#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:57:22 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179221 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/45/4314542.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_4314542
loop_
_publ_author_name
'Qi-Bing Bo'
'Guo-Xin Sun'
'Dong-Ling Geng'
_publ_section_title
;
 Novel Three-Dimensional Pillared-Layer Ln(III)-Cu(I) Coordination
 Polymers Featuring Spindle-Shaped Heterometallic Building Units
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              561
_journal_page_last               571
_journal_paper_doi               10.1021/ic901730f
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C51 H33 Cu3 N9 O12 Tb, 4(H2 O)'
_chemical_formula_sum            'C51 H41 Cu3 N9 O16 Tb'
_chemical_formula_weight         1385.47
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_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                 105.241(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.660(3)
_cell_length_b                   10.5129(11)
_cell_length_c                   21.702(2)
_cell_measurement_reflns_used    10116
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.626
_cell_measurement_theta_min      2.344
_cell_volume                     5208.2(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0567
_diffrn_reflns_av_sigmaI/netI    0.0610
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            25123
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    2.630
_exptl_absorpt_correction_T_max  0.3907
_exptl_absorpt_correction_T_min  0.0278
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellowish
_exptl_crystal_density_diffrn    1.767
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2760
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.44
_refine_diff_density_max         1.609
_refine_diff_density_min         -1.411
_refine_diff_density_rms         0.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     724
_refine_ls_number_reflns         9071
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0774
_refine_ls_R_factor_gt           0.0633
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0970P)²+64.2277P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1784
_refine_ls_wR_factor_ref         0.1871
_reflns_number_gt                7405
_reflns_number_total             9071
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901730f_si_002_6.cif
_cod_data_source_block           Tb-Cu
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        5208.3(10)
_cod_database_code               4314542
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.0000 0.77269(5) 0.7500 0.01997(17) Uani 1 2 d S . .
Tb2 Tb 0.5000 0.47060(6) 0.2500 0.02165(18) Uani 1 2 d S . .
Cu1 Cu 0.21306(6) 0.66750(14) 0.79011(5) 0.0380(3) Uani 1 1 d . . .
Cu2 Cu 0.26890(7) 0.63646(13) 0.30518(6) 0.0424(4) Uani 1 1 d . . .
Cu3 Cu 0.68655(6) 0.04914(12) 0.37913(5) 0.0353(3) Uani 1 1 d . . .
N1 N 0.0475(3) 0.8988(7) 0.6794(4) 0.0265(17) Uani 1 1 d . . .
N2 N 0.0000 0.5342(9) 0.7500 0.022(2) Uani 1 2 d S . .
N3 N 0.4814(3) 0.3633(7) 0.3478(3) 0.0262(17) Uani 1 1 d . . .
N4 N 0.5000 0.7081(12) 0.2500 0.037(3) Uani 1 2 d S . .
N5 N 0.2272(3) 0.6806(8) 0.7068(3) 0.0298(18) Uani 1 1 d . . .
N6 N 0.2596(4) 0.6566(8) 0.3905(4) 0.0307(18) Uani 1 1 d . . .
N7 N 0.2226(3) 0.6925(8) 0.8800(4) 0.0277(17) Uani 1 1 d . . .
N8 N 0.2578(4) 0.6596(8) 1.2157(3) 0.0307(18) Uani 1 1 d . . .
N9 N 0.6954(4) 0.0089(8) 0.4670(4) 0.0309(18) Uani 1 1 d . . .
N10 N 0.6912(3) -0.0466(8) 0.7930(4) 0.0309(18) Uani 1 1 d . . .
O1 O 0.0686(3) 0.9317(6) 0.8027(3) 0.0328(15) Uani 1 1 d . . .
O2 O 0.1338(3) 1.0870(7) 0.8028(4) 0.0401(17) Uani 1 1 d . . .
O3 O -0.0234(3) 0.7074(7) 0.6381(3) 0.0341(16) Uani 1 1 d . . .
O4 O -0.0257(4) 0.7420(9) 0.5361(4) 0.060(2) Uani 1 1 d . . .
O5 O 0.0944(3) 0.6714(6) 0.7587(3) 0.0286(14) Uani 1 1 d . . .
O6 O 0.1525(3) 0.5008(6) 0.7756(3) 0.0300(15) Uani 1 1 d . . .
O7 O 0.4118(3) 0.5361(7) 0.2801(3) 0.0367(16) Uani 1 1 d . . .
O8 O 0.3507(3) 0.5205(8) 0.3430(4) 0.050(2) Uani 1 1 d . . .
O9 O 0.5655(3) 0.2974(6) 0.2955(3) 0.0306(15) Uani 1 1 d . . .
O10 O 0.6035(3) 0.1606(7) 0.3741(3) 0.0372(17) Uani 1 1 d . . .
O11 O 0.4457(3) 0.5697(7) 0.1521(3) 0.0387(17) Uani 1 1 d . . .
O12 O 0.4230(3) 0.7404(8) 0.0885(3) 0.0458(19) Uani 1 1 d . . .
O13 O 0.9207(4) 0.4938(11) 0.9966(6) 0.090(4) Uani 1 1 d . . .
H13C H 0.9353 0.4244 1.0138 0.108 Uiso 1 1 d R . .
H13D H 0.9269 0.4984 0.9598 0.108 Uiso 1 1 d R . .
O14 O 0.9474(8) 0.5262(13) 0.3816(6) 0.126(6) Uani 1 1 d . . .
H14C H 0.9669 0.4615 0.3757 0.151 Uiso 1 1 d R . .
H14D H 0.9714 0.5844 0.3986 0.151 Uiso 1 1 d R . .
O15 O 0.8936(5) 0.9510(14) 0.0617(6) 0.107(4) Uani 1 1 d . . .
H15C H 0.9040 0.9833 0.0989 0.128 Uiso 1 1 d R . .
H15D H 0.9145 0.8854 0.0610 0.128 Uiso 1 1 d R . .
O16 O 0.9664(7) 0.7260(13) 0.0596(6) 0.114(5) Uani 1 1 d . . .
H16C H 0.9873 0.7460 0.0346 0.137 Uiso 1 1 d R . .
H16D H 0.9495 0.6559 0.0467 0.137 Uiso 1 1 d R . .
C1 C 0.0975(4) 1.0070(8) 0.7758(5) 0.027(2) Uani 1 1 d . . .
C2 C 0.0837(4) 0.9932(9) 0.7041(5) 0.028(2) Uani 1 1 d . . .
C3 C 0.1063(5) 1.0731(11) 0.6651(5) 0.042(3) Uani 1 1 d . . .
H3 H 0.1309 1.1401 0.6828 0.050 Uiso 1 1 calc R . .
C4 C 0.0922(5) 1.0528(11) 0.6012(6) 0.045(3) Uani 1 1 d . . .
H4 H 0.1075 1.1054 0.5750 0.054 Uiso 1 1 calc R . .
C5 C 0.0555(5) 0.9545(11) 0.5749(5) 0.041(3) Uani 1 1 d . . .
H5 H 0.0460 0.9385 0.5313 0.049 Uiso 1 1 calc R . .
C6 C 0.0325(4) 0.8787(9) 0.6160(5) 0.029(2) Uani 1 1 d . . .
C7 C -0.0097(4) 0.7692(10) 0.5953(5) 0.034(2) Uani 1 1 d . . .
C8 C 0.1031(4) 0.5534(8) 0.7649(4) 0.0231(19) Uani 1 1 d . . .
C9 C 0.0503(4) 0.4700(8) 0.7583(4) 0.0245(19) Uani 1 1 d . . .
C10 C 0.0519(5) 0.3380(9) 0.7592(5) 0.038(2) Uani 1 1 d . . .
H10 H 0.0875 0.2958 0.7659 0.046 Uiso 1 1 calc R . .
C11 C 0.0000 0.2684(15) 0.7500 0.054(5) Uani 1 2 d S . .
H11 H 0.0000 0.1800 0.7500 0.065 Uiso 1 2 calc SR . .
C12 C 0.3968(4) 0.4976(10) 0.3288(5) 0.032(2) Uani 1 1 d . . .
C13 C 0.4384(4) 0.4069(10) 0.3717(4) 0.032(2) Uani 1 1 d . . .
C14 C 0.4370(5) 0.3767(11) 0.4331(5) 0.042(3) Uani 1 1 d . . .
H14 H 0.4081 0.4099 0.4504 0.051 Uiso 1 1 calc R . .
C15 C 0.4801(5) 0.2949(12) 0.4688(5) 0.049(3) Uani 1 1 d . . .
H15 H 0.4804 0.2728 0.5103 0.059 Uiso 1 1 calc R . .
C16 C 0.5219(5) 0.2477(11) 0.4412(5) 0.043(3) Uani 1 1 d . . .
H16 H 0.5504 0.1916 0.4636 0.051 Uiso 1 1 calc R . .
C17 C 0.5211(4) 0.2839(9) 0.3809(5) 0.030(2) Uani 1 1 d . . .
C18 C 0.5685(4) 0.2440(8) 0.3473(4) 0.0222(18) Uani 1 1 d . . .
C19 C 0.4454(4) 0.6880(10) 0.1404(5) 0.037(2) Uani 1 1 d . . .
C20 C 0.4735(5) 0.7709(10) 0.1974(5) 0.040(3) Uani 1 1 d . . .
C21 C 0.4720(6) 0.9020(12) 0.1956(7) 0.060(4) Uani 1 1 d . . .
H21 H 0.4526 0.9451 0.1587 0.072 Uiso 1 1 calc R . .
C22 C 0.5000 0.967(2) 0.2500 0.073(6) Uani 1 2 d S . .
H22 H 0.5000 1.0554 0.2500 0.088 Uiso 1 2 calc SR . .
C23 C 0.1840(4) 0.7191(11) 0.6563(5) 0.036(2) Uani 1 1 d . . .
H23 H 0.1491 0.7477 0.6635 0.044 Uiso 1 1 calc R . .
C24 C 0.1892(4) 0.7179(10) 0.5941(4) 0.032(2) Uani 1 1 d . . .
H24 H 0.1581 0.7453 0.5608 0.038 Uiso 1 1 calc R . .
C25 C 0.2405(4) 0.6758(9) 0.5814(4) 0.030(2) Uani 1 1 d . . .
C26 C 0.2854(4) 0.6356(9) 0.6345(4) 0.028(2) Uani 1 1 d . . .
H26 H 0.3207 0.6060 0.6290 0.033 Uiso 1 1 calc R . .
C27 C 0.2764(5) 0.6403(10) 0.6939(5) 0.038(2) Uani 1 1 d . . .
H27 H 0.3068 0.6135 0.7280 0.045 Uiso 1 1 calc R . .
C28 C 0.3066(5) 0.6680(10) 0.4406(5) 0.034(2) Uani 1 1 d . . .
H28 H 0.3435 0.6717 0.4331 0.041 Uiso 1 1 calc R . .
C29 C 0.3025(4) 0.6745(9) 0.5033(4) 0.031(2) Uani 1 1 d . . .
H29 H 0.3360 0.6846 0.5368 0.037 Uiso 1 1 calc R . .
C30 C 0.2478(4) 0.6659(9) 0.5152(4) 0.0253(19) Uani 1 1 d . . .
C31 C 0.1995(5) 0.6539(10) 0.4633(5) 0.038(2) Uani 1 1 d . . .
H31 H 0.1620 0.6485 0.4691 0.045 Uiso 1 1 calc R . .
C32 C 0.2079(5) 0.6502(10) 0.4036(5) 0.036(2) Uani 1 1 d . . .
H32 H 0.1748 0.6426 0.3693 0.044 Uiso 1 1 calc R . .
C33 C 0.1761(4) 0.7213(9) 0.9057(4) 0.029(2) Uani 1 1 d . . .
H33 H 0.1400 0.7418 0.8783 0.035 Uiso 1 1 calc R . .
C34 C 0.1821(4) 0.7204(9) 0.9697(5) 0.028(2) Uani 1 1 d . . .
H34 H 0.1496 0.7381 0.9849 0.034 Uiso 1 1 calc R . .
C35 C 0.2341(4) 0.6944(9) 1.0119(4) 0.0254(19) Uani 1 1 d . . .
C36 C 0.2819(4) 0.6697(9) 0.9872(4) 0.028(2) Uani 1 1 d . . .
H36 H 0.3188 0.6540 1.0142 0.034 Uiso 1 1 calc R . .
C37 C 0.2731(4) 0.6691(9) 0.9214(5) 0.030(2) Uani 1 1 d . . .
H37 H 0.3050 0.6509 0.9055 0.036 Uiso 1 1 calc R . .
C38 C 0.3009(4) 0.6940(10) 1.1916(5) 0.032(2) Uani 1 1 d . . .
H38 H 0.3375 0.7090 1.2195 0.039 Uiso 1 1 calc R . .
C39 C 0.2945(4) 0.7095(9) 1.1257(4) 0.028(2) Uani 1 1 d . . .
H39 H 0.3267 0.7347 1.1116 0.034 Uiso 1 1 calc R . .
C40 C 0.2417(4) 0.6881(8) 1.0817(4) 0.0225(18) Uani 1 1 d . . .
C41 C 0.1953(4) 0.6540(9) 1.1076(4) 0.026(2) Uani 1 1 d . . .
H41 H 0.1583 0.6399 1.0805 0.032 Uiso 1 1 calc R . .
C42 C 0.2038(4) 0.6415(9) 1.1716(5) 0.031(2) Uani 1 1 d . . .
H42 H 0.1718 0.6196 1.1869 0.037 Uiso 1 1 calc R . .
C43 C 0.6463(5) -0.0170(9) 0.4843(5) 0.033(2) Uani 1 1 d . . .
H43 H 0.6115 -0.0272 0.4526 0.040 Uiso 1 1 calc R . .
C44 C 0.6450(4) -0.0293(9) 0.5475(4) 0.032(2) Uani 1 1 d . . .
H44 H 0.6099 -0.0465 0.5575 0.038 Uiso 1 1 calc R . .
C45 C 0.6972(4) -0.0157(9) 0.5967(5) 0.032(2) Uani 1 1 d . . .
C46 C 0.7473(4) 0.0093(9) 0.5784(5) 0.031(2) Uani 1 1 d . . .
H46 H 0.7827 0.0196 0.6092 0.037 Uiso 1 1 calc R . .
C47 C 0.7456(4) 0.0195(9) 0.5145(4) 0.030(2) Uani 1 1 d . . .
H47 H 0.7805 0.0343 0.5035 0.036 Uiso 1 1 calc R . .
C48 C 0.6507(4) -0.1023(10) 0.7463(5) 0.035(2) Uani 1 1 d . . .
H48 H 0.6209 -0.1481 0.7567 0.042 Uiso 1 1 calc R . .
C49 C 0.6512(5) -0.0943(10) 0.6823(5) 0.037(2) Uani 1 1 d . . .
H49 H 0.6215 -0.1324 0.6511 0.044 Uiso 1 1 calc R . .
C50 C 0.6957(4) -0.0303(9) 0.6650(4) 0.026(2) Uani 1 1 d . . .
C51 C 0.7391(4) 0.0236(10) 0.7135(4) 0.031(2) Uani 1 1 d . . .
H51 H 0.7700 0.0676 0.7043 0.037 Uiso 1 1 calc R . .
C52 C 0.7358(4) 0.0108(10) 0.7765(4) 0.030(2) Uani 1 1 d . . .
H52 H 0.7661 0.0439 0.8088 0.036 Uiso 1 1 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 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'
O O 0.0106 0.0060 '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'
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
O1 Tb1 O1 91.7(3) . 2_556 ?
O1 Tb1 O5 77.1(2) . . ?
O1 Tb1 O5 146.3(2) 2_556 . ?
O1 Tb1 O5 146.3(2) . 2_556 ?
O1 Tb1 O5 77.1(2) 2_556 2_556 ?
O5 Tb1 O5 128.2(3) . 2_556 ?
O1 Tb1 O3 128.2(2) . . ?
O1 Tb1 O3 76.9(2) 2_556 . ?
O5 Tb1 O3 85.3(2) . . ?
O5 Tb1 O3 80.6(2) 2_556 . ?
O1 Tb1 O3 76.9(2) . 2_556 ?
O1 Tb1 O3 128.2(2) 2_556 2_556 ?
O5 Tb1 O3 80.6(2) . 2_556 ?
O5 Tb1 O3 85.3(2) 2_556 2_556 ?
O3 Tb1 O3 147.3(3) . 2_556 ?
O1 Tb1 N1 64.4(2) . . ?
O1 Tb1 N1 72.3(2) 2_556 . ?
O5 Tb1 N1 74.3(2) . . ?
O5 Tb1 N1 137.2(2) 2_556 . ?
O3 Tb1 N1 64.0(2) . . ?
O3 Tb1 N1 137.4(2) 2_556 . ?
O1 Tb1 N1 72.3(2) . 2_556 ?
O1 Tb1 N1 64.4(2) 2_556 2_556 ?
O5 Tb1 N1 137.2(2) . 2_556 ?
O5 Tb1 N1 74.3(2) 2_556 2_556 ?
O3 Tb1 N1 137.4(2) . 2_556 ?
O3 Tb1 N1 64.0(2) 2_556 2_556 ?
N1 Tb1 N1 116.1(3) . 2_556 ?
O1 Tb1 N2 134.14(16) . . ?
O1 Tb1 N2 134.14(16) 2_556 . ?
O5 Tb1 N2 64.10(15) . . ?
O5 Tb1 N2 64.10(15) 2_556 . ?
O3 Tb1 N2 73.67(16) . . ?
O3 Tb1 N2 73.67(16) 2_556 . ?
N1 Tb1 N2 121.96(17) . . ?
N1 Tb1 N2 121.96(18) 2_556 . ?
O11 Tb2 O11 128.8(4) 2_655 . ?
O11 Tb2 O9 144.9(2) 2_655 2_655 ?
O11 Tb2 O9 80.2(2) . 2_655 ?
O11 Tb2 O9 80.2(2) 2_655 . ?
O11 Tb2 O9 144.9(2) . . ?
O9 Tb2 O9 82.7(3) 2_655 . ?
O11 Tb2 O7 79.6(2) 2_655 2_655 ?
O11 Tb2 O7 86.4(2) . 2_655 ?
O9 Tb2 O7 127.0(2) 2_655 2_655 ?
O9 Tb2 O7 79.7(2) . 2_655 ?
O11 Tb2 O7 86.4(2) 2_655 . ?
O11 Tb2 O7 79.6(2) . . ?
O9 Tb2 O7 79.7(2) 2_655 . ?
O9 Tb2 O7 127.0(2) . . ?
O7 Tb2 O7 147.2(3) 2_655 . ?
O11 Tb2 N4 64.41(18) 2_655 . ?
O11 Tb2 N4 64.41(18) . . ?
O9 Tb2 N4 138.63(16) 2_655 . ?
O9 Tb2 N4 138.63(17) . . ?
O7 Tb2 N4 73.61(17) 2_655 . ?
O7 Tb2 N4 73.61(17) . . ?
O11 Tb2 N3 139.3(2) 2_655 2_655 ?
O11 Tb2 N3 68.0(2) . 2_655 ?
O9 Tb2 N3 63.9(2) 2_655 2_655 ?
O9 Tb2 N3 76.9(2) . 2_655 ?
O7 Tb2 N3 63.5(2) 2_655 2_655 ?
O7 Tb2 N3 134.1(2) . 2_655 ?
N4 Tb2 N3 116.34(18) . 2_655 ?
O11 Tb2 N3 68.0(2) 2_655 . ?
O11 Tb2 N3 139.3(2) . . ?
O9 Tb2 N3 76.9(2) 2_655 . ?
O9 Tb2 N3 63.9(2) . . ?
O7 Tb2 N3 134.1(2) 2_655 . ?
O7 Tb2 N3 63.5(2) . . ?
N4 Tb2 N3 116.34(17) . . ?
N3 Tb2 N3 127.3(4) 2_655 . ?
N7 Cu1 N5 159.9(3) . . ?
N7 Cu1 O6 98.6(3) . . ?
N5 Cu1 O6 100.8(3) . . ?
N8 Cu2 N6 160.5(3) 1_554 . ?
N8 Cu2 O8 108.4(3) 1_554 . ?
N6 Cu2 O8 90.8(3) . . ?
N10 Cu3 N9 163.5(3) 4 . ?
N10 Cu3 O10 103.5(3) 4 . ?
N9 Cu3 O10 91.7(3) . . ?
C2 N1 C6 120.0(8) . . ?
C2 N1 Tb1 119.6(6) . . ?
C6 N1 Tb1 120.1(6) . . ?
C9 N2 C9 119.6(11) 2_556 . ?
C9 N2 Tb1 120.2(5) 2_556 . ?
C9 N2 Tb1 120.2(5) . . ?
C17 N3 C13 120.7(8) . . ?
C17 N3 Tb2 118.7(6) . . ?
C13 N3 Tb2 119.2(6) . . ?
C20 N4 C20 120.2(13) 2_655 . ?
C20 N4 Tb2 119.9(7) 2_655 . ?
C20 N4 Tb2 119.9(7) . . ?
C27 N5 C23 116.2(8) . . ?
C27 N5 Cu1 123.3(7) . . ?
C23 N5 Cu1 120.1(7) . . ?
C32 N6 C28 116.4(8) . . ?
C32 N6 Cu2 122.9(6) . . ?
C28 N6 Cu2 120.5(7) . . ?
C37 N7 C33 116.0(8) . . ?
C37 N7 Cu1 120.7(6) . . ?
C33 N7 Cu1 122.9(6) . . ?
C38 N8 C42 115.6(8) . . ?
C38 N8 Cu2 121.9(7) . 1_556 ?
C42 N8 Cu2 122.5(7) . 1_556 ?
C43 N9 C47 117.0(8) . . ?
C43 N9 Cu3 116.7(7) . . ?
C47 N9 Cu3 125.8(7) . . ?
C48 N10 C52 116.8(8) . . ?
C48 N10 Cu3 121.7(6) . 4_556 ?
C52 N10 Cu3 121.4(7) . 4_556 ?
C1 O1 Tb1 126.0(6) . . ?
C7 O3 Tb1 124.0(6) . . ?
C8 O5 Tb1 123.9(5) . . ?
C8 O6 Cu1 102.2(6) . . ?
C12 O7 Tb2 125.4(6) . . ?
C12 O8 Cu2 138.3(7) . . ?
C18 O9 Tb2 125.9(6) . . ?
C18 O10 Cu3 148.4(6) . . ?
C19 O11 Tb2 125.0(7) . . ?
H13C O13 H13D 108.1 . . ?
H14C O14 H14D 108.4 . . ?
H15C O15 H15D 108.4 . . ?
H16C O16 H16D 107.9 . . ?
O2 C1 O1 126.3(9) . . ?
O2 C1 C2 119.3(9) . . ?
O1 C1 C2 114.4(8) . . ?
N1 C2 C3 121.0(9) . . ?
N1 C2 C1 115.4(8) . . ?
C3 C2 C1 123.6(9) . . ?
C4 C3 C2 119.7(11) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C3 C4 C5 120.0(10) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 C6 118.1(10) . . ?
C4 C5 H5 120.9 . . ?
C6 C5 H5 120.9 . . ?
N1 C6 C5 121.1(9) . . ?
N1 C6 C7 113.6(8) . . ?
C5 C6 C7 125.2(9) . . ?
O3 C7 O4 124.7(10) . . ?
O3 C7 C6 117.2(8) . . ?
O4 C7 C6 118.0(9) . . ?
O5 C8 O6 124.7(8) . . ?
O5 C8 C9 117.3(8) . . ?
O6 C8 C9 118.0(8) . . ?
N2 C9 C10 121.6(9) . . ?
N2 C9 C8 114.0(8) . . ?
C10 C9 C8 124.4(8) . . ?
C9 C10 C11 120.2(10) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C10 C11 C10 116.9(14) . 2_556 ?
C10 C11 H11 121.6 . . ?
C10 C11 H11 121.6 2_556 . ?
O8 C12 O7 127.4(9) . . ?
O8 C12 C13 116.5(9) . . ?
O7 C12 C13 116.0(8) . . ?
N3 C13 C14 120.7(9) . . ?
N3 C13 C12 114.6(8) . . ?
C14 C13 C12 124.5(9) . . ?
C13 C14 C15 118.4(9) . . ?
C13 C14 H14 120.8 . . ?
C15 C14 H14 120.8 . . ?
C16 C15 C14 118.9(10) . . ?
C16 C15 H15 120.6 . . ?
C14 C15 H15 120.6 . . ?
C17 C16 C15 119.2(10) . . ?
C17 C16 H16 120.4 . . ?
C15 C16 H16 120.4 . . ?
N3 C17 C16 122.0(9) . . ?
N3 C17 C18 114.5(8) . . ?
C16 C17 C18 123.3(9) . . ?
O10 C18 O9 128.0(8) . . ?
O10 C18 C17 116.6(8) . . ?
O9 C18 C17 115.4(8) . . ?
O12 C19 O11 126.5(11) . . ?
O12 C19 C20 118.5(10) . . ?
O11 C19 C20 114.9(9) . . ?
N4 C20 C21 121.7(11) . . ?
N4 C20 C19 115.1(10) . . ?
C21 C20 C19 123.2(10) . . ?
C22 C21 C20 118.0(13) . . ?
C22 C21 H21 121.0 . . ?
C20 C21 H21 121.0 . . ?
C21 C22 C21 120.4(19) . 2_655 ?
C21 C22 H22 119.8 . . ?
C21 C22 H22 119.8 2_655 . ?
N5 C23 C24 123.0(9) . . ?
N5 C23 H23 118.5 . . ?
C24 C23 H23 118.5 . . ?
C25 C24 C23 120.1(9) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C24 C25 C26 116.4(8) . . ?
C24 C25 C30 122.8(8) . . ?
C26 C25 C30 120.8(8) . . ?
C27 C26 C25 119.4(9) . . ?
C27 C26 H26 120.3 . . ?
C25 C26 H26 120.3 . . ?
N5 C27 C26 124.8(9) . . ?
N5 C27 H27 117.6 . . ?
C26 C27 H27 117.6 . . ?
N6 C28 C29 122.8(9) . . ?
N6 C28 H28 118.6 . . ?
C29 C28 H28 118.6 . . ?
C30 C29 C28 119.2(9) . . ?
C30 C29 H29 120.4 . . ?
C28 C29 H29 120.4 . . ?
C31 C30 C29 117.7(8) . . ?
C31 C30 C25 120.6(8) . . ?
C29 C30 C25 121.6(8) . . ?
C32 C31 C30 118.8(10) . . ?
C32 C31 H31 120.6 . . ?
C30 C31 H31 120.6 . . ?
N6 C32 C31 125.0(9) . . ?
N6 C32 H32 117.5 . . ?
C31 C32 H32 117.5 . . ?
C34 C33 N7 121.9(9) . . ?
C34 C33 H33 119.0 . . ?
N7 C33 H33 119.0 . . ?
C35 C34 C33 121.6(9) . . ?
C35 C34 H34 119.2 . . ?
C33 C34 H34 119.2 . . ?
C34 C35 C36 117.4(9) . . ?
C34 C35 C40 123.0(8) . . ?
C36 C35 C40 119.6(8) . . ?
C37 C36 C35 118.6(9) . . ?
C37 C36 H36 120.7 . . ?
C35 C36 H36 120.7 . . ?
N7 C37 C36 124.5(8) . . ?
N7 C37 H37 117.8 . . ?
C36 C37 H37 117.8 . . ?
N8 C38 C39 123.4(9) . . ?
N8 C38 H38 118.3 . . ?
C39 C38 H38 118.3 . . ?
C40 C39 C38 121.3(9) . . ?
C40 C39 H39 119.3 . . ?
C38 C39 H39 119.3 . . ?
C39 C40 C41 115.3(8) . . ?
C39 C40 C35 123.0(8) . . ?
C41 C40 C35 121.7(8) . . ?
C42 C41 C40 121.0(9) . . ?
C42 C41 H41 119.5 . . ?
C40 C41 H41 119.5 . . ?
C41 C42 N8 123.4(9) . . ?
C41 C42 H42 118.3 . . ?
N8 C42 H42 118.3 . . ?
N9 C43 C44 122.9(9) . . ?
N9 C43 H43 118.6 . . ?
C44 C43 H43 118.6 . . ?
C43 C44 C45 119.8(9) . . ?
C43 C44 H44 120.1 . . ?
C45 C44 H44 120.1 . . ?
C46 C45 C44 116.8(9) . . ?
C46 C45 C50 123.6(9) . . ?
C44 C45 C50 119.6(9) . . ?
C45 C46 C47 120.5(9) . . ?
C45 C46 H46 119.7 . . ?
C47 C46 H46 119.7 . . ?
N9 C47 C46 123.0(9) . . ?
N9 C47 H47 118.5 . . ?
C46 C47 H47 118.5 . . ?
N10 C48 C49 122.5(9) . . ?
N10 C48 H48 118.7 . . ?
C49 C48 H48 118.7 . . ?
C50 C49 C48 120.5(9) . . ?
C50 C49 H49 119.8 . . ?
C48 C49 H49 119.8 . . ?
C49 C50 C51 117.3(9) . . ?
C49 C50 C45 122.4(9) . . ?
C51 C50 C45 120.2(8) . . ?
C50 C51 C52 118.8(9) . . ?
C50 C51 H51 120.6 . . ?
C52 C51 H51 120.6 . . ?
N10 C52 C51 123.8(9) . . ?
N10 C52 H52 118.1 . . ?
C51 C52 H52 118.1 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 O1 2.401(7) . ?
Tb1 O1 2.401(6) 2_556 ?
Tb1 O5 2.437(6) . ?
Tb1 O5 2.437(6) 2_556 ?
Tb1 O3 2.443(7) . ?
Tb1 O3 2.443(7) 2_556 ?
Tb1 N1 2.506(8) . ?
Tb1 N1 2.506(7) 2_556 ?
Tb1 N2 2.508(10) . ?
Tb2 O11 2.411(7) 2_655 ?
Tb2 O11 2.411(7) . ?
Tb2 O9 2.426(6) 2_655 ?
Tb2 O9 2.426(6) . ?
Tb2 O7 2.443(7) 2_655 ?
Tb2 O7 2.443(7) . ?
Tb2 N4 2.496(12) . ?
Tb2 N3 2.543(7) 2_655 ?
Tb2 N3 2.543(7) . ?
Cu1 N7 1.921(7) . ?
Cu1 N5 1.929(7) . ?
Cu1 O6 2.234(7) . ?
Cu2 N8 1.905(7) 1_554 ?
Cu2 N6 1.932(7) . ?
Cu2 O8 2.252(7) . ?
Cu3 N10 1.901(8) 4 ?
Cu3 N9 1.910(8) . ?
Cu3 O10 2.265(7) . ?
N1 C2 1.328(12) . ?
N1 C6 1.343(12) . ?
N2 C9 1.339(10) 2_556 ?
N2 C9 1.339(10) . ?
N3 C17 1.319(12) . ?
N3 C13 1.337(12) . ?
N4 C20 1.324(12) 2_655 ?
N4 C20 1.324(12) . ?
N5 C27 1.335(14) . ?
N5 C23 1.350(13) . ?
N6 C32 1.329(13) . ?
N6 C28 1.341(13) . ?
N7 C37 1.316(12) . ?
N7 C33 1.390(11) . ?
N8 C38 1.313(13) . ?
N8 C42 1.394(12) . ?
N8 Cu2 1.905(7) 1_556 ?
N9 C43 1.340(13) . ?
N9 C47 1.357(13) . ?
N10 C48 1.334(13) . ?
N10 C52 1.343(12) . ?
N10 Cu3 1.901(8) 4_556 ?
O1 C1 1.283(12) . ?
O2 C1 1.234(11) . ?
O3 C7 1.245(12) . ?
O4 C7 1.273(12) . ?
O5 C8 1.258(11) . ?
O6 C8 1.259(11) . ?
O7 C12 1.268(12) . ?
O8 C12 1.233(11) . ?
O9 C18 1.242(11) . ?
O10 C18 1.242(11) . ?
O11 C19 1.270(13) . ?
O12 C19 1.241(12) . ?
O13 H13C 0.8500 . ?
O13 H13D 0.8498 . ?
O14 H14C 0.8500 . ?
O14 H14D 0.8499 . ?
O15 H15C 0.8498 . ?
O15 H15D 0.8500 . ?
O16 H16C 0.8500 . ?
O16 H16D 0.8500 . ?
C1 C2 1.512(13) . ?
C2 C3 1.395(14) . ?
C3 C4 1.356(16) . ?
C3 H3 0.9300 . ?
C4 C5 1.374(16) . ?
C4 H4 0.9300 . ?
C5 C6 1.408(14) . ?
C5 H5 0.9300 . ?
C6 C7 1.513(14) . ?
C8 C9 1.500(12) . ?
C9 C10 1.388(13) . ?
C10 C11 1.398(13) . ?
C10 H10 0.9300 . ?
C11 C10 1.398(13) 2_556 ?
C11 H11 0.9300 . ?
C12 C13 1.505(14) . ?
C13 C14 1.378(14) . ?
C14 C15 1.401(16) . ?
C14 H14 0.9300 . ?
C15 C16 1.377(16) . ?
C15 H15 0.9300 . ?
C16 C17 1.358(14) . ?
C16 H16 0.9300 . ?
C17 C18 1.549(12) . ?
C19 C20 1.517(15) . ?
C20 C21 1.379(16) . ?
C21 C22 1.373(16) . ?
C21 H21 0.9300 . ?
C22 C21 1.373(16) 2_655 ?
C22 H22 0.9300 . ?
C23 C24 1.387(13) . ?
C23 H23 0.9300 . ?
C24 C25 1.387(14) . ?
C24 H24 0.9300 . ?
C25 C26 1.410(13) . ?
C25 C30 1.496(12) . ?
C26 C27 1.360(14) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 C29 1.391(13) . ?
C28 H28 0.9300 . ?
C29 C30 1.388(13) . ?
C29 H29 0.9300 . ?
C30 C31 1.383(13) . ?
C31 C32 1.363(14) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 C34 1.360(13) . ?
C33 H33 0.9300 . ?
C34 C35 1.356(13) . ?
C34 H34 0.9300 . ?
C35 C36 1.397(13) . ?
C35 C40 1.480(12) . ?
C36 C37 1.388(13) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C38 C39 1.408(13) . ?
C38 H38 0.9300 . ?
C39 C40 1.378(13) . ?
C39 H39 0.9300 . ?
C40 C41 1.404(12) . ?
C41 C42 1.356(13) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C43 C44 1.386(13) . ?
C43 H43 0.9300 . ?
C44 C45 1.411(14) . ?
C44 H44 0.9300 . ?
C45 C46 1.371(14) . ?
C45 C50 1.500(13) . ?
C46 C47 1.380(13) . ?
C46 H46 0.9300 . ?
C47 H47 0.9300 . ?
C48 C49 1.393(14) . ?
C48 H48 0.9300 . ?
C49 C50 1.382(14) . ?
C49 H49 0.9300 . ?
C50 C51 1.384(13) . ?
C51 C52 1.396(13) . ?
C51 H51 0.9300 . ?
C52 H52 0.9300 . ?
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
O1 Tb1 N1 C2 -3.5(6) . . . . ?
O1 Tb1 N1 C2 97.3(7) 2_556 . . . ?
O5 Tb1 N1 C2 -86.5(7) . . . . ?
O5 Tb1 N1 C2 143.6(6) 2_556 . . . ?
O3 Tb1 N1 C2 -178.9(7) . . . . ?
O3 Tb1 N1 C2 -30.3(8) 2_556 . . . ?
N1 Tb1 N1 C2 48.8(6) 2_556 . . . ?
N2 Tb1 N1 C2 -131.2(6) . . . . ?
O1 Tb1 N1 C6 -177.6(7) . . . . ?
O1 Tb1 N1 C6 -76.7(7) 2_556 . . . ?
O5 Tb1 N1 C6 99.5(7) . . . . ?
O5 Tb1 N1 C6 -30.4(8) 2_556 . . . ?
O3 Tb1 N1 C6 7.0(6) . . . . ?
O3 Tb1 N1 C6 155.6(6) 2_556 . . . ?
N1 Tb1 N1 C6 -125.3(7) 2_556 . . . ?
N2 Tb1 N1 C6 54.7(7) . . . . ?
O1 Tb1 N2 C9 148.8(5) . . . 2_556 ?
O1 Tb1 N2 C9 -31.2(5) 2_556 . . 2_556 ?
O5 Tb1 N2 C9 -176.1(5) . . . 2_556 ?
O5 Tb1 N2 C9 3.9(5) 2_556 . . 2_556 ?
O3 Tb1 N2 C9 -83.4(5) . . . 2_556 ?
O3 Tb1 N2 C9 96.6(5) 2_556 . . 2_556 ?
N1 Tb1 N2 C9 -127.3(5) . . . 2_556 ?
N1 Tb1 N2 C9 52.7(5) 2_556 . . 2_556 ?
O1 Tb1 N2 C9 -31.2(5) . . . . ?
O1 Tb1 N2 C9 148.8(5) 2_556 . . . ?
O5 Tb1 N2 C9 3.9(5) . . . . ?
O5 Tb1 N2 C9 -176.1(5) 2_556 . . . ?
O3 Tb1 N2 C9 96.6(5) . . . . ?
O3 Tb1 N2 C9 -83.4(5) 2_556 . . . ?
N1 Tb1 N2 C9 52.7(5) . . . . ?
N1 Tb1 N2 C9 -127.3(5) 2_556 . . . ?
O11 Tb2 N3 C17 -78.3(7) 2_655 . . . ?
O11 Tb2 N3 C17 157.2(6) . . . . ?
O9 Tb2 N3 C17 99.6(7) 2_655 . . . ?
O9 Tb2 N3 C17 11.4(7) . . . . ?
O7 Tb2 N3 C17 -29.8(8) 2_655 . . . ?
O7 Tb2 N3 C17 -175.5(8) . . . . ?
N4 Tb2 N3 C17 -122.2(7) . . . . ?
N3 Tb2 N3 C17 57.8(7) 2_655 . . . ?
O11 Tb2 N3 C13 88.3(7) 2_655 . . . ?
O11 Tb2 N3 C13 -36.3(9) . . . . ?
O9 Tb2 N3 C13 -93.8(7) 2_655 . . . ?
O9 Tb2 N3 C13 177.9(8) . . . . ?
O7 Tb2 N3 C13 136.7(7) 2_655 . . . ?
O7 Tb2 N3 C13 -8.9(7) . . . . ?
N4 Tb2 N3 C13 44.3(7) . . . . ?
N3 Tb2 N3 C13 -135.7(7) 2_655 . . . ?
O11 Tb2 N4 C20 -3.0(6) 2_655 . . 2_655 ?
O11 Tb2 N4 C20 177.0(6) . . . 2_655 ?
O9 Tb2 N4 C20 142.9(6) 2_655 . . 2_655 ?
O9 Tb2 N4 C20 -37.1(6) . . . 2_655 ?
O7 Tb2 N4 C20 -89.1(6) 2_655 . . 2_655 ?
O7 Tb2 N4 C20 90.9(6) . . . 2_655 ?
N3 Tb2 N4 C20 -137.5(6) 2_655 . . 2_655 ?
N3 Tb2 N4 C20 42.5(6) . . . 2_655 ?
O11 Tb2 N4 C20 177.0(6) 2_655 . . . ?
O11 Tb2 N4 C20 -3.0(6) . . . . ?
O9 Tb2 N4 C20 -37.1(6) 2_655 . . . ?
O9 Tb2 N4 C20 142.9(6) . . . . ?
O7 Tb2 N4 C20 90.9(6) 2_655 . . . ?
O7 Tb2 N4 C20 -89.1(6) . . . . ?
N3 Tb2 N4 C20 42.5(6) 2_655 . . . ?
N3 Tb2 N4 C20 -137.5(6) . . . . ?
N7 Cu1 N5 C27 61.8(14) . . . . ?
O6 Cu1 N5 C27 -102.7(8) . . . . ?
N7 Cu1 N5 C23 -125.8(11) . . . . ?
O6 Cu1 N5 C23 69.7(8) . . . . ?
N8 Cu2 N6 C32 51.5(15) 1_554 . . . ?
O8 Cu2 N6 C32 -139.5(8) . . . . ?
N8 Cu2 N6 C28 -133.7(11) 1_554 . . . ?
O8 Cu2 N6 C28 35.2(8) . . . . ?
N5 Cu1 N7 C37 -53.4(14) . . . . ?
O6 Cu1 N7 C37 111.2(7) . . . . ?
N5 Cu1 N7 C33 134.1(10) . . . . ?
O6 Cu1 N7 C33 -61.3(8) . . . . ?
N10 Cu3 N9 C43 -118.5(12) 4 . . . ?
O10 Cu3 N9 C43 38.5(7) . . . . ?
N10 Cu3 N9 C47 70.2(16) 4 . . . ?
O10 Cu3 N9 C47 -132.9(8) . . . . ?
O1 Tb1 O1 C1 -69.0(7) 2_556 . . . ?
O5 Tb1 O1 C1 78.9(7) . . . . ?
O5 Tb1 O1 C1 -138.0(6) 2_556 . . . ?
O3 Tb1 O1 C1 5.6(8) . . . . ?
O3 Tb1 O1 C1 162.1(7) 2_556 . . . ?
N1 Tb1 O1 C1 0.3(7) . . . . ?
N1 Tb1 O1 C1 -131.4(7) 2_556 . . . ?
N2 Tb1 O1 C1 111.0(7) . . . . ?
O1 Tb1 O3 C7 -14.9(9) . . . . ?
O1 Tb1 O3 C7 66.9(8) 2_556 . . . ?
O5 Tb1 O3 C7 -84.4(8) . . . . ?
O5 Tb1 O3 C7 145.7(8) 2_556 . . . ?
O3 Tb1 O3 C7 -148.7(8) 2_556 . . . ?
N1 Tb1 O3 C7 -9.6(7) . . . . ?
N1 Tb1 O3 C7 91.5(8) 2_556 . . . ?
N2 Tb1 O3 C7 -148.7(8) . . . . ?
O1 Tb1 O5 C8 148.6(7) . . . . ?
O1 Tb1 O5 C8 -138.2(7) 2_556 . . . ?
O5 Tb1 O5 C8 -6.3(6) 2_556 . . . ?
O3 Tb1 O5 C8 -80.4(7) . . . . ?
O3 Tb1 O5 C8 70.0(7) 2_556 . . . ?
N1 Tb1 O5 C8 -144.7(7) . . . . ?
N1 Tb1 O5 C8 103.7(7) 2_556 . . . ?
N2 Tb1 O5 C8 -6.3(6) . . . . ?
N7 Cu1 O6 C8 87.1(6) . . . . ?
N5 Cu1 O6 C8 -98.3(6) . . . . ?
O11 Tb2 O7 C12 -63.8(8) 2_655 . . . ?
O11 Tb2 O7 C12 165.6(8) . . . . ?
O9 Tb2 O7 C12 83.8(8) 2_655 . . . ?
O9 Tb2 O7 C12 11.1(9) . . . . ?
O7 Tb2 O7 C12 -128.2(8) 2_655 . . . ?
N4 Tb2 O7 C12 -128.2(8) . . . . ?
N3 Tb2 O7 C12 120.8(8) 2_655 . . . ?
N3 Tb2 O7 C12 3.4(8) . . . . ?
N8 Cu2 O8 C12 25.1(12) 1_554 . . . ?
N6 Cu2 O8 C12 -151.1(12) . . . . ?
O11 Tb2 O9 C18 60.5(7) 2_655 . . . ?
O11 Tb2 O9 C18 -150.1(7) . . . . ?
O9 Tb2 O9 C18 -88.7(7) 2_655 . . . ?
O7 Tb2 O9 C18 141.5(7) 2_655 . . . ?
O7 Tb2 O9 C18 -17.4(8) . . . . ?
N4 Tb2 O9 C18 91.3(7) . . . . ?
N3 Tb2 O9 C18 -153.5(8) 2_655 . . . ?
N3 Tb2 O9 C18 -9.7(7) . . . . ?
N10 Cu3 O10 C18 -28.9(13) 4 . . . ?
N9 Cu3 O10 C18 157.7(12) . . . . ?
O11 Tb2 O11 C19 7.7(7) 2_655 . . . ?
O9 Tb2 O11 C19 165.7(8) 2_655 . . . ?
O9 Tb2 O11 C19 -132.2(8) . . . . ?
O7 Tb2 O11 C19 -65.8(8) 2_655 . . . ?
O7 Tb2 O11 C19 84.4(8) . . . . ?
N4 Tb2 O11 C19 7.7(7) . . . . ?
N3 Tb2 O11 C19 -128.7(8) 2_655 . . . ?
N3 Tb2 O11 C19 109.1(8) . . . . ?
Tb1 O1 C1 O2 -178.3(7) . . . . ?
Tb1 O1 C1 C2 2.4(11) . . . . ?
C6 N1 C2 C3 0.5(14) . . . . ?
Tb1 N1 C2 C3 -173.6(7) . . . . ?
C6 N1 C2 C1 -180.0(8) . . . . ?
Tb1 N1 C2 C1 5.9(10) . . . . ?
O2 C1 C2 N1 175.2(8) . . . . ?
O1 C1 C2 N1 -5.4(12) . . . . ?
O2 C1 C2 C3 -5.2(14) . . . . ?
O1 C1 C2 C3 174.1(9) . . . . ?
N1 C2 C3 C4 -1.5(16) . . . . ?
C1 C2 C3 C4 179.0(10) . . . . ?
C2 C3 C4 C5 0.6(17) . . . . ?
C3 C4 C5 C6 1.2(17) . . . . ?
C2 N1 C6 C5 1.4(14) . . . . ?
Tb1 N1 C6 C5 175.4(7) . . . . ?
C2 N1 C6 C7 -179.0(8) . . . . ?
Tb1 N1 C6 C7 -5.0(10) . . . . ?
C4 C5 C6 N1 -2.2(15) . . . . ?
C4 C5 C6 C7 178.3(10) . . . . ?
Tb1 O3 C7 O4 -173.9(8) . . . . ?
Tb1 O3 C7 C6 10.8(12) . . . . ?
N1 C6 C7 O3 -3.4(13) . . . . ?
C5 C6 C7 O3 176.2(10) . . . . ?
N1 C6 C7 O4 -179.1(9) . . . . ?
C5 C6 C7 O4 0.5(16) . . . . ?
Tb1 O5 C8 O6 -172.8(6) . . . . ?
Tb1 O5 C8 C9 7.8(11) . . . . ?
Cu1 O6 C8 O5 6.0(10) . . . . ?
Cu1 O6 C8 C9 -174.7(6) . . . . ?
C9 N2 C9 C10 -0.7(7) 2_556 . . . ?
Tb1 N2 C9 C10 179.3(7) . . . . ?
C9 N2 C9 C8 178.1(9) 2_556 . . . ?
Tb1 N2 C9 C8 -1.9(9) . . . . ?
O5 C8 C9 N2 -3.6(11) . . . . ?
O6 C8 C9 N2 177.0(7) . . . . ?
O5 C8 C9 C10 175.2(9) . . . . ?
O6 C8 C9 C10 -4.3(14) . . . . ?
N2 C9 C10 C11 1.3(15) . . . . ?
C8 C9 C10 C11 -177.3(8) . . . . ?
C9 C10 C11 C10 -0.6(7) . . . 2_556 ?
Cu2 O8 C12 O7 -3.1(19) . . . . ?
Cu2 O8 C12 C13 -178.9(8) . . . . ?
Tb2 O7 C12 O8 -173.9(8) . . . . ?
Tb2 O7 C12 C13 1.8(12) . . . . ?
C17 N3 C13 C14 4.3(15) . . . . ?
Tb2 N3 C13 C14 -161.9(8) . . . . ?
C17 N3 C13 C12 179.4(9) . . . . ?
Tb2 N3 C13 C12 13.1(11) . . . . ?
O8 C12 C13 N3 166.3(9) . . . . ?
O7 C12 C13 N3 -10.0(14) . . . . ?
O8 C12 C13 C14 -18.9(16) . . . . ?
O7 C12 C13 C14 164.9(10) . . . . ?
N3 C13 C14 C15 -2.7(17) . . . . ?
C12 C13 C14 C15 -177.3(11) . . . . ?
C13 C14 C15 C16 -0.2(18) . . . . ?
C14 C15 C16 C17 1.5(19) . . . . ?
C13 N3 C17 C16 -3.0(15) . . . . ?
Tb2 N3 C17 C16 163.4(8) . . . . ?
C13 N3 C17 C18 -178.9(8) . . . . ?
Tb2 N3 C17 C18 -12.6(11) . . . . ?
C15 C16 C17 N3 0.0(18) . . . . ?
C15 C16 C17 C18 175.6(10) . . . . ?
Cu3 O10 C18 O9 11.3(19) . . . . ?
Cu3 O10 C18 C17 -171.0(9) . . . . ?
Tb2 O9 C18 O10 -175.3(7) . . . . ?
Tb2 O9 C18 C17 7.0(11) . . . . ?
N3 C17 C18 O10 -173.6(8) . . . . ?
C16 C17 C18 O10 10.5(14) . . . . ?
N3 C17 C18 O9 4.4(12) . . . . ?
C16 C17 C18 O9 -171.5(10) . . . . ?
Tb2 O11 C19 O12 172.0(8) . . . . ?
Tb2 O11 C19 C20 -10.7(12) . . . . ?
C20 N4 C20 C21 -0.7(9) 2_655 . . . ?
Tb2 N4 C20 C21 179.3(9) . . . . ?
C20 N4 C20 C19 179.4(11) 2_655 . . . ?
Tb2 N4 C20 C19 -0.6(11) . . . . ?
O12 C19 C20 N4 -175.6(9) . . . . ?
O11 C19 C20 N4 6.9(13) . . . . ?
O12 C19 C20 C21 4.5(17) . . . . ?
O11 C19 C20 C21 -173.0(11) . . . . ?
N4 C20 C21 C22 1.4(18) . . . . ?
C19 C20 C21 C22 -178.7(10) . . . . ?
C20 C21 C22 C21 -0.7(9) . . . 2_655 ?
C27 N5 C23 C24 -0.1(16) . . . . ?
Cu1 N5 C23 C24 -173.0(8) . . . . ?
N5 C23 C24 C25 0.0(17) . . . . ?
C23 C24 C25 C26 0.1(15) . . . . ?
C23 C24 C25 C30 176.8(10) . . . . ?
C24 C25 C26 C27 -0.2(14) . . . . ?
C30 C25 C26 C27 -177.0(9) . . . . ?
C23 N5 C27 C26 -0.1(15) . . . . ?
Cu1 N5 C27 C26 172.6(8) . . . . ?
C25 C26 C27 N5 0.3(16) . . . . ?
C32 N6 C28 C29 -0.7(15) . . . . ?
Cu2 N6 C28 C29 -175.8(8) . . . . ?
N6 C28 C29 C30 1.6(16) . . . . ?
C28 C29 C30 C31 -1.4(14) . . . . ?
C28 C29 C30 C25 -178.3(9) . . . . ?
C24 C25 C30 C31 -23.3(15) . . . . ?
C26 C25 C30 C31 153.3(10) . . . . ?
C24 C25 C30 C29 153.5(10) . . . . ?
C26 C25 C30 C29 -29.9(14) . . . . ?
C29 C30 C31 C32 0.5(15) . . . . ?
C25 C30 C31 C32 177.4(10) . . . . ?
C28 N6 C32 C31 -0.3(16) . . . . ?
Cu2 N6 C32 C31 174.7(9) . . . . ?
C30 C31 C32 N6 0.4(17) . . . . ?
C37 N7 C33 C34 -2.5(14) . . . . ?
Cu1 N7 C33 C34 170.3(7) . . . . ?
N7 C33 C34 C35 1.7(15) . . . . ?
C33 C34 C35 C36 0.7(14) . . . . ?
C33 C34 C35 C40 -177.7(9) . . . . ?
C34 C35 C36 C37 -2.1(13) . . . . ?
C40 C35 C36 C37 176.4(9) . . . . ?
C33 N7 C37 C36 1.1(14) . . . . ?
Cu1 N7 C37 C36 -171.9(8) . . . . ?
C35 C36 C37 N7 1.2(15) . . . . ?
C42 N8 C38 C39 -1.4(15) . . . . ?
Cu2 N8 C38 C39 178.7(8) 1_556 . . . ?
N8 C38 C39 C40 -0.4(16) . . . . ?
C38 C39 C40 C41 1.8(14) . . . . ?
C38 C39 C40 C35 -175.6(9) . . . . ?
C34 C35 C40 C39 -154.8(9) . . . . ?
C36 C35 C40 C39 26.8(14) . . . . ?
C34 C35 C40 C41 28.0(14) . . . . ?
C36 C35 C40 C41 -150.4(9) . . . . ?
C39 C40 C41 C42 -1.2(14) . . . . ?
C35 C40 C41 C42 176.1(9) . . . . ?
C40 C41 C42 N8 -0.6(15) . . . . ?
C38 N8 C42 C41 2.0(14) . . . . ?
Cu2 N8 C42 C41 -178.1(8) 1_556 . . . ?
C47 N9 C43 C44 1.8(14) . . . . ?
Cu3 N9 C43 C44 -170.3(8) . . . . ?
N9 C43 C44 C45 -0.7(15) . . . . ?
C43 C44 C45 C46 -0.1(15) . . . . ?
C43 C44 C45 C50 -179.5(9) . . . . ?
C44 C45 C46 C47 -0.4(15) . . . . ?
C50 C45 C46 C47 178.9(9) . . . . ?
C43 N9 C47 C46 -2.3(14) . . . . ?
Cu3 N9 C47 C46 169.0(8) . . . . ?
C45 C46 C47 N9 1.7(15) . . . . ?
C52 N10 C48 C49 -4.7(16) . . . . ?
Cu3 N10 C48 C49 175.7(8) 4_556 . . . ?
N10 C48 C49 C50 1.9(17) . . . . ?
C48 C49 C50 C51 0.6(15) . . . . ?
C48 C49 C50 C45 -178.1(10) . . . . ?
C46 C45 C50 C49 -158.4(10) . . . . ?
C44 C45 C50 C49 20.9(15) . . . . ?
C46 C45 C50 C51 23.0(15) . . . . ?
C44 C45 C50 C51 -157.7(9) . . . . ?
C49 C50 C51 C52 -0.1(14) . . . . ?
C45 C50 C51 C52 178.6(9) . . . . ?
C48 N10 C52 C51 5.3(15) . . . . ?
Cu3 N10 C52 C51 -175.1(8) 4_556 . . . ?
C50 C51 C52 N10 -2.9(16) . . . . ?
