#------------------------------------------------------------------------------
#$Date: 2019-11-24 23:48:06 +0200 (Sun, 24 Nov 2019) $
#$Revision: 239737 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/70/4517092.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_4517092
loop_
_publ_author_name
'Liu, Ke'
'Zhou, Jing-Min'
'Li, Hui-Min'
'Xu, Na'
'Cheng, Peng'
_publ_section_title
;
 A Series of CuII--LnIII Metal--Organic Frameworks Based on
 2,2′-Bipyridine-3,3′-dicarboxylic Acid: Syntheses,
 Structures, and Magnetic Properties
;
_journal_issue                   12
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              6409
_journal_paper_doi               10.1021/cg5012617
_journal_volume                  14
_journal_year                    2014
_chemical_formula_moiety         'C60 H42 Cu2 N10 O35 Tb2'
_chemical_formula_sum            'C60 H42 Cu2 N10 O35 Tb2'
_chemical_formula_weight         1908.00
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2014-08-23
_audit_creation_method
;
Olex2 1.2
(compiled 2014.03.20 svn.r2914 for OlexSys, GUI svn.r4816)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 98.299(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.2520(10)
_cell_length_b                   22.3034(9)
_cell_length_c                   27.1573(15)
_cell_measurement_temperature    125.1(2)
_cell_measurement_theta_max      28.9640
_cell_measurement_theta_min      2.4183
_cell_volume                     6744.0(8)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      125.1(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -15.00   11.25   0.7500   80.0000
omega____ theta____ kappa____ phi______ frames
    -       18.5573   89.0000   24.0000 35

#__ type_ start__ end____ width___ exp.time_
  2 omega  -37.00   49.25   0.7500   80.0000
omega____ theta____ kappa____ phi______ frames
    -       18.5573    0.0000  -30.0000 115
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0117122000
_diffrn_orient_matrix_UB_12      -0.0062154000
_diffrn_orient_matrix_UB_13      -0.0332876000
_diffrn_orient_matrix_UB_21      -0.0079184000
_diffrn_orient_matrix_UB_22      0.0134439000
_diffrn_orient_matrix_UB_23      0.0044288000
_diffrn_orient_matrix_UB_31      0.0066947000
_diffrn_orient_matrix_UB_32      0.0050203000
_diffrn_orient_matrix_UB_33      -0.0530513000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0441
_diffrn_reflns_av_sigmaI/netI    0.0603
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            24429
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.45
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.800
_exptl_absorpt_correction_T_max  0.756
_exptl_absorpt_correction_T_min  0.577
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.879
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       flaky
_exptl_crystal_F_000             3760
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         4.870
_refine_diff_density_min         -2.507
_refine_diff_density_rms         0.233
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1012
_refine_ls_number_reflns         11891
_refine_ls_number_restraints     241
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0857
_refine_ls_R_factor_gt           0.0711
_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)+(0.0844P)²+96.9116P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1789
_refine_ls_wR_factor_ref         0.1914
_reflns_number_gt                9707
_reflns_number_total             11891
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg5012617_si_002.cif
_cod_data_source_block           9-Tb2Cu2
_cod_original_sg_symbol_Hall     '-p 2ybc'
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4517092
_reflns_odcompleteness_completeness 99.8
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uains(C48) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uains(O3) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uains(O4) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uains(C25) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uains(O15) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uains(C33) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uains(C50) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uains(N11) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uains(O21) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uains(C62) \\sim Ueq: with sigma of 0.0001 and sigma for terminal atoms of 
0.0002
Uains(C61) \\sim Ueq: with sigma of 0.0001 and sigma for terminal atoms of 
0.0002
Uains(C60) \\sim Ueq: with sigma of 0.0005 and sigma for terminal atoms of 
0.001
Uains(O20) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uains(C63) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uains(O19) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uains(C56) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uains(C57) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uains(C58) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uains(C59) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uains(N10) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uains(C55) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uains(C41) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uains(C11) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uains(C6) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uains(C12) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uains(C1) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uains(C19) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uains(C18) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uains(C20) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uains(C13) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uains(C12) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uains(C34) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uains(C35) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uains(C24) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uains(O5) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uains(C43) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uains(C42) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uains(C21) \\sim Ueq: with sigma of 0.0001 and sigma for terminal atoms of 
0.0002
Uains(C51) \\sim Ueq: with sigma of 0.0001 and sigma for terminal atoms of 
0.0002
3.a Rotating group:
 O21(H21a,H21b), O22(H22a,H22b),O23(H23a,H23b), O24(H24a,H24b), O25(H25a,H25b), 
O26(H26a,H26b)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C15(H15), C16(H16),
 C17(H17), C20(H20), C21(H21), C22(H22), C27(H27), C28(H28), C29(H29), 
C32(H32), C33(H33), C34(H34), C39(H39), C40(H40), C41(H41), C44(H44), 
C45(H45), C47(H47), C51(H51), C52(H52), C53(H53), C57(H57), C58(H58), 
C59(H59), C60(H60), C61(H61),C62(H62)
;
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3277(7) 0.0392(4) 0.0948(3) 0.0100(17) Uani 1 1 d U . .
C2 C 0.4407(7) 0.0715(4) 0.0855(3) 0.0111(17) Uani 1 1 d . . .
C3 C 0.5154(7) 0.0437(4) 0.0570(3) 0.0148(18) Uani 1 1 d . . .
H3 H 0.5033 0.0036 0.0482 0.018 Uiso 1 1 calc R . .
C4 C 0.6084(7) 0.0751(4) 0.0412(3) 0.0166(19) Uani 1 1 d . . .
H4 H 0.6589 0.0563 0.0217 0.020 Uiso 1 1 calc R . .
C5 C 0.6259(7) 0.1340(4) 0.0544(3) 0.018(2) Uani 1 1 d . . .
H5 H 0.6871 0.1555 0.0428 0.021 Uiso 1 1 calc R . .
C6 C 0.4671(7) 0.1303(4) 0.1005(3) 0.0085(16) Uani 1 1 d U . .
C7 C 0.3974(7) 0.1677(4) 0.1319(3) 0.0091(17) Uani 1 1 d . . .
C8 C 0.3321(7) 0.2655(4) 0.1419(3) 0.0154(19) Uani 1 1 d . . .
H8 H 0.3343 0.3060 0.1339 0.018 Uiso 1 1 calc R . .
C9 C 0.2607(7) 0.2463(4) 0.1759(4) 0.019(2) Uani 1 1 d . . .
H9 H 0.2085 0.2729 0.1883 0.022 Uiso 1 1 calc R . .
C10 C 0.2675(7) 0.1877(4) 0.1914(3) 0.0138(18) Uani 1 1 d . . .
H10 H 0.2238 0.1749 0.2160 0.017 Uiso 1 1 calc R . .
C11 C 0.3396(7) 0.1476(4) 0.1703(3) 0.0096(17) Uani 1 1 d U . .
C12 C 0.3636(7) 0.0870(4) 0.1950(3) 0.0088(17) Uani 1 1 d U . .
C13 C 0.2784(7) -0.0556(4) 0.3066(3) 0.0126(18) Uani 1 1 d U . .
C14 C 0.3606(7) -0.0804(4) 0.3509(3) 0.0106(17) Uani 1 1 d . . .
C15 C 0.3812(8) -0.0448(4) 0.3929(3) 0.018(2) Uani 1 1 d . . .
H15 H 0.3544 -0.0053 0.3914 0.022 Uiso 1 1 calc R . .
C16 C 0.4417(8) -0.0674(5) 0.4375(4) 0.025(2) Uani 1 1 d . . .
H16 H 0.4604 -0.0429 0.4652 0.030 Uiso 1 1 calc R . .
C17 C 0.4729(7) -0.1269(4) 0.4393(3) 0.017(2) Uani 1 1 d . . .
H17 H 0.5054 -0.1436 0.4696 0.021 Uiso 1 1 calc R . .
C18 C 0.4065(7) -0.1382(4) 0.3541(3) 0.0119(17) Uani 1 1 d U . .
C19 C 0.4070(6) -0.1806(3) 0.3117(3) 0.0071(16) Uani 1 1 d U . .
C20 C 0.3795(7) -0.2793(4) 0.2848(3) 0.0128(18) Uani 1 1 d U . .
H20 H 0.3602 -0.3188 0.2914 0.015 Uiso 1 1 calc R . .
C21 C 0.4066(7) -0.2651(4) 0.2386(3) 0.0118(17) Uani 1 1 d U . .
H21 H 0.4020 -0.2939 0.2136 0.014 Uiso 1 1 calc R . .
C22 C 0.4404(7) -0.2075(4) 0.2302(3) 0.0138(18) Uani 1 1 d . . .
H22 H 0.4616 -0.1973 0.1994 0.017 Uiso 1 1 calc R . .
C23 C 0.4437(7) -0.1640(4) 0.2670(3) 0.0091(17) Uani 1 1 d . . .
C24 C 0.4995(7) -0.1047(4) 0.2592(3) 0.0108(17) Uani 1 1 d U . .
C25 C -0.1791(7) -0.0298(4) 0.0938(3) 0.0081(16) Uani 1 1 d U . .
C26 C -0.0679(7) -0.0648(4) 0.0846(3) 0.0116(18) Uani 1 1 d . . .
C27 C 0.0127(7) -0.0376(4) 0.0580(3) 0.0112(17) Uani 1 1 d . . .
H27 H 0.0012 0.0018 0.0472 0.013 Uiso 1 1 calc R . .
C28 C 0.1113(7) -0.0700(4) 0.0475(3) 0.0144(18) Uani 1 1 d . . .
H28 H 0.1669 -0.0523 0.0298 0.017 Uiso 1 1 calc R . .
C29 C 0.1263(7) -0.1281(4) 0.0634(3) 0.0129(18) Uani 1 1 d . . .
H29 H 0.1919 -0.1497 0.0557 0.015 Uiso 1 1 calc R . .
C30 C -0.0457(7) -0.1228(4) 0.1016(3) 0.0103(17) Uani 1 1 d . . .
C31 C -0.1218(7) -0.1586(4) 0.1308(3) 0.0100(17) Uani 1 1 d . . .
C32 C -0.2084(8) -0.2487(4) 0.1377(4) 0.024(2) Uani 1 1 d . . .
H32 H -0.2203 -0.2879 0.1265 0.029 Uiso 1 1 calc RD . .
C33 C -0.2655(8) -0.2319(4) 0.1760(4) 0.021(2) Uani 1 1 d U . .
H33 H -0.3162 -0.2580 0.1897 0.025 Uiso 1 1 calc R . .
C34 C -0.2457(7) -0.1752(4) 0.1937(3) 0.0127(18) Uani 1 1 d U . .
H34 H -0.2823 -0.1619 0.2203 0.015 Uiso 1 1 calc R . .
C35 C -0.1702(7) -0.1367(4) 0.1718(3) 0.0080(16) Uani 1 1 d U . .
C36 C -0.1371(7) -0.0770(4) 0.1955(3) 0.0102(17) Uani 1 1 d . . .
C37 C -0.0035(7) 0.1165(4) 0.2567(3) 0.0091(16) Uani 1 1 d . . .
C38 C -0.0593(7) 0.1754(4) 0.2680(3) 0.0087(16) Uani 1 1 d U . .
C39 C -0.0733(7) 0.2216(4) 0.2329(3) 0.0135(18) Uani 1 1 d . . .
H39 H -0.0622 0.2139 0.2003 0.016 Uiso 1 1 calc R . .
C40 C -0.1037(7) 0.2789(4) 0.2466(3) 0.0145(18) Uani 1 1 d . . .
H40 H -0.1180 0.3092 0.2230 0.017 Uiso 1 1 calc R . .
C41 C -0.1122(7) 0.2901(4) 0.2958(3) 0.0119(17) Uani 1 1 d U . .
H41 H -0.1264 0.3290 0.3058 0.014 Uiso 1 1 calc R . .
C42 C -0.0832(7) 0.1898(4) 0.3153(3) 0.0102(17) Uani 1 1 d U . .
C43 C -0.0760(7) 0.1447(4) 0.3555(3) 0.0090(16) Uani 1 1 d U . .
C44 C 0.0148(7) 0.1279(4) 0.4372(4) 0.017(2) Uani 1 1 d . . .
H44 H 0.0535 0.1427 0.4673 0.021 Uiso 1 1 calc R . .
C45 C -0.0070(7) 0.0666(4) 0.4325(3) 0.0175(19) Uani 1 1 d . . .
H45 H 0.0258 0.0398 0.4570 0.021 Uiso 1 1 calc R . .
C46 C -0.0795(7) 0.0469(4) 0.3899(3) 0.0150(18) Uani 1 1 d . . .
H46 H -0.1026 0.0068 0.3872 0.018 Uiso 1 1 calc R . .
C47 C -0.1181(7) 0.0861(4) 0.3509(3) 0.0118(18) Uani 1 1 d . . .
C48 C -0.2127(7) 0.0648(4) 0.3083(3) 0.0089(17) Uani 1 1 d U . .
C49 C -0.2041(8) 0.2237(4) 0.5827(3) 0.0172(19) Uani 1 1 d . . .
C50 C -0.1009(7) 0.2390(4) 0.5550(3) 0.0178(19) Uani 1 1 d U . .
C51 C -0.0023(9) 0.2661(5) 0.5803(4) 0.029(2) Uani 1 1 d U . .
H51 H 0.0044 0.2699 0.6147 0.035 Uiso 1 1 calc R . .
C52 C 0.0895(8) 0.2883(5) 0.5556(4) 0.033(3) Uani 1 1 d . . .
H52 H 0.1562 0.3077 0.5726 0.040 Uiso 1 1 calc R . .
C53 C 0.0764(8) 0.2800(4) 0.5051(3) 0.020(2) Uani 1 1 d . . .
H53 H 0.1358 0.2944 0.4877 0.024 Uiso 1 1 calc R . .
C54 C -0.1078(8) 0.2308(4) 0.5039(3) 0.0156(19) Uani 1 1 d . . .
C57 C -0.3768(13) 0.1405(7) 0.4372(6) 0.033(3) Uani 0.75 1 d PU A 2
H57 H -0.4148 0.1034 0.4365 0.039 Uiso 0.75 1 calc PR A 2
C58 C -0.4290(14) 0.1849(7) 0.4063(6) 0.040(4) Uani 0.75 1 d PU A 2
H58 H -0.5012 0.1787 0.3855 0.049 Uiso 0.75 1 calc PR A 2
C59 C -0.3710(15) 0.2376(8) 0.4075(6) 0.043(4) Uani 0.75 1 d PU A 2
H59 H -0.4053 0.2687 0.3875 0.051 Uiso 0.75 1 calc PR A 2
C62 C -0.3469(19) 0.1278(8) 0.4307(7) 0.11(3) Uani 0.25 1 d PGU A 1
H62 H -0.3806 0.0898 0.4317 0.120 Uiso 0.25 1 calc PR A 1
C56 C -0.2661(9) 0.1483(4) 0.4707(4) 0.035(3) Uani 1 1 d GU . .
C55 C -0.2158(8) 0.2051(4) 0.4692(4) 0.028(2) Uani 1 1 d GU A .
N11 N -0.246(2) 0.2413(7) 0.4277(6) 0.039(16) Uani 0.25 1 d PGU A 1
C60 C -0.327(3) 0.2208(12) 0.3876(7) 0.058(14) Uani 0.25 1 d PGU A 1
H60 H -0.3475 0.2451 0.3599 0.069 Uiso 0.25 1 calc PR A 1
C61 C -0.377(3) 0.1641(13) 0.3891(8) 0.09(2) Uani 0.25 1 d PGU A 1
H61 H -0.4315 0.1503 0.3624 0.112 Uiso 0.25 1 calc PR A 1
C63 C -0.2107(11) 0.0972(6) 0.5003(5) 0.042(3) Uani 1 1 d U A .
N1 N 0.5570(6) 0.1611(3) 0.0836(3) 0.0120(15) Uani 1 1 d . . .
N2 N 0.3983(6) 0.2263(3) 0.1202(3) 0.0130(15) Uani 1 1 d . . .
N3 N -0.1390(6) -0.2155(3) 0.1152(3) 0.0175(17) Uani 1 1 d . . .
N4 N 0.0486(6) -0.1548(3) 0.0899(3) 0.0120(15) Uani 1 1 d . . .
N5 N 0.3798(6) -0.2381(3) 0.3212(3) 0.0126(15) Uani 1 1 d . . .
N6 N 0.4579(6) -0.1614(3) 0.3988(3) 0.0133(15) Uani 1 1 d . . .
N7 N -0.0182(6) 0.1662(3) 0.3997(3) 0.0126(15) Uani 1 1 d . A .
N8 N -0.1004(6) 0.2460(3) 0.3298(3) 0.0110(15) Uani 1 1 d . A .
N9 N -0.0197(6) 0.2516(3) 0.4794(3) 0.0154(16) Uani 1 1 d . A .
N10 N -0.2647(15) 0.2476(7) 0.4367(6) 0.043(4) Uani 0.75 1 d PU A 2
O1 O 0.3397(5) -0.0152(3) 0.1073(2) 0.0154(13) Uani 1 1 d . . .
O2 O 0.2310(5) 0.0682(3) 0.0866(2) 0.0171(14) Uani 1 1 d . . .
O3 O 0.4680(5) 0.0666(3) 0.1964(2) 0.0136(13) Uani 1 1 d U . .
O4 O 0.2816(5) 0.0644(3) 0.2145(2) 0.0132(13) Uani 1 1 d U . .
O5 O 0.4410(5) -0.0652(3) 0.2318(2) 0.0116(12) Uani 1 1 d U . .
O6 O 0.6076(5) -0.0947(3) 0.2795(2) 0.0156(13) Uani 1 1 d . . .
O7 O 0.2111(5) -0.0898(3) 0.2772(2) 0.0121(12) Uani 1 1 d . . .
O8 O 0.2764(5) 0.0003(2) 0.3012(2) 0.0138(13) Uani 1 1 d . . .
O9 O -0.1638(5) 0.0238(3) 0.1054(2) 0.0132(13) Uani 1 1 d . . .
O10 O -0.2778(5) -0.0576(3) 0.0868(2) 0.0172(14) Uani 1 1 d . . .
O11 O -0.0315(5) -0.0584(3) 0.1932(2) 0.0121(12) Uani 1 1 d . . .
O12 O -0.2117(5) -0.0517(3) 0.2171(2) 0.0137(13) Uani 1 1 d U . .
O13 O -0.0619(5) 0.0786(3) 0.2280(2) 0.0153(13) Uani 1 1 d . . .
O14 O 0.1052(5) 0.1077(3) 0.2755(2) 0.0139(13) Uani 1 1 d . . .
O15 O -0.2222(5) 0.0085(3) 0.3026(2) 0.0127(13) Uani 1 1 d U . .
O16 O -0.2786(5) 0.1009(3) 0.2825(2) 0.0165(13) Uani 1 1 d . . .
O17 O -0.3068(5) 0.2397(3) 0.5602(2) 0.0155(13) Uani 1 1 d . . .
O18 O -0.1779(6) 0.2039(3) 0.6257(2) 0.0265(16) Uani 1 1 d . . .
O19 O -0.1234(8) 0.1095(4) 0.5326(3) 0.048(2) Uani 1 1 d U . .
O20 O -0.2540(8) 0.0466(4) 0.4889(4) 0.057(3) Uani 1 1 d U . .
O21 O -0.2861(5) 0.0683(2) 0.1794(2) 0.0117(12) Uani 1 1 d U . .
H21A H -0.2798 0.0504 0.1514 0.018 Uiso 1 1 d R . .
H21B H -0.2147 0.0783 0.1936 0.018 Uiso 1 1 d R . .
O22 O -0.4334(5) -0.0434(3) 0.1536(2) 0.0177(14) Uani 1 1 d . . .
H22A H -0.5068 -0.0346 0.1412 0.027 Uiso 1 1 d R . .
H22B H -0.4275 -0.0823 0.1563 0.027 Uiso 1 1 d R . .
O23 O -0.4814(5) 0.0316(3) 0.3017(2) 0.0160(13) Uani 1 1 d . . .
H23A H -0.4380 0.0224 0.3298 0.024 Uiso 1 1 d R . .
H23B H -0.5500 0.0132 0.3000 0.024 Uiso 1 1 d R . .
O24 O 0.2171(5) -0.0568(2) 0.1784(2) 0.0113(12) Uani 1 1 d . . .
H24A H 0.1881 -0.0923 0.1784 0.017 Uiso 1 1 d R . .
H24B H 0.2922 -0.0580 0.1893 0.017 Uiso 1 1 d R . .
O25 O 0.0140(5) -0.0188(3) 0.2969(2) 0.0147(13) Uani 1 1 d . . .
H25A H 0.0405 -0.0526 0.3098 0.022 Uiso 1 1 d R . .
H25B H -0.0622 -0.0223 0.2866 0.022 Uiso 1 1 d R . .
O26 O 0.0648(5) 0.0530(3) 0.1505(2) 0.0131(13) Uani 1 1 d . . .
H26A H -0.0046 0.0398 0.1360 0.020 Uiso 1 1 d R . .
H26B H 0.1187 0.0450 0.1313 0.020 Uiso 1 1 d R . .
O28 O 0.4104(7) 0.2514(4) 0.0100(3) 0.046(2) Uani 1 1 d . . .
Cu1 Cu 0.55077(9) 0.24979(5) 0.09234(4) 0.0128(2) Uani 1 1 d . . .
Cu2 Cu -0.04109(8) 0.25498(4) 0.40512(4) 0.0104(2) Uani 1 1 d . . .
Tb1 Tb 0.11702(3) 0.007464(17) 0.230270(15) 0.00658(14) Uani 1 1 d . . .
Tb2 Tb -0.38052(3) 0.003092(17) 0.233011(15) 0.00753(14) Uani 1 1 d . . .
O29 O 0.3057(8) 0.0623(5) 0.4749(4) 0.069(3) Uani 1 1 d . . .
O33 O -0.2937(8) -0.1381(4) 0.0067(3) 0.057(3) Uani 1 1 d . . .
O34 O -0.2148(7) -0.1048(4) 0.3701(3) 0.043(2) Uani 1 1 d . . .
O32 O 0.0366(7) -0.1022(4) 0.3696(3) 0.045(2) Uani 1 1 d . . .
O1A O -0.3513(8) 0.0010(5) 0.3942(4) 0.063(3) Uani 1 1 d . . .
O1B O 0.2384(10) 0.1548(5) 0.5316(5) 0.083(4) Uani 1 1 d . . .
O1D O -0.6215(13) 0.1352(6) 0.3107(6) 0.114(5) Uani 1 1 d . . .
O1C O -0.2519(11) -0.4021(5) 0.1252(5) 0.090(4) Uani 1 1 d D . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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'
Cu Cu 0.3200 1.2650 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1720 4.1540 '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
O2 C1 O1 126.7(7) . .
O2 C1 C2 116.9(7) . .
O1 C1 C2 116.3(7) . .
C3 C2 C6 118.0(8) . .
C3 C2 C1 118.5(7) . .
C6 C2 C1 123.2(7) . .
C2 C3 C4 120.1(8) . .
C2 C3 H3 120.0 . .
C4 C3 H3 120.0 . .
C5 C4 C3 119.5(8) . .
C5 C4 H4 120.2 . .
C3 C4 H4 120.2 . .
N1 C5 C4 121.2(8) . .
N1 C5 H5 119.4 . .
C4 C5 H5 119.4 . .
N1 C6 C2 121.1(7) . .
N1 C6 C7 112.9(7) . .
C2 C6 C7 125.8(7) . .
N2 C7 C11 121.0(7) . .
N2 C7 C6 112.6(7) . .
C11 C7 C6 126.4(7) . .
N2 C8 C9 120.6(8) . .
N2 C8 H8 119.7 . .
C9 C8 H8 119.7 . .
C10 C9 C8 119.3(8) . .
C10 C9 H9 120.4 . .
C8 C9 H9 120.4 . .
C9 C10 C11 119.9(8) . .
C9 C10 H10 120.1 . .
C11 C10 H10 120.1 . .
C7 C11 C10 118.0(8) . .
C7 C11 C12 123.5(7) . .
C10 C11 C12 118.0(7) . .
O4 C12 O3 126.4(8) . .
O4 C12 C11 117.2(7) . .
O3 C12 C11 116.2(7) . .
O8 C13 O7 121.5(8) . .
O8 C13 C14 117.1(8) . .
O7 C13 C14 121.4(8) . .
O8 C13 Tb1 55.8(4) . .
O7 C13 Tb1 65.7(4) . .
C14 C13 Tb1 171.6(6) . .
C15 C14 C18 117.8(8) . .
C15 C14 C13 117.2(8) . .
C18 C14 C13 124.7(8) . .
C14 C15 C16 120.7(8) . .
C14 C15 H15 119.6 . .
C16 C15 H15 119.6 . .
C17 C16 C15 118.2(9) . .
C17 C16 H16 120.9 . .
C15 C16 H16 120.9 . .
N6 C17 C16 121.8(8) . .
N6 C17 H17 119.1 . .
C16 C17 H17 119.1 . .
N6 C18 C14 120.8(8) . .
N6 C18 C19 113.4(7) . .
C14 C18 C19 125.8(8) . .
N5 C19 C23 121.6(7) . .
N5 C19 C18 115.4(7) . .
C23 C19 C18 122.7(7) . .
N5 C20 C21 122.5(8) . .
N5 C20 H20 118.8 . .
C21 C20 H20 118.8 . .
C22 C21 C20 118.2(8) . .
C22 C21 H21 120.9 . .
C20 C21 H21 120.9 . .
C21 C22 C23 121.0(8) . .
C21 C22 H22 119.5 . .
C23 C22 H22 119.5 . .
C19 C23 C22 117.5(8) . .
C19 C23 C24 123.1(7) . .
C22 C23 C24 119.0(7) . .
O5 C24 O6 120.8(7) . .
O5 C24 C23 120.2(7) . .
O6 C24 C23 119.0(7) . .
O5 C24 Tb2 60.2(4) . 1_655
O6 C24 Tb2 60.9(4) . 1_655
C23 C24 Tb2 172.4(6) . 1_655
O9 C25 O10 126.7(7) . .
O9 C25 C26 116.5(7) . .
O10 C25 C26 116.7(7) . .
C27 C26 C30 119.0(7) . .
C27 C26 C25 118.5(8) . .
C30 C26 C25 122.5(7) . .
C26 C27 C28 118.9(8) . .
C26 C27 H27 120.5 . .
C28 C27 H27 120.5 . .
C29 C28 C27 119.7(8) . .
C29 C28 H28 120.1 . .
C27 C28 H28 120.1 . .
N4 C29 C28 121.8(8) . .
N4 C29 H29 119.1 . .
C28 C29 H29 119.1 . .
N4 C30 C26 121.6(8) . .
N4 C30 C31 112.1(7) . .
C26 C30 C31 126.2(7) . .
N3 C31 C35 121.7(7) . .
N3 C31 C30 114.1(7) . .
C35 C31 C30 124.2(7) . .
N3 C32 C33 126.3(9) . .
N3 C32 H32 116.8 . .
C33 C32 H32 116.8 . .
C32 C33 C34 117.2(8) . .
C32 C33 H33 121.4 . .
C34 C33 H33 121.4 . .
C33 C34 C35 119.9(8) . .
C33 C34 H34 120.1 . .
C35 C34 H34 120.1 . .
C31 C35 C34 117.2(7) . .
C31 C35 C36 123.4(7) . .
C34 C35 C36 119.2(7) . .
O12 C36 O11 125.7(8) . .
O12 C36 C35 118.0(7) . .
O11 C36 C35 116.3(7) . .
O13 C37 O14 121.8(7) . .
O13 C37 C38 120.8(7) . .
O14 C37 C38 117.3(7) . .
O13 C37 Tb1 60.8(4) . .
O14 C37 Tb1 61.1(4) . .
C38 C37 Tb1 175.6(5) . .
C42 C38 C39 116.2(8) . .
C42 C38 C37 122.2(7) . .
C39 C38 C37 120.9(7) . .
C40 C39 C38 120.4(8) . .
C40 C39 H39 119.8 . .
C38 C39 H39 119.8 . .
C41 C40 C39 118.7(8) . .
C41 C40 H40 120.6 . .
C39 C40 H40 120.6 . .
N8 C41 C40 121.4(8) . .
N8 C41 H41 119.3 . .
C40 C41 H41 119.3 . .
N8 C42 C38 123.0(8) . .
N8 C42 C43 114.6(7) . .
C38 C42 C43 122.0(7) . .
N7 C43 C47 121.5(8) . .
N7 C43 C42 112.2(7) . .
C47 C43 C42 126.3(8) . .
N7 C44 C45 122.1(9) . .
N7 C44 H44 118.9 . .
C45 C44 H44 118.9 . .
C46 C45 C44 117.5(8) . .
C46 C45 H45 121.3 . .
C44 C45 H45 121.3 . .
C45 C46 C47 121.1(8) . .
C45 C46 H46 119.5 . .
C47 C46 H46 119.5 . .
C43 C47 C46 117.2(8) . .
C43 C47 C48 123.4(8) . .
C46 C47 C48 119.1(7) . .
O16 C48 O15 122.8(8) . .
O16 C48 C47 121.3(7) . .
O15 C48 C47 115.9(7) . .
O16 C48 Tb2 68.7(4) . .
O15 C48 Tb2 54.1(4) . .
C47 C48 Tb2 170.0(6) . .
O18 C49 O17 128.5(8) . .
O18 C49 C50 116.9(8) . .
O17 C49 C50 114.0(8) . .
C51 C50 C54 119.1(9) . .
C51 C50 C49 118.6(9) . .
C54 C50 C49 122.0(8) . .
C50 C51 C52 121.3(10) . .
C50 C51 H51 119.4 . .
C52 C51 H51 119.4 . .
C53 C52 C51 116.9(9) . .
C53 C52 H52 121.6 . .
C51 C52 H52 121.6 . .
N9 C53 C52 122.6(9) . .
N9 C53 H53 118.7 . .
C52 C53 H53 118.7 . .
N9 C54 C50 120.4(8) . .
N9 C54 C55 113.3(8) . .
C50 C54 C55 126.0(8) . .
C58 C57 C56 123.5(13) . .
C58 C57 H57 118.3 . .
C56 C57 H57 118.3 . .
C59 C58 C57 116.9(15) . .
C59 C58 H58 121.5 . .
C57 C58 H58 121.5 . .
C58 C59 N10 122.9(16) . .
C58 C59 H59 118.5 . .
N10 C59 H59 118.5 . .
C56 C62 C61 120.0 . .
C56 C62 H62 120.0 . .
C61 C62 H62 120.0 . .
C55 C56 C62 120.0 . .
C55 C56 C57 114.2(10) . .
C62 C56 C57 19.9(13) . .
C55 C56 C63 125.2(10) . .
C62 C56 C63 110.4(10) . .
C57 C56 C63 120.4(10) . .
N10 C55 C56 121.9(11) . .
N10 C55 N11 15.4(15) . .
C56 C55 N11 120.0 . .
N10 C55 C54 110.4(9) . .
C56 C55 C54 127.6(9) . .
N11 C55 C54 111.2(9) . .
C60 N11 C55 120.0 . .
C60 N11 Cu2 111.9(10) . .
C55 N11 Cu2 98.1(10) . .
N11 C60 C61 120.0 . .
N11 C60 H60 120.0 . .
C61 C60 H60 120.0 . .
C60 C61 C62 120.0 . .
C60 C61 H61 120.0 . .
C62 C61 H61 120.0 . .
O19 C63 O20 127.8(13) . .
O19 C63 C56 116.0(11) . .
O20 C63 C56 116.2(11) . .
C5 N1 C6 119.9(7) . .
C5 N1 Cu1 123.7(6) . .
C6 N1 Cu1 114.9(5) . .
C8 N2 C7 120.3(7) . .
C8 N2 Cu1 123.1(6) . .
C7 N2 Cu1 111.9(5) . .
C32 N3 C31 117.5(8) . .
C32 N3 Cu2 124.7(6) . 2_545
C31 N3 Cu2 104.9(5) . 2_545
C29 N4 C30 118.8(7) . .
C29 N4 Cu2 120.9(5) . 2_545
C30 N4 Cu2 117.9(6) . 2_545
C20 N5 C19 118.9(8) . .
C20 N5 Cu1 127.7(6) . 2_645
C19 N5 Cu1 104.1(5) . 2_645
C17 N6 C18 120.1(8) . .
C17 N6 Cu1 118.4(6) . 2_645
C18 N6 Cu1 117.3(6) . 2_645
C44 N7 C43 119.2(8) . .
C44 N7 Cu2 126.8(6) . .
C43 N7 Cu2 111.2(5) . .
C42 N8 C41 119.3(7) . .
C42 N8 Cu2 110.0(5) . .
C41 N8 Cu2 126.5(6) . .
C54 N9 C53 119.6(8) . .
C54 N9 Cu2 121.3(6) . .
C53 N9 Cu2 118.2(6) . .
C59 N10 C55 120.4(13) . .
C12 O3 Tb2 149.1(6) . 1_655
C12 O4 Tb1 164.0(6) . .
C24 O5 Tb2 93.8(4) . 1_655
C24 O6 Tb2 92.9(5) . 1_655
C13 O7 Tb1 88.4(5) . .
C13 O8 Tb1 99.0(5) . .
C36 O11 Tb1 143.0(5) . .
C36 O12 Tb2 162.3(6) . .
C37 O13 Tb1 93.6(5) . .
C37 O14 Tb1 93.2(5) . .
C48 O15 Tb2 100.7(5) . .
C48 O16 Tb2 86.2(5) . .
C49 O17 Cu1 124.5(6) . 4_466
Tb2 O21 H21A 110.5 . .
Tb2 O21 H21B 110.3 . .
H21A O21 H21B 108.5 . .
Tb2 O22 H22A 110.5 . .
Tb2 O22 H22B 110.5 . .
H22A O22 H22B 108.4 . .
Tb2 O23 H23A 110.5 . .
Tb2 O23 H23B 110.4 . .
H23A O23 H23B 108.5 . .
Tb1 O24 H24A 109.8 . .
Tb1 O24 H24B 109.8 . .
H24A O24 H24B 109.2 . .
Tb1 O25 H25A 110.4 . .
Tb1 O25 H25B 110.3 . .
H25A O25 H25B 108.6 . .
Tb1 O26 H26A 110.8 . .
Tb1 O26 H26B 110.8 . .
H26A O26 H26B 108.2 . .
O17 Cu1 N1 91.2(3) 4_665 .
O17 Cu1 N6 89.5(3) 4_665 2_655
N1 Cu1 N6 179.2(3) . 2_655
O17 Cu1 N2 171.0(3) 4_665 .
N1 Cu1 N2 80.5(3) . .
N6 Cu1 N2 98.7(3) 2_655 .
O17 Cu1 N5 104.7(2) 4_665 2_655
N1 Cu1 N5 102.6(3) . 2_655
N6 Cu1 N5 77.5(3) 2_655 2_655
N2 Cu1 N5 80.7(3) . 2_655
O17 Cu1 O28 92.9(3) 4_665 .
N1 Cu1 O28 86.4(3) . .
N6 Cu1 O28 93.2(3) 2_655 .
N2 Cu1 O28 83.1(3) . .
N5 Cu1 O28 159.8(3) 2_655 .
N9 Cu2 N7 92.2(3) . .
N9 Cu2 N4 88.2(3) . 2
N7 Cu2 N4 174.9(3) . 2
N9 Cu2 N8 165.9(3) . .
N7 Cu2 N8 81.9(3) . .
N4 Cu2 N8 98.8(3) 2 .
N9 Cu2 N3 105.9(3) . 2
N7 Cu2 N3 98.1(3) . 2
N4 Cu2 N3 77.0(3) 2 2
N8 Cu2 N3 87.7(3) . 2
N9 Cu2 N11 74.2(4) . .
N7 Cu2 N11 91.8(4) . .
N4 Cu2 N11 93.2(4) 2 .
N8 Cu2 N11 93.0(4) . .
N3 Cu2 N11 170.2(4) 2 .
O4 Tb1 O11 143.0(2) . .
O4 Tb1 O25 140.0(2) . .
O11 Tb1 O25 77.0(2) . .
O4 Tb1 O26 72.55(19) . .
O11 Tb1 O26 79.0(2) . .
O25 Tb1 O26 135.85(19) . .
O4 Tb1 O24 76.4(2) . .
O11 Tb1 O24 74.89(19) . .
O25 Tb1 O24 128.7(2) . .
O26 Tb1 O24 78.25(19) . .
O4 Tb1 O8 70.6(2) . .
O11 Tb1 O8 134.12(19) . .
O25 Tb1 O8 76.4(2) . .
O26 Tb1 O8 143.17(19) . .
O24 Tb1 O8 94.1(2) . .
O4 Tb1 O13 107.49(19) . .
O11 Tb1 O13 82.44(19) . .
O25 Tb1 O13 72.6(2) . .
O26 Tb1 O13 67.9(2) . .
O24 Tb1 O13 142.24(19) . .
O8 Tb1 O13 123.1(2) . .
O4 Tb1 O14 73.20(19) . .
O11 Tb1 O14 132.10(18) . .
O25 Tb1 O14 77.5(2) . .
O26 Tb1 O14 92.33(19) . .
O24 Tb1 O14 149.62(18) . .
O8 Tb1 O14 76.21(18) . .
O13 Tb1 O14 51.34(18) . .
O4 Tb1 O7 105.12(18) . .
O11 Tb1 O7 84.46(18) . .
O25 Tb1 O7 68.60(18) . .
O26 Tb1 O7 144.20(18) . .
O24 Tb1 O7 66.80(18) . .
O8 Tb1 O7 51.10(18) . .
O13 Tb1 O7 140.87(18) . .
O14 Tb1 O7 121.81(18) . .
O4 Tb1 C13 87.9(2) . .
O11 Tb1 C13 109.6(2) . .
O25 Tb1 C13 70.1(2) . .
O26 Tb1 C13 153.8(2) . .
O24 Tb1 C13 80.3(2) . .
O8 Tb1 C13 25.2(2) . .
O13 Tb1 C13 136.4(2) . .
O14 Tb1 C13 98.7(2) . .
O7 Tb1 C13 25.9(2) . .
O4 Tb1 C37 90.0(2) . .
O11 Tb1 C37 107.5(2) . .
O25 Tb1 C37 73.9(2) . .
O26 Tb1 C37 78.8(2) . .
O24 Tb1 C37 156.0(2) . .
O8 Tb1 C37 100.1(2) . .
O13 Tb1 C37 25.6(2) . .
O14 Tb1 C37 25.7(2) . .
O7 Tb1 C37 136.7(2) . .
C13 Tb1 C37 119.4(2) . .
O3 Tb2 O12 143.1(2) 1_455 .
O3 Tb2 O22 78.9(2) 1_455 .
O12 Tb2 O22 73.2(2) . .
O3 Tb2 O23 76.8(2) 1_455 .
O12 Tb2 O23 139.8(2) . .
O22 Tb2 O23 136.97(19) . .
O3 Tb2 O15 136.0(2) 1_455 .
O12 Tb2 O15 69.1(2) . .
O22 Tb2 O15 142.2(2) . .
O23 Tb2 O15 75.9(2) . .
O3 Tb2 O21 74.57(19) 1_455 .
O12 Tb2 O21 76.4(2) . .
O22 Tb2 O21 77.9(2) . .
O23 Tb2 O21 127.41(19) . .
O15 Tb2 O21 95.9(2) . .
O3 Tb2 O5 80.15(19) 1_455 1_455
O12 Tb2 O5 110.34(19) . 1_455
O22 Tb2 O5 68.35(19) . 1_455
O23 Tb2 O5 72.86(19) . 1_455
O15 Tb2 O5 122.65(19) . 1_455
O21 Tb2 O5 141.04(19) . 1_455
O3 Tb2 O6 130.48(19) 1_455 1_455
O12 Tb2 O6 75.28(19) . 1_455
O22 Tb2 O6 92.9(2) . 1_455
O23 Tb2 O6 77.1(2) . 1_455
O15 Tb2 O6 74.84(19) . 1_455
O21 Tb2 O6 151.63(18) . 1_455
O5 Tb2 O6 52.11(18) 1_455 1_455
O3 Tb2 O16 87.34(19) 1_455 .
O12 Tb2 O16 102.29(19) . .
O22 Tb2 O16 145.5(2) . .
O23 Tb2 O16 67.54(18) . .
O15 Tb2 O16 50.33(18) . .
O21 Tb2 O16 67.95(19) . .
O5 Tb2 O16 140.22(18) 1_455 .
O6 Tb2 O16 119.49(19) 1_455 .
O3 Tb2 C24 105.8(2) 1_455 1_455
O12 Tb2 C24 91.8(2) . 1_455
O22 Tb2 C24 78.3(2) . 1_455
O23 Tb2 C24 74.9(2) . 1_455
O15 Tb2 C24 99.6(2) . 1_455
O21 Tb2 C24 155.7(2) . 1_455
O5 Tb2 C24 26.0(2) 1_455 1_455
O6 Tb2 C24 26.2(2) 1_455 1_455
O16 Tb2 C24 136.1(2) . 1_455
O3 Tb2 C48 111.9(2) 1_455 .
O12 Tb2 C48 85.1(2) . .
O22 Tb2 C48 152.6(2) . .
O23 Tb2 C48 70.2(2) . .
O15 Tb2 C48 25.2(2) . .
O21 Tb2 C48 80.9(2) . .
O5 Tb2 C48 136.8(2) 1_455 .
O6 Tb2 C48 97.6(2) 1_455 .
O16 Tb2 C48 25.1(2) . .
C24 Tb2 C48 119.8(2) 1_455 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O2 1.257(10) .
C1 O1 1.262(10) .
C1 C2 1.514(11) .
C2 C3 1.372(12) .
C2 C6 1.392(11) .
C3 C4 1.377(12) .
C3 H3 0.9300 .
C4 C5 1.369(13) .
C4 H4 0.9300 .
C5 N1 1.332(11) .
C5 H5 0.9300 .
C6 N1 1.356(10) .
C6 C7 1.494(11) .
C7 N2 1.345(11) .
C7 C11 1.380(12) .
C8 N2 1.340(11) .
C8 C9 1.376(13) .
C8 H8 0.9300 .
C9 C10 1.373(13) .
C9 H9 0.9300 .
C10 C11 1.387(12) .
C10 H10 0.9300 .
C11 C12 1.516(11) .
C12 O4 1.235(10) .
C12 O3 1.255(9) .
C13 O8 1.257(10) .
C13 O7 1.273(10) .
C13 C14 1.512(11) .
C13 Tb1 2.913(8) .
C14 C15 1.382(12) .
C14 C18 1.387(12) .
C15 C16 1.395(13) .
C15 H15 0.9300 .
C16 C17 1.370(13) .
C16 H16 0.9300 .
C17 N6 1.333(11) .
C17 H17 0.9300 .
C18 N6 1.370(11) .
C18 C19 1.490(11) .
C19 N5 1.351(10) .
C19 C23 1.389(11) .
C20 N5 1.348(11) .
C20 C21 1.372(12) .
C20 H20 0.9300 .
C21 C22 1.368(12) .
C21 H21 0.9300 .
C22 C23 1.391(12) .
C22 H22 0.9300 .
C23 C24 1.492(11) .
C24 O5 1.273(10) .
C24 O6 1.280(10) .
C24 Tb2 2.895(8) 1_655
C25 O9 1.241(10) .
C25 O10 1.262(10) .
C25 C26 1.525(11) .
C26 C27 1.380(11) .
C26 C30 1.385(12) .
C27 C28 1.387(11) .
C27 H27 0.9300 .
C28 C29 1.368(12) .
C28 H28 0.9300 .
C29 N4 1.349(11) .
C29 H29 0.9300 .
C30 N4 1.355(10) .
C30 C31 1.481(11) .
C31 N3 1.344(11) .
C31 C35 1.394(11) .
C32 N3 1.292(12) .
C32 C33 1.352(13) .
C32 H32 0.9300 .
C33 C34 1.360(12) .
C33 H33 0.9300 .
C34 C35 1.399(11) .
C34 H34 0.9300 .
C35 C36 1.504(11) .
C36 O12 1.228(10) .
C36 O11 1.268(9) .
C37 O13 1.267(10) .
C37 O14 1.271(10) .
C37 C38 1.506(11) .
C37 Tb1 2.924(8) .
C38 C42 1.387(12) .
C38 C39 1.397(12) .
C39 C40 1.388(12) .
C39 H39 0.9300 .
C40 C41 1.377(12) .
C40 H40 0.9300 .
C41 N8 1.341(11) .
C41 H41 0.9300 .
C42 N8 1.337(10) .
C42 C43 1.478(11) .
C43 N7 1.368(11) .
C43 C47 1.390(11) .
C44 N7 1.340(11) .
C44 C45 1.392(13) .
C44 H44 0.9300 .
C45 C46 1.389(12) .
C45 H45 0.9300 .
C46 C47 1.392(12) .
C46 H46 0.9300 .
C47 C48 1.530(11) .
C48 O16 1.241(10) .
C48 O15 1.267(10) .
C48 Tb2 2.920(8) .
C49 O18 1.244(11) .
C49 O17 1.277(11) .
C49 C50 1.511(12) .
C50 C51 1.359(14) .
C50 C54 1.390(13) .
C51 C52 1.401(14) .
C51 H51 0.9300 .
C52 C53 1.371(13) .
C52 H52 0.9300 .
C53 N9 1.355(11) .
C53 H53 0.9300 .
C54 N9 1.354(11) .
C54 C55 1.538(12) .
C57 C58 1.37(2) .
C57 C56 1.442(18) .
C57 H57 0.9300 .
C58 C59 1.34(2) .
C58 H58 0.9300 .
C59 N10 1.35(2) .
C59 H59 0.9300 .
C62 C56 1.3900 .
C62 C61 1.3900 .
C62 H62 0.9300 .
C56 C55 1.3900 .
C56 C63 1.481(16) .
C55 N10 1.357(17) .
C55 N11 1.3900 .
N11 C60 1.3900 .
N11 Cu2 2.49(2) .
C60 C61 1.3900 .
C60 H60 0.9300 .
C61 H61 0.9300 .
C63 O19 1.249(14) .
C63 O20 1.249(15) .
N1 Cu1 1.994(7) .
N2 Cu1 2.041(7) .
N3 Cu2 2.273(7) 2_545
N4 Cu2 2.018(7) 2_545
N5 Cu1 2.381(8) 2_645
N6 Cu1 2.000(7) 2_645
N7 Cu2 2.005(7) .
N8 Cu2 2.068(7) .
N9 Cu2 1.999(8) .
O3 Tb2 2.326(5) 1_655
O4 Tb1 2.335(5) .
O5 Tb2 2.518(5) 1_655
O6 Tb2 2.533(6) 1_655
O7 Tb1 2.657(6) .
O8 Tb1 2.439(6) .
O11 Tb1 2.341(5) .
O12 Tb2 2.350(5) .
O13 Tb1 2.556(5) .
O14 Tb1 2.563(6) .
O15 Tb2 2.406(6) .
O16 Tb2 2.727(6) .
O17 Cu1 1.945(6) 4_466
O21 Tb2 2.410(6) .
O21 H21A 0.8698 .
O21 H21B 0.8689 .
O22 Tb2 2.390(6) .
O22 H22A 0.8689 .
O22 H22B 0.8706 .
O23 Tb2 2.404(6) .
O23 H23A 0.8697 .
O23 H23B 0.8702 .
O24 Tb1 2.402(5) .
O24 H24A 0.8558 .
O24 H24B 0.8549 .
O25 Tb1 2.360(6) .
O25 H25A 0.8652 .
O25 H25B 0.8661 .
O26 Tb1 2.387(6) .
O26 H26A 0.8739 .
O26 H26B 0.8753 .
O28 Cu1 2.545(8) .
Cu1 O17 1.945(6) 4_665
Cu1 N6 2.000(7) 2_655
Cu1 N5 2.381(8) 2_655
Cu2 N4 2.018(7) 2
Cu2 N3 2.273(7) 2
Tb2 O3 2.326(5) 1_455
Tb2 O5 2.518(5) 1_455
Tb2 O6 2.533(6) 1_455
Tb2 C24 2.895(8) 1_455
