# Supplementary Material (ESI) for New Journal of Chemistry
# This journal is © The Royal Society of Chemistry and 
# The Centre National de la Recherche Scientifique, 2002

data_s92

_database_code_CSD	184544


_journal_coden_Cambridge      440

_publ_requested_journal       'New Journal of Chemistry'

loop_
_publ_author_name
'Gale, Philip'
'Denuault, Guy'
'Hursthouse, Michael B.'
'Light, Mark E.'
'Warriner, Colin N.'

_publ_contact_author_name     	'Dr Philip Gale'  
_publ_contact_author_address 
;
Department of Chemistry
University of Southampton
University of Southampton
Southampton
Hants
SO17 1BJ
UNITED KINGDOM
;

_publ_contact_author_email       'PHILIP.GALE@SOTON.AC.UK'

_publ_section_title		
;
Anion complexation and electrochemical behaviour of ferrocene
appended amido-pyrrole clefts
;

_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
Phil Gale
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
'C38 H31 Fe2 N3 O2'
_chemical_formula_weight          673.36

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
'C'  'C'   0.0033   0.0016
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'H'  'H'   0.0000   0.0000
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'N'  'N'   0.0061   0.0033
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'O'  'O'   0.0106   0.0060
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'Fe'  'Fe'   0.3463   0.8444
'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                    12.7602(3)
_cell_length_b                    14.1906(4)
_cell_length_c                    17.3431(5)
_cell_angle_alpha                 87.7210(10)
_cell_angle_beta                  83.1370(10)
_cell_angle_gamma                 75.782(2)
_cell_volume                      3022.22(14)
_cell_formula_units_Z             4
_cell_measurement_temperature     120(2)
_cell_measurement_reflns_used     ?
_cell_measurement_theta_min       ?
_cell_measurement_theta_max       ?

_exptl_crystal_description        ?
_exptl_crystal_colour             ?
_exptl_crystal_size_max           0.15
_exptl_crystal_size_mid           0.10
_exptl_crystal_size_min           0.03
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.480
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              1392
_exptl_absorpt_coefficient_mu     1.001
_exptl_absorpt_correction_type    ?
_exptl_absorpt_correction_T_min   0.8644
_exptl_absorpt_correction_T_max   0.9706
_exptl_absorpt_process_details    ?

_exptl_special_details
;
?
;

_diffrn_ambient_temperature       120(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source          
'Bruker Nonius FR591 Rotating Anode'
_diffrn_radiation_monochromator   graphite
_diffrn_measurement_device_type   'Bruker Nonius Kappa CCD'
_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             36068
_diffrn_reflns_av_R_equivalents   0.0867
_diffrn_reflns_av_sigmaI/netI     0.0978
_diffrn_reflns_limit_h_min        -15
_diffrn_reflns_limit_h_max        15
_diffrn_reflns_limit_k_min        -16
_diffrn_reflns_limit_k_max        16
_diffrn_reflns_limit_l_min        -20
_diffrn_reflns_limit_l_max        20
_diffrn_reflns_theta_min          2.96
_diffrn_reflns_theta_max          25.03
_reflns_number_total              10432
_reflns_number_gt                 6646
_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 w3D1/[\s^2^(Fo^2^)+(0.0413P)^2^+0.0000P] where 
P3D(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          10432
_refine_ls_number_parameters      909
_refine_ls_number_restraints      360
_refine_ls_R_factor_all           0.0968
_refine_ls_R_factor_gt            0.0456
_refine_ls_wR_factor_ref          0.1016
_refine_ls_wR_factor_gt           0.0862
_refine_ls_goodness_of_fit_ref    0.955
_refine_ls_restrained_S_all       0.948
_refine_ls_shift/su_max           0.033
_refine_ls_shift/su_mean          0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.8812(2) 0.99008(19) 1.00030(14) 0.0204(6) Uani 1 1 d . . .
H1 H 0.8641 1.0506 0.9833 0.024 Uiso 1 1 calc R . .
N2 N 0.9200(2) 0.88643(19) 0.80841(14) 0.0201(6) Uani 1 1 d . . .
H2 H 0.9649 0.8289 0.8125 0.024 Uiso 1 1 calc R . .
N3 N 0.8939(2) 0.92329(19) 0.60422(14) 0.0216(6) Uani 1 1 d . . .
H3 H 0.8668 0.9861 0.6108 0.026 Uiso 1 1 calc R . .
O1 O 0.95547(19) 0.83472(16) 0.96133(12) 0.0261(6) Uani 1 1 d . . .
O2 O 0.9436(2) 0.77985(18) 0.66916(14) 0.0436(7) Uani 1 1 d . . .
Fe1 Fe 0.73371(4) 0.97075(4) 1.14832(3) 0.02515(14) Uani 1 1 d . . .
C1 C 0.8747(2) 0.9756(2) 1.08108(17) 0.0193(7) Uani 1 1 d D . .
C2 C 0.8434(3) 1.0551(2) 1.13407(18) 0.0261(8) Uani 1 1 d D . .
H2' H 0.8280 1.1223 1.1207 0.031 Uiso 1 1 calc R . .
C3 C 0.8396(3) 1.0150(2) 1.20981(18) 0.0279(8) Uani 1 1 d D . .
H3' H 0.8220 1.0507 1.2567 0.033 Uiso 1 1 calc R . .
C4 C 0.8668(3) 0.9123(2) 1.20399(17) 0.0244(8) Uani 1 1 d D . .
H4 H 0.8695 0.8674 1.2463 0.029 Uiso 1 1 calc R . .
C5 C 0.8892(3) 0.8880(2) 1.12387(17) 0.0217(8) Uani 1 1 d D . .
H5 H 0.9100 0.8243 1.1031 0.026 Uiso 1 1 calc R . .
C6 C 0.6264(3) 0.9684(4) 1.0712(2) 0.0480(12) Uani 1 1 d . . .
H6 H 0.6425 0.9674 1.0163 0.058 Uiso 1 1 calc R . .
C7 C 0.5899(3) 1.0516(4) 1.1162(3) 0.0556(13) Uani 1 1 d . . .
H7 H 0.5763 1.1167 1.0974 0.067 Uiso 1 1 calc R . .
C8 C 0.5765(3) 1.0218(4) 1.1954(3) 0.0561(13) Uani 1 1 d . . .
H8 H 0.5526 1.0637 1.2388 0.067 Uiso 1 1 calc R . .
C9 C 0.6049(3) 0.9197(4) 1.1981(2) 0.0462(11) Uani 1 1 d . . .
H9 H 0.6038 0.8802 1.2436 0.055 Uiso 1 1 calc R . .
C10 C 0.6355(3) 0.8858(3) 1.1202(2) 0.0432(11) Uani 1 1 d . . .
H10 H 0.6578 0.8199 1.1044 0.052 Uiso 1 1 calc R . .
C11 C 0.9116(3) 0.9193(2) 0.94592(18) 0.0201(7) Uani 1 1 d . . .
C12 C 0.8828(2) 0.9513(2) 0.86752(17) 0.0177(7) Uani 1 1 d . . .
C13 C 0.8126(2) 1.0327(2) 0.83870(18) 0.0177(7) Uani 1 1 d . . .
C14 C 0.7480(3) 1.1204(2) 0.88234(18) 0.0195(7) Uani 1 1 d . . .
C15 C 0.7965(3) 1.1906(2) 0.9059(2) 0.0282(8) Uani 1 1 d . . .
H15 H 0.8721 1.1849 0.8916 0.034 Uiso 1 1 calc R . .
C16 C 0.7357(3) 1.2683(3) 0.9497(2) 0.0363(10) Uani 1 1 d . . .
H16 H 0.7697 1.3154 0.9660 0.044 Uiso 1 1 calc R . .
C17 C 0.6267(3) 1.2779(3) 0.9696(2) 0.0359(10) Uani 1 1 d . . .
H17 H 0.5856 1.3311 1.0005 0.043 Uiso 1 1 calc R . .
C18 C 0.5755(3) 1.2105(2) 0.9451(2) 0.0320(9) Uani 1 1 d . . .
H18 H 0.4995 1.2181 0.9583 0.038 Uiso 1 1 calc R . .
C19 C 0.6359(3) 1.1322(2) 0.90138(19) 0.0242(8) Uani 1 1 d . . .
H19 H 0.6011 1.0862 0.8841 0.029 Uiso 1 1 calc R . .
C20 C 0.8090(2) 1.0152(2) 0.75967(18) 0.0189(7) Uani 1 1 d . . .
C21 C 0.7398(3) 1.0794(2) 0.70592(18) 0.0201(7) Uani 1 1 d . . .
C22 C 0.6480(3) 1.0556(3) 0.68492(19) 0.0263(8) Uani 1 1 d . . .
H22 H 0.6274 0.9996 0.7072 0.032 Uiso 1 1 calc R . .
C23 C 0.5858(3) 1.1123(3) 0.63189(19) 0.0311(9) Uani 1 1 d . . .
H23 H 0.5237 1.0946 0.6175 0.037 Uiso 1 1 calc R . .
C24 C 0.6140(3) 1.1936(3) 0.6005(2) 0.0350(9) Uani 1 1 d . . .
H24 H 0.5708 1.2331 0.5648 0.042 Uiso 1 1 calc R . .
C25 C 0.7053(3) 1.2185(3) 0.6205(2) 0.0336(9) Uani 1 1 d . . .
H25 H 0.7257 1.2742 0.5975 0.040 Uiso 1 1 calc R . .
C26 C 0.7671(3) 1.1628(2) 0.67392(18) 0.0253(8) Uani 1 1 d . . .
H26 H 0.8283 1.1816 0.6888 0.030 Uiso 1 1 calc R . .
C27 C 0.8773(3) 0.9239(2) 0.74223(18) 0.0200(7) Uani 1 1 d . . .
C28 C 0.9076(3) 0.8683(3) 0.66978(18) 0.0223(8) Uani 1 1 d . . .
Fe2 Fe 0.81430(4) 0.86677(4) 0.45251(3) 0.02383(13) Uani 1 1 d . . .
C29 C 0.9179(3) 0.8914(2) 0.52713(17) 0.0226(8) Uani 1 1 d D . .
C30 C 0.9543(3) 0.7951(2) 0.49827(18) 0.0242(8) Uani 1 1 d D . .
H30 H 0.9645 0.7367 0.5282 0.029 Uiso 1 1 calc R . .
C31 C 0.9726(3) 0.8027(2) 0.41620(18) 0.0264(8) Uani 1 1 d D . .
H31 H 0.9972 0.7497 0.3814 0.032 Uiso 1 1 calc R . .
C32 C 0.9483(3) 0.9022(2) 0.39466(18) 0.0259(8) Uani 1 1 d D . .
H32 H 0.9547 0.9276 0.3433 0.031 Uiso 1 1 calc R . .
C33 C 0.9125(3) 0.9574(2) 0.46344(17) 0.0242(8) Uani 1 1 d D . .
H33 H 0.8892 1.0262 0.4663 0.029 Uiso 1 1 calc R . .
C34 C 0.6682(3) 0.8695(3) 0.5158(2) 0.0351(9) Uani 1 1 d D . .
H34 H 0.6539 0.8714 0.5708 0.042 Uiso 1 1 calc R . .
C35 C 0.7027(3) 0.7843(3) 0.4701(2) 0.0377(10) Uani 1 1 d D . .
H35 H 0.7155 0.7192 0.4889 0.045 Uiso 1 1 calc R . .
C36 C 0.7147(3) 0.8139(3) 0.3918(2) 0.0335(9) Uani 1 1 d D . .
H36 H 0.7371 0.7719 0.3484 0.040 Uiso 1 1 calc R . .
C37 C 0.6879(3) 0.9159(3) 0.38833(19) 0.0323(9) Uani 1 1 d D . .
H37 H 0.6891 0.9547 0.3425 0.039 Uiso 1 1 calc R . .
C38 C 0.6588(3) 0.9510(3) 0.46525(19) 0.0333(9) Uani 1 1 d D . .
H38 H 0.6369 1.0173 0.4801 0.040 Uiso 1 1 calc R . .
N4 N 0.0530(2) 0.51405(19) 0.14701(15) 0.0244(7) Uani 1 1 d . . .
H4A H 0.1047 0.4612 0.1356 0.029 Uiso 1 1 calc R . .
N5 N 0.0896(2) 0.62715(18) -0.04337(14) 0.0190(6) Uani 1 1 d . . .
H5A H 0.0369 0.6805 -0.0426 0.023 Uiso 1 1 calc R . .
O3 O -0.04010(19) 0.65625(16) 0.09796(12) 0.0288(6) Uani 1 1 d . . .
O4 O 0.10532(18) 0.73469(17) -0.18272(12) 0.0262(5) Uani 1 1 d . A .
Fe3 Fe 0.06966(4) 0.51107(4) 0.32488(3) 0.03028(15) Uani 1 1 d . . .
C39 C -0.0013(3) 0.5206(2) 0.22332(17) 0.0242(8) Uani 1 1 d D . .
C40 C -0.0197(3) 0.4408(2) 0.26932(19) 0.0315(9) Uani 1 1 d D . .
H40 H 0.0020 0.3745 0.2546 0.038 Uiso 1 1 calc R . .
C41 C -0.0763(3) 0.4771(3) 0.34129(19) 0.0377(10) Uani 1 1 d D . .
H41 H -0.1001 0.4394 0.3832 0.045 Uiso 1 1 calc R . .
C42 C -0.0914(3) 0.5791(3) 0.34028(19) 0.0366(10) Uani 1 1 d D . .
H42 H -0.1271 0.6218 0.3813 0.044 Uiso 1 1 calc R . .
C43 C -0.0441(3) 0.6068(2) 0.26725(18) 0.0282(8) Uani 1 1 d D . .
H43 H -0.0415 0.6709 0.2508 0.034 Uiso 1 1 calc R . .
C44 C 0.2331(3) 0.4705(3) 0.2979(2) 0.0502(12) Uani 1 1 d D . .
H44 H 0.2701 0.4540 0.2476 0.060 Uiso 1 1 calc R . .
C45 C 0.1992(3) 0.4051(3) 0.3532(2) 0.0492(11) Uani 1 1 d D . .
H45 H 0.2092 0.3372 0.3468 0.059 Uiso 1 1 calc R . .
C46 C 0.1479(3) 0.4587(3) 0.4198(2) 0.0499(12) Uani 1 1 d D . .
H46 H 0.1168 0.4332 0.4660 0.060 Uiso 1 1 calc R . .
C47 C 0.1506(3) 0.5561(3) 0.4059(2) 0.0470(11) Uani 1 1 d D . .
H47 H 0.1222 0.6078 0.4415 0.056 Uiso 1 1 calc R . .
C48 C 0.2025(3) 0.5647(3) 0.3301(2) 0.0487(11) Uani 1 1 d D . .
H48 H 0.2146 0.6227 0.3056 0.058 Uiso 1 1 calc R . .
C49 C 0.0327(3) 0.5814(2) 0.09010(18) 0.0187(7) Uani 1 1 d . . .
C50 C 0.1051(2) 0.5607(2) 0.01629(17) 0.0172(7) Uani 1 1 d . . .
C51 C 0.1960(2) 0.4870(2) -0.00672(17) 0.0186(7) Uani 1 1 d . . .
C52 C 0.2489(3) 0.4023(2) 0.03973(18) 0.0209(8) Uani 1 1 d . . .
C53 C 0.2178(3) 0.3156(3) 0.0426(2) 0.0304(9) Uani 1 1 d . . .
H53 H 0.1622 0.3083 0.0131 0.036 Uiso 1 1 calc R . .
C54 C 0.2676(3) 0.2391(3) 0.0884(2) 0.0442(11) Uani 1 1 d . . .
H54 H 0.2442 0.1803 0.0914 0.053 Uiso 1 1 calc R . .
C55 C 0.3502(3) 0.2476(3) 0.1294(2) 0.0417(11) Uani 1 1 d . . .
H55 H 0.3828 0.1955 0.1616 0.050 Uiso 1 1 calc R . .
C56 C 0.3856(3) 0.3317(3) 0.1238(2) 0.0449(11) Uani 1 1 d . . .
H56 H 0.4451 0.3368 0.1500 0.054 Uiso 1 1 calc R . .
C57 C 0.3344(3) 0.4088(3) 0.0799(2) 0.0367(10) Uani 1 1 d . . .
H57 H 0.3581 0.4674 0.0772 0.044 Uiso 1 1 calc R . .
C58 C 0.2360(3) 0.5101(2) -0.08250(17) 0.0207(8) Uani 1 1 d . . .
C59 C 0.3320(3) 0.4508(2) -0.13072(17) 0.0217(8) Uani 1 1 d . . .
C60 C 0.4338(3) 0.4682(3) -0.1296(2) 0.0326(9) Uani 1 1 d . . .
H60 H 0.4428 0.5158 -0.0956 0.039 Uiso 1 1 calc R . .
C61 C 0.5225(3) 0.4173(3) -0.1773(2) 0.0472(11) Uani 1 1 d . . .
H61 H 0.5921 0.4300 -0.1761 0.057 Uiso 1 1 calc R . .
C62 C 0.5097(4) 0.3487(3) -0.2262(2) 0.0504(12) Uani 1 1 d . . .
H62 H 0.5708 0.3132 -0.2587 0.061 Uiso 1 1 calc R . .
C63 C 0.4093(3) 0.3308(3) -0.2288(2) 0.0449(11) Uani 1 1 d . . .
H63 H 0.4007 0.2841 -0.2638 0.054 Uiso 1 1 calc R . .
C64 C 0.3207(3) 0.3808(2) -0.1805(2) 0.0318(9) Uani 1 1 d . . .
H64 H 0.2517 0.3671 -0.1815 0.038 Uiso 1 1 calc R . .
C65 C 0.1683(3) 0.5980(2) -0.10425(18) 0.0223(8) Uani 1 1 d . A .
C66 C 0.1708(3) 0.6590(3) -0.17417(19) 0.0336(9) Uani 1 1 d . . .
N6A N 0.2287(4) 0.6077(4) -0.2372(3) 0.0200(12) Uiso 0.50 1 d P A 1
H6A H 0.2619 0.5467 -0.2288 0.024 Uiso 0.50 1 calc PR A 1
Fe4A Fe 0.36052(8) 0.70239(9) -0.36367(6) 0.0237(2) Uani 0.50 1 d P A 1
C67A C 0.2407(5) 0.6422(4) -0.3140(3) 0.0203(15) Uani 0.50 1 d PD A 1
C68A C 0.1949(8) 0.7345(6) -0.3455(4) 0.020(3) Uani 0.50 1 d PD A 1
H68A H 0.1489 0.7882 -0.3175 0.024 Uiso 0.50 1 calc PR A 1
C69A C 0.2295(5) 0.7329(4) -0.4262(3) 0.0276(17) Uani 0.50 1 d PD A 1
H69A H 0.2108 0.7852 -0.4619 0.033 Uiso 0.50 1 calc PR A 1
C70A C 0.2971(5) 0.6395(4) -0.4442(3) 0.0254(16) Uani 0.50 1 d PD A 1
H70A H 0.3327 0.6186 -0.4940 0.030 Uiso 0.50 1 calc PR A 1
C71A C 0.3025(5) 0.5829(4) -0.3752(3) 0.0237(16) Uani 0.50 1 d PD A 1
H71A H 0.3407 0.5168 -0.3708 0.028 Uiso 0.50 1 calc PR A 1
C72A C 0.4305(7) 0.7444(7) -0.2785(4) 0.049(3) Uani 0.50 1 d PD A 1
H72A H 0.4008 0.7492 -0.2255 0.059 Uiso 0.50 1 calc PR A 1
C73A C 0.4133(7) 0.8195(6) -0.3344(5) 0.061(3) Uani 0.50 1 d PD A 1
H73A H 0.3703 0.8838 -0.3257 0.073 Uiso 0.50 1 calc PR A 1
C74A C 0.4702(7) 0.7832(6) -0.4047(5) 0.054(3) Uani 0.50 1 d PD A 1
H74A H 0.4723 0.8188 -0.4522 0.065 Uiso 0.50 1 calc PR A 1
C75A C 0.5238(6) 0.6858(5) -0.3942(4) 0.041(2) Uani 0.50 1 d PD A 1
H75A H 0.5684 0.6443 -0.4332 0.050 Uiso 0.50 1 calc PR A 1
C76A C 0.5000(6) 0.6598(6) -0.3150(5) 0.064(3) Uani 0.50 1 d PD A 1
H76A H 0.5255 0.5983 -0.2912 0.077 Uiso 0.50 1 calc PR A 1
N6B N 0.2777(5) 0.6425(4) -0.2203(3) 0.0247(13) Uiso 0.50 1 d P A 2
H6B H 0.3302 0.5954 -0.2050 0.030 Uiso 0.50 1 calc PR A 2
Fe4B Fe 0.38106(8) 0.63939(9) -0.39127(6) 0.0235(2) Uani 0.50 1 d P A 2
C67B C 0.3033(5) 0.6963(4) -0.2877(3) 0.0217(15) Uani 0.50 1 d PD A 2
C68B C 0.4017(5) 0.7263(6) -0.3067(4) 0.035(2) Uani 0.50 1 d PD A 2
H68B H 0.4615 0.7135 -0.2767 0.041 Uiso 0.50 1 calc PR A 2
C69B C 0.3956(6) 0.7785(5) -0.3775(4) 0.034(2) Uani 0.50 1 d PD A 2
H69B H 0.4502 0.8066 -0.4039 0.041 Uiso 0.50 1 calc PR A 2
C70B C 0.2933(5) 0.7812(5) -0.4020(4) 0.0301(18) Uani 0.50 1 d PD A 2
H70B H 0.2674 0.8117 -0.4482 0.036 Uiso 0.50 1 calc PR A 2
C71B C 0.2355(6) 0.7310(7) -0.3466(5) 0.026(4) Uani 0.50 1 d PD A 2
H71B H 0.1644 0.7223 -0.3487 0.032 Uiso 0.50 1 calc PR A 2
C72B C 0.4369(6) 0.5750(5) -0.4971(4) 0.045(2) Uani 0.50 1 d PD A 2
H72B H 0.4347 0.6069 -0.5462 0.054 Uiso 0.50 1 calc PR A 2
C73B C 0.3558(5) 0.5326(5) -0.4583(4) 0.041(2) Uani 0.50 1 d PD A 2
H73B H 0.2890 0.5315 -0.4769 0.050 Uiso 0.50 1 calc PR A 2
C74B C 0.3903(5) 0.4926(5) -0.3879(4) 0.0352(19) Uani 0.50 1 d PD A 2
H74B H 0.3510 0.4600 -0.3503 0.042 Uiso 0.50 1 calc PR A 2 
C75B C 0.4932(5) 0.5091(5) -0.3826(4) 0.042(2) Uani 0.50 1 d PD A 2
H75B H 0.5359 0.4886 -0.3410 0.050 Uiso 0.50 1 calc PR A 2
C76B C 0.5224(5) 0.5611(5) -0.4495(4) 0.050(2) Uani 0.50 1 d PD A 2
H76B H 0.5874 0.5828 -0.4605 0.060 Uiso 0.50 1 calc PR A 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
N1 0.0217(15) 0.0163(15) 0.0206(15) 0.0011(12) -0.0002(12) -0.0008(13)
N2 0.0199(15) 0.0156(15) 0.0218(15) 0.0033(12) -0.0027(13) 0.0010(12)
N3 0.0276(16) 0.0164(15) 0.0197(15) -0.0002(12) -0.0018(13) -0.0035(13)
O1 0.0320(14) 0.0200(14) 0.0184(12) 0.0004(10) -0.0003(11) 0.0070(12)
O2 0.075(2) 0.0212(15) 0.0296(14) -0.0005(12) -0.0207(14) 0.0052(14)
Fe1 0.0186(3) 0.0313(3) 0.0234(3) 0.0006(2) -0.0001(2) -0.0031(2)
C1 0.0143(17) 0.0229(19) 0.0206(18) -0.0031(15) -0.0019(14) -0.0041(15)
C2 0.027(2) 0.0222(19) 0.029(2) -0.0039(16) -0.0036(17) -0.0053(17)
C3 0.028(2) 0.031(2) 0.0225(19) -0.0106(16) 0.0000(16) -0.0039(17)
C4 0.0200(19) 0.031(2) 0.0204(18) 0.0002(16) 0.0011(15) -0.0040(17)
C5 0.0226(19) 0.0227(19) 0.0187(17) -0.0007(15) -0.0026(15) -0.0035(16)
C6 0.023(2) 0.090(4) 0.034(2) 0.015(3) -0.0093(19) -0.019(2)
C7 0.014(2) 0.084(4) 0.055(3) 0.029(3) 0.002(2) 0.006(2)
C8 0.024(2) 0.084(4) 0.047(3) 0.005(3) 0.009(2) 0.005(2)
C9 0.023(2) 0.082(4) 0.035(2) 0.020(2) -0.0048(19) -0.018(2)
C10 0.033(2) 0.075(3) 0.032(2) 0.019(2) -0.0118(19) -0.033(2)
C11 0.0117(17) 0.023(2) 0.0236(18) 0.0000(16) 0.0011(15) -0.0028(16)
C12 0.0159(17) 0.0189(18) 0.0177(17) 0.0023(15) -0.0004(14) -0.0042(15)
C13 0.0139(17) 0.0170(18) 0.0215(17) 0.0009(14) -0.0004(14) -0.0035(15)
C14 0.0211(19) 0.0139(18) 0.0224(18) 0.0054(14) -0.0076(15) -0.0004(15)
C15 0.022(2) 0.022(2) 0.041(2) 0.0015(17) -0.0046(17) -0.0057(17)
C16 0.031(2) 0.025(2) 0.057(3) -0.0113(19) -0.014(2) -0.0087(18)
C17 0.032(2) 0.021(2) 0.051(2) -0.0133(18) -0.009(2) 0.0031(18)
C18 0.0198(19) 0.029(2) 0.045(2) -0.0077(18) -0.0044(18) 0.0000(17)
C19 0.0233(19) 0.0193(19) 0.031(2) -0.0022(16) -0.0068(16) -0.0050(16)
C20 0.0163(18) 0.0182(19) 0.0231(18) 0.0055(15) -0.0011(15) -0.0073(15)
C21 0.0156(18) 0.0249(19) 0.0154(17) -0.0013(15) 0.0031(14) 0.0011(15)
C22 0.0195(19) 0.034(2) 0.0259(19) 0.0047(17) -0.0032(16) -0.0076(17)
C23 0.020(2) 0.050(3) 0.0216(19) -0.0032(18) -0.0051(16) -0.0026(19)
C24 0.032(2) 0.044(3) 0.0202(19) 0.0059(18) -0.0037(17) 0.008(2)
C25 0.039(2) 0.030(2) 0.026(2) 0.0133(17) 0.0017(18) -0.0031(19)
C26 0.027(2) 0.027(2) 0.0203(18) 0.0026(16) 0.0006(16) -0.0045(17)
C27 0.0231(19) 0.0183(19) 0.0205(18) 0.0053(15) -0.0073(15) -0.0073(16)
C28 0.0225(19) 0.024(2) 0.0203(18) 0.0010(16) -0.0061(15) -0.0041(17)
Fe2 0.0186(3) 0.0280(3) 0.0261(3) -0.0043(2) -0.0032(2) -0.0071(2)
C29 0.0201(19) 0.027(2) 0.0211(18) -0.0047(16) -0.0022(15) -0.0057(16)
C30 0.0214(19) 0.025(2) 0.0264(19) -0.0045(16) -0.0018(16) -0.0050(16)
C31 0.0198(19) 0.032(2) 0.027(2) -0.0096(17) -0.0019(16) -0.0039(17)
C32 0.0175(18) 0.038(2) 0.0237(19) 0.0007(17) -0.0016(16) -0.0103(17)
C33 0.0238(19) 0.029(2) 0.0209(18) -0.0001(16) -0.0028(16) -0.0091(17)
C34 0.023(2) 0.048(3) 0.034(2) 0.000(2) -0.0003(18) -0.010(2)
C35 0.023(2) 0.038(2) 0.057(3) 0.002(2) -0.0094(19) -0.0151(19)
C36 0.024(2) 0.039(2) 0.037(2) -0.0094(19) -0.0032(18) -0.0067(18)
C37 0.021(2) 0.043(3) 0.034(2) -0.0018(18) -0.0080(17) -0.0057(18)
C38 0.020(2) 0.041(2) 0.038(2) -0.008(2) -0.0012(18) -0.0059(18)
N4 0.0272(17) 0.0170(16) 0.0226(16) 0.0014(13) 0.0028(13) 0.0039(13)
N5 0.0185(15) 0.0159(15) 0.0189(15) -0.0014(12) -0.0032(13) 0.0031(12)
O3 0.0291(14) 0.0232(14) 0.0261(13) 0.0012(11) 0.0041(11) 0.0056(12)
O4 0.0264(14) 0.0231(14) 0.0227(13) 0.0007(11) -0.0022(11) 0.0055(12)
Fe3 0.0386(3) 0.0264(3) 0.0232(3) 0.0001(2) -0.0011(2) -0.0040(3)
C39 0.0233(19) 0.028(2) 0.0187(18) -0.0019(16) 0.0006(16) -0.0020(16)
C40 0.041(2) 0.023(2) 0.028(2) 0.0028(17) 0.0047(18) -0.0080(18)
C41 0.044(2) 0.044(3) 0.026(2) 0.0067(18) 0.0057(19) -0.016(2)
C42 0.039(2) 0.038(2) 0.026(2) -0.0036(18) 0.0040(18) -0.001(2)
C43 0.036(2) 0.021(2) 0.0233(19) 0.0033(16) 0.0025(17) -0.0017(17)
C44 0.037(2) 0.074(3) 0.037(2) -0.016(2) -0.003(2) -0.007(2)
C45 0.044(3) 0.039(3) 0.062(3) -0.005(2) -0.022(2) 0.003(2)
C46 0.056(3) 0.053(3) 0.037(2) 0.013(2) -0.017(2) -0.002(2)
C47 0.060(3) 0.046(3) 0.034(2) -0.005(2) -0.018(2) -0.006(2)
C48 0.061(3) 0.052(3) 0.043(3) 0.005(2) -0.019(2) -0.025(2)
C49 0.0206(19) 0.0173(19) 0.0190(18) -0.0020(15) -0.0037(15)  -0.0050(16)
C50 0.0169(18) 0.0186(18) 0.0166(17) -0.0013(15) -0.0027(14)  -0.0046(15)
C51 0.0154(17) 0.0228(19) 0.0189(18) -0.0060(15) -0.0035(15) -0.0053(16)
C52 0.0172(18) 0.0222(19) 0.0192(17) -0.0015(15) 0.0019(15) 0.0011(15)
C53 0.0190(19) 0.028(2) 0.041(2) 0.0098(18) -0.0054(17) -0.0004(17)
C54 0.032(2) 0.028(2) 0.067(3) 0.020(2) 0.006(2) -0.0036(19)
C55 0.030(2) 0.046(3) 0.033(2) 0.019(2) 0.0045(19) 0.016(2)
C56 0.043(3) 0.047(3) 0.040(2) -0.003(2) -0.021(2) 0.007(2)
C57 0.036(2) 0.033(2) 0.040(2) -0.0026(19) -0.017(2) 0.0006(19)
C58 0.0219(18) 0.0213(19) 0.0167(18) 0.0000(15) -0.0053(15) 0.0004(16)
C59 0.027(2) 0.0209(19) 0.0144(17) 0.0024(15) -0.0037(15) 0.0008(16)
C60 0.029(2) 0.035(2) 0.030(2) -0.0083(18) 0.0020(18) -0.0006(18)
C61 0.035(2) 0.056(3) 0.046(3) -0.013(2) 0.008(2) -0.007(2)
C62 0.041(3) 0.047(3) 0.050(3) -0.017(2) 0.020(2) 0.004(2)
C63 0.051(3) 0.033(2) 0.045(2) -0.020(2) 0.013(2) -0.005(2)
C64 0.031(2) 0.029(2) 0.032(2) -0.0037(18) 0.0000(18) -0.0031(18)
C65 0.0232(19) 0.026(2) 0.0152(17) -0.0045(15) -0.0021(15) -0.0012(16)
C66 0.039(2) 0.031(2) 0.0180(19) -0.0030(17) 0.0019(18) 0.012(2)
Fe4A 0.0181(6) 0.0284(7) 0.0233(6) -0.0010(5) 0.0002(5) -0.0044(5)
C67A 0.019(4) 0.023(4) 0.015(3) 0.001(3) -0.002(3) 0.001(3)
C68A 0.020(6) 0.025(6) 0.012(5) 0.005(4) 0.007(4) -0.006(4)
C69A 0.025(4) 0.029(4) 0.029(4) 0.009(3) -0.009(3) -0.007(4)
C70A 0.027(4) 0.036(4) 0.010(3) -0.002(3) 0.005(3) -0.004(4)
C71A 0.030(4) 0.020(4) 0.020(4) -0.001(3) 0.003(3) -0.007(3)
C72A 0.025(5) 0.114(10) 0.012(5) -0.003(6) 0.000(4) -0.025(6)
C73A 0.062(7) 0.051(7) 0.077(8) -0.010(6) -0.022(6) -0.021(5)
C74A 0.052(6) 0.062(7) 0.061(7) 0.010(5) -0.007(5) -0.041(6)
C75A 0.020(4) 0.044(6) 0.057(6) -0.014(5) 0.006(4) -0.006(4)
C76A 0.034(5) 0.058(7) 0.111(9) 0.048(6) -0.046(6) -0.017(5)
Fe4B 0.0231(6) 0.0223(6) 0.0210(6) 0.0011(5) 0.0019(5) 0.0000(5)
C67B 0.019(4) 0.022(4) 0.023(4) -0.001(3) 0.002(3) -0.005(3)
C68B 0.035(6) 0.051(6) 0.018(5) -0.002(4) -0.015(4) -0.007(5)
C69B 0.051(6) 0.017(4) 0.031(5) 0.004(4) 0.019(5) -0.011(4)
C70B 0.038(5) 0.018(4) 0.028(4) 0.010(3) 0.003(4) 0.001(4)
C71B 0.020(7) 0.022(5) 0.032(6) -0.003(4) 0.003(4) 0.002(4)
C72B 0.075(7) 0.022(4) 0.020(4) 0.005(3) 0.012(4) 0.014(4)
C73B 0.038(5) 0.038(5) 0.045(5) -0.023(4) -0.009(4) 0.004(4)
C74B 0.040(5) 0.022(4) 0.038(5) -0.007(4) 0.012(4) -0.004(4)
C75B 0.043(5) 0.037(5) 0.040(5) -0.008(4) -0.010(4) 0.003(4)
C76B 0.028(5) 0.042(5) 0.074(7) -0.019(5) 0.017(5) -0.005(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
N1 C11 1.358(4) . ?
N1 C1 1.403(4) . ?
N2 C27 1.362(4) . ?
N2 C12 1.367(4) . ?
N3 C28 1.358(4) . ?
N3 C29 1.403(4) . ?
O1 C11 1.228(4) . ?
O2 C28 1.225(4) . ?
Fe1 C6 2.032(4) . ?
Fe1 C4 2.034(3) . ?
Fe1 C7 2.038(4) . ?
Fe1 C1 2.039(3) . ?
Fe1 C8 2.039(4) . ?
Fe1 C2 2.042(3) . ?
Fe1 C9 2.042(4) . ?
Fe1 C3 2.043(3) . ?
Fe1 C5 2.046(3) . ?
Fe1 C10 2.049(4) . ?
C1 C5 1.406(4) . ?
C1 C2 1.432(4) . ?
C2 C3 1.411(4) . ?
C3 C4 1.418(4) . ?
C4 C5 1.423(4) . ?
C6 C7 1.391(6) . ?
C6 C10 1.409(5) . ?
C7 C8 1.423(6) . ?
C8 C9 1.406(6) . ?
C9 C10 1.428(6) . ?
C11 C12 1.476(4) . ?
C12 C13 1.392(4) . ?
C13 C20 1.411(4) . ?
C13 C14 1.491(4) . ?
C14 C15 1.392(4) . ?
C14 C19 1.399(4) . ?
C15 C16 1.379(5) . ?
C16 C17 1.367(5) . ?
C17 C18 1.388(5) . ?
C18 C19 1.382(5) . ?
C20 C27 1.394(4) . ?
C20 C21 1.487(4) . ?
C21 C22 1.388(4) . ?
C21 C26 1.391(4) . ?
C22 C23 1.388(5) . ?
C23 C24 1.366(5) . ?
C24 C25 1.383(5) . ?
C25 C26 1.384(5) . ?
C27 C28 1.471(4) . ?
Fe2 C33 2.032(3) . ?
Fe2 C36 2.035(3) . ?
Fe2 C37 2.035(3) . ?
Fe2 C31 2.036(3) . ?
Fe2 C32 2.038(3) . ?
Fe2 C34 2.039(3) . ?
Fe2 C38 2.041(3) . ?
Fe2 C35 2.043(3) . ?
Fe2 C29 2.054(3) . ?
Fe2 C30 2.059(3) . ?
C29 C33 1.416(4) . ?
C29 C30 1.422(4) . ?
C30 C31 1.419(4) . ?
C31 C32 1.415(4) . ?
C32 C33 1.418(4) . ?
C34 C38 1.412(4) . ?
C34 C35 1.420(4) . ?
C35 C36 1.408(4) . ?
C36 C37 1.403(4) . ?
C37 C38 1.417(4) . ?
N4 C49 1.348(4) . ?
N4 C39 1.414(4) . ?
N5 C65 1.368(4) . ?
N5 C50 1.371(4) . ?
O3 C49 1.228(4) . ?
O4 C66 1.205(4) . ?
Fe3 C41 2.021(4) . ?
Fe3 C44 2.024(4) . ?
Fe3 C40 2.030(4) . ?
Fe3 C48 2.034(4) . ?
Fe3 C42 2.035(4) . ?
Fe3 C45 2.037(4) . ?
Fe3 C46 2.046(4) . ?
Fe3 C47 2.047(4) . ?
Fe3 C43 2.054(3) . ?
Fe3 C39 2.060(3) . ?
C39 C40 1.410(4) . ?
C39 C43 1.421(4) . ?
C40 C41 1.413(4) . ?
C41 C42 1.412(4) . ?
C42 C43 1.420(4) . ?
C44 C45 1.413(5) . ?
C44 C48 1.416(5) . ?
C45 C46 1.408(5) . ?
C46 C47 1.402(5) . ?
C47 C48 1.414(4) . ?
C49 C50 1.480(4) . ?
C50 C51 1.388(4) . ?
C51 C58 1.408(4) . ?
C51 C52 1.485(4) . ?
C52 C53 1.379(5) . ?
C52 C57 1.385(5) . ?
C53 C54 1.389(5) . ?
C54 C55 1.371(5) . ?
C55 C56 1.372(6) . ?
C56 C57 1.380(5) . ?
C58 C65 1.398(4) . ?
C58 C59 1.488(4) . ?
C59 C60 1.383(5) . ?
C59 C64 1.386(4) . ?
C60 C61 1.382(5) . ?
C61 C62 1.368(5) . ?
C62 C63 1.372(6) . ?
C63 C64 1.381(5) . ?
C65 C66 1.463(5) . ?
C66 N6A 1.370(6) . ?
C66 N6B 1.467(6) . ?
N6A C67A 1.404(7) . ?
Fe4A C72A 1.995(8) . ?
Fe4A C76A 2.009(7) . ?
Fe4A C67A 2.019(6) . ?
Fe4A C70A 2.031(6) . ?
Fe4A C68A 2.038(10) . ?
Fe4A C71A 2.035(6) . ?
Fe4A C73A 2.042(9) . ?
Fe4A C69A 2.049(6) . ?
Fe4A C75A 2.046(7) . ?
Fe4A C74A 2.065(8) . ?
C67A C68A 1.414(7) . ?
C67A C71A 1.416(6) . ?
C68A C69A 1.415(7) . ?
C69A C70A 1.416(6) . ?
C70A C71A 1.413(6) . ?
C72A C73A 1.407(7) . ?
C72A C76A 1.425(7) . ?
C73A C74A 1.389(7) . ?
C74A C75A 1.398(6) . ?
C75A C76A 1.426(6) . ?
N6B C67B 1.420(7) . ?
Fe4B C68B 2.035(8) . ?
Fe4B C67B 2.040(6) . ?
Fe4B C76B 2.044(7) . ?
Fe4B C72B 2.052(7) . ?
Fe4B C69B 2.053(7) . ?
Fe4B C75B 2.054(7) . ?
Fe4B C73B 2.055(7) . ?
Fe4B C74B 2.057(6) . ?
Fe4B C70B 2.062(6) . ?
Fe4B C71B 2.072(10) . ?
C67B C71B 1.413(7) . ?
C67B C68B 1.421(6) . ?
C68B C69B 1.409(6) . ?
C69B C70B 1.411(6) . ?
C70B C71B 1.418(7) . ?
C72B C73B 1.412(6) . ?
C72B C76B 1.417(6) . ?
C73B C74B 1.400(6) . ?
C74B C75B 1.402(6) . ?
C75B C76B 1.412(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
C11 N1 C1 126.0(3) . . ?
C27 N2 C12 109.9(3) . . ?
C28 N3 C29 127.4(3) . . ?
C6 Fe1 C4 153.82(17) . . ?
C6 Fe1 C7 39.98(17) . . ?
C4 Fe1 C7 165.56(17) . . ?
C6 Fe1 C1 104.61(14) . . ?
C4 Fe1 C1 68.11(12) . . ?
C7 Fe1 C1 119.04(15) . . ?
C6 Fe1 C8 68.00(18) . . ?
C4 Fe1 C8 128.34(15) . . ?
C7 Fe1 C8 40.87(16) . . ?
C1 Fe1 C8 156.14(17) . . ?
C6 Fe1 C2 123.47(15) . . ?
C4 Fe1 C2 68.47(13) . . ?
C7 Fe1 C2 107.92(17) . . ?
C1 Fe1 C2 41.08(11) . . ?
C8 Fe1 C2 122.79(18) . . ?
C6 Fe1 C9 68.21(16) . . ?
C4 Fe1 C9 109.64(15) . . ?
C7 Fe1 C9 68.20(18) . . ?
C1 Fe1 C9 160.03(16) . . ?
C8 Fe1 C9 40.30(17) . . ?
C2 Fe1 C9 158.28(16) . . ?
C6 Fe1 C3 161.93(16) . . ?
C4 Fe1 C3 40.69(11) . . ?
C7 Fe1 C3 127.70(19) . . ?
C1 Fe1 C3 68.19(12) . . ?
C8 Fe1 C3 111.51(17) . . ?
C2 Fe1 C3 40.41(11) . . ?
C9 Fe1 C3 123.98(15) . . ?
C6 Fe1 C5 117.45(16) . . ?
C4 Fe1 C5 40.83(11) . . ?
C7 Fe1 C5 152.38(15) . . ?
C1 Fe1 C5 40.26(11) . . ?
C8 Fe1 C5 163.48(16) . . ?
C2 Fe1 C5 68.70(12) . . ?
C9 Fe1 C5 124.99(16) . . ?
C3 Fe1 C5 68.50(12) . . ?
C6 Fe1 C10 40.41(15) . . ?
C4 Fe1 C10 120.57(15) . . ?
C7 Fe1 C10 67.8(2) . . ?
C1 Fe1 C10 121.80(14) . . ?
C8 Fe1 C10 68.14(19) . . ?
C2 Fe1 C10 159.41(14) . . ?
C9 Fe1 C10 40.86(16) . . ?
C3 Fe1 C10 157.49(14) . . ?
C5 Fe1 C10 105.21(16) . . ?
N1 C1 C5 129.1(3) . . ?
N1 C1 C2 122.0(3) . . ?
C5 C1 C2 108.8(3) . . ?
N1 C1 Fe1 123.1(2) . . ?
C5 C1 Fe1 70.16(18) . . ?
C2 C1 Fe1 69.58(18) . . ?
C3 C2 C1 107.2(3) . . ?
C3 C2 Fe1 69.84(19) . . ?
C1 C2 Fe1 69.34(17) . . ?
C2 C3 C4 108.4(3) . . ?
C2 C3 Fe1 69.75(19) . . ?
C4 C3 Fe1 69.33(18) . . ?
C3 C4 C5 108.2(3) . . ?
C3 C4 Fe1 69.98(19) . . ?
C5 C4 Fe1 70.03(18) . . ?
C1 C5 C4 107.5(3) . . ?
C1 C5 Fe1 69.58(18) . . ?
C4 C5 Fe1 69.15(18) . . ?
C7 C6 C10 109.0(4) . . ?
C7 C6 Fe1 70.2(2) . . ?
C10 C6 Fe1 70.4(2) . . ?
C6 C7 C8 108.0(4) . . ?
C6 C7 Fe1 69.8(2) . . ?
C8 C7 Fe1 69.6(2) . . ?
C9 C8 C7 107.9(4) . . ?
C9 C8 Fe1 70.0(2) . . ?
C7 C8 Fe1 69.5(2) . . ?
C8 C9 C10 107.8(4) . . ?
C8 C9 Fe1 69.7(2) . . ?
C10 C9 Fe1 69.8(2) . . ?
C6 C10 C9 107.2(4) . . ?
C6 C10 Fe1 69.2(2) . . ?
C9 C10 Fe1 69.3(2) . . ?
O1 C11 N1 122.7(3) . . ?
O1 C11 C12 122.6(3) . . ?
N1 C11 C12 114.6(3) . . ?
N2 C12 C13 108.0(3) . . ?
N2 C12 C11 117.6(3) . . ?
C13 C12 C11 133.9(3) . . ?
C12 C13 C20 106.9(3) . . ?
C12 C13 C14 127.6(3) . . ?
C20 C13 C14 125.4(3) . . ?
C15 C14 C19 118.8(3) . . ?
C15 C14 C13 121.7(3) . . ?
C19 C14 C13 119.5(3) . . ?
C16 C15 C14 120.4(3) . . ?
C17 C16 C15 120.4(3) . . ?
C16 C17 C18 120.5(3) . . ?
C19 C18 C17 119.6(3) . . ?
C18 C19 C14 120.4(3) . . ?
C27 C20 C13 107.5(3) . . ?
C27 C20 C21 126.0(3) . . ?
C13 C20 C21 126.4(3) . . ?
C22 C21 C26 118.6(3) . . ?
C22 C21 C20 120.5(3) . . ?
C26 C21 C20 121.0(3) . . ?
C21 C22 C23 121.0(3) . . ?
C24 C23 C22 119.9(3) . . ?
C23 C24 C25 120.1(3) . . ?
C26 C25 C24 120.4(3) . . ?
C25 C26 C21 120.1(3) . . ?
N2 C27 C20 107.7(3) . . ?
N2 C27 C28 120.1(3) . . ?
C20 C27 C28 132.2(3) . . ?
O2 C28 N3 123.2(3) . . ?
O2 C28 C27 122.5(3) . . ?
N3 C28 C27 114.3(3) . . ?
C33 Fe2 C36 151.58(13) . . ?
C33 Fe2 C37 117.13(14) . . ?
C36 Fe2 C37 40.34(12) . . ?
C33 Fe2 C31 68.52(13) . . ?
C36 Fe2 C31 109.95(13) . . ?
C37 Fe2 C31 129.05(13) . . ?
C33 Fe2 C32 40.79(11) . . ?
C36 Fe2 C32 119.14(13) . . ?
C37 Fe2 C32 107.97(14) . . ?
C31 Fe2 C32 40.64(12) . . ?
C33 Fe2 C34 126.72(13) . . ?
C36 Fe2 C34 68.06(14) . . ?
C37 Fe2 C34 68.17(14) . . ?
C31 Fe2 C34 152.80(14) . . ?
C32 Fe2 C34 164.92(14) . . ?
C33 Fe2 C38 106.24(14) . . ?
C36 Fe2 C38 68.14(13) . . ?
C37 Fe2 C38 40.69(12) . . ?
C31 Fe2 C38 166.13(14) . . ?
C32 Fe2 C38 127.21(14) . . ?
C34 Fe2 C38 40.50(12) . . ?
C33 Fe2 C35 165.59(13) . . ?
C36 Fe2 C35 40.39(12) . . ?
C37 Fe2 C35 68.10(14) . . ?
C31 Fe2 C35 119.80(14) . . ?
C32 Fe2 C35 152.96(14) . . ?
C34 Fe2 C35 40.69(12) . . ?
C38 Fe2 C35 68.32(14) . . ?
C33 Fe2 C29 40.56(11) . . ?
C36 Fe2 C29 167.28(14) . . ?
C37 Fe2 C29 150.74(13) . . ?
C31 Fe2 C29 67.89(12) . . ?
C32 Fe2 C29 68.03(12) . . ?
C34 Fe2 C29 107.75(13) . . ?
C38 Fe2 C29 117.11(13) . . ?
C35 Fe2 C29 128.77(14) . . ?
C33 Fe2 C30 68.61(13) . . ?
C36 Fe2 C30 129.83(13) . . ?
C37 Fe2 C30 167.41(12) . . ?
C31 Fe2 C30 40.54(11) . . ?
C32 Fe2 C30 68.41(13) . . ?
C34 Fe2 C30 118.49(14) . . ?
C38 Fe2 C30 151.08(13) . . ?
C35 Fe2 C30 109.27(14) . . ?
C29 Fe2 C30 40.46(11) . . ?
N3 C29 C33 122.0(3) . . ?
N3 C29 C30 129.3(3) . . ?
C33 C29 C30 108.7(3) . . ?
N3 C29 Fe2 128.9(2) . . ?
C33 C29 Fe2 68.89(17) . . ?
C30 C29 Fe2 69.97(18) . . ?
C31 C30 C29 107.0(3) . . ?
C31 C30 Fe2 68.86(18) . . ?
C29 C30 Fe2 69.56(18) . . ?
C32 C31 C30 108.7(3) . . ?
C32 C31 Fe2 69.77(18) . . ?
C30 C31 Fe2 70.60(18) . . ?
C31 C32 C33 107.8(3) . . ?
C31 C32 Fe2 69.59(18) . . ?
C33 C32 Fe2 69.36(18) . . ?
C29 C33 C32 107.7(3) . . ?
C29 C33 Fe2 70.55(17) . . ?
C32 C33 Fe2 69.86(18) . . ?
C38 C34 C35 108.2(3) . . ?
C38 C34 Fe2 69.81(19) . . ?
C35 C34 Fe2 69.80(19) . . ?
C36 C35 C34 107.5(3) . . ?
C36 C35 Fe2 69.5(2) . . ?
C34 C35 Fe2 69.50(19) . . ?
C37 C36 C35 108.6(3) . . ?
C37 C36 Fe2 69.8(2) . . ?
C35 C36 Fe2 70.1(2) . . ?
C36 C37 C38 108.1(3) . . ?
C36 C37 Fe2 69.8(2) . . ?
C38 C37 Fe2 69.9(2) . . ?
C34 C38 C37 107.6(3) . . ?
C34 C38 Fe2 69.7(2) . . ?
C37 C38 Fe2 69.44(19) . . ?
C49 N4 C39 125.9(3) . . ?
C65 N5 C50 109.8(3) . . ?
C41 Fe3 C44 150.05(16) . . ?
C41 Fe3 C40 40.83(12) . . ?
C44 Fe3 C40 116.57(15) . . ?
C41 Fe3 C48 166.79(15) . . ?
C44 Fe3 C48 40.83(14) . . ?
C40 Fe3 C48 152.10(14) . . ?
C41 Fe3 C42 40.73(12) . . ?
C44 Fe3 C42 167.65(16) . . ?
C40 Fe3 C42 68.55(14) . . ?
C48 Fe3 C42 130.06(16) . . ?
C41 Fe3 C45 115.95(16) . . ?
C44 Fe3 C45 40.71(14) . . ?
C40 Fe3 C45 104.90(15) . . ?
C48 Fe3 C45 68.59(16) . . ?
C42 Fe3 C45 151.15(16) . . ?
C41 Fe3 C46 106.62(16) . . ?
C44 Fe3 C46 68.06(16) . . ?
C40 Fe3 C46 125.21(15) . . ?
C48 Fe3 C46 68.21(16) . . ?
C42 Fe3 C46 119.24(15) . . ?
C45 Fe3 C46 40.34(13) . . ?
C41 Fe3 C47 127.93(15) . . ?
C44 Fe3 C47 67.93(15) . . ?
C40 Fe3 C47 163.82(14) . . ?
C48 Fe3 C47 40.53(13) . . ?
C42 Fe3 C47 110.51(15) . . ?
C45 Fe3 C47 67.71(15) . . ?
C46 Fe3 C47 40.05(13) . . ?
C41 Fe3 C43 68.48(14) . . ?
C44 Fe3 C43 128.89(15) . . ?
C40 Fe3 C43 68.46(13) . . ?
C48 Fe3 C43 110.57(15) . . ?
C42 Fe3 C43 40.64(12) . . ?
C45 Fe3 C43 164.98(15) . . ?
C46 Fe3 C43 154.40(14) . . ?
C47 Fe3 C43 122.11(14) . . ?
C41 Fe3 C39 67.97(13) . . ?
C44 Fe3 C39 108.10(14) . . ?
C40 Fe3 C39 40.33(11) . . ?
C48 Fe3 C39 120.48(14) . . ?
C42 Fe3 C39 67.91(13) . . ?
C45 Fe3 C39 126.08(14) . . ?
C46 Fe3 C39 163.05(14) . . ?
C47 Fe3 C39 155.51(14) . . ?
C43 Fe3 C39 40.41(11) . . ?
C40 C39 N4 124.9(3) . . ?
C40 C39 C43 108.5(3) . . ?
N4 C39 C43 126.6(3) . . ?
C40 C39 Fe3 68.70(19) . . ?
N4 C39 Fe3 126.5(2) . . ?
C43 C39 Fe3 69.59(19) . . ?
C39 C40 C41 107.8(3) . . ?
C39 C40 Fe3 70.97(19) . . ?
C41 C40 Fe3 69.2(2) . . ?
C42 C41 C40 108.3(3) . . ?
C42 C41 Fe3 70.2(2) . . ?
C40 C41 Fe3 69.9(2) . . ?
C41 C42 C43 108.2(3) . . ?
C41 C42 Fe3 69.1(2) . . ?
C43 C42 Fe3 70.4(2) . . ?
C42 C43 C39 107.2(3) . . ?
C42 C43 Fe3 69.0(2) . . ?
C39 C43 Fe3 70.00(19) . . ?
C45 C44 C48 108.4(3) . . ?
C45 C44 Fe3 70.1(2) . . ?
C48 C44 Fe3 70.0(2) . . ?
C46 C45 C44 107.7(3) . . ?
C46 C45 Fe3 70.2(2) . . ?
C44 C45 Fe3 69.2(2) . . ?
C47 C46 C45 108.1(3) . . ?
C47 C46 Fe3 70.0(2) . . ?
C45 C46 Fe3 69.5(2) . . ?
C46 C47 C48 108.7(3) . . ?
C46 C47 Fe3 69.9(2) . . ?
C48 C47 Fe3 69.2(2) . . ?
C47 C48 C44 107.0(3) . . ?
C47 C48 Fe3 70.2(2) . . ?
C44 C48 Fe3 69.2(2) . . ?
O3 C49 N4 123.1(3) . . ?
O3 C49 C50 121.0(3) . . ?
N4 C49 C50 116.0(3) . . ?
N5 C50 C51 108.0(3) . . ?
N5 C50 C49 118.7(3) . . ?
C51 C50 C49 133.1(3) . . ?
C50 C51 C58 107.2(3) . . ?
C50 C51 C52 128.0(3) . . ?
C58 C51 C52 124.7(3) . . ?
C53 C52 C57 118.5(3) . . ?
C53 C52 C51 122.1(3) . . ?
C57 C52 C51 119.4(3) . . ?
C52 C53 C54 120.2(4) . . ?
C55 C54 C53 120.5(4) . . ?
C54 C55 C56 119.8(4) . . ?
C55 C56 C57 119.8(4) . . ?
C56 C57 C52 121.2(4) . . ?
C65 C58 C51 107.6(3) . . ?
C65 C58 C59 126.5(3) . . ?
C51 C58 C59 126.0(3) . . ?
C60 C59 C64 118.6(3) . . ?
C60 C59 C58 120.3(3) . . ?
C64 C59 C58 121.0(3) . . ?
C61 C60 C59 120.9(3) . . ?
C62 C61 C60 119.7(4) . . ?
C61 C62 C63 120.5(4) . . ?
C62 C63 C64 120.0(4) . . ?
C63 C64 C59 120.4(3) . . ?
N5 C65 C58 107.4(3) . . ?
N5 C65 C66 120.0(3) . . ?
C58 C65 C66 132.6(3) . . ?
O4 C66 N6A 120.5(4) . . ?
O4 C66 C65 123.7(3) . . ?
N6A C66 C65 112.2(4) . . ?
O4 C66 N6B 118.4(4) . . ?
N6A C66 N6B 39.5(3) . . ?
C65 C66 N6B 114.3(4) . . ?
C66 N6A C67A 126.8(5) . . ?
C72A Fe4A C76A 41.7(2) . . ?
C72A Fe4A C67A 107.6(3) . . ?
C76A Fe4A C67A 113.9(3) . . ?
C72A Fe4A C70A 171.6(3) . . ?
C76A Fe4A C70A 131.9(3) . . ?
C67A Fe4A C70A 68.7(2) . . ?
C72A Fe4A C68A 114.2(3) . . ?
C76A Fe4A C68A 146.1(3) . . ?
C67A Fe4A C68A 40.8(2) . . ?
C70A Fe4A C68A 68.4(3) . . ?
C72A Fe4A C71A 131.7(3) . . ?
C76A Fe4A C71A 108.0(3) . . ?
C67A Fe4A C71A 40.88(17) . . ?
C70A Fe4A C71A 40.66(18) . . ?
C68A Fe4A C71A 68.4(3) . . ?
C72A Fe4A C73A 40.8(2) . . ?
C76A Fe4A C73A 69.0(3) . . ?
C67A Fe4A C73A 132.0(3) . . ?
C70A Fe4A C73A 147.2(3) . . ?
C68A Fe4A C73A 109.2(4) . . ?
C71A Fe4A C73A 171.3(3) . . ?
C72A Fe4A C69A 146.2(3) . . ?
C76A Fe4A C69A 171.8(3) . . ?
C67A Fe4A C69A 68.5(2) . . ?
C70A Fe4A C69A 40.61(18) . . ?
C68A Fe4A C69A 40.5(2) . . ?
C71A Fe4A C69A 68.3(2) . . ?
C73A Fe4A C69A 115.8(3) . . ?
C72A Fe4A C75A 68.8(3) . . ?
C76A Fe4A C75A 41.2(2) . . ?
C67A Fe4A C75A 147.2(3) . . ?
C70A Fe4A C75A 109.9(3) . . ?
C68A Fe4A C75A 171.5(3) . . ?
C71A Fe4A C75A 116.1(3) . . ?
C73A Fe4A C75A 67.5(3) . . ?
C69A Fe4A C75A 133.0(3) . . ?
C72A Fe4A C74A 67.8(3) . . ?
C76A Fe4A C74A 68.2(3) . . ?
C67A Fe4A C74A 171.0(3) . . ?
C70A Fe4A C74A 116.9(3) . . ?
C68A Fe4A C74A 132.9(3) . . ?
C71A Fe4A C74A 147.9(3) . . ?
C73A Fe4A C74A 39.5(2) . . ?
C69A Fe4A C74A 110.7(3) . . ?
C75A Fe4A C74A 39.8(2) . . ?
N6A C67A C68A 129.5(5) . . ?
N6A C67A C71A 122.4(5) . . ?
C68A C67A C71A 108.1(5) . . ?
N6A C67A Fe4A 126.7(4) . . ?
C68A C67A Fe4A 70.3(5) . . ?
C71A C67A Fe4A 70.2(3) . . ?
C67A C68A C69A 108.0(6) . . ?
C67A C68A Fe4A 68.9(5) . . ?
C69A C68A Fe4A 70.1(5) . . ?
C68A C69A C70A 107.8(5) . . ?
C68A C69A Fe4A 69.3(5) . . ?
C70A C69A Fe4A 69.0(3) . . ?
C71A C70A C69A 108.2(4) . . ?
C71A C70A Fe4A 69.8(3) . . ?
C69A C70A Fe4A 70.4(4) . . ?
C70A C71A C67A 107.8(4) . . ?
C70A C71A Fe4A 69.5(3) . . ?
C67A C71A Fe4A 68.9(3) . . ?
C73A C72A C76A 108.3(5) . . ?
C73A C72A Fe4A 71.4(5) . . ?
C76A C72A Fe4A 69.7(4) . . ?
C74A C73A C72A 108.1(6) . . ?
C74A C73A Fe4A 71.1(5) . . ?
C72A C73A Fe4A 67.8(5) . . ?
C73A C74A C75A 109.1(6) . . ?
C73A C74A Fe4A 69.3(5) . . ?
C75A C74A Fe4A 69.4(4) . . ?
C74A C75A C76A 108.1(5) . . ?
C74A C75A Fe4A 70.9(4) . . ?
C76A C75A Fe4A 68.0(4) . . ?
C72A C76A C75A 106.5(5) . . ?
C72A C76A Fe4A 68.6(4) . . ?
C75A C76A Fe4A 70.8(4) . . ?
C67B N6B C66 125.3(5) . . ?
C68B Fe4B C67B 40.81(19) . . ?
C68B Fe4B C76B 114.6(3) . . ?
C67B Fe4B C76B 146.5(3) . . ?
C68B Fe4B C72B 148.3(3) . . ?
C67B Fe4B C72B 170.8(3) . . ?
C76B Fe4B C72B 40.5(2) . . ?
C68B Fe4B C69B 40.3(2) . . ?
C67B Fe4B C69B 68.2(2) . . ?
C76B Fe4B C69B 108.6(3) . . ?
C72B Fe4B C69B 118.0(3) . . ?
C68B Fe4B C75B 106.9(3) . . ?
C67B Fe4B C75B 114.6(3) . . ?
C76B Fe4B C75B 40.3(2) . . ?
C72B Fe4B C75B 67.4(2) . . ?
C69B Fe4B C75B 129.9(3) . . ?
C68B Fe4B C73B 168.4(3) . . ?
C67B Fe4B C73B 131.3(3) . . ?
C76B Fe4B C73B 67.7(2) . . ?
C72B Fe4B C73B 40.21(19) . . ?
C69B Fe4B C73B 151.1(3) . . ?
C75B Fe4B C73B 67.0(2) . . ?
C68B Fe4B C74B 129.3(3) . . ?
C67B Fe4B C74B 108.0(2) . . ?
C76B Fe4B C74B 67.7(2) . . ?
C72B Fe4B C74B 67.4(2) . . ?
C69B Fe4B C74B 167.7(3) . . ?
C75B Fe4B C74B 39.89(19) . . ?
C73B Fe4B C74B 39.81(19) . . ?
C68B Fe4B C70B 67.4(3) . . ?
C67B Fe4B C70B 67.5(2) . . ?
C76B Fe4B C70B 132.5(3) . . ?
C72B Fe4B C70B 112.3(3) . . ?
C69B Fe4B C70B 40.11(19) . . ?
C75B Fe4B C70B 169.3(3) . . ?
C73B Fe4B C70B 120.2(3) . . ?
C74B Fe4B C70B 150.6(3) . . ?
C68B Fe4B C71B 67.9(3) . . ?
C67B Fe4B C71B 40.2(2) . . ?
C76B Fe4B C71B 171.8(3) . . ?
C72B Fe4B C71B 133.8(3) . . ?
C69B Fe4B C71B 67.8(3) . . ?
C75B Fe4B C71B 147.7(3) . . ?
C73B Fe4B C71B 111.5(3) . . ?
C74B Fe4B C71B 117.4(3) . . ?
C70B Fe4B C71B 40.1(2) . . ?
C71B C67B N6B 126.4(5) . . ?
C71B C67B C68B 108.1(5) . . ?
N6B C67B C68B 125.5(5) . . ?
C71B C67B Fe4B 71.1(5) . . ?
N6B C67B Fe4B 126.0(4) . . ?
C68B C67B Fe4B 69.4(4) . . ?
C69B C68B C67B 108.3(5) . . ?
C69B C68B Fe4B 70.5(4) . . ?
C67B C68B Fe4B 69.8(4) . . ?
C70B C69B C68B 107.5(5) . . ?
C70B C69B Fe4B 70.3(4) . . ?
C68B C69B Fe4B 69.2(4) . . ?
C69B C70B C71B 108.9(5) . . ?
C69B C70B Fe4B 69.6(4) . . ?
C71B C70B Fe4B 70.3(5) . . ?
C67B C71B C70B 107.2(5) . . ?
C67B C71B Fe4B 68.7(4) . . ?
C70B C71B Fe4B 69.6(4) . . ?
C73B C72B C76B 107.7(5) . . ?
C73B C72B Fe4B 70.0(4) . . ?
C76B C72B Fe4B 69.4(4) . . ?
C74B C73B C72B 108.4(5) . . ?
C74B C73B Fe4B 70.2(4) . . ?
C72B C73B Fe4B 69.8(4) . . ?
C73B C74B C75B 108.0(5) . . ?
C73B C74B Fe4B 70.0(4) . . ?
C75B C74B Fe4B 70.0(4) . . ?
C74B C75B C76B 108.6(5) . . ?
C74B C75B Fe4B 70.1(4) . . ?
C76B C75B Fe4B 69.5(4) . . ?
C75B C76B C72B 107.3(5) . . ?
C75B C76B Fe4B 70.2(4) . . ?
C72B C76B Fe4B 70.1(4) . . ?

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
N2 H2 O4  0.88 1.96 2.795(4) 157.0 1_656
N5 H5A O1  0.88 2.18 3.020(3) 159.7 1_454

_diffrn_measured_fraction_theta_max    0.977
_diffrn_reflns_theta_full              25.03
_diffrn_measured_fraction_theta_full   0.977
_refine_diff_density_max    0.325
_refine_diff_density_min   -0.380
_refine_diff_density_rms    0.073