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


data_Compound_1

_database_code_CSD	191757


_journal_coden_Cambridge      182


loop_
_publ_author_name
'Vernon Gibson'
'Edward L. Marshall'
'Diana Navarro-Llobet'
'Andrew J. P. White'
'D. Williams'

_publ_contact_author_name     	'Prof Vernon Gibson'  
_publ_contact_author_address 
;
Department of Chemistry
Imperial College
Exhibition Road
London
SW7 2QA
UNITED KINGDOM
;

_publ_contact_author_email       'V.GIBSON@IC.AC.UK'

_publ_requested_journal       'Chemical Communications'


_publ_section_title		
;
A mononuclear three-coordinate iron(II) alkoxide
initiator for the controlled polymerisation of cyclic esters.
;

_audit_creation_method            SHELXL 
_chemical_name_systematic 
; 
? 
; 
_chemical_name_common             ? 
_chemical_formula_moiety          ? 
_chemical_formula_structural      ? 
_chemical_formula_analytical      ? 
_chemical_formula_sum             'C39 H62 Fe N2 O' 
_chemical_formula_weight          630.76 
_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'   0.0181   0.0091 
'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'   0.0311   0.0180 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'O'  'O'   0.0492   0.0322 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'Fe'  'Fe'  -1.1336   3.1974 
'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                    9.7831(7) 
_cell_length_b                    17.927(2) 
_cell_length_c                    21.781(2) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  96.914(6) 
_cell_angle_gamma                 90.00 
_cell_volume                      3792.2(5) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     203(2) 
_cell_measurement_reflns_used     24 
_cell_measurement_theta_min       11.04 
_cell_measurement_theta_max       24.90 

_exptl_crystal_description        plates 
_exptl_crystal_colour             Orange 
_exptl_crystal_size_max           0.37 
_exptl_crystal_size_mid           0.27 
_exptl_crystal_size_min           0.10 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.105 
_exptl_crystal_density_method     ? 
_exptl_crystal_F_000              1376 
_exptl_absorpt_coefficient_mu     3.396 
_exptl_absorpt_correction_type    Empirical
_exptl_absorpt_correction_T_min   0.3091 
_exptl_absorpt_correction_T_max   0.7457 

_exptl_special_details 
; 
? 
; 

_diffrn_ambient_temperature       203(2) 
_diffrn_radiation_wavelength      1.54178 
_diffrn_radiation_type            CuK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device        'Siemens P4' 
_diffrn_measurement_method        '\w scans' 
_diffrn_standards_number          3 
_diffrn_standards_interval_count  97 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             5926 
_diffrn_reflns_av_R_equivalents   0.0418 
_diffrn_reflns_av_sigmaI/netI     0.0842 
_diffrn_reflns_limit_h_min        0 
_diffrn_reflns_limit_h_max        10 
_diffrn_reflns_limit_k_min        -20 
_diffrn_reflns_limit_k_max        0 
_diffrn_reflns_limit_l_min        -24 
_diffrn_reflns_limit_l_max        24 
_diffrn_reflns_theta_min          3.20 
_diffrn_reflns_theta_max          59.99 
_reflns_number_total              5553 
_reflns_number_observed           3501 
_reflns_observed_criterion        >2sigma(I) 

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

_refine_special_details 
; 
Refinement on F^2^ for ALL reflections except for 612 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^)+(0.0629P)^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     ? 
_refine_ls_extinction_method      SHELXL 
_refine_ls_extinction_coef        0.00002(6) 
_refine_ls_extinction_expression 
'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' 
_refine_ls_number_reflns          4941 
_refine_ls_number_parameters      407 
_refine_ls_number_restraints      7 
_refine_ls_R_factor_all           0.1096 
_refine_ls_R_factor_obs           0.0556 
_refine_ls_wR_factor_all          0.1519 
_refine_ls_wR_factor_obs          0.1188 
_refine_ls_goodness_of_fit_all    1.028 
_refine_ls_goodness_of_fit_obs    1.104 
_refine_ls_restrained_S_all       1.101 
_refine_ls_restrained_S_obs       1.105 
_refine_ls_shift/esd_max          0.000 
_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 
Fe Fe 0.42942(7) 0.75413(4) 0.63309(3) 0.0300(2) Uani 1 d . . 
N1 N 0.2973(3) 0.7591(2) 0.55774(13) 0.0287(7) Uani 1 d . . 
C1 C 0.2355(5) 0.8216(2) 0.5349(2) 0.0320(9) Uani 1 d . . 
C2 C 0.2642(5) 0.8903(2) 0.5635(2) 0.0336(10) Uani 1 d . . 
H2A H 0.2162(5) 0.9302(2) 0.5429(2) 0.040 Uiso 1 calc R . 
N3 N 0.4244(4) 0.8627(2) 0.65237(14) 0.0308(8) Uani 1 d . . 
C3 C 0.3506(4) 0.9124(2) 0.6172(2) 0.0322(10) Uani 1 d . . 
C4 C 0.1288(5) 0.8265(2) 0.4760(2) 0.0384(10) Uani 1 d . . 
C5 C 0.0957(5) 0.7537(3) 0.4399(2) 0.0528(12) Uani 1 d . . 
H5A H 0.1794(5) 0.7337(3) 0.4266(2) 0.079 Uiso 1 calc R . 
H5B H 0.0295(5) 0.7638(3) 0.4040(2) 0.079 Uiso 1 calc R . 
H5C H 0.0573(5) 0.7178(3) 0.4664(2) 0.079 Uiso 1 calc R . 
C6 C -0.0065(6) 0.8545(3) 0.4953(2) 0.0557(13) Uani 1 d . . 
H6A H -0.0393(6) 0.8195(3) 0.5242(2) 0.084 Uiso 1 calc R . 
H6B H -0.0741(6) 0.8589(3) 0.4591(2) 0.084 Uiso 1 calc R . 
H6C H 0.0078(6) 0.9029(3) 0.5149(2) 0.084 Uiso 1 calc R . 
C7 C 0.1804(6) 0.8819(3) 0.4303(2) 0.0579(15) Uani 1 d . . 
H7A H 0.2667(6) 0.8642(3) 0.4179(2) 0.087 Uiso 1 calc R . 
H7B H 0.1946(6) 0.9303(3) 0.4499(2) 0.087 Uiso 1 calc R . 
H7C H 0.1127(6) 0.8863(3) 0.3941(2) 0.087 Uiso 1 calc R . 
C8 C 0.3482(5) 0.9986(2) 0.6285(2) 0.0378(10) Uani 1 d . . 
C9 C 0.4428(6) 1.0294(2) 0.6837(2) 0.0530(14) Uani 1 d . . 
H9A H 0.4208(6) 1.0059(2) 0.7214(2) 0.079 Uiso 1 calc R . 
H9B H 0.4298(6) 1.0829(2) 0.6864(2) 0.079 Uiso 1 calc R . 
H9C H 0.5379(6) 1.0189(2) 0.6783(2) 0.079 Uiso 1 calc R . 
C10 C 0.2007(6) 1.0219(3) 0.6381(3) 0.0607(15) Uani 1 d . . 
H10A H 0.1366(6) 1.0035(3) 0.6040(3) 0.091 Uiso 1 calc R . 
H10B H 0.1951(6) 1.0758(3) 0.6398(3) 0.091 Uiso 1 calc R . 
H10C H 0.1775(6) 1.0010(3) 0.6766(3) 0.091 Uiso 1 calc R . 
C11 C 0.3897(7) 1.0385(3) 0.5710(2) 0.0589(15) Uani 1 d . . 
H11A H 0.3324(7) 1.0208(3) 0.5344(2) 0.088 Uiso 1 calc R . 
H11B H 0.4855(7) 1.0279(3) 0.5670(2) 0.088 Uiso 1 calc R . 
H11C H 0.3774(7) 1.0918(3) 0.5752(2) 0.088 Uiso 1 calc R . 
C12 C 0.2913(4) 0.6860(2) 0.5306(2) 0.0301(9) Uani 1 d . . 
C13 C 0.3904(5) 0.6660(2) 0.4916(2) 0.0367(10) Uani 1 d . . 
C14 C 0.3982(5) 0.5930(3) 0.4733(2) 0.0451(11) Uani 1 d . . 
H14A H 0.4642(5) 0.5793(3) 0.4473(2) 0.054 Uiso 1 calc R . 
C15 C 0.3115(5) 0.5395(2) 0.4920(2) 0.0467(12) Uani 1 d . . 
H15A H 0.3194(5) 0.4896(2) 0.4795(2) 0.056 Uiso 1 calc R . 
C16 C 0.2122(5) 0.5594(2) 0.5294(2) 0.0438(11) Uani 1 d . . 
H16A H 0.1522(5) 0.5227(2) 0.5415(2) 0.053 Uiso 1 calc R . 
C17 C 0.1997(5) 0.6327(2) 0.5494(2) 0.0353(10) Uani 1 d . . 
C18 C 0.4871(5) 0.7247(3) 0.4694(2) 0.0439(11) Uani 1 d . . 
H18A H 0.4555(5) 0.7744(3) 0.4814(2) 0.053 Uiso 1 calc R . 
C19 C 0.6342(6) 0.7136(4) 0.5001(3) 0.077(2) Uani 1 d . . 
H19A H 0.6353(6) 0.7142(4) 0.5447(3) 0.116 Uiso 1 calc R . 
H19B H 0.6920(6) 0.7536(4) 0.4877(3) 0.116 Uiso 1 calc R . 
H19C H 0.6689(6) 0.6661(4) 0.4874(3) 0.116 Uiso 1 calc R . 
C20 C 0.4857(7) 0.7237(4) 0.3991(2) 0.073(2) Uani 1 d . . 
H20A H 0.3922(7) 0.7308(4) 0.3795(2) 0.110 Uiso 1 calc R . 
H20B H 0.5205(7) 0.6762(4) 0.3864(2) 0.110 Uiso 1 calc R . 
H20C H 0.5436(7) 0.7637(4) 0.3868(2) 0.110 Uiso 1 calc R . 
C21 C 0.0894(5) 0.6533(3) 0.5892(2) 0.0420(11) Uani 1 d . . 
H21A H 0.0777(5) 0.7081(3) 0.5866(2) 0.050 Uiso 1 calc R . 
C22 C -0.0505(6) 0.6184(4) 0.5668(3) 0.074(2) Uani 1 d . . 
H22A H -0.1171(6) 0.6334(4) 0.5940(3) 0.110 Uiso 1 calc R . 
H22B H -0.0422(6) 0.5645(4) 0.5671(3) 0.110 Uiso 1 calc R . 
H22C H -0.0808(6) 0.6353(4) 0.5250(3) 0.110 Uiso 1 calc R . 
C23 C 0.1300(6) 0.6342(4) 0.6567(2) 0.065(2) Uani 1 d . . 
H23A H 0.0563(6) 0.6483(4) 0.6805(2) 0.098 Uiso 1 calc R . 
H23B H 0.2132(6) 0.6610(4) 0.6721(2) 0.098 Uiso 1 calc R . 
H23C H 0.1465(6) 0.5809(4) 0.6609(2) 0.098 Uiso 1 calc R . 
C24 C 0.5031(5) 0.8766(2) 0.7108(2) 0.0309(9) Uani 1 d . . 
C25 C 0.4360(5) 0.8777(2) 0.7645(2) 0.0386(10) Uani 1 d . . 
C26 C 0.5166(6) 0.8896(3) 0.8210(2) 0.0510(13) Uani 1 d . . 
H26A H 0.4740(6) 0.8922(3) 0.8574(2) 0.061 Uiso 1 calc R . 
C27 C 0.6571(6) 0.8977(3) 0.8244(2) 0.0587(15) Uani 1 d . . 
H27A H 0.7089(6) 0.9078(3) 0.8627(2) 0.070 Uiso 1 calc R . 
C28 C 0.7225(5) 0.8911(3) 0.7721(2) 0.0503(13) Uani 1 d . . 
H28A H 0.8190(5) 0.8944(3) 0.7754(2) 0.060 Uiso 1 calc R . 
C29 C 0.6474(5) 0.8798(2) 0.7147(2) 0.0362(10) Uani 1 d . . 
C30 C 0.2839(5) 0.8633(3) 0.7625(2) 0.0444(11) Uani 1 d . . 
H30A H 0.2414(5) 0.8700(3) 0.7192(2) 0.053 Uiso 1 calc R . 
C31 C 0.2604(7) 0.7824(3) 0.7810(3) 0.069(2) Uani 1 d . . 
H31A H 0.1624(7) 0.7732(3) 0.7797(3) 0.103 Uiso 1 calc R . 
H31B H 0.3051(7) 0.7737(3) 0.8226(3) 0.103 Uiso 1 calc R . 
H31C H 0.2988(7) 0.7490(3) 0.7525(3) 0.103 Uiso 1 calc R . 
C32 C 0.2103(7) 0.9154(3) 0.8034(3) 0.068(2) Uani 1 d . . 
H32A H 0.1132(7) 0.9027(3) 0.7997(3) 0.102 Uiso 1 calc R . 
H32B H 0.2208(7) 0.9666(3) 0.7904(3) 0.102 Uiso 1 calc R . 
H32C H 0.2502(7) 0.9098(3) 0.8461(3) 0.102 Uiso 1 calc R . 
C33 C 0.7235(5) 0.8687(3) 0.6580(2) 0.0484(12) Uani 1 d D . 
H33A H 0.6670(5) 0.8334(3) 0.6307(2) 0.058 Uiso 0.50 calc PR 1 
H33 H 0.6526(5) 0.8610(3) 0.6222(2) 0.058 Uiso 0.50 d PR 2 
C34 C 0.7428(23) 0.9351(9) 0.6202(7) 0.083(6) Uani 0.50 d PD 1 
H34A H 0.6545(23) 0.9591(9) 0.6086(7) 0.124 Uiso 0.50 calc PR 1 
H34B H 0.7820(23) 0.9203(9) 0.5833(7) 0.124 Uiso 0.50 calc PR 1 
H34C H 0.8045(23) 0.9697(9) 0.6439(7) 0.124 Uiso 0.50 calc PR 1 
C35 C 0.8598(17) 0.8296(9) 0.6772(9) 0.070(5) Uani 0.50 d PD 1 
H35A H 0.8445(17) 0.7861(9) 0.7019(9) 0.104 Uiso 0.50 calc PR 1 
H35B H 0.9222(17) 0.8636(9) 0.7012(9) 0.104 Uiso 0.50 calc PR 1 
H35C H 0.8998(17) 0.8142(9) 0.6405(9) 0.104 Uiso 0.50 calc PR 1 
C34' C 0.7977(21) 0.9423(8) 0.6453(7) 0.082(6) Uani 0.50 d PD 2 
H34D H 0.7329(21) 0.9834(8) 0.6442(7) 0.123 Uiso 0.50 calc PR 2 
H34E H 0.8340(21) 0.9389(8) 0.6059(7) 0.123 Uiso 0.50 calc PR 2 
H34F H 0.8727(21) 0.9508(8) 0.6779(7) 0.123 Uiso 0.50 calc PR 2 
C35' C 0.8233(19) 0.8063(7) 0.6597(10) 0.073(6) Uani 0.50 d PD 2 
H35D H 0.8642(19) 0.8053(7) 0.6213(10) 0.109 Uiso 0.50 calc PR 2 
H35E H 0.7761(19) 0.7596(7) 0.6648(10) 0.109 Uiso 0.50 calc PR 2 
H35F H 0.8949(19) 0.8134(7) 0.6941(10) 0.109 Uiso 0.50 calc PR 2 
O36 O 0.5448(4) 0.6938(2) 0.6794(2) 0.0604(10) Uani 1 d . . 
C37 C 0.5841(5) 0.6229(3) 0.6998(2) 0.0407(11) Uani 1 d . . 
C38 C 0.5551(8) 0.5681(3) 0.6468(3) 0.075(2) Uani 1 d . . 
H38A H 0.4577(8) 0.5691(3) 0.6316(3) 0.113 Uiso 1 calc R . 
H38B H 0.5808(8) 0.5183(3) 0.6611(3) 0.113 Uiso 1 calc R . 
H38C H 0.6081(8) 0.5819(3) 0.6137(3) 0.113 Uiso 1 calc R . 
C39 C 0.5004(7) 0.6005(4) 0.7507(3) 0.076(2) Uani 1 d . . 
H39A H 0.4033(7) 0.6006(4) 0.7349(3) 0.114 Uiso 1 calc R . 
H39B H 0.5167(7) 0.6356(4) 0.7846(3) 0.114 Uiso 1 calc R . 
H39C H 0.5272(7) 0.5509(4) 0.7652(3) 0.114 Uiso 1 calc R . 
C40 C 0.7346(6) 0.6226(4) 0.7244(3) 0.079(2) Uani 1 d . . 
H40A H 0.7885(6) 0.6369(4) 0.6917(3) 0.119 Uiso 1 calc R . 
H40B H 0.7614(6) 0.5730(4) 0.7389(3) 0.119 Uiso 1 calc R . 
H40C H 0.7509(6) 0.6577(4) 0.7583(3) 0.119 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 
Fe 0.0310(3) 0.0289(3) 0.0296(3) 0.0004(3) 0.0019(2) 0.0031(3) 
N1 0.027(2) 0.029(2) 0.0302(14) -0.0013(13) 0.0050(13) 0.0020(15) 
C1 0.033(3) 0.038(2) 0.028(2) 0.003(2) 0.013(2) -0.002(2) 
C2 0.038(3) 0.030(2) 0.033(2) 0.002(2) 0.004(2) 0.008(2) 
N3 0.034(2) 0.031(2) 0.027(2) -0.0026(13) 0.0049(15) 0.0014(14) 
C3 0.037(3) 0.031(2) 0.029(2) 0.001(2) 0.008(2) 0.003(2) 
C4 0.038(3) 0.046(2) 0.031(2) 0.001(2) 0.002(2) 0.002(2) 
C5 0.062(3) 0.048(2) 0.043(2) -0.003(2) -0.017(2) 0.007(3) 
C6 0.041(3) 0.066(3) 0.057(3) -0.001(2) -0.005(2) 0.015(3) 
C7 0.077(4) 0.058(3) 0.036(2) 0.012(2) -0.004(3) -0.010(3) 
C8 0.047(3) 0.033(2) 0.033(2) -0.002(2) 0.006(2) 0.005(2) 
C9 0.076(4) 0.033(2) 0.047(3) -0.004(2) -0.005(3) 0.002(2) 
C10 0.070(4) 0.044(3) 0.069(3) -0.008(2) 0.010(3) 0.023(3) 
C11 0.083(4) 0.040(2) 0.054(3) 0.006(2) 0.007(3) -0.012(3) 
C12 0.030(2) 0.033(2) 0.027(2) 0.000(2) 0.001(2) 0.004(2) 
C13 0.035(3) 0.045(2) 0.030(2) -0.007(2) 0.002(2) 0.008(2) 
C14 0.043(3) 0.052(3) 0.040(2) -0.012(2) 0.005(2) 0.013(2) 
C15 0.052(3) 0.035(2) 0.050(3) -0.009(2) -0.006(2) 0.009(2) 
C16 0.042(3) 0.033(2) 0.056(3) -0.002(2) 0.002(2) -0.002(2) 
C17 0.031(2) 0.035(2) 0.038(2) -0.002(2) -0.001(2) 0.000(2) 
C18 0.037(3) 0.053(3) 0.044(2) -0.007(2) 0.016(2) 0.000(2) 
C19 0.043(4) 0.100(5) 0.089(4) 0.009(4) 0.007(3) -0.016(3) 
C20 0.081(5) 0.096(5) 0.047(3) -0.002(3) 0.031(3) -0.008(4) 
C21 0.033(3) 0.045(2) 0.049(2) 0.006(2) 0.012(2) -0.004(2) 
C22 0.034(3) 0.104(5) 0.082(4) -0.007(4) 0.006(3) -0.006(3) 
C23 0.045(3) 0.103(4) 0.049(3) 0.005(3) 0.012(2) 0.007(3) 
C24 0.039(3) 0.026(2) 0.027(2) -0.0015(15) 0.003(2) -0.006(2) 
C25 0.043(3) 0.042(2) 0.030(2) 0.001(2) 0.006(2) -0.001(2) 
C26 0.071(4) 0.054(3) 0.028(2) 0.003(2) 0.008(2) -0.001(3) 
C27 0.067(4) 0.066(3) 0.038(3) 0.003(2) -0.013(3) -0.011(3) 
C28 0.038(3) 0.050(3) 0.059(3) 0.004(2) -0.008(2) -0.011(2) 
C29 0.035(3) 0.031(2) 0.042(2) 0.002(2) 0.003(2) -0.008(2) 
C30 0.044(3) 0.051(3) 0.041(2) -0.001(2) 0.017(2) 0.001(2) 
C31 0.058(4) 0.056(3) 0.097(4) -0.012(3) 0.032(3) -0.010(3) 
C32 0.070(4) 0.068(3) 0.072(4) -0.010(3) 0.034(3) 0.004(3) 
C33 0.035(3) 0.055(3) 0.057(3) -0.008(2) 0.012(2) -0.005(2) 
C34 0.112(15) 0.087(11) 0.052(9) 0.017(8) 0.021(9) 0.037(10) 
C35 0.055(10) 0.077(12) 0.082(11) 0.004(9) 0.029(8) 0.035(9) 
C34' 0.125(18) 0.065(8) 0.072(12) 0.019(8) 0.080(12) 0.009(10) 
C35' 0.090(14) 0.042(7) 0.094(14) -0.002(7) 0.045(10) -0.004(7) 
O36 0.066(3) 0.041(2) 0.068(2) 0.009(2) -0.018(2) 0.006(2) 
C37 0.034(3) 0.044(2) 0.045(2) 0.014(2) 0.002(2) 0.009(2) 
C38 0.105(6) 0.054(3) 0.066(3) -0.006(3) 0.012(4) 0.019(3) 
C39 0.067(4) 0.099(5) 0.064(4) 0.023(3) 0.014(3) 0.012(4) 
C40 0.046(4) 0.085(4) 0.104(5) 0.032(4) -0.004(3) 0.011(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 O36 1.786(3) . ? 
Fe N1 1.965(3) . ? 
Fe N3 1.993(3) . ? 
N1 C1 1.340(5) . ? 
N1 C12 1.436(5) . ? 
C1 C2 1.394(6) . ? 
C1 C4 1.556(5) . ? 
C2 C3 1.414(6) . ? 
N3 C3 1.330(5) . ? 
N3 C24 1.429(5) . ? 
C3 C8 1.564(5) . ? 
C4 C6 1.521(7) . ? 
C4 C7 1.535(6) . ? 
C4 C5 1.537(6) . ? 
C8 C9 1.529(6) . ? 
C8 C11 1.539(6) . ? 
C8 C10 1.541(7) . ? 
C12 C17 1.403(6) . ? 
C12 C13 1.410(6) . ? 
C13 C14 1.374(6) . ? 
C13 C18 1.532(7) . ? 
C14 C15 1.374(7) . ? 
C15 C16 1.387(7) . ? 
C16 C17 1.394(6) . ? 
C17 C21 1.509(7) . ? 
C18 C19 1.525(7) . ? 
C18 C20 1.529(7) . ? 
C21 C23 1.516(6) . ? 
C21 C22 1.529(7) . ? 
C24 C29 1.405(7) . ? 
C24 C25 1.408(6) . ? 
C25 C26 1.396(6) . ? 
C25 C30 1.505(7) . ? 
C26 C27 1.376(8) . ? 
C27 C28 1.376(8) . ? 
C28 C29 1.388(6) . ? 
C29 C33 1.528(7) . ? 
C30 C32 1.529(7) . ? 
C30 C31 1.531(7) . ? 
C33 C34 1.473(15) . ? 
C33 C35' 1.48(2) . ? 
C33 C35 1.520(14) . ? 
C33 C34' 1.548(14) . ? 
O36 C37 1.386(5) . ? 
C37 C40 1.505(7) . ? 
C37 C39 1.510(8) . ? 
C37 C38 1.516(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 
O36 Fe N1 143.8(2) . . ? 
O36 Fe N3 120.17(15) . . ? 
N1 Fe N3 95.79(13) . . ? 
C1 N1 C12 128.0(3) . . ? 
C1 N1 Fe 124.8(3) . . ? 
C12 N1 Fe 107.0(2) . . ? 
N1 C1 C2 121.0(4) . . ? 
N1 C1 C4 125.6(4) . . ? 
C2 C1 C4 113.5(4) . . ? 
C1 C2 C3 133.3(4) . . ? 
C3 N3 C24 126.4(3) . . ? 
C3 N3 Fe 124.0(3) . . ? 
C24 N3 Fe 109.5(2) . . ? 
N3 C3 C2 121.1(4) . . ? 
N3 C3 C8 126.0(3) . . ? 
C2 C3 C8 112.8(3) . . ? 
C6 C4 C7 109.3(4) . . ? 
C6 C4 C5 106.5(4) . . ? 
C7 C4 C5 106.5(4) . . ? 
C6 C4 C1 108.1(4) . . ? 
C7 C4 C1 109.3(4) . . ? 
C5 C4 C1 116.9(4) . . ? 
C9 C8 C11 106.1(4) . . ? 
C9 C8 C10 106.5(4) . . ? 
C11 C8 C10 109.2(4) . . ? 
C9 C8 C3 117.5(3) . . ? 
C11 C8 C3 108.7(4) . . ? 
C10 C8 C3 108.7(4) . . ? 
C17 C12 C13 120.8(4) . . ? 
C17 C12 N1 119.9(4) . . ? 
C13 C12 N1 118.8(4) . . ? 
C14 C13 C12 118.9(4) . . ? 
C14 C13 C18 120.3(4) . . ? 
C12 C13 C18 120.8(4) . . ? 
C15 C14 C13 121.4(5) . . ? 
C14 C15 C16 119.7(4) . . ? 
C15 C16 C17 121.3(5) . . ? 
C16 C17 C12 117.9(4) . . ? 
C16 C17 C21 120.3(4) . . ? 
C12 C17 C21 121.8(4) . . ? 
C19 C18 C20 109.4(5) . . ? 
C19 C18 C13 111.0(4) . . ? 
C20 C18 C13 112.2(4) . . ? 
C17 C21 C23 112.4(4) . . ? 
C17 C21 C22 113.0(4) . . ? 
C23 C21 C22 109.7(5) . . ? 
C29 C24 C25 121.1(4) . . ? 
C29 C24 N3 119.3(4) . . ? 
C25 C24 N3 119.1(4) . . ? 
C26 C25 C24 117.6(5) . . ? 
C26 C25 C30 120.2(4) . . ? 
C24 C25 C30 122.1(4) . . ? 
C27 C26 C25 121.2(5) . . ? 
C26 C27 C28 120.5(4) . . ? 
C27 C28 C29 120.7(5) . . ? 
C28 C29 C24 118.6(5) . . ? 
C28 C29 C33 119.4(5) . . ? 
C24 C29 C33 122.0(4) . . ? 
C25 C30 C32 114.3(4) . . ? 
C25 C30 C31 109.5(4) . . ? 
C32 C30 C31 109.1(4) . . ? 
C34 C33 C35 111.0(12) . . ? 
C34 C33 C29 116.9(9) . . ? 
C35' C33 C29 117.6(10) . . ? 
C35 C33 C29 109.6(9) . . ? 
C35' C33 C34' 109.0(10) . . ? 
C29 C33 C34' 108.5(7) . . ? 
C37 O36 Fe 150.3(3) . . ? 
O36 C37 C40 109.8(4) . . ? 
O36 C37 C39 108.9(5) . . ? 
C40 C37 C39 109.4(5) . . ? 
O36 C37 C38 109.3(4) . . ? 
C40 C37 C38 110.8(5) . . ? 
C39 C37 C38 108.6(5) . . ? 

_refine_diff_density_max    0.317 
_refine_diff_density_min   -0.265 
_refine_diff_density_rms    0.051