#------------------------------------------------------------------------------
#$Date: 2022-01-29 01:51:55 +0200 (Sat, 29 Jan 2022) $
#$Revision: 272327 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/93/7709382.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_7709382
loop_
_publ_author_name
'Costes, Jean-Pierre'
'Duhayon, Carine'
'Vendier, Laure'
'Wernsdorfer, Wolfgang'
_publ_section_title
;
 Structural determinations and magnetic properties of a “chiral at
 metal” complex and its resulting [Cu--Ln]2 compounds
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT04249A
_journal_year                    2022
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C66 H58 Cu2 F24 N8 O18 Tb2'
_chemical_formula_sum            'C66 H58 Cu2 F24 N8 O18 Tb2'
_chemical_formula_weight         2152.17
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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
;
2021-12-01 deposited with the CCDC.	2022-01-24 downloaded from the CCDC.
;
_cell_angle_alpha                110.869(5)
_cell_angle_beta                 94.722(5)
_cell_angle_gamma                93.723(5)
_cell_formula_units_Z            1
_cell_length_a                   11.762(5)
_cell_length_b                   13.282(5)
_cell_length_c                   14.143(5)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    180
_cell_measurement_theta_max      26.05
_cell_measurement_theta_min      1.65
_cell_measurement_wavelength     0.71073
_cell_volume                     2046.9(14)
_computing_cell_refinement       'Stoe IPDS software (Stoe, 1996)'
_computing_data_collection       'Stoe IPDS software (Stoe, 1996)'
_computing_data_reduction        'XRED (Stoe, 1.08, 1996)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'
_diffrn_ambient_temperature      180
_diffrn_measured_fraction_theta_full 0.939
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_device       'Stoe IPDS'
_diffrn_measurement_method       φ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_unetI/netI     0.0351
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19355
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.51
_diffrn_standards_decay_%        0.1
_diffrn_standards_interval_time  4
_diffrn_standards_number         200
_exptl_absorpt_coefficient_mu    2.342
_exptl_absorpt_correction_T_max  0.9321
_exptl_absorpt_correction_T_min  0.8122
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.746
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1058
_exptl_crystal_size_max          0.375
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.125
_refine_diff_density_max         3.154
_refine_diff_density_min         -2.015
_refine_diff_density_rms         0.244
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.04
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     429
_refine_ls_number_reflns         7025
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0909
_refine_ls_R_factor_gt           0.0827
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1638P)²+21.6382P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2325
_refine_ls_wR_factor_ref         0.2421
_reflns_number_gt                6104
_reflns_number_total             7025
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            d1dt04249a2.cif
_cod_data_source_block           jpc121006
_cod_database_code               7709382
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C24 C 0.425(2) 0.3039(18) 0.4348(17) 0.096(6) Uiso 1 1 d . . .
C27A C 0.5552(15) 0.3359(13) 0.4668(12) 0.108(4) Uiso 1 1 d D . .
F7A F 0.6040(18) 0.2478(11) 0.4580(14) 0.171(4) Uiso 1 1 d D . .
F8A F 0.6076(18) 0.3864(14) 0.4168(13) 0.171(4) Uiso 1 1 d D . .
F9A F 0.5594(18) 0.3968(14) 0.5622(11) 0.171(4) Uiso 1 1 d D . .
C25 C 0.340(2) 0.343(2) 0.505(2) 0.109(7) Uiso 1 1 d . . .
H25 H 0.3631 0.3863 0.5727 0.131 Uiso 1 1 calc R . .
C26 C 0.2081(18) 0.312(2) 0.464(2) 0.123(8) Uiso 1 1 d D . .
C28A C 0.1399(15) 0.3610(13) 0.5465(12) 0.108(4) Uiso 1 1 d D . .
F10A F 0.1775(16) 0.4593(13) 0.6056(14) 0.174(4) Uiso 1 1 d D . .
F11A F 0.1057(17) 0.3024(13) 0.5959(15) 0.174(4) Uiso 1 1 d D . .
F12A F 0.0412(14) 0.3630(15) 0.4946(13) 0.174(4) Uiso 1 1 d D . .
C32 C 0.4986(10) 0.0623(9) 0.1913(8) 0.039(2) Uani 1 1 d . . .
H32 H 0.5275 0.1242 0.2466 0.047 Uiso 1 1 calc R . .
C33 C 0.5281(14) -0.1132(12) 0.0740(12) 0.065(4) Uani 1 1 d . . .
H33A H 0.5416 -0.1751 0.0918 0.097 Uiso 1 1 calc R . .
H33B H 0.5699 -0.1148 0.018 0.097 Uiso 1 1 calc R . .
H33C H 0.4477 -0.1148 0.0546 0.097 Uiso 1 1 calc R . .
C34 C 0.6717(13) -0.0142(16) 0.2169(13) 0.072(4) Uani 1 1 d . . .
H34A H 0.7067 0.0589 0.2491 0.107 Uiso 1 1 calc R . .
H34B H 0.7217 -0.0568 0.1718 0.107 Uiso 1 1 calc R . .
H34C H 0.6583 -0.0443 0.268 0.107 Uiso 1 1 calc R . .
C36 C 0.1204(9) 0.0541(8) -0.0305(8) 0.032(2) Uani 1 1 d . . .
N4 N 0.5662(9) -0.0148(10) 0.1609(8) 0.049(3) Uani 1 1 d . . .
O5 O 0.3999(7) 0.0600(6) 0.1531(6) 0.0386(17) Uani 1 1 d . . .
O6 O 0.1853(7) 0.0963(6) 0.0541(5) 0.0378(16) Uani 1 1 d . . .
O7 O 0.1857(8) 0.2355(7) 0.3924(6) 0.054(2) Uani 1 1 d . . .
O8 O 0.4039(8) 0.2436(7) 0.3415(7) 0.054(2) Uani 1 1 d . . .
C1 C 0.2938(9) -0.0618(9) 0.2773(8) 0.034(2) Uani 1 1 d . A .
C2 C 0.3895(10) -0.0094(10) 0.3493(8) 0.041(2) Uani 1 1 d . . .
H2 H 0.3954 0.0654 0.3824 0.049 Uiso 1 1 calc R . .
C3 C 0.4742(11) -0.0668(12) 0.3715(10) 0.048(3) Uani 1 1 d . . .
H3 H 0.5359 -0.0302 0.4197 0.058 Uiso 1 1 calc R . .
C4 C 0.4696(12) -0.1773(14) 0.3239(12) 0.062(4) Uani 1 1 d . . .
H4 H 0.5292 -0.215 0.3369 0.074 Uiso 1 1 calc R . .
C5 C 0.3747(12) -0.2311(11) 0.2565(12) 0.057(3) Uani 1 1 d . . .
H5 H 0.3689 -0.3063 0.2269 0.068 Uiso 1 1 calc R . .
C6 C 0.2851(10) -0.1747(10) 0.2307(9) 0.042(2) Uani 1 1 d . . .
C7 C -0.0506(9) 0.1269(8) 0.1769(8) 0.033(2) Uani 1 1 d . A .
C8 C -0.1265(9) 0.0621(8) 0.0911(8) 0.034(2) Uani 1 1 d . . .
C9 C -0.2209(10) 0.1094(9) 0.0613(10) 0.044(3) Uani 1 1 d . . .
H9 H -0.27 0.0691 0.0031 0.053 Uiso 1 1 calc R . .
C10 C -0.2411(12) 0.2131(11) 0.1162(11) 0.060(4) Uani 1 1 d . . .
H10 H -0.3011 0.2439 0.0933 0.072 Uiso 1 1 calc R . .
C11 C -0.1728(12) 0.2723(10) 0.2054(10) 0.053(3) Uani 1 1 d . . .
H11 H -0.1906 0.3404 0.2458 0.063 Uiso 1 1 calc R . .
C12 C -0.0767(9) 0.2292(9) 0.2348(9) 0.039(2) Uani 1 1 d . . .
H12 H -0.0297 0.2699 0.2942 0.046 Uiso 1 1 calc R . .
C13 C 0.1881(11) -0.2415(9) 0.1633(9) 0.046(3) Uani 1 1 d . . .
H13 H 0.1937 -0.3155 0.1348 0.055 Uiso 1 1 calc R . .
C14 C -0.0023(12) -0.2809(9) 0.0752(10) 0.050(3) Uani 1 1 d . . .
C15A C 0.026(3) -0.398(3) 0.012(3) 0.069(6) Uani 0.44 1 d P A 1
H15A H 0.0921 -0.3929 -0.0231 0.103 Uiso 0.44 1 calc PR A 1
H15B H -0.038 -0.4356 -0.0372 0.103 Uiso 0.44 1 calc PR A 1
H15C H 0.0427 -0.436 0.0566 0.103 Uiso 0.44 1 calc PR A 1
C15B C -0.098(3) -0.303(2) 0.144(2) 0.069(6) Uani 0.56 1 d P A 2
H15D H -0.0676 -0.3453 0.1809 0.103 Uiso 0.56 1 calc PR A 2
H15E H -0.1653 -0.3422 0.1 0.103 Uiso 0.56 1 calc PR A 2
H15F H -0.1162 -0.2354 0.1902 0.103 Uiso 0.56 1 calc PR A 2
C17 C -0.0563(12) -0.2268(8) 0.0070(9) 0.046(3) Uani 1 1 d . A .
H17 H -0.0839 -0.2607 -0.0615 0.055 Uiso 1 1 calc R . .
C19 C 0.388(2) 0.3719(19) 0.1864(18) 0.099(6) Uiso 1 1 d . A .
C22A C 0.5069(15) 0.4186(12) 0.1615(11) 0.108(4) Uiso 1 1 d D . .
F1A F 0.5272(16) 0.3644(12) 0.0700(10) 0.159(4) Uiso 1 1 d D . .
F2A F 0.5855(16) 0.4071(13) 0.2278(11) 0.159(4) Uiso 1 1 d D . .
F3A F 0.5068(17) 0.5219(11) 0.1766(12) 0.159(4) Uiso 1 1 d D . .
C20 C 0.301(2) 0.456(2) 0.228(2) 0.117(8) Uiso 1 1 d . . .
H20 H 0.3127 0.5258 0.227 0.14 Uiso 1 1 calc R . .
C21 C 0.2025(18) 0.4235(16) 0.2663(15) 0.084(5) Uiso 1 1 d . A .
C23A C 0.1283(13) 0.5090(12) 0.3071(11) 0.108(4) Uiso 1 1 d D . .
F4A F 0.1746(13) 0.6082(12) 0.3275(12) 0.146(3) Uiso 1 1 d D . .
F5A F 0.0334(13) 0.4927(13) 0.2472(10) 0.146(3) Uiso 1 1 d D . .
F6A F 0.1037(14) 0.5027(13) 0.3948(10) 0.146(3) Uiso 1 1 d D . .
C29 C -0.0632(11) 0.0303(10) 0.3773(8) 0.044(3) Uani 1 1 d . A .
H29 H -0.0334 0.0946 0.3724 0.053 Uiso 1 1 calc R . .
C30 C -0.1790(12) -0.0575(12) 0.4637(10) 0.055(3) Uani 1 1 d . . .
H30A H -0.2591 -0.0709 0.4391 0.082 Uiso 1 1 calc R . .
H30B H -0.1696 -0.0468 0.5348 0.082 Uiso 1 1 calc R . .
H30C H -0.1403 -0.1184 0.4266 0.082 Uiso 1 1 calc R . .
C31 C -0.1548(15) 0.1409(13) 0.5202(11) 0.066(4) Uani 1 1 d . . .
H31A H -0.1129 0.198 0.5069 0.1 Uiso 1 1 calc R . .
H31B H -0.132 0.1458 0.5886 0.1 Uiso 1 1 calc R . .
H31C H -0.2355 0.1477 0.5121 0.1 Uiso 1 1 calc R . .
N1 N 0.0959(9) -0.2073(7) 0.1399(7) 0.043(2) Uani 1 1 d . A .
N2 N -0.0571(8) -0.1109(6) 0.0686(6) 0.0332(18) Uani 1 1 d . . .
N3 N -0.1309(9) 0.0377(9) 0.4497(7) 0.046(2) Uani 1 1 d . . .
O1 O 0.2166(6) -0.0011(5) 0.2556(5) 0.0338(15) Uani 1 1 d . . .
O2 O 0.0476(6) 0.0934(5) 0.2071(5) 0.0322(15) Uani 1 1 d . . .
O3 O 0.1730(7) 0.3279(6) 0.2469(7) 0.049(2) Uani 1 1 d . . .
O4 O 0.3680(8) 0.2763(6) 0.1585(8) 0.056(2) Uani 1 1 d . . .
O9 O -0.0367(8) -0.0547(8) 0.3163(6) 0.050(2) Uani 1 1 d . . .
Cu1 Cu 0.06359(11) -0.05668(9) 0.18022(9) 0.0317(3) Uani 1 1 d . A .
Tb1 Tb 0.24295(4) 0.16092(3) 0.21917(3) 0.0310(2) Uani 1 1 d . A .
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 0 '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 0.006 '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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O8 C24 C25 126(2) . . ?
O8 C24 C27A 111.6(18) . . ?
C25 C24 C27A 122(2) . . ?
F8A C27A F9A 110.9(11) . . ?
F8A C27A F7A 108.8(11) . . ?
F9A C27A F7A 109.9(11) . . ?
F8A C27A C24 116.3(17) . . ?
F9A C27A C24 102.7(16) . . ?
F7A C27A C24 108.1(16) . . ?
C24 C25 C26 119(2) . . ?
C24 C25 H25 120.4 . . ?
C26 C25 H25 120.4 . . ?
O7 C26 C28A 130(2) . . ?
O7 C26 C25 116.2(18) . . ?
C28A C26 C25 110(2) . . ?
F11A C28A F10A 112.7(11) . . ?
F11A C28A F12A 99.9(13) . . ?
F10A C28A F12A 108.7(11) . . ?
F11A C28A C26 117.1(19) . . ?
F10A C28A C26 115.0(19) . . ?
F12A C28A C26 101.1(14) . . ?
O5 C32 N4 125.7(11) . . ?
O5 C32 H32 117.2 . . ?
N4 C32 H32 117.2 . . ?
N4 C33 H33A 109.5 . . ?
N4 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
N4 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N4 C34 H34A 109.5 . . ?
N4 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
N4 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O6 C36 N2 122.7(9) . 2 ?
O6 C36 C8 117.8(9) . 2 ?
N2 C36 C8 119.2(9) 2 2 ?
C32 N4 C34 122.7(13) . . ?
C32 N4 C33 120.5(11) . . ?
C34 N4 C33 116.3(12) . . ?
C32 O5 Tb1 131.6(7) . . ?
C36 O6 Tb1 161.0(7) . . ?
C26 O7 Tb1 138.2(15) . . ?
C24 O8 Tb1 138.7(13) . . ?
O1 C1 C6 123.1(10) . . ?
O1 C1 C2 118.5(10) . . ?
C6 C1 C2 118.4(10) . . ?
C3 C2 C1 121.2(11) . . ?
C3 C2 H2 119.4 . . ?
C1 C2 H2 119.4 . . ?
C4 C3 C2 121.4(12) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C3 C4 C5 118.6(11) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 H4 120.7 . . ?
C4 C5 C6 121.9(12) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C1 C6 C5 118.5(11) . . ?
C1 C6 C13 125.4(10) . . ?
C5 C6 C13 116.0(11) . . ?
O2 C7 C12 117.5(9) . . ?
O2 C7 C8 123.1(9) . . ?
C12 C7 C8 119.4(10) . . ?
C7 C8 C9 118.0(9) . . ?
C7 C8 C36 126.1(9) . 2 ?
C9 C8 C36 115.8(9) . 2 ?
C10 C9 C8 121.3(11) . . ?
C10 C9 H9 119.4 . . ?
C8 C9 H9 119.4 . . ?
C9 C10 C11 120.2(11) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C10 C11 C12 119.6(11) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
C7 C12 C11 121.0(11) . . ?
C7 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
N1 C13 C6 125.3(10) . . ?
N1 C13 H13 117.4 . . ?
C6 C13 H13 117.4 . . ?
N1 C14 C17 107.9(9) . . ?
N1 C14 C15A 115.0(16) . . ?
C17 C14 C15A 111.4(16) . . ?
N1 C14 C15B 111.0(14) . . ?
C17 C14 C15B 108.6(14) . . ?
C15A C14 C15B 102.8(19) . . ?
C14 C15A H15A 109.5 . . ?
C14 C15A H15B 109.5 . . ?
C14 C15A H15C 109.5 . . ?
C14 C15B H15D 109.5 . . ?
C14 C15B H15E 109.5 . . ?
H15D C15B H15E 109.5 . . ?
C14 C15B H15F 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?
N2 C17 C14 107.9(9) . . ?
N2 C17 H17 126.1 . . ?
C14 C17 H17 126.1 . . ?
O4 C19 C20 126(2) . . ?
O4 C19 C22A 117.5(19) . . ?
C20 C19 C22A 115.8(19) . . ?
F1A C22A F3A 110.9(11) . . ?
F1A C22A F2A 110.3(11) . . ?
F3A C22A F2A 108.8(10) . . ?
F1A C22A C19 111.3(16) . . ?
F3A C22A C19 110.8(16) . . ?
F2A C22A C19 104.7(15) . . ?
C21 C20 C19 118(2) . . ?
C21 C20 H20 120.9 . . ?
C19 C20 H20 120.9 . . ?
O3 C21 C20 121(2) . . ?
O3 C21 C23A 123.2(18) . . ?
C20 C21 C23A 114.3(18) . . ?
F5A C23A F4A 108.8(10) . . ?
F5A C23A F6A 108.7(10) . . ?
F4A C23A F6A 106.8(10) . . ?
F5A C23A C21 111.3(15) . . ?
F4A C23A C21 115.7(16) . . ?
F6A C23A C21 105.3(15) . . ?
O9 C29 N3 125.3(12) . . ?
O9 C29 H29 117.3 . . ?
N3 C29 H29 117.3 . . ?
N3 C30 H30A 109.5 . . ?
N3 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
N3 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N3 C31 H31A 109.5 . . ?
N3 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
N3 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C13 N1 C14 122.3(10) . . ?
C13 N1 Cu1 126.5(8) . . ?
C14 N1 Cu1 111.2(7) . . ?
C36 N2 C17 117.4(9) 2 . ?
C36 N2 Cu1 127.2(7) 2 . ?
C17 N2 Cu1 113.6(7) . . ?
C29 N3 C30 121.0(11) . . ?
C29 N3 C31 121.7(12) . . ?
C30 N3 C31 117.3(12) . . ?
C1 O1 Cu1 125.2(6) . . ?
C1 O1 Tb1 130.4(6) . . ?
Cu1 O1 Tb1 98.5(3) . . ?
C7 O2 Cu1 121.8(6) . . ?
C7 O2 Tb1 131.1(6) . . ?
Cu1 O2 Tb1 100.4(3) . . ?
C21 O3 Tb1 143.1(12) . . ?
C19 O4 Tb1 131.6(13) . . ?
C29 O9 Cu1 121.5(8) . . ?
O2 Cu1 N2 95.5(3) . . ?
O2 Cu1 N1 171.7(4) . . ?
N2 Cu1 N1 84.7(4) . . ?
O2 Cu1 O1 83.7(3) . . ?
N2 Cu1 O1 160.3(4) . . ?
N1 Cu1 O1 93.3(4) . . ?
O2 Cu1 O9 91.8(3) . . ?
N2 Cu1 O9 100.9(4) . . ?
N1 Cu1 O9 96.2(4) . . ?
O1 Cu1 O9 98.7(3) . . ?
O2 Cu1 Tb1 45.0(2) . . ?
N2 Cu1 Tb1 123.0(2) . . ?
N1 Cu1 Tb1 128.6(3) . . ?
O1 Cu1 Tb1 45.5(2) . . ?
O9 Cu1 Tb1 116.1(2) . . ?
O6 Tb1 O3 94.3(3) . . ?
O6 Tb1 O8 143.5(3) . . ?
O3 Tb1 O8 91.2(3) . . ?
O6 Tb1 O2 75.6(3) . . ?
O3 Tb1 O2 85.5(3) . . ?
O8 Tb1 O2 140.9(3) . . ?
O6 Tb1 O1 100.0(3) . . ?
O3 Tb1 O1 143.0(3) . . ?
O8 Tb1 O1 96.9(3) . . ?
O2 Tb1 O1 65.7(2) . . ?
O6 Tb1 O5 78.9(3) . . ?
O3 Tb1 O5 141.7(3) . . ?
O8 Tb1 O5 74.6(3) . . ?
O2 Tb1 O5 127.7(2) . . ?
O1 Tb1 O5 75.0(2) . . ?
O6 Tb1 O7 146.3(3) . . ?
O3 Tb1 O7 69.8(3) . . ?
O8 Tb1 O7 68.7(3) . . ?
O2 Tb1 O7 73.7(3) . . ?
O1 Tb1 O7 79.7(3) . . ?
O5 Tb1 O7 131.9(3) . . ?
O6 Tb1 O4 78.5(3) . . ?
O3 Tb1 O4 68.8(3) . . ?
O8 Tb1 O4 70.0(4) . . ?
O2 Tb1 O4 141.7(3) . . ?
O1 Tb1 O4 147.5(3) . . ?
O5 Tb1 O4 72.9(3) . . ?
O7 Tb1 O4 119.3(3) . . ?
O6 Tb1 Cu1 74.6(2) . . ?
O3 Tb1 Cu1 120.1(2) . . ?
O8 Tb1 Cu1 131.7(3) . . ?
O2 Tb1 Cu1 34.66(16) . . ?
O1 Tb1 Cu1 35.95(17) . . ?
O5 Tb1 Cu1 94.64(18) . . ?
O7 Tb1 Cu1 87.7(2) . . ?
O4 Tb1 Cu1 152.1(2) . . ?
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
C24 O8 1.27(2) . ?
C24 C25 1.45(3) . ?
C24 C27A 1.55(3) . ?
C27A F8A 1.30(3) . ?
C27A F9A 1.298(10) . ?
C27A F7A 1.31(3) . ?
C25 C26 1.59(3) . ?
C25 H25 0.93 . ?
C26 O7 1.15(3) . ?
C26 C28A 1.45(3) . ?
C28A F11A 1.28(3) . ?
C28A F10A 1.30(3) . ?
C28A F12A 1.328(10) . ?
C32 O5 1.233(13) . ?
C32 N4 1.310(16) . ?
C32 H32 0.93 . ?
C33 N4 1.452(19) . ?
C33 H33A 0.96 . ?
C33 H33B 0.96 . ?
C33 H33C 0.96 . ?
C34 N4 1.414(18) . ?
C34 H34A 0.96 . ?
C34 H34B 0.96 . ?
C34 H34C 0.96 . ?
C36 O6 1.282(12) . ?
C36 N2 1.308(13) 2 ?
C36 C8 1.485(14) 2 ?
O5 Tb1 2.406(8) . ?
O6 Tb1 2.210(7) . ?
O7 Tb1 2.463(9) . ?
O8 Tb1 2.371(8) . ?
C1 O1 1.339(12) . ?
C1 C6 1.400(16) . ?
C1 C2 1.412(16) . ?
C2 C3 1.375(17) . ?
C2 H2 0.93 . ?
C3 C4 1.37(2) . ?
C3 H3 0.93 . ?
C4 C5 1.38(2) . ?
C4 H4 0.93 . ?
C5 C6 1.427(15) . ?
C5 H5 0.93 . ?
C6 C13 1.444(17) . ?
C7 O2 1.354(12) . ?
C7 C12 1.384(15) . ?
C7 C8 1.409(15) . ?
C8 C9 1.418(14) . ?
C8 C36 1.485(14) 2 ?
C9 C10 1.366(18) . ?
C9 H9 0.93 . ?
C10 C11 1.378(18) . ?
C10 H10 0.93 . ?
C11 C12 1.397(17) . ?
C11 H11 0.93 . ?
C12 H12 0.93 . ?
C13 N1 1.266(15) . ?
C13 H13 0.93 . ?
C14 N1 1.473(15) . ?
C14 C17 1.516(16) . ?
C14 C15A 1.57(4) . ?
C14 C15B 1.62(3) . ?
C15A H15A 0.96 . ?
C15A H15B 0.96 . ?
C15A H15C 0.96 . ?
C15B H15D 0.96 . ?
C15B H15E 0.96 . ?
C15B H15F 0.96 . ?
C17 N2 1.476(13) . ?
C17 H17 0.93 . ?
C19 O4 1.19(2) . ?
C19 C20 1.56(3) . ?
C19 C22A 1.61(3) . ?
C22A F1A 1.288(10) . ?
C22A F3A 1.311(10) . ?
C22A F2A 1.318(10) . ?
C20 C21 1.43(3) . ?
C20 H20 0.93 . ?
C21 O3 1.22(2) . ?
C21 C23A 1.46(3) . ?
C23A F5A 1.302(10) . ?
C23A F4A 1.313(10) . ?
C23A F6A 1.326(10) . ?
C29 O9 1.229(15) . ?
C29 N3 1.329(15) . ?
C29 H29 0.93 . ?
C30 N3 1.435(17) . ?
C30 H30A 0.96 . ?
C30 H30B 0.96 . ?
C30 H30C 0.96 . ?
C31 N3 1.440(18) . ?
C31 H31A 0.96 . ?
C31 H31B 0.96 . ?
C31 H31C 0.96 . ?
N1 Cu1 1.947(9) . ?
N2 C36 1.308(13) 2 ?
N2 Cu1 1.927(9) . ?
O1 Cu1 1.968(7) . ?
O1 Tb1 2.392(7) . ?
O2 Cu1 1.917(7) . ?
O2 Tb1 2.382(7) . ?
O3 Tb1 2.328(7) . ?
O4 Tb1 2.470(9) . ?
O9 Cu1 2.332(8) . ?
Cu1 Tb1 3.3150(16) . ?
