# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_compound1
_database_code_depnum_ccdc_archive 'CCDC 1000393'
_audit_update_record             
;
2015-01-15 deposited with the CCDC.
2015-01-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_formula_moiety         'C25 H28 Co Cu N8 O8 Tb, 3(H2 O)'
_chemical_formula_sum            'C25 H34 Co Cu N8 O11 Tb'
_chemical_formula_weight         903.99

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'
Co Co -2.3653 3.6143 '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/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.7684(3)
_cell_length_b                   11.8653(3)
_cell_length_c                   22.2188(5)
_cell_angle_alpha                90
_cell_angle_beta                 105.329(2)
_cell_angle_gamma                90
_cell_volume                     3246.41(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(1)
_cell_measurement_reflns_used    9888
_cell_measurement_theta_min      3.73
_cell_measurement_theta_max      66.40

_exptl_crystal_description       plate
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_exptl_crystal_density_diffrn    1.850
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1796
_exptl_absorpt_coefficient_mu    15.841
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.076
_exptl_absorpt_correction_T_max  0.251
_exptl_absorpt_process_details   
; 
R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;

_diffrn_ambient_temperature      200(1)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         micro-source
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            19513
_diffrn_reflns_av_unetI/netI     0.0414
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         4.126
_diffrn_reflns_theta_max         66.521
_diffrn_reflns_theta_full        66.500
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             5670
_reflns_number_gt                5284
_reflns_threshold_expression     'I > 2σ(I)'

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0622P)²+3.9657P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         5670
_refine_ls_number_parameters     435
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0367
_refine_ls_wR_factor_ref         0.1043
_refine_ls_wR_factor_gt          0.1006
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.001
_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 0.60683(2) 0.23341(2) 0.34142(2) 0.03267(10) Uani 1 1 d . . . . .
Cu1 Cu 0.60049(6) 0.32335(6) 0.48580(3) 0.04763(19) Uani 1 1 d . . . . .
Co1 Co 1.02909(5) 0.25983(5) 0.33395(3) 0.02905(15) Uani 1 1 d . . . . .
O1 O 0.4348(2) 0.1102(2) 0.32064(12) 0.0348(6) Uani 1 1 d . . . . .
O2 O 0.5271(2) 0.2170(2) 0.42318(13) 0.0376(6) Uani 1 1 d . . . . .
O3 O 0.6402(2) 0.3804(2) 0.41241(12) 0.0407(6) Uani 1 1 d . . . . .
O4 O 0.6626(2) 0.4211(2) 0.30184(13) 0.0376(6) Uani 1 1 d . . . . .
O5 O 0.4525(2) 0.3403(2) 0.29541(12) 0.0369(6) Uani 1 1 d . . . . .
H5A H 0.3860 0.3296 0.3046 0.044 Uiso 1 1 d R U . . .
H5B H 0.4469 0.4088 0.2737 0.044 Uiso 1 1 d R U . . .
O6 O 0.5717(2) 0.1832(3) 0.23348(14) 0.0475(7) Uani 1 1 d . . . . .
H6A H 0.5259 0.2276 0.2018 0.057 Uiso 1 1 d R U . . .
H6B H 0.5762 0.1108 0.2168 0.057 Uiso 1 1 d R U . . .
O7 O 0.6561(2) 0.0433(2) 0.35857(13) 0.0389(6) Uani 1 1 d . . . . .
H7A H 0.6246 -0.0233 0.3388 0.047 Uiso 1 1 d R U . . .
H7B H 0.7273 0.0282 0.3801 0.047 Uiso 1 1 d R U . . .
O8A O 0.7552(4) 0.1994(4) 0.4531(2) 0.0499(10) Uani 0.75 1 d . . P A 1
H8A H 0.8147 0.2465 0.4761 0.060 Uiso 0.75 1 d R U P A 1
H8B H 0.7917 0.1318 0.4456 0.060 Uiso 0.75 1 d R U P A 1
O8B O 0.7883(16) 0.2162(15) 0.4991(10) 0.075(5) Uani 0.25 1 d . . P B 2
H8C H 0.8275 0.2210 0.5422 0.090 Uiso 0.25 1 d R U P B 2
H8D H 0.7999 0.1410 0.4864 0.090 Uiso 0.25 1 d R U P B 2
O9 O 0.8627(3) -0.0020(3) 0.43419(17) 0.0661(10) Uani 1 1 d . . . . .
H9A H 0.8846 -0.0489 0.4691 0.079 Uiso 1 1 d R U . . .
H9B H 0.9240 0.0192 0.4212 0.079 Uiso 1 1 d R U . . .
O10 O 0.9449(4) 0.3071(5) 0.5335(2) 0.0993(16) Uani 1 1 d . . . . .
H10A H 0.9343 0.3774 0.5060 0.119 Uiso 1 1 d R U . . .
H10B H 1.0129 0.2857 0.5250 0.119 Uiso 1 1 d R U . . .
O11 O 0.4386(5) 0.3055(5) 0.1476(2) 0.1049(18) Uani 1 1 d . . . . .
H11A H 0.4849 0.3670 0.1389 0.126 Uiso 1 1 d R U . . .
H11B H 0.4484 0.2532 0.1161 0.126 Uiso 1 1 d R U . . .
N1 N 0.5371(4) 0.2594(4) 0.54987(18) 0.0527(10) Uani 1 1 d . . . . .
N2 N 0.6848(4) 0.4429(4) 0.53651(17) 0.0571(11) Uani 1 1 d . . . . .
N3 N 0.7928(3) 0.2224(3) 0.33092(16) 0.0362(7) Uani 1 1 d . . . . .
N4 N 1.0539(3) 0.0291(3) 0.28005(18) 0.0461(8) Uani 1 1 d . . . . .
N5 N 0.9523(3) 0.3708(4) 0.20663(19) 0.0526(10) Uani 1 1 d . . . . .
N6 N 1.2603(3) 0.3061(3) 0.3280(2) 0.0469(9) Uani 1 1 d . . . . .
N7 N 1.0154(5) 0.4946(5) 0.3868(4) 0.101(2) Uani 1 1 d . . . . .
N8 N 1.0790(3) 0.1484(4) 0.46202(17) 0.0540(10) Uani 1 1 d . . . . .
C1 C 0.3581(3) 0.0852(4) 0.26171(19) 0.0436(9) Uani 1 1 d . . . . .
H1A H 0.3569 0.0038 0.2542 0.065 Uiso 1 1 calc R U . . .
H1B H 0.3797 0.1245 0.2281 0.065 Uiso 1 1 calc R U . . .
H1C H 0.2855 0.1104 0.2628 0.065 Uiso 1 1 calc R U . . .
C2 C 0.3250(3) -0.0017(4) 0.3737(2) 0.0466(10) Uani 1 1 d . . . . .
H2 H 0.2910 -0.0419 0.3367 0.056 Uiso 1 1 calc R U . . .
C3 C 0.2973(4) -0.0243(5) 0.4289(2) 0.0580(13) Uani 1 1 d . . . . .
H3 H 0.2456 -0.0814 0.4298 0.070 Uiso 1 1 calc R U . . .
C4 C 0.4023(3) 0.0796(3) 0.37277(18) 0.0346(8) Uani 1 1 d . . . . .
C5 C 0.3440(4) 0.0351(5) 0.4816(2) 0.0529(12) Uani 1 1 d . . . . .
H5C H 0.3236 0.0200 0.5190 0.064 Uiso 1 1 calc R U . . .
C6 C 0.4532(3) 0.1406(3) 0.42674(18) 0.0347(8) Uani 1 1 d . . . . .
C7 C 0.4218(3) 0.1184(4) 0.48134(19) 0.0418(9) Uani 1 1 d . . . . .
C8 C 0.4686(4) 0.1794(4) 0.5396(2) 0.0511(11) Uani 1 1 d . . . . .
H8E H 0.4444 0.1559 0.5745 0.061 Uiso 1 1 calc R U . . .
C9 C 0.5685(7) 0.2977(6) 0.6162(2) 0.0795(19) Uani 1 1 d . . . . .
H9C H 0.5036 0.2945 0.6326 0.095 Uiso 1 1 calc R U . . .
H9D H 0.6227 0.2443 0.6409 0.095 Uiso 1 1 calc R U . . .
C10 C 0.6141(5) 0.4125(6) 0.6258(2) 0.0684(15) Uani 1 1 d . . . . .
H10C H 0.5575 0.4660 0.6036 0.082 Uiso 1 1 calc R U . . .
H10D H 0.6304 0.4302 0.6708 0.082 Uiso 1 1 calc R U . . .
C11 C 0.7107(5) 0.4326(5) 0.6056(2) 0.0651(14) Uani 1 1 d . . . . .
H11C H 0.7623 0.3696 0.6195 0.078 Uiso 1 1 calc R U . . .
H11D H 0.7460 0.5027 0.6251 0.078 Uiso 1 1 calc R U . . .
C12 C 0.7163(5) 0.5338(4) 0.5152(2) 0.0593(13) Uani 1 1 d . . . . .
H12 H 0.7476 0.5896 0.5453 0.071 Uiso 1 1 calc R U . . .
C13 C 0.7096(4) 0.5609(4) 0.4514(2) 0.0476(10) Uani 1 1 d . . . . .
C14 C 0.7469(4) 0.6681(4) 0.4376(2) 0.0535(12) Uani 1 1 d . . . . .
H14 H 0.7689 0.7226 0.4698 0.064 Uiso 1 1 calc R U . . .
C15 C 0.6785(3) 0.4820(4) 0.40381(19) 0.0378(9) Uani 1 1 d . . . . .
C16 C 0.7513(4) 0.6932(4) 0.3784(2) 0.0532(12) Uani 1 1 d . . . . .
H16 H 0.7743 0.7660 0.3694 0.064 Uiso 1 1 calc R U . . .
C17 C 0.6887(3) 0.5090(3) 0.34394(18) 0.0357(8) Uani 1 1 d . . . . .
C18 C 0.7225(3) 0.6136(4) 0.3312(2) 0.0454(10) Uani 1 1 d . . . . .
H18 H 0.7263 0.6316 0.2902 0.054 Uiso 1 1 calc R U . . .
C19 C 0.7003(4) 0.4327(4) 0.2463(2) 0.0460(10) Uani 1 1 d . . . . .
H19A H 0.6593 0.4926 0.2199 0.069 Uiso 1 1 calc R U . . .
H19B H 0.6896 0.3615 0.2231 0.069 Uiso 1 1 calc R U . . .
H19C H 0.7777 0.4520 0.2581 0.069 Uiso 1 1 calc R U . . .
C20 C 0.8823(3) 0.2346(3) 0.33190(18) 0.0314(8) Uani 1 1 d . . . . .
C21 C 1.0422(3) 0.1159(3) 0.29914(17) 0.0330(8) Uani 1 1 d . . . . .
C22 C 0.9828(3) 0.3261(4) 0.2541(2) 0.0397(9) Uani 1 1 d . . . . .
C23 C 1.1750(3) 0.2874(3) 0.33293(19) 0.0347(8) Uani 1 1 d . . . . .
C24 C 1.0212(4) 0.4052(4) 0.3684(3) 0.0543(12) Uani 1 1 d . . . . .
C25 C 1.0657(3) 0.1917(4) 0.41430(19) 0.0380(9) Uani 1 1 d . . . . .


_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 O2 2.313(3) . ?
Tb1 O3 2.315(3) . ?
Tb1 O5 2.339(3) . ?
Tb1 O7 2.346(3) . ?
Tb1 O6 2.396(3) . ?
Tb1 N3 2.450(3) . ?
Tb1 O4 2.563(3) . ?
Tb1 O1 2.577(3) . ?
Tb1 O8A 2.725(5) . ?
Tb1 Cu1 3.4019(6) . ?
Cu1 O2 1.928(3) . ?
Cu1 N2 1.949(4) . ?
Cu1 O3 1.952(3) . ?
Cu1 N1 1.966(4) . ?
Co1 C22 1.886(4) . ?
Co1 C20 1.887(4) . ?
Co1 C23 1.897(4) . ?
Co1 C21 1.901(4) . ?
Co1 C24 1.901(5) . ?
Co1 C25 1.902(4) . ?
O1 C4 1.378(5) . ?
O1 C1 1.443(4) . ?
O2 C6 1.325(5) . ?
O3 C15 1.333(5) . ?
O4 C17 1.382(5) . ?
O4 C19 1.446(5) . ?
N1 C8 1.270(7) . ?
N1 C9 1.492(6) . ?
N2 C12 1.284(7) . ?
N2 C11 1.487(6) . ?
N3 C20 1.147(5) . ?
N4 C21 1.139(5) . ?
N5 C22 1.153(6) . ?
N6 C23 1.146(5) . ?
N7 C24 1.145(7) . ?
N8 C25 1.150(6) . ?
C2 C4 1.384(6) . ?
C2 C3 1.390(7) . ?
C3 C5 1.363(7) . ?
C4 C6 1.405(6) . ?
C5 C7 1.402(6) . ?
C6 C7 1.400(5) . ?
C7 C8 1.465(7) . ?
C9 C10 1.475(9) . ?
C10 C11 1.439(8) . ?
C12 C13 1.434(7) . ?
C13 C15 1.390(6) . ?
C13 C14 1.419(6) . ?
C14 C16 1.366(7) . ?
C15 C17 1.407(6) . ?
C16 C18 1.386(7) . ?
C17 C18 1.367(6) . ?

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
O2 Tb1 O3 64.44(10) . . ?
O2 Tb1 O5 83.92(9) . . ?
O3 Tb1 O5 82.61(10) . . ?
O2 Tb1 O7 86.91(10) . . ?
O3 Tb1 O7 128.39(10) . . ?
O5 Tb1 O7 138.67(9) . . ?
O2 Tb1 O6 139.49(10) . . ?
O3 Tb1 O6 145.24(11) . . ?
O5 Tb1 O6 77.52(10) . . ?
O7 Tb1 O6 83.96(11) . . ?
O2 Tb1 N3 135.16(11) . . ?
O3 Tb1 N3 95.54(11) . . ?
O5 Tb1 N3 135.49(10) . . ?
O7 Tb1 N3 74.88(10) . . ?
O6 Tb1 N3 79.70(11) . . ?
O2 Tb1 O4 124.22(9) . . ?
O3 Tb1 O4 63.97(9) . . ?
O5 Tb1 O4 69.97(9) . . ?
O7 Tb1 O4 143.55(9) . . ?
O6 Tb1 O4 82.41(10) . . ?
N3 Tb1 O4 69.49(10) . . ?
O2 Tb1 O1 64.00(9) . . ?
O3 Tb1 O1 122.99(9) . . ?
O5 Tb1 O1 69.48(9) . . ?
O7 Tb1 O1 70.29(9) . . ?
O6 Tb1 O1 75.78(9) . . ?
N3 Tb1 O1 138.98(10) . . ?
O4 Tb1 O1 137.09(8) . . ?
O2 Tb1 O8A 67.44(12) . . ?
O3 Tb1 O8A 62.12(13) . . ?
O5 Tb1 O8A 141.32(13) . . ?
O7 Tb1 O8A 67.53(12) . . ?
O6 Tb1 O8A 140.93(13) . . ?
N3 Tb1 O8A 67.74(13) . . ?
O4 Tb1 O8A 104.60(12) . . ?
O1 Tb1 O8A 115.69(11) . . ?
O2 Tb1 Cu1 32.96(7) . . ?
O3 Tb1 Cu1 33.59(7) . . ?
O5 Tb1 Cu1 90.84(7) . . ?
O7 Tb1 Cu1 102.75(7) . . ?
O6 Tb1 Cu1 167.72(7) . . ?
N3 Tb1 Cu1 111.83(8) . . ?
O4 Tb1 Cu1 97.41(6) . . ?
O1 Tb1 Cu1 96.62(6) . . ?
O8A Tb1 Cu1 51.06(11) . . ?
O2 Cu1 N2 169.21(15) . . ?
O2 Cu1 O3 78.96(11) . . ?
N2 Cu1 O3 90.26(15) . . ?
O2 Cu1 N1 93.17(15) . . ?
N2 Cu1 N1 97.61(17) . . ?
O3 Cu1 N1 170.41(15) . . ?
O2 Cu1 Tb1 40.75(8) . . ?
N2 Cu1 Tb1 128.77(13) . . ?
O3 Cu1 Tb1 40.99(8) . . ?
N1 Cu1 Tb1 132.73(12) . . ?
C22 Co1 C20 88.91(16) . . ?
C22 Co1 C23 88.95(17) . . ?
C20 Co1 C23 177.86(18) . . ?
C22 Co1 C21 91.80(18) . . ?
C20 Co1 C21 92.39(16) . . ?
C23 Co1 C21 87.56(16) . . ?
C22 Co1 C24 87.9(2) . . ?
C20 Co1 C24 89.74(17) . . ?
C23 Co1 C24 90.30(18) . . ?
C21 Co1 C24 177.85(17) . . ?
C22 Co1 C25 176.11(16) . . ?
C20 Co1 C25 87.20(16) . . ?
C23 Co1 C25 94.94(17) . . ?
C21 Co1 C25 88.50(17) . . ?
C24 Co1 C25 91.9(2) . . ?
C4 O1 C1 115.2(3) . . ?
C4 O1 Tb1 115.5(2) . . ?
C1 O1 Tb1 128.4(2) . . ?
C6 O2 Cu1 128.5(3) . . ?
C6 O2 Tb1 124.9(2) . . ?
Cu1 O2 Tb1 106.29(12) . . ?
C15 O3 Cu1 128.3(3) . . ?
C15 O3 Tb1 126.3(2) . . ?
Cu1 O3 Tb1 105.42(12) . . ?
C17 O4 C19 115.5(3) . . ?
C17 O4 Tb1 117.6(2) . . ?
C19 O4 Tb1 124.2(2) . . ?
C8 N1 C9 113.5(4) . . ?
C8 N1 Cu1 123.6(3) . . ?
C9 N1 Cu1 122.9(4) . . ?
C12 N2 C11 116.4(4) . . ?
C12 N2 Cu1 125.2(3) . . ?
C11 N2 Cu1 118.3(3) . . ?
C20 N3 Tb1 167.9(3) . . ?
C4 C2 C3 119.7(4) . . ?
C5 C3 C2 120.3(4) . . ?
O1 C4 C2 124.7(4) . . ?
O1 C4 C6 114.1(3) . . ?
C2 C4 C6 121.2(4) . . ?
C3 C5 C7 120.6(4) . . ?
O2 C6 C7 123.5(4) . . ?
O2 C6 C4 118.5(3) . . ?
C7 C6 C4 117.9(4) . . ?
C6 C7 C5 120.2(4) . . ?
C6 C7 C8 121.9(4) . . ?
C5 C7 C8 117.9(4) . . ?
N1 C8 C7 129.1(4) . . ?
C10 C9 N1 114.6(5) . . ?
C11 C10 C9 116.5(6) . . ?
C10 C11 N2 111.1(5) . . ?
N2 C12 C13 127.6(4) . . ?
C15 C13 C14 118.9(4) . . ?
C15 C13 C12 122.1(4) . . ?
C14 C13 C12 118.7(4) . . ?
C16 C14 C13 120.4(4) . . ?
O3 C15 C13 122.8(4) . . ?
O3 C15 C17 118.1(4) . . ?
C13 C15 C17 119.1(4) . . ?
C14 C16 C18 120.6(4) . . ?
C18 C17 O4 125.3(4) . . ?
C18 C17 C15 121.0(4) . . ?
O4 C17 C15 113.7(3) . . ?
C17 C18 C16 119.9(4) . . ?
N3 C20 Co1 178.1(4) . . ?
N4 C21 Co1 177.3(4) . . ?
N5 C22 Co1 176.7(4) . . ?
N6 C23 Co1 175.1(4) . . ?
N7 C24 Co1 177.2(6) . . ?
N8 C25 Co1 174.4(4) . . ?

_refine_diff_density_max         0.796
_refine_diff_density_min         -0.734
_refine_diff_density_rms         0.098
####################################################################### 
# 
# 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_compound2
_database_code_depnum_ccdc_archive 'CCDC 1000394'
_audit_update_record             
;
2015-01-15 deposited with the CCDC.
2015-01-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_formula_moiety         'C25 H28 Cr Cu N8 O8 Tb, 3(H2 O)'
_chemical_formula_sum            'C25 H34 Cr Cu N8 O11 Tb'
_chemical_formula_weight         897.06

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'
Cr Cr 0.3209 0.6236 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.0818(3)
_cell_length_b                   12.1299(2)
_cell_length_c                   22.1408(5)
_cell_angle_alpha                90
_cell_angle_beta                 105.479(2)
_cell_angle_gamma                90
_cell_volume                     3385.89(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(1)
_cell_measurement_reflns_used    9858
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      30.53

_exptl_crystal_description       plate
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_crystal_density_diffrn    1.760
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1784
_exptl_absorpt_coefficient_mu    3.070
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.441
_exptl_absorpt_correction_T_max  0.564
_exptl_absorpt_process_details   
; 
R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;

_diffrn_ambient_temperature      200(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'curved graphite'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            56207
_diffrn_reflns_av_unetI/netI     0.0155
_diffrn_reflns_av_R_equivalents  0.0214
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.642
_diffrn_reflns_theta_max         30.545
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             10377
_reflns_number_gt                8686
_reflns_threshold_expression     'I > 2σ(I)'

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0475P)²+7.9155P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         10377
_refine_ls_number_parameters     435
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0339
_refine_ls_wR_factor_ref         0.0988
_refine_ls_wR_factor_gt          0.0865
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_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 0.60441(2) 0.23608(2) 0.34040(2) 0.02863(5) Uani 1 1 d . . . . .
Cu1 Cu 0.60444(5) 0.32161(4) 0.48615(2) 0.05433(16) Uani 1 1 d . . . . .
Cr1 Cr 1.03216(3) 0.26264(4) 0.33558(2) 0.02200(9) Uani 1 1 d . . . . .
O1 O 0.43876(16) 0.11349(18) 0.32075(10) 0.0283(4) Uani 1 1 d . . . . .
O2 O 0.53020(19) 0.2179(2) 0.42349(10) 0.0327(5) Uani 1 1 d . . . . .
O3 O 0.6406(2) 0.3785(2) 0.41206(11) 0.0407(6) Uani 1 1 d . . . . .
O4 O 0.66035(18) 0.41930(19) 0.30037(12) 0.0349(5) Uani 1 1 d . . . . .
O5 O 0.45480(17) 0.34021(19) 0.29529(11) 0.0322(5) Uani 1 1 d . . . . .
H5A H 0.4526 0.4037 0.2716 0.039 Uiso 1 1 d R U . . .
H5B H 0.3872 0.3249 0.2995 0.039 Uiso 1 1 d R U . . .
O6 O 0.5721(2) 0.1882(2) 0.23224(13) 0.0442(6) Uani 1 1 d . . . . .
H6A H 0.5816 0.1217 0.2119 0.053 Uiso 1 1 d R U . . .
H6B H 0.5269 0.2315 0.2008 0.053 Uiso 1 1 d R U . . .
O7 O 0.65671(18) 0.05148(19) 0.35832(12) 0.0356(5) Uani 1 1 d . . . . .
H7A H 0.6230 -0.0133 0.3402 0.043 Uiso 1 1 d R U . . .
H7B H 0.7268 0.0317 0.3788 0.043 Uiso 1 1 d R U . . .
O8A O 0.7497(4) 0.2020(4) 0.4549(3) 0.0454(11) Uani 0.6 1 d . . P A 1
H8A H 0.8052 0.2483 0.4804 0.054 Uiso 0.6 1 d R U P A 1
H8B H 0.7864 0.1391 0.4440 0.054 Uiso 0.6 1 d R U P A 1
O8B O 0.7792(8) 0.2127(7) 0.4985(5) 0.060(2) Uani 0.4 1 d . . P B 2
H8C H 0.8255 0.2208 0.5399 0.072 Uiso 0.4 1 d R U P B 2
H8D H 0.8015 0.1439 0.4844 0.072 Uiso 0.4 1 d R U P B 2
O9 O 0.8571(2) 0.0110(3) 0.43306(17) 0.0679(11) Uani 1 1 d . . . . .
H9A H 0.8822 -0.0454 0.4630 0.082 Uiso 1 1 d R U . . .
H9B H 0.9176 0.0435 0.4256 0.082 Uiso 1 1 d R U . . .
O10 O 0.9448(5) 0.2999(4) 0.5349(2) 0.1028(16) Uani 1 1 d . . . . .
H10A H 0.9368 0.3730 0.5101 0.123 Uiso 1 1 d R U . . .
H10B H 0.9906 0.2661 0.5117 0.123 Uiso 1 1 d R U . . .
O11 O 0.4341(5) 0.3030(5) 0.1479(2) 0.1051(17) Uani 1 1 d . . . . .
H11A H 0.4865 0.3555 0.1364 0.126 Uiso 1 1 d R U . . .
H11B H 0.4409 0.2492 0.1159 0.126 Uiso 1 1 d R U . . .
N1 N 0.5447(4) 0.2587(3) 0.55104(16) 0.0605(11) Uani 1 1 d . . . . .
N2 N 0.6853(4) 0.4407(3) 0.53657(17) 0.0639(12) Uani 1 1 d . . . . .
N3 N 0.7876(2) 0.2263(2) 0.33332(14) 0.0323(6) Uani 1 1 d . . . . .
N4 N 1.0572(3) 0.0219(3) 0.28116(17) 0.0456(8) Uani 1 1 d . . . . .
N5 N 0.9479(3) 0.3755(3) 0.20022(17) 0.0468(8) Uani 1 1 d . . . . .
N6 N 1.2680(2) 0.3091(3) 0.3257(2) 0.0487(8) Uani 1 1 d . . . . .
N7 N 1.0158(5) 0.5073(4) 0.3880(4) 0.115(3) Uani 1 1 d . . . . .
N8 N 1.0824(3) 0.1459(3) 0.47081(15) 0.0494(8) Uani 1 1 d . . . . .
C1 C 0.3644(3) 0.0872(3) 0.26148(16) 0.0377(7) Uani 1 1 d . . . . .
H1A H 0.3669 0.0079 0.2535 0.057 Uiso 1 1 calc R U . . .
H1B H 0.3832 0.1281 0.2278 0.057 Uiso 1 1 calc R U . . .
H1C H 0.2926 0.1076 0.2629 0.057 Uiso 1 1 calc R U . . .
C2 C 0.3299(3) 0.0074(3) 0.37412(19) 0.0444(9) Uani 1 1 d . . . . .
H2 H 0.2957 -0.0318 0.3371 0.053 Uiso 1 1 calc R U . . .
C3 C 0.3028(3) -0.0126(4) 0.4302(2) 0.0590(12) Uani 1 1 d . . . . .
H3 H 0.2503 -0.0661 0.4312 0.071 Uiso 1 1 calc R U . . .
C4 C 0.4068(2) 0.0848(3) 0.37343(15) 0.0287(6) Uani 1 1 d . . . . .
C5 C 0.3507(3) 0.0436(4) 0.4831(2) 0.0527(11) Uani 1 1 d . . . . .
H5C H 0.3317 0.0287 0.5208 0.063 Uiso 1 1 calc R U . . .
C6 C 0.4577(2) 0.1437(3) 0.42753(15) 0.0297(6) Uani 1 1 d . . . . .
C7 C 0.4284(3) 0.1236(3) 0.48282(17) 0.0399(8) Uani 1 1 d . . . . .
C8 C 0.4762(4) 0.1804(4) 0.54084(18) 0.0517(10) Uani 1 1 d . . . . .
H8E H 0.4540 0.1566 0.5762 0.062 Uiso 1 1 calc R U . . .
C9 C 0.5819(8) 0.2947(6) 0.6178(2) 0.106(3) Uani 1 1 d . . . . .
H9C H 0.5223 0.2873 0.6372 0.127 Uiso 1 1 calc R U . . .
H9D H 0.6390 0.2443 0.6402 0.127 Uiso 1 1 calc R U . . .
C10 C 0.6214(5) 0.4074(6) 0.6267(2) 0.0747(16) Uani 1 1 d . . . . .
H10C H 0.5638 0.4575 0.6046 0.090 Uiso 1 1 calc R U . . .
H10D H 0.6377 0.4249 0.6720 0.090 Uiso 1 1 calc R U . . .
C11 C 0.7130(5) 0.4312(5) 0.6060(2) 0.0783(18) Uani 1 1 d . . . . .
H11C H 0.7660 0.3718 0.6198 0.094 Uiso 1 1 calc R U . . .
H11D H 0.7450 0.5011 0.6250 0.094 Uiso 1 1 calc R U . . .
C12 C 0.7135(5) 0.5292(4) 0.5141(2) 0.0731(17) Uani 1 1 d . . . . .
H12 H 0.7440 0.5844 0.5440 0.088 Uiso 1 1 calc R U . . .
C13 C 0.7055(4) 0.5566(3) 0.4502(2) 0.0519(11) Uani 1 1 d . . . . .
C14 C 0.7404(4) 0.6618(4) 0.4362(2) 0.0585(12) Uani 1 1 d . . . . .
H14 H 0.7603 0.7157 0.4684 0.070 Uiso 1 1 calc R U . . .
C15 C 0.6761(3) 0.4780(3) 0.40280(17) 0.0372(7) Uani 1 1 d . . . . .
C16 C 0.7456(4) 0.6865(3) 0.3770(2) 0.0570(12) Uani 1 1 d . . . . .
H16 H 0.7681 0.7577 0.3680 0.068 Uiso 1 1 calc R U . . .
C17 C 0.6856(2) 0.5043(3) 0.34277(17) 0.0336(7) Uani 1 1 d . . . . .
C18 C 0.7181(3) 0.6081(3) 0.3301(2) 0.0461(9) Uani 1 1 d . . . . .
H18 H 0.7216 0.6257 0.2889 0.055 Uiso 1 1 calc R U . . .
C19 C 0.6969(3) 0.4311(3) 0.2448(2) 0.0471(9) Uani 1 1 d . . . . .
H19A H 0.6569 0.4899 0.2185 0.071 Uiso 1 1 calc R U . . .
H19B H 0.6863 0.3616 0.2214 0.071 Uiso 1 1 calc R U . . .
H19C H 0.7726 0.4498 0.2568 0.071 Uiso 1 1 calc R U . . .
C20 C 0.8753(2) 0.2365(2) 0.33393(15) 0.0264(5) Uani 1 1 d . . . . .
C21 C 1.0449(2) 0.1082(3) 0.29889(15) 0.0296(6) Uani 1 1 d . . . . .
C22 C 0.9795(3) 0.3315(3) 0.24761(18) 0.0353(7) Uani 1 1 d . . . . .
C23 C 1.1856(2) 0.2909(3) 0.33219(17) 0.0312(6) Uani 1 1 d . . . . .
C24 C 1.0229(3) 0.4187(3) 0.3714(3) 0.0548(11) Uani 1 1 d . . . . .
C25 C 1.0704(2) 0.1905(3) 0.42380(15) 0.0316(6) Uani 1 1 d . . . . .


_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 O3 2.308(3) . ?
Tb1 O2 2.309(2) . ?
Tb1 O5 2.320(2) . ?
Tb1 O7 2.344(2) . ?
Tb1 O6 2.390(3) . ?
Tb1 N3 2.446(3) . ?
Tb1 O1 2.568(2) . ?
Tb1 O4 2.570(2) . ?
Tb1 O8A 2.763(5) . ?
Tb1 Cu1 3.3895(5) . ?
Cu1 O2 1.931(2) . ?
Cu1 O3 1.951(2) . ?
Cu1 N2 1.955(4) . ?
Cu1 N1 1.964(4) . ?
Cr1 C23 2.057(3) . ?
Cr1 C22 2.062(3) . ?
Cr1 C21 2.067(3) . ?
Cr1 C20 2.067(3) . ?
Cr1 C24 2.069(4) . ?
Cr1 C25 2.076(3) . ?
O1 C4 1.384(4) . ?
O1 C1 1.446(4) . ?
O2 C6 1.328(4) . ?
O3 C15 1.329(4) . ?
O4 C17 1.374(4) . ?
O4 C19 1.441(4) . ?
N1 C8 1.284(6) . ?
N1 C9 1.492(6) . ?
N2 C12 1.278(6) . ?
N2 C11 1.486(6) . ?
N3 C20 1.150(4) . ?
N4 C21 1.144(4) . ?
N5 C22 1.151(5) . ?
N6 C23 1.146(4) . ?
N7 C24 1.147(6) . ?
N8 C25 1.146(5) . ?
C2 C4 1.380(4) . ?
C2 C3 1.401(6) . ?
C3 C5 1.354(7) . ?
C4 C6 1.401(4) . ?
C5 C7 1.406(5) . ?
C6 C7 1.399(5) . ?
C7 C8 1.445(6) . ?
C9 C10 1.456(9) . ?
C10 C11 1.422(9) . ?
C12 C13 1.429(7) . ?
C13 C15 1.394(5) . ?
C13 C14 1.417(5) . ?
C14 C16 1.364(7) . ?
C15 C17 1.404(5) . ?
C16 C18 1.384(7) . ?
C17 C18 1.381(5) . ?

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
O3 Tb1 O2 64.94(8) . . ?
O3 Tb1 O5 83.30(9) . . ?
O2 Tb1 O5 84.79(8) . . ?
O3 Tb1 O7 126.99(9) . . ?
O2 Tb1 O7 86.55(9) . . ?
O5 Tb1 O7 140.15(8) . . ?
O3 Tb1 O6 145.08(9) . . ?
O2 Tb1 O6 140.88(9) . . ?
O5 Tb1 O6 78.32(9) . . ?
O7 Tb1 O6 84.43(10) . . ?
O3 Tb1 N3 93.17(10) . . ?
O2 Tb1 N3 132.39(9) . . ?
O5 Tb1 N3 136.66(8) . . ?
O7 Tb1 N3 73.62(9) . . ?
O6 Tb1 N3 80.70(10) . . ?
O3 Tb1 O1 124.00(8) . . ?
O2 Tb1 O1 64.17(7) . . ?
O5 Tb1 O1 70.45(7) . . ?
O7 Tb1 O1 70.76(7) . . ?
O6 Tb1 O1 76.92(8) . . ?
N3 Tb1 O1 139.30(9) . . ?
O3 Tb1 O4 64.19(8) . . ?
O2 Tb1 O4 125.19(8) . . ?
O5 Tb1 O4 70.48(7) . . ?
O7 Tb1 O4 141.93(8) . . ?
O6 Tb1 O4 81.68(9) . . ?
N3 Tb1 O4 69.25(8) . . ?
O1 Tb1 O4 138.36(7) . . ?
O3 Tb1 O8A 61.09(13) . . ?
O2 Tb1 O8A 65.65(12) . . ?
O5 Tb1 O8A 140.47(14) . . ?
O7 Tb1 O8A 66.65(13) . . ?
O6 Tb1 O8A 140.99(13) . . ?
N3 Tb1 O8A 66.76(13) . . ?
O1 Tb1 O8A 114.32(11) . . ?
O4 Tb1 O8A 104.83(12) . . ?
O3 Tb1 Cu1 33.74(6) . . ?
O2 Tb1 Cu1 33.25(5) . . ?
O5 Tb1 Cu1 91.66(6) . . ?
O7 Tb1 Cu1 101.85(6) . . ?
O6 Tb1 Cu1 169.58(6) . . ?
N3 Tb1 Cu1 108.94(7) . . ?
O1 Tb1 Cu1 97.14(5) . . ?
O4 Tb1 Cu1 97.81(6) . . ?
O8A Tb1 Cu1 49.27(12) . . ?
O2 Cu1 O3 79.33(10) . . ?
O2 Cu1 N2 169.45(14) . . ?
O3 Cu1 N2 90.18(15) . . ?
O2 Cu1 N1 92.88(13) . . ?
O3 Cu1 N1 170.37(15) . . ?
N2 Cu1 N1 97.45(17) . . ?
O2 Cu1 Tb1 40.94(7) . . ?
O3 Cu1 Tb1 41.07(7) . . ?
N2 Cu1 Tb1 129.24(14) . . ?
N1 Cu1 Tb1 132.72(12) . . ?
C23 Cr1 C22 88.93(13) . . ?
C23 Cr1 C21 87.42(12) . . ?
C22 Cr1 C21 92.16(14) . . ?
C23 Cr1 C20 176.91(14) . . ?
C22 Cr1 C20 88.03(12) . . ?
C21 Cr1 C20 92.16(12) . . ?
C23 Cr1 C24 91.08(14) . . ?
C22 Cr1 C24 87.28(19) . . ?
C21 Cr1 C24 178.40(14) . . ?
C20 Cr1 C24 89.31(14) . . ?
C23 Cr1 C25 96.44(13) . . ?
C22 Cr1 C25 174.62(12) . . ?
C21 Cr1 C25 87.89(13) . . ?
C20 Cr1 C25 86.60(12) . . ?
C24 Cr1 C25 92.81(18) . . ?
C4 O1 C1 115.3(2) . . ?
C4 O1 Tb1 115.68(17) . . ?
C1 O1 Tb1 127.96(19) . . ?
C6 O2 Cu1 128.6(2) . . ?
C6 O2 Tb1 125.3(2) . . ?
Cu1 O2 Tb1 105.81(10) . . ?
C15 O3 Cu1 128.6(2) . . ?
C15 O3 Tb1 126.2(2) . . ?
Cu1 O3 Tb1 105.18(10) . . ?
C17 O4 C19 115.7(3) . . ?
C17 O4 Tb1 116.88(19) . . ?
C19 O4 Tb1 124.8(2) . . ?
C8 N1 C9 114.7(4) . . ?
C8 N1 Cu1 123.7(3) . . ?
C9 N1 Cu1 121.5(4) . . ?
C12 N2 C11 116.8(4) . . ?
C12 N2 Cu1 124.5(3) . . ?
C11 N2 Cu1 118.6(3) . . ?
C20 N3 Tb1 170.2(3) . . ?
C4 C2 C3 119.1(4) . . ?
C5 C3 C2 120.7(4) . . ?
C2 C4 O1 124.4(3) . . ?
C2 C4 C6 121.3(3) . . ?
O1 C4 C6 114.3(2) . . ?
C3 C5 C7 120.8(4) . . ?
O2 C6 C7 123.0(3) . . ?
O2 C6 C4 118.2(3) . . ?
C7 C6 C4 118.7(3) . . ?
C6 C7 C5 119.4(4) . . ?
C6 C7 C8 122.7(3) . . ?
C5 C7 C8 117.9(4) . . ?
N1 C8 C7 128.7(4) . . ?
C10 C9 N1 114.8(4) . . ?
C11 C10 C9 116.5(6) . . ?
C10 C11 N2 110.9(5) . . ?
N2 C12 C13 128.9(4) . . ?
C15 C13 C14 119.4(4) . . ?
C15 C13 C12 121.3(4) . . ?
C14 C13 C12 118.9(4) . . ?
C16 C14 C13 120.7(4) . . ?
O3 C15 C13 122.8(3) . . ?
O3 C15 C17 118.4(3) . . ?
C13 C15 C17 118.8(3) . . ?
C14 C16 C18 120.1(4) . . ?
O4 C17 C18 125.2(4) . . ?
O4 C17 C15 114.2(3) . . ?
C18 C17 C15 120.6(4) . . ?
C17 C18 C16 120.4(4) . . ?
N3 C20 Cr1 177.3(3) . . ?
N4 C21 Cr1 176.1(3) . . ?
N5 C22 Cr1 175.7(3) . . ?
N6 C23 Cr1 174.9(4) . . ?
N7 C24 Cr1 176.3(6) . . ?
N8 C25 Cr1 173.6(3) . . ?

_refine_diff_density_max         1.873
_refine_diff_density_min         -2.816
_refine_diff_density_rms         0.117
####################################################################### 
# 
# 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_compound3
_database_code_depnum_ccdc_archive 'CCDC 1000395'
_audit_update_record             
;
2015-01-15 deposited with the CCDC.
2015-01-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_formula_moiety         'C25 H28 Cu Fe N8 O8 Tb, 3(H2 O)'
_chemical_formula_sum            'C25 H34 Cu Fe N8 O11 Tb'
_chemical_formula_weight         900.91

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'
Fe Fe 0.3463 0.8444 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.8562(3)
_cell_length_b                   11.9304(3)
_cell_length_c                   22.1909(5)
_cell_angle_alpha                90
_cell_angle_beta                 105.493(2)
_cell_angle_gamma                90
_cell_volume                     3279.95(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(1)
_cell_measurement_reflns_used    9775
_cell_measurement_theta_min      2.56
_cell_measurement_theta_max      30.50

_exptl_crystal_description       plate
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.05
_exptl_crystal_density_diffrn    1.824
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1792
_exptl_absorpt_coefficient_mu    3.280
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.055
_exptl_absorpt_correction_T_max  0.100
_exptl_absorpt_process_details   
; 
R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;

_diffrn_ambient_temperature      200(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'curved graphite'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            56260
_diffrn_reflns_av_unetI/netI     0.0152
_diffrn_reflns_av_R_equivalents  0.0225
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.665
_diffrn_reflns_theta_max         30.587
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10028
_reflns_number_gt                8834
_reflns_threshold_expression     'I > 2σ(I)'

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0388P)²+4.7599P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         10028
_refine_ls_number_parameters     435
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0337
_refine_ls_R_factor_gt           0.0273
_refine_ls_wR_factor_ref         0.0804
_refine_ls_wR_factor_gt          0.0712
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.003
_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 0.60585(2) 0.23501(2) 0.34091(2) 0.02741(4) Uani 1 1 d . . . . .
Cu1 Cu 0.60231(4) 0.32354(3) 0.48600(2) 0.04473(10) Uani 1 1 d . . . . .
Fe1 Fe 1.02940(3) 0.26114(3) 0.33397(2) 0.02390(7) Uani 1 1 d . . . . .
O1 O 0.43599(13) 0.11152(15) 0.32054(8) 0.0290(3) Uani 1 1 d . . . . .
O2 O 0.52829(16) 0.21780(16) 0.42328(9) 0.0321(4) Uani 1 1 d . . . . .
O3 O 0.64058(17) 0.38079(16) 0.41225(9) 0.0367(4) Uani 1 1 d . . . . .
O4 O 0.66188(15) 0.42140(16) 0.30112(9) 0.0319(4) Uani 1 1 d . . . . .
O5 O 0.45270(14) 0.34109(16) 0.29529(9) 0.0319(4) Uani 1 1 d . . . . .
H5A H 0.4504 0.4053 0.2721 0.038 Uiso 1 1 d R U . . .
H5B H 0.3842 0.3252 0.2984 0.038 Uiso 1 1 d R U . . .
O6 O 0.57172(17) 0.1860(2) 0.23281(10) 0.0426(5) Uani 1 1 d . . . . .
H6A H 0.5843 0.1160 0.2175 0.051 Uiso 1 1 d R U . . .
H6B H 0.5249 0.2240 0.1994 0.051 Uiso 1 1 d R U . . .
O7 O 0.65671(15) 0.04638(16) 0.35860(10) 0.0353(4) Uani 1 1 d . . . . .
H7A H 0.7288 0.0264 0.3757 0.042 Uiso 1 1 d R U . . .
H7B H 0.6221 -0.0170 0.3387 0.042 Uiso 1 1 d R U . . .
O8A O 0.7537(3) 0.2008(3) 0.45421(19) 0.0481(8) Uani 0.7 1 d . . P A 1
H8A H 0.8099 0.2481 0.4816 0.058 Uiso 0.7 1 d R U P A 1
H8B H 0.7969 0.1371 0.4476 0.058 Uiso 0.7 1 d R U P A 1
O8B O 0.7866(9) 0.2166(9) 0.5000(6) 0.069(3) Uani 0.3 1 d . . P B 2
H8C H 0.8265 0.2205 0.5430 0.083 Uiso 0.3 1 d R U P B 2
H8D H 0.7992 0.1414 0.4879 0.083 Uiso 0.3 1 d R U P B 2
O9 O 0.8615(2) 0.0008(3) 0.43374(13) 0.0656(8) Uani 1 1 d . . . . .
H9A H 0.8844 -0.0496 0.4671 0.079 Uiso 1 1 d R U . . .
H9B H 0.9234 0.0298 0.4254 0.079 Uiso 1 1 d R U . . .
O10 O 0.9451(4) 0.3052(4) 0.53360(19) 0.0987(13) Uani 1 1 d . . . . .
H10A H 0.9389 0.3819 0.5090 0.118 Uiso 1 1 d R U . . .
H10B H 1.0014 0.2833 0.5126 0.118 Uiso 1 1 d R U . . .
O11 O 0.4389(4) 0.3061(4) 0.14714(17) 0.1101(16) Uani 1 1 d . . . . .
H11A H 0.4898 0.3672 0.1387 0.132 Uiso 1 1 d R U . . .
H11B H 0.4542 0.2612 0.1134 0.132 Uiso 1 1 d R U . . .
N1 N 0.5405(3) 0.2593(3) 0.55071(13) 0.0516(7) Uani 1 1 d . . . . .
N2 N 0.6848(3) 0.4437(3) 0.53668(13) 0.0542(8) Uani 1 1 d . . . . .
N3 N 0.79155(18) 0.2245(2) 0.33267(12) 0.0338(5) Uani 1 1 d . . . . .
N4 N 1.0557(2) 0.0273(2) 0.28076(13) 0.0436(6) Uani 1 1 d . . . . .
N5 N 0.9511(2) 0.3721(2) 0.20428(14) 0.0478(6) Uani 1 1 d . . . . .
N6 N 1.2608(2) 0.3070(2) 0.32529(15) 0.0459(6) Uani 1 1 d . . . . .
N7 N 1.0141(4) 0.4994(3) 0.3853(3) 0.113(2) Uani 1 1 d . . . . .
N8 N 1.0789(2) 0.1472(3) 0.46358(12) 0.0497(7) Uani 1 1 d . . . . .
C1 C 0.3598(2) 0.0859(3) 0.26127(13) 0.0379(6) Uani 1 1 d . . . . .
H1A H 0.3606 0.0051 0.2534 0.057 Uiso 1 1 calc R U . . .
H1B H 0.3801 0.1265 0.2277 0.057 Uiso 1 1 calc R U . . .
H1C H 0.2872 0.1087 0.2625 0.057 Uiso 1 1 calc R U . . .
C2 C 0.3261(2) 0.0023(3) 0.37333(16) 0.0426(7) Uani 1 1 d . . . . .
H2 H 0.2920 -0.0373 0.3362 0.051 Uiso 1 1 calc R U . . .
C3 C 0.2980(3) -0.0196(3) 0.42906(18) 0.0549(9) Uani 1 1 d . . . . .
H3 H 0.2453 -0.0750 0.4298 0.066 Uiso 1 1 calc R U . . .
C4 C 0.40367(19) 0.0818(2) 0.37305(12) 0.0290(5) Uani 1 1 d . . . . .
C5 C 0.3460(3) 0.0383(3) 0.48219(17) 0.0500(8) Uani 1 1 d . . . . .
H5C H 0.3264 0.0228 0.5197 0.060 Uiso 1 1 calc R U . . .
C6 C 0.45473(19) 0.1419(2) 0.42706(12) 0.0297(5) Uani 1 1 d . . . . .
C7 C 0.4242(2) 0.1208(3) 0.48208(14) 0.0376(6) Uani 1 1 d . . . . .
C8 C 0.4721(3) 0.1792(3) 0.54009(15) 0.0473(7) Uani 1 1 d . . . . .
H8E H 0.4493 0.1544 0.5752 0.057 Uiso 1 1 calc R U . . .
C9 C 0.5747(5) 0.2961(5) 0.61689(17) 0.0847(17) Uani 1 1 d . . . . .
H9C H 0.5122 0.2898 0.6348 0.102 Uiso 1 1 calc R U . . .
H9D H 0.6313 0.2444 0.6404 0.102 Uiso 1 1 calc R U . . .
C10 C 0.6168(4) 0.4120(4) 0.62639(16) 0.0646(11) Uani 1 1 d . . . . .
H10C H 0.5592 0.4637 0.6039 0.078 Uiso 1 1 calc R U . . .
H10D H 0.6327 0.4300 0.6715 0.078 Uiso 1 1 calc R U . . .
C11 C 0.7126(4) 0.4337(4) 0.60596(16) 0.0645(11) Uani 1 1 d . . . . .
H11C H 0.7648 0.3718 0.6197 0.077 Uiso 1 1 calc R U . . .
H11D H 0.7469 0.5039 0.6253 0.077 Uiso 1 1 calc R U . . .
C12 C 0.7151(3) 0.5341(3) 0.51479(17) 0.0579(10) Uani 1 1 d . . . . .
H12 H 0.7460 0.5900 0.5447 0.069 Uiso 1 1 calc R U . . .
C13 C 0.7081(3) 0.5610(3) 0.45094(15) 0.0432(7) Uani 1 1 d . . . . .
C14 C 0.7448(3) 0.6677(3) 0.43727(17) 0.0496(8) Uani 1 1 d . . . . .
H14 H 0.7661 0.7219 0.4696 0.060 Uiso 1 1 calc R U . . .
C15 C 0.6779(2) 0.4816(2) 0.40352(13) 0.0330(5) Uani 1 1 d . . . . .
C16 C 0.7497(3) 0.6933(3) 0.37813(19) 0.0512(8) Uani 1 1 d . . . . .
H16 H 0.7726 0.7656 0.3693 0.061 Uiso 1 1 calc R U . . .
C17 C 0.68796(19) 0.5084(2) 0.34352(13) 0.0303(5) Uani 1 1 d . . . . .
C18 C 0.7211(2) 0.6133(3) 0.33068(16) 0.0416(6) Uani 1 1 d . . . . .
H18 H 0.7246 0.6313 0.2895 0.050 Uiso 1 1 calc R U . . .
C19 C 0.6998(3) 0.4333(3) 0.24589(15) 0.0422(7) Uani 1 1 d . . . . .
H19A H 0.6605 0.4943 0.2200 0.063 Uiso 1 1 calc R U . . .
H19B H 0.6876 0.3632 0.2220 0.063 Uiso 1 1 calc R U . . .
H19C H 0.7772 0.4506 0.2581 0.063 Uiso 1 1 calc R U . . .
C20 C 0.88048(19) 0.2365(2) 0.33297(12) 0.0271(4) Uani 1 1 d . . . . .
C21 C 1.04357(19) 0.1145(2) 0.29942(12) 0.0289(5) Uani 1 1 d . . . . .
C22 C 0.9815(2) 0.3279(2) 0.25199(14) 0.0358(6) Uani 1 1 d . . . . .
C23 C 1.1763(2) 0.2885(2) 0.33090(14) 0.0309(5) Uani 1 1 d . . . . .
C24 C 1.0206(3) 0.4097(3) 0.3680(2) 0.0550(9) Uani 1 1 d . . . . .
C25 C 1.0658(2) 0.1915(2) 0.41596(12) 0.0325(5) Uani 1 1 d . . . . .


_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 O2 2.3133(19) . ?
Tb1 O3 2.3135(19) . ?
Tb1 O5 2.3320(18) . ?
Tb1 O7 2.3471(19) . ?
Tb1 O6 2.393(2) . ?
Tb1 N3 2.446(2) . ?
Tb1 O4 2.5657(18) . ?
Tb1 O1 2.5722(17) . ?
Tb1 O8A 2.747(4) . ?
Tb1 Cu1 3.4003(4) . ?
Cu1 O2 1.9304(19) . ?
Cu1 N2 1.951(3) . ?
Cu1 O3 1.9538(19) . ?
Cu1 N1 1.972(3) . ?
Fe1 C22 1.930(3) . ?
Fe1 C20 1.931(2) . ?
Fe1 C23 1.936(2) . ?
Fe1 C21 1.938(3) . ?
Fe1 C25 1.940(3) . ?
Fe1 C24 1.941(3) . ?
O1 C4 1.384(3) . ?
O1 C1 1.447(3) . ?
O2 C6 1.328(3) . ?
O3 C15 1.328(3) . ?
O4 C17 1.381(3) . ?
O4 C19 1.442(3) . ?
N1 C8 1.278(5) . ?
N1 C9 1.483(5) . ?
N2 C12 1.285(5) . ?
N2 C11 1.487(4) . ?
N3 C20 1.150(3) . ?
N4 C21 1.146(4) . ?
N5 C22 1.154(4) . ?
N6 C23 1.146(3) . ?
N7 C24 1.148(5) . ?
N8 C25 1.153(4) . ?
C2 C4 1.378(3) . ?
C2 C3 1.402(5) . ?
C3 C5 1.363(5) . ?
C4 C6 1.400(4) . ?
C5 C7 1.408(4) . ?
C6 C7 1.401(4) . ?
C7 C8 1.448(5) . ?
C9 C10 1.479(7) . ?
C10 C11 1.445(6) . ?
C12 C13 1.432(5) . ?
C13 C15 1.391(4) . ?
C13 C14 1.419(4) . ?
C14 C16 1.365(5) . ?
C15 C17 1.408(4) . ?
C16 C18 1.395(5) . ?
C17 C18 1.376(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Tb1 O3 64.61(7) . . ?
O2 Tb1 O5 84.21(7) . . ?
O3 Tb1 O5 82.84(7) . . ?
O2 Tb1 O7 86.69(7) . . ?
O3 Tb1 O7 127.74(7) . . ?
O5 Tb1 O7 139.30(7) . . ?
O2 Tb1 O6 140.18(7) . . ?
O3 Tb1 O6 145.08(8) . . ?
O5 Tb1 O6 77.88(7) . . ?
O7 Tb1 O6 84.35(8) . . ?
O2 Tb1 N3 133.62(8) . . ?
O3 Tb1 N3 94.35(8) . . ?
O5 Tb1 N3 136.32(7) . . ?
O7 Tb1 N3 74.30(7) . . ?
O6 Tb1 N3 80.43(8) . . ?
O2 Tb1 O4 124.66(6) . . ?
O3 Tb1 O4 64.11(6) . . ?
O5 Tb1 O4 70.27(6) . . ?
O7 Tb1 O4 142.87(6) . . ?
O6 Tb1 O4 81.96(7) . . ?
N3 Tb1 O4 69.48(7) . . ?
O2 Tb1 O1 64.09(6) . . ?
O3 Tb1 O1 123.39(7) . . ?
O5 Tb1 O1 69.87(6) . . ?
O7 Tb1 O1 70.47(6) . . ?
O6 Tb1 O1 76.35(7) . . ?
N3 Tb1 O1 139.23(7) . . ?
O4 Tb1 O1 137.66(6) . . ?
O2 Tb1 O8A 66.58(9) . . ?
O3 Tb1 O8A 61.68(10) . . ?
O5 Tb1 O8A 140.84(10) . . ?
O7 Tb1 O8A 67.09(10) . . ?
O6 Tb1 O8A 141.06(10) . . ?
N3 Tb1 O8A 67.07(10) . . ?
O4 Tb1 O8A 104.75(9) . . ?
O1 Tb1 O8A 115.02(8) . . ?
O2 Tb1 Cu1 33.05(5) . . ?
O3 Tb1 Cu1 33.65(5) . . ?
O5 Tb1 Cu1 91.10(5) . . ?
O7 Tb1 Cu1 102.30(5) . . ?
O6 Tb1 Cu1 168.48(5) . . ?
N3 Tb1 Cu1 110.30(6) . . ?
O4 Tb1 Cu1 97.62(4) . . ?
O1 Tb1 Cu1 96.82(4) . . ?
O8A Tb1 Cu1 50.25(8) . . ?
O2 Cu1 N2 169.42(11) . . ?
O2 Cu1 O3 79.07(8) . . ?
N2 Cu1 O3 90.36(11) . . ?
O2 Cu1 N1 93.10(10) . . ?
N2 Cu1 N1 97.39(13) . . ?
O3 Cu1 N1 170.49(11) . . ?
O2 Cu1 Tb1 40.80(6) . . ?
N2 Cu1 Tb1 129.14(10) . . ?
O3 Cu1 Tb1 41.01(6) . . ?
N1 Cu1 Tb1 132.73(9) . . ?
C22 Fe1 C20 89.20(11) . . ?
C22 Fe1 C23 88.06(11) . . ?
C20 Fe1 C23 177.25(12) . . ?
C22 Fe1 C21 92.26(12) . . ?
C20 Fe1 C21 93.20(10) . . ?
C23 Fe1 C21 86.70(10) . . ?
C22 Fe1 C25 175.50(11) . . ?
C20 Fe1 C25 86.31(11) . . ?
C23 Fe1 C25 96.43(11) . . ?
C21 Fe1 C25 87.70(11) . . ?
C22 Fe1 C24 87.32(17) . . ?
C20 Fe1 C24 89.01(12) . . ?
C23 Fe1 C24 91.08(12) . . ?
C21 Fe1 C24 177.75(12) . . ?
C25 Fe1 C24 92.89(16) . . ?
C4 O1 C1 115.4(2) . . ?
C4 O1 Tb1 115.50(14) . . ?
C1 O1 Tb1 128.10(16) . . ?
C6 O2 Cu1 128.47(17) . . ?
C6 O2 Tb1 125.10(17) . . ?
Cu1 O2 Tb1 106.15(8) . . ?
C15 O3 Cu1 128.33(18) . . ?
C15 O3 Tb1 126.32(17) . . ?
Cu1 O3 Tb1 105.34(8) . . ?
C17 O4 C19 115.4(2) . . ?
C17 O4 Tb1 117.16(15) . . ?
C19 O4 Tb1 124.59(17) . . ?
C8 N1 C9 114.3(3) . . ?
C8 N1 Cu1 123.2(2) . . ?
C9 N1 Cu1 122.4(3) . . ?
C12 N2 C11 116.4(3) . . ?
C12 N2 Cu1 124.9(2) . . ?
C11 N2 Cu1 118.7(3) . . ?
C20 N3 Tb1 169.0(2) . . ?
C4 C2 C3 119.3(3) . . ?
C5 C3 C2 120.4(3) . . ?
C2 C4 O1 124.1(3) . . ?
C2 C4 C6 121.6(3) . . ?
O1 C4 C6 114.3(2) . . ?
C3 C5 C7 120.7(3) . . ?
O2 C6 C4 118.3(2) . . ?
O2 C6 C7 123.2(2) . . ?
C4 C6 C7 118.5(2) . . ?
C6 C7 C5 119.6(3) . . ?
C6 C7 C8 122.5(3) . . ?
C5 C7 C8 117.9(3) . . ?
N1 C8 C7 129.1(3) . . ?
C10 C9 N1 114.8(3) . . ?
C11 C10 C9 115.6(4) . . ?
C10 C11 N2 110.4(3) . . ?
N2 C12 C13 128.1(3) . . ?
C15 C13 C14 119.4(3) . . ?
C15 C13 C12 121.8(3) . . ?
C14 C13 C12 118.4(3) . . ?
C16 C14 C13 120.6(3) . . ?
O3 C15 C13 123.0(3) . . ?
O3 C15 C17 118.1(2) . . ?
C13 C15 C17 118.9(2) . . ?
C14 C16 C18 120.2(3) . . ?
C18 C17 O4 125.1(3) . . ?
C18 C17 C15 120.9(3) . . ?
O4 C17 C15 114.0(2) . . ?
C17 C18 C16 119.9(3) . . ?
N3 C20 Fe1 178.4(2) . . ?
N4 C21 Fe1 177.3(3) . . ?
N5 C22 Fe1 176.7(3) . . ?
N6 C23 Fe1 175.7(3) . . ?
N7 C24 Fe1 176.7(5) . . ?
N8 C25 Fe1 174.4(2) . . ?

_refine_diff_density_max         1.395
_refine_diff_density_min         -1.638
_refine_diff_density_rms         0.100
####################################################################### 
# 
# 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_compound4
_database_code_depnum_ccdc_archive 'CCDC 1000396'
_audit_update_record             
;
2015-01-15 deposited with the CCDC.
2015-01-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_formula_moiety         'C48 H52 Co2 Cu2 N16 O16 Tb2, 7(H2 O)'
_chemical_formula_sum            'C48 H66 Co2 Cu2 N16 O23 Tb2'
_chemical_formula_weight         1797.95

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'
Co Co 0.3494 0.9721 '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      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                   25.5005(6)
_cell_length_b                   11.9284(3)
_cell_length_c                   22.7251(6)
_cell_angle_alpha                90
_cell_angle_beta                 108.726(2)
_cell_angle_gamma                90
_cell_volume                     6546.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(1)
_cell_measurement_reflns_used    9837
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      30.53

_exptl_crystal_description       bar
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_crystal_density_diffrn    1.824
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3568
_exptl_absorpt_coefficient_mu    3.350
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.666
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   
; 
R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;

_diffrn_ambient_temperature      200(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'curved graphite'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            195944
_diffrn_reflns_av_unetI/netI     0.0142
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.092
_diffrn_reflns_theta_max         30.600
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             20101
_reflns_number_gt                17104
_reflns_threshold_expression     'I > 2σ(I)'

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

_refine_special_details          
;
 The second ligand is slightly disordered. This disorder, however, was too small
 to be properly modelled. This results in large but regular thermal displacement
 parameters in one direction logical for a more or less planar molecule rotating
 around the Tb-Tb axis. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0212P)²+20.4789P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         20101
_refine_ls_number_parameters     842
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0282
_refine_ls_wR_factor_ref         0.0702
_refine_ls_wR_factor_gt          0.0623
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_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 0.36494(2) 0.25259(2) 0.35320(2) 0.01733(3) Uani 1 1 d . . . . .
Tb2 Tb -0.13102(2) 0.21274(2) 0.37024(2) 0.01821(3) Uani 1 1 d . . . . .
Cu1 Cu 0.45410(2) 0.17826(3) 0.49043(2) 0.02606(7) Uani 1 1 d . . . . .
Cu2 Cu -0.02756(2) 0.36649(4) 0.35314(3) 0.04265(11) Uani 1 1 d . . . . .
Co1 Co 0.14574(2) 0.23233(3) 0.33170(2) 0.01658(6) Uani 1 1 d . . . . .
Co2 Co -0.35285(2) 0.23593(3) 0.32651(2) 0.01554(6) Uani 1 1 d . . . . .
O1 O 0.44103(8) 0.38354(17) 0.32429(10) 0.0262(4) Uani 1 1 d . . . . .
O2 O 0.45097(8) 0.28419(17) 0.42715(9) 0.0247(4) Uani 1 1 d . . . . .
O3 O 0.39651(9) 0.10725(17) 0.42692(10) 0.0273(4) Uani 1 1 d . . . . .
O4 O 0.31858(8) 0.05021(17) 0.33010(10) 0.0274(4) Uani 1 1 d . . . . .
O5 O 0.32311(9) 0.2817(2) 0.24563(10) 0.0343(5) Uani 1 1 d . . . . .
H5A H 0.2885 0.3157 0.2251 0.041 Uiso 1 1 d R U . . .
H5B H 0.3292 0.2414 0.2124 0.041 Uiso 1 1 d R U . . .
O6 O 0.41811(8) 0.15020(17) 0.30612(10) 0.0275(4) Uani 1 1 d . . . . .
H6A H 0.4541 0.1677 0.3098 0.033 Uiso 1 1 d R U . . .
H6B H 0.4084 0.0841 0.2838 0.033 Uiso 1 1 d R U . . .
O7 O 0.34785(9) 0.28933(18) 0.45483(10) 0.0287(4) Uani 1 1 d . . . . .
H7A H 0.3304 0.3572 0.4585 0.034 Uiso 1 1 d R U . . .
H7B H 0.3308 0.2374 0.4738 0.034 Uiso 1 1 d R U . . .
O8 O 0.34789(9) 0.44581(17) 0.36134(10) 0.0274(4) Uani 1 1 d . . . . .
H8A H 0.3246 0.4745 0.3812 0.033 Uiso 1 1 d R U . . .
H8B H 0.3572 0.5019 0.3379 0.033 Uiso 1 1 d R U . . .
O9 O -0.17283(10) 0.1572(3) 0.25579(10) 0.0429(6) Uani 1 1 d . . . . .
O10 O -0.09384(10) 0.2974(2) 0.30236(10) 0.0347(5) Uani 1 1 d . . . . .
O11 O -0.04494(8) 0.29203(19) 0.41908(10) 0.0282(4) Uani 1 1 d . . . . .
O12 O -0.06161(10) 0.1252(2) 0.48197(11) 0.0353(5) Uani 1 1 d . . . . .
O13 O -0.16956(11) 0.0384(2) 0.38631(14) 0.0471(6) Uani 1 1 d . . . . .
H13B H -0.1858 -0.0197 0.3616 0.057 Uiso 1 1 d R U . . .
H13A H -0.1857 0.0444 0.4206 0.057 Uiso 1 1 d R U . . .
O14 O -0.06718(9) 0.07843(19) 0.35304(10) 0.0305(5) Uani 1 1 d . . . . .
H14A H -0.0365 0.1130 0.3476 0.037 Uiso 1 1 d R U . . .
H14B H -0.0800 0.0231 0.3227 0.037 Uiso 1 1 d R U . . .
O15 O -0.14894(9) 0.41729(18) 0.36419(10) 0.0303(4) Uani 1 1 d . . . . .
H15A H -0.1434 0.4641 0.3337 0.036 Uiso 1 1 d R U . . .
H15B H -0.1738 0.4501 0.3809 0.036 Uiso 1 1 d R U . . .
O16 O -0.15312(9) 0.26675(19) 0.46055(9) 0.0295(4) Uani 1 1 d . . . . .
H16A H -0.1736 0.3325 0.4570 0.035 Uiso 1 1 d R U . . .
H16B H -0.1764 0.2112 0.4683 0.035 Uiso 1 1 d R U . . .
O17 O 0.28692(9) 0.4906(2) 0.44389(11) 0.0331(5) Uani 1 1 d . . . . .
H17A H 0.2514 0.4667 0.4399 0.040 Uiso 1 1 d R U . . .
H17B H 0.2984 0.5380 0.4781 0.040 Uiso 1 1 d R U . . .
O18 O -0.20647(11) 0.4671(2) 0.45098(12) 0.0422(6) Uani 1 1 d . . . . .
H18A H -0.2437 0.4459 0.4421 0.051 Uiso 1 1 d R U . . .
H18B H -0.1976 0.5116 0.4869 0.051 Uiso 1 1 d R U . . .
O19 O -0.21510(11) 0.0973(3) 0.47649(12) 0.0506(7) Uani 1 1 d . . . . .
H19A H -0.2544 0.1025 0.4607 0.061 Uiso 1 1 d R U . . .
H19B H -0.2070 0.0532 0.5131 0.061 Uiso 1 1 d R U . . .
O20 O 0.29239(11) 0.1469(2) 0.50885(13) 0.0501(7) Uani 1 1 d . . . . .
H20A H 0.3083 0.0975 0.5428 0.060 Uiso 1 1 d R U . . .
H20B H 0.2630 0.1087 0.4786 0.060 Uiso 1 1 d R U . . .
O21 O -0.20837(14) -0.1653(3) 0.32939(16) 0.0624(8) Uani 1 1 d . . . . .
H21A H -0.2144 -0.2038 0.3645 0.075 Uiso 1 1 d R U . . .
H21B H -0.1783 -0.2052 0.3210 0.075 Uiso 1 1 d R U . . .
O22 O 0.3429(2) 0.1577(3) 0.15549(17) 0.0951(15) Uani 1 1 d . . . . .
H22A H 0.3098 0.1579 0.1203 0.114 Uiso 1 1 d R U . . .
H22B H 0.3495 0.0795 0.1637 0.114 Uiso 1 1 d R U . . .
O23 O 0.2348(2) 0.2707(4) 0.5731(2) 0.0988(15) Uani 1 1 d . . . . .
H23A H 0.2556 0.2382 0.5510 0.119 Uiso 1 1 d R U . . .
H23B H 0.2024 0.2973 0.5368 0.119 Uiso 1 1 d R U . . .
N1 N 0.51203(11) 0.2517(2) 0.55276(12) 0.0332(6) Uani 1 1 d . . . . .
N2 N 0.45979(12) 0.0620(3) 0.55051(13) 0.0359(6) Uani 1 1 d . . . . .
N3 N 0.26411(10) 0.2649(2) 0.33337(12) 0.0261(5) Uani 1 1 d . . . . .
N4 N 0.13336(11) 0.0727(2) 0.22328(13) 0.0323(6) Uani 1 1 d . . . . .
N5 N 0.10440(14) 0.4158(3) 0.23538(17) 0.0517(9) Uani 1 1 d . . . . .
N6 N 0.02991(11) 0.1950(2) 0.34020(14) 0.0337(6) Uani 1 1 d . . . . .
N7 N 0.17477(12) 0.3953(3) 0.44091(15) 0.0443(8) Uani 1 1 d . . . . .
N8 N 0.18983(13) 0.0442(3) 0.42448(15) 0.0447(7) Uani 1 1 d . . . . .
N9 N -0.01834(18) 0.4493(3) 0.2841(3) 0.0739(15) Uani 1 1 d . . . . .
N10 N 0.02933(14) 0.4560(3) 0.4069(3) 0.0690(14) Uani 1 1 d . . . . .
N11 N -0.23204(10) 0.2449(2) 0.33476(12) 0.0285(5) Uani 1 1 d . . . . .
N12 N -0.37083(11) 0.1174(2) 0.20337(12) 0.0316(5) Uani 1 1 d . . . . .
N13 N -0.38924(13) 0.4550(2) 0.25786(15) 0.0405(7) Uani 1 1 d . . . . .
N14 N -0.47190(10) 0.1920(2) 0.32090(14) 0.0318(5) Uani 1 1 d . . . . .
N15 N -0.31418(12) 0.3745(2) 0.44576(13) 0.0347(6) Uani 1 1 d . . . . .
N16 N -0.32846(12) 0.0157(2) 0.39770(14) 0.0369(6) Uani 1 1 d . . . . .
C1 C 0.44426(15) 0.4095(3) 0.26365(15) 0.0353(7) Uani 1 1 d . . . . .
H1A H 0.4416 0.4908 0.2572 0.053 Uiso 1 1 calc R U . . .
H1B H 0.4137 0.3727 0.2318 0.053 Uiso 1 1 calc R U . . .
H1C H 0.4797 0.3828 0.2606 0.053 Uiso 1 1 calc R U . . .
C2 C 0.52339(14) 0.4985(3) 0.37230(18) 0.0350(7) Uani 1 1 d . . . . .
H2 H 0.5209 0.5349 0.3343 0.042 Uiso 1 1 calc R U . . .
C3 C 0.56604(14) 0.5260(3) 0.4271(2) 0.0432(9) Uani 1 1 d . . . . .
H3 H 0.5921 0.5823 0.4263 0.052 Uiso 1 1 calc R U . . .
C4 C 0.48510(11) 0.4179(2) 0.37438(14) 0.0255(5) Uani 1 1 d . . . . .
C5 C 0.57034(13) 0.4726(3) 0.48136(18) 0.0390(8) Uani 1 1 d . . . . .
H5C H 0.5994 0.4927 0.5179 0.047 Uiso 1 1 calc R U . . .
C6 C 0.48939(11) 0.3613(2) 0.42992(14) 0.0239(5) Uani 1 1 d . . . . .
C7 C 0.53269(11) 0.3880(3) 0.48455(15) 0.0295(6) Uani 1 1 d . . . . .
C8 C 0.54051(13) 0.3343(3) 0.54399(15) 0.0353(7) Uani 1 1 d . . . . .
H8C H 0.5689 0.3627 0.5790 0.042 Uiso 1 1 calc R U . . .
C9 C 0.5197(2) 0.2029(4) 0.61471(17) 0.0542(11) Uani 1 1 d . . . . .
H9A H 0.4960 0.2431 0.6347 0.065 Uiso 1 1 calc R U . . .
H9B H 0.5587 0.2122 0.6412 0.065 Uiso 1 1 calc R U . . .
C10 C 0.50510(18) 0.0817(4) 0.60924(18) 0.0520(10) Uani 1 1 d . . . . .
H10A H 0.5379 0.0366 0.6099 0.062 Uiso 1 1 calc R U . . .
H10B H 0.4933 0.0583 0.6449 0.062 Uiso 1 1 calc R U . . .
C11 C 0.43211(14) -0.0293(3) 0.54113(16) 0.0360(7) Uani 1 1 d . . . . .
H11 H 0.4399 -0.0812 0.5745 0.043 Uiso 1 1 calc R U . . .
C12 C 0.39015(13) -0.0599(3) 0.48412(15) 0.0307(6) Uani 1 1 d . . . . .
C13 C 0.36319(17) -0.1635(3) 0.4818(2) 0.0444(9) Uani 1 1 d . . . . .
H13C H 0.3738 -0.2110 0.5172 0.053 Uiso 1 1 calc R U . . .
C14 C 0.37396(12) 0.0091(2) 0.43096(14) 0.0254(5) Uani 1 1 d . . . . .
C15 C 0.3224(2) -0.1970(3) 0.4299(2) 0.0578(12) Uani 1 1 d . . . . .
H15C H 0.3051 -0.2677 0.4294 0.069 Uiso 1 1 calc R U . . .
C16 C 0.33104(12) -0.0262(2) 0.37814(16) 0.0293(6) Uani 1 1 d . . . . .
C17 C 0.30548(17) -0.1287(3) 0.3774(2) 0.0481(9) Uani 1 1 d . . . . .
H17C H 0.2767 -0.1523 0.3414 0.058 Uiso 1 1 calc R U . . .
C18 C 0.27285(13) 0.0209(3) 0.27583(17) 0.0367(7) Uani 1 1 d . . . . .
H18C H 0.2814 -0.0487 0.2579 0.055 Uiso 1 1 calc R U . . .
H18D H 0.2666 0.0813 0.2451 0.055 Uiso 1 1 calc R U . . .
H18E H 0.2394 0.0103 0.2876 0.055 Uiso 1 1 calc R U . . .
C19 C 0.21878(11) 0.2547(2) 0.33150(12) 0.0204(5) Uani 1 1 d . . . . .
C20 C 0.13581(10) 0.1312(2) 0.26424(12) 0.0212(5) Uani 1 1 d . . . . .
C21 C 0.11975(12) 0.3483(3) 0.27255(15) 0.0286(6) Uani 1 1 d . . . . .
C22 C 0.07333(11) 0.2090(2) 0.33586(13) 0.0231(5) Uani 1 1 d . . . . .
C23 C 0.16185(11) 0.3346(3) 0.39942(15) 0.0281(6) Uani 1 1 d . . . . .
C24 C 0.17207(12) 0.1139(3) 0.38883(13) 0.0258(5) Uani 1 1 d . . . . .
C25 C -0.22065(17) 0.0856(4) 0.2306(2) 0.0590(13) Uani 1 1 d . . . . .
H25A H -0.2506 0.1284 0.2013 0.089 Uiso 1 1 calc R U . . .
H25B H -0.2331 0.0578 0.2645 0.089 Uiso 1 1 calc R U . . .
H25C H -0.2107 0.0220 0.2090 0.089 Uiso 1 1 calc R U . . .
C26 C -0.1711(2) 0.1894(5) 0.15056(18) 0.080(2) Uani 1 1 d . . . . .
H26 H -0.2001 0.1372 0.1330 0.096 Uiso 1 1 calc R U . . .
C27 C -0.1477(4) 0.2471(7) 0.1137(3) 0.113(3) Uani 1 1 d . . . . .
H27 H -0.1605 0.2338 0.0701 0.136 Uiso 1 1 calc R U . . .
C28 C -0.15222(17) 0.2077(4) 0.21385(15) 0.0481(11) Uani 1 1 d . . . . .
C29 C -0.1067(3) 0.3227(6) 0.1372(3) 0.099(3) Uani 1 1 d . . . . .
H29 H -0.0921 0.3626 0.1098 0.118 Uiso 1 1 calc R U . . .
C30 C -0.10912(17) 0.2839(4) 0.24077(17) 0.0465(10) Uani 1 1 d . . . . .
C31 C -0.0848(2) 0.3440(4) 0.2037(2) 0.0684(17) Uani 1 1 d . . . . .
C32 C -0.0438(3) 0.4278(5) 0.2264(3) 0.093(3) Uani 1 1 d . . . . .
H32 H -0.0342 0.4718 0.1965 0.111 Uiso 1 1 calc R U . . .
C33 C 0.0157(3) 0.5463(5) 0.3049(4) 0.113(3) Uani 1 1 d . . . . .
H33A H 0.0383 0.5587 0.2773 0.136 Uiso 1 1 calc R U . . .
H33B H -0.0084 0.6127 0.3016 0.136 Uiso 1 1 calc R U . . .
C34 C 0.05149(19) 0.5366(5) 0.3674(5) 0.141(4) Uani 1 1 d . . . . .
H34A H 0.0568 0.6117 0.3869 0.169 Uiso 1 1 calc R U . . .
H34B H 0.0881 0.5096 0.3671 0.169 Uiso 1 1 calc R U . . .
C35 C 0.04996(17) 0.4444(4) 0.4644(4) 0.076(2) Uani 1 1 d . . . . .
H35 H 0.0780 0.4960 0.4858 0.091 Uiso 1 1 calc R U . . .
C36 C 0.03457(14) 0.3578(4) 0.5017(2) 0.0541(12) Uani 1 1 d . . . . .
C37 C 0.06700(19) 0.3449(6) 0.5635(3) 0.082(2) Uani 1 1 d . . . . .
H37 H 0.0969 0.3950 0.5811 0.098 Uiso 1 1 calc R U . . .
C38 C -0.01037(12) 0.2832(3) 0.47678(16) 0.0339(7) Uani 1 1 d . . . . .
C39 C 0.0567(2) 0.2619(7) 0.5990(3) 0.090(2) Uani 1 1 d . . . . .
H39 H 0.0788 0.2562 0.6414 0.108 Uiso 1 1 calc R U . . .
C40 C -0.01956(13) 0.1953(3) 0.51303(14) 0.0355(7) Uani 1 1 d . . . . .
C41 C 0.01387(17) 0.1845(5) 0.57444(18) 0.0596(13) Uani 1 1 d . . . . .
H41 H 0.0078 0.1254 0.5995 0.071 Uiso 1 1 calc R U . . .
C42 C -0.06731(17) 0.0208(3) 0.50998(17) 0.0431(8) Uani 1 1 d . . . . .
H42A H -0.0305 -0.0092 0.5324 0.065 Uiso 1 1 calc R U . . .
H42B H -0.0873 -0.0324 0.4777 0.065 Uiso 1 1 calc R U . . .
H42C H -0.0880 0.0323 0.5391 0.065 Uiso 1 1 calc R U . . .
C43 C -0.27822(11) 0.2461(2) 0.32998(12) 0.0215(5) Uani 1 1 d . . . . .
C44 C -0.36570(11) 0.1611(2) 0.24980(13) 0.0214(5) Uani 1 1 d . . . . .
C45 C -0.37432(11) 0.3721(2) 0.28322(14) 0.0241(5) Uani 1 1 d . . . . .
C46 C -0.42723(11) 0.2126(2) 0.32334(13) 0.0213(5) Uani 1 1 d . . . . .
C47 C -0.33176(11) 0.3198(2) 0.40190(13) 0.0238(5) Uani 1 1 d . . . . .
C48 C -0.33696(11) 0.0979(2) 0.36998(13) 0.0230(5) Uani 1 1 d . . . . .


_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 2.3251(19) . ?
Tb1 O2 2.3264(19) . ?
Tb1 O5 2.358(2) . ?
Tb1 O8 2.364(2) . ?
Tb1 O3 2.365(2) . ?
Tb1 N3 2.468(2) . ?
Tb1 O7 2.522(2) . ?
Tb1 O4 2.665(2) . ?
Tb1 O1 2.730(2) . ?
Tb1 Cu1 3.3358(4) . ?
Tb2 O10 2.289(2) . ?
Tb2 O11 2.3197(19) . ?
Tb2 O13 2.378(2) . ?
Tb2 O16 2.385(2) . ?
Tb2 O14 2.404(2) . ?
Tb2 N11 2.470(2) . ?
Tb2 O15 2.478(2) . ?
Tb2 O9 2.561(2) . ?
Tb2 O12 2.790(2) . ?
Tb2 Cu2 3.3366(4) . ?
Cu1 O3 1.896(2) . ?
Cu1 O2 1.897(2) . ?
Cu1 N1 1.900(3) . ?
Cu1 N2 1.919(3) . ?
Cu2 N10 1.897(4) . ?
Cu2 O10 1.901(3) . ?
Cu2 O11 1.912(2) . ?
Cu2 N9 1.930(4) . ?
Co1 C19 1.883(3) . ?
Co1 C24 1.890(3) . ?
Co1 C21 1.894(3) . ?
Co1 C22 1.900(3) . ?
Co1 C23 1.903(3) . ?
Co1 C20 1.903(3) . ?
Co2 C43 1.883(3) . ?
Co2 C45 1.886(3) . ?
Co2 C44 1.891(3) . ?
Co2 C46 1.895(3) . ?
Co2 C48 1.896(3) . ?
Co2 C47 1.906(3) . ?
O1 C4 1.380(3) . ?
O1 C1 1.441(4) . ?
O2 C6 1.331(3) . ?
O3 C14 1.321(3) . ?
O4 C16 1.379(4) . ?
O4 C18 1.442(4) . ?
O9 C28 1.367(5) . ?
O9 C25 1.448(5) . ?
O10 C30 1.337(4) . ?
O11 C38 1.329(4) . ?
O12 C40 1.364(4) . ?
O12 C42 1.427(4) . ?
N1 C8 1.278(5) . ?
N1 C9 1.477(5) . ?
N2 C11 1.278(5) . ?
N2 C10 1.477(5) . ?
N3 C19 1.150(3) . ?
N4 C20 1.148(4) . ?
N5 C21 1.141(4) . ?
N6 C22 1.155(4) . ?
N7 C23 1.150(4) . ?
N8 C24 1.148(4) . ?
N9 C32 1.290(9) . ?
N9 C33 1.433(8) . ?
N10 C35 1.251(8) . ?
N10 C34 1.541(8) . ?
N11 C43 1.147(3) . ?
N12 C44 1.146(4) . ?
N13 C45 1.147(4) . ?
N14 C46 1.149(4) . ?
N15 C47 1.154(4) . ?
N16 C48 1.147(4) . ?
C2 C4 1.382(4) . ?
C2 C3 1.404(5) . ?
C3 C5 1.360(6) . ?
C4 C6 1.404(4) . ?
C5 C7 1.410(4) . ?
C6 C7 1.408(4) . ?
C7 C8 1.450(5) . ?
C9 C10 1.489(6) . ?
C11 C12 1.437(5) . ?
C12 C13 1.407(5) . ?
C12 C14 1.409(4) . ?
C13 C15 1.359(6) . ?
C14 C16 1.404(4) . ?
C15 C17 1.394(6) . ?
C16 C17 1.383(4) . ?
C26 C27 1.363(10) . ?
C26 C28 1.380(5) . ?
C27 C29 1.354(11) . ?
C28 C30 1.406(7) . ?
C29 C31 1.456(9) . ?
C30 C31 1.395(5) . ?
C31 C32 1.418(10) . ?
C33 C34 1.424(11) . ?
C35 C36 1.466(8) . ?
C36 C37 1.391(7) . ?
C36 C38 1.418(5) . ?
C37 C39 1.355(10) . ?
C38 C40 1.399(5) . ?
C39 C41 1.401(8) . ?
C40 C41 1.388(5) . ?

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 O2 82.15(7) . . ?
O6 Tb1 O5 74.74(8) . . ?
O2 Tb1 O5 137.13(8) . . ?
O6 Tb1 O8 134.21(7) . . ?
O2 Tb1 O8 86.56(7) . . ?
O5 Tb1 O8 84.51(8) . . ?
O6 Tb1 O3 79.91(8) . . ?
O2 Tb1 O3 65.14(7) . . ?
O5 Tb1 O3 141.26(8) . . ?
O8 Tb1 O3 133.52(7) . . ?
O6 Tb1 N3 132.41(8) . . ?
O2 Tb1 N3 143.88(8) . . ?
O5 Tb1 N3 72.77(8) . . ?
O8 Tb1 N3 75.47(8) . . ?
O3 Tb1 N3 105.72(8) . . ?
O6 Tb1 O7 144.13(8) . . ?
O2 Tb1 O7 73.18(7) . . ?
O5 Tb1 O7 140.36(8) . . ?
O8 Tb1 O7 70.65(7) . . ?
O3 Tb1 O7 66.32(7) . . ?
N3 Tb1 O7 71.38(8) . . ?
O6 Tb1 O4 73.79(7) . . ?
O2 Tb1 O4 123.02(7) . . ?
O5 Tb1 O4 84.53(8) . . ?
O8 Tb1 O4 144.84(7) . . ?
O3 Tb1 O4 60.28(7) . . ?
N3 Tb1 O4 69.38(7) . . ?
O7 Tb1 O4 98.14(7) . . ?
O6 Tb1 O1 68.00(7) . . ?
O2 Tb1 O1 60.19(7) . . ?
O5 Tb1 O1 77.66(7) . . ?
O8 Tb1 O1 67.90(7) . . ?
O3 Tb1 O1 118.89(7) . . ?
N3 Tb1 O1 134.51(8) . . ?
O7 Tb1 O1 117.77(6) . . ?
O4 Tb1 O1 140.84(6) . . ?
O6 Tb1 Cu1 88.13(6) . . ?
O2 Tb1 Cu1 33.50(5) . . ?
O5 Tb1 Cu1 162.55(6) . . ?
O8 Tb1 Cu1 105.86(5) . . ?
O3 Tb1 Cu1 33.71(5) . . ?
N3 Tb1 Cu1 122.96(6) . . ?
O7 Tb1 Cu1 57.08(5) . . ?
O4 Tb1 Cu1 93.99(5) . . ?
O1 Tb1 Cu1 93.05(4) . . ?
O10 Tb2 O11 67.01(8) . . ?
O10 Tb2 O13 140.40(10) . . ?
O11 Tb2 O13 131.10(9) . . ?
O10 Tb2 O16 136.41(8) . . ?
O11 Tb2 O16 85.81(8) . . ?
O13 Tb2 O16 83.15(9) . . ?
O10 Tb2 O14 74.69(8) . . ?
O11 Tb2 O14 76.31(7) . . ?
O13 Tb2 O14 77.11(9) . . ?
O16 Tb2 O14 132.81(8) . . ?
O10 Tb2 N11 109.01(9) . . ?
O11 Tb2 N11 145.13(8) . . ?
O13 Tb2 N11 75.34(9) . . ?
O16 Tb2 N11 74.28(8) . . ?
O14 Tb2 N11 137.76(8) . . ?
O10 Tb2 O15 68.70(8) . . ?
O11 Tb2 O15 75.78(8) . . ?
O13 Tb2 O15 142.35(9) . . ?
O16 Tb2 O15 72.03(7) . . ?
O14 Tb2 O15 140.32(7) . . ?
N11 Tb2 O15 71.00(8) . . ?
O10 Tb2 O9 63.71(9) . . ?
O11 Tb2 O9 127.79(8) . . ?
O13 Tb2 O9 82.65(10) . . ?
O16 Tb2 O9 143.85(8) . . ?
O14 Tb2 O9 75.25(7) . . ?
N11 Tb2 O9 70.01(8) . . ?
O15 Tb2 O9 100.89(8) . . ?
O10 Tb2 O12 119.97(8) . . ?
O11 Tb2 O12 59.39(7) . . ?
O13 Tb2 O12 72.88(8) . . ?
O16 Tb2 O12 64.80(7) . . ?
O14 Tb2 O12 68.51(7) . . ?
N11 Tb2 O12 130.22(8) . . ?
O15 Tb2 O12 118.09(7) . . ?
O9 Tb2 O12 139.73(8) . . ?
O10 Tb2 Cu2 33.36(6) . . ?
O11 Tb2 Cu2 33.84(6) . . ?
O13 Tb2 Cu2 151.61(7) . . ?
O16 Tb2 Cu2 111.46(5) . . ?
O14 Tb2 Cu2 75.25(6) . . ?
N11 Tb2 Cu2 131.10(7) . . ?
O15 Tb2 Cu2 65.85(5) . . ?
O9 Tb2 Cu2 96.36(7) . . ?
O12 Tb2 Cu2 91.00(5) . . ?
O3 Cu1 O2 83.50(8) . . ?
O3 Cu1 N1 178.75(11) . . ?
O2 Cu1 N1 95.26(11) . . ?
O3 Cu1 N2 94.69(11) . . ?
O2 Cu1 N2 175.04(11) . . ?
N1 Cu1 N2 86.53(13) . . ?
O3 Cu1 Tb1 43.81(6) . . ?
O2 Cu1 Tb1 42.61(6) . . ?
N1 Cu1 Tb1 135.05(9) . . ?
N2 Cu1 Tb1 136.92(9) . . ?
N10 Cu2 O10 169.03(13) . . ?
N10 Cu2 O11 94.53(17) . . ?
O10 Cu2 O11 83.69(9) . . ?
N10 Cu2 N9 88.1(2) . . ?
O10 Cu2 N9 92.57(18) . . ?
O11 Cu2 N9 173.45(13) . . ?
N10 Cu2 Tb2 134.78(16) . . ?
O10 Cu2 Tb2 41.45(6) . . ?
O11 Cu2 Tb2 42.50(6) . . ?
N9 Cu2 Tb2 133.07(16) . . ?
C19 Co1 C24 88.51(12) . . ?
C19 Co1 C21 90.91(12) . . ?
C24 Co1 C21 178.27(14) . . ?
C19 Co1 C22 177.41(12) . . ?
C24 Co1 C22 89.59(12) . . ?
C21 Co1 C22 91.03(12) . . ?
C19 Co1 C23 87.38(12) . . ?
C24 Co1 C23 89.25(13) . . ?
C21 Co1 C23 92.35(14) . . ?
C22 Co1 C23 90.84(12) . . ?
C19 Co1 C20 87.92(11) . . ?
C24 Co1 C20 90.32(12) . . ?
C21 Co1 C20 88.03(13) . . ?
C22 Co1 C20 93.85(11) . . ?
C23 Co1 C20 175.29(11) . . ?
C43 Co2 C45 94.96(12) . . ?
C43 Co2 C44 86.73(11) . . ?
C45 Co2 C44 89.43(12) . . ?
C43 Co2 C46 175.27(12) . . ?
C45 Co2 C46 89.26(11) . . ?
C44 Co2 C46 91.18(11) . . ?
C43 Co2 C48 89.45(12) . . ?
C45 Co2 C48 175.59(12) . . ?
C44 Co2 C48 90.87(12) . . ?
C46 Co2 C48 86.34(11) . . ?
C43 Co2 C47 86.49(11) . . ?
C45 Co2 C47 88.15(13) . . ?
C44 Co2 C47 172.57(11) . . ?
C46 Co2 C47 95.81(11) . . ?
C48 Co2 C47 92.08(12) . . ?
C4 O1 C1 116.3(2) . . ?
C4 O1 Tb1 115.14(16) . . ?
C1 O1 Tb1 128.08(18) . . ?
C6 O2 Cu1 125.01(18) . . ?
C6 O2 Tb1 130.95(18) . . ?
Cu1 O2 Tb1 103.89(8) . . ?
C14 O3 Cu1 126.24(19) . . ?
C14 O3 Tb1 129.97(18) . . ?
Cu1 O3 Tb1 102.47(8) . . ?
C16 O4 C18 115.8(2) . . ?
C16 O4 Tb1 117.91(17) . . ?
C18 O4 Tb1 125.00(19) . . ?
C28 O9 C25 116.6(3) . . ?
C28 O9 Tb2 117.8(2) . . ?
C25 O9 Tb2 125.2(2) . . ?
C30 O10 Cu2 126.3(2) . . ?
C30 O10 Tb2 127.4(3) . . ?
Cu2 O10 Tb2 105.19(10) . . ?
C38 O11 Cu2 124.3(2) . . ?
C38 O11 Tb2 131.8(2) . . ?
Cu2 O11 Tb2 103.66(9) . . ?
C40 O12 C42 118.7(3) . . ?
C40 O12 Tb2 113.9(2) . . ?
C42 O12 Tb2 127.4(2) . . ?
C8 N1 C9 123.0(3) . . ?
C8 N1 Cu1 125.7(2) . . ?
C9 N1 Cu1 111.3(2) . . ?
C11 N2 C10 121.1(3) . . ?
C11 N2 Cu1 125.9(2) . . ?
C10 N2 Cu1 112.7(3) . . ?
C19 N3 Tb1 167.6(2) . . ?
C32 N9 C33 123.3(5) . . ?
C32 N9 Cu2 125.0(4) . . ?
C33 N9 Cu2 111.4(5) . . ?
C35 N10 C34 124.7(5) . . ?
C35 N10 Cu2 126.0(3) . . ?
C34 N10 Cu2 108.9(5) . . ?
C43 N11 Tb2 164.6(2) . . ?
C4 C2 C3 119.1(3) . . ?
C5 C3 C2 120.6(3) . . ?
O1 C4 C2 125.1(3) . . ?
O1 C4 C6 114.0(2) . . ?
C2 C4 C6 120.9(3) . . ?
C3 C5 C7 121.5(3) . . ?
O2 C6 C4 116.5(2) . . ?
O2 C6 C7 123.7(3) . . ?
C4 C6 C7 119.8(3) . . ?
C6 C7 C5 118.1(3) . . ?
C6 C7 C8 123.8(3) . . ?
C5 C7 C8 118.1(3) . . ?
N1 C8 C7 124.8(3) . . ?
N1 C9 C10 110.5(3) . . ?
N2 C10 C9 109.4(3) . . ?
N2 C11 C12 125.3(3) . . ?
C13 C12 C14 118.4(3) . . ?
C13 C12 C11 118.1(3) . . ?
C14 C12 C11 123.6(3) . . ?
C15 C13 C12 121.4(3) . . ?
O3 C14 C16 116.3(3) . . ?
O3 C14 C12 124.3(3) . . ?
C16 C14 C12 119.4(3) . . ?
C13 C15 C17 120.7(3) . . ?
O4 C16 C17 125.9(3) . . ?
O4 C16 C14 113.4(2) . . ?
C17 C16 C14 120.7(3) . . ?
C16 C17 C15 119.4(4) . . ?
N3 C19 Co1 177.0(3) . . ?
N4 C20 Co1 175.1(2) . . ?
N5 C21 Co1 177.6(3) . . ?
N6 C22 Co1 178.1(3) . . ?
N7 C23 Co1 176.0(3) . . ?
N8 C24 Co1 177.5(3) . . ?
C27 C26 C28 119.0(7) . . ?
C29 C27 C26 122.0(6) . . ?
O9 C28 C26 124.9(5) . . ?
O9 C28 C30 113.8(3) . . ?
C26 C28 C30 121.3(5) . . ?
C27 C29 C31 121.1(5) . . ?
O10 C30 C31 122.2(5) . . ?
O10 C30 C28 117.3(3) . . ?
C31 C30 C28 120.5(4) . . ?
C30 C31 C32 124.3(5) . . ?
C30 C31 C29 116.1(6) . . ?
C32 C31 C29 119.5(5) . . ?
N9 C32 C31 125.5(4) . . ?
C34 C33 N9 112.9(5) . . ?
C33 C34 N10 113.2(4) . . ?
N10 C35 C36 125.5(4) . . ?
C37 C36 C38 118.4(5) . . ?
C37 C36 C35 118.6(5) . . ?
C38 C36 C35 123.0(4) . . ?
C39 C37 C36 121.1(5) . . ?
O11 C38 C40 117.2(3) . . ?
O11 C38 C36 122.6(4) . . ?
C40 C38 C36 120.2(3) . . ?
C37 C39 C41 121.3(5) . . ?
O12 C40 C41 126.2(4) . . ?
O12 C40 C38 114.0(3) . . ?
C41 C40 C38 119.8(4) . . ?
C40 C41 C39 119.2(5) . . ?
N11 C43 Co2 174.7(3) . . ?
N12 C44 Co2 176.5(3) . . ?
N13 C45 Co2 177.1(3) . . ?
N14 C46 Co2 176.0(3) . . ?
N15 C47 Co2 172.6(3) . . ?
N16 C48 Co2 177.4(3) . . ?

_refine_diff_density_max         2.500
_refine_diff_density_min         -2.641
_refine_diff_density_rms         0.111
####################################################################### 
# 
# 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_compound5
_database_code_depnum_ccdc_archive 'CCDC 1000397'
_audit_update_record             
;
2015-01-15 deposited with the CCDC.
2015-01-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_formula_moiety         'C48 H52 Cr2 Cu2 N16 O16 Tb2, 7(H2 O)'
_chemical_formula_sum            'C48 H66 Cr2 Cu2 N16 O23 Tb2'
_chemical_formula_weight         1784.09

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'
Cr Cr 0.3209 0.6236 '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      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                   26.0774(5)
_cell_length_b                   12.0578(2)
_cell_length_c                   22.9454(4)
_cell_angle_alpha                90
_cell_angle_beta                 108.621(2)
_cell_angle_gamma                90
_cell_volume                     6837.2(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(1)
_cell_measurement_reflns_used    9742
_cell_measurement_theta_min      2.48
_cell_measurement_theta_max      30.48

_exptl_crystal_description       bar
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_crystal_density_diffrn    1.733
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3544
_exptl_absorpt_coefficient_mu    3.041
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.502
_exptl_absorpt_correction_T_max  0.564
_exptl_absorpt_process_details   
; 
R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;

_diffrn_ambient_temperature      200(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'curved graphite'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            105964
_diffrn_reflns_av_unetI/netI     0.0246
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.062
_diffrn_reflns_theta_max         30.643
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             20972
_reflns_number_gt                17195
_reflns_threshold_expression     'I > 2σ(I)'

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

_refine_special_details          
;
 The second ligand is slightly disordered. This disorder, however, was too small
 to be properly modelled. This results in large but regular thermal displacement
 parameters in one direction logical for a more or less planar molecule rotating
 around the Tb-Tb axis. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0246P)²+11.8267P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterativ
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         20972
_refine_ls_number_parameters     842
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0277
_refine_ls_wR_factor_ref         0.0679
_refine_ls_wR_factor_gt          0.0613
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.003
_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 0.13445(2) 0.24323(2) 0.14358(2) 0.01981(3) Uani 1 1 d . . . . .
Tb2 Tb 0.62944(2) 0.28382(2) 0.12674(2) 0.02009(3) Uani 1 1 d . . . . .
Cu1 Cu 0.04685(2) 0.32205(3) 0.00884(2) 0.02879(7) Uani 1 1 d . . . . .
Cu2 Cu 0.52868(2) 0.12811(3) 0.14231(2) 0.04309(10) Uani 1 1 d . . . . .
Cr1 Cr 0.35657(2) 0.26931(3) 0.16977(2) 0.01906(7) Uani 1 1 d . . . . .
Cr2 Cr 0.85386(2) 0.26255(3) 0.17249(2) 0.01779(7) Uani 1 1 d . . . . .
O1 O 0.05999(8) 0.11268(16) 0.17118(9) 0.0292(4) Uani 1 1 d . . . . .
O2 O 0.05034(7) 0.21373(16) 0.06989(9) 0.0264(4) Uani 1 1 d . . . . .
O3 O 0.10450(8) 0.38857(15) 0.07148(9) 0.0301(4) Uani 1 1 d . . . . .
O4 O 0.18008(8) 0.44340(16) 0.16840(9) 0.0314(4) Uani 1 1 d . . . . .
O5 O 0.17505(9) 0.21217(19) 0.25044(9) 0.0371(5) Uani 1 1 d . . . . .
H5A H 0.2094 0.1796 0.2710 0.045 Uiso 1 1 d R U . . .
H5B H 0.1657 0.2518 0.2805 0.045 Uiso 1 1 d R U . . .
O6 O 0.08296(7) 0.34375(16) 0.19057(10) 0.0317(4) Uani 1 1 d . . . . .
H6A H 0.0909 0.4072 0.2143 0.038 Uiso 1 1 d R U . . .
H6B H 0.0477 0.3245 0.1858 0.038 Uiso 1 1 d R U . . .
O7 O 0.15276(8) 0.20741(17) 0.04436(9) 0.0313(4) Uani 1 1 d . . . . .
H7A H 0.1688 0.1407 0.0414 0.038 Uiso 1 1 d R U . . .
H7B H 0.1662 0.2554 0.0217 0.038 Uiso 1 1 d R U . . .
O8 O 0.15238(8) 0.05305(15) 0.13626(9) 0.0312(4) Uani 1 1 d . . . . .
H8A H 0.1758 0.0283 0.1158 0.037 Uiso 1 1 d R U . . .
H8B H 0.1428 -0.0058 0.1561 0.037 Uiso 1 1 d R U . . .
O9 O 0.66991(9) 0.3347(2) 0.24204(10) 0.0446(6) Uani 1 1 d . . . . .
O10 O 0.59305(9) 0.19687(18) 0.19377(9) 0.0356(5) Uani 1 1 d . . . . .
O11 O 0.54540(7) 0.20383(17) 0.07769(9) 0.0300(4) Uani 1 1 d . . . . .
O12 O 0.56149(9) 0.37172(18) 0.01710(9) 0.0357(5) Uani 1 1 d . . . . .
O13 O 0.66826(10) 0.4574(2) 0.11359(13) 0.0532(7) Uani 1 1 d . . . . .
H13A H 0.6801 0.5156 0.1328 0.064 Uiso 1 1 d R U . . .
H13B H 0.6750 0.4615 0.0715 0.064 Uiso 1 1 d R U . . .
O14 O 0.56804(8) 0.41552(17) 0.14397(9) 0.0317(4) Uani 1 1 d . . . . .
H14A H 0.5369 0.3827 0.1476 0.038 Uiso 1 1 d R U . . .
H14B H 0.5802 0.4722 0.1728 0.038 Uiso 1 1 d R U . . .
O15 O 0.64700(8) 0.08374(16) 0.12984(9) 0.0321(4) Uani 1 1 d . . . . .
H15A H 0.6712 0.0565 0.1125 0.039 Uiso 1 1 d R U . . .
H15B H 0.6425 0.0364 0.1593 0.039 Uiso 1 1 d R U . . .
O16 O 0.65296(8) 0.23504(18) 0.03747(9) 0.0325(4) Uani 1 1 d . . . . .
H16A H 0.6753 0.2887 0.0272 0.039 Uiso 1 1 d R U . . .
H16B H 0.6738 0.1685 0.0402 0.039 Uiso 1 1 d R U . . .
O17 O 0.78423(9) -0.01049(18) -0.06083(10) 0.0390(5) Uani 1 1 d . . . . .
H17A H 0.7502 -0.0367 -0.0636 0.047 Uiso 1 1 d R U . . .
H17B H 0.7965 0.0343 -0.0265 0.047 Uiso 1 1 d R U . . .
O18 O 0.29398(9) -0.0347(2) -0.04918(11) 0.0459(6) Uani 1 1 d . . . . .
H18A H 0.2582 -0.0550 -0.0551 0.055 Uiso 1 1 d R U . . .
H18B H 0.3060 0.0045 -0.0120 0.055 Uiso 1 1 d R U . . .
O19 O 0.71686(10) 0.3983(3) 0.02565(13) 0.0675(9) Uani 1 1 d . . . . .
H19A H 0.7099 0.4351 -0.0126 0.081 Uiso 1 1 d R U . . .
H19B H 0.7542 0.4085 0.0454 0.081 Uiso 1 1 d R U . . .
O20 O 0.20890(12) 0.3468(2) -0.00704(14) 0.0677(9) Uani 1 1 d . . . . .
H20A H 0.1967 0.3989 -0.0367 0.081 Uiso 1 1 d R U . . .
H20B H 0.2452 0.3828 0.0218 0.081 Uiso 1 1 d R U . . .
O21 O 0.71098(14) 0.6574(3) 0.17274(16) 0.0818(10) Uani 1 1 d . . . . .
H21A H 0.7212 0.6956 0.1403 0.098 Uiso 1 1 d R U . . .
H21B H 0.6840 0.7092 0.1794 0.098 Uiso 1 1 d R U . . .
O22 O 0.1547(2) 0.3293(3) 0.34131(16) 0.1102(16) Uani 1 1 d . . . . .
H22A H 0.1856 0.3419 0.3812 0.132 Uiso 1 1 d R U . . .
H22B H 0.1395 0.3956 0.3278 0.132 Uiso 1 1 d R U . . .
O23 O 0.2612(2) 0.2225(4) -0.0794(2) 0.137(2) Uani 1 1 d . . . . .
H23A H 0.2533 0.2928 -0.0641 0.164 Uiso 1 1 d R U . . .
H23B H 0.2987 0.2097 -0.0532 0.164 Uiso 1 1 d R U . . .
N1 N -0.01114(11) 0.2530(2) -0.05282(12) 0.0372(6) Uani 1 1 d . . . . .
N2 N 0.04083(12) 0.4396(2) -0.04901(12) 0.0417(6) Uani 1 1 d . . . . .
N3 N 0.23347(9) 0.2328(2) 0.16464(11) 0.0294(5) Uani 1 1 d . . . . .
N4 N 0.36560(11) 0.4338(2) 0.28296(12) 0.0363(6) Uani 1 1 d . . . . .
N5 N 0.39761(14) 0.0775(3) 0.27032(17) 0.0636(10) Uani 1 1 d . . . . .
N6 N 0.47514(11) 0.3099(2) 0.15871(15) 0.0446(7) Uani 1 1 d . . . . .
N7 N 0.32661(12) 0.0959(3) 0.05675(16) 0.0582(9) Uani 1 1 d . . . . .
N8 N 0.30912(14) 0.4631(3) 0.07189(15) 0.0556(8) Uani 1 1 d . . . . .
N9 N 0.51555(17) 0.0490(3) 0.2080(2) 0.0760(14) Uani 1 1 d . . . . .
N10 N 0.47177(13) 0.0416(3) 0.0874(2) 0.0678(12) Uani 1 1 d . . . . .
N11 N 0.72841(9) 0.2540(2) 0.16254(11) 0.0323(5) Uani 1 1 d . . . . .
N12 N 0.87041(11) 0.3788(2) 0.30274(12) 0.0381(6) Uani 1 1 d . . . . .
N13 N 0.89042(13) 0.0315(2) 0.24165(16) 0.0521(8) Uani 1 1 d . . . . .
N14 N 0.97629(10) 0.3085(2) 0.17738(14) 0.0393(6) Uani 1 1 d . . . . .
N15 N 0.81114(11) 0.1228(2) 0.04626(12) 0.0395(6) Uani 1 1 d . . . . .
N16 N 0.82974(12) 0.4963(2) 0.10136(14) 0.0460(7) Uani 1 1 d . . . . .
C1 C 0.05671(14) 0.0858(3) 0.23120(15) 0.0384(7) Uani 1 1 d . . . . .
H1A H 0.0222 0.1126 0.2344 0.058 Uiso 1 1 calc R U . . .
H1B H 0.0867 0.1214 0.2629 0.058 Uiso 1 1 calc R U . . .
H1C H 0.0590 0.0052 0.2370 0.058 Uiso 1 1 calc R U . . .
C2 C -0.02206(13) 0.0030(3) 0.12321(17) 0.0382(7) Uani 1 1 d . . . . .
H2 H -0.0195 -0.0344 0.1605 0.046 Uiso 1 1 calc R U . . .
C3 C -0.06443(13) -0.0208(3) 0.06955(19) 0.0482(9) Uani 1 1 d . . . . .
H3 H -0.0903 -0.0759 0.0702 0.058 Uiso 1 1 calc R U . . .
C4 C 0.01614(11) 0.0816(2) 0.12163(14) 0.0276(5) Uani 1 1 d . . . . .
C5 C -0.06890(12) 0.0341(3) 0.01645(17) 0.0430(8) Uani 1 1 d . . . . .
H5C H -0.0980 0.0168 -0.0196 0.052 Uiso 1 1 calc R U . . .
C6 C 0.01197(10) 0.1391(2) 0.06718(13) 0.0262(5) Uani 1 1 d . . . . .
C7 C -0.03139(11) 0.1161(2) 0.01363(14) 0.0317(6) Uani 1 1 d . . . . .
C8 C -0.03943(12) 0.1723(3) -0.04467(15) 0.0388(7) Uani 1 1 d . . . . .
H8C H -0.0680 0.1468 -0.0793 0.047 Uiso 1 1 calc R U . . .
C9 C -0.01967(19) 0.3047(4) -0.11359(16) 0.0609(11) Uani 1 1 d . . . . .
H9A H -0.0582 0.2973 -0.1389 0.073 Uiso 1 1 calc R U . . .
H9B H 0.0025 0.2658 -0.1350 0.073 Uiso 1 1 calc R U . . .
C10 C -0.00467(18) 0.4234(4) -0.10677(18) 0.0620(11) Uani 1 1 d . . . . .
H10A H -0.0361 0.4683 -0.1057 0.074 Uiso 1 1 calc R U . . .
H10B H 0.0062 0.4481 -0.1423 0.074 Uiso 1 1 calc R U . . .
C11 C 0.06842(14) 0.5291(3) -0.03906(16) 0.0417(7) Uani 1 1 d . . . . .
H11 H 0.0608 0.5816 -0.0716 0.050 Uiso 1 1 calc R U . . .
C12 C 0.11017(13) 0.5571(2) 0.01747(15) 0.0355(6) Uani 1 1 d . . . . .
C13 C 0.13638(16) 0.6602(3) 0.02080(19) 0.0503(9) Uani 1 1 d . . . . .
H13C H 0.1258 0.7087 -0.0136 0.060 Uiso 1 1 calc R U . . .
C14 C 0.12621(11) 0.4868(2) 0.06888(14) 0.0279(5) Uani 1 1 d . . . . .
C15 C 0.17620(19) 0.6912(3) 0.0720(2) 0.0642(12) Uani 1 1 d . . . . .
H15C H 0.1934 0.7610 0.0731 0.077 Uiso 1 1 calc R U . . .
C16 C 0.16786(11) 0.5206(2) 0.12158(15) 0.0312(6) Uani 1 1 d . . . . .
C17 C 0.19263(16) 0.6220(3) 0.1236(2) 0.0523(9) Uani 1 1 d . . . . .
H17C H 0.2205 0.6448 0.1596 0.063 Uiso 1 1 calc R U . . .
C18 C 0.22458(12) 0.4715(3) 0.22229(16) 0.0412(7) Uani 1 1 d . . . . .
H18C H 0.2573 0.4829 0.2108 0.062 Uiso 1 1 calc R U . . .
H18D H 0.2307 0.4109 0.2522 0.062 Uiso 1 1 calc R U . . .
H18E H 0.2160 0.5396 0.2405 0.062 Uiso 1 1 calc R U . . .
C19 C 0.27814(10) 0.2425(2) 0.16855(12) 0.0244(5) Uani 1 1 d . . . . .
C20 C 0.36490(10) 0.3773(2) 0.24243(12) 0.0247(5) Uani 1 1 d . . . . .
C21 C 0.38344(12) 0.1440(3) 0.23337(15) 0.0358(6) Uani 1 1 d . . . . .
C22 C 0.43350(11) 0.2957(2) 0.16428(13) 0.0282(5) Uani 1 1 d . . . . .
C23 C 0.33962(12) 0.1572(3) 0.09698(15) 0.0374(7) Uani 1 1 d . . . . .
C24 C 0.32732(12) 0.3959(3) 0.10776(14) 0.0328(6) Uani 1 1 d . . . . .
C25 C 0.71639(15) 0.4041(4) 0.26847(18) 0.0644(13) Uani 1 1 d . . . . .
H25A H 0.7065 0.4657 0.2906 0.097 Uiso 1 1 calc R U . . .
H25B H 0.7291 0.4335 0.2357 0.097 Uiso 1 1 calc R U . . .
H25C H 0.7452 0.3603 0.2971 0.097 Uiso 1 1 calc R U . . .
C26 C 0.6647(2) 0.3021(5) 0.34495(17) 0.0876(18) Uani 1 1 d . U . . .
H26 H 0.6929 0.3530 0.3639 0.105 Uiso 1 1 calc R U . . .
C27 C 0.6380(3) 0.2413(7) 0.3799(2) 0.128(3) Uani 1 1 d . U . . .
H27 H 0.6487 0.2515 0.4232 0.154 Uiso 1 1 calc R U . . .
C28 C 0.64778(16) 0.2838(4) 0.28243(14) 0.0527(10) Uani 1 1 d . U . . .
C29 C 0.5978(3) 0.1695(6) 0.3530(3) 0.115(3) Uani 1 1 d . U . . .
H29 H 0.5810 0.1305 0.3780 0.138 Uiso 1 1 calc R U . . .
C30 C 0.60577(15) 0.2095(3) 0.25412(15) 0.0473(9) Uani 1 1 d . U . . .
C31 C 0.5800(2) 0.1503(4) 0.2896(2) 0.0733(15) Uani 1 1 d . U . . .
C32 C 0.5379(3) 0.0689(4) 0.2648(3) 0.096(2) Uani 1 1 d . . . . .
H32 H 0.5262 0.0270 0.2933 0.115 Uiso 1 1 calc R U . . .
C33 C 0.4752(4) -0.0386(5) 0.1848(4) 0.148(4) Uani 1 1 d . . . . .
H33A H 0.4925 -0.1109 0.1994 0.178 Uiso 1 1 calc R U . . .
H33B H 0.4459 -0.0280 0.2030 0.178 Uiso 1 1 calc R U . . .
C34 C 0.4524(2) -0.0431(5) 0.1214(5) 0.155(5) Uani 1 1 d . . . . .
H34A H 0.4127 -0.0355 0.1110 0.186 Uiso 1 1 calc R U . . .
H34B H 0.4597 -0.1172 0.1073 0.186 Uiso 1 1 calc R U . . .
C35 C 0.45060(15) 0.0592(3) 0.0301(3) 0.0721(16) Uani 1 1 d . . . . .
H35 H 0.4224 0.0107 0.0078 0.087 Uiso 1 1 calc R U . . .
C36 C 0.46574(13) 0.1461(3) -0.00371(19) 0.0516(10) Uani 1 1 d . . . . .
C37 C 0.43297(17) 0.1650(5) -0.0651(2) 0.0811(17) Uani 1 1 d . . . . .
H37 H 0.4033 0.1169 -0.0832 0.097 Uiso 1 1 calc R U . . .
C38 C 0.51053(11) 0.2170(3) 0.02135(14) 0.0337(6) Uani 1 1 d . . . . .
C39 C 0.44271(19) 0.2494(6) -0.0987(2) 0.0858(18) Uani 1 1 d . . . . .
H39 H 0.4201 0.2598 -0.1399 0.103 Uiso 1 1 calc R U . . .
C40 C 0.51935(11) 0.3053(3) -0.01372(13) 0.0344(6) Uani 1 1 d . . . . .
C41 C 0.48544(15) 0.3209(4) -0.07318(16) 0.0572(11) Uani 1 1 d . . . . .
H41 H 0.4916 0.3812 -0.0967 0.069 Uiso 1 1 calc R U . . .
C42 C 0.56806(16) 0.4745(3) -0.01049(15) 0.0444(8) Uani 1 1 d . . . . .
H42A H 0.5860 0.4613 -0.0414 0.067 Uiso 1 1 calc R U . . .
H42B H 0.5902 0.5247 0.0212 0.067 Uiso 1 1 calc R U . . .
H42C H 0.5325 0.5080 -0.0302 0.067 Uiso 1 1 calc R U . . .
C43 C 0.77375(11) 0.2513(2) 0.16848(12) 0.0262(5) Uani 1 1 d . . . . .
C44 C 0.86641(11) 0.3378(2) 0.25654(12) 0.0259(5) Uani 1 1 d . . . . .
C45 C 0.87635(11) 0.1138(2) 0.21733(14) 0.0295(6) Uani 1 1 d . . . . .
C46 C 0.93291(10) 0.2883(2) 0.17558(13) 0.0262(5) Uani 1 1 d . . . . .
C47 C 0.82949(11) 0.1754(2) 0.08973(13) 0.0275(5) Uani 1 1 d . . . . .
C48 C 0.83765(11) 0.4140(2) 0.12773(13) 0.0283(5) Uani 1 1 d . . . . .


_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 2.3150(18) . ?
Tb1 O2 2.3297(17) . ?
Tb1 O8 2.3571(19) . ?
Tb1 O3 2.3648(18) . ?
Tb1 O5 2.370(2) . ?
Tb1 N3 2.474(2) . ?
Tb1 O7 2.5082(19) . ?
Tb1 O4 2.6707(19) . ?
Tb1 O1 2.7268(18) . ?
Tb1 Cu1 3.3419(4) . ?
Tb2 O10 2.3016(19) . ?
Tb2 O11 2.3291(18) . ?
Tb2 O14 2.3761(19) . ?
Tb2 O13 2.385(2) . ?
Tb2 O16 2.3917(19) . ?
Tb2 O15 2.452(2) . ?
Tb2 N11 2.472(2) . ?
Tb2 O9 2.590(2) . ?
Tb2 O12 2.783(2) . ?
Tb2 Cu2 3.3400(4) . ?
Cu1 O3 1.8946(19) . ?
Cu1 O2 1.8961(19) . ?
Cu1 N1 1.902(3) . ?
Cu1 N2 1.914(3) . ?
Cu2 N9 1.905(4) . ?
Cu2 O10 1.906(2) . ?
Cu2 O11 1.906(2) . ?
Cu2 N10 1.919(4) . ?
Cr1 C24 2.060(3) . ?
Cr1 C19 2.062(3) . ?
Cr1 C21 2.062(3) . ?
Cr1 C20 2.071(3) . ?
Cr1 C22 2.075(3) . ?
Cr1 C23 2.084(3) . ?
Cr2 C45 2.058(3) . ?
Cr2 C44 2.061(3) . ?
Cr2 C46 2.063(3) . ?
Cr2 C43 2.066(3) . ?
Cr2 C48 2.071(3) . ?
Cr2 C47 2.084(3) . ?
O1 C4 1.382(3) . ?
O1 C1 1.444(3) . ?
O2 C6 1.332(3) . ?
O3 C14 1.322(3) . ?
O4 C16 1.379(3) . ?
O4 C18 1.440(3) . ?
O9 C28 1.383(5) . ?
O9 C25 1.438(5) . ?
O10 C30 1.326(4) . ?
O11 C38 1.331(3) . ?
O12 C40 1.361(4) . ?
O12 C42 1.426(4) . ?
N1 C8 1.270(4) . ?
N1 C9 1.478(4) . ?
N2 C11 1.276(4) . ?
N2 C10 1.483(5) . ?
N3 C19 1.146(3) . ?
N4 C20 1.149(3) . ?
N5 C21 1.139(4) . ?
N6 C22 1.146(4) . ?
N7 C23 1.146(4) . ?
N8 C24 1.145(4) . ?
N9 C32 1.270(8) . ?
N9 C33 1.465(8) . ?
N10 C35 1.272(6) . ?
N10 C34 1.469(7) . ?
N11 C43 1.147(3) . ?
N12 C44 1.144(4) . ?
N13 C45 1.141(4) . ?
N14 C46 1.145(3) . ?
N15 C47 1.149(4) . ?
N16 C48 1.146(4) . ?
C2 C4 1.384(4) . ?
C2 C3 1.397(5) . ?
C3 C5 1.359(5) . ?
C4 C6 1.402(4) . ?
C5 C7 1.407(4) . ?
C6 C7 1.406(4) . ?
C7 C8 1.454(5) . ?
C9 C10 1.479(6) . ?
C11 C12 1.442(5) . ?
C12 C14 1.404(4) . ?
C12 C13 1.409(4) . ?
C13 C15 1.349(6) . ?
C14 C16 1.403(4) . ?
C15 C17 1.399(6) . ?
C16 C17 1.377(4) . ?
C26 C28 1.377(5) . ?
C26 C27 1.423(10) . ?
C27 C29 1.347(11) . ?
C28 C30 1.403(6) . ?
C29 C31 1.399(8) . ?
C30 C31 1.405(5) . ?
C31 C32 1.446(8) . ?
C33 C34 1.386(11) . ?
C35 C36 1.432(7) . ?
C36 C37 1.413(6) . ?
C36 C38 1.413(4) . ?
C37 C39 1.350(8) . ?
C38 C40 1.397(5) . ?
C39 C41 1.382(7) . ?
C40 C41 1.382(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O6 Tb1 O2 82.32(7) . . ?
O6 Tb1 O8 134.45(7) . . ?
O2 Tb1 O8 87.82(7) . . ?
O6 Tb1 O3 80.02(7) . . ?
O2 Tb1 O3 65.26(7) . . ?
O8 Tb1 O3 134.42(7) . . ?
O6 Tb1 O5 74.62(7) . . ?
O2 Tb1 O5 137.12(7) . . ?
O8 Tb1 O5 83.49(7) . . ?
O3 Tb1 O5 141.22(7) . . ?
O6 Tb1 N3 131.30(7) . . ?
O2 Tb1 N3 144.70(7) . . ?
O8 Tb1 N3 75.30(7) . . ?
O3 Tb1 N3 105.37(8) . . ?
O5 Tb1 N3 72.32(8) . . ?
O6 Tb1 O7 145.06(7) . . ?
O2 Tb1 O7 73.92(7) . . ?
O8 Tb1 O7 70.62(7) . . ?
O3 Tb1 O7 66.97(7) . . ?
O5 Tb1 O7 139.49(7) . . ?
N3 Tb1 O7 71.29(7) . . ?
O6 Tb1 O4 73.30(6) . . ?
O2 Tb1 O4 123.02(6) . . ?
O8 Tb1 O4 144.04(6) . . ?
O3 Tb1 O4 60.30(6) . . ?
O5 Tb1 O4 84.30(7) . . ?
N3 Tb1 O4 68.77(7) . . ?
O7 Tb1 O4 98.52(6) . . ?
O6 Tb1 O1 68.41(6) . . ?
O2 Tb1 O1 60.34(6) . . ?
O8 Tb1 O1 68.11(6) . . ?
O3 Tb1 O1 119.32(6) . . ?
O5 Tb1 O1 77.55(7) . . ?
N3 Tb1 O1 134.56(7) . . ?
O7 Tb1 O1 117.87(6) . . ?
O4 Tb1 O1 140.71(6) . . ?
O6 Tb1 Cu1 87.43(5) . . ?
O2 Tb1 Cu1 33.39(5) . . ?
O8 Tb1 Cu1 107.66(5) . . ?
O3 Tb1 Cu1 33.56(5) . . ?
O5 Tb1 Cu1 161.75(5) . . ?
N3 Tb1 Cu1 123.89(6) . . ?
O7 Tb1 Cu1 58.76(5) . . ?
O4 Tb1 Cu1 93.82(4) . . ?
O1 Tb1 Cu1 92.98(4) . . ?
O10 Tb2 O11 66.99(8) . . ?
O10 Tb2 O14 75.51(7) . . ?
O11 Tb2 O14 77.12(7) . . ?
O10 Tb2 O13 140.02(9) . . ?
O11 Tb2 O13 132.38(8) . . ?
O14 Tb2 O13 76.73(8) . . ?
O10 Tb2 O16 137.18(8) . . ?
O11 Tb2 O16 86.75(7) . . ?
O14 Tb2 O16 132.66(7) . . ?
O13 Tb2 O16 82.66(9) . . ?
O10 Tb2 O15 69.23(7) . . ?
O11 Tb2 O15 75.21(7) . . ?
O14 Tb2 O15 141.45(7) . . ?
O13 Tb2 O15 141.62(8) . . ?
O16 Tb2 O15 71.72(7) . . ?
O10 Tb2 N11 108.74(8) . . ?
O11 Tb2 N11 145.26(8) . . ?
O14 Tb2 N11 136.84(7) . . ?
O13 Tb2 N11 74.31(9) . . ?
O16 Tb2 N11 73.90(8) . . ?
O15 Tb2 N11 71.45(8) . . ?
O10 Tb2 O9 62.99(8) . . ?
O11 Tb2 O9 127.26(7) . . ?
O14 Tb2 O9 75.40(7) . . ?
O13 Tb2 O9 82.54(9) . . ?
O16 Tb2 O9 143.22(7) . . ?
O15 Tb2 O9 101.08(8) . . ?
N11 Tb2 O9 69.72(7) . . ?
O10 Tb2 O12 119.87(7) . . ?
O11 Tb2 O12 59.44(7) . . ?
O14 Tb2 O12 68.13(7) . . ?
O13 Tb2 O12 74.04(7) . . ?
O16 Tb2 O12 65.35(7) . . ?
O15 Tb2 O12 117.39(7) . . ?
N11 Tb2 O12 130.66(7) . . ?
O9 Tb2 O12 140.11(7) . . ?
O10 Tb2 Cu2 33.50(6) . . ?
O11 Tb2 Cu2 33.69(5) . . ?
O14 Tb2 Cu2 76.29(5) . . ?
O13 Tb2 Cu2 152.47(7) . . ?
O16 Tb2 Cu2 112.27(5) . . ?
O15 Tb2 Cu2 65.79(5) . . ?
N11 Tb2 Cu2 131.01(6) . . ?
O9 Tb2 Cu2 95.85(6) . . ?
O12 Tb2 Cu2 90.87(5) . . ?
O3 Cu1 O2 83.80(8) . . ?
O3 Cu1 N1 178.80(11) . . ?
O2 Cu1 N1 95.00(10) . . ?
O3 Cu1 N2 94.72(10) . . ?
O2 Cu1 N2 175.26(11) . . ?
N1 Cu1 N2 86.47(12) . . ?
O3 Cu1 Tb1 43.63(6) . . ?
O2 Cu1 Tb1 42.55(5) . . ?
N1 Cu1 Tb1 135.24(9) . . ?
N2 Cu1 Tb1 137.12(9) . . ?
N9 Cu2 O10 94.18(17) . . ?
N9 Cu2 O11 177.06(12) . . ?
O10 Cu2 O11 84.18(8) . . ?
N9 Cu2 N10 87.1(2) . . ?
O10 Cu2 N10 170.55(12) . . ?
O11 Cu2 N10 94.07(14) . . ?
N9 Cu2 Tb2 135.43(16) . . ?
O10 Cu2 Tb2 41.80(6) . . ?
O11 Cu2 Tb2 42.66(6) . . ?
N10 Cu2 Tb2 134.86(13) . . ?
C24 Cr1 C19 87.69(11) . . ?
C24 Cr1 C21 177.71(13) . . ?
C19 Cr1 C21 90.37(11) . . ?
C24 Cr1 C20 90.62(11) . . ?
C19 Cr1 C20 87.60(10) . . ?
C21 Cr1 C20 88.08(12) . . ?
C24 Cr1 C22 89.79(12) . . ?
C19 Cr1 C22 175.95(11) . . ?
C21 Cr1 C22 92.21(12) . . ?
C20 Cr1 C22 95.60(10) . . ?
C24 Cr1 C23 89.44(13) . . ?
C19 Cr1 C23 86.10(11) . . ?
C21 Cr1 C23 91.65(14) . . ?
C20 Cr1 C23 173.69(11) . . ?
C22 Cr1 C23 90.71(11) . . ?
C45 Cr2 C44 88.91(11) . . ?
C45 Cr2 C46 89.53(10) . . ?
C44 Cr2 C46 92.48(11) . . ?
C45 Cr2 C43 95.02(11) . . ?
C44 Cr2 C43 85.81(10) . . ?
C46 Cr2 C43 175.10(11) . . ?
C45 Cr2 C48 175.40(11) . . ?
C44 Cr2 C48 91.28(11) . . ?
C46 Cr2 C48 85.87(11) . . ?
C43 Cr2 C48 89.58(11) . . ?
C45 Cr2 C47 88.35(11) . . ?
C44 Cr2 C47 170.33(10) . . ?
C46 Cr2 C47 96.76(11) . . ?
C43 Cr2 C47 85.20(10) . . ?
C48 Cr2 C47 92.19(11) . . ?
C4 O1 C1 116.0(2) . . ?
C4 O1 Tb1 115.38(16) . . ?
C1 O1 Tb1 127.93(17) . . ?
C6 O2 Cu1 124.93(17) . . ?
C6 O2 Tb1 131.00(17) . . ?
Cu1 O2 Tb1 104.06(8) . . ?
C14 O3 Cu1 126.33(18) . . ?
C14 O3 Tb1 130.16(18) . . ?
Cu1 O3 Tb1 102.81(8) . . ?
C16 O4 C18 115.6(2) . . ?
C16 O4 Tb1 117.84(16) . . ?
C18 O4 Tb1 125.27(18) . . ?
C28 O9 C25 116.9(3) . . ?
C28 O9 Tb2 117.3(2) . . ?
C25 O9 Tb2 125.6(2) . . ?
C30 O10 Cu2 125.1(2) . . ?
C30 O10 Tb2 128.8(2) . . ?
Cu2 O10 Tb2 104.69(9) . . ?
C38 O11 Cu2 123.86(18) . . ?
C38 O11 Tb2 131.72(19) . . ?
Cu2 O11 Tb2 103.65(8) . . ?
C40 O12 C42 118.2(3) . . ?
C40 O12 Tb2 114.88(18) . . ?
C42 O12 Tb2 126.86(19) . . ?
C8 N1 C9 122.9(3) . . ?
C8 N1 Cu1 125.9(2) . . ?
C9 N1 Cu1 111.2(2) . . ?
C11 N2 C10 121.0(3) . . ?
C11 N2 Cu1 125.8(2) . . ?
C10 N2 Cu1 112.8(2) . . ?
C19 N3 Tb1 169.2(2) . . ?
C32 N9 C33 123.4(5) . . ?
C32 N9 Cu2 125.3(4) . . ?
C33 N9 Cu2 111.3(4) . . ?
C35 N10 C34 123.8(5) . . ?
C35 N10 Cu2 125.3(3) . . ?
C34 N10 Cu2 110.8(5) . . ?
C43 N11 Tb2 166.2(2) . . ?
C4 C2 C3 119.4(3) . . ?
C5 C3 C2 120.5(3) . . ?
O1 C4 C2 125.3(3) . . ?
O1 C4 C6 114.1(2) . . ?
C2 C4 C6 120.7(3) . . ?
C3 C5 C7 121.5(3) . . ?
O2 C6 C4 116.7(2) . . ?
O2 C6 C7 123.8(3) . . ?
C4 C6 C7 119.6(2) . . ?
C6 C7 C5 118.4(3) . . ?
C6 C7 C8 123.5(3) . . ?
C5 C7 C8 118.2(3) . . ?
N1 C8 C7 124.9(3) . . ?
N1 C9 C10 110.7(3) . . ?
C9 C10 N2 109.3(3) . . ?
N2 C11 C12 125.4(3) . . ?
C14 C12 C13 118.6(3) . . ?
C14 C12 C11 123.4(3) . . ?
C13 C12 C11 118.0(3) . . ?
C15 C13 C12 121.1(3) . . ?
O3 C14 C16 116.5(2) . . ?
O3 C14 C12 124.2(3) . . ?
C16 C14 C12 119.3(3) . . ?
C13 C15 C17 121.0(3) . . ?
C17 C16 O4 125.7(3) . . ?
C17 C16 C14 120.8(3) . . ?
O4 C16 C14 113.5(2) . . ?
C16 C17 C15 119.1(4) . . ?
N3 C19 Cr1 175.3(2) . . ?
N4 C20 Cr1 174.4(2) . . ?
N5 C21 Cr1 177.0(3) . . ?
N6 C22 Cr1 177.2(3) . . ?
N7 C23 Cr1 175.2(3) . . ?
N8 C24 Cr1 176.8(3) . . ?
C28 C26 C27 117.0(6) . . ?
C29 C27 C26 121.5(5) . . ?
C26 C28 O9 124.3(5) . . ?
C26 C28 C30 121.8(5) . . ?
O9 C28 C30 113.9(3) . . ?
C27 C29 C31 122.3(6) . . ?
O10 C30 C28 117.1(3) . . ?
O10 C30 C31 122.7(4) . . ?
C28 C30 C31 120.2(4) . . ?
C29 C31 C30 117.2(6) . . ?
C29 C31 C32 118.6(5) . . ?
C30 C31 C32 124.1(4) . . ?
N9 C32 C31 125.0(4) . . ?
C34 C33 N9 115.3(5) . . ?
C33 C34 N10 115.1(6) . . ?
N10 C35 C36 125.4(3) . . ?
C37 C36 C38 117.8(4) . . ?
C37 C36 C35 118.3(4) . . ?
C38 C36 C35 123.9(4) . . ?
C39 C37 C36 121.8(4) . . ?
O11 C38 C40 117.6(3) . . ?
O11 C38 C36 122.9(3) . . ?
C40 C38 C36 119.6(3) . . ?
C37 C39 C41 120.1(4) . . ?
O12 C40 C41 126.1(3) . . ?
O12 C40 C38 113.8(2) . . ?
C41 C40 C38 120.1(3) . . ?
C40 C41 C39 120.6(5) . . ?
N11 C43 Cr2 173.2(3) . . ?
N12 C44 Cr2 176.2(2) . . ?
N13 C45 Cr2 177.6(3) . . ?
N14 C46 Cr2 176.4(2) . . ?
N15 C47 Cr2 172.0(2) . . ?
N16 C48 Cr2 177.2(3) . . ?

_refine_diff_density_max         1.490
_refine_diff_density_min         -1.816
_refine_diff_density_rms         0.100
####################################################################### 
# 
# 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_compound6
_database_code_depnum_ccdc_archive 'CCDC 1000398'
_audit_update_record             
;
2015-01-15 deposited with the CCDC.
2015-01-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_formula_moiety         'C48 H52 Cu2 Fe2 N16 O16 Tb2, 7(H2 O)'
_chemical_formula_sum            'C48 H66 Cu2 Fe2 N16 O23 Tb2'
_chemical_formula_weight         1791.78

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'
Fe Fe 0.3463 0.8444 '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      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                   25.6467(6)
_cell_length_b                   11.9352(3)
_cell_length_c                   22.8151(6)
_cell_angle_alpha                90
_cell_angle_beta                 108.669(2)
_cell_angle_gamma                90
_cell_volume                     6616.2(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(1)
_cell_measurement_reflns_used    9111
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      30.52

_exptl_crystal_description       bar
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_crystal_density_diffrn    1.799
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3560
_exptl_absorpt_coefficient_mu    3.252
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.498
_exptl_absorpt_correction_T_max  0.564
_exptl_absorpt_process_details   
; 
R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;

_diffrn_ambient_temperature      200(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'curved graphite'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            202369
_diffrn_reflns_av_unetI/netI     0.0160
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         0.838
_diffrn_reflns_theta_max         30.547
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             20233
_reflns_number_gt                16963
_reflns_threshold_expression     'I > 2σ(I)'

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

_refine_special_details          
;
 The second ligand is slightly disordered. This disorder, however, was too small
 to be properly modelled. This results in large but regular thermal displacement
 parameters in one direction logical for a more or less planar molecule rotating
 around the Tb-Tb axis. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0215P)²+19.3025P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterativ
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         20233
_refine_ls_number_parameters     842
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0289
_refine_ls_wR_factor_ref         0.0722
_refine_ls_wR_factor_gt          0.0631
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_restrained_S_all      1.078
_refine_ls_shift/su_max          0.004
_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 0.36499(2) 0.24670(2) 0.35408(2) 0.01889(3) Uani 1 1 d . . . . .
Tb2 Tb -0.13041(2) 0.28727(2) 0.37124(2) 0.01895(3) Uani 1 1 d . . . . .
Cu1 Cu 0.45357(2) 0.32250(3) 0.49057(2) 0.02748(8) Uani 1 1 d . . . . .
Cu2 Cu -0.02786(2) 0.13252(4) 0.35402(3) 0.04370(12) Uani 1 1 d . . . . .
Fe1 Fe 0.14500(2) 0.26844(3) 0.33105(2) 0.01760(7) Uani 1 1 d . . . . .
Fe2 Fe -0.35319(2) 0.26414(3) 0.32686(2) 0.01680(7) Uani 1 1 d . . . . .
O1 O 0.44081(9) 0.11552(18) 0.32579(10) 0.0278(4) Uani 1 1 d . . . . .
O2 O 0.45049(8) 0.21580(18) 0.42801(10) 0.0260(4) Uani 1 1 d . . . . .
O3 O 0.39607(9) 0.39253(17) 0.42720(10) 0.0290(4) Uani 1 1 d . . . . .
O4 O 0.31905(8) 0.44911(18) 0.33035(11) 0.0301(5) Uani 1 1 d . . . . .
O5 O 0.32356(10) 0.2164(2) 0.24689(10) 0.0359(5) Uani 1 1 d . . . . .
H5A H 0.2891 0.1831 0.2251 0.043 Uiso 1 1 d R U . . .
H5B H 0.3319 0.2567 0.2153 0.043 Uiso 1 1 d R U . . .
O6 O 0.41776(8) 0.34866(18) 0.30703(11) 0.0294(5) Uani 1 1 d . . . . .
H6A H 0.4538 0.3314 0.3124 0.035 Uiso 1 1 d R U . . .
H6B H 0.4078 0.4140 0.2839 0.035 Uiso 1 1 d R U . . .
O7 O 0.34763(9) 0.21027(19) 0.45505(10) 0.0305(4) Uani 1 1 d . . . . .
H7A H 0.3313 0.2617 0.4748 0.037 Uiso 1 1 d R U . . .
H7B H 0.3327 0.1409 0.4602 0.037 Uiso 1 1 d R U . . .
O8 O 0.34762(9) 0.05369(17) 0.36207(10) 0.0297(4) Uani 1 1 d . . . . .
H8A H 0.3569 -0.0033 0.3396 0.036 Uiso 1 1 d R U . . .
H8B H 0.3239 0.0268 0.3823 0.036 Uiso 1 1 d R U . . .
O9 O -0.17217(10) 0.3414(3) 0.25666(11) 0.0433(6) Uani 1 1 d . . . . .
O10 O -0.09383(10) 0.2016(2) 0.30339(11) 0.0349(5) Uani 1 1 d . . . . .
O11 O -0.04503(8) 0.20713(19) 0.41963(10) 0.0291(4) Uani 1 1 d . . . . .
O12 O -0.06122(10) 0.3741(2) 0.48213(11) 0.0362(5) Uani 1 1 d . . . . .
O13 O -0.16861(11) 0.4620(2) 0.38689(14) 0.0487(7) Uani 1 1 d . . . . .
H13A H -0.1725 0.5198 0.3573 0.058 Uiso 1 1 d R U . . .
H13B H -0.1917 0.4748 0.4110 0.058 Uiso 1 1 d R U . . .
O14 O -0.06699(9) 0.42029(19) 0.35394(10) 0.0312(5) Uani 1 1 d . . . . .
H14A H -0.0354 0.3867 0.3503 0.037 Uiso 1 1 d R U . . .
H14B H -0.0794 0.4765 0.3246 0.037 Uiso 1 1 d R U . . .
O15 O -0.14861(9) 0.08375(18) 0.36561(11) 0.0318(5) Uani 1 1 d . . . . .
H15A H -0.1435 0.0375 0.3351 0.038 Uiso 1 1 d R U . . .
H15B H -0.1733 0.0520 0.3824 0.038 Uiso 1 1 d R U . . .
O16 O -0.15252(9) 0.2340(2) 0.46145(10) 0.0308(5) Uani 1 1 d . . . . .
H16A H -0.1729 0.1677 0.4569 0.037 Uiso 1 1 d R U . . .
H16B H -0.1767 0.2881 0.4686 0.037 Uiso 1 1 d R U . . .
O17 O 0.28619(10) 0.0097(2) 0.44293(11) 0.0351(5) Uani 1 1 d . . . . .
H17A H 0.2988 -0.0381 0.4766 0.042 Uiso 1 1 d R U . . .
H17B H 0.2512 0.0341 0.4401 0.042 Uiso 1 1 d R U . . .
O18 O 0.20894(14) 0.1643(3) 0.17164(16) 0.0667(9) Uani 1 1 d . . . . .
H18A H 0.2206 0.2018 0.1405 0.080 Uiso 1 1 d R U . . .
H18B H 0.1795 0.2070 0.1787 0.080 Uiso 1 1 d R U . . .
O19 O -0.20538(11) 0.0325(2) 0.45164(13) 0.0436(6) Uani 1 1 d . . . . .
H19A H -0.2422 0.0550 0.4433 0.052 Uiso 1 1 d R U . . .
H19B H -0.1977 -0.0150 0.4860 0.052 Uiso 1 1 d R U . . .
O20 O -0.21554(11) 0.4016(3) 0.47588(13) 0.0542(8) Uani 1 1 d . . . . .
H20A H -0.2087 0.4426 0.5130 0.065 Uiso 1 1 d R U . . .
H20B H -0.2543 0.4024 0.4578 0.065 Uiso 1 1 d R U . . .
O21 O 0.29149(12) 0.3510(3) 0.50829(14) 0.0548(8) Uani 1 1 d . . . . .
H21A H 0.2651 0.3912 0.4760 0.066 Uiso 1 1 d R U . . .
H21B H 0.3093 0.4006 0.5414 0.066 Uiso 1 1 d R U . . .
O22 O 0.3448(2) 0.3381(4) 0.15674(18) 0.1010(17) Uani 1 1 d . . . . .
H22A H 0.3145 0.3607 0.1206 0.121 Uiso 1 1 d R U . . .
H22B H 0.3598 0.4103 0.1719 0.121 Uiso 1 1 d R U . . .
O23 O 0.2371(2) 0.2749(4) 0.0757(2) 0.1091(17) Uani 1 1 d . . . . .
H23A H 0.1993 0.2526 0.0529 0.131 Uiso 1 1 d R U . . .
H23B H 0.2579 0.2507 0.0495 0.131 Uiso 1 1 d R U . . .
N1 N 0.51150(12) 0.2503(3) 0.55276(13) 0.0350(6) Uani 1 1 d . . . . .
N2 N 0.45925(13) 0.4392(3) 0.55001(13) 0.0380(6) Uani 1 1 d . . . . .
N3 N 0.26469(10) 0.2352(2) 0.33393(12) 0.0280(5) Uani 1 1 d . . . . .
N4 N 0.13392(11) 0.4294(3) 0.22159(13) 0.0339(6) Uani 1 1 d . . . . .
N5 N 0.10333(15) 0.0835(3) 0.23327(19) 0.0569(10) Uani 1 1 d . . . . .
N6 N 0.02858(11) 0.3058(3) 0.34034(15) 0.0375(6) Uani 1 1 d . . . . .
N7 N 0.17427(13) 0.1020(3) 0.44087(17) 0.0499(9) Uani 1 1 d . . . . .
N8 N 0.18985(14) 0.4581(3) 0.42527(16) 0.0482(8) Uani 1 1 d . . . . .
N9 N -0.01770(19) 0.0505(3) 0.2861(3) 0.0769(16) Uani 1 1 d . . . . .
N10 N 0.02890(15) 0.0432(3) 0.4078(3) 0.0694(14) Uani 1 1 d . . . . .
N11 N -0.23088(10) 0.2573(2) 0.33660(13) 0.0309(6) Uani 1 1 d . . . . .
N12 N -0.37028(12) 0.3799(2) 0.20137(13) 0.0352(6) Uani 1 1 d . . . . .
N13 N -0.39017(14) 0.0417(3) 0.25862(17) 0.0458(8) Uani 1 1 d . . . . .
N14 N -0.47334(11) 0.3086(2) 0.32030(15) 0.0354(6) Uani 1 1 d . . . . .
N15 N -0.31274(12) 0.1234(3) 0.44713(14) 0.0377(6) Uani 1 1 d . . . . .
N16 N -0.32894(13) 0.4881(3) 0.39794(15) 0.0409(7) Uani 1 1 d . . . . .
C1 C 0.44414(15) 0.0883(3) 0.26541(16) 0.0368(7) Uani 1 1 d . . . . .
H1A H 0.4794 0.1147 0.2623 0.055 Uiso 1 1 calc R U . . .
H1B H 0.4139 0.1249 0.2335 0.055 Uiso 1 1 calc R U . . .
H1C H 0.4415 0.0070 0.2594 0.055 Uiso 1 1 calc R U . . .
C2 C 0.52324(14) 0.0022(3) 0.37379(18) 0.0368(7) Uani 1 1 d . . . . .
H2 H 0.5208 -0.0344 0.3360 0.044 Uiso 1 1 calc R U . . .
C3 C 0.56590(14) -0.0243(3) 0.4284(2) 0.0456(9) Uani 1 1 d . . . . .
H3 H 0.5920 -0.0803 0.4277 0.055 Uiso 1 1 calc R U . . .
C4 C 0.48496(12) 0.0822(2) 0.37582(15) 0.0271(6) Uani 1 1 d . . . . .
C5 C 0.57010(13) 0.0297(3) 0.48213(19) 0.0405(8) Uani 1 1 d . . . . .
H5C H 0.5991 0.0104 0.5186 0.049 Uiso 1 1 calc R U . . .
C6 C 0.48907(11) 0.1391(2) 0.43080(14) 0.0250(5) Uani 1 1 d . . . . .
C7 C 0.53241(12) 0.1137(3) 0.48510(16) 0.0306(6) Uani 1 1 d . . . . .
C8 C 0.54007(13) 0.1680(3) 0.54409(16) 0.0366(7) Uani 1 1 d . . . . .
H8C H 0.5685 0.1403 0.5790 0.044 Uiso 1 1 calc R U . . .
C9 C 0.5194(2) 0.2996(4) 0.61446(18) 0.0561(11) Uani 1 1 d . . . . .
H9A H 0.5583 0.2908 0.6406 0.067 Uiso 1 1 calc R U . . .
H9B H 0.4961 0.2597 0.6348 0.067 Uiso 1 1 calc R U . . .
C10 C 0.50471(19) 0.4204(4) 0.60843(19) 0.0551(11) Uani 1 1 d . . . . .
H10A H 0.4932 0.4444 0.6440 0.066 Uiso 1 1 calc R U . . .
H10B H 0.5372 0.4654 0.6085 0.066 Uiso 1 1 calc R U . . .
C11 C 0.43152(15) 0.5300(3) 0.54051(17) 0.0382(8) Uani 1 1 d . . . . .
H11 H 0.4392 0.5821 0.5737 0.046 Uiso 1 1 calc R U . . .
C12 C 0.38946(14) 0.5602(3) 0.48346(16) 0.0320(6) Uani 1 1 d . . . . .
C13 C 0.36269(17) 0.6634(3) 0.4811(2) 0.0465(9) Uani 1 1 d . . . . .
H13C H 0.3731 0.7111 0.5163 0.056 Uiso 1 1 calc R U . . .
C14 C 0.37367(12) 0.4909(2) 0.43092(14) 0.0262(6) Uani 1 1 d . . . . .
C15 C 0.3221(2) 0.6964(4) 0.4293(2) 0.0590(12) Uani 1 1 d . . . . .
H15C H 0.3048 0.7670 0.4287 0.071 Uiso 1 1 calc R U . . .
C16 C 0.33117(13) 0.5259(3) 0.37803(16) 0.0307(6) Uani 1 1 d . . . . .
C17 C 0.30555(17) 0.6281(3) 0.3769(2) 0.0500(10) Uani 1 1 d . . . . .
H17C H 0.2770 0.6515 0.3409 0.060 Uiso 1 1 calc R U . . .
C18 C 0.27389(14) 0.4780(3) 0.27610(17) 0.0399(8) Uani 1 1 d . . . . .
H18C H 0.2405 0.4889 0.2875 0.060 Uiso 1 1 calc R U . . .
H18D H 0.2678 0.4173 0.2457 0.060 Uiso 1 1 calc R U . . .
H18E H 0.2826 0.5473 0.2581 0.060 Uiso 1 1 calc R U . . .
C19 C 0.21942(11) 0.2452(2) 0.33135(13) 0.0217(5) Uani 1 1 d . . . . .
C20 C 0.13592(11) 0.3717(2) 0.26231(13) 0.0233(5) Uani 1 1 d . . . . .
C21 C 0.11860(13) 0.1505(3) 0.27057(16) 0.0323(6) Uani 1 1 d . . . . .
C22 C 0.07149(12) 0.2920(2) 0.33575(14) 0.0248(5) Uani 1 1 d . . . . .
C23 C 0.16151(12) 0.1634(3) 0.39992(16) 0.0317(6) Uani 1 1 d . . . . .
C24 C 0.17204(12) 0.3890(3) 0.38937(14) 0.0283(6) Uani 1 1 d . . . . .
C25 C -0.21971(17) 0.4131(4) 0.2313(2) 0.0596(13) Uani 1 1 d . . . . .
H25A H -0.2097 0.4766 0.2099 0.089 Uiso 1 1 calc R U . . .
H25B H -0.2323 0.4409 0.2649 0.089 Uiso 1 1 calc R U . . .
H25C H -0.2493 0.3703 0.2020 0.089 Uiso 1 1 calc R U . . .
C26 C -0.1698(3) 0.3090(6) 0.15205(18) 0.084(2) Uani 1 1 d . . . . .
H26 H -0.1987 0.3607 0.1340 0.101 Uiso 1 1 calc R U . . .
C27 C -0.1453(4) 0.2501(8) 0.1159(3) 0.126(4) Uani 1 1 d . . . . .
H27 H -0.1576 0.2626 0.0725 0.151 Uiso 1 1 calc R U . . .
C28 C -0.15141(17) 0.2909(4) 0.21506(16) 0.0488(11) Uani 1 1 d . . . . .
C29 C -0.1046(4) 0.1755(7) 0.1399(3) 0.110(3) Uani 1 1 d . . . . .
H29 H -0.0894 0.1359 0.1131 0.132 Uiso 1 1 calc R U . . .
C30 C -0.10864(18) 0.2150(4) 0.24197(17) 0.0478(11) Uani 1 1 d . . . . .
C31 C -0.0837(2) 0.1547(4) 0.2056(2) 0.0716(18) Uani 1 1 d . . . . .
C32 C -0.0421(3) 0.0712(5) 0.2290(3) 0.098(3) Uani 1 1 d . . . . .
H32 H -0.0319 0.0276 0.1995 0.118 Uiso 1 1 calc R U . . .
C33 C 0.0180(4) -0.0447(5) 0.3078(5) 0.133(4) Uani 1 1 d . . . . .
H33A H -0.0048 -0.1132 0.3020 0.160 Uiso 1 1 calc R U . . .
H33B H 0.0423 -0.0524 0.2819 0.160 Uiso 1 1 calc R U . . .
C34 C 0.0507(2) -0.0379(5) 0.3698(6) 0.155(5) Uani 1 1 d . . . . .
H34A H 0.0882 -0.0144 0.3719 0.186 Uiso 1 1 calc R U . . .
H34B H 0.0535 -0.1134 0.3886 0.186 Uiso 1 1 calc R U . . .
C35 C 0.04975(17) 0.0556(4) 0.4655(4) 0.079(2) Uani 1 1 d . . . . .
H35 H 0.0776 0.0042 0.4870 0.094 Uiso 1 1 calc R U . . .
C36 C 0.03464(14) 0.1424(4) 0.5018(2) 0.0564(13) Uani 1 1 d . . . . .
C37 C 0.06710(19) 0.1564(6) 0.5634(3) 0.084(2) Uani 1 1 d . . . . .
H37 H 0.0968 0.1063 0.5811 0.101 Uiso 1 1 calc R U . . .
C38 C -0.01033(12) 0.2167(3) 0.47714(16) 0.0346(7) Uani 1 1 d . . . . .
C39 C 0.0571(2) 0.2404(7) 0.5985(3) 0.092(2) Uani 1 1 d . . . . .
H39 H 0.0796 0.2478 0.6404 0.110 Uiso 1 1 calc R U . . .
C40 C -0.01923(13) 0.3045(3) 0.51310(15) 0.0366(8) Uani 1 1 d . . . . .
C41 C 0.01420(17) 0.3158(5) 0.57391(19) 0.0601(13) Uani 1 1 d . . . . .
H41 H 0.0079 0.3747 0.5988 0.072 Uiso 1 1 calc R U . . .
C42 C -0.06716(18) 0.4781(3) 0.51073(18) 0.0452(9) Uani 1 1 d . . . . .
H42A H -0.0879 0.4656 0.5395 0.068 Uiso 1 1 calc R U . . .
H42B H -0.0870 0.5317 0.4788 0.068 Uiso 1 1 calc R U . . .
H42C H -0.0307 0.5081 0.5333 0.068 Uiso 1 1 calc R U . . .
C43 C -0.27703(11) 0.2552(2) 0.33124(13) 0.0235(5) Uani 1 1 d . . . . .
C44 C -0.36561(11) 0.3375(2) 0.24798(13) 0.0242(5) Uani 1 1 d . . . . .
C45 C -0.37555(12) 0.1247(2) 0.28345(14) 0.0269(6) Uani 1 1 d . . . . .
C46 C -0.42895(11) 0.2882(2) 0.32265(13) 0.0237(5) Uani 1 1 d . . . . .
C47 C -0.33044(12) 0.1780(3) 0.40347(14) 0.0258(5) Uani 1 1 d . . . . .
C48 C -0.33729(12) 0.4055(2) 0.37062(14) 0.0260(6) Uani 1 1 d . . . . .


_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 2.323(2) . ?
Tb1 O2 2.3284(19) . ?
Tb1 O5 2.362(2) . ?
Tb1 O8 2.364(2) . ?
Tb1 O3 2.366(2) . ?
Tb1 N3 2.468(2) . ?
Tb1 O7 2.520(2) . ?
Tb1 O4 2.666(2) . ?
Tb1 O1 2.730(2) . ?
Tb1 Cu1 3.3387(4) . ?
Tb2 O10 2.292(2) . ?
Tb2 O11 2.320(2) . ?
Tb2 O13 2.379(3) . ?
Tb2 O16 2.389(2) . ?
Tb2 O14 2.395(2) . ?
Tb2 N11 2.467(2) . ?
Tb2 O15 2.469(2) . ?
Tb2 O9 2.570(2) . ?
Tb2 O12 2.784(2) . ?
Tb2 Cu2 3.3384(4) . ?
Cu1 O2 1.896(2) . ?
Cu1 O3 1.897(2) . ?
Cu1 N1 1.901(3) . ?
Cu1 N2 1.917(3) . ?
Cu2 N10 1.902(5) . ?
Cu2 O10 1.904(3) . ?
Cu2 O11 1.910(2) . ?
Cu2 N9 1.921(4) . ?
Fe1 C19 1.927(3) . ?
Fe1 C24 1.932(3) . ?
Fe1 C21 1.935(3) . ?
Fe1 C22 1.943(3) . ?
Fe1 C23 1.948(3) . ?
Fe1 C20 1.949(3) . ?
Fe2 C43 1.927(3) . ?
Fe2 C45 1.928(3) . ?
Fe2 C44 1.934(3) . ?
Fe2 C46 1.936(3) . ?
Fe2 C48 1.936(3) . ?
Fe2 C47 1.949(3) . ?
O1 C4 1.384(4) . ?
O1 C1 1.444(4) . ?
O2 C6 1.335(3) . ?
O3 C14 1.321(3) . ?
O4 C16 1.380(4) . ?
O4 C18 1.440(4) . ?
O9 C28 1.368(5) . ?
O9 C25 1.449(5) . ?
O10 C30 1.339(4) . ?
O11 C38 1.334(4) . ?
O12 C40 1.364(4) . ?
O12 C42 1.433(4) . ?
N1 C8 1.278(5) . ?
N1 C9 1.478(5) . ?
N2 C11 1.276(5) . ?
N2 C10 1.480(5) . ?
N3 C19 1.150(4) . ?
N4 C20 1.144(4) . ?
N5 C21 1.141(4) . ?
N6 C22 1.150(4) . ?
N7 C23 1.149(4) . ?
N8 C24 1.149(4) . ?
N9 C32 1.276(9) . ?
N9 C33 1.444(9) . ?
N10 C35 1.262(8) . ?
N10 C34 1.519(9) . ?
N11 C43 1.151(4) . ?
N12 C44 1.149(4) . ?
N13 C45 1.143(4) . ?
N14 C46 1.149(4) . ?
N15 C47 1.154(4) . ?
N16 C48 1.149(4) . ?
C2 C4 1.381(4) . ?
C2 C3 1.405(5) . ?
C3 C5 1.359(6) . ?
C4 C6 1.400(4) . ?
C5 C7 1.409(5) . ?
C6 C7 1.407(4) . ?
C7 C8 1.449(5) . ?
C9 C10 1.486(7) . ?
C11 C12 1.445(5) . ?
C12 C13 1.403(5) . ?
C12 C14 1.405(4) . ?
C13 C15 1.358(6) . ?
C14 C16 1.406(4) . ?
C15 C17 1.397(6) . ?
C16 C17 1.381(5) . ?
C26 C28 1.379(5) . ?
C26 C27 1.379(11) . ?
C27 C29 1.348(12) . ?
C28 C30 1.403(7) . ?
C29 C31 1.442(9) . ?
C30 C31 1.399(6) . ?
C31 C32 1.432(10) . ?
C33 C34 1.398(12) . ?
C35 C36 1.454(8) . ?
C36 C37 1.396(8) . ?
C36 C38 1.421(5) . ?
C37 C39 1.357(10) . ?
C38 C40 1.394(6) . ?
C39 C41 1.392(8) . ?
C40 C41 1.384(5) . ?

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 O2 82.23(8) . . ?
O6 Tb1 O5 74.76(8) . . ?
O2 Tb1 O5 137.15(8) . . ?
O6 Tb1 O8 134.28(7) . . ?
O2 Tb1 O8 86.96(8) . . ?
O5 Tb1 O8 84.10(8) . . ?
O6 Tb1 O3 79.97(8) . . ?
O2 Tb1 O3 65.11(7) . . ?
O5 Tb1 O3 141.37(8) . . ?
O8 Tb1 O3 133.77(8) . . ?
O6 Tb1 N3 132.07(8) . . ?
O2 Tb1 N3 144.09(8) . . ?
O5 Tb1 N3 72.66(9) . . ?
O8 Tb1 N3 75.46(8) . . ?
O3 Tb1 N3 105.56(8) . . ?
O6 Tb1 O7 144.34(8) . . ?
O2 Tb1 O7 73.24(7) . . ?
O5 Tb1 O7 140.14(8) . . ?
O8 Tb1 O7 70.65(7) . . ?
O3 Tb1 O7 66.46(8) . . ?
N3 Tb1 O7 71.46(8) . . ?
O6 Tb1 O4 73.53(7) . . ?
O2 Tb1 O4 122.90(7) . . ?
O5 Tb1 O4 84.56(8) . . ?
O8 Tb1 O4 144.73(7) . . ?
O3 Tb1 O4 60.25(7) . . ?
N3 Tb1 O4 69.28(8) . . ?
O7 Tb1 O4 98.39(7) . . ?
O6 Tb1 O1 68.08(7) . . ?
O2 Tb1 O1 60.23(7) . . ?
O5 Tb1 O1 77.63(8) . . ?
O8 Tb1 O1 68.01(7) . . ?
O3 Tb1 O1 118.95(7) . . ?
N3 Tb1 O1 134.65(8) . . ?
O7 Tb1 O1 117.70(7) . . ?
O4 Tb1 O1 140.67(7) . . ?
O6 Tb1 Cu1 88.05(6) . . ?
O2 Tb1 Cu1 33.43(5) . . ?
O5 Tb1 Cu1 162.48(6) . . ?
O8 Tb1 Cu1 106.31(6) . . ?
O3 Tb1 Cu1 33.68(5) . . ?
N3 Tb1 Cu1 123.11(6) . . ?
O7 Tb1 Cu1 57.37(5) . . ?
O4 Tb1 Cu1 93.92(5) . . ?
O1 Tb1 Cu1 93.01(5) . . ?
O10 Tb2 O11 67.00(9) . . ?
O10 Tb2 O13 140.32(10) . . ?
O11 Tb2 O13 131.40(9) . . ?
O10 Tb2 O16 136.43(9) . . ?
O11 Tb2 O16 85.90(8) . . ?
O13 Tb2 O16 83.19(10) . . ?
O10 Tb2 O14 74.80(8) . . ?
O11 Tb2 O14 76.36(8) . . ?
O13 Tb2 O14 77.15(9) . . ?
O16 Tb2 O14 132.81(8) . . ?
O10 Tb2 N11 109.29(9) . . ?
O11 Tb2 N11 145.35(9) . . ?
O13 Tb2 N11 74.76(10) . . ?
O16 Tb2 N11 74.10(8) . . ?
O14 Tb2 N11 137.57(8) . . ?
O10 Tb2 O15 68.74(8) . . ?
O11 Tb2 O15 75.70(8) . . ?
O13 Tb2 O15 142.20(9) . . ?
O16 Tb2 O15 71.94(8) . . ?
O14 Tb2 O15 140.42(8) . . ?
N11 Tb2 O15 71.35(9) . . ?
O10 Tb2 O9 63.42(9) . . ?
O11 Tb2 O9 127.60(8) . . ?
O13 Tb2 O9 82.79(10) . . ?
O16 Tb2 O9 143.76(8) . . ?
O14 Tb2 O9 75.49(8) . . ?
N11 Tb2 O9 70.01(8) . . ?
O15 Tb2 O9 100.62(9) . . ?
O10 Tb2 O12 120.02(8) . . ?
O11 Tb2 O12 59.41(8) . . ?
O13 Tb2 O12 73.17(8) . . ?
O16 Tb2 O12 64.81(8) . . ?
O14 Tb2 O12 68.52(7) . . ?
N11 Tb2 O12 129.91(8) . . ?
O15 Tb2 O12 117.94(8) . . ?
O9 Tb2 O12 140.13(8) . . ?
O10 Tb2 Cu2 33.42(6) . . ?
O11 Tb2 Cu2 33.76(6) . . ?
O13 Tb2 Cu2 151.68(7) . . ?
O16 Tb2 Cu2 111.55(6) . . ?
O14 Tb2 Cu2 75.23(6) . . ?
N11 Tb2 Cu2 131.56(7) . . ?
O15 Tb2 Cu2 65.95(5) . . ?
O9 Tb2 Cu2 96.13(7) . . ?
O12 Tb2 Cu2 90.92(5) . . ?
O2 Cu1 O3 83.53(9) . . ?
O2 Cu1 N1 95.26(11) . . ?
O3 Cu1 N1 178.76(12) . . ?
O2 Cu1 N2 175.11(12) . . ?
O3 Cu1 N2 94.79(11) . . ?
N1 Cu1 N2 86.39(13) . . ?
O2 Cu1 Tb1 42.59(6) . . ?
O3 Cu1 Tb1 43.76(6) . . ?
N1 Cu1 Tb1 135.17(9) . . ?
N2 Cu1 Tb1 137.03(9) . . ?
N10 Cu2 O10 169.14(14) . . ?
N10 Cu2 O11 94.41(17) . . ?
O10 Cu2 O11 83.72(9) . . ?
N10 Cu2 N9 87.8(2) . . ?
O10 Cu2 N9 93.14(19) . . ?
O11 Cu2 N9 174.26(13) . . ?
N10 Cu2 Tb2 134.71(16) . . ?
O10 Cu2 Tb2 41.52(6) . . ?
O11 Cu2 Tb2 42.44(6) . . ?
N9 Cu2 Tb2 133.84(17) . . ?
C19 Fe1 C24 88.18(12) . . ?
C19 Fe1 C21 91.02(13) . . ?
C24 Fe1 C21 178.08(15) . . ?
C19 Fe1 C22 176.80(12) . . ?
C24 Fe1 C22 89.70(13) . . ?
C21 Fe1 C22 91.17(13) . . ?
C19 Fe1 C23 86.85(12) . . ?
C24 Fe1 C23 89.22(14) . . ?
C21 Fe1 C23 92.47(15) . . ?
C22 Fe1 C23 90.74(12) . . ?
C19 Fe1 C20 87.54(11) . . ?
C24 Fe1 C20 90.42(13) . . ?
C21 Fe1 C20 87.81(14) . . ?
C22 Fe1 C20 94.86(12) . . ?
C23 Fe1 C20 174.39(12) . . ?
C43 Fe2 C45 96.23(12) . . ?
C43 Fe2 C44 86.31(12) . . ?
C45 Fe2 C44 88.84(13) . . ?
C43 Fe2 C46 174.65(12) . . ?
C45 Fe2 C46 88.49(12) . . ?
C44 Fe2 C46 91.31(12) . . ?
C43 Fe2 C48 88.80(12) . . ?
C45 Fe2 C48 174.96(12) . . ?
C44 Fe2 C48 91.72(13) . . ?
C46 Fe2 C48 86.49(12) . . ?
C43 Fe2 C47 85.23(12) . . ?
C45 Fe2 C47 87.68(13) . . ?
C44 Fe2 C47 170.44(12) . . ?
C46 Fe2 C47 97.49(12) . . ?
C48 Fe2 C47 92.54(13) . . ?
C4 O1 C1 116.1(2) . . ?
C4 O1 Tb1 115.23(17) . . ?
C1 O1 Tb1 128.20(19) . . ?
C6 O2 Cu1 125.00(19) . . ?
C6 O2 Tb1 130.93(19) . . ?
Cu1 O2 Tb1 103.98(8) . . ?
C14 O3 Cu1 126.2(2) . . ?
C14 O3 Tb1 130.06(19) . . ?
Cu1 O3 Tb1 102.56(9) . . ?
C16 O4 C18 115.8(3) . . ?
C16 O4 Tb1 117.93(18) . . ?
C18 O4 Tb1 124.9(2) . . ?
C28 O9 C25 116.6(3) . . ?
C28 O9 Tb2 117.8(2) . . ?
C25 O9 Tb2 125.3(3) . . ?
C30 O10 Cu2 125.9(2) . . ?
C30 O10 Tb2 127.8(3) . . ?
Cu2 O10 Tb2 105.06(10) . . ?
C38 O11 Cu2 124.2(2) . . ?
C38 O11 Tb2 131.6(2) . . ?
Cu2 O11 Tb2 103.80(9) . . ?
C40 O12 C42 118.2(3) . . ?
C40 O12 Tb2 114.3(2) . . ?
C42 O12 Tb2 127.3(2) . . ?
C8 N1 C9 122.8(3) . . ?
C8 N1 Cu1 125.6(2) . . ?
C9 N1 Cu1 111.5(3) . . ?
C11 N2 C10 121.2(3) . . ?
C11 N2 Cu1 125.8(2) . . ?
C10 N2 Cu1 112.7(3) . . ?
C19 N3 Tb1 168.2(2) . . ?
C32 N9 C33 123.6(6) . . ?
C32 N9 Cu2 125.2(4) . . ?
C33 N9 Cu2 111.1(5) . . ?
C35 N10 C34 124.0(5) . . ?
C35 N10 Cu2 126.0(3) . . ?
C34 N10 Cu2 109.6(5) . . ?
C43 N11 Tb2 166.1(3) . . ?
C4 C2 C3 119.1(4) . . ?
C5 C3 C2 120.5(3) . . ?
C2 C4 O1 125.0(3) . . ?
C2 C4 C6 121.0(3) . . ?
O1 C4 C6 114.0(2) . . ?
C3 C5 C7 121.6(3) . . ?
O2 C6 C4 116.6(3) . . ?
O2 C6 C7 123.7(3) . . ?
C4 C6 C7 119.7(3) . . ?
C6 C7 C5 118.1(3) . . ?
C6 C7 C8 123.7(3) . . ?
C5 C7 C8 118.1(3) . . ?
N1 C8 C7 125.0(3) . . ?
N1 C9 C10 110.1(3) . . ?
N2 C10 C9 109.5(3) . . ?
N2 C11 C12 125.4(3) . . ?
C13 C12 C14 118.7(3) . . ?
C13 C12 C11 117.9(3) . . ?
C14 C12 C11 123.4(3) . . ?
C15 C13 C12 121.2(4) . . ?
O3 C14 C12 124.4(3) . . ?
O3 C14 C16 116.3(3) . . ?
C12 C14 C16 119.3(3) . . ?
C13 C15 C17 120.9(4) . . ?
O4 C16 C17 125.8(3) . . ?
O4 C16 C14 113.3(3) . . ?
C17 C16 C14 120.8(3) . . ?
C16 C17 C15 119.1(4) . . ?
N3 C19 Fe1 176.5(3) . . ?
N4 C20 Fe1 175.2(3) . . ?
N5 C21 Fe1 177.4(4) . . ?
N6 C22 Fe1 178.0(3) . . ?
N7 C23 Fe1 176.2(3) . . ?
N8 C24 Fe1 177.3(3) . . ?
C28 C26 C27 118.3(7) . . ?
C29 C27 C26 122.3(6) . . ?
O9 C28 C26 125.1(5) . . ?
O9 C28 C30 113.9(3) . . ?
C26 C28 C30 121.1(5) . . ?
C27 C29 C31 121.3(6) . . ?
O10 C30 C31 121.9(5) . . ?
O10 C30 C28 117.1(3) . . ?
C31 C30 C28 121.0(4) . . ?
C30 C31 C32 124.4(5) . . ?
C30 C31 C29 116.1(6) . . ?
C32 C31 C29 119.5(5) . . ?
N9 C32 C31 125.4(4) . . ?
C34 C33 N9 114.3(6) . . ?
C33 C34 N10 113.8(5) . . ?
N10 C35 C36 125.3(4) . . ?
C37 C36 C38 118.1(5) . . ?
C37 C36 C35 118.5(5) . . ?
C38 C36 C35 123.4(4) . . ?
C39 C37 C36 121.2(5) . . ?
O11 C38 C40 117.4(3) . . ?
O11 C38 C36 122.5(4) . . ?
C40 C38 C36 120.1(4) . . ?
C37 C39 C41 121.0(5) . . ?
O12 C40 C41 126.4(4) . . ?
O12 C40 C38 113.8(3) . . ?
C41 C40 C38 119.8(4) . . ?
C40 C41 C39 119.8(6) . . ?
N11 C43 Fe2 174.6(3) . . ?
N12 C44 Fe2 176.5(3) . . ?
N13 C45 Fe2 177.7(3) . . ?
N14 C46 Fe2 176.3(3) . . ?
N15 C47 Fe2 173.4(3) . . ?
N16 C48 Fe2 177.5(3) . . ?

_refine_diff_density_max         2.326
_refine_diff_density_min         -2.032
_refine_diff_density_rms         0.113
####################################################################### 
# 
# 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_compound7
_database_code_depnum_ccdc_archive 'CCDC 1000399'
_audit_update_record             
;
2015-01-15 deposited with the CCDC.
2015-01-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_formula_moiety         'C25 H26 Co Cu N8 O7 Tb, 4(H2 O)'
_chemical_formula_sum            'C25 H34 Co Cu N8 O11 Tb'
_chemical_formula_weight         903.99

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'
Co Co 0.3494 0.9721 '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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'

_cell_length_a                   12.9082(3)
_cell_length_b                   14.9710(4)
_cell_length_c                   16.9463(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3274.85(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(1)
_cell_measurement_reflns_used    9830
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      30.53

_exptl_crystal_description       plate
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_crystal_density_diffrn    1.834
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1796
_exptl_absorpt_coefficient_mu    3.348
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.526
_exptl_absorpt_correction_T_max  0.648
_exptl_absorpt_process_details   
; 
R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;

_diffrn_ambient_temperature      200(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'curved graphite'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            49038
_diffrn_reflns_av_unetI/netI     0.0167
_diffrn_reflns_av_R_equivalents  0.0216
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.404
_diffrn_reflns_theta_max         30.571
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10033
_reflns_number_gt                9644
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.812
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_fraction_full    1.000

_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0149P)²+1.0041P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_abs_structure_details 
;
 Flack x determined using 4243 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.035(2)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         10033
_refine_ls_number_parameters     435
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0166
_refine_ls_R_factor_gt           0.0146
_refine_ls_wR_factor_ref         0.0339
_refine_ls_wR_factor_gt          0.0331
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.053
_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 0.41297(2) 0.59822(2) 0.08737(2) 0.01437(2) Uani 1 1 d . . . . .
Cu1 Cu 0.20487(2) 0.44897(2) 0.09096(2) 0.01705(5) Uani 1 1 d . . . . .
Co1 Co 0.83443(2) 0.60113(2) 0.09133(2) 0.01376(5) Uani 1 1 d . . . . .
O1 O 0.47381(13) 0.56695(12) 0.22880(10) 0.0223(4) Uani 1 1 d . . . . .
O2 O 0.30641(13) 0.50188(12) 0.16347(10) 0.0171(3) Uani 1 1 d . . . . .
O3 O 0.29747(12) 0.50823(12) 0.01342(10) 0.0171(3) Uani 1 1 d . . . . .
O4 O 0.47079(14) 0.56095(14) -0.05228(11) 0.0244(4) Uani 1 1 d . . . . .
O5 O 0.49059(13) 0.45280(11) 0.08823(13) 0.0271(3) Uani 1 1 d . . . . .
H5A H 0.4529 0.4044 0.0989 0.032 Uiso 1 1 d R U . . .
H5B H 0.5482 0.4294 0.0712 0.032 Uiso 1 1 d R U . . .
O6 O 0.44709(15) 0.73674(13) 0.16145(12) 0.0267(4) Uani 1 1 d . . . . .
H6A H 0.3959 0.7731 0.1793 0.032 Uiso 1 1 d R U . . .
H6B H 0.5006 0.7705 0.1446 0.032 Uiso 1 1 d R U . . .
O7 O 0.25172(14) 0.67069(13) 0.11984(13) 0.0331(5) Uani 1 1 d . . . . .
H7A H 0.2436 0.7292 0.1237 0.040 Uiso 1 1 d R U . . .
H7B H 0.1905 0.6404 0.1237 0.040 Uiso 1 1 d R U . . .
O8 O 0.75390(18) 0.66262(15) 0.40640(15) 0.0439(5) Uani 1 1 d . . . . .
H8A H 0.7754 0.6698 0.3541 0.053 Uiso 1 1 d R U . . .
H8B H 0.7225 0.6052 0.4096 0.053 Uiso 1 1 d R U . . .
O9 O 0.72319(17) 0.34117(14) 0.31599(12) 0.0321(4) Uani 1 1 d . . . . .
H9A H 0.7406 0.3641 0.2679 0.039 Uiso 1 1 d R U . . .
H9B H 0.7070 0.3919 0.3449 0.039 Uiso 1 1 d R U . . .
O10 O 0.64879(18) 0.34158(16) 0.05416(15) 0.0444(6) Uani 1 1 d . . . . .
H10A H 0.6798 0.3406 0.0017 0.053 Uiso 1 1 d R U . . .
H10B H 0.6973 0.3554 0.0946 0.053 Uiso 1 1 d R U . . .
O11A O 0.3520(4) 0.3134(3) 0.0725(4) 0.0519(12) Uani 0.6 1 d . . P A 1
H11A H 0.3237 0.2597 0.0979 0.062 Uiso 0.6 1 d R U P A 1
H11B H 0.3452 0.3011 0.0169 0.062 Uiso 0.6 1 d R U P A 1
O11B O 0.3679(8) 0.3059(5) 0.1217(4) 0.060(2) Uani 0.4 1 d . . P B 2
H11C H 0.3237 0.2597 0.0979 0.072 Uiso 0.4 1 d R U P B 2
H11D H 0.4215 0.2825 0.1525 0.072 Uiso 0.4 1 d R U P B 2
N1 N 0.13351(16) 0.38644(13) 0.17829(12) 0.0192(4) Uani 1 1 d . . . . .
N2 N 0.12586(16) 0.38983(14) 0.00585(12) 0.0205(4) Uani 1 1 d . . . . .
N3 N 0.60123(14) 0.62973(13) 0.08209(13) 0.0220(4) Uani 1 1 d . . . . .
N4 N 0.7822(2) 0.42603(17) 0.17348(16) 0.0334(6) Uani 1 1 d . . . . .
N5 N 0.81500(18) 0.51545(17) -0.07003(14) 0.0296(5) Uani 1 1 d . . . . .
N6 N 1.06766(14) 0.56836(14) 0.09902(13) 0.0229(4) Uani 1 1 d . . . . .
N7 N 0.8419(2) 0.67372(17) 0.25850(14) 0.0343(5) Uani 1 1 d . . . . .
N8 N 0.88778(17) 0.77422(14) 0.00614(14) 0.0259(5) Uani 1 1 d . . . . .
C1 C 0.56624(18) 0.6020(2) 0.26545(16) 0.0294(5) Uani 1 1 d . . . . .
H1A H 0.5496 0.6235 0.3186 0.044 Uiso 1 1 calc R U . . .
H1B H 0.5932 0.6516 0.2337 0.044 Uiso 1 1 calc R U . . .
H1C H 0.6186 0.5548 0.2689 0.044 Uiso 1 1 calc R U . . .
C2 C 0.42343(19) 0.50036(16) 0.26992(14) 0.0190(4) Uani 1 1 d . . . . .
C3 C 0.4563(2) 0.46778(19) 0.34194(15) 0.0238(5) Uani 1 1 d . . . . .
H3 H 0.5192 0.4887 0.3645 0.029 Uiso 1 1 calc R U . . .
C4 C 0.39678(19) 0.4037(2) 0.38170(14) 0.0257(5) Uani 1 1 d . . . . .
H4 H 0.4191 0.3810 0.4312 0.031 Uiso 1 1 calc R U . . .
C5 C 0.3063(2) 0.37424(18) 0.34874(15) 0.0239(5) Uani 1 1 d . . . . .
H5C H 0.2650 0.3320 0.3764 0.029 Uiso 1 1 calc R U . . .
C6 C 0.27317(17) 0.40553(18) 0.27423(13) 0.0188(4) Uani 1 1 d . . . . .
C7 C 0.33233(18) 0.46891(15) 0.23368(14) 0.0163(4) Uani 1 1 d . . . . .
C8 C 0.17377(19) 0.37474(16) 0.24621(15) 0.0204(5) Uani 1 1 d . . . . .
H8C H 0.1334 0.3417 0.2829 0.024 Uiso 1 1 calc R U . . .
C9 C 0.0269(2) 0.3527(2) 0.16819(17) 0.0259(6) Uani 1 1 d . . . . .
H9C H -0.0216 0.4039 0.1692 0.031 Uiso 1 1 calc R U . . .
H9D H 0.0097 0.3135 0.2134 0.031 Uiso 1 1 calc R U . . .
C10 C 0.01074(19) 0.30130(17) 0.09285(18) 0.0272(5) Uani 1 1 d . . . . .
H10C H -0.0588 0.2735 0.0941 0.033 Uiso 1 1 calc R U . . .
H10D H 0.0625 0.2526 0.0901 0.033 Uiso 1 1 calc R U . . .
C11 C 0.0196(2) 0.3579(2) 0.01916(17) 0.0269(6) Uani 1 1 d . . . . .
H11E H -0.0030 0.3223 -0.0270 0.032 Uiso 1 1 calc R U . . .
H11F H -0.0274 0.4099 0.0239 0.032 Uiso 1 1 calc R U . . .
C12 C 0.1651(2) 0.37387(17) -0.06219(16) 0.0231(5) Uani 1 1 d . . . . .
H12 H 0.1239 0.3395 -0.0973 0.028 Uiso 1 1 calc R U . . .
C13 C 0.26486(17) 0.40229(18) -0.09138(15) 0.0219(4) Uani 1 1 d . . . . .
C14 C 0.2990(2) 0.3639(2) -0.16292(17) 0.0294(6) Uani 1 1 d . . . . .
H14 H 0.2569 0.3207 -0.1886 0.035 Uiso 1 1 calc R U . . .
C15 C 0.3916(2) 0.3881(2) -0.19579(16) 0.0330(7) Uani 1 1 d . . . . .
H15 H 0.4144 0.3606 -0.2432 0.040 Uiso 1 1 calc R U . . .
C16 C 0.4524(2) 0.4531(2) -0.15944(16) 0.0285(6) Uani 1 1 d . . . . .
H16 H 0.5171 0.4696 -0.1818 0.034 Uiso 1 1 calc R U . . .
C17 C 0.41837(19) 0.49359(15) -0.09081(15) 0.0216(4) Uani 1 1 d . . . . .
C18 C 0.32486(19) 0.46829(17) -0.05373(14) 0.0186(4) Uani 1 1 d . . . . .
C19 C 0.55494(19) 0.6016(2) -0.09458(17) 0.0336(6) Uani 1 1 d . . . . .
H19A H 0.6129 0.5595 -0.0980 0.050 Uiso 1 1 calc R U . . .
H19B H 0.5774 0.6557 -0.0668 0.050 Uiso 1 1 calc R U . . .
H19C H 0.5319 0.6175 -0.1479 0.050 Uiso 1 1 calc R U . . .
C20 C 0.68969(16) 0.62274(14) 0.08562(16) 0.0168(4) Uani 1 1 d . . . . .
C21 C 0.80321(18) 0.49103(17) 0.14146(15) 0.0208(5) Uani 1 1 d . . . . .
C22 C 0.82473(17) 0.54698(17) -0.00891(14) 0.0197(4) Uani 1 1 d . . . . .
C23 C 0.97951(16) 0.57951(14) 0.09633(14) 0.0170(4) Uani 1 1 d . . . . .
C24 C 0.83957(19) 0.64997(16) 0.19403(14) 0.0207(4) Uani 1 1 d . . . . .
C25 C 0.86640(17) 0.71078(16) 0.04086(14) 0.0187(4) Uani 1 1 d . . . . .


_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 O3 2.3681(17) . ?
Tb1 O2 2.3738(16) . ?
Tb1 O5 2.3965(17) . ?
Tb1 O7 2.4109(18) . ?
Tb1 O6 2.4639(19) . ?
Tb1 N3 2.4771(18) . ?
Tb1 N8 2.503(2) 2_465 ?
Tb1 O4 2.5434(18) . ?
Tb1 O1 2.5651(17) . ?
Tb1 Cu1 3.4944(3) . ?
Cu1 O2 1.9634(17) . ?
Cu1 N2 1.976(2) . ?
Cu1 N1 1.979(2) . ?
Cu1 O3 1.9855(17) . ?
Co1 C22 1.886(3) . ?
Co1 C24 1.889(3) . ?
Co1 C25 1.896(2) . ?
Co1 C21 1.898(3) . ?
Co1 C20 1.899(2) . ?
Co1 C23 1.902(2) . ?
O1 C2 1.379(3) . ?
O1 C1 1.444(3) . ?
O2 C7 1.331(3) . ?
O3 C18 1.333(3) . ?
O4 C17 1.379(3) . ?
O4 C19 1.437(3) . ?
N1 C8 1.275(3) . ?
N1 C9 1.476(3) . ?
N2 C12 1.282(3) . ?
N2 C11 1.470(3) . ?
N3 C20 1.148(3) . ?
N4 C21 1.147(3) . ?
N5 C22 1.145(3) . ?
N6 C23 1.151(3) . ?
N7 C24 1.149(3) . ?
N8 C25 1.151(3) . ?
N8 Tb1 2.503(2) 2_565 ?
C2 C3 1.381(3) . ?
C2 C7 1.408(3) . ?
C3 C4 1.402(4) . ?
C4 C5 1.368(4) . ?
C5 C6 1.413(3) . ?
C6 C7 1.398(3) . ?
C6 C8 1.444(3) . ?
C9 C10 1.505(4) . ?
C10 C11 1.514(4) . ?
C12 C13 1.444(3) . ?
C13 C18 1.408(3) . ?
C13 C14 1.412(4) . ?
C14 C15 1.368(4) . ?
C15 C16 1.394(4) . ?
C16 C17 1.383(4) . ?
C17 C18 1.413(3) . ?

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
O3 Tb1 O2 64.98(5) . . ?
O3 Tb1 O5 75.50(6) . . ?
O2 Tb1 O5 71.76(6) . . ?
O3 Tb1 O7 80.40(6) . . ?
O2 Tb1 O7 69.46(6) . . ?
O5 Tb1 O7 140.21(6) . . ?
O3 Tb1 O6 149.43(6) . . ?
O2 Tb1 O6 109.77(6) . . ?
O5 Tb1 O6 133.37(7) . . ?
O7 Tb1 O6 70.08(7) . . ?
O3 Tb1 N3 134.98(6) . . ?
O2 Tb1 N3 134.73(6) . . ?
O5 Tb1 N3 76.29(6) . . ?
O7 Tb1 N3 140.31(7) . . ?
O6 Tb1 N3 71.50(7) . . ?
O3 Tb1 N8 90.99(7) . 2_465 ?
O2 Tb1 N8 137.08(6) . 2_465 ?
O5 Tb1 N8 138.70(7) . 2_465 ?
O7 Tb1 N8 71.88(7) . 2_465 ?
O6 Tb1 N8 72.76(7) . 2_465 ?
N3 Tb1 N8 87.66(7) . 2_465 ?
O3 Tb1 O4 64.38(6) . . ?
O2 Tb1 O4 122.83(6) . . ?
O5 Tb1 O4 71.56(7) . . ?
O7 Tb1 O4 124.36(7) . . ?
O6 Tb1 O4 127.32(6) . . ?
N3 Tb1 O4 73.76(7) . . ?
N8 Tb1 O4 67.44(7) 2_465 . ?
O3 Tb1 O1 125.69(6) . . ?
O2 Tb1 O1 63.83(5) . . ?
O5 Tb1 O1 72.58(7) . . ?
O7 Tb1 O1 97.66(7) . . ?
O6 Tb1 O1 67.84(6) . . ?
N3 Tb1 O1 76.59(7) . . ?
N8 Tb1 O1 140.41(7) 2_465 . ?
O4 Tb1 O1 137.69(5) . . ?
O3 Tb1 Cu1 33.02(4) . . ?
O2 Tb1 Cu1 32.51(4) . . ?
O5 Tb1 Cu1 74.96(4) . . ?
O7 Tb1 Cu1 67.68(5) . . ?
O6 Tb1 Cu1 131.81(5) . . ?
N3 Tb1 Cu1 151.22(5) . . ?
N8 Tb1 Cu1 113.52(5) 2_465 . ?
O4 Tb1 Cu1 95.82(4) . . ?
O1 Tb1 Cu1 95.88(4) . . ?
O2 Cu1 N2 169.15(8) . . ?
O2 Cu1 N1 91.92(8) . . ?
N2 Cu1 N1 95.37(8) . . ?
O2 Cu1 O3 80.33(6) . . ?
N2 Cu1 O3 91.60(8) . . ?
N1 Cu1 O3 170.62(8) . . ?
O2 Cu1 Tb1 40.52(5) . . ?
N2 Cu1 Tb1 132.11(6) . . ?
N1 Cu1 Tb1 132.33(6) . . ?
O3 Cu1 Tb1 40.54(5) . . ?
C22 Co1 C24 176.74(11) . . ?
C22 Co1 C25 88.87(10) . . ?
C24 Co1 C25 94.18(10) . . ?
C22 Co1 C21 90.90(11) . . ?
C24 Co1 C21 86.05(11) . . ?
C25 Co1 C21 179.60(11) . . ?
C22 Co1 C20 87.82(10) . . ?
C24 Co1 C20 90.89(11) . . ?
C25 Co1 C20 92.50(10) . . ?
C21 Co1 C20 87.81(10) . . ?
C22 Co1 C23 91.85(10) . . ?
C24 Co1 C23 89.44(10) . . ?
C25 Co1 C23 87.32(10) . . ?
C21 Co1 C23 92.37(10) . . ?
C20 Co1 C23 179.63(11) . . ?
C2 O1 C1 115.8(2) . . ?
C2 O1 Tb1 117.36(14) . . ?
C1 O1 Tb1 126.05(15) . . ?
C7 O2 Cu1 125.29(15) . . ?
C7 O2 Tb1 124.42(14) . . ?
Cu1 O2 Tb1 106.97(7) . . ?
C18 O3 Cu1 121.60(15) . . ?
C18 O3 Tb1 122.68(14) . . ?
Cu1 O3 Tb1 106.44(7) . . ?
C17 O4 C19 116.4(2) . . ?
C17 O4 Tb1 117.20(15) . . ?
C19 O4 Tb1 126.37(17) . . ?
C8 N1 C9 115.9(2) . . ?
C8 N1 Cu1 123.40(17) . . ?
C9 N1 Cu1 120.63(17) . . ?
C12 N2 C11 116.5(2) . . ?
C12 N2 Cu1 122.44(18) . . ?
C11 N2 Cu1 121.02(17) . . ?
C20 N3 Tb1 163.02(19) . . ?
C25 N8 Tb1 169.9(2) . 2_565 ?
O1 C2 C3 123.8(2) . . ?
O1 C2 C7 114.5(2) . . ?
C3 C2 C7 121.6(2) . . ?
C2 C3 C4 119.8(2) . . ?
C5 C4 C3 119.5(2) . . ?
C4 C5 C6 121.1(2) . . ?
C7 C6 C5 119.9(2) . . ?
C7 C6 C8 122.7(2) . . ?
C5 C6 C8 117.2(2) . . ?
O2 C7 C6 123.6(2) . . ?
O2 C7 C2 118.4(2) . . ?
C6 C7 C2 118.0(2) . . ?
N1 C8 C6 128.0(2) . . ?
N1 C9 C10 113.8(2) . . ?
C9 C10 C11 113.8(2) . . ?
N2 C11 C10 112.3(2) . . ?
N2 C12 C13 127.3(2) . . ?
C18 C13 C14 120.2(2) . . ?
C18 C13 C12 122.8(2) . . ?
C14 C13 C12 116.9(2) . . ?
C15 C14 C13 121.0(3) . . ?
C14 C15 C16 119.8(3) . . ?
C17 C16 C15 119.9(3) . . ?
O4 C17 C16 124.3(2) . . ?
O4 C17 C18 113.9(2) . . ?
C16 C17 C18 121.8(2) . . ?
O3 C18 C13 123.8(2) . . ?
O3 C18 C17 119.1(2) . . ?
C13 C18 C17 117.2(2) . . ?
N3 C20 Co1 175.4(2) . . ?
N4 C21 Co1 177.7(3) . . ?
N5 C22 Co1 177.3(2) . . ?
N6 C23 Co1 178.5(2) . . ?
N7 C24 Co1 175.2(2) . . ?
N8 C25 Co1 175.7(2) . . ?

_refine_diff_density_max         0.651
_refine_diff_density_min         -0.326
_refine_diff_density_rms         0.058
####################################################################### 
# 
# 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_compound8
_database_code_depnum_ccdc_archive 'CCDC 1000400'
_audit_update_record             
;
2015-01-15 deposited with the CCDC.
2015-01-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_formula_moiety         'C25 H26 Cr Cu N8 O7 Tb, 4(H2 O)'
_chemical_formula_sum            'C25 H34 Cr Cu N8 O11 Tb'
_chemical_formula_weight         897.06

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'
Cr Cr 0.3209 0.6236 '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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   13.2421(3)
_cell_length_b                   15.1115(4)
_cell_length_c                   17.0360(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3409.04(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(1)
_cell_measurement_reflns_used    9930
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      29.40

_exptl_crystal_description       needle
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_crystal_density_diffrn    1.748
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1784
_exptl_absorpt_coefficient_mu    3.049
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.583
_exptl_absorpt_correction_T_max  0.648
_exptl_absorpt_process_details   
; 
R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;

_diffrn_ambient_temperature      200(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'curved graphite'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            73633
_diffrn_reflns_av_unetI/netI     0.0387
_diffrn_reflns_av_R_equivalents  0.0590
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.369
_diffrn_reflns_theta_max         30.559
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             10451
_reflns_number_gt                9333
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.815
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    1.000

_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0238P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_abs_structure_details 
;
 Flack x determined using 3907 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.025(4)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         10451
_refine_ls_number_parameters     435
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0353
_refine_ls_R_factor_gt           0.0267
_refine_ls_wR_factor_ref         0.0510
_refine_ls_wR_factor_gt          0.0486
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.011
_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 0.58587(2) 0.09405(2) 0.09057(2) 0.01492(4) Uani 1 1 d . . . . .
Cu1 Cu 0.79093(3) -0.05060(3) 0.09538(3) 0.01795(9) Uani 1 1 d . . . . .
Cr1 Cr 0.16093(4) 0.10258(4) 0.09908(4) 0.01539(12) Uani 1 1 d . . . . .
O1 O 0.5285(2) 0.0542(2) -0.04812(17) 0.0264(7) Uani 1 1 d . . . . .
O2 O 0.69889(19) 0.00539(19) 0.01772(16) 0.0178(6) Uani 1 1 d . . . . .
O3 O 0.6917(2) 0.00139(19) 0.16703(16) 0.0180(6) Uani 1 1 d . . . . .
O4 O 0.5281(2) 0.0657(2) 0.23199(17) 0.0233(7) Uani 1 1 d . . . . .
O5 O 0.5123(2) -0.05006(18) 0.0933(2) 0.0284(6) Uani 1 1 d . . . . .
H5A H 0.4511 -0.0687 0.0741 0.034 Uiso 1 1 d R U . . .
H5B H 0.5493 -0.0988 0.0965 0.034 Uiso 1 1 d R U . . .
O6 O 0.5493(2) 0.2347(2) 0.16020(18) 0.0282(7) Uani 1 1 d . . . . .
H6A H 0.5994 0.2767 0.1730 0.034 Uiso 1 1 d R U . . .
H6B H 0.4979 0.2732 0.1445 0.034 Uiso 1 1 d R U . . .
O7 O 0.7395(2) 0.1689(2) 0.1224(2) 0.0369(9) Uani 1 1 d . . . . .
H7A H 0.8002 0.1378 0.1215 0.044 Uiso 1 1 d R U . . .
H7B H 0.7474 0.2282 0.1288 0.044 Uiso 1 1 d R U . . .
O8 O 0.7178(3) 0.3387(2) 0.1758(2) 0.0374(8) Uani 1 1 d . . . . .
H8A H 0.7448 0.3588 0.2222 0.045 Uiso 1 1 d R U . . .
H8B H 0.7122 0.3856 0.1392 0.045 Uiso 1 1 d R U . . .
O9 O 0.7518(3) -0.3340(3) 0.0774(2) 0.0515(10) Uani 1 1 d . . . . .
H9A H 0.7205 -0.3915 0.0797 0.062 Uiso 1 1 d R U . . .
H9B H 0.7947 -0.3346 0.1230 0.062 Uiso 1 1 d R U . . .
O10 O 0.3543(3) -0.1577(3) 0.0663(2) 0.0488(10) Uani 1 1 d . . . . .
H10A H 0.3067 -0.1496 0.1078 0.059 Uiso 1 1 d R U . . .
H10B H 0.3239 -0.1631 0.0173 0.059 Uiso 1 1 d R U . . .
O11A O 0.6440(8) -0.1896(7) 0.1183(5) 0.064(3) Uani 0.7 1 d . . P A 1
H11A H 0.6772 -0.2412 0.0969 0.076 Uiso 0.7 1 d R U P A 1
H11B H 0.6010 -0.2101 0.1578 0.076 Uiso 0.7 1 d R U P A 1
O11B O 0.6476(17) -0.1892(15) 0.0734(12) 0.063(6) Uani 0.3 1 d . . P B 2
H11C H 0.6772 -0.2412 0.0969 0.076 Uiso 0.3 1 d R U P B 2
H11D H 0.5927 -0.2185 0.0463 0.076 Uiso 0.3 1 d R U P B 2
N1 N 0.8692(3) -0.1087(2) 0.0112(2) 0.0213(7) Uani 1 1 d . . . . .
N2 N 0.8621(2) -0.1097(2) 0.1830(2) 0.0214(8) Uani 1 1 d . . . . .
N3 N 0.4021(2) 0.1242(2) 0.0854(2) 0.0232(7) Uani 1 1 d . . . . .
N4 N 0.2136(3) -0.0817(3) 0.1844(2) 0.0371(10) Uani 1 1 d . . . . .
N5 N 0.1651(4) 0.1766(3) 0.2744(3) 0.0447(11) Uani 1 1 d . . . . .
N6 N -0.0797(2) 0.0717(2) 0.1047(2) 0.0255(7) Uani 1 1 d . . . . .
N7 N 0.1802(3) 0.0112(3) -0.0700(2) 0.0341(10) Uani 1 1 d . . . . .
N8 N 0.1082(3) 0.2817(2) 0.0051(2) 0.0276(8) Uani 1 1 d . . . . .
C1 C 0.4455(3) 0.0921(4) -0.0906(3) 0.0377(10) Uani 1 1 d . . . . .
H1A H 0.4676 0.1078 -0.1437 0.057 Uiso 1 1 calc R U . . .
H1B H 0.4219 0.1453 -0.0633 0.057 Uiso 1 1 calc R U . . .
H1C H 0.3904 0.0490 -0.0937 0.057 Uiso 1 1 calc R U . . .
C2 C 0.5822(3) -0.0114(3) -0.0862(3) 0.0234(8) Uani 1 1 d . . . . .
C3 C 0.5510(4) -0.0523(4) -0.1551(3) 0.0313(11) Uani 1 1 d . . . . .
H3 H 0.4877 -0.0372 -0.1777 0.038 Uiso 1 1 calc R U . . .
C4 C 0.6122(4) -0.1151(3) -0.1908(3) 0.0366(13) Uani 1 1 d . . . . .
H4 H 0.5913 -0.1426 -0.2382 0.044 Uiso 1 1 calc R U . . .
C5 C 0.7027(4) -0.1374(3) -0.1574(3) 0.0335(11) Uani 1 1 d . . . . .
H5C H 0.7450 -0.1795 -0.1826 0.040 Uiso 1 1 calc R U . . .
C6 C 0.7339(3) -0.0987(3) -0.0862(3) 0.0238(8) Uani 1 1 d . . . . .
C7 C 0.6738(3) -0.0344(3) -0.0493(2) 0.0202(9) Uani 1 1 d . . . . .
C8 C 0.8317(3) -0.1248(3) -0.0565(3) 0.0251(9) Uani 1 1 d . . . . .
H8C H 0.8731 -0.1579 -0.0914 0.030 Uiso 1 1 calc R U . . .
C9 C 0.9742(3) -0.1378(3) 0.0254(3) 0.0304(11) Uani 1 1 d . . . . .
H9C H 1.0183 -0.0851 0.0302 0.036 Uiso 1 1 calc R U . . .
H9D H 0.9979 -0.1728 -0.0202 0.036 Uiso 1 1 calc R U . . .
C10 C 0.9831(3) -0.1929(3) 0.0986(3) 0.0297(10) Uani 1 1 d . . . . .
H10C H 0.9328 -0.2413 0.0962 0.036 Uiso 1 1 calc R U . . .
H10D H 1.0510 -0.2202 0.1000 0.036 Uiso 1 1 calc R U . . .
C11 C 0.9672(3) -0.1421(3) 0.1729(3) 0.0296(11) Uani 1 1 d . . . . .
H11E H 0.9848 -0.1805 0.2180 0.036 Uiso 1 1 calc R U . . .
H11F H 1.0137 -0.0908 0.1735 0.036 Uiso 1 1 calc R U . . .
C12 C 0.8234(3) -0.1217(3) 0.2505(2) 0.0217(9) Uani 1 1 d . . . . .
H12 H 0.8634 -0.1537 0.2871 0.026 Uiso 1 1 calc R U . . .
C13 C 0.7260(3) -0.0925(3) 0.2781(2) 0.0197(7) Uani 1 1 d . . . . .
C14 C 0.6936(3) -0.1232(3) 0.3522(3) 0.0256(10) Uani 1 1 d . . . . .
H14 H 0.7342 -0.1642 0.3803 0.031 Uiso 1 1 calc R U . . .
C15 C 0.6050(3) -0.0948(3) 0.3841(2) 0.0287(9) Uani 1 1 d . . . . .
H15 H 0.5831 -0.1174 0.4333 0.034 Uiso 1 1 calc R U . . .
C16 C 0.5467(3) -0.0328(3) 0.3446(2) 0.0261(10) Uani 1 1 d . . . . .
H16 H 0.4848 -0.0130 0.3667 0.031 Uiso 1 1 calc R U . . .
C17 C 0.5786(3) 0.0000(3) 0.2735(2) 0.0190(8) Uani 1 1 d . . . . .
C18 C 0.6670(3) -0.0306(3) 0.2373(2) 0.0161(8) Uani 1 1 d . . . . .
C19 C 0.4384(3) 0.1006(4) 0.2685(3) 0.0339(11) Uani 1 1 d . . . . .
H19A H 0.3869 0.0542 0.2714 0.051 Uiso 1 1 calc R U . . .
H19B H 0.4127 0.1503 0.2373 0.051 Uiso 1 1 calc R U . . .
H19C H 0.4547 0.1212 0.3215 0.051 Uiso 1 1 calc R U . . .
C20 C 0.3158(3) 0.1218(2) 0.0899(3) 0.0200(7) Uani 1 1 d . . . . .
C21 C 0.1926(3) -0.0168(3) 0.1532(3) 0.0247(9) Uani 1 1 d . . . . .
C22 C 0.1617(3) 0.1546(3) 0.2105(3) 0.0271(9) Uani 1 1 d . . . . .
C23 C 0.0063(3) 0.0815(3) 0.1036(2) 0.0201(8) Uani 1 1 d . . . . .
C24 C 0.1702(3) 0.0424(3) -0.0095(2) 0.0222(9) Uani 1 1 d . . . . .
C25 C 0.1285(3) 0.2205(3) 0.0417(2) 0.0214(8) Uani 1 1 d . . . . .


_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 O2 2.361(3) . ?
Tb1 O3 2.371(3) . ?
Tb1 O5 2.386(3) . ?
Tb1 O7 2.390(3) . ?
Tb1 N3 2.477(3) . ?
Tb1 O6 2.481(3) . ?
Tb1 N8 2.504(4) 3 ?
Tb1 O1 2.554(3) . ?
Tb1 O4 2.564(3) . ?
Tb1 Cu1 3.4868(4) . ?
Cu1 O3 1.958(3) . ?
Cu1 N1 1.975(3) . ?
Cu1 N2 1.979(3) . ?
Cu1 O2 1.988(3) . ?
Cr1 C22 2.056(5) . ?
Cr1 C24 2.064(4) . ?
Cr1 C21 2.069(5) . ?
Cr1 C23 2.074(4) . ?
Cr1 C20 2.076(3) . ?
Cr1 C25 2.077(4) . ?
O1 C2 1.382(5) . ?
O1 C1 1.434(5) . ?
O2 C7 1.332(5) . ?
O3 C18 1.332(5) . ?
O4 C17 1.391(5) . ?
O4 C19 1.441(4) . ?
N1 C8 1.279(5) . ?
N1 C9 1.478(5) . ?
N2 C12 1.272(5) . ?
N2 C11 1.486(5) . ?
N3 C20 1.147(4) . ?
N4 C21 1.150(6) . ?
N5 C22 1.139(6) . ?
N6 C23 1.148(5) . ?
N7 C24 1.142(5) . ?
N8 C25 1.148(5) . ?
N8 Tb1 2.504(4) 3_455 ?
C2 C3 1.389(6) . ?
C2 C7 1.410(6) . ?
C3 C4 1.390(7) . ?
C4 C5 1.368(7) . ?
C5 C6 1.408(6) . ?
C6 C7 1.405(6) . ?
C6 C8 1.446(6) . ?
C9 C10 1.505(7) . ?
C10 C11 1.494(7) . ?
C12 C13 1.442(5) . ?
C13 C18 1.402(6) . ?
C13 C14 1.413(6) . ?
C14 C15 1.363(6) . ?
C15 C16 1.388(6) . ?
C16 C17 1.375(6) . ?
C17 C18 1.402(5) . ?

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
O2 Tb1 O3 65.10(8) . . ?
O2 Tb1 O5 75.60(10) . . ?
O3 Tb1 O5 72.04(10) . . ?
O2 Tb1 O7 81.26(10) . . ?
O3 Tb1 O7 69.59(10) . . ?
O5 Tb1 O7 140.78(10) . . ?
O2 Tb1 N3 135.10(10) . . ?
O3 Tb1 N3 135.14(10) . . ?
O5 Tb1 N3 76.55(10) . . ?
O7 Tb1 N3 139.23(11) . . ?
O2 Tb1 O6 149.42(9) . . ?
O3 Tb1 O6 111.01(10) . . ?
O5 Tb1 O6 133.82(10) . . ?
O7 Tb1 O6 69.67(10) . . ?
N3 Tb1 O6 70.59(10) . . ?
O2 Tb1 N8 90.50(11) . 3 ?
O3 Tb1 N8 136.94(10) . 3 ?
O5 Tb1 N8 138.20(12) . 3 ?
O7 Tb1 N8 72.10(12) . 3 ?
N3 Tb1 N8 87.41(11) . 3 ?
O6 Tb1 N8 72.06(11) . 3 ?
O2 Tb1 O1 64.45(9) . . ?
O3 Tb1 O1 123.03(10) . . ?
O5 Tb1 O1 71.44(11) . . ?
O7 Tb1 O1 125.09(11) . . ?
N3 Tb1 O1 73.63(11) . . ?
O6 Tb1 O1 125.87(10) . . ?
N8 Tb1 O1 67.02(11) 3 . ?
O2 Tb1 O4 126.04(9) . . ?
O3 Tb1 O4 64.00(9) . . ?
O5 Tb1 O4 72.98(11) . . ?
O7 Tb1 O4 96.87(11) . . ?
N3 Tb1 O4 76.75(10) . . ?
O6 Tb1 O4 68.62(10) . . ?
N8 Tb1 O4 140.54(11) 3 . ?
O1 Tb1 O4 137.84(8) . . ?
O2 Tb1 Cu1 33.18(7) . . ?
O3 Tb1 Cu1 32.49(7) . . ?
O5 Tb1 Cu1 75.25(7) . . ?
O7 Tb1 Cu1 68.17(8) . . ?
N3 Tb1 Cu1 151.78(8) . . ?
O6 Tb1 Cu1 132.66(7) . . ?
N8 Tb1 Cu1 113.18(8) 3 . ?
O1 Tb1 Cu1 96.07(7) . . ?
O4 Tb1 Cu1 96.06(6) . . ?
O3 Cu1 N1 169.45(13) . . ?
O3 Cu1 N2 91.73(13) . . ?
N1 Cu1 N2 95.57(13) . . ?
O3 Cu1 O2 80.38(10) . . ?
N1 Cu1 O2 91.59(13) . . ?
N2 Cu1 O2 170.52(12) . . ?
O3 Cu1 Tb1 40.59(8) . . ?
N1 Cu1 Tb1 132.09(10) . . ?
N2 Cu1 Tb1 132.19(10) . . ?
O2 Cu1 Tb1 40.54(8) . . ?
C22 Cr1 C24 174.81(17) . . ?
C22 Cr1 C21 85.47(18) . . ?
C24 Cr1 C21 90.20(18) . . ?
C22 Cr1 C23 91.70(16) . . ?
C24 Cr1 C23 91.38(15) . . ?
C21 Cr1 C23 92.85(16) . . ?
C22 Cr1 C20 90.63(18) . . ?
C24 Cr1 C20 86.31(16) . . ?
C21 Cr1 C20 87.44(15) . . ?
C23 Cr1 C20 177.67(17) . . ?
C22 Cr1 C25 96.16(17) . . ?
C24 Cr1 C25 88.19(16) . . ?
C21 Cr1 C25 178.36(17) . . ?
C23 Cr1 C25 86.86(16) . . ?
C20 Cr1 C25 92.79(15) . . ?
C2 O1 C1 116.3(4) . . ?
C2 O1 Tb1 116.7(2) . . ?
C1 O1 Tb1 126.9(3) . . ?
C7 O2 Cu1 122.1(3) . . ?
C7 O2 Tb1 123.3(2) . . ?
Cu1 O2 Tb1 106.28(12) . . ?
C18 O3 Cu1 125.5(3) . . ?
C18 O3 Tb1 124.2(2) . . ?
Cu1 O3 Tb1 106.92(12) . . ?
C17 O4 C19 116.0(3) . . ?
C17 O4 Tb1 117.0(2) . . ?
C19 O4 Tb1 126.2(3) . . ?
C8 N1 C9 117.1(4) . . ?
C8 N1 Cu1 122.4(3) . . ?
C9 N1 Cu1 120.5(3) . . ?
C12 N2 C11 115.8(4) . . ?
C12 N2 Cu1 123.7(3) . . ?
C11 N2 Cu1 120.5(3) . . ?
C20 N3 Tb1 166.3(3) . . ?
C25 N8 Tb1 170.4(3) . 3_455 ?
O1 C2 C3 124.2(4) . . ?
O1 C2 C7 114.3(4) . . ?
C3 C2 C7 121.5(4) . . ?
C2 C3 C4 120.0(4) . . ?
C5 C4 C3 119.8(4) . . ?
C4 C5 C6 120.9(5) . . ?
C7 C6 C5 120.4(4) . . ?
C7 C6 C8 122.6(4) . . ?
C5 C6 C8 116.9(4) . . ?
O2 C7 C6 123.7(4) . . ?
O2 C7 C2 119.0(4) . . ?
C6 C7 C2 117.3(4) . . ?
N1 C8 C6 127.7(4) . . ?
N1 C9 C10 111.9(3) . . ?
C11 C10 C9 114.1(4) . . ?
N2 C11 C10 113.5(4) . . ?
N2 C12 C13 127.6(4) . . ?
C18 C13 C14 119.5(4) . . ?
C18 C13 C12 122.8(4) . . ?
C14 C13 C12 117.5(4) . . ?
C15 C14 C13 121.0(4) . . ?
C14 C15 C16 119.9(4) . . ?
C17 C16 C15 120.0(4) . . ?
C16 C17 O4 123.9(4) . . ?
C16 C17 C18 121.7(4) . . ?
O4 C17 C18 114.4(3) . . ?
O3 C18 C17 118.8(3) . . ?
O3 C18 C13 123.3(3) . . ?
C17 C18 C13 117.8(3) . . ?
N3 C20 Cr1 173.8(3) . . ?
N4 C21 Cr1 177.3(4) . . ?
N5 C22 Cr1 174.1(4) . . ?
N6 C23 Cr1 178.2(4) . . ?
N7 C24 Cr1 176.4(4) . . ?
N8 C25 Cr1 174.6(4) . . ?

_refine_diff_density_max         0.818
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.091

################################################################################
