# Electronic Supplementary Material for CrystEngComm
# This journal is (c) The Royal Society of Chemistry 2009

data_global

_journal_coden_Cambridge         1350

loop_
_publ_author_name
'Takashi Kajiwara'
'Tomonari Hiraizumi'
'Kohei Takahashi'
'Shinya Takaishi'
'Masahiro Yamashita'

_publ_contact_author_name        'Takashi Kajiwara'
_publ_contact_author_email       KAJIWARA@AGNUS.CHEM.TOHOKU.AC.JP

_publ_section_title              
;
Structural correlations between the crystal field
and magnetic anisotropy of Ln-Cu single-molecule magnets
;

# Attachment 'DyCu_complex.cif'

data_DyCu_complex
_database_code_depnum_ccdc_archive 'CCDC 725688'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H64 Cu2 Dy2 N14 O32'
_chemical_formula_weight         1777.19

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'C2/c '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   14.4409(15)
_cell_length_b                   18.0725(19)
_cell_length_c                   23.928(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.705(2)
_cell_angle_gamma                90.00
_cell_volume                     6155.5(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.918
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3536
_exptl_absorpt_coefficient_mu    3.187
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5289
_exptl_absorpt_correction_T_max  0.6707
_exptl_absorpt_process_details   
;
G. M. Sheldrick, SADABS. Program for Empirical Absorption
Correction of Area Detector Data; University of Gottingen,
Germany, 1996
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            36451
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_sigmaI/netI    0.0417
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         1.73
_diffrn_reflns_theta_max         30.02
_reflns_number_total             8989
_reflns_number_gt                7403
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0286P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8989
_refine_ls_number_parameters     443
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0341
_refine_ls_R_factor_gt           0.0263
_refine_ls_wR_factor_ref         0.0592
_refine_ls_wR_factor_gt          0.0577
_refine_ls_goodness_of_fit_ref   0.945
_refine_ls_restrained_S_all      0.945
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy Dy 0.112168(8) 0.007116(6) 0.144867(5) 0.01174(3) Uani 1 1 d . . .
Cu Cu 0.15479(2) -0.055287(15) 0.284668(12) 0.01183(6) Uani 1 1 d . . .
O1 O 0.07009(12) -0.11702(9) 0.10064(7) 0.0160(4) Uani 1 1 d . . .
O2 O 0.10612(12) -0.09301(9) 0.20898(7) 0.0136(3) Uani 1 1 d . . .
N1 N 0.15476(14) -0.15393(11) 0.31991(8) 0.0147(4) Uani 1 1 d . . .
C1 C 0.03914(19) -0.12890(15) 0.04051(10) 0.0202(5) Uani 1 1 d . . .
H1 H 0.0830 -0.1624 0.0260 0.030 Uiso 1 1 calc R . .
H2 H 0.0373 -0.0814 0.0205 0.030 Uiso 1 1 calc R . .
H3 H -0.0238 -0.1509 0.0343 0.030 Uiso 1 1 calc R . .
C2 C 0.07401(17) -0.17912(13) 0.13496(10) 0.0139(5) Uani 1 1 d . . .
C3 C 0.05693(17) -0.25025(13) 0.11531(10) 0.0164(5) Uani 1 1 d . . .
H4 H 0.0418 -0.2595 0.0757 0.020 Uiso 1 1 calc R . .
C4 C 0.06198(18) -0.30865(14) 0.15394(11) 0.0185(5) Uani 1 1 d . . .
H5 H 0.0476 -0.3576 0.1407 0.022 Uiso 1 1 calc R . .
C5 C 0.08759(17) -0.29557(13) 0.21091(10) 0.0161(5) Uani 1 1 d . . .
H6 H 0.0931 -0.3359 0.2367 0.019 Uiso 1 1 calc R . .
C6 C 0.10594(16) -0.22284(13) 0.23169(10) 0.0133(5) Uani 1 1 d . . .
C7 C 0.09588(16) -0.16340(13) 0.19345(10) 0.0124(5) Uani 1 1 d . . .
C8 C 0.13306(17) -0.21415(13) 0.29205(10) 0.0152(5) Uani 1 1 d . . .
H7 H 0.1352 -0.2582 0.3139 0.018 Uiso 1 1 calc R . .
C9 C 0.1792(2) -0.15951(14) 0.38231(11) 0.0257(6) Uani 1 1 d . . .
H8 H 0.1287 -0.1347 0.3985 0.031 Uiso 1 1 calc R . .
H9 H 0.2373 -0.1303 0.3941 0.031 Uiso 1 1 calc R . .
C10 C 0.1943(3) -0.23330(18) 0.40951(13) 0.0411(8) Uani 1 1 d . . .
H10 H 0.1369 -0.2628 0.4002 0.062 Uiso 1 1 calc R . .
H11 H 0.2101 -0.2273 0.4507 0.062 Uiso 1 1 calc R . .
H12 H 0.2460 -0.2586 0.3956 0.062 Uiso 1 1 calc R . .
O3 O 0.07977(12) 0.13660(9) 0.17026(7) 0.0150(3) Uani 1 1 d . . .
O4 O 0.14765(12) 0.03425(9) 0.24001(7) 0.0133(3) Uani 1 1 d . . .
N2 N 0.26199(14) -0.00720(10) 0.33948(8) 0.0123(4) Uani 1 1 d . . .
H13 H 0.2768 -0.0389 0.3703 0.015 Uiso 1 1 calc R . .
N3 N 0.08491(15) 0.02828(11) 0.38852(8) 0.0133(4) Uani 1 1 d . . .
O5 O 0.02286(12) 0.02711(10) 0.42308(7) 0.0160(4) Uani 1 1 d . . .
O6 O 0.05129(12) 0.00232(9) 0.33708(7) 0.0140(3) Uani 1 1 d . . .
C11 C 0.03067(18) 0.19170(14) 0.13264(10) 0.0188(5) Uani 1 1 d . . .
H14 H -0.0163 0.2163 0.1513 0.028 Uiso 1 1 calc R . .
H15 H -0.0006 0.1677 0.0978 0.028 Uiso 1 1 calc R . .
H16 H 0.0757 0.2284 0.1233 0.028 Uiso 1 1 calc R . .
C12 C 0.12002(17) 0.16095(13) 0.22401(10) 0.0138(5) Uani 1 1 d . . .
C13 C 0.12587(17) 0.23406(13) 0.24048(10) 0.0163(5) Uani 1 1 d . . .
H17 H 0.1011 0.2719 0.2147 0.020 Uiso 1 1 calc R . .
C14 C 0.16859(18) 0.25176(13) 0.29544(11) 0.0175(5) Uani 1 1 d . . .
H18 H 0.1735 0.3020 0.3074 0.021 Uiso 1 1 calc R . .
C15 C 0.20367(17) 0.19620(13) 0.33249(10) 0.0160(5) Uani 1 1 d . . .
H19 H 0.2332 0.2087 0.3698 0.019 Uiso 1 1 calc R . .
C16 C 0.19678(16) 0.12137(13) 0.31626(10) 0.0127(5) Uani 1 1 d . . .
C17 C 0.15540(16) 0.10330(12) 0.26131(10) 0.0124(5) Uani 1 1 d . . .
C18 C 0.23486(17) 0.06537(12) 0.36190(10) 0.0126(5) Uani 1 1 d . . .
H20 H 0.2935 0.0873 0.3839 0.015 Uiso 1 1 calc R . .
C19 C 0.34710(17) -0.00059(13) 0.31282(11) 0.0164(5) Uani 1 1 d . . .
H21 H 0.3974 0.0245 0.3393 0.020 Uiso 1 1 calc R . .
H22 H 0.3327 0.0299 0.2781 0.020 Uiso 1 1 calc R . .
C20 C 0.38100(18) -0.07614(13) 0.29782(11) 0.0186(5) Uani 1 1 d . . .
H23 H 0.3966 -0.1059 0.3323 0.028 Uiso 1 1 calc R . .
H24 H 0.4370 -0.0706 0.2801 0.028 Uiso 1 1 calc R . .
H25 H 0.3314 -0.1008 0.2714 0.028 Uiso 1 1 calc R . .
C21 C 0.16838(17) 0.05438(13) 0.40319(10) 0.0139(5) Uani 1 1 d . . .
H26 H 0.1844(18) 0.0703(14) 0.4379(11) 0.012(7) Uiso 1 1 d . . .
O7 O 0.13934(13) 0.10796(10) 0.06765(7) 0.0211(4) Uani 1 1 d . . .
O8 O 0.17774(13) -0.00557(9) 0.05666(7) 0.0193(4) Uani 1 1 d . . .
N4 N 0.17512(15) 0.06127(12) 0.03893(9) 0.0177(4) Uani 1 1 d . . .
O9 O 0.20744(13) 0.07814(11) -0.00353(8) 0.0262(4) Uani 1 1 d . . .
O10 O 0.27401(13) 0.06553(10) 0.15870(7) 0.0214(4) Uani 1 1 d . . .
O11 O 0.26786(12) -0.05362(10) 0.16536(7) 0.0202(4) Uani 1 1 d . . .
N5 N 0.31772(16) 0.00450(13) 0.16410(9) 0.0221(5) Uani 1 1 d . . .
O12 O 0.40335(14) 0.00076(12) 0.16731(10) 0.0364(6) Uani 1 1 d . . .
O13 O 0.38980(18) 0.02225(14) 0.48882(14) 0.0594(8) Uani 1 1 d . . .
O14 O 0.39151(17) -0.07782(16) 0.44287(9) 0.0501(7) Uani 1 1 d . . .
N6 N 0.39829(17) -0.04470(16) 0.48653(12) 0.0335(6) Uani 1 1 d . . .
C22 C 0.4203(2) -0.0861(2) 0.54016(13) 0.0443(9) Uani 1 1 d . . .
H27 H 0.3696 -0.1212 0.5429 0.066 Uiso 1 1 calc R . .
H28 H 0.4266 -0.0515 0.5721 0.066 Uiso 1 1 calc R . .
H29 H 0.4794 -0.1132 0.5411 0.066 Uiso 1 1 calc R . .
O15 O 0.29864(18) 0.18402(14) 0.47691(9) 0.0469(6) Uani 1 1 d . . .
O16 O 0.43374(17) 0.20480(13) 0.52866(10) 0.0445(6) Uani 1 1 d . . .
N7 N 0.35355(19) 0.17965(14) 0.52172(10) 0.0303(6) Uani 1 1 d . . .
C23 C 0.3211(2) 0.14465(17) 0.57005(12) 0.0342(7) Uani 1 1 d . . .
H30 H 0.3750 0.1346 0.5998 0.051 Uiso 1 1 calc R . .
H31 H 0.2892 0.0981 0.5579 0.051 Uiso 1 1 calc R . .
H32 H 0.2773 0.1778 0.5848 0.051 Uiso 1 1 calc R . .


_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
Dy O4 2.3005(16) . ?
Dy O5 2.3467(17) 2 ?
Dy O2 2.3834(16) . ?
Dy O8 2.4654(18) . ?
Dy O6 2.4718(17) 2 ?
Dy O11 2.4756(18) . ?
Dy O3 2.4819(16) . ?
Dy O1 2.5111(16) . ?
Dy O10 2.5348(18) . ?
Dy O7 2.6709(18) . ?
Dy N3 2.849(2) 2 ?
Dy N5 2.927(2) . ?
Cu O4 1.9323(16) . ?
Cu O2 1.9517(16) . ?
Cu N1 1.972(2) . ?
Cu N2 2.046(2) . ?
Cu O6 2.3501(17) . ?
O1 C2 1.386(3) . ?
O1 C1 1.449(3) . ?
O2 C7 1.327(3) . ?
N1 C8 1.287(3) . ?
N1 C9 1.479(3) . ?
C2 C3 1.377(3) . ?
C2 C7 1.411(3) . ?
C3 C4 1.397(3) . ?
C4 C5 1.371(3) . ?
C5 C6 1.415(3) . ?
C6 C7 1.403(3) . ?
C6 C8 1.440(3) . ?
C9 C10 1.484(4) . ?
O3 C12 1.391(3) . ?
O3 C11 1.446(3) . ?
O4 C17 1.345(3) . ?
N2 C19 1.482(3) . ?
N2 C18 1.494(3) . ?
N3 C21 1.287(3) . ?
N3 O5 1.318(3) . ?
N3 O6 1.330(2) . ?
N3 Dy 2.849(2) 2 ?
O5 Dy 2.3467(17) 2 ?
O6 Dy 2.4718(17) 2 ?
C12 C13 1.377(3) . ?
C12 C17 1.411(3) . ?
C13 C14 1.393(3) . ?
C14 C15 1.378(3) . ?
C15 C16 1.406(3) . ?
C16 C17 1.388(3) . ?
C16 C18 1.522(3) . ?
C18 C21 1.502(3) . ?
C19 C20 1.514(3) . ?
O7 N4 1.253(3) . ?
O8 N4 1.279(3) . ?
N4 O9 1.226(3) . ?
O10 N5 1.267(3) . ?
O11 N5 1.277(3) . ?
N5 O12 1.228(3) . ?
O13 N6 1.218(4) . ?
O14 N6 1.194(3) . ?
N6 C22 1.473(4) . ?
O15 N7 1.224(3) . ?
O16 N7 1.229(3) . ?
N7 C23 1.463(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
O4 Dy O5 132.32(6) . 2 ?
O4 Dy O2 63.32(5) . . ?
O5 Dy O2 116.52(6) 2 . ?
O4 Dy O8 144.43(6) . . ?
O5 Dy O8 79.36(6) 2 . ?
O2 Dy O8 122.79(6) . . ?
O4 Dy O6 83.94(6) . 2 ?
O5 Dy O6 54.55(5) 2 2 ?
O2 Dy O6 73.81(5) . 2 ?
O8 Dy O6 131.47(6) . 2 ?
O4 Dy O11 81.67(6) . . ?
O5 Dy O11 145.72(6) 2 . ?
O2 Dy O11 70.52(6) . . ?
O8 Dy O11 70.20(6) . . ?
O6 Dy O11 144.29(6) 2 . ?
O4 Dy O3 64.94(5) . . ?
O5 Dy O3 81.69(6) 2 . ?
O2 Dy O3 121.96(5) . . ?
O8 Dy O3 114.38(5) . . ?
O6 Dy O3 76.42(5) 2 . ?
O11 Dy O3 124.89(6) . . ?
O4 Dy O1 127.24(5) . . ?
O5 Dy O1 74.44(6) 2 . ?
O2 Dy O1 63.93(5) . . ?
O8 Dy O1 69.92(6) . . ?
O6 Dy O1 82.64(5) 2 . ?
O11 Dy O1 80.47(6) . . ?
O3 Dy O1 154.60(6) . . ?
O4 Dy O10 74.65(6) . . ?
O5 Dy O10 131.79(6) 2 . ?
O2 Dy O10 111.42(6) . . ?
O8 Dy O10 70.84(6) . . ?
O6 Dy O10 151.45(6) 2 . ?
O11 Dy O10 51.11(6) . . ?
O3 Dy O10 77.47(6) . . ?
O1 Dy O10 125.41(6) . . ?
O4 Dy O7 120.33(6) . . ?
O5 Dy O7 67.51(6) 2 . ?
O2 Dy O7 171.46(5) . . ?
O8 Dy O7 49.37(5) . . ?
O6 Dy O7 113.63(5) 2 . ?
O11 Dy O7 101.84(6) . . ?
O3 Dy O7 65.28(5) . . ?
O1 Dy O7 111.80(5) . . ?
O10 Dy O7 64.30(5) . . ?
O4 Dy N3 107.11(6) . 2 ?
O5 Dy N3 27.25(5) 2 2 ?
O2 Dy N3 98.00(6) . 2 ?
O8 Dy N3 106.38(6) . 2 ?
O6 Dy N3 27.81(5) 2 2 ?
O11 Dy N3 161.08(6) . 2 ?
O3 Dy N3 73.83(6) . 2 ?
O1 Dy N3 80.93(6) . 2 ?
O10 Dy N3 146.73(6) . 2 ?
O7 Dy N3 88.32(6) . 2 ?
O4 Dy N5 78.29(6) . . ?
O5 Dy N5 144.46(6) 2 . ?
O2 Dy N5 91.88(6) . . ?
O8 Dy N5 66.88(6) . . ?
O6 Dy N5 160.93(6) 2 . ?
O11 Dy N5 25.64(6) . . ?
O3 Dy N5 101.82(6) . . ?
O1 Dy N5 102.64(6) . . ?
O10 Dy N5 25.55(6) . . ?
O7 Dy N5 81.75(6) . . ?
N3 Dy N5 170.07(6) 2 . ?
O4 Cu O2 78.58(7) . . ?
O4 Cu N1 171.74(8) . . ?
O2 Cu N1 93.16(7) . . ?
O4 Cu N2 87.87(7) . . ?
O2 Cu N2 149.12(8) . . ?
N1 Cu N2 99.47(8) . . ?
O4 Cu O6 86.83(6) . . ?
O2 Cu O6 119.20(6) . . ?
N1 Cu O6 97.25(7) . . ?
N2 Cu O6 87.15(7) . . ?
O4 Cu Dy 38.18(5) . . ?
O2 Cu Dy 40.95(5) . . ?
N1 Cu Dy 133.65(6) . . ?
N2 Cu Dy 118.03(6) . . ?
O6 Cu Dy 110.09(4) . . ?
C2 O1 C1 116.32(18) . . ?
C2 O1 Dy 119.39(13) . . ?
C1 O1 Dy 124.27(14) . . ?
C7 O2 Cu 126.91(15) . . ?
C7 O2 Dy 124.20(14) . . ?
Cu O2 Dy 106.59(7) . . ?
C8 N1 C9 117.5(2) . . ?
C8 N1 Cu 124.08(17) . . ?
C9 N1 Cu 118.44(15) . . ?
C3 C2 O1 124.5(2) . . ?
C3 C2 C7 121.6(2) . . ?
O1 C2 C7 113.9(2) . . ?
C2 C3 C4 119.5(2) . . ?
C5 C4 C3 120.2(2) . . ?
C4 C5 C6 120.8(2) . . ?
C7 C6 C5 119.3(2) . . ?
C7 C6 C8 123.5(2) . . ?
C5 C6 C8 117.2(2) . . ?
O2 C7 C6 123.9(2) . . ?
O2 C7 C2 117.8(2) . . ?
C6 C7 C2 118.3(2) . . ?
N1 C8 C6 127.8(2) . . ?
N1 C9 C10 119.8(2) . . ?
C12 O3 C11 116.27(18) . . ?
C12 O3 Dy 117.27(13) . . ?
C11 O3 Dy 126.15(14) . . ?
C17 O4 Cu 125.02(14) . . ?
C17 O4 Dy 124.27(14) . . ?
Cu O4 Dy 110.55(7) . . ?
C19 N2 C18 111.75(18) . . ?
C19 N2 Cu 110.54(15) . . ?
C18 N2 Cu 112.78(14) . . ?
C21 N3 O5 122.7(2) . . ?
C21 N3 O6 124.1(2) . . ?
O5 N3 O6 113.21(18) . . ?
C21 N3 Dy 166.20(17) . 2 ?
O5 N3 Dy 54.62(11) . 2 ?
O6 N3 Dy 60.11(11) . 2 ?
N3 O5 Dy 98.12(13) . 2 ?
N3 O6 Cu 118.96(13) . . ?
N3 O6 Dy 92.08(12) . 2 ?
Cu O6 Dy 145.17(7) . 2 ?
C13 C12 O3 124.3(2) . . ?
C13 C12 C17 122.0(2) . . ?
O3 C12 C17 113.7(2) . . ?
C12 C13 C14 119.1(2) . . ?
C15 C14 C13 119.8(2) . . ?
C14 C15 C16 121.5(2) . . ?
C17 C16 C15 119.2(2) . . ?
C17 C16 C18 124.7(2) . . ?
C15 C16 C18 116.2(2) . . ?
O4 C17 C16 124.9(2) . . ?
O4 C17 C12 116.6(2) . . ?
C16 C17 C12 118.5(2) . . ?
N2 C18 C21 110.81(19) . . ?
N2 C18 C16 114.26(19) . . ?
C21 C18 C16 111.5(2) . . ?
N2 C19 C20 110.74(19) . . ?
N3 C21 C18 122.8(2) . . ?
N4 O7 Dy 92.41(13) . . ?
N4 O8 Dy 101.66(14) . . ?
O9 N4 O7 122.5(2) . . ?
O9 N4 O8 121.1(2) . . ?
O7 N4 O8 116.5(2) . . ?
N5 O10 Dy 94.78(14) . . ?
N5 O11 Dy 97.33(14) . . ?
O12 N5 O10 122.2(2) . . ?
O12 N5 O11 121.3(2) . . ?
O10 N5 O11 116.5(2) . . ?
O12 N5 Dy 174.18(19) . . ?
O10 N5 Dy 59.67(12) . . ?
O11 N5 Dy 57.03(12) . . ?
O14 N6 O13 122.9(3) . . ?
O14 N6 C22 118.8(3) . . ?
O13 N6 C22 118.3(3) . . ?
O15 N7 O16 123.4(3) . . ?
O15 N7 C23 118.3(3) . . ?
O16 N7 C23 118.3(2) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        30.02
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.836
_refine_diff_density_min         -1.026
_refine_diff_density_rms         0.116

# Attachment 'GdCu_complex.cif'

data_GdCu_compelx
_database_code_depnum_ccdc_archive 'CCDC 725689'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H64 Cu2 Gd2 N14 O32'
_chemical_formula_weight         1766.69

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'C2/c '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   14.4662(14)
_cell_length_b                   18.0741(18)
_cell_length_c                   23.962(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.811(2)
_cell_angle_gamma                90.00
_cell_volume                     6173.4(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.901
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3520
_exptl_absorpt_coefficient_mu    2.906
_exptl_absorpt_correction_type   'multi scan'
_exptl_absorpt_correction_T_min  0.4267
_exptl_absorpt_correction_T_max  0.5638
_exptl_absorpt_process_details   
;
G. M. Sheldrick, SADABS. Program for Empirical Absorption
Correction of Area Detector Data; University of Gottingen,
Germany, 1996
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            31364
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_av_sigmaI/netI    0.0279
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.72
_diffrn_reflns_theta_max         28.00
_reflns_number_total             7368
_reflns_number_gt                6571
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0440P)²+1.9445P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7368
_refine_ls_number_parameters     443
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0295
_refine_ls_R_factor_gt           0.0260
_refine_ls_wR_factor_ref         0.0720
_refine_ls_wR_factor_gt          0.0709
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.005
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd Gd 0.112188(9) 0.006819(7) 0.144186(5) 0.01244(5) Uani 1 1 d . . .
Cu Cu 0.15503(2) -0.056014(17) 0.284816(12) 0.01295(8) Uani 1 1 d . . .
O1 O 0.07110(13) -0.11872(10) 0.10076(7) 0.0177(4) Uani 1 1 d . . .
O2 O 0.10719(12) -0.09409(10) 0.20918(7) 0.0145(4) Uani 1 1 d . . .
N1 N 0.15471(16) -0.15468(12) 0.32008(9) 0.0159(4) Uani 1 1 d . . .
C1 C 0.0399(2) -0.13063(16) 0.04069(11) 0.0207(6) Uani 1 1 d . . .
H1 H 0.0824 -0.1655 0.0265 0.031 Uiso 1 1 calc R . .
H2 H 0.0401 -0.0835 0.0206 0.031 Uiso 1 1 calc R . .
H3 H -0.0237 -0.1510 0.0344 0.031 Uiso 1 1 calc R . .
C2 C 0.07435(18) -0.18067(14) 0.13518(11) 0.0154(5) Uani 1 1 d . . .
C3 C 0.05667(19) -0.25147(15) 0.11571(11) 0.0180(5) Uani 1 1 d . . .
H4 H 0.0416 -0.2609 0.0762 0.022 Uiso 1 1 calc R . .
C4 C 0.06102(19) -0.30976(15) 0.15463(11) 0.0196(6) Uani 1 1 d . . .
H5 H 0.0457 -0.3586 0.1416 0.024 Uiso 1 1 calc R . .
C5 C 0.08721(19) -0.29659(14) 0.21134(11) 0.0183(5) Uani 1 1 d . . .
H6 H 0.0929 -0.3369 0.2372 0.022 Uiso 1 1 calc R . .
C6 C 0.10593(18) -0.22396(14) 0.23201(11) 0.0145(5) Uani 1 1 d . . .
C7 C 0.09626(17) -0.16464(14) 0.19358(11) 0.0135(5) Uani 1 1 d . . .
C8 C 0.13299(19) -0.21506(14) 0.29228(11) 0.0168(5) Uani 1 1 d . . .
H7 H 0.1351 -0.2590 0.3142 0.020 Uiso 1 1 calc R . .
C9 C 0.1781(2) -0.16023(16) 0.38234(12) 0.0272(7) Uani 1 1 d . . .
H8 H 0.1266 -0.1364 0.3981 0.033 Uiso 1 1 calc R . .
H9 H 0.2352 -0.1301 0.3946 0.033 Uiso 1 1 calc R . .
C10 C 0.1948(3) -0.2342(2) 0.40976(15) 0.0471(10) Uani 1 1 d . . .
H10 H 0.1376 -0.2641 0.4011 0.071 Uiso 1 1 calc R . .
H11 H 0.2116 -0.2280 0.4509 0.071 Uiso 1 1 calc R . .
H12 H 0.2460 -0.2592 0.3954 0.071 Uiso 1 1 calc R . .
O3 O 0.07994(13) 0.13671(10) 0.17110(7) 0.0167(4) Uani 1 1 d . . .
O4 O 0.14743(13) 0.03380(10) 0.24056(7) 0.0146(4) Uani 1 1 d . . .
N2 N 0.26291(16) -0.00816(11) 0.33970(10) 0.0136(4) Uani 1 1 d . . .
H13 H 0.2779 -0.0400 0.3704 0.016 Uiso 1 1 calc R . .
N3 N 0.08717(16) 0.02690(12) 0.38929(9) 0.0148(4) Uani 1 1 d . . .
O5 O 0.02604(13) 0.02561(11) 0.42419(8) 0.0178(4) Uani 1 1 d . . .
O6 O 0.05301(14) 0.00164(9) 0.33785(8) 0.0155(4) Uani 1 1 d . . .
C11 C 0.0302(2) 0.19163(15) 0.13367(11) 0.0197(6) Uani 1 1 d . . .
H14 H -0.0167 0.2159 0.1525 0.030 Uiso 1 1 calc R . .
H15 H -0.0012 0.1676 0.0989 0.030 Uiso 1 1 calc R . .
H16 H 0.0747 0.2286 0.1243 0.030 Uiso 1 1 calc R . .
C12 C 0.12024(18) 0.16060(15) 0.22493(11) 0.0154(5) Uani 1 1 d . . .
C13 C 0.12682(19) 0.23370(15) 0.24127(11) 0.0183(5) Uani 1 1 d . . .
H17 H 0.1024 0.2716 0.2155 0.022 Uiso 1 1 calc R . .
C14 C 0.16979(19) 0.25124(15) 0.29622(12) 0.0193(6) Uani 1 1 d . . .
H18 H 0.1750 0.3014 0.3082 0.023 Uiso 1 1 calc R . .
C15 C 0.20479(18) 0.19531(15) 0.33318(11) 0.0167(5) Uani 1 1 d . . .
H19 H 0.2342 0.2076 0.3705 0.020 Uiso 1 1 calc R . .
C16 C 0.19782(18) 0.12065(14) 0.31672(11) 0.0142(5) Uani 1 1 d . . .
C17 C 0.15583(17) 0.10266(14) 0.26199(10) 0.0127(5) Uani 1 1 d . . .
C18 C 0.23618(18) 0.06416(14) 0.36230(11) 0.0141(5) Uani 1 1 d . . .
H20 H 0.2950 0.0859 0.3841 0.017 Uiso 1 1 calc R . .
C19 C 0.3476(2) -0.00141(14) 0.31275(13) 0.0184(6) Uani 1 1 d . . .
H21 H 0.3982 0.0234 0.3392 0.022 Uiso 1 1 calc R . .
H22 H 0.3329 0.0294 0.2782 0.022 Uiso 1 1 calc R . .
C20 C 0.3809(2) -0.07678(15) 0.29731(12) 0.0202(6) Uani 1 1 d . . .
H23 H 0.3989 -0.1062 0.3318 0.030 Uiso 1 1 calc R . .
H24 H 0.4351 -0.0711 0.2781 0.030 Uiso 1 1 calc R . .
H25 H 0.3301 -0.1019 0.2720 0.030 Uiso 1 1 calc R . .
C21 C 0.17064(19) 0.05333(15) 0.40373(11) 0.0158(5) Uani 1 1 d . . .
H26 H 0.187(2) 0.0677(16) 0.4369(12) 0.011(7) Uiso 1 1 d . . .
O7 O 0.13745(13) 0.10650(11) 0.06776(8) 0.0209(4) Uani 1 1 d . . .
O8 O 0.17965(15) -0.00599(10) 0.05529(9) 0.0204(4) Uani 1 1 d . . .
N4 N 0.17531(16) 0.06157(13) 0.03873(10) 0.0194(5) Uani 1 1 d . . .
O9 O 0.20781(15) 0.08045(12) -0.00328(8) 0.0268(5) Uani 1 1 d . . .
O10 O 0.27592(14) 0.06544(11) 0.15862(8) 0.0229(4) Uani 1 1 d . . .
O11 O 0.27013(14) -0.05394(11) 0.16505(8) 0.0217(4) Uani 1 1 d . . .
N5 N 0.31965(18) 0.00442(14) 0.16378(11) 0.0229(6) Uani 1 1 d . . .
O12 O 0.40488(17) 0.00097(13) 0.16697(12) 0.0380(6) Uani 1 1 d . . .
O13 O 0.3901(2) 0.02194(17) 0.48896(16) 0.0624(9) Uani 1 1 d . . .
O14 O 0.39244(18) -0.07738(18) 0.44290(10) 0.0524(8) Uani 1 1 d . . .
N6 N 0.3989(2) -0.04499(18) 0.48666(13) 0.0370(7) Uani 1 1 d . . .
C22 C 0.4208(3) -0.0852(2) 0.54026(14) 0.0457(10) Uani 1 1 d . . .
H27 H 0.3694 -0.1192 0.5438 0.069 Uiso 1 1 calc R . .
H28 H 0.4289 -0.0500 0.5718 0.069 Uiso 1 1 calc R . .
H29 H 0.4789 -0.1134 0.5411 0.069 Uiso 1 1 calc R . .
O15 O 0.3003(2) 0.18451(16) 0.47696(10) 0.0522(7) Uani 1 1 d . . .
O16 O 0.43587(19) 0.20476(15) 0.52902(11) 0.0479(7) Uani 1 1 d . . .
N7 N 0.3548(2) 0.17929(15) 0.52166(11) 0.0337(6) Uani 1 1 d . . .
C23 C 0.3230(3) 0.14516(19) 0.57044(13) 0.0377(8) Uani 1 1 d . . .
H30 H 0.3772 0.1350 0.6000 0.057 Uiso 1 1 calc R . .
H31 H 0.2904 0.0987 0.5587 0.057 Uiso 1 1 calc R . .
H32 H 0.2800 0.1789 0.5853 0.057 Uiso 1 1 calc R . .


_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
Gd O4 2.3301(17) . ?
Gd O5 2.3836(19) 2 ?
Gd O2 2.4073(17) . ?
Gd O3 2.4995(18) . ?
Gd O8 2.500(2) . ?
Gd O6 2.501(2) 2 ?
Gd O11 2.5074(19) . ?
Gd O1 2.5246(18) . ?
Gd O10 2.564(2) . ?
Gd O7 2.6384(19) . ?
Gd N3 2.882(2) 2 ?
Gd N5 2.958(3) . ?
Cu O4 1.9319(18) . ?
Cu O2 1.9519(17) . ?
Cu N1 1.974(2) . ?
Cu N2 2.053(2) . ?
Cu O6 2.3490(19) . ?
O1 C2 1.387(3) . ?
O1 C1 1.449(3) . ?
O2 C7 1.331(3) . ?
N1 C8 1.289(3) . ?
N1 C9 1.476(3) . ?
C2 C3 1.371(4) . ?
C2 C7 1.411(4) . ?
C3 C4 1.401(4) . ?
C4 C5 1.368(4) . ?
C5 C6 1.413(4) . ?
C6 C7 1.405(4) . ?
C6 C8 1.439(4) . ?
C9 C10 1.492(4) . ?
O3 C12 1.391(3) . ?
O3 C11 1.445(3) . ?
O4 C17 1.344(3) . ?
N2 C19 1.484(4) . ?
N2 C18 1.491(3) . ?
N3 C21 1.290(4) . ?
N3 O5 1.317(3) . ?
N3 O6 1.328(3) . ?
N3 Gd 2.882(2) 2 ?
O5 Gd 2.3836(19) 2 ?
O6 Gd 2.501(2) 2 ?
C12 C13 1.377(4) . ?
C12 C17 1.412(4) . ?
C13 C14 1.393(4) . ?
C14 C15 1.382(4) . ?
C15 C16 1.405(4) . ?
C16 C17 1.387(4) . ?
C16 C18 1.529(4) . ?
C18 C21 1.498(4) . ?
C19 C20 1.511(4) . ?
O7 N4 1.254(3) . ?
O8 N4 1.282(3) . ?
N4 O9 1.230(3) . ?
O10 N5 1.267(3) . ?
O11 N5 1.278(3) . ?
N5 O12 1.224(4) . ?
O13 N6 1.219(4) . ?
O14 N6 1.191(4) . ?
N6 C22 1.463(4) . ?
O15 N7 1.221(4) . ?
O16 N7 1.244(4) . ?
N7 C23 1.464(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
O4 Gd O5 131.88(6) . 2 ?
O4 Gd O2 62.81(6) . . ?
O5 Gd O2 116.00(6) 2 . ?
O4 Gd O3 64.32(6) . . ?
O5 Gd O3 82.64(6) 2 . ?
O2 Gd O3 121.15(6) . . ?
O4 Gd O8 144.34(7) . . ?
O5 Gd O8 80.28(7) 2 . ?
O2 Gd O8 122.69(6) . . ?
O3 Gd O8 115.08(6) . . ?
O4 Gd O6 83.76(6) . 2 ?
O5 Gd O6 53.80(6) 2 2 ?
O2 Gd O6 74.06(6) . 2 ?
O3 Gd O6 76.41(6) . 2 ?
O8 Gd O6 131.77(7) . 2 ?
O4 Gd O11 81.72(6) . . ?
O5 Gd O11 145.96(6) 2 . ?
O2 Gd O11 70.49(6) . . ?
O3 Gd O11 124.31(6) . . ?
O8 Gd O11 69.80(6) . . ?
O6 Gd O11 144.51(6) 2 . ?
O4 Gd O1 126.37(6) . . ?
O5 Gd O1 74.56(6) 2 . ?
O2 Gd O1 63.56(6) . . ?
O3 Gd O1 155.41(6) . . ?
O8 Gd O1 70.39(6) . . ?
O6 Gd O1 82.68(6) 2 . ?
O11 Gd O1 80.28(6) . . ?
O4 Gd O10 74.85(6) . . ?
O5 Gd O10 132.95(6) 2 . ?
O2 Gd O10 110.78(6) . . ?
O3 Gd O10 77.63(6) . . ?
O8 Gd O10 70.58(7) . . ?
O6 Gd O10 151.66(6) 2 . ?
O11 Gd O10 50.55(7) . . ?
O1 Gd O10 125.05(6) . . ?
O4 Gd O7 120.81(6) . . ?
O5 Gd O7 67.96(6) 2 . ?
O2 Gd O7 171.63(6) . . ?
O3 Gd O7 65.90(6) . . ?
O8 Gd O7 49.58(6) . . ?
O6 Gd O7 113.23(6) 2 . ?
O11 Gd O7 102.02(6) . . ?
O1 Gd O7 112.23(6) . . ?
O10 Gd O7 65.00(6) . . ?
O4 Gd N3 106.80(6) . 2 ?
O5 Gd N3 26.89(6) 2 2 ?
O2 Gd N3 97.85(6) . 2 ?
O3 Gd N3 74.43(6) . 2 ?
O8 Gd N3 106.97(7) . 2 ?
O6 Gd N3 27.42(6) 2 2 ?
O11 Gd N3 160.98(7) . 2 ?
O1 Gd N3 81.04(6) . 2 ?
O10 Gd N3 147.49(6) . 2 ?
O7 Gd N3 88.35(6) . 2 ?
O4 Gd N5 78.52(7) . . ?
O5 Gd N5 145.17(7) 2 . ?
O2 Gd N5 91.59(6) . . ?
O3 Gd N5 101.64(6) . . ?
O8 Gd N5 66.49(7) . . ?
O6 Gd N5 161.00(7) 2 . ?
O11 Gd N5 25.38(6) . . ?
O1 Gd N5 102.33(7) . . ?
O10 Gd N5 25.25(6) . . ?
O7 Gd N5 82.15(6) . . ?
N3 Gd N5 170.49(7) 2 . ?
O4 Cu O2 78.96(7) . . ?
O4 Cu N1 171.96(8) . . ?
O2 Cu N1 93.02(8) . . ?
O4 Cu N2 87.91(8) . . ?
O2 Cu N2 148.64(8) . . ?
N1 Cu N2 99.41(9) . . ?
O4 Cu O6 86.67(7) . . ?
O2 Cu O6 120.18(7) . . ?
N1 Cu O6 96.99(8) . . ?
N2 Cu O6 86.89(8) . . ?
O4 Cu Gd 38.45(5) . . ?
O2 Cu Gd 41.05(5) . . ?
N1 Cu Gd 133.67(6) . . ?
N2 Cu Gd 117.99(6) . . ?
O6 Cu Gd 110.58(5) . . ?
C2 O1 C1 116.4(2) . . ?
C2 O1 Gd 119.92(15) . . ?
C1 O1 Gd 123.67(15) . . ?
C7 O2 Cu 127.23(16) . . ?
C7 O2 Gd 124.03(15) . . ?
Cu O2 Gd 106.77(7) . . ?
C8 N1 C9 117.3(2) . . ?
C8 N1 Cu 124.18(18) . . ?
C9 N1 Cu 118.51(17) . . ?
C3 C2 O1 124.5(2) . . ?
C3 C2 C7 121.8(2) . . ?
O1 C2 C7 113.8(2) . . ?
C2 C3 C4 119.4(2) . . ?
C5 C4 C3 120.3(2) . . ?
C4 C5 C6 120.9(2) . . ?
C7 C6 C5 119.2(2) . . ?
C7 C6 C8 123.5(2) . . ?
C5 C6 C8 117.3(2) . . ?
O2 C7 C6 123.6(2) . . ?
O2 C7 C2 118.1(2) . . ?
C6 C7 C2 118.3(2) . . ?
N1 C8 C6 127.9(2) . . ?
N1 C9 C10 119.9(3) . . ?
C12 O3 C11 116.6(2) . . ?
C12 O3 Gd 117.63(15) . . ?
C11 O3 Gd 125.47(15) . . ?
C17 O4 Cu 125.13(15) . . ?
C17 O4 Gd 124.25(15) . . ?
Cu O4 Gd 110.52(8) . . ?
C19 N2 C18 111.74(19) . . ?
C19 N2 Cu 110.48(17) . . ?
C18 N2 Cu 112.72(16) . . ?
C21 N3 O5 122.4(2) . . ?
C21 N3 O6 124.0(2) . . ?
O5 N3 O6 113.5(2) . . ?
C21 N3 Gd 165.49(19) . 2 ?
O5 N3 Gd 54.97(12) . 2 ?
O6 N3 Gd 60.13(12) . 2 ?
N3 O5 Gd 98.14(14) . 2 ?
N3 O6 Cu 119.07(15) . . ?
N3 O6 Gd 92.45(14) . 2 ?
Cu O6 Gd 144.73(8) . 2 ?
C13 C12 O3 124.0(2) . . ?
C13 C12 C17 122.2(2) . . ?
O3 C12 C17 113.8(2) . . ?
C12 C13 C14 119.0(2) . . ?
C15 C14 C13 119.7(2) . . ?
C14 C15 C16 121.5(2) . . ?
C17 C16 C15 119.3(2) . . ?
C17 C16 C18 124.5(2) . . ?
C15 C16 C18 116.2(2) . . ?
O4 C17 C16 125.1(2) . . ?
O4 C17 C12 116.6(2) . . ?
C16 C17 C12 118.3(2) . . ?
N2 C18 C21 111.0(2) . . ?
N2 C18 C16 114.3(2) . . ?
C21 C18 C16 111.5(2) . . ?
N2 C19 C20 110.7(2) . . ?
N3 C21 C18 122.7(2) . . ?
N4 O7 Gd 93.90(14) . . ?
N4 O8 Gd 99.78(15) . . ?
O9 N4 O7 122.6(2) . . ?
O9 N4 O8 120.8(2) . . ?
O7 N4 O8 116.6(2) . . ?
N5 O10 Gd 95.05(16) . . ?
N5 O11 Gd 97.42(15) . . ?
O12 N5 O10 122.1(3) . . ?
O12 N5 O11 121.3(2) . . ?
O10 N5 O11 116.6(2) . . ?
O12 N5 Gd 174.2(2) . . ?
O10 N5 Gd 59.70(14) . . ?
O11 N5 Gd 57.20(13) . . ?
O14 N6 O13 122.3(3) . . ?
O14 N6 C22 120.1(3) . . ?
O13 N6 C22 117.5(3) . . ?
O15 N7 O16 123.3(3) . . ?
O15 N7 C23 119.2(3) . . ?
O16 N7 C23 117.4(3) . . ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        28.00
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         2.081
_refine_diff_density_min         -0.805
_refine_diff_density_rms         0.113

# Attachment 'TbCu_complex.cif'

data_TbCu_complex
_database_code_depnum_ccdc_archive 'CCDC 725690'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H64 Cu2 N14 O32 Tb2'
_chemical_formula_weight         1770.03

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'C2/c '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   14.459(3)
_cell_length_b                   18.079(4)
_cell_length_c                   23.943(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.718(4)
_cell_angle_gamma                90.00
_cell_volume                     6169(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.906
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3528
_exptl_absorpt_coefficient_mu    3.050
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.4023
_exptl_absorpt_correction_T_max  0.5709
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            35944
_diffrn_reflns_av_R_equivalents  0.1243
_diffrn_reflns_av_sigmaI/netI    0.1032
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         1.73
_diffrn_reflns_theta_max         30.07
_reflns_number_total             9000
_reflns_number_gt                6380
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9000
_refine_ls_number_parameters     443
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0366
_refine_ls_wR_factor_ref         0.0724
_refine_ls_wR_factor_gt          0.0692
_refine_ls_goodness_of_fit_ref   0.831
_refine_ls_restrained_S_all      0.831
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb Tb 0.112339(12) 0.006891(8) 0.144546(6) 0.01401(5) Uani 1 1 d . . .
Cu Cu 0.15492(3) -0.05576(2) 0.284685(16) 0.01435(9) Uani 1 1 d . . .
O1 O 0.07038(18) -0.11792(12) 0.10051(9) 0.0190(5) Uani 1 1 d . . .
O2 O 0.10706(17) -0.09344(12) 0.20891(9) 0.0162(5) Uani 1 1 d . . .
N1 N 0.1553(2) -0.15445(15) 0.31988(11) 0.0164(6) Uani 1 1 d . . .
C1 C 0.0392(3) -0.1300(2) 0.04035(13) 0.0226(8) Uani 1 1 d . . .
H1 H 0.0841 -0.1621 0.0256 0.034 Uiso 1 1 calc R . .
H2 H 0.0352 -0.0824 0.0205 0.034 Uiso 1 1 calc R . .
H3 H -0.0227 -0.1536 0.0344 0.034 Uiso 1 1 calc R . .
C2 C 0.0742(3) -0.17986(18) 0.13495(14) 0.0169(7) Uani 1 1 d . . .
C3 C 0.0566(3) -0.25081(19) 0.11559(15) 0.0198(7) Uani 1 1 d . . .
H4 H 0.0414 -0.2602 0.0761 0.024 Uiso 1 1 calc R . .
C4 C 0.0611(3) -0.30941(18) 0.15430(14) 0.0206(8) Uani 1 1 d . . .
H5 H 0.0462 -0.3582 0.1411 0.025 Uiso 1 1 calc R . .
C5 C 0.0870(3) -0.29641(18) 0.21134(15) 0.0198(7) Uani 1 1 d . . .
H6 H 0.0922 -0.3365 0.2373 0.024 Uiso 1 1 calc R . .
C6 C 0.1060(2) -0.22349(17) 0.23146(13) 0.0150(7) Uani 1 1 d . . .
C7 C 0.0963(2) -0.16415(17) 0.19337(13) 0.0132(7) Uani 1 1 d . . .
C8 C 0.1334(3) -0.21459(18) 0.29236(14) 0.0175(7) Uani 1 1 d . . .
H7 H 0.1353 -0.2585 0.3144 0.021 Uiso 1 1 calc R . .
C9 C 0.1796(3) -0.1600(2) 0.38207(14) 0.0271(9) Uani 1 1 d . . .
H8 H 0.1288 -0.1356 0.3982 0.033 Uiso 1 1 calc R . .
H9 H 0.2372 -0.1305 0.3939 0.033 Uiso 1 1 calc R . .
C10 C 0.1954(4) -0.2339(3) 0.40924(18) 0.0474(13) Uani 1 1 d . . .
H10 H 0.1375 -0.2630 0.4013 0.071 Uiso 1 1 calc R . .
H11 H 0.2138 -0.2278 0.4503 0.071 Uiso 1 1 calc R . .
H12 H 0.2454 -0.2597 0.3941 0.071 Uiso 1 1 calc R . .
O3 O 0.07962(17) 0.13664(12) 0.17056(9) 0.0174(5) Uani 1 1 d . . .
O4 O 0.14751(17) 0.03400(12) 0.24016(9) 0.0160(5) Uani 1 1 d . . .
N2 N 0.2623(2) -0.00759(14) 0.33946(11) 0.0153(6) Uani 1 1 d . . .
H13 H 0.2771 -0.0393 0.3703 0.018 Uiso 1 1 calc R . .
N3 N 0.0860(2) 0.02723(15) 0.38876(11) 0.0154(6) Uani 1 1 d . . .
O5 O 0.02378(17) 0.02631(13) 0.42342(9) 0.0188(5) Uani 1 1 d . . .
O6 O 0.05212(16) 0.00158(12) 0.33725(8) 0.0158(5) Uani 1 1 d . . .
C11 C 0.0297(3) 0.19182(18) 0.13321(14) 0.0206(8) Uani 1 1 d . . .
H14 H -0.0165 0.2166 0.1524 0.031 Uiso 1 1 calc R . .
H15 H -0.0025 0.1678 0.0986 0.031 Uiso 1 1 calc R . .
H16 H 0.0744 0.2284 0.1234 0.031 Uiso 1 1 calc R . .
C12 C 0.1200(2) 0.16087(18) 0.22420(14) 0.0169(7) Uani 1 1 d . . .
C13 C 0.1263(3) 0.23405(18) 0.24113(15) 0.0193(7) Uani 1 1 d . . .
H17 H 0.1014 0.2721 0.2156 0.023 Uiso 1 1 calc R . .
C14 C 0.1692(3) 0.25134(18) 0.29576(14) 0.0197(7) Uani 1 1 d . . .
H18 H 0.1746 0.3015 0.3077 0.024 Uiso 1 1 calc R . .
C15 C 0.2041(3) 0.19594(18) 0.33261(14) 0.0186(7) Uani 1 1 d . . .
H19 H 0.2336 0.2086 0.3699 0.022 Uiso 1 1 calc R . .
C16 C 0.1973(2) 0.12115(17) 0.31675(13) 0.0147(7) Uani 1 1 d . . .
C17 C 0.1555(2) 0.10315(18) 0.26158(13) 0.0154(7) Uani 1 1 d . . .
C18 C 0.2355(2) 0.06443(17) 0.36187(13) 0.0154(7) Uani 1 1 d . . .
H20 H 0.2941 0.0861 0.3839 0.019 Uiso 1 1 calc R . .
C19 C 0.3477(2) -0.00100(18) 0.31272(14) 0.0194(7) Uani 1 1 d . . .
H21 H 0.3981 0.0240 0.3392 0.023 Uiso 1 1 calc R . .
H22 H 0.3334 0.0295 0.2780 0.023 Uiso 1 1 calc R . .
C20 C 0.3809(3) -0.07631(18) 0.29792(14) 0.0213(8) Uani 1 1 d . . .
H23 H 0.3984 -0.1054 0.3326 0.032 Uiso 1 1 calc R . .
H24 H 0.4355 -0.0709 0.2790 0.032 Uiso 1 1 calc R . .
H25 H 0.3304 -0.1015 0.2726 0.032 Uiso 1 1 calc R . .
C21 C 0.1689(3) 0.05349(18) 0.40306(14) 0.0162(7) Uani 1 1 d . . .
H26 H 0.186(3) 0.069(2) 0.4362(17) 0.035(12) Uiso 1 1 d . . .
O7 O 0.13832(18) 0.10674(13) 0.06774(10) 0.0229(6) Uani 1 1 d . . .
O8 O 0.17866(19) -0.00594(12) 0.05603(10) 0.0217(5) Uani 1 1 d . . .
N4 N 0.1756(2) 0.06144(16) 0.03896(12) 0.0204(6) Uani 1 1 d . . .
O9 O 0.20769(19) 0.07948(15) -0.00315(10) 0.0285(6) Uani 1 1 d . . .
O10 O 0.27484(18) 0.06555(14) 0.15871(10) 0.0250(6) Uani 1 1 d . . .
O11 O 0.26937(18) -0.05360(14) 0.16549(10) 0.0228(6) Uani 1 1 d . . .
N5 N 0.3187(2) 0.00446(18) 0.16405(12) 0.0253(7) Uani 1 1 d . . .
O12 O 0.4041(2) 0.00138(17) 0.16700(12) 0.0405(8) Uani 1 1 d . . .
O13 O 0.3895(3) 0.0226(2) 0.48904(18) 0.0675(11) Uani 1 1 d . . .
O14 O 0.3924(2) -0.0770(2) 0.44271(13) 0.0554(10) Uani 1 1 d . . .
N6 N 0.3985(3) -0.0444(2) 0.48607(17) 0.0415(9) Uani 1 1 d . . .
C22 C 0.4206(4) -0.0852(3) 0.54037(17) 0.0528(14) Uani 1 1 d . . .
H27 H 0.3705 -0.1209 0.5431 0.079 Uiso 1 1 calc R . .
H28 H 0.4256 -0.0502 0.5720 0.079 Uiso 1 1 calc R . .
H29 H 0.4802 -0.1115 0.5420 0.079 Uiso 1 1 calc R . .
O15 O 0.2988(3) 0.1842(2) 0.47715(13) 0.0558(10) Uani 1 1 d . . .
O16 O 0.4348(3) 0.20459(19) 0.52894(13) 0.0513(9) Uani 1 1 d . . .
N7 N 0.3538(3) 0.1791(2) 0.52142(14) 0.0379(9) Uani 1 1 d . . .
C23 C 0.3223(4) 0.1450(2) 0.57058(16) 0.0421(12) Uani 1 1 d . . .
H30 H 0.3768 0.1338 0.5996 0.063 Uiso 1 1 calc R . .
H31 H 0.2884 0.0991 0.5588 0.063 Uiso 1 1 calc R . .
H32 H 0.2805 0.1792 0.5861 0.063 Uiso 1 1 calc R . .


_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
Tb O4 2.312(2) . ?
Tb O5 2.359(2) 2 ?
Tb O2 2.390(2) . ?
Tb O8 2.480(3) . ?
Tb O6 2.491(2) 2 ?
Tb O3 2.493(2) . ?
Tb O11 2.494(3) . ?
Tb O1 2.521(2) . ?
Tb O10 2.548(3) . ?
Tb O7 2.649(2) . ?
Tb N3 2.868(3) 2 ?
Tb N5 2.942(3) . ?
Cu O4 1.935(2) . ?
Cu O2 1.952(2) . ?
Cu N1 1.973(3) . ?
Cu N2 2.050(3) . ?
Cu O6 2.345(2) . ?
O1 C2 1.386(4) . ?
O1 C1 1.451(4) . ?
O2 C7 1.333(4) . ?
N1 C8 1.283(4) . ?
N1 C9 1.474(4) . ?
C2 C3 1.373(5) . ?
C2 C7 1.410(4) . ?
C3 C4 1.402(5) . ?
C4 C5 1.374(5) . ?
C5 C6 1.415(5) . ?
C6 C7 1.400(4) . ?
C6 C8 1.454(4) . ?
C9 C10 1.486(5) . ?
O3 C12 1.389(4) . ?
O3 C11 1.448(4) . ?
O4 C17 1.349(4) . ?
N2 C18 1.485(4) . ?
N2 C19 1.489(5) . ?
N3 C21 1.281(4) . ?
N3 O5 1.323(4) . ?
N3 O6 1.331(3) . ?
N3 Tb 2.868(3) 2 ?
O5 Tb 2.359(2) 2 ?
O6 Tb 2.491(2) 2 ?
C12 C13 1.382(5) . ?
C12 C17 1.414(4) . ?
C13 C14 1.386(5) . ?
C14 C15 1.373(5) . ?
C15 C16 1.403(4) . ?
C16 C17 1.395(4) . ?
C16 C18 1.524(4) . ?
C18 C21 1.503(5) . ?
C19 C20 1.506(5) . ?
O7 N4 1.250(4) . ?
O8 N4 1.283(4) . ?
N4 O9 1.223(4) . ?
O10 N5 1.269(4) . ?
O11 N5 1.273(4) . ?
N5 O12 1.227(4) . ?
O13 N6 1.223(5) . ?
O14 N6 1.184(5) . ?
N6 C22 1.481(5) . ?
O15 N7 1.217(4) . ?
O16 N7 1.243(5) . ?
N7 C23 1.468(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
O4 Tb O5 132.06(8) . 2 ?
O4 Tb O2 63.13(7) . . ?
O5 Tb O2 116.37(8) 2 . ?
O4 Tb O8 144.46(8) . . ?
O5 Tb O8 79.77(8) 2 . ?
O2 Tb O8 122.62(8) . . ?
O4 Tb O6 83.79(8) . 2 ?
O5 Tb O6 54.29(7) 2 2 ?
O2 Tb O6 73.89(8) . 2 ?
O8 Tb O6 131.62(7) . 2 ?
O4 Tb O3 64.69(7) . . ?
O5 Tb O3 82.00(8) 2 . ?
O2 Tb O3 121.67(8) . . ?
O8 Tb O3 114.75(7) . . ?
O6 Tb O3 76.44(8) 2 . ?
O4 Tb O11 81.56(8) . . ?
O5 Tb O11 146.04(8) 2 . ?
O2 Tb O11 70.40(8) . . ?
O8 Tb O11 70.15(8) . . ?
O6 Tb O11 144.26(8) 2 . ?
O3 Tb O11 124.56(8) . . ?
O4 Tb O1 126.94(7) . . ?
O5 Tb O1 74.38(8) 2 . ?
O2 Tb O1 63.81(7) . . ?
O8 Tb O1 70.08(8) . . ?
O6 Tb O1 82.48(8) 2 . ?
O3 Tb O1 154.74(8) . . ?
O11 Tb O1 80.69(8) . . ?
O4 Tb O10 74.71(8) . . ?
O5 Tb O10 132.31(8) 2 . ?
O2 Tb O10 111.05(8) . . ?
O8 Tb O10 70.84(8) . . ?
O6 Tb O10 151.52(8) 2 . ?
O3 Tb O10 77.57(8) . . ?
O11 Tb O10 50.79(8) . . ?
O1 Tb O10 125.43(8) . . ?
O4 Tb O7 120.64(8) . . ?
O5 Tb O7 67.62(8) 2 . ?
O2 Tb O7 171.42(8) . . ?
O8 Tb O7 49.45(8) . . ?
O6 Tb O7 113.53(7) 2 . ?
O3 Tb O7 65.63(8) . . ?
O11 Tb O7 101.97(8) . . ?
O1 Tb O7 111.84(7) . . ?
O10 Tb O7 64.72(7) . . ?
O4 Tb N3 106.90(8) . 2 ?
O5 Tb N3 27.15(8) 2 2 ?
O2 Tb N3 97.90(8) . 2 ?
O8 Tb N3 106.69(8) . 2 ?
O6 Tb N3 27.64(7) 2 2 ?
O3 Tb N3 74.08(8) . 2 ?
O11 Tb N3 161.09(8) . 2 ?
O1 Tb N3 80.77(8) . 2 ?
O10 Tb N3 147.15(8) . 2 ?
O7 Tb N3 88.39(8) . 2 ?
O4 Tb N5 78.36(8) . . ?
O5 Tb N5 144.85(8) 2 . ?
O2 Tb N5 91.62(8) . . ?
O8 Tb N5 66.80(8) . . ?
O6 Tb N5 160.82(7) 2 . ?
O3 Tb N5 101.81(9) . . ?
O11 Tb N5 25.41(8) . . ?
O1 Tb N5 102.65(9) . . ?
O10 Tb N5 25.46(8) . . ?
O7 Tb N5 82.04(8) . . ?
N3 Tb N5 170.43(8) 2 . ?
O4 Cu O2 78.61(9) . . ?
O4 Cu N1 171.84(10) . . ?
O2 Cu N1 93.23(10) . . ?
O4 Cu N2 87.81(10) . . ?
O2 Cu N2 148.68(11) . . ?
N1 Cu N2 99.42(11) . . ?
O4 Cu O6 86.78(9) . . ?
O2 Cu O6 119.71(9) . . ?
N1 Cu O6 97.29(10) . . ?
N2 Cu O6 87.09(10) . . ?
O4 Cu Tb 38.28(6) . . ?
O2 Cu Tb 40.86(6) . . ?
N1 Cu Tb 133.65(8) . . ?
N2 Cu Tb 117.91(8) . . ?
O6 Cu Tb 110.30(5) . . ?
C2 O1 C1 116.3(3) . . ?
C2 O1 Tb 119.45(18) . . ?
C1 O1 Tb 124.19(19) . . ?
C7 O2 Cu 126.9(2) . . ?
C7 O2 Tb 124.24(19) . . ?
Cu O2 Tb 106.84(9) . . ?
C8 N1 C9 117.2(3) . . ?
C8 N1 Cu 124.4(2) . . ?
C9 N1 Cu 118.4(2) . . ?
C3 C2 O1 124.6(3) . . ?
C3 C2 C7 121.4(3) . . ?
O1 C2 C7 114.0(3) . . ?
C2 C3 C4 119.8(3) . . ?
C5 C4 C3 120.2(3) . . ?
C4 C5 C6 120.2(3) . . ?
C7 C6 C5 120.0(3) . . ?
C7 C6 C8 123.3(3) . . ?
C5 C6 C8 116.7(3) . . ?
O2 C7 C6 124.0(3) . . ?
O2 C7 C2 117.8(3) . . ?
C6 C7 C2 118.2(3) . . ?
N1 C8 C6 127.6(3) . . ?
N1 C9 C10 119.8(3) . . ?
C12 O3 C11 116.2(2) . . ?
C12 O3 Tb 117.39(18) . . ?
C11 O3 Tb 126.13(18) . . ?
C17 O4 Cu 125.07(19) . . ?
C17 O4 Tb 124.29(19) . . ?
Cu O4 Tb 110.51(10) . . ?
C18 N2 C19 111.8(3) . . ?
C18 N2 Cu 112.8(2) . . ?
C19 N2 Cu 110.7(2) . . ?
C21 N3 O5 122.8(3) . . ?
C21 N3 O6 123.9(3) . . ?
O5 N3 O6 113.2(3) . . ?
C21 N3 Tb 165.6(2) . 2 ?
O5 N3 Tb 54.47(15) . 2 ?
O6 N3 Tb 60.22(15) . 2 ?
N3 O5 Tb 98.37(17) . 2 ?
N3 O6 Cu 118.94(19) . . ?
N3 O6 Tb 92.14(18) . 2 ?
Cu O6 Tb 145.22(9) . 2 ?
C13 C12 O3 124.7(3) . . ?
C13 C12 C17 121.5(3) . . ?
O3 C12 C17 113.8(3) . . ?
C12 C13 C14 119.3(3) . . ?
C15 C14 C13 120.0(3) . . ?
C14 C15 C16 121.8(3) . . ?
C17 C16 C15 118.7(3) . . ?
C17 C16 C18 124.2(3) . . ?
C15 C16 C18 117.1(3) . . ?
O4 C17 C16 124.9(3) . . ?
O4 C17 C12 116.4(3) . . ?
C16 C17 C12 118.7(3) . . ?
N2 C18 C21 110.9(3) . . ?
N2 C18 C16 114.8(3) . . ?
C21 C18 C16 111.0(3) . . ?
N2 C19 C20 110.4(3) . . ?
N3 C21 C18 123.2(3) . . ?
N4 O7 Tb 93.51(18) . . ?
N4 O8 Tb 100.71(19) . . ?
O9 N4 O7 122.6(3) . . ?
O9 N4 O8 121.2(3) . . ?
O7 N4 O8 116.2(3) . . ?
N5 O10 Tb 94.9(2) . . ?
N5 O11 Tb 97.38(19) . . ?
O12 N5 O10 121.8(3) . . ?
O12 N5 O11 121.7(3) . . ?
O10 N5 O11 116.6(3) . . ?
O12 N5 Tb 174.0(2) . . ?
O10 N5 Tb 59.65(18) . . ?
O11 N5 Tb 57.21(17) . . ?
O14 N6 O13 123.5(4) . . ?
O14 N6 C22 119.7(4) . . ?
O13 N6 C22 116.8(4) . . ?
O15 N7 O16 124.0(4) . . ?
O15 N7 C23 119.0(4) . . ?
O16 N7 C23 116.9(3) . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        30.07
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         2.541
_refine_diff_density_min         -1.044
_refine_diff_density_rms         0.157


