Supplementary Material (ESI) for Dalton Transactions
This journal is © The Royal Society of Chemistry 2002

data_global #  *** Added by check_cif

_journal_coden_Cambridge      186

_publ_requested_journal    'J. Chem. Soc. Dalton Trans.'

loop_
_publ_author_name
'Gatto, Elisabetta'
'Gervasio, Giuliana'
'Marabello, Domenica'
'Sappa, Enrico'

_audit_creation_method         'manual editing of a CIF from SHELXL-97'

_publ_contact_author_name     'Prof. Giuliana Gervasio'
_publ_contact_author_address 
;
Dipartimento di Chimica I.F.M.,
Universitą di Torino, 
Via P. Giuria 7,
I-10125 Torino,
Italy
;



_publ_contact_author_email      gervasio@ch.unito.it
_publ_contact_author_fax        '39(011)6707855'
_publ_contact_author_phone      '39(011)6707504'


_publ_section_title
; 
Oligomerisation of isopropenyl-acetylene in the presence of Fe3(CO)12. 
Crystal and molecular structure of the open-cluster isomers 
Fe3(CO)19[H2CC(CH3)CC(H)C(H)C(CO)C(CH3)CH2] and of the binuclear 
complex Fe2(CO)5[C15H18(CO)].
;

#########################################################################

data_complex_1a 

_database_code_CSD	175533


_audit_creation_method            SHELXL-97 

; 
_chemical_formula_sum 
'C21 H12 Fe3 O11' 
_chemical_formula_weight          607.86 

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' 
'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        Monoclinic
_symmetry_space_group_name_H-M    P21/n

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

_cell_length_a                    12.9293(15) 
_cell_length_b                    14.5344(13) 
_cell_length_c                    13.0375(13) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  105.376(8) 
_cell_angle_gamma                 90.00 
_cell_volume                      2362.3(4) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     30 
_cell_measurement_theta_min       10 
_cell_measurement_theta_max       15 

_exptl_crystal_description        'irregular prism'
_exptl_crystal_colour             'dark red' 
_exptl_crystal_size_max           0.75 
_exptl_crystal_size_mid           0.40 
_exptl_crystal_size_min           0.30 
_exptl_crystal_density_diffrn     1.709 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1216 
_exptl_absorpt_coefficient_mu     1.876 
_exptl_absorpt_correction_type    empirical
_exptl_absorpt_correction_T_min   0.089 
_exptl_absorpt_correction_T_max   0.122 
_exptl_absorpt_process_details    psi scan


; 

_diffrn_ambient_temperature       293(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   'Siemens P4' 
_diffrn_measurement_method        teta-2teta
_diffrn_standards_interval_count  50 
_diffrn_standards_decay_%         0 
_diffrn_reflns_number             6785 
_diffrn_reflns_av_R_equivalents   0.0330 
_diffrn_reflns_av_sigmaI/netI     0.0358 
_diffrn_reflns_limit_h_min        -16 
_diffrn_reflns_limit_h_max        1 
_diffrn_reflns_limit_k_min        -1 
_diffrn_reflns_limit_k_max        18 
_diffrn_reflns_limit_l_min        -16 
_diffrn_reflns_limit_l_max        16 
_diffrn_reflns_theta_min          1.97 
_diffrn_reflns_theta_max          27.50 
_reflns_number_total              5389 
_reflns_number_gt                 4021 
_reflns_threshold_expression      >2sigma(I) 

_computing_data_collection        XSCANS
_computing_cell_refinement        XSCANS
_computing_data_reduction         XSCANS
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     XP
_computing_publication_material   XCIF

; 
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^)+(0.0714P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     mixed 
_refine_ls_extinction_method      none 
_refine_ls_number_reflns          5389 
_refine_ls_number_parameters      352 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0663 
_refine_ls_R_factor_gt            0.0449 
_refine_ls_wR_factor_ref          0.1179 
_refine_ls_wR_factor_gt           0.1064 
_refine_ls_goodness_of_fit_ref    1.028 
_refine_ls_restrained_S_all       1.028 
_refine_ls_shift/su_max           0.026 
_refine_ls_shift/su_mean          0.002 

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_multiplicit 
_atom_site_calc_flag 
_atom_site_refinement_flags 
_atom_site_disorder_assembly 
_atom_site_disorder_group 
Fe1 Fe 0.70651(4) 0.07600(3) 0.67507(3) 0.04595(14) Uani 1 1 d . . . 
Fe2 Fe 0.81086(4) 0.13028(3) 0.52620(3) 0.04391(13) Uani 1 1 d . . . 
Fe3 Fe 0.76338(4) 0.01102(3) 0.09017(3) 0.04834(14) Uani 1 1 d . . . 
C11 C 0.8210(3) 0.0991(3) 0.7856(3) 0.0622(9) Uani 1 1 d . . . 
O11 O 0.8925(3) 0.1146(3) 0.8548(2) 0.0941(10) Uani 1 1 d . . . 
C12 C 0.6133(3) 0.0317(3) 0.7437(3) 0.0600(9) Uani 1 1 d . . . 
O12 O 0.5538(3) 0.0029(2) 0.7847(3) 0.0905(10) Uani 1 1 d . . . 
C13 C 0.7376(3) -0.0400(2) 0.6475(2) 0.0522(7) Uani 1 1 d . . . 
O13 O 0.7578(3) -0.11482(18) 0.6386(2) 0.0728(8) Uani 1 1 d . . . 
C21 C 0.8615(3) 0.2255(3) 0.6121(3) 0.0650(9) Uani 1 1 d . . . 
O21 O 0.8992(3) 0.2854(2) 0.6637(3) 0.1009(12) Uani 1 1 d . . . 
C22 C 0.8671(3) 0.1802(2) 0.4270(3) 0.0553(8) Uani 1 1 d . . . 
O22 O 0.9043(3) 0.2115(2) 0.3660(2) 0.0799(8) Uani 1 1 d . . . 
C23 C 0.9144(3) 0.0459(3) 0.5772(3) 0.0546(8) Uani 1 1 d . . . 
O23 O 0.9790(2) -0.0068(2) 0.6105(2) 0.0766(8) Uani 1 1 d . . . 
C31 C 0.6366(3) -0.0491(2) 0.0643(3) 0.0556(8) Uani 1 1 d . . . 
O31 O 0.5591(2) -0.0889(2) 0.0497(3) 0.0785(8) Uani 1 1 d . . . 
C32 C 0.7085(3) 0.1103(3) 0.0080(2) 0.0593(9) Uani 1 1 d . . . 
O32 O 0.6739(3) 0.17289(19) -0.0406(2) 0.0823(9) Uani 1 1 d . . . 
C33 C 0.8899(4) 0.0687(3) 0.1479(3) 0.0622(9) Uani 1 1 d . . . 
O33 O 0.9684(3) 0.1052(3) 0.1818(3) 0.0908(10) Uani 1 1 d . . . 
C34 C 0.8146(4) -0.0530(3) -0.0075(3) 0.0666(10) Uani 1 1 d . . . 
O34 O 0.8493(3) -0.0949(2) -0.0624(3) 0.1035(12) Uani 1 1 d . . . 
C1 C 0.7187(3) 0.0650(2) 0.2172(2) 0.0454(7) Uani 1 1 d . . . 
O1 O 0.6770(3) 0.13941(16) 0.21364(19) 0.0691(8) Uani 1 1 d . . . 
C2 C 0.7430(2) 0.00427(19) 0.3108(2) 0.0412(6) Uani 1 1 d . . . 
C3 C 0.7900(3) -0.07641(19) 0.2993(2) 0.0435(6) Uani 1 1 d . . . 
C4 C 0.8184(4) -0.1493(2) 0.3818(3) 0.0588(9) Uani 1 1 d . . . 
H4B H 0.875(4) -0.175(3) 0.383(3) 0.076 Uiso 1 1 d . . . 
H4A H 0.817(3) -0.130(3) 0.454(3) 0.076 Uiso 1 1 d . . . 
H4C H 0.771(3) -0.201(3) 0.357(3) 0.076 Uiso 1 1 d . . . 
C5 C 0.8174(3) -0.0948(2) 0.1972(3) 0.0495(7) Uani 1 1 d . . . 
H5A H 0.890(4) -0.100(3) 0.212(3) 0.066 Uiso 1 1 d . . . 
H5B H 0.785(3) -0.149(3) 0.169(3) 0.066 Uiso 1 1 d . . . 
C6 C 0.7162(3) 0.0308(2) 0.4109(2) 0.0415(6) Uani 1 1 d . . . 
H6 H 0.719(3) -0.014(3) 0.454(3) 0.060 Uiso 1 1 d . . . 
C7 C 0.6566(3) 0.1080(2) 0.4254(2) 0.0435(6) Uani 1 1 d . . . 
H7 H 0.631(3) 0.146(2) 0.370(3) 0.060 Uiso 1 1 d . . . 
C8 C 0.6598(3) 0.1322(2) 0.5307(2) 0.0449(6) Uani 1 1 d . . . 
C9 C 0.5955(3) 0.1727(2) 0.5896(2) 0.0503(7) Uani 1 1 d . . . 
C10 C 0.6511(4) 0.2122(3) 0.6878(3) 0.0591(9) Uani 1 1 d . . . 
H10A H 0.706(4) 0.249(3) 0.699(3) 0.076 Uiso 1 1 d . . . 
H10B H 0.615(3) 0.226(3) 0.737(3) 0.076 Uiso 1 1 d . . . 
C14 C 0.4759(4) 0.1614(4) 0.5575(4) 0.0732(11) Uani 1 1 d . . . 
H14B H 0.441(4) 0.216(3) 0.511(4) 0.090 Uiso 1 1 d . . . 
H14A H 0.449(4) 0.149(3) 0.612(4) 0.090 Uiso 1 1 d . . . 
H14C H 0.456(4) 0.115(3) 0.512(4) 0.090 Uiso 1 1 d . . . 

loop_ 
_atom_site_aniso_label 
_atom_site_aniso_U_11 
_atom_site_aniso_U_22 
_atom_site_aniso_U_33 
_atom_site_aniso_U_23 
_atom_site_aniso_U_13 
_atom_site_aniso_U_12 
Fe1 0.0547(3) 0.0477(3) 0.0381(2) -0.00042(18) 0.01695(19) -0.0001(2) 
Fe2 0.0484(3) 0.0421(2) 0.0437(2) -0.00241(17) 0.01649(19) -0.00206(19) 
Fe3 0.0649(3) 0.0444(2) 0.0414(2) -0.00298(18) 0.0241(2) -0.0026(2) 
C11 0.068(2) 0.072(2) 0.0475(18) 0.0041(16) 0.0173(18) -0.0079(19) 
O11 0.088(2) 0.123(3) 0.0594(16) 0.0002(17) -0.0019(16) -0.023(2) 
C12 0.073(2) 0.061(2) 0.0498(18) -0.0003(15) 0.0222(17) 0.0008(19) 
O12 0.104(2) 0.096(2) 0.092(2) 0.0039(17) 0.061(2) -0.0178(19) 
C13 0.063(2) 0.0530(18) 0.0427(15) 0.0056(14) 0.0178(15) 0.0034(16) 
O13 0.107(2) 0.0512(14) 0.0626(15) 0.0089(12) 0.0270(15) 0.0115(15) 
C21 0.071(2) 0.065(2) 0.067(2) -0.0131(18) 0.0318(19) -0.014(2) 
O21 0.110(3) 0.094(2) 0.109(2) -0.053(2) 0.046(2) -0.049(2) 
C22 0.065(2) 0.0456(17) 0.0585(18) -0.0039(14) 0.0227(17) -0.0060(16) 
O22 0.103(2) 0.0696(17) 0.0838(19) 0.0030(15) 0.0529(18) -0.0172(16) 
C23 0.0523(19) 0.0599(19) 0.0530(17) -0.0016(16) 0.0162(15) -0.0074(17) 
O23 0.0584(16) 0.0855(19) 0.083(2) 0.0166(16) 0.0128(14) 0.0172(15) 
C31 0.067(2) 0.0477(17) 0.0526(18) -0.0005(14) 0.0170(16) 0.0080(17) 
O31 0.0651(18) 0.0709(17) 0.097(2) -0.0007(16) 0.0167(16) -0.0050(15) 
C32 0.089(3) 0.0547(19) 0.0380(15) -0.0029(14) 0.0234(17) 0.0000(19) 
O32 0.136(3) 0.0604(16) 0.0527(14) 0.0087(13) 0.0294(16) 0.0107(18) 
C33 0.078(3) 0.062(2) 0.0559(19) -0.0015(16) 0.0333(19) -0.007(2) 
O33 0.082(2) 0.105(2) 0.091(2) -0.0089(18) 0.0320(18) -0.035(2) 
C34 0.091(3) 0.059(2) 0.059(2) -0.0088(17) 0.037(2) -0.002(2) 
O34 0.151(4) 0.088(2) 0.099(2) -0.0250(19) 0.081(3) 0.003(2) 
C1 0.0596(19) 0.0403(15) 0.0403(14) -0.0008(12) 0.0202(13) -0.0007(14) 
O1 0.115(2) 0.0482(13) 0.0546(13) 0.0104(10) 0.0399(15) 0.0264(14) 
C2 0.0472(16) 0.0383(14) 0.0403(14) -0.0005(11) 0.0153(12) -0.0011(13) 
C3 0.0499(17) 0.0356(14) 0.0459(15) -0.0015(12) 0.0142(13) -0.0032(13) 
C4 0.082(3) 0.0400(17) 0.059(2) 0.0062(15) 0.026(2) 0.0118(18) 
C5 0.059(2) 0.0439(16) 0.0500(16) -0.0052(13) 0.0219(15) 0.0024(15) 
C6 0.0508(17) 0.0401(14) 0.0351(13) 0.0035(11) 0.0144(12) -0.0007(13) 
C7 0.0479(17) 0.0461(16) 0.0374(13) 0.0017(12) 0.0128(13) -0.0004(13) 
C8 0.0509(17) 0.0426(15) 0.0426(14) 0.0031(12) 0.0149(13) 0.0028(13) 
C9 0.0552(19) 0.0518(17) 0.0470(15) -0.0001(14) 0.0189(14) 0.0088(15) 
C10 0.075(2) 0.0542(19) 0.0531(18) -0.0091(16) 0.0262(18) 0.0050(18) 
C14 0.059(2) 0.093(3) 0.071(3) -0.008(2) 0.023(2) 0.010(2) 

_geom_special_details 
; 
All esds (except the esd in the dihedral angle between two l.s. planes) 
are estimated using the full covariance matrix.  The cell esds are taken 
into account individually in the estimation of esds in distances, angles 
and torsion angles; correlations between esds in cell parameters are only 
used when they are defined by crystal symmetry.  An approximate (isotropic) 
treatment of cell esds is used for estimating esds involving l.s. planes. 
; 

loop_ 
_geom_bond_atom_site_label_1 
_geom_bond_atom_site_label_2 
_geom_bond_distance 
_geom_bond_site_symmetry_2 
_geom_bond_publ_flag 
Fe1 C13 1.791(4) . ? 
Fe1 C12 1.800(4) . ? 
Fe1 C11 1.802(4) . ? 
Fe1 C8 1.993(3) . ? 
Fe1 C9 2.105(3) . ? 
Fe1 C10 2.126(4) . ? 
Fe1 Fe2 2.7565(6) . ? 
Fe2 C21 1.792(4) . ? 
Fe2 C22 1.796(4) . ? 
Fe2 C23 1.807(4) . ? 
Fe2 C8 1.970(3) . ? 
Fe2 C7 2.102(3) . ? 
Fe2 C6 2.207(3) . ? 
Fe3 C31 1.808(4) . ? 
Fe3 C33 1.815(4) . ? 
Fe3 C32 1.824(4) . ? 
Fe3 C34 1.837(4) . ? 
Fe3 C1 2.050(3) . ? 
Fe3 C5 2.069(3) . ? 
C11 O11 1.131(5) . ? 
C12 O12 1.127(5) . ? 
C13 O13 1.131(4) . ? 
C21 O21 1.128(4) . ? 
C22 O22 1.128(4) . ? 
C23 O23 1.132(4) . ? 
C31 O31 1.129(5) . ? 
C32 O32 1.131(4) . ? 
C33 O33 1.126(5) . ? 
C34 O34 1.119(4) . ? 
C1 O1 1.203(4) . ? 
C1 C2 1.471(4) . ? 
C2 C3 1.347(4) . ? 
C2 C6 1.487(4) . ? 
C3 C4 1.485(4) . ? 
C3 C5 1.490(4) . ? 
C4 H4B 0.82(5) . ? 
C4 H4A 0.98(4) . ? 
C4 H4C 0.97(4) . ? 
C5 H5A 0.91(4) . ? 
C5 H5B 0.92(4) . ? 
C6 C7 1.402(4) . ? 
C6 H6 0.85(4) . ? 
C7 C8 1.407(4) . ? 
C7 H7 0.90(4) . ? 
C8 C9 1.402(4) . ? 
C9 C10 1.412(5) . ? 
C9 C14 1.501(6) . ? 
C10 H10A 0.88(4) . ? 
C10 H10B 0.91(4) . ? 
C14 H14B 1.03(5) . ? 
C14 H14A 0.89(5) . ? 
C14 H14C 0.89(5) . ? 

loop_ 
_geom_angle_atom_site_label_1 
_geom_angle_atom_site_label_2 
_geom_angle_atom_site_label_3 
_geom_angle 
_geom_angle_site_symmetry_1 
_geom_angle_site_symmetry_3 
_geom_angle_publ_flag 
C13 Fe1 C12 88.79(16) . . ? 
C13 Fe1 C11 98.96(17) . . ? 
C12 Fe1 C11 100.69(17) . . ? 
C13 Fe1 C8 102.94(13) . . ? 
C12 Fe1 C8 122.73(15) . . ? 
C11 Fe1 C8 131.12(15) . . ? 
C13 Fe1 C9 132.85(14) . . ? 
C12 Fe1 C9 92.84(16) . . ? 
C11 Fe1 C9 126.77(16) . . ? 
C8 Fe1 C9 39.90(12) . . ? 
C13 Fe1 C10 171.78(16) . . ? 
C12 Fe1 C10 90.60(17) . . ? 
C11 Fe1 C10 89.21(18) . . ? 
C8 Fe1 C10 70.61(13) . . ? 
C9 Fe1 C10 39.00(13) . . ? 
C13 Fe1 Fe2 87.14(10) . . ? 
C12 Fe1 Fe2 165.86(12) . . ? 
C11 Fe1 Fe2 93.33(12) . . ? 
C8 Fe1 Fe2 45.59(9) . . ? 
C9 Fe1 Fe2 80.12(9) . . ? 
C10 Fe1 Fe2 91.50(11) . . ? 
C21 Fe2 C22 89.26(16) . . ? 
C21 Fe2 C23 100.49(18) . . ? 
C22 Fe2 C23 97.92(16) . . ? 
C21 Fe2 C8 99.88(16) . . ? 
C22 Fe2 C8 127.55(15) . . ? 
C23 Fe2 C8 129.94(14) . . ? 
C21 Fe2 C7 129.70(16) . . ? 
C22 Fe2 C7 96.32(14) . . ? 
C23 Fe2 C7 127.79(14) . . ? 
C8 Fe2 C7 40.27(11) . . ? 
C21 Fe2 C6 167.54(16) . . ? 
C22 Fe2 C6 91.82(13) . . ? 
C23 Fe2 C6 91.66(14) . . ? 
C8 Fe2 C6 69.77(12) . . ? 
C7 Fe2 C6 37.86(12) . . ? 
C21 Fe2 Fe1 86.97(12) . . ? 
C22 Fe2 Fe1 171.75(12) . . ? 
C23 Fe2 Fe1 89.98(11) . . ? 
C8 Fe2 Fe1 46.26(8) . . ? 
C7 Fe2 Fe1 80.54(8) . . ? 
C6 Fe2 Fe1 90.31(8) . . ? 
C31 Fe3 C33 166.75(15) . . ? 
C31 Fe3 C32 94.62(17) . . ? 
C33 Fe3 C32 92.61(18) . . ? 
C31 Fe3 C34 95.83(17) . . ? 
C33 Fe3 C34 94.05(18) . . ? 
C32 Fe3 C34 98.57(16) . . ? 
C31 Fe3 C1 84.28(14) . . ? 
C33 Fe3 C1 84.47(14) . . ? 
C32 Fe3 C1 91.29(13) . . ? 
C34 Fe3 C1 170.09(16) . . ? 
C31 Fe3 C5 83.91(15) . . ? 
C33 Fe3 C5 87.56(16) . . ? 
C32 Fe3 C5 173.01(14) . . ? 
C34 Fe3 C5 88.39(16) . . ? 
C1 Fe3 C5 81.77(12) . . ? 
O11 C11 Fe1 179.3(4) . . ? 
O12 C12 Fe1 178.4(4) . . ? 
O13 C13 Fe1 174.3(3) . . ? 
O21 C21 Fe2 175.5(4) . . ? 
O22 C22 Fe2 178.6(4) . . ? 
O23 C23 Fe2 179.1(3) . . ? 
O31 C31 Fe3 177.9(3) . . ? 
O32 C32 Fe3 178.2(3) . . ? 
O33 C33 Fe3 178.6(4) . . ? 
O34 C34 Fe3 176.0(4) . . ? 
O1 C1 C2 124.5(3) . . ? 
O1 C1 Fe3 122.1(2) . . ? 
C2 C1 Fe3 113.4(2) . . ? 
C3 C2 C1 115.7(3) . . ? 
C3 C2 C6 122.7(3) . . ? 
C1 C2 C6 121.6(3) . . ? 
C2 C3 C4 124.9(3) . . ? 
C2 C3 C5 118.5(3) . . ? 
C4 C3 C5 116.6(3) . . ? 
C3 C4 H4B 113(3) . . ? 
C3 C4 H4A 115(2) . . ? 
H4B C4 H4A 111(4) . . ? 
C3 C4 H4C 108(2) . . ? 
H4B C4 H4C 97(4) . . ? 
H4A C4 H4C 111(3) . . ? 
C3 C5 Fe3 110.6(2) . . ? 
C3 C5 H5A 108(3) . . ? 
Fe3 C5 H5A 110(3) . . ? 
C3 C5 H5B 109(2) . . ? 
Fe3 C5 H5B 109(2) . . ? 
H5A C5 H5B 110(3) . . ? 
C7 C6 C2 126.2(3) . . ? 
C7 C6 Fe2 67.01(17) . . ? 
C2 C6 Fe2 123.4(2) . . ? 
C7 C6 H6 117(3) . . ? 
C2 C6 H6 114(3) . . ? 
Fe2 C6 H6 97(3) . . ? 
C6 C7 C8 117.2(3) . . ? 
C6 C7 Fe2 75.13(19) . . ? 
C8 C7 Fe2 64.80(17) . . ? 
C6 C7 H7 119(2) . . ? 
C8 C7 H7 122(2) . . ? 
Fe2 C7 H7 120(2) . . ? 
C9 C8 C7 140.4(3) . . ? 
C9 C8 Fe2 139.3(3) . . ? 
C7 C8 Fe2 74.93(18) . . ? 
C9 C8 Fe1 74.36(18) . . ? 
C7 C8 Fe1 137.9(2) . . ? 
Fe2 C8 Fe1 88.15(13) . . ? 
C8 C9 C10 115.7(3) . . ? 
C8 C9 C14 121.2(3) . . ? 
C10 C9 C14 122.5(3) . . ? 
C8 C9 Fe1 65.74(17) . . ? 
C10 C9 Fe1 71.3(2) . . ? 
C14 C9 Fe1 125.6(3) . . ? 
C9 C10 Fe1 69.7(2) . . ? 
C9 C10 H10A 127(3) . . ? 
Fe1 C10 H10A 108(3) . . ? 
C9 C10 H10B 120(3) . . ? 
Fe1 C10 H10B 120(3) . . ? 
H10A C10 H10B 107(4) . . ? 
C9 C14 H14B 110(3) . . ? 
C9 C14 H14A 113(3) . . ? 
H14B C14 H14A 115(4) . . ? 
C9 C14 H14C 111(3) . . ? 
H14B C14 H14C 101(4) . . ? 
H14A C14 H14C 106(4) . . ? 

_diffrn_measured_fraction_theta_max    0.993 
_diffrn_reflns_theta_full              27.50 
_diffrn_measured_fraction_theta_full   0.993 
_refine_diff_density_max    0.520 
_refine_diff_density_min   -0.642 
_refine_diff_density_rms    0.085 
#===END
#####################################################################

data_complex_1b

_database_code_CSD	175534


_audit_creation_method            SHELXL-97 
_chemical_formula_sum 
'C21 H12 Fe3 O11' 
_chemical_formula_weight          607.86 

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' 
'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' 
'H'  'H'   0.0000   0.0000 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 

_symmetry_cell_setting        monoclinic
_symmetry_space_group_name_H-M    P21/c 

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

_cell_length_a                    14.354(5) 
_cell_length_b                    8.028(3) 
_cell_length_c                    21.089(8) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  100.43(2) 
_cell_angle_gamma                 90.00 
_cell_volume                      2390.0(15) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     30 
_cell_measurement_theta_min       9 
_cell_measurement_theta_max       14 

_exptl_crystal_description        lamina 
_exptl_crystal_colour             'light orange' 
_exptl_crystal_size_max           0.60 
_exptl_crystal_size_mid           0.24 
_exptl_crystal_size_min           0.08 
_exptl_crystal_density_diffrn     1.689 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1216 
_exptl_absorpt_coefficient_mu     1.854 
_exptl_absorpt_correction_type    integration
_exptl_absorpt_correction_T_min   0.620 
_exptl_absorpt_correction_T_max   0.864 

; 

_diffrn_ambient_temperature       293(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   'Siemens P4'
_diffrn_measurement_method        omega-scan 
_diffrn_standards_number          3 
_diffrn_standards_interval_count  50 
_diffrn_standards_decay_%         0 
_diffrn_reflns_number             9380 
_diffrn_reflns_av_R_equivalents   0.0302 
_diffrn_reflns_av_sigmaI/netI     0.0668 
_diffrn_reflns_limit_h_min        -1 
_diffrn_reflns_limit_h_max        20 
_diffrn_reflns_limit_k_min        -11 
_diffrn_reflns_limit_k_max        1 
_diffrn_reflns_limit_l_min        -29 
_diffrn_reflns_limit_l_max        29 
_diffrn_reflns_theta_min          1.96 
_diffrn_reflns_theta_max          36.08 
_reflns_number_total              6981 
_reflns_number_gt                 3673 
_reflns_threshold_expression      >2sigma(I) 

_computing_data_collection        XSCANS 
_computing_cell_refinement        XSCANS 
_computing_data_reduction         XSCANS 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     XP 
_computing_publication_material   XCIF 

; 
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^)+(0.0355P)^2^+0.3260P] where P=(Fo^2^+2Fc^2^)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     mixed 
_refine_ls_extinction_method      none 
_refine_ls_number_reflns          6981 
_refine_ls_number_parameters      352 
_refine_ls_number_restraints      3 
_refine_ls_R_factor_all           0.1185 
_refine_ls_R_factor_gt            0.0476 
_refine_ls_wR_factor_ref          0.1087 
_refine_ls_wR_factor_gt           0.0857 
_refine_ls_goodness_of_fit_ref    1.010 
_refine_ls_restrained_S_all       1.010 
_refine_ls_shift/su_max           0.030 
_refine_ls_shift/su_mean          0.003 

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_multiplicit 
_atom_site_calc_flag 
_atom_site_refinement_flags 
_atom_site_disorder_assembly 
_atom_site_disorder_group 
Fe1 Fe -0.38647(3) 1.08636(6) 0.39901(2) 0.04688(15) Uani 1 1 d . . . 
Fe2 Fe -0.24146(3) 0.95261(6) 0.35681(2) 0.03945(13) Uani 1 1 d . . . 
Fe3 Fe -0.12644(3) 0.96515(6) 0.12089(2) 0.04306(13) Uani 1 1 d . . . 
C11 C -0.3572(3) 1.2825(6) 0.3689(2) 0.0746(12) Uani 1 1 d . . . 
O11 O -0.3399(3) 1.4099(4) 0.34906(18) 0.1198(14) Uani 1 1 d . . . 
C12 C -0.3340(3) 1.1072(5) 0.48261(18) 0.0579(10) Uani 1 1 d . . . 
O12 O -0.3044(2) 1.1227(4) 0.53591(13) 0.0882(9) Uani 1 1 d . . . 
C13 C -0.4991(3) 1.1494(5) 0.41461(19) 0.0698(11) Uani 1 1 d . . . 
O13 O -0.5701(2) 1.1915(5) 0.42558(17) 0.1102(12) Uani 1 1 d . . . 
C21 C -0.1752(3) 0.9842(5) 0.43510(18) 0.0588(9) Uani 1 1 d . . . 
O21 O -0.1292(2) 0.9954(5) 0.48504(13) 0.0934(10) Uani 1 1 d . . . 
C22 C -0.1739(3) 1.1164(5) 0.32745(16) 0.0550(9) Uani 1 1 d . . . 
O22 O -0.1264(2) 1.2218(4) 0.31540(14) 0.0910(10) Uani 1 1 d . . . 
C23 C -0.1741(2) 0.7700(5) 0.34845(17) 0.0531(9) Uani 1 1 d . . . 
O23 O -0.1293(2) 0.6537(4) 0.34662(15) 0.0860(9) Uani 1 1 d . . . 
C31 C -0.2299(3) 0.9690(5) 0.05850(17) 0.0605(10) Uani 1 1 d . . . 
O31 O -0.2973(2) 0.9699(4) 0.02053(14) 0.0961(11) Uani 1 1 d . . . 
C32 C -0.1004(2) 1.1864(5) 0.11398(15) 0.0484(8) Uani 1 1 d . . . 
O32 O -0.0819(2) 1.3222(3) 0.11071(13) 0.0716(8) Uani 1 1 d . . . 
C33 C -0.0483(2) 0.9452(4) 0.19794(18) 0.0527(9) Uani 1 1 d . . . 
O33 O -0.0032(2) 0.9322(4) 0.24754(13) 0.0807(9) Uani 1 1 d . . . 
C34 C -0.0425(3) 0.8871(5) 0.07158(18) 0.0653(11) Uani 1 1 d . . . 
O34 O 0.0080(3) 0.8343(4) 0.04145(15) 0.1032(12) Uani 1 1 d . . . 
C1 C -0.2239(2) 1.0084(4) 0.17912(14) 0.0402(7) Uani 1 1 d . . . 
O1 O -0.25274(17) 1.1464(3) 0.18716(11) 0.0558(6) Uani 1 1 d . . . 
C2 C -0.2534(2) 0.8558(4) 0.20896(14) 0.0389(7) Uani 1 1 d . . . 
C3 C -0.2245(2) 0.7130(4) 0.18500(14) 0.0406(7) Uani 1 1 d . . . 
C4 C -0.2497(3) 0.5411(4) 0.2035(2) 0.0565(10) Uani 1 1 d D . . 
H4A H -0.291(3) 0.540(5) 0.2336(19) 0.085 Uiso 1 1 d . . . 
H4B H -0.196(2) 0.477(4) 0.2212(18) 0.085 Uiso 1 1 d D . . 
H4C H -0.273(3) 0.478(4) 0.1664(13) 0.085 Uiso 1 1 d D . . 
C5 C -0.1626(3) 0.7199(4) 0.13578(18) 0.0516(9) Uani 1 1 d D . . 
H5A H -0.1058(17) 0.655(4) 0.1490(16) 0.062 Uiso 1 1 d D . . 
H5B H -0.196(2) 0.671(4) 0.0971(16) 0.062 Uiso 1 1 d . . . 
C6 C -0.3147(2) 0.8610(4) 0.25823(15) 0.0404(7) Uani 1 1 d . . . 
H6 H -0.336(2) 0.760(4) 0.2708(14) 0.048 Uiso 1 1 d . . . 
C7 C -0.3633(2) 0.9970(4) 0.27588(15) 0.0425(8) Uani 1 1 d . . . 
H7 H -0.357(2) 1.105(4) 0.2553(14) 0.051 Uiso 1 1 d . . . 
C8 C -0.4419(2) 0.9778(5) 0.31109(16) 0.0490(8) Uani 1 1 d . . . 
H8 H -0.508(2) 1.007(4) 0.2869(16) 0.059 Uiso 1 1 d . . . 
C9 C -0.4336(2) 0.8554(4) 0.36061(16) 0.0484(8) Uani 1 1 d . . . 
C10 C -0.3415(2) 0.8451(4) 0.39517(16) 0.0449(8) Uani 1 1 d . . . 
H10 H -0.328(2) 0.779(4) 0.4311(15) 0.054 Uiso 1 1 d . . . 
C14 C -0.5158(3) 0.7581(6) 0.3771(2) 0.0701(12) Uani 1 1 d . . . 
H14A H -0.521(3) 0.657(6) 0.353(2) 0.105 Uiso 1 1 d . . . 
H14B H -0.506(3) 0.728(6) 0.422(2) 0.105 Uiso 1 1 d . . . 
H14C H -0.576(3) 0.817(6) 0.360(2) 0.105 Uiso 1 1 d . . . 

loop_ 
_atom_site_aniso_label 
_atom_site_aniso_U_11 
_atom_site_aniso_U_22 
_atom_site_aniso_U_33 
_atom_site_aniso_U_23 
_atom_site_aniso_U_13 
_atom_site_aniso_U_12 
Fe1 0.0506(3) 0.0481(3) 0.0445(3) -0.0017(2) 0.0155(2) 0.0034(2) 
Fe2 0.0372(2) 0.0431(3) 0.0380(2) 0.0005(2) 0.00690(19) -0.0008(2) 
Fe3 0.0566(3) 0.0358(3) 0.0393(2) 0.0018(2) 0.0155(2) 0.0026(2) 
C11 0.104(3) 0.060(3) 0.070(3) -0.005(2) 0.042(3) 0.005(3) 
O11 0.202(4) 0.054(2) 0.126(3) 0.010(2) 0.089(3) 0.001(2) 
C12 0.060(2) 0.065(2) 0.052(2) -0.004(2) 0.0184(19) -0.003(2) 
O12 0.097(2) 0.118(3) 0.0494(16) -0.0166(18) 0.0116(16) 0.005(2) 
C13 0.072(3) 0.076(3) 0.064(3) -0.014(2) 0.019(2) 0.010(2) 
O13 0.070(2) 0.138(3) 0.130(3) -0.038(2) 0.039(2) 0.025(2) 
C21 0.050(2) 0.077(3) 0.050(2) 0.000(2) 0.0113(18) -0.003(2) 
O21 0.0734(19) 0.151(3) 0.0486(16) -0.0102(19) -0.0071(15) 0.001(2) 
C22 0.052(2) 0.066(2) 0.048(2) -0.0005(19) 0.0105(17) -0.009(2) 
O22 0.093(2) 0.099(2) 0.080(2) 0.0079(18) 0.0140(17) -0.053(2) 
C23 0.0408(19) 0.064(2) 0.053(2) -0.0005(19) 0.0043(16) -0.0004(19) 
O23 0.0704(19) 0.074(2) 0.107(2) -0.0122(18) -0.0021(17) 0.0331(17) 
C31 0.087(3) 0.048(2) 0.044(2) -0.0015(18) 0.007(2) -0.008(2) 
O31 0.113(3) 0.092(2) 0.0679(19) -0.0033(18) -0.0250(19) -0.015(2) 
C32 0.052(2) 0.049(2) 0.045(2) 0.0013(16) 0.0111(16) 0.0024(18) 
O32 0.096(2) 0.0403(15) 0.0760(19) 0.0063(13) 0.0095(16) -0.0095(15) 
C33 0.050(2) 0.054(2) 0.058(2) 0.0035(19) 0.0229(18) 0.0117(18) 
O33 0.0660(17) 0.117(3) 0.0552(16) 0.0126(17) 0.0008(14) 0.0222(17) 
C34 0.097(3) 0.046(2) 0.061(2) 0.0106(19) 0.037(2) 0.006(2) 
O34 0.138(3) 0.093(2) 0.100(2) 0.0049(19) 0.079(2) 0.033(2) 
C1 0.0493(19) 0.0361(18) 0.0366(16) 0.0006(14) 0.0113(14) 0.0034(15) 
O1 0.0748(17) 0.0332(12) 0.0661(16) 0.0047(11) 0.0305(13) 0.0117(12) 
C2 0.0428(17) 0.0364(17) 0.0378(16) 0.0010(14) 0.0081(14) -0.0006(15) 
C3 0.0475(18) 0.0334(17) 0.0413(17) -0.0013(14) 0.0089(15) -0.0007(15) 
C4 0.077(3) 0.0317(19) 0.064(3) -0.0037(17) 0.023(2) -0.0079(19) 
C5 0.075(3) 0.0298(18) 0.056(2) -0.0033(16) 0.027(2) 0.0001(18) 
C6 0.0413(17) 0.0396(18) 0.0398(17) 0.0013(15) 0.0064(14) -0.0008(16) 
C7 0.0428(17) 0.0440(19) 0.0395(17) -0.0002(15) 0.0041(14) 0.0039(16) 
C8 0.0387(18) 0.066(2) 0.0428(18) -0.0045(18) 0.0075(15) 0.0065(18) 
C9 0.0429(19) 0.054(2) 0.0507(19) -0.0059(17) 0.0156(16) -0.0061(17) 
C10 0.052(2) 0.0436(19) 0.0404(18) 0.0040(15) 0.0112(16) 0.0003(17) 
C14 0.053(2) 0.081(3) 0.080(3) -0.008(3) 0.023(2) -0.019(2) 

_geom_special_details 
; 
All esds (except the esd in the dihedral angle between two l.s. planes) 
are estimated using the full covariance matrix.  The cell esds are taken 
into account individually in the estimation of esds in distances, angles 
and torsion angles; correlations between esds in cell parameters are only 
used when they are defined by crystal symmetry.  An approximate (isotropic) 
treatment of cell esds is used for estimating esds involving l.s. planes. 
; 

loop_ 
_geom_bond_atom_site_label_1 
_geom_bond_atom_site_label_2 
_geom_bond_distance 
_geom_bond_site_symmetry_2 
_geom_bond_publ_flag 
Fe1 C11 1.776(5) . ? 
Fe1 C13 1.780(4) . ? 
Fe1 C12 1.795(4) . ? 
Fe1 C10 2.047(3) . ? 
Fe1 C8 2.072(3) . ? 
Fe1 C9 2.086(3) . ? 
Fe1 Fe2 2.6360(10) . ? 
Fe2 C21 1.768(4) . ? 
Fe2 C23 1.782(4) . ? 
Fe2 C22 1.809(4) . ? 
Fe2 C10 1.970(3) . ? 
Fe2 C7 2.240(3) . ? 
Fe2 C6 2.275(3) . ? 
Fe3 C31 1.798(4) . ? 
Fe3 C33 1.807(4) . ? 
Fe3 C32 1.826(4) . ? 
Fe3 C34 1.839(4) . ? 
Fe3 C1 2.051(3) . ? 
Fe3 C5 2.074(3) . ? 
C11 O11 1.150(5) . ? 
C12 O12 1.134(4) . ? 
C13 O13 1.137(4) . ? 
C21 O21 1.140(4) . ? 
C22 O22 1.143(4) . ? 
C23 O23 1.138(4) . ? 
C31 O31 1.138(4) . ? 
C32 O32 1.128(4) . ? 
C33 O33 1.130(4) . ? 
C34 O34 1.129(4) . ? 
C1 O1 1.206(4) . ? 
C1 C2 1.474(4) . ? 
C2 C3 1.348(4) . ? 
C2 C6 1.479(4) . ? 
C3 C5 1.485(5) . ? 
C3 C4 1.496(5) . ? 
C4 H4A 0.94(4) . ? 
C4 H4B 0.947(18) . ? 
C4 H4C 0.943(18) . ? 
C5 H5A 0.963(18) . ? 
C5 H5B 0.96(3) . ? 
C6 C7 1.383(4) . ? 
C6 H6 0.92(3) . ? 
C7 C8 1.466(5) . ? 
C7 H7 0.98(3) . ? 
C8 C9 1.423(5) . ? 
C8 H8 1.02(3) . ? 
C9 C10 1.391(5) . ? 
C9 C14 1.508(5) . ? 
C10 H10 0.92(3) . ? 
C14 H14A 0.96(5) . ? 
C14 H14B 0.96(4) . ? 
C14 H14C 0.99(4) . ? 

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 Fe1 C13 95.5(2) . . ? 
C11 Fe1 C12 100.59(19) . . ? 
C13 Fe1 C12 91.45(18) . . ? 
C11 Fe1 C10 136.69(16) . . ? 
C13 Fe1 C10 125.41(17) . . ? 
C12 Fe1 C10 92.74(16) . . ? 
C11 Fe1 C8 97.51(17) . . ? 
C13 Fe1 C8 94.05(16) . . ? 
C12 Fe1 C8 160.48(16) . . ? 
C10 Fe1 C8 68.88(14) . . ? 
C11 Fe1 C9 136.91(17) . . ? 
C13 Fe1 C9 94.78(16) . . ? 
C12 Fe1 C9 120.85(16) . . ? 
C10 Fe1 C9 39.31(13) . . ? 
C8 Fe1 C9 40.02(14) . . ? 
C11 Fe1 Fe2 89.32(14) . . ? 
C13 Fe1 Fe2 167.70(13) . . ? 
C12 Fe1 Fe2 98.81(12) . . ? 
C10 Fe1 Fe2 47.75(9) . . ? 
C8 Fe1 Fe2 74.06(10) . . ? 
C9 Fe1 Fe2 74.16(9) . . ? 
C21 Fe2 C23 90.01(17) . . ? 
C21 Fe2 C22 89.09(17) . . ? 
C23 Fe2 C22 103.31(17) . . ? 
C21 Fe2 C10 89.34(16) . . ? 
C23 Fe2 C10 97.44(15) . . ? 
C22 Fe2 C10 159.20(16) . . ? 
C21 Fe2 C7 154.49(15) . . ? 
C23 Fe2 C7 114.73(14) . . ? 
C22 Fe2 C7 90.95(14) . . ? 
C10 Fe2 C7 81.70(14) . . ? 
C21 Fe2 C6 168.81(16) . . ? 
C23 Fe2 C6 79.22(14) . . ? 
C22 Fe2 C6 96.30(14) . . ? 
C10 Fe2 C6 89.04(13) . . ? 
C7 Fe2 C6 35.65(11) . . ? 
C21 Fe2 Fe1 87.18(12) . . ? 
C23 Fe2 Fe1 147.58(12) . . ? 
C22 Fe2 Fe1 108.93(12) . . ? 
C10 Fe2 Fe1 50.27(10) . . ? 
C7 Fe2 Fe1 68.72(9) . . ? 
C6 Fe2 Fe1 100.24(9) . . ? 
C31 Fe3 C33 162.97(16) . . ? 
C31 Fe3 C32 94.51(16) . . ? 
C33 Fe3 C32 93.17(16) . . ? 
C31 Fe3 C34 97.55(18) . . ? 
C33 Fe3 C34 96.57(17) . . ? 
C32 Fe3 C34 96.98(16) . . ? 
C31 Fe3 C1 82.67(15) . . ? 
C33 Fe3 C1 81.75(14) . . ? 
C32 Fe3 C1 93.14(14) . . ? 
C34 Fe3 C1 169.82(15) . . ? 
C31 Fe3 C5 86.04(17) . . ? 
C33 Fe3 C5 84.91(16) . . ? 
C32 Fe3 C5 174.59(14) . . ? 
C34 Fe3 C5 88.27(15) . . ? 
C1 Fe3 C5 81.58(13) . . ? 
O11 C11 Fe1 178.8(5) . . ? 
O12 C12 Fe1 177.2(3) . . ? 
O13 C13 Fe1 178.7(4) . . ? 
O21 C21 Fe2 175.6(4) . . ? 
O22 C22 Fe2 172.8(3) . . ? 
O23 C23 Fe2 176.3(3) . . ? 
O31 C31 Fe3 177.6(4) . . ? 
O32 C32 Fe3 178.0(3) . . ? 
O33 C33 Fe3 176.6(3) . . ? 
O34 C34 Fe3 177.8(4) . . ? 
O1 C1 C2 124.9(3) . . ? 
O1 C1 Fe3 121.9(2) . . ? 
C2 C1 Fe3 113.2(2) . . ? 
C3 C2 C1 114.6(3) . . ? 
C3 C2 C6 123.4(3) . . ? 
C1 C2 C6 122.0(3) . . ? 
C2 C3 C5 119.6(3) . . ? 
C2 C3 C4 125.5(3) . . ? 
C5 C3 C4 114.9(3) . . ? 
C3 C4 H4A 113(3) . . ? 
C3 C4 H4B 113(2) . . ? 
H4A C4 H4B 107(3) . . ? 
C3 C4 H4C 110(2) . . ? 
H4A C4 H4C 112(3) . . ? 
H4B C4 H4C 100(3) . . ? 
C3 C5 Fe3 109.8(2) . . ? 
C3 C5 H5A 111(2) . . ? 
Fe3 C5 H5A 109(2) . . ? 
C3 C5 H5B 108(2) . . ? 
Fe3 C5 H5B 112(2) . . ? 
H5A C5 H5B 107(3) . . ? 
C7 C6 C2 127.3(3) . . ? 
C7 C6 Fe2 70.80(18) . . ? 
C2 C6 Fe2 114.6(2) . . ? 
C7 C6 H6 114(2) . . ? 
C2 C6 H6 116.5(19) . . ? 
Fe2 C6 H6 98.3(19) . . ? 
C6 C7 C8 121.7(3) . . ? 
C6 C7 Fe2 73.55(18) . . ? 
C8 C7 Fe2 99.4(2) . . ? 
C6 C7 H7 119.0(18) . . ? 
C8 C7 H7 117.5(18) . . ? 
Fe2 C7 H7 110.6(18) . . ? 
C9 C8 C7 118.3(3) . . ? 
C9 C8 Fe1 70.50(19) . . ? 
C7 C8 Fe1 101.7(2) . . ? 
C9 C8 H8 118.2(19) . . ? 
C7 C8 H8 116.9(19) . . ? 
Fe1 C8 H8 121.5(19) . . ? 
C10 C9 C8 111.8(3) . . ? 
C10 C9 C14 123.9(3) . . ? 
C8 C9 C14 124.2(3) . . ? 
C10 C9 Fe1 68.85(19) . . ? 
C8 C9 Fe1 69.5(2) . . ? 
C14 C9 Fe1 125.7(3) . . ? 
C9 C10 Fe2 116.9(2) . . ? 
C9 C10 Fe1 71.8(2) . . ? 
Fe2 C10 Fe1 81.98(13) . . ? 
C9 C10 H10 121(2) . . ? 
Fe2 C10 H10 122(2) . . ? 
Fe1 C10 H10 123(2) . . ? 
C9 C14 H14A 108(3) . . ? 
C9 C14 H14B 112(3) . . ? 
H14A C14 H14B 107(4) . . ? 
C9 C14 H14C 110(3) . . ? 
H14A C14 H14C 104(4) . . ? 
H14B C14 H14C 116(4) . . ? 

_diffrn_measured_fraction_theta_max    0.998 
_diffrn_reflns_theta_full              36.08 
_diffrn_measured_fraction_theta_full   0.998 
_refine_diff_density_max    0.427 
_refine_diff_density_min   -0.599 
_refine_diff_density_rms    0.081 
#===END
########################################################################

data_complex_2

_database_code_CSD	175535


_audit_creation_method            SHELXL-97 

; 
_chemical_formula_sum 
'C21 H18 Fe2 O6' 
_chemical_formula_weight          478.05 

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' 
'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' 
'H'  'H'   0.0000   0.0000 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 

_symmetry_cell_setting            Triclinic 
_symmetry_space_group_name_H-M    P-1 

loop_ 
_symmetry_equiv_pos_as_xyz 
'x, y, z' 
'-x, -y, -z' 

_cell_length_a                    8.549(5) 
_cell_length_b                    14.799(7) 
_cell_length_c                    16.467(8) 
_cell_angle_alpha                 85.11(3) 
_cell_angle_beta                  85.46(4) 
_cell_angle_gamma                 83.57(3) 
_cell_volume                      2057.5(19) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     18 
_cell_measurement_theta_min       2.74 
_cell_measurement_theta_max       7.77 

_exptl_crystal_description        lamina
_exptl_crystal_colour             'dark red' 
_exptl_crystal_size_max           0.40 
_exptl_crystal_size_mid           0.34 
_exptl_crystal_size_min           0.02 
_exptl_crystal_density_diffrn     1.543 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              976 
_exptl_absorpt_coefficient_mu     1.444 
_exptl_absorpt_correction_type    integration 
_exptl_absorpt_correction_T_min   0.7471 
_exptl_absorpt_correction_T_max   0.9713 

_exptl_special_details 
; 
? 
; 

_diffrn_ambient_temperature       293(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   'Siemens P4'
_diffrn_measurement_method        'teta-2teta' 
_diffrn_standards_number          3 
_diffrn_standards_interval_count  50 
_diffrn_standards_decay_%         0 
_diffrn_reflns_number             8903 
_diffrn_reflns_av_R_equivalents   0.0504 
_diffrn_reflns_av_sigmaI/netI     0.1141 
_diffrn_reflns_limit_h_min        -10 
_diffrn_reflns_limit_h_max        1 
_diffrn_reflns_limit_k_min        -17 
_diffrn_reflns_limit_k_max        17 
_diffrn_reflns_limit_l_min        -19 
_diffrn_reflns_limit_l_max        19 
_diffrn_reflns_theta_min          1.24 
_diffrn_reflns_theta_max          25.00 
_reflns_number_total              7248 
_reflns_number_gt                 3712 
_reflns_threshold_expression      >2sigma(I) 

_computing_data_collection        'Siemens XSCANS' 
_computing_cell_refinement        'Siemens XSCANS' 
_computing_data_reduction         'Siemens SHELXTL' 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     'Siemens SHELXTL' 
_computing_publication_material   'Siemens SHELXTL' 

; 
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^)+(0.0944P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     mixed 
_refine_ls_extinction_method      none 
_refine_ls_number_reflns          7248 
_refine_ls_number_parameters      576 
_refine_ls_number_restraints      17 
_refine_ls_R_factor_all           0.1417 
_refine_ls_R_factor_gt            0.0605
_refine_ls_wR_factor_ref          0.1855 
_refine_ls_wR_factor_gt           0.1459 
_refine_ls_goodness_of_fit_ref    0.942 
_refine_ls_restrained_S_all       0.941 
_refine_ls_shift/su_max           0.006 
_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 
Fe1A Fe 0.09502(11) 0.79859(7) 0.84505(6) 0.0445(3) Uani 1 1 d . . . 
Fe2A Fe 0.35943(11) 0.75280(6) 0.92651(6) 0.0440(3) Uani 1 1 d . . . 
C1A C 0.5521(9) 0.6742(6) 0.9851(5) 0.058(2) Uani 1 1 d D . . 
H1A H 0.532(9) 0.653(5) 1.0417(19) 0.087 Uiso 1 1 d D . . 
H1C H 0.613(8) 0.638(5) 0.946(4) 0.087 Uiso 1 1 d D . . 
C2A C 0.5740(8) 0.7687(5) 0.9743(5) 0.0524(19) Uani 1 1 d . . . 
C3A C 0.5929(9) 0.8230(5) 1.0454(4) 0.063(2) Uani 1 1 d . . . 
H3AA H 0.7026 0.8193 1.0555 0.095 Uiso 1 1 calc R . . 
H3AB H 0.5348 0.7988 1.0930 0.095 Uiso 1 1 calc R . . 
H3AC H 0.5535 0.8856 1.0330 0.095 Uiso 1 1 calc R . . 
C4A C 0.5667(7) 0.8084(5) 0.8921(4) 0.0444(18) Uani 1 1 d . . . 
C5A C 0.5472(8) 0.7538(5) 0.8280(5) 0.0484(19) Uani 1 1 d D . . 
H5A H 0.602(8) 0.695(2) 0.819(4) 0.073 Uiso 1 1 d D . . 
C6A C 0.5139(9) 0.7999(6) 0.7477(4) 0.052(2) Uani 1 1 d D . . 
H6A H 0.547(8) 0.768(4) 0.700(3) 0.078 Uiso 1 1 d D . . 
C7A C 0.4376(8) 0.8860(5) 0.7405(4) 0.0515(19) Uani 1 1 d . . . 
C8A C 0.3902(9) 0.9255(5) 0.8216(4) 0.0465(18) Uani 1 1 d D . . 
H8A H 0.361(8) 0.9906(17) 0.812(4) 0.070 Uiso 1 1 d D . . 
C9A C 0.5324(8) 0.9098(5) 0.8735(4) 0.0436(17) Uani 1 1 d . . . 
O9A O 0.6032(6) 0.9669(3) 0.8972(3) 0.0616(14) Uani 1 1 d . . . 
C10A C 0.4045(10) 0.9348(7) 0.6616(5) 0.068(2) Uani 1 1 d . . . 
C11A C 0.3381(13) 1.0184(9) 0.6544(6) 0.089(3) Uani 1 1 d D . . 
H11A H 0.304(12) 1.054(6) 0.699(4) 0.133 Uiso 1 1 d D . . 
H11D H 0.321(12) 1.046(6) 0.600(3) 0.13(4) Uiso 1 1 d D . . 
C12A C 0.4477(13) 0.8843(7) 0.5859(5) 0.108(4) Uani 1 1 d . . . 
H12A H 0.4199 0.9235 0.5386 0.162 Uiso 1 1 calc R . . 
H12B H 0.3914 0.8313 0.5890 0.162 Uiso 1 1 calc R . . 
H12C H 0.5591 0.8659 0.5820 0.162 Uiso 1 1 calc R . . 
C13A C 0.2634(8) 0.8743(4) 0.8746(4) 0.0410(16) Uani 1 1 d . . . 
C14A C 0.1167(8) 0.9224(5) 0.8945(4) 0.0460(18) Uani 1 1 d . . . 
C15A C 0.0036(9) 0.8762(6) 0.9443(5) 0.055(2) Uani 1 1 d D . . 
H15A H 0.034(9) 0.837(4) 0.991(3) 0.082 Uiso 1 1 d D . . 
H15B H -0.104(4) 0.902(5) 0.942(5) 0.082 Uiso 1 1 d D . . 
C16A C 0.0623(10) 1.0154(5) 0.8539(5) 0.070(2) Uani 1 1 d . . . 
H16A H 0.0835 1.0621 0.8874 0.104 Uiso 1 1 calc R . . 
H16B H -0.0490 1.0195 0.8475 0.104 Uiso 1 1 calc R . . 
H16C H 0.1179 1.0234 0.8013 0.104 Uiso 1 1 calc R . . 
C17A C 0.1897(9) 0.7451(5) 0.7570(5) 0.054(2) Uani 1 1 d . . . 
O17A O 0.2321(7) 0.7070(4) 0.7009(4) 0.0826(19) Uani 1 1 d . . . 
C18A C -0.0511(9) 0.8524(5) 0.7803(5) 0.055(2) Uani 1 1 d . . . 
O18A O -0.1411(7) 0.8887(5) 0.7374(4) 0.090(2) Uani 1 1 d . . . 
C19A C -0.0112(9) 0.7085(5) 0.8921(5) 0.054(2) Uani 1 1 d . . . 
O19A O -0.0781(7) 0.6505(4) 0.9236(4) 0.0791(18) Uani 1 1 d . . . 
C21A C 0.3186(9) 0.6417(6) 0.9044(6) 0.069(2) Uani 1 1 d . . . 
O21A O 0.3042(8) 0.5676(4) 0.8929(5) 0.111(3) Uani 1 1 d . . . 
C22A C 0.2610(9) 0.7639(5) 1.0247(5) 0.057(2) Uani 1 1 d . . . 
O22A O 0.2106(7) 0.7681(5) 1.0913(4) 0.092(2) Uani 1 1 d . . . 
Fe1B Fe 0.63805(13) 1.37693(8) 0.64052(7) 0.0613(4) Uani 1 1 d . . . 
Fe2B Fe 0.87271(12) 1.43170(7) 0.71881(6) 0.0478(3) Uani 1 1 d . . . 
C1B C 1.0496(11) 1.5140(6) 0.7496(6) 0.067(2) Uani 1 1 d D . . 
H1B H 0.997(9) 1.561(4) 0.782(4) 0.101 Uiso 1 1 d D . . 
H1D H 1.092(10) 1.534(6) 0.696(3) 0.101 Uiso 1 1 d D . . 
C2B C 1.0812(9) 1.4214(5) 0.7798(5) 0.055(2) Uani 1 1 d . . . 
C3B C 1.0903(10) 1.3949(6) 0.8699(5) 0.069(2) Uani 1 1 d . . . 
H3BA H 1.1970 1.3947 0.8842 0.104 Uiso 1 1 calc R . . 
H3BB H 1.0573 1.3350 0.8823 0.104 Uiso 1 1 calc R . . 
H3BC H 1.0225 1.4379 0.9005 0.104 Uiso 1 1 calc R . . 
C4B C 1.0893(8) 1.3576(5) 0.7202(5) 0.0469(18) Uani 1 1 d . . . 
C5B C 1.0790(9) 1.3845(5) 0.6371(5) 0.054(2) Uani 1 1 d D . . 
H5B H 1.109(9) 1.441(3) 0.611(4) 0.081 Uiso 1 1 d D . . 
C6B C 1.0659(9) 1.3156(6) 0.5813(4) 0.058(2) Uani 1 1 d D . . 
H6B H 1.100(9) 1.326(5) 0.5246(18) 0.087 Uiso 1 1 d D . . 
C7B C 0.9980(9) 1.2391(5) 0.6055(4) 0.056(2) Uani 1 1 d . . . 
C8B C 0.9394(9) 1.2335(5) 0.6950(4) 0.0475(18) Uani 1 1 d D . . 
H8B H 0.938(9) 1.1692(16) 0.705(4) 0.071 Uiso 1 1 d D . . 
C9B C 1.0698(8) 1.2589(5) 0.7427(4) 0.0491(18) Uani 1 1 d . . . 
O9B O 1.1473(7) 1.2115(4) 0.7908(4) 0.0792(18) Uani 1 1 d . . . 
C10B C 0.9762(11) 1.1676(7) 0.5518(6) 0.077(3) Uani 1 1 d . . . 
C11B C 0.9190(15) 1.0903(8) 0.5784(7) 0.098(3) Uani 1 1 d D . . 
H11B H 0.899(14) 1.071(7) 0.635(2) 0.147 Uiso 1 1 d D . . 
H11C H 0.892(12) 1.048(6) 0.542(5) 0.13(4) Uiso 1 1 d D . . 
C12B C 1.0180(15) 1.1867(8) 0.4618(6) 0.128(4) Uani 1 1 d . . . 
H12D H 0.9998 1.1354 0.4332 0.192 Uiso 1 1 calc R . . 
H12E H 1.1272 1.1970 0.4533 0.192 Uiso 1 1 calc R . . 
H12F H 0.9535 1.2399 0.4415 0.192 Uiso 1 1 calc R . . 
C13B C 0.7997(7) 1.3072(4) 0.7130(4) 0.0384(16) Uani 1 1 d . . . 
C14B C 0.6507(10) 1.2766(5) 0.7384(4) 0.055(2) Uani 1 1 d . . . 
C15B C 0.5260(10) 1.3446(7) 0.7571(6) 0.071(2) Uani 1 1 d D . . 
H15C H 0.553(11) 1.390(5) 0.790(4) 0.106 Uiso 1 1 d D . . 
H15D H 0.424(5) 1.322(6) 0.760(5) 0.106 Uiso 1 1 d D . . 
C16B C 0.6148(10) 1.1792(6) 0.7363(5) 0.083(3) Uani 1 1 d . . . 
H16D H 0.6289 1.1473 0.7889 0.125 Uiso 1 1 calc R . . 
H16E H 0.6850 1.1497 0.6958 0.125 Uiso 1 1 calc R . . 
H16F H 0.5077 1.1787 0.7228 0.125 Uiso 1 1 calc R . . 
C17B C 0.7548(11) 1.3993(7) 0.5472(6) 0.081(3) Uani 1 1 d . . . 
O17B O 0.8132(9) 1.4204(5) 0.4847(4) 0.110(3) Uani 1 1 d . . . 
C18B C 0.5218(11) 1.3124(7) 0.5880(6) 0.085(3) Uani 1 1 d . . . 
O18B O 0.4501(9) 1.2695(6) 0.5532(5) 0.134(3) Uani 1 1 d . . . 
C19B C 0.5061(12) 1.4799(8) 0.6376(7) 0.100(4) Uani 1 1 d . . . 
O19B O 0.4226(10) 1.5448(6) 0.6374(6) 0.151(4) Uani 1 1 d . . . 
C21B C 0.8145(11) 1.5333(7) 0.6568(6) 0.078(3) Uani 1 1 d . . . 
O21B O 0.7862(9) 1.6023(5) 0.6194(5) 0.130(3) Uani 1 1 d . . . 
C22B C 0.7601(10) 1.4560(5) 0.8099(5) 0.061(2) Uani 1 1 d . . . 
O22B O 0.6978(8) 1.4760(5) 0.8716(4) 0.098(2) Uani 1 1 d . . . 

loop_ 
_atom_site_aniso_label 
_atom_site_aniso_U_11 
_atom_site_aniso_U_22 
_atom_site_aniso_U_33 
_atom_site_aniso_U_23 
_atom_site_aniso_U_13 
_atom_site_aniso_U_12 
Fe1A 0.0347(6) 0.0506(6) 0.0497(6) -0.0075(5) -0.0030(5) -0.0075(5) 
Fe2A 0.0350(6) 0.0426(6) 0.0551(7) -0.0027(5) -0.0050(5) -0.0063(5) 
C1A 0.037(5) 0.057(5) 0.079(6) 0.007(4) -0.006(4) -0.006(4) 
C2A 0.033(4) 0.059(5) 0.068(5) -0.008(4) -0.010(4) -0.008(4) 
C3A 0.062(5) 0.075(6) 0.054(5) -0.005(4) -0.011(4) -0.014(5) 
C4A 0.023(4) 0.056(5) 0.053(5) -0.005(4) 0.006(3) -0.006(3) 
C5A 0.034(4) 0.055(5) 0.056(5) -0.018(4) 0.012(4) -0.006(4) 
C6A 0.039(4) 0.074(6) 0.049(5) -0.019(4) 0.009(4) -0.025(4) 
C7A 0.038(4) 0.062(5) 0.056(5) -0.007(4) 0.010(4) -0.017(4) 
C8A 0.046(4) 0.043(4) 0.050(4) -0.002(4) -0.002(4) -0.006(4) 
C9A 0.036(4) 0.049(4) 0.047(4) -0.009(3) -0.001(3) -0.005(4) 
O9A 0.052(3) 0.056(3) 0.083(4) -0.016(3) -0.015(3) -0.018(3) 
C10A 0.063(6) 0.085(7) 0.053(5) 0.012(5) 0.006(5) -0.023(5) 
C11A 0.089(8) 0.109(9) 0.067(7) 0.022(6) -0.017(6) -0.019(7) 
C12A 0.131(10) 0.139(10) 0.050(6) -0.006(6) 0.016(6) -0.016(8) 
C13A 0.037(4) 0.046(4) 0.042(4) -0.006(3) -0.008(3) -0.007(3) 
C14A 0.036(4) 0.049(4) 0.053(5) -0.010(4) -0.009(4) 0.005(4) 
C15A 0.038(4) 0.076(6) 0.052(5) -0.016(4) -0.004(4) -0.004(4) 
C16A 0.066(6) 0.054(5) 0.087(6) -0.005(4) -0.013(5) 0.011(4) 
C17A 0.039(4) 0.068(5) 0.062(5) -0.012(4) -0.010(4) -0.020(4) 
O17A 0.090(5) 0.090(4) 0.076(4) -0.043(4) 0.016(4) -0.028(4) 
C18A 0.046(5) 0.067(5) 0.052(5) -0.011(4) 0.002(4) -0.008(4) 
O18A 0.060(4) 0.123(5) 0.082(5) 0.012(4) -0.025(4) 0.002(4) 
C19A 0.039(5) 0.054(5) 0.068(5) -0.016(4) 0.002(4) 0.001(4) 
O19A 0.065(4) 0.073(4) 0.102(5) 0.003(3) 0.008(3) -0.033(3) 
C21A 0.049(5) 0.055(5) 0.106(7) 0.001(5) -0.033(5) 0.002(4) 
O21A 0.090(5) 0.043(4) 0.209(8) -0.016(4) -0.061(5) -0.004(4) 
C22A 0.035(4) 0.068(5) 0.065(6) 0.013(4) -0.008(4) -0.002(4) 
O22A 0.074(4) 0.139(6) 0.055(4) 0.018(4) 0.008(3) 0.000(4) 
Fe1B 0.0430(7) 0.0848(9) 0.0549(7) -0.0061(6) -0.0148(6) 0.0065(6) 
Fe2B 0.0463(7) 0.0423(6) 0.0539(7) 0.0038(5) -0.0053(5) -0.0048(5) 
C1B 0.063(6) 0.053(5) 0.087(7) -0.003(5) -0.003(5) -0.016(5) 
C2B 0.052(5) 0.051(5) 0.064(5) 0.001(4) -0.011(4) -0.020(4) 
C3B 0.072(6) 0.076(6) 0.063(5) -0.007(4) -0.022(5) -0.011(5) 
C4B 0.027(4) 0.050(4) 0.062(5) 0.004(4) -0.007(4) -0.001(3) 
C5B 0.043(5) 0.056(5) 0.058(5) 0.013(4) 0.004(4) -0.004(4) 
C6B 0.042(5) 0.088(6) 0.039(4) -0.002(5) 0.002(4) 0.008(5) 
C7B 0.054(5) 0.062(5) 0.050(5) -0.009(4) -0.009(4) 0.002(4) 
C8B 0.045(4) 0.046(4) 0.052(5) -0.001(4) -0.009(4) -0.003(4) 
C9B 0.042(4) 0.049(5) 0.056(5) 0.000(4) -0.010(4) -0.003(4) 
O9B 0.079(4) 0.061(4) 0.101(5) 0.013(3) -0.046(4) -0.005(3) 
C10B 0.076(7) 0.083(7) 0.071(6) -0.032(5) -0.006(5) 0.013(6) 
C11B 0.109(9) 0.083(8) 0.105(9) -0.044(7) 0.003(8) -0.007(7) 
C12B 0.169(13) 0.141(10) 0.073(7) -0.039(7) -0.012(8) 0.011(9) 
C13B 0.028(4) 0.044(4) 0.044(4) 0.005(3) -0.008(3) -0.009(3) 
C14B 0.062(5) 0.068(5) 0.038(4) -0.003(4) -0.001(4) -0.028(5) 
C15B 0.042(5) 0.105(8) 0.069(6) -0.018(5) -0.003(5) -0.013(5) 
C16B 0.073(6) 0.097(7) 0.088(7) -0.021(5) 0.013(5) -0.053(6) 
C17B 0.071(7) 0.111(8) 0.055(6) 0.012(5) -0.021(5) 0.009(6) 
O17B 0.100(6) 0.148(7) 0.068(5) 0.030(4) -0.008(4) 0.011(5) 
C18B 0.055(6) 0.136(9) 0.068(6) -0.038(6) -0.017(5) 0.013(6) 
O18B 0.087(6) 0.207(9) 0.124(6) -0.084(6) -0.032(5) -0.016(6) 
C19B 0.072(7) 0.114(9) 0.110(8) -0.014(7) -0.032(6) 0.032(7) 
O19B 0.106(7) 0.135(7) 0.208(9) -0.040(7) -0.054(6) 0.051(6) 
C21B 0.073(6) 0.077(7) 0.080(6) 0.010(5) -0.010(5) 0.000(5) 
O21B 0.132(7) 0.079(5) 0.165(7) 0.058(5) -0.025(6) 0.007(5) 
C22B 0.063(6) 0.051(5) 0.073(6) -0.010(4) -0.007(5) -0.011(4) 
O22B 0.087(5) 0.126(6) 0.087(5) -0.052(4) 0.025(4) -0.024(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 
Fe1A C18A 1.782(9) . ? 
Fe1A C19A 1.785(9) . ? 
Fe1A C17A 1.803(9) . ? 
Fe1A C13A 2.033(7) . ? 
Fe1A C14A 2.099(7) . ? 
Fe1A C15A 2.126(8) . ? 
Fe1A Fe2A 2.711(2) . ? 
Fe2A C22A 1.775(9) . ? 
Fe2A C21A 1.790(9) . ? 
Fe2A C13A 2.039(7) . ? 
Fe2A C4A 2.055(7) . ? 
Fe2A C2A 2.097(7) . ? 
Fe2A C1A 2.151(8) . ? 
Fe2A C5A 2.190(7) . ? 
C1A C2A 1.426(10) . ? 
C1A H1A 0.97(2) . ? 
C1A H1C 0.96(2) . ? 
C2A C4A 1.431(10) . ? 
C2A C3A 1.503(10) . ? 
C3A H3AA 0.9600 . ? 
C3A H3AB 0.9600 . ? 
C3A H3AC 0.9600 . ? 
C4A C5A 1.414(9) . ? 
C4A C9A 1.507(9) . ? 
C5A C6A 1.469(10) . ? 
C5A H5A 0.96(2) . ? 
C6A C7A 1.364(10) . ? 
C6A H6A 0.96(2) . ? 
C7A C10A 1.464(11) . ? 
C7A C8A 1.512(10) . ? 
C8A C9A 1.526(10) . ? 
C8A C13A 1.559(9) . ? 
C8A H8A 0.97(2) . ? 
C9A O9A 1.201(8) . ? 
C10A C11A 1.302(13) . ? 
C10A C12A 1.508(12) . ? 
C11A H11A 0.96(2) . ? 
C11A H11D 0.97(2) . ? 
C12A H12A 0.9600 . ? 
C12A H12B 0.9600 . ? 
C12A H12C 0.9600 . ? 
C13A C14A 1.400(9) . ? 
C14A C15A 1.415(10) . ? 
C14A C16A 1.519(9) . ? 
C15A H15A 0.96(2) . ? 
C15A H15B 0.96(2) . ? 
C16A H16A 0.9600 . ? 
C16A H16B 0.9600 . ? 
C16A H16C 0.9600 . ? 
C17A O17A 1.136(8) . ? 
C18A O18A 1.144(8) . ? 
C19A O19A 1.149(8) . ? 
C21A O21A 1.151(9) . ? 
C22A O22A 1.149(8) . ? 
Fe1B C18B 1.771(11) . ? 
Fe1B C19B 1.791(11) . ? 
Fe1B C17B 1.792(10) . ? 
Fe1B C13B 2.032(6) . ? 
Fe1B C14B 2.097(7) . ? 
Fe1B C15B 2.118(9) . ? 
Fe1B Fe2B 2.701(2) . ? 
Fe2B C22B 1.758(9) . ? 
Fe2B C21B 1.790(10) . ? 
Fe2B C13B 2.022(6) . ? 
Fe2B C4B 2.044(7) . ? 
Fe2B C2B 2.100(8) . ? 
Fe2B C1B 2.160(9) . ? 
Fe2B C5B 2.218(8) . ? 
C1B C2B 1.422(11) . ? 
C1B H1B 0.96(2) . ? 
C1B H1D 0.97(2) . ? 
C2B C4B 1.413(10) . ? 
C2B C3B 1.507(10) . ? 
C3B H3BA 0.9600 . ? 
C3B H3BB 0.9600 . ? 
C3B H3BC 0.9600 . ? 
C4B C5B 1.399(10) . ? 
C4B C9B 1.500(10) . ? 
C5B C6B 1.448(11) . ? 
C5B H5B 0.96(2) . ? 
C6B C7B 1.346(10) . ? 
C6B H6B 0.96(2) . ? 
C7B C10B 1.471(11) . ? 
C7B C8B 1.518(10) . ? 
C8B C9B 1.511(10) . ? 
C8B C13B 1.553(9) . ? 
C8B H8B 0.95(2) . ? 
C9B O9B 1.201(8) . ? 
C10B C11B 1.321(14) . ? 
C10B C12B 1.507(12) . ? 
C11B H11B 0.96(2) . ? 
C11B H11C 0.96(2) . ? 
C12B H12D 0.9600 . ? 
C12B H12E 0.9600 . ? 
C12B H12F 0.9600 . ? 
C13B C14B 1.419(9) . ? 
C14B C15B 1.416(11) . ? 
C14B C16B 1.511(10) . ? 
C15B H15C 0.96(2) . ? 
C15B H15D 0.96(2) . ? 
C16B H16D 0.9600 . ? 
C16B H16E 0.9600 . ? 
C16B H16F 0.9600 . ? 
C17B O17B 1.143(9) . ? 
C18B O18B 1.145(10) . ? 
C19B O19B 1.131(10) . ? 
C21B O21B 1.158(9) . ? 
C22B O22B 1.155(9) . ? 

loop_ 
_geom_angle_atom_site_label_1 
_geom_angle_atom_site_label_2 
_geom_angle_atom_site_label_3 
_geom_angle 
_geom_angle_site_symmetry_1 
_geom_angle_site_symmetry_3 
_geom_angle_publ_flag 
C18A Fe1A C19A 98.6(3) . . ? 
C18A Fe1A C17A 87.6(3) . . ? 
C19A Fe1A C17A 100.3(3) . . ? 
C18A Fe1A C13A 117.9(3) . . ? 
C19A Fe1A C13A 137.7(3) . . ? 
C17A Fe1A C13A 102.0(3) . . ? 
C18A Fe1A C14A 91.4(3) . . ? 
C19A Fe1A C14A 126.2(3) . . ? 
C17A Fe1A C14A 133.0(3) . . ? 
C13A Fe1A C14A 39.6(3) . . ? 
C18A Fe1A C15A 92.6(3) . . ? 
C19A Fe1A C15A 87.5(3) . . ? 
C17A Fe1A C15A 172.1(3) . . ? 
C13A Fe1A C15A 71.0(3) . . ? 
C14A Fe1A C15A 39.1(3) . . ? 
C18A Fe1A Fe2A 165.1(3) . . ? 
C19A Fe1A Fe2A 96.3(2) . . ? 
C17A Fe1A Fe2A 90.3(2) . . ? 
C13A Fe1A Fe2A 48.35(19) . . ? 
C14A Fe1A Fe2A 79.39(19) . . ? 
C15A Fe1A Fe2A 87.6(2) . . ? 
C22A Fe2A C21A 102.1(4) . . ? 
C22A Fe2A C13A 96.2(3) . . ? 
C21A Fe2A C13A 126.4(3) . . ? 
C22A Fe2A C4A 122.2(3) . . ? 
C21A Fe2A C4A 124.9(3) . . ? 
C13A Fe2A C4A 82.3(3) . . ? 
C22A Fe2A C2A 89.9(3) . . ? 
C21A Fe2A C2A 119.6(3) . . ? 
C13A Fe2A C2A 110.2(3) . . ? 
C4A Fe2A C2A 40.3(3) . . ? 
C22A Fe2A C1A 88.1(3) . . ? 
C21A Fe2A C1A 81.7(3) . . ? 
C13A Fe2A C1A 149.3(3) . . ? 
C4A Fe2A C1A 69.9(3) . . ? 
C2A Fe2A C1A 39.2(3) . . ? 
C22A Fe2A C5A 159.9(3) . . ? 
C21A Fe2A C5A 91.0(4) . . ? 
C13A Fe2A C5A 87.9(3) . . ? 
C4A Fe2A C5A 38.7(3) . . ? 
C2A Fe2A C5A 70.3(3) . . ? 
C1A Fe2A C5A 78.6(3) . . ? 
C22A Fe2A Fe1A 94.6(2) . . ? 
C21A Fe2A Fe1A 80.3(2) . . ? 
C13A Fe2A Fe1A 48.15(18) . . ? 
C4A Fe2A Fe1A 122.3(2) . . ? 
C2A Fe2A Fe1A 158.2(2) . . ? 
C1A Fe2A Fe1A 162.0(2) . . ? 
C5A Fe2A Fe1A 102.7(2) . . ? 
C2A C1A Fe2A 68.4(4) . . ? 
C2A C1A H1A 113(5) . . ? 
Fe2A C1A H1A 117(5) . . ? 
C2A C1A H1C 114(5) . . ? 
Fe2A C1A H1C 109(5) . . ? 
H1A C1A H1C 123(7) . . ? 
C1A C2A C4A 115.0(7) . . ? 
C1A C2A C3A 121.8(7) . . ? 
C4A C2A C3A 123.1(7) . . ? 
C1A C2A Fe2A 72.4(4) . . ? 
C4A C2A Fe2A 68.2(4) . . ? 
C3A C2A Fe2A 125.6(5) . . ? 
C2A C3A H3AA 109.5 . . ? 
C2A C3A H3AB 109.5 . . ? 
H3AA C3A H3AB 109.5 . . ? 
C2A C3A H3AC 109.5 . . ? 
H3AA C3A H3AC 109.5 . . ? 
H3AB C3A H3AC 109.5 . . ? 
C5A C4A C2A 120.4(7) . . ? 
C5A C4A C9A 115.8(6) . . ? 
C2A C4A C9A 121.6(6) . . ? 
C5A C4A Fe2A 75.8(4) . . ? 
C2A C4A Fe2A 71.4(4) . . ? 
C9A C4A Fe2A 109.6(4) . . ? 
C4A C5A C6A 118.0(7) . . ? 
C4A C5A Fe2A 65.5(4) . . ? 
C6A C5A Fe2A 119.7(5) . . ? 
C4A C5A H5A 126(5) . . ? 
C6A C5A H5A 108(4) . . ? 
Fe2A C5A H5A 114(4) . . ? 
C7A C6A C5A 121.3(7) . . ? 
C7A C6A H6A 120(5) . . ? 
C5A C6A H6A 119(5) . . ? 
C6A C7A C10A 123.0(7) . . ? 
C6A C7A C8A 113.6(7) . . ? 
C10A C7A C8A 123.5(7) . . ? 
C7A C8A C9A 108.2(6) . . ? 
C7A C8A C13A 113.5(6) . . ? 
C9A C8A C13A 102.9(5) . . ? 
C7A C8A H8A 109(4) . . ? 
C9A C8A H8A 109(4) . . ? 
C13A C8A H8A 114(4) . . ? 
O9A C9A C4A 125.5(6) . . ? 
O9A C9A C8A 127.1(7) . . ? 
C4A C9A C8A 107.5(6) . . ? 
C11A C10A C7A 123.1(9) . . ? 
C11A C10A C12A 119.3(9) . . ? 
C7A C10A C12A 117.6(9) . . ? 
C10A C11A H11A 124(7) . . ? 
C10A C11A H11D 118(6) . . ? 
H11A C11A H11D 117(9) . . ? 
C10A C12A H12A 109.5 . . ? 
C10A C12A H12B 109.5 . . ? 
H12A C12A H12B 109.5 . . ? 
C10A C12A H12C 109.5 . . ? 
H12A C12A H12C 109.5 . . ? 
H12B C12A H12C 109.5 . . ? 
C14A C13A C8A 118.5(6) . . ? 
C14A C13A Fe1A 72.8(4) . . ? 
C8A C13A Fe1A 132.3(5) . . ? 
C14A C13A Fe2A 128.4(5) . . ? 
C8A C13A Fe2A 111.5(4) . . ? 
Fe1A C13A Fe2A 83.5(3) . . ? 
C13A C14A C15A 118.3(6) . . ? 
C13A C14A C16A 123.2(7) . . ? 
C15A C14A C16A 117.6(7) . . ? 
C13A C14A Fe1A 67.6(4) . . ? 
C15A C14A Fe1A 71.5(4) . . ? 
C16A C14A Fe1A 123.8(5) . . ? 
C14A C15A Fe1A 69.4(4) . . ? 
C14A C15A H15A 121(5) . . ? 
Fe1A C15A H15A 103(5) . . ? 
C14A C15A H15B 116(5) . . ? 
Fe1A C15A H15B 116(5) . . ? 
H15A C15A H15B 119(7) . . ? 
C14A C16A H16A 109.5 . . ? 
C14A C16A H16B 109.5 . . ? 
H16A C16A H16B 109.5 . . ? 
C14A C16A H16C 109.5 . . ? 
H16A C16A H16C 109.5 . . ? 
H16B C16A H16C 109.5 . . ? 
O17A C17A Fe1A 171.5(7) . . ? 
O18A C18A Fe1A 177.6(7) . . ? 
O19A C19A Fe1A 178.8(7) . . ? 
O21A C21A Fe2A 174.3(7) . . ? 
O22A C22A Fe2A 173.6(7) . . ? 
C18B Fe1B C19B 96.7(5) . . ? 
C18B Fe1B C17B 89.5(4) . . ? 
C19B Fe1B C17B 98.7(5) . . ? 
C18B Fe1B C13B 117.5(4) . . ? 
C19B Fe1B C13B 139.6(4) . . ? 
C17B Fe1B C13B 102.2(3) . . ? 
C18B Fe1B C14B 91.3(4) . . ? 
C19B Fe1B C14B 125.6(4) . . ? 
C17B Fe1B C14B 135.2(4) . . ? 
C13B Fe1B C14B 40.2(3) . . ? 
C18B Fe1B C15B 94.6(4) . . ? 
C19B Fe1B C15B 86.4(5) . . ? 
C17B Fe1B C15B 173.1(4) . . ? 
C13B Fe1B C15B 71.0(3) . . ? 
C14B Fe1B C15B 39.2(3) . . ? 
C18B Fe1B Fe2B 163.7(3) . . ? 
C19B Fe1B Fe2B 99.6(4) . . ? 
C17B Fe1B Fe2B 87.1(3) . . ? 
C13B Fe1B Fe2B 48.07(18) . . ? 
C14B Fe1B Fe2B 80.0(2) . . ? 
C15B Fe1B Fe2B 87.4(2) . . ? 
C22B Fe2B C21B 99.4(4) . . ? 
C22B Fe2B C13B 95.4(3) . . ? 
C21B Fe2B C13B 126.7(4) . . ? 
C22B Fe2B C4B 121.4(3) . . ? 
C21B Fe2B C4B 128.4(4) . . ? 
C13B Fe2B C4B 82.4(3) . . ? 
C22B Fe2B C2B 90.5(3) . . ? 
C21B Fe2B C2B 119.9(4) . . ? 
C13B Fe2B C2B 110.8(3) . . ? 
C4B Fe2B C2B 39.8(3) . . ? 
C22B Fe2B C1B 90.2(4) . . ? 
C21B Fe2B C1B 81.6(4) . . ? 
C13B Fe2B C1B 149.4(3) . . ? 
C4B Fe2B C1B 69.1(3) . . ? 
C2B Fe2B C1B 39.0(3) . . ? 
C22B Fe2B C5B 159.0(3) . . ? 
C21B Fe2B C5B 96.0(4) . . ? 
C13B Fe2B C5B 86.6(3) . . ? 
C4B Fe2B C5B 38.1(3) . . ? 
C2B Fe2B C5B 69.4(3) . . ? 
C1B Fe2B C5B 78.0(3) . . ? 
C22B Fe2B Fe1B 96.9(3) . . ? 
C21B Fe2B Fe1B 79.0(3) . . ? 
C13B Fe2B Fe1B 48.39(18) . . ? 
C4B Fe2B Fe1B 121.1(2) . . ? 
C2B Fe2B Fe1B 158.4(2) . . ? 
C1B Fe2B Fe1B 160.2(3) . . ? 
C5B Fe2B Fe1B 100.0(2) . . ? 
C2B C1B Fe2B 68.2(4) . . ? 
C2B C1B H1B 124(5) . . ? 
Fe2B C1B H1B 107(6) . . ? 
C2B C1B H1D 120(5) . . ? 
Fe2B C1B H1D 101(5) . . ? 
H1B C1B H1D 116(8) . . ? 
C4B C2B C1B 114.8(7) . . ? 
C4B C2B C3B 123.5(7) . . ? 
C1B C2B C3B 121.5(7) . . ? 
C4B C2B Fe2B 68.0(4) . . ? 
C1B C2B Fe2B 72.8(5) . . ? 
C3B C2B Fe2B 124.0(5) . . ? 
C2B C3B H3BA 109.5 . . ? 
C2B C3B H3BB 109.5 . . ? 
H3BA C3B H3BB 109.5 . . ? 
C2B C3B H3BC 109.5 . . ? 
H3BA C3B H3BC 109.5 . . ? 
H3BB C3B H3BC 109.5 . . ? 
C5B C4B C2B 122.1(7) . . ? 
C5B C4B C9B 114.5(7) . . ? 
C2B C4B C9B 121.9(7) . . ? 
C5B C4B Fe2B 77.7(4) . . ? 
C2B C4B Fe2B 72.2(4) . . ? 
C9B C4B Fe2B 109.8(5) . . ? 
C4B C5B C6B 118.7(7) . . ? 
C4B C5B Fe2B 64.2(4) . . ? 
C6B C5B Fe2B 120.1(5) . . ? 
C4B C5B H5B 125(5) . . ? 
C6B C5B H5B 114(5) . . ? 
Fe2B C5B H5B 102(5) . . ? 
C7B C6B C5B 121.8(7) . . ? 
C7B C6B H6B 118(5) . . ? 
C5B C6B H6B 120(5) . . ? 
C6B C7B C10B 124.8(8) . . ? 
C6B C7B C8B 113.4(7) . . ? 
C10B C7B C8B 121.7(8) . . ? 
C9B C8B C7B 107.1(6) . . ? 
C9B C8B C13B 104.0(6) . . ? 
C7B C8B C13B 111.9(6) . . ? 
C9B C8B H8B 107(5) . . ? 
C7B C8B H8B 100(4) . . ? 
C13B C8B H8B 126(5) . . ? 
O9B C9B C4B 123.7(7) . . ? 
O9B C9B C8B 128.4(7) . . ? 
C4B C9B C8B 107.9(6) . . ? 
C11B C10B C7B 123.4(9) . . ? 
C11B C10B C12B 119.6(9) . . ? 
C7B C10B C12B 117.0(9) . . ? 
C10B C11B H11B 124(7) . . ? 
C10B C11B H11C 122(7) . . ? 
H11B C11B H11C 114(9) . . ? 
C10B C12B H12D 109.5 . . ? 
C10B C12B H12E 109.4 . . ? 
H12D C12B H12E 109.5 . . ? 
C10B C12B H12F 109.5 . . ? 
H12D C12B H12F 109.5 . . ? 
H12E C12B H12F 109.5 . . ? 
C14B C13B C8B 117.4(6) . . ? 
C14B C13B Fe2B 129.2(5) . . ? 
C8B C13B Fe2B 112.1(4) . . ? 
C14B C13B Fe1B 72.4(4) . . ? 
C8B C13B Fe1B 131.9(5) . . ? 
Fe2B C13B Fe1B 83.5(2) . . ? 
C13B C14B C15B 116.6(7) . . ? 
C13B C14B C16B 123.9(7) . . ? 
C15B C14B C16B 119.1(7) . . ? 
C13B C14B Fe1B 67.5(4) . . ? 
C15B C14B Fe1B 71.2(5) . . ? 
C16B C14B Fe1B 125.7(5) . . ? 
C14B C15B Fe1B 69.6(5) . . ? 
C14B C15B H15C 115(6) . . ? 
Fe1B C15B H15C 104(6) . . ? 
C14B C15B H15D 113(6) . . ? 
Fe1B C15B H15D 119(5) . . ? 
H15C C15B H15D 124(8) . . ? 
C14B C16B H16D 109.5 . . ? 
C14B C16B H16E 109.4 . . ? 
H16D C16B H16E 109.5 . . ? 
C14B C16B H16F 109.5 . . ? 
H16D C16B H16F 109.5 . . ? 
H16E C16B H16F 109.5 . . ? 
O17B C17B Fe1B 171.6(8) . . ? 
O18B C18B Fe1B 178.2(9) . . ? 
O19B C19B Fe1B 178.6(11) . . ? 
O21B C21B Fe2B 174.5(9) . . ? 
O22B C22B Fe2B 173.6(7) . . ? 

_diffrn_measured_fraction_theta_max    1.000 
_diffrn_reflns_theta_full              25.00 
_diffrn_measured_fraction_theta_full   1.000 
_refine_diff_density_max    0.510 
_refine_diff_density_min   -0.475 
_refine_diff_density_rms    0.106