# Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2000
# CCDC Number: 186/1816

data_Fe5(CO)14(C2Me)2 

_audit_creation_method           'manual editing'

# SUBMISSION DETAILS
_publ_contact_author_name        'Prof. Gervasio'
_publ_contact_author_address
; Dipartimento di Chimica I.F.M.
  Via P. Giuria 7
  10125 TORINO

;
_publ_contact_author_mail        'gervasio@ch.unito.it'
_publ_contact_author_fax         '39(11)6707855'
_publ_contact_author_phone       '39(11)6707504'
_publ_contact_letter
; Please consider this CIF submission for pubblication in
  Journal of Chemical Society, Dalton Transaction

;
_publ_requested_journal           
'Journal of Chemical Society, Dalton Transaction'
_publ_requested_category          ???

# TITLE AND AUTHOR LIST
_publ_section_title
;Metal fragment condensation and carbon-carbon bond cleavage in the
reactions of Fe3(CO)12 with RC2C(H)(OH)R'* propargyl alcohols. X-ray
structures of the "bowtie" acetylide complexes Fe5(CO)14(C2R)2
(R=Me,Et).
;
_publ_section_title_footnote
;* R=H, R'=Et; R=Me, R'=Et; R=Et, R'=Me; R=Ph, R'=Pri.
;

_chemical_formula_sum             'C20 H6 Fe5 O14' 
_chemical_formula_weight          749.50 

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' 
 

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                    8.784(2) 
_cell_length_b                    20.684(6) 
_cell_length_c                    14.325(3) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  100.24(2) 
_cell_angle_gamma                 90.00 
_cell_volume                      2561(1) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     30 
_cell_measurement_theta_min       10 
_cell_measurement_theta_max       17.5 
 
_exptl_crystal_description        prism 
_exptl_crystal_colour             black 
_exptl_crystal_size_max           '0.12 x 0.20 x 0.42 '
_exptl_crystal_size_mid           ? 
_exptl_crystal_size_min           ? 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.944 
_exptl_crystal_density_method     ? 
_exptl_crystal_F_000              1472 
_exptl_absorpt_coefficient_mu     2.833 
_exptl_absorpt_correction_type    'semi-empirical from psi-scan' 
_exptl_absorpt_correction_T_min   0.131 
_exptl_absorpt_correction_T_max   0.176 
 
_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        ' Siemens P4 '
_diffrn_measurement_method         'omega' 
_diffrn_standards_number          2 
_diffrn_standards_interval_count  50 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         0 
_diffrn_reflns_number             4809 
_diffrn_reflns_av_R_equivalents   0.0245 
_diffrn_reflns_av_sigmaI/netI     0.0644 
_diffrn_reflns_limit_h_min        0 
_diffrn_reflns_limit_h_max        10 
_diffrn_reflns_limit_k_min        0 
_diffrn_reflns_limit_k_max        24 
_diffrn_reflns_limit_l_min        -17 
_diffrn_reflns_limit_l_max        16 
_diffrn_reflns_theta_min          1.75 
_diffrn_reflns_theta_max          25.00 
_reflns_number_total              4502 
_reflns_number_observed           2838 
_reflns_observed_criterion        >2sigma(I) 
_computing_data_collection        'Siemens P3' 
_computing_cell_refinement        'Siemens P3' 
_computing_data_reduction         'Siemens P3' 
_computing_structure_solution     'SHELXS-86 (Sheldrick,1990)' 
_computing_structure_refinement   'SHELXL-93 (Sheldrick,1993)' 
_computing_molecular_graphics     ? 
_computing_publication_material   ? 
 
_refine_special_details 
; 
; 
 
_refine_ls_structure_factor_coef  Fsqd  
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme 
'calc w=1/[\s^2^(Fo^2^)+(0.0251P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_refine_ls_hydrogen_treatment     ? 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          4502 
_refine_ls_number_parameters      370 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0921 
_refine_ls_R_factor_obs           0.0417 
_refine_ls_wR_factor_all          0.0796 
_refine_ls_wR_factor_obs          0.0656 
_refine_ls_goodness_of_fit_all    1.036 
_refine_ls_goodness_of_fit_obs    1.104 
_refine_ls_restrained_S_all       1.037 
_refine_ls_restrained_S_obs       1.104 
_refine_ls_shift/esd_max          0.115 
_refine_ls_shift/esd_mean         0.005 
 
loop_ 
 _atom_site_label 
 _atom_site_type_symbol 
 _atom_site_fract_x 
 _atom_site_fract_y 
 _atom_site_fract_z 
 _atom_site_U_iso_or_equiv 
 _atom_site_thermal_displace_type 
 _atom_site_occupancy 
 _atom_site_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_group 
Fe1 Fe 0.13998(8) 0.53867(4) 0.16914(5) 0.0404(2) Uani 1 d . . 
Fe2 Fe 0.19346(8) 0.54246(4) 0.34531(5) 0.0410(2) Uani 1 d . . 
Fe3 Fe 0.12389(7) 0.65232(3) 0.25058(5) 0.0356(2) Uani 1 d . . 
Fe4 Fe 0.38414(8) 0.69411(4) 0.20830(5) 0.0436(2) Uani 1 d . . 
Fe5 Fe 0.16545(9) 0.77235(4) 0.25269(6) 0.0497(2) Uani 1 d . . 
C1 C 0.2968(5) 0.5988(2) 0.2475(3) 0.0347(12) Uani 1 d . . 
C2 C 0.3548(5) 0.5418(3) 0.2603(3) 0.0393(12) Uani 1 d . . 
C3 C 0.5036(7) 0.5058(3) 0.2656(5) 0.057(2) Uani 1 d . . 
H3A H 0.4908(68) 0.4622(29) 0.2665(41) 0.080 Uiso 1 d . . 
H3B H 0.5374(63) 0.5074(28) 0.2035(40) 0.080 Uiso 1 d . . 
H3C H 0.5879(65) 0.5221(27) 0.3137(39) 0.080 Uiso 1 d . . 
C4 C 0.1863(6) 0.7101(2) 0.1469(3) 0.0381(12) Uani 1 d . . 
C5 C 0.0411(6) 0.7209(2) 0.1385(3) 0.0389(12) Uani 1 d . . 
C6 C -0.1104(7) 0.7310(4) 0.0762(5) 0.064(2) Uani 1 d . . 
H6A H -0.1074(66) 0.7674(28) 0.0409(41) 0.080 Uiso 1 d . . 
H6B H -0.1989(66) 0.7333(28) 0.1042(40) 0.080 Uiso 1 d . . 
H6C H -0.1421(65) 0.6952(28) 0.0338(40) 0.080 Uiso 1 d . . 
C11 C 0.2122(7) 0.4677(3) 0.1246(4) 0.059(2) Uani 1 d . . 
O11 O 0.2630(5) 0.4225(2) 0.0958(4) 0.093(2) Uani 1 d . . 
C12 C 0.1139(6) 0.5792(3) 0.0569(4) 0.0529(15) Uani 1 d . . 
O12 O 0.0970(5) 0.6049(2) -0.0146(3) 0.0801(14) Uani 1 d . . 
C13 C -0.0477(7) 0.5060(3) 0.1717(4) 0.065(2) Uani 1 d . . 
O13 O -0.1645(5) 0.4832(3) 0.1730(4) 0.102(2) Uani 1 d . . 
C21 C 0.2068(6) 0.4569(3) 0.3569(4) 0.0553(15) Uani 1 d . . 
O21 O 0.2126(6) 0.4025(2) 0.3628(4) 0.088(2) Uani 1 d . . 
C22 C 0.3263(7) 0.5613(3) 0.4528(4) 0.055(2) Uani 1 d . . 
O22 O 0.4155(6) 0.5704(2) 0.5187(3) 0.089(2) Uani 1 d . . 
C23 C 0.0166(7) 0.5444(3) 0.3902(4) 0.0537(15) Uani 1 d . . 
O23 O -0.0944(5) 0.5451(2) 0.4217(3) 0.0825(14) Uani 1 d . . 
C31 C -0.0736(6) 0.6334(3) 0.2391(4) 0.053(2) Uani 1 d . . 
O31 O -0.2039(4) 0.6260(2) 0.2348(3) 0.0813(14) Uani 1 d . . 
C32 C 0.1413(7) 0.6818(3) 0.3691(4) 0.057(2) Uani 1 d . . 
O32 O 0.1435(6) 0.6926(2) 0.4485(3) 0.089(2) Uani 1 d . . 
C41 C 0.4692(6) 0.6417(3) 0.1300(4) 0.0489(15) Uani 1 d . . 
O41 O 0.5173(5) 0.6098(2) 0.0782(3) 0.0757(14) Uani 1 d . . 
C42 C 0.5255(7) 0.6859(3) 0.3172(4) 0.064(2) Uani 1 d . . 
O42 O 0.6085(5) 0.6804(3) 0.3864(3) 0.102(2) Uani 1 d . . 
C43 C 0.4696(7) 0.7649(3) 0.1700(5) 0.075(2) Uani 1 d . . 
O43 O 0.5255(6) 0.8094(3) 0.1447(5) 0.125(2) Uani 1 d . . 
C51 C -0.0105(8) 0.7950(3) 0.2923(4) 0.065(2) Uani 1 d . . 
O51 O -0.1237(6) 0.8066(2) 0.3151(3) 0.094(2) Uani 1 d . . 
C52 C 0.1785(8) 0.8462(3) 0.1876(5) 0.072(2) Uani 1 d . . 
O52 O 0.1838(6) 0.8923(2) 0.1470(4) 0.107(2) Uani 1 d . . 
C53 C 0.3054(8) 0.7958(4) 0.3544(5) 0.084(2) Uani 1 d . . 
O53 O 0.3930(7) 0.8112(3) 0.4192(4) 0.138(3) Uani 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 0.0366(4) 0.0429(5) 0.0425(4) -0.0065(4) 0.0088(3) -0.0014(4) 
Fe2 0.0411(4) 0.0422(5) 0.0410(4) 0.0044(4) 0.0109(3) 0.0059(4) 
Fe3 0.0320(4) 0.0394(4) 0.0356(4) 0.0007(4) 0.0065(3) 0.0048(3) 
Fe4 0.0324(4) 0.0482(5) 0.0498(5) 0.0015(4) 0.0064(3) -0.0028(4) 
Fe5 0.0537(5) 0.0399(5) 0.0560(5) -0.0097(4) 0.0110(4) 0.0010(4) 
C1 0.026(3) 0.044(3) 0.034(3) -0.002(2) 0.005(2) -0.003(2) 
C2 0.031(3) 0.047(3) 0.041(3) 0.003(3) 0.008(2) 0.002(3) 
C3 0.041(3) 0.059(4) 0.073(5) 0.009(4) 0.015(3) 0.013(3) 
C4 0.047(3) 0.033(3) 0.036(3) 0.005(2) 0.011(2) 0.002(2) 
C5 0.036(3) 0.037(3) 0.043(3) 0.002(2) 0.005(2) 0.002(2) 
C6 0.047(4) 0.078(5) 0.063(5) 0.011(4) 0.000(3) 0.009(4) 
C11 0.057(4) 0.050(4) 0.074(4) -0.013(3) 0.022(3) -0.004(3) 
O11 0.095(4) 0.062(3) 0.133(4) -0.032(3) 0.047(3) 0.001(3) 
C12 0.052(3) 0.053(4) 0.053(4) -0.017(3) 0.007(3) -0.005(3) 
O12 0.116(4) 0.076(3) 0.043(3) 0.000(2) -0.001(3) -0.003(3) 
C13 0.060(4) 0.078(5) 0.059(4) -0.016(3) 0.015(3) -0.010(4) 
O13 0.064(3) 0.129(5) 0.121(4) -0.049(3) 0.037(3) -0.045(3) 
C21 0.049(3) 0.054(4) 0.066(4) 0.002(4) 0.019(3) 0.002(3) 
O21 0.103(4) 0.042(3) 0.123(4) 0.005(3) 0.028(3) 0.002(3) 
C22 0.061(4) 0.053(4) 0.054(4) 0.003(3) 0.015(3) 0.010(3) 
O22 0.097(4) 0.103(4) 0.056(3) -0.006(3) -0.015(3) 0.008(3) 
C23 0.063(4) 0.054(4) 0.046(3) 0.014(3) 0.016(3) 0.013(3) 
O23 0.072(3) 0.092(4) 0.094(3) 0.032(3) 0.044(3) 0.021(3) 
C31 0.046(3) 0.057(4) 0.058(4) 0.019(3) 0.014(3) 0.009(3) 
O31 0.034(2) 0.103(4) 0.110(4) 0.024(3) 0.019(2) 0.006(2) 
C32 0.068(4) 0.049(4) 0.053(4) -0.003(3) 0.010(3) 0.015(3) 
O32 0.155(5) 0.075(3) 0.040(2) -0.002(2) 0.023(3) 0.032(3) 
C41 0.033(3) 0.067(4) 0.045(3) 0.015(3) 0.006(3) 0.004(3) 
O41 0.074(3) 0.101(4) 0.057(3) 0.003(3) 0.028(2) 0.030(3) 
C42 0.046(4) 0.077(5) 0.067(4) -0.010(4) 0.001(3) -0.011(3) 
O42 0.070(3) 0.148(5) 0.073(3) -0.014(3) -0.027(3) -0.002(3) 
C43 0.048(4) 0.067(5) 0.111(6) 0.012(4) 0.020(4) -0.003(4) 
O43 0.083(4) 0.086(4) 0.215(6) 0.046(4) 0.052(4) -0.019(3) 
C51 0.084(5) 0.050(4) 0.063(4) -0.006(3) 0.021(4) 0.016(4) 
O51 0.094(4) 0.096(4) 0.101(4) 0.002(3) 0.043(3) 0.042(3) 
C52 0.085(5) 0.056(4) 0.082(5) -0.012(4) 0.036(4) -0.009(4) 
O52 0.144(5) 0.050(3) 0.142(5) 0.014(3) 0.068(4) -0.005(3) 
C53 0.077(5) 0.084(5) 0.089(5) -0.032(5) 0.012(4) 0.002(4) 
O53 0.118(5) 0.177(6) 0.107(4) -0.080(4) -0.015(4) -0.022(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 
Fe1 C11 1.764(6) . ? 
Fe1 C13 1.788(7) . ? 
Fe1 C12 1.791(6) . ? 
Fe1 C1 2.038(4) . ? 
Fe1 C2 2.096(5) . ? 
Fe1 Fe2 2.4849(11) . ? 
Fe1 Fe3 2.6394(12) . ? 
Fe2 C21 1.779(7) . ? 
Fe2 C23 1.784(6) . ? 
Fe2 C22 1.801(6) . ? 
Fe2 C2 2.026(5) . ? 
Fe2 C1 2.145(5) . ? 
Fe2 Fe3 2.6615(11) . ? 
Fe3 C31 1.757(6) . ? 
Fe3 C32 1.784(6) . ? 
Fe3 C1 1.886(5) . ? 
Fe3 C4 2.055(5) . ? 
Fe3 C5 2.169(5) . ? 
Fe3 Fe5 2.5088(13) . ? 
Fe3 Fe4 2.6141(11) . ? 
Fe4 C43 1.776(7) . ? 
Fe4 C41 1.813(6) . ? 
Fe4 C42 1.820(6) . ? 
Fe4 C4 1.833(5) . ? 
Fe4 C1 2.223(5) . ? 
Fe4 Fe5 2.6736(11) . ? 
Fe5 C53 1.798(7) . ? 
Fe5 C51 1.801(7) . ? 
Fe5 C52 1.803(7) . ? 
Fe5 C4 2.022(5) . ? 
Fe5 C5 2.090(5) . ? 
C1 C2 1.285(6) . ? 
C2 C3 1.495(7) . ? 
C3 H3A 0.91(6) . ? 
C3 H3B 0.99(6) . ? 
C3 H3C 0.98(5) . ? 
C4 C5 1.279(6) . ? 
C5 C6 1.480(7) . ? 
C6 H6A 0.91(6) . ? 
C6 H6B 0.94(6) . ? 
C6 H6C 0.97(6) . ? 
C11 O11 1.143(6) . ? 
C12 O12 1.140(6) . ? 
C13 O13 1.133(6) . ? 
C21 O21 1.130(6) . ? 
C22 O22 1.131(6) . ? 
C23 O23 1.145(6) . ? 
C31 O31 1.146(6) . ? 
C32 O32 1.156(6) . ? 
C41 O41 1.130(6) . ? 
C42 O42 1.127(6) . ? 
C43 O43 1.132(7) . ? 
C51 O51 1.126(7) . ? 
C52 O52 1.123(7) . ? 
C53 O53 1.141(7) . ? 
 
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 94.9(3) . . ? 
C11 Fe1 C12 93.6(3) . . ? 
C13 Fe1 C12 102.9(3) . . ? 
C11 Fe1 C1 117.1(2) . . ? 
C13 Fe1 C1 139.0(2) . . ? 
C12 Fe1 C1 100.0(2) . . ? 
C11 Fe1 C2 84.8(2) . . ? 
C13 Fe1 C2 136.9(2) . . ? 
C12 Fe1 C2 120.1(2) . . ? 
C1 Fe1 C2 36.2(2) . . ? 
C11 Fe1 Fe2 112.2(2) . . ? 
C13 Fe1 Fe2 90.0(2) . . ? 
C12 Fe1 Fe2 150.2(2) . . ? 
C1 Fe1 Fe2 55.56(13) . . ? 
C2 Fe1 Fe2 51.64(13) . . ? 
C11 Fe1 Fe3 162.3(2) . . ? 
C13 Fe1 Fe3 101.8(2) . . ? 
C12 Fe1 Fe3 88.4(2) . . ? 
C1 Fe1 Fe3 45.34(13) . . ? 
C2 Fe1 Fe3 79.04(15) . . ? 
Fe2 Fe1 Fe3 62.50(3) . . ? 
C21 Fe2 C23 92.1(3) . . ? 
C21 Fe2 C22 96.5(3) . . ? 
C23 Fe2 C22 99.2(3) . . ? 
C21 Fe2 C2 90.4(2) . . ? 
C23 Fe2 C2 164.5(2) . . ? 
C22 Fe2 C2 95.7(2) . . ? 
C21 Fe2 C1 124.9(2) . . ? 
C23 Fe2 C1 136.1(2) . . ? 
C22 Fe2 C1 99.0(2) . . ? 
C2 Fe2 C1 35.7(2) . . ? 
C21 Fe2 Fe1 93.5(2) . . ? 
C23 Fe2 Fe1 110.3(2) . . ? 
C22 Fe2 Fe1 148.4(2) . . ? 
C2 Fe2 Fe1 54.24(13) . . ? 
C1 Fe2 Fe1 51.61(12) . . ? 
C21 Fe2 Fe3 154.4(2) . . ? 
C23 Fe2 Fe3 91.7(2) . . ? 
C22 Fe2 Fe3 107.9(2) . . ? 
C2 Fe2 Fe3 79.69(15) . . ? 
C1 Fe2 Fe3 44.62(13) . . ? 
Fe1 Fe2 Fe3 61.60(3) . . ? 
C31 Fe3 C32 94.7(3) . . ? 
C31 Fe3 C1 130.7(2) . . ? 
C32 Fe3 C1 106.8(2) . . ? 
C31 Fe3 C4 116.6(2) . . ? 
C32 Fe3 C4 120.0(2) . . ? 
C1 Fe3 C4 90.3(2) . . ? 
C31 Fe3 C5 83.2(2) . . ? 
C32 Fe3 C5 116.2(2) . . ? 
C1 Fe3 C5 122.1(2) . . ? 
C4 Fe3 C5 35.1(2) . . ? 
C31 Fe3 Fe5 111.2(2) . . ? 
C32 Fe3 Fe5 70.3(2) . . ? 
C1 Fe3 Fe5 117.69(14) . . ? 
C4 Fe3 Fe5 51.43(13) . . ? 
C5 Fe3 Fe5 52.47(13) . . ? 
C31 Fe3 Fe4 160.3(2) . . ? 
C32 Fe3 Fe4 100.2(2) . . ? 
C1 Fe3 Fe4 56.45(14) . . ? 
C4 Fe3 Fe4 44.25(14) . . ? 
C5 Fe3 Fe4 78.70(13) . . ? 
Fe5 Fe3 Fe4 62.88(3) . . ? 
C31 Fe3 Fe1 83.6(2) . . ? 
C32 Fe3 Fe1 136.2(2) . . ? 
C1 Fe3 Fe1 50.24(14) . . ? 
C4 Fe3 Fe1 98.98(14) . . ? 
C5 Fe3 Fe1 106.99(13) . . ? 
Fe5 Fe3 Fe1 150.18(4) . . ? 
Fe4 Fe3 Fe1 94.26(3) . . ? 
C31 Fe3 Fe2 89.5(2) . . ? 
C32 Fe3 Fe2 80.4(2) . . ? 
C1 Fe3 Fe2 53.01(14) . . ? 
C4 Fe3 Fe2 142.96(14) . . ? 
C5 Fe3 Fe2 162.20(13) . . ? 
Fe5 Fe3 Fe2 144.99(4) . . ? 
Fe4 Fe3 Fe2 105.63(3) . . ? 
Fe1 Fe3 Fe2 55.91(3) . . ? 
C43 Fe4 C41 93.4(3) . . ? 
C43 Fe4 C42 94.6(3) . . ? 
C41 Fe4 C42 100.4(3) . . ? 
C43 Fe4 C4 96.9(3) . . ? 
C41 Fe4 C4 105.7(2) . . ? 
C42 Fe4 C4 150.7(2) . . ? 
C43 Fe4 C1 173.1(2) . . ? 
C41 Fe4 C1 79.9(2) . . ? 
C42 Fe4 C1 85.1(2) . . ? 
C4 Fe4 C1 86.6(2) . . ? 
C43 Fe4 Fe3 141.2(2) . . ? 
C41 Fe4 Fe3 114.8(2) . . ? 
C42 Fe4 Fe3 105.2(2) . . ? 
C4 Fe4 Fe3 51.47(15) . . ? 
C1 Fe4 Fe3 45.01(12) . . ? 
C43 Fe4 Fe5 86.3(2) . . ? 
C41 Fe4 Fe5 154.3(2) . . ? 
C42 Fe4 Fe5 105.2(2) . . ? 
C4 Fe4 Fe5 49.08(15) . . ? 
C1 Fe4 Fe5 100.47(12) . . ? 
Fe3 Fe4 Fe5 56.64(3) . . ? 
C53 Fe5 C51 100.1(3) . . ? 
C53 Fe5 C52 95.3(3) . . ? 
C51 Fe5 C52 94.6(3) . . ? 
C53 Fe5 C4 129.7(3) . . ? 
C51 Fe5 C4 126.8(2) . . ? 
C52 Fe5 C4 97.4(2) . . ? 
C53 Fe5 C5 163.5(3) . . ? 
C51 Fe5 C5 91.2(2) . . ? 
C52 Fe5 C5 95.7(2) . . ? 
C4 Fe5 C5 36.2(2) . . ? 
C53 Fe5 Fe3 110.7(2) . . ? 
C51 Fe5 Fe3 97.5(2) . . ? 
C52 Fe5 Fe3 148.7(2) . . ? 
C4 Fe5 Fe3 52.62(14) . . ? 
C5 Fe5 Fe3 55.38(13) . . ? 
C53 Fe5 Fe4 86.5(2) . . ? 
C51 Fe5 Fe4 157.8(2) . . ? 
C52 Fe5 Fe4 106.0(2) . . ? 
C4 Fe5 Fe4 43.24(14) . . ? 
C5 Fe5 Fe4 78.64(14) . . ? 
Fe3 Fe5 Fe4 60.48(3) . . ? 
C2 C1 Fe3 146.7(4) . . ? 
C2 C1 Fe1 74.4(3) . . ? 
Fe3 C1 Fe1 84.4(2) . . ? 
C2 C1 Fe2 67.1(3) . . ? 
Fe3 C1 Fe2 82.4(2) . . ? 
Fe1 C1 Fe2 72.83(15) . . ? 
C2 C1 Fe4 134.8(4) . . ? 
Fe3 C1 Fe4 78.5(2) . . ? 
Fe1 C1 Fe4 129.2(2) . . ? 
Fe2 C1 Fe4 148.4(2) . . ? 
C1 C2 C3 141.8(5) . . ? 
C1 C2 Fe2 77.2(3) . . ? 
C3 C2 Fe2 132.2(4) . . ? 
C1 C2 Fe1 69.5(3) . . ? 
C3 C2 Fe1 134.2(4) . . ? 
Fe2 C2 Fe1 74.1(2) . . ? 
C2 C3 H3A 112.7(39) . . ? 
C2 C3 H3B 109.7(33) . . ? 
H3A C3 H3B 96.1(48) . . ? 
C2 C3 H3C 114.1(34) . . ? 
H3A C3 H3C 114.3(51) . . ? 
H3B C3 H3C 108.2(47) . . ? 
C5 C4 Fe4 157.1(4) . . ? 
C5 C4 Fe5 74.8(3) . . ? 
Fe4 C4 Fe5 87.7(2) . . ? 
C5 C4 Fe3 77.3(3) . . ? 
Fe4 C4 Fe3 84.3(2) . . ? 
Fe5 C4 Fe3 75.9(2) . . ? 
C4 C5 C6 148.9(5) . . ? 
C4 C5 Fe5 69.0(3) . . ? 
C6 C5 Fe5 133.6(4) . . ? 
C4 C5 Fe3 67.6(3) . . ? 
C6 C5 Fe3 133.3(4) . . ? 
Fe5 C5 Fe3 72.2(2) . . ? 
C5 C6 H6A 109.9(38) . . ? 
C5 C6 H6B 118.3(36) . . ? 
H6A C6 H6B 107.7(52) . . ? 
C5 C6 H6C 113.5(35) . . ? 
H6A C6 H6C 108.6(51) . . ? 
H6B C6 H6C 98.0(48) . . ? 
O11 C11 Fe1 178.0(5) . . ? 
O12 C12 Fe1 179.8(6) . . ? 
O13 C13 Fe1 177.5(6) . . ? 
O21 C21 Fe2 178.5(6) . . ? 
O22 C22 Fe2 175.9(5) . . ? 
O23 C23 Fe2 177.9(5) . . ? 
O31 C31 Fe3 174.2(6) . . ? 
O32 C32 Fe3 170.4(6) . . ? 
O41 C41 Fe4 177.1(5) . . ? 
O42 C42 Fe4 177.4(6) . . ? 
O43 C43 Fe4 178.8(7) . . ? 
O51 C51 Fe5 176.8(6) . . ? 
O52 C52 Fe5 178.7(7) . . ? 
O53 C53 Fe5 179.2(6) . . ? 
_refine_diff_density_max    0.369 
_refine_diff_density_min   -0.314 
_refine_diff_density_rms    0.080 
#===END



data_Fe5(CO)14(C2Et)2 

_audit_creation_method           'manual editing'

# SUBMISSION DETAILS
_publ_contact_author_name        'Prof. Gervasio'
_publ_contact_author_address
; Dipartimento di Chimica I.F.M.
  Via P. Giuria 7
  10125 TORINO

;
_publ_contact_author_mail        'gervasio@ch.unito.it'
_publ_contact_author_fax         '39(11)6707855'
_publ_contact_author_phone       '39(11)6707504'
_publ_contact_letter
; Please consider this CIF submission for pubblication in
  Journal of Chemical Society, Dalton Transaction

;
_publ_requested_journal           
'Journal of Chemical Society, Dalton Transaction'
_publ_requested_category          ???

# TITLE AND AUTHOR LIST
_publ_section_title
;Metal fragment condensation and carbon-carbon bond cleavage in the
reactions of Fe3(CO)12 with RC2C(H)(OH)R'* propargyl alcohols. X-ray
structures of the "bowtie" acetylide complexes Fe5(CO)14(C2R)2
(R=Me,Et).
;
_publ_section_title_footnote
;* R=H, R'=Et; R=Me, R'=Et; R=Et, R'=Me; R=Ph, R'=Pri.
;

_chemical_formula_sum             'C22 H10 Fe5 O14' 
_chemical_formula_weight          777.55 

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' 
 

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

_cell_length_a                    9.009(5) 
_cell_length_b                    9.949(5) 
_cell_length_c                    15.673(8) 
_cell_angle_alpha                 88.53(4) 
_cell_angle_beta                  84.83(4) 
_cell_angle_gamma                 76.67(4) 
_cell_volume                      1361(1) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     30 
_cell_measurement_theta_min       10 
_cell_measurement_theta_max       17.5 
 
_exptl_crystal_description        prism 
_exptl_crystal_colour             black 
_exptl_crystal_size_max           '0.14 x 0.26 x 0.54 '
_exptl_crystal_size_mid           ? 
_exptl_crystal_size_min           ? 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.897 
_exptl_crystal_density_method     ? 
_exptl_crystal_F_000              768 
_exptl_absorpt_coefficient_mu     2.669 
_exptl_absorpt_correction_type    'semi-empirical from psi-scan' 
_exptl_absorpt_correction_T_min   0.156 
_exptl_absorpt_correction_T_max   0.216 
 
_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        ' Siemens P4 '
_diffrn_measurement_method         'theta-2theta' 
_diffrn_standards_number          2 
_diffrn_standards_interval_count  50 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         0 
_diffrn_reflns_number             4932 
_diffrn_reflns_av_R_equivalents   0.0331 
_diffrn_reflns_av_sigmaI/netI     0.0959 
_diffrn_reflns_limit_h_min        -10 
_diffrn_reflns_limit_h_max        10 
_diffrn_reflns_limit_k_min        -11 
_diffrn_reflns_limit_k_max        11 
_diffrn_reflns_limit_l_min        0 
_diffrn_reflns_limit_l_max        18 
_diffrn_reflns_theta_min          2.10 
_diffrn_reflns_theta_max          25.05 
_reflns_number_total              4749 
_reflns_number_observed           2723 
_reflns_observed_criterion        >2sigma(I) 
_computing_data_collection        'Siemens P3' 
_computing_cell_refinement        'Siemens P3' 
_computing_data_reduction         'Siemens P3' 
_computing_structure_solution     'SHELXS-86 (Sheldrick,1990)' 
_computing_structure_refinement   'SHELXL-93 (Sheldrick,1993)' 
_computing_molecular_graphics     ? 
_computing_publication_material   ? 
 
_refine_special_details 
; 
; 
 
_refine_ls_structure_factor_coef  Fsqd  
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme 
'calc w=1/[\s^2^(Fo^2^)+(0.0417P)^2^+1.4963P] where P=(Fo^2^+2Fc^2^)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_refine_ls_hydrogen_treatment     ? 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          4749 
_refine_ls_number_parameters      400 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.1219 
_refine_ls_R_factor_obs           0.0532 
_refine_ls_wR_factor_all          0.1168 
_refine_ls_wR_factor_obs          0.0946 
_refine_ls_goodness_of_fit_all    1.043 
_refine_ls_goodness_of_fit_obs    1.120 
_refine_ls_restrained_S_all       1.139 
_refine_ls_restrained_S_obs       1.120 
_refine_ls_shift/esd_max          0.150 
_refine_ls_shift/esd_mean         0.010 
 
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_thermal_displace_type 
 _atom_site_occupancy 
 _atom_site_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_group 
Fe1 Fe 0.82598(12) 1.00065(11) 0.33035(7) 0.0362(3) Uani 1 d . . 
Fe2 Fe 0.59949(12) 0.91667(11) 0.29822(7) 0.0371(3) Uani 1 d . . 
Fe3 Fe 0.86983(11) 0.73541(11) 0.29113(7) 0.0313(3) Uani 1 d . . 
Fe4 Fe 1.01208(12) 0.75847(12) 0.14015(7) 0.0370(3) Uani 1 d . . 
Fe5 Fe 1.06115(13) 0.52568(11) 0.23216(7) 0.0396(3) Uani 1 d . . 
C1 C 0.8113(8) 0.8932(8) 0.2240(5) 0.035(2) Uani 1 d . . 
C2 C 0.7260(8) 1.0170(8) 0.2139(5) 0.036(2) Uani 1 d . . 
C3 C 0.6836(10) 1.1317(9) 0.1516(6) 0.053(2) Uani 1 d . . 
H3A H 0.6334(93) 1.2224(87) 0.1868(52) 0.070 Uiso 1 d . . 
H3B H 0.7830(96) 1.1466(83) 0.1153(52) 0.070 Uiso 1 d . . 
C4 C 0.5897(15) 1.1007(14) 0.0836(7) 0.084(4) Uani 1 d . . 
H4A H 0.5071(125) 1.0946(123) 0.1093(74) 0.100 Uiso 1 d . . 
H4B H 0.6179(117) 1.0154(104) 0.0537(65) 0.100 Uiso 1 d . . 
H4C H 0.5703(107) 1.1821(103) 0.0372(62) 0.100 Uiso 1 d . . 
C5 C 1.0942(7) 0.7188(7) 0.2432(5) 0.032(2) Uani 1 d . . 
C6 C 1.1062(8) 0.6676(7) 0.3191(5) 0.036(2) Uani 1 d . . 
C7 C 1.1823(10) 0.6504(11) 0.4013(6) 0.053(3) Uani 1 d . . 
H7A H 1.1273(97) 0.6381(90) 0.4516(56) 0.070 Uiso 1 d . . 
H7B H 1.2001(101) 0.7302(89) 0.4145(57) 0.070 Uiso 1 d . . 
C8 C 1.3442(11) 0.5636(13) 0.3901(8) 0.068(3) Uani 1 d . . 
H8A H 1.4069(113) 0.5927(108) 0.3526(65) 0.090 Uiso 1 d . . 
H8B H 1.3844(108) 0.5696(100) 0.4436(63) 0.090 Uiso 1 d . . 
H8C H 1.3402(105) 0.4780(100) 0.3599(62) 0.090 Uiso 1 d . . 
C11 C 0.7465(10) 1.1776(10) 0.3474(7) 0.061(3) Uani 1 d . . 
O11 O 0.6936(8) 1.2945(7) 0.3573(5) 0.087(2) Uani 1 d . . 
C12 C 1.0193(10) 1.0158(8) 0.3093(5) 0.047(2) Uani 1 d . . 
O12 O 1.1423(7) 1.0248(7) 0.2944(4) 0.079(2) Uani 1 d . . 
C13 C 0.8277(10) 0.9650(9) 0.4412(6) 0.055(2) Uani 1 d . . 
O13 O 0.8299(9) 0.9484(8) 0.5136(5) 0.089(2) Uani 1 d . . 
C21 C 0.4696(9) 1.0781(9) 0.3120(6) 0.047(2) Uani 1 d . . 
O21 O 0.3877(7) 1.1842(7) 0.3205(5) 0.079(2) Uani 1 d . . 
C22 C 0.4900(9) 0.8444(9) 0.2278(6) 0.050(2) Uani 1 d . . 
O22 O 0.4186(7) 0.8028(7) 0.1833(5) 0.080(2) Uani 1 d . . 
C23 C 0.5323(9) 0.8579(9) 0.3995(6) 0.048(2) Uani 1 d . . 
O23 O 0.4877(8) 0.8303(7) 0.4661(4) 0.081(2) Uani 1 d . . 
C31 C 0.8291(9) 0.6887(8) 0.3991(6) 0.046(2) Uani 1 d . . 
O31 O 0.8103(7) 0.6492(7) 0.4679(4) 0.072(2) Uani 1 d . . 
C32 C 0.7639(10) 0.6178(8) 0.2557(6) 0.047(2) Uani 1 d . . 
O32 O 0.6830(7) 0.5531(6) 0.2368(5) 0.069(2) Uani 1 d . . 
C41 C 1.0449(9) 0.9249(9) 0.1096(5) 0.047(2) Uani 1 d . . 
O41 O 1.0754(8) 1.0262(7) 0.0889(4) 0.074(2) Uani 1 d . . 
C42 C 0.8695(10) 0.7399(9) 0.0685(5) 0.049(2) Uani 1 d . . 
O42 O 0.7785(8) 0.7272(8) 0.0266(4) 0.086(2) Uani 1 d . . 
C51 C 1.0400(9) 0.4055(9) 0.3197(6) 0.048(2) Uani 1 d . . 
O51 O 1.0244(8) 0.3350(7) 0.3748(4) 0.071(2) Uani 1 d . . 
C52 C 1.2559(11) 0.4480(9) 0.1978(6) 0.059(3) Uani 1 d . . 
O52 O 1.3793(8) 0.4001(8) 0.1759(5) 0.101(3) Uani 1 d . . 
C43 C 1.1746(10) 0.6733(9) 0.0724(5) 0.051(2) Uani 1 d . . 
O43 O 1.2797(8) 0.6240(7) 0.0296(4) 0.079(2) Uani 1 d . . 
C53 C 0.9856(11) 0.4429(10) 0.1543(6) 0.060(3) Uani 1 d . . 
O53 O 0.9381(9) 0.3850(8) 0.1039(5) 0.095(3) Uani 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 0.0301(6) 0.0342(7) 0.0427(7) -0.0044(5) -0.0017(5) -0.0039(5) 
Fe2 0.0242(6) 0.0373(7) 0.0470(7) 0.0016(5) 0.0009(5) -0.0031(5) 
Fe3 0.0286(6) 0.0309(6) 0.0314(6) 0.0033(5) -0.0010(5) -0.0016(5) 
Fe4 0.0350(6) 0.0430(7) 0.0296(6) 0.0025(5) 0.0002(5) -0.0033(5) 
Fe5 0.0397(7) 0.0317(6) 0.0419(7) -0.0032(5) -0.0017(5) 0.0024(5) 
C1 0.029(4) 0.040(5) 0.033(4) 0.004(4) 0.001(3) -0.002(4) 
C2 0.025(4) 0.042(5) 0.038(4) 0.007(4) -0.002(3) -0.003(4) 
C3 0.046(5) 0.044(6) 0.060(6) 0.019(5) -0.001(5) 0.002(5) 
C4 0.110(11) 0.077(8) 0.055(8) 0.029(6) -0.027(7) 0.003(8) 
C5 0.021(4) 0.030(4) 0.041(5) -0.006(4) 0.000(3) -0.001(3) 
C6 0.030(4) 0.031(4) 0.042(5) -0.003(4) -0.006(4) 0.002(3) 
C7 0.042(6) 0.072(7) 0.043(5) 0.000(5) -0.010(4) -0.005(5) 
C8 0.046(6) 0.081(8) 0.075(8) 0.014(6) -0.025(6) -0.007(6) 
C11 0.051(6) 0.038(6) 0.095(8) -0.005(5) 0.007(5) -0.017(5) 
O11 0.077(5) 0.049(5) 0.131(7) -0.011(5) -0.011(5) -0.003(4) 
C12 0.041(5) 0.042(5) 0.057(6) -0.014(4) -0.005(4) -0.007(4) 
O12 0.044(4) 0.107(6) 0.092(5) -0.040(4) 0.009(4) -0.035(4) 
C13 0.067(6) 0.053(6) 0.045(6) -0.016(5) -0.012(5) -0.009(5) 
O13 0.104(6) 0.109(6) 0.057(5) -0.011(4) -0.014(4) -0.025(5) 
C21 0.031(5) 0.042(5) 0.065(6) 0.002(5) 0.006(4) -0.007(4) 
O21 0.048(4) 0.051(4) 0.128(6) 0.001(4) 0.009(4) 0.005(3) 
C22 0.038(5) 0.055(6) 0.057(6) 0.003(5) -0.003(4) -0.009(4) 
O22 0.060(4) 0.096(6) 0.092(5) -0.018(4) -0.028(4) -0.025(4) 
C23 0.031(5) 0.050(6) 0.055(6) -0.002(5) 0.018(4) 0.000(4) 
O23 0.076(5) 0.092(6) 0.063(5) 0.001(4) 0.030(4) -0.012(4) 
C31 0.041(5) 0.045(5) 0.046(5) 0.010(4) 0.000(4) 0.003(4) 
O31 0.079(5) 0.078(5) 0.047(4) 0.028(4) 0.006(3) 0.000(4) 
C32 0.048(5) 0.033(5) 0.057(6) 0.008(4) 0.002(5) -0.006(4) 
O32 0.049(4) 0.049(4) 0.115(6) -0.013(4) -0.002(4) -0.020(3) 
C41 0.043(5) 0.050(6) 0.042(5) 0.002(4) 0.003(4) -0.004(4) 
O41 0.091(5) 0.056(4) 0.075(5) 0.024(4) 0.013(4) -0.024(4) 
C42 0.052(6) 0.061(6) 0.031(5) -0.003(4) -0.001(4) -0.006(5) 
O42 0.080(5) 0.120(7) 0.063(5) -0.009(4) -0.031(4) -0.025(5) 
C51 0.041(5) 0.041(5) 0.059(6) -0.011(5) -0.001(4) -0.002(4) 
O51 0.089(5) 0.058(4) 0.064(4) 0.025(4) -0.007(4) -0.015(4) 
C52 0.056(6) 0.051(6) 0.057(6) 0.003(5) 0.004(5) 0.009(5) 
O52 0.065(5) 0.092(6) 0.113(6) 0.009(5) 0.027(5) 0.034(4) 
C43 0.053(6) 0.060(6) 0.038(5) 0.003(4) -0.007(5) -0.007(5) 
O43 0.070(5) 0.094(5) 0.058(4) -0.007(4) 0.023(4) 0.003(4) 
C53 0.068(7) 0.058(6) 0.053(6) -0.011(5) 0.002(5) -0.011(5) 
O53 0.109(6) 0.106(6) 0.075(5) -0.038(5) -0.012(5) -0.027(5) 
 
_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 1.758(9) . ? 
Fe1 C13 1.764(10) . ? 
Fe1 C12 1.783(9) . ? 
Fe1 C1 2.033(7) . ? 
Fe1 C2 2.093(7) . ? 
Fe1 Fe2 2.471(2) . ? 
Fe1 Fe3 2.656(2) . ? 
Fe2 C21 1.761(9) . ? 
Fe2 C23 1.781(9) . ? 
Fe2 C22 1.808(10) . ? 
Fe2 C2 2.056(7) . ? 
Fe2 C1 2.111(7) . ? 
Fe2 Fe3 2.671(2) . ? 
Fe3 C31 1.773(9) . ? 
Fe3 C32 1.798(9) . ? 
Fe3 C1 1.866(8) . ? 
Fe3 C5 2.063(7) . ? 
Fe3 C6 2.161(7) . ? 
Fe3 Fe5 2.517(2) . ? 
Fe3 Fe4 2.618(2) . ? 
Fe4 C43 1.784(9) . ? 
Fe4 C41 1.794(9) . ? 
Fe4 C42 1.824(9) . ? 
Fe4 C5 1.833(8) . ? 
Fe4 C1 2.311(7) . ? 
Fe4 Fe5 2.667(2) . ? 
Fe5 C53 1.757(10) . ? 
Fe5 C52 1.787(9) . ? 
Fe5 C51 1.823(10) . ? 
Fe5 C5 2.025(7) . ? 
Fe5 C6 2.116(7) . ? 
C1 C2 1.307(10) . ? 
C2 C3 1.486(11) . ? 
C3 C4 1.50(2) . ? 
C3 H3A 1.06(8) . ? 
C3 H3B 1.05(8) . ? 
C4 H4A 0.83(10) . ? 
C4 H4B 0.95(10) . ? 
C4 H4C 1.07(10) . ? 
C5 C6 1.285(10) . ? 
C6 C7 1.501(11) . ? 
C7 C8 1.511(13) . ? 
C7 H7A 0.91(8) . ? 
C7 H7B 0.88(8) . ? 
C8 H8A 0.87(10) . ? 
C8 H8B 0.95(9) . ? 
C8 H8C 0.99(9) . ? 
C11 O11 1.160(10) . ? 
C12 O12 1.136(9) . ? 
C13 O13 1.145(10) . ? 
C21 O21 1.143(9) . ? 
C22 O22 1.137(9) . ? 
C23 O23 1.135(9) . ? 
C31 O31 1.149(9) . ? 
C32 O32 1.139(9) . ? 
C41 O41 1.137(9) . ? 
C42 O42 1.126(9) . ? 
C51 O51 1.118(9) . ? 
C52 O52 1.129(10) . ? 
C43 O43 1.129(9) . ? 
C53 O53 1.156(10) . ? 
 
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 92.6(4) . . ? 
C11 Fe1 C12 96.2(4) . . ? 
C13 Fe1 C12 98.4(4) . . ? 
C11 Fe1 C1 125.7(4) . . ? 
C13 Fe1 C1 135.7(4) . . ? 
C12 Fe1 C1 98.4(3) . . ? 
C11 Fe1 C2 89.0(4) . . ? 
C13 Fe1 C2 152.9(4) . . ? 
C12 Fe1 C2 108.4(3) . . ? 
C1 Fe1 C2 36.9(3) . . ? 
C11 Fe1 Fe2 101.7(3) . . ? 
C13 Fe1 Fe2 100.6(3) . . ? 
C12 Fe1 Fe2 153.2(3) . . ? 
C1 Fe1 Fe2 54.9(2) . . ? 
C2 Fe1 Fe2 52.8(2) . . ? 
C11 Fe1 Fe3 164.2(3) . . ? 
C13 Fe1 Fe3 92.7(3) . . ? 
C12 Fe1 Fe3 97.8(3) . . ? 
C1 Fe1 Fe3 44.5(2) . . ? 
C2 Fe1 Fe3 79.6(2) . . ? 
Fe2 Fe1 Fe3 62.65(5) . . ? 
C21 Fe2 C23 91.3(4) . . ? 
C21 Fe2 C22 96.5(4) . . ? 
C23 Fe2 C22 100.6(4) . . ? 
C21 Fe2 C2 86.0(3) . . ? 
C23 Fe2 C2 157.0(4) . . ? 
C22 Fe2 C2 102.4(3) . . ? 
C21 Fe2 C1 122.1(3) . . ? 
C23 Fe2 C1 136.9(3) . . ? 
C22 Fe2 C1 101.4(3) . . ? 
C2 Fe2 C1 36.5(3) . . ? 
C21 Fe2 Fe1 95.2(3) . . ? 
C23 Fe2 Fe1 103.5(3) . . ? 
C22 Fe2 Fe1 152.8(3) . . ? 
C2 Fe2 Fe1 54.1(2) . . ? 
C1 Fe2 Fe1 51.9(2) . . ? 
C21 Fe2 Fe3 157.3(3) . . ? 
C23 Fe2 Fe3 94.7(3) . . ? 
C22 Fe2 Fe3 103.8(3) . . ? 
C2 Fe2 Fe3 79.9(2) . . ? 
C1 Fe2 Fe3 44.0(2) . . ? 
Fe1 Fe2 Fe3 62.07(5) . . ? 
C31 Fe3 C32 90.3(4) . . ? 
C31 Fe3 C1 135.5(3) . . ? 
C32 Fe3 C1 104.3(4) . . ? 
C31 Fe3 C5 119.6(3) . . ? 
C32 Fe3 C5 119.7(3) . . ? 
C1 Fe3 C5 89.5(3) . . ? 
C31 Fe3 C6 84.3(3) . . ? 
C32 Fe3 C6 122.0(3) . . ? 
C1 Fe3 C6 119.3(3) . . ? 
C5 Fe3 C6 35.3(3) . . ? 
C31 Fe3 Fe5 103.2(3) . . ? 
C32 Fe3 Fe5 72.6(3) . . ? 
C1 Fe3 Fe5 121.2(2) . . ? 
C5 Fe3 Fe5 51.3(2) . . ? 
C6 Fe3 Fe5 53.1(2) . . ? 
C31 Fe3 Fe4 162.5(3) . . ? 
C32 Fe3 Fe4 94.5(3) . . ? 
C1 Fe3 Fe4 59.2(2) . . ? 
C5 Fe3 Fe4 44.1(2) . . ? 
C6 Fe3 Fe4 78.9(2) . . ? 
Fe5 Fe3 Fe4 62.53(6) . . ? 
C31 Fe3 Fe1 92.4(3) . . ? 
C32 Fe3 Fe1 139.2(3) . . ? 
C1 Fe3 Fe1 49.7(2) . . ? 
C5 Fe3 Fe1 93.8(2) . . ? 
C6 Fe3 Fe1 98.7(2) . . ? 
Fe5 Fe3 Fe1 145.12(6) . . ? 
Fe4 Fe3 Fe1 94.94(6) . . ? 
C31 Fe3 Fe2 89.3(3) . . ? 
C32 Fe3 Fe2 84.1(3) . . ? 
C1 Fe3 Fe2 51.9(2) . . ? 
C5 Fe3 Fe2 140.0(2) . . ? 
C6 Fe3 Fe2 153.1(2) . . ? 
Fe5 Fe3 Fe2 153.30(6) . . ? 
Fe4 Fe3 Fe2 107.85(7) . . ? 
Fe1 Fe3 Fe2 55.28(5) . . ? 
C43 Fe4 C41 91.6(4) . . ? 
C43 Fe4 C42 96.0(4) . . ? 
C41 Fe4 C42 101.8(4) . . ? 
C43 Fe4 C5 98.0(3) . . ? 
C41 Fe4 C5 105.3(3) . . ? 
C42 Fe4 C5 148.9(3) . . ? 
C43 Fe4 C1 173.0(3) . . ? 
C41 Fe4 C1 81.5(3) . . ? 
C42 Fe4 C1 86.4(3) . . ? 
C5 Fe4 C1 83.0(3) . . ? 
C43 Fe4 Fe3 141.0(3) . . ? 
C41 Fe4 Fe3 117.6(3) . . ? 
C42 Fe4 Fe3 102.0(3) . . ? 
C5 Fe4 Fe3 51.6(2) . . ? 
C1 Fe4 Fe3 43.9(2) . . ? 
C43 Fe4 Fe5 85.3(3) . . ? 
C41 Fe4 Fe5 153.4(3) . . ? 
C42 Fe4 Fe5 104.8(3) . . ? 
C5 Fe4 Fe5 49.3(2) . . ? 
C1 Fe4 Fe5 100.5(2) . . ? 
Fe3 Fe4 Fe5 56.86(5) . . ? 
C53 Fe5 C52 94.3(4) . . ? 
C53 Fe5 C51 97.0(4) . . ? 
C52 Fe5 C51 96.8(4) . . ? 
C53 Fe5 C5 133.8(4) . . ? 
C52 Fe5 C5 95.5(4) . . ? 
C51 Fe5 C5 126.3(3) . . ? 
C53 Fe5 C6 165.5(4) . . ? 
C52 Fe5 C6 97.1(4) . . ? 
C51 Fe5 C6 90.5(3) . . ? 
C5 Fe5 C6 36.1(3) . . ? 
C53 Fe5 Fe3 111.6(3) . . ? 
C52 Fe5 Fe3 147.7(3) . . ? 
C51 Fe5 Fe3 98.8(2) . . ? 
C5 Fe5 Fe3 52.7(2) . . ? 
C6 Fe5 Fe3 54.8(2) . . ? 
C53 Fe5 Fe4 90.4(3) . . ? 
C52 Fe5 Fe4 101.9(3) . . ? 
C51 Fe5 Fe4 159.3(2) . . ? 
C5 Fe5 Fe4 43.4(2) . . ? 
C6 Fe5 Fe4 78.5(2) . . ? 
Fe3 Fe5 Fe4 60.60(6) . . ? 
C2 C1 Fe3 150.3(6) . . ? 
C2 C1 Fe1 74.1(5) . . ? 
Fe3 C1 Fe1 85.8(3) . . ? 
C2 C1 Fe2 69.4(4) . . ? 
Fe3 C1 Fe2 84.1(3) . . ? 
Fe1 C1 Fe2 73.2(2) . . ? 
C2 C1 Fe4 132.8(6) . . ? 
Fe3 C1 Fe4 76.8(3) . . ? 
Fe1 C1 Fe4 126.9(3) . . ? 
Fe2 C1 Fe4 150.3(4) . . ? 
C1 C2 C3 144.4(7) . . ? 
C1 C2 Fe2 74.0(5) . . ? 
C3 C2 Fe2 133.1(6) . . ? 
C1 C2 Fe1 69.0(4) . . ? 
C3 C2 Fe1 133.6(6) . . ? 
Fe2 C2 Fe1 73.1(2) . . ? 
C2 C3 C4 114.0(8) . . ? 
C2 C3 H3A 107.8(46) . . ? 
C4 C3 H3A 114.4(45) . . ? 
C2 C3 H3B 109.6(46) . . ? 
C4 C3 H3B 102.0(44) . . ? 
H3A C3 H3B 108.7(62) . . ? 
C3 C4 H4A 105.0(86) . . ? 
C3 C4 H4B 120.9(66) . . ? 
H4A C4 H4B 101.0(100) . . ? 
C3 C4 H4C 111.4(53) . . ? 
H4A C4 H4C 109.7(97) . . ? 
H4B C4 H4C 108.0(79) . . ? 
C6 C5 Fe4 156.9(6) . . ? 
C6 C5 Fe5 75.8(5) . . ? 
Fe4 C5 Fe5 87.3(3) . . ? 
C6 C5 Fe3 76.5(5) . . ? 
Fe4 C5 Fe3 84.2(3) . . ? 
Fe5 C5 Fe3 76.0(2) . . ? 
C5 C6 C7 150.2(8) . . ? 
C5 C6 Fe5 68.1(4) . . ? 
C7 C6 Fe5 133.1(6) . . ? 
C5 C6 Fe3 68.1(4) . . ? 
C7 C6 Fe3 132.7(6) . . ? 
Fe5 C6 Fe3 72.1(2) . . ? 
C6 C7 C8 112.2(8) . . ? 
C6 C7 H7A 119.8(56) . . ? 
C8 C7 H7A 115.9(57) . . ? 
C6 C7 H7B 108.4(63) . . ? 
C8 C7 H7B 100.2(61) . . ? 
H7A C7 H7B 96.5(76) . . ? 
C7 C8 H8A 116.6(72) . . ? 
C7 C8 H8B 104.7(61) . . ? 
H8A C8 H8B 104.7(88) . . ? 
C7 C8 H8C 107.0(55) . . ? 
H8A C8 H8C 97.6(87) . . ? 
H8B C8 H8C 127.0(86) . . ? 
O11 C11 Fe1 178.9(10) . . ? 
O12 C12 Fe1 178.7(8) . . ? 
O13 C13 Fe1 176.6(9) . . ? 
O21 C21 Fe2 178.6(8) . . ? 
O22 C22 Fe2 178.0(8) . . ? 
O23 C23 Fe2 174.8(8) . . ? 
O31 C31 Fe3 174.9(7) . . ? 
O32 C32 Fe3 172.7(7) . . ? 
O41 C41 Fe4 175.5(8) . . ? 
O42 C42 Fe4 177.7(8) . . ? 
O51 C51 Fe5 177.9(8) . . ? 
O52 C52 Fe5 179.3(9) . . ? 
O43 C43 Fe4 177.2(8) . . ? 
O53 C53 Fe5 178.1(9) . . ? 
 
_refine_diff_density_max    0.557 
_refine_diff_density_min   -0.487 
_refine_diff_density_rms    0.106 
#===END