# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2011


data_General
_journal_name_full               'Dalton Trans.'
_journal_coden_cambridge         0222
_publ_contact_author_name        'Yamashita Masahiro'
_publ_contact_author_address     
;Tohoku University,
Department of Chemistry,
Graduate School of Science,
Aramaki-Aza-Aoba, Aoba-ku,
Sendai 980-8578, Japan
;
_publ_contact_author_email       yamasita@agnus.chem.tohoku.ac.jp
_publ_contact_author_phone       +81-22-795-6544
_publ_contact_author_fax         +81-22-795-6548
loop_
_publ_author_name
_publ_author_address
T.Shiga
;Tohoku University,
Department of Chemistry,
Graduate School of Science,
Aramaki-Aza-Aoba, Aoba-ku,
Sendai 980-8578, Japan
;
H.Miyasaka
;Tohoku University,
Department of Chemistry,
Graduate School of Science,
Aramaki-Aza-Aoba, Aoba-ku,
Sendai 980-8578, Japan
;
M.Yamashita
;Tohoku University,
Department of Chemistry,
Graduate School of Science,
Aramaki-Aza-Aoba, Aoba-ku,
Sendai 980-8578, Japan
;
M.Morimoto
;Department of Chemistry and
Research Center for Smart Molecules,
Rikkyo University, Nishi-Ikebukuro 3-34-1,
Toshima-ku, Tokyo, Japan
;
M.Irie
;Department of Chemistry and
Research Center for Smart Molecules,
Rikkyo University, Nishi-Ikebukuro 3-34-1,
Toshima-ku, Tokyo, Japan
;
_audit_creation_date             2010-04-15
_audit_creation_method           'by CrystalStructure 3.8'
_audit_update_record             ?

#

# PROCESSING SUMMARY (IUCr Office Use Only)

_journal_date_recd_electronic    ?
_journal_date_from_coeditor      ?
_journal_date_accepted           ?
_journal_coeditor_code           ?

#

_publ_section_references         
;
ENTER OTHER REFERENCES

Rigaku Americas and Rigaku Corporation. (2007).
CrystalStructure (Version 3.8).
Single Crystal Structure Analysis Software.
Rigaku Americas, 9009 TX, USA 77381-5209.
Rigaku, Tokyo 196-8666, Japan.

Altomare, A., Burla, M., Camalli, M., Cascarano, G.,
Giacovazzo, C., Guagliardi, A., Moliterni, A., Polidori,
G., and Spagna, R. (1999). J. Appl. Cryst., 32, 115-119.
SIR97

Carruthers, J.R., Rollett,J.S., Betteridge, P.W.,
Kinna, D., Pearce, L., Larsen, A., and Gabe, E.(1999)
CRYSTALS Issue 11, Chemical Crystallography Laboratory, Oxford, UK.

;

#

data_Complex_1
_database_code_depnum_ccdc_archive 'CCDC 790471'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C72 H56 Cu2 F12 N6 O22 S4 Tb2 '
_chemical_formula_sum            'C72 H56 Cu2 F12 N6 O22 S4 Tb2'
_chemical_formula_weight         2158.39

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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
S S 0.1246 0.1234 '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           triclinic
_symmetry_space_group_name_H-M   'P -1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.9433(17)
_cell_length_b                   14.206(2)
_cell_length_c                   15.379(3)
_cell_angle_alpha                90.458(2)
_cell_angle_beta                 98.890(3)
_cell_angle_gamma                92.966(3)
_cell_volume                     2143.1(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    6858
_cell_measurement_theta_min      3.0214
_cell_measurement_theta_max      27.4662

_exptl_crystal_description       Platelet
_exptl_crystal_colour            Green
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.672
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1066
_exptl_absorpt_coefficient_mu    2.314
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.7376
_exptl_absorpt_correction_T_max  0.8016
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_special_details           
;
?
;
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Saturn724+ (4x4 bin mode)'
_diffrn_measurement_method       dtprofit.ref
_diffrn_detector_area_resol_mean 28.5714
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17240
_diffrn_reflns_av_R_equivalents  0.0159
_diffrn_reflns_av_sigmaI/netI    0.0281
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         4.00
_diffrn_reflns_theta_max         27.45
_reflns_number_total             9320
_reflns_number_gt                8222
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w1/[\s^2^(Fo^2^)+(0.0520P)^2^+3.1024P] where P(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9320
_refine_ls_number_parameters     542
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0349
_refine_ls_R_factor_gt           0.0301
_refine_ls_wR_factor_ref         0.0841
_refine_ls_wR_factor_gt          0.0801
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      1.002
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.900377(14) 0.391690(10) 0.707403(9) 0.01496(5) Uani 1 1 d . . .
Cu1 Cu 1.01844(4) 0.28792(3) 0.90202(2) 0.01469(8) Uani 1 1 d . . .
S1 S 0.59271(8) 0.10539(6) 0.64702(5) 0.02008(16) Uani 1 1 d . . .
S2 S 0.52546(8) -0.28355(6) 0.52938(5) 0.01868(16) Uani 1 1 d . . .
F1 F 0.3261(2) -0.04178(14) 0.88683(14) 0.0275(4) Uani 1 1 d . . .
F2 F 0.5356(2) -0.06542(14) 0.94213(12) 0.0233(4) Uani 1 1 d . . .
F3 F 0.2944(2) -0.20574(15) 0.95784(14) 0.0304(5) Uani 1 1 d . . .
F4 F 0.4986(2) -0.24448(14) 0.94157(13) 0.0273(4) Uani 1 1 d . . .
F5 F 0.2008(2) -0.23788(17) 0.79118(14) 0.0326(5) Uani 1 1 d . . .
F6 F 0.3595(2) -0.33878(14) 0.81069(13) 0.0301(5) Uani 1 1 d . . .
O1 O 0.8992(2) 0.38791(16) 0.85994(14) 0.0177(4) Uani 1 1 d . . .
O2 O 1.0771(2) 0.31246(16) 0.78778(14) 0.0191(5) Uani 1 1 d . . .
O3 O 0.7287(2) 0.49317(16) 0.77121(14) 0.0184(4) Uani 1 1 d . . .
O4 O 1.1351(2) 0.40046(18) 0.65323(15) 0.0225(5) Uani 1 1 d . . .
O5 O 0.8042(2) 0.24383(16) 0.72337(15) 0.0212(5) Uani 1 1 d . . .
O6 O 0.8611(2) 0.17504(16) 0.85446(15) 0.0211(5) Uani 1 1 d . . .
O7 O 0.3168(2) -0.38290(16) 0.39234(14) 0.0194(5) Uani 1 1 d . . .
O8 O 0.1350(2) -0.33733(18) 0.44466(14) 0.0225(5) Uani 1 1 d . . .
O9 O 1.0189(2) 0.54692(17) 0.75177(15) 0.0241(5) Uani 1 1 d . . .
O10 O 0.8892(2) 0.53751(17) 0.62507(14) 0.0235(5) Uani 1 1 d . . .
O11 O 0.9777(3) 0.67440(19) 0.6759(2) 0.0377(7) Uani 1 1 d . . .
N1 N 0.9995(3) 0.31015(19) 1.02545(17) 0.0183(5) Uani 1 1 d . . .
N2 N 1.1574(3) 0.19447(19) 0.92985(17) 0.0189(5) Uani 1 1 d . . .
N3 N 0.9632(3) 0.5899(2) 0.68408(18) 0.0229(6) Uani 1 1 d . . .
C1 C 0.8286(3) 0.4388(2) 0.9078(2) 0.0152(6) Uani 1 1 d . . .
C2 C 0.7344(3) 0.4992(2) 0.8617(2) 0.0176(6) Uani 1 1 d . . .
C3 C 0.6581(4) 0.5555(2) 0.9059(2) 0.0223(7) Uani 1 1 d . . .
H3 H 0.5943 0.5949 0.8738 0.027 Uiso 1 1 calc R . .
C4 C 0.6740(4) 0.5550(2) 0.9978(2) 0.0233(7) Uani 1 1 d . . .
H4 H 0.6230 0.5952 1.0284 0.028 Uiso 1 1 calc R . .
C5 C 0.7636(4) 0.4961(2) 1.0436(2) 0.0218(7) Uani 1 1 d . . .
H5 H 0.7737 0.4957 1.1060 0.026 Uiso 1 1 calc R . .
C6 C 0.8410(3) 0.4362(2) 1.0000(2) 0.0171(6) Uani 1 1 d . . .
C7 C 0.9274(3) 0.3722(2) 1.0528(2) 0.0187(6) Uani 1 1 d . . .
H6 H 0.9305 0.3771 1.1147 0.022 Uiso 1 1 calc R . .
C8 C 0.6329(4) 0.5525(2) 0.7205(2) 0.0246(7) Uani 1 1 d . . .
H17 H 0.6753 0.6159 0.7173 0.029 Uiso 1 1 calc R . .
H18 H 0.5516 0.5559 0.7490 0.029 Uiso 1 1 calc R . .
H19 H 0.6069 0.5258 0.6610 0.029 Uiso 1 1 calc R . .
C9 C 1.0726(4) 0.2483(3) 1.0914(2) 0.0257(7) Uani 1 1 d . . .
H11 H 1.0396 0.2560 1.1484 0.031 Uiso 1 1 calc R . .
H12 H 1.1714 0.2659 1.1001 0.031 Uiso 1 1 calc R . .
C10 C 1.0477(4) 0.1464(2) 1.0595(2) 0.0259(7) Uani 1 1 d . . .
H13 H 0.9509 0.1360 1.0327 0.031 Uiso 1 1 calc R . .
H14 H 1.0644 0.1046 1.1108 0.031 Uiso 1 1 calc R . .
C11 C 1.1373(4) 0.1187(3) 0.9923(2) 0.0262(7) Uani 1 1 d . . .
H15 H 1.2272 0.1021 1.0239 0.031 Uiso 1 1 calc R . .
H16 H 1.0948 0.0620 0.9591 0.031 Uiso 1 1 calc R . .
C12 C 1.2060(3) 0.3097(2) 0.7752(2) 0.0172(6) Uani 1 1 d . . .
C13 C 1.2436(3) 0.3589(2) 0.7029(2) 0.0187(6) Uani 1 1 d . . .
C14 C 1.3760(3) 0.3609(2) 0.6850(2) 0.0218(7) Uani 1 1 d . . .
H7 H 1.4004 0.3953 0.6366 0.026 Uiso 1 1 calc R . .
C15 C 1.4732(4) 0.3116(3) 0.7392(2) 0.0259(7) Uani 1 1 d . . .
H8 H 1.5647 0.3136 0.7281 0.031 Uiso 1 1 calc R . .
C16 C 1.4381(3) 0.2602(2) 0.8083(2) 0.0232(7) Uani 1 1 d . . .
H9 H 1.5050 0.2256 0.8434 0.028 Uiso 1 1 calc R . .
C17 C 1.3038(3) 0.2582(2) 0.8278(2) 0.0183(6) Uani 1 1 d . . .
C18 C 1.2692(3) 0.1965(2) 0.8963(2) 0.0194(6) Uani 1 1 d . . .
H10 H 1.3350 0.1532 0.9190 0.023 Uiso 1 1 calc R . .
C19 C 1.1646(4) 0.4459(4) 0.5748(3) 0.0453(12) Uani 1 1 d . . .
H20 H 1.1476 0.4006 0.5254 0.054 Uiso 1 1 calc R . .
H21 H 1.2604 0.4689 0.5834 0.054 Uiso 1 1 calc R . .
H22 H 1.1061 0.4990 0.5621 0.054 Uiso 1 1 calc R . .
C20 C 0.4919(3) 0.0083(2) 0.6665(2) 0.0185(6) Uani 1 1 d . . .
C21 C 0.5303(3) -0.0242(2) 0.7518(2) 0.0173(6) Uani 1 1 d . . .
C22 C 0.6420(3) 0.0314(2) 0.7989(2) 0.0169(6) Uani 1 1 d . . .
H33 H 0.6811 0.0195 0.8579 0.020 Uiso 1 1 calc R . .
C23 C 0.6870(3) 0.1034(2) 0.7509(2) 0.0185(6) Uani 1 1 d . . .
C24 C 0.4631(3) -0.1050(2) 0.7891(2) 0.0161(6) Uani 1 1 d . . .
C25 C 0.4295(3) -0.0990(2) 0.8815(2) 0.0181(6) Uani 1 1 d . . .
C26 C 0.3874(3) -0.2009(2) 0.9032(2) 0.0207(6) Uani 1 1 d . . .
C27 C 0.3379(3) -0.2458(2) 0.8118(2) 0.0194(6) Uani 1 1 d . . .
C28 C 0.4155(3) -0.1892(2) 0.7514(2) 0.0164(6) Uani 1 1 d . . .
C29 C 0.5502(3) -0.2295(2) 0.6317(2) 0.0175(6) Uani 1 1 d . . .
C30 C 0.4294(3) -0.2287(2) 0.6653(2) 0.0165(6) Uani 1 1 d . . .
C31 C 0.3160(3) -0.2708(2) 0.6066(2) 0.0184(6) Uani 1 1 d . . .
H34 H 0.2255 -0.2762 0.6196 0.022 Uiso 1 1 calc R . .
C32 C 0.3526(3) -0.3022(2) 0.5299(2) 0.0180(6) Uani 1 1 d . . .
C33 C 0.3784(4) -0.0260(2) 0.5956(2) 0.0230(7) Uani 1 1 d . . .
H23 H 0.2950 0.0052 0.6027 0.028 Uiso 1 1 calc R . .
H24 H 0.3628 -0.0943 0.6001 0.028 Uiso 1 1 calc R . .
H25 H 0.4033 -0.0112 0.5379 0.028 Uiso 1 1 calc R . .
C34 C 0.6902(3) -0.1921(2) 0.6718(2) 0.0225(7) Uani 1 1 d . . .
H26 H 0.7374 -0.2415 0.7065 0.027 Uiso 1 1 calc R . .
H27 H 0.6827 -0.1378 0.7100 0.027 Uiso 1 1 calc R . .
H28 H 0.7418 -0.1727 0.6250 0.027 Uiso 1 1 calc R . .
C35 C 0.7937(3) 0.1797(2) 0.7794(2) 0.0185(6) Uani 1 1 d . . .
C36 C 0.2635(3) -0.3439(2) 0.4516(2) 0.0180(6) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Tb1 0.01574(8) 0.01752(8) 0.01074(8) -0.00029(5) 0.00022(5) -0.00187(5)
Cu1 0.01441(18) 0.01762(18) 0.01200(17) 0.00157(13) 0.00159(13) 0.00169(14)
S1 0.0238(4) 0.0176(4) 0.0170(4) 0.0021(3) -0.0016(3) -0.0029(3)
S2 0.0197(4) 0.0214(4) 0.0141(3) -0.0019(3) 0.0003(3) -0.0001(3)
F1 0.0285(11) 0.0260(10) 0.0295(11) -0.0025(8) 0.0065(9) 0.0101(9)
F2 0.0244(10) 0.0277(10) 0.0159(9) -0.0062(8) -0.0008(7) -0.0056(8)
F3 0.0347(12) 0.0332(11) 0.0257(11) -0.0065(9) 0.0163(9) -0.0082(9)
F4 0.0327(11) 0.0264(10) 0.0207(10) 0.0028(8) -0.0033(8) 0.0032(9)
F5 0.0190(10) 0.0480(14) 0.0285(11) -0.0044(10) 0.0013(8) -0.0104(9)
F6 0.0494(14) 0.0173(9) 0.0247(10) -0.0019(8) 0.0119(9) -0.0059(9)
O1 0.0203(11) 0.0208(11) 0.0131(10) -0.0001(8) 0.0049(8) 0.0054(9)
O2 0.0148(11) 0.0266(12) 0.0167(10) 0.0031(9) 0.0048(8) 0.0015(9)
O3 0.0201(11) 0.0199(11) 0.0147(10) 0.0008(8) -0.0004(8) 0.0050(9)
O4 0.0197(11) 0.0349(13) 0.0137(10) 0.0061(9) 0.0053(9) 0.0005(10)
O5 0.0228(12) 0.0195(11) 0.0197(11) 0.0011(9) -0.0004(9) -0.0052(9)
O6 0.0199(11) 0.0217(11) 0.0198(11) 0.0013(9) -0.0016(9) -0.0036(9)
O7 0.0215(11) 0.0219(11) 0.0136(10) -0.0041(9) 0.0001(9) -0.0011(9)
O8 0.0185(11) 0.0329(13) 0.0144(10) -0.0040(9) -0.0013(9) -0.0023(10)
O9 0.0267(12) 0.0255(12) 0.0171(11) -0.0011(9) -0.0043(9) -0.0044(10)
O10 0.0287(13) 0.0261(12) 0.0130(10) 0.0014(9) -0.0027(9) -0.0061(10)
O11 0.0423(16) 0.0224(13) 0.0442(17) 0.0048(12) -0.0036(13) -0.0078(12)
N1 0.0166(13) 0.0217(13) 0.0157(12) 0.0020(10) 0.0000(10) -0.0015(11)
N2 0.0186(13) 0.0209(13) 0.0167(12) 0.0028(10) 0.0008(10) 0.0017(11)
N3 0.0242(15) 0.0230(14) 0.0203(14) 0.0002(11) 0.0022(11) -0.0062(12)
C1 0.0153(14) 0.0139(13) 0.0161(14) -0.0009(11) 0.0026(11) -0.0016(11)
C2 0.0201(15) 0.0157(14) 0.0160(14) -0.0016(11) 0.0016(12) -0.0027(12)
C3 0.0226(17) 0.0195(15) 0.0245(16) -0.0023(13) 0.0026(13) 0.0016(13)
C4 0.0267(17) 0.0213(16) 0.0231(16) -0.0065(13) 0.0082(13) 0.0020(14)
C5 0.0273(17) 0.0220(16) 0.0170(15) -0.0040(12) 0.0079(13) -0.0042(13)
C6 0.0164(14) 0.0181(14) 0.0163(14) -0.0008(11) 0.0028(11) -0.0038(12)
C7 0.0212(16) 0.0226(15) 0.0114(13) 0.0002(11) 0.0020(12) -0.0042(13)
C8 0.0292(18) 0.0226(16) 0.0206(16) 0.0033(13) -0.0022(14) 0.0072(14)
C9 0.0300(18) 0.0297(18) 0.0164(15) 0.0056(13) -0.0005(13) 0.0032(15)
C10 0.0262(18) 0.0262(17) 0.0254(17) 0.0090(14) 0.0046(14) 0.0000(14)
C11 0.0289(18) 0.0244(17) 0.0278(18) 0.0100(14) 0.0096(15) 0.0079(14)
C12 0.0161(14) 0.0204(15) 0.0147(14) -0.0041(12) 0.0023(11) -0.0006(12)
C13 0.0175(15) 0.0225(15) 0.0154(14) -0.0021(12) 0.0011(12) -0.0005(12)
C14 0.0223(16) 0.0223(16) 0.0217(16) -0.0020(13) 0.0070(13) -0.0017(13)
C15 0.0189(16) 0.0320(18) 0.0283(18) -0.0015(15) 0.0087(14) -0.0008(14)
C16 0.0185(16) 0.0266(17) 0.0249(17) -0.0007(13) 0.0035(13) 0.0044(13)
C17 0.0144(14) 0.0213(15) 0.0193(15) -0.0040(12) 0.0035(12) 0.0017(12)
C18 0.0184(15) 0.0187(15) 0.0203(15) -0.0018(12) -0.0006(12) 0.0032(12)
C19 0.033(2) 0.079(3) 0.028(2) 0.033(2) 0.0120(17) 0.016(2)
C20 0.0218(16) 0.0152(14) 0.0173(14) 0.0001(11) 0.0006(12) -0.0018(12)
C21 0.0194(15) 0.0170(14) 0.0147(14) -0.0022(11) 0.0009(12) -0.0017(12)
C22 0.0177(15) 0.0162(14) 0.0157(14) -0.0021(11) -0.0009(11) 0.0022(12)
C23 0.0173(15) 0.0176(14) 0.0191(15) -0.0012(12) -0.0019(12) 0.0001(12)
C24 0.0166(14) 0.0175(14) 0.0135(14) -0.0002(11) 0.0000(11) 0.0011(12)
C25 0.0181(15) 0.0192(15) 0.0165(14) -0.0054(12) 0.0016(12) -0.0004(12)
C26 0.0201(16) 0.0228(16) 0.0188(15) -0.0016(12) 0.0025(12) -0.0009(13)
C27 0.0186(15) 0.0197(15) 0.0189(15) 0.0003(12) 0.0007(12) -0.0024(12)
C28 0.0133(14) 0.0176(14) 0.0168(14) -0.0004(11) -0.0014(11) -0.0014(11)
C29 0.0204(16) 0.0174(14) 0.0132(13) 0.0004(11) -0.0018(12) 0.0007(12)
C30 0.0197(15) 0.0138(13) 0.0139(14) -0.0003(11) -0.0034(11) -0.0012(12)
C31 0.0194(15) 0.0171(14) 0.0171(14) -0.0015(11) -0.0009(12) -0.0035(12)
C32 0.0198(15) 0.0155(14) 0.0168(14) 0.0013(11) -0.0019(12) -0.0009(12)
C33 0.0249(17) 0.0214(16) 0.0192(15) 0.0008(12) -0.0070(13) 0.0002(13)
C34 0.0181(16) 0.0252(16) 0.0225(16) -0.0022(13) -0.0009(13) -0.0017(13)
C35 0.0178(15) 0.0163(14) 0.0214(15) -0.0020(12) 0.0037(12) -0.0010(12)
C36 0.0232(16) 0.0167(14) 0.0126(14) 0.0012(11) -0.0005(12) -0.0027(12)

_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 O5 2.294(2) . ?
Tb1 O2 2.332(2) . ?
Tb1 O1 2.349(2) . ?
Tb1 O8 2.424(2) 2_656 ?
Tb1 O10 2.435(2) . ?
Tb1 O7 2.445(2) 2_656 ?
Tb1 O9 2.485(2) . ?
Tb1 O3 2.589(2) . ?
Tb1 O4 2.594(2) . ?
Tb1 C36 2.779(3) 2_656 ?
Tb1 N3 2.890(3) . ?
Tb1 Cu1 3.4166(6) . ?
Cu1 O1 1.948(2) . ?
Cu1 N1 1.961(3) . ?
Cu1 O2 1.963(2) . ?
Cu1 N2 1.968(3) . ?
Cu1 O6 2.218(2) . ?
S1 C20 1.719(3) . ?
S1 C23 1.724(3) . ?
S2 C29 1.722(3) . ?
S2 C32 1.727(3) . ?
F1 C25 1.355(4) . ?
F2 C25 1.358(3) . ?
F3 C26 1.341(4) . ?
F4 C26 1.351(4) . ?
F5 C27 1.361(4) . ?
F6 C27 1.350(4) . ?
O1 C1 1.327(4) . ?
O2 C12 1.328(4) . ?
O3 C2 1.385(4) . ?
O3 C8 1.445(4) . ?
O4 C13 1.383(4) . ?
O4 C19 1.435(4) . ?
O5 C35 1.270(4) . ?
O6 C35 1.247(4) . ?
O7 C36 1.261(4) . ?
O7 Tb1 2.445(2) 2_656 ?
O8 C36 1.273(4) . ?
O8 Tb1 2.424(2) 2_656 ?
O9 N3 1.277(4) . ?
O10 N3 1.283(4) . ?
O11 N3 1.212(4) . ?
N1 C7 1.273(4) . ?
N1 C9 1.477(4) . ?
N2 C18 1.295(4) . ?
N2 C11 1.475(4) . ?
C1 C6 1.405(4) . ?
C1 C2 1.415(4) . ?
C2 C3 1.376(5) . ?
C3 C4 1.398(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.372(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.409(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.449(5) . ?
C7 H6 0.9500 . ?
C8 H17 0.9800 . ?
C8 H18 0.9800 . ?
C8 H19 0.9800 . ?
C9 C10 1.521(5) . ?
C9 H11 0.9900 . ?
C9 H12 0.9900 . ?
C10 C11 1.525(5) . ?
C10 H13 0.9900 . ?
C10 H14 0.9900 . ?
C11 H15 0.9900 . ?
C11 H16 0.9900 . ?
C12 C13 1.406(4) . ?
C12 C17 1.407(5) . ?
C13 C14 1.386(5) . ?
C14 C15 1.396(5) . ?
C14 H7 0.9500 . ?
C15 C16 1.374(5) . ?
C15 H8 0.9500 . ?
C16 C17 1.412(5) . ?
C16 H9 0.9500 . ?
C17 C18 1.446(4) . ?
C18 H10 0.9500 . ?
C19 H20 0.9800 . ?
C19 H21 0.9800 . ?
C19 H22 0.9800 . ?
C20 C21 1.396(4) . ?
C20 C33 1.501(4) . ?
C21 C22 1.427(4) . ?
C21 C24 1.464(4) . ?
C22 C23 1.363(4) . ?
C22 H33 0.9500 . ?
C23 C35 1.491(4) . ?
C24 C28 1.356(4) . ?
C24 C25 1.513(4) . ?
C25 C26 1.540(4) . ?
C26 C27 1.538(4) . ?
C27 C28 1.508(4) . ?
C28 C30 1.464(4) . ?
C29 C30 1.380(5) . ?
C29 C34 1.501(4) . ?
C30 C31 1.432(4) . ?
C31 C32 1.365(5) . ?
C31 H34 0.9500 . ?
C32 C36 1.481(4) . ?
C33 H23 0.9800 . ?
C33 H24 0.9800 . ?
C33 H25 0.9800 . ?
C34 H26 0.9800 . ?
C34 H27 0.9800 . ?
C34 H28 0.9800 . ?
C36 Tb1 2.779(3) 2_656 ?

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
O5 Tb1 O2 76.37(8) . . ?
O5 Tb1 O1 78.41(8) . . ?
O2 Tb1 O1 64.81(8) . . ?
O5 Tb1 O8 80.29(8) . 2_656 ?
O2 Tb1 O8 109.65(8) . 2_656 ?
O1 Tb1 O8 158.69(8) . 2_656 ?
O5 Tb1 O10 146.81(8) . . ?
O2 Tb1 O10 134.13(8) . . ?
O1 Tb1 O10 122.59(8) . . ?
O8 Tb1 O10 76.73(8) 2_656 . ?
O5 Tb1 O7 74.05(8) . 2_656 ?
O2 Tb1 O7 148.25(8) . 2_656 ?
O1 Tb1 O7 119.08(8) . 2_656 ?
O8 Tb1 O7 54.06(8) 2_656 2_656 ?
O10 Tb1 O7 73.11(8) . 2_656 ?
O5 Tb1 O9 158.18(8) . . ?
O2 Tb1 O9 91.24(8) . . ?
O1 Tb1 O9 80.08(8) . . ?
O8 Tb1 O9 121.16(8) 2_656 . ?
O10 Tb1 O9 52.15(8) . . ?
O7 Tb1 O9 120.44(8) 2_656 . ?
O5 Tb1 O3 100.13(8) . . ?
O2 Tb1 O3 126.42(7) . . ?
O1 Tb1 O3 62.22(7) . . ?
O8 Tb1 O3 122.58(7) 2_656 . ?
O10 Tb1 O3 73.35(8) . . ?
O7 Tb1 O3 70.70(7) 2_656 . ?
O9 Tb1 O3 72.64(8) . . ?
O5 Tb1 O4 116.61(8) . . ?
O2 Tb1 O4 62.14(7) . . ?
O1 Tb1 O4 117.70(7) . . ?
O8 Tb1 O4 72.21(8) 2_656 . ?
O10 Tb1 O4 78.48(8) . . ?
O7 Tb1 O4 123.20(7) 2_656 . ?
O9 Tb1 O4 70.96(8) . . ?
O3 Tb1 O4 142.79(8) . . ?
O5 Tb1 C36 73.28(8) . 2_656 ?
O2 Tb1 C36 130.34(9) . 2_656 ?
O1 Tb1 C36 141.22(9) . 2_656 ?
O8 Tb1 C36 27.26(9) 2_656 2_656 ?
O10 Tb1 C36 75.32(8) . 2_656 ?
O7 Tb1 C36 26.98(9) 2_656 2_656 ?
O9 Tb1 C36 127.40(8) . 2_656 ?
O3 Tb1 C36 97.19(9) . 2_656 ?
O4 Tb1 C36 98.67(9) . 2_656 ?
O5 Tb1 N3 167.92(8) . . ?
O2 Tb1 N3 114.43(8) . . ?
O1 Tb1 N3 100.84(8) . . ?
O8 Tb1 N3 100.05(8) 2_656 . ?
O10 Tb1 N3 26.13(8) . . ?
O7 Tb1 N3 96.25(8) 2_656 . ?
O9 Tb1 N3 26.12(8) . . ?
O3 Tb1 N3 69.38(8) . . ?
O4 Tb1 N3 74.58(8) . . ?
C36 Tb1 N3 101.45(8) 2_656 . ?
O5 Tb1 Cu1 65.79(6) . . ?
O2 Tb1 Cu1 33.70(5) . . ?
O1 Tb1 Cu1 33.42(5) . . ?
O8 Tb1 Cu1 133.25(6) 2_656 . ?
O10 Tb1 Cu1 145.94(5) . . ?
O7 Tb1 Cu1 134.33(5) 2_656 . ?
O9 Tb1 Cu1 93.94(5) . . ?
O3 Tb1 Cu1 95.33(5) . . ?
O4 Tb1 Cu1 94.58(5) . . ?
C36 Tb1 Cu1 138.67(6) 2_656 . ?
N3 Tb1 Cu1 119.82(6) . . ?
O1 Cu1 N1 93.21(10) . . ?
O1 Cu1 O2 79.79(9) . . ?
N1 Cu1 O2 157.78(11) . . ?
O1 Cu1 N2 170.43(10) . . ?
N1 Cu1 N2 94.11(11) . . ?
O2 Cu1 N2 91.14(10) . . ?
O1 Cu1 O6 92.98(9) . . ?
N1 Cu1 O6 105.01(10) . . ?
O2 Cu1 O6 96.45(9) . . ?
N2 Cu1 O6 91.07(10) . . ?
O1 Cu1 Tb1 41.62(6) . . ?
N1 Cu1 Tb1 134.77(8) . . ?
O2 Cu1 Tb1 41.23(7) . . ?
N2 Cu1 Tb1 130.51(8) . . ?
O6 Cu1 Tb1 83.96(6) . . ?
C20 S1 C23 92.59(15) . . ?
C29 S2 C32 92.32(15) . . ?
C1 O1 Cu1 126.55(19) . . ?
C1 O1 Tb1 128.42(19) . . ?
Cu1 O1 Tb1 104.96(9) . . ?
C12 O2 Cu1 122.96(19) . . ?
C12 O2 Tb1 128.80(19) . . ?
Cu1 O2 Tb1 105.08(9) . . ?
C2 O3 C8 115.5(2) . . ?
C2 O3 Tb1 118.96(18) . . ?
C8 O3 Tb1 125.30(19) . . ?
C13 O4 C19 115.5(3) . . ?
C13 O4 Tb1 118.82(18) . . ?
C19 O4 Tb1 125.6(2) . . ?
C35 O5 Tb1 142.6(2) . . ?
C35 O6 Cu1 119.6(2) . . ?
C36 O7 Tb1 91.41(18) . 2_656 ?
C36 O8 Tb1 92.05(18) . 2_656 ?
N3 O9 Tb1 94.92(17) . . ?
N3 O10 Tb1 97.14(18) . . ?
C7 N1 C9 117.7(3) . . ?
C7 N1 Cu1 125.2(2) . . ?
C9 N1 Cu1 117.1(2) . . ?
C18 N2 C11 117.2(3) . . ?
C18 N2 Cu1 122.9(2) . . ?
C11 N2 Cu1 119.9(2) . . ?
O11 N3 O9 122.7(3) . . ?
O11 N3 O10 121.9(3) . . ?
O9 N3 O10 115.4(3) . . ?
O11 N3 Tb1 174.0(3) . . ?
O9 N3 Tb1 58.96(15) . . ?
O10 N3 Tb1 56.73(15) . . ?
O1 C1 C6 124.5(3) . . ?
O1 C1 C2 116.9(3) . . ?
C6 C1 C2 118.6(3) . . ?
C3 C2 O3 126.0(3) . . ?
C3 C2 C1 121.0(3) . . ?
O3 C2 C1 113.0(3) . . ?
C2 C3 C4 120.2(3) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C5 C4 C3 119.6(3) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C4 C5 C6 121.4(3) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C1 C6 C5 119.1(3) . . ?
C1 C6 C7 122.9(3) . . ?
C5 C6 C7 118.0(3) . . ?
N1 C7 C6 127.3(3) . . ?
N1 C7 H6 116.4 . . ?
C6 C7 H6 116.4 . . ?
O3 C8 H17 109.5 . . ?
O3 C8 H18 109.5 . . ?
H17 C8 H18 109.5 . . ?
O3 C8 H19 109.5 . . ?
H17 C8 H19 109.5 . . ?
H18 C8 H19 109.5 . . ?
N1 C9 C10 109.2(3) . . ?
N1 C9 H11 109.8 . . ?
C10 C9 H11 109.8 . . ?
N1 C9 H12 109.8 . . ?
C10 C9 H12 109.8 . . ?
H11 C9 H12 108.3 . . ?
C9 C10 C11 113.7(3) . . ?
C9 C10 H13 108.8 . . ?
C11 C10 H13 108.8 . . ?
C9 C10 H14 108.8 . . ?
C11 C10 H14 108.8 . . ?
H13 C10 H14 107.7 . . ?
N2 C11 C10 112.8(3) . . ?
N2 C11 H15 109.0 . . ?
C10 C11 H15 109.0 . . ?
N2 C11 H16 109.0 . . ?
C10 C11 H16 109.0 . . ?
H15 C11 H16 107.8 . . ?
O2 C12 C13 117.2(3) . . ?
O2 C12 C17 123.7(3) . . ?
C13 C12 C17 119.0(3) . . ?
O4 C13 C14 125.8(3) . . ?
O4 C13 C12 112.8(3) . . ?
C14 C13 C12 121.4(3) . . ?
C13 C14 C15 119.1(3) . . ?
C13 C14 H7 120.5 . . ?
C15 C14 H7 120.5 . . ?
C16 C15 C14 120.8(3) . . ?
C16 C15 H8 119.6 . . ?
C14 C15 H8 119.6 . . ?
C15 C16 C17 120.8(3) . . ?
C15 C16 H9 119.6 . . ?
C17 C16 H9 119.6 . . ?
C12 C17 C16 118.9(3) . . ?
C12 C17 C18 122.3(3) . . ?
C16 C17 C18 118.6(3) . . ?
N2 C18 C17 126.5(3) . . ?
N2 C18 H10 116.8 . . ?
C17 C18 H10 116.8 . . ?
O4 C19 H20 109.5 . . ?
O4 C19 H21 109.5 . . ?
H20 C19 H21 109.5 . . ?
O4 C19 H22 109.5 . . ?
H20 C19 H22 109.5 . . ?
H21 C19 H22 109.5 . . ?
C21 C20 C33 130.4(3) . . ?
C21 C20 S1 110.8(2) . . ?
C33 C20 S1 118.8(2) . . ?
C20 C21 C22 112.1(3) . . ?
C20 C21 C24 124.2(3) . . ?
C22 C21 C24 123.7(3) . . ?
C23 C22 C21 113.2(3) . . ?
C23 C22 H33 123.4 . . ?
C21 C22 H33 123.4 . . ?
C22 C23 C35 128.8(3) . . ?
C22 C23 S1 111.3(2) . . ?
C35 C23 S1 119.7(2) . . ?
C28 C24 C21 129.8(3) . . ?
C28 C24 C25 109.9(3) . . ?
C21 C24 C25 120.2(3) . . ?
F1 C25 F2 106.2(2) . . ?
F1 C25 C24 112.0(3) . . ?
F2 C25 C24 113.7(3) . . ?
F1 C25 C26 110.2(3) . . ?
F2 C25 C26 110.0(3) . . ?
C24 C25 C26 104.7(2) . . ?
F3 C26 F4 108.2(3) . . ?
F3 C26 C27 114.2(3) . . ?
F4 C26 C27 109.0(3) . . ?
F3 C26 C25 113.0(3) . . ?
F4 C26 C25 109.4(3) . . ?
C27 C26 C25 102.9(3) . . ?
F6 C27 F5 106.7(3) . . ?
F6 C27 C28 113.5(3) . . ?
F5 C27 C28 112.0(3) . . ?
F6 C27 C26 111.6(3) . . ?
F5 C27 C26 109.1(3) . . ?
C28 C27 C26 104.0(3) . . ?
C24 C28 C30 129.7(3) . . ?
C24 C28 C27 110.8(3) . . ?
C30 C28 C27 119.5(3) . . ?
C30 C29 C34 129.4(3) . . ?
C30 C29 S2 110.8(2) . . ?
C34 C29 S2 119.9(2) . . ?
C29 C30 C31 113.0(3) . . ?
C29 C30 C28 124.6(3) . . ?
C31 C30 C28 122.4(3) . . ?
C32 C31 C30 112.3(3) . . ?
C32 C31 H34 123.9 . . ?
C30 C31 H34 123.9 . . ?
C31 C32 C36 128.2(3) . . ?
C31 C32 S2 111.6(2) . . ?
C36 C32 S2 120.1(2) . . ?
C20 C33 H23 109.5 . . ?
C20 C33 H24 109.5 . . ?
H23 C33 H24 109.5 . . ?
C20 C33 H25 109.5 . . ?
H23 C33 H25 109.5 . . ?
H24 C33 H25 109.5 . . ?
C29 C34 H26 109.5 . . ?
C29 C34 H27 109.5 . . ?
H26 C34 H27 109.5 . . ?
C29 C34 H28 109.5 . . ?
H26 C34 H28 109.5 . . ?
H27 C34 H28 109.5 . . ?
O6 C35 O5 127.1(3) . . ?
O6 C35 C23 117.8(3) . . ?
O5 C35 C23 115.1(3) . . ?
O7 C36 O8 121.7(3) . . ?
O7 C36 C32 119.2(3) . . ?
O8 C36 C32 119.1(3) . . ?
O7 C36 Tb1 61.61(16) . 2_656 ?
O8 C36 Tb1 60.69(15) . 2_656 ?
C32 C36 Tb1 170.2(2) . 2_656 ?

_diffrn_measured_fraction_theta_max 0.953
_diffrn_reflns_theta_full        27.45
_diffrn_measured_fraction_theta_full 0.953
_refine_diff_density_max         1.769
_refine_diff_density_min         -0.752
_refine_diff_density_rms         0.110

data_Complex_2
_database_code_depnum_ccdc_archive 'CCDC 790472'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C93 H73 Cu2 F18 N4 O21 S6 Tb2'
_chemical_formula_sum            'C93 H73 Cu2 F18 N4 O21 S6 Tb2'
_chemical_formula_weight         2561.83

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'
F F 0.0171 0.0103 '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'
S S 0.1246 0.1234 '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           Triclinic
_symmetry_space_group_name_H-M   'P -1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.910(5)
_cell_length_b                   15.097(5)
_cell_length_c                   18.928(9)
_cell_angle_alpha                87.86(2)
_cell_angle_beta                 85.12(2)
_cell_angle_gamma                68.33(2)
_cell_volume                     3681(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    10666
_cell_measurement_theta_min      3.0042
_cell_measurement_theta_max      27.4932

_exptl_crystal_description       Platelet
_exptl_crystal_colour            Purple
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.156
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1273
_exptl_absorpt_coefficient_mu    1.390
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.7685
_exptl_absorpt_correction_T_max  0.9338
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Saturn724+ (4x4 bin mode)'
_diffrn_measurement_method       dtprofit.ref
_diffrn_detector_area_resol_mean 28.5714
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            28947
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_av_sigmaI/netI    0.0916
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         4.01
_diffrn_reflns_theta_max         27.48
_reflns_number_total             16023
_reflns_number_gt                8879
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger. Since there is a disorder
in the diarylethene molecules as bridging ligands, these refinements
include restraints of chemical bonds based on the value of previously
reported structures. Bond lengths were restrained using the DFIX
command and temperature factors were estimated using the ISOR and DELU
commands to minimize disordering effects. Moreover, the coordinating
n-butylalchol and the methylene groups of the Schiff-base ligand have
been restrained using the DFIX command as assignment without restraint
proved difficult due to their flexibility and disorder.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.1847P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0156(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         16023
_refine_ls_number_parameters     793
_refine_ls_number_restraints     725
_refine_ls_R_factor_all          0.1272
_refine_ls_R_factor_gt           0.0971
_refine_ls_wR_factor_ref         0.3027
_refine_ls_wR_factor_gt          0.2759
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.001

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
C1 C 0.9976(3) -0.0704(4) 0.4087(3) 0.0451(18) Uani 1 1 d G . .
C2 C 1.0438(4) -0.0438(4) 0.3478(2) 0.055(2) Uani 1 1 d G . .
C3 C 1.1488(5) -0.0585(5) 0.3436(3) 0.074(3) Uani 1 1 d G . .
H3 H 1.1804 -0.0403 0.3020 0.089 Uiso 1 1 calc R . .
C4 C 1.2076(3) -0.0997(5) 0.4003(4) 0.086(4) Uani 1 1 d G . .
H4 H 1.2794 -0.1097 0.3974 0.104 Uiso 1 1 calc R . .
C5 C 1.1614(4) -0.1263(4) 0.4612(3) 0.061(2) Uani 1 1 d G . .
H5 H 1.2017 -0.1545 0.4999 0.074 Uiso 1 1 calc R . .
C6 C 1.0564(4) -0.1117(4) 0.4654(2) 0.050(2) Uani 1 1 d G . .
C7 C 1.0190(7) -0.1467(7) 0.5267(5) 0.060(2) Uani 1 1 d . . .
H57 H 1.0688 -0.1770 0.5599 0.072 Uiso 1 1 calc R . .
C8 C 1.0211(10) 0.0194(10) 0.2280(6) 0.087(4) Uani 1 1 d . . .
H8 H 1.0428 0.0732 0.2348 0.130 Uiso 1 1 calc R . .
H8A H 0.9678 0.0374 0.1939 0.130 Uiso 1 1 calc R . .
H8B H 1.0811 -0.0354 0.2100 0.130 Uiso 1 1 calc R . .
C9 C 0.9077(11) -0.1898(13) 0.6096(9) 0.131(6) Uani 1 1 d DU . .
H9 H 0.9731 -0.2440 0.6171 0.158 Uiso 1 1 calc R . .
H9A H 0.8961 -0.1444 0.6488 0.158 Uiso 1 1 calc R . .
C10 C 0.8302(12) -0.2229(13) 0.6157(11) 0.141(6) Uani 1 1 d DU . .
H10 H 0.8334 -0.2528 0.6633 0.169 Uiso 1 1 calc R . .
H10A H 0.8508 -0.2758 0.5814 0.169 Uiso 1 1 calc R . .
C11 C 0.7237(9) -0.1714(10) 0.6082(7) 0.090(4) Uani 1 1 d DU . .
H11 H 0.6890 -0.1496 0.6557 0.108 Uiso 1 1 calc R . .
H11A H 0.6932 -0.2152 0.5904 0.108 Uiso 1 1 calc R . .
C12 C 0.6151(4) 0.0765(4) 0.4590(4) 0.067(3) Uani 1 1 d G . .
C13 C 0.5671(6) 0.1567(5) 0.4182(4) 0.083(4) Uani 1 1 d G . .
C14 C 0.4764(6) 0.2278(4) 0.4450(5) 0.090(4) Uani 1 1 d G . .
H14 H 0.4436 0.2826 0.4171 0.108 Uiso 1 1 calc R . .
C15 C 0.4338(5) 0.2186(5) 0.5127(5) 0.098(4) Uani 1 1 d G . .
H15 H 0.3718 0.2672 0.5311 0.117 Uiso 1 1 calc R . .
C16 C 0.4818(6) 0.1384(6) 0.5536(4) 0.099(4) Uani 1 1 d G . .
H16 H 0.4527 0.1321 0.5999 0.119 Uiso 1 1 calc R . .
C17 C 0.5724(5) 0.0673(5) 0.5268(4) 0.067(3) Uani 1 1 d G . .
C18 C 0.6143(10) -0.0218(9) 0.5690(7) 0.080(3) Uani 1 1 d . . .
H58 H 0.5701 -0.0302 0.6077 0.096 Uiso 1 1 calc R . .
C19 C 0.5556(12) 0.2261(8) 0.2984(9) 0.109(5) Uani 1 1 d . . .
H19 H 0.4806 0.2419 0.3061 0.163 Uiso 1 1 calc R . .
H19A H 0.5788 0.2046 0.2495 0.163 Uiso 1 1 calc R . .
H19B H 0.5716 0.2827 0.3067 0.163 Uiso 1 1 calc R . .
C20 C 0.8279(10) 0.4519(7) 0.2847(5) 0.100(3) Uani 1 1 d DU . .
C21 C 0.8056(9) 0.4236(6) 0.2125(5) 0.066(3) Uani 1 1 d DU . .
C22 C 0.8045(9) 0.3282(6) 0.2132(5) 0.064(3) Uani 1 1 d DU . .
H22 H 0.8038 0.2951 0.1717 0.076 Uiso 1 1 calc R . .
C23 C 0.8046(7) 0.2906(5) 0.2806(4) 0.0498(19) Uani 1 1 d DU . .
C24 C 0.8089(10) 0.4812(6) 0.1572(4) 0.071(3) Uani 1 1 d DU A .
C25 C 0.8084(10) 0.4657(7) 0.0802(5) 0.094(4) Uani 1 1 d DU . .
C26 C 0.7999(16) 0.5597(10) 0.0495(5) 0.133(6) Uani 1 1 d DU A 1
C27 C 0.8146(10) 0.6235(6) 0.1007(6) 0.102(4) Uani 1 1 d DU . .
C28 C 0.8100(10) 0.5739(6) 0.1692(4) 0.073(3) Uani 1 1 d DU A .
C29 C 0.7772(10) 0.5537(8) 0.2980(6) 0.108(4) Uani 1 1 d DU A .
C30 C 0.8036(10) 0.6093(6) 0.2344(4) 0.075(3) Uani 1 1 d DU . .
C31 C 0.8005(11) 0.6989(6) 0.2577(6) 0.084(4) Uani 1 1 d DU A .
H31 H 0.7965 0.7504 0.2261 0.101 Uiso 1 1 calc R . .
C32 C 0.8038(8) 0.7049(5) 0.3271(4) 0.059(2) Uani 1 1 d DU . .
C33 C 0.9396(11) 0.4568(14) 0.2895(8) 0.131(5) Uani 1 1 d DU . .
H34 H 0.9388 0.5191 0.2723 0.197 Uiso 1 1 calc R . .
H35 H 0.9911 0.4065 0.2602 0.197 Uiso 1 1 calc R . .
H36 H 0.9576 0.4477 0.3389 0.197 Uiso 1 1 calc R . .
C34 C 0.6646(11) 0.5482(14) 0.3002(8) 0.128(5) Uani 1 1 d DU . .
H37 H 0.6273 0.5858 0.2609 0.192 Uiso 1 1 calc R A .
H38 H 0.6260 0.5738 0.3453 0.192 Uiso 1 1 calc R . .
H39 H 0.6713 0.4817 0.2958 0.192 Uiso 1 1 calc R . .
C35 C 0.8032(8) 0.1956(6) 0.2984(5) 0.058(2) Uani 1 1 d U . .
C36 C 0.7989(8) 0.7907(6) 0.3650(5) 0.054(2) Uani 1 1 d U A .
C37 C 0.5963(12) -0.0483(18) 0.0184(10) 0.111(7) Uani 0.50 1 d PDU B -1
C38 C 0.7140(11) -0.0729(13) 0.0025(7) 0.058(4) Uani 0.50 1 d PDU B -1
C39 C 0.7642(12) -0.0748(12) 0.0664(8) 0.057(4) Uani 0.50 1 d PDU B -1
H40 H 0.8366 -0.1062 0.0704 0.068 Uiso 0.50 1 calc PR B -1
C40 C 0.6961(11) -0.0267(13) 0.1208(8) 0.052(4) Uani 0.50 1 d PDU B -1
C41 C 0.7537(10) -0.1253(14) -0.0577(7) 0.062(4) Uani 0.50 1 d PDU B -1
C42 C 0.8632(9) -0.1812(10) -0.0813(7) 0.059(4) Uani 0.50 1 d PDU B -1
C43 C 0.8520(11) -0.2290(9) -0.1472(7) 0.066(5) Uani 0.50 1 d PDU B -1
C44 C 0.7511(12) -0.1694(10) -0.1802(6) 0.066(5) Uani 0.50 1 d PDU B -1
C45 C 0.6893(10) -0.1271(15) -0.1127(7) 0.068(5) Uani 0.50 1 d PDU B -1
C46 C 0.5431(12) 0.0005(18) -0.0466(12) 0.150(8) Uani 0.50 1 d PDU B -1
C47 C 0.5827(11) -0.0776(15) -0.1041(8) 0.076(5) Uani 0.50 1 d PDU B -1
C48 C 0.5051(12) -0.0608(15) -0.1527(9) 0.065(4) Uani 0.50 1 d PDU B -1
H41 H 0.5212 -0.0844 -0.1998 0.078 Uiso 0.50 1 calc PR B -1
C49 C 0.4069(14) -0.0093(17) -0.1275(10) 0.077(6) Uani 0.50 1 d PDU B -1
C50 C 0.537(2) -0.117(2) 0.0049(15) 0.146(9) Uani 0.50 1 d PDU B -1
H59 H 0.5535 -0.1680 0.0403 0.219 Uiso 0.50 1 calc PR B -1
H60 H 0.5584 -0.1440 -0.0426 0.219 Uiso 0.50 1 calc PR B -1
H61 H 0.4620 -0.0803 0.0086 0.219 Uiso 0.50 1 calc PR B -1
C51 C 0.592(3) 0.079(2) -0.0374(19) 0.144(10) Uani 0.50 1 d PDU B -1
H62 H 0.5699 0.1273 -0.0746 0.216 Uiso 0.50 1 calc PR B -1
H63 H 0.6678 0.0485 -0.0413 0.216 Uiso 0.50 1 calc PR B -1
H64 H 0.5683 0.1084 0.0092 0.216 Uiso 0.50 1 calc PR B -1
C52 C 0.7243(12) -0.0091(14) 0.1919(9) 0.049(5) Uani 0.50 1 d PDU B -1
C53 C 0.3087(14) 0.0260(13) -0.1638(10) 0.066(5) Uani 0.50 1 d PDU B -1
C54 C 0.999(2) -0.164(3) 0.225(3) 0.22(2) Uani 0.50 1 d PDU C -1
H48 H 0.9919 -0.1875 0.2742 0.259 Uiso 0.50 1 calc PR C -1
H49 H 1.0543 -0.1380 0.2230 0.259 Uiso 0.50 1 calc PR C -1
C55 C 1.034(3) -0.247(3) 0.178(3) 0.20(2) Uani 0.50 1 d PDU C -1
H50 H 0.9893 -0.2223 0.1383 0.240 Uiso 0.50 1 calc PR C -1
H51 H 1.0037 -0.2901 0.2045 0.240 Uiso 0.50 1 calc PR C -1
C56 C 1.128(4) -0.317(3) 0.141(4) 0.24(3) Uani 0.50 1 d PDU C -1
H52 H 1.1302 -0.3069 0.0893 0.284 Uiso 0.50 1 calc PR C -1
H53 H 1.1924 -0.3162 0.1593 0.284 Uiso 0.50 1 calc PR C -1
C57 C 1.112(5) -0.406(3) 0.161(3) 0.21(2) Uani 0.50 1 d PDU C -1
H54 H 1.1025 -0.4108 0.2125 0.315 Uiso 0.50 1 calc PR C -1
H55 H 1.1725 -0.4609 0.1430 0.315 Uiso 0.50 1 calc PR C -1
H56 H 1.0500 -0.4066 0.1398 0.315 Uiso 0.50 1 calc PR C -1
F1 F 0.7354(10) 0.4331(9) 0.0645(4) 0.154(5) Uani 1 1 d DU A .
F2 F 0.8952(11) 0.3992(8) 0.0523(5) 0.190(6) Uani 1 1 d DU A .
F3 F 0.8119(14) 0.5684(6) -0.0202(3) 0.199(7) Uani 1 1 d DU . .
F4 F 0.6943(17) 0.5966(9) 0.0465(8) 0.263(11) Uani 1 1 d DU A 1
F5 F 0.9087(11) 0.6243(11) 0.0795(6) 0.222(7) Uani 1 1 d DU A .
F6 F 0.7435(11) 0.7104(7) 0.0949(5) 0.170(5) Uani 1 1 d DU A .
F7 F 0.9227(10) -0.1287(11) -0.0982(7) 0.086(4) Uani 0.50 1 d PDU B -1
F8 F 0.9150(9) -0.2434(10) -0.0315(6) 0.082(4) Uani 0.50 1 d PDU B -1
F9 F 0.8518(10) -0.3168(8) -0.1307(6) 0.071(3) Uani 0.50 1 d PDU B -1
F10 F 0.9343(9) -0.2445(10) -0.1946(6) 0.078(3) Uani 0.50 1 d PDU B -1
F11 F 0.7713(10) -0.1045(8) -0.2257(6) 0.072(3) Uani 0.50 1 d PDU B -1
F12 F 0.7072(10) -0.2237(9) -0.2123(6) 0.079(4) Uani 0.50 1 d PDU B -1
N1 N 0.9231(7) -0.1435(7) 0.5451(4) 0.070(2) Uani 1 1 d U . .
N2 N 0.6999(7) -0.0859(7) 0.5593(5) 0.068(2) Uani 1 1 d U . .
O1 O 0.8943(5) -0.0540(4) 0.4095(3) 0.0494(14) Uani 1 1 d . . .
O2 O 0.6996(5) 0.0113(4) 0.4296(3) 0.0522(14) Uani 1 1 d . . .
O3 O 0.9789(5) -0.0057(5) 0.2956(4) 0.072(2) Uani 1 1 d . . .
O4 O 0.6089(5) 0.1502(5) 0.3473(5) 0.076(2) Uani 1 1 d . . .
O5 O 0.7909(6) 0.1488(4) 0.2456(3) 0.0604(17) Uani 1 1 d . . .
O6 O 0.8098(5) 0.1641(4) 0.3587(3) 0.0511(14) Uani 1 1 d . . .
O7 O 0.7849(6) 0.8626(4) 0.3247(3) 0.0619(18) Uani 1 1 d . . .
O8 O 0.8124(5) 0.7853(4) 0.4301(3) 0.0550(15) Uani 1 1 d . . .
O9 O 0.8190(8) -0.0397(8) 0.2015(5) 0.040(2) Uani 0.50 1 d PD B -1
O10 O 0.6557(13) 0.0211(10) 0.2429(9) 0.043(4) Uani 0.50 1 d PD B -1
O11 O 0.3137(15) -0.0208(15) -0.2207(8) 0.052(5) Uani 0.50 1 d PD . -1
O12 O 0.2369(14) 0.0958(11) -0.1375(8) 0.097(6) Uani 0.50 1 d PD B -1
O13 O 0.9014(11) -0.0855(11) 0.2127(7) 0.068(3) Uani 0.50 1 d PDU C -1
S1 S 0.80640(19) 0.36495(14) 0.34865(12) 0.0531(5) Uani 1 1 d DU . .
S2 S 0.5667(4) 0.0211(4) 0.1000(3) 0.0619(13) Uani 0.50 1 d PDU B -1
S3 S 0.8087(2) 0.60159(15) 0.37585(12) 0.0582(6) Uani 1 1 d DU A .
S4 S 0.3992(6) 0.0354(4) -0.0431(3) 0.0767(17) Uani 0.50 1 d PDU B -1
Cu1 Cu 0.80647(8) -0.08351(8) 0.48445(6) 0.0520(3) Uani 1 1 d . . .
Tb1 Tb 0.78705(4) 0.01536(3) 0.31721(2) 0.0551(2) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.063(5) 0.035(4) 0.043(4) -0.002(3) -0.015(4) -0.023(4)
C2 0.063(5) 0.060(5) 0.050(5) 0.003(4) 0.005(4) -0.033(4)
C3 0.079(7) 0.073(7) 0.077(7) 0.006(5) -0.003(6) -0.039(6)
C4 0.048(5) 0.095(9) 0.128(11) 0.005(8) -0.014(6) -0.039(6)
C5 0.063(5) 0.055(5) 0.076(7) 0.002(4) -0.027(5) -0.028(4)
C6 0.064(5) 0.042(4) 0.051(5) -0.003(3) -0.021(4) -0.023(4)
C7 0.060(5) 0.059(5) 0.062(6) 0.007(4) -0.030(5) -0.017(4)
C8 0.095(8) 0.103(9) 0.048(6) 0.027(6) -0.012(6) -0.022(7)
C9 0.089(9) 0.179(14) 0.131(12) 0.105(10) -0.021(8) -0.063(9)
C10 0.142(13) 0.143(13) 0.138(13) 0.081(11) -0.052(11) -0.053(11)
C11 0.085(8) 0.128(11) 0.073(7) 0.030(7) -0.019(6) -0.058(8)
C12 0.062(6) 0.055(5) 0.090(8) -0.022(5) -0.001(5) -0.028(5)
C13 0.064(6) 0.057(6) 0.133(12) -0.006(7) -0.027(7) -0.024(5)
C14 0.050(5) 0.070(7) 0.150(13) -0.004(8) -0.029(7) -0.018(5)
C15 0.090(9) 0.066(7) 0.137(13) -0.021(8) -0.015(9) -0.026(7)
C16 0.100(9) 0.087(9) 0.105(10) -0.029(8) -0.037(8) -0.020(7)
C17 0.049(5) 0.080(7) 0.081(7) -0.020(6) 0.000(5) -0.032(5)
C18 0.086(8) 0.089(8) 0.083(8) -0.002(6) -0.027(6) -0.050(7)
C19 0.125(11) 0.057(7) 0.151(14) 0.042(8) -0.078(11) -0.030(7)
C20 0.211(10) 0.065(5) 0.060(6) 0.010(4) -0.023(7) -0.092(7)
C21 0.108(8) 0.046(5) 0.054(5) 0.007(4) -0.006(5) -0.039(5)
C22 0.115(8) 0.038(4) 0.050(5) 0.003(3) -0.018(5) -0.040(5)
C23 0.070(5) 0.031(3) 0.053(5) 0.004(3) -0.014(4) -0.021(4)
C24 0.121(8) 0.043(4) 0.050(5) 0.011(4) -0.020(5) -0.032(5)
C25 0.186(13) 0.057(6) 0.053(5) -0.005(4) -0.016(8) -0.061(8)
C26 0.271(19) 0.106(10) 0.052(6) 0.035(6) -0.048(10) -0.098(12)
C27 0.186(13) 0.065(6) 0.080(7) 0.009(5) 0.024(8) -0.083(8)
C28 0.126(9) 0.049(5) 0.047(4) -0.004(4) -0.001(5) -0.039(6)
C29 0.210(10) 0.075(6) 0.075(6) 0.003(5) -0.019(8) -0.095(7)
C30 0.149(9) 0.030(4) 0.053(5) -0.006(3) -0.001(6) -0.044(5)
C31 0.132(10) 0.042(5) 0.092(8) 0.017(5) -0.026(7) -0.046(6)
C32 0.093(7) 0.035(4) 0.052(5) -0.011(3) -0.005(5) -0.027(4)
C33 0.184(10) 0.184(15) 0.072(9) 0.011(10) -0.004(9) -0.125(10)
C34 0.160(9) 0.188(16) 0.077(9) 0.047(9) -0.050(8) -0.108(9)
C35 0.078(6) 0.040(4) 0.068(6) 0.010(4) -0.037(5) -0.030(4)
C36 0.078(6) 0.036(4) 0.056(5) 0.006(3) -0.017(4) -0.028(4)
C37 0.046(7) 0.182(18) 0.099(14) -0.066(11) -0.019(8) -0.026(11)
C38 0.060(7) 0.078(11) 0.044(7) 0.009(7) -0.018(6) -0.031(8)
C39 0.063(7) 0.056(9) 0.056(8) -0.006(7) -0.030(6) -0.022(7)
C40 0.058(8) 0.064(10) 0.043(7) 0.009(7) -0.006(6) -0.034(7)
C41 0.056(8) 0.099(13) 0.038(7) 0.015(7) -0.008(6) -0.036(9)
C42 0.053(9) 0.077(11) 0.061(10) -0.002(9) -0.001(8) -0.042(9)
C43 0.080(12) 0.086(13) 0.049(10) -0.011(9) -0.007(9) -0.048(11)
C44 0.081(12) 0.086(12) 0.048(9) -0.015(9) 0.029(9) -0.057(10)
C45 0.073(7) 0.131(14) 0.036(8) -0.007(8) -0.017(7) -0.074(8)
C46 0.103(9) 0.208(18) 0.129(16) -0.074(11) -0.057(12) -0.027(12)
C47 0.069(6) 0.140(15) 0.037(9) 0.008(8) -0.011(7) -0.060(9)
C48 0.075(8) 0.090(13) 0.037(8) 0.004(7) -0.013(6) -0.037(9)
C49 0.088(9) 0.060(11) 0.082(12) -0.025(11) -0.044(10) -0.017(10)
C50 0.103(17) 0.24(2) 0.117(19) -0.112(14) -0.013(15) -0.08(2)
C51 0.114(19) 0.20(2) 0.13(3) -0.060(16) 0.00(2) -0.06(2)
C52 0.089(16) 0.060(11) 0.018(10) 0.000(8) -0.023(10) -0.048(11)
C53 0.087(14) 0.065(12) 0.040(11) -0.004(10) -0.006(11) -0.023(11)
C54 0.068(18) 0.25(4) 0.24(5) -0.04(3) 0.01(2) 0.05(2)
C55 0.09(2) 0.11(2) 0.37(6) 0.00(3) 0.00(3) -0.006(17)
C56 0.19(4) 0.15(3) 0.33(7) -0.06(4) 0.03(4) -0.02(3)
C57 0.29(6) 0.123(19) 0.21(5) -0.05(3) -0.11(4) -0.05(3)
F1 0.274(14) 0.185(10) 0.064(5) 0.021(6) -0.039(7) -0.153(11)
F2 0.264(15) 0.144(10) 0.091(7) -0.027(6) -0.045(8) 0.018(10)
F3 0.51(2) 0.099(6) 0.038(3) 0.007(4) -0.015(7) -0.172(10)
F4 0.54(3) 0.132(11) 0.181(14) 0.049(9) -0.189(18) -0.169(16)
F5 0.350(19) 0.313(18) 0.101(8) 0.095(10) -0.040(10) -0.239(17)
F6 0.276(15) 0.091(6) 0.101(7) 0.046(5) -0.002(8) -0.027(8)
F7 0.079(8) 0.126(12) 0.066(8) -0.005(7) -0.002(6) -0.052(8)
F8 0.063(7) 0.127(11) 0.045(6) 0.007(6) -0.004(5) -0.020(7)
F9 0.086(8) 0.069(7) 0.065(7) -0.003(5) -0.011(6) -0.037(6)
F10 0.082(8) 0.092(9) 0.068(8) -0.012(6) 0.006(6) -0.043(7)
F11 0.101(9) 0.080(8) 0.054(6) 0.015(5) -0.003(6) -0.059(7)
F12 0.094(8) 0.100(9) 0.047(6) -0.021(6) -0.023(6) -0.032(7)
N1 0.077(5) 0.089(6) 0.050(5) 0.029(4) -0.017(4) -0.039(5)
N2 0.075(5) 0.074(6) 0.061(5) 0.002(4) -0.011(4) -0.034(5)
O1 0.064(3) 0.043(3) 0.050(3) 0.011(2) -0.025(3) -0.027(3)
O2 0.057(3) 0.041(3) 0.061(4) -0.004(3) -0.016(3) -0.017(3)
O3 0.068(4) 0.072(4) 0.058(4) 0.020(3) 0.002(3) -0.008(3)
O4 0.060(4) 0.042(3) 0.128(7) 0.020(4) -0.037(4) -0.017(3)
O5 0.098(5) 0.038(3) 0.061(4) 0.012(3) -0.042(4) -0.036(3)
O6 0.072(4) 0.037(3) 0.054(3) 0.008(2) -0.032(3) -0.026(3)
O7 0.110(5) 0.030(3) 0.061(4) 0.008(2) -0.019(4) -0.043(3)
O8 0.074(4) 0.047(3) 0.054(4) 0.007(3) -0.004(3) -0.033(3)
O9 0.042(6) 0.056(6) 0.027(5) -0.004(4) -0.007(4) -0.025(5)
O10 0.064(10) 0.031(6) 0.048(10) 0.005(6) 0.010(7) -0.038(6)
O11 0.070(12) 0.094(13) 0.019(9) 0.015(8) -0.018(9) -0.062(10)
O12 0.127(13) 0.068(9) 0.055(8) -0.041(7) -0.034(9) 0.019(9)
O13 0.075(9) 0.079(9) 0.055(8) -0.002(7) -0.003(7) -0.036(7)
S1 0.0790(14) 0.0352(9) 0.0562(12) 0.0075(8) -0.0218(11) -0.0310(10)
S2 0.067(3) 0.058(3) 0.060(3) -0.011(2) -0.028(2) -0.017(2)
S3 0.0942(17) 0.0357(10) 0.0533(12) 0.0046(8) -0.0126(12) -0.0330(11)
S4 0.112(4) 0.064(3) 0.054(3) -0.012(2) -0.025(3) -0.027(3)
Cu1 0.0594(6) 0.0487(6) 0.0553(6) 0.0063(4) -0.0151(5) -0.0270(5)
Tb1 0.0758(3) 0.0369(2) 0.0670(3) 0.01181(17) -0.0344(2) -0.0325(2)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.364(7) . ?
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C2 O3 1.358(8) . ?
C2 C3 1.3900 . ?
C3 C4 1.3900 . ?
C3 H3 0.9500 . ?
C4 C5 1.3900 . ?
C4 H4 0.9500 . ?
C5 C6 1.3900 . ?
C5 H5 0.9500 . ?
C6 C7 1.398(11) . ?
C7 N1 1.333(13) . ?
C7 H57 0.9500 . ?
C8 O3 1.458(12) . ?
C8 H8 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C9 C10 1.342(14) . ?
C9 N1 1.425(14) . ?
C9 H9 0.9900 . ?
C9 H9A 0.9900 . ?
C10 C11 1.413(14) . ?
C10 H10 0.9900 . ?
C10 H10A 0.9900 . ?
C11 N2 1.509(14) . ?
C11 H11 0.9900 . ?
C11 H11A 0.9900 . ?
C12 O2 1.317(8) . ?
C12 C13 1.3900 . ?
C12 C17 1.3900 . ?
C13 C14 1.3900 . ?
C13 O4 1.408(11) . ?
C14 C15 1.3900 . ?
C14 H14 0.9500 . ?
C15 C16 1.3900 . ?
C15 H15 0.9500 . ?
C16 C17 1.3900 . ?
C16 H16 0.9500 . ?
C17 C18 1.487(14) . ?
C18 N2 1.230(15) . ?
C18 H58 0.9500 . ?
C19 O4 1.460(12) . ?
C19 H19 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C20 C29 1.456(12) . ?
C20 C21 1.537(11) . ?
C20 C33 1.593(9) . ?
C20 S1 1.841(9) . ?
C21 C24 1.344(10) . ?
C21 C22 1.445(10) . ?
C22 C23 1.377(10) . ?
C22 H22 0.9500 . ?
C23 C35 1.468(11) . ?
C23 S1 1.748(8) . ?
C24 C28 1.432(10) . ?
C24 C25 1.486(11) . ?
C25 F2 1.335(9) . ?
C25 F1 1.340(9) . ?
C25 C26 1.480(12) . ?
C26 F3 1.324(8) . ?
C26 F4 1.370(10) . ?
C26 C27 1.468(13) . ?
C27 F6 1.328(8) . ?
C27 F5 1.340(9) . ?
C27 C28 1.482(11) . ?
C28 C30 1.345(10) . ?
C29 C30 1.539(11) . ?
C29 C34 1.595(9) . ?
C29 S3 1.820(10) . ?
C30 C31 1.423(10) . ?
C31 C32 1.325(11) . ?
C31 H31 0.9500 . ?
C32 C36 1.481(11) . ?
C32 S3 1.764(8) . ?
C33 H34 0.9800 . ?
C33 H35 0.9800 . ?
C33 H36 0.9800 . ?
C34 H37 0.9800 . ?
C34 H38 0.9800 . ?
C34 H39 0.9800 . ?
C35 O6 1.217(11) . ?
C35 O5 1.305(10) . ?
C36 O8 1.257(11) . ?
C36 O7 1.266(10) . ?
C37 C46 1.511(16) . ?
C37 C38 1.544(14) . ?
C37 C50 1.581(9) . ?
C37 S2 1.831(15) . ?
C38 C41 1.366(14) . ?
C38 C39 1.442(13) . ?
C39 C40 1.366(14) . ?
C39 H40 0.9500 . ?
C40 C52 1.494(15) . ?
C40 S2 1.748(13) . ?
C41 C45 1.438(13) . ?
C41 C42 1.481(14) . ?
C42 F7 1.354(9) . ?
C42 F8 1.356(9) . ?
C42 C43 1.512(14) . ?
C43 F10 1.347(9) . ?
C43 F9 1.352(9) . ?
C43 C44 1.530(14) . ?
C44 F12 1.372(9) . ?
C44 F11 1.373(9) . ?
C44 C45 1.499(13) . ?
C45 C47 1.390(14) . ?
C46 C47 1.546(15) . ?
C46 C51 1.584(9) . ?
C46 S4 1.869(16) . ?
C47 C48 1.424(14) . ?
C48 C49 1.353(15) . ?
C48 H41 0.9500 . ?
C49 C53 1.490(17) . ?
C49 S4 1.738(15) . ?
C50 H59 0.9800 . ?
C50 H60 0.9800 . ?
C50 H61 0.9800 . ?
C51 H62 0.9800 . ?
C51 H63 0.9800 . ?
C51 H64 0.9800 . ?
C52 O9 1.252(15) . ?
C52 O10 1.266(16) . ?
C53 O12 1.238(15) . ?
C53 O11 1.292(16) . ?
C54 O13 1.464(18) . ?
C54 C55 1.470(19) . ?
C54 H48 0.9900 . ?
C54 H49 0.9900 . ?
C55 C56 1.484(19) . ?
C55 H50 0.9900 . ?
C55 H51 0.9900 . ?
C56 C57 1.47(2) . ?
C56 H52 0.9900 . ?
C56 H53 0.9900 . ?
C57 H54 0.9800 . ?
C57 H55 0.9800 . ?
C57 H56 0.9800 . ?
N1 Cu1 1.981(8) . ?
N2 Cu1 1.971(9) . ?
O1 Cu1 1.940(6) . ?
O1 Tb1 2.352(5) . ?
O2 Cu1 1.979(6) . ?
O2 Tb1 2.370(7) . ?
O3 Tb1 2.567(7) . ?
O4 Tb1 2.595(7) . ?
O5 Tb1 2.400(6) . ?
O6 Tb1 2.540(5) . ?
O7 Tb1 2.316(5) 1_565 ?
O8 Cu1 2.238(6) 1_565 ?
O9 Tb1 2.320(10) . ?
O10 Tb1 2.374(19) . ?
O11 Tb1 2.376(15) 2_655 ?
O13 Tb1 2.581(14) . ?
Cu1 O8 2.238(6) 1_545 ?
Cu1 Tb1 3.4377(19) . ?
Tb1 O7 2.316(5) 1_545 ?
Tb1 O11 2.376(15) 2_655 ?

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
O1 C1 C2 117.2(4) . . ?
O1 C1 C6 122.8(4) . . ?
C2 C1 C6 120.0 . . ?
O3 C2 C1 114.6(5) . . ?
O3 C2 C3 125.4(5) . . ?
C1 C2 C3 120.0 . . ?
C2 C3 C4 120.0 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 120.0 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 C1 120.0 . . ?
C5 C6 C7 115.6(5) . . ?
C1 C6 C7 124.3(5) . . ?
N1 C7 C6 129.0(7) . . ?
N1 C7 H57 115.5 . . ?
C6 C7 H57 115.5 . . ?
O3 C8 H8 109.5 . . ?
O3 C8 H8A 109.5 . . ?
H8 C8 H8A 109.5 . . ?
O3 C8 H8B 109.5 . . ?
H8 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C10 C9 N1 118.0(14) . . ?
C10 C9 H9 107.8 . . ?
N1 C9 H9 107.8 . . ?
C10 C9 H9A 107.8 . . ?
N1 C9 H9A 107.8 . . ?
H9 C9 H9A 107.1 . . ?
C9 C10 C11 127.7(15) . . ?
C9 C10 H10 105.4 . . ?
C11 C10 H10 105.4 . . ?
C9 C10 H10A 105.4 . . ?
C11 C10 H10A 105.4 . . ?
H10 C10 H10A 106.0 . . ?
C10 C11 N2 115.3(11) . . ?
C10 C11 H11 108.4 . . ?
N2 C11 H11 108.4 . . ?
C10 C11 H11A 108.4 . . ?
N2 C11 H11A 108.4 . . ?
H11 C11 H11A 107.5 . . ?
O2 C12 C13 116.6(6) . . ?
O2 C12 C17 123.3(6) . . ?
C13 C12 C17 120.0 . . ?
C12 C13 C14 120.0 . . ?
C12 C13 O4 113.9(6) . . ?
C14 C13 O4 125.3(6) . . ?
C13 C14 C15 120.0 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C16 C15 C14 120.0 . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C17 120.0 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C16 C17 C12 120.0 . . ?
C16 C17 C18 117.9(7) . . ?
C12 C17 C18 121.7(7) . . ?
N2 C18 C17 127.0(12) . . ?
N2 C18 H58 116.5 . . ?
C17 C18 H58 116.5 . . ?
O4 C19 H19 109.5 . . ?
O4 C19 H19A 109.5 . . ?
H19 C19 H19A 109.5 . . ?
O4 C19 H19B 109.5 . . ?
H19 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C29 C20 C21 112.5(9) . . ?
C29 C20 C33 91.6(10) . . ?
C21 C20 C33 116.1(10) . . ?
C29 C20 S1 120.3(8) . . ?
C21 C20 S1 105.4(6) . . ?
C33 C20 S1 111.1(8) . . ?
C24 C21 C22 129.7(8) . . ?
C24 C21 C20 116.8(7) . . ?
C22 C21 C20 112.3(7) . . ?
C23 C22 C21 112.7(7) . . ?
C23 C22 H22 123.7 . . ?
C21 C22 H22 123.7 . . ?
C22 C23 C35 125.4(8) . . ?
C22 C23 S1 115.4(6) . . ?
C35 C23 S1 119.3(6) . . ?
C21 C24 C28 120.0(8) . . ?
C21 C24 C25 129.5(8) . . ?
C28 C24 C25 110.5(7) . . ?
F2 C25 F1 102.3(11) . . ?
F2 C25 C26 109.1(12) . . ?
F1 C25 C26 116.0(11) . . ?
F2 C25 C24 113.9(10) . . ?
F1 C25 C24 113.7(9) . . ?
C26 C25 C24 102.2(7) . . ?
F3 C26 F4 89.9(15) . . ?
F3 C26 C27 124.5(11) . . ?
F4 C26 C27 101.6(12) . . ?
F3 C26 C25 118.9(10) . . ?
F4 C26 C25 97.4(12) . . ?
C27 C26 C25 113.2(8) . . ?
F6 C27 F5 109.8(11) . . ?
F6 C27 C26 109.9(12) . . ?
F5 C27 C26 103.1(12) . . ?
F6 C27 C28 115.9(10) . . ?
F5 C27 C28 114.3(10) . . ?
C26 C27 C28 102.8(7) . . ?
C30 C28 C24 123.2(8) . . ?
C30 C28 C27 126.7(8) . . ?
C24 C28 C27 110.0(7) . . ?
C20 C29 C30 109.2(9) . . ?
C20 C29 C34 92.1(10) . . ?
C30 C29 C34 114.7(10) . . ?
C20 C29 S3 118.0(8) . . ?
C30 C29 S3 105.7(6) . . ?
C34 C29 S3 116.9(9) . . ?
C28 C30 C31 132.1(9) . . ?
C28 C30 C29 117.6(8) . . ?
C31 C30 C29 109.5(8) . . ?
C32 C31 C30 114.7(8) . . ?
C32 C31 H31 122.7 . . ?
C30 C31 H31 122.7 . . ?
C31 C32 C36 125.3(8) . . ?
C31 C32 S3 115.0(6) . . ?
C36 C32 S3 119.6(6) . . ?
C20 C33 H34 109.5 . . ?
C20 C33 H35 109.5 . . ?
H34 C33 H35 109.5 . . ?
C20 C33 H36 109.5 . . ?
H34 C33 H36 109.5 . . ?
H35 C33 H36 109.5 . . ?
C29 C34 H37 109.5 . . ?
C29 C34 H38 109.5 . . ?
H37 C34 H38 109.5 . . ?
C29 C34 H39 109.5 . . ?
H37 C34 H39 109.5 . . ?
H38 C34 H39 109.5 . . ?
O6 C35 O5 122.4(8) . . ?
O6 C35 C23 122.3(8) . . ?
O5 C35 C23 115.3(8) . . ?
O8 C36 O7 127.2(8) . . ?
O8 C36 C32 119.5(7) . . ?
O7 C36 C32 113.2(8) . . ?
C46 C37 C38 107.8(13) . . ?
C46 C37 C50 81.2(16) . . ?
C38 C37 C50 125.1(18) . . ?
C46 C37 S2 117.6(14) . . ?
C38 C37 S2 103.2(9) . . ?
C50 C37 S2 120.5(14) . . ?
C41 C38 C39 128.5(14) . . ?
C41 C38 C37 113.4(12) . . ?
C39 C38 C37 111.4(12) . . ?
C40 C39 C38 112.6(13) . . ?
C40 C39 H40 123.7 . . ?
C38 C39 H40 123.7 . . ?
C39 C40 C52 125.8(13) . . ?
C39 C40 S2 114.3(11) . . ?
C52 C40 S2 119.9(11) . . ?
C38 C41 C45 122.0(12) . . ?
C38 C41 C42 129.2(12) . . ?
C45 C41 C42 108.6(11) . . ?
F7 C42 F8 103.8(12) . . ?
F7 C42 C41 115.0(13) . . ?
F8 C42 C41 113.4(12) . . ?
F7 C42 C43 109.3(11) . . ?
F8 C42 C43 113.5(12) . . ?
C41 C42 C43 102.1(10) . . ?
F10 C43 F9 104.7(12) . . ?
F10 C43 C42 111.4(12) . . ?
F9 C43 C42 109.8(11) . . ?
F10 C43 C44 110.9(12) . . ?
F9 C43 C44 109.5(11) . . ?
C42 C43 C44 110.3(10) . . ?
F12 C44 F11 112.6(11) . . ?
F12 C44 C45 110.9(11) . . ?
F11 C44 C45 114.1(13) . . ?
F12 C44 C43 113.1(12) . . ?
F11 C44 C43 107.9(11) . . ?
C45 C44 C43 97.3(10) . . ?
C47 C45 C41 119.8(12) . . ?
C47 C45 C44 126.6(12) . . ?
C41 C45 C44 112.6(11) . . ?
C37 C46 C47 104.1(14) . . ?
C37 C46 C51 87.2(17) . . ?
C47 C46 C51 124(2) . . ?
C37 C46 S4 117.0(15) . . ?
C47 C46 S4 103.1(10) . . ?
C51 C46 S4 120.1(18) . . ?
C45 C47 C48 130.3(14) . . ?
C45 C47 C46 116.9(13) . . ?
C48 C47 C46 109.0(14) . . ?
C49 C48 C47 115.7(15) . . ?
C49 C48 H41 122.1 . . ?
C47 C48 H41 122.1 . . ?
C48 C49 C53 130.4(15) . . ?
C48 C49 S4 113.3(12) . . ?
C53 C49 S4 115.6(12) . . ?
C37 C50 H59 109.5 . . ?
C37 C50 H60 109.5 . . ?
H59 C50 H60 109.5 . . ?
C37 C50 H61 109.5 . . ?
H59 C50 H61 109.5 . . ?
H60 C50 H61 109.5 . . ?
C46 C51 H62 109.5 . . ?
C46 C51 H63 109.5 . . ?
H62 C51 H63 109.5 . . ?
C46 C51 H64 109.5 . . ?
H62 C51 H64 109.5 . . ?
H63 C51 H64 109.5 . . ?
O9 C52 O10 121.6(17) . . ?
O9 C52 C40 116.5(14) . . ?
O10 C52 C40 121.0(16) . . ?
O12 C53 O11 130(2) . . ?
O12 C53 C49 117.0(17) . . ?
O11 C53 C49 113.2(15) . . ?
O13 C54 C55 119(3) . . ?
O13 C54 H48 107.6 . . ?
C55 C54 H48 107.5 . . ?
O13 C54 H49 107.6 . . ?
C55 C54 H49 107.6 . . ?
H48 C54 H49 107.0 . . ?
C54 C55 C56 143(4) . . ?
C54 C55 H50 101.3 . . ?
C56 C55 H50 101.3 . . ?
C54 C55 H51 101.4 . . ?
C56 C55 H51 101.4 . . ?
H50 C55 H51 104.6 . . ?
C57 C56 C55 100(3) . . ?
C57 C56 H52 111.8 . . ?
C55 C56 H52 111.8 . . ?
C57 C56 H53 111.8 . . ?
C55 C56 H53 111.8 . . ?
H52 C56 H53 109.5 . . ?
C7 N1 C9 117.1(9) . . ?
C7 N1 Cu1 122.7(6) . . ?
C9 N1 Cu1 120.2(8) . . ?
C18 N2 C11 117.3(11) . . ?
C18 N2 Cu1 124.2(9) . . ?
C11 N2 Cu1 118.6(7) . . ?
C1 O1 Cu1 128.1(4) . . ?
C1 O1 Tb1 125.8(4) . . ?
Cu1 O1 Tb1 106.1(2) . . ?
C12 O2 Cu1 123.6(5) . . ?
C12 O2 Tb1 128.5(5) . . ?
Cu1 O2 Tb1 104.1(3) . . ?
C2 O3 C8 118.9(7) . . ?
C2 O3 Tb1 119.3(5) . . ?
C8 O3 Tb1 121.8(6) . . ?
C13 O4 C19 117.7(10) . . ?
C13 O4 Tb1 117.3(5) . . ?
C19 O4 Tb1 124.6(9) . . ?
C35 O5 Tb1 94.4(5) . . ?
C35 O6 Tb1 90.1(5) . . ?
C36 O7 Tb1 144.3(6) . 1_565 ?
C36 O8 Cu1 118.1(5) . 1_565 ?
C52 O9 Tb1 92.2(9) . . ?
C52 O10 Tb1 89.4(12) . . ?
C53 O11 Tb1 139.7(16) . 2_655 ?
C54 O13 Tb1 120.5(19) . . ?
C23 S1 C20 91.8(4) . . ?
C40 S2 C37 92.0(8) . . ?
C32 S3 C29 89.8(4) . . ?
C49 S4 C46 91.5(9) . . ?
O1 Cu1 N2 168.4(3) . . ?
O1 Cu1 O2 79.9(3) . . ?
N2 Cu1 O2 90.8(3) . . ?
O1 Cu1 N1 93.0(3) . . ?
N2 Cu1 N1 94.0(4) . . ?
O2 Cu1 N1 162.4(3) . . ?
O1 Cu1 O8 93.1(2) . 1_545 ?
N2 Cu1 O8 95.1(3) . 1_545 ?
O2 Cu1 O8 98.0(2) . 1_545 ?
N1 Cu1 O8 98.5(3) . 1_545 ?
O1 Cu1 Tb1 41.10(15) . . ?
N2 Cu1 Tb1 131.6(3) . . ?
O2 Cu1 Tb1 41.98(19) . . ?
N1 Cu1 Tb1 134.0(3) . . ?
O8 Cu1 Tb1 84.77(16) 1_545 . ?
O7 Tb1 O9 74.7(3) 1_545 . ?
O7 Tb1 O1 77.1(2) 1_545 . ?
O9 Tb1 O1 124.7(3) . . ?
O7 Tb1 O2 76.2(2) 1_545 . ?
O9 Tb1 O2 145.7(3) . . ?
O1 Tb1 O2 64.4(2) . . ?
O7 Tb1 O10 76.2(4) 1_545 . ?
O9 Tb1 O10 55.8(4) . . ?
O1 Tb1 O10 151.6(3) . . ?
O2 Tb1 O10 99.7(4) . . ?
O7 Tb1 O11 80.3(5) 1_545 2_655 ?
O9 Tb1 O11 43.6(5) . 2_655 ?
O1 Tb1 O11 157.0(5) . 2_655 ?
O2 Tb1 O11 113.5(5) . 2_655 ?
O10 Tb1 O11 13.8(4) . 2_655 ?
O7 Tb1 O5 149.2(2) 1_545 . ?
O9 Tb1 O5 74.9(3) . . ?
O1 Tb1 O5 125.67(19) . . ?
O2 Tb1 O5 130.1(2) . . ?
O10 Tb1 O5 82.7(3) . . ?
O11 Tb1 O5 74.4(5) 2_655 . ?
O7 Tb1 O6 157.1(2) 1_545 . ?
O9 Tb1 O6 125.3(3) . . ?
O1 Tb1 O6 81.63(18) . . ?
O2 Tb1 O6 87.3(2) . . ?
O10 Tb1 O6 122.8(4) . . ?
O11 Tb1 O6 121.3(5) 2_655 . ?
O5 Tb1 O6 53.06(19) . . ?
O7 Tb1 O3 105.7(3) 1_545 . ?
O9 Tb1 O3 80.3(3) . . ?
O1 Tb1 O3 63.1(2) . . ?
O2 Tb1 O3 125.3(2) . . ?
O10 Tb1 O3 134.5(4) . . ?
O11 Tb1 O3 120.8(5) 2_655 . ?
O5 Tb1 O3 73.9(2) . . ?
O6 Tb1 O3 71.1(2) . . ?
O7 Tb1 O13 70.2(4) 1_545 . ?
O9 Tb1 O13 26.0(4) . . ?
O1 Tb1 O13 99.3(4) . . ?
O2 Tb1 O13 145.3(4) . . ?
O10 Tb1 O13 80.5(5) . . ?
O11 Tb1 O13 69.2(6) 2_655 . ?
O5 Tb1 O13 84.5(4) . . ?
O6 Tb1 O13 122.1(4) . . ?
O3 Tb1 O13 59.2(4) . . ?
O7 Tb1 O4 114.8(2) 1_545 . ?
O9 Tb1 O4 116.1(3) . . ?
O1 Tb1 O4 118.8(3) . . ?
O2 Tb1 O4 61.9(2) . . ?
O10 Tb1 O4 65.5(4) . . ?
O11 Tb1 O4 74.5(6) 2_655 . ?
O5 Tb1 O4 74.9(3) . . ?
O6 Tb1 O4 68.9(2) . . ?
O3 Tb1 O4 138.9(2) . . ?
O13 Tb1 O4 141.9(4) . . ?
O7 Tb1 Cu1 64.83(16) 1_545 . ?
O9 Tb1 Cu1 136.7(3) . . ?
O1 Tb1 Cu1 32.83(15) . . ?
O2 Tb1 Cu1 33.94(14) . . ?
O10 Tb1 Cu1 123.4(3) . . ?
O11 Tb1 Cu1 135.3(4) 2_655 . ?
O5 Tb1 Cu1 145.70(14) . . ?
O6 Tb1 Cu1 92.66(13) . . ?
O3 Tb1 Cu1 95.89(15) . . ?
O13 Tb1 Cu1 118.8(3) . . ?
O4 Tb1 Cu1 95.0(2) . . ?

_diffrn_measured_fraction_theta_max 0.950
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.950
_refine_diff_density_max         1.696
_refine_diff_density_min         -1.727
_refine_diff_density_rms         0.171

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.033 0.036 -0.005 1354 73 'Corresponds to 2(DMF)'
_platon_squeeze_details          
;
;