# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2006


data_global
_journal_name_full               Chem.Commun.
_journal_coden_Cambridge         0182
_publ_contact_author_name        'Pombeiro, Armando J. L.'

_publ_contact_author_address     
;
Centro de Quimica Estrutural, Complexo I,
Instituto Superior Tecnico,
Av. Rovisco Pais, 1049-001,
Lisbon, Portugal
;

_publ_contact_author_email       pombeiro@ist.utl.pt
_publ_contact_author_fax         '+351 218464455'

loop_
_publ_author_name
_publ_author_footnote
_publ_author_address

D.S.Nesterov .
; Department of Inorganic Chemistry,
National Taras Shevchenko University,
Volodymyrska str. 64, Kyiv 01033,
Ukraine
;
V.N.Kokozay .
; Department of Inorganic Chemistry,
National Taras Shevchenko University,
Volodymyrska str. 64, Kyiv 01033,
Ukraine
;
V.V.Dyakonenko .
; STC "Institute for Single Crystals"
National Academy of Sciences of Ukraine,
60 Lenina ave., Kharkiv 61001,
Ukraine
;
O.V.Shishkin .
; STC "Institute for Single Crystals"
National Academy of Sciences of Ukraine,
60 Lenina ave., Kharkiv 61001,
Ukraine
;
;
J.Jezierska
;
.
; Faculty of Chemistry, University of Wroclaw,
14 Joliot-Curie Str., 50-383 Wroclaw,
Poland
;
A.Ozarowski .
; National High Magnetic Field Laboratory,
Florida State University, 1800 E. Paul Dirac Drive,
Tallahassee, Florida 32310,
USA
;
A.M.Kirillov .
; Centro de Quimica Estrutural, Complexo I,
Instituto Superior Tecnico,
Av. Rovisco Pais, 1049-001,
Lisbon, Portugal
;
M.N.Kopylovich .
; Centro de Quimica Estrutural, Complexo I,
Instituto Superior Tecnico,
Av. Rovisco Pais, 1049-001,
Lisbon, Portugal
;
A.J.L.Pombeiro .
; Centro de Quimica Estrutural, Complexo I,
Instituto Superior Tecnico,
Av. Rovisco Pais, 1049-001,
Lisbon, Portugal
;
_publ_section_title              
;
An unprecedented heterotrimetallic Fe/Cu/Co core
for mild and highly efficient catalytic oxidation of cycloalkanes
by hydrogen peroxide
;

#=======================================================================

data_koko81
_database_code_depnum_ccdc_archive 'CCDC 606556'

# 2. EXPERIMENTAL DATA
#---------------------

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C30 H62 Co2 Cu2 Fe2 N10 O14 S4, 5(C H4 O), H2 O'
_chemical_formula_sum            'C35 H84 Co2 Cu2 Fe2 N10 O20 S4'
_chemical_formula_weight         1450.00

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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                   8.9464(8)
_cell_length_b                   10.8282(10)
_cell_length_c                   16.5375(14)
_cell_angle_alpha                97.126(7)
_cell_angle_beta                 96.983(7)
_cell_angle_gamma                103.171(8)
_cell_volume                     1529.1(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            dark_green
_exptl_crystal_size_max          .35
_exptl_crystal_size_mid          .25
_exptl_crystal_size_min          .20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             752
_exptl_absorpt_coefficient_mu    1.883
_exptl_absorpt_correction_T_min  0.58
_exptl_absorpt_correction_T_max  0.68
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.29.9 (release 23-03-2006 CrysAlis171 .NET)
(compiled Mar 23 2006,23:39:28)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur 3'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean 16.1827
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13405
_diffrn_reflns_av_R_equivalents  0.0232
_diffrn_reflns_av_sigmaI/netI    0.0659
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.67
_diffrn_reflns_theta_max         32.17
_reflns_number_total             8775
_reflns_number_gt                5390
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.29.9 (release 23-03-2006 CrysAlis171 .NET)
(compiled Mar 23 2006,23:39:28)
;
_computing_cell_refinement       
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.29.9 (release 23-03-2006 CrysAlis171 .NET)
(compiled Mar 23 2006,23:39:28)
;
_computing_data_reduction        
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.29.9 (release 23-03-2006 CrysAlis171 .NET)
(compiled Mar 23 2006,23:39:28)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_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^)+(0.0779P)^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     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8775
_refine_ls_number_parameters     427
_refine_ls_number_restraints     56
_refine_ls_R_factor_all          0.0919
_refine_ls_R_factor_gt           0.0523
_refine_ls_wR_factor_ref         0.1464
_refine_ls_wR_factor_gt          0.1356
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.60821(5) 0.61463(5) 0.06824(3) 0.02391(13) Uani 1 1 d . . .
Cu1 Cu 0.56371(6) 0.77182(6) 0.32872(3) 0.04527(16) Uani 1 1 d . . .
Co1 Co 0.73822(5) 0.62382(5) 0.24508(3) 0.02826(13) Uani 1 1 d . A .
S1 S 0.29106(16) 1.04865(12) 0.21124(11) 0.0673(4) Uani 1 1 d . A .
S2A S 0.13496(18) 0.5916(4) 0.45116(13) 0.0414(8) Uani 0.790(10) 1 d P A 1
S2B S 0.1187(8) 0.5095(18) 0.4312(5) 0.048(4) Uani 0.210(10) 1 d P A 2
O1 O 0.7154(3) 0.7382(2) 0.00736(16) 0.0294(6) Uani 1 1 d . A .
O2 O 0.3911(2) 0.5433(2) 0.00504(14) 0.0251(5) Uani 1 1 d . . .
O3 O 0.8033(3) 0.6124(2) 0.14105(15) 0.0259(5) Uani 1 1 d . . .
O4 O 0.7190(3) 0.7964(3) 0.25061(17) 0.0361(6) Uani 1 1 d . A .
O5 O 0.6729(3) 0.6389(3) 0.34966(16) 0.0402(7) Uani 1 1 d . A .
O6 O 0.5372(3) 0.5679(3) 0.17882(15) 0.0350(6) Uani 1 1 d . . .
N1 N 0.4980(3) 0.7710(3) 0.0976(2) 0.0342(7) Uani 1 1 d D . .
H1B H 0.4905 0.7793 0.1535 0.041 Uiso 0.464(8) 1 calc PR A 1
H1A H 0.5419 0.8177 0.1494 0.041 Uiso 0.536(8) 1 d PR A 2
N2 N 0.9550(3) 0.6944(3) 0.2927(2) 0.0337(7) Uani 1 1 d . . .
H2 H 0.9812 0.6476 0.3334 0.040 Uiso 1 1 calc R A .
N3 N 0.7261(4) 0.4454(3) 0.25311(19) 0.0366(8) Uani 1 1 d . . .
H3 H 0.8189 0.4267 0.2425 0.044 Uiso 1 1 calc R A .
N4 N 0.4639(4) 0.8968(4) 0.2842(3) 0.0507(10) Uani 1 1 d . A .
N5A N 0.3888(8) 0.7061(7) 0.3815(5) 0.0434(16) Uani 0.790(10) 1 d P A 1
N5B N 0.371(3) 0.645(2) 0.3687(17) 0.036(5) Uani 0.210(10) 1 d P A 2
C1 C 0.6833(4) 0.8578(3) 0.0139(3) 0.0425(11) Uani 1 1 d D . .
H1AA H 0.6189 0.8612 -0.0385 0.051 Uiso 0.464(8) 1 calc PR A 1
H1AB H 0.7831 0.9223 0.0177 0.051 Uiso 0.464(8) 1 calc PR A 1
H1BA H 0.6899 0.8906 -0.0391 0.051 Uiso 0.536(8) 1 calc PR A 2
H1BB H 0.7613 0.9186 0.0570 0.051 Uiso 0.536(8) 1 calc PR A 2
C2A C 0.6054(10) 0.9000(7) 0.0813(5) 0.038(2) Uani 0.464(8) 1 d PD A 1
H2AA H 0.5428 0.9599 0.0647 0.046 Uiso 0.464(8) 1 calc PR A 1
H2AB H 0.6816 0.9428 0.1309 0.046 Uiso 0.464(8) 1 calc PR A 1
C2B C 0.5238(7) 0.8494(6) 0.0358(4) 0.0265(17) Uani 0.536(8) 1 d PD A 2
H2BA H 0.5132 0.9366 0.0560 0.032 Uiso 0.536(8) 1 calc PR A 2
H2BB H 0.4450 0.8130 -0.0139 0.032 Uiso 0.536(8) 1 calc PR A 2
C4A C 0.3422(8) 0.7550(7) 0.0515(6) 0.038(2) Uani 0.464(8) 1 d PD A 1
H4AA H 0.3482 0.7987 0.0024 0.045 Uiso 0.464(8) 1 calc PR A 1
H4AB H 0.2760 0.7915 0.0866 0.045 Uiso 0.464(8) 1 calc PR A 1
C4B C 0.3267(6) 0.6983(6) 0.0959(4) 0.0234(16) Uani 0.536(8) 1 d PD A 2
H4BA H 0.3180 0.6569 0.1458 0.028 Uiso 0.536(8) 1 calc PR A 2
H4BB H 0.2605 0.7602 0.0965 0.028 Uiso 0.536(8) 1 calc PR A 2
C5 C 0.2730(4) 0.6032(4) 0.0243(3) 0.0390(10) Uani 1 1 d D . .
H5AA H 0.2253 0.5664 0.0697 0.047 Uiso 0.50 1 calc PR A 1
H5AB H 0.1910 0.5870 -0.0244 0.047 Uiso 0.50 1 calc PR A 1
H5BA H 0.2385 0.6422 -0.0220 0.047 Uiso 0.50 1 d PR A 2
H5BB H 0.1849 0.5389 0.0341 0.047 Uiso 0.50 1 d PR A 2
C6 C 0.9576(4) 0.6863(3) 0.1433(2) 0.0276(8) Uani 1 1 d . A .
H6A H 0.9578 0.7766 0.1387 0.033 Uiso 1 1 calc R . .
H6B H 1.0041 0.6511 0.0971 0.033 Uiso 1 1 calc R . .
C7 C 1.0492(4) 0.6787(4) 0.2257(2) 0.0323(8) Uani 1 1 d . A .
H7A H 1.0760 0.5946 0.2232 0.039 Uiso 1 1 calc R . .
H7B H 1.1471 0.7470 0.2372 0.039 Uiso 1 1 calc R . .
C8 C 0.9702(5) 0.8295(4) 0.3316(3) 0.0437(10) Uani 1 1 d . A .
H8A H 1.0792 0.8797 0.3368 0.052 Uiso 1 1 calc R . .
H8B H 0.9406 0.8310 0.3874 0.052 Uiso 1 1 calc R . .
C9 C 0.8639(5) 0.8881(4) 0.2774(3) 0.0420(10) Uani 1 1 d . . .
H9A H 0.8474 0.9664 0.3090 0.050 Uiso 1 1 calc R A .
H9B H 0.9123 0.9124 0.2291 0.050 Uiso 1 1 calc R . .
C10 C 0.6136(5) 0.5174(5) 0.3733(3) 0.0504(12) Uani 1 1 d . . .
H10A H 0.5022 0.4838 0.3500 0.061 Uiso 1 1 calc R A .
H10B H 0.6245 0.5252 0.4342 0.061 Uiso 1 1 calc R . .
C11 C 0.7068(5) 0.4295(5) 0.3401(3) 0.0473(12) Uani 1 1 d . A .
H11A H 0.8102 0.4493 0.3748 0.057 Uiso 1 1 calc R . .
H11B H 0.6535 0.3393 0.3420 0.057 Uiso 1 1 calc R . .
C12 C 0.5970(6) 0.3661(4) 0.1889(3) 0.0525(13) Uani 1 1 d . A .
H12A H 0.5572 0.2812 0.2052 0.063 Uiso 1 1 calc R . .
H12B H 0.6352 0.3524 0.1356 0.063 Uiso 1 1 calc R . .
C13 C 0.4689(5) 0.4353(5) 0.1802(3) 0.0545(14) Uani 1 1 d . A .
H13A H 0.3959 0.3974 0.1285 0.065 Uiso 1 1 calc R . .
H13B H 0.4102 0.4267 0.2271 0.065 Uiso 1 1 calc R . .
C14 C 0.3935(5) 0.9609(4) 0.2541(3) 0.0487(12) Uani 1 1 d . . .
C15A C 0.2844(8) 0.6579(7) 0.4098(4) 0.0343(14) Uani 0.790(10) 1 d P A 1
C15B C 0.268(3) 0.590(3) 0.3945(16) 0.038(6) Uani 0.210(10) 1 d P A 2
O1S O 0.9513(4) 0.7183(2) -0.0696(2) 0.0514(9) Uani 1 1 d D . .
H1O H 0.8658 0.7144 -0.0477 0.077 Uiso 1 1 d R . .
C1S C 1.0458(5) 0.8449(4) -0.0511(4) 0.0544(14) Uani 1 1 d D . .
H1SA H 1.1016 0.8596 0.0054 0.082 Uiso 1 1 calc R . .
H1SB H 0.9807 0.9059 -0.0560 0.082 Uiso 1 1 calc R . .
H1SC H 1.1208 0.8570 -0.0897 0.082 Uiso 1 1 calc R . .
O2S O 1.0000(6) 0.3608(4) 0.2238(3) 0.0923(16) Uani 1 1 d D . .
H2O H 1.0036 0.3426 0.1705 0.138 Uiso 1 1 d R B .
C2SA C 0.9570(18) 0.2375(10) 0.2518(8) 0.084(4) Uani 0.50 1 d PD B 1
H2SA H 0.8536 0.1902 0.2231 0.126 Uiso 0.50 1 calc PR B 1
H2SB H 0.9554 0.2512 0.3114 0.126 Uiso 0.50 1 calc PR B 1
H2SC H 1.0329 0.1879 0.2399 0.126 Uiso 0.50 1 calc PR B 1
C2SB C 1.0710(15) 0.2946(11) 0.2827(8) 0.082(5) Uani 0.50 1 d PD B 2
H2SD H 1.1735 0.3483 0.3084 0.123 Uiso 0.50 1 calc PR B 2
H2SE H 1.0826 0.2132 0.2542 0.123 Uiso 0.50 1 calc PR B 2
H2SF H 1.0051 0.2776 0.3252 0.123 Uiso 0.50 1 calc PR B 2
O3SA O 0.6854(15) 0.8791(13) 0.4531(7) 0.097(4) Uani 0.50 1 d PDU A 1
H3SO H 0.7289 0.9692 0.4640 0.117 Uiso 0.50 1 d PR A 1
C3SA C 0.726(3) 0.8084(19) 0.5206(10) 0.138(7) Uani 0.50 1 d PDU A 1
H3SA H 0.7806 0.8700 0.5697 0.207 Uiso 0.50 1 calc PR A 1
H3SB H 0.7944 0.7543 0.5029 0.207 Uiso 0.50 1 calc PR A 1
H3SC H 0.6315 0.7543 0.5337 0.207 Uiso 0.50 1 calc PR A 1
O3SB O 0.7010(11) 0.9332(6) 0.4360(5) 0.0422(17) Uani 0.50 1 d PDU A 2
H3S1 H 0.7636 0.9036 0.4762 0.051 Uiso 0.50 1 d PR A 2
C3SB C 0.679(2) 1.0557(11) 0.4604(10) 0.114(5) Uani 0.50 1 d PDU A 2
H3SD H 0.7497 1.0962 0.5117 0.171 Uiso 0.50 1 calc PR A 2
H3SE H 0.5716 1.0483 0.4693 0.171 Uiso 0.50 1 calc PR A 2
H3SF H 0.7016 1.1084 0.4171 0.171 Uiso 0.50 1 calc PR A 2
O1W O 0.871(2) 1.1266(16) 0.4460(9) 0.198(7) Uani 0.50 1 d PU C 1
H1WA H 0.9675 1.1368 0.4452 0.297 Uiso 0.50 1 d PR C 1
H2WA H 0.8238 1.1781 0.4693 0.297 Uiso 0.50 1 d PR C 1
O4S O 0.7954(11) 0.8530(9) 0.5849(6) 0.095(3) Uani 0.50 1 d PDU D 2
H4SA H 0.8469 0.8817 0.6422 0.143 Uiso 0.50 1 d PR D 2
C4S C 0.6915(19) 0.7351(12) 0.5792(10) 0.113(5) Uani 0.50 1 d PDU D 2
H4SB H 0.7187 0.6719 0.5395 0.169 Uiso 0.50 1 d PR D 2
H4SC H 0.5862 0.7428 0.5605 0.169 Uiso 0.50 1 d PR D 2
H4SD H 0.6957 0.7070 0.6333 0.169 Uiso 0.50 1 d PR D 2

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
Fe1 0.0118(2) 0.0409(3) 0.0225(3) 0.0136(2) 0.00443(18) 0.00817(19)
Cu1 0.0225(2) 0.0768(4) 0.0338(3) -0.0005(3) 0.0022(2) 0.0126(2)
Co1 0.0163(2) 0.0418(3) 0.0235(3) 0.0096(2) -0.00275(18) 0.00131(19)
S1 0.0469(7) 0.0456(7) 0.1141(13) 0.0218(7) 0.0232(8) 0.0105(5)
S2A 0.0283(7) 0.062(2) 0.0331(9) 0.0212(10) -0.0010(6) 0.0050(7)
S2B 0.030(3) 0.081(10) 0.035(4) 0.026(5) 0.008(2) 0.010(3)
O1 0.0244(12) 0.0359(13) 0.0371(15) 0.0200(11) 0.0123(11) 0.0146(10)
O2 0.0127(10) 0.0455(14) 0.0226(12) 0.0114(10) 0.0057(9) 0.0138(10)
O3 0.0136(10) 0.0364(13) 0.0277(13) 0.0121(10) 0.0012(9) 0.0031(9)
O4 0.0176(11) 0.0511(16) 0.0395(16) 0.0070(12) 0.0011(11) 0.0104(11)
O5 0.0238(13) 0.0669(19) 0.0260(15) 0.0094(13) 0.0001(11) 0.0043(13)
O6 0.0161(11) 0.0622(17) 0.0216(13) 0.0155(12) -0.0013(10) -0.0036(11)
N1 0.0176(13) 0.063(2) 0.0261(17) 0.0092(15) 0.0058(12) 0.0158(14)
N2 0.0196(14) 0.0402(17) 0.0372(19) 0.0053(14) -0.0064(13) 0.0053(13)
N3 0.0388(18) 0.0430(18) 0.0221(16) 0.0136(13) -0.0030(14) -0.0022(14)
N4 0.0271(17) 0.065(3) 0.055(3) -0.011(2) 0.0066(17) 0.0127(18)
N5A 0.028(3) 0.062(4) 0.039(3) 0.005(4) 0.005(2) 0.010(3)
N5B 0.021(9) 0.045(13) 0.040(13) 0.015(12) -0.002(8) 0.005(11)
C1 0.0251(18) 0.0264(19) 0.073(3) 0.0034(19) 0.016(2) -0.0022(15)
C2A 0.046(6) 0.027(4) 0.044(6) 0.010(4) 0.007(5) 0.015(4)
C2B 0.017(3) 0.026(3) 0.037(4) 0.005(3) 0.001(3) 0.007(2)
C4A 0.032(4) 0.053(6) 0.032(5) -0.004(4) 0.001(4) 0.025(4)
C4B 0.014(3) 0.035(4) 0.025(4) 0.007(3) 0.006(2) 0.010(2)
C5 0.0180(16) 0.054(2) 0.058(3) 0.028(2) 0.0176(18) 0.0202(17)
C6 0.0119(14) 0.0339(18) 0.036(2) 0.0068(15) 0.0037(14) 0.0033(13)
C7 0.0177(15) 0.0368(19) 0.039(2) 0.0033(16) -0.0029(15) 0.0054(14)
C8 0.0237(18) 0.054(3) 0.044(3) -0.012(2) -0.0034(18) 0.0047(17)
C9 0.030(2) 0.040(2) 0.052(3) -0.0006(19) 0.0015(19) 0.0077(17)
C10 0.038(2) 0.084(3) 0.024(2) 0.020(2) 0.0021(18) 0.000(2)
C11 0.048(3) 0.065(3) 0.025(2) 0.023(2) -0.0028(19) 0.000(2)
C12 0.059(3) 0.047(2) 0.034(2) 0.0197(19) -0.013(2) -0.020(2)
C13 0.032(2) 0.082(3) 0.032(2) 0.031(2) -0.0091(18) -0.026(2)
C14 0.029(2) 0.044(2) 0.065(3) -0.013(2) 0.015(2) -0.0019(18)
C15A 0.026(3) 0.052(4) 0.026(3) 0.005(3) 0.000(2) 0.015(3)
C15B 0.027(11) 0.062(17) 0.027(12) 0.012(13) -0.007(9) 0.018(13)
O1S 0.0448(17) 0.0308(14) 0.090(3) 0.0177(15) 0.0445(18) 0.0098(12)
C1S 0.035(2) 0.034(2) 0.105(4) 0.022(2) 0.039(3) 0.0111(18)
O2S 0.149(4) 0.067(2) 0.107(3) 0.041(2) 0.088(3) 0.068(3)
C2SA 0.112(12) 0.102(11) 0.063(8) 0.032(8) 0.010(8) 0.067(9)
C2SB 0.079(9) 0.046(6) 0.147(15) 0.029(8) 0.052(9) 0.039(6)
O3SA 0.081(7) 0.129(8) 0.074(7) -0.006(6) -0.007(5) 0.031(7)
C3SA 0.157(11) 0.148(10) 0.096(9) 0.009(8) 0.028(8) 0.010(8)
O3SB 0.045(4) 0.036(3) 0.036(4) -0.005(3) 0.002(3) 0.000(3)
C3SB 0.125(9) 0.092(8) 0.108(9) -0.012(7) -0.033(7) 0.036(7)
O1W 0.222(11) 0.208(10) 0.152(9) -0.014(8) 0.027(8) 0.053(8)
O4S 0.097(6) 0.091(6) 0.081(6) 0.028(5) -0.028(5) 0.002(5)
C4S 0.132(9) 0.108(8) 0.086(8) 0.029(7) 0.002(7) 0.006(7)

_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
Fe1 O1 1.926(2) . ?
Fe1 O2 1.971(3) 2_665 ?
Fe1 O3 2.003(2) . ?
Fe1 O2 2.021(2) . ?
Fe1 O6 2.090(2) . ?
Fe1 N1 2.179(3) . ?
Cu1 N5A 1.922(8) . ?
Cu1 N4 1.951(5) . ?
Cu1 O5 1.956(3) . ?
Cu1 O4 2.006(3) . ?
Cu1 N5B 2.17(2) . ?
Cu1 O3SA 2.248(12) . ?
Cu1 O3SB 2.331(8) . ?
Cu1 Co1 2.8344(8) . ?
Co1 O3 1.881(2) . ?
Co1 O5 1.892(3) . ?
Co1 O4 1.907(3) . ?
Co1 O6 1.913(2) . ?
Co1 N3 1.932(3) . ?
Co1 N2 1.941(3) . ?
S1 C14 1.628(6) . ?
S2A C15A 1.636(7) . ?
S2B C15B 1.65(3) . ?
O1 C1 1.383(4) . ?
O2 C5 1.408(4) . ?
O2 Fe1 1.971(3) 2_665 ?
O3 C6 1.423(4) . ?
O4 C9 1.424(5) . ?
O5 C10 1.424(5) . ?
O6 C13 1.431(5) . ?
N1 C2B 1.415(6) . ?
N1 C4A 1.467(7) . ?
N1 C4B 1.551(5) . ?
N1 C2A 1.579(7) . ?
N2 C7 1.488(5) . ?
N2 C8 1.493(5) . ?
N3 C12 1.491(5) . ?
N3 C11 1.496(5) . ?
N4 C14 1.156(6) . ?
N5A C15A 1.144(11) . ?
N5B C15B 1.14(4) . ?
C1 C2A 1.464(7) . ?
C1 C2B 1.500(6) . ?
C4A C5 1.604(7) . ?
C4B C5 1.423(6) . ?
C6 C7 1.524(5) . ?
C8 C9 1.522(6) . ?
C10 C11 1.499(7) . ?
C12 C13 1.508(7) . ?
O1S C1S 1.411(5) . ?
O2S C2SB 1.447(8) . ?
O2S C2SA 1.452(8) . ?
O3SA C3SA 1.485(10) . ?
O3SB C3SB 1.402(9) . ?
O4S C4S 1.383(9) . ?

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 Fe1 O2 98.48(11) . 2_665 ?
O1 Fe1 O3 93.37(10) . . ?
O2 Fe1 O3 93.19(10) 2_665 . ?
O1 Fe1 O2 106.77(10) . . ?
O2 Fe1 O2 72.52(10) 2_665 . ?
O3 Fe1 O2 156.60(10) . . ?
O1 Fe1 O6 149.86(12) . . ?
O2 Fe1 O6 109.64(11) 2_665 . ?
O3 Fe1 O6 74.90(10) . . ?
O2 Fe1 O6 92.19(9) . . ?
O1 Fe1 N1 80.19(11) . . ?
O2 Fe1 N1 148.56(11) 2_665 . ?
O3 Fe1 N1 118.24(11) . . ?
O2 Fe1 N1 77.81(11) . . ?
O6 Fe1 N1 81.28(12) . . ?
N5A Cu1 N4 91.9(3) . . ?
N5A Cu1 O5 96.2(2) . . ?
N4 Cu1 O5 167.91(14) . . ?
N5A Cu1 O4 164.0(2) . . ?
N4 Cu1 O4 91.15(14) . . ?
O5 Cu1 O4 78.60(11) . . ?
N5A Cu1 N5B 16.8(7) . . ?
N4 Cu1 N5B 101.9(7) . . ?
O5 Cu1 N5B 84.1(7) . . ?
O4 Cu1 N5B 148.1(8) . . ?
N5A Cu1 O3SA 87.5(4) . . ?
N4 Cu1 O3SA 102.3(4) . . ?
O5 Cu1 O3SA 87.0(3) . . ?
O4 Cu1 O3SA 107.1(4) . . ?
N5B Cu1 O3SA 98.4(8) . . ?
N5A Cu1 O3SB 98.0(3) . . ?
N4 Cu1 O3SB 88.7(2) . . ?
O5 Cu1 O3SB 98.9(2) . . ?
O4 Cu1 O3SB 97.8(2) . . ?
N5B Cu1 O3SB 111.3(8) . . ?
O3SA Cu1 O3SB 16.8(3) . . ?
N5A Cu1 Co1 126.0(2) . . ?
N4 Cu1 Co1 126.32(12) . . ?
O5 Cu1 Co1 41.68(8) . . ?
O4 Cu1 Co1 42.23(8) . . ?
N5B Cu1 Co1 109.6(7) . . ?
O3SA Cu1 Co1 114.3(3) . . ?
O3SB Cu1 Co1 116.9(2) . . ?
O3 Co1 O5 178.81(12) . . ?
O3 Co1 O4 96.12(11) . . ?
O5 Co1 O4 82.68(13) . . ?
O3 Co1 O6 82.03(10) . . ?
O5 Co1 O6 98.01(11) . . ?
O4 Co1 O6 88.79(12) . . ?
O3 Co1 N3 93.83(12) . . ?
O5 Co1 N3 87.36(14) . . ?
O4 Co1 N3 168.69(13) . . ?
O6 Co1 N3 87.27(13) . . ?
O3 Co1 N2 87.52(12) . . ?
O5 Co1 N2 92.33(13) . . ?
O4 Co1 N2 87.31(12) . . ?
O6 Co1 N2 168.39(13) . . ?
N3 Co1 N2 98.50(14) . . ?
O3 Co1 Cu1 135.52(8) . . ?
O5 Co1 Cu1 43.44(9) . . ?
O4 Co1 Cu1 44.97(8) . . ?
O6 Co1 Cu1 77.45(9) . . ?
N3 Co1 Cu1 123.74(11) . . ?
N2 Co1 Cu1 107.07(10) . . ?
C1 O1 Fe1 117.9(2) . . ?
C5 O2 Fe1 133.4(2) . 2_665 ?
C5 O2 Fe1 118.9(2) . . ?
Fe1 O2 Fe1 107.48(10) 2_665 . ?
C6 O3 Co1 112.7(2) . . ?
C6 O3 Fe1 129.0(2) . . ?
Co1 O3 Fe1 100.84(11) . . ?
C9 O4 Co1 112.5(2) . . ?
C9 O4 Cu1 118.7(3) . . ?
Co1 O4 Cu1 92.80(12) . . ?
C10 O5 Co1 112.5(3) . . ?
C10 O5 Cu1 128.5(3) . . ?
Co1 O5 Cu1 94.87(12) . . ?
C13 O6 Co1 111.5(2) . . ?
C13 O6 Fe1 116.7(3) . . ?
Co1 O6 Fe1 96.70(10) . . ?
C2B N1 C4A 76.2(5) . . ?
C2B N1 C4B 115.4(4) . . ?
C4A N1 C4B 39.2(4) . . ?
C2B N1 C2A 38.1(4) . . ?
C4A N1 C2A 108.2(5) . . ?
C4B N1 C2A 143.7(5) . . ?
C2B N1 Fe1 105.9(3) . . ?
C4A N1 Fe1 115.4(3) . . ?
C4B N1 Fe1 102.3(3) . . ?
C2A N1 Fe1 108.9(3) . . ?
C7 N2 C8 115.5(3) . . ?
C7 N2 Co1 107.4(2) . . ?
C8 N2 Co1 107.0(2) . . ?
C12 N3 C11 115.2(3) . . ?
C12 N3 Co1 107.8(3) . . ?
C11 N3 Co1 106.7(3) . . ?
C14 N4 Cu1 173.5(4) . . ?
C15A N5A Cu1 174.7(7) . . ?
C15B N5B Cu1 173(3) . . ?
O1 C1 C2A 120.0(4) . . ?
O1 C1 C2B 110.4(3) . . ?
C2A C1 C2B 39.0(4) . . ?
C1 C2A N1 103.5(5) . . ?
N1 C2B C1 110.2(4) . . ?
N1 C4A C5 105.9(5) . . ?
C5 C4B N1 111.1(4) . . ?
O2 C5 C4B 110.8(4) . . ?
O2 C5 C4A 110.5(4) . . ?
C4B C5 C4A 38.7(4) . . ?
O3 C6 C7 106.8(3) . . ?
N2 C7 C6 109.8(3) . . ?
N2 C8 C9 108.5(3) . . ?
O4 C9 C8 109.0(3) . . ?
O5 C10 C11 106.7(3) . . ?
N3 C11 C10 110.2(3) . . ?
N3 C12 C13 108.7(4) . . ?
O6 C13 C12 108.5(3) . . ?
N4 C14 S1 178.8(4) . . ?
N5A C15A S2A 178.9(7) . . ?
N5B C15B S2B 180(2) . . ?
C2SB O2S C2SA 44.2(7) . . ?
C3SA O3SA Cu1 120.5(11) . . ?
C3SB O3SB Cu1 130.1(8) . . ?

_diffrn_measured_fraction_theta_max 0.814
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.958
_refine_diff_density_max         1.284
_refine_diff_density_min         -1.605
_refine_diff_density_rms         0.108