#------------------------------------------------------------------------------
#$Date: 2017-01-09 05:23:25 +0200 (Mon, 09 Jan 2017) $
#$Revision: 190145 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/10/7041057.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_7041057
loop_
_publ_author_name
'Dhers, Sébastien'
'Feltham, Humphrey L. C.'
'Rouzières, Mathieu'
'Clérac, Rodolphe'
'Brooker, Sally'
_publ_section_title
;
 Macrocyclic {3d-4f} SMMs as building blocks for 1D-polymers: selective
 bridging of 4f ions by use of an O-donor ligand.
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              18089
_journal_page_last               18093
_journal_paper_doi               10.1039/c6dt03734h
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C153 H144 Cu12 N28 O67 Tb4'
_chemical_formula_weight         4845.11
_chemical_name_systematic        'Compound 2'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-09-06 deposited with the CCDC.
2016-10-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.6920(10)
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   13.28540(10)
_cell_length_b                   22.9612(2)
_cell_length_c                   13.53520(10)
_cell_measurement_reflns_used    8565
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.3690
_cell_measurement_theta_min      3.8190
_cell_volume                     4108.54(6)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Agilent SuperNova'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_av_unetI/netI     0.0333
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            42932
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.751
_diffrn_reflns_theta_min         3.343
_exptl_absorpt_coefficient_mu    10.795
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.32715
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   scale3
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.958
_exptl_crystal_description       Block
_exptl_crystal_F_000             2402
_exptl_crystal_preparation       ', Magnetic properties'
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.050
_exptl_transmission_factor_max   0.2214
_exptl_transmission_factor_min   0.6144
_refine_diff_density_max         1.673
_refine_diff_density_min         -1.388
_refine_diff_density_rms         0.168
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.163
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     604
_refine_ls_number_reflns         8565
_refine_ls_number_restraints     29
_refine_ls_restrained_S_all      1.168
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0585
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0533P)²+67.5894P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1885
_refine_ls_wR_factor_ref         0.1914
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7884
_reflns_number_total             8565
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6dt03734h2.cif
_cod_data_source_block           Compound_2
_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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7041057--7041058.cif.
;
_cod_database_code               7041057
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.221
_shelx_estimated_absorpt_t_max   0.614
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.76502(4) 0.09079(2) 0.72548(3) 0.02082(14) Uani 1 1 d . . . . .
Cu1 Cu 0.59846(10) 0.17689(6) 0.56353(10) 0.0336(3) Uani 1 1 d . . . . .
Cu2 Cu 0.91735(12) 0.16189(7) 0.92075(10) 0.0391(4) Uani 1 1 d . . . . .
Cu3 Cu 0.82634(10) -0.05386(5) 0.65346(10) 0.0312(3) Uani 1 1 d . . . . .
N1 N 0.5783(7) 0.2591(4) 0.5363(7) 0.045(2) Uani 1 1 d . . . . .
C1 C 0.6084(8) 0.2993(5) 0.5969(10) 0.049(3) Uani 1 1 d . . . . .
H1 H 0.5899 0.3381 0.5789 0.059 Uiso 1 1 calc R U . . .
C2 C 0.6677(8) 0.2909(4) 0.6898(10) 0.047(3) Uani 1 1 d . . . . .
C3 C 0.7092(7) 0.2359(4) 0.7219(8) 0.036(2) Uani 1 1 d . . . . .
O1 O 0.7006(5) 0.1877(3) 0.6691(5) 0.0323(13) Uani 1 1 d . . . . .
C4 C 0.7660(7) 0.2293(4) 0.8151(8) 0.037(2) Uani 1 1 d . . . . .
O2 O 0.7967(5) 0.1751(3) 0.8367(5) 0.0352(14) Uani 1 1 d . . . . .
C5 C 0.7846(8) 0.2781(5) 0.8779(9) 0.047(3) Uani 1 1 d . . . . .
C6 C 0.7422(9) 0.3327(5) 0.8427(11) 0.059(4) Uani 1 1 d . . . . .
H6 H 0.7535 0.3662 0.8837 0.071 Uiso 1 1 calc R U . . .
C7 C 0.6871(9) 0.3387(5) 0.7541(11) 0.055(3) Uani 1 1 d . . . . .
H7 H 0.6609 0.3759 0.7346 0.066 Uiso 1 1 calc R U . . .
C8 C 0.8436(10) 0.2753(5) 0.9726(9) 0.052(3) Uani 1 1 d . . . . .
H8 H 0.8411 0.3072 1.0171 0.062 Uiso 1 1 calc R U . . .
N2 N 0.9002(8) 0.2309(5) 0.9998(6) 0.054(3) Uani 1 1 d . . . . .
C9 C 0.9618(13) 0.2270(7) 1.0964(9) 0.073(5) Uani 1 1 d . . . . .
H9A H 0.9231 0.2072 1.1455 0.088 Uiso 1 1 calc R U . . .
H9B H 0.9798 0.2666 1.1215 0.088 Uiso 1 1 calc R U . . .
C10 C 1.0560(12) 0.1932(7) 1.0826(8) 0.073(5) Uani 1 1 d . . . . .
H10A H 1.1061 0.2190 1.0551 0.087 Uiso 1 1 calc R U . . .
H10B H 1.0861 0.1782 1.1474 0.087 Uiso 1 1 calc R U . . .
N3 N 1.0303(8) 0.1436(5) 1.0131(6) 0.054(3) Uani 1 1 d . . . . .
C11 C 1.0829(10) 0.0981(7) 1.0112(9) 0.061(4) Uani 1 1 d . . . . .
H11 H 1.1393 0.0945 1.0598 0.073 Uiso 1 1 calc R U . . .
C12 C 1.0640(8) 0.0503(6) 0.9403(9) 0.053(3) Uani 1 1 d . . . . .
C13 C 0.9802(7) 0.0490(5) 0.8667(7) 0.038(2) Uani 1 1 d . . . . .
O3 O 0.9112(5) 0.0896(3) 0.8537(4) 0.0323(14) Uani 1 1 d . . . . .
C14 C 0.9642(7) 0.0008(4) 0.8008(7) 0.035(2) Uani 1 1 d . . . . .
O4 O 0.8820(4) 0.0059(2) 0.7377(4) 0.0270(12) Uani 1 1 d . . . . .
C15 C 1.0316(8) -0.0454(5) 0.8045(9) 0.047(3) Uani 1 1 d . . . . .
C16 C 1.1180(8) -0.0427(6) 0.8792(11) 0.064(4) Uani 1 1 d . . . . .
H16 H 1.1662 -0.0733 0.8833 0.077 Uiso 1 1 calc R U . . .
C17 C 1.1312(9) 0.0026(7) 0.9430(11) 0.067(4) Uani 1 1 d . . . . .
H17 H 1.1880 0.0023 0.9915 0.081 Uiso 1 1 calc R U . . .
C18 C 1.0207(8) -0.0943(5) 0.7404(10) 0.050(3) Uani 1 1 d . . . . .
H18 H 1.0751 -0.1213 0.7435 0.060 Uiso 1 1 calc R U . . .
N4 N 0.9438(7) -0.1049(3) 0.6788(7) 0.044(2) Uani 1 1 d . . . . .
C19 C 0.9389(10) -0.1545(4) 0.6103(9) 0.053(3) Uani 1 1 d . . . . .
H19A H 0.9668 -0.1897 0.6454 0.064 Uiso 1 1 calc R U . . .
H19B H 0.9799 -0.1463 0.5547 0.064 Uiso 1 1 calc R U . . .
C20 C 0.8285(11) -0.1652(4) 0.5700(10) 0.060(4) Uani 1 1 d . . . . .
H20A H 0.8259 -0.1869 0.5066 0.072 Uiso 1 1 calc R U . . .
H20B H 0.7944 -0.1889 0.6179 0.072 Uiso 1 1 calc R U . . .
N5 N 0.7760(8) -0.1086(3) 0.5540(7) 0.044(2) Uani 1 1 d . . . . .
C21 C 0.7114(9) -0.0972(4) 0.4810(8) 0.046(3) Uani 1 1 d . . . . .
H21 H 0.6956 -0.1273 0.4340 0.055 Uiso 1 1 calc R U . . .
C22 C 0.6595(7) -0.0418(4) 0.4633(6) 0.035(2) Uani 1 1 d . . . . .
C23 C 0.6703(7) 0.0041(4) 0.5318(6) 0.0292(18) Uani 1 1 d . . . . .
O5 O 0.7252(4) 0.0039(2) 0.6192(4) 0.0270(12) Uani 1 1 d . . . . .
O6 O 0.6401(4) 0.0984(3) 0.5784(4) 0.0271(12) Uani 1 1 d . . . . .
C24 C 0.6198(6) 0.0581(4) 0.5090(6) 0.0293(18) Uani 1 1 d . . . . .
C25 C 0.5564(7) 0.0649(5) 0.4213(7) 0.037(2) Uani 1 1 d . . . . .
C26 C 0.5466(8) 0.0168(6) 0.3540(7) 0.046(3) Uani 1 1 d . . . . .
H26 H 0.5043 0.0205 0.2935 0.055 Uiso 1 1 calc R U . . .
C27 C 0.5962(9) -0.0339(5) 0.3745(7) 0.047(3) Uani 1 1 d . . . . .
H27 H 0.5881 -0.0649 0.3279 0.056 Uiso 1 1 calc R U . . .
C28 C 0.5018(7) 0.1167(5) 0.3942(7) 0.043(2) Uani 1 1 d . . . . .
H28 H 0.4575 0.1163 0.3346 0.051 Uiso 1 1 calc R U . . .
N6 N 0.5085(6) 0.1635(4) 0.4445(7) 0.046(2) Uani 1 1 d . . . . .
C29 C 0.4525(9) 0.2171(6) 0.4154(10) 0.061(3) Uani 1 1 d . . . . .
H29A H 0.3915 0.2200 0.4516 0.073 Uiso 1 1 calc R U . . .
H29B H 0.4307 0.2164 0.3433 0.073 Uiso 1 1 calc R U . . .
C30 C 0.5208(9) 0.2686(6) 0.4401(10) 0.062(4) Uani 1 1 d . . . . .
H30A H 0.5676 0.2735 0.3883 0.074 Uiso 1 1 calc R U . . .
H30B H 0.4797 0.3045 0.4423 0.074 Uiso 1 1 calc R U . . .
O10 O 0.7332(7) -0.0899(3) 0.7816(6) 0.057(2) Uani 1 1 d . . . . .
H10X H 0.6962 -0.1193 0.7626 0.069 Uiso 1 1 d . U . . .
H10Y H 0.6946 -0.0638 0.8034 0.069 Uiso 1 1 d . U . . .
O11 O 1.0256(5) 0.2051(3) 0.8117(5) 0.0381(15) Uani 1 1 d . . . . .
H11X H 1.0412 0.1799 0.7691 0.046 Uiso 1 1 d . U . . .
H11Y H 0.9948 0.2334 0.7801 0.046 Uiso 1 1 d . U . . .
O12 O 0.4816(6) 0.1733(4) 0.6843(6) 0.053(2) Uani 1 1 d . . . . .
H12X H 0.4527 0.2062 0.6917 0.063 Uiso 1 1 d . U . . .
H12Y H 0.5089 0.1621 0.7412 0.063 Uiso 1 1 d . U . . .
O40 O 0.8848(4) 0.1191(2) 0.6281(4) 0.0269(12) Uani 1 1 d . . . . .
O41 O 1.0513(5) 0.1266(3) 0.6601(5) 0.0418(16) Uani 1 1 d . . . . .
C40 C 0.9754(7) 0.1022(4) 0.6216(6) 0.0271(17) Uani 1 1 d . . . . .
C41 C 0.9881(6) 0.0490(4) 0.5583(6) 0.0245(16) Uani 1 1 d . . . . .
C42 C 0.9108(6) 0.0318(4) 0.4861(6) 0.0258(16) Uani 1 1 d . . . . .
H42 H 0.8501 0.0538 0.4767 0.031 Uiso 1 1 calc R U . . .
C43 C 0.9226(6) -0.0167(4) 0.4289(6) 0.0277(17) Uani 1 1 d . . . . .
H43 H 0.8697 -0.0283 0.3804 0.033 Uiso 1 1 calc R U . . .
O50 O 0.6022(5) 0.0964(3) 0.8120(5) 0.0303(13) Uani 1 1 d . . . . .
O51 O 0.7053(5) 0.0230(3) 0.8421(4) 0.0307(13) Uani 1 1 d . . . . .
C50 C 0.6253(6) 0.0496(4) 0.8570(6) 0.0250(16) Uani 1 1 d . . . . .
C51 C 0.5593(6) 0.0239(4) 0.9306(5) 0.0226(15) Uani 1 1 d . . . . .
C52 C 0.5865(7) -0.0283(4) 0.9781(7) 0.0330(19) Uani 1 1 d . . . . .
H52 H 0.6460 -0.0480 0.9632 0.040 Uiso 1 1 calc R U . . .
C53 C 0.5272(7) -0.0520(4) 1.0473(7) 0.0319(19) Uani 1 1 d . . . . .
H53 H 0.5465 -0.0876 1.0794 0.038 Uiso 1 1 calc R U . . .
N60 N 1.3398(10) 0.2053(7) 1.1139(11) 0.090(4) Uani 1 1 d D U . . .
O60 O 1.3218(13) 0.1670(6) 1.0555(13) 0.126(5) Uani 1 1 d D U . . .
O61 O 1.3072(14) 0.2561(7) 1.1060(17) 0.167(7) Uani 1 1 d D U . . .
O62 O 1.3941(15) 0.1894(11) 1.1859(14) 0.190(8) Uani 1 1 d D U . . .
O70A O 1.2319(9) 0.1976(6) 0.8704(10) 0.036(3) Uani 0.5 1 d . . P A 1
H70X H 1.2495 0.1875 0.9306 0.044 Uiso 0.5 1 d . U P B 1
H70Y H 1.1672 0.1983 0.8625 0.044 Uiso 0.5 1 d . U P C 1
C70B C 1.258(3) 0.1485(12) 0.813(3) 0.028(7) Uiso 0.25 1 d D . P D 2
H70A H 1.2611 0.1504 0.8854 0.034 Uiso 0.25 1 calc R U P D 2
H70B H 1.2048 0.1742 0.7834 0.034 Uiso 0.25 1 calc R U P D 2
H70C H 1.3236 0.1609 0.7918 0.034 Uiso 0.25 1 calc R U P D 2
O70B O 1.238(2) 0.0906(12) 0.781(2) 0.053(8) Uiso 0.25 1 d D . P D 2
H70Z H 1.1819 0.0901 0.7411 0.064 Uiso 0.25 1 d . U P E 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -9.1472 9.1891 '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
O40 Tb1 O51 149.9(2) . .
O40 Tb1 O2 92.5(2) . .
O51 Tb1 O2 98.9(2) . .
O40 Tb1 O6 88.0(2) . .
O51 Tb1 O6 109.6(2) . .
O2 Tb1 O6 119.8(2) . .
O40 Tb1 O3 82.1(2) . .
O51 Tb1 O3 79.6(2) . .
O2 Tb1 O3 60.3(2) . .
O6 Tb1 O3 170.1(2) . .
O40 Tb1 O1 78.7(2) . .
O51 Tb1 O1 131.0(2) . .
O2 Tb1 O1 61.0(2) . .
O6 Tb1 O1 60.3(2) . .
O3 Tb1 O1 116.7(2) . .
O40 Tb1 O5 90.8(2) . .
O51 Tb1 O5 78.2(2) . .
O2 Tb1 O5 176.7(2) . .
O6 Tb1 O5 60.15(19) . .
O3 Tb1 O5 120.3(2) . .
O1 Tb1 O5 119.7(2) . .
O40 Tb1 O4 78.02(19) . .
O51 Tb1 O4 72.21(19) . .
O2 Tb1 O4 120.5(2) . .
O6 Tb1 O4 118.34(19) . .
O3 Tb1 O4 60.2(2) . .
O1 Tb1 O4 156.7(2) . .
O5 Tb1 O4 60.38(19) . .
O40 Tb1 O50 157.96(19) . .
O51 Tb1 O50 52.04(19) . .
O2 Tb1 O50 77.4(2) . .
O6 Tb1 O50 80.4(2) . .
O3 Tb1 O50 108.7(2) . .
O1 Tb1 O50 79.3(2) . .
O5 Tb1 O50 99.43(19) . .
O4 Tb1 O50 124.00(18) . .
O40 Tb1 C50 175.6(2) . .
O51 Tb1 C50 25.9(2) . .
O2 Tb1 C50 87.8(2) . .
O6 Tb1 C50 95.7(2) . .
O3 Tb1 C50 94.2(2) . .
O1 Tb1 C50 105.2(2) . .
O5 Tb1 C50 88.9(2) . .
O4 Tb1 C50 98.0(2) . .
O50 Tb1 C50 26.1(2) . .
O1 Cu1 O6 82.2(2) . .
O1 Cu1 N6 172.3(3) . .
O6 Cu1 N6 95.0(3) . .
O1 Cu1 N1 95.3(4) . .
O6 Cu1 N1 169.5(3) . .
N6 Cu1 N1 86.2(4) . .
O1 Cu1 O12 87.3(3) . .
O6 Cu1 O12 95.6(3) . .
N6 Cu1 O12 100.2(3) . .
N1 Cu1 O12 94.5(3) . .
O3 Cu2 O2 81.8(3) . .
O3 Cu2 N3 96.7(4) . .
O2 Cu2 N3 174.1(3) . .
O3 Cu2 N2 168.9(3) . .
O2 Cu2 N2 93.5(4) . .
N3 Cu2 N2 86.9(5) . .
O3 Cu2 O11 93.9(3) . .
O2 Cu2 O11 95.1(3) . .
N3 Cu2 O11 90.8(3) . .
N2 Cu2 O11 96.5(3) . .
O4 Cu3 O5 82.3(2) . .
O4 Cu3 N5 172.4(3) . .
O5 Cu3 N5 95.5(3) . .
O4 Cu3 N4 94.1(4) . .
O5 Cu3 N4 171.2(3) . .
N5 Cu3 N4 87.0(4) . .
O4 Cu3 O10 90.8(3) . .
O5 Cu3 O10 90.8(3) . .
N5 Cu3 O10 96.5(3) . .
N4 Cu3 O10 97.3(3) . .
C1 N1 C30 124.8(10) . .
C1 N1 Cu1 123.7(8) . .
C30 N1 Cu1 111.4(8) . .
N1 C1 C2 125.5(9) . .
C7 C2 C1 119.3(10) . .
C7 C2 C3 117.3(11) . .
C1 C2 C3 123.3(10) . .
O1 C3 C4 113.8(8) . .
O1 C3 C2 124.6(10) . .
C4 C3 C2 121.5(9) . .
C3 O1 Cu1 122.6(6) . .
C3 O1 Tb1 125.4(6) . .
Cu1 O1 Tb1 108.4(3) . .
O2 C4 C3 114.8(8) . .
O2 C4 C5 125.3(10) . .
C3 C4 C5 119.9(10) . .
C4 O2 Cu2 120.1(6) . .
C4 O2 Tb1 124.8(6) . .
Cu2 O2 Tb1 108.9(3) . .
C4 C5 C8 123.3(11) . .
C4 C5 C6 117.0(11) . .
C8 C5 C6 119.7(10) . .
C7 C6 C5 122.9(10) . .
C6 C7 C2 121.3(11) . .
N2 C8 C5 122.4(9) . .
C8 N2 C9 123.5(11) . .
C8 N2 Cu2 125.7(8) . .
C9 N2 Cu2 110.8(10) . .
N2 C9 C10 108.4(10) . .
N3 C10 C9 109.4(10) . .
C11 N3 C10 123.6(11) . .
C11 N3 Cu2 124.9(8) . .
C10 N3 Cu2 111.2(10) . .
N3 C11 C12 125.2(10) . .
C17 C12 C13 116.9(13) . .
C17 C12 C11 119.9(11) . .
C13 C12 C11 123.3(12) . .
O3 C13 C12 124.8(11) . .
O3 C13 C14 114.2(8) . .
C12 C13 C14 121.0(10) . .
C13 O3 Cu2 124.4(6) . .
C13 O3 Tb1 126.4(6) . .
Cu2 O3 Tb1 108.8(3) . .
O4 C14 C15 125.4(10) . .
O4 C14 C13 113.5(8) . .
C15 C14 C13 121.1(10) . .
C14 O4 Cu3 125.0(6) . .
C14 O4 Tb1 125.6(6) . .
Cu3 O4 Tb1 108.9(3) . .
C14 C15 C18 123.9(11) . .
C14 C15 C16 117.0(12) . .
C18 C15 C16 119.1(11) . .
C17 C16 C15 121.5(11) . .
C16 C17 C12 122.6(11) . .
N4 C18 C15 125.3(9) . .
C18 N4 C19 122.9(10) . .
C18 N4 Cu3 125.0(8) . .
C19 N4 Cu3 111.8(8) . .
N4 C19 C20 109.2(9) . .
N5 C20 C19 109.4(9) . .
C21 N5 C20 124.6(10) . .
C21 N5 Cu3 125.0(7) . .
C20 N5 Cu3 110.3(8) . .
N5 C21 C22 125.5(9) . .
C23 C22 C27 118.7(10) . .
C23 C22 C21 122.1(9) . .
C27 C22 C21 119.1(9) . .
O5 C23 C22 126.8(9) . .
O5 C23 C24 113.6(7) . .
C22 C23 C24 119.6(8) . .
C23 O5 Cu3 122.0(5) . .
C23 O5 Tb1 125.5(5) . .
Cu3 O5 Tb1 108.2(3) . .
C24 O6 Cu1 123.6(5) . .
C24 O6 Tb1 126.5(5) . .
Cu1 O6 Tb1 108.6(2) . .
O6 C24 C25 125.9(9) . .
O6 C24 C23 113.2(7) . .
C25 C24 C23 120.9(8) . .
C24 C25 C28 124.3(9) . .
C24 C25 C26 117.7(10) . .
C28 C25 C26 118.0(9) . .
C27 C26 C25 121.5(9) . .
C26 C27 C22 121.6(9) . .
N6 C28 C25 124.2(9) . .
C28 N6 C29 123.9(10) . .
C28 N6 Cu1 125.8(7) . .
C29 N6 Cu1 110.1(8) . .
N6 C29 C30 108.7(9) . .
N1 C30 C29 109.3(9) . .
C40 O40 Tb1 132.5(5) . .
O41 C40 O40 125.0(8) . .
O41 C40 C41 118.6(8) . .
O40 C40 C41 116.4(7) . .
C43 C41 C42 119.4(8) 3_756 .
C43 C41 C40 120.0(8) 3_756 .
C42 C41 C40 120.5(8) . .
C43 C42 C41 120.3(8) . .
C42 C43 C41 120.2(8) . 3_756
C50 O50 Tb1 90.1(5) . .
C50 O51 Tb1 97.4(5) . .
O50 C50 O51 120.4(7) . .
O50 C50 C51 121.6(8) . .
O51 C50 C51 118.0(7) . .
O50 C50 Tb1 63.8(4) . .
O51 C50 Tb1 56.7(4) . .
C51 C50 Tb1 174.5(6) . .
C53 C51 C52 119.2(8) 3_657 .
C53 C51 C50 120.7(8) 3_657 .
C52 C51 C50 120.1(8) . .
C51 C52 C53 120.6(8) . .
C51 C53 C52 120.2(8) 3_657 .
O60 N60 O62 112.1(19) . .
O60 N60 O61 126.2(18) . .
O62 N60 O61 122(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tb1 O40 2.260(5) .
Tb1 O51 2.408(6) .
Tb1 O2 2.462(6) .
Tb1 O6 2.468(5) .
Tb1 O3 2.472(6) .
Tb1 O1 2.476(6) .
Tb1 O5 2.486(6) .
Tb1 O4 2.488(6) .
Tb1 O50 2.563(6) .
Tb1 C50 2.858(8) .
Cu1 O1 1.887(7) .
Cu1 O6 1.891(6) .
Cu1 N6 1.934(9) .
Cu1 N1 1.938(8) .
Cu1 O12 2.365(8) .
Cu2 O3 1.890(7) .
Cu2 O2 1.896(7) .
Cu2 N3 1.902(10) .
Cu2 N2 1.937(10) .
Cu2 O11 2.377(7) .
Cu3 O4 1.889(6) .
Cu3 O5 1.912(6) .
Cu3 N5 1.914(9) .
Cu3 N4 1.954(9) .
Cu3 O10 2.377(8) .
N1 C1 1.272(15) .
N1 C30 1.459(15) .
C1 C2 1.428(17) .
C2 C7 1.409(16) .
C2 C3 1.428(14) .
C3 O1 1.317(11) .
C3 C4 1.412(15) .
C4 O2 1.333(12) .
C4 C5 1.413(12) .
C5 C8 1.436(17) .
C5 C6 1.436(18) .
C6 C7 1.350(19) .
C8 N2 1.300(17) .
N2 C9 1.476(16) .
C9 C10 1.50(2) .
C10 N3 1.494(16) .
N3 C11 1.259(18) .
C11 C12 1.464(19) .
C12 C17 1.41(2) .
C12 C13 1.418(13) .
C13 O3 1.308(12) .
C13 C14 1.423(15) .
C14 O4 1.323(11) .
C14 C15 1.387(14) .
C15 C18 1.416(18) .
C15 C16 1.454(17) .
C16 C17 1.35(2) .
C18 N4 1.277(16) .
N4 C19 1.466(14) .
C19 C20 1.533(19) .
C20 N5 1.481(14) .
N5 C21 1.270(15) .
C21 C22 1.455(16) .
C22 C23 1.402(12) .
C22 C27 1.408(14) .
C23 O5 1.326(10) .
C23 C24 1.429(13) .
O6 C24 1.327(10) .
C24 C25 1.394(12) .
C25 C28 1.422(15) .
C25 C26 1.431(15) .
C26 C27 1.352(17) .
C28 N6 1.270(15) .
N6 C29 1.471(14) .
C29 C30 1.509(19) .
O40 C40 1.277(10) .
O41 C40 1.224(11) .
C40 C41 1.510(11) .
C41 C43 1.396(12) 3_756
C41 C42 1.402(12) .
C42 C43 1.374(12) .
C43 C41 1.396(12) 3_756
O50 C50 1.258(10) .
O51 C50 1.260(10) .
C50 C51 1.510(11) .
C51 C53 1.376(12) 3_657
C51 C52 1.391(12) .
C52 C53 1.394(12) .
C53 C51 1.376(12) 3_657
N60 O60 1.190(14) .
N60 O62 1.210(14) .
N60 O61 1.246(15) .
C70B O70B 1.414(19) .
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
O10 H10Y O51 0.86 2.06 2.755(10) 137.2 .
O10 H10X O62 0.86 2.16 2.90(2) 143.8 3_757
O11 H11X O41 0.86 1.93 2.778(9) 169.0 .
O12 H12Y O50 0.86 2.12 2.849(10) 142.7 .
O12 H12X O61 0.86 2.32 2.94(2) 129.0 4_465
O70A H70Y O11 0.86 1.94 2.783(14) 166.1 .
O70A H70X O60 0.86 1.92 2.76(2) 165.9 .
O70B H70Z O41 0.88 2.13 2.95(3) 155.7 .
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_4
C30 N1 C1 C2 -177.8(10) . .
Cu1 N1 C1 C2 5.1(16) . .
N1 C1 C2 C7 -173.7(11) . .
N1 C1 C2 C3 6.4(17) . .
C7 C2 C3 O1 -177.7(9) . .
C1 C2 C3 O1 2.3(16) . .
C7 C2 C3 C4 1.1(15) . .
C1 C2 C3 C4 -179.0(9) . .
C4 C3 O1 Cu1 160.2(6) . .
C2 C3 O1 Cu1 -20.9(12) . .
C4 C3 O1 Tb1 4.0(11) . .
C2 C3 O1 Tb1 -177.1(7) . .
O6 Cu1 O1 C3 -165.7(7) . .
N1 Cu1 O1 C3 24.6(7) . .
O12 Cu1 O1 C3 -69.7(7) . .
O6 Cu1 O1 Tb1 -6.0(3) . .
N1 Cu1 O1 Tb1 -175.7(3) . .
O12 Cu1 O1 Tb1 90.1(3) . .
O1 C3 C4 O2 -3.6(12) . .
C2 C3 C4 O2 177.5(8) . .
O1 C3 C4 C5 177.6(8) . .
C2 C3 C4 C5 -1.3(14) . .
C3 C4 O2 Cu2 151.2(6) . .
C5 C4 O2 Cu2 -30.1(12) . .
C3 C4 O2 Tb1 1.9(11) . .
C5 C4 O2 Tb1 -179.3(7) . .
O3 Cu2 O2 C4 -157.1(7) . .
N2 Cu2 O2 C4 33.0(7) . .
O11 Cu2 O2 C4 -63.8(7) . .
O3 Cu2 O2 Tb1 -3.4(3) . .
N2 Cu2 O2 Tb1 -173.3(3) . .
O11 Cu2 O2 Tb1 89.8(3) . .
O2 C4 C5 C8 2.7(15) . .
C3 C4 C5 C8 -178.5(9) . .
O2 C4 C5 C6 -177.9(9) . .
C3 C4 C5 C6 0.8(14) . .
C4 C5 C6 C7 -0.2(16) . .
C8 C5 C6 C7 179.2(11) . .
C5 C6 C7 C2 0.0(18) . .
C1 C2 C7 C6 179.6(11) . .
C3 C2 C7 C6 -0.4(16) . .
C4 C5 C8 N2 13.5(16) . .
C6 C5 C8 N2 -165.9(10) . .
C5 C8 N2 C9 179.7(10) . .
C5 C8 N2 Cu2 0.6(15) . .
C8 N2 C9 C10 -147.0(11) . .
Cu2 N2 C9 C10 32.3(11) . .
N2 C9 C10 N3 -39.7(13) . .
C9 C10 N3 C11 -156.4(11) . .
C9 C10 N3 Cu2 29.6(11) . .
C10 N3 C11 C12 -175.8(10) . .
Cu2 N3 C11 C12 -2.6(17) . .
N3 C11 C12 C17 177.1(12) . .
N3 C11 C12 C13 -2.6(18) . .
C17 C12 C13 O3 -179.6(10) . .
C11 C12 C13 O3 0.1(16) . .
C17 C12 C13 C14 1.6(14) . .
C11 C12 C13 C14 -178.7(9) . .
C12 C13 O3 Cu2 7.2(13) . .
C14 C13 O3 Cu2 -174.0(6) . .
C12 C13 O3 Tb1 179.0(7) . .
C14 C13 O3 Tb1 -2.2(11) . .
O2 Cu2 O3 C13 176.4(7) . .
N3 Cu2 O3 C13 -9.4(7) . .
N2 Cu2 O3 C13 -118(2) . .
O11 Cu2 O3 C13 81.9(7) . .
O2 Cu2 O3 Tb1 3.4(3) . .
N3 Cu2 O3 Tb1 177.6(3) . .
N2 Cu2 O3 Tb1 69(2) . .
O11 Cu2 O3 Tb1 -91.2(3) . .
O3 C13 C14 O4 0.2(11) . .
C12 C13 C14 O4 179.1(8) . .
O3 C13 C14 C15 179.1(8) . .
C12 C13 C14 C15 -2.0(14) . .
C15 C14 O4 Cu3 11.0(12) . .
C13 C14 O4 Cu3 -170.1(6) . .
C15 C14 O4 Tb1 -177.0(7) . .
C13 C14 O4 Tb1 1.9(10) . .
O5 Cu3 O4 C14 176.9(7) . .
N4 Cu3 O4 C14 -11.2(7) . .
O10 Cu3 O4 C14 86.2(7) . .
O5 Cu3 O4 Tb1 3.8(2) . .
N4 Cu3 O4 Tb1 175.7(3) . .
O10 Cu3 O4 Tb1 -87.0(3) . .
O4 C14 C15 C18 -0.4(15) . .
C13 C14 C15 C18 -179.2(9) . .
O4 C14 C15 C16 179.6(9) . .
C13 C14 C15 C16 0.8(14) . .
C14 C15 C16 C17 0.8(16) . .
C18 C15 C16 C17 -179.2(11) . .
C15 C16 C17 C12 -1.2(19) . .
C13 C12 C17 C16 0.0(18) . .
C11 C12 C17 C16 -179.7(11) . .
C14 C15 C18 N4 -7.4(17) . .
C16 C15 C18 N4 172.5(10) . .
C15 C18 N4 C19 176.5(9) . .
C15 C18 N4 Cu3 3.6(15) . .
C18 N4 C19 C20 163.4(10) . .
Cu3 N4 C19 C20 -22.9(10) . .
N4 C19 C20 N5 37.3(12) . .
C19 C20 N5 C21 141.0(11) . .
C19 C20 N5 Cu3 -34.9(11) . .
C20 N5 C21 C22 -179.4(10) . .
Cu3 N5 C21 C22 -4.1(16) . .
N5 C21 C22 C23 -5.6(16) . .
N5 C21 C22 C27 174.6(10) . .
C27 C22 C23 O5 178.9(8) . .
C21 C22 C23 O5 -0.9(14) . .
C27 C22 C23 C24 -2.0(13) . .
C21 C22 C23 C24 178.1(8) . .
C22 C23 O5 Cu3 15.5(11) . .
C24 C23 O5 Cu3 -163.7(5) . .
C22 C23 O5 Tb1 169.2(6) . .
C24 C23 O5 Tb1 -9.9(10) . .
O1 Cu1 O6 C24 -161.6(7) . .
N6 Cu1 O6 C24 11.2(7) . .
N1 Cu1 O6 C24 -85(2) . .
O12 Cu1 O6 C24 111.9(6) . .
O1 Cu1 O6 Tb1 6.0(3) . .
N6 Cu1 O6 Tb1 178.8(3) . .
N1 Cu1 O6 Tb1 82.6(19) . .
O12 Cu1 O6 Tb1 -80.5(3) . .
Cu1 O6 C24 C25 -7.9(12) . .
Tb1 O6 C24 C25 -173.2(7) . .
Cu1 O6 C24 C23 172.2(5) . .
Tb1 O6 C24 C23 6.8(10) . .
O5 C23 C24 O6 1.9(10) . .
C22 C23 C24 O6 -177.3(7) . .
O5 C23 C24 C25 -178.0(8) . .
C22 C23 C24 C25 2.8(13) . .
O6 C24 C25 C28 -1.4(15) . .
C23 C24 C25 C28 178.6(9) . .
O6 C24 C25 C26 178.1(8) . .
C23 C24 C25 C26 -2.0(13) . .
C24 C25 C26 C27 0.5(15) . .
C28 C25 C26 C27 179.9(10) . .
C25 C26 C27 C22 0.3(16) . .
C23 C22 C27 C26 0.5(14) . .
C21 C22 C27 C26 -179.6(10) . .
C24 C25 C28 N6 3.6(17) . .
C26 C25 C28 N6 -175.8(10) . .
C25 C28 N6 C29 179.4(10) . .
C25 C28 N6 Cu1 3.8(16) . .
C28 N6 C29 C30 -141.2(12) . .
Cu1 N6 C29 C30 35.1(12) . .
C1 N1 C30 C29 -149.3(11) . .
Cu1 N1 C30 C29 28.1(12) . .
N6 C29 C30 N1 -40.9(14) . .
Tb1 O40 C40 O41 -98.8(10) . .
Tb1 O40 C40 C41 83.4(9) . .
O41 C40 C41 C43 22.4(12) . 3_756
O40 C40 C41 C43 -159.6(7) . 3_756
O41 C40 C41 C42 -157.4(8) . .
O40 C40 C41 C42 20.6(11) . .
C43 C41 C42 C43 0.4(13) 3_756 .
C40 C41 C42 C43 -179.7(7) . .
C41 C42 C43 C41 -0.4(13) . 3_756
Tb1 O50 C50 O51 -1.1(8) . .
Tb1 O50 C50 C51 178.5(7) . .
Tb1 O51 C50 O50 1.2(8) . .
Tb1 O51 C50 C51 -178.4(6) . .
O50 C50 C51 C53 -1.8(12) . 3_657
O51 C50 C51 C53 177.8(8) . 3_657
O50 C50 C51 C52 179.1(8) . .
O51 C50 C51 C52 -1.3(12) . .
C53 C51 C52 C53 -0.1(15) 3_657 .
C50 C51 C52 C53 178.9(8) . .
C51 C52 C53 C51 0.1(15) . 3_657
