# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Compound_2
_database_code_depnum_ccdc_archive 'CCDC 1502822'
_audit_update_record             
;
2016-09-06 deposited with the CCDC.
2016-10-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        'Compound 2'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C153 H144 Cu12 N28 O67 Tb4'
_chemical_formula_weight         4845.11

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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'

_cell_length_a                   13.28540(10)
_cell_length_b                   22.9612(2)
_cell_length_c                   13.53520(10)
_cell_angle_alpha                90
_cell_angle_beta                 95.6920(10)
_cell_angle_gamma                90
_cell_volume                     4108.54(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8565
_cell_measurement_theta_min      3.8190
_cell_measurement_theta_max      76.3690

_exptl_crystal_description       Block
_exptl_crystal_colour            Brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.958
_exptl_crystal_F_000             2402
_exptl_transmission_factor_min   0.6144
_exptl_transmission_factor_max   0.2214
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    10.795
_shelx_estimated_absorpt_T_min   0.221
_shelx_estimated_absorpt_T_max   0.614
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.32715
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   scale3
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Agilent SuperNova'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            42932
_diffrn_reflns_av_unetI/netI     0.0333
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.343
_diffrn_reflns_theta_max         76.751
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8565
_reflns_number_gt                7884
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0533P)²+67.5894P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8565
_refine_ls_number_parameters     604
_refine_ls_number_restraints     29
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0585
_refine_ls_wR_factor_ref         0.1914
_refine_ls_wR_factor_gt          0.1885
_refine_ls_goodness_of_fit_ref   1.163
_refine_ls_restrained_S_all      1.168
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 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_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
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_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
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 ?

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 .

_refine_diff_density_max         1.673
_refine_diff_density_min         -1.388
_refine_diff_density_rms         0.168

_exptl_crystal_preparation       ', Magnetic properties'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Compound_1
_database_code_depnum_ccdc_archive 'CCDC 1502823'
_audit_update_record             
;
2016-09-06 deposited with the CCDC.
2016-10-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        'Compound 1'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H32 Cu3 N9 O17 Tb'
_chemical_formula_weight         1164.20

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.3774(12)
_cell_length_b                   10.9073(13)
_cell_length_c                   17.1427(19)
_cell_angle_alpha                91.742(5)
_cell_angle_beta                 93.680(5)
_cell_angle_gamma                106.816(5)
_cell_volume                     1851.1(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    92(2)
_cell_measurement_reflns_used    9995
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      26.38

_exptl_crystal_description       Rod
_exptl_crystal_colour            Brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.089
_exptl_crystal_F_000             1150
_exptl_transmission_factor_min   0.649
_exptl_transmission_factor_max   0.863
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    3.680
_shelx_estimated_absorpt_T_min   0.512
_shelx_estimated_absorpt_T_max   0.867
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   scale3
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      92(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Agilent supernova'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21504
_diffrn_reflns_av_unetI/netI     0.0539
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.387
_diffrn_reflns_theta_max         26.448
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measured_fraction_theta_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_point_group_measured_fraction_full 0.980
_reflns_number_total             7413
_reflns_number_gt                6709
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0258P)²+17.3353P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7413
_refine_ls_number_parameters     560
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0518
_refine_ls_wR_factor_ref         0.1212
_refine_ls_wR_factor_gt          0.1167
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_restrained_S_all      1.142
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.75390(3) 0.51891(3) 0.74643(2) 0.01766(10) Uani 1 1 d . . . . .
Cu1 Cu 0.93402(8) 0.69594(8) 0.91394(5) 0.01983(18) Uani 1 1 d . . . . .
Cu2 Cu 0.44546(8) 0.57509(8) 0.67216(5) 0.02007(18) Uani 1 1 d . . . . .
Cu3 Cu 0.86900(8) 0.27448(8) 0.65668(5) 0.01950(18) Uani 1 1 d . . . . .
N1 N 1.1070(6) 0.7178(6) 0.9696(3) 0.0241(13) Uani 1 1 d . . . . .
C1 C 1.1915(7) 0.6570(7) 0.9557(4) 0.0255(15) Uani 1 1 d . . . . .
H1 H 1.2709 0.6733 0.9901 0.031 Uiso 1 1 calc R U . . .
C2 C 1.1737(7) 0.5638(7) 0.8903(4) 0.0208(14) Uani 1 1 d . . . . .
C3 C 1.0635(6) 0.5362(7) 0.8331(4) 0.0194(13) Uani 1 1 d . . . . .
O1 O 0.9664(5) 0.5941(5) 0.8297(3) 0.0214(10) Uani 1 1 d . . . . .
C4 C 1.0474(6) 0.4399(7) 0.7730(4) 0.0202(14) Uani 1 1 d . . . . .
O2 O 0.9356(5) 0.4187(4) 0.7271(3) 0.0207(10) Uani 1 1 d . . . . .
C5 C 1.1487(7) 0.3773(7) 0.7657(4) 0.0215(14) Uani 1 1 d . . . . .
C6 C 1.2610(7) 0.4105(7) 0.8228(4) 0.0226(14) Uani 1 1 d . . . . .
H6 H 1.3303 0.3702 0.8187 0.027 Uiso 1 1 calc R U . . .
C7 C 1.2721(7) 0.4978(7) 0.8828(4) 0.0253(15) Uani 1 1 d . . . . .
H7 H 1.3470 0.5151 0.9206 0.030 Uiso 1 1 calc R U . . .
C8 C 1.1419(8) 0.2829(7) 0.7034(4) 0.0266(16) Uani 1 1 d . . . . .
H8 H 1.2164 0.2493 0.7004 0.032 Uiso 1 1 calc R U . . .
N2 N 1.0420(6) 0.2414(6) 0.6520(3) 0.0225(12) Uani 1 1 d . . . . .
C9 C 1.0420(8) 0.1509(8) 0.5863(4) 0.0298(17) Uani 1 1 d . . . . .
H9A H 1.0993 0.0958 0.6016 0.036 Uiso 1 1 calc R U . . .
H9B H 1.0786 0.1986 0.5406 0.036 Uiso 1 1 calc R U . . .
C10 C 0.8956(8) 0.0679(7) 0.5654(4) 0.0289(16) Uani 1 1 d . . . . .
H10A H 0.8867 0.0300 0.5114 0.035 Uiso 1 1 calc R U . . .
H10B H 0.8713 -0.0030 0.6016 0.035 Uiso 1 1 calc R U . . .
N3 N 0.8052(6) 0.1478(6) 0.5717(3) 0.0235(12) Uani 1 1 d . . . . .
C11 C 0.6998(7) 0.1335(6) 0.5239(4) 0.0216(14) Uani 1 1 d . . . . .
H11 H 0.6816 0.0691 0.4828 0.026 Uiso 1 1 calc R U . . .
C12 C 0.6073(7) 0.2114(6) 0.5301(4) 0.0213(14) Uani 1 1 d . . . . .
C13 C 0.6202(6) 0.3072(6) 0.5908(4) 0.0180(13) Uani 1 1 d . . . . .
O3 O 0.7132(4) 0.3343(5) 0.6504(3) 0.0218(10) Uani 1 1 d . . . . .
C14 C 0.5317(7) 0.3844(6) 0.5890(4) 0.0214(14) Uani 1 1 d . . . . .
O4 O 0.5617(4) 0.4779(4) 0.6433(3) 0.0199(10) Uani 1 1 d . . . . .
C15 C 0.4193(6) 0.3573(7) 0.5329(4) 0.0207(14) Uani 1 1 d . . . . .
C16 C 0.4066(7) 0.2595(7) 0.4744(4) 0.0259(15) Uani 1 1 d . . . . .
H16 H 0.3330 0.2413 0.4356 0.031 Uiso 1 1 calc R U . . .
C17 C 0.4975(7) 0.1905(7) 0.4721(4) 0.0248(15) Uani 1 1 d . . . . .
H17 H 0.4873 0.1273 0.4309 0.030 Uiso 1 1 calc R U . . .
C18 C 0.3154(6) 0.4231(7) 0.5358(4) 0.0225(14) Uani 1 1 d . . . . .
H18 H 0.2457 0.4023 0.4946 0.027 Uiso 1 1 calc R U . . .
N4 N 0.3097(6) 0.5060(6) 0.5885(3) 0.0223(12) Uani 1 1 d . . . . .
C19 C 0.1915(7) 0.5580(7) 0.5901(4) 0.0274(16) Uani 1 1 d . . . . .
H19A H 0.1132 0.4917 0.6078 0.033 Uiso 1 1 calc R U . . .
H19B H 0.1668 0.5797 0.5367 0.033 Uiso 1 1 calc R U . . .
C20 C 0.2238(7) 0.6774(7) 0.6450(4) 0.0261(15) Uani 1 1 d . . . . .
H20A H 0.2471 0.7549 0.6140 0.031 Uiso 1 1 calc R U . . .
H20B H 0.1432 0.6770 0.6730 0.031 Uiso 1 1 calc R U . . .
N5 N 0.3375(6) 0.6818(6) 0.7022(3) 0.0237(12) Uani 1 1 d . . . . .
C21 C 0.3573(7) 0.7525(7) 0.7648(4) 0.0218(14) Uani 1 1 d . . . . .
H21 H 0.2949 0.7993 0.7737 0.026 Uiso 1 1 calc R U . . .
C22 C 0.4691(7) 0.7670(6) 0.8242(4) 0.0202(14) Uani 1 1 d . . . . .
C23 C 0.5693(7) 0.7038(6) 0.8175(4) 0.0184(13) Uani 1 1 d . . . . .
O5 O 0.5773(5) 0.6295(5) 0.7565(3) 0.0238(10) Uani 1 1 d . . . . .
C24 C 0.6715(7) 0.7160(7) 0.8781(4) 0.0217(14) Uani 1 1 d . . . . .
C25 C 0.6754(7) 0.7943(7) 0.9451(4) 0.0220(14) Uani 1 1 d . . . . .
O6 O 0.7560(4) 0.6477(5) 0.8651(3) 0.0211(10) Uani 1 1 d . . . . .
C26 C 0.5751(7) 0.8584(7) 0.9515(4) 0.0239(15) Uani 1 1 d . . . . .
H26 H 0.5769 0.9103 0.9972 0.029 Uiso 1 1 calc R U . . .
C27 C 0.4755(7) 0.8465(7) 0.8925(4) 0.0252(15) Uani 1 1 d . . . . .
H27 H 0.4104 0.8917 0.8974 0.030 Uiso 1 1 calc R U . . .
C28 C 0.7807(7) 0.8159(7) 1.0093(4) 0.0224(14) Uani 1 1 d . . . . .
H28 H 0.7699 0.8593 1.0563 0.027 Uiso 1 1 calc R U . . .
N6 N 0.8876(6) 0.7789(6) 1.0052(3) 0.0222(12) Uani 1 1 d . . . . .
C29 C 0.9930(7) 0.7973(7) 1.0701(4) 0.0267(15) Uani 1 1 d . . . . .
H29A H 0.9728 0.7218 1.1028 0.032 Uiso 1 1 calc R U . . .
H29B H 0.9965 0.8740 1.1034 0.032 Uiso 1 1 calc R U . . .
C30 C 1.1270(7) 0.8142(7) 1.0350(4) 0.0254(15) Uani 1 1 d . . . . .
H30A H 1.1602 0.9016 1.0157 0.031 Uiso 1 1 calc R U . . .
H30B H 1.1948 0.8025 1.0751 0.031 Uiso 1 1 calc R U . . .
N30 N 0.6149(6) 0.3169(6) 0.8438(4) 0.0285(14) Uani 1 1 d . . . . .
O30 O 0.5534(5) 0.3644(6) 0.7916(3) 0.0353(13) Uani 1 1 d . . . . .
O31 O 0.7432(5) 0.3627(5) 0.8495(3) 0.0309(12) Uani 1 1 d . . . . .
O32 O 0.5562(6) 0.2333(6) 0.8863(4) 0.0439(15) Uani 1 1 d . . . . .
N40 N 0.8954(6) 0.7179(6) 0.6444(3) 0.0241(13) Uani 1 1 d . . . . .
O40 O 0.8756(5) 0.5987(5) 0.6288(3) 0.0284(11) Uani 1 1 d . . . . .
O41 O 0.8444(6) 0.7449(5) 0.7046(3) 0.0347(13) Uani 1 1 d . . . . .
O42 O 0.9579(5) 0.7993(5) 0.6017(3) 0.0322(12) Uani 1 1 d . . . . .
N50 N 1.0689(7) 0.9421(7) 0.8140(4) 0.0351(16) Uani 1 1 d . . . . .
O50 O 1.1724(9) 0.9138(9) 0.8302(6) 0.094(3) Uani 1 1 d . . . . .
O51 O 1.0645(6) 1.0195(6) 0.7608(3) 0.0408(14) Uani 1 1 d . . . . .
O52 O 0.9750(6) 0.9074(5) 0.8566(3) 0.0341(13) Uani 1 1 d . . . . .
C60 C 0.7190(8) 0.0231(8) 0.7676(5) 0.040(2) Uani 1 1 d . . . . .
H60A H 0.7373 -0.0286 0.8103 0.048 Uiso 1 1 calc R U . . .
H60B H 0.6522 0.0655 0.7825 0.048 Uiso 1 1 calc R U . . .
H60C H 0.6837 -0.0325 0.7204 0.048 Uiso 1 1 calc R U . . .
O60 O 0.8389(6) 0.1161(6) 0.7526(3) 0.0362(13) Uani 1 1 d . . . . .
H60X H 0.8943 0.0739 0.7429 0.043 Uiso 1 1 d . U . . .
C70 C 0.3903(9) 0.0679(8) 0.6944(5) 0.041(2) Uani 1 1 d . . . . .
H70A H 0.3854 0.0570 0.7508 0.049 Uiso 1 1 calc R U . . .
H70B H 0.4048 0.1585 0.6839 0.049 Uiso 1 1 calc R U . . .
H70C H 0.4653 0.0397 0.6764 0.049 Uiso 1 1 calc R U . . .
O70 O 0.2697(6) -0.0054(6) 0.6549(4) 0.0447(15) Uani 1 1 d . . . . .
H70X H 0.2052 -0.0026 0.6829 0.054 Uiso 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 O6 2.432(5) . ?
Tb1 O30 2.455(6) . ?
Tb1 O1 2.460(4) . ?
Tb1 O2 2.472(4) . ?
Tb1 O31 2.477(5) . ?
Tb1 O5 2.480(5) . ?
Tb1 O3 2.483(5) . ?
Tb1 O40 2.493(5) . ?
Tb1 O4 2.507(4) . ?
Tb1 O41 2.515(6) . ?
Tb1 N30 2.901(7) . ?
Tb1 N40 2.940(6) . ?
Cu1 O6 1.898(5) . ?
Cu1 O1 1.900(5) . ?
Cu1 N1 1.926(6) . ?
Cu1 N6 1.939(6) . ?
Cu2 O5 1.881(5) . ?
Cu2 O4 1.899(4) . ?
Cu2 N5 1.915(6) . ?
Cu2 N4 1.916(6) . ?
Cu3 O2 1.886(5) . ?
Cu3 O3 1.908(5) . ?
Cu3 N3 1.921(6) . ?
Cu3 N2 1.936(6) . ?
Cu3 O60 2.390(6) . ?
N1 C1 1.272(9) . ?
N1 C30 1.475(9) . ?
C1 C2 1.457(10) . ?
C1 H1 0.9500 . ?
C2 C3 1.414(9) . ?
C2 C7 1.418(9) . ?
C3 O1 1.334(8) . ?
C3 C4 1.415(10) . ?
C4 O2 1.317(8) . ?
C4 C5 1.419(9) . ?
C5 C6 1.427(9) . ?
C5 C8 1.445(10) . ?
C6 C7 1.357(10) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 N2 1.282(9) . ?
C8 H8 0.9500 . ?
N2 C9 1.475(9) . ?
C9 C10 1.539(11) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 N3 1.461(9) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
N3 C11 1.292(9) . ?
C11 C12 1.461(9) . ?
C11 H11 0.9500 . ?
C12 C13 1.424(9) . ?
C12 C17 1.425(9) . ?
C13 O3 1.323(8) . ?
C13 C14 1.414(9) . ?
C14 O4 1.314(8) . ?
C14 C15 1.418(9) . ?
C15 C16 1.414(10) . ?
C15 C18 1.461(9) . ?
C16 C17 1.369(10) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 N4 1.275(9) . ?
C18 H18 0.9500 . ?
N4 C19 1.494(8) . ?
C19 C20 1.524(10) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 N5 1.474(9) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
N5 C21 1.272(9) . ?
C21 C22 1.463(9) . ?
C21 H21 0.9500 . ?
C22 C23 1.412(8) . ?
C22 C27 1.422(9) . ?
C23 O5 1.325(8) . ?
C23 C24 1.411(9) . ?
C24 O6 1.330(8) . ?
C24 C25 1.401(9) . ?
C25 C26 1.419(10) . ?
C25 C28 1.465(9) . ?
C26 C27 1.374(10) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 N6 1.291(9) . ?
C28 H28 0.9500 . ?
N6 C29 1.475(9) . ?
C29 C30 1.515(10) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
N30 O32 1.228(8) . ?
N30 O30 1.274(8) . ?
N30 O31 1.276(8) . ?
N40 O42 1.230(8) . ?
N40 O41 1.255(8) . ?
N40 O40 1.273(8) . ?
N50 O50 1.220(10) . ?
N50 O52 1.234(8) . ?
N50 O51 1.269(9) . ?
C60 O60 1.404(9) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
O60 H60X 0.8548 . ?
C70 O70 1.394(10) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
O70 H70X 0.8555 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O6 Tb1 O30 86.53(18) . . ?
O6 Tb1 O1 62.07(15) . . ?
O30 Tb1 O1 121.54(17) . . ?
O6 Tb1 O2 120.94(15) . . ?
O30 Tb1 O2 111.31(17) . . ?
O1 Tb1 O2 60.79(15) . . ?
O6 Tb1 O31 77.58(17) . . ?
O30 Tb1 O31 51.77(17) . . ?
O1 Tb1 O31 72.97(17) . . ?
O2 Tb1 O31 73.02(16) . . ?
O6 Tb1 O5 61.27(15) . . ?
O30 Tb1 O5 72.40(18) . . ?
O1 Tb1 O5 120.03(15) . . ?
O2 Tb1 O5 175.41(16) . . ?
O31 Tb1 O5 111.57(17) . . ?
O6 Tb1 O3 162.30(16) . . ?
O30 Tb1 O3 77.29(18) . . ?
O1 Tb1 O3 121.04(15) . . ?
O2 Tb1 O3 60.40(14) . . ?
O31 Tb1 O3 86.70(17) . . ?
O5 Tb1 O3 118.93(15) . . ?
O6 Tb1 O40 125.24(16) . . ?
O30 Tb1 O40 144.34(18) . . ?
O1 Tb1 O40 90.51(16) . . ?
O2 Tb1 O40 68.76(16) . . ?
O31 Tb1 O40 141.68(17) . . ?
O5 Tb1 O40 106.65(16) . . ?
O3 Tb1 O40 72.36(16) . . ?
O6 Tb1 O4 120.43(14) . . ?
O30 Tb1 O4 70.30(16) . . ?
O1 Tb1 O4 168.03(16) . . ?
O2 Tb1 O4 118.59(14) . . ?
O31 Tb1 O4 118.81(16) . . ?
O5 Tb1 O4 59.54(14) . . ?
O3 Tb1 O4 60.69(14) . . ?
O40 Tb1 O4 78.68(16) . . ?
O6 Tb1 O41 76.91(17) . . ?
O30 Tb1 O41 143.42(18) . . ?
O1 Tb1 O41 78.82(17) . . ?
O2 Tb1 O41 105.17(17) . . ?
O31 Tb1 O41 148.45(18) . . ?
O5 Tb1 O41 71.04(17) . . ?
O3 Tb1 O41 120.54(16) . . ?
O40 Tb1 O41 50.48(16) . . ?
O4 Tb1 O41 90.24(17) . . ?
O6 Tb1 N30 80.87(17) . . ?
O30 Tb1 N30 25.83(17) . . ?
O1 Tb1 N30 97.29(17) . . ?
O2 Tb1 N30 92.53(17) . . ?
O31 Tb1 N30 25.94(17) . . ?
O5 Tb1 N30 91.82(17) . . ?
O3 Tb1 N30 81.44(17) . . ?
O40 Tb1 N30 152.90(17) . . ?
O4 Tb1 N30 94.68(17) . . ?
O41 Tb1 N30 156.57(17) . . ?
O6 Tb1 N40 100.76(16) . . ?
O30 Tb1 N40 154.11(16) . . ?
O1 Tb1 N40 83.26(16) . . ?
O2 Tb1 N40 86.36(16) . . ?
O31 Tb1 N40 153.98(16) . . ?
O5 Tb1 N40 89.25(16) . . ?
O3 Tb1 N40 96.93(16) . . ?
O40 Tb1 N40 25.44(16) . . ?
O4 Tb1 N40 84.78(15) . . ?
O41 Tb1 N40 25.07(16) . . ?
N30 Tb1 N40 178.34(17) . . ?
O6 Cu1 O1 83.23(19) . . ?
O6 Cu1 N1 170.9(2) . . ?
O1 Cu1 N1 94.6(2) . . ?
O6 Cu1 N6 94.3(2) . . ?
O1 Cu1 N6 172.5(2) . . ?
N1 Cu1 N6 86.7(2) . . ?
O6 Cu1 Tb1 41.19(14) . . ?
O1 Cu1 Tb1 42.10(13) . . ?
N1 Cu1 Tb1 136.39(18) . . ?
N6 Cu1 Tb1 135.35(17) . . ?
O5 Cu2 O4 81.9(2) . . ?
O5 Cu2 N5 95.9(2) . . ?
O4 Cu2 N5 176.6(2) . . ?
O5 Cu2 N4 175.5(2) . . ?
O4 Cu2 N4 95.6(2) . . ?
N5 Cu2 N4 86.9(2) . . ?
O2 Cu3 O3 82.12(19) . . ?
O2 Cu3 N3 170.5(2) . . ?
O3 Cu3 N3 95.1(2) . . ?
O2 Cu3 N2 94.5(2) . . ?
O3 Cu3 N2 169.3(2) . . ?
N3 Cu3 N2 86.6(2) . . ?
O2 Cu3 O60 96.7(2) . . ?
O3 Cu3 O60 108.1(2) . . ?
N3 Cu3 O60 92.8(2) . . ?
N2 Cu3 O60 82.3(2) . . ?
C1 N1 C30 123.6(6) . . ?
C1 N1 Cu1 126.8(5) . . ?
C30 N1 Cu1 109.5(4) . . ?
N1 C1 C2 123.8(6) . . ?
N1 C1 H1 118.1 . . ?
C2 C1 H1 118.1 . . ?
C3 C2 C7 118.1(6) . . ?
C3 C2 C1 123.3(6) . . ?
C7 C2 C1 118.6(6) . . ?
O1 C3 C2 125.3(6) . . ?
O1 C3 C4 113.8(5) . . ?
C2 C3 C4 120.9(6) . . ?
C3 O1 Cu1 123.8(4) . . ?
C3 O1 Tb1 124.8(4) . . ?
Cu1 O1 Tb1 106.71(19) . . ?
O2 C4 C3 114.3(6) . . ?
O2 C4 C5 125.9(6) . . ?
C3 C4 C5 119.8(6) . . ?
C4 O2 Cu3 123.5(4) . . ?
C4 O2 Tb1 125.1(4) . . ?
Cu3 O2 Tb1 109.2(2) . . ?
C4 C5 C6 117.7(6) . . ?
C4 C5 C8 122.7(6) . . ?
C6 C5 C8 119.6(6) . . ?
C7 C6 C5 122.1(6) . . ?
C7 C6 H6 119.0 . . ?
C5 C6 H6 119.0 . . ?
C6 C7 C2 121.2(6) . . ?
C6 C7 H7 119.4 . . ?
C2 C7 H7 119.4 . . ?
N2 C8 C5 124.3(6) . . ?
N2 C8 H8 117.8 . . ?
C5 C8 H8 117.8 . . ?
C8 N2 C9 122.9(6) . . ?
C8 N2 Cu3 124.8(5) . . ?
C9 N2 Cu3 112.1(4) . . ?
N2 C9 C10 108.3(6) . . ?
N2 C9 H9A 110.0 . . ?
C10 C9 H9A 110.0 . . ?
N2 C9 H9B 110.0 . . ?
C10 C9 H9B 110.0 . . ?
H9A C9 H9B 108.4 . . ?
N3 C10 C9 109.1(6) . . ?
N3 C10 H10A 109.9 . . ?
C9 C10 H10A 109.9 . . ?
N3 C10 H10B 109.9 . . ?
C9 C10 H10B 109.9 . . ?
H10A C10 H10B 108.3 . . ?
C11 N3 C10 122.5(6) . . ?
C11 N3 Cu3 126.8(5) . . ?
C10 N3 Cu3 110.6(4) . . ?
N3 C11 C12 123.2(6) . . ?
N3 C11 H11 118.4 . . ?
C12 C11 H11 118.4 . . ?
C13 C12 C17 117.9(6) . . ?
C13 C12 C11 123.9(6) . . ?
C17 C12 C11 118.2(6) . . ?
O3 C13 C14 115.0(6) . . ?
O3 C13 C12 125.0(6) . . ?
C14 C13 C12 120.0(6) . . ?
C13 O3 Cu3 124.5(4) . . ?
C13 O3 Tb1 124.9(4) . . ?
Cu3 O3 Tb1 107.98(19) . . ?
O4 C14 C13 114.6(5) . . ?
O4 C14 C15 124.7(6) . . ?
C13 C14 C15 120.7(6) . . ?
C14 O4 Cu2 125.4(4) . . ?
C14 O4 Tb1 124.6(4) . . ?
Cu2 O4 Tb1 108.41(19) . . ?
C16 C15 C14 117.9(6) . . ?
C16 C15 C18 119.7(6) . . ?
C14 C15 C18 122.3(6) . . ?
C17 C16 C15 121.7(6) . . ?
C17 C16 H16 119.2 . . ?
C15 C16 H16 119.2 . . ?
C16 C17 C12 121.4(6) . . ?
C16 C17 H17 119.3 . . ?
C12 C17 H17 119.3 . . ?
N4 C18 C15 126.0(6) . . ?
N4 C18 H18 117.0 . . ?
C15 C18 H18 117.0 . . ?
C18 N4 C19 121.5(6) . . ?
C18 N4 Cu2 125.0(5) . . ?
C19 N4 Cu2 113.4(4) . . ?
N4 C19 C20 111.0(6) . . ?
N4 C19 H19A 109.4 . . ?
C20 C19 H19A 109.4 . . ?
N4 C19 H19B 109.4 . . ?
C20 C19 H19B 109.4 . . ?
H19A C19 H19B 108.0 . . ?
N5 C20 C19 110.9(6) . . ?
N5 C20 H20A 109.5 . . ?
C19 C20 H20A 109.5 . . ?
N5 C20 H20B 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 108.1 . . ?
C21 N5 C20 120.4(6) . . ?
C21 N5 Cu2 125.7(5) . . ?
C20 N5 Cu2 113.9(4) . . ?
N5 C21 C22 124.8(6) . . ?
N5 C21 H21 117.6 . . ?
C22 C21 H21 117.6 . . ?
C23 C22 C27 118.6(6) . . ?
C23 C22 C21 123.1(6) . . ?
C27 C22 C21 118.3(6) . . ?
O5 C23 C24 114.2(5) . . ?
O5 C23 C22 124.9(6) . . ?
C24 C23 C22 120.9(6) . . ?
C23 O5 Cu2 125.1(4) . . ?
C23 O5 Tb1 124.3(4) . . ?
Cu2 O5 Tb1 110.1(2) . . ?
O6 C24 C25 126.1(6) . . ?
O6 C24 C23 114.4(6) . . ?
C25 C24 C23 119.5(6) . . ?
C24 C25 C26 119.5(6) . . ?
C24 C25 C28 123.0(6) . . ?
C26 C25 C28 117.5(6) . . ?
C24 O6 Cu1 121.2(4) . . ?
C24 O6 Tb1 125.8(4) . . ?
Cu1 O6 Tb1 107.89(19) . . ?
C27 C26 C25 121.1(6) . . ?
C27 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
C26 C27 C22 120.4(6) . . ?
C26 C27 H27 119.8 . . ?
C22 C27 H27 119.8 . . ?
N6 C28 C25 123.1(6) . . ?
N6 C28 H28 118.5 . . ?
C25 C28 H28 118.5 . . ?
C28 N6 C29 123.7(6) . . ?
C28 N6 Cu1 125.4(5) . . ?
C29 N6 Cu1 110.9(4) . . ?
N6 C29 C30 108.0(6) . . ?
N6 C29 H29A 110.1 . . ?
C30 C29 H29A 110.1 . . ?
N6 C29 H29B 110.1 . . ?
C30 C29 H29B 110.1 . . ?
H29A C29 H29B 108.4 . . ?
N1 C30 C29 108.4(6) . . ?
N1 C30 H30A 110.0 . . ?
C29 C30 H30A 110.0 . . ?
N1 C30 H30B 110.0 . . ?
C29 C30 H30B 110.0 . . ?
H30A C30 H30B 108.4 . . ?
O32 N30 O30 123.1(6) . . ?
O32 N30 O31 121.7(6) . . ?
O30 N30 O31 115.2(6) . . ?
O32 N30 Tb1 178.6(5) . . ?
O30 N30 Tb1 57.1(4) . . ?
O31 N30 Tb1 58.1(3) . . ?
N30 O30 Tb1 97.1(4) . . ?
N30 O31 Tb1 96.0(4) . . ?
O42 N40 O41 123.3(6) . . ?
O42 N40 O40 121.4(6) . . ?
O41 N40 O40 115.3(6) . . ?
O42 N40 Tb1 177.9(5) . . ?
O41 N40 Tb1 58.1(4) . . ?
O40 N40 Tb1 57.3(3) . . ?
N40 O40 Tb1 97.3(4) . . ?
N40 O41 Tb1 96.8(4) . . ?
O50 N50 O52 118.6(7) . . ?
O50 N50 O51 120.3(7) . . ?
O52 N50 O51 120.5(6) . . ?
O60 C60 H60A 109.5 . . ?
O60 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
O60 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C60 O60 Cu3 127.7(5) . . ?
C60 O60 H60X 105.1 . . ?
Cu3 O60 H60X 105.3 . . ?
O70 C70 H70A 109.5 . . ?
O70 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
O70 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C70 O70 H70X 107.9 . . ?

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
O60 H60X O51 0.85 2.03 2.829(8) 155.7 1_545
O70 H70X O51 0.86 2.10 2.951(9) 173.1 1_445

_refine_diff_density_max         1.860
_refine_diff_density_min         -1.206
_refine_diff_density_rms         0.175


_exptl_crystal_preparation       ', Magnetic properties'
