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


data_1 
_database_code_CSD                  178357

_journal_coden_Cambridge      188

_publ_requested_journal       'Perkin Transactions 2'

loop_
_publ_author_name
'Schottenberger, Herwig'
'Herber, Rolfe H.'
'Laus, Gerhard'
'Schuler, Norbet'
'Wurst, Klaus'

_publ_contact_author_name     	'Dr Herwig Schottenberger'  
_publ_contact_author_address 
;
Institute of General,  
Inorganic and Theorectical Chemistry
University of Innsbruck
Innrain 52a
6020
AUSTRIA
;

_publ_contact_author_email       'HERWIG.SCHOTTENBERGER@UIBK.AC.AT'

_publ_section_title		
;
A novel solvatochromic 2-nitroacrylonitrile derived from
octamthylferrocene carbaldehyde
;

_audit_creation_method            SHELXL 
_chemical_name_systematic 
; 
2-nitro-3-(1',2,2',3,3',4,4',5-octamethylferrocenyl)acrylonitrile 
; 
_chemical_name_common             ? 
_chemical_formula_moiety          ? 
_chemical_formula_structural      ? 
_chemical_formula_analytical      ? 
_chemical_formula_sum             'C21 H26 Fe N2 O2' 
_chemical_formula_weight          394.29 
_chemical_melting_point           ? 
_chemical_compound_source         ? 

loop_ 
_atom_type_symbol 
_atom_type_description 
_atom_type_scat_dispersion_real 
_atom_type_scat_dispersion_imag 
_atom_type_scat_source 
'C'  'C'   0.0033   0.0016 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'H'  'H'   0.0000   0.0000 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'N'  'N'   0.0061   0.0033 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'O'  'O'   0.0106   0.0060 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'Fe'  'Fe'   0.3463   0.8444 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 

_symmetry_cell_setting            monoclinic 
_symmetry_space_group_name_H-M    P2(1)/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                    13.540(2) 
_cell_length_b                    16.289(6) 
_cell_length_c                    17.898(3) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  101.35(1) 
_cell_angle_gamma                 90.00 
_cell_volume                      3870.3(17) 
_cell_formula_units_Z             8 
_cell_measurement_temperature     213(2) 
_cell_measurement_reflns_used     29 
_cell_measurement_theta_min       5.3 
_cell_measurement_theta_max       12.5 

_exptl_crystal_description        prism 
_exptl_crystal_colour             'dark green' 
_exptl_crystal_size_max           0.5 
_exptl_crystal_size_mid           0.4 
_exptl_crystal_size_min           0.4 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.353 
_exptl_crystal_density_method     ? 
_exptl_crystal_F_000              1664 
_exptl_absorpt_coefficient_mu     0.796 
_exptl_absorpt_correction_type    none 
_exptl_absorpt_correction_T_min   ? 
_exptl_absorpt_correction_T_max   ? 

_exptl_special_details 
; 
? 
; 

_diffrn_ambient_temperature       213(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        'Bruker P4' 
_diffrn_measurement_method        omega-scans 
_diffrn_standards_number          3 
_diffrn_standards_interval_count  97 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         0 
_diffrn_reflns_number             4836 
_diffrn_reflns_av_R_equivalents   0.0522 
_diffrn_reflns_av_sigmaI/netI     0.0426 
_diffrn_reflns_limit_h_min        0 
_diffrn_reflns_limit_h_max        13 
_diffrn_reflns_limit_k_min        -1 
_diffrn_reflns_limit_k_max        17 
_diffrn_reflns_limit_l_min        -19 
_diffrn_reflns_limit_l_max        19 
_diffrn_reflns_theta_min          2.50 
_diffrn_reflns_theta_max          22.00 
_reflns_number_total              4493 
_reflns_number_observed           3410 
_reflns_observed_criterion        >2sigma(I) 

_computing_data_collection        ? 
_computing_cell_refinement        ? 
_computing_data_reduction         ? 
_computing_structure_solution     'SHELXS-86 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-93 (Sheldrick, 1993)' 
_computing_molecular_graphics     ? 
_computing_publication_material   ? 

_refine_special_details 
; 
Refinement on F^2^ for ALL reflections except for 329 with very negative F^2^ 
or flagged by the user for potential systematic errors.  Weighted R-factors 
wR and all goodnesses 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 observed criterion 
of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs 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 w=1/[\s^2^(Fo^2^)+(0.0421P)^2^+3.9958P] 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     riding 
_refine_ls_extinction_method      SHELXL 
_refine_ls_extinction_coef        0.0032(2) 
_refine_ls_extinction_expression 
'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' 
_refine_ls_number_reflns          4164 
_refine_ls_number_parameters      486 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0629 
_refine_ls_R_factor_obs           0.0406 
_refine_ls_wR_factor_all          0.1005 
_refine_ls_wR_factor_obs          0.0892 
_refine_ls_goodness_of_fit_all    1.036 
_refine_ls_goodness_of_fit_obs    1.093 
_refine_ls_restrained_S_all       1.054 
_refine_ls_restrained_S_obs       1.093 
_refine_ls_shift/esd_max          -0.001 
_refine_ls_shift/esd_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_thermal_displace_type 
_atom_site_occupancy 
_atom_site_calc_flag 
_atom_site_refinement_flags 
_atom_site_disorder_group 
Fe1 Fe 0.24968(4) 0.04755(3) 0.12836(3) 0.0254(2) Uani 1 d . . 
Fe2 Fe 0.77534(4) -0.05385(3) 0.36506(3) 0.0291(2) Uani 1 d . . 
N1 N 0.5449(3) -0.1361(3) 0.0903(2) 0.0482(10) Uani 1 d . . 
N2 N 0.4603(3) -0.2320(2) 0.2333(3) 0.0619(12) Uani 1 d . . 
O1 O 0.5804(2) -0.2060(2) 0.0952(2) 0.0643(10) Uani 1 d . . 
O2 O 0.5627(3) -0.0853(2) 0.0441(2) 0.0748(11) Uani 1 d . . 
N3 N 0.4888(3) 0.1549(3) 0.3728(2) 0.0560(11) Uani 1 d . . 
N4 N 0.3949(3) -0.0239(3) 0.4281(2) 0.0646(13) Uani 1 d . . 
O3 O 0.4194(3) 0.1719(2) 0.4053(2) 0.0764(12) Uani 1 d . . 
O4 O 0.5365(3) 0.2051(2) 0.3430(2) 0.0740(11) Uani 1 d . . 
C1 C 0.2192(4) 0.0545(5) 0.0133(3) 0.074(2) Uani 1 d . . 
H1 H 0.2673 0.0669 -0.0163 0.088 Uiso 1 calc . . 
C2 C 0.1600(4) 0.1110(3) 0.0421(3) 0.065(2) Uani 1 d . . 
C3 C 0.0996(3) 0.0684(3) 0.0834(3) 0.0480(13) Uani 1 d . . 
C4 C 0.1211(4) -0.0156(3) 0.0785(2) 0.0457(13) Uani 1 d . . 
C5 C 0.1955(4) -0.0239(4) 0.0356(3) 0.0580(15) Uani 1 d . . 
C6 C 0.3840(3) 0.1015(2) 0.1725(2) 0.0264(10) Uani 1 d . . 
C7 C 0.3123(3) 0.1309(2) 0.2130(2) 0.0293(10) Uani 1 d . . 
C8 C 0.2694(3) 0.0633(2) 0.2461(2) 0.0280(9) Uani 1 d . . 
C9 C 0.3149(3) -0.0109(2) 0.2266(2) 0.0253(9) Uani 1 d . . 
C10 C 0.3897(3) 0.0119(2) 0.1828(2) 0.0249(9) Uani 1 d . . 
C11 C 0.4485(3) -0.0343(2) 0.1410(2) 0.0275(10) Uani 1 d . . 
H11 H 0.4696 -0.0034 0.1026 0.033 Uiso 1 calc . . 
C12 C 0.4814(3) -0.1133(2) 0.1436(2) 0.0306(10) Uani 1 d . . 
C13 C 0.4687(3) -0.1784(3) 0.1933(3) 0.0392(11) Uani 1 d . . 
C01 C 0.8213(4) -0.0347(3) 0.4792(2) 0.0471(12) Uani 1 d . . 
H01 H 0.7806 -0.0424 0.5156 0.057 Uiso 1 calc . . 
C02 C 0.8830(4) -0.0959(3) 0.4535(3) 0.0495(13) Uani 1 d . . 
C03 C 0.9301(3) -0.0602(3) 0.3980(3) 0.0431(11) Uani 1 d . . 
C04 C 0.8999(3) 0.0230(3) 0.3901(2) 0.0384(11) Uani 1 d . . 
C05 C 0.8324(3) 0.0397(2) 0.4399(2) 0.0333(10) Uani 1 d . . 
C06 C 0.6367(3) -0.1090(2) 0.3488(2) 0.0321(10) Uani 1 d . . 
C07 C 0.7020(3) -0.1570(2) 0.3132(2) 0.0370(11) Uani 1 d . . 
C08 C 0.7384(3) -0.1084(3) 0.2583(2) 0.0365(11) Uani 1 d . . 
C09 C 0.6975(3) -0.0290(2) 0.2586(2) 0.0326(10) Uani 1 d . . 
C010 C 0.6304(3) -0.0286(2) 0.3135(2) 0.0299(10) Uani 1 d . . 
C011 C 0.5860(3) 0.0463(2) 0.3306(2) 0.0358(10) Uani 1 d . . 
H011 H 0.6140 0.0922 0.3107 0.043 Uiso 1 calc . . 
C012 C 0.5126(3) 0.0671(3) 0.3688(2) 0.0380(11) Uani 1 d . . 
C013 C 0.4483(4) 0.0165(3) 0.4022(3) 0.0466(13) Uani 1 d . . 
C2A C 0.1596(7) 0.2026(4) 0.0279(5) 0.188(5) Uani 1 d . . 
H2A1 H 0.1152(54) 0.2149(7) -0.0203(25) 0.282 Uiso 1 calc R . 
H2A2 H 0.2274(15) 0.2207(10) 0.0261(50) 0.282 Uiso 1 calc R . 
H2A3 H 0.1361(62) 0.2310(5) 0.0687(27) 0.282 Uiso 1 calc R . 
C3A C 0.0208(4) 0.1031(6) 0.1218(4) 0.142(4) Uani 1 d . . 
H3A1 H 0.0112(35) 0.0670(21) 0.1628(25) 0.213 Uiso 1 calc R . 
H3A2 H -0.0421(14) 0.1081(39) 0.0851(10) 0.213 Uiso 1 calc R . 
H3A3 H 0.0418(23) 0.1569(17) 0.1422(33) 0.213 Uiso 1 calc R . 
C4A C 0.0696(5) -0.0849(5) 0.1108(4) 0.137(4) Uani 1 d . . 
H4A1 H 0.0036(20) -0.0938(26) 0.0793(21) 0.205 Uiso 1 calc R . 
H4A2 H 0.0624(42) -0.0712(16) 0.1622(14) 0.205 Uiso 1 calc R . 
H4A3 H 0.1096(24) -0.1345(10) 0.1118(33) 0.205 Uiso 1 calc R . 
C5A C 0.2413(6) -0.1029(5) 0.0144(4) 0.172(5) Uani 1 d . . 
H5A1 H 0.3044(31) -0.0911(7) -0.0014(43) 0.257 Uiso 1 calc R . 
H5A2 H 0.1953(27) -0.1290(26) -0.0272(31) 0.257 Uiso 1 calc R . 
H5A3 H 0.2537(55) -0.1394(19) 0.0581(14) 0.257 Uiso 1 calc R . 
C6A C 0.4496(3) 0.1541(2) 0.1347(3) 0.0407(11) Uani 1 d . . 
H6A1 H 0.4741(16) 0.1223(5) 0.0963(10) 0.061 Uiso 1 calc R . 
H6A2 H 0.5062(11) 0.1736(13) 0.1724(3) 0.061 Uiso 1 calc R . 
H6A3 H 0.4111(6) 0.2006(9) 0.1108(13) 0.061 Uiso 1 calc R . 
C7A C 0.2873(3) 0.2196(2) 0.2231(3) 0.0447(12) Uani 1 d . . 
H7A1 H 0.3292(14) 0.2405(5) 0.2695(8) 0.067 Uiso 1 calc R . 
H7A2 H 0.2170(6) 0.2245(3) 0.2264(15) 0.067 Uiso 1 calc R . 
H7A3 H 0.2998(19) 0.2510(4) 0.1798(7) 0.067 Uiso 1 calc R . 
C8A C 0.1928(3) 0.0701(3) 0.2952(2) 0.0423(11) Uani 1 d . . 
H8A1 H 0.2264(3) 0.0802(16) 0.3474(4) 0.063 Uiso 1 calc R . 
H8A2 H 0.1549(14) 0.0193(7) 0.2926(12) 0.063 Uiso 1 calc R . 
H8A3 H 0.1474(12) 0.1151(11) 0.2774(10) 0.063 Uiso 1 calc R . 
C9A C 0.2894(3) -0.0946(2) 0.2506(2) 0.0375(11) Uani 1 d . . 
H9A1 H 0.2252(9) -0.0930(4) 0.2669(13) 0.056 Uiso 1 calc R . 
H9A2 H 0.3414(10) -0.1132(6) 0.2925(9) 0.056 Uiso 1 calc R . 
H9A3 H 0.2850(18) -0.1322(4) 0.2080(5) 0.056 Uiso 1 calc R . 
C02A C 0.8976(5) -0.1824(3) 0.4847(3) 0.084(2) Uani 1 d . . 
H02A H 0.8415(16) -0.1970(9) 0.5083(20) 0.126 Uiso 1 calc R . 
H02B H 0.9598(16) -0.1852(7) 0.5224(17) 0.126 Uiso 1 calc R . 
H02C H 0.9010(30) -0.2203(4) 0.4435(5) 0.126 Uiso 1 calc R . 
C03A C 1.0060(4) -0.1000(3) 0.3584(3) 0.070(2) Uani 1 d . . 
H03A H 1.0734(4) -0.0854(18) 0.3845(12) 0.105 Uiso 1 calc R . 
H03B H 0.9954(17) -0.0810(17) 0.3060(7) 0.105 Uiso 1 calc R . 
H03C H 0.9980(18) -0.1591(3) 0.3591(18) 0.105 Uiso 1 calc R . 
C04A C 0.9364(4) 0.0845(3) 0.3388(3) 0.0565(14) Uani 1 d . . 
H04A H 0.9350(22) 0.0599(7) 0.2892(6) 0.085 Uiso 1 calc R . 
H04B H 1.0048(9) 0.1008(14) 0.3610(9) 0.085 Uiso 1 calc R . 
H04C H 0.8929(14) 0.1324(9) 0.3331(14) 0.085 Uiso 1 calc R . 
C05A C 0.7863(3) 0.1205(3) 0.4522(3) 0.0505(13) Uani 1 d . . 
H05A H 0.8336(9) 0.1525(7) 0.4885(12) 0.076 Uiso 1 calc R . 
H05B H 0.7253(12) 0.1117(3) 0.4719(15) 0.076 Uiso 1 calc R . 
H05C H 0.7700(20) 0.1499(8) 0.4042(4) 0.076 Uiso 1 calc R . 
C06A C 0.5859(4) -0.1392(3) 0.4108(3) 0.0511(13) Uani 1 d . . 
H06A H 0.5169(7) -0.1541(17) 0.3892(3) 0.077 Uiso 1 calc R . 
H06B H 0.5865(19) -0.0961(7) 0.4483(9) 0.077 Uiso 1 calc R . 
H06C H 0.6216(13) -0.1868(11) 0.4351(11) 0.077 Uiso 1 calc R . 
C07A C 0.7225(4) -0.2468(3) 0.3261(3) 0.0580(14) Uani 1 d . . 
H07A H 0.7877(11) -0.2601(4) 0.3145(17) 0.087 Uiso 1 calc R . 
H07B H 0.6706(13) -0.2783(3) 0.2933(13) 0.087 Uiso 1 calc R . 
H07C H 0.7225(23) -0.2601(4) 0.3789(5) 0.087 Uiso 1 calc R . 
C08A C 0.8045(3) -0.1379(3) 0.2055(3) 0.0589(14) Uani 1 d . . 
H08A H 0.7633(4) -0.1638(18) 0.1614(9) 0.088 Uiso 1 calc R . 
H08B H 0.8527(16) -0.1774(15) 0.2319(6) 0.088 Uiso 1 calc R . 
H08C H 0.8402(18) -0.0917(4) 0.1893(14) 0.088 Uiso 1 calc R . 
C09A C 0.7119(3) 0.0391(3) 0.2059(3) 0.0508(13) Uani 1 d . . 
H09A H 0.7055(21) 0.0915(3) 0.2303(6) 0.076 Uiso 1 calc R . 
H09B H 0.6612(14) 0.0352(10) 0.1595(7) 0.076 Uiso 1 calc R . 
H09C H 0.7784(9) 0.0349(11) 0.1936(13) 0.076 Uiso 1 calc R . 

loop_ 
_atom_site_aniso_label 
_atom_site_aniso_U_11 
_atom_site_aniso_U_22 
_atom_site_aniso_U_33 
_atom_site_aniso_U_23 
_atom_site_aniso_U_13 
_atom_site_aniso_U_12 
Fe1 0.0288(4) 0.0228(3) 0.0249(3) 0.0006(3) 0.0063(3) -0.0007(3) 
Fe2 0.0356(4) 0.0224(3) 0.0284(3) -0.0007(3) 0.0039(3) -0.0001(3) 
N1 0.046(2) 0.043(3) 0.060(3) -0.018(2) 0.021(2) 0.004(2) 
N2 0.058(3) 0.037(2) 0.093(4) 0.014(2) 0.018(3) 0.010(2) 
O1 0.057(2) 0.042(2) 0.099(3) -0.026(2) 0.028(2) 0.010(2) 
O2 0.092(3) 0.071(3) 0.079(3) 0.004(2) 0.061(2) 0.020(2) 
N3 0.062(3) 0.051(3) 0.051(3) -0.016(2) -0.002(2) 0.024(2) 
N4 0.049(3) 0.095(4) 0.053(3) -0.003(3) 0.016(2) -0.001(3) 
O3 0.089(3) 0.078(3) 0.063(2) -0.019(2) 0.018(2) 0.042(2) 
O4 0.083(3) 0.039(2) 0.100(3) -0.005(2) 0.016(2) 0.010(2) 
C1 0.045(3) 0.150(7) 0.024(3) 0.026(4) 0.002(2) -0.014(4) 
C2 0.063(4) 0.045(3) 0.069(4) 0.023(3) -0.029(3) -0.014(3) 
C3 0.033(3) 0.065(4) 0.041(3) -0.021(3) -0.006(2) 0.009(3) 
C4 0.051(3) 0.050(3) 0.031(3) 0.010(2) -0.005(2) -0.026(3) 
C5 0.054(3) 0.071(4) 0.039(3) -0.028(3) -0.014(3) 0.018(3) 
C6 0.030(2) 0.021(2) 0.030(2) 0.000(2) 0.009(2) -0.002(2) 
C7 0.029(2) 0.023(2) 0.035(2) -0.002(2) 0.004(2) 0.005(2) 
C8 0.030(2) 0.030(2) 0.024(2) -0.004(2) 0.003(2) 0.002(2) 
C9 0.028(2) 0.024(2) 0.024(2) 0.004(2) 0.004(2) 0.001(2) 
C10 0.023(2) 0.023(2) 0.029(2) -0.001(2) 0.008(2) 0.001(2) 
C11 0.026(2) 0.029(3) 0.029(2) -0.003(2) 0.010(2) -0.005(2) 
C12 0.030(2) 0.024(2) 0.039(3) -0.007(2) 0.011(2) 0.001(2) 
C13 0.032(3) 0.027(3) 0.059(3) -0.010(2) 0.009(2) 0.005(2) 
C01 0.057(3) 0.054(3) 0.028(2) -0.002(2) 0.003(2) -0.014(3) 
C02 0.063(3) 0.029(3) 0.043(3) -0.002(2) -0.022(3) 0.004(2) 
C03 0.040(3) 0.038(3) 0.047(3) -0.008(2) -0.002(2) 0.004(2) 
C04 0.035(3) 0.038(3) 0.039(3) -0.006(2) 0.000(2) -0.002(2) 
C05 0.036(2) 0.027(2) 0.034(2) -0.006(2) 0.001(2) -0.003(2) 
C06 0.037(3) 0.028(2) 0.031(2) -0.001(2) 0.005(2) -0.005(2) 
C07 0.041(3) 0.024(2) 0.044(3) -0.007(2) 0.003(2) 0.000(2) 
C08 0.034(3) 0.042(3) 0.032(2) -0.013(2) 0.003(2) -0.002(2) 
C09 0.031(2) 0.036(3) 0.031(2) 0.002(2) 0.008(2) -0.004(2) 
C010 0.033(2) 0.023(2) 0.033(2) -0.002(2) 0.004(2) -0.001(2) 
C011 0.037(3) 0.032(3) 0.033(2) -0.001(2) -0.007(2) -0.001(2) 
C012 0.038(3) 0.040(3) 0.034(2) -0.008(2) 0.003(2) 0.007(2) 
C013 0.039(3) 0.065(3) 0.035(3) -0.017(3) 0.003(2) 0.013(3) 
C2A 0.227(10) 0.048(4) 0.207(9) 0.070(5) -0.159(8) -0.043(5) 
C3A 0.049(4) 0.271(10) 0.092(5) -0.098(6) -0.022(4) 0.068(5) 
C4A 0.127(6) 0.144(7) 0.106(6) 0.065(5) -0.058(5) -0.108(5) 
C5A 0.152(7) 0.171(8) 0.142(7) -0.133(6) -0.092(6) 0.113(6) 
C6A 0.040(3) 0.029(2) 0.056(3) -0.001(2) 0.018(2) -0.005(2) 
C7A 0.051(3) 0.026(2) 0.058(3) -0.010(2) 0.013(2) 0.007(2) 
C8A 0.040(3) 0.053(3) 0.039(3) 0.001(2) 0.019(2) 0.009(2) 
C9A 0.040(3) 0.029(2) 0.045(3) 0.009(2) 0.013(2) 0.001(2) 
C02A 0.117(5) 0.045(3) 0.069(4) 0.018(3) -0.030(4) 0.003(3) 
C03A 0.045(3) 0.064(4) 0.097(4) -0.020(3) 0.004(3) 0.021(3) 
C04A 0.057(3) 0.058(3) 0.060(3) -0.005(3) 0.025(3) -0.017(3) 
C05A 0.054(3) 0.036(3) 0.061(3) -0.011(2) 0.010(3) -0.001(2) 
C06A 0.058(3) 0.047(3) 0.053(3) 0.014(2) 0.023(3) -0.006(2) 
C07A 0.067(3) 0.027(3) 0.076(4) -0.010(2) 0.002(3) 0.002(2) 
C08A 0.049(3) 0.080(4) 0.049(3) -0.021(3) 0.011(2) 0.008(3) 
C09A 0.046(3) 0.061(3) 0.046(3) 0.019(3) 0.009(2) 0.000(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 C1 2.022(4) . ? 
Fe1 C6 2.034(4) . ? 
Fe1 C10 2.038(4) . ? 
Fe1 C9 2.042(4) . ? 
Fe1 C5 2.042(4) . ? 
Fe1 C2 2.047(5) . ? 
Fe1 C3 2.061(4) . ? 
Fe1 C4 2.067(4) . ? 
Fe1 C7 2.086(4) . ? 
Fe1 C8 2.086(4) . ? 
Fe2 C09 2.028(4) . ? 
Fe2 C01 2.038(4) . ? 
Fe2 C010 2.039(4) . ? 
Fe2 C02 2.047(4) . ? 
Fe2 C06 2.049(4) . ? 
Fe2 C03 2.065(4) . ? 
Fe2 C05 2.075(4) . ? 
Fe2 C07 2.075(4) . ? 
Fe2 C04 2.077(4) . ? 
Fe2 C08 2.077(4) . ? 
N1 O2 1.226(5) . ? 
N1 O1 1.233(4) . ? 
N1 C12 1.451(5) . ? 
N2 C13 1.148(5) . ? 
N3 O4 1.228(5) . ? 
N3 O3 1.230(5) . ? 
N3 C012 1.471(6) . ? 
N4 C013 1.142(6) . ? 
C1 C2 1.385(8) . ? 
C1 C5 1.394(8) . ? 
C2 C3 1.391(7) . ? 
C2 C2A 1.514(7) . ? 
C3 C4 1.406(6) . ? 
C3 C3A 1.489(7) . ? 
C4 C5 1.389(7) . ? 
C4 C4A 1.501(7) . ? 
C5 C5A 1.509(7) . ? 
C6 C7 1.407(5) . ? 
C6 C10 1.470(5) . ? 
C6 C6A 1.488(5) . ? 
C7 C8 1.426(5) . ? 
C7 C7A 1.503(5) . ? 
C8 C9 1.430(5) . ? 
C8 C8A 1.489(5) . ? 
C9 C10 1.447(5) . ? 
C9 C9A 1.491(5) . ? 
C10 C11 1.412(5) . ? 
C11 C12 1.360(5) . ? 
C12 C13 1.417(6) . ? 
C01 C05 1.425(6) . ? 
C01 C02 1.434(6) . ? 
C02 C03 1.407(6) . ? 
C02 C02A 1.513(6) . ? 
C03 C04 1.415(6) . ? 
C03 C03A 1.504(6) . ? 
C04 C05 1.423(6) . ? 
C04 C04A 1.506(6) . ? 
C05 C05A 1.491(5) . ? 
C06 C07 1.421(5) . ? 
C06 C010 1.448(5) . ? 
C06 C06A 1.499(5) . ? 
C07 C08 1.424(6) . ? 
C07 C07A 1.499(6) . ? 
C08 C09 1.407(6) . ? 
C08 C08A 1.502(6) . ? 
C09 C010 1.463(5) . ? 
C09 C09A 1.495(5) . ? 
C010 C011 1.420(5) . ? 
C011 C012 1.356(6) . ? 
C012 C013 1.413(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 
C1 Fe1 C6 111.1(2) . . ? 
C1 Fe1 C10 119.1(2) . . ? 
C6 Fe1 C10 42.33(14) . . ? 
C1 Fe1 C9 150.5(2) . . ? 
C6 Fe1 C9 70.40(15) . . ? 
C10 Fe1 C9 41.53(14) . . ? 
C1 Fe1 C5 40.1(2) . . ? 
C6 Fe1 C5 135.4(2) . . ? 
C10 Fe1 C5 112.2(2) . . ? 
C9 Fe1 C5 117.4(2) . . ? 
C1 Fe1 C2 39.8(2) . . ? 
C6 Fe1 C2 115.3(2) . . ? 
C10 Fe1 C2 149.6(2) . . ? 
C9 Fe1 C2 167.7(2) . . ? 
C5 Fe1 C2 67.0(2) . . ? 
C1 Fe1 C3 66.8(2) . . ? 
C6 Fe1 C3 144.9(2) . . ? 
C10 Fe1 C3 170.6(2) . . ? 
C9 Fe1 C3 129.7(2) . . ? 
C5 Fe1 C3 67.0(2) . . ? 
C2 Fe1 C3 39.6(2) . . ? 
C1 Fe1 C4 66.6(2) . . ? 
C6 Fe1 C4 174.3(2) . . ? 
C10 Fe1 C4 133.6(2) . . ? 
C9 Fe1 C4 108.9(2) . . ? 
C5 Fe1 C4 39.5(2) . . ? 
C2 Fe1 C4 66.5(2) . . ? 
C3 Fe1 C4 39.8(2) . . ? 
C1 Fe1 C7 132.5(2) . . ? 
C6 Fe1 C7 39.90(14) . . ? 
C10 Fe1 C7 68.37(15) . . ? 
C9 Fe1 C7 68.43(15) . . ? 
C5 Fe1 C7 172.3(2) . . ? 
C2 Fe1 C7 108.4(2) . . ? 
C3 Fe1 C7 113.8(2) . . ? 
C4 Fe1 C7 145.5(2) . . ? 
C1 Fe1 C8 168.9(3) . . ? 
C6 Fe1 C8 68.18(15) . . ? 
C10 Fe1 C8 68.32(14) . . ? 
C9 Fe1 C8 40.53(14) . . ? 
C5 Fe1 C8 147.7(2) . . ? 
C2 Fe1 C8 129.7(2) . . ? 
C3 Fe1 C8 107.1(2) . . ? 
C4 Fe1 C8 115.2(2) . . ? 
C7 Fe1 C8 39.97(14) . . ? 
C09 Fe2 C01 155.5(2) . . ? 
C09 Fe2 C010 42.2(2) . . ? 
C01 Fe2 C010 119.9(2) . . ? 
C09 Fe2 C02 162.2(2) . . ? 
C01 Fe2 C02 41.1(2) . . ? 
C010 Fe2 C02 153.2(2) . . ? 
C09 Fe2 C06 70.2(2) . . ? 
C01 Fe2 C06 107.4(2) . . ? 
C010 Fe2 C06 41.5(2) . . ? 
C02 Fe2 C06 117.1(2) . . ? 
C09 Fe2 C03 126.1(2) . . ? 
C01 Fe2 C03 68.2(2) . . ? 
C010 Fe2 C03 166.3(2) . . ? 
C02 Fe2 C03 40.0(2) . . ? 
C06 Fe2 C03 150.3(2) . . ? 
C09 Fe2 C05 121.2(2) . . ? 
C01 Fe2 C05 40.5(2) . . ? 
C010 Fe2 C05 110.3(2) . . ? 
C02 Fe2 C05 68.3(2) . . ? 
C06 Fe2 C05 128.9(2) . . ? 
C03 Fe2 C05 68.0(2) . . ? 
C09 Fe2 C07 68.1(2) . . ? 
C01 Fe2 C07 126.6(2) . . ? 
C010 Fe2 C07 68.1(2) . . ? 
C02 Fe2 C07 106.3(2) . . ? 
C06 Fe2 C07 40.3(2) . . ? 
C03 Fe2 C07 117.2(2) . . ? 
C05 Fe2 C07 165.4(2) . . ? 
C09 Fe2 C04 109.4(2) . . ? 
C01 Fe2 C04 67.5(2) . . ? 
C010 Fe2 C04 130.1(2) . . ? 
C02 Fe2 C04 67.1(2) . . ? 
C06 Fe2 C04 167.7(2) . . ? 
C03 Fe2 C04 40.0(2) . . ? 
C05 Fe2 C04 40.1(2) . . ? 
C07 Fe2 C04 151.8(2) . . ? 
C09 Fe2 C08 40.1(2) . . ? 
C01 Fe2 C08 163.3(2) . . ? 
C010 Fe2 C08 68.5(2) . . ? 
C02 Fe2 C08 125.0(2) . . ? 
C06 Fe2 C08 68.5(2) . . ? 
C03 Fe2 C08 106.7(2) . . ? 
C05 Fe2 C08 154.1(2) . . ? 
C07 Fe2 C08 40.1(2) . . ? 
C04 Fe2 C08 119.6(2) . . ? 
O2 N1 O1 123.0(4) . . ? 
O2 N1 C12 119.4(4) . . ? 
O1 N1 C12 117.6(4) . . ? 
O4 N3 O3 124.9(4) . . ? 
O4 N3 C012 119.2(4) . . ? 
O3 N3 C012 115.9(5) . . ? 
C2 C1 C5 108.7(4) . . ? 
C2 C1 Fe1 71.1(3) . . ? 
C5 C1 Fe1 70.7(3) . . ? 
C1 C2 C3 108.1(5) . . ? 
C1 C2 C2A 125.2(7) . . ? 
C3 C2 C2A 126.7(7) . . ? 
C1 C2 Fe1 69.1(3) . . ? 
C3 C2 Fe1 70.8(3) . . ? 
C2A C2 Fe1 127.3(4) . . ? 
C2 C3 C4 107.5(4) . . ? 
C2 C3 C3A 127.3(6) . . ? 
C4 C3 C3A 125.1(6) . . ? 
C2 C3 Fe1 69.7(3) . . ? 
C4 C3 Fe1 70.3(3) . . ? 
C3A C3 Fe1 128.6(3) . . ? 
C5 C4 C3 108.2(4) . . ? 
C5 C4 C4A 125.6(6) . . ? 
C3 C4 C4A 126.2(6) . . ? 
C5 C4 Fe1 69.3(3) . . ? 
C3 C4 Fe1 69.9(2) . . ? 
C4A C4 Fe1 128.6(3) . . ? 
C4 C5 C1 107.5(4) . . ? 
C4 C5 C5A 127.0(7) . . ? 
C1 C5 C5A 125.5(7) . . ? 
C4 C5 Fe1 71.2(3) . . ? 
C1 C5 Fe1 69.2(3) . . ? 
C5A C5 Fe1 126.3(4) . . ? 
C7 C6 C10 107.3(3) . . ? 
C7 C6 C6A 124.9(3) . . ? 
C10 C6 C6A 127.4(3) . . ? 
C7 C6 Fe1 72.0(2) . . ? 
C10 C6 Fe1 69.0(2) . . ? 
C6A C6 Fe1 129.8(3) . . ? 
C6 C7 C8 109.3(3) . . ? 
C6 C7 C7A 125.7(4) . . ? 
C8 C7 C7A 125.0(3) . . ? 
C6 C7 Fe1 68.1(2) . . ? 
C8 C7 Fe1 70.0(2) . . ? 
C7A C7 Fe1 130.1(3) . . ? 
C7 C8 C9 108.7(3) . . ? 
C7 C8 C8A 125.1(3) . . ? 
C9 C8 C8A 126.1(3) . . ? 
C7 C8 Fe1 70.0(2) . . ? 
C9 C8 Fe1 68.1(2) . . ? 
C8A C8 Fe1 129.8(3) . . ? 
C8 C9 C10 107.3(3) . . ? 
C8 C9 C9A 124.6(3) . . ? 
C10 C9 C9A 128.1(3) . . ? 
C8 C9 Fe1 71.4(2) . . ? 
C10 C9 Fe1 69.1(2) . . ? 
C9A C9 Fe1 126.1(3) . . ? 
C11 C10 C9 132.7(3) . . ? 
C11 C10 C6 118.9(3) . . ? 
C9 C10 C6 107.3(3) . . ? 
C11 C10 Fe1 117.8(3) . . ? 
C9 C10 Fe1 69.4(2) . . ? 
C6 C10 Fe1 68.7(2) . . ? 
C12 C11 C10 134.5(4) . . ? 
C11 C12 C13 130.5(4) . . ? 
C11 C12 N1 116.9(4) . . ? 
C13 C12 N1 112.5(3) . . ? 
N2 C13 C12 178.4(4) . . ? 
C05 C01 C02 108.0(4) . . ? 
C05 C01 Fe2 71.1(2) . . ? 
C02 C01 Fe2 69.8(2) . . ? 
C03 C02 C01 108.2(4) . . ? 
C03 C02 C02A 126.9(5) . . ? 
C01 C02 C02A 124.8(5) . . ? 
C03 C02 Fe2 70.7(3) . . ? 
C01 C02 Fe2 69.1(2) . . ? 
C02A C02 Fe2 128.2(3) . . ? 
C02 C03 C04 107.7(4) . . ? 
C02 C03 C03A 126.9(4) . . ? 
C04 C03 C03A 125.2(4) . . ? 
C02 C03 Fe2 69.3(3) . . ? 
C04 C03 Fe2 70.5(2) . . ? 
C03A C03 Fe2 129.5(3) . . ? 
C03 C04 C05 109.2(4) . . ? 
C03 C04 C04A 125.1(4) . . ? 
C05 C04 C04A 125.6(4) . . ? 
C03 C04 Fe2 69.6(2) . . ? 
C05 C04 Fe2 69.9(2) . . ? 
C04A C04 Fe2 128.3(3) . . ? 
C04 C05 C01 106.8(4) . . ? 
C04 C05 C05A 126.9(4) . . ? 
C01 C05 C05A 126.2(4) . . ? 
C04 C05 Fe2 70.0(2) . . ? 
C01 C05 Fe2 68.4(2) . . ? 
C05A C05 Fe2 129.1(3) . . ? 
C07 C06 C010 106.8(3) . . ? 
C07 C06 C06A 124.6(4) . . ? 
C010 C06 C06A 128.5(4) . . ? 
C07 C06 Fe2 70.9(2) . . ? 
C010 C06 Fe2 68.9(2) . . ? 
C06A C06 Fe2 125.4(3) . . ? 
C06 C07 C08 109.5(4) . . ? 
C06 C07 C07A 125.5(4) . . ? 
C08 C07 C07A 124.8(4) . . ? 
C06 C07 Fe2 68.9(2) . . ? 
C08 C07 Fe2 70.0(2) . . ? 
C07A C07 Fe2 131.5(3) . . ? 
C09 C08 C07 108.5(3) . . ? 
C09 C08 C08A 125.6(4) . . ? 
C07 C08 C08A 125.9(4) . . ? 
C09 C08 Fe2 68.1(2) . . ? 
C07 C08 Fe2 69.9(2) . . ? 
C08A C08 Fe2 130.6(3) . . ? 
C08 C09 C010 107.7(3) . . ? 
C08 C09 C09A 125.3(4) . . ? 
C010 C09 C09A 126.6(4) . . ? 
C08 C09 Fe2 71.9(2) . . ? 
C010 C09 Fe2 69.3(2) . . ? 
C09A C09 Fe2 129.3(3) . . ? 
C011 C010 C06 132.4(4) . . ? 
C011 C010 C09 119.5(3) . . ? 
C06 C010 C09 107.3(3) . . ? 
C011 C010 Fe2 119.1(3) . . ? 
C06 C010 Fe2 69.6(2) . . ? 
C09 C010 Fe2 68.5(2) . . ? 
C012 C011 C010 135.0(4) . . ? 
C011 C012 C013 129.9(4) . . ? 
C011 C012 N3 117.2(4) . . ? 
C013 C012 N3 112.8(4) . . ? 
N4 C013 C012 178.7(5) . . ? 

_refine_diff_density_max    0.305 
_refine_diff_density_min   -0.293 
_refine_diff_density_rms    0.054 

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

#_eof  # End of Crystallographic Information File