#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:57:29 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180524 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/93/7219336.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_7219336
loop_
_publ_author_name
'Liu, Xuan-Wen'
'Guo, Rui'
'Liu, He'
'Yu, Ye-Qi'
'Qi, Wei Xi'
'Xu, Jing-Yuan'
'Xie, Cheng-Zhi'
_publ_section_title
;
 Two series of novel 3D potentially porous heterometallic Cu--Ln
 coordination frameworks assembled by 3,4-Pyridinedicarboxylic acid with
 different topologies and channels: syntheses, structures, luminescence
 and magnetic properties
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C4RA13533D
_journal_year                    2015
_chemical_formula_sum            'C94 H180 Cu6 N12 O113 Tb4'
_chemical_formula_weight         4303.42
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-01-15 deposited with the CCDC.
2015-01-19 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 98.71(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.934(3)
_cell_length_b                   30.722(6)
_cell_length_c                   20.494(4)
_cell_measurement_reflns_used    26160
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.8984
_cell_measurement_theta_min      1.4785
_cell_volume                     8672(3)
_computing_cell_refinement       crystalclear
_computing_data_collection       crystalclear
_computing_data_reduction        crystalclear
_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      113(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'rigaku saturn'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0490
_diffrn_reflns_av_unetI/netI     0.0342
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            87730
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.62
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.440
_exptl_absorpt_correction_T_max  0.7584
_exptl_absorpt_correction_T_min  0.6411
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   crystalclear
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.648
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4332
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         2.985
_refine_diff_density_min         -2.376
_refine_diff_density_rms         0.224
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1246
_refine_ls_number_reflns         15307
_refine_ls_number_restraints     371
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0670
_refine_ls_R_factor_gt           0.0612
_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)+(0.0850P)²+133.6225P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1630
_refine_ls_wR_factor_ref         0.1675
_reflns_number_gt                13780
_reflns_number_total             15307
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra13533d2.cif
_cod_data_source_block           3-Tb
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2935 2014-11-11 08:27:57Z andrius 
;
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7219336
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
Tb1 Tb 0.03898(2) 0.310330(12) 0.895550(16) 0.01539(11) Uani 1 1 d . . .
Tb2 Tb 0.02372(2) 0.050700(11) 0.874760(16) 0.01265(11) Uani 1 1 d . . .
Cu1 Cu 0.50473(6) 0.34232(3) 0.74205(4) 0.01041(18) Uani 1 1 d . . .
Cu2 Cu -0.02659(6) 0.18444(3) 0.61174(4) 0.00996(18) Uani 1 1 d . . .
Cu3 Cu -0.50838(6) 0.02191(3) 0.72003(4) 0.01365(19) Uani 1 1 d . . .
O1 O 0.5238(6) 0.3241(3) 0.8479(4) 0.066(3) Uani 1 1 d DU . .
H1A H 0.5204 0.2979 0.8322 0.079 Uiso 1 1 d RD . .
H1B H 0.5794 0.3312 0.8677 0.079 Uiso 1 1 d RD . .
O2 O -0.1220(4) 0.31916(16) 0.8329(2) 0.0154(10) Uani 1 1 d . . .
O3 O -0.0377(3) 0.38001(17) 0.8457(3) 0.0179(11) Uani 1 1 d . . .
O4 O -0.0813(3) 0.47132(15) 0.7677(3) 0.0143(10) Uani 1 1 d . . .
O5 O -0.0986(4) 0.47205(18) 0.8732(3) 0.0253(13) Uani 1 1 d . . .
O6 O 0.0820(4) 0.30887(16) 0.7822(2) 0.0146(10) Uani 1 1 d . . .
O7 O 0.1916(4) 0.2825(2) 0.8610(3) 0.0254(13) Uani 1 1 d . . .
O8 O 0.0914(4) 0.21636(16) 0.7311(3) 0.0190(11) Uani 1 1 d . . .
O9 O 0.0723(3) 0.23319(16) 0.6240(3) 0.0161(11) Uani 1 1 d . . .
O10 O 0.2870(4) 0.1537(2) 0.4859(3) 0.0363(16) Uani 1 1 d . . .
O11 O 0.4032(4) 0.1437(2) 0.5718(3) 0.0291(14) Uani 1 1 d . . .
O12 O 0.3990(3) 0.07074(17) 0.7013(3) 0.0202(12) Uani 1 1 d . . .
O13 O 0.3688(4) 0.0459(2) 0.5991(3) 0.0347(15) Uani 1 1 d U . .
O14 O -0.3793(4) 0.2287(2) 0.4847(3) 0.0244(13) Uani 1 1 d . . .
O15 O -0.4695(4) 0.2499(2) 0.5604(3) 0.0251(13) Uani 1 1 d . . .
O16 O -0.4155(3) 0.29664(16) 0.7074(3) 0.0171(11) Uani 1 1 d . . .
O17 O -0.3899(4) 0.3367(2) 0.6208(3) 0.0282(13) Uani 1 1 d . . .
O18 O -0.1242(3) 0.13593(15) 0.6083(2) 0.0139(10) Uani 1 1 d . . .
O19 O -0.1000(4) 0.14582(17) 0.7174(3) 0.0198(11) Uani 1 1 d . . .
O20 O -0.0673(3) 0.05032(16) 0.7598(2) 0.0152(10) Uani 1 1 d . . .
O21 O -0.1410(4) 0.0784(2) 0.8375(3) 0.0245(13) Uani 1 1 d . . .
O22 O 0.1682(4) 0.04152(17) 0.8258(3) 0.0281(14) Uani 1 1 d . . .
O23 O 0.0789(4) -0.01734(17) 0.8219(3) 0.0214(12) Uani 1 1 d . . .
O24 O 0.0827(3) -0.10779(17) 0.7459(3) 0.0175(11) Uani 1 1 d . . .
O25 O 0.1605(4) -0.10910(18) 0.8491(3) 0.0223(12) Uani 1 1 d . . .
O26 O 0.0260(4) 0.3572(2) 0.9865(3) 0.0293(13) Uani 1 1 d DU . .
H26A H -0.015(5) 0.351(2) 1.011(4) 0.035 Uiso 1 1 d D . .
H26B H 0.033(6) 0.3840(8) 0.978(5) 0.035 Uiso 1 1 d D . .
O27 O 0.1599(4) 0.3678(2) 0.9010(3) 0.0263(13) Uani 1 1 d D . .
H27A H 0.138(5) 0.3924(15) 0.911(4) 0.032 Uiso 1 1 d D . .
H27B H 0.219(2) 0.362(2) 0.917(4) 0.032 Uiso 1 1 d D . .
O28 O 0.0061(4) 0.23746(19) 0.8508(3) 0.0288(13) Uani 1 1 d D . .
H28A H -0.030(6) 0.219(2) 0.867(4) 0.035 Uiso 1 1 d D . .
H28B H 0.020(7) 0.230(3) 0.812(4) 0.035 Uiso 1 1 d D . .
O29 O -0.0854(4) 0.2797(2) 0.9523(3) 0.0374(17) Uani 1 1 d . . .
O30 O -0.0466(5) 0.1866(2) 0.5018(3) 0.0273(13) Uani 1 1 d D . .
H30A H -0.062(7) 0.1613(10) 0.486(3) 0.033 Uiso 1 1 d D . .
H30B H -0.058(7) 0.2077(15) 0.475(3) 0.033 Uiso 1 1 d D . .
O31 O 0.0382(4) 0.12167(18) 0.8275(3) 0.0282(13) Uani 1 1 d D . .
H31B H -0.006(5) 0.131(3) 0.798(4) 0.034 Uiso 1 1 d D . .
O32 O -0.4755(5) 0.0427(2) 0.8282(3) 0.0364(15) Uani 1 1 d DU . .
H32A H -0.516(5) 0.063(2) 0.826(5) 0.044 Uiso 1 1 d D . .
H32B H -0.488(6) 0.0198(18) 0.849(5) 0.044 Uiso 1 1 d D . .
O33 O -0.0564(5) 0.0727(2) 0.9655(3) 0.0348(15) Uani 1 1 d D . .
H33A H -0.012(4) 0.091(2) 0.964(5) 0.042 Uiso 1 1 d D . .
H33B H -0.114(2) 0.081(3) 0.953(5) 0.042 Uiso 1 1 d D . .
O34 O -0.0865(4) -0.00799(18) 0.8848(3) 0.0275(13) Uani 1 1 d D . .
H34A H -0.072(5) -0.0347(9) 0.892(5) 0.033 Uiso 1 1 d D . .
H34B H -0.146(2) -0.001(2) 0.884(5) 0.033 Uiso 1 1 d D . .
O35 O 0.1061(4) 0.0073(2) 0.9634(3) 0.0296(14) Uani 1 1 d D . .
H35A H 0.1674(11) 0.009(3) 0.971(4) 0.036 Uiso 1 1 d D . .
H35B H 0.080(5) -0.011(2) 0.986(4) 0.036 Uiso 1 1 d D . .
O36 O 0.1390(6) 0.0951(3) 0.9435(4) 0.054(2) Uani 1 1 d DU . .
H36A H 0.190(5) 0.084(3) 0.932(7) 0.065 Uiso 1 1 d D . .
H36B H 0.142(7) 0.1209(16) 0.958(6) 0.065 Uiso 1 1 d D . .
N1 N -0.3789(4) 0.38112(19) 0.7637(3) 0.0109(11) Uani 1 1 d . . .
N2 N 0.3871(4) 0.30488(19) 0.7219(3) 0.0142(12) Uani 1 1 d . . .
N3 N 0.0857(4) 0.14374(19) 0.6174(3) 0.0133(12) Uani 1 1 d . . .
N4 N -0.1334(4) 0.22541(19) 0.6224(3) 0.0129(12) Uani 1 1 d . . .
N5 N -0.3977(4) 0.05806(19) 0.6977(3) 0.0149(12) Uani 1 1 d . . .
N6 N 0.3822(4) -0.0167(2) 0.7401(3) 0.0181(13) Uani 1 1 d . . .
C1 C -0.1161(5) 0.3601(2) 0.8296(3) 0.0133(14) Uani 1 1 d . . .
C2 C -0.2067(5) 0.3855(2) 0.8057(3) 0.0113(13) Uani 1 1 d . . .
C3 C -0.2096(5) 0.4308(2) 0.7985(3) 0.0150(15) Uani 1 1 d . . .
C4 C -0.2981(5) 0.4501(2) 0.7746(4) 0.0194(16) Uani 1 1 d . . .
H4 H -0.3022 0.4809 0.7700 0.023 Uiso 1 1 calc R . .
C5 C -0.3805(5) 0.4248(2) 0.7573(4) 0.0166(15) Uani 1 1 d . . .
H5 H -0.4399 0.4387 0.7404 0.020 Uiso 1 1 calc R . .
C6 C -0.2938(5) 0.3621(2) 0.7886(3) 0.0112(13) Uani 1 1 d . . .
H6 H -0.2926 0.3315 0.7950 0.013 Uiso 1 1 calc R . .
C7 C -0.1221(5) 0.4595(2) 0.8159(4) 0.0170(15) Uani 1 1 d . . .
C8 C 0.1641(5) 0.2919(2) 0.8016(4) 0.0152(15) Uani 1 1 d . . .
C9 C 0.2329(5) 0.2858(2) 0.7523(4) 0.0139(14) Uani 1 1 d . . .
C10 C 0.3230(5) 0.3059(2) 0.7651(4) 0.0156(15) Uani 1 1 d . . .
H10 H 0.3401 0.3210 0.8056 0.019 Uiso 1 1 calc R . .
C11 C 0.3634(5) 0.2824(2) 0.6656(4) 0.0174(15) Uani 1 1 d . . .
H11 H 0.4083 0.2815 0.6351 0.021 Uiso 1 1 calc R . .
C12 C 0.2759(5) 0.2603(2) 0.6502(4) 0.0174(15) Uani 1 1 d . . .
H12 H 0.2618 0.2443 0.6102 0.021 Uiso 1 1 calc R . .
C13 C 0.2093(5) 0.2618(2) 0.6944(4) 0.0134(14) Uani 1 1 d . . .
C14 C 0.1170(5) 0.2353(2) 0.6829(4) 0.0156(15) Uani 1 1 d . . .
C15 C 0.1015(5) 0.1125(3) 0.6625(4) 0.0216(17) Uani 1 1 d . . .
H15 H 0.0525 0.1063 0.6888 0.026 Uiso 1 1 calc R . .
C16 C 0.1867(6) 0.0887(3) 0.6726(5) 0.030(2) Uani 1 1 d . . .
H16 H 0.1957 0.0667 0.7055 0.036 Uiso 1 1 calc R . .
C17 C 0.2591(5) 0.0969(3) 0.6346(4) 0.0191(16) Uani 1 1 d . . .
C18 C 0.2419(5) 0.1293(2) 0.5868(3) 0.0129(14) Uani 1 1 d . . .
C19 C 0.1550(5) 0.1519(2) 0.5801(4) 0.0136(14) Uani 1 1 d . . .
H19 H 0.1439 0.1741 0.5477 0.016 Uiso 1 1 calc R . .
C20 C 0.3494(5) 0.0692(3) 0.6440(4) 0.0210(17) Uani 1 1 d U . .
C21 C 0.3166(5) 0.1429(3) 0.5443(4) 0.0187(16) Uani 1 1 d . . .
C22 C -0.1292(5) 0.2513(2) 0.6758(4) 0.0177(15) Uani 1 1 d . . .
H22 H -0.0701 0.2527 0.7056 0.021 Uiso 1 1 calc R . .
C23 C -0.2067(5) 0.2761(2) 0.6892(4) 0.0188(16) Uani 1 1 d . . .
H23 H -0.2007 0.2940 0.7274 0.023 Uiso 1 1 calc R . .
C24 C -0.2938(5) 0.2743(2) 0.6456(3) 0.0141(14) Uani 1 1 d . . .
C25 C -0.2986(5) 0.2476(2) 0.5903(3) 0.0119(14) Uani 1 1 d . . .
C26 C -0.2169(5) 0.2238(2) 0.5804(3) 0.0126(14) Uani 1 1 d . . .
H26 H -0.2206 0.2058 0.5425 0.015 Uiso 1 1 calc R . .
C27 C -0.3750(5) 0.3045(2) 0.6580(4) 0.0163(15) Uani 1 1 d . . .
C28 C -0.3902(5) 0.2417(2) 0.5414(3) 0.0138(14) Uani 1 1 d . . .
C29 C -0.1439(5) 0.1295(2) 0.6655(3) 0.0136(14) Uani 1 1 d U . .
C30 C -0.2306(5) 0.1016(2) 0.6722(4) 0.0134(14) Uani 1 1 d . . .
C31 C -0.3175(5) 0.1040(2) 0.6284(4) 0.0160(15) Uani 1 1 d . . .
H31 H -0.3208 0.1206 0.5891 0.019 Uiso 1 1 calc R . .
C32 C -0.3991(5) 0.0821(2) 0.6424(4) 0.0160(15) Uani 1 1 d . . .
H32 H -0.4577 0.0840 0.6121 0.019 Uiso 1 1 calc R . .
C33 C -0.3146(5) 0.0555(2) 0.7400(4) 0.0134(14) Uani 1 1 d . . .
H33 H -0.3139 0.0391 0.7794 0.016 Uiso 1 1 calc R . .
C34 C -0.2294(5) 0.0758(2) 0.7288(3) 0.0121(14) Uani 1 1 d . . .
C35 C -0.1396(5) 0.0685(2) 0.7782(4) 0.0128(14) Uani 1 1 d . . .
C36 C 0.1549(5) 0.0017(2) 0.8126(4) 0.0183(16) Uani 1 1 d . . .
C37 C 0.2325(5) -0.0226(2) 0.7841(4) 0.0169(15) Uani 1 1 d . . .
C38 C 0.3115(5) 0.0008(2) 0.7691(4) 0.0169(15) Uani 1 1 d . . .
H38 H 0.3157 0.0309 0.7801 0.020 Uiso 1 1 calc R . .
C39 C 0.3760(5) -0.0596(3) 0.7260(4) 0.0210(16) Uani 1 1 d U . .
H39 H 0.4253 -0.0727 0.7053 0.025 Uiso 1 1 calc R . .
C40 C 0.3007(6) -0.0850(2) 0.7406(4) 0.0230(17) Uani 1 1 d . . .
H40 H 0.2990 -0.1152 0.7300 0.028 Uiso 1 1 calc R . .
C41 C 0.2274(5) -0.0669(2) 0.7705(4) 0.0183(16) Uani 1 1 d . . .
C42 C 0.1498(5) -0.0961(2) 0.7911(4) 0.0179(16) Uani 1 1 d . . .
O37 O 0.5056(4) 0.41077(17) 0.5954(3) 0.0212(11) Uani 1 1 d U . .
H37D H 0.5087 0.3964 0.6372 0.025 Uiso 1 1 d R . .
H37C H 0.4402 0.4100 0.5726 0.032 Uiso 1 1 d R . .
O38 O 0.0734(4) 0.4391(2) 0.9503(3) 0.0318(14) Uani 1 1 d U . .
H38D H 0.0155 0.4502 0.9242 0.038 Uiso 1 1 d R . .
H38A H 0.0813 0.4520 0.9934 0.048 Uiso 1 1 d R . .
O39 O 0.8209(6) 0.4944(3) 0.9821(3) 0.052(2) Uani 1 1 d U . .
H39A H 0.8356 0.4908 1.0291 0.077 Uiso 1 1 d R . .
H39C H 0.7879 0.5216 0.9722 0.077 Uiso 1 1 d R . .
O40 O 0.9835(5) 0.0206(3) 0.6391(4) 0.057(2) Uani 1 1 d U . .
H40B H 0.9411 0.0044 0.6066 0.086 Uiso 1 1 d R . .
H40C H 1.0364 0.0322 0.6195 0.086 Uiso 1 1 d R . .
O41 O 0.5084(7) 0.1935(3) 0.6726(4) 0.058(2) Uani 1 1 d U . .
H41B H 0.4751 0.1667 0.6603 0.086 Uiso 1 1 d R . .
H41C H 0.5334 0.2053 0.6351 0.086 Uiso 1 1 d R . .
O42 O 0.8530(7) 0.0391(3) 0.5280(4) 0.076(3) Uani 1 1 d U . .
H42C H 0.8763 0.0514 0.4903 0.114 Uiso 1 1 d R . .
O43 O 0.2017(7) 0.1651(3) 0.8250(5) 0.071(3) Uani 1 1 d U . .
H43D H 0.1633 0.1830 0.7926 0.085 Uiso 1 1 d R . .
H43B H 0.2265 0.1407 0.8036 0.107 Uiso 1 1 d R . .
O44 O 0.3510(6) 0.3903(3) 0.9499(4) 0.0056(17) Uani 0.50 1 d PU A 1
O44A O 0.3497(12) 0.3611(6) 0.9019(9) 0.062(4) Uani 0.50 1 d PU B 2
O45 O 0.0384(7) 0.9394(3) 0.6340(4) 0.064(2) Uani 1 1 d DU . .
H45B H 0.0990 0.9539 0.6485 0.077 Uiso 1 1 d R . .
C45' C 0.0205(16) 0.9307(7) 0.5652(6) 0.117(7) Uani 1 1 d DU . .
O46 O 0.6199(8) 0.3930(3) 0.9328(5) 0.018(2) Uani 0.50 1 d PU C 1
H46A H 0.6884 0.3975 0.9346 0.022 Uiso 0.50 1 d PR C 1
H46B H 0.5825 0.4174 0.9439 0.022 Uiso 0.50 1 d PR C 1
O46' O 0.5926(12) 0.3589(5) 0.9388(6) 0.059(4) Uani 0.50 1 d PDU D 2
H46C H 0.6501 0.3718 0.9266 0.088 Uiso 0.50 1 d PR D 2
H46D H 0.5406 0.3798 0.9326 0.088 Uiso 0.50 1 d PR D 2
O47 O 0.9960(9) 0.3512(4) 0.6671(6) 0.030(3) Uani 0.50 1 d PU . .
H47A H 1.0535 0.3454 0.6981 0.046 Uiso 0.50 1 d PR . .
H47B H 0.9923 0.3309 0.6311 0.046 Uiso 0.50 1 d PR . .
O48 O 0.0886(8) 0.0460(3) 0.5265(5) 0.021(2) Uani 0.50 1 d PU . .
O49 O 0.3672(8) 0.1296(4) 0.8047(6) 0.024(2) Uani 0.50 1 d PU E 1
O49' O 0.4026(18) 0.1463(8) 0.7655(13) 0.096(7) Uani 0.50 1 d PU F 2
H49D H 0.4223 0.1753 0.7790 0.115 Uiso 0.50 1 d PR F 2
O50 O 0.6206(9) 0.1256(4) 0.8571(6) 0.033(3) Uani 0.50 1 d PDU G 1
C50' C 0.5624(19) 0.1634(7) 0.8590(16) 0.079(8) Uani 0.50 1 d PDU G 1
O51 O 0.7415(8) 0.0833(5) 0.9530(5) 0.032(3) Uani 0.50 1 d PDU H 2
C51' C 0.6789(14) 0.0808(7) 0.8906(8) 0.047(5) Uani 0.50 1 d PDU H 2
O52 O 0.2477(10) 0.1104(4) 0.0668(6) 0.037(3) Uani 0.50 1 d PU . .
O53 O 0.3385(11) 0.0947(5) 0.9210(8) 0.049(4) Uani 0.50 1 d PU . .
H53D H 0.3031 0.1215 0.9140 0.058 Uiso 0.50 1 d PR . .
H53A H 0.3670 0.0878 0.8825 0.073 Uiso 0.50 1 d PR . .
O54 O 0.3675(9) 0.2453(4) 0.9181(7) 0.045(3) Uani 0.50 1 d PDU I 1
H54A H 0.3972 0.2406 0.8793 0.053 Uiso 0.50 1 d PR I 1
C54' C 0.2888(12) 0.2141(5) 0.9247(10) 0.040(5) Uani 0.50 1 d PDU I 1
O54' O 0.4661(15) 0.2526(6) 0.9122(10) 0.074(5) Uani 0.50 1 d PU J 2
O55 O 0.8797(11) 0.3275(5) 0.5341(9) 0.058(4) Uani 0.50 1 d PU . .
H55B H 0.8510 0.3091 0.4986 0.086 Uiso 0.50 1 d PR . .
H55C H 0.8837 0.3568 0.5181 0.086 Uiso 0.50 1 d PR . .
O56 O 0.1199(11) 0.2777(5) 0.5105(7) 0.047(4) Uani 0.50 1 d PDU . .
C56' C 0.0651(17) 0.3053(7) 0.5493(11) 0.060(6) Uani 0.50 1 d PDU . .
O57 O 0.4576(13) 0.2103(6) 0.8013(9) 0.065(5) Uani 0.50 1 d PU . .
H57A H 0.4597 0.1930 0.8406 0.097 Uiso 0.50 1 d PR . .
H57C H 0.5028 0.1988 0.7747 0.097 Uiso 0.50 1 d PR . .
O58 O 0.0639(16) 0.1710(6) 0.9717(9) 0.074(5) Uani 0.50 1 d PU K 1
O58A O -0.1222(19) 0.1600(8) 0.9427(14) 0.033(6) Uani 0.25 1 d PU L 2
O58B O -0.144(2) 0.1648(9) 0.8971(14) 0.042(6) Uani 0.25 1 d PU M 3
O59 O 0.8937(11) 0.4302(6) 0.6467(8) 0.063(4) Uani 0.50 1 d PU . .
H59A H 0.9385 0.4300 0.6872 0.094 Uiso 0.50 1 d PR . .
H59B H 0.9230 0.4163 0.6127 0.094 Uiso 0.50 1 d PR . .
O60 O 0.6827(14) 0.1769(6) 0.7633(8) 0.064(4) Uani 0.50 1 d PU . .
H60A H 0.7027 0.1580 0.8002 0.095 Uiso 0.50 1 d PR . .
H60B H 0.6353 0.1622 0.7320 0.095 Uiso 0.50 1 d PR . .
O61 O 0.7435(11) 0.9972(6) 0.9334(8) 0.062(4) Uani 0.50 1 d PDU . .
H61A H 0.6944 1.0138 0.9502 0.075 Uiso 0.50 1 d PR . .
C61' C 0.7214(14) 0.9824(7) 0.8668(8) 0.049(5) Uani 0.50 1 d PDU . .
O62 O 0.3276(12) 0.8832(6) 0.9335(9) 0.067(5) Uani 0.50 1 d PDU . .
H62A H 0.2680 0.8928 0.9469 0.080 Uiso 0.50 1 d PR . .
C62' C 0.3996(17) 0.9160(7) 0.9208(13) 0.060(6) Uani 0.50 1 d PDU . .
O63 O 0.7262(13) 0.2568(6) 0.8541(8) 0.064(5) Uani 0.50 1 d PDU N 1
C63' C 0.6555(13) 0.2319(6) 0.8123(9) 0.042(5) Uani 0.50 1 d PDU N 1
O64 O 0.8274(12) 0.1912(5) 0.8209(9) 0.057(4) Uani 0.50 1 d PDU O 2
H64B H 0.8519 0.1910 0.7796 0.068 Uiso 0.50 1 d PR O 2
C64' C 0.7788(14) 0.2308(5) 0.8405(10) 0.042(5) Uani 0.50 1 d PDU O 2
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'
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
O14 Tb1 O26 77.5(2) 4_666 .
O14 Tb1 O29 73.95(19) 4_666 .
O26 Tb1 O29 73.4(2) . .
O14 Tb1 O2 140.79(18) 4_666 .
O26 Tb1 O2 99.95(19) . .
O29 Tb1 O2 68.03(18) . .
O14 Tb1 O27 94.8(2) 4_666 .
O26 Tb1 O27 70.1(2) . .
O29 Tb1 O27 143.4(2) . .
O2 Tb1 O27 121.47(19) . .
O14 Tb1 O28 82.2(2) 4_666 .
O26 Tb1 O28 144.8(2) . .
O29 Tb1 O28 73.5(2) . .
O2 Tb1 O28 78.30(19) . .
O27 Tb1 O28 140.75(19) . .
O14 Tb1 O6 124.37(18) 4_666 .
O26 Tb1 O6 143.05(19) . .
O29 Tb1 O6 137.21(19) . .
O2 Tb1 O6 80.89(17) . .
O27 Tb1 O6 78.04(18) . .
O28 Tb1 O6 71.96(18) . .
O14 Tb1 O7 73.15(18) 4_666 .
O26 Tb1 O7 126.8(2) . .
O29 Tb1 O7 135.0(2) . .
O2 Tb1 O7 130.42(18) . .
O27 Tb1 O7 69.3(2) . .
O28 Tb1 O7 72.4(2) . .
O6 Tb1 O7 52.51(17) . .
O14 Tb1 O3 151.03(19) 4_666 .
O26 Tb1 O3 74.2(2) . .
O29 Tb1 O3 103.5(2) . .
O2 Tb1 O3 52.63(16) . .
O27 Tb1 O3 69.66(18) . .
O28 Tb1 O3 125.45(19) . .
O6 Tb1 O3 77.59(16) . .
O7 Tb1 O3 120.02(17) . .
O14 Tb1 C1 154.42(19) 4_666 .
O26 Tb1 C1 84.5(2) . .
O29 Tb1 C1 83.6(2) . .
O2 Tb1 C1 26.54(18) . .
O27 Tb1 C1 95.9(2) . .
O28 Tb1 C1 103.4(2) . .
O6 Tb1 C1 80.64(18) . .
O7 Tb1 C1 132.42(18) . .
O3 Tb1 C1 26.35(18) . .
O14 Tb1 C8 98.7(2) 4_666 .
O26 Tb1 C8 141.0(2) . .
O29 Tb1 C8 143.6(2) . .
O2 Tb1 C8 106.04(19) . .
O27 Tb1 C8 71.59(19) . .
O28 Tb1 C8 70.2(2) . .
O6 Tb1 C8 26.39(19) . .
O7 Tb1 C8 26.1(2) . .
O3 Tb1 C8 99.16(19) . .
C1 Tb1 C8 106.7(2) . .
O36 Tb2 O34 139.4(2) . .
O36 Tb2 O22 77.4(3) . .
O34 Tb2 O22 122.46(19) . .
O36 Tb2 O35 70.7(3) . .
O34 Tb2 O35 75.9(2) . .
O22 Tb2 O35 85.2(2) . .
O36 Tb2 O33 74.6(3) . .
O34 Tb2 O33 76.5(2) . .
O22 Tb2 O33 150.9(2) . .
O35 Tb2 O33 78.2(2) . .
O36 Tb2 O31 68.3(2) . .
O34 Tb2 O31 144.1(2) . .
O22 Tb2 O31 79.1(2) . .
O35 Tb2 O31 138.4(2) . .
O33 Tb2 O31 97.7(2) . .
O36 Tb2 O21 119.8(3) . .
O34 Tb2 O21 73.0(2) . .
O22 Tb2 O21 135.6(2) . .
O35 Tb2 O21 138.1(2) . .
O33 Tb2 O21 67.82(19) . .
O31 Tb2 O21 72.1(2) . .
O36 Tb2 O20 139.1(2) . .
O34 Tb2 O20 80.62(19) . .
O22 Tb2 O20 86.7(2) . .
O35 Tb2 O20 145.7(2) . .
O33 Tb2 O20 120.05(18) . .
O31 Tb2 O20 71.75(17) . .
O21 Tb2 O20 52.58(17) . .
O36 Tb2 O23 120.2(3) . .
O34 Tb2 O23 69.81(18) . .
O22 Tb2 O23 52.72(17) . .
O35 Tb2 O23 73.9(2) . .
O33 Tb2 O23 140.4(2) . .
O31 Tb2 O23 121.8(2) . .
O21 Tb2 O23 118.90(19) . .
O20 Tb2 O23 74.71(17) . .
O36 Tb2 C36 98.4(3) . .
O34 Tb2 C36 96.0(2) . .
O22 Tb2 C36 26.4(2) . .
O35 Tb2 C36 77.1(2) . .
O33 Tb2 C36 155.3(2) . .
O31 Tb2 C36 101.7(2) . .
O21 Tb2 C36 133.1(2) . .
O20 Tb2 C36 80.96(19) . .
O23 Tb2 C36 26.35(19) . .
O36 Tb2 C35 134.2(3) . .
O34 Tb2 C35 75.4(2) . .
O22 Tb2 C35 111.5(2) . .
O35 Tb2 C35 151.3(2) . .
O33 Tb2 C35 93.9(2) . .
O31 Tb2 C35 69.60(19) . .
O21 Tb2 C35 26.25(19) . .
O20 Tb2 C35 26.33(18) . .
O23 Tb2 C35 97.16(19) . .
C36 Tb2 C35 107.1(2) . .
O36 Tb2 H33A 55.7(9) . .
O34 Tb2 H33A 97.0(5) . .
O22 Tb2 H33A 133.1(9) . .
O35 Tb2 H33A 81(2) . .
O33 Tb2 H33A 20.6(4) . .
O31 Tb2 H33A 82.6(15) . .
O21 Tb2 H33A 76.1(18) . .
O20 Tb2 H33A 127(2) . .
O23 Tb2 H33A 153.5(19) . .
C36 Tb2 H33A 150.6(17) . .
C35 Tb2 H33A 101.6(19) . .
O16 Cu1 N2 90.3(2) 1_655 .
O16 Cu1 O24 166.2(2) 1_655 2_556
N2 Cu1 O24 88.3(2) . 2_556
O16 Cu1 N1 91.2(2) 1_655 1_655
N2 Cu1 N1 178.4(2) . 1_655
O24 Cu1 N1 90.2(2) 2_556 1_655
O16 Cu1 O1 100.4(3) 1_655 .
N2 Cu1 O1 91.7(3) . .
O24 Cu1 O1 93.4(3) 2_556 .
N1 Cu1 O1 87.7(3) 1_655 .
N4 Cu2 N3 170.4(2) . .
N4 Cu2 O18 87.7(2) . .
N3 Cu2 O18 93.3(2) . .
N4 Cu2 O9 91.4(2) . .
N3 Cu2 O9 86.7(2) . .
O18 Cu2 O9 174.9(2) . .
N4 Cu2 O30 96.4(2) . .
N3 Cu2 O30 93.1(2) . .
O18 Cu2 O30 90.3(2) . .
O9 Cu2 O30 94.7(2) . .
O12 Cu3 O4 175.9(2) 1_455 2_446
O12 Cu3 N5 92.1(2) 1_455 .
O4 Cu3 N5 88.4(2) 2_446 .
O12 Cu3 N6 89.6(2) 1_455 1_455
O4 Cu3 N6 89.7(2) 2_446 1_455
N5 Cu3 N6 177.4(3) . 1_455
O12 Cu3 O32 90.3(2) 1_455 .
O4 Cu3 O32 93.7(2) 2_446 .
N5 Cu3 O32 91.1(3) . .
N6 Cu3 O32 90.8(3) 1_455 .
Cu1 O1 H1A 83.1 . .
Cu1 O1 H1B 111.8 . .
H1A O1 H1B 114.4 . .
C1 O2 Tb1 94.4(4) . .
C1 O3 Tb1 89.5(4) . .
C7 O4 Cu3 118.3(5) . 2_456
C8 O6 Tb1 92.8(4) . .
C8 O7 Tb1 92.7(4) . .
C14 O9 Cu2 112.4(4) . .
C20 O12 Cu3 113.6(5) . 1_655
C28 O14 Tb1 140.6(5) . 4_565
C27 O16 Cu1 119.9(5) . 1_455
C29 O18 Cu2 108.9(4) . .
C35 O20 Tb2 91.8(4) . .
C35 O21 Tb2 93.8(4) . .
C36 O22 Tb2 95.7(4) . .
C36 O23 Tb2 89.9(5) . .
C42 O24 Cu1 121.7(5) . 2_546
Tb1 O26 H26A 118(6) . .
Tb1 O26 H26B 114(6) . .
H26A O26 H26B 117(2) . .
Tb1 O27 H27A 113(6) . .
Tb1 O27 H27B 119(6) . .
H27A O27 H27B 116(2) . .
Tb1 O28 H28A 123(6) . .
Tb1 O28 H28B 122(6) . .
H28A O28 H28B 114(7) . .
Cu2 O30 H30A 110(5) . .
Cu2 O30 H30B 131(5) . .
H30A O30 H30B 116(2) . .
Tb2 O31 H31B 121(7) . .
Cu3 O32 H32A 97(7) . .
Cu3 O32 H32B 103(8) . .
H32A O32 H32B 117.5(19) . .
Tb2 O33 H33A 75(7) . .
Tb2 O33 H33B 112(7) . .
H33A O33 H33B 117(2) . .
Tb2 O34 H34A 127(5) . .
Tb2 O34 H34B 116(5) . .
H34A O34 H34B 116(2) . .
Tb2 O35 H35A 117(5) . .
Tb2 O35 H35B 126(5) . .
H35A O35 H35B 118(2) . .
Tb2 O36 H36A 98(8) . .
Tb2 O36 H36B 138(8) . .
H36A O36 H36B 117(2) . .
C5 N1 C6 117.9(6) . .
C5 N1 Cu1 124.7(5) . 1_455
C6 N1 Cu1 117.4(5) . 1_455
C11 N2 C10 118.4(6) . .
C11 N2 Cu1 124.2(5) . .
C10 N2 Cu1 117.1(5) . .
C15 N3 C19 118.3(6) . .
C15 N3 Cu2 122.7(5) . .
C19 N3 Cu2 118.4(5) . .
C26 N4 C22 118.0(6) . .
C26 N4 Cu2 120.0(5) . .
C22 N4 Cu2 121.6(5) . .
C33 N5 C32 118.5(6) . .
C33 N5 Cu3 116.0(5) . .
C32 N5 Cu3 125.4(5) . .
C38 N6 C39 117.3(6) . .
C38 N6 Cu3 118.9(5) . 1_655
C39 N6 Cu3 123.7(5) . 1_655
O3 C1 O2 122.3(7) . .
O3 C1 C2 119.3(6) . .
O2 C1 C2 118.4(6) . .
O3 C1 Tb1 64.2(4) . .
O2 C1 Tb1 59.1(4) . .
C2 C1 Tb1 169.6(5) . .
C3 C2 C6 118.1(6) . .
C3 C2 C1 124.1(6) . .
C6 C2 C1 117.8(6) . .
C4 C3 C2 118.2(7) . .
C4 C3 C7 118.5(6) . .
C2 C3 C7 123.3(7) . .
C5 C4 C3 120.4(7) . .
C5 C4 H4 119.8 . .
C3 C4 H4 119.8 . .
N1 C5 C4 122.2(7) . .
N1 C5 H5 118.9 . .
C4 C5 H5 118.9 . .
N1 C6 C2 123.2(6) . .
N1 C6 H6 118.4 . .
C2 C6 H6 118.4 . .
O5 C7 O4 124.6(7) . .
O5 C7 C3 120.0(7) . .
O4 C7 C3 115.3(6) . .
O7 C8 O6 121.9(7) . .
O7 C8 C9 119.3(6) . .
O6 C8 C9 118.6(6) . .
O7 C8 Tb1 61.1(4) . .
O6 C8 Tb1 60.8(4) . .
C9 C8 Tb1 175.5(5) . .
C10 C9 C13 119.2(7) . .
C10 C9 C8 117.8(6) . .
C13 C9 C8 123.0(6) . .
N2 C10 C9 122.3(7) . .
N2 C10 H10 118.9 . .
C9 C10 H10 118.9 . .
N2 C11 C12 122.7(7) . .
N2 C11 H11 118.7 . .
C12 C11 H11 118.7 . .
C11 C12 C13 118.9(7) . .
C11 C12 H12 120.5 . .
C13 C12 H12 120.5 . .
C9 C13 C12 118.5(6) . .
C9 C13 C14 120.3(6) . .
C12 C13 C14 121.0(6) . .
O8 C14 O9 124.8(6) . .
O8 C14 C13 117.9(7) . .
O9 C14 C13 117.2(6) . .
N3 C15 C16 122.3(7) . .
N3 C15 H15 118.9 . .
C16 C15 H15 118.9 . .
C15 C16 C17 120.1(7) . .
C15 C16 H16 120.0 . .
C17 C16 H16 120.0 . .
C16 C17 C18 117.5(7) . .
C16 C17 C20 119.3(7) . .
C18 C17 C20 123.1(7) . .
C19 C18 C17 118.9(6) . .
C19 C18 C21 118.2(6) . .
C17 C18 C21 122.7(6) . .
N3 C19 C18 122.9(7) . .
N3 C19 H19 118.5 . .
C18 C19 H19 118.5 . .
O13 C20 O12 124.2(7) . .
O13 C20 C17 120.6(7) . .
O12 C20 C17 115.1(7) . .
O11 C21 O10 125.5(7) . .
O11 C21 C18 116.5(6) . .
O10 C21 C18 117.8(6) . .
N4 C22 C23 123.3(7) . .
N4 C22 H22 118.4 . .
C23 C22 H22 118.4 . .
C22 C23 C24 118.8(7) . .
C22 C23 H23 120.6 . .
C24 C23 H23 120.6 . .
C25 C24 C23 118.3(6) . .
C25 C24 C27 123.5(6) . .
C23 C24 C27 118.0(6) . .
C26 C25 C24 119.2(6) . .
C26 C25 C28 117.9(6) . .
C24 C25 C28 122.9(6) . .
N4 C26 C25 122.5(6) . .
N4 C26 H26 118.7 . .
C25 C26 H26 118.7 . .
O17 C27 O16 126.2(7) . .
O17 C27 C24 116.3(7) . .
O16 C27 C24 117.2(6) . .
O15 C28 O14 125.9(6) . .
O15 C28 C25 117.7(6) . .
O14 C28 C25 116.3(6) . .
O19 C29 O18 125.6(7) . .
O19 C29 C30 116.5(6) . .
O18 C29 C30 117.8(6) . .
C31 C30 C34 117.5(6) . .
C31 C30 C29 122.8(6) . .
C34 C30 C29 119.3(6) . .
C32 C31 C30 120.0(7) . .
C32 C31 H31 120.0 . .
C30 C31 H31 120.0 . .
N5 C32 C31 122.0(7) . .
N5 C32 H32 119.0 . .
C31 C32 H32 119.0 . .
N5 C33 C34 122.9(6) . .
N5 C33 H33 118.5 . .
C34 C33 H33 118.5 . .
C33 C34 C30 119.1(6) . .
C33 C34 C35 117.9(6) . .
C30 C34 C35 123.0(6) . .
O21 C35 O20 121.8(7) . .
O21 C35 C34 118.8(6) . .
O20 C35 C34 119.2(6) . .
O21 C35 Tb2 59.9(4) . .
O20 C35 Tb2 61.9(4) . .
C34 C35 Tb2 176.5(5) . .
O23 C36 O22 121.4(7) . .
O23 C36 C37 120.3(7) . .
O22 C36 C37 118.3(6) . .
O23 C36 Tb2 63.8(4) . .
O22 C36 Tb2 57.9(4) . .
C37 C36 Tb2 174.6(6) . .
C38 C37 C41 118.7(7) . .
C38 C37 C36 118.1(7) . .
C41 C37 C36 123.1(7) . .
N6 C38 C37 123.6(7) . .
N6 C38 H38 118.2 . .
C37 C38 H38 118.2 . .
N6 C39 C40 122.4(7) . .
N6 C39 H39 118.8 . .
C40 C39 H39 118.8 . .
C39 C40 C41 120.3(7) . .
C39 C40 H40 119.9 . .
C41 C40 H40 119.9 . .
C40 C41 C37 117.7(7) . .
C40 C41 C42 119.5(7) . .
C37 C41 C42 122.8(7) . .
O25 C42 O24 125.2(7) . .
O25 C42 C41 118.1(7) . .
O24 C42 C41 116.4(7) . .
H37D O37 H37C 109.5 . .
H38D O38 H38A 109.5 . .
H39A O39 H39C 109.5 . .
H40B O40 H40C 109.5 . .
H41B O41 H41C 109.5 . .
H43D O43 H43B 109.4 . .
C45' O45 H45B 114.2 . .
H46A O46 H46B 116.8 . .
H46A O46 H46C 64.9 . .
H46B O46 H46C 175.0 . .
H46A O46 H46D 167.8 . .
H46B O46 H46D 74.2 . .
H46C O46 H46D 103.6 . .
H46C O46' H46D 109.5 . .
H47A O47 H47B 109.4 . .
H53D O53 H53A 109.5 . .
C54' O54 H54A 113.5 . .
H55B O55 H55C 109.5 . .
H49D O57 H57A 77.9 . .
H49D O57 H57C 74.4 . .
H57A O57 H57C 109.5 . .
H59A O59 H59B 109.5 . .
H60A O60 H60B 109.4 . .
C61' O61 H61A 116.7 . .
C62' O62 H62A 118.8 . .
C64' O64 H64B 118.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tb1 O14 2.334(5) 4_666
Tb1 O26 2.384(6) .
Tb1 O29 2.419(6) .
Tb1 O2 2.426(5) .
Tb1 O27 2.432(6) .
Tb1 O28 2.436(6) .
Tb1 O6 2.485(5) .
Tb1 O7 2.493(5) .
Tb1 O3 2.537(5) .
Tb1 C1 2.819(7) .
Tb1 C8 2.843(7) .
Tb2 O36 2.395(7) .
Tb2 O34 2.398(5) .
Tb2 O22 2.398(5) .
Tb2 O35 2.400(5) .
Tb2 O33 2.406(6) .
Tb2 O31 2.406(6) .
Tb2 O21 2.458(5) .
Tb2 O20 2.501(5) .
Tb2 O23 2.527(5) .
Tb2 C36 2.817(8) .
Tb2 C35 2.834(7) .
Tb2 H33A 2.33(11) .
Cu1 O16 1.987(5) 1_655
Cu1 N2 1.994(6) .
Cu1 O24 1.996(5) 2_556
Cu1 N1 2.007(6) 1_655
Cu1 O1 2.216(7) .
Cu2 N4 1.986(6) .
Cu2 N3 1.992(6) .
Cu2 O18 2.011(5) .
Cu2 O9 2.025(5) .
Cu2 O30 2.229(6) .
Cu3 O12 1.978(5) 1_455
Cu3 O4 1.986(5) 2_446
Cu3 N5 2.009(6) .
Cu3 N6 2.022(6) 1_455
Cu3 O32 2.285(7) .
O1 H1A 0.8650 .
O1 H1B 0.8470 .
O2 C1 1.263(9) .
O3 C1 1.251(9) .
O4 C7 1.266(9) .
O4 Cu3 1.986(5) 2_456
O5 C7 1.232(9) .
O6 C8 1.265(9) .
O7 C8 1.253(9) .
O8 C14 1.243(9) .
O9 C14 1.273(9) .
O10 C21 1.252(9) .
O11 C21 1.251(9) .
O12 C20 1.271(10) .
O12 Cu3 1.978(5) 1_655
O13 C20 1.228(10) .
O14 C28 1.258(9) .
O14 Tb1 2.334(5) 4_565
O15 C28 1.253(9) .
O16 C27 1.255(10) .
O16 Cu1 1.987(5) 1_455
O17 C27 1.246(10) .
O18 C29 1.259(9) .
O19 C29 1.249(9) .
O20 C35 1.258(9) .
O21 C35 1.256(9) .
O22 C36 1.260(10) .
O23 C36 1.250(9) .
O24 C42 1.265(9) .
O24 Cu1 1.996(5) 2_546
O25 C42 1.241(10) .
O26 H26A 0.848(10) .
O26 H26B 0.850(10) .
O27 H27A 0.852(10) .
O27 H27B 0.852(10) .
O28 H28A 0.850(11) .
O28 H28B 0.88(7) .
O30 H30A 0.853(10) .
O30 H30B 0.851(10) .
O31 H31B 0.849(10) .
O32 H32A 0.848(10) .
O32 H32B 0.849(10) .
O33 H33A 0.851(11) .
O33 H33B 0.849(10) .
O34 H34A 0.851(10) .
O34 H34B 0.851(10) .
O35 H35A 0.848(11) .
O35 H35B 0.849(10) .
O36 H36A 0.850(10) .
O36 H36B 0.849(10) .
N1 C5 1.348(9) .
N1 C6 1.351(9) .
N1 Cu1 2.007(6) 1_455
N2 C11 1.343(10) .
N2 C10 1.348(9) .
N3 C15 1.327(10) .
N3 C19 1.343(9) .
N4 C26 1.339(9) .
N4 C22 1.347(9) .
N5 C33 1.339(10) .
N5 C32 1.350(9) .
N6 C38 1.338(10) .
N6 C39 1.350(10) .
N6 Cu3 2.022(6) 1_655
C1 C2 1.502(10) .
C2 C3 1.398(10) .
C2 C6 1.409(10) .
C3 C4 1.390(11) .
C3 C7 1.503(10) .
C4 C5 1.388(10) .
C4 H4 0.9500 .
C5 H5 0.9500 .
C6 H6 0.9500 .
C8 C9 1.508(10) .
C9 C10 1.389(10) .
C9 C13 1.391(10) .
C10 H10 0.9500 .
C11 C12 1.389(10) .
C11 H11 0.9500 .
C12 C13 1.393(10) .
C12 H12 0.9500 .
C13 C14 1.511(10) .
C15 C16 1.384(11) .
C15 H15 0.9500 .
C16 C17 1.388(11) .
C16 H16 0.9500 .
C17 C18 1.392(10) .
C17 C20 1.505(10) .
C18 C19 1.383(10) .
C18 C21 1.514(10) .
C19 H19 0.9500 .
C22 C23 1.381(10) .
C22 H22 0.9500 .
C23 C24 1.395(10) .
C23 H23 0.9500 .
C24 C25 1.392(10) .
C24 C27 1.513(10) .
C25 C26 1.392(10) .
C25 C28 1.510(9) .
C26 H26 0.9500 .
C29 C30 1.505(10) .
C30 C31 1.395(10) .
C30 C34 1.403(10) .
C31 C32 1.388(10) .
C31 H31 0.9500 .
C32 H32 0.9500 .
C33 C34 1.389(10) .
C33 H33 0.9500 .
C34 C35 1.502(10) .
C36 C37 1.502(10) .
C37 C38 1.387(10) .
C37 C41 1.391(11) .
C38 H38 0.9500 .
C39 C40 1.377(11) .
C39 H39 0.9500 .
C40 C41 1.385(11) .
C40 H40 0.9500 .
C41 C42 1.513(10) .
O37 H37D 0.9600 .
O37 H37C 0.9601 .
O38 H38D 0.9602 .
O38 H38A 0.9598 .
O39 H39A 0.9600 .
O39 H39C 0.9600 .
O40 H40B 0.9601 .
O40 H40C 0.9602 .
O41 H41B 0.9599 .
O41 H41C 0.9601 .
O42 H42C 0.9600 .
O43 H43D 0.9601 .
O43 H43B 0.9603 .
O45 C45' 1.419(10) .
O45 H45B 0.9599 .
O46 H46A 0.9600 .
O46 H46B 0.9599 .
O46 H46C 0.7955 .
O46 H46D 1.1765 .
O46' H46C 0.9600 .
O46' H46D 0.9603 .
O47 H47A 0.9605 .
O47 H47B 0.9601 .
O49' H49D 0.9602 .
O50 C50' 1.421(10) .
O51 C51' 1.436(10) .
O53 H53D 0.9596 .
O53 H53A 0.9604 .
O54 C54' 1.476(10) .
O54 H54A 0.9607 .
O54' H54A 1.1472 .
O55 H55B 0.9597 .
O55 H55C 0.9601 .
O56 C56' 1.454(10) .
O57 H49D 1.2388 .
O57 H57A 0.9600 .
O57 H57C 0.9600 .
O59 H59A 0.9601 .
O59 H59B 0.9601 .
O60 H60A 0.9604 .
O60 H60B 0.9603 .
O61 C61' 1.428(10) .
O61 H61A 0.9601 .
O62 C62' 1.473(10) .
O62 H62A 0.9601 .
O63 C63' 1.426(10) .
O64 C64' 1.477(10) .
O64 H64B 0.9601 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O36 H36B O52 0.849(10) 2.49(13) 2.783(14) 101(10) 1_556
O35 H35B O33 0.849(10) 2.18(4) 2.991(9) 159(8) 3_557
O35 H35A O61 0.848(11) 2.16(7) 2.745(18) 126(7) 3_667
O34 H34B O61 0.851(10) 1.97(6) 2.710(16) 145(8) 1_445
O34 H34A O37 0.851(10) 1.92(2) 2.743(8) 164(7) 2_546
O33 H33B O51 0.849(10) 2.01(4) 2.808(13) 156(9) 1_455
O32 H32A O50 0.848(10) 2.71(10) 2.898(14) 94(7) 1_455
O30 H30B O54 0.851(10) 2.04(4) 2.853(14) 160(9) 4_565
O30 H30A O44 0.853(10) 2.07(4) 2.879(10) 159(9) 4_565
O28 H28A O64 0.850(11) 2.24(8) 2.852(18) 129(8) 1_455
O26 H26A O11 0.848(10) 1.81(3) 2.625(8) 161(8) 4_566
O27 H27B O44 0.852(10) 2.06(5) 2.786(10) 143(7) .
O27 H27A O38 0.852(10) 1.93(3) 2.762(8) 165(9) .
O26 H26B O38 0.850(10) 1.90(2) 2.731(9) 167(7) .
O36 H36A O22 0.850(10) 2.53(11) 2.997(11) 116(10) .
O36 H36A O53 0.850(10) 2.14(6) 2.885(18) 147(9) .
O31 H31B O19 0.849(10) 2.00(2) 2.835(7) 169(10) .
O28 H28B O8 0.88(7) 2.10(7) 2.957(8) 165(9) .
O1 H1B O46 0.85 2.34 2.933(13) 127.4 .
O1 H1B O46' 0.85 1.67 2.235(11) 121.5 .
O33 H33B O21 0.849(10) 2.34(10) 2.714(8) 107(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
O14 Tb1 O2 C1 137.7(4) 4_666
O26 Tb1 O2 C1 55.2(4) .
O29 Tb1 O2 C1 122.7(5) .
O27 Tb1 O2 C1 -17.4(5) .
O28 Tb1 O2 C1 -160.6(4) .
O6 Tb1 O2 C1 -87.3(4) .
O7 Tb1 O2 C1 -106.1(4) .
O3 Tb1 O2 C1 -6.0(4) .
C8 Tb1 O2 C1 -95.3(4) .
O14 Tb1 O3 C1 -123.3(5) 4_666
O26 Tb1 O3 C1 -110.2(4) .
O29 Tb1 O3 C1 -42.1(4) .
O2 Tb1 O3 C1 6.0(4) .
O27 Tb1 O3 C1 175.6(4) .
O28 Tb1 O3 C1 37.0(5) .
O6 Tb1 O3 C1 94.0(4) .
O7 Tb1 O3 C1 126.1(4) .
C8 Tb1 O3 C1 109.3(4) .
O14 Tb1 O6 C8 -15.1(5) 4_666
O26 Tb1 O6 C8 103.2(5) .
O29 Tb1 O6 C8 -119.3(4) .
O2 Tb1 O6 C8 -162.3(4) .
O27 Tb1 O6 C8 72.6(4) .
O28 Tb1 O6 C8 -81.8(4) .
O7 Tb1 O6 C8 -0.4(4) .
O3 Tb1 O6 C8 144.1(4) .
C1 Tb1 O6 C8 170.8(4) .
O14 Tb1 O7 C8 167.8(5) 4_666
O26 Tb1 O7 C8 -132.7(4) .
O29 Tb1 O7 C8 123.2(4) .
O2 Tb1 O7 C8 24.2(5) .
O27 Tb1 O7 C8 -90.2(5) .
O28 Tb1 O7 C8 80.8(5) .
O6 Tb1 O7 C8 0.4(4) .
O3 Tb1 O7 C8 -40.5(5) .
C1 Tb1 O7 C8 -11.4(6) .
N4 Cu2 O9 C14 97.5(5) .
N3 Cu2 O9 C14 -73.1(5) .
O18 Cu2 O9 C14 18(2) .
O30 Cu2 O9 C14 -165.9(5) .
N4 Cu2 O18 C29 -73.8(5) .
N3 Cu2 O18 C29 96.6(5) .
O9 Cu2 O18 C29 6(2) .
O30 Cu2 O18 C29 -170.2(4) .
O36 Tb2 O20 C35 -93.8(5) .
O34 Tb2 O20 C35 76.0(4) .
O22 Tb2 O20 C35 -160.3(4) .
O35 Tb2 O20 C35 123.1(4) .
O33 Tb2 O20 C35 7.7(5) .
O31 Tb2 O20 C35 -80.7(4) .
O21 Tb2 O20 C35 0.4(4) .
O23 Tb2 O20 C35 147.5(4) .
C36 Tb2 O20 C35 173.7(4) .
O36 Tb2 O21 C35 130.8(4) .
O34 Tb2 O21 C35 -91.5(5) .
O22 Tb2 O21 C35 27.8(6) .
O35 Tb2 O21 C35 -135.2(4) .
O33 Tb2 O21 C35 -173.5(5) .
O31 Tb2 O21 C35 80.0(4) .
O20 Tb2 O21 C35 -0.4(4) .
O23 Tb2 O21 C35 -37.1(5) .
C36 Tb2 O21 C35 -9.4(6) .
O36 Tb2 O22 C36 141.8(5) .
O34 Tb2 O22 C36 0.6(6) .
O35 Tb2 O22 C36 70.5(5) .
O33 Tb2 O22 C36 125.5(5) .
O31 Tb2 O22 C36 -148.2(5) .
O21 Tb2 O22 C36 -98.2(5) .
O20 Tb2 O22 C36 -76.2(5) .
O23 Tb2 O22 C36 -2.9(4) .
C35 Tb2 O22 C36 -85.4(5) .
O36 Tb2 O23 C36 -37.7(5) .
O34 Tb2 O23 C36 -173.9(5) .
O22 Tb2 O23 C36 3.0(4) .
O35 Tb2 O23 C36 -93.3(5) .
O33 Tb2 O23 C36 -140.4(5) .
O31 Tb2 O23 C36 44.2(5) .
O21 Tb2 O23 C36 130.2(4) .
O20 Tb2 O23 C36 100.7(5) .
C35 Tb2 O23 C36 114.6(5) .
O16 Cu1 N2 C11 -43.9(6) 1_655
O24 Cu1 N2 C11 122.4(6) 2_556
N1 Cu1 N2 C11 146(9) 1_655
O1 Cu1 N2 C11 -144.3(6) .
O16 Cu1 N2 C10 143.0(5) 1_655
O24 Cu1 N2 C10 -50.8(5) 2_556
N1 Cu1 N2 C10 -27(10) 1_655
O1 Cu1 N2 C10 42.5(6) .
N4 Cu2 N3 C15 42.4(17) .
O18 Cu2 N3 C15 -53.2(6) .
O9 Cu2 N3 C15 121.7(6) .
O30 Cu2 N3 C15 -143.8(6) .
N4 Cu2 N3 C19 -128.4(14) .
O18 Cu2 N3 C19 135.9(5) .
O9 Cu2 N3 C19 -49.2(5) .
O30 Cu2 N3 C19 45.4(5) .
N3 Cu2 N4 C26 -147.0(13) .
O18 Cu2 N4 C26 -50.9(5) .
O9 Cu2 N4 C26 134.1(5) .
O30 Cu2 N4 C26 39.2(6) .
N3 Cu2 N4 C22 24.5(17) .
O18 Cu2 N4 C22 120.6(6) .
O9 Cu2 N4 C22 -54.4(6) .
O30 Cu2 N4 C22 -149.3(6) .
O12 Cu3 N5 C33 134.4(5) 1_455
O4 Cu3 N5 C33 -49.7(5) 2_446
N6 Cu3 N5 C33 -92(6) 1_455
O32 Cu3 N5 C33 44.0(5) .
O12 Cu3 N5 C32 -49.8(6) 1_455
O4 Cu3 N5 C32 126.1(6) 2_446
N6 Cu3 N5 C32 84(6) 1_455
O32 Cu3 N5 C32 -140.2(6) .
Tb1 O3 C1 O2 -10.9(7) .
Tb1 O3 C1 C2 168.9(5) .
Tb1 O2 C1 O3 11.5(7) .
Tb1 O2 C1 C2 -168.3(5) .
O14 Tb1 C1 O3 110.3(5) 4_666
O26 Tb1 C1 O3 65.1(4) .
O29 Tb1 C1 O3 139.0(4) .
O2 Tb1 C1 O3 -169.2(7) .
O27 Tb1 C1 O3 -4.1(4) .
O28 Tb1 C1 O3 -149.7(4) .
O6 Tb1 C1 O3 -80.9(4) .
O7 Tb1 C1 O3 -71.4(5) .
C8 Tb1 C1 O3 -76.6(4) .
O14 Tb1 C1 O2 -80.4(6) 4_666
O26 Tb1 C1 O2 -125.6(4) .
O29 Tb1 C1 O2 -51.7(4) .
O27 Tb1 C1 O2 165.1(4) .
O28 Tb1 C1 O2 19.5(4) .
O6 Tb1 C1 O2 88.3(4) .
O7 Tb1 C1 O2 97.8(4) .
O3 Tb1 C1 O2 169.2(7) .
C8 Tb1 C1 O2 92.6(4) .
O14 Tb1 C1 C2 -1(3) 4_666
O26 Tb1 C1 C2 -47(3) .
O29 Tb1 C1 C2 27(3) .
O2 Tb1 C1 C2 79(3) .
O27 Tb1 C1 C2 -116(3) .
O28 Tb1 C1 C2 99(3) .
O6 Tb1 C1 C2 167(3) .
O7 Tb1 C1 C2 177(3) .
O3 Tb1 C1 C2 -112(3) .
C8 Tb1 C1 C2 172(3) .
O3 C1 C2 C3 1.6(10) .
O2 C1 C2 C3 -178.6(6) .
Tb1 C1 C2 C3 108(3) .
O3 C1 C2 C6 -179.4(6) .
O2 C1 C2 C6 0.4(9) .
Tb1 C1 C2 C6 -73(3) .
C6 C2 C3 C4 -0.3(10) .
C1 C2 C3 C4 178.7(7) .
C6 C2 C3 C7 179.1(6) .
C1 C2 C3 C7 -1.9(11) .
C2 C3 C4 C5 -1.2(11) .
C7 C3 C4 C5 179.4(7) .
C6 N1 C5 C4 0.8(11) .
Cu1 N1 C5 C4 178.4(6) 1_455
C3 C4 C5 N1 1.0(12) .
C5 N1 C6 C2 -2.5(10) .
Cu1 N1 C6 C2 179.8(5) 1_455
C3 C2 C6 N1 2.2(10) .
C1 C2 C6 N1 -176.9(6) .
Cu3 O4 C7 O5 -12.8(10) 2_456
Cu3 O4 C7 C3 162.4(5) 2_456
C4 C3 C7 O5 94.3(9) .
C2 C3 C7 O5 -85.0(9) .
C4 C3 C7 O4 -81.1(9) .
C2 C3 C7 O4 99.5(8) .
Tb1 O7 C8 O6 -0.8(7) .
Tb1 O7 C8 C9 174.9(6) .
Tb1 O6 C8 O7 0.8(7) .
Tb1 O6 C8 C9 -175.0(6) .
O14 Tb1 C8 O7 -11.8(5) 4_666
O26 Tb1 C8 O7 69.1(6) .
O29 Tb1 C8 O7 -86.5(5) .
O2 Tb1 C8 O7 -161.1(4) .
O27 Tb1 C8 O7 80.4(5) .
O28 Tb1 C8 O7 -90.2(5) .
O6 Tb1 C8 O7 -179.2(7) .
O3 Tb1 C8 O7 145.3(4) .
C1 Tb1 C8 O7 171.2(4) .
O14 Tb1 C8 O6 167.4(4) 4_666
O26 Tb1 C8 O6 -111.7(5) .
O29 Tb1 C8 O6 92.7(5) .
O2 Tb1 C8 O6 18.2(4) .
O27 Tb1 C8 O6 -100.3(4) .
O28 Tb1 C8 O6 89.0(4) .
O7 Tb1 C8 O6 179.2(7) .
O3 Tb1 C8 O6 -35.5(4) .
C1 Tb1 C8 O6 -9.5(4) .
O14 Tb1 C8 C9 -109(7) 4_666
O26 Tb1 C8 C9 -28(7) .
O29 Tb1 C8 C9 176(6) .
O2 Tb1 C8 C9 102(7) .
O27 Tb1 C8 C9 -17(7) .
O28 Tb1 C8 C9 173(7) .
O6 Tb1 C8 C9 84(7) .
O7 Tb1 C8 C9 -97(7) .
O3 Tb1 C8 C9 48(7) .
C1 Tb1 C8 C9 74(7) .
O7 C8 C9 C10 -54.8(10) .
O6 C8 C9 C10 121.0(7) .
Tb1 C8 C9 C10 40(7) .
O7 C8 C9 C13 126.7(8) .
O6 C8 C9 C13 -57.4(10) .
Tb1 C8 C9 C13 -138(6) .
C11 N2 C10 C9 -2.0(11) .
Cu1 N2 C10 C9 171.6(5) .
C13 C9 C10 N2 3.1(11) .
C8 C9 C10 N2 -175.4(7) .
C10 N2 C11 C12 0.0(11) .
Cu1 N2 C11 C12 -173.1(6) .
N2 C11 C12 C13 0.9(12) .
C10 C9 C13 C12 -2.1(10) .
C8 C9 C13 C12 176.3(7) .
C10 C9 C13 C14 172.9(6) .
C8 C9 C13 C14 -8.7(10) .
C11 C12 C13 C9 0.2(11) .
C11 C12 C13 C14 -174.7(7) .
Cu2 O9 C14 O8 -13.9(9) .
Cu2 O9 C14 C13 164.3(5) .
C9 C13 C14 O8 -37.5(10) .
C12 C13 C14 O8 137.4(7) .
C9 C13 C14 O9 144.2(7) .
C12 C13 C14 O9 -40.9(10) .
C19 N3 C15 C16 0.7(12) .
Cu2 N3 C15 C16 -170.1(7) .
N3 C15 C16 C17 -0.4(14) .
C15 C16 C17 C18 -0.3(13) .
C15 C16 C17 C20 -177.1(8) .
C16 C17 C18 C19 0.8(11) .
C20 C17 C18 C19 177.4(7) .
C16 C17 C18 C21 177.1(8) .
C20 C17 C18 C21 -6.3(12) .
C15 N3 C19 C18 -0.3(11) .
Cu2 N3 C19 C18 171.0(5) .
C17 C18 C19 N3 -0.5(11) .
C21 C18 C19 N3 -176.9(7) .
Cu3 O12 C20 O13 -14.5(10) 1_655
Cu3 O12 C20 C17 162.3(5) 1_655
C16 C17 C20 O13 115.8(9) .
C18 C17 C20 O13 -60.8(11) .
C16 C17 C20 O12 -61.2(11) .
C18 C17 C20 O12 122.2(8) .
C19 C18 C21 O11 138.7(8) .
C17 C18 C21 O11 -37.6(11) .
C19 C18 C21 O10 -38.8(11) .
C17 C18 C21 O10 144.8(8) .
C26 N4 C22 C23 0.3(11) .
Cu2 N4 C22 C23 -171.4(6) .
N4 C22 C23 C24 0.0(12) .
C22 C23 C24 C25 -0.1(11) .
C22 C23 C24 C27 -174.9(7) .
C23 C24 C25 C26 -0.1(10) .
C27 C24 C25 C26 174.4(7) .
C23 C24 C25 C28 177.5(7) .
C27 C24 C25 C28 -8.1(11) .
C22 N4 C26 C25 -0.5(10) .
Cu2 N4 C26 C25 171.4(5) .
C24 C25 C26 N4 0.4(10) .
C28 C25 C26 N4 -177.3(6) .
Cu1 O16 C27 O17 -11.0(10) 1_455
Cu1 O16 C27 C24 163.0(5) 1_455
C25 C24 C27 O17 -69.8(10) .
C23 C24 C27 O17 104.6(8) .
C25 C24 C27 O16 115.6(8) .
C23 C24 C27 O16 -70.0(9) .
Tb1 O14 C28 O15 -27.6(13) 4_565
Tb1 O14 C28 C25 152.1(6) 4_565
C26 C25 C28 O15 155.6(7) .
C24 C25 C28 O15 -22.0(10) .
C26 C25 C28 O14 -24.1(10) .
C24 C25 C28 O14 158.3(7) .
Cu2 O18 C29 O19 -9.9(9) .
Cu2 O18 C29 C30 167.0(5) .
O19 C29 C30 C31 137.1(7) .
O18 C29 C30 C31 -40.1(10) .
O19 C29 C30 C34 -35.0(9) .
O18 C29 C30 C34 147.7(7) .
C34 C30 C31 C32 1.5(11) .
C29 C30 C31 C32 -170.8(7) .
C33 N5 C32 C31 0.0(11) .
Cu3 N5 C32 C31 -175.7(5) .
C30 C31 C32 N5 -0.1(11) .
C32 N5 C33 C34 -1.3(11) .
Cu3 N5 C33 C34 174.8(5) .
N5 C33 C34 C30 2.7(11) .
N5 C33 C34 C35 -176.7(6) .
C31 C30 C34 C33 -2.7(10) .
C29 C30 C34 C33 169.8(6) .
C31 C30 C34 C35 176.7(7) .
C29 C30 C34 C35 -10.7(10) .
Tb2 O21 C35 O20 0.7(7) .
Tb2 O21 C35 C34 176.2(5) .
Tb2 O20 C35 O21 -0.7(7) .
Tb2 O20 C35 C34 -176.2(5) .
C33 C34 C35 O21 -57.5(9) .
C30 C34 C35 O21 123.1(8) .
C33 C34 C35 O20 118.1(7) .
C30 C34 C35 O20 -61.3(9) .
C33 C34 C35 Tb2 11(9) .
C30 C34 C35 Tb2 -169(8) .
O36 Tb2 C35 O21 -66.3(6) .
O34 Tb2 C35 O21 80.9(4) .
O22 Tb2 C35 O21 -159.5(4) .
O35 Tb2 C35 O21 78.5(6) .
O33 Tb2 C35 O21 6.0(5) .
O31 Tb2 C35 O21 -90.8(5) .
O20 Tb2 C35 O21 179.4(7) .
O23 Tb2 C35 O21 147.9(4) .
C36 Tb2 C35 O21 172.9(4) .
O36 Tb2 C35 O20 114.4(5) .
O34 Tb2 C35 O20 -98.4(4) .
O22 Tb2 C35 O20 21.2(4) .
O35 Tb2 C35 O20 -100.9(5) .
O33 Tb2 C35 O20 -173.4(4) .
O31 Tb2 C35 O20 89.9(4) .
O21 Tb2 C35 O20 -179.4(7) .
O23 Tb2 C35 O20 -31.5(4) .
C36 Tb2 C35 O20 -6.5(4) .
O36 Tb2 C35 C34 -136(8) .
O34 Tb2 C35 C34 11(8) .
O22 Tb2 C35 C34 130(8) .
O35 Tb2 C35 C34 8(9) .
O33 Tb2 C35 C34 -64(8) .
O31 Tb2 C35 C34 -161(8) .
O21 Tb2 C35 C34 -70(8) .
O20 Tb2 C35 C34 109(8) .
O23 Tb2 C35 C34 78(8) .
C36 Tb2 C35 C34 103(8) .
Tb2 O23 C36 O22 -5.2(8) .
Tb2 O23 C36 C37 175.8(6) .
Tb2 O22 C36 O23 5.6(8) .
Tb2 O22 C36 C37 -175.5(6) .
O36 Tb2 C36 O23 147.7(5) .
O34 Tb2 C36 O23 5.8(5) .
O22 Tb2 C36 O23 -174.7(8) .
O35 Tb2 C36 O23 79.8(5) .
O33 Tb2 C36 O23 76.4(7) .
O31 Tb2 C36 O23 -142.8(4) .
O21 Tb2 C36 O23 -66.5(5) .
O20 Tb2 C36 O23 -73.7(4) .
C35 Tb2 C36 O23 -70.8(5) .
O36 Tb2 C36 O22 -37.6(5) .
O34 Tb2 C36 O22 -179.5(5) .
O35 Tb2 C36 O22 -105.5(5) .
O33 Tb2 C36 O22 -108.9(7) .
O31 Tb2 C36 O22 31.9(5) .
O21 Tb2 C36 O22 108.2(5) .
O20 Tb2 C36 O22 101.0(5) .
O23 Tb2 C36 O22 174.7(8) .
C35 Tb2 C36 O22 103.9(5) .
O36 Tb2 C36 C37 9(6) .
O34 Tb2 C36 C37 -133(5) .
O22 Tb2 C36 C37 47(5) .
O35 Tb2 C36 C37 -59(5) .
O33 Tb2 C36 C37 -62(6) .
O31 Tb2 C36 C37 79(5) .
O21 Tb2 C36 C37 155(5) .
O20 Tb2 C36 C37 148(6) .
O23 Tb2 C36 C37 -138(6) .
C35 Tb2 C36 C37 151(5) .
O23 C36 C37 C38 174.3(7) .
O22 C36 C37 C38 -4.7(11) .
Tb2 C36 C37 C38 -49(6) .
O23 C36 C37 C41 -4.1(12) .
O22 C36 C37 C41 177.0(7) .
Tb2 C36 C37 C41 132(5) .
C39 N6 C38 C37 -1.3(11) .
Cu3 N6 C38 C37 179.0(6) 1_655
C41 C37 C38 N6 2.4(12) .
C36 C37 C38 N6 -176.0(7) .
C38 N6 C39 C40 -0.1(12) .
Cu3 N6 C39 C40 179.6(6) 1_655
N6 C39 C40 C41 0.2(13) .
C39 C40 C41 C37 0.9(12) .
C39 C40 C41 C42 -175.1(8) .
C38 C37 C41 C40 -2.1(11) .
C36 C37 C41 C40 176.2(7) .
C38 C37 C41 C42 173.7(7) .
C36 C37 C41 C42 -7.9(12) .
Cu1 O24 C42 O25 -10.9(10) 2_546
Cu1 O24 C42 C41 163.5(5) 2_546
C40 C41 C42 O25 95.5(9) .
C37 C41 C42 O25 -80.3(10) .
C40 C41 C42 O24 -79.3(9) .
C37 C41 C42 O24 104.9(9) .
