# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2013

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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data_koko381b
#TrackingRef 'KOKO381B.CIF'




_audit_creation_method           SHELXL-97

_chemical_name_systematic        
;

?

;

_chemical_name_common            ?

_chemical_melting_point          ?

_chemical_formula_moiety         'C44 H50 Cu2 Fe2 N4 O16, 10(C2 H6 O S)'

_chemical_formula_sum            'C64 H110 Cu2 Fe2 N4 O26 S10'

_chemical_formula_weight         1910.94



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'
S S 0.1246 0.1234 '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                   12.8911(4)

_cell_length_b                   13.6193(4)

_cell_length_c                   13.7806(4)

_cell_angle_alpha                70.429(3)

_cell_angle_beta                 65.864(3)

_cell_angle_gamma                85.283(2)

_cell_volume                     2076.14(11)

_cell_formula_units_Z            1

_cell_measurement_temperature    100(2)

_cell_measurement_reflns_used    600

_cell_measurement_theta_min      3.2

_cell_measurement_theta_max      32



_exptl_crystal_description       ?

_exptl_crystal_colour            ?

_exptl_crystal_size_max          0.30

_exptl_crystal_size_mid          0.20

_exptl_crystal_size_min          0.20

_exptl_crystal_density_meas      ?

_exptl_crystal_density_diffrn    1.528

_exptl_crystal_density_method    'not measured'

_exptl_crystal_F_000             1000

_exptl_absorpt_coefficient_mu    1.175

_exptl_absorpt_correction_type   multi-scan

_exptl_absorpt_correction_T_min  0.7195

_exptl_absorpt_correction_T_max  0.7990

_exptl_absorpt_process_details   
;

CrysAlis RED, Oxford Diffraction Ltd., 2007,

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  'Oxford Diffraction Xcalibur/Sapphire3'

_diffrn_measurement_method       '\w scans'

_diffrn_detector_area_resol_mean 16.1827

_diffrn_standards_number         2

_diffrn_standards_interval_count 50

_diffrn_standards_interval_time  ?

_diffrn_standards_decay_%        1

_diffrn_reflns_number            24097

_diffrn_reflns_av_R_equivalents  0.0565

_diffrn_reflns_av_sigmaI/netI    0.1446

_diffrn_reflns_limit_h_min       -18

_diffrn_reflns_limit_h_max       17

_diffrn_reflns_limit_k_min       -19

_diffrn_reflns_limit_k_max       18

_diffrn_reflns_limit_l_min       -19

_diffrn_reflns_limit_l_max       19

_diffrn_reflns_theta_min         2.96

_diffrn_reflns_theta_max         30.00

_reflns_number_total             11889

_reflns_number_gt                6589

_reflns_threshold_expression     >2sigma(I)



_computing_data_collection       
;

CrysAlis CCD, Oxford Diffraction Ltd., 2007

;

_computing_cell_refinement       
;

CrysAlis RED, Oxford Diffraction Ltd., 2007

;

_computing_data_reduction        
;

CrysAlis RED, Oxford Diffraction Ltd., 2007

;

_computing_structure_solution    'SHELXTL (Sheldrick, 1998)'

_computing_structure_refinement  'SHELXTL (Sheldrick, 1998)'

_computing_molecular_graphics    'SHELXTL (Sheldrick, 1998)'

_computing_publication_material  'SHELXTL (Sheldrick, 1998)'





_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^)+(0.0106P)^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         11889

_refine_ls_number_parameters     525

_refine_ls_number_restraints     13

_refine_ls_R_factor_all          0.0951

_refine_ls_R_factor_gt           0.0408

_refine_ls_wR_factor_ref         0.0533

_refine_ls_wR_factor_gt          0.0482

_refine_ls_goodness_of_fit_ref   0.763

_refine_ls_restrained_S_all      0.763

_refine_ls_shift/su_max          0.002

_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 0.69747(2) 0.676649(19) 0.55015(2) 0.01189(7) Uani 1 1 d . . .
Fe1 Fe 0.53055(3) 0.61493(2) 0.47806(3) 0.01021(7) Uani 1 1 d . . .
S1 S 0.31407(6) 0.68637(5) 0.04246(5) 0.02407(15) Uani 1 1 d . . .
O1 O 0.70540(13) 0.66378(11) 0.68686(12) 0.0170(3) Uani 1 1 d . . .
N1 N 0.81440(15) 0.78705(12) 0.45553(14) 0.0115(4) Uani 1 1 d . . .
O1S O 0.36184(15) 0.74943(12) 0.08739(14) 0.0324(4) Uani 1 1 d . . .
C1 C 0.77544(18) 0.72138(16) 0.69696(18) 0.0141(5) Uani 1 1 d . . .
C1S C 0.2172(2) 0.58579(19) 0.1599(2) 0.0341(6) Uani 1 1 d . . .
H1SB H 0.1490 0.6169 0.2005 0.051 Uiso 1 1 calc R . .
H1SC H 0.2539 0.5493 0.2107 0.051 Uiso 1 1 calc R . .
H1SD H 0.1955 0.5361 0.1329 0.051 Uiso 1 1 calc R . .
S2 S 0.92937(6) 0.37126(5) 0.10109(6) 0.02799(15) Uani 1 1 d . . .
O2 O 0.68184(12) 0.68977(10) 0.41267(12) 0.0138(3) Uani 1 1 d . . .
N2 N 0.51095(15) 0.64423(13) 0.32574(14) 0.0114(4) Uani 1 1 d . . .
C2 C 0.76886(19) 0.70404(16) 0.80689(18) 0.0166(5) Uani 1 1 d . . .
H2A H 0.7156 0.6519 0.8691 0.020 Uiso 1 1 calc R . .
C2S C 0.4223(2) 0.60550(18) -0.0089(2) 0.0289(6) Uani 1 1 d . . .
H2SA H 0.4852 0.6485 -0.0763 0.043 Uiso 1 1 calc R . .
H2SB H 0.3915 0.5547 -0.0281 0.043 Uiso 1 1 calc R . .
H2SC H 0.4503 0.5685 0.0491 0.043 Uiso 1 1 calc R . .
O2S O 0.86584(17) 0.46372(14) 0.06839(17) 0.0570(6) Uani 1 1 d . . .
S3 S 0.82828(6) 0.96633(5) -0.04819(5) 0.02743(15) Uani 1 1 d . . .
O3 O 1.03248(13) 0.76004(12) 0.28856(14) 0.0297(4) Uani 1 1 d . . .
H3A H 1.0294 0.7213 0.3517 0.045 Uiso 1 1 calc R . .
O3S O 0.85987(15) 0.87590(12) 0.02973(15) 0.0351(4) Uani 1 1 d . . .
C3 C 0.83772(19) 0.76091(16) 0.82529(19) 0.0187(5) Uani 1 1 d . . .
H3B H 0.8310 0.7475 0.8999 0.022 Uiso 1 1 calc R . .
C3S C 0.9911(2) 0.3280(2) -0.0179(2) 0.0369(7) Uani 1 1 d . . .
H3SB H 1.0536 0.3777 -0.0778 0.055 Uiso 1 1 calc R . .
H3SC H 0.9330 0.3234 -0.0454 0.055 Uiso 1 1 calc R . .
H3SD H 1.0204 0.2591 0.0038 0.055 Uiso 1 1 calc R . .
S4A S 0.94653(7) 0.44538(6) 0.43032(6) 0.0193(2) Uani 0.7652(16) 1 d PD A 1
O4SA O 1.0154(4) 0.3828(5) 0.4927(4) 0.0242(11) Uani 0.7652(16) 1 d PD A 1
O4 O 0.81035(14) 1.00187(11) 0.32462(13) 0.0236(4) Uani 1 1 d . . .
H4A H 0.7578 1.0218 0.3027 0.035 Uiso 1 1 calc R . .
C4 C 0.9176(2) 0.83818(17) 0.73624(19) 0.0195(5) Uani 1 1 d . . .
H4B H 0.9650 0.8772 0.7496 0.023 Uiso 1 1 calc R . .
C4S C 0.8228(2) 0.2671(2) 0.1903(2) 0.0408(7) Uani 1 1 d . . .
H4SB H 0.7788 0.2782 0.2626 0.061 Uiso 1 1 calc R . .
H4SC H 0.8592 0.2007 0.2032 0.061 Uiso 1 1 calc R . .
H4SD H 0.7718 0.2652 0.1542 0.061 Uiso 1 1 calc R . .
S4B S 0.8966(2) 0.3605(2) 0.4753(2) 0.0200(7) Uani 0.2348(16) 1 d PDU A 2
O4SB O 0.9853(13) 0.3597(19) 0.5200(14) 0.030(4) Uani 0.2348(16) 1 d PDU A 2
S5A S 0.44883(6) 0.85822(5) 0.74822(6) 0.0265(2) Uani 0.9429(19) 1 d P B 3
S5B S 0.4744(12) 0.9526(12) 0.6912(13) 0.048(4) Uani 0.0571(19) 1 d PU B 4
O5 O 0.44546(12) 0.73541(10) 0.49570(12) 0.0155(3) Uani 1 1 d . . .
C5 C 0.92598(19) 0.85649(16) 0.62913(19) 0.0153(5) Uani 1 1 d . . .
H5A H 0.9806 0.9084 0.5681 0.018 Uiso 1 1 calc R . .
O5S O 0.35906(16) 0.93480(14) 0.74998(16) 0.0432(5) Uani 1 1 d U . .
C5S C 0.6772(2) 0.9597(2) 0.0057(3) 0.0478(8) Uani 1 1 d . . .
H5SA H 0.6505 0.8997 -0.0038 0.072 Uiso 1 1 calc R . .
H5SB H 0.6521 1.0240 -0.0352 0.072 Uiso 1 1 calc R . .
H5SC H 0.6457 0.9519 0.0860 0.072 Uiso 1 1 calc R . .
O6 O 0.68042(13) 0.56937(11) 0.06916(12) 0.0212(4) Uani 1 1 d . . .
H6A H 0.7373 0.5434 0.0811 0.032 Uiso 1 1 calc R . .
C6 C 0.85551(18) 0.80022(16) 0.60701(18) 0.0139(5) Uani 1 1 d . . .
C6S C 0.8463(2) 1.08006(17) -0.0178(2) 0.0298(6) Uani 1 1 d . . .
H6SA H 0.9277 1.0963 -0.0423 0.045 Uiso 1 1 calc R . .
H6SB H 0.8071 1.0670 0.0635 0.045 Uiso 1 1 calc R . .
H6SC H 0.8141 1.1392 -0.0578 0.045 Uiso 1 1 calc R . .
C7SA C 0.9008(3) 0.3568(2) 0.3833(3) 0.0293(8) Uani 0.7652(16) 1 d P A 1
H7SA H 0.9662 0.3411 0.3231 0.044 Uiso 0.7652(16) 1 calc PR A 1
H7SB H 0.8436 0.3885 0.3544 0.044 Uiso 0.7652(16) 1 calc PR A 1
H7SC H 0.8674 0.2921 0.4463 0.044 Uiso 0.7652(16) 1 calc PR A 1
O7 O 0.39843(12) 0.50948(10) 0.57013(11) 0.0107(3) Uani 1 1 d . . .
C7 C 0.87249(18) 0.82795(15) 0.49049(18) 0.0135(5) Uani 1 1 d . . .
H7A H 0.9308 0.8801 0.4359 0.016 Uiso 1 1 calc R . .
C7SB C 0.9619(10) 0.4444(8) 0.3312(9) 0.033(2) Uani 0.2348(16) 1 d PU A 2
H7SD H 1.0147 0.4052 0.2854 0.050 Uiso 0.2348(16) 1 calc PR A 2
H7SE H 1.0038 0.5038 0.3267 0.050 Uiso 0.2348(16) 1 calc PR A 2
H7SF H 0.9029 0.4699 0.3029 0.050 Uiso 0.2348(16) 1 calc PR A 2
O8 O 0.57011(12) 0.57656(10) 0.61119(11) 0.0121(3) Uani 1 1 d . . .
C8 C 0.83658(18) 0.81726(15) 0.33483(17) 0.0128(5) Uani 1 1 d . . .
C8S C 0.8084(2) 0.45230(19) 0.5337(2) 0.0303(6) Uani 1 1 d U . .
H8SA H 0.7501 0.4303 0.5155 0.046 Uiso 0.7652(16) 1 calc PR A 1
H8SB H 0.7978 0.5243 0.5341 0.046 Uiso 0.7652(16) 1 calc PR A 1
H8SC H 0.8017 0.4062 0.6082 0.046 Uiso 0.7652(16) 1 calc PR A 1
H8SD H 0.8192 0.5195 0.4738 0.046 Uiso 0.2348(16) 1 d PR A 2
H8SE H 0.8298 0.4612 0.5910 0.046 Uiso 0.2348(16) 1 d PR A 2
H8SF H 0.7283 0.4267 0.5684 0.046 Uiso 0.2348(16) 1 d PR A 2
C9 C 0.72451(18) 0.79036(15) 0.33302(17) 0.0142(5) Uani 1 1 d . . .
H9A H 0.6687 0.8426 0.3524 0.017 Uiso 1 1 calc R . .
H9B H 0.7377 0.7910 0.2568 0.017 Uiso 1 1 calc R . .
C9S C 0.5454(2) 0.8878(2) 0.6046(2) 0.0328(6) Uani 1 1 d U . .
H9SA H 0.5836 0.8249 0.5929 0.049 Uiso 0.9429(19) 1 calc PR B 3
H9SB H 0.6024 0.9424 0.5854 0.049 Uiso 0.9429(19) 1 calc PR B 3
H9SC H 0.5035 0.9125 0.5564 0.049 Uiso 0.9429(19) 1 calc PR B 3
H9SD H 0.5857 0.8333 0.6400 0.049 Uiso 0.0571(19) 1 d PR B 4
H9SE H 0.6006 0.9361 0.5345 0.049 Uiso 0.0571(19) 1 d PR B 4
H9SF H 0.4923 0.8557 0.5879 0.049 Uiso 0.0571(19) 1 d PR B 4
C10 C 0.92787(19) 0.74967(17) 0.28222(19) 0.0188(5) Uani 1 1 d . . .
H10A H 0.8988 0.6756 0.3204 0.023 Uiso 1 1 calc R . .
H10B H 0.9413 0.7680 0.2020 0.023 Uiso 1 1 calc R . .
C10S C 0.5378(2) 0.9016(2) 0.7981(2) 0.0349(6) Uani 1 1 d U . .
H10C H 0.6129 0.8737 0.7713 0.052 Uiso 0.9429(19) 1 calc PR B 3
H10D H 0.5034 0.8770 0.8807 0.052 Uiso 0.9429(19) 1 calc PR B 3
H10E H 0.5459 0.9781 0.7698 0.052 Uiso 0.9429(19) 1 calc PR B 3
H10F H 0.5912 0.8490 0.7782 0.052 Uiso 0.0571(19) 1 d PR B 4
H10G H 0.4773 0.8699 0.8732 0.052 Uiso 0.0571(19) 1 d PR B 4
H10H H 0.5783 0.9592 0.7983 0.052 Uiso 0.0571(19) 1 d PR B 4
C11 C 0.87592(19) 0.93284(16) 0.26962(18) 0.0168(5) Uani 1 1 d . . .
H11A H 0.9563 0.9429 0.2568 0.020 Uiso 1 1 calc R . .
H11B H 0.8730 0.9512 0.1950 0.020 Uiso 1 1 calc R . .
C12 C 0.37867(18) 0.78875(16) 0.44826(18) 0.0140(5) Uani 1 1 d . . .
C13 C 0.30755(19) 0.86023(16) 0.49433(19) 0.0180(5) Uani 1 1 d . . .
H13A H 0.3096 0.8700 0.5586 0.022 Uiso 1 1 calc R . .
C14 C 0.2354(2) 0.91602(17) 0.4488(2) 0.0226(5) Uani 1 1 d . . .
H14A H 0.1891 0.9640 0.4818 0.027 Uiso 1 1 calc R . .
C15 C 0.2289(2) 0.90375(17) 0.3554(2) 0.0234(6) Uani 1 1 d . . .
H15A H 0.1777 0.9418 0.3251 0.028 Uiso 1 1 calc R . .
C16 C 0.29825(19) 0.83508(16) 0.30768(19) 0.0195(5) Uani 1 1 d . . .
H16A H 0.2946 0.8265 0.2435 0.023 Uiso 1 1 calc R . .
C17 C 0.37433(19) 0.77744(15) 0.35124(18) 0.0153(5) Uani 1 1 d . . .
C18 C 0.44120(18) 0.70637(16) 0.29537(18) 0.0134(5) Uani 1 1 d . . .
H18A H 0.4327 0.7057 0.2303 0.016 Uiso 1 1 calc R . .
C19 C 0.56738(18) 0.57268(15) 0.26149(17) 0.0105(4) Uani 1 1 d . . .
C20 C 0.62993(18) 0.63392(16) 0.13565(17) 0.0154(5) Uani 1 1 d . . .
H20A H 0.5753 0.6769 0.1085 0.018 Uiso 1 1 calc R . .
H20B H 0.6899 0.6819 0.1257 0.018 Uiso 1 1 calc R . .
C21 C 0.34766(18) 0.48304(16) 0.68919(17) 0.0128(5) Uani 1 1 d . . .
H21A H 0.2781 0.4367 0.7210 0.015 Uiso 1 1 calc R . .
H21B H 0.3255 0.5471 0.7096 0.015 Uiso 1 1 calc R . .
C22 C 0.52040(18) 0.50857(15) 0.72152(17) 0.0124(5) Uani 1 1 d . . .
H22A H 0.4824 0.5497 0.7722 0.015 Uiso 1 1 calc R . .
H22B H 0.5810 0.4715 0.7433 0.015 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 0.01441(16) 0.01170(14) 0.01078(15) -0.00338(12) -0.00616(13) -0.00129(11)
Fe1 0.01369(19) 0.00949(16) 0.00974(16) -0.00423(14) -0.00622(15) 0.00115(13)
S1 0.0338(4) 0.0232(3) 0.0289(4) -0.0159(3) -0.0223(3) 0.0135(3)
O1 0.0194(9) 0.0184(8) 0.0150(8) -0.0037(7) -0.0091(7) -0.0049(7)
N1 0.0147(10) 0.0110(9) 0.0099(9) -0.0037(8) -0.0065(8) 0.0039(7)
O1S 0.0434(12) 0.0325(10) 0.0402(11) -0.0252(9) -0.0269(10) 0.0139(8)
C1 0.0134(12) 0.0175(12) 0.0150(12) -0.0085(10) -0.0071(10) 0.0027(9)
C1S 0.0303(17) 0.0409(16) 0.0349(16) -0.0154(14) -0.0161(14) 0.0101(13)
S2 0.0323(4) 0.0166(3) 0.0300(4) -0.0065(3) -0.0089(3) 0.0024(3)
O2 0.0191(9) 0.0103(8) 0.0138(8) -0.0032(7) -0.0085(7) -0.0019(6)
N2 0.0127(10) 0.0113(9) 0.0088(9) -0.0031(8) -0.0031(8) -0.0007(7)
C2 0.0168(13) 0.0193(12) 0.0153(12) -0.0051(10) -0.0084(10) 0.0010(9)
C2S 0.0364(17) 0.0298(15) 0.0346(16) -0.0223(13) -0.0210(14) 0.0142(12)
O2S 0.0360(13) 0.0233(10) 0.0599(14) 0.0022(10) 0.0153(10) 0.0137(9)
S3 0.0351(4) 0.0230(3) 0.0216(3) -0.0094(3) -0.0085(3) 0.0076(3)
O3 0.0160(10) 0.0420(11) 0.0296(10) -0.0178(9) -0.0033(8) 0.0037(8)
O3S 0.0406(12) 0.0222(9) 0.0387(11) -0.0084(9) -0.0157(10) 0.0120(8)
C3 0.0231(14) 0.0219(13) 0.0194(13) -0.0105(11) -0.0145(11) 0.0061(10)
C3S 0.0380(18) 0.0412(17) 0.0440(18) -0.0274(15) -0.0208(15) 0.0176(13)
S4A 0.0214(5) 0.0146(4) 0.0206(5) -0.0050(4) -0.0087(4) 0.0050(3)
O4SA 0.015(2) 0.028(2) 0.034(3) -0.014(2) -0.012(2) 0.0107(19)
O4 0.0365(11) 0.0147(8) 0.0249(9) -0.0083(8) -0.0169(8) 0.0051(7)
C4 0.0226(14) 0.0196(13) 0.0257(14) -0.0119(11) -0.0157(12) 0.0032(10)
C4S 0.0418(19) 0.0295(15) 0.0462(19) 0.0003(14) -0.0214(16) -0.0083(13)
S4B 0.0197(15) 0.0168(14) 0.0255(15) -0.0076(11) -0.0110(12) 0.0032(9)
O4SB 0.011(6) 0.051(12) 0.027(6) -0.016(6) -0.006(6) 0.007(5)
S5A 0.0196(4) 0.0239(4) 0.0318(4) -0.0055(4) -0.0092(3) 0.0002(3)
S5B 0.035(7) 0.056(11) 0.051(9) -0.019(8) -0.015(6) 0.001(6)
O5 0.0211(9) 0.0119(8) 0.0179(8) -0.0073(7) -0.0112(8) 0.0057(6)
C5 0.0151(13) 0.0132(11) 0.0209(13) -0.0062(10) -0.0104(11) 0.0025(9)
O5S 0.0258(12) 0.0618(13) 0.0462(13) -0.0278(11) -0.0143(10) 0.0209(10)
C5S 0.041(2) 0.0463(19) 0.054(2) -0.0128(17) -0.0204(17) 0.0032(15)
O6 0.0218(10) 0.0280(9) 0.0130(8) -0.0097(8) -0.0041(8) 0.0014(7)
C6 0.0195(13) 0.0116(11) 0.0146(12) -0.0054(10) -0.0101(10) 0.0027(9)
C6S 0.0378(17) 0.0229(14) 0.0267(15) -0.0092(12) -0.0116(13) 0.0078(12)
C7SA 0.032(2) 0.031(2) 0.038(2) -0.0210(18) -0.0208(18) 0.0117(16)
O7 0.0148(9) 0.0102(7) 0.0085(8) -0.0036(6) -0.0060(7) 0.0018(6)
C7 0.0118(12) 0.0095(11) 0.0156(12) -0.0022(10) -0.0040(10) 0.0034(9)
C7SB 0.038(7) 0.029(6) 0.025(2) -0.006(2) -0.008(3) 0.010(5)
O8 0.0169(9) 0.0128(8) 0.0073(8) -0.0025(6) -0.0060(7) -0.0011(6)
C8 0.0154(13) 0.0137(11) 0.0092(11) -0.0059(10) -0.0030(10) 0.0002(9)
C8S 0.0226(15) 0.0307(14) 0.0334(15) -0.0131(12) -0.0071(12) 0.0116(10)
C9 0.0185(13) 0.0134(11) 0.0092(11) -0.0016(9) -0.0051(10) -0.0032(9)
C9S 0.0297(16) 0.0349(15) 0.0404(17) -0.0209(14) -0.0139(14) 0.0017(12)
C10 0.0180(13) 0.0204(12) 0.0188(13) -0.0091(11) -0.0064(11) 0.0020(10)
C10S 0.0261(16) 0.0471(17) 0.0378(16) -0.0204(14) -0.0157(14) 0.0117(13)
C11 0.0214(13) 0.0150(12) 0.0136(12) -0.0031(10) -0.0074(11) -0.0025(9)
C12 0.0165(13) 0.0101(11) 0.0126(11) -0.0005(9) -0.0053(10) -0.0025(9)
C13 0.0187(14) 0.0130(12) 0.0184(12) -0.0039(10) -0.0040(11) -0.0039(9)
C14 0.0185(14) 0.0148(12) 0.0329(15) -0.0115(12) -0.0069(12) 0.0047(10)
C15 0.0207(14) 0.0176(13) 0.0334(15) -0.0047(12) -0.0162(12) 0.0055(10)
C16 0.0192(14) 0.0188(12) 0.0218(13) -0.0071(11) -0.0095(11) 0.0031(10)
C17 0.0176(13) 0.0089(11) 0.0189(12) -0.0023(10) -0.0088(11) 0.0005(9)
C18 0.0127(12) 0.0164(11) 0.0100(11) -0.0029(9) -0.0043(10) -0.0026(9)
C19 0.0112(12) 0.0122(11) 0.0081(11) -0.0038(9) -0.0036(9) 0.0007(8)
C20 0.0143(13) 0.0177(12) 0.0129(12) -0.0041(10) -0.0048(10) -0.0001(9)
C21 0.0114(12) 0.0132(11) 0.0117(11) -0.0055(9) -0.0014(10) -0.0005(9)
C22 0.0151(12) 0.0139(11) 0.0086(11) -0.0042(9) -0.0043(10) -0.0029(9)



_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 1.8772(13) . ?
Cu1 N1 1.9196(17) . ?
Cu1 O8 1.9319(13) . ?
Cu1 O2 1.9342(13) . ?
Cu1 Fe1 2.9881(3) . ?
Fe1 O5 1.9256(14) . ?
Fe1 O2 1.9821(14) . ?
Fe1 O8 1.9944(13) . ?
Fe1 O7 1.9969(14) . ?
Fe1 O7 2.0375(13) 2_666 ?
Fe1 N2 2.1179(16) . ?
S1 O1S 1.5018(14) . ?
S1 C2S 1.767(2) . ?
S1 C1S 1.789(3) . ?
O1 C1 1.320(2) . ?
N1 C7 1.283(2) . ?
N1 C8 1.480(2) . ?
C1 C6 1.414(3) . ?
C1 C2 1.420(3) . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
C1S H1SD 0.9800 . ?
S2 O2S 1.4871(19) . ?
S2 C3S 1.782(2) . ?
S2 C4S 1.784(3) . ?
O2 C9 1.417(2) . ?
N2 C18 1.283(3) . ?
N2 C19 1.482(2) . ?
C2 C3 1.371(3) . ?
C2 H2A 0.9500 . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 0.9800 . ?
S3 O3S 1.4916(17) . ?
S3 C5S 1.775(3) . ?
S3 C6S 1.790(2) . ?
O3 C10 1.408(2) . ?
O3 H3A 0.8400 . ?
C3 C4 1.397(3) . ?
C3 H3B 0.9500 . ?
C3S H3SB 0.9800 . ?
C3S H3SC 0.9800 . ?
C3S H3SD 0.9800 . ?
S4A O4SA 1.504(4) . ?
S4A C7SA 1.782(3) . ?
S4A C8S 1.788(3) . ?
S4A H8SD 1.8446 . ?
O4 C11 1.413(2) . ?
O4 H4A 0.8400 . ?
C4 C5 1.371(3) . ?
C4 H4B 0.9500 . ?
C4S H4SB 0.9800 . ?
C4S H4SC 0.9800 . ?
C4S H4SD 0.9800 . ?
S4B O4SB 1.502(8) . ?
S4B C8S 1.788(4) . ?
S4B C7SB 1.797(11) . ?
S5A O5S 1.4911(18) . ?
S5A C9S 1.778(3) . ?
S5A C10S 1.779(2) . ?
S5B O5S 1.367(14) . ?
S5B C9S 1.649(15) . ?
S5B C10S 1.878(14) . ?
O5 C12 1.317(2) . ?
C5 C6 1.415(3) . ?
C5 H5A 0.9500 . ?
C5S H5SA 0.9800 . ?
C5S H5SB 0.9800 . ?
C5S H5SC 0.9800 . ?
O6 C20 1.412(2) . ?
O6 H6A 0.8400 . ?
C6 C7 1.445(3) . ?
C6S H6SA 0.9800 . ?
C6S H6SB 0.9800 . ?
C6S H6SC 0.9800 . ?
C7SA H7SA 0.9800 . ?
C7SA H7SB 0.9800 . ?
C7SA H7SC 0.9800 . ?
O7 C21 1.419(2) . ?
O7 Fe1 2.0375(13) 2_666 ?
C7 H7A 0.9500 . ?
C7SB H7SD 0.9800 . ?
C7SB H7SE 0.9800 . ?
C7SB H7SF 0.9800 . ?
O8 C22 1.392(2) . ?
C8 C10 1.526(3) . ?
C8 C9 1.531(3) . ?
C8 C11 1.534(3) . ?
C8S H8SA 0.9800 . ?
C8S H8SB 0.9800 . ?
C8S H8SC 0.9800 . ?
C8S H8SD 0.9800 . ?
C8S H8SE 0.9800 . ?
C8S H8SF 0.9801 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9S H9SA 0.9800 . ?
C9S H9SB 0.9800 . ?
C9S H9SC 0.9800 . ?
C9S H9SD 0.9800 . ?
C9S H9SE 0.9800 . ?
C9S H9SF 0.9799 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10S H10C 0.9800 . ?
C10S H10D 0.9800 . ?
C10S H10E 0.9800 . ?
C10S H10F 0.9800 . ?
C10S H10G 0.9799 . ?
C10S H10H 0.9800 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.408(3) . ?
C12 C17 1.419(3) . ?
C13 C14 1.370(3) . ?
C13 H13A 0.9500 . ?
C14 C15 1.388(3) . ?
C14 H14A 0.9500 . ?
C15 C16 1.379(3) . ?
C15 H15A 0.9500 . ?
C16 C17 1.406(3) . ?
C16 H16A 0.9500 . ?
C17 C18 1.446(3) . ?
C18 H18A 0.9500 . ?
C19 C20 1.533(3) . ?
C19 C21 1.538(3) 2_666 ?
C19 C22 1.541(3) 2_666 ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C19 1.538(3) 2_666 ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C19 1.541(3) 2_666 ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?



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 N1 97.07(6) . . ?
O1 Cu1 O8 97.46(6) . . ?
N1 Cu1 O8 164.90(6) . . ?
O1 Cu1 O2 177.39(7) . . ?
N1 Cu1 O2 84.75(6) . . ?
O8 Cu1 O2 80.60(6) . . ?
O1 Cu1 Fe1 136.84(5) . . ?
N1 Cu1 Fe1 123.67(5) . . ?
O8 Cu1 Fe1 41.23(4) . . ?
O2 Cu1 Fe1 40.87(4) . . ?
O5 Fe1 O2 94.94(6) . . ?
O5 Fe1 O8 99.92(5) . . ?
O2 Fe1 O8 77.93(5) . . ?
O5 Fe1 O7 96.54(6) . . ?
O2 Fe1 O7 163.54(6) . . ?
O8 Fe1 O7 88.49(6) . . ?
O5 Fe1 O7 164.65(5) . 2_666 ?
O2 Fe1 O7 91.71(6) . 2_666 ?
O8 Fe1 O7 94.99(5) . 2_666 ?
O7 Fe1 O7 80.13(6) . 2_666 ?
O5 Fe1 N2 87.93(6) . . ?
O2 Fe1 N2 97.80(6) . . ?
O8 Fe1 N2 171.30(7) . . ?
O7 Fe1 N2 94.36(6) . . ?
O7 Fe1 N2 77.46(6) 2_666 . ?
O5 Fe1 Cu1 91.42(4) . . ?
O2 Fe1 Cu1 39.68(4) . . ?
O8 Fe1 Cu1 39.67(4) . . ?
O7 Fe1 Cu1 128.08(4) . . ?
O7 Fe1 Cu1 102.46(4) 2_666 . ?
N2 Fe1 Cu1 137.27(5) . . ?
O1S S1 C2S 106.18(10) . . ?
O1S S1 C1S 107.96(10) . . ?
C2S S1 C1S 97.48(12) . . ?
C1 O1 Cu1 124.37(13) . . ?
C7 N1 C8 122.37(17) . . ?
C7 N1 Cu1 124.54(14) . . ?
C8 N1 Cu1 113.00(11) . . ?
O1 C1 C6 125.11(18) . . ?
O1 C1 C2 117.57(19) . . ?
C6 C1 C2 117.31(17) . . ?
S1 C1S H1SB 109.5 . . ?
S1 C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
S1 C1S H1SD 109.5 . . ?
H1SB C1S H1SD 109.5 . . ?
H1SC C1S H1SD 109.5 . . ?
O2S S2 C3S 106.04(12) . . ?
O2S S2 C4S 105.03(12) . . ?
C3S S2 C4S 97.99(13) . . ?
C9 O2 Cu1 109.80(10) . . ?
C9 O2 Fe1 131.42(11) . . ?
Cu1 O2 Fe1 99.45(7) . . ?
C18 N2 C19 118.22(16) . . ?
C18 N2 Fe1 125.06(14) . . ?
C19 N2 Fe1 115.75(12) . . ?
C3 C2 C1 121.5(2) . . ?
C3 C2 H2A 119.3 . . ?
C1 C2 H2A 119.3 . . ?
S1 C2S H2SA 109.5 . . ?
S1 C2S H2SB 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
S1 C2S H2SC 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
O3S S3 C5S 106.68(12) . . ?
O3S S3 C6S 106.93(10) . . ?
C5S S3 C6S 97.62(13) . . ?
C10 O3 H3A 109.5 . . ?
C2 C3 C4 121.2(2) . . ?
C2 C3 H3B 119.4 . . ?
C4 C3 H3B 119.4 . . ?
S2 C3S H3SB 109.5 . . ?
S2 C3S H3SC 109.5 . . ?
H3SB C3S H3SC 109.5 . . ?
S2 C3S H3SD 109.5 . . ?
H3SB C3S H3SD 109.5 . . ?
H3SC C3S H3SD 109.5 . . ?
O4SA S4A C7SA 105.3(3) . . ?
O4SA S4A C8S 107.2(2) . . ?
C7SA S4A C8S 95.11(14) . . ?
O4SA S4A H8SD 132.0 . . ?
C7SA S4A H8SD 102.2 . . ?
C8S S4A H8SD 31.3 . . ?
C11 O4 H4A 109.5 . . ?
C5 C4 C3 118.61(18) . . ?
C5 C4 H4B 120.7 . . ?
C3 C4 H4B 120.7 . . ?
S2 C4S H4SB 109.5 . . ?
S2 C4S H4SC 109.5 . . ?
H4SB C4S H4SC 109.5 . . ?
S2 C4S H4SD 109.5 . . ?
H4SB C4S H4SD 109.5 . . ?
H4SC C4S H4SD 109.5 . . ?
O4SB S4B C8S 97.6(11) . . ?
O4SB S4B C7SB 103.7(7) . . ?
C8S S4B C7SB 98.4(4) . . ?
O5S S5A C9S 106.18(12) . . ?
O5S S5A C10S 105.76(11) . . ?
C9S S5A C10S 98.61(12) . . ?
O5S S5B C9S 120.3(9) . . ?
O5S S5B C10S 106.2(9) . . ?
C9S S5B C10S 99.6(8) . . ?
C12 O5 Fe1 132.18(12) . . ?
C4 C5 C6 121.8(2) . . ?
C4 C5 H5A 119.1 . . ?
C6 C5 H5A 119.1 . . ?
S5B O5S S5A 51.6(6) . . ?
S3 C5S H5SA 109.5 . . ?
S3 C5S H5SB 109.5 . . ?
H5SA C5S H5SB 109.5 . . ?
S3 C5S H5SC 109.5 . . ?
H5SA C5S H5SC 109.5 . . ?
H5SB C5S H5SC 109.5 . . ?
C20 O6 H6A 109.5 . . ?
C1 C6 C5 119.58(18) . . ?
C1 C6 C7 124.25(17) . . ?
C5 C6 C7 116.17(19) . . ?
S3 C6S H6SA 109.5 . . ?
S3 C6S H6SB 109.5 . . ?
H6SA C6S H6SB 109.5 . . ?
S3 C6S H6SC 109.5 . . ?
H6SA C6S H6SC 109.5 . . ?
H6SB C6S H6SC 109.5 . . ?
S4A C7SA H7SA 109.5 . . ?
S4A C7SA H7SB 109.5 . . ?
H7SA C7SA H7SB 109.5 . . ?
S4A C7SA H7SC 109.5 . . ?
H7SA C7SA H7SC 109.5 . . ?
H7SB C7SA H7SC 109.5 . . ?
C21 O7 Fe1 119.99(11) . . ?
C21 O7 Fe1 111.79(11) . 2_666 ?
Fe1 O7 Fe1 99.87(6) . 2_666 ?
N1 C7 C6 124.61(19) . . ?
N1 C7 H7A 117.7 . . ?
C6 C7 H7A 117.7 . . ?
S4B C7SB H7SD 109.5 . . ?
S4B C7SB H7SE 109.5 . . ?
H7SD C7SB H7SE 109.5 . . ?
S4B C7SB H7SF 109.5 . . ?
H7SD C7SB H7SF 109.5 . . ?
H7SE C7SB H7SF 109.5 . . ?
C22 O8 Cu1 126.35(10) . . ?
C22 O8 Fe1 134.23(11) . . ?
Cu1 O8 Fe1 99.10(6) . . ?
N1 C8 C10 108.31(16) . . ?
N1 C8 C9 105.37(16) . . ?
C10 C8 C9 108.93(15) . . ?
N1 C8 C11 113.10(15) . . ?
C10 C8 C11 109.32(18) . . ?
C9 C8 C11 111.64(17) . . ?
S4B C8S S4A 39.37(10) . . ?
S4B C8S H8SA 87.1 . . ?
S4A C8S H8SA 109.5 . . ?
S4B C8S H8SB 148.8 . . ?
S4A C8S H8SB 109.5 . . ?
H8SA C8S H8SB 109.5 . . ?
S4B C8S H8SC 88.2 . . ?
S4A C8S H8SC 109.5 . . ?
H8SA C8S H8SC 109.5 . . ?
H8SB C8S H8SC 109.5 . . ?
S4B C8S H8SD 109.4 . . ?
S4A C8S H8SD 77.6 . . ?
H8SA C8S H8SD 89.1 . . ?
H8SB C8S H8SD 47.3 . . ?
H8SC C8S H8SD 155.4 . . ?
S4B C8S H8SE 109.3 . . ?
S4A C8S H8SE 99.8 . . ?
H8SA C8S H8SE 148.2 . . ?
H8SB C8S H8SE 70.4 . . ?
H8SC C8S H8SE 46.8 . . ?
H8SD C8S H8SE 109.5 . . ?
S4B C8S H8SF 109.7 . . ?
S4A C8S H8SF 144.6 . . ?
H8SA C8S H8SF 38.8 . . ?
H8SB C8S H8SF 99.0 . . ?
H8SC C8S H8SF 78.9 . . ?
H8SD C8S H8SF 109.5 . . ?
H8SE C8S H8SF 109.5 . . ?
O2 C9 C8 108.34(15) . . ?
O2 C9 H9A 110.0 . . ?
C8 C9 H9A 110.0 . . ?
O2 C9 H9B 110.0 . . ?
C8 C9 H9B 110.0 . . ?
H9A C9 H9B 108.4 . . ?
S5B C9S S5A 42.5(5) . . ?
S5B C9S H9SA 149.2 . . ?
S5A C9S H9SA 109.5 . . ?
S5B C9S H9SB 77.8 . . ?
S5A C9S H9SB 109.5 . . ?
H9SA C9S H9SB 109.5 . . ?
S5B C9S H9SC 95.1 . . ?
S5A C9S H9SC 109.5 . . ?
H9SA C9S H9SC 109.5 . . ?
H9SB C9S H9SC 109.5 . . ?
S5B C9S H9SD 109.4 . . ?
S5A C9S H9SD 80.4 . . ?
H9SA C9S H9SD 42.3 . . ?
H9SB C9S H9SD 92.1 . . ?
H9SC C9S H9SD 150.5 . . ?
S5B C9S H9SE 109.4 . . ?
S5A C9S H9SE 150.7 . . ?
H9SA C9S H9SE 94.8 . . ?
H9SB C9S H9SE 44.6 . . ?
H9SC C9S H9SE 75.9 . . ?
H9SD C9S H9SE 109.5 . . ?
S5B C9S H9SF 109.6 . . ?
S5A C9S H9SF 91.8 . . ?
H9SA C9S H9SF 78.3 . . ?
H9SB C9S H9SF 152.1 . . ?
H9SC C9S H9SF 44.4 . . ?
H9SD C9S H9SF 109.5 . . ?
H9SE C9S H9SF 109.5 . . ?
O3 C10 C8 114.36(15) . . ?
O3 C10 H10A 108.7 . . ?
C8 C10 H10A 108.7 . . ?
O3 C10 H10B 108.7 . . ?
C8 C10 H10B 108.7 . . ?
H10A C10 H10B 107.6 . . ?
S5A C10S S5B 39.8(4) . . ?
S5A C10S H10C 109.5 . . ?
S5B C10S H10C 115.4 . . ?
S5A C10S H10D 109.5 . . ?
S5B C10S H10D 132.1 . . ?
H10C C10S H10D 109.5 . . ?
S5A C10S H10E 109.5 . . ?
S5B C10S H10E 70.6 . . ?
H10C C10S H10E 109.5 . . ?
H10D C10S H10E 109.5 . . ?
S5A C10S H10F 89.6 . . ?
S5B C10S H10F 109.1 . . ?
H10C C10S H10F 24.5 . . ?
H10D C10S H10F 104.6 . . ?
H10E C10S H10F 131.6 . . ?
S5A C10S H10G 85.3 . . ?
S5B C10S H10G 109.9 . . ?
H10C C10S H10G 123.7 . . ?
H10D C10S H10G 24.6 . . ?
H10E C10S H10G 115.9 . . ?
H10F C10S H10G 109.5 . . ?
S5A C10S H10H 149.1 . . ?
S5B C10S H10H 109.4 . . ?
H10C C10S H10H 85.4 . . ?
H10D C10S H10H 89.5 . . ?
H10E C10S H10H 39.8 . . ?
H10F C10S H10H 109.5 . . ?
H10G C10S H10H 109.5 . . ?
O4 C11 C8 114.08(17) . . ?
O4 C11 H11A 108.7 . . ?
C8 C11 H11A 108.7 . . ?
O4 C11 H11B 108.7 . . ?
C8 C11 H11B 108.7 . . ?
H11A C11 H11B 107.6 . . ?
O5 C12 C13 119.76(18) . . ?
O5 C12 C17 122.76(19) . . ?
C13 C12 C17 117.48(18) . . ?
C14 C13 C12 121.7(2) . . ?
C14 C13 H13A 119.2 . . ?
C12 C13 H13A 119.2 . . ?
C13 C14 C15 121.2(2) . . ?
C13 C14 H14A 119.4 . . ?
C15 C14 H14A 119.4 . . ?
C16 C15 C14 118.5(2) . . ?
C16 C15 H15A 120.7 . . ?
C14 C15 H15A 120.7 . . ?
C15 C16 C17 121.9(2) . . ?
C15 C16 H16A 119.1 . . ?
C17 C16 H16A 119.1 . . ?
C16 C17 C12 119.2(2) . . ?
C16 C17 C18 116.89(18) . . ?
C12 C17 C18 123.84(18) . . ?
N2 C18 C17 125.89(18) . . ?
N2 C18 H18A 117.1 . . ?
C17 C18 H18A 117.1 . . ?
N2 C19 C20 110.75(16) . . ?
N2 C19 C21 105.52(14) . 2_666 ?
C20 C19 C21 110.50(17) . 2_666 ?
N2 C19 C22 110.59(16) . 2_666 ?
C20 C19 C22 109.91(14) . 2_666 ?
C21 C19 C22 109.49(16) 2_666 2_666 ?
O6 C20 C19 113.34(16) . . ?
O6 C20 H20A 108.9 . . ?
C19 C20 H20A 108.9 . . ?
O6 C20 H20B 108.9 . . ?
C19 C20 H20B 108.9 . . ?
H20A C20 H20B 107.7 . . ?
O7 C21 C19 109.65(17) . 2_666 ?
O7 C21 H21A 109.7 . . ?
C19 C21 H21A 109.7 2_666 . ?
O7 C21 H21B 109.7 . . ?
C19 C21 H21B 109.7 2_666 . ?
H21A C21 H21B 108.2 . . ?
O8 C22 C19 113.32(14) . 2_666 ?
O8 C22 H22A 108.9 . . ?
C19 C22 H22A 108.9 2_666 . ?
O8 C22 H22B 108.9 . . ?
C19 C22 H22B 108.9 2_666 . ?
H22A C22 H22B 107.7 . . ?



loop_

_geom_torsion_atom_site_label_1

_geom_torsion_atom_site_label_2

_geom_torsion_atom_site_label_3

_geom_torsion_atom_site_label_4

_geom_torsion

_geom_torsion_site_symmetry_1

_geom_torsion_site_symmetry_2

_geom_torsion_site_symmetry_3

_geom_torsion_site_symmetry_4

_geom_torsion_publ_flag


















































































































































































O1 Cu1 Fe1 O5 82.11(8) . . . . ?
N1 Cu1 Fe1 O5 -75.78(8) . . . . ?
O8 Cu1 Fe1 O5 103.89(8) . . . . ?
O2 Cu1 Fe1 O5 -96.04(8) . . . . ?
O1 Cu1 Fe1 O2 178.14(9) . . . . ?
N1 Cu1 Fe1 O2 20.26(9) . . . . ?
O8 Cu1 Fe1 O2 -160.08(9) . . . . ?
O1 Cu1 Fe1 O8 -21.78(9) . . . . ?
N1 Cu1 Fe1 O8 -179.66(9) . . . . ?
O2 Cu1 Fe1 O8 160.08(9) . . . . ?
O1 Cu1 Fe1 O7 -17.34(9) . . . . ?
N1 Cu1 Fe1 O7 -175.22(8) . . . . ?
O8 Cu1 Fe1 O7 4.44(8) . . . . ?
O2 Cu1 Fe1 O7 164.52(8) . . . . ?
O1 Cu1 Fe1 O7 -104.48(8) . . . 2_666 ?
N1 Cu1 Fe1 O7 97.64(7) . . . 2_666 ?
O8 Cu1 Fe1 O7 -82.70(7) . . . 2_666 ?
O2 Cu1 Fe1 O7 77.38(7) . . . 2_666 ?
O1 Cu1 Fe1 N2 170.60(10) . . . . ?
N1 Cu1 Fe1 N2 12.72(10) . . . . ?
O8 Cu1 Fe1 N2 -167.62(10) . . . . ?
O2 Cu1 Fe1 N2 -7.54(10) . . . . ?
N1 Cu1 O1 C1 0.49(17) . . . . ?
O8 Cu1 O1 C1 -175.38(16) . . . . ?
Fe1 Cu1 O1 C1 -161.10(13) . . . . ?
O1 Cu1 N1 C7 1.20(17) . . . . ?
O8 Cu1 N1 C7 165.3(2) . . . . ?
O2 Cu1 N1 C7 179.31(17) . . . . ?
Fe1 Cu1 N1 C7 166.16(14) . . . . ?
O1 Cu1 N1 C8 177.82(13) . . . . ?
O8 Cu1 N1 C8 -18.1(3) . . . . ?
O2 Cu1 N1 C8 -4.07(13) . . . . ?
Fe1 Cu1 N1 C8 -17.22(15) . . . . ?
Cu1 O1 C1 C6 -0.7(3) . . . . ?
Cu1 O1 C1 C2 178.28(14) . . . . ?
N1 Cu1 O2 C9 -22.58(13) . . . . ?
O8 Cu1 O2 C9 153.76(13) . . . . ?
Fe1 Cu1 O2 C9 140.60(15) . . . . ?
O1 Cu1 O2 Fe1 -29.1(13) . . . . ?
N1 Cu1 O2 Fe1 -163.18(7) . . . . ?
O8 Cu1 O2 Fe1 13.16(6) . . . . ?
O5 Fe1 O2 C9 -40.95(16) . . . . ?
O8 Fe1 O2 C9 -140.06(16) . . . . ?
O7 Fe1 O2 C9 -175.08(18) . . . . ?
O7 Fe1 O2 C9 125.21(15) 2_666 . . . ?
N2 Fe1 O2 C9 47.63(16) . . . . ?
Cu1 Fe1 O2 C9 -127.21(18) . . . . ?
O5 Fe1 O2 Cu1 86.26(6) . . . . ?
O8 Fe1 O2 Cu1 -12.85(6) . . . . ?
O7 Fe1 O2 Cu1 -47.9(2) . . . . ?
O7 Fe1 O2 Cu1 -107.59(6) 2_666 . . . ?
N2 Fe1 O2 Cu1 174.84(7) . . . . ?
O5 Fe1 N2 C18 -13.84(17) . . . . ?
O2 Fe1 N2 C18 -108.55(17) . . . . ?
O8 Fe1 N2 C18 -168.5(3) . . . . ?
O7 Fe1 N2 C18 82.56(17) . . . . ?
O7 Fe1 N2 C18 161.43(17) 2_666 . . . ?
Cu1 Fe1 N2 C18 -103.70(17) . . . . ?
O5 Fe1 N2 C19 177.73(13) . . . . ?
O2 Fe1 N2 C19 83.02(13) . . . . ?
O8 Fe1 N2 C19 23.0(5) . . . . ?
O7 Fe1 N2 C19 -85.87(13) . . . . ?
O7 Fe1 N2 C19 -7.00(12) 2_666 . . . ?
Cu1 Fe1 N2 C19 87.87(13) . . . . ?
O1 C1 C2 C3 -179.46(19) . . . . ?
C6 C1 C2 C3 -0.4(3) . . . . ?
C1 C2 C3 C4 -0.2(3) . . . . ?
C2 C3 C4 C5 0.1(3) . . . . ?
O2 Fe1 O5 C12 114.53(18) . . . . ?
O8 Fe1 O5 C12 -166.89(18) . . . . ?
O7 Fe1 O5 C12 -77.28(18) . . . . ?
O7 Fe1 O5 C12 -0.8(3) 2_666 . . . ?
N2 Fe1 O5 C12 16.88(18) . . . . ?
Cu1 Fe1 O5 C12 154.13(18) . . . . ?
C3 C4 C5 C6 0.7(3) . . . . ?
C9S S5B O5S S5A 56.2(8) . . . . ?
C10S S5B O5S S5A -55.5(6) . . . . ?
C9S S5A O5S S5B -43.8(7) . . . . ?
C10S S5A O5S S5B 60.3(7) . . . . ?
O1 C1 C6 C5 -179.93(19) . . . . ?
C2 C1 C6 C5 1.1(3) . . . . ?
O1 C1 C6 C7 -0.7(3) . . . . ?
C2 C1 C6 C7 -179.68(19) . . . . ?
C4 C5 C6 C1 -1.2(3) . . . . ?
C4 C5 C6 C7 179.44(19) . . . . ?
O5 Fe1 O7 C21 -72.76(14) . . . . ?
O2 Fe1 O7 C21 61.2(3) . . . . ?
O8 Fe1 O7 C21 27.05(14) . . . . ?
O7 Fe1 O7 C21 122.38(15) 2_666 . . . ?
N2 Fe1 O7 C21 -161.18(14) . . . . ?
Cu1 Fe1 O7 C21 24.22(15) . . . . ?
O5 Fe1 O7 Fe1 164.86(5) . . . 2_666 ?
O2 Fe1 O7 Fe1 -61.2(2) . . . 2_666 ?
O8 Fe1 O7 Fe1 -95.33(6) . . . 2_666 ?
O7 Fe1 O7 Fe1 0.0 2_666 . . 2_666 ?
N2 Fe1 O7 Fe1 76.45(6) . . . 2_666 ?
Cu1 Fe1 O7 Fe1 -98.16(5) . . . 2_666 ?
C8 N1 C7 C6 -179.04(18) . . . . ?
Cu1 N1 C7 C6 -2.7(3) . . . . ?
C1 C6 C7 N1 2.6(3) . . . . ?
C5 C6 C7 N1 -178.14(19) . . . . ?
O1 Cu1 O8 C22 -9.10(16) . . . . ?
N1 Cu1 O8 C22 -173.2(2) . . . . ?
O2 Cu1 O8 C22 172.67(16) . . . . ?
Fe1 Cu1 O8 C22 -174.27(18) . . . . ?
O1 Cu1 O8 Fe1 165.17(6) . . . . ?
N1 Cu1 O8 Fe1 1.1(3) . . . . ?
O2 Cu1 O8 Fe1 -13.06(6) . . . . ?
O5 Fe1 O8 C22 93.43(17) . . . . ?
O2 Fe1 O8 C22 -173.59(18) . . . . ?
O7 Fe1 O8 C22 -2.95(17) . . . . ?
O7 Fe1 O8 C22 -82.90(17) 2_666 . . . ?
N2 Fe1 O8 C22 -112.3(4) . . . . ?
Cu1 Fe1 O8 C22 173.6(2) . . . . ?
O5 Fe1 O8 Cu1 -80.13(7) . . . . ?
O2 Fe1 O8 Cu1 12.86(6) . . . . ?
O7 Fe1 O8 Cu1 -176.51(6) . . . . ?
O7 Fe1 O8 Cu1 103.54(6) 2_666 . . . ?
N2 Fe1 O8 Cu1 74.2(4) . . . . ?
C7 N1 C8 C10 87.4(2) . . . . ?
Cu1 N1 C8 C10 -89.32(16) . . . . ?
C7 N1 C8 C9 -156.18(18) . . . . ?
Cu1 N1 C8 C9 27.13(18) . . . . ?
C7 N1 C8 C11 -34.0(3) . . . . ?
Cu1 N1 C8 C11 149.34(15) . . . . ?
O4SB S4B C8S S4A 67.6(6) . . . . ?
C7SB S4B C8S S4A -37.5(4) . . . . ?
O4SA S4A C8S S4B -69.3(3) . . . . ?
C7SA S4A C8S S4B 38.39(16) . . . . ?
Cu1 O2 C9 C8 43.28(18) . . . . ?
Fe1 O2 C9 C8 166.67(12) . . . . ?
N1 C8 C9 O2 -45.06(19) . . . . ?
C10 C8 C9 O2 71.0(2) . . . . ?
C11 C8 C9 O2 -168.21(16) . . . . ?
O5S S5B C9S S5A -53.9(9) . . . . ?
C10S S5B C9S S5A 61.4(6) . . . . ?
O5S S5A C9S S5B 41.7(7) . . . . ?
C10S S5A C9S S5B -67.5(7) . . . . ?
N1 C8 C10 O3 -60.2(2) . . . . ?
C9 C8 C10 O3 -174.28(17) . . . . ?
C11 C8 C10 O3 63.5(2) . . . . ?
O5S S5A C10S S5B -50.7(7) . . . . ?
C9S S5A C10S S5B 58.9(7) . . . . ?
O5S S5B C10S S5A 57.8(7) . . . . ?
C9S S5B C10S S5A -67.8(6) . . . . ?
N1 C8 C11 O4 -46.3(2) . . . . ?
C10 C8 C11 O4 -167.09(16) . . . . ?
C9 C8 C11 O4 72.3(2) . . . . ?
Fe1 O5 C12 C13 166.29(14) . . . . ?
Fe1 O5 C12 C17 -13.5(3) . . . . ?
O5 C12 C13 C14 -178.9(2) . . . . ?
C17 C12 C13 C14 0.9(3) . . . . ?
C12 C13 C14 C15 0.5(3) . . . . ?
C13 C14 C15 C16 -1.1(3) . . . . ?
C14 C15 C16 C17 0.3(3) . . . . ?
C15 C16 C17 C12 1.1(3) . . . . ?
C15 C16 C17 C18 178.9(2) . . . . ?
O5 C12 C17 C16 178.2(2) . . . . ?
C13 C12 C17 C16 -1.6(3) . . . . ?
O5 C12 C17 C18 0.5(3) . . . . ?
C13 C12 C17 C18 -179.25(19) . . . . ?
C19 N2 C18 C17 176.67(18) . . . . ?
Fe1 N2 C18 C17 8.5(3) . . . . ?
C16 C17 C18 N2 -176.7(2) . . . . ?
C12 C17 C18 N2 0.9(3) . . . . ?
C18 N2 C19 C20 55.3(2) . . . . ?
Fe1 N2 C19 C20 -135.39(13) . . . . ?
C18 N2 C19 C21 174.94(18) . . . 2_666 ?
Fe1 N2 C19 C21 -15.80(19) . . . 2_666 ?
C18 N2 C19 C22 -66.7(2) . . . 2_666 ?
Fe1 N2 C19 C22 102.52(15) . . . 2_666 ?
N2 C19 C20 O6 -176.85(15) . . . . ?
C21 C19 C20 O6 66.6(2) 2_666 . . . ?
C22 C19 C20 O6 -54.4(2) 2_666 . . . ?
Fe1 O7 C21 C19 -66.29(18) . . . 2_666 ?
Fe1 O7 C21 C19 50.07(17) 2_666 . . 2_666 ?
Cu1 O8 C22 C19 -171.13(13) . . . 2_666 ?
Fe1 O8 C22 C19 16.8(3) . . . 2_666 ?



loop_

_geom_hbond_atom_site_label_D

_geom_hbond_atom_site_label_H

_geom_hbond_atom_site_label_A

_geom_hbond_distance_DH

_geom_hbond_distance_HA

_geom_hbond_distance_DA

_geom_hbond_angle_DHA

_geom_hbond_site_symmetry_A




O6 H6A O2S 0.84 1.88 2.685(2) 158.9 .
O3 H3A O4SA 0.84 2.01 2.829(4) 165.8 2_766
O3 H3A O4SB 0.84 1.68 2.521(14) 176.1 2_766
O4 H4A O5S 0.84 1.90 2.739(2) 178.5 2_676



_diffrn_measured_fraction_theta_max 0.980

_diffrn_reflns_theta_full        30.00

_diffrn_measured_fraction_theta_full 0.980

_refine_diff_density_max         0.614

_refine_diff_density_min         -0.541

_refine_diff_density_rms         0.077



_database_code_depnum_ccdc_archive 'CCDC 907644'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_531
#TrackingRef '14992_web_deposit_cif_file_0_VolodymyrBon_1351428500.531.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H58 Br4 Cu2 Fe2 N6 O18'
_chemical_formula_weight         1589.44

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'
Br Br -0.2901 2.4595 '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'
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'

_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                   12.7243(5)
_cell_length_b                   12.8239(6)
_cell_length_c                   13.7739(6)
_cell_angle_alpha                105.861(2)
_cell_angle_beta                 92.703(2)
_cell_angle_gamma                103.364(2)
_cell_volume                     2088.78(16)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    1949
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      18.17

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             794
_exptl_absorpt_coefficient_mu    2.808
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5177
_exptl_absorpt_correction_T_max  0.6781
_exptl_absorpt_process_details   'SADABS (Bruker, 2003)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25610
_diffrn_reflns_av_R_equivalents  0.0979
_diffrn_reflns_av_sigmaI/netI    0.1930
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         1.55
_diffrn_reflns_theta_max         26.40
_reflns_number_total             8393
_reflns_number_gt                3745
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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^)+(0.0500P)^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         8393
_refine_ls_number_parameters     376
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1324
_refine_ls_R_factor_gt           0.0549
_refine_ls_wR_factor_ref         0.1263
_refine_ls_wR_factor_gt          0.1111
_refine_ls_goodness_of_fit_ref   0.807
_refine_ls_restrained_S_all      0.808
_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
Cu1 Cu 0.54240(6) 0.29149(6) 0.71944(5) 0.0264(2) Uani 1 1 d . . .
Fe1 Fe 0.55586(7) 0.05763(7) 0.60801(6) 0.0255(2) Uani 1 1 d . . .
Br1 Br 0.49680(6) 0.80586(5) 1.09173(5) 0.0380(2) Uani 1 1 d . . .
Br2 Br 0.12762(7) 0.19713(7) 0.08846(7) 0.0710(3) Uani 1 1 d . . .
N1 N 0.6666(4) 0.4105(4) 0.7921(3) 0.0253(12) Uani 1 1 d . . .
N2 N 0.3155(4) 0.0178(4) 0.4389(3) 0.0230(11) Uani 1 1 d . . .
N3 N 0.0614(5) 0.2135(6) 0.8469(4) 0.0558(17) Uani 1 1 d . . .
O1 O 0.4390(3) 0.3734(3) 0.7570(3) 0.0297(10) Uani 1 1 d . . .
O2 O 0.6488(3) 0.2111(3) 0.6695(3) 0.0262(10) Uani 1 1 d . . .
O3 O 0.4482(3) 0.1503(3) 0.6375(3) 0.0257(10) Uani 1 1 d . . .
O4 O 0.4359(3) -0.0072(3) 0.2722(3) 0.0326(11) Uani 1 1 d . . .
O5 O 0.4335(3) -0.0729(3) 0.5340(3) 0.0224(9) Uani 1 1 d . . .
O6A O 0.1067(4) -0.1053(4) 0.4607(4) 0.0487(16) Uani 0.849(6) 1 d PD A 1
H6AA H 0.0392 -0.1182 0.4631 0.073 Uiso 0.849(6) 1 calc PR A 1
O6B O 0.123(2) -0.044(2) 0.6237(17) 0.0487(16) Uani 0.151(6) 1 d PD A 2
H6BA H 0.0553 -0.0564 0.6188 0.073 Uiso 0.151(6) 1 calc PR A 2
O7 O 0.8500(3) 0.4091(3) 0.9365(3) 0.0364(11) Uani 1 1 d . . .
H7A H 0.8527 0.4659 0.9855 0.055 Uiso 1 1 calc R . .
O8 O 0.8190(3) 0.5410(4) 0.6910(3) 0.0519(13) Uani 1 1 d . . .
H8A H 0.8319 0.5595 0.6379 0.078 Uiso 1 1 calc R . .
O9 O 0.1369(4) 0.3948(4) 0.9261(4) 0.0680(16) Uani 1 1 d . . .
C1 C 0.4834(5) 0.6705(5) 0.9850(4) 0.0284(15) Uani 1 1 d . . .
C2 C 0.5736(5) 0.6326(5) 0.9570(4) 0.0242(14) Uani 1 1 d . . .
H2 H 0.6437 0.6749 0.9902 0.029 Uiso 1 1 calc R . .
C3 C 0.5623(4) 0.5330(5) 0.8805(4) 0.0230(14) Uani 1 1 d . . .
C4 C 0.4580(5) 0.4694(5) 0.8295(4) 0.0234(14) Uani 1 1 d . . .
C5 C 0.3689(5) 0.5109(5) 0.8608(4) 0.0321(16) Uani 1 1 d . . .
H5 H 0.2981 0.4705 0.8280 0.039 Uiso 1 1 calc R . .
C6 C 0.3814(5) 0.6097(5) 0.9384(5) 0.0339(16) Uani 1 1 d . . .
H6 H 0.3194 0.6353 0.9594 0.041 Uiso 1 1 calc R . .
C7 C 0.6605(5) 0.5016(5) 0.8570(4) 0.0272(15) Uani 1 1 d . . .
H7 H 0.7268 0.5521 0.8921 0.033 Uiso 1 1 calc R . .
C8 C 0.7719(4) 0.3858(5) 0.7638(4) 0.0268(15) Uani 1 1 d . . .
C9 C 0.7482(5) 0.2571(5) 0.7337(5) 0.0286(15) Uani 1 1 d . . .
H9A H 0.8077 0.2321 0.6979 0.034 Uiso 1 1 calc R . .
H9B H 0.7433 0.2314 0.7953 0.034 Uiso 1 1 calc R . .
C10 C 0.7984(5) 0.4238(5) 0.6690(5) 0.0396(18) Uani 1 1 d . . .
H10A H 0.8630 0.3996 0.6436 0.048 Uiso 1 1 calc R . .
H10B H 0.7365 0.3877 0.6148 0.048 Uiso 1 1 calc R . .
C11 C 0.8670(5) 0.4411(5) 0.8483(5) 0.0354(17) Uani 1 1 d . . .
H11A H 0.9335 0.4216 0.8228 0.043 Uiso 1 1 calc R . .
H11B H 0.8795 0.5235 0.8654 0.043 Uiso 1 1 calc R . .
C12 C 0.2254(5) 0.1376(5) 0.1524(5) 0.0430(18) Uani 1 1 d . . .
C13 C 0.2138(5) 0.1235(5) 0.2443(5) 0.0393(17) Uani 1 1 d . . .
H13 H 0.1568 0.1465 0.2795 0.047 Uiso 1 1 calc R . .
C14 C 0.2829(5) 0.0760(5) 0.2898(5) 0.0279(15) Uani 1 1 d . . .
C15 C 0.3666(5) 0.0400(5) 0.2361(5) 0.0341(16) Uani 1 1 d . . .
C16 C 0.3805(5) 0.0577(5) 0.1391(5) 0.0397(17) Uani 1 1 d . . .
H16 H 0.4387 0.0373 0.1041 0.048 Uiso 1 1 calc R . .
C17 C 0.3105(6) 0.1040(5) 0.0960(5) 0.0446(19) Uani 1 1 d . . .
H17 H 0.3180 0.1137 0.0305 0.053 Uiso 1 1 calc R . .
C18 C 0.2645(4) 0.0637(5) 0.3875(5) 0.0279(15) Uani 1 1 d . . .
H18 H 0.2079 0.0929 0.4179 0.033 Uiso 1 1 calc R . .
C19 C 0.2842(5) 0.0119(5) 0.5401(4) 0.0243(14) Uani 1 1 d . A .
C20 C 0.3365(5) 0.1242(5) 0.6209(4) 0.0259(15) Uani 1 1 d . . .
H20A H 0.3147 0.1847 0.5998 0.031 Uiso 1 1 calc R . .
H20B H 0.3072 0.1222 0.6858 0.031 Uiso 1 1 calc R . .
C21 C 0.3279(5) -0.0816(5) 0.5630(4) 0.0285(15) Uani 1 1 d . . .
H21A H 0.3297 -0.0746 0.6365 0.034 Uiso 1 1 calc R . .
H21B H 0.2797 -0.1556 0.5249 0.034 Uiso 1 1 calc R . .
C22 C 0.1590(5) -0.0155(5) 0.5423(5) 0.0359(17) Uani 1 1 d D . .
H22A H 0.1416 -0.0330 0.6063 0.043 Uiso 1 1 calc R A 1
H22B H 0.1326 0.0508 0.5406 0.043 Uiso 1 1 calc R A 1
C23 C 0.0569(6) 0.3127(7) 0.9056(6) 0.048(2) Uani 1 1 d . . .
C24 C 0.1632(8) 0.1914(9) 0.8108(8) 0.150(5) Uani 1 1 d . . .
H24A H 0.2246 0.2538 0.8477 0.225 Uiso 1 1 calc R . .
H24B H 0.1606 0.1839 0.7379 0.225 Uiso 1 1 calc R . .
H24C H 0.1723 0.1219 0.8226 0.225 Uiso 1 1 calc R . .
C25 C -0.0307(7) 0.1188(7) 0.8202(7) 0.094(3) Uani 1 1 d . . .
H25A H -0.0901 0.1379 0.8584 0.141 Uiso 1 1 calc R . .
H25B H -0.0109 0.0557 0.8368 0.141 Uiso 1 1 calc R . .
H25C H -0.0542 0.0980 0.7472 0.141 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 0.0242(5) 0.0215(4) 0.0312(4) 0.0042(4) 0.0009(4) 0.0062(4)
Fe1 0.0301(6) 0.0215(5) 0.0256(5) 0.0058(4) 0.0040(4) 0.0091(4)
Br1 0.0530(5) 0.0275(4) 0.0322(4) 0.0040(3) 0.0072(3) 0.0132(4)
Br2 0.0602(6) 0.0722(6) 0.0920(7) 0.0512(5) -0.0212(5) 0.0124(5)
N1 0.020(3) 0.027(3) 0.027(3) 0.009(2) -0.004(2) 0.001(2)
N2 0.024(3) 0.021(3) 0.025(3) 0.009(2) 0.000(2) 0.005(2)
N3 0.053(4) 0.052(5) 0.055(4) 0.011(4) 0.003(3) 0.006(4)
O1 0.018(2) 0.027(3) 0.039(3) 0.000(2) 0.0002(19) 0.010(2)
O2 0.020(2) 0.018(2) 0.033(2) -0.0033(19) -0.0015(19) 0.0036(19)
O3 0.012(2) 0.029(2) 0.033(2) 0.003(2) -0.0007(19) 0.0053(19)
O4 0.039(3) 0.041(3) 0.026(2) 0.014(2) 0.006(2) 0.021(2)
O5 0.026(2) 0.019(2) 0.023(2) 0.0059(18) 0.0047(19) 0.0084(19)
O6A 0.028(3) 0.049(4) 0.057(4) 0.012(3) 0.000(3) -0.008(3)
O6B 0.028(3) 0.049(4) 0.057(4) 0.012(3) 0.000(3) -0.008(3)
O7 0.037(3) 0.036(3) 0.037(3) 0.011(2) 0.004(2) 0.012(2)
O8 0.054(3) 0.045(3) 0.065(3) 0.036(3) 0.024(3) 0.002(3)
O9 0.071(4) 0.049(4) 0.069(4) -0.008(3) 0.029(3) 0.015(3)
C1 0.043(4) 0.019(4) 0.021(3) 0.003(3) -0.002(3) 0.010(3)
C2 0.026(4) 0.022(4) 0.023(3) 0.008(3) 0.003(3) 0.002(3)
C3 0.011(3) 0.020(3) 0.041(4) 0.015(3) 0.005(3) 0.002(3)
C4 0.023(4) 0.022(4) 0.031(4) 0.013(3) 0.010(3) 0.009(3)
C5 0.030(4) 0.031(4) 0.034(4) 0.006(3) -0.003(3) 0.010(3)
C6 0.030(4) 0.034(4) 0.045(4) 0.016(4) 0.004(3) 0.015(3)
C7 0.024(4) 0.022(4) 0.028(4) 0.002(3) 0.000(3) -0.003(3)
C8 0.011(3) 0.027(4) 0.039(4) 0.006(3) 0.003(3) 0.002(3)
C9 0.020(4) 0.022(4) 0.042(4) 0.005(3) 0.007(3) 0.007(3)
C10 0.025(4) 0.047(5) 0.054(5) 0.021(4) 0.006(3) 0.016(4)
C11 0.019(4) 0.029(4) 0.052(5) 0.006(3) 0.007(3) 0.000(3)
C12 0.033(4) 0.038(4) 0.053(5) 0.021(4) -0.021(4) -0.005(4)
C13 0.029(4) 0.041(4) 0.048(5) 0.021(4) -0.006(4) 0.002(3)
C14 0.026(4) 0.023(4) 0.037(4) 0.015(3) -0.004(3) 0.002(3)
C15 0.041(4) 0.030(4) 0.031(4) 0.015(3) -0.007(3) 0.003(3)
C16 0.051(5) 0.024(4) 0.041(4) 0.008(3) 0.000(4) 0.007(4)
C17 0.053(5) 0.041(5) 0.044(4) 0.030(4) -0.002(4) 0.001(4)
C18 0.015(4) 0.026(4) 0.040(4) 0.008(3) 0.004(3) 0.002(3)
C19 0.024(4) 0.023(4) 0.031(4) 0.014(3) 0.014(3) 0.007(3)
C20 0.030(4) 0.026(4) 0.023(3) 0.004(3) 0.010(3) 0.010(3)
C21 0.027(4) 0.030(4) 0.029(4) 0.006(3) 0.000(3) 0.014(3)
C22 0.036(4) 0.024(4) 0.045(4) 0.007(3) 0.007(4) 0.006(3)
C23 0.052(6) 0.045(5) 0.052(5) 0.020(4) -0.002(4) 0.016(5)
C24 0.111(9) 0.121(10) 0.184(12) -0.032(8) 0.099(9) 0.036(8)
C25 0.074(7) 0.075(7) 0.125(8) 0.046(6) -0.022(6) -0.008(6)

_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 1.873(3) . ?
Cu1 O2 1.928(3) . ?
Cu1 N1 1.931(5) . ?
Cu1 O3 1.935(4) . ?
Fe1 O4 1.937(4) 2_656 ?
Fe1 O2 1.977(4) . ?
Fe1 O5 1.994(4) . ?
Fe1 O3 1.999(3) . ?
Fe1 O5 2.026(3) 2_656 ?
Fe1 N2 2.127(4) 2_656 ?
Br1 C1 1.910(6) . ?
Br2 C12 1.900(6) . ?
N1 C7 1.284(6) . ?
N1 C8 1.491(7) . ?
N2 C18 1.277(6) . ?
N2 C19 1.485(7) . ?
N2 Fe1 2.127(4) 2_656 ?
N3 C23 1.324(8) . ?
N3 C25 1.428(9) . ?
N3 C24 1.469(9) . ?
O1 C4 1.319(6) . ?
O2 C9 1.412(6) . ?
O3 C20 1.375(6) . ?
O4 C15 1.328(6) . ?
O4 Fe1 1.937(4) 2_656 ?
O5 C21 1.409(6) . ?
O5 Fe1 2.026(3) 2_656 ?
O6A C22 1.378(7) . ?
O6A H6AA 0.8400 . ?
O6B C22 1.338(17) . ?
O6B H6BA 0.8400 . ?
O7 C11 1.395(7) . ?
O7 H7A 0.8400 . ?
O8 C10 1.407(7) . ?
O8 H8A 0.8400 . ?
O9 C23 1.241(8) . ?
C1 C6 1.372(8) . ?
C1 C2 1.377(7) . ?
C2 C3 1.389(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.421(8) . ?
C3 C7 1.423(7) . ?
C4 C5 1.398(7) . ?
C5 C6 1.388(8) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C11 1.530(8) . ?
C8 C10 1.539(8) . ?
C8 C9 1.540(7) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.336(8) . ?
C12 C17 1.440(9) . ?
C13 C14 1.395(8) . ?
C13 H13 0.9500 . ?
C14 C15 1.417(8) . ?
C14 C18 1.420(8) . ?
C15 C16 1.427(8) . ?
C16 C17 1.374(8) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C21 1.531(7) . ?
C19 C20 1.538(7) . ?
C19 C22 1.553(8) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?

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 O2 174.73(16) . . ?
O1 Cu1 N1 95.69(18) . . ?
O2 Cu1 N1 84.85(18) . . ?
O1 Cu1 O3 100.00(16) . . ?
O2 Cu1 O3 79.56(15) . . ?
N1 Cu1 O3 164.31(17) . . ?
O4 Fe1 O2 96.88(16) 2_656 . ?
O4 Fe1 O5 93.74(16) 2_656 . ?
O2 Fe1 O5 163.42(14) . . ?
O4 Fe1 O3 102.47(15) 2_656 . ?
O2 Fe1 O3 76.87(15) . . ?
O5 Fe1 O3 88.45(15) . . ?
O4 Fe1 O5 163.39(15) 2_656 2_656 ?
O2 Fe1 O5 91.63(15) . 2_656 ?
O5 Fe1 O5 81.45(16) . 2_656 ?
O3 Fe1 O5 93.33(14) . 2_656 ?
O4 Fe1 N2 87.26(16) 2_656 2_656 ?
O2 Fe1 N2 96.17(16) . 2_656 ?
O5 Fe1 N2 97.02(16) . 2_656 ?
O3 Fe1 N2 168.54(17) . 2_656 ?
O5 Fe1 N2 77.63(15) 2_656 2_656 ?
C7 N1 C8 123.1(5) . . ?
C7 N1 Cu1 124.4(4) . . ?
C8 N1 Cu1 112.5(3) . . ?
C18 N2 C19 119.7(5) . . ?
C18 N2 Fe1 125.8(4) . 2_656 ?
C19 N2 Fe1 114.4(3) . 2_656 ?
C23 N3 C25 122.1(7) . . ?
C23 N3 C24 122.2(7) . . ?
C25 N3 C24 115.5(7) . . ?
C4 O1 Cu1 124.6(3) . . ?
C9 O2 Cu1 110.6(3) . . ?
C9 O2 Fe1 134.5(3) . . ?
Cu1 O2 Fe1 101.35(17) . . ?
C20 O3 Cu1 126.3(3) . . ?
C20 O3 Fe1 132.7(3) . . ?
Cu1 O3 Fe1 100.34(16) . . ?
C15 O4 Fe1 132.6(4) . 2_656 ?
C21 O5 Fe1 120.5(3) . . ?
C21 O5 Fe1 113.2(3) . 2_656 ?
Fe1 O5 Fe1 98.55(16) . 2_656 ?
C22 O6A H6AA 109.5 . . ?
C22 O6B H6BA 109.5 . . ?
C11 O7 H7A 109.5 . . ?
C10 O8 H8A 109.5 . . ?
C6 C1 C2 120.5(5) . . ?
C6 C1 Br1 118.6(5) . . ?
C2 C1 Br1 120.9(5) . . ?
C1 C2 C3 120.3(5) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 H2 119.8 . . ?
C2 C3 C4 120.5(5) . . ?
C2 C3 C7 115.9(5) . . ?
C4 C3 C7 123.6(5) . . ?
O1 C4 C5 117.9(5) . . ?
O1 C4 C3 125.0(5) . . ?
C5 C4 C3 117.1(5) . . ?
C6 C5 C4 121.6(6) . . ?
C6 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
C1 C6 C5 119.9(6) . . ?
C1 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
N1 C7 C3 125.2(6) . . ?
N1 C7 H7 117.4 . . ?
C3 C7 H7 117.4 . . ?
N1 C8 C11 114.2(5) . . ?
N1 C8 C10 108.0(4) . . ?
C11 C8 C10 110.0(5) . . ?
N1 C8 C9 104.6(4) . . ?
C11 C8 C9 111.4(5) . . ?
C10 C8 C9 108.4(5) . . ?
O2 C9 C8 108.6(4) . . ?
O2 C9 H9A 110.0 . . ?
C8 C9 H9A 110.0 . . ?
O2 C9 H9B 110.0 . . ?
C8 C9 H9B 110.0 . . ?
H9A C9 H9B 108.4 . . ?
O8 C10 C8 111.2(5) . . ?
O8 C10 H10A 109.4 . . ?
C8 C10 H10A 109.4 . . ?
O8 C10 H10B 109.4 . . ?
C8 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
O7 C11 C8 113.4(5) . . ?
O7 C11 H11A 108.9 . . ?
C8 C11 H11A 108.9 . . ?
O7 C11 H11B 108.9 . . ?
C8 C11 H11B 108.9 . . ?
H11A C11 H11B 107.7 . . ?
C13 C12 C17 121.1(6) . . ?
C13 C12 Br2 121.7(6) . . ?
C17 C12 Br2 117.2(5) . . ?
C12 C13 C14 121.9(6) . . ?
C12 C13 H13 119.1 . . ?
C14 C13 H13 119.1 . . ?
C13 C14 C15 118.8(6) . . ?
C13 C14 C18 118.2(6) . . ?
C15 C14 C18 123.1(5) . . ?
O4 C15 C14 123.5(5) . . ?
O4 C15 C16 117.2(6) . . ?
C14 C15 C16 119.3(5) . . ?
C17 C16 C15 120.4(6) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C16 C17 C12 118.5(6) . . ?
C16 C17 H17 120.8 . . ?
C12 C17 H17 120.8 . . ?
N2 C18 C14 127.3(5) . . ?
N2 C18 H18 116.4 . . ?
C14 C18 H18 116.4 . . ?
N2 C19 C21 106.3(4) . . ?
N2 C19 C20 109.8(4) . . ?
C21 C19 C20 110.0(5) . . ?
N2 C19 C22 112.5(5) . . ?
C21 C19 C22 109.4(5) . . ?
C20 C19 C22 108.9(4) . . ?
O3 C20 C19 114.8(4) . . ?
O3 C20 H20A 108.6 . . ?
C19 C20 H20A 108.6 . . ?
O3 C20 H20B 108.6 . . ?
C19 C20 H20B 108.6 . . ?
H20A C20 H20B 107.6 . . ?
O5 C21 C19 108.9(5) . . ?
O5 C21 H21A 109.9 . . ?
C19 C21 H21A 109.9 . . ?
O5 C21 H21B 109.9 . . ?
C19 C21 H21B 109.9 . . ?
H21A C21 H21B 108.3 . . ?
O6B C22 O6A 104.6(13) . . ?
O6B C22 C19 115.9(13) . . ?
O6A C22 C19 111.2(5) . . ?
O6B C22 H22A 6.7 . . ?
O6A C22 H22A 109.4 . . ?
C19 C22 H22A 109.4 . . ?
O6B C22 H22B 106.1 . . ?
O6A C22 H22B 109.4 . . ?
C19 C22 H22B 109.4 . . ?
H22A C22 H22B 108.0 . . ?
O9 C23 N3 121.4(7) . . ?
N3 C24 H24A 109.5 . . ?
N3 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N3 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N3 C25 H25A 109.5 . . ?
N3 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
N3 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Cu1 N1 C7 11.3(5) . . . . ?
O2 Cu1 N1 C7 -173.9(5) . . . . ?
O3 Cu1 N1 C7 -167.6(5) . . . . ?
O1 Cu1 N1 C8 -168.0(4) . . . . ?
O2 Cu1 N1 C8 6.7(4) . . . . ?
O3 Cu1 N1 C8 13.0(9) . . . . ?
O2 Cu1 O1 C4 -109.0(18) . . . . ?
N1 Cu1 O1 C4 -13.4(4) . . . . ?
O3 Cu1 O1 C4 166.3(4) . . . . ?
O1 Cu1 O2 C9 116.7(18) . . . . ?
N1 Cu1 O2 C9 20.6(4) . . . . ?
O3 Cu1 O2 C9 -157.7(4) . . . . ?
O1 Cu1 O2 Fe1 -96.3(18) . . . . ?
N1 Cu1 O2 Fe1 167.62(19) . . . . ?
O3 Cu1 O2 Fe1 -10.66(16) . . . . ?
O4 Fe1 O2 C9 43.6(5) 2_656 . . . ?
O5 Fe1 O2 C9 173.1(5) . . . . ?
O3 Fe1 O2 C9 144.8(5) . . . . ?
O5 Fe1 O2 C9 -122.1(5) 2_656 . . . ?
N2 Fe1 O2 C9 -44.4(5) 2_656 . . . ?
O4 Fe1 O2 Cu1 -90.83(17) 2_656 . . . ?
O5 Fe1 O2 Cu1 38.6(6) . . . . ?
O3 Fe1 O2 Cu1 10.42(15) . . . . ?
O5 Fe1 O2 Cu1 103.46(17) 2_656 . . . ?
N2 Fe1 O2 Cu1 -178.81(17) 2_656 . . . ?
O1 Cu1 O3 C20 -3.1(4) . . . . ?
O2 Cu1 O3 C20 -177.7(4) . . . . ?
N1 Cu1 O3 C20 175.9(6) . . . . ?
O1 Cu1 O3 Fe1 -174.82(16) . . . . ?
O2 Cu1 O3 Fe1 10.51(16) . . . . ?
N1 Cu1 O3 Fe1 4.2(7) . . . . ?
O4 Fe1 O3 C20 -87.0(5) 2_656 . . . ?
O2 Fe1 O3 C20 178.7(5) . . . . ?
O5 Fe1 O3 C20 6.5(4) . . . . ?
O5 Fe1 O3 C20 87.8(5) 2_656 . . . ?
N2 Fe1 O3 C20 125.3(8) 2_656 . . . ?
O4 Fe1 O3 Cu1 83.92(19) 2_656 . . . ?
O2 Fe1 O3 Cu1 -10.35(16) . . . . ?
O5 Fe1 O3 Cu1 177.41(16) . . . . ?
O5 Fe1 O3 Cu1 -101.24(17) 2_656 . . . ?
N2 Fe1 O3 Cu1 -63.8(9) 2_656 . . . ?
O4 Fe1 O5 C21 72.5(4) 2_656 . . . ?
O2 Fe1 O5 C21 -57.3(7) . . . . ?
O3 Fe1 O5 C21 -29.9(3) . . . . ?
O5 Fe1 O5 C21 -123.5(4) 2_656 . . . ?
N2 Fe1 O5 C21 160.2(3) 2_656 . . . ?
O4 Fe1 O5 Fe1 -164.00(15) 2_656 . . 2_656 ?
O2 Fe1 O5 Fe1 66.2(6) . . . 2_656 ?
O3 Fe1 O5 Fe1 93.60(15) . . . 2_656 ?
O5 Fe1 O5 Fe1 0.0 2_656 . . 2_656 ?
N2 Fe1 O5 Fe1 -76.30(17) 2_656 . . 2_656 ?
C6 C1 C2 C3 0.7(9) . . . . ?
Br1 C1 C2 C3 178.8(4) . . . . ?
C1 C2 C3 C4 0.5(8) . . . . ?
C1 C2 C3 C7 179.6(5) . . . . ?
Cu1 O1 C4 C5 -169.2(4) . . . . ?
Cu1 O1 C4 C3 9.2(8) . . . . ?
C2 C3 C4 O1 -179.2(5) . . . . ?
C7 C3 C4 O1 1.8(9) . . . . ?
C2 C3 C4 C5 -0.8(8) . . . . ?
C7 C3 C4 C5 -179.8(5) . . . . ?
O1 C4 C5 C6 178.3(5) . . . . ?
C3 C4 C5 C6 -0.3(8) . . . . ?
C2 C1 C6 C5 -1.8(9) . . . . ?
Br1 C1 C6 C5 -179.9(4) . . . . ?
C4 C5 C6 C1 1.5(9) . . . . ?
C8 N1 C7 C3 174.7(5) . . . . ?
Cu1 N1 C7 C3 -4.6(8) . . . . ?
C2 C3 C7 N1 176.8(5) . . . . ?
C4 C3 C7 N1 -4.2(9) . . . . ?
C7 N1 C8 C11 29.2(8) . . . . ?
Cu1 N1 C8 C11 -151.4(4) . . . . ?
C7 N1 C8 C10 -93.5(6) . . . . ?
Cu1 N1 C8 C10 85.9(5) . . . . ?
C7 N1 C8 C9 151.3(5) . . . . ?
Cu1 N1 C8 C9 -29.3(5) . . . . ?
Cu1 O2 C9 C8 -42.4(5) . . . . ?
Fe1 O2 C9 C8 -173.9(3) . . . . ?
N1 C8 C9 O2 45.7(6) . . . . ?
C11 C8 C9 O2 169.6(4) . . . . ?
C10 C8 C9 O2 -69.3(6) . . . . ?
N1 C8 C10 O8 66.2(6) . . . . ?
C11 C8 C10 O8 -59.0(6) . . . . ?
C9 C8 C10 O8 178.9(5) . . . . ?
N1 C8 C11 O7 59.6(6) . . . . ?
C10 C8 C11 O7 -178.8(5) . . . . ?
C9 C8 C11 O7 -58.6(6) . . . . ?
C17 C12 C13 C14 0.0(10) . . . . ?
Br2 C12 C13 C14 177.6(5) . . . . ?
C12 C13 C14 C15 -1.1(9) . . . . ?
C12 C13 C14 C18 -179.8(6) . . . . ?
Fe1 O4 C15 C14 7.2(9) 2_656 . . . ?
Fe1 O4 C15 C16 -174.7(4) 2_656 . . . ?
C13 C14 C15 O4 -179.3(5) . . . . ?
C18 C14 C15 O4 -0.7(9) . . . . ?
C13 C14 C15 C16 2.6(9) . . . . ?
C18 C14 C15 C16 -178.8(5) . . . . ?
O4 C15 C16 C17 178.7(5) . . . . ?
C14 C15 C16 C17 -3.1(9) . . . . ?
C15 C16 C17 C12 2.1(9) . . . . ?
C13 C12 C17 C16 -0.5(10) . . . . ?
Br2 C12 C17 C16 -178.2(5) . . . . ?
C19 N2 C18 C14 -179.6(5) . . . . ?
Fe1 N2 C18 C14 -1.0(9) 2_656 . . . ?
C13 C14 C18 N2 176.5(6) . . . . ?
C15 C14 C18 N2 -2.1(10) . . . . ?
C18 N2 C19 C21 159.6(5) . . . . ?
Fe1 N2 C19 C21 -19.1(5) 2_656 . . . ?
C18 N2 C19 C20 -81.5(6) . . . . ?
Fe1 N2 C19 C20 99.8(4) 2_656 . . . ?
C18 N2 C19 C22 39.9(7) . . . . ?
Fe1 N2 C19 C22 -138.8(4) 2_656 . . . ?
Cu1 O3 C20 C19 171.5(3) . . . . ?
Fe1 O3 C20 C19 -19.6(7) . . . . ?
N2 C19 C20 O3 -65.7(6) . . . . ?
C21 C19 C20 O3 51.0(6) . . . . ?
C22 C19 C20 O3 170.8(5) . . . . ?
Fe1 O5 C21 C19 67.1(5) . . . . ?
Fe1 O5 C21 C19 -49.0(5) 2_656 . . . ?
N2 C19 C21 O5 42.4(6) . . . . ?
C20 C19 C21 O5 -76.4(5) . . . . ?
C22 C19 C21 O5 164.0(4) . . . . ?
N2 C19 C22 O6B 167.4(15) . . . . ?
C21 C19 C22 O6B 49.5(15) . . . . ?
C20 C19 C22 O6B -70.7(15) . . . . ?
N2 C19 C22 O6A 48.2(6) . . . . ?
C21 C19 C22 O6A -69.7(6) . . . . ?
C20 C19 C22 O6A 170.1(5) . . . . ?
C25 N3 C23 O9 -178.2(7) . . . . ?
C24 N3 C23 O9 6.2(12) . . . . ?

_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_theta_full        26.40
_diffrn_measured_fraction_theta_full 0.982
_refine_diff_density_max         0.580
_refine_diff_density_min         -0.555
_refine_diff_density_rms         0.114

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.033 0.500 0.500 796 377 ' '
_platon_squeeze_details          
;
;


_database_code_depnum_ccdc_archive 'CCDC 908089'