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

data_global
_journal_coden_Cambridge      182
_journal_volume           ?
_journal_year             ? 
_journal_page_first       ?

loop_
_publ_author_name
'Patrick Holland'
'Rene J. Lachicotte'
'Jeremy M. Smith'
'Javier Vela'

_publ_contact_author_name		'Patrick Holland'
_publ_contact_author_address		
;
Department of Chemistry
University of Rochester
Rochester 
NY 14627
USA
;

_publ_requested_journal	'Chemical Communications'

_publ_section_title
;
Mechanism of alkyl isomerization in three-coordinate iron(II) complexes
;


data_2a 

_database_code_CSD	194485


_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
2,2,6,6-tetramethyl-3,5-bis(2,6-diisopropylphenylimido)heptyl 
tert-butyl iron(II)
; 
_chemical_name_common             holjs47 
_chemical_melting_point           ? 
_chemical_formula_moiety          'C39 H62 Fe N2' 
_chemical_formula_sum 
'C39 H62 Fe N2' 
_chemical_formula_weight          614.76 

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' 
'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                    9.7226(5) 
_cell_length_b                    17.6389(9) 
_cell_length_c                    21.6557(10) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  96.8150(10) 
_cell_angle_gamma                 90.00 
_cell_volume                      3687.6(3) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     8192 
_cell_measurement_theta_min       2.2 
_cell_measurement_theta_max       28.3 

_exptl_crystal_description        Prism 
_exptl_crystal_colour             Red 
_exptl_crystal_size_max           0.28 
_exptl_crystal_size_mid           0.34 
_exptl_crystal_size_min           0.44 
_exptl_crystal_density_meas       na 
_exptl_crystal_density_diffrn     1.107 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1344 
_exptl_absorpt_coefficient_mu     0.436 
_exptl_absorpt_correction_type    'Empirical' 
_exptl_absorpt_correction_T_min   0.832 
_exptl_absorpt_correction_T_max   0.928 
_exptl_absorpt_process_details    SADABS 

_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   'CCD area detector' 
_diffrn_measurement_method        'phi and omega scans' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             22803 
_diffrn_reflns_av_R_equivalents   0.0198 
_diffrn_reflns_av_sigmaI/netI     0.0293 
_diffrn_reflns_limit_h_min        -12 
_diffrn_reflns_limit_h_max        12 
_diffrn_reflns_limit_k_min        -23 
_diffrn_reflns_limit_k_max        22 
_diffrn_reflns_limit_l_min        -23 
_diffrn_reflns_limit_l_max        28 
_diffrn_reflns_theta_min          1.49 
_diffrn_reflns_theta_max          28.28 
_reflns_number_total              8753 
_reflns_number_gt                 7150 
_reflns_threshold_expression      >2sigma(I) 

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

_refine_special_details 
; 
Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and 
goodness of fit S are based on F^2^, conventional R-factors R are based 
on F, with F set to zero for negative F^2^. The threshold expression of 
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is 
not relevant to the choice of reflections for refinement.  R-factors based 
on F^2^ are statistically about twice as large as those based on F, and R- 
factors based on ALL data will be even larger. 
; 

_refine_ls_structure_factor_coef  Fsqd 
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc 
_refine_ls_weighting_details 
'calc w=1/[\s^2^(Fo^2^)+(0.0848P)^2^+5.1034P] 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_extinction_coef        ? 
_refine_ls_number_reflns          8753 
_refine_ls_number_parameters      379 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0975 
_refine_ls_R_factor_gt            0.0777 
_refine_ls_wR_factor_ref          0.1984 
_refine_ls_wR_factor_gt           0.1879 
_refine_ls_goodness_of_fit_ref    1.128 
_refine_ls_restrained_S_all       1.128 
_refine_ls_shift/su_max           0.071 
_refine_ls_shift/su_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_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 
Fe1 Fe 0.56954(5) 0.24853(2) 0.859773(19) 0.02941(14) Uani 1 1 d . . . 
N11 N 0.7044(2) 0.24181(13) 0.93793(10) 0.0237(5) Uani 1 1 d . . . 
N21 N 0.5796(2) 0.13658(13) 0.84289(10) 0.0241(5) Uani 1 1 d . . . 
C11 C 0.8759(3) 0.17475(17) 1.02068(13) 0.0285(6) Uani 1 1 d . . . 
C21 C 0.7676(3) 0.17941(16) 0.96099(12) 0.0233(5) Uani 1 1 d . . . 
C31 C 0.7421(3) 0.10897(16) 0.93165(13) 0.0273(6) Uani 1 1 d . . . 
H31A H 0.7925 0.0694 0.9517 0.033 Uiso 1 1 calc R . . 
C41 C 0.6557(3) 0.08599(16) 0.87791(12) 0.0239(5) Uani 1 1 d . . . 
C51 C 0.6624(4) -0.00160(17) 0.86637(14) 0.0331(7) Uani 1 1 d . . . 
C61 C 0.9093(4) 0.24860(19) 1.05686(15) 0.0413(8) Uani 1 1 d . . . 
H61A H 0.8262 0.2685 1.0706 0.062 Uiso 1 1 calc R . . 
H61B H 0.9466 0.2849 1.0303 0.062 Uiso 1 1 calc R . . 
H61C H 0.9759 0.2386 1.0923 0.062 Uiso 1 1 calc R . . 
C71 C 0.8234(4) 0.1183(2) 1.06651(15) 0.0427(8) Uani 1 1 d . . . 
H71A H 0.7374 0.1362 1.0788 0.064 Uiso 1 1 calc R . . 
H71B H 0.8906 0.1138 1.1026 0.064 Uiso 1 1 calc R . . 
H71C H 0.8094 0.0697 1.0469 0.064 Uiso 1 1 calc R . . 
C81 C 1.0139(3) 0.1462(2) 1.00078(17) 0.0416(8) Uani 1 1 d . . . 
H81A H 1.0820 0.1429 1.0366 0.062 Uiso 1 1 calc R . . 
H81B H 1.0453 0.1810 0.9713 0.062 Uiso 1 1 calc R . . 
H81C H 1.0005 0.0971 0.9820 0.062 Uiso 1 1 calc R . . 
C91 C 0.6261(4) -0.04384(19) 0.92549(16) 0.0449(9) Uani 1 1 d . . . 
H91A H 0.6294 -0.0976 0.9188 0.067 Uiso 1 1 calc R . . 
H91B H 0.5348 -0.0297 0.9337 0.067 Uiso 1 1 calc R . . 
H91C H 0.6919 -0.0303 0.9604 0.067 Uiso 1 1 calc R . . 
C101 C 0.8109(4) -0.0225(2) 0.85567(18) 0.0483(9) Uani 1 1 d . . . 
H10A H 0.8167 -0.0760 0.8486 0.072 Uiso 1 1 calc R . . 
H10B H 0.8734 -0.0088 0.8916 0.072 Uiso 1 1 calc R . . 
H10C H 0.8357 0.0044 0.8200 0.072 Uiso 1 1 calc R . . 
C111 C 0.5647(4) -0.03448(18) 0.81166(16) 0.0433(9) Uani 1 1 d . . . 
H11A H 0.5779 -0.0883 0.8097 0.065 Uiso 1 1 calc R . . 
H11B H 0.5850 -0.0117 0.7735 0.065 Uiso 1 1 calc R . . 
H11C H 0.4704 -0.0239 0.8177 0.065 Uiso 1 1 calc R . . 
C12 C 0.7085(3) 0.31563(15) 0.96621(12) 0.0228(5) Uani 1 1 d . . . 
C22 C 0.6098(3) 0.33375(17) 1.00654(13) 0.0271(6) Uani 1 1 d . . . 
C32 C 0.6011(3) 0.40872(18) 1.02579(15) 0.0332(7) Uani 1 1 d . . . 
H32A H 0.5355 0.4219 1.0519 0.040 Uiso 1 1 calc R . . 
C42 C 0.6876(3) 0.46383(18) 1.00704(15) 0.0361(7) Uani 1 1 d . . . 
H42A H 0.6784 0.5138 1.0196 0.043 Uiso 1 1 calc R . . 
C52 C 0.7879(3) 0.44487(17) 0.96955(15) 0.0337(7) Uani 1 1 d . . . 
H52A H 0.8475 0.4822 0.9581 0.040 Uiso 1 1 calc R . . 
C62 C 0.8012(3) 0.37075(16) 0.94862(13) 0.0261(6) Uani 1 1 d . . . 
C72 C 0.5168(3) 0.27302(19) 1.02986(15) 0.0339(7) Uani 1 1 d . . . 
H72A H 0.5497 0.2235 1.0172 0.041 Uiso 1 1 calc R . . 
C82 C 0.5241(5) 0.2734(3) 1.10090(18) 0.0593(11) Uani 1 1 d . . . 
H82A H 0.4644 0.2347 1.1139 0.089 Uiso 1 1 calc R . . 
H82B H 0.4947 0.3220 1.1145 0.089 Uiso 1 1 calc R . . 
H82C H 0.6176 0.2639 1.1188 0.089 Uiso 1 1 calc R . . 
C92 C 0.3672(4) 0.2823(3) 1.0009(3) 0.0703(14) Uani 1 1 d . . . 
H92A H 0.3632 0.2813 0.9564 0.105 Uiso 1 1 calc R . . 
H92B H 0.3317 0.3298 1.0138 0.105 Uiso 1 1 calc R . . 
H92C H 0.3123 0.2416 1.0144 0.105 Uiso 1 1 calc R . . 
C102 C 0.9160(3) 0.34939(18) 0.90977(15) 0.0327(7) Uani 1 1 d . . . 
H10D H 0.9317 0.2947 0.9143 0.039 Uiso 1 1 calc R . . 
C112 C 1.0531(4) 0.3898(3) 0.9327(2) 0.0631(12) Uani 1 1 d . . . 
H11D H 1.1231 0.3748 0.9074 0.095 Uiso 1 1 calc R . . 
H11E H 1.0817 0.3760 0.9752 0.095 Uiso 1 1 calc R . . 
H11F H 1.0399 0.4437 0.9299 0.095 Uiso 1 1 calc R . . 
C122 C 0.8768(4) 0.3659(3) 0.84110(18) 0.0597(11) Uani 1 1 d . . . 
H12A H 0.7916 0.3405 0.8268 0.090 Uiso 1 1 calc R . . 
H12B H 0.9488 0.3481 0.8180 0.090 Uiso 1 1 calc R . . 
H12C H 0.8653 0.4196 0.8351 0.090 Uiso 1 1 calc R . . 
C13 C 0.5021(3) 0.12125(16) 0.78381(13) 0.0261(6) Uani 1 1 d . . . 
C23 C 0.3565(3) 0.11628(18) 0.77904(14) 0.0325(7) Uani 1 1 d . . . 
C33 C 0.2850(4) 0.1015(2) 0.72045(17) 0.0456(9) Uani 1 1 d . . . 
H33A H 0.1892 0.0957 0.7165 0.055 Uiso 1 1 calc R . . 
C43 C 0.3526(4) 0.0952(2) 0.66871(16) 0.0502(10) Uani 1 1 d . . . 
H43A H 0.3028 0.0843 0.6304 0.060 Uiso 1 1 calc R . . 
C53 C 0.4940(4) 0.1051(2) 0.67318(15) 0.0410(8) Uani 1 1 d . . . 
H53A H 0.5384 0.1025 0.6375 0.049 Uiso 1 1 calc R . . 
C63 C 0.5714(3) 0.11882(17) 0.73036(13) 0.0294(6) Uani 1 1 d . . . 
C73 C 0.2777(4) 0.1286(2) 0.83533(17) 0.0431(8) Uani 1 1 d . . . 
H73A H 0.3229 0.1709 0.8590 0.052 Uiso 1 1 calc R . . 
C83 C 0.2839(6) 0.0615(3) 0.8788(2) 0.0757(15) Uani 1 1 d . . . 
H83A H 0.3787 0.0466 0.8896 0.114 Uiso 1 1 calc R . . 
H83B H 0.2327 0.0200 0.8587 0.114 Uiso 1 1 calc R . . 
H83C H 0.2444 0.0752 0.9159 0.114 Uiso 1 1 calc R . . 
C93 C 0.1250(5) 0.1516(3) 0.8175(2) 0.0758(15) Uani 1 1 d . . . 
H93A H 0.1205 0.1940 0.7895 0.114 Uiso 1 1 calc R . . 
H93B H 0.0849 0.1656 0.8543 0.114 Uiso 1 1 calc R . . 
H93C H 0.0746 0.1097 0.7977 0.114 Uiso 1 1 calc R . . 
C103 C 0.7272(3) 0.13245(19) 0.73369(15) 0.0351(7) Uani 1 1 d . . . 
H10E H 0.7672 0.1249 0.7769 0.042 Uiso 1 1 calc R . . 
C113 C 0.7564(4) 0.2139(2) 0.7161(2) 0.0529(10) Uani 1 1 d . . . 
H11G H 0.8547 0.2216 0.7187 0.079 Uiso 1 1 calc R . . 
H11H H 0.7181 0.2478 0.7442 0.079 Uiso 1 1 calc R . . 
H11I H 0.7149 0.2235 0.6744 0.079 Uiso 1 1 calc R . . 
C123 C 0.8007(4) 0.0780(2) 0.6932(2) 0.0524(10) Uani 1 1 d . . . 
H12D H 0.8979 0.0893 0.6976 0.079 Uiso 1 1 calc R . . 
H12E H 0.7629 0.0839 0.6504 0.079 Uiso 1 1 calc R . . 
H12F H 0.7872 0.0268 0.7061 0.079 Uiso 1 1 calc R . . 
C14 C 0.4577(4) 0.3369(2) 0.81441(16) 0.0427(8) Uani 1 1 d . . . 
C24 C 0.4652(5) 0.4100(3) 0.8542(2) 0.0671(12) Uani 1 1 d . . . 
H24A H 0.4123 0.4493 0.8318 0.101 Uiso 1 1 calc R . . 
H24B H 0.5600 0.4258 0.8630 0.101 Uiso 1 1 calc R . . 
H24C H 0.4281 0.4001 0.8926 0.101 Uiso 1 1 calc R . . 
C34 C 0.3021(5) 0.3201(3) 0.8007(3) 0.0789(15) Uani 1 1 d . . . 
H34A H 0.2561 0.3627 0.7799 0.118 Uiso 1 1 calc R . . 
H34B H 0.2645 0.3110 0.8391 0.118 Uiso 1 1 calc R . . 
H34C H 0.2885 0.2760 0.7747 0.118 Uiso 1 1 calc R . . 
C44 C 0.5035(6) 0.3580(4) 0.7528(2) 0.0838(17) Uani 1 1 d . . . 
H44A H 0.4472 0.3988 0.7347 0.126 Uiso 1 1 calc R . . 
H44B H 0.4937 0.3149 0.7255 0.126 Uiso 1 1 calc R . . 
H44C H 0.5987 0.3736 0.7588 0.126 Uiso 1 1 calc R . . 

loop_ 
_atom_site_aniso_label 
_atom_site_aniso_U_11 
_atom_site_aniso_U_22 
_atom_site_aniso_U_33 
_atom_site_aniso_U_23 
_atom_site_aniso_U_13 
_atom_site_aniso_U_12 
Fe1 0.0332(2) 0.0273(2) 0.0261(2) 0.00102(17) -0.00326(16) 0.00305(18) 
N11 0.0282(12) 0.0206(11) 0.0213(11) -0.0022(9) -0.0009(9) 0.0010(9) 
N21 0.0279(12) 0.0236(11) 0.0200(11) -0.0003(9) -0.0007(9) -0.0009(9) 
C11 0.0317(15) 0.0281(14) 0.0231(13) -0.0001(11) -0.0072(11) 0.0009(12) 
C21 0.0209(12) 0.0302(14) 0.0186(12) 0.0013(10) 0.0019(10) 0.0016(11) 
C31 0.0341(15) 0.0218(13) 0.0234(13) 0.0015(11) -0.0075(11) 0.0055(11) 
C41 0.0280(14) 0.0237(13) 0.0198(12) 0.0002(10) 0.0019(10) -0.0004(11) 
C51 0.0479(18) 0.0210(14) 0.0285(15) -0.0019(12) -0.0026(13) 0.0022(13) 
C61 0.050(2) 0.0367(17) 0.0310(16) -0.0048(14) -0.0186(14) 0.0010(15) 
C71 0.054(2) 0.0452(19) 0.0257(15) 0.0082(14) -0.0067(14) -0.0048(16) 
C81 0.0324(17) 0.048(2) 0.0410(18) -0.0022(15) -0.0080(14) 0.0073(15) 
C91 0.068(2) 0.0285(16) 0.0357(18) 0.0064(14) -0.0054(16) -0.0018(16) 
C101 0.059(2) 0.0368(19) 0.048(2) -0.0066(16) 0.0019(17) 0.0187(17) 
C111 0.069(2) 0.0213(15) 0.0350(17) -0.0059(13) -0.0110(16) -0.0017(15) 
C12 0.0226(13) 0.0220(13) 0.0224(13) 0.0012(10) -0.0030(10) 0.0017(10) 
C22 0.0251(14) 0.0302(15) 0.0244(13) -0.0030(11) -0.0039(11) 0.0031(11) 
C32 0.0303(15) 0.0364(16) 0.0314(15) -0.0067(13) -0.0024(12) 0.0106(13) 
C42 0.0408(18) 0.0246(15) 0.0399(17) -0.0068(13) -0.0082(14) 0.0074(13) 
C52 0.0336(16) 0.0216(14) 0.0437(18) 0.0017(12) -0.0051(13) -0.0001(12) 
C62 0.0234(13) 0.0264(14) 0.0267(14) 0.0014(11) -0.0038(11) 0.0021(11) 
C72 0.0338(16) 0.0365(16) 0.0325(16) -0.0026(13) 0.0082(13) -0.0027(13) 
C82 0.075(3) 0.067(3) 0.041(2) -0.0013(19) 0.025(2) -0.011(2) 
C92 0.037(2) 0.085(3) 0.085(3) 0.019(3) -0.007(2) -0.020(2) 
C102 0.0300(15) 0.0296(15) 0.0386(17) 0.0037(13) 0.0045(13) 0.0009(12) 
C112 0.0328(19) 0.086(3) 0.071(3) -0.017(2) 0.0090(19) -0.010(2) 
C122 0.050(2) 0.090(3) 0.040(2) 0.002(2) 0.0120(17) 0.009(2) 
C13 0.0344(15) 0.0214(13) 0.0213(13) 0.0024(10) -0.0023(11) -0.0020(11) 
C23 0.0318(15) 0.0343(16) 0.0301(15) 0.0046(12) -0.0021(12) -0.0053(13) 
C33 0.0357(18) 0.054(2) 0.043(2) 0.0046(16) -0.0135(15) -0.0090(16) 
C43 0.055(2) 0.064(2) 0.0264(16) -0.0002(16) -0.0156(15) -0.0069(19) 
C53 0.055(2) 0.046(2) 0.0213(14) 0.0007(13) 0.0005(14) -0.0030(16) 
C63 0.0357(16) 0.0270(14) 0.0250(14) 0.0015(11) 0.0007(12) 0.0007(12) 
C73 0.0327(17) 0.056(2) 0.0408(18) 0.0042(16) 0.0059(14) -0.0044(15) 
C83 0.084(4) 0.081(4) 0.069(3) 0.030(3) 0.036(3) 0.011(3) 
C93 0.045(2) 0.109(4) 0.075(3) 0.013(3) 0.014(2) 0.011(3) 
C103 0.0350(17) 0.0406(18) 0.0305(15) -0.0025(13) 0.0071(13) 0.0002(14) 
C113 0.046(2) 0.043(2) 0.073(3) -0.0063(19) 0.020(2) -0.0066(17) 
C123 0.055(2) 0.047(2) 0.060(2) -0.0122(18) 0.0236(19) 0.0019(18) 
C14 0.047(2) 0.045(2) 0.0350(17) 0.0060(15) -0.0013(15) -0.0016(16) 
C24 0.076(3) 0.057(3) 0.064(3) 0.007(2) -0.007(2) 0.010(2) 
C34 0.063(3) 0.073(3) 0.097(4) 0.016(3) -0.008(3) 0.010(3) 
C44 0.095(4) 0.101(4) 0.055(3) 0.020(3) 0.008(3) 0.039(3) 

_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 N21 2.013(2) . ? 
Fe1 N11 2.017(2) . ? 
Fe1 C14 2.079(4) . ? 
N11 C21 1.329(4) . ? 
N11 C12 1.437(3) . ? 
N21 C41 1.336(4) . ? 
N21 C13 1.432(3) . ? 
C11 C71 1.535(4) . ? 
C11 C61 1.535(4) . ? 
C11 C81 1.542(5) . ? 
C11 C21 1.570(4) . ? 
C21 C31 1.404(4) . ? 
C31 C41 1.412(4) . ? 
C41 C51 1.568(4) . ? 
C51 C101 1.534(5) . ? 
C51 C111 1.541(4) . ? 
C51 C91 1.558(5) . ? 
C12 C62 1.408(4) . ? 
C12 C22 1.409(4) . ? 
C22 C32 1.392(4) . ? 
C22 C72 1.526(4) . ? 
C32 C42 1.377(5) . ? 
C42 C52 1.382(5) . ? 
C52 C62 1.395(4) . ? 
C62 C102 1.523(4) . ? 
C72 C92 1.523(5) . ? 
C72 C82 1.532(5) . ? 
C102 C122 1.519(5) . ? 
C102 C112 1.541(5) . ? 
C13 C63 1.407(4) . ? 
C13 C23 1.409(4) . ? 
C23 C33 1.397(4) . ? 
C23 C73 1.531(5) . ? 
C33 C43 1.369(6) . ? 
C43 C53 1.378(5) . ? 
C53 C63 1.392(4) . ? 
C63 C103 1.527(4) . ? 
C73 C83 1.509(6) . ? 
C73 C93 1.544(6) . ? 
C103 C113 1.521(5) . ? 
C103 C123 1.533(5) . ? 
C14 C44 1.503(6) . ? 
C14 C34 1.535(6) . ? 
C14 C24 1.548(6) . ? 

loop_ 
_geom_angle_atom_site_label_1 
_geom_angle_atom_site_label_2 
_geom_angle_atom_site_label_3 
_geom_angle 
_geom_angle_site_symmetry_1 
_geom_angle_site_symmetry_3 
_geom_angle_publ_flag 
N21 Fe1 N11 93.10(9) . . ? 
N21 Fe1 C14 133.11(12) . . ? 
N11 Fe1 C14 133.78(12) . . ? 
C21 N11 C12 127.0(2) . . ? 
C21 N11 Fe1 126.12(19) . . ? 
C12 N11 Fe1 106.67(16) . . ? 
C41 N21 C13 125.3(2) . . ? 
C41 N21 Fe1 125.98(19) . . ? 
C13 N21 Fe1 108.42(17) . . ? 
C71 C11 C61 106.7(3) . . ? 
C71 C11 C81 109.7(3) . . ? 
C61 C11 C81 106.3(3) . . ? 
C71 C11 C21 108.9(2) . . ? 
C61 C11 C21 117.2(2) . . ? 
C81 C11 C21 107.9(2) . . ? 
N11 C21 C31 120.9(2) . . ? 
N11 C21 C11 126.0(2) . . ? 
C31 C21 C11 113.0(2) . . ? 
C21 C31 C41 133.1(3) . . ? 
N21 C41 C31 120.8(3) . . ? 
N21 C41 C51 126.8(2) . . ? 
C31 C41 C51 112.5(2) . . ? 
C101 C51 C111 107.4(3) . . ? 
C101 C51 C91 108.6(3) . . ? 
C111 C51 C91 105.8(3) . . ? 
C101 C51 C41 108.6(3) . . ? 
C111 C51 C41 117.4(3) . . ? 
C91 C51 C41 108.8(3) . . ? 
C62 C12 C22 121.1(3) . . ? 
C62 C12 N11 119.8(2) . . ? 
C22 C12 N11 118.9(2) . . ? 
C32 C22 C12 118.1(3) . . ? 
C32 C22 C72 120.6(3) . . ? 
C12 C22 C72 121.3(3) . . ? 
C42 C32 C22 121.4(3) . . ? 
C32 C42 C52 120.0(3) . . ? 
C42 C52 C62 121.1(3) . . ? 
C52 C62 C12 118.2(3) . . ? 
C52 C62 C102 120.9(3) . . ? 
C12 C62 C102 120.9(3) . . ? 
C92 C72 C22 111.3(3) . . ? 
C92 C72 C82 109.9(4) . . ? 
C22 C72 C82 111.7(3) . . ? 
C122 C102 C62 112.2(3) . . ? 
C122 C102 C112 109.5(3) . . ? 
C62 C102 C112 111.7(3) . . ? 
C63 C13 C23 120.8(3) . . ? 
C63 C13 N21 119.2(3) . . ? 
C23 C13 N21 119.7(3) . . ? 
C33 C23 C13 117.8(3) . . ? 
C33 C23 C73 120.5(3) . . ? 
C13 C23 C73 121.8(3) . . ? 
C43 C33 C23 121.5(3) . . ? 
C33 C43 C53 120.3(3) . . ? 
C43 C53 C63 120.9(3) . . ? 
C53 C63 C13 118.4(3) . . ? 
C53 C63 C103 119.8(3) . . ? 
C13 C63 C103 121.7(3) . . ? 
C83 C73 C23 113.5(3) . . ? 
C83 C73 C93 109.2(4) . . ? 
C23 C73 C93 113.3(3) . . ? 
C113 C103 C63 110.5(3) . . ? 
C113 C103 C123 109.5(3) . . ? 
C63 C103 C123 113.7(3) . . ? 
C44 C14 C34 105.4(4) . . ? 
C44 C14 C24 106.8(4) . . ? 
C34 C14 C24 104.4(4) . . ? 
C44 C14 Fe1 114.3(3) . . ? 
C34 C14 Fe1 113.3(3) . . ? 
C24 C14 Fe1 111.9(3) . . ? 

_diffrn_measured_fraction_theta_max    0.958 
_diffrn_reflns_theta_full              28.28 
_diffrn_measured_fraction_theta_full   0.958 
_refine_diff_density_max    0.747 
_refine_diff_density_min   -0.626 
_refine_diff_density_rms    0.073 

#===END


data_4b 

_database_code_CSD	194486


_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
2,4-bis(2,6-diisopropylphenylimido)pent-3-yl isobutyl iron(II) 
; 
_chemical_name_common             holjv01 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
'C33 H50 Fe N2' 
_chemical_formula_weight          530.60 

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' 
'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)/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                    20.8440(14) 
_cell_length_b                    8.6523(6) 
_cell_length_c                    17.9567(11) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  91.9790(10) 
_cell_angle_gamma                 90.00 
_cell_volume                      3236.5(4) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     193(2) 
_cell_measurement_reflns_used     4300 
_cell_measurement_theta_min       2.8 
_cell_measurement_theta_max       27.2 

_exptl_crystal_description        block 
_exptl_crystal_colour             yellow 
_exptl_crystal_size_max           0.3 
_exptl_crystal_size_mid           0.3 
_exptl_crystal_size_min           0.5 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.089 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1152 
_exptl_absorpt_coefficient_mu     0.487 
_exptl_absorpt_correction_type    empirical 
_exptl_absorpt_correction_T_min   0.91 
_exptl_absorpt_correction_T_max   0.99 
_exptl_absorpt_process_details    'SADABS' 

_exptl_special_details 
; 
; 

_diffrn_ambient_temperature       193(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   'CCD area detector' 
_diffrn_measurement_method        'phi and omega scans' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             19911 
_diffrn_reflns_av_R_equivalents   0.0285 
_diffrn_reflns_av_sigmaI/netI     0.0474 
_diffrn_reflns_limit_h_min        -27 
_diffrn_reflns_limit_h_max        21 
_diffrn_reflns_limit_k_min        -11 
_diffrn_reflns_limit_k_max        11 
_diffrn_reflns_limit_l_min        -21 
_diffrn_reflns_limit_l_max        23 
_diffrn_reflns_theta_min          1.96 
_diffrn_reflns_theta_max          28.30 
_reflns_number_total              7792 
_reflns_number_gt                 5029 
_reflns_threshold_expression      >2sigma(I) 

_computing_data_collection        'Bruker SMART' 
_computing_cell_refinement        'Bruker SMART' 
_computing_data_reduction         'Bruker SHELXTL' 
_computing_structure_solution     'Bruker SHELXTL' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     'Bruker SHELXTL' 
_computing_publication_material   'Bruker SHELXTL' 

_refine_special_details 
; 
Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and 
goodness of fit S are based on F^2^, conventional R-factors R are based 
on F, with F set to zero for negative F^2^. The threshold expression of 
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is 
not relevant to the choice of reflections for refinement.  R-factors based 
on F^2^ are statistically about twice as large as those based on F, and R- 
factors based on ALL data will be even larger. 

Two isobutyl conformations were refined to a ratio of approximately 
1:1. In the final stages of refinement, the ratio was fixed at 1:1, and 
thermal parameters of nearby atoms were forced to be equal. 

; 

_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^)+(0.0776P)^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_extinction_coef        ? 
_refine_ls_number_reflns          7792 
_refine_ls_number_parameters      328 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0947 
_refine_ls_R_factor_gt            0.0545 
_refine_ls_wR_factor_ref          0.1470 
_refine_ls_wR_factor_gt           0.1335 
_refine_ls_goodness_of_fit_ref    1.041 
_refine_ls_restrained_S_all       1.041 
_refine_ls_shift/su_max           0.003 
_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 
Fe Fe 0.755791(15) 0.41265(4) 0.383398(19) 0.04684(14) Uani 1 1 d . . . 
N1 N 0.68354(8) 0.3280(2) 0.32130(9) 0.0370(4) Uani 1 1 d . A . 
N2 N 0.82094(8) 0.30129(19) 0.32596(10) 0.0364(4) Uani 1 1 d . A . 
C11 C 0.62861(11) 0.1843(3) 0.21976(13) 0.0519(6) Uani 1 1 d . A . 
H11A H 0.6000 0.1308 0.2534 0.078 Uiso 1 1 calc R . . 
H11B H 0.6401 0.1143 0.1794 0.078 Uiso 1 1 calc R . . 
H11C H 0.6067 0.2754 0.1986 0.078 Uiso 1 1 calc R . . 
C12 C 0.62095(9) 0.3791(2) 0.34306(11) 0.0366(5) Uani 1 1 d . . . 
C13 C 0.88558(10) 0.3296(3) 0.35298(12) 0.0404(5) Uani 1 1 d . . . 
C21 C 0.68874(10) 0.2343(2) 0.26265(12) 0.0391(5) Uani 1 1 d . . . 
C22 C 0.59734(10) 0.5207(3) 0.31511(12) 0.0428(5) Uani 1 1 d . A . 
C23 C 0.92209(11) 0.4452(3) 0.31948(14) 0.0475(6) Uani 1 1 d . A . 
C31 C 0.74751(10) 0.1790(3) 0.23853(12) 0.0398(5) Uani 1 1 d . A . 
H31 H 0.7451 0.1119 0.1966 0.048 Uiso 1 1 calc R . . 
C32 C 0.53959(11) 0.5748(3) 0.34170(14) 0.0504(6) Uani 1 1 d . . . 
H32 H 0.5224 0.6695 0.3231 0.060 Uiso 1 1 calc R A . 
C33 C 0.98256(12) 0.4788(3) 0.35191(16) 0.0620(7) Uani 1 1 d . . . 
H33 H 1.0084 0.5557 0.3300 0.074 Uiso 1 1 calc R A . 
C41 C 0.80939(10) 0.2087(2) 0.26759(12) 0.0370(5) Uani 1 1 d . . . 
C42 C 0.50682(11) 0.4942(3) 0.39434(14) 0.0533(6) Uani 1 1 d . A . 
H42 H 0.4680 0.5344 0.4125 0.064 Uiso 1 1 calc R . . 
C43 C 1.00524(13) 0.4038(4) 0.41423(18) 0.0706(9) Uani 1 1 d . A . 
H43 H 1.0462 0.4295 0.4355 0.085 Uiso 1 1 calc R . . 
C51 C 0.86462(11) 0.1302(3) 0.23078(14) 0.0480(6) Uani 1 1 d . A . 
H51A H 0.8926 0.2085 0.2094 0.072 Uiso 1 1 calc R . . 
H51B H 0.8480 0.0619 0.1911 0.072 Uiso 1 1 calc R . . 
H51C H 0.8892 0.0693 0.2679 0.072 Uiso 1 1 calc R . . 
C52 C 0.53037(11) 0.3553(3) 0.42065(13) 0.0493(6) Uani 1 1 d . . . 
H52 H 0.5071 0.2996 0.4565 0.059 Uiso 1 1 calc R A . 
C53 C 0.96920(14) 0.2922(4) 0.44604(15) 0.0664(8) Uani 1 1 d . . . 
H53 H 0.9859 0.2400 0.4890 0.080 Uiso 1 1 calc R A . 
C62 C 0.58799(10) 0.2946(3) 0.39552(12) 0.0418(5) Uani 1 1 d . A . 
C63 C 0.90814(12) 0.2523(3) 0.41700(14) 0.0542(6) Uani 1 1 d . A . 
C72 C 0.63355(12) 0.6133(3) 0.25805(15) 0.0561(7) Uani 1 1 d . . . 
H72 H 0.6664 0.5431 0.2368 0.067 Uiso 1 1 calc R A . 
C73 C 0.89705(13) 0.5350(3) 0.25264(15) 0.0592(7) Uani 1 1 d . . . 
H73 H 0.8602 0.4757 0.2299 0.071 Uiso 1 1 calc R A . 
C82 C 0.59011(19) 0.6678(6) 0.1940(2) 0.1357(19) Uani 1 1 d . A . 
H82A H 0.5677 0.5789 0.1715 0.204 Uiso 1 1 calc R . . 
H82B H 0.6159 0.7185 0.1565 0.204 Uiso 1 1 calc R . . 
H82C H 0.5586 0.7412 0.2126 0.204 Uiso 1 1 calc R . . 
C83 C 0.8715(2) 0.6921(4) 0.2763(2) 0.1031(13) Uani 1 1 d . A . 
H83A H 0.8363 0.6773 0.3104 0.155 Uiso 1 1 calc R . . 
H83B H 0.8557 0.7490 0.2321 0.155 Uiso 1 1 calc R . . 
H83C H 0.9060 0.7510 0.3015 0.155 Uiso 1 1 calc R . . 
C92 C 0.6692(2) 0.7487(4) 0.2940(2) 0.1004(12) Uani 1 1 d . A . 
H92A H 0.6383 0.8189 0.3163 0.151 Uiso 1 1 calc R . . 
H92B H 0.6929 0.8042 0.2561 0.151 Uiso 1 1 calc R . . 
H92C H 0.6994 0.7104 0.3328 0.151 Uiso 1 1 calc R . . 
C93 C 0.94713(17) 0.5543(5) 0.19269(19) 0.0968(12) Uani 1 1 d . A . 
H93A H 0.9829 0.6172 0.2125 0.145 Uiso 1 1 calc R . . 
H93B H 0.9273 0.6056 0.1490 0.145 Uiso 1 1 calc R . . 
H93C H 0.9631 0.4525 0.1783 0.145 Uiso 1 1 calc R . . 
C102 C 0.61312(13) 0.1421(3) 0.42690(14) 0.0552(6) Uani 1 1 d . . . 
H102 H 0.6512 0.1118 0.3978 0.066 Uiso 1 1 calc R A . 
C103 C 0.86939(16) 0.1278(4) 0.45365(17) 0.0789(9) Uani 1 1 d . . . 
H103 H 0.8269 0.1212 0.4262 0.095 Uiso 1 1 calc R A . 
C112 C 0.6353(2) 0.1581(4) 0.50790(19) 0.1104(14) Uani 1 1 d . A . 
H11D H 0.6692 0.2364 0.5122 0.166 Uiso 1 1 calc R . . 
H11E H 0.6520 0.0587 0.5262 0.166 Uiso 1 1 calc R . . 
H11F H 0.5990 0.1897 0.5377 0.166 Uiso 1 1 calc R . . 
C113 C 0.8567(3) 0.1628(6) 0.5346(2) 0.157(2) Uani 1 1 d . A . 
H11G H 0.8974 0.1649 0.5635 0.236 Uiso 1 1 calc R . . 
H11H H 0.8288 0.0826 0.5545 0.236 Uiso 1 1 calc R . . 
H11I H 0.8355 0.2636 0.5381 0.236 Uiso 1 1 calc R . . 
C122 C 0.56291(15) 0.0129(3) 0.4178(2) 0.0806(9) Uani 1 1 d . A . 
H12A H 0.5250 0.0395 0.4458 0.121 Uiso 1 1 calc R . . 
H12B H 0.5811 -0.0844 0.4367 0.121 Uiso 1 1 calc R . . 
H12C H 0.5506 0.0012 0.3649 0.121 Uiso 1 1 calc R . . 
C123 C 0.9006(2) -0.0297(4) 0.4500(2) 0.1242(16) Uani 1 1 d . A . 
H12D H 0.9129 -0.0506 0.3988 0.186 Uiso 1 1 calc R . . 
H12E H 0.8703 -0.1088 0.4657 0.186 Uiso 1 1 calc R . . 
H12F H 0.9389 -0.0317 0.4832 0.186 Uiso 1 1 calc R . . 
C14A C 0.7738(2) 0.5245(7) 0.4839(3) 0.0540(10) Uiso 0.530(4) 1 d P A 1 
H14A H 0.7695 0.4458 0.5234 0.065 Uiso 0.530(4) 1 calc PR A 1 
H14B H 0.8195 0.5555 0.4847 0.065 Uiso 0.530(4) 1 calc PR A 1 
C24A C 0.7358(2) 0.6661(7) 0.5082(3) 0.0559(10) Uiso 0.530(4) 1 d P A 1 
H24A H 0.7422 0.7447 0.4683 0.067 Uiso 0.530(4) 1 calc PR A 1 
C34A C 0.6661(4) 0.6431(8) 0.5089(4) 0.0619(10) Uiso 0.530(4) 1 d P A 1 
H34A H 0.6514 0.5917 0.4628 0.093 Uiso 0.530(4) 1 calc PR A 1 
H34B H 0.6447 0.7436 0.5128 0.093 Uiso 0.530(4) 1 calc PR A 1 
H34C H 0.6555 0.5788 0.5517 0.093 Uiso 0.530(4) 1 calc PR A 1 
C44A C 0.7603(3) 0.7421(7) 0.5789(3) 0.0608(11) Uiso 0.530(4) 1 d P A 1 
H44A H 0.8070 0.7541 0.5775 0.091 Uiso 0.530(4) 1 calc PR A 1 
H44B H 0.7496 0.6779 0.6217 0.091 Uiso 0.530(4) 1 calc PR A 1 
H44C H 0.7403 0.8440 0.5836 0.091 Uiso 0.530(4) 1 calc PR A 1 
C14B C 0.7778(3) 0.5802(8) 0.4583(3) 0.0540(10) Uiso 0.470(4) 1 d P A 2 
H14C H 0.8242 0.5724 0.4715 0.065 Uiso 0.470(4) 1 calc PR A 2 
H14D H 0.7708 0.6813 0.4334 0.065 Uiso 0.470(4) 1 calc PR A 2 
C24B C 0.7411(3) 0.5811(8) 0.5309(3) 0.0559(10) Uiso 0.470(4) 1 d P A 2 
H24B H 0.7465 0.4752 0.5525 0.067 Uiso 0.470(4) 1 calc PR A 2 
C34B C 0.6691(4) 0.6064(9) 0.5214(5) 0.0619(10) Uiso 0.470(4) 1 d P A 2 
H34D H 0.6498 0.6065 0.5704 0.093 Uiso 0.470(4) 1 calc PR A 2 
H34E H 0.6502 0.5230 0.4909 0.093 Uiso 0.470(4) 1 calc PR A 2 
H34F H 0.6609 0.7059 0.4968 0.093 Uiso 0.470(4) 1 calc PR A 2 
C44B C 0.7733(3) 0.6937(8) 0.5889(4) 0.0608(11) Uiso 0.470(4) 1 d P A 2 
H44D H 0.7489 0.6936 0.6346 0.091 Uiso 0.470(4) 1 calc PR A 2 
H44E H 0.7739 0.7984 0.5681 0.091 Uiso 0.470(4) 1 calc PR A 2 
H44F H 0.8174 0.6599 0.6005 0.091 Uiso 0.470(4) 1 calc PR A 2 

loop_ 
_atom_site_aniso_label 
_atom_site_aniso_U_11 
_atom_site_aniso_U_22 
_atom_site_aniso_U_33 
_atom_site_aniso_U_23 
_atom_site_aniso_U_13 
_atom_site_aniso_U_12 
Fe 0.03394(19) 0.0548(2) 0.0518(2) -0.01729(17) 0.00159(14) 0.00451(15) 
N1 0.0298(9) 0.0453(11) 0.0360(9) -0.0003(8) 0.0027(7) 0.0035(8) 
N2 0.0301(9) 0.0372(9) 0.0422(10) -0.0006(8) 0.0034(7) 0.0004(7) 
C11 0.0376(12) 0.0737(17) 0.0441(13) -0.0093(13) -0.0005(10) -0.0039(12) 
C12 0.0293(10) 0.0472(13) 0.0336(11) -0.0024(9) 0.0030(8) 0.0019(9) 
C13 0.0311(11) 0.0477(13) 0.0426(12) -0.0075(11) 0.0033(9) 0.0074(10) 
C21 0.0373(12) 0.0440(12) 0.0361(11) 0.0024(10) 0.0027(9) -0.0032(10) 
C22 0.0363(12) 0.0511(13) 0.0410(12) 0.0036(11) 0.0022(9) 0.0031(10) 
C23 0.0372(12) 0.0500(14) 0.0555(15) -0.0112(12) 0.0048(11) -0.0038(10) 
C31 0.0407(12) 0.0422(12) 0.0367(11) -0.0072(10) 0.0059(9) -0.0016(10) 
C32 0.0400(13) 0.0538(15) 0.0572(15) -0.0007(12) -0.0010(11) 0.0098(11) 
C33 0.0444(14) 0.0691(18) 0.0728(19) -0.0180(15) 0.0054(13) -0.0103(13) 
C41 0.0362(11) 0.0353(11) 0.0402(12) 0.0022(10) 0.0090(9) 0.0014(9) 
C42 0.0325(12) 0.0660(17) 0.0617(16) -0.0123(14) 0.0068(11) 0.0053(12) 
C43 0.0415(15) 0.090(2) 0.079(2) -0.0351(18) -0.0124(14) 0.0066(15) 
C51 0.0403(13) 0.0489(13) 0.0556(15) -0.0100(11) 0.0111(11) 0.0054(10) 
C52 0.0415(13) 0.0623(15) 0.0448(13) -0.0054(12) 0.0127(10) -0.0078(12) 
C53 0.0564(17) 0.090(2) 0.0523(16) -0.0105(15) -0.0123(13) 0.0191(16) 
C62 0.0379(12) 0.0470(13) 0.0408(12) -0.0036(10) 0.0058(10) -0.0021(10) 
C63 0.0452(14) 0.0699(17) 0.0475(14) -0.0024(13) 0.0002(11) 0.0077(12) 
C72 0.0518(15) 0.0594(16) 0.0576(16) 0.0181(13) 0.0075(12) 0.0080(12) 
C73 0.0607(17) 0.0505(14) 0.0664(17) 0.0028(13) 0.0010(13) -0.0159(13) 
C82 0.096(3) 0.210(5) 0.101(3) 0.100(3) -0.010(2) -0.001(3) 
C83 0.141(4) 0.063(2) 0.104(3) 0.011(2) -0.015(2) 0.022(2) 
C92 0.122(3) 0.081(2) 0.100(3) 0.004(2) 0.039(2) -0.035(2) 
C93 0.086(2) 0.126(3) 0.079(2) 0.019(2) 0.0121(18) -0.042(2) 
C102 0.0604(16) 0.0520(14) 0.0541(15) 0.0090(12) 0.0142(12) 0.0016(13) 
C103 0.071(2) 0.106(3) 0.0601(18) 0.0324(18) -0.0025(15) 0.0070(18) 
C112 0.176(4) 0.077(2) 0.075(2) 0.016(2) -0.036(3) 0.024(3) 
C113 0.247(6) 0.111(3) 0.120(4) 0.032(3) 0.104(4) 0.039(4) 
C122 0.080(2) 0.0568(17) 0.107(3) 0.0110(18) 0.0321(19) -0.0032(16) 
C123 0.179(5) 0.081(2) 0.117(3) -0.019(2) 0.055(3) -0.028(3) 

_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 
Fe N1 1.9830(16) . ? 
Fe N2 1.9832(17) . ? 
Fe C14B 2.019(6) . ? 
Fe C14A 2.070(5) . ? 
N1 C21 1.336(3) . ? 
N1 C12 1.444(2) . ? 
N2 C41 1.335(3) . ? 
N2 C13 1.437(3) . ? 
C11 C21 1.512(3) . ? 
C12 C62 1.392(3) . ? 
C12 C22 1.406(3) . ? 
C13 C63 1.397(3) . ? 
C13 C23 1.405(3) . ? 
C21 C31 1.398(3) . ? 
C22 C32 1.391(3) . ? 
C22 C72 1.522(3) . ? 
C23 C33 1.401(3) . ? 
C23 C73 1.508(4) . ? 
C31 C41 1.398(3) . ? 
C32 C42 1.375(3) . ? 
C33 C43 1.364(4) . ? 
C41 C51 1.508(3) . ? 
C42 C52 1.376(4) . ? 
C43 C53 1.361(4) . ? 
C52 C62 1.400(3) . ? 
C53 C63 1.402(4) . ? 
C62 C102 1.521(3) . ? 
C63 C103 1.511(4) . ? 
C72 C82 1.514(4) . ? 
C72 C92 1.520(4) . ? 
C73 C83 1.525(4) . ? 
C73 C93 1.534(4) . ? 
C102 C112 1.517(4) . ? 
C102 C122 1.536(4) . ? 
C103 C123 1.513(5) . ? 
C103 C113 1.517(5) . ? 
C14A C24A 1.531(8) . ? 
C24A C34A 1.467(9) . ? 
C24A C44A 1.504(7) . ? 
C14B C24B 1.535(9) . ? 
C24B C34B 1.521(10) . ? 
C24B C44B 1.561(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 
N1 Fe N2 92.77(7) . . ? 
N1 Fe C14B 142.23(18) . . ? 
N2 Fe C14B 123.43(17) . . ? 
N1 Fe C14A 140.72(16) . . ? 
N2 Fe C14A 125.00(15) . . ? 
C14B Fe C14A 18.92(19) . . ? 
C21 N1 C12 119.86(17) . . ? 
C21 N1 Fe 125.91(14) . . ? 
C12 N1 Fe 114.21(13) . . ? 
C41 N2 C13 120.60(17) . . ? 
C41 N2 Fe 126.30(14) . . ? 
C13 N2 Fe 113.10(13) . . ? 
C62 C12 C22 121.6(2) . . ? 
C62 C12 N1 119.58(19) . . ? 
C22 C12 N1 118.61(19) . . ? 
C63 C13 C23 121.4(2) . . ? 
C63 C13 N2 118.7(2) . . ? 
C23 C13 N2 119.49(19) . . ? 
N1 C21 C31 123.22(19) . . ? 
N1 C21 C11 119.13(19) . . ? 
C31 C21 C11 117.65(19) . . ? 
C32 C22 C12 117.8(2) . . ? 
C32 C22 C72 120.6(2) . . ? 
C12 C22 C72 121.6(2) . . ? 
C33 C23 C13 117.6(2) . . ? 
C33 C23 C73 120.4(2) . . ? 
C13 C23 C73 122.0(2) . . ? 
C21 C31 C41 128.92(19) . . ? 
C42 C32 C22 121.4(2) . . ? 
C43 C33 C23 121.6(3) . . ? 
N2 C41 C31 122.84(19) . . ? 
N2 C41 C51 119.64(19) . . ? 
C31 C41 C51 117.51(19) . . ? 
C32 C42 C52 120.0(2) . . ? 
C53 C43 C33 120.1(3) . . ? 
C42 C52 C62 121.1(2) . . ? 
C43 C53 C63 121.7(3) . . ? 
C12 C62 C52 118.0(2) . . ? 
C12 C62 C102 122.3(2) . . ? 
C52 C62 C102 119.6(2) . . ? 
C13 C63 C53 117.6(3) . . ? 
C13 C63 C103 122.0(2) . . ? 
C53 C63 C103 120.4(2) . . ? 
C82 C72 C92 110.7(3) . . ? 
C82 C72 C22 112.2(2) . . ? 
C92 C72 C22 111.5(2) . . ? 
C23 C73 C83 110.6(2) . . ? 
C23 C73 C93 112.9(3) . . ? 
C83 C73 C93 110.5(3) . . ? 
C112 C102 C62 111.4(2) . . ? 
C112 C102 C122 110.7(3) . . ? 
C62 C102 C122 111.5(2) . . ? 
C63 C103 C123 112.7(3) . . ? 
C63 C103 C113 112.9(3) . . ? 
C123 C103 C113 108.1(3) . . ? 
C24A C14A Fe 122.8(4) . . ? 
C34A C24A C44A 111.1(5) . . ? 
C34A C24A C14A 114.6(5) . . ? 
C44A C24A C14A 115.2(4) . . ? 
C24B C14B Fe 117.4(5) . . ? 
C34B C24B C14B 115.1(6) . . ? 
C34B C24B C44B 112.7(6) . . ? 
C14B C24B C44B 110.8(5) . . ? 

loop_ 
_geom_torsion_atom_site_label_1 
_geom_torsion_atom_site_label_2 
_geom_torsion_atom_site_label_3 
_geom_torsion_atom_site_label_4 
_geom_torsion 
_geom_torsion_site_symmetry_1 
_geom_torsion_site_symmetry_2 
_geom_torsion_site_symmetry_3 
_geom_torsion_site_symmetry_4 
_geom_torsion_publ_flag 
N2 Fe N1 C21 -1.69(18) . . . . ? 
C14B Fe N1 C21 162.7(4) . . . . ? 
C14A Fe N1 C21 -166.8(3) . . . . ? 
N2 Fe N1 C12 179.85(14) . . . . ? 
C14B Fe N1 C12 -15.7(4) . . . . ? 
C14A Fe N1 C12 14.8(3) . . . . ? 
N1 Fe N2 C41 0.39(17) . . . . ? 
C14B Fe N2 C41 -168.2(3) . . . . ? 
C14A Fe N2 C41 168.9(3) . . . . ? 
N1 Fe N2 C13 -179.94(14) . . . . ? 
C14B Fe N2 C13 11.4(3) . . . . ? 
C14A Fe N2 C13 -11.4(3) . . . . ? 
C21 N1 C12 C62 91.9(2) . . . . ? 
Fe N1 C12 C62 -89.6(2) . . . . ? 
C21 N1 C12 C22 -93.4(2) . . . . ? 
Fe N1 C12 C22 85.2(2) . . . . ? 
C41 N2 C13 C63 -102.3(2) . . . . ? 
Fe N2 C13 C63 78.0(2) . . . . ? 
C41 N2 C13 C23 84.4(2) . . . . ? 
Fe N2 C13 C23 -95.3(2) . . . . ? 
C12 N1 C21 C31 -179.48(19) . . . . ? 
Fe N1 C21 C31 2.1(3) . . . . ? 
C12 N1 C21 C11 0.3(3) . . . . ? 
Fe N1 C21 C11 -178.05(16) . . . . ? 
C62 C12 C22 C32 0.2(3) . . . . ? 
N1 C12 C22 C32 -174.45(19) . . . . ? 
C62 C12 C22 C72 179.7(2) . . . . ? 
N1 C12 C22 C72 5.1(3) . . . . ? 
C63 C13 C23 C33 1.0(3) . . . . ? 
N2 C13 C23 C33 174.2(2) . . . . ? 
C63 C13 C23 C73 -176.9(2) . . . . ? 
N2 C13 C23 C73 -3.7(3) . . . . ? 
N1 C21 C31 C41 -0.9(4) . . . . ? 
C11 C21 C31 C41 179.3(2) . . . . ? 
C12 C22 C32 C42 0.8(3) . . . . ? 
C72 C22 C32 C42 -178.7(2) . . . . ? 
C13 C23 C33 C43 -0.7(4) . . . . ? 
C73 C23 C33 C43 177.2(2) . . . . ? 
C13 N2 C41 C31 -179.13(19) . . . . ? 
Fe N2 C41 C31 0.5(3) . . . . ? 
C13 N2 C41 C51 1.4(3) . . . . ? 
Fe N2 C41 C51 -178.96(15) . . . . ? 
C21 C31 C41 N2 -0.5(4) . . . . ? 
C21 C31 C41 C51 179.0(2) . . . . ? 
C22 C32 C42 C52 -1.4(4) . . . . ? 
C23 C33 C43 C53 0.7(4) . . . . ? 
C32 C42 C52 C62 0.9(4) . . . . ? 
C33 C43 C53 C63 -0.8(4) . . . . ? 
C22 C12 C62 C52 -0.6(3) . . . . ? 
N1 C12 C62 C52 173.95(19) . . . . ? 
C22 C12 C62 C102 -179.4(2) . . . . ? 
N1 C12 C62 C102 -4.8(3) . . . . ? 
C42 C52 C62 C12 0.1(3) . . . . ? 
C42 C52 C62 C102 178.9(2) . . . . ? 
C23 C13 C63 C53 -1.1(3) . . . . ? 
N2 C13 C63 C53 -174.4(2) . . . . ? 
C23 C13 C63 C103 180.0(2) . . . . ? 
N2 C13 C63 C103 6.7(4) . . . . ? 
C43 C53 C63 C13 1.1(4) . . . . ? 
C43 C53 C63 C103 180.0(3) . . . . ? 
C32 C22 C72 C82 -47.5(4) . . . . ? 
C12 C22 C72 C82 132.9(3) . . . . ? 
C32 C22 C72 C92 77.3(3) . . . . ? 
C12 C22 C72 C92 -102.2(3) . . . . ? 
C33 C23 C73 C83 -78.5(3) . . . . ? 
C13 C23 C73 C83 99.3(3) . . . . ? 
C33 C23 C73 C93 46.0(3) . . . . ? 
C13 C23 C73 C93 -136.2(3) . . . . ? 
C12 C62 C102 C112 109.6(3) . . . . ? 
C52 C62 C102 C112 -69.2(3) . . . . ? 
C12 C62 C102 C122 -126.2(2) . . . . ? 
C52 C62 C102 C122 55.1(3) . . . . ? 
C13 C63 C103 C123 114.5(3) . . . . ? 
C53 C63 C103 C123 -64.4(4) . . . . ? 
C13 C63 C103 C113 -122.7(3) . . . . ? 
C53 C63 C103 C113 58.5(4) . . . . ? 
N1 Fe C14A C24A -48.2(7) . . . . ? 
N2 Fe C14A C24A 150.1(4) . . . . ? 
C14B Fe C14A C24A 58.3(8) . . . . ? 
Fe C14A C24A C34A 55.6(7) . . . . ? 
Fe C14A C24A C44A -173.6(4) . . . . ? 
N1 Fe C14B C24B 59.5(7) . . . . ? 
N2 Fe C14B C24B -139.2(4) . . . . ? 
C14A Fe C14B C24B -38.1(7) . . . . ? 
Fe C14B C24B C34B -62.7(8) . . . . ? 
Fe C14B C24B C44B 168.0(4) . . . . ? 

_diffrn_measured_fraction_theta_max    0.969 
_diffrn_reflns_theta_full              28.30 
_diffrn_measured_fraction_theta_full   0.969 
_refine_diff_density_max    0.282 
_refine_diff_density_min   -0.279 
_refine_diff_density_rms    0.046 


#===END

data_5b 

_database_code_CSD	194487


_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
'C31 H46 Fe N2' 
_chemical_formula_weight          502.55 

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' 
'N'  'N'   0.0061   0.0033 
'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                    15.7646(12) 
_cell_length_b                    9.3607(7) 
_cell_length_c                    20.6882(16) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  93.9060(10) 
_cell_angle_gamma                 90.00 
_cell_volume                      3045.8(4) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     ? 
_cell_measurement_theta_min       ? 
_cell_measurement_theta_max       ? 

_exptl_crystal_description        Glob 
_exptl_crystal_colour             Yellow 
_exptl_crystal_size_max           0.14 
_exptl_crystal_size_mid           0.18 
_exptl_crystal_size_min           0.22 
_exptl_crystal_density_meas       na 
_exptl_crystal_density_diffrn     1.096 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1088 
_exptl_absorpt_coefficient_mu     0.514 
_exptl_absorpt_correction_type    'Empirical; SADABS' 
_exptl_absorpt_correction_T_min   0.686 
_exptl_absorpt_correction_T_max   0.928 
_exptl_absorpt_process_details    ? 

_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   'CCD area detector' 
_diffrn_measurement_method        'phi and omega scans' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             16927 
_diffrn_reflns_av_R_equivalents   0.0234 
_diffrn_reflns_av_sigmaI/netI     0.0302 
_diffrn_reflns_limit_h_min        -15 
_diffrn_reflns_limit_h_max        20 
_diffrn_reflns_limit_k_min        -12 
_diffrn_reflns_limit_k_max        10 
_diffrn_reflns_limit_l_min        -27 
_diffrn_reflns_limit_l_max        27 
_diffrn_reflns_theta_min          1.57 
_diffrn_reflns_theta_max          28.28 
_reflns_number_total              6832 
_reflns_number_gt                 4823 
_reflns_threshold_expression      >2sigma(I) 

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

_refine_special_details 
; 
Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and 
goodness of fit S are based on F^2^, conventional R-factors R are based 
on F, with F set to zero for negative F^2^. The threshold expression of 
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is 
not relevant to the choice of reflections for refinement.  R-factors based 
on F^2^ are statistically about twice as large as those based on F, and R- 
factors based on ALL data will be even larger. 
; 

_refine_ls_structure_factor_coef  Fsqd 
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc 
_refine_ls_weighting_details 
'calc w=1/[\s^2^(Fo^2^)+(0.0927P)^2^+1.2731P] 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_extinction_coef        ? 
_refine_ls_number_reflns          6832 
_refine_ls_number_parameters      318 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0789 
_refine_ls_R_factor_gt            0.0530 
_refine_ls_wR_factor_ref          0.1679 
_refine_ls_wR_factor_gt           0.1559 
_refine_ls_goodness_of_fit_ref    1.025 
_refine_ls_restrained_S_all       1.025 
_refine_ls_shift/su_max           0.395 
_refine_ls_shift/su_mean          0.006 

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 
Fe1 Fe 0.49917(2) 0.28583(4) 0.251926(15) 0.03533(13) Uani 1 1 d . . . 
N11 N 0.53615(13) 0.1449(2) 0.18804(9) 0.0334(4) Uani 1 1 d . . . 
N21 N 0.48345(13) 0.1383(2) 0.31906(9) 0.0353(4) Uani 1 1 d . . . 
C11 C 0.5791(2) -0.0866(3) 0.14572(13) 0.0527(7) Uani 1 1 d . . . 
H11A H 0.6299 -0.0440 0.1312 0.079 Uiso 1 1 calc R . . 
H11B H 0.5370 -0.0931 0.1101 0.079 Uiso 1 1 calc R . . 
H11C H 0.5918 -0.1805 0.1623 0.079 Uiso 1 1 calc R . . 
C21 C 0.54539(16) 0.0047(3) 0.19864(11) 0.0359(5) Uani 1 1 d . . . 
C31 C 0.52672(17) -0.0620(3) 0.25646(11) 0.0384(6) Uani 1 1 d . . . 
H31A H 0.5347 -0.1604 0.2577 0.046 Uiso 1 1 calc R . . 
C41 C 0.49780(16) -0.0016(3) 0.31246(11) 0.0364(5) Uani 1 1 d . . . 
C51 C 0.4843(2) -0.1011(3) 0.36811(13) 0.0525(7) Uani 1 1 d . . . 
H51A H 0.4297 -0.0829 0.3843 0.079 Uiso 1 1 calc R . . 
H51B H 0.5280 -0.0856 0.4020 0.079 Uiso 1 1 calc R . . 
H51C H 0.4866 -0.1982 0.3534 0.079 Uiso 1 1 calc R . . 
C12 C 0.55088(16) 0.2043(3) 0.12569(11) 0.0354(5) Uani 1 1 d . . . 
C22 C 0.62892(18) 0.2714(3) 0.11637(13) 0.0454(6) Uani 1 1 d . . . 
C32 C 0.6381(2) 0.3384(3) 0.05678(15) 0.0573(8) Uani 1 1 d . . . 
H32A H 0.6896 0.3816 0.0491 0.069 Uiso 1 1 calc R . . 
C42 C 0.5729(2) 0.3420(3) 0.00941(14) 0.0598(8) Uani 1 1 d . . . 
H42A H 0.5801 0.3891 -0.0294 0.072 Uiso 1 1 calc R . . 
C52 C 0.4968(2) 0.2759(3) 0.01931(13) 0.0510(7) Uani 1 1 d . . . 
H52A H 0.4530 0.2792 -0.0131 0.061 Uiso 1 1 calc R . . 
C62 C 0.48416(17) 0.2042(3) 0.07706(11) 0.0386(6) Uani 1 1 d . . . 
C72 C 0.7020(2) 0.2719(4) 0.16831(17) 0.0608(9) Uani 1 1 d . . . 
H72A H 0.6853 0.2113 0.2039 0.073 Uiso 1 1 calc R . . 
C82 C 0.7836(2) 0.2109(5) 0.1447(2) 0.0924(13) Uani 1 1 d . . . 
H82A H 0.7723 0.1190 0.1254 0.139 Uiso 1 1 calc R . . 
H82B H 0.8250 0.2011 0.1806 0.139 Uiso 1 1 calc R . . 
H82C H 0.8051 0.2741 0.1131 0.139 Uiso 1 1 calc R . . 
C92 C 0.7196(2) 0.4220(5) 0.1960(2) 0.0916(14) Uani 1 1 d . . . 
H92A H 0.6698 0.4568 0.2153 0.137 Uiso 1 1 calc R . . 
H92B H 0.7336 0.4852 0.1618 0.137 Uiso 1 1 calc R . . 
H92C H 0.7662 0.4179 0.2283 0.137 Uiso 1 1 calc R . . 
C102 C 0.39936(17) 0.1342(3) 0.08788(13) 0.0445(6) Uani 1 1 d . . . 
H10A H 0.4099 0.0609 0.1213 0.053 Uiso 1 1 calc R . . 
C112 C 0.3366(2) 0.2416(4) 0.11351(18) 0.0679(9) Uani 1 1 d . . . 
H11D H 0.3591 0.2783 0.1545 0.102 Uiso 1 1 calc R . . 
H11E H 0.2833 0.1950 0.1189 0.102 Uiso 1 1 calc R . . 
H11F H 0.3281 0.3188 0.0832 0.102 Uiso 1 1 calc R . . 
C122 C 0.3597(2) 0.0593(4) 0.02707(15) 0.0622(8) Uani 1 1 d . . . 
H12A H 0.3996 -0.0076 0.0115 0.093 Uiso 1 1 calc R . . 
H12B H 0.3454 0.1292 -0.0059 0.093 Uiso 1 1 calc R . . 
H12C H 0.3091 0.0097 0.0376 0.093 Uiso 1 1 calc R . . 
C13 C 0.46124(16) 0.1959(3) 0.38003(11) 0.0369(5) Uani 1 1 d . . . 
C23 C 0.52657(17) 0.2238(3) 0.42851(12) 0.0395(6) Uani 1 1 d . . . 
C33 C 0.5048(2) 0.2916(3) 0.48540(13) 0.0491(7) Uani 1 1 d . . . 
H33A H 0.5469 0.3123 0.5177 0.059 Uiso 1 1 calc R . . 
C43 C 0.4216(2) 0.3281(3) 0.49413(14) 0.0570(8) Uani 1 1 d . . . 
H43A H 0.4081 0.3718 0.5325 0.068 Uiso 1 1 calc R . . 
C53 C 0.3589(2) 0.3005(3) 0.44691(16) 0.0583(8) Uani 1 1 d . . . 
H53A H 0.3032 0.3253 0.4539 0.070 Uiso 1 1 calc R . . 
C63 C 0.37661(18) 0.2360(3) 0.38830(14) 0.0470(7) Uani 1 1 d . . . 
C73 C 0.61809(18) 0.1865(3) 0.41905(13) 0.0450(6) Uani 1 1 d . . . 
H73A H 0.6183 0.1176 0.3834 0.054 Uiso 1 1 calc R . . 
C83 C 0.6634(2) 0.1169(4) 0.47888(16) 0.0679(9) Uani 1 1 d . . . 
H83A H 0.6341 0.0309 0.4893 0.102 Uiso 1 1 calc R . . 
H83B H 0.6636 0.1818 0.5148 0.102 Uiso 1 1 calc R . . 
H83C H 0.7208 0.0943 0.4700 0.102 Uiso 1 1 calc R . . 
C93 C 0.6664(2) 0.3198(4) 0.39874(19) 0.0712(10) Uani 1 1 d . . . 
H93A H 0.6385 0.3593 0.3601 0.107 Uiso 1 1 calc R . . 
H93B H 0.7236 0.2940 0.3906 0.107 Uiso 1 1 calc R . . 
H93C H 0.6673 0.3895 0.4328 0.107 Uiso 1 1 calc R . . 
C103 C 0.3067(2) 0.2073(4) 0.33579(18) 0.0667(9) Uani 1 1 d . . . 
H10B H 0.3347 0.1974 0.2952 0.080 Uiso 1 1 calc R . . 
C113 C 0.2433(3) 0.3293(6) 0.3257(3) 0.133(2) Uani 1 1 d . . . 
H11G H 0.2733 0.4185 0.3258 0.199 Uiso 1 1 calc R . . 
H11H H 0.2053 0.3290 0.3601 0.199 Uiso 1 1 calc R . . 
H11I H 0.2113 0.3172 0.2849 0.199 Uiso 1 1 calc R . . 
C123 C 0.2623(4) 0.0702(6) 0.3459(3) 0.157(3) Uani 1 1 d . . . 
H12D H 0.2229 0.0515 0.3095 0.235 Uiso 1 1 calc R . . 
H12E H 0.2321 0.0762 0.3846 0.235 Uiso 1 1 calc R . . 
H12F H 0.3032 -0.0057 0.3503 0.235 Uiso 1 1 calc R . . 
C14 C 0.4814(2) 0.5008(3) 0.24770(13) 0.0558(8) Uani 1 1 d . . . 
H14A H 0.4291 0.5241 0.2674 0.067 Uiso 1 1 calc R . . 
H14B H 0.5277 0.5471 0.2729 0.067 Uiso 1 1 calc R . . 
C24 C 0.4769(3) 0.5616(4) 0.1778(2) 0.0948(13) Uani 1 1 d . . . 
H24A H 0.4696 0.6633 0.1792 0.142 Uiso 1 1 calc R . . 
H24B H 0.4296 0.5196 0.1530 0.142 Uiso 1 1 calc R . . 
H24C H 0.5285 0.5394 0.1579 0.142 Uiso 1 1 calc R . . 

loop_ 
_atom_site_aniso_label 
_atom_site_aniso_U_11 
_atom_site_aniso_U_22 
_atom_site_aniso_U_33 
_atom_site_aniso_U_23 
_atom_site_aniso_U_13 
_atom_site_aniso_U_12 
Fe1 0.0472(2) 0.0294(2) 0.02974(19) 0.00147(14) 0.00512(14) 0.00063(15) 
N11 0.0371(11) 0.0335(10) 0.0296(9) -0.0003(8) 0.0014(8) -0.0002(9) 
N21 0.0402(12) 0.0357(11) 0.0304(10) 0.0035(8) 0.0052(8) -0.0007(9) 
C11 0.075(2) 0.0407(15) 0.0424(15) -0.0054(12) 0.0077(14) 0.0113(14) 
C21 0.0351(13) 0.0375(13) 0.0349(12) -0.0034(10) -0.0001(10) 0.0007(10) 
C31 0.0493(15) 0.0286(12) 0.0369(13) 0.0013(10) 0.0010(10) 0.0004(11) 
C41 0.0382(13) 0.0355(13) 0.0355(12) 0.0051(10) 0.0024(10) -0.0044(10) 
C51 0.072(2) 0.0399(15) 0.0466(15) 0.0114(12) 0.0139(14) -0.0016(14) 
C12 0.0421(14) 0.0340(12) 0.0309(11) -0.0011(10) 0.0070(10) 0.0004(10) 
C22 0.0450(16) 0.0483(15) 0.0438(14) -0.0002(12) 0.0093(12) -0.0050(12) 
C32 0.068(2) 0.0530(17) 0.0539(17) 0.0065(14) 0.0211(15) -0.0141(15) 
C42 0.089(3) 0.0520(17) 0.0398(15) 0.0126(13) 0.0152(16) -0.0054(17) 
C52 0.073(2) 0.0466(16) 0.0330(13) 0.0041(12) -0.0010(13) 0.0033(14) 
C62 0.0486(15) 0.0357(13) 0.0317(12) -0.0003(10) 0.0033(10) 0.0044(11) 
C72 0.0400(16) 0.081(2) 0.0618(19) 0.0023(17) 0.0052(14) -0.0126(16) 
C82 0.058(2) 0.087(3) 0.131(4) -0.021(3) -0.002(2) 0.010(2) 
C92 0.058(2) 0.113(3) 0.102(3) -0.042(3) -0.006(2) -0.002(2) 
C102 0.0465(16) 0.0456(15) 0.0403(13) -0.0011(12) -0.0045(11) -0.0011(12) 
C112 0.0504(19) 0.083(2) 0.070(2) -0.0154(19) 0.0016(16) 0.0018(17) 
C122 0.062(2) 0.069(2) 0.0547(18) -0.0105(16) -0.0081(15) -0.0114(17) 
C13 0.0423(14) 0.0360(13) 0.0334(12) 0.0075(10) 0.0101(10) 0.0027(11) 
C23 0.0476(15) 0.0385(13) 0.0329(12) 0.0022(10) 0.0060(10) 0.0041(11) 
C33 0.0663(19) 0.0455(16) 0.0359(13) -0.0026(12) 0.0071(13) 0.0056(14) 
C43 0.081(2) 0.0521(17) 0.0399(15) 0.0001(13) 0.0227(15) 0.0173(16) 
C53 0.0558(19) 0.0597(19) 0.0623(19) 0.0074(15) 0.0259(15) 0.0189(15) 
C63 0.0456(16) 0.0486(15) 0.0479(15) 0.0110(12) 0.0120(12) 0.0053(12) 
C73 0.0444(15) 0.0519(16) 0.0380(13) -0.0051(12) -0.0012(11) 0.0035(12) 
C83 0.065(2) 0.082(2) 0.0551(18) -0.0053(17) -0.0087(15) 0.0219(18) 
C93 0.052(2) 0.081(2) 0.082(2) 0.006(2) 0.0094(17) -0.0090(18) 
C103 0.0427(17) 0.087(3) 0.071(2) 0.0007(19) 0.0049(15) 0.0017(17) 
C113 0.112(4) 0.118(4) 0.159(5) 0.008(4) -0.059(4) 0.038(4) 
C123 0.119(5) 0.114(4) 0.225(7) 0.040(5) -0.083(4) -0.044(4) 
C14 0.074(2) 0.0331(14) 0.0603(18) 0.0012(13) 0.0036(16) 0.0041(13) 
C24 0.099(3) 0.064(2) 0.119(4) 0.011(2) -0.010(3) -0.005(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 N11 1.9828(19) . ? 
Fe1 N21 1.9860(19) . ? 
Fe1 C14 2.033(3) . ? 
N11 C21 1.337(3) . ? 
N11 C12 1.438(3) . ? 
N21 C41 1.338(3) . ? 
N21 C13 1.437(3) . ? 
C11 C21 1.513(3) . ? 
C21 C31 1.398(3) . ? 
C31 C41 1.393(3) . ? 
C41 C51 1.507(3) . ? 
C12 C62 1.405(4) . ? 
C12 C22 1.406(4) . ? 
C22 C32 1.400(4) . ? 
C22 C72 1.520(4) . ? 
C32 C42 1.371(5) . ? 
C42 C52 1.378(5) . ? 
C52 C62 1.397(4) . ? 
C62 C102 1.519(4) . ? 
C72 C82 1.519(5) . ? 
C72 C92 1.535(5) . ? 
C102 C112 1.530(4) . ? 
C102 C122 1.536(4) . ? 
C13 C63 1.408(4) . ? 
C13 C23 1.412(4) . ? 
C23 C33 1.401(3) . ? 
C23 C73 1.510(4) . ? 
C33 C43 1.378(4) . ? 
C43 C53 1.366(5) . ? 
C53 C63 1.400(4) . ? 
C63 C103 1.518(5) . ? 
C73 C83 1.532(4) . ? 
C73 C93 1.535(4) . ? 
C103 C123 1.483(6) . ? 
C103 C113 1.522(6) . ? 
C14 C24 1.551(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 
N11 Fe1 N21 93.44(9) . . ? 
N11 Fe1 C14 132.51(10) . . ? 
N21 Fe1 C14 134.03(10) . . ? 
C21 N11 C12 120.3(2) . . ? 
C21 N11 Fe1 125.27(16) . . ? 
C12 N11 Fe1 114.43(15) . . ? 
C41 N21 C13 120.7(2) . . ? 
C41 N21 Fe1 125.40(16) . . ? 
C13 N21 Fe1 113.73(15) . . ? 
N11 C21 C31 123.5(2) . . ? 
N11 C21 C11 118.4(2) . . ? 
C31 C21 C11 118.1(2) . . ? 
C41 C31 C21 129.1(2) . . ? 
N21 C41 C31 123.3(2) . . ? 
N21 C41 C51 119.6(2) . . ? 
C31 C41 C51 117.1(2) . . ? 
C62 C12 C22 121.4(2) . . ? 
C62 C12 N11 118.9(2) . . ? 
C22 C12 N11 119.5(2) . . ? 
C32 C22 C12 117.7(3) . . ? 
C32 C22 C72 120.2(3) . . ? 
C12 C22 C72 122.2(2) . . ? 
C42 C32 C22 121.6(3) . . ? 
C32 C42 C52 120.0(3) . . ? 
C42 C52 C62 121.3(3) . . ? 
C52 C62 C12 118.0(3) . . ? 
C52 C62 C102 120.8(2) . . ? 
C12 C62 C102 121.2(2) . . ? 
C22 C72 C82 112.9(3) . . ? 
C22 C72 C92 112.1(3) . . ? 
C82 C72 C92 109.2(3) . . ? 
C62 C102 C112 111.3(2) . . ? 
C62 C102 C122 112.9(2) . . ? 
C112 C102 C122 110.3(3) . . ? 
C63 C13 C23 121.1(2) . . ? 
C63 C13 N21 119.8(2) . . ? 
C23 C13 N21 118.9(2) . . ? 
C33 C23 C13 118.1(3) . . ? 
C33 C23 C73 120.3(2) . . ? 
C13 C23 C73 121.5(2) . . ? 
C43 C33 C23 120.8(3) . . ? 
C53 C43 C33 120.5(3) . . ? 
C43 C53 C63 121.6(3) . . ? 
C53 C63 C13 117.8(3) . . ? 
C53 C63 C103 121.2(3) . . ? 
C13 C63 C103 120.9(3) . . ? 
C23 C73 C83 113.0(2) . . ? 
C23 C73 C93 110.1(2) . . ? 
C83 C73 C93 110.8(3) . . ? 
C123 C103 C113 110.9(4) . . ? 
C123 C103 C63 112.2(3) . . ? 
C113 C103 C63 113.8(3) . . ? 
C24 C14 Fe1 113.6(2) . . ? 

_diffrn_measured_fraction_theta_max    0.903 
_diffrn_reflns_theta_full              28.28 
_diffrn_measured_fraction_theta_full   0.903 
_refine_diff_density_max    1.050 
_refine_diff_density_min   -0.518 
_refine_diff_density_rms    0.059