Supplementary Material (ESI) for Dalton Transactions
This journal is © The Royal Society of Chemistry 2005

data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222

_publ_contact_author_name        'Dr Ramon Costa'
_publ_contact_author_address     
;
Departament de Quimica Inorganica
Universitat de Barcelona
Facultat de Quimica
Marti i Franques, 1-11
Barcelona
E-08028
SPAIN
;

_publ_contact_author_email       RCOSTA@UB.EDU

_publ_section_title              
;
Magnetostructural Correlations in Binuclear Copper(II)
Compounds Bridged by a Ferrocenecarboxylato(-1) and an Hydroxo- or
Methoxo- Ligands.
;
loop_
_publ_author_name
'Ramon Costa'
'C.de Graaf'
'Enric Espinosa'
'Francesc Illas'
'Christopher Landee'
'Concepcion Lopez'
'Ignasi Mata'
;
E.Molins
;
'Mark Turnbull'

data_FcMe2enCH3O(1)CCDC253609
_database_code_depnum_ccdc_archive 'CCDC 253609'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H36 Cl2 Cu2 Fe N4 O11'
_chemical_formula_weight         762.36

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c

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

_cell_length_a                   15.928(7)
_cell_length_b                   7.4850(10)
_cell_length_c                   24.593(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.19(3)
_cell_angle_gamma                90.00
_cell_volume                     2931.4(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    21
_cell_measurement_theta_min      11.8
_cell_measurement_theta_max      20.7

_exptl_crystal_description       needle
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.727
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1560
_exptl_absorpt_coefficient_mu    2.169
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_correction_T_min  0.724
_exptl_absorpt_correction_T_max  0.823
_exptl_absorpt_process_details   
;
North A.C.T., Phillips D.C. & Mathews F.S. (1968) Acta. Cryst. A24, 351
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Enraf Nonius CAD4'
_diffrn_measurement_method       'omega-2 theta'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7554
_diffrn_reflns_av_R_equivalents  0.1682
_diffrn_reflns_av_sigmaI/netI    0.1573
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_theta_min         2.56
_diffrn_reflns_theta_max         28.45
_reflns_number_total             7382
_reflns_number_gt                3245
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_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.
;

_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^)+(0.2000P)^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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7382
_refine_ls_number_parameters     366
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.2567
_refine_ls_R_factor_gt           0.1060
_refine_ls_wR_factor_ref         0.3308
_refine_ls_wR_factor_gt          0.2786
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.004
_refine_ls_shift/su_max          0.007
_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
Cu1 Cu 0.16323(7) 0.55624(17) 0.13032(5) 0.0440(4) Uani 1 1 d . . .
Cu2 Cu 0.21794(7) 0.78596(16) 0.02535(5) 0.0421(4) Uani 1 1 d . . .
Fe1 Fe 0.51028(9) 0.63312(18) 0.14542(5) 0.0399(4) Uani 1 1 d . . .
Cl1 Cl 0.1881(2) 0.9310(6) 0.38093(18) 0.0843(11) Uani 1 1 d . . .
Cl2 Cl 0.0929(2) 0.0486(4) 0.12426(17) 0.0793(11) Uani 1 1 d . . .
O1 O 0.1494(4) 0.5986(10) 0.0541(3) 0.0505(18) Uani 1 1 d . . .
O2 O 0.3193(5) 0.6861(11) 0.0555(3) 0.060(2) Uani 1 1 d . . .
O3 O 0.2818(4) 0.5095(12) 0.1239(3) 0.057(2) Uani 1 1 d . . .
O4 O 0.2278(8) 0.9322(18) 0.4348(5) 0.119(5) Uani 1 1 d . . .
O5 O 0.1130(7) 0.8424(19) 0.3791(7) 0.137(5) Uani 1 1 d . . .
O6 O 0.1811(13) 1.083(3) 0.3611(8) 0.193(9) Uani 1 1 d . . .
O7 O 0.2459(11) 0.843(4) 0.3516(9) 0.255(14) Uani 1 1 d . . .
O8 O 0.1665(6) -0.0619(12) 0.1210(4) 0.075(3) Uani 1 1 d . . .
O9 O 0.0327(8) -0.015(2) 0.0836(7) 0.143(6) Uani 1 1 d . . .
O10 O 0.0604(10) 0.0394(19) 0.1758(6) 0.141(6) Uani 1 1 d . . .
O11 O 0.1146(12) 0.2240(15) 0.1114(8) 0.166(7) Uani 1 1 d . . .
N11 N 0.1796(6) 0.5404(19) 0.2140(4) 0.076(3) Uani 1 1 d D . .
N12 N 0.0418(5) 0.5804(13) 0.1463(4) 0.057(2) Uani 1 1 d D . .
H12A H 0.0236 0.6896 0.1362 0.069 Uiso 1 1 calc R . .
H12B H 0.0121 0.4986 0.1272 0.069 Uiso 1 1 calc R . .
N21 N 0.2888(6) 1.0044(12) 0.0051(4) 0.053(2) Uani 1 1 d . . .
N22 N 0.1271(6) 0.9015(14) -0.0187(5) 0.069(3) Uani 1 1 d . . .
H22A H 0.1074 0.8238 -0.0438 0.083 Uiso 1 1 calc R . .
H22B H 0.0844 0.9306 0.0031 0.083 Uiso 1 1 calc R . .
C1 C 0.4243(6) 0.5093(11) 0.0969(4) 0.038(2) Uani 1 1 d . . .
C2 C 0.4545(7) 0.3857(13) 0.1379(5) 0.050(3) Uani 1 1 d . . .
H2 H 0.4236 0.3256 0.1638 0.060 Uiso 1 1 calc R . .
C3 C 0.5422(7) 0.3768(14) 0.1297(5) 0.048(2) Uani 1 1 d . . .
H3 H 0.5800 0.3098 0.1506 0.057 Uiso 1 1 calc R . .
C4 C 0.5635(6) 0.4843(16) 0.0853(5) 0.057(3) Uani 1 1 d . . .
H4 H 0.6169 0.4980 0.0712 0.068 Uiso 1 1 calc R . .
C5 C 0.4889(6) 0.5685(14) 0.0656(4) 0.042(2) Uani 1 1 d . . .
H5 H 0.4846 0.6488 0.0368 0.050 Uiso 1 1 calc R . .
C6 C 0.4562(9) 0.8399(15) 0.1871(5) 0.062(3) Uani 1 1 d . . .
H6 H 0.4004 0.8761 0.1852 0.074 Uiso 1 1 calc R . .
C7 C 0.4882(10) 0.7177(19) 0.2229(5) 0.074(4) Uani 1 1 d . . .
H7 H 0.4582 0.6552 0.2488 0.088 Uiso 1 1 calc R . .
C8 C 0.5781(9) 0.702(2) 0.2135(5) 0.078(4) Uani 1 1 d . . .
H8 H 0.6153 0.6272 0.2322 0.094 Uiso 1 1 calc R . .
C9 C 0.5982(8) 0.8168(16) 0.1721(5) 0.060(3) Uani 1 1 d . . .
H9 H 0.6518 0.8351 0.1588 0.071 Uiso 1 1 calc R . .
C10 C 0.5218(10) 0.9053(14) 0.1525(5) 0.071(4) Uani 1 1 d . . .
H10 H 0.5164 0.9862 0.1239 0.085 Uiso 1 1 calc R . .
C11 C 0.1020(9) 0.609(3) 0.2373(6) 0.124(8) Uani 1 1 d D . .
H11A H 0.0965 0.5643 0.2740 0.149 Uiso 1 1 calc R . .
H11B H 0.1046 0.7387 0.2390 0.149 Uiso 1 1 calc R . .
C12 C 0.0284(9) 0.555(3) 0.2041(5) 0.102(6) Uani 1 1 d D . .
H12A' H -0.0199 0.6242 0.2149 0.123 Uiso 1 1 calc R . .
H12B' H 0.0164 0.4300 0.2110 0.123 Uiso 1 1 calc R . .
C13 C 0.2066(12) 0.372(3) 0.2329(6) 0.131(9) Uani 1 1 d . . .
H13A H 0.2000 0.3660 0.2716 0.157 Uiso 1 1 calc R . .
H13B H 0.2647 0.3559 0.2245 0.157 Uiso 1 1 calc R . .
H13C H 0.1736 0.2806 0.2156 0.157 Uiso 1 1 calc R . .
C15 C 0.2420(15) 0.681(3) 0.2321(8) 0.137(8) Uani 1 1 d . . .
H15A H 0.2464 0.6815 0.2711 0.165 Uiso 1 1 calc R . .
H15B H 0.2235 0.7956 0.2194 0.165 Uiso 1 1 calc R . .
H15C H 0.2959 0.6540 0.2173 0.165 Uiso 1 1 calc R . .
C20 C 0.3335(5) 0.5704(12) 0.0930(4) 0.036(2) Uani 1 1 d . . .
C21 C 0.2299(11) 1.140(3) -0.0176(10) 0.133(9) Uani 1 1 d . . .
H21A H 0.2104 1.2142 0.0119 0.159 Uiso 1 1 calc R . .
H21B H 0.2598 1.2156 -0.0425 0.159 Uiso 1 1 calc R . .
C22 C 0.1575(10) 1.063(2) -0.0459(8) 0.104(6) Uani 1 1 d . . .
H22A' H 0.1726 1.0336 -0.0829 0.124 Uiso 1 1 calc R . .
H22B' H 0.1128 1.1510 -0.0477 0.124 Uiso 1 1 calc R . .
C23 C 0.3494(9) 0.954(2) -0.0366(6) 0.081(4) Uani 1 1 d . . .
H23A H 0.3981 1.0290 -0.0335 0.097 Uiso 1 1 calc R . .
H23B H 0.3239 0.9681 -0.0721 0.097 Uiso 1 1 calc R . .
H23C H 0.3657 0.8314 -0.0315 0.097 Uiso 1 1 calc R . .
C25 C 0.3340(10) 1.091(2) 0.0505(7) 0.093(5) Uani 1 1 d . . .
H25A H 0.3898 1.1205 0.0397 0.111 Uiso 1 1 calc R . .
H25B H 0.3368 1.0104 0.0809 0.111 Uiso 1 1 calc R . .
H25C H 0.3049 1.1974 0.0607 0.111 Uiso 1 1 calc R . .
C26 C 0.0827(13) 0.542(3) 0.0270(8) 0.126(7) Uani 1 1 d . . .
H26A H 0.0659 0.4281 0.0408 0.151 Uiso 1 1 calc R . .
H26B H 0.0955 0.5312 -0.0109 0.151 Uiso 1 1 calc R . .
H26C H 0.0377 0.6263 0.0311 0.151 Uiso 1 1 calc R . .

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
Cu1 0.0376(6) 0.0435(7) 0.0513(8) 0.0051(6) 0.0108(5) 0.0024(5)
Cu2 0.0379(6) 0.0379(7) 0.0506(7) 0.0100(5) 0.0009(5) 0.0000(5)
Fe1 0.0469(8) 0.0331(7) 0.0396(7) -0.0005(6) -0.0028(6) -0.0057(6)
Cl1 0.068(2) 0.091(3) 0.094(3) -0.022(2) -0.0060(19) -0.006(2)
Cl2 0.088(2) 0.0406(16) 0.111(3) -0.0067(17) 0.039(2) 0.0048(16)
O1 0.048(4) 0.051(4) 0.053(4) 0.004(3) 0.000(3) -0.019(3)
O2 0.044(4) 0.060(5) 0.076(5) 0.037(4) -0.007(4) -0.001(4)
O3 0.042(4) 0.078(5) 0.051(4) 0.015(4) 0.012(3) 0.000(4)
O4 0.113(9) 0.141(11) 0.101(8) 0.003(8) -0.027(7) -0.073(8)
O5 0.081(8) 0.114(10) 0.213(15) 0.025(10) -0.066(9) -0.009(7)
O6 0.185(18) 0.19(2) 0.204(19) 0.104(16) -0.059(14) -0.039(15)
O7 0.119(14) 0.43(4) 0.21(2) -0.16(2) -0.016(13) 0.028(19)
O8 0.074(6) 0.058(5) 0.094(7) -0.022(5) 0.016(5) 0.004(4)
O9 0.075(8) 0.144(12) 0.209(16) -0.050(11) -0.032(9) 0.028(8)
O10 0.171(13) 0.109(10) 0.146(11) -0.013(8) 0.110(10) 0.023(9)
O11 0.220(17) 0.045(6) 0.236(18) 0.023(9) 0.095(14) 0.023(9)
N11 0.061(6) 0.116(10) 0.052(6) 0.013(7) 0.015(5) -0.001(7)
N12 0.039(5) 0.054(6) 0.078(7) 0.000(5) 0.008(4) 0.012(4)
N21 0.048(5) 0.043(5) 0.068(6) 0.004(4) 0.007(4) -0.012(4)
N22 0.056(6) 0.062(7) 0.089(8) 0.015(6) -0.019(5) 0.000(5)
C1 0.050(5) 0.019(4) 0.046(5) -0.008(4) -0.004(4) -0.004(4)
C2 0.062(6) 0.021(5) 0.066(7) 0.006(4) -0.014(5) -0.003(4)
C3 0.046(5) 0.036(5) 0.061(6) -0.009(5) -0.006(5) 0.002(4)
C4 0.032(5) 0.062(7) 0.076(8) -0.027(6) 0.000(5) 0.015(5)
C5 0.043(5) 0.048(6) 0.035(5) -0.002(4) 0.009(4) 0.006(4)
C6 0.089(9) 0.036(6) 0.059(7) -0.022(5) 0.008(6) -0.010(6)
C7 0.113(12) 0.074(9) 0.033(6) -0.016(6) -0.008(6) -0.021(8)
C8 0.090(10) 0.092(10) 0.051(7) 0.007(7) -0.029(7) -0.037(9)
C9 0.067(7) 0.059(7) 0.052(6) -0.004(6) -0.013(5) -0.034(6)
C10 0.135(13) 0.026(5) 0.051(7) 0.003(5) -0.009(7) -0.020(6)
C11 0.117(15) 0.19(2) 0.066(10) 0.021(12) 0.042(10) 0.055(15)
C12 0.071(9) 0.167(19) 0.071(10) -0.034(11) 0.033(8) -0.012(11)
C13 0.098(13) 0.23(3) 0.060(9) 0.056(13) -0.009(8) 0.020(15)
C15 0.17(2) 0.148(19) 0.090(13) -0.054(13) -0.014(13) -0.042(17)
C20 0.034(4) 0.036(5) 0.037(5) -0.001(4) 0.003(4) 0.004(4)
C21 0.076(11) 0.112(14) 0.21(2) 0.103(16) -0.018(12) 0.004(10)
C22 0.074(10) 0.077(10) 0.158(16) 0.073(11) -0.033(10) -0.020(8)
C23 0.081(10) 0.083(10) 0.080(10) 0.028(8) 0.022(8) -0.014(8)
C25 0.092(11) 0.068(9) 0.117(13) 0.025(9) 0.000(10) -0.016(8)
C26 0.134(17) 0.120(17) 0.123(16) 0.025(13) 0.006(13) -0.043(14)

_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
Cu1 O1 1.910(7) . ?
Cu1 O3 1.931(7) . ?
Cu1 N12 1.990(9) . ?
Cu1 N11 2.073(11) . ?
Cu2 O2 1.914(7) . ?
Cu2 O1 1.921(7) . ?
Cu2 N22 1.987(10) . ?
Cu2 N21 2.054(9) . ?
Fe1 C1 2.023(9) . ?
Fe1 C3 2.024(10) . ?
Fe1 C8 2.039(11) . ?
Fe1 C5 2.044(9) . ?
Fe1 C7 2.045(12) . ?
Fe1 C4 2.050(10) . ?
Fe1 C10 2.053(11) . ?
Fe1 C6 2.056(11) . ?
Fe1 C2 2.061(10) . ?
Fe1 C9 2.061(10) . ?
Cl1 O6 1.244(18) . ?
Cl1 O7 1.353(19) . ?
Cl1 O5 1.368(12) . ?
Cl1 O4 1.456(11) . ?
Cl2 O10 1.380(12) . ?
Cl2 O11 1.396(12) . ?
Cl2 O8 1.439(9) . ?
Cl2 O9 1.452(14) . ?
O1 C26 1.31(2) . ?
O2 C20 1.282(11) . ?
O3 C20 1.221(11) . ?
N11 C13 1.40(2) . ?
N11 C11 1.467(14) . ?
N11 C15 1.51(2) . ?
N12 C12 1.455(13) . ?
N21 C25 1.466(18) . ?
N21 C23 1.471(16) . ?
N21 C21 1.481(17) . ?
N22 C22 1.470(16) . ?
C1 C5 1.372(13) . ?
C1 C2 1.443(14) . ?
C1 C20 1.517(13) . ?
C2 C3 1.416(15) . ?
C3 C4 1.403(17) . ?
C4 C5 1.422(14) . ?
C6 C7 1.361(19) . ?
C6 C10 1.447(18) . ?
C7 C8 1.46(2) . ?
C8 C9 1.375(17) . ?
C9 C10 1.459(19) . ?
C11 C12 1.471(15) . ?
C21 C22 1.45(2) . ?

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 Cu1 O3 92.5(3) . . ?
O1 Cu1 N12 94.9(4) . . ?
O3 Cu1 N12 171.6(4) . . ?
O1 Cu1 N11 173.7(4) . . ?
O3 Cu1 N11 88.1(4) . . ?
N12 Cu1 N11 85.0(4) . . ?
O2 Cu2 O1 93.1(3) . . ?
O2 Cu2 N22 168.4(4) . . ?
O1 Cu2 N22 96.0(4) . . ?
O2 Cu2 N21 86.6(3) . . ?
O1 Cu2 N21 171.8(4) . . ?
N22 Cu2 N21 85.4(4) . . ?
C1 Fe1 C3 67.8(4) . . ?
C1 Fe1 C8 160.2(5) . . ?
C3 Fe1 C8 105.4(6) . . ?
C1 Fe1 C5 39.4(4) . . ?
C3 Fe1 C5 68.2(4) . . ?
C8 Fe1 C5 157.4(5) . . ?
C1 Fe1 C7 124.3(5) . . ?
C3 Fe1 C7 121.4(5) . . ?
C8 Fe1 C7 41.9(6) . . ?
C5 Fe1 C7 160.0(5) . . ?
C1 Fe1 C4 67.1(4) . . ?
C3 Fe1 C4 40.3(5) . . ?
C8 Fe1 C4 120.7(6) . . ?
C5 Fe1 C4 40.6(4) . . ?
C7 Fe1 C4 157.3(6) . . ?
C1 Fe1 C10 124.3(5) . . ?
C3 Fe1 C10 159.2(6) . . ?
C8 Fe1 C10 68.6(6) . . ?
C5 Fe1 C10 109.2(5) . . ?
C7 Fe1 C10 68.3(5) . . ?
C4 Fe1 C10 124.3(6) . . ?
C1 Fe1 C6 110.7(5) . . ?
C3 Fe1 C6 156.7(5) . . ?
C8 Fe1 C6 67.7(6) . . ?
C5 Fe1 C6 126.5(5) . . ?
C7 Fe1 C6 38.8(5) . . ?
C4 Fe1 C6 162.4(5) . . ?
C10 Fe1 C6 41.2(5) . . ?
C1 Fe1 C2 41.4(4) . . ?
C3 Fe1 C2 40.6(4) . . ?
C8 Fe1 C2 121.4(5) . . ?
C5 Fe1 C2 68.8(4) . . ?
C7 Fe1 C2 106.3(5) . . ?
C4 Fe1 C2 68.3(5) . . ?
C10 Fe1 C2 159.6(6) . . ?
C6 Fe1 C2 122.5(5) . . ?
C1 Fe1 C9 160.3(4) . . ?
C3 Fe1 C9 121.4(5) . . ?
C8 Fe1 C9 39.2(5) . . ?
C5 Fe1 C9 124.2(4) . . ?
C7 Fe1 C9 68.0(5) . . ?
C4 Fe1 C9 107.7(5) . . ?
C10 Fe1 C9 41.5(5) . . ?
C6 Fe1 C9 68.1(5) . . ?
C2 Fe1 C9 156.5(5) . . ?
O6 Cl1 O7 107.1(18) . . ?
O6 Cl1 O5 111.1(11) . . ?
O7 Cl1 O5 110.5(13) . . ?
O6 Cl1 O4 112.7(12) . . ?
O7 Cl1 O4 101.6(12) . . ?
O5 Cl1 O4 113.3(8) . . ?
O10 Cl2 O11 110.8(9) . . ?
O10 Cl2 O8 110.1(8) . . ?
O11 Cl2 O8 108.8(8) . . ?
O10 Cl2 O9 111.2(11) . . ?
O11 Cl2 O9 108.5(12) . . ?
O8 Cl2 O9 107.4(7) . . ?
C26 O1 Cu1 121.4(10) . . ?
C26 O1 Cu2 120.5(10) . . ?
Cu1 O1 Cu2 115.3(4) . . ?
C20 O2 Cu2 132.7(6) . . ?
C20 O3 Cu1 131.1(7) . . ?
C13 N11 C11 116.2(13) . . ?
C13 N11 C15 109.3(15) . . ?
C11 N11 C15 101.3(15) . . ?
C13 N11 Cu1 114.2(11) . . ?
C11 N11 Cu1 106.1(8) . . ?
C15 N11 Cu1 108.8(10) . . ?
C12 N12 Cu1 110.1(8) . . ?
C25 N21 C23 109.0(11) . . ?
C25 N21 C21 106.4(13) . . ?
C23 N21 C21 109.5(13) . . ?
C25 N21 Cu2 115.4(8) . . ?
C23 N21 Cu2 109.6(8) . . ?
C21 N21 Cu2 106.7(8) . . ?
C22 N22 Cu2 111.3(8) . . ?
C5 C1 C2 110.8(9) . . ?
C5 C1 C20 126.3(9) . . ?
C2 C1 C20 122.8(9) . . ?
C5 C1 Fe1 71.1(6) . . ?
C2 C1 Fe1 70.7(6) . . ?
C20 C1 Fe1 122.1(6) . . ?
C3 C2 C1 104.3(10) . . ?
C3 C2 Fe1 68.3(6) . . ?
C1 C2 Fe1 67.9(5) . . ?
C4 C3 C2 109.8(9) . . ?
C4 C3 Fe1 70.8(6) . . ?
C2 C3 Fe1 71.1(6) . . ?
C3 C4 C5 107.8(9) . . ?
C3 C4 Fe1 68.9(6) . . ?
C5 C4 Fe1 69.5(5) . . ?
C1 C5 C4 107.3(10) . . ?
C1 C5 Fe1 69.5(5) . . ?
C4 C5 Fe1 69.9(6) . . ?
C7 C6 C10 110.0(13) . . ?
C7 C6 Fe1 70.2(7) . . ?
C10 C6 Fe1 69.3(6) . . ?
C6 C7 C8 107.9(12) . . ?
C6 C7 Fe1 71.0(7) . . ?
C8 C7 Fe1 68.9(7) . . ?
C9 C8 C7 108.2(13) . . ?
C9 C8 Fe1 71.3(6) . . ?
C7 C8 Fe1 69.3(6) . . ?
C8 C9 C10 108.8(12) . . ?
C8 C9 Fe1 69.6(7) . . ?
C10 C9 Fe1 68.9(6) . . ?
C6 C10 C9 105.0(11) . . ?
C6 C10 Fe1 69.5(6) . . ?
C9 C10 Fe1 69.5(6) . . ?
C12 C11 N11 110.8(13) . . ?
C11 C12 N12 112.0(11) . . ?
O3 C20 O2 126.1(9) . . ?
O3 C20 C1 120.1(9) . . ?
O2 C20 C1 113.8(8) . . ?
C22 C21 N21 113.7(15) . . ?
C21 C22 N22 111.8(13) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        28.45
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.103
_refine_diff_density_min         -1.087
_refine_diff_density_rms         0.260

#===END

data_data_FcMe4enOH(2)CCDC253610
_database_code_depnum_ccdc_archive 'CCDC 253610'

_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.1
_audit_conform_dict_location     ftp://ftp.iucr.org/cifdics/cif_core.dic

#----------------------------------------------------------------------------#
# CHEMICAL INFORMATION #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
?
;
_chemical_formula_sum            'C23 H42 Cl2 Cu2 Fe N4 O11'
_chemical_formula_weight         804.44

#----------------------------------------------------------------------------#
# UNIT CELL INFORMATION #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'

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

_cell_length_a                   9.2410(10)
_cell_length_b                   16.7430(10)
_cell_length_c                   21.3060(10)
_cell_angle_alpha                90.000(10)
_cell_angle_beta                 90.000(10)
_cell_angle_gamma                90.000(10)
_cell_volume                     3296.5(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    22
_cell_measurement_theta_min      8.7
_cell_measurement_theta_max      11.4

#----------------------------------------------------------------------------#
# CRYSTAL INFORMATION #
#----------------------------------------------------------------------------#

_exptl_crystal_description       needle
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1656
_exptl_special_details           
;
?
;

#----------------------------------------------------------------------------#
# ABSORPTION CORRECTION #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.933
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_correction_T_min  0.8720
_exptl_absorpt_correction_T_max  0.9911
_exptl_absorpt_process_details   
;
North A.C.T., Phillips D.C. & Mathews F.S. (1968) Acta. Cryst. A24, 351
;

#----------------------------------------------------------------------------#
# DATA COLLECTION #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Enraf Nonius CAD4'
_diffrn_measurement_method       'omega-2 theta'
_diffrn_reflns_number            4652
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_av_unetI/netI     0.296
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.27
_diffrn_reflns_theta_max         28.44
_diffrn_reflns_theta_full        28.44
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_reflns_number_total             4652
_reflns_number_gt                1951
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
# COMPUTER PROGRAMS USED #
#----------------------------------------------------------------------------#

_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'

#----------------------------------------------------------------------------#
# REFINEMENT INFORMATION #
#----------------------------------------------------------------------------#

_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.
;
_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^)+(0.0373P)^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    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         4652
_refine_ls_number_parameters     392
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.2701
_refine_ls_R_factor_gt           0.048
_refine_ls_wR_factor_ref         0.1052
_refine_ls_wR_factor_gt          0.0873
_refine_ls_goodness_of_fit_ref   0.899
_refine_ls_restrained_S_all      0.914
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.07(3)
_refine_diff_density_max         0.535
_refine_diff_density_min         -1.075
_refine_diff_density_rms         0.113

#----------------------------------------------------------------------------#
# ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
Cu1 Cu 0.95418(10) 0.47569(6) 0.18130(4) 0.0373(3) Uani 1 1 d . . .
Cu2 Cu 0.70753(11) 0.56454(6) 0.08857(4) 0.0334(3) Uani 1 1 d . . .
Fe1 Fe 1.01544(13) 0.35472(8) -0.06118(5) 0.0432(4) Uani 1 1 d . . .
Cl1 Cl 0.6223(3) 0.3650(2) 0.25135(15) 0.0741(9) Uani 1 1 d . . .
Cl2 Cl 1.0695(2) 0.63943(15) 0.07636(12) 0.0547(6) Uani 1 1 d . . .
N11 N 1.1376(8) 0.4115(4) 0.2003(3) 0.045(2) Uani 1 1 d . . .
N12 N 0.9938(8) 0.5342(5) 0.2655(3) 0.052(2) Uani 1 1 d . . .
N21 N 0.6076(8) 0.5939(4) 0.0077(3) 0.050(2) Uani 1 1 d DU . .
N22 N 0.5998(8) 0.6606(5) 0.1256(3) 0.054(2) Uani 1 1 d DU . .
O1 O 0.7793(6) 0.5340(3) 0.1689(2) 0.0386(14) Uani 1 1 d D . .
H1 H 0.713(8) 0.500(5) 0.191(4) 0.102(6) Uiso 1 1 d D . .
O2 O 0.7643(6) 0.4666(3) 0.0470(2) 0.0494(16) Uani 1 1 d . . .
O3 O 0.9348(7) 0.4072(3) 0.1080(2) 0.0438(15) Uani 1 1 d . . .
O11 O 0.5680(8) 0.4395(5) 0.2314(4) 0.103(3) Uani 1 1 d . . .
O12 O 0.5468(14) 0.3042(6) 0.2224(4) 0.141(4) Uani 1 1 d . . .
O13 O 0.5923(11) 0.3580(6) 0.3156(4) 0.135(4) Uani 1 1 d . . .
O14 O 0.7714(10) 0.3624(7) 0.2416(5) 0.150(4) Uani 1 1 d . . .
O21 O 1.1005(8) 0.5693(4) 0.1120(4) 0.090(3) Uani 1 1 d . . .
O22 O 0.9203(6) 0.6392(5) 0.0609(3) 0.082(2) Uani 1 1 d . . .
O23 O 1.1508(8) 0.6410(5) 0.0210(4) 0.104(3) Uani 1 1 d . . .
O24 O 1.1004(12) 0.7077(5) 0.1111(4) 0.131(4) Uani 1 1 d . . .
C1 C 0.8738(8) 0.3496(5) 0.0116(4) 0.036(2) Uani 1 1 d . . .
C2 C 0.9740(10) 0.2840(5) 0.0152(4) 0.048(2) Uani 1 1 d . . .
H2 H 1.0409 0.273 0.0498 0.102(6) Uiso 1 1 calc R . .
C3 C 0.9599(12) 0.2385(6) -0.0410(4) 0.060(3) Uani 1 1 d . . .
H3 H 1.0153 0.1906 -0.0521 0.102(6) Uiso 1 1 calc R . .
C4 C 0.8510(11) 0.2773(5) -0.0794(5) 0.061(3) Uani 1 1 d . . .
H4 H 0.8202 0.2598 -0.1212 0.102(6) Uiso 1 1 calc R . .
C5 C 0.7969(10) 0.3457(5) -0.0467(4) 0.045(2) Uani 1 1 d . . .
H5 H 0.7224 0.3829 -0.0615 0.102(6) Uiso 1 1 calc R . .
C6 C 1.1285(15) 0.4591(8) -0.0588(6) 0.078(4) Uani 1 1 d . . .
H6 H 1.1183 0.5026 -0.0283 0.102(6) Uiso 1 1 calc R . .
C7 C 1.2208(13) 0.3925(10) -0.0546(6) 0.084(4) Uani 1 1 d . . .
H7 H 1.2867 0.3811 -0.0197 0.102(6) Uiso 1 1 calc R . .
C8 C 1.2054(14) 0.3475(7) -0.1061(7) 0.085(4) Uani 1 1 d . . .
H8 H 1.2585 0.2983 -0.1154 0.102(6) Uiso 1 1 calc R . .
C9 C 1.1093(15) 0.3831(10) -0.1438(5) 0.090(4) Uani 1 1 d . . .
H9 H 1.0788 0.3632 -0.185 0.102(6) Uiso 1 1 calc R . .
C10 C 1.0569(12) 0.4510(8) -0.1149(7) 0.080(4) Uani 1 1 d . . .
H10 H 0.985 0.488 -0.1321 0.102(6) Uiso 1 1 calc R . .
C11 C 1.2095(10) 0.4517(7) 0.2552(4) 0.069(3) Uani 1 1 d . . .
H11A H 1.2706 0.4136 0.277 0.102(6) Uiso 1 1 calc R . .
H11B H 1.2701 0.4951 0.2404 0.102(6) Uiso 1 1 calc R . .
C12 C 1.0997(10) 0.4827(6) 0.2981(4) 0.067(3) Uani 1 1 d . . .
H12A H 1.1466 0.5132 0.3311 0.102(6) Uiso 1 1 calc R . .
H12B H 1.0492 0.4384 0.3176 0.102(6) Uiso 1 1 calc R . .
C13 C 1.0975(11) 0.3282(6) 0.2135(5) 0.071(3) Uani 1 1 d . . .
H13A H 1.0282 0.3269 0.247 0.102(6) Uiso 1 1 calc R . .
H13B H 1.1822 0.2987 0.2255 0.102(6) Uiso 1 1 calc R . .
H13C H 1.0559 0.3047 0.1766 0.102(6) Uiso 1 1 calc R . .
C14 C 0.8630(12) 0.5402(8) 0.3058(4) 0.111(5) Uani 1 1 d . . .
H14A H 0.8253 0.4877 0.3136 0.102(6) Uiso 1 1 calc R . .
H14B H 0.791 0.5718 0.2849 0.102(6) Uiso 1 1 calc R . .
H14C H 0.8883 0.5649 0.345 0.102(6) Uiso 1 1 calc R . .
C15 C 1.2437(9) 0.4117(5) 0.1493(4) 0.060(3) Uani 1 1 d . . .
H15A H 1.2709 0.4657 0.1398 0.102(6) Uiso 1 1 calc R . .
H15B H 1.202 0.3873 0.1127 0.102(6) Uiso 1 1 calc R . .
H15C H 1.3278 0.3821 0.1619 0.102(6) Uiso 1 1 calc R . .
C16 C 1.0498(14) 0.6143(5) 0.2545(5) 0.084(4) Uani 1 1 d . . .
H16A H 0.9778 0.6456 0.2332 0.102(6) Uiso 1 1 calc R . .
H16B H 1.1353 0.6112 0.229 0.102(6) Uiso 1 1 calc R . .
H16C H 1.0731 0.6389 0.2939 0.102(6) Uiso 1 1 calc R . .
C20 C 0.8568(9) 0.4122(5) 0.0599(4) 0.0310(19) Uani 1 1 d . . .
C21 C 0.5447(13) 0.6737(5) 0.0126(3) 0.082(3) Uani 1 1 d DU . .
H21A H 0.6146 0.7126 -0.002 0.102(6) Uiso 1 1 calc R . .
H21B H 0.4604 0.6769 -0.0144 0.102(6) Uiso 1 1 calc R . .
C22 C 0.5013(11) 0.6940(6) 0.0782(3) 0.095(3) Uani 1 1 d DU . .
H22A H 0.4043 0.6741 0.0858 0.102(6) Uiso 1 1 calc R . .
H22B H 0.4989 0.7517 0.0827 0.102(6) Uiso 1 1 calc R . .
C23 C 0.4950(9) 0.5352(6) -0.0088(4) 0.067(3) Uani 1 1 d . . .
H23A H 0.5387 0.4838 -0.015 0.102(6) Uiso 1 1 calc R . .
H23B H 0.4473 0.5516 -0.0466 0.102(6) Uiso 1 1 calc R . .
H23C H 0.4256 0.532 0.0247 0.102(6) Uiso 1 1 calc R . .
C24 C 0.4963(12) 0.6355(6) 0.1750(5) 0.101(4) Uani 1 1 d . . .
H24A H 0.4303 0.5969 0.158 0.102(6) Uiso 1 1 calc R . .
H24B H 0.4433 0.6812 0.1895 0.102(6) Uiso 1 1 calc R . .
H24C H 0.5485 0.6122 0.2094 0.102(6) Uiso 1 1 calc R . .
C25 C 0.7080(11) 0.5995(6) -0.0470(4) 0.075(3) Uani 1 1 d . . .
H25A H 0.7828 0.6376 -0.0379 0.102(6) Uiso 1 1 calc R . .
H25B H 0.6551 0.6164 -0.0834 0.102(6) Uiso 1 1 calc R . .
H25C H 0.7507 0.5482 -0.0548 0.102(6) Uiso 1 1 calc R . .
C26 C 0.6970(14) 0.7176(6) 0.1528(6) 0.113(5) Uani 1 1 d . . .
H26A H 0.7654 0.7348 0.1216 0.102(6) Uiso 1 1 calc R . .
H26B H 0.7477 0.6934 0.1872 0.102(6) Uiso 1 1 calc R . .
H26C H 0.6431 0.7628 0.1677 0.102(6) Uiso 1 1 calc R . .

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
Cu1 0.0351(6) 0.0449(6) 0.0320(5) -0.0016(5) -0.0051(5) 0.0067(6)
Cu2 0.0309(5) 0.0350(6) 0.0343(5) 0.0009(5) -0.0038(5) 0.0034(6)
Fe1 0.0443(8) 0.0468(8) 0.0387(7) -0.0042(6) 0.0035(6) -0.0074(7)
Cl1 0.0541(18) 0.076(2) 0.092(2) 0.024(2) 0.0021(16) -0.0074(18)
Cl2 0.0385(14) 0.0488(14) 0.0768(18) 0.0164(15) -0.0058(13) -0.0065(13)
N11 0.059(5) 0.046(5) 0.031(4) -0.001(4) -0.004(4) 0.013(4)
N12 0.051(5) 0.062(6) 0.043(4) -0.008(4) -0.009(4) 0.017(5)
N21 0.058(5) 0.048(4) 0.045(4) 0.004(4) -0.008(4) 0.015(4)
N22 0.048(5) 0.055(5) 0.058(5) 0.002(4) -0.010(4) 0.013(4)
O1 0.044(3) 0.041(3) 0.031(3) 0.002(3) -0.002(3) 0.003(3)
O2 0.059(4) 0.045(4) 0.044(3) -0.011(3) -0.019(3) 0.022(4)
O3 0.047(4) 0.049(4) 0.035(3) -0.001(3) -0.013(3) 0.016(3)
O11 0.054(5) 0.098(6) 0.158(8) 0.050(6) 0.009(5) -0.005(5)
O12 0.202(12) 0.088(6) 0.133(8) -0.013(6) -0.037(9) 0.014(8)
O13 0.169(9) 0.157(9) 0.080(6) 0.025(7) 0.028(7) -0.040(8)
O14 0.079(6) 0.149(9) 0.222(11) 0.087(9) 0.047(7) 0.038(8)
O21 0.067(5) 0.069(5) 0.134(7) 0.058(5) -0.009(5) -0.001(4)
O22 0.029(4) 0.104(6) 0.113(6) 0.017(5) -0.002(4) -0.014(4)
O23 0.081(6) 0.105(6) 0.125(7) 0.046(6) 0.058(5) 0.004(5)
O24 0.185(11) 0.076(6) 0.132(8) 0.008(6) -0.054(8) -0.038(7)
C1 0.035(5) 0.033(5) 0.039(5) -0.005(4) -0.009(4) -0.009(5)
C2 0.042(6) 0.040(5) 0.061(6) 0.001(5) 0.014(5) -0.002(5)
C3 0.059(7) 0.055(6) 0.066(7) -0.031(6) 0.029(6) -0.016(6)
C4 0.066(7) 0.051(6) 0.068(7) -0.036(6) 0.005(6) -0.025(6)
C5 0.037(5) 0.048(6) 0.051(5) -0.008(5) 0.007(5) -0.001(5)
C6 0.078(9) 0.076(9) 0.080(9) -0.018(8) 0.011(8) -0.040(8)
C7 0.050(7) 0.134(13) 0.069(9) 0.023(9) 0.004(7) -0.028(9)
C8 0.064(8) 0.090(9) 0.101(10) 0.008(9) 0.042(9) 0.030(8)
C9 0.087(10) 0.149(14) 0.035(6) 0.007(8) -0.001(7) -0.033(10)
C10 0.053(7) 0.076(9) 0.110(10) 0.049(8) 0.026(8) 0.003(7)
C11 0.050(6) 0.112(9) 0.044(6) -0.011(6) -0.014(5) 0.029(7)
C12 0.068(7) 0.083(8) 0.051(6) -0.025(6) -0.029(6) 0.017(7)
C13 0.059(7) 0.080(8) 0.074(8) 0.015(6) 0.008(6) 0.013(7)
C14 0.090(8) 0.211(16) 0.031(6) -0.026(8) -0.004(6) 0.029(10)
C15 0.050(6) 0.070(7) 0.059(6) -0.004(5) 0.001(5) 0.017(5)
C16 0.113(10) 0.055(7) 0.084(8) 0.003(6) -0.024(8) -0.011(8)
C20 0.030(5) 0.024(5) 0.039(5) 0.003(4) 0.000(4) -0.002(4)
C21 0.103(7) 0.072(5) 0.072(5) 0.005(5) -0.033(6) 0.039(6)
C22 0.103(7) 0.085(6) 0.097(6) -0.003(6) -0.021(6) 0.048(6)
C23 0.044(6) 0.086(8) 0.072(7) -0.008(6) -0.029(5) 0.001(6)
C24 0.086(9) 0.077(8) 0.140(11) -0.014(9) 0.058(9) 0.020(7)
C25 0.059(7) 0.103(9) 0.064(7) 0.027(6) -0.012(7) 0.006(7)
C26 0.090(9) 0.065(7) 0.183(14) -0.061(9) 0.007(11) 0.001(8)

#----------------------------------------------------------------------------#
# MOLECULAR GEOMETRY #
#----------------------------------------------------------------------------#

_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
Cu1 O1 1.907(5) . ?
Cu1 O3 1.946(5) . ?
Cu1 N11 2.047(7) . ?
Cu1 N12 2.076(7) . ?
Cu2 O1 1.905(5) . ?
Cu2 O2 1.937(5) . ?
Cu2 N21 2.016(7) . ?
Cu2 N22 2.049(7) . ?
Cu2 O22 2.403(6) . ?
Fe1 C7 2.005(11) . ?
Fe1 C8 2.003(10) . ?
Fe1 C10 2.013(9) . ?
Fe1 C9 2.019(10) . ?
Fe1 C4 2.034(9) . ?
Fe1 C6 2.036(10) . ?
Fe1 C3 2.058(10) . ?
Fe1 C5 2.048(9) . ?
Fe1 C1 2.032(8) . ?
Fe1 C2 2.049(9) . ?
Cl1 O12 1.380(10) . ?
Cl1 O14 1.394(9) . ?
Cl1 O13 1.401(8) . ?
Cl1 O11 1.409(8) . ?
Cl2 O24 1.392(8) . ?
Cl2 O23 1.398(7) . ?
Cl2 O22 1.418(6) . ?
Cl2 O21 1.426(6) . ?
N11 C15 1.463(10) . ?
N11 C13 1.471(11) . ?
N11 C11 1.504(10) . ?
N12 C16 1.456(11) . ?
N12 C12 1.477(10) . ?
N12 C14 1.486(11) . ?
N21 C23 1.473(10) . ?
N21 C21 1.461(5) . ?
N21 C25 1.492(11) . ?
N22 C26 1.434(12) . ?
N22 C24 1.482(11) . ?
N22 C22 1.470(5) . ?
O2 C20 1.278(8) . ?
O3 C20 1.256(8) . ?
C1 C5 1.433(11) . ?
C1 C2 1.439(11) . ?
C1 C20 1.476(10) . ?
C2 C3 1.425(10) . ?
C3 C4 1.451(13) . ?
C4 C5 1.430(11) . ?
C6 C10 1.372(14) . ?
C6 C7 1.407(15) . ?
C7 C8 1.339(15) . ?
C8 C9 1.337(14) . ?
C9 C10 1.381(15) . ?
C11 C12 1.462(11) . ?
C21 C22 1.493(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
O1 Cu1 O3 96.4(2) . . ?
O1 Cu1 N11 176.4(3) . . ?
O3 Cu1 N11 85.7(2) . . ?
O1 Cu1 N12 91.6(2) . . ?
O3 Cu1 N12 171.0(3) . . ?
N11 Cu1 N12 86.0(3) . . ?
O1 Cu2 O2 95.1(2) . . ?
O1 Cu2 N21 173.1(3) . . ?
O2 Cu2 N21 86.5(2) . . ?
O1 Cu2 N22 91.9(2) . . ?
O2 Cu2 N22 166.5(3) . . ?
N21 Cu2 N22 85.1(2) . . ?
O1 Cu2 O22 94.3(2) . . ?
O2 Cu2 O22 96.1(3) . . ?
N21 Cu2 O22 92.2(3) . . ?
N22 Cu2 O22 94.8(3) . . ?
C7 Fe1 C8 39.0(4) . . ?
C7 Fe1 C10 66.9(5) . . ?
C8 Fe1 C10 67.0(5) . . ?
C7 Fe1 C9 65.2(5) . . ?
C8 Fe1 C9 38.8(4) . . ?
C10 Fe1 C9 40.1(4) . . ?
C7 Fe1 C4 157.1(6) . . ?
C8 Fe1 C4 121.7(5) . . ?
C10 Fe1 C4 122.9(5) . . ?
C9 Fe1 C4 107.7(4) . . ?
C7 Fe1 C6 40.7(4) . . ?
C8 Fe1 C6 67.3(5) . . ?
C10 Fe1 C6 39.6(4) . . ?
C9 Fe1 C6 66.4(5) . . ?
C4 Fe1 C6 159.1(6) . . ?
C7 Fe1 C3 121.3(6) . . ?
C8 Fe1 C3 105.2(5) . . ?
C10 Fe1 C3 157.4(5) . . ?
C9 Fe1 C3 120.8(5) . . ?
C4 Fe1 C3 41.5(4) . . ?
C6 Fe1 C3 159.1(6) . . ?
C7 Fe1 C5 161.0(5) . . ?
C8 Fe1 C5 158.7(5) . . ?
C10 Fe1 C5 109.4(4) . . ?
C9 Fe1 C5 124.9(5) . . ?
C4 Fe1 C5 41.0(3) . . ?
C6 Fe1 C5 124.4(5) . . ?
C3 Fe1 C5 69.7(4) . . ?
C7 Fe1 C1 124.7(4) . . ?
C8 Fe1 C1 158.0(5) . . ?
C10 Fe1 C1 126.2(5) . . ?
C9 Fe1 C1 162.3(5) . . ?
C4 Fe1 C1 68.8(3) . . ?
C6 Fe1 C1 110.3(4) . . ?
C3 Fe1 C1 68.9(3) . . ?
C5 Fe1 C1 41.1(3) . . ?
C7 Fe1 C2 107.7(4) . . ?
C8 Fe1 C2 120.6(5) . . ?
C10 Fe1 C2 161.7(6) . . ?
C9 Fe1 C2 155.3(6) . . ?
C4 Fe1 C2 69.1(4) . . ?
C6 Fe1 C2 124.9(5) . . ?
C3 Fe1 C2 40.6(3) . . ?
C5 Fe1 C2 69.7(4) . . ?
C1 Fe1 C2 41.3(3) . . ?
O12 Cl1 O14 114.2(8) . . ?
O12 Cl1 O13 105.9(6) . . ?
O14 Cl1 O13 109.8(7) . . ?
O12 Cl1 O11 109.8(6) . . ?
O14 Cl1 O11 109.6(6) . . ?
O13 Cl1 O11 107.3(6) . . ?
O24 Cl2 O23 108.9(6) . . ?
O24 Cl2 O22 109.0(6) . . ?
O23 Cl2 O22 109.1(5) . . ?
O24 Cl2 O21 110.6(5) . . ?
O23 Cl2 O21 110.8(5) . . ?
O22 Cl2 O21 108.5(5) . . ?
C15 N11 C13 108.2(7) . . ?
C15 N11 C11 106.3(7) . . ?
C13 N11 C11 112.7(7) . . ?
C15 N11 Cu1 114.0(5) . . ?
C13 N11 Cu1 109.1(6) . . ?
C11 N11 Cu1 106.6(5) . . ?
C16 N12 C12 112.2(8) . . ?
C16 N12 C14 108.7(9) . . ?
C12 N12 C14 107.8(7) . . ?
C16 N12 Cu1 111.0(6) . . ?
C12 N12 Cu1 104.4(5) . . ?
C14 N12 Cu1 112.8(6) . . ?
C23 N21 C21 110.2(7) . . ?
C23 N21 C25 107.3(7) . . ?
C21 N21 C25 104.2(7) . . ?
C23 N21 Cu2 111.4(5) . . ?
C21 N21 Cu2 110.0(5) . . ?
C25 N21 Cu2 113.4(5) . . ?
C26 N22 C24 107.8(8) . . ?
C26 N22 C22 114.3(9) . . ?
C24 N22 C22 101.3(7) . . ?
C26 N22 Cu2 111.9(6) . . ?
C24 N22 Cu2 111.4(6) . . ?
C22 N22 Cu2 109.6(5) . . ?
Cu2 O1 Cu1 123.9(3) . . ?
C20 O2 Cu2 133.3(5) . . ?
C20 O3 Cu1 132.0(5) . . ?
Cl2 O22 Cu2 137.7(5) . . ?
C5 C1 C2 109.3(8) . . ?
C5 C1 C20 125.7(8) . . ?
C2 C1 C20 125.0(7) . . ?
C5 C1 Fe1 70.1(5) . . ?
C2 C1 Fe1 70.0(5) . . ?
C20 C1 Fe1 124.8(5) . . ?
C3 C2 C1 107.8(9) . . ?
C3 C2 Fe1 70.1(5) . . ?
C1 C2 Fe1 68.7(5) . . ?
C2 C3 C4 107.3(8) . . ?
C2 C3 Fe1 69.3(5) . . ?
C4 C3 Fe1 68.4(5) . . ?
C5 C4 C3 109.0(8) . . ?
C5 C4 Fe1 70.0(5) . . ?
C3 C4 Fe1 70.1(5) . . ?
C4 C5 C1 106.6(8) . . ?
C4 C5 Fe1 69.0(5) . . ?
C1 C5 Fe1 68.8(5) . . ?
C10 C6 C7 105.6(11) . . ?
C10 C6 Fe1 69.3(6) . . ?
C7 C6 Fe1 68.5(6) . . ?
C8 C7 C6 109.2(12) . . ?
C8 C7 Fe1 70.4(7) . . ?
C6 C7 Fe1 70.8(6) . . ?
C9 C8 C7 108.2(12) . . ?
C9 C8 Fe1 71.2(7) . . ?
C7 C8 Fe1 70.6(7) . . ?
C8 C9 C10 109.4(11) . . ?
C8 C9 Fe1 70.0(6) . . ?
C10 C9 Fe1 69.7(6) . . ?
C6 C10 C9 107.5(11) . . ?
C6 C10 Fe1 71.1(6) . . ?
C9 C10 Fe1 70.2(6) . . ?
C12 C11 N11 109.8(7) . . ?
C11 C12 N12 111.9(7) . . ?
O3 C20 O2 127.3(7) . . ?
O3 C20 C1 117.4(7) . . ?
O2 C20 C1 115.3(7) . . ?
C22 C21 N21 112.6(5) . . ?
C21 C22 N22 112.9(6) . . ?