Supplementary Material (ESI) for Dalton Transactions
This journal is (c) The Royal Society of Chemistry 2001 


data_petdien10compound1
_database_code_CSD            160991
_journal_coden_Cambridge      186
_publ_requested_journal       'J.Chem.Soc., Dalton Trans.'
loop_
_publ_author_name
'Costa, Ramon'
'Espinosa, Enric'
'Lopez, Concepcion'
'Molins, Elies'
'Perez, Jose'

_publ_section_title
;
Heterodimetallic copper(II) compounds containing
ferrocenecarboxylato(-1) as ligand
Data for compound 1
;

_publ_contact_author_name         'Dr. Ramon Costa'
_publ_contact_author_address
;
Departament de Quimica Inorganica
Facultat de Quimica
Universitat de Barcelona
Marti i Franques, 1-11
E-08028 Barcelona
SPAIN
;
_publ_contact_author_phone       +34 934 021 271
_publ_contact_author_fax         +34 934 907 725
_publ_contact_author_email       rcosta@qi.ub.es


_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
'C49 H62 B Cu Fe N3 O2'
_chemical_formula_weight          855.22

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'
'B'  'B'   0.0013   0.0007
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'N'  'N'   0.0061   0.0033
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'O'  'O'   0.0106   0.0060
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'Fe'  'Fe'   0.3463   0.8444
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'Cu'  'Cu'   0.3201   1.2651
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                    12.743(4)
_cell_length_b                    14.115(5)
_cell_length_c                    14.295(5)
_cell_angle_alpha                 77.92(4)
_cell_angle_beta                  68.16(3)
_cell_angle_gamma                 67.43(4)
_cell_volume                      2197.2(13)
_cell_formula_units_Z             2
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used     15
_cell_measurement_theta_min       10.18
_cell_measurement_theta_max       12.37

_exptl_crystal_description        needle
_exptl_crystal_colour             green
_exptl_crystal_size_max           0.46
_exptl_crystal_size_mid           0.11
_exptl_crystal_size_min           0.06
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.293
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              906
_exptl_absorpt_coefficient_mu     0.856
_exptl_absorpt_correction_type    ?
_exptl_absorpt_correction_T_min   ?
_exptl_absorpt_correction_T_max   ?
_exptl_absorpt_process_details    ?

_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   ?
_diffrn_measurement_method        ?
_diffrn_detector_area_resol_mean  ?
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             14016
_diffrn_reflns_av_R_equivalents   0.0606
_diffrn_reflns_av_sigmaI/netI     0.2521
_diffrn_reflns_limit_h_min        -15
_diffrn_reflns_limit_h_max        15
_diffrn_reflns_limit_k_min        -17
_diffrn_reflns_limit_k_max        0
_diffrn_reflns_limit_l_min        -17
_diffrn_reflns_limit_l_max        17
_diffrn_reflns_theta_min          2.11
_diffrn_reflns_theta_max          30.41
_reflns_number_total              10565
_reflns_number_gt                 4242
_reflns_threshold_expression      >2sigma(I)

_computing_data_collection        ?
_computing_cell_refinement        ?
_computing_data_reduction         ?
_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.
;

_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          10565
_refine_ls_number_parameters      519
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.2771
_refine_ls_R_factor_gt            0.1083
_refine_ls_wR_factor_ref          0.3478
_refine_ls_wR_factor_gt           0.2806
_refine_ls_goodness_of_fit_ref    0.981
_refine_ls_restrained_S_all       0.981
_refine_ls_shift/su_max           0.243
_refine_ls_shift/su_mean          0.005

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_symetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu -0.11214(8) 0.14875(6) 0.19574(7) 0.0393(3) Uani 1 1 d . . .
Fe1 Fe -0.05261(10) -0.23882(8) 0.39301(8) 0.0434(3) Uani 1 1 d . . .
O1 O -0.0528(5) 0.0250(4) 0.2748(4) 0.0431(12) Uani 1 1 d . . .
O2 O -0.1165(5) -0.0195(4) 0.1726(4) 0.0487(13) Uani 1 1 d . . .
N1 N 0.0551(5) 0.1462(5) 0.0957(5) 0.0405(14) Uani 1 1 d . . .
N2 N -0.1776(6) 0.2566(5) 0.0978(5) 0.0478(16) Uani 1 1 d . . .
N3 N -0.2729(6) 0.2134(5) 0.3090(5) 0.0493(16) Uani 1 1 d . . .
B1 B 0.6045(7) 0.6670(6) 0.1919(6) 0.0361(18) Uani 1 1 d . . .
C1 C -0.0637(7) -0.0439(6) 0.2360(6) 0.0407(17) Uani 1 1 d . . .
C2 C -0.0022(7) -0.1517(6) 0.2646(6) 0.0428(17) Uani 1 1 d . . .
C3 C -0.0076(8) -0.2418(6) 0.2421(6) 0.0494(19) Uani 1 1 d . . .
H3 H -0.0558 -0.2445 0.2079 0.059 Uiso 1 1 calc R . .
C4 C 0.0732(8) -0.3278(6) 0.2806(7) 0.058(2) Uani 1 1 d . . .
H4 H 0.0857 -0.3966 0.2771 0.070 Uiso 1 1 calc R . .
C5 C 0.1303(8) -0.2919(7) 0.3243(8) 0.069(3) Uani 1 1 d . . .
H5 H 0.1887 -0.3323 0.3539 0.082 Uiso 1 1 calc R . .
C6 C 0.0836(7) -0.1825(7) 0.3157(7) 0.051(2) Uani 1 1 d . . .
H6 H 0.1055 -0.1387 0.3395 0.062 Uiso 1 1 calc R . .
C7 C -0.0877(12) -0.2779(9) 0.5426(8) 0.089(4) Uani 1 1 d . . .
H7 H -0.0308 -0.3072 0.5758 0.107 Uiso 1 1 calc R . .
C8 C -0.1288(11) -0.3319(9) 0.5013(8) 0.082(3) Uani 1 1 d . . .
H8 H -0.1033 -0.4030 0.5002 0.098 Uiso 1 1 calc R . .
C9 C -0.2155(10) -0.2595(10) 0.4619(8) 0.076(3) Uani 1 1 d . . .
H9 H -0.2601 -0.2744 0.4319 0.092 Uiso 1 1 calc R . .
C10 C -0.2247(9) -0.1611(8) 0.4745(8) 0.077(3) Uani 1 1 d . . .
H10 H -0.2744 -0.0997 0.4525 0.093 Uiso 1 1 calc R . .
C11 C -0.1468(12) -0.1704(9) 0.5259(7) 0.088(4) Uani 1 1 d . . .
H11 H -0.1357 -0.1170 0.5454 0.106 Uiso 1 1 calc R . .
C12 C 0.0343(8) 0.2017(6) 0.0011(5) 0.0483(19) Uani 1 1 d . . .
H12A H 0.0293 0.1556 -0.0375 0.058 Uiso 1 1 calc R . .
H12B H 0.1011 0.2253 -0.0394 0.058 Uiso 1 1 calc R . .
C13 C -0.0799(8) 0.2920(6) 0.0242(6) 0.052(2) Uani 1 1 d . . .
H13A H -0.0703 0.3440 0.0522 0.063 Uiso 1 1 calc R . .
H13B H -0.0994 0.3222 -0.0373 0.063 Uiso 1 1 calc R . .
C14 C -0.2724(10) 0.3409(6) 0.1631(7) 0.073(3) Uani 1 1 d . . .
H14A H -0.2344 0.3769 0.1839 0.087 Uiso 1 1 calc R . .
H14B H -0.3219 0.3900 0.1248 0.087 Uiso 1 1 calc R . .
C15 C -0.3488(9) 0.2962(7) 0.2540(8) 0.076(3) Uani 1 1 d . . .
H15A H -0.3946 0.2679 0.2335 0.091 Uiso 1 1 calc R . .
H15B H -0.4050 0.3499 0.2986 0.091 Uiso 1 1 calc R . .
C16 C 0.1407(7) 0.0374(6) 0.0759(6) 0.0470(19) Uani 1 1 d . . .
H16A H 0.1503 0.0015 0.1395 0.056 Uiso 1 1 calc R . .
H16B H 0.1043 0.0025 0.0519 0.056 Uiso 1 1 calc R . .
C17 C 0.2631(8) 0.0284(8) 0.0009(8) 0.069(3) Uani 1 1 d . . .
H17A H 0.2550 0.0740 -0.0581 0.104 Uiso 1 1 calc R . .
H17B H 0.3043 -0.0411 -0.0180 0.104 Uiso 1 1 calc R . .
H17C H 0.3082 0.0466 0.0308 0.104 Uiso 1 1 calc R . .
C18 C 0.1052(8) 0.2025(7) 0.1357(6) 0.058(2) Uani 1 1 d . . .
H18A H 0.0475 0.2710 0.1497 0.070 Uiso 1 1 calc R . .
H18B H 0.1776 0.2099 0.0841 0.070 Uiso 1 1 calc R . .
C19 C 0.1344(10) 0.1501(11) 0.2300(7) 0.085(4) Uani 1 1 d . . .
H19A H 0.0720 0.1238 0.2737 0.127 Uiso 1 1 calc R . .
H19B H 0.1406 0.1986 0.2640 0.127 Uiso 1 1 calc R . .
H19C H 0.2094 0.0943 0.2126 0.127 Uiso 1 1 calc R . .
C20 C -0.2263(8) 0.2112(8) 0.0438(7) 0.061(2) Uani 1 1 d . . .
H20A H -0.2739 0.1726 0.0934 0.073 Uiso 1 1 calc R . .
H20B H -0.1593 0.1630 -0.0016 0.073 Uiso 1 1 calc R . .
C21 C -0.3022(10) 0.2876(11) -0.0160(10) 0.104(5) Uani 1 1 d . . .
H21A H -0.3349 0.3537 0.0105 0.156 Uiso 1 1 calc R . .
H21B H -0.3664 0.2653 -0.0113 0.156 Uiso 1 1 calc R . .
H21C H -0.2537 0.2925 -0.0856 0.156 Uiso 1 1 calc R . .
C22 C -0.3311(8) 0.1377(7) 0.3606(7) 0.060(2) Uani 1 1 d . . .
H22A H -0.2797 0.0846 0.3951 0.072 Uiso 1 1 calc R . .
H22B H -0.3371 0.1054 0.3101 0.072 Uiso 1 1 calc R . .
C23 C -0.4563(9) 0.1780(10) 0.4377(9) 0.093(4) Uani 1 1 d . . .
H23A H -0.4521 0.2094 0.4889 0.139 Uiso 1 1 calc R . .
H23B H -0.4858 0.1218 0.4683 0.139 Uiso 1 1 calc R . .
H23C H -0.5097 0.2279 0.4042 0.139 Uiso 1 1 calc R . .
C24 C -0.2520(12) 0.2610(10) 0.3814(9) 0.098(5) Uani 1 1 d . . .
H24A H -0.2108 0.3091 0.3429 0.118 Uiso 1 1 calc R . .
H24B H -0.3296 0.3005 0.4250 0.118 Uiso 1 1 calc R . .
C25 C -0.1829(12) 0.1909(11) 0.4459(9) 0.098(4) Uani 1 1 d . . .
H25A H -0.1616 0.1211 0.4318 0.147 Uiso 1 1 calc R . .
H25B H -0.2306 0.1995 0.5156 0.147 Uiso 1 1 calc R . .
H25C H -0.1112 0.2063 0.4323 0.147 Uiso 1 1 calc R . .
C26 C 0.6160(7) 0.6917(6) 0.0716(6) 0.0454(18) Uani 1 1 d . . .
C27 C 0.6787(8) 0.6136(7) 0.0031(6) 0.057(2) Uani 1 1 d . . .
H27 H 0.7157 0.5477 0.0279 0.068 Uiso 1 1 calc R . .
C28 C 0.6887(11) 0.6288(10) -0.0984(7) 0.076(3) Uani 1 1 d . . .
H28 H 0.7289 0.5739 -0.1392 0.091 Uiso 1 1 calc R . .
C29 C 0.6385(10) 0.7260(11) -0.1378(7) 0.077(3) Uani 1 1 d . . .
H29 H 0.6466 0.7379 -0.2063 0.092 Uiso 1 1 calc R . .
C30 C 0.5756(9) 0.8065(10) -0.0756(8) 0.076(3) Uani 1 1 d . . .
H30 H 0.5406 0.8722 -0.1023 0.091 Uiso 1 1 calc R . .
C31 C 0.5645(7) 0.7895(7) 0.0274(6) 0.051(2) Uani 1 1 d . . .
H31 H 0.5219 0.8447 0.0678 0.062 Uiso 1 1 calc R . .
C32 C 0.7349(7) 0.5961(6) 0.2071(6) 0.0413(17) Uani 1 1 d . . .
C33 C 0.8458(7) 0.5782(6) 0.1295(6) 0.0487(19) Uani 1 1 d . . .
H33 H 0.8476 0.6072 0.0644 0.058 Uiso 1 1 calc R . .
C34 C 0.9539(7) 0.5178(6) 0.1475(7) 0.055(2) Uani 1 1 d . . .
H34 H 1.0253 0.5065 0.0936 0.066 Uiso 1 1 calc R . .
C35 C 0.9577(8) 0.4752(6) 0.2409(7) 0.052(2) Uani 1 1 d . . .
H35 H 1.0300 0.4344 0.2515 0.063 Uiso 1 1 calc R . .
C36 C 0.8518(8) 0.4942(7) 0.3189(7) 0.064(2) Uani 1 1 d . . .
H36 H 0.8517 0.4675 0.3841 0.076 Uiso 1 1 calc R . .
C37 C 0.7444(8) 0.5530(8) 0.3013(6) 0.064(3) Uani 1 1 d . . .
H37 H 0.6742 0.5643 0.3564 0.077 Uiso 1 1 calc R . .
C38 C 0.5534(7) 0.7758(6) 0.2441(6) 0.0442(18) Uani 1 1 d . . .
C39 C 0.6314(9) 0.8216(6) 0.2478(6) 0.055(2) Uani 1 1 d . . .
H39 H 0.7133 0.7849 0.2284 0.066 Uiso 1 1 calc R . .
C40 C 0.5912(11) 0.9205(7) 0.2794(7) 0.072(3) Uani 1 1 d . . .
H40 H 0.6465 0.9485 0.2792 0.086 Uiso 1 1 calc R . .
C41 C 0.4708(12) 0.9763(7) 0.3107(8) 0.082(4) Uani 1 1 d . . .
H41 H 0.4434 1.0420 0.3320 0.098 Uiso 1 1 calc R . .
C42 C 0.3939(10) 0.9338(8) 0.3097(8) 0.083(3) Uani 1 1 d . . .
H42 H 0.3121 0.9702 0.3334 0.099 Uiso 1 1 calc R . .
C43 C 0.4310(9) 0.8369(8) 0.2748(8) 0.066(3) Uani 1 1 d . . .
H43 H 0.3743 0.8124 0.2718 0.079 Uiso 1 1 calc R . .
C44 C 0.5084(7) 0.6037(5) 0.2508(6) 0.0430(18) Uani 1 1 d . . .
C45 C 0.4698(7) 0.5553(6) 0.2024(8) 0.055(2) Uani 1 1 d . . .
H45 H 0.4924 0.5628 0.1322 0.066 Uiso 1 1 calc R . .
C46 C 0.3973(8) 0.4951(7) 0.2559(12) 0.080(4) Uani 1 1 d . . .
H46 H 0.3748 0.4620 0.2206 0.096 Uiso 1 1 calc R . .
C47 C 0.3589(9) 0.4843(8) 0.3602(12) 0.082(4) Uani 1 1 d . . .
H47 H 0.3114 0.4438 0.3954 0.099 Uiso 1 1 calc R . .
C48 C 0.3911(9) 0.5330(8) 0.4095(9) 0.073(3) Uani 1 1 d . . .
H48 H 0.3649 0.5269 0.4798 0.088 Uiso 1 1 calc R . .
C49 C 0.4623(8) 0.5918(7) 0.3585(7) 0.060(2) Uani 1 1 d . . .
H49 H 0.4814 0.6256 0.3958 0.071 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 0.0463(6) 0.0289(5) 0.0375(5) -0.0027(4) -0.0129(4) -0.0078(4)
Fe1 0.0506(7) 0.0373(6) 0.0383(6) 0.0007(5) -0.0173(5) -0.0096(5)
O1 0.058(3) 0.030(3) 0.038(3) -0.005(2) -0.016(2) -0.010(2)
O2 0.064(4) 0.037(3) 0.046(3) 0.005(2) -0.030(3) -0.011(3)
N1 0.043(3) 0.033(3) 0.038(3) -0.005(3) -0.009(3) -0.008(3)
N2 0.054(4) 0.030(3) 0.047(4) -0.003(3) -0.012(3) -0.006(3)
N3 0.054(4) 0.041(4) 0.037(3) -0.007(3) -0.006(3) -0.006(3)
B1 0.032(4) 0.027(4) 0.042(4) -0.006(3) -0.006(3) -0.006(3)
C1 0.041(4) 0.037(4) 0.039(4) 0.002(3) -0.011(3) -0.013(3)
C2 0.042(4) 0.039(4) 0.042(4) -0.003(3) -0.010(3) -0.012(3)
C3 0.061(5) 0.042(4) 0.041(4) -0.008(3) -0.008(4) -0.018(4)
C4 0.075(6) 0.032(4) 0.052(5) -0.009(4) -0.018(5) -0.002(4)
C5 0.055(5) 0.045(5) 0.085(7) 0.002(5) -0.026(5) 0.004(4)
C6 0.039(4) 0.050(5) 0.060(5) 0.002(4) -0.020(4) -0.010(4)
C7 0.117(10) 0.084(8) 0.050(6) 0.020(6) -0.043(6) -0.014(7)
C8 0.099(9) 0.075(7) 0.048(6) 0.010(5) 0.005(6) -0.041(7)
C9 0.062(6) 0.095(9) 0.072(7) 0.004(6) -0.011(5) -0.040(6)
C10 0.065(6) 0.063(7) 0.067(7) 0.004(5) -0.002(5) -0.007(5)
C11 0.116(10) 0.086(8) 0.042(5) -0.018(5) -0.008(6) -0.023(7)
C12 0.072(6) 0.045(5) 0.030(4) 0.006(3) -0.015(4) -0.027(4)
C13 0.066(5) 0.036(4) 0.057(5) 0.008(4) -0.031(4) -0.015(4)
C14 0.097(7) 0.031(4) 0.045(5) 0.001(4) -0.012(5) 0.013(4)
C15 0.061(6) 0.048(5) 0.072(7) 0.002(5) -0.012(5) 0.017(4)
C16 0.045(4) 0.037(4) 0.049(5) -0.007(3) -0.009(4) -0.008(3)
C17 0.044(5) 0.074(6) 0.071(6) -0.008(5) 0.003(4) -0.020(5)
C18 0.061(5) 0.060(5) 0.049(5) -0.014(4) -0.017(4) -0.011(4)
C19 0.092(8) 0.152(11) 0.037(5) 0.003(6) -0.034(5) -0.062(8)
C20 0.060(6) 0.072(6) 0.061(6) 0.005(5) -0.027(5) -0.031(5)
C21 0.075(8) 0.134(11) 0.116(10) 0.041(9) -0.061(8) -0.047(8)
C22 0.055(5) 0.062(6) 0.053(5) -0.002(4) -0.001(4) -0.028(5)
C23 0.054(6) 0.103(9) 0.081(8) -0.001(7) -0.004(5) -0.005(6)
C24 0.103(9) 0.088(9) 0.083(8) -0.053(7) 0.032(7) -0.047(8)
C25 0.098(9) 0.133(12) 0.065(7) -0.034(8) -0.018(7) -0.035(9)
C26 0.052(5) 0.038(4) 0.046(4) -0.006(3) -0.016(4) -0.014(3)
C27 0.067(6) 0.060(5) 0.047(5) -0.019(4) -0.017(4) -0.018(5)
C28 0.099(8) 0.092(8) 0.045(5) -0.021(5) -0.017(5) -0.039(7)
C29 0.074(7) 0.129(11) 0.039(5) -0.017(6) -0.016(5) -0.043(7)
C30 0.057(6) 0.111(9) 0.065(6) 0.018(6) -0.028(5) -0.038(6)
C31 0.048(5) 0.065(5) 0.033(4) 0.009(4) -0.013(4) -0.018(4)
C32 0.046(4) 0.034(4) 0.042(4) 0.000(3) -0.008(3) -0.018(3)
C33 0.044(5) 0.049(5) 0.047(5) -0.007(4) -0.007(4) -0.015(4)
C34 0.045(5) 0.046(5) 0.064(6) -0.008(4) -0.007(4) -0.013(4)
C35 0.054(5) 0.039(4) 0.068(6) -0.002(4) -0.027(4) -0.014(4)
C36 0.054(5) 0.065(6) 0.057(5) 0.014(5) -0.020(5) -0.012(5)
C37 0.044(5) 0.090(7) 0.037(4) 0.001(4) -0.013(4) -0.004(5)
C38 0.048(4) 0.032(4) 0.041(4) 0.005(3) -0.010(3) -0.009(3)
C39 0.073(6) 0.047(5) 0.050(5) -0.003(4) -0.022(4) -0.022(4)
C40 0.130(10) 0.035(5) 0.065(6) -0.013(4) -0.040(6) -0.030(6)
C41 0.129(10) 0.030(5) 0.056(6) -0.009(4) -0.008(6) -0.013(6)
C42 0.077(7) 0.053(6) 0.069(7) -0.015(5) -0.009(6) 0.021(5)
C43 0.065(6) 0.059(6) 0.072(6) -0.005(5) -0.026(5) -0.014(5)
C44 0.045(4) 0.030(4) 0.057(5) -0.003(3) -0.027(4) -0.006(3)
C45 0.040(4) 0.043(5) 0.083(6) -0.006(4) -0.032(4) -0.002(4)
C46 0.030(5) 0.038(5) 0.179(13) -0.029(6) -0.041(6) -0.002(4)
C47 0.048(6) 0.044(6) 0.142(12) 0.003(7) -0.020(7) -0.018(4)
C48 0.063(6) 0.056(6) 0.078(7) 0.019(5) -0.015(5) -0.017(5)
C49 0.054(5) 0.062(6) 0.055(5) 0.014(4) -0.013(4) -0.026(4)

_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 1.922(5) . ?
Cu1 N2 1.994(7) . ?
Cu1 N1 2.070(6) . ?
Cu1 N3 2.090(6) . ?
Cu1 O2 2.489(5) . ?
Fe1 C7 2.016(10) . ?
Fe1 C8 2.019(9) . ?
Fe1 C3 2.021(8) . ?
Fe1 C2 2.020(8) . ?
Fe1 C4 2.028(9) . ?
Fe1 C6 2.032(8) . ?
Fe1 C10 2.039(10) . ?
Fe1 C11 2.041(10) . ?
Fe1 C9 2.046(9) . ?
Fe1 C5 2.055(9) . ?
O1 C1 1.288(9) . ?
O2 C1 1.240(9) . ?
N1 C12 1.475(9) . ?
N1 C18 1.489(10) . ?
N1 C16 1.514(10) . ?
N2 C13 1.480(10) . ?
N2 C20 1.503(11) . ?
N2 C14 1.506(10) . ?
N3 C22 1.452(10) . ?
N3 C24 1.492(13) . ?
N3 C15 1.494(11) . ?
B1 C38 1.641(11) . ?
B1 C26 1.644(11) . ?
B1 C32 1.645(11) . ?
B1 C44 1.662(11) . ?
C1 C2 1.469(10) . ?
C2 C3 1.407(11) . ?
C2 C6 1.419(11) . ?
C3 C4 1.421(12) . ?
C4 C5 1.390(13) . ?
C5 C6 1.423(12) . ?
C7 C8 1.389(16) . ?
C7 C11 1.426(16) . ?
C8 C9 1.392(16) . ?
C9 C10 1.392(15) . ?
C10 C11 1.394(16) . ?
C12 C13 1.499(11) . ?
C14 C15 1.490(13) . ?
C16 C17 1.504(11) . ?
C18 C19 1.499(12) . ?
C20 C21 1.502(13) . ?
C22 C23 1.530(12) . ?
C24 C25 1.468(17) . ?
C26 C31 1.409(11) . ?
C26 C27 1.416(11) . ?
C27 C28 1.386(13) . ?
C28 C29 1.371(16) . ?
C29 C30 1.385(16) . ?
C30 C31 1.404(12) . ?
C32 C37 1.387(11) . ?
C32 C33 1.403(10) . ?
C33 C34 1.400(12) . ?
C34 C35 1.355(12) . ?
C35 C36 1.365(12) . ?
C36 C37 1.386(12) . ?
C38 C39 1.397(11) . ?
C38 C43 1.409(12) . ?
C39 C40 1.399(12) . ?
C40 C41 1.373(16) . ?
C41 C42 1.336(16) . ?
C42 C43 1.399(14) . ?
C44 C45 1.377(11) . ?
C44 C49 1.428(12) . ?
C45 C46 1.402(13) . ?
C46 C47 1.380(17) . ?
C47 C48 1.331(15) . ?
C48 C49 1.370(12) . ?

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 N2 167.6(2) . . ?
O1 Cu1 N1 95.4(2) . . ?
N2 Cu1 N1 85.6(3) . . ?
O1 Cu1 N3 96.5(2) . . ?
N2 Cu1 N3 87.9(3) . . ?
N1 Cu1 N3 153.0(3) . . ?
O1 Cu1 O2 58.18(19) . . ?
N2 Cu1 O2 109.5(2) . . ?
N1 Cu1 O2 101.4(2) . . ?
N3 Cu1 O2 105.5(2) . . ?
C7 Fe1 C8 40.3(4) . . ?
C7 Fe1 C3 164.0(4) . . ?
C8 Fe1 C3 126.5(4) . . ?
C7 Fe1 C2 154.0(5) . . ?
C8 Fe1 C2 164.4(4) . . ?
C3 Fe1 C2 40.8(3) . . ?
C7 Fe1 C4 126.3(4) . . ?
C8 Fe1 C4 107.0(4) . . ?
C3 Fe1 C4 41.1(3) . . ?
C2 Fe1 C4 68.9(3) . . ?
C7 Fe1 C6 119.8(5) . . ?
C8 Fe1 C6 152.9(5) . . ?
C3 Fe1 C6 68.3(4) . . ?
C2 Fe1 C6 41.0(3) . . ?
C4 Fe1 C6 68.1(4) . . ?
C7 Fe1 C10 67.7(5) . . ?
C8 Fe1 C10 68.0(5) . . ?
C3 Fe1 C10 119.6(4) . . ?
C2 Fe1 C10 108.5(4) . . ?
C4 Fe1 C10 153.5(5) . . ?
C6 Fe1 C10 128.3(4) . . ?
C7 Fe1 C11 41.2(5) . . ?
C8 Fe1 C11 68.7(5) . . ?
C3 Fe1 C11 153.1(4) . . ?
C2 Fe1 C11 119.1(4) . . ?
C4 Fe1 C11 164.7(5) . . ?
C6 Fe1 C11 108.6(5) . . ?
C10 Fe1 C11 40.0(5) . . ?
C7 Fe1 C9 66.8(5) . . ?
C8 Fe1 C9 40.0(4) . . ?
C3 Fe1 C9 108.8(4) . . ?
C2 Fe1 C9 127.8(4) . . ?
C4 Fe1 C9 119.7(5) . . ?
C6 Fe1 C9 165.7(4) . . ?
C10 Fe1 C9 39.8(4) . . ?
C11 Fe1 C9 67.1(5) . . ?
C7 Fe1 C5 108.3(5) . . ?
C8 Fe1 C5 118.4(5) . . ?
C3 Fe1 C5 68.1(4) . . ? 
C2 Fe1 C5 68.8(3) . . ?
C4 Fe1 C5 39.8(4) . . ?
C6 Fe1 C5 40.7(3) . . ?
C10 Fe1 C5 165.8(5) . . ?
C11 Fe1 C5 128.1(5) . . ?
C9 Fe1 C5 152.6(5) . . ?
C1 O1 Cu1 102.5(4) . . ?
C1 O2 Cu1 77.8(4) . . ?
C12 N1 C18 109.0(6) . . ?
C12 N1 C16 109.8(6) . . ?
C18 N1 C16 110.7(6) . . ?
C12 N1 Cu1 105.8(5) . . ?
C18 N1 Cu1 109.4(5) . . ?
C16 N1 Cu1 111.9(4) . . ?
C13 N2 C20 110.0(6) . . ?
C13 N2 C14 111.4(6) . . ?
C20 N2 C14 113.6(8) . . ?
C13 N2 Cu1 109.0(5) . . ?
C20 N2 Cu1 108.9(5) . . ?
C14 N2 Cu1 103.7(5) . . ?
C22 N3 C24 111.4(7) . . ?
C22 N3 C15 110.0(7) . . ?
C24 N3 C15 109.0(9) . . ?
C22 N3 Cu1 111.0(5) . . ?
C24 N3 Cu1 110.7(6) . . ?
C15 N3 Cu1 104.5(5) . . ?
C38 B1 C26 109.1(6) . . ?
C38 B1 C32 109.6(6) . . ?
C26 B1 C32 111.4(6) . . ?
C38 B1 C44 108.3(6) . . ?
C26 B1 C44 110.1(6) . . ?
C32 B1 C44 108.2(6) . . ?
O2 C1 O1 121.0(7) . . ?
O2 C1 C2 122.3(7) . . ?
O1 C1 C2 116.5(7) . . ?
C3 C2 C6 107.3(7) . . ?
C3 C2 C1 128.8(7) . . ?
C6 C2 C1 123.7(7) . . ?
C3 C2 Fe1 69.7(4) . . ?
C6 C2 Fe1 70.0(5) . . ?
C1 C2 Fe1 129.1(5) . . ?
C2 C3 C4 108.2(8) . . ?
C2 C3 Fe1 69.6(4) . . ?
C4 C3 Fe1 69.7(5) . . ?
C5 C4 C3 108.5(7) . . ?
C5 C4 Fe1 71.1(5) . . ?
C3 C4 Fe1 69.2(5) . . ?
C4 C5 C6 107.8(8) . . ?
C4 C5 Fe1 69.1(5) . . ?
C6 C5 Fe1 68.8(5) . . ?
C2 C6 C5 108.1(8) . . ?
C2 C6 Fe1 69.0(4) . . ?
C5 C6 Fe1 70.5(5) . . ?
C8 C7 C11 108.9(11) . . ?
C8 C7 Fe1 70.0(6) . . ?
C11 C7 Fe1 70.4(6) . . ?
C7 C8 C9 107.0(11) . . ?
C7 C8 Fe1 69.7(6) . . ?
C9 C8 Fe1 71.0(6) . . ?
C8 C9 C10 109.3(11) . . ?
C8 C9 Fe1 68.9(6) . . ?
C10 C9 Fe1 69.8(6) . . ?
C11 C10 C9 108.4(10) . . ?
C11 C10 Fe1 70.1(6) . . ?
C9 C10 Fe1 70.3(6) . . ?
C10 C11 C7 106.4(11) . . ?
C10 C11 Fe1 70.0(6) . . ?
C7 C11 Fe1 68.5(6) . . ?
N1 C12 C13 110.2(6) . . ?
N2 C13 C12 108.8(6) . . ?
C15 C14 N2 109.9(7) . . ?
C14 C15 N3 110.5(8) . . ?
C17 C16 N1 115.5(7) . . ?
N1 C18 C19 113.4(8) . . ?
N2 C20 C21 115.4(9) . . ?
N3 C22 C23 116.2(8) . . ?
C25 C24 N3 117.1(10) . . ?
C31 C26 C27 114.0(8) . . ?
C31 C26 B1 124.3(7) . . ?
C27 C26 B1 121.7(7) . . ?
C28 C27 C26 124.5(9) . . ?
C29 C28 C27 119.0(10) . . ?
C28 C29 C30 119.9(9) . . ?
C29 C30 C31 120.4(10) . . ?
C30 C31 C26 122.1(9) . . ?
C37 C32 C33 113.7(8) . . ?
C37 C32 B1 121.7(7) . . ?
C33 C32 B1 124.5(7) . . ?
C34 C33 C32 121.7(8) . . ?
C35 C34 C33 122.1(8) . . ?
C34 C35 C36 117.8(8) . . ?
C35 C36 C37 120.4(8) . . ?
C36 C37 C32 124.3(8) . . ?
C39 C38 C43 114.8(8) . . ?
C39 C38 B1 121.3(7) . . ?
C43 C38 B1 123.3(7) . . ?
C38 C39 C40 122.7(9) . . ?
C41 C40 C39 120.4(10) . . ?
C42 C41 C40 118.2(9) . . ?
C41 C42 C43 122.9(10) . . ?
C42 C43 C38 120.8(10) . . ?
C45 C44 C49 114.0(7) . . ?
C45 C44 B1 124.3(7) . . ?
C49 C44 B1 121.6(7) . . ?
C44 C45 C46 121.9(10) . . ?
C47 C46 C45 120.9(10) . . ?
C48 C47 C46 118.7(10) . . ?
C47 C48 C49 121.2(11) . . ?
C48 C49 C44 123.1(10) . . ?

_diffrn_measured_fraction_theta_max    0.794
_diffrn_reflns_theta_full              30.41
_diffrn_measured_fraction_theta_full   0.794
_refine_diff_density_max    0.784
_refine_diff_density_min   -0.856
_refine_diff_density_rms    0.179

#===END

data_pmdien13compound2
_database_code_CSD            160992
_journal_coden_Cambridge      186
_publ_requested_journal       'J.Chem.Soc., Dalton Trans.'
loop_
_publ_author_name
'Costa, Ramon'
'Espinosa, Enric'
'Lopez, Concepcion'
'Molins, Elies'
'Perez, Jose'

_publ_section_title
;
Heterodimetallic copper(II) compounds containing
ferrocenecarboxylato(-1) as ligand
Data for compound 2
;

_publ_contact_author_name         'Dr. Ramon Costa'
_publ_contact_author_address
;
Departament de Quimica Inorganica
Facultat de Quimica
Universitat de Barcelona
Marti i Franques, 1-11
E-08028 Barcelona
SPAIN
;
_publ_contact_author_phone       +34 934 021 271
_publ_contact_author_fax         +34 934 907 725
_publ_contact_author_email       rcosta@qi.ub.es

_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
'C20 H34 Cl Cu Fe N3 O7'
_chemical_formula_weight          583.34

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    'P 21/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                    11.271(2)
_cell_length_b                    15.3690(10)
_cell_length_c                    15.852(7)
_cell_angle_alpha                 90.00
_cell_angle_beta                  110.63(2)
_cell_angle_gamma                 90.00
_cell_volume                      2569.9(12)
_cell_formula_units_Z             4
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used     15
_cell_measurement_theta_min       12.69
_cell_measurement_theta_max       13.49

_exptl_crystal_description        plate
_exptl_crystal_colour             green
_exptl_crystal_size_max           0.52
_exptl_crystal_size_mid           0.34
_exptl_crystal_size_min           0.06
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.508
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              1212
_exptl_absorpt_coefficient_mu     1.539
_exptl_absorpt_correction_type    ?
_exptl_absorpt_correction_T_min   ?
_exptl_absorpt_correction_T_max   ?
_exptl_absorpt_process_details    ?

_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   ?
_diffrn_measurement_method        ?
_diffrn_detector_area_resol_mean  ?
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             9680
_diffrn_reflns_av_R_equivalents   0.0234
_diffrn_reflns_av_sigmaI/netI     0.1344
_diffrn_reflns_limit_h_min        0
_diffrn_reflns_limit_h_max        16
_diffrn_reflns_limit_k_min        -22
_diffrn_reflns_limit_k_max        0
_diffrn_reflns_limit_l_min        -22
_diffrn_reflns_limit_l_max        21
_diffrn_reflns_theta_min          2.34
_diffrn_reflns_theta_max          30.88
_reflns_number_total              8089
_reflns_number_gt                 3433
_reflns_threshold_expression      >2sigma(I)

_computing_data_collection        ?
_computing_cell_refinement        ?
_computing_data_reduction         ?
_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.
;

_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^)+(0.0898P)^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          8089
_refine_ls_number_parameters      309
_refine_ls_number_restraints      27
_refine_ls_R_factor_all           0.2028
_refine_ls_R_factor_gt            0.0572
_refine_ls_wR_factor_ref          0.1764
_refine_ls_wR_factor_gt           0.1496
_refine_ls_goodness_of_fit_ref    0.924
_refine_ls_restrained_S_all       1.005
_refine_ls_shift/su_max           1.736
_refine_ls_shift/su_mean          0.055

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_symetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.14913(5) 0.74412(3) 0.46817(3) 0.04039(17) Uani 1 1 d . . .
N1 N 0.3113(4) 0.6854(3) 0.4647(3) 0.0615(11) Uani 1 1 d . . .
N2 N 0.0541(4) 0.6497(3) 0.3803(3) 0.0542(10) Uani 1 1 d . . .
N3 N -0.0115(4) 0.8182(3) 0.4150(3) 0.0555(10) Uani 1 1 d . . .
O1 O 0.2465(3) 0.8438(2) 0.5306(2) 0.0516(8) Uani 1 1 d . . .
O2 O 0.2445(4) 0.8337(2) 0.6710(2) 0.0668(10) Uani 1 1 d . . .
C1 C 0.2683(4) 0.8723(3) 0.6103(3) 0.0463(10) Uani 1 1 d . . .
Fe1 Fe 0.51326(6) 0.98679(4) 0.68688(4) 0.0477(2) Uani 1 1 d . . .
C2 C 0.3256(4) 0.9604(3) 0.6272(3) 0.0460(10) Uani 1 1 d . . .
C3 C 0.3478(4) 1.0112(3) 0.7069(3) 0.0545(12) Uani 1 1 d . . .
H3 H 0.3291 0.9952 0.7574 0.065 Uiso 1 1 calc R . .
C4 C 0.4032(5) 1.0897(3) 0.6945(4) 0.0673(15) Uani 1 1 d . . .
H4 H 0.4275 1.1349 0.7360 0.081 Uiso 1 1 calc R . .
C5 C 0.4161(5) 1.0890(3) 0.6095(4) 0.0735(17) Uani 1 1 d . . .
H5 H 0.4492 1.1337 0.5849 0.088 Uiso 1 1 calc R . .
C6 C 0.3693(4) 1.0079(3) 0.5675(3) 0.0547(12) Uani 1 1 d . . .
H6 H 0.3679 0.9896 0.5113 0.066 Uiso 1 1 calc R . .
C7 C 0.6368(6) 0.9361(6) 0.8026(4) 0.093(2) Uani 1 1 d . . .
H7 H 0.6222 0.9311 0.8567 0.112 Uiso 1 1 calc R . .
C8 C 0.6068(5) 0.8737(4) 0.7317(5) 0.090(2) Uani 1 1 d . . .
H8 H 0.5694 0.8197 0.7313 0.108 Uiso 1 1 calc R . .
C9 C 0.6427(6) 0.9073(5) 0.6640(4) 0.0803(18) Uani 1 1 d . . .
H9 H 0.6325 0.8799 0.6095 0.096 Uiso 1 1 calc R . .
C10 C 0.6962(5) 0.9879(4) 0.6897(5) 0.0782(17) Uani 1 1 d . . .
H10 H 0.7292 1.0238 0.6562 0.094 Uiso 1 1 calc R . .
C11 C 0.6925(5) 1.0062(4) 0.7744(5) 0.0815(19) Uani 1 1 d . . .
H11 H 0.7222 1.0569 0.8071 0.098 Uiso 1 1 calc R . .
C12 C 0.2727(5) 0.6015(4) 0.4166(5) 0.0830(19) Uani 1 1 d . . .
H12A H 0.2669 0.5571 0.4584 0.100 Uiso 1 1 calc R . .
H12B H 0.3358 0.5832 0.3916 0.100 Uiso 1 1 calc R . .
C13 C 0.1459(6) 0.6119(4) 0.3418(4) 0.0796(18) Uani 1 1 d . . .
H13A H 0.1542 0.6501 0.2955 0.095 Uiso 1 1 calc R . .
H13B H 0.1156 0.5558 0.3147 0.095 Uiso 1 1 calc R . .
C14 C -0.0538(6) 0.6942(4) 0.3110(3) 0.0764(18) Uani 1 1 d . . .
H14A H -0.1165 0.6516 0.2781 0.092 Uiso 1 1 calc R . .
H14B H -0.0240 0.7243 0.2685 0.092 Uiso 1 1 calc R . .
C15 C -0.1122(5) 0.7578(4) 0.3561(4) 0.0761(18) Uani 1 1 d . . .
H15A H -0.1519 0.7269 0.3925 0.091 Uiso 1 1 calc R . .
H15B H -0.1770 0.7912 0.3110 0.091 Uiso 1 1 calc R . .
C16 C 0.3676(7) 0.7419(5) 0.4148(6) 0.103(3) Uani 1 1 d . . .
H16A H 0.4375 0.7125 0.4059 0.134 Uiso 1 1 calc R . .
H16B H 0.3973 0.7945 0.4483 0.134 Uiso 1 1 calc R . .
H16C H 0.3050 0.7559 0.3572 0.134 Uiso 1 1 calc R . .
C17 C 0.4052(5) 0.6698(5) 0.5562(5) 0.097(2) Uani 1 1 d . . .
H17A H 0.3672 0.6351 0.5902 0.127 Uiso 1 1 calc R . .
H17B H 0.4319 0.7245 0.5861 0.127 Uiso 1 1 calc R . .
H17C H 0.4773 0.6397 0.5515 0.127 Uiso 1 1 calc R . .
C18 C 0.0055(5) 0.5811(3) 0.4237(4) 0.0639(14) Uani 1 1 d . . .
H18A H -0.0412 0.5395 0.3793 0.083 Uiso 1 1 calc R . .
H18B H -0.0493 0.6064 0.4517 0.083 Uiso 1 1 calc R . .
H18C H 0.0751 0.5526 0.4686 0.083 Uiso 1 1 calc R . .
C19 C -0.0548(5) 0.8601(4) 0.4814(4) 0.0789(17) Uani 1 1 d . . .
H19A H 0.0091 0.8996 0.5172 0.103 Uiso 1 1 calc R . .
H19B H -0.0705 0.8166 0.5197 0.103 Uiso 1 1 calc R . .
H19C H -0.1316 0.8916 0.4511 0.103 Uiso 1 1 calc R . .
C20 C 0.0164(6) 0.8887(4) 0.3589(4) 0.0842(19) Uani 1 1 d . . .
H20A H 0.0347 0.8630 0.3097 0.109 Uiso 1 1 calc R . .
H20B H 0.0882 0.9219 0.3956 0.109 Uiso 1 1 calc R . .
H20C H -0.0559 0.9263 0.3357 0.109 Uiso 1 1 calc R . .
Cl1 Cl 0.21861(12) 0.34175(9) 0.41264(9) 0.0583(3) Uani 1 1 d . . .
O21 O 0.2700(5) 0.3798(4) 0.3545(4) 0.143(2) Uani 1 1 d U . .
O22 O 0.0871(5) 0.3446(5) 0.3745(5) 0.156(2) Uani 1 1 d U . .
O23 O 0.2563(8) 0.3834(5) 0.4898(5) 0.192(3) Uani 1 1 d U . .
O24 O 0.2555(10) 0.2618(5) 0.4283(7) 0.223(4) Uani 1 1 d U . .
O25 O 0.1380(3) 0.6869(2) 0.5955(2) 0.0551(8) Uani 1 1 d D . .
H25A H 0.159(4) 0.729(2) 0.629(3) 0.066 Uiso 1 1 d D . .
H25B H 0.065(2) 0.676(3) 0.588(3) 0.066 Uiso 1 1 d 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
Cu1 0.0335(3) 0.0469(3) 0.0393(3) 0.0001(2) 0.0110(2) -0.0076(2)
N1 0.044(2) 0.066(3) 0.082(3) -0.016(2) 0.031(2) -0.016(2)
N2 0.053(2) 0.060(2) 0.049(2) -0.0044(18) 0.0177(19) -0.018(2)
N3 0.042(2) 0.051(2) 0.065(3) 0.014(2) 0.0075(19) -0.0034(18)
O1 0.0519(19) 0.0560(19) 0.0451(18) -0.0082(15) 0.0148(15) -0.0179(16)
O2 0.079(3) 0.075(2) 0.051(2) -0.0053(17) 0.0290(19) -0.025(2)
C1 0.035(2) 0.053(3) 0.044(3) 0.003(2) 0.0063(19) -0.002(2)
Fe1 0.0360(3) 0.0501(4) 0.0495(4) -0.0048(3) 0.0056(3) -0.0020(3)
C2 0.033(2) 0.047(3) 0.051(3) -0.005(2) 0.0060(19) 0.0006(19)
C3 0.045(3) 0.059(3) 0.057(3) -0.012(2) 0.015(2) 0.000(2)
C4 0.056(3) 0.047(3) 0.087(4) -0.016(3) 0.011(3) 0.000(2)
C5 0.062(3) 0.050(3) 0.093(5) 0.019(3) 0.008(3) -0.005(3)
C6 0.044(3) 0.054(3) 0.054(3) 0.014(2) 0.002(2) -0.010(2)
C7 0.059(4) 0.153(7) 0.054(3) 0.017(4) 0.004(3) 0.041(4)
C8 0.055(4) 0.068(4) 0.120(6) 0.022(4) -0.003(4) 0.013(3)
C9 0.065(4) 0.092(5) 0.073(4) -0.012(4) 0.011(3) 0.020(3)
C10 0.045(3) 0.096(5) 0.092(5) -0.009(4) 0.021(3) -0.003(3)
C11 0.042(3) 0.088(4) 0.089(5) -0.029(4) -0.009(3) -0.001(3)
C12 0.061(4) 0.075(4) 0.127(5) -0.032(4) 0.051(4) -0.009(3)
C13 0.081(4) 0.088(4) 0.084(4) -0.037(3) 0.048(4) -0.026(3)
C14 0.073(4) 0.083(4) 0.050(3) 0.001(3) -0.008(3) -0.027(3)
C15 0.043(3) 0.072(4) 0.088(4) 0.016(3) -0.009(3) -0.009(3)
C16 0.097(5) 0.109(5) 0.142(7) -0.020(4) 0.091(5) -0.038(4)
C17 0.040(3) 0.111(5) 0.123(6) -0.006(4) 0.006(3) 0.017(3)
C18 0.062(3) 0.059(3) 0.070(3) -0.002(3) 0.022(3) -0.022(3)
C19 0.056(3) 0.071(4) 0.109(5) 0.006(3) 0.028(3) 0.010(3)
C20 0.086(4) 0.077(4) 0.072(4) 0.028(3) 0.005(3) -0.006(3)
Cl1 0.0568(7) 0.0661(8) 0.0595(7) -0.0115(6) 0.0299(6) -0.0095(6)
O21 0.126(4) 0.193(4) 0.132(4) 0.031(3) 0.073(3) -0.023(3)
O22 0.087(3) 0.233(5) 0.160(4) 0.014(4) 0.058(3) -0.009(3)
O23 0.211(5) 0.214(5) 0.145(4) -0.060(4) 0.057(4) -0.028(4)
O24 0.234(6) 0.141(4) 0.298(6) 0.021(4) 0.100(5) 0.030(4)
O25 0.054(2) 0.053(2) 0.058(2) 0.0069(15) 0.0188(18) -0.0076(17)

_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 1.940(3) . ?
Cu1 N2 2.035(4) . ?
Cu1 N3 2.052(4) . ?
Cu1 N1 2.057(4) . ?
Cu1 O25 2.245(3) . ?
N1 C16 1.463(7) . ?
N1 C12 1.483(7) . ?
N1 C17 1.483(7) . ?
N2 C18 1.467(6) . ?
N2 C14 1.487(6) . ?
N2 C13 1.491(7) . ?
N3 C19 1.457(7) . ?
N3 C20 1.503(7) . ?
N3 C15 1.508(6) . ?
O1 C1 1.277(5) . ?
O2 C1 1.239(5) . ?
C1 C2 1.482(6) . ?
Fe1 C8 2.027(6) . ?
Fe1 C7 2.028(6) . ?
Fe1 C11 2.030(5) . ?
Fe1 C3 2.034(5) . ?
Fe1 C2 2.031(4) . ?
Fe1 C9 2.032(6) . ?
Fe1 C6 2.038(5) . ?
Fe1 C4 2.040(5) . ?
Fe1 C10 2.046(6) . ?
Fe1 C5 2.056(5) . ?
C2 C6 1.415(7) . ?
C2 C3 1.430(6) . ?
C3 C4 1.404(7) . ?
C4 C5 1.407(8) . ?
C5 C6 1.424(7) . ?
C7 C11 1.398(9) . ?
C7 C8 1.424(9) . ?
C8 C9 1.374(9) . ?
C9 C10 1.375(9) . ?
C10 C11 1.387(9) . ?
C12 C13 1.510(8) . ?
C14 C15 1.494(8) . ?
Cl1 O24 1.292(8) . ?
Cl1 O23 1.312(7) . ?
Cl1 O21 1.379(5) . ?
Cl1 O22 1.390(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 N2 168.14(14) . . ?
O1 Cu1 N3 91.70(15) . . ?
N2 Cu1 N3 86.51(17) . . ?
O1 Cu1 N1 90.69(15) . . ?
N2 Cu1 N1 85.82(17) . . ?
N3 Cu1 N1 153.71(18) . . ?
O1 Cu1 O25 92.95(13) . . ?
N2 Cu1 O25 98.83(14) . . ?
N3 Cu1 O25 105.45(15) . . ?
N1 Cu1 O25 100.57(16) . . ?
C16 N1 C12 110.0(5) . . ?
C16 N1 C17 109.2(5) . . ?
C12 N1 C17 110.0(5) . . ?
C16 N1 Cu1 108.2(4) . . ?
C12 N1 Cu1 107.0(3) . . ?
C17 N1 Cu1 112.3(3) . . ?
C18 N2 C14 109.5(4) . . ?
C18 N2 C13 109.9(4) . . ?
C14 N2 C13 112.4(4) . . ?
C18 N2 Cu1 112.6(3) . . ?
C14 N2 Cu1 105.9(3) . . ?
C13 N2 Cu1 106.5(3) . . ?
C19 N3 C20 107.6(4) . . ?
C19 N3 C15 110.4(4) . . ?
C20 N3 C15 110.3(4) . . ?
C19 N3 Cu1 114.8(3) . . ?
C20 N3 Cu1 107.8(3) . . ?
C15 N3 Cu1 105.9(3) . . ?
C1 O1 Cu1 130.8(3) . . ?
O2 C1 O1 125.9(4) . . ?
O2 C1 C2 119.7(4) . . ?
O1 C1 C2 114.4(4) . . ?
C8 Fe1 C7 41.1(3) . . ?
C8 Fe1 C11 67.5(3) . . ?
C7 Fe1 C11 40.3(3) . . ?
C8 Fe1 C3 119.7(3) . . ?
C7 Fe1 C3 107.7(2) . . ?
C11 Fe1 C3 127.8(2) . . ?
C8 Fe1 C2 108.6(2) . . ?
C7 Fe1 C2 127.9(3) . . ?
C11 Fe1 C2 166.0(3) . . ?
C3 Fe1 C2 41.19(18) . . ?
C8 Fe1 C9 39.6(3) . . ?
C7 Fe1 C9 67.9(3) . . ?
C11 Fe1 C9 66.8(2) . . ?
C3 Fe1 C9 153.4(3) . . ?
C2 Fe1 C9 119.5(2) . . ?
C8 Fe1 C6 127.4(3) . . ?
C7 Fe1 C6 165.8(3) . . ?
C11 Fe1 C6 152.4(3) . . ?
C3 Fe1 C6 69.0(2) . . ?
C2 Fe1 C6 40.70(18) . . ?
C9 Fe1 C6 108.5(2) . . ?
C8 Fe1 C4 153.6(3) . . ?
C7 Fe1 C4 118.8(3) . . ?
C11 Fe1 C4 109.0(2) . . ?
C3 Fe1 C4 40.3(2) . . ?
C2 Fe1 C4 68.11(19) . . ?
C9 Fe1 C4 165.3(3) . . ?
C6 Fe1 C4 68.3(2) . . ?
C8 Fe1 C10 66.7(3) . . ?
C7 Fe1 C10 67.5(3) . . ?
C11 Fe1 C10 39.8(3) . . ?
C3 Fe1 C10 165.3(2) . . ?
C2 Fe1 C10 152.6(2) . . ?
C9 Fe1 C10 39.4(2) . . ?
C6 Fe1 C10 119.0(2) . . ?
C4 Fe1 C10 128.4(2) . . ?
C8 Fe1 C5 165.1(3) . . ?
C7 Fe1 C5 152.3(3) . . ?
C11 Fe1 C5 119.2(3) . . ?
C3 Fe1 C5 68.1(2) . . ?
C2 Fe1 C5 68.1(2) . . ?
C9 Fe1 C5 128.2(3) . . ?
C6 Fe1 C5 40.7(2) . . ?
C4 Fe1 C5 40.2(2) . . ?
C10 Fe1 C5 109.1(3) . . ?
C6 C2 C3 108.4(4) . . ?
C6 C2 C1 125.6(4) . . ?
C3 C2 C1 126.0(4) . . ?
C6 C2 Fe1 69.9(3) . . ?
C3 C2 Fe1 69.5(3) . . ?
C1 C2 Fe1 125.6(3) . . ?
C4 C3 C2 107.1(5) . . ?
C4 C3 Fe1 70.1(3) . . ?
C2 C3 Fe1 69.3(3) . . ?
C3 C4 C5 109.2(5) . . ?
C3 C4 Fe1 69.6(3) . . ?
C5 C4 Fe1 70.5(3) . . ?
C4 C5 C6 107.9(5) . . ?
C4 C5 Fe1 69.3(3) . . ?
C6 C5 Fe1 69.0(3) . . ?
C2 C6 C5 107.4(5) . . ?
C2 C6 Fe1 69.4(2) . . ?
C5 C6 Fe1 70.3(3) . . ?
C11 C7 C8 105.9(6) . . ?
C11 C7 Fe1 69.9(3) . . ?
C8 C7 Fe1 69.4(3) . . ?
C9 C8 C7 108.1(6) . . ?
C9 C8 Fe1 70.4(4) . . ?
C7 C8 Fe1 69.5(3) . . ?
C8 C9 C10 108.9(6) . . ?
C8 C9 Fe1 70.0(4) . . ?
C10 C9 Fe1 70.9(3) . . ?
C9 C10 C11 108.1(6) . . ?
C9 C10 Fe1 69.7(3) . . ?
C11 C10 Fe1 69.5(3) . . ?
C10 C11 C7 108.8(6) . . ?
C10 C11 Fe1 70.8(3) . . ?
C7 C11 Fe1 69.8(3) . . ?
N1 C12 C13 109.7(5) . . ?
N2 C13 C12 108.7(4) . . ?
N2 C14 C15 109.3(4) . . ?
C14 C15 N3 109.7(4) . . ?
O24 Cl1 O23 108.0(6) . . ?
O24 Cl1 O21 110.4(5) . . ?
O23 Cl1 O21 110.0(5) . . ?
O24 Cl1 O22 109.6(5) . . ?
O23 Cl1 O22 109.6(5) . . ?
O21 Cl1 O22 109.3(4) . . ?

_diffrn_measured_fraction_theta_max    0.999
_diffrn_reflns_theta_full              30.88
_diffrn_measured_fraction_theta_full   0.999
_refine_diff_density_max    1.075
_refine_diff_density_min   -0.653
_refine_diff_density_rms    0.100

#===END