# Copyright The Royal Society of Chemistry, 1999
# CCDC Number: 186/1448
 
data_global

_publ_requested_journal               ' Dalton Transactions'

_publ_contact_author		      'Den-Nan Horng'
_publ_contact_author_address             
;
Department of Chemistry and Physics, 
The Chinese Military Academy, 
PO Box 90602-6, Fengshan, 830 Taiwan
;




_publ_contact_author_email            'drkmlee@ksmail.seed.net.tw '
_publ_contact_author_fax              '886-7-719-1510'
_publ_contact_author_phone            '886-7-742-9442'

_publ_contact_letter
;
 Please find below 3 data set(s) in CIF format for deposition.
 
 These are revised data for paper no. 9/01905G.
 Thank you very much!
;

_publ_section_title
;
Using pseudohalides (NCS- , N3-) as a probe for the active-site of 
(m-alkoxo)diiron(III) complexes and reveal a novel asymmetrical structure
;

_publ_section_references
;

A. C. Lason, F. L. Lee, P. Y. Le, M. Webster, J. P. Charland and 
E. J. Gabe, NRCVAX Crystal Structure System, Chemistry Division, 
NRC, Ottawa, Canada, 1990.

Sheldrick, G.M. (1990) SHELX86, Acta Cryst. A46 467-480.

Sheldrick, G.M. (1993) SHELXL program for crystallography refinement.
University of Gottingen, Germany.

; 
data_complex1 
  
_audit_creation_method            SHELXL 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_formula_moiety          ? 
_chemical_formula_structural      ? 
_chemical_formula_analytical      ? 
_chemical_formula_sum             'C35 H37 Cl5 Fe2 N10 O3' 
_chemical_formula_weight          934.70 
_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' 
 'Cl'  'Cl'   0.1484   0.1585 
 '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    C2/c 
  
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, y, -z+1/2' 
 'x+1/2, y+1/2, z' 
 '-x+1/2, y+1/2, -z+1/2' 
 '-x, -y, -z' 
 'x, -y, z-1/2' 
 '-x+1/2, -y+1/2, -z' 
 'x+1/2, -y+1/2, z-1/2' 
  
_cell_length_a                    22.365(3) 
_cell_length_b                    13.812(2) 
_cell_length_c                    28.778(4) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  105.053(11) 
_cell_angle_gamma                 90.00 
_cell_volume                      8584.6(20) 
_cell_formula_units_Z             8 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     25 
_cell_measurement_theta_min       14.20 
_cell_measurement_theta_max       21.56 
  
_exptl_crystal_description       'block' 
_exptl_crystal_colour            'orange' 
_exptl_crystal_size_max           0.20 
_exptl_crystal_size_mid           0.20 
_exptl_crystal_size_min           0.15 
_exptl_crystal_density_meas       not_measured 
_exptl_crystal_density_diffrn     1.446 
_exptl_crystal_density_method     ? 
_exptl_crystal_F_000              3824 
_exptl_absorpt_coefficient_mu     1.033 
_exptl_absorpt_correction_type    empirical 
_exptl_absorpt_correction_T_min   0.8581 
_exptl_absorpt_correction_T_max   0.9008 
  
_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        'NONIUS CAD4' 
_diffrn_measurement_method        '\w--2\q scans' 
_diffrn_standards_number          3 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   60 
_diffrn_standards_decay_%         0 
_diffrn_reflns_number             5552 
_diffrn_reflns_av_R_equivalents   0.0000 
_diffrn_reflns_av_sigmaI/netI     0.1935 
_diffrn_reflns_limit_h_min        -23 
_diffrn_reflns_limit_h_max        23 
_diffrn_reflns_limit_k_min        0 
_diffrn_reflns_limit_k_max        14 
_diffrn_reflns_limit_l_min        0 
_diffrn_reflns_limit_l_max        30 
_diffrn_reflns_theta_min          1.47 
_diffrn_reflns_theta_max          22.44 
_reflns_number_total              5552 
_reflns_number_observed           2141 
_reflns_observed_criterion        >2sigma(I) 
  
_computing_data_collection        'NONIUS CAD4' 
_computing_cell_refinement        'NONIUS CAD4' 
_computing_data_reduction         'NRCSDP DATRD2' 
_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 0 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^)+(0.0900P)^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        0.00027(6) 
_refine_ls_extinction_expression 
 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' 
_refine_ls_number_reflns          5552 
_refine_ls_number_parameters      487 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.1923 
_refine_ls_R_factor_obs           0.0744 
_refine_ls_wR_factor_all          0.2347 
_refine_ls_wR_factor_obs          0.1990 
_refine_ls_goodness_of_fit_all    1.089 
_refine_ls_goodness_of_fit_obs    1.596 
_refine_ls_restrained_S_all       1.089 
_refine_ls_restrained_S_obs       1.596 
_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 0.30781(8) 0.42917(13) -0.25077(6) 0.0430(6) Uani 1 d . . 
Fe2 Fe 0.17833(8) 0.41579(13) -0.36150(6) 0.0427(6) Uani 1 d . . 
Cl1 Cl 0.3467(2) 0.5393(2) -0.29125(14) 0.0600(11) Uani 1 d . . 
Cl2 Cl 0.2422(2) 0.5324(2) -0.22152(13) 0.0544(10) Uani 1 d . . 
Cl3 Cl 0.2132(2) 0.5585(3) -0.37699(14) 0.0732(12) Uani 1 d . . 
Cl4 Cl 0.1012(2) 0.4831(3) -0.32699(13) 0.0591(11) Uani 1 d . . 
O1 O 0.2312(3) 0.3708(6) -0.2971(3) 0.043(2) Uani 1 d . . 
N1 N 0.3611(5) 0.3121(7) -0.2661(4) 0.039(3) Uani 1 d . . 
N2 N 0.3923(5) 0.1604(8) -0.2541(5) 0.065(4) Uani 1 d . . 
H2A H 0.3971(5) 0.1036(8) -0.2415(5) 0.078 Uiso 1 calc R . 
N3 N 0.3734(5) 0.4468(8) -0.1818(4) 0.046(3) Uani 1 d . . 
N4 N 0.3982(6) 0.4299(8) -0.1036(4) 0.060(3) Uani 1 d . . 
H4A H 0.3966(6) 0.4109(8) -0.0754(4) 0.071 Uiso 1 calc R . 
N5 N 0.2319(5) 0.3296(8) -0.3959(4) 0.046(3) Uani 1 d . . 
N6 N 0.2574(6) 0.1869(9) -0.4178(4) 0.064(4) Uani 1 d . . 
H6A H 0.2576(6) 0.1250(9) -0.4211(4) 0.077 Uiso 1 calc R . 
N7 N 0.1072(5) 0.3961(8) -0.4257(4) 0.049(3) Uani 1 d . . 
N8 N 0.0269(4) 0.3178(8) -0.4692(4) 0.050(3) Uani 1 d . . 
H8A H -0.0025(4) 0.2758(8) -0.4760(4) 0.060 Uiso 1 calc R . 
N9 N 0.2874(5) 0.3099(7) -0.2023(3) 0.042(3) Uani 1 d . . 
N10 N 0.1385(5) 0.2673(7) -0.3564(4) 0.046(3) Uani 1 d . . 
C1 C 0.3292(6) 0.2249(9) -0.2020(4) 0.052(4) Uani 1 d . . 
H1A H 0.3608(6) 0.2229(9) -0.1717(4) 0.063 Uiso 1 calc R . 
H1B H 0.3054(6) 0.1654(9) -0.2050(4) 0.063 Uiso 1 calc R . 
C2 C 0.3589(6) 0.2320(10) -0.2419(5) 0.045(3) Uani 1 d . . 
C3 C 0.3988(6) 0.2881(10) -0.2962(5) 0.045(4) Uani 1 d . . 
C4 C 0.4172(6) 0.3439(10) -0.3296(5) 0.049(4) Uani 1 d . . 
H4B H 0.4039(6) 0.4075(10) -0.3359(5) 0.059 Uiso 1 calc R . 
C5 C 0.4568(7) 0.3000(13) -0.3535(6) 0.076(5) Uani 1 d . . 
H5A H 0.4698(7) 0.3359(13) -0.3764(6) 0.092 Uiso 1 calc R . 
C6 C 0.4778(7) 0.2054(13) -0.3449(6) 0.073(5) Uani 1 d . . 
H6B H 0.5065(7) 0.1798(13) -0.3599(6) 0.088 Uiso 1 calc R . 
C7 C 0.4547(8) 0.1503(11) -0.3132(6) 0.077(5) Uani 1 d . . 
H7A H 0.4650(8) 0.0852(11) -0.3085(6) 0.092 Uiso 1 calc R . 
C8 C 0.4174(6) 0.1923(10) -0.2897(5) 0.048(4) Uani 1 d . . 
C9 C 0.2993(6) 0.3498(10) -0.1538(5) 0.057(4) Uani 1 d . . 
H9A H 0.3051(6) 0.2981(10) -0.1303(5) 0.069 Uiso 1 calc R . 
H9B H 0.2647(6) 0.3894(10) -0.1508(5) 0.069 Uiso 1 calc R . 
C10 C 0.3569(7) 0.4100(10) -0.1459(5) 0.051(4) Uani 1 d . . 
C11 C 0.4286(6) 0.4967(10) -0.1628(5) 0.045(4) Uani 1 d . . 
C12 C 0.4669(6) 0.5473(9) -0.1852(6) 0.058(4) Uani 1 d . . 
H12A H 0.4573(6) 0.5552(9) -0.2185(6) 0.069 Uiso 1 calc R . 
C13 C 0.5201(7) 0.5849(11) -0.1554(7) 0.070(5) Uani 1 d . . 
H13A H 0.5475(7) 0.6182(11) -0.1690(7) 0.084 Uiso 1 calc R . 
C14 C 0.5345(8) 0.5752(13) -0.1058(7) 0.089(6) Uani 1 d . . 
H14A H 0.5701(8) 0.6044(13) -0.0871(7) 0.107 Uiso 1 calc R . 
C15 C 0.4965(7) 0.5224(12) -0.0834(6) 0.076(5) Uani 1 d . . 
H15A H 0.5060(7) 0.5123(12) -0.0503(6) 0.091 Uiso 1 calc R . 
C16 C 0.4437(7) 0.4869(10) -0.1146(6) 0.062(4) Uani 1 d . . 
C17 C 0.1727(6) 0.1928(10) -0.3765(5) 0.055(4) Uani 1 d . . 
H17A H 0.1909(6) 0.1464(10) -0.3515(5) 0.066 Uiso 1 calc R . 
H17B H 0.1439(6) 0.1583(10) -0.4022(5) 0.066 Uiso 1 calc R . 
C18 C 0.2211(7) 0.2348(11) -0.3951(5) 0.052(4) Uani 1 d . . 
C19 C 0.2760(6) 0.3397(10) -0.4216(5) 0.049(4) Uani 1 d . . 
C20 C 0.3030(6) 0.4213(12) -0.4354(5) 0.061(4) Uani 1 d . . 
H20A H 0.2935(6) 0.4827(12) -0.4262(5) 0.073 Uiso 1 calc R . 
C21 C 0.3446(7) 0.4092(13) -0.4633(5) 0.071(5) Uani 1 d . . 
H21A H 0.3616(7) 0.4631(13) -0.4745(5) 0.086 Uiso 1 calc R . 
C22 C 0.3613(7) 0.3150(15) -0.4747(6) 0.080(5) Uani 1 d . . 
H22A H 0.3905(7) 0.3087(15) -0.4924(6) 0.096 Uiso 1 calc R . 
C23 C 0.3366(8) 0.2341(13) -0.4611(6) 0.083(5) Uani 1 d . . 
H23A H 0.3477(8) 0.1724(13) -0.4689(6) 0.099 Uiso 1 calc R . 
C24 C 0.2939(7) 0.2492(12) -0.4350(5) 0.056(4) Uani 1 d . . 
C25 C 0.0726(6) 0.2707(10) -0.3815(5) 0.063(4) Uani 1 d . . 
H25A H 0.0492(6) 0.3019(10) -0.3616(5) 0.076 Uiso 1 calc R . 
H25B H 0.0563(6) 0.2060(10) -0.3894(5) 0.076 Uiso 1 calc R . 
C26 C 0.0691(6) 0.3284(10) -0.4263(5) 0.048(4) Uani 1 d . . 
C27 C 0.0912(7) 0.4358(10) -0.4724(5) 0.051(4) Uani 1 d . . 
C28 C 0.1174(7) 0.5082(12) -0.4925(5) 0.065(4) Uani 1 d . . 
H28A H 0.1521(7) 0.5413(12) -0.4747(5) 0.078 Uiso 1 calc R . 
C29 C 0.0903(8) 0.5309(12) -0.5407(6) 0.072(5) Uani 1 d . . 
H29A H 0.1070(8) 0.5802(12) -0.5554(6) 0.087 Uiso 1 calc R . 
C30 C 0.0364(8) 0.4780(14) -0.5678(6) 0.076(5) Uani 1 d . . 
H30A H 0.0193(8) 0.4937(14) -0.5999(6) 0.092 Uiso 1 calc R . 
C31 C 0.0106(7) 0.4070(13) -0.5476(5) 0.071(5) Uani 1 d . . 
H31A H -0.0245(7) 0.3739(13) -0.5646(5) 0.085 Uiso 1 calc R . 
C32 C 0.0396(6) 0.3861(11) -0.4999(5) 0.049(4) Uani 1 d . . 
C33 C 0.2229(6) 0.2856(9) -0.2267(5) 0.053(4) Uani 1 d . . 
H33A H 0.1953(6) 0.3345(9) -0.2197(5) 0.063 Uiso 1 calc R . 
H33B H 0.2120(6) 0.2238(9) -0.2151(5) 0.063 Uiso 1 calc R . 
C34 C 0.2158(6) 0.2806(8) -0.2798(4) 0.040(3) Uani 1 d . . 
H34A H 0.2439(6) 0.2309(8) -0.2862(4) 0.048 Uiso 1 calc R . 
C35 C 0.1496(6) 0.2525(9) -0.3054(5) 0.052(4) Uani 1 d . . 
H35A H 0.1428(6) 0.1850(9) -0.2990(5) 0.063 Uiso 1 calc R . 
H35B H 0.1210(6) 0.2914(9) -0.2931(5) 0.063 Uiso 1 calc R . 
Cl5 Cl 0.4067(3) 0.3136(4) -0.0109(2) 0.114(2) Uani 1 d . . 
O2 O 0.2574(8) -0.0160(12) -0.4264(5) 0.163(6) Uiso 1 d . . 
H2 H 0.2216 0.0275 -0.4328 0.244 Uiso 1 d . . 
H2' H 0.2827 -0.0268 -0.4506 0.244 Uiso 1 d . . 
O3 O 0.3290(13) -0.2818(21) -0.3863(10) 0.297(12) Uiso 1 d . . 
H3 H 0.3372 -0.3223 -0.3689 0.445 Uiso 1 d . . 
H3' H 0.3045 -0.2055 -0.3956 0.445 Uiso 1 d . . 
  
loop_ 
 _atom_site_aniso_label 
 _atom_site_aniso_U_11 
 _atom_site_aniso_U_22 
 _atom_site_aniso_U_33 
 _atom_site_aniso_U_23 
 _atom_site_aniso_U_13 
 _atom_site_aniso_U_12 
Fe1 0.0453(12) 0.0284(10) 0.0510(12) 0.0017(10) 0.0049(9) -0.0009(10) 
Fe2 0.0440(12) 0.0327(10) 0.0470(12) -0.0032(10) 0.0038(9) -0.0021(10) 
Cl1 0.061(2) 0.041(2) 0.081(3) 0.011(2) 0.021(2) 0.001(2) 
Cl2 0.050(2) 0.037(2) 0.074(3) -0.009(2) 0.013(2) 0.002(2) 
Cl3 0.083(3) 0.057(3) 0.079(3) -0.005(2) 0.020(2) -0.007(2) 
Cl4 0.052(2) 0.052(2) 0.069(3) -0.010(2) 0.009(2) 0.005(2) 
O1 0.035(5) 0.034(5) 0.055(6) -0.003(4) 0.004(4) 0.000(4) 
N1 0.041(7) 0.033(6) 0.045(7) 0.003(5) 0.012(6) -0.006(5) 
N2 0.052(8) 0.045(8) 0.094(10) 0.001(7) 0.012(8) 0.016(7) 
N3 0.048(7) 0.051(7) 0.034(6) -0.003(6) 0.004(6) 0.011(6) 
N4 0.072(9) 0.048(7) 0.045(7) -0.004(6) -0.008(7) 0.007(7) 
N5 0.037(7) 0.043(7) 0.056(7) -0.003(6) 0.009(6) 0.008(6) 
N6 0.067(9) 0.044(8) 0.078(9) -0.016(7) 0.011(8) 0.006(7) 
N7 0.038(7) 0.039(7) 0.062(8) -0.006(6) -0.003(6) 0.005(6) 
N8 0.031(7) 0.048(8) 0.066(8) -0.017(7) 0.004(6) 0.000(6) 
N9 0.062(8) 0.022(6) 0.042(7) -0.002(5) 0.015(6) 0.006(6) 
N10 0.056(8) 0.037(7) 0.043(7) -0.007(6) 0.011(6) -0.002(6) 
C1 0.065(10) 0.048(9) 0.042(9) -0.006(7) 0.009(8) 0.012(8) 
C2 0.035(8) 0.042(9) 0.054(9) -0.003(8) 0.004(7) -0.012(7) 
C3 0.050(9) 0.036(9) 0.044(9) -0.001(7) 0.003(7) -0.008(7) 
C4 0.035(8) 0.043(9) 0.071(10) -0.003(8) 0.015(8) 0.004(7) 
C5 0.063(11) 0.087(13) 0.072(12) 0.013(10) 0.006(9) -0.013(11) 
C6 0.056(11) 0.072(12) 0.092(13) -0.003(11) 0.021(10) 0.010(10) 
C7 0.095(13) 0.040(10) 0.099(14) -0.002(10) 0.032(11) 0.014(10) 
C8 0.043(9) 0.039(9) 0.068(10) -0.008(8) 0.025(8) -0.007(8) 
C9 0.058(10) 0.054(9) 0.058(10) -0.005(8) 0.011(8) -0.005(8) 
C10 0.064(10) 0.040(8) 0.045(9) 0.006(8) 0.006(8) 0.005(8) 
C11 0.038(9) 0.044(9) 0.044(9) -0.011(7) -0.006(7) 0.002(7) 
C12 0.042(9) 0.039(9) 0.085(11) -0.012(8) 0.004(9) 0.008(7) 
C13 0.040(9) 0.067(11) 0.098(13) 0.002(11) 0.009(9) -0.011(9) 
C14 0.060(12) 0.069(12) 0.116(17) -0.009(13) -0.017(12) 0.024(11) 
C15 0.050(11) 0.070(12) 0.089(13) -0.003(10) -0.013(10) 0.012(10) 
C16 0.052(10) 0.040(9) 0.083(13) -0.015(9) -0.001(10) -0.001(8) 
C17 0.057(10) 0.047(9) 0.059(9) -0.020(8) 0.013(8) 0.003(8) 
C18 0.048(9) 0.052(10) 0.053(9) -0.018(8) 0.006(8) 0.019(8) 
C19 0.043(9) 0.052(10) 0.050(9) -0.004(8) 0.011(8) 0.005(8) 
C20 0.052(9) 0.070(11) 0.064(10) -0.005(9) 0.019(8) -0.009(9) 
C21 0.056(10) 0.098(14) 0.059(10) 0.011(10) 0.012(8) -0.001(10) 
C22 0.057(11) 0.106(15) 0.082(12) -0.024(12) 0.026(9) 0.035(11) 
C23 0.086(14) 0.057(11) 0.106(14) -0.012(11) 0.027(12) 0.005(11) 
C24 0.037(8) 0.066(11) 0.070(10) -0.019(9) 0.021(8) -0.001(8) 
C25 0.052(10) 0.061(10) 0.070(11) -0.011(9) 0.005(8) -0.023(8) 
C26 0.035(8) 0.038(8) 0.055(10) -0.008(8) -0.016(7) 0.005(7) 
C27 0.061(10) 0.038(8) 0.054(10) -0.003(8) 0.013(8) 0.009(8) 
C28 0.063(11) 0.074(12) 0.048(10) 0.000(9) -0.003(8) 0.013(9) 
C29 0.082(12) 0.081(12) 0.069(12) 0.011(10) 0.045(10) 0.020(11) 
C30 0.061(12) 0.101(14) 0.056(11) -0.008(11) -0.005(9) 0.029(11) 
C31 0.062(11) 0.094(14) 0.053(11) -0.021(10) 0.005(9) 0.002(10) 
C32 0.040(9) 0.056(10) 0.049(10) -0.013(8) 0.006(8) 0.011(8) 
C33 0.048(9) 0.036(8) 0.071(11) 0.005(7) 0.012(8) -0.012(7) 
C34 0.053(9) 0.027(8) 0.038(8) 0.002(6) 0.009(7) -0.006(7) 
C35 0.038(8) 0.035(8) 0.083(11) -0.013(8) 0.014(8) 0.002(7) 
Cl5 0.124(4) 0.098(4) 0.095(4) 0.024(3) -0.014(3) 0.020(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 O1 2.043(8) . ? 
Fe1 N1 2.122(10) . ? 
Fe1 N3 2.154(10) . ? 
Fe1 Cl1 2.226(4) . ? 
Fe1 N9 2.279(10) . ? 
Fe1 Cl2 2.352(4) . ? 
Fe2 O1 2.021(8) . ? 
Fe2 N5 2.108(11) . ? 
Fe2 N7 2.119(10) . ? 
Fe2 Cl3 2.207(4) . ? 
Fe2 N10 2.257(10) . ? 
Fe2 Cl4 2.391(4) . ? 
O1 C34 1.417(13) . ? 
N1 C2 1.314(15) . ? 
N1 C3 1.40(2) . ? 
N2 C2 1.34(2) . ? 
N2 C8 1.36(2) . ? 
N3 C10 1.29(2) . ? 
N3 C11 1.39(2) . ? 
N4 C10 1.353(15) . ? 
N4 C16 1.39(2) . ? 
N5 C18 1.33(2) . ? 
N5 C19 1.38(2) . ? 
N6 C18 1.34(2) . ? 
N6 C24 1.36(2) . ? 
N7 C26 1.262(15) . ? 
N7 C27 1.41(2) . ? 
N8 C26 1.354(15) . ? 
N8 C32 1.37(2) . ? 
N9 C9 1.460(15) . ? 
N9 C33 1.470(14) . ? 
N9 C1 1.501(14) . ? 
N10 C35 1.44(2) . ? 
N10 C25 1.46(2) . ? 
N10 C17 1.486(15) . ? 
C1 C2 1.47(2) . ? 
C3 C4 1.38(2) . ? 
C3 C8 1.38(2) . ? 
C4 C5 1.39(2) . ? 
C5 C6 1.39(2) . ? 
C6 C7 1.38(2) . ? 
C7 C8 1.34(2) . ? 
C9 C10 1.50(2) . ? 
C11 C16 1.35(2) . ? 
C11 C12 1.39(2) . ? 
C12 C13 1.38(2) . ? 
C13 C14 1.39(2) . ? 
C14 C15 1.40(2) . ? 
C15 C16 1.38(2) . ? 
C17 C18 1.45(2) . ? 
C19 C20 1.38(2) . ? 
C19 C24 1.40(2) . ? 
C20 C21 1.39(2) . ? 
C21 C22 1.41(2) . ? 
C22 C23 1.35(2) . ? 
C23 C24 1.38(2) . ? 
C25 C26 1.50(2) . ? 
C27 C28 1.36(2) . ? 
C27 C32 1.40(2) . ? 
C28 C29 1.40(2) . ? 
C29 C30 1.45(2) . ? 
C30 C31 1.34(2) . ? 
C31 C32 1.39(2) . ? 
C33 C34 1.50(2) . ? 
C34 C35 1.52(2) . ? 
  
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 
O1 Fe1 N1 89.1(3) . . ? 
O1 Fe1 N3 154.3(4) . . ? 
N1 Fe1 N3 89.5(4) . . ? 
O1 Fe1 Cl1 107.7(3) . . ? 
N1 Fe1 Cl1 95.4(3) . . ? 
N3 Fe1 Cl1 98.0(3) . . ? 
O1 Fe1 N9 81.2(3) . . ? 
N1 Fe1 N9 77.8(4) . . ? 
N3 Fe1 N9 73.4(4) . . ? 
Cl1 Fe1 N9 169.0(3) . . ? 
O1 Fe1 Cl2 88.7(2) . . ? 
N1 Fe1 Cl2 166.5(3) . . ? 
N3 Fe1 Cl2 86.6(3) . . ? 
Cl1 Fe1 Cl2 97.92(14) . . ? 
N9 Fe1 Cl2 88.7(3) . . ? 
O1 Fe2 N5 89.3(3) . . ? 
O1 Fe2 N7 152.7(4) . . ? 
N5 Fe2 N7 84.7(4) . . ? 
O1 Fe2 Cl3 107.8(3) . . ? 
N5 Fe2 Cl3 97.8(3) . . ? 
N7 Fe2 Cl3 99.4(3) . . ? 
O1 Fe2 N10 78.9(3) . . ? 
N5 Fe2 N10 78.4(4) . . ? 
N7 Fe2 N10 73.7(4) . . ? 
Cl3 Fe2 N10 172.3(3) . . ? 
O1 Fe2 Cl4 93.0(2) . . ? 
N5 Fe2 Cl4 166.8(3) . . ? 
N7 Fe2 Cl4 87.3(3) . . ? 
Cl3 Fe2 Cl4 93.9(2) . . ? 
N10 Fe2 Cl4 89.3(3) . . ? 
C34 O1 Fe2 117.0(7) . . ? 
C34 O1 Fe1 111.0(6) . . ? 
Fe2 O1 Fe1 132.0(4) . . ? 
C2 N1 C3 103.8(11) . . ? 
C2 N1 Fe1 115.6(9) . . ? 
C3 N1 Fe1 140.5(9) . . ? 
C2 N2 C8 108.9(12) . . ? 
C10 N3 C11 106.9(11) . . ? 
C10 N3 Fe1 115.1(9) . . ? 
C11 N3 Fe1 137.6(10) . . ? 
C10 N4 C16 106.2(12) . . ? 
C18 N5 C19 105.4(12) . . ? 
C18 N5 Fe2 114.8(10) . . ? 
C19 N5 Fe2 139.8(9) . . ? 
C18 N6 C24 111.1(13) . . ? 
C26 N7 C27 105.8(12) . . ? 
C26 N7 Fe2 117.3(10) . . ? 
C27 N7 Fe2 136.7(10) . . ? 
C26 N8 C32 107.6(11) . . ? 
C9 N9 C33 117.1(10) . . ? 
C9 N9 C1 109.3(10) . . ? 
C33 N9 C1 111.0(10) . . ? 
C9 N9 Fe1 107.2(8) . . ? 
C33 N9 Fe1 101.6(7) . . ? 
C1 N9 Fe1 110.2(7) . . ? 
C35 N10 C25 113.1(11) . . ? 
C35 N10 C17 109.2(10) . . ? 
C25 N10 C17 112.7(10) . . ? 
C35 N10 Fe2 103.2(7) . . ? 
C25 N10 Fe2 107.6(8) . . ? 
C17 N10 Fe2 110.6(8) . . ? 
C2 C1 N9 110.4(11) . . ? 
N1 C2 N2 112.6(12) . . ? 
N1 C2 C1 123.8(13) . . ? 
N2 C2 C1 123.3(13) . . ? 
C4 C3 C8 119.7(14) . . ? 
C4 C3 N1 129.7(12) . . ? 
C8 C3 N1 110.6(12) . . ? 
C3 C4 C5 116.4(13) . . ? 
C6 C5 C4 123.4(16) . . ? 
C7 C6 C5 117.9(15) . . ? 
C8 C7 C6 118.9(15) . . ? 
C7 C8 N2 132.4(14) . . ? 
C7 C8 C3 123.5(15) . . ? 
N2 C8 C3 104.0(13) . . ? 
N9 C9 C10 106.9(11) . . ? 
N3 C10 N4 111.7(13) . . ? 
N3 C10 C9 120.8(13) . . ? 
N4 C10 C9 127.5(13) . . ? 
C16 C11 C12 120.6(14) . . ? 
C16 C11 N3 108.3(13) . . ? 
C12 C11 N3 131.1(13) . . ? 
C13 C12 C11 116.0(15) . . ? 
C12 C13 C14 122.5(16) . . ? 
C13 C14 C15 121.3(17) . . ? 
C16 C15 C14 114.0(17) . . ? 
C11 C16 C15 125.5(17) . . ? 
C11 C16 N4 106.9(13) . . ? 
C15 C16 N4 127.5(17) . . ? 
C18 C17 N10 112.1(11) . . ? 
N5 C18 N6 109.9(14) . . ? 
N5 C18 C17 123.8(13) . . ? 
N6 C18 C17 126.0(14) . . ? 
N5 C19 C20 131.3(13) . . ? 
N5 C19 C24 110.6(13) . . ? 
C20 C19 C24 118.1(14) . . ? 
C19 C20 C21 118.5(15) . . ? 
C20 C21 C22 120.1(16) . . ? 
C23 C22 C21 122.8(16) . . ? 
C22 C23 C24 115.3(16) . . ? 
N6 C24 C23 131.9(16) . . ? 
N6 C24 C19 102.9(12) . . ? 
C23 C24 C19 125.1(16) . . ? 
N10 C25 C26 105.2(11) . . ? 
N7 C26 N8 113.6(13) . . ? 
N7 C26 C25 119.8(12) . . ? 
N8 C26 C25 126.5(13) . . ? 
C28 C27 C32 120.3(15) . . ? 
C28 C27 N7 131.3(14) . . ? 
C32 C27 N7 108.4(13) . . ? 
C27 C28 C29 117.5(15) . . ? 
C28 C29 C30 120.4(16) . . ? 
C31 C30 C29 121.6(16) . . ? 
C30 C31 C32 115.9(16) . . ? 
N8 C32 C31 131.2(15) . . ? 
N8 C32 C27 104.6(13) . . ? 
C31 C32 C27 124.2(16) . . ? 
N9 C33 C34 109.1(11) . . ? 
O1 C34 C33 110.3(10) . . ? 
O1 C34 C35 110.5(10) . . ? 
C33 C34 C35 109.6(11) . . ? 
N10 C35 C34 110.2(11) . . ? 
  
_refine_diff_density_max    1.176 
_refine_diff_density_min   -0.495 
_refine_diff_density_rms    0.135 
  
#=END

 
data_complex3
 
_audit_creation_method            SHELXL
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_formula_moiety          ?
_chemical_formula_structural      ?
_chemical_formula_analytical      ?
_chemical_formula_sum             'C37 H41 Cl3 Fe2 N12 O5 S2'
_chemical_formula_weight          1015.99
_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'
 'S'  'S'   0.1246   0.1234
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Cl'  'Cl'   0.1484   0.1585
 '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                    13.638(3)
_cell_length_b                    22.508(3)
_cell_length_c                    17.667(3)
_cell_angle_alpha                 90.00
_cell_angle_beta                  99.56(2)
_cell_angle_gamma                 90.00
_cell_volume                      5347.7(17)
_cell_formula_units_Z             4
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used     25
_cell_measurement_theta_min       4.77
_cell_measurement_theta_max       12.37
 
_exptl_crystal_description        'block'
_exptl_crystal_colour             'red wine'
_exptl_crystal_size_max           0.40
_exptl_crystal_size_mid           0.40
_exptl_crystal_size_min           0.30
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.262
_exptl_crystal_density_method     ?
_exptl_crystal_F_000              2088
_exptl_absorpt_coefficient_mu     0.817
_exptl_absorpt_correction_type    'empirical'
_exptl_absorpt_correction_T_min   0.520
_exptl_absorpt_correction_T_max   0.979
 
_exptl_special_details
;
 ?
;
 
_diffrn_ambient_temperature       293(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source          'fine-focus sealed tube'
_diffrn_radiation_monochromator   graphite
_diffrn_measurement_device        'Siemens P4'
_diffrn_measurement_method        '\w scans'
_diffrn_standards_number          3
_diffrn_standards_interval_count  197
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         14.21
_diffrn_reflns_number             7271
_diffrn_reflns_av_R_equivalents   0.0566
_diffrn_reflns_av_sigmaI/netI     0.2552
_diffrn_reflns_limit_h_min        0
_diffrn_reflns_limit_h_max        14
_diffrn_reflns_limit_k_min        0
_diffrn_reflns_limit_k_max        24
_diffrn_reflns_limit_l_min        -18
_diffrn_reflns_limit_l_max        18
_diffrn_reflns_theta_min          1.51
_diffrn_reflns_theta_max          22.50
_reflns_number_total              6933
_reflns_number_observed           1923
_reflns_observed_criterion        >2sigma(I)
 
_computing_data_collection        'Siemens XSCANS'
_computing_cell_refinement        'Siemens XSCANS'
_computing_data_reduction         'Siemens XSCANS'
_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 3 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^)+(0.1636P)^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     calculated
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_number_reflns          6930
_refine_ls_number_parameters      576
_refine_ls_number_restraints      21
_refine_ls_R_factor_all           0.2380
_refine_ls_R_factor_obs           0.0894
_refine_ls_wR_factor_all          0.3199
_refine_ls_wR_factor_obs          0.2420
_refine_ls_goodness_of_fit_all    0.785
_refine_ls_goodness_of_fit_obs    1.313
_refine_ls_restrained_S_all       0.835
_refine_ls_restrained_S_obs       1.314
_refine_ls_shift/esd_max          -0.031
_refine_ls_shift/esd_mean         0.002
 
loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_U_iso_or_equiv
 _atom_site_thermal_displace_type
 _atom_site_occupancy
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_group
Fe1 Fe 0.67060(15) 0.28305(10) 0.41546(12) 0.0753(7) Uani 1 d . .
Fe2 Fe 0.77339(14) 0.14454(9) 0.51232(12) 0.0702(7) Uani 1 d . .
O1 O 0.7124(6) 0.2287(4) 0.5050(5) 0.064(3) Uani 1 d . .
Cl1 Cl 0.6234(4) 0.3629(2) 0.3285(3) 0.120(2) Uani 1 d D .
Cl2 Cl 0.7965(4) 0.1176(3) 0.3957(4) 0.178(3) Uani 1 d . .
S1 S 0.5395(5) 0.1763(3) 0.2033(4) 0.177(3) Uani 1 d . .
S2 S 1.0486(4) 0.2696(3) 0.5757(3) 0.146(2) Uani 1 d D .
N1 N 0.5353(9) 0.2945(6) 0.4518(7) 0.072(3) Uani 1 d . .
N2 N 0.4343(11) 0.3483(7) 0.5116(7) 0.090(4) Uani 1 d D .
H2A H 0.4144(11) 0.3767(7) 0.5378(7) 0.109 Uiso 1 calc R .
N3 N 0.8174(9) 0.3058(6) 0.4092(8) 0.078(4) Uani 1 d . .
N4 N 0.9352(11) 0.3749(8) 0.4273(10) 0.117(5) Uani 1 d D .
H4A H 0.9669(11) 0.4068(8) 0.4429(10) 0.141 Uiso 1 calc R .
N5 N 0.6265(8) 0.1084(5) 0.5023(8) 0.070(3) Uani 1 d . .
N6 N 0.4921(11) 0.0944(6) 0.5532(9) 0.088(4) Uani 1 d D .
H6A H 0.4529(11) 0.0944(6) 0.5866(9) 0.106 Uiso 1 calc R .
N7 N 0.8281(8) 0.0665(6) 0.5706(8) 0.070(3) Uani 1 d . .
N8 N 0.8797(10) 0.0169(8) 0.6806(9) 0.104(5) Uani 1 d D .
H8A H 0.8934(10) 0.0093(8) 0.7289(9) 0.125 Uiso 1 calc R .
N9 N 0.7055(9) 0.3525(6) 0.5082(8) 0.081(4) Uani 1 d . .
N10 N 0.7430(9) 0.1569(6) 0.6330(6) 0.074(3) Uani 1 d . .
N11 N 0.6391(12) 0.2235(8) 0.3374(8) 0.077(5) Uani 1 d . .
N12 N 0.9085(9) 0.1844(6) 0.5453(8) 0.085(4) Uani 1 d . .
C1 C 0.6093(13) 0.3833(7) 0.5139(9) 0.098(5) Uani 1 d D .
H1A H 0.6110(13) 0.3980(7) 0.5656(9) 0.118 Uiso 1 calc R .
H1B H 0.6004(13) 0.4169(7) 0.4790(9) 0.118 Uiso 1 calc R .
C2 C 0.5256(13) 0.3414(9) 0.4941(10) 0.082(5) Uani 1 d . .
C3 C 0.4411(13) 0.2677(8) 0.4428(8) 0.075(5) Uani 1 d D .
C4 C 0.4091(12) 0.2168(8) 0.4049(9) 0.085(5) Uani 1 d D .
H4B H 0.4515(12) 0.1940(8) 0.3805(9) 0.102 Uiso 1 calc R .
C5 C 0.3095(14) 0.2000(8) 0.4042(10) 0.106(6) Uani 1 d D .
H5A H 0.2847(14) 0.1653(8) 0.3796(10) 0.127 Uiso 1 calc R .
C6 C 0.2492(14) 0.2356(11) 0.4402(13) 0.117(7) Uani 1 d D .
H6B H 0.1828(14) 0.2249(11) 0.4373(13) 0.140 Uiso 1 calc R .
C7 C 0.2817(15) 0.2859(10) 0.4802(11) 0.109(6) Uani 1 d D .
H7A H 0.2406(15) 0.3083(10) 0.5061(11) 0.131 Uiso 1 calc R .
C8 C 0.3791(13) 0.3010(8) 0.4793(10) 0.077(5) Uani 1 d D .
C9 C 0.7863(14) 0.3908(7) 0.4886(10) 0.109(6) Uani 1 d D .
H9A H 0.7581(14) 0.4246(7) 0.4587(10) 0.130 Uiso 1 calc R .
H9B H 0.8269(14) 0.4055(7) 0.5353(10) 0.130 Uiso 1 calc R .
C10 C 0.8475(14) 0.3560(11) 0.4445(10) 0.100(6) Uani 1 d D .
C11 C 0.8912(13) 0.2912(8) 0.3683(10) 0.080(5) Uani 1 d D .
C12 C 0.8974(12) 0.2450(9) 0.3227(10) 0.088(5) Uani 1 d D .
H12B H 0.8482(12) 0.2160(9) 0.3157(10) 0.106 Uiso 1 calc R .
C13 C 0.9782(14) 0.2411(8) 0.2862(9) 0.095(5) Uani 1 d D .
H13A H 0.9838(14) 0.2082(8) 0.2553(9) 0.114 Uiso 1 calc R .
C14 C 1.0496(17) 0.2826(12) 0.2931(13) 0.130(8) Uani 1 d D .
H14A H 1.1026(17) 0.2786(12) 0.2665(13) 0.156 Uiso 1 calc R .
C15 C 1.0447(13) 0.3306(11) 0.3391(14) 0.137(8) Uani 1 d D .
H15A H 1.0919(13) 0.3608(11) 0.3441(14) 0.165 Uiso 1 calc R .
C16 C 0.9632(14) 0.3315(11) 0.3786(12) 0.108(6) Uani 1 d D .
C17 C 0.6360(13) 0.1383(8) 0.6378(10) 0.101(6) Uani 1 d D .
H17A H 0.6368(13) 0.1084(8) 0.6774(10) 0.121 Uiso 1 calc R .
H17B H 0.5995(13) 0.1724(8) 0.6519(10) 0.121 Uiso 1 calc R .
C18 C 0.5852(14) 0.1142(7) 0.5633(11) 0.082(5) Uani 1 d D .
C19 C 0.5562(12) 0.0832(6) 0.4487(10) 0.070(4) Uani 1 d D .
C20 C 0.5573(11) 0.0677(6) 0.3759(11) 0.091(5) Uani 1 d D .
H20A H 0.6131(11) 0.0732(6) 0.3527(11) 0.109 Uiso 1 calc R .
C21 C 0.4639(18) 0.0409(7) 0.3338(10) 0.117(7) Uani 1 d D .
H21A H 0.4580(18) 0.0282(7) 0.2832(10) 0.140 Uiso 1 calc R .
C22 C 0.3825(12) 0.0361(9) 0.3776(19) 0.141(11) Uani 1 d D .
H22A H 0.3223(12) 0.0212(9) 0.3523(19) 0.169 Uiso 1 calc R .
C23 C 0.3874(20) 0.0504(11) 0.4466(13) 0.130(10) Uani 1 d D .
H23A H 0.3342(20) 0.0441(11) 0.4725(13) 0.156 Uiso 1 calc R .
C24 C 0.4714(13) 0.0749(8) 0.4816(14) 0.089(6) Uani 1 d D .
C25 C 0.8220(12) 0.1247(8) 0.6879(9) 0.098(5) Uani 1 d D .
H25A H 0.7986(12) 0.1156(8) 0.7356(9) 0.117 Uiso 1 calc R .
H25B H 0.8820(12) 0.1483(8) 0.6993(9) 0.117 Uiso 1 calc R .
C26 C 0.8412(11) 0.0666(9) 0.6444(12) 0.081(5) Uani 1 d D .
C27 C 0.8619(10) 0.0093(9) 0.5538(13) 0.071(4) Uani 1 d D .
C28 C 0.8668(10) -0.0163(8) 0.4871(12) 0.084(5) Uani 1 d D .
H28A H 0.8470(10) 0.0039(8) 0.4413(12) 0.101 Uiso 1 calc R .
C29 C 0.9019(12) -0.0738(9) 0.4872(13) 0.102(6) Uani 1 d D .
H29A H 0.9059(12) -0.0932(9) 0.4413(13) 0.123 Uiso 1 calc R .
C30 C 0.9314(12) -0.1022(8) 0.5574(18) 0.114(7) Uani 1 d D .
H30A H 0.9554(12) -0.1409(8) 0.5578(18) 0.137 Uiso 1 calc R .
C31 C 0.9258(13) -0.0741(12) 0.6275(13) 0.118(7) Uani 1 d D .
H31A H 0.9446(13) -0.0927(12) 0.6746(13) 0.142 Uiso 1 calc R .
C32 C 0.8904(13) -0.0170(9) 0.6211(16) 0.089(6) Uani 1 d D .
C33 C 0.7485(12) 0.3157(7) 0.5756(9) 0.093(5) Uani 1 d . .
H33A H 0.7391(12) 0.3362(7) 0.6222(9) 0.111 Uiso 1 calc R .
H33B H 0.8194(12) 0.3116(7) 0.5764(9) 0.111 Uiso 1 calc R .
C34 C 0.7022(11) 0.2541(7) 0.5753(9) 0.069(4) Uani 1 d . .
H34A H 0.6314(11) 0.2581(7) 0.5783(9) 0.083 Uiso 1 calc R .
C35 C 0.7544(10) 0.2207(7) 0.6463(8) 0.075(4) Uani 1 d . .
H35A H 0.8245(10) 0.2310(7) 0.6561(8) 0.090 Uiso 1 calc R .
H35B H 0.7255(10) 0.2319(7) 0.6908(8) 0.090 Uiso 1 calc R .
C36 C 0.6114(15) 0.2070(8) 0.2948(11) 0.073(6) Uani 1 d . .
C37 C 0.9645(11) 0.2167(8) 0.5570(11) 0.092(6) Uani 1 d . .
Cl3A Cl 1.0000 0.5000 0.5000 0.212(8) Uiso 0.60 d SPD .
Cl3B Cl 0.9376(23) 0.5166(13) 0.5275(16) 0.190(11) Uiso 0.25 d PD .
Cl3C Cl 0.7391(36) 0.5317(22) 0.5886(26) 0.199(19) Uiso 0.15 d P .
O2 O 0.8154(7) 0.0805(5) 0.2624(5) 0.093(3) Uani 1 d U .
O3A O 0.3891(23) 0.4651(12) 0.6024(16) 0.069(9) Uiso 0.40 d PD .
O3B O 0.4345(22) 0.4760(13) 0.5808(17) 0.057(9) Uiso 0.30 d PD .
O3C O 0.3609(27) 0.4611(16) 0.5691(22) 0.078(13) Uiso 0.30 d PD .
O3D O 0.5772(38) 0.5407(23) 0.6595(27) 0.104(17) Uiso 0.20 d P .
O4A O 0.3696(25) 0.1046(15) 0.6652(18) 0.113(12) Uiso 0.40 d PD .
O4B O 0.3109(40) 0.1605(27) 0.6612(33) 0.101(18) Uiso 0.20 d P .
O4C O 0.3371(52) 0.1877(34) 0.7034(43) 0.099(24) Uiso 0.15 d P .
O4D O 0.4116(27) 0.1178(17) 0.6902(21) 0.064(12) Uiso 0.25 d PD .
O5A O 1.0125(47) 0.0020(26) 0.8298(32) 0.118(19) Uiso 0.20 d PD .
O5B O 0.9260(38) -0.0128(20) 0.8275(22) 0.106(14) Uiso 0.25 d PD .
O5C O 0.7726(46) -0.1122(29) 0.8141(36) 0.092(20) Uiso 0.15 d P .
O5D O 0.7335(35) 0.0291(20) 0.8169(27) 0.051(14) Uiso 0.15 d PD .
O5E O 0.8357(35) -0.0197(19) 0.8303(23) 0.107(14) Uiso 0.25 d PD .
 
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 0.0678(14) 0.076(2) 0.084(2) -0.0106(13) 0.0204(12) -0.0056(13)
Fe2 0.0596(13) 0.0676(15) 0.086(2) -0.0147(13) 0.0203(11) -0.0074(12)
O1 0.071(6) 0.060(6) 0.064(6) -0.020(5) 0.020(5) -0.004(5)
Cl1 0.126(4) 0.120(4) 0.118(4) 0.016(3) 0.031(3) 0.004(3)
Cl2 0.134(5) 0.139(5) 0.263(8) 0.033(5) 0.036(5) -0.019(4)
S1 0.187(6) 0.217(7) 0.132(5) -0.029(5) 0.043(5) -0.070(6)
S2 0.106(4) 0.162(5) 0.178(6) -0.026(4) 0.042(4) -0.064(4)
N1 0.070(9) 0.067(9) 0.078(9) -0.005(8) 0.012(7) 0.000(8)
N2 0.085(10) 0.091(12) 0.099(10) 0.005(9) 0.026(9) 0.045(10)
N3 0.086(10) 0.070(10) 0.082(9) -0.016(8) 0.025(8) -0.023(8)
N4 0.071(10) 0.124(14) 0.160(16) 0.002(12) 0.032(10) -0.044(10)
N5 0.057(8) 0.070(9) 0.085(10) 0.000(8) 0.016(8) -0.005(7)
N6 0.060(9) 0.104(11) 0.108(12) 0.012(10) 0.032(9) -0.015(8)
N7 0.066(8) 0.069(10) 0.073(10) -0.002(8) 0.007(8) -0.004(7)
N8 0.106(11) 0.081(11) 0.124(13) -0.009(12) 0.011(10) 0.021(9)
N9 0.081(9) 0.064(9) 0.102(11) -0.013(8) 0.028(8) -0.004(8)
N10 0.088(9) 0.065(9) 0.067(8) -0.010(7) 0.009(7) -0.002(8)
N11 0.067(9) 0.099(13) 0.060(11) -0.037(9) 0.001(8) 0.008(8)
N12 0.046(8) 0.080(10) 0.128(12) -0.029(9) 0.010(8) -0.003(7)
C1 0.121(15) 0.093(14) 0.084(12) 0.007(10) 0.026(11) 0.009(14)
C2 0.075(13) 0.080(14) 0.087(13) -0.003(11) 0.003(10) -0.004(11)
C3 0.070(12) 0.084(14) 0.074(11) -0.001(10) 0.019(9) 0.026(12)
C4 0.064(11) 0.077(13) 0.119(14) 0.005(11) 0.029(10) 0.012(10)
C5 0.096(15) 0.086(14) 0.144(17) 0.007(12) 0.046(13) 0.017(12)
C6 0.066(12) 0.118(18) 0.164(20) 0.026(15) 0.013(13) -0.027(13)
C7 0.094(16) 0.108(17) 0.134(17) 0.022(14) 0.045(13) 0.018(14)
C8 0.067(12) 0.066(12) 0.099(13) -0.001(10) 0.013(10) -0.002(10)
C9 0.142(17) 0.084(13) 0.104(14) 0.004(11) 0.032(13) -0.045(13)
C10 0.091(14) 0.134(19) 0.082(13) -0.010(13) 0.030(11) -0.002(15)
C11 0.080(12) 0.067(13) 0.103(14) 0.006(11) 0.045(11) -0.015(11)
C12 0.061(11) 0.106(16) 0.102(14) 0.031(12) 0.029(10) 0.015(11)
C13 0.078(12) 0.096(15) 0.111(14) 0.029(11) 0.013(12) 0.016(12)
C14 0.101(17) 0.132(21) 0.170(22) 0.023(18) 0.063(15) 0.018(17)
C15 0.056(12) 0.150(23) 0.210(25) 0.025(19) 0.035(14) -0.023(14)
C16 0.080(14) 0.123(19) 0.130(18) 0.017(14) 0.041(13) 0.007(15)
C17 0.110(14) 0.093(13) 0.113(16) 0.020(12) 0.061(12) 0.009(12)
C18 0.089(14) 0.080(12) 0.080(14) 0.017(11) 0.023(12) -0.003(11)
C19 0.061(11) 0.070(11) 0.072(12) -0.008(10) -0.005(10) -0.018(9)
C20 0.074(12) 0.081(12) 0.111(15) 0.005(11) -0.002(11) -0.028(10)
C21 0.166(20) 0.060(12) 0.108(15) -0.005(11) -0.025(16) 0.004(14)
C22 0.036(11) 0.115(18) 0.260(32) 0.070(22) -0.011(16) -0.048(11)
C23 0.142(24) 0.150(21) 0.099(17) 0.009(17) 0.022(17) -0.003(17)
C24 0.055(12) 0.085(13) 0.120(18) -0.003(12) -0.007(12) -0.028(10)
C25 0.111(13) 0.111(15) 0.061(11) 0.017(11) -0.017(10) -0.003(12)
C26 0.063(10) 0.077(15) 0.097(16) -0.010(13) -0.006(10) -0.002(10)
C27 0.051(10) 0.071(14) 0.092(15) -0.006(14) 0.012(10) -0.010(9)
C28 0.079(11) 0.069(14) 0.113(16) 0.001(11) 0.043(10) 0.011(10)
C29 0.078(12) 0.075(15) 0.166(21) -0.006(14) 0.055(13) 0.001(11)
C30 0.083(13) 0.050(12) 0.218(26) 0.009(17) 0.049(16) 0.020(10)
C31 0.084(13) 0.133(22) 0.139(19) -0.025(17) 0.023(13) -0.014(14)
C32 0.079(12) 0.054(13) 0.134(21) -0.025(15) 0.018(13) 0.007(10)
C33 0.118(14) 0.087(13) 0.071(12) -0.011(11) 0.009(10) -0.005(12)
C34 0.063(9) 0.060(11) 0.085(12) -0.009(10) 0.010(9) -0.007(8)
C35 0.075(10) 0.086(13) 0.064(10) -0.018(10) 0.011(8) 0.008(10)
C36 0.096(16) 0.051(12) 0.091(16) 0.002(11) 0.067(14) 0.002(10)
C37 0.037(10) 0.107(16) 0.134(15) -0.032(13) 0.022(10) 0.002(10)
O2 0.107(8) 0.106(8) 0.070(6) -0.008(6) 0.032(6) 0.016(7)
 
_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 1.920(13) . ?
Fe1 O1 2.005(9) . ?
Fe1 N1 2.068(12) . ?
Fe1 N3 2.087(13) . ?
Fe1 N9 2.257(12) . ?
Fe1 Cl1 2.382(5) . ?
Fe2 N12 2.045(13) . ?
Fe2 O1 2.065(9) . ?
Fe2 N7 2.109(12) . ?
Fe2 N5 2.142(11) . ?
Fe2 Cl2 2.220(8) . ?
Fe2 N10 2.257(11) . ?
O1 C34 1.396(15) . ?
S1 C36 1.88(2) . ?
S2 C37 1.65(2) . ?
N1 C2 1.31(2) . ?
N1 C3 1.40(2) . ?
N2 C2 1.34(2) . ?
N2 C8 1.37(2) . ?
N3 C10 1.32(2) . ?
N3 C11 1.37(2) . ?
N4 C10 1.35(2) . ?
N4 C16 1.40(2) . ?
N5 C18 1.30(2) . ?
N5 C19 1.35(2) . ?
N6 C24 1.32(2) . ?
N6 C18 1.33(2) . ?
N7 C26 1.29(2) . ?
N7 C27 1.41(2) . ?
N8 C32 1.33(2) . ?
N8 C26 1.35(2) . ?
N9 C9 1.48(2) . ?
N9 C33 1.49(2) . ?
N9 C1 1.50(2) . ?
N10 C35 1.46(2) . ?
N10 C25 1.51(2) . ?
N10 C17 1.53(2) . ?
N11 C36 0.87(2) . ?
N12 C37 1.05(2) . ?
C1 C2 1.48(2) . ?
C3 C4 1.36(2) . ?
C3 C8 1.37(2) . ?
C4 C5 1.41(2) . ?
C5 C6 1.38(2) . ?
C6 C7 1.37(2) . ?
C7 C8 1.37(2) . ?
C9 C10 1.46(2) . ?
C11 C12 1.33(2) . ?
C11 C16 1.33(2) . ?
C12 C13 1.37(2) . ?
C13 C14 1.34(2) . ?
C14 C15 1.36(3) . ?
C15 C16 1.41(2) . ?
C17 C18 1.48(2) . ?
C19 C20 1.34(2) . ?
C19 C24 1.39(2) . ?
C20 C21 1.49(2) . ?
C21 C22 1.46(3) . ?
C22 C23 1.25(3) . ?
C23 C24 1.33(2) . ?
C25 C26 1.56(2) . ?
C27 C28 1.32(2) . ?
C27 C32 1.33(2) . ?
C28 C29 1.38(2) . ?
C29 C30 1.39(2) . ?
C30 C31 1.40(2) . ?
C31 C32 1.37(2) . ?
C33 C34 1.52(2) . ?
C34 C35 1.53(2) . ?
 
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 O1 98.1(6) . . ?
N11 Fe1 N1 101.8(6) . . ?
O1 Fe1 N1 89.0(4) . . ?
N11 Fe1 N3 103.6(6) . . ?
O1 Fe1 N3 92.4(4) . . ?
N1 Fe1 N3 154.1(6) . . ?
N11 Fe1 N9 179.0(6) . . ?
O1 Fe1 N9 81.5(4) . . ?
N1 Fe1 N9 77.3(5) . . ?
N3 Fe1 N9 77.3(5) . . ?
N11 Fe1 Cl1 93.4(5) . . ?
O1 Fe1 Cl1 168.4(3) . . ?
N1 Fe1 Cl1 87.0(3) . . ?
N3 Fe1 Cl1 86.6(4) . . ?
N9 Fe1 Cl1 87.0(4) . . ?
N12 Fe2 O1 87.2(4) . . ?
N12 Fe2 N7 89.8(5) . . ?
O1 Fe2 N7 154.3(5) . . ?
N12 Fe2 N5 167.5(6) . . ?
O1 Fe2 N5 89.0(4) . . ?
N7 Fe2 N5 88.5(4) . . ?
N12 Fe2 Cl2 97.1(4) . . ?
O1 Fe2 Cl2 108.1(3) . . ?
N7 Fe2 Cl2 97.6(5) . . ?
N5 Fe2 Cl2 95.4(4) . . ?
N12 Fe2 N10 88.6(5) . . ?
O1 Fe2 N10 79.1(4) . . ?
N7 Fe2 N10 75.4(5) . . ?
N5 Fe2 N10 79.0(5) . . ?
Cl2 Fe2 N10 170.9(4) . . ?
C34 O1 Fe1 113.3(8) . . ?
C34 O1 Fe2 114.7(8) . . ?
Fe1 O1 Fe2 131.9(4) . . ?
C2 N1 C3 103.4(14) . . ?
C2 N1 Fe1 117.1(12) . . ?
C3 N1 Fe1 139.3(12) . . ?
C2 N2 C8 106.3(14) . . ?
C10 N3 C11 104.8(14) . . ?
C10 N3 Fe1 114.2(13) . . ?
C11 N3 Fe1 139.7(12) . . ?
C10 N4 C16 105.2(16) . . ?
C18 N5 C19 105.5(14) . . ?
C18 N5 Fe2 114.8(12) . . ?
C19 N5 Fe2 139.5(12) . . ?
C24 N6 C18 106.7(15) . . ?
C26 N7 C27 102.6(15) . . ?
C26 N7 Fe2 118.1(14) . . ?
C27 N7 Fe2 139.2(14) . . ?
C32 N8 C26 100.8(17) . . ?
C9 N9 C33 107.5(12) . . ?
C9 N9 C1 116.0(14) . . ?
C33 N9 C1 115.8(12) . . ?
C9 N9 Fe1 108.0(9) . . ?
C33 N9 Fe1 101.7(9) . . ?
C1 N9 Fe1 106.7(9) . . ?
C35 N10 C25 108.9(12) . . ?
C35 N10 C17 109.7(12) . . ?
C25 N10 C17 114.7(12) . . ?
C35 N10 Fe2 104.0(8) . . ?
C25 N10 Fe2 108.9(9) . . ?
C17 N10 Fe2 110.1(9) . . ?
C36 N11 Fe1 159.3(27) . . ?
C37 N12 Fe2 162.0(16) . . ?
C2 C1 N9 109.8(14) . . ?
N1 C2 N2 114.2(16) . . ?
N1 C2 C1 120.0(17) . . ?
N2 C2 C1 125.6(19) . . ?
C4 C3 C8 121.3(18) . . ?
C4 C3 N1 129.0(15) . . ?
C8 C3 N1 109.7(16) . . ?
C3 C4 C5 117.4(16) . . ?
C6 C5 C4 119.3(18) . . ?
C7 C6 C5 123.5(18) . . ?
C6 C7 C8 115.5(18) . . ?
C3 C8 N2 106.3(16) . . ?
C3 C8 C7 122.9(18) . . ?
N2 C8 C7 130.8(19) . . ?
C10 C9 N9 109.0(15) . . ?
N3 C10 N4 112.3(17) . . ?
N3 C10 C9 123.4(18) . . ?
N4 C10 C9 123.9(22) . . ?
C12 C11 C16 119.9(20) . . ?
C12 C11 N3 129.3(18) . . ?
C16 C11 N3 110.7(18) . . ?
C11 C12 C13 118.3(18) . . ?
C14 C13 C12 122.8(20) . . ?
C13 C14 C15 120.1(21) . . ?
C14 C15 C16 115.4(21) . . ?
C11 C16 N4 106.9(17) . . ?
C11 C16 C15 123.3(23) . . ?
N4 C16 C15 129.4(23) . . ?
C18 C17 N10 111.1(13) . . ?
N5 C18 N6 112.9(16) . . ?
N5 C18 C17 124.6(17) . . ?
N6 C18 C17 122.5(18) . . ?
C20 C19 N5 131.5(16) . . ?
C20 C19 C24 120.6(17) . . ?
N5 C19 C24 107.8(16) . . ?
C19 C20 C21 116.2(16) . . ?
C22 C21 C20 115.4(17) . . ?
C23 C22 C21 125.1(22) . . ?
C22 C23 C24 117.5(26) . . ?
N6 C24 C23 127.8(22) . . ?
N6 C24 C19 107.1(16) . . ?
C23 C24 C19 125.1(22) . . ?
N10 C25 C26 104.2(13) . . ?
N7 C26 N8 117.1(17) . . ?
N7 C26 C25 119.7(18) . . ?
N8 C26 C25 123.0(18) . . ?
C28 C27 C32 123.5(20) . . ?
C28 C27 N7 130.5(21) . . ?
C32 C27 N7 106.0(18) . . ?
C27 C28 C29 118.5(18) . . ?
C28 C29 C30 118.7(19) . . ?
C29 C30 C31 121.8(19) . . ?
C32 C31 C30 114.9(21) . . ?
N8 C32 C27 113.5(20) . . ?
N8 C32 C31 123.9(26) . . ?
C27 C32 C31 122.6(23) . . ?
N9 C33 C34 113.3(13) . . ?
O1 C34 C33 105.9(12) . . ?
O1 C34 C35 115.2(12) . . ?
C33 C34 C35 108.0(13) . . ?
N10 C35 C34 109.2(12) . . ?
N11 C36 S1 173.8(27) . . ?
N12 C37 S2 177.5(16) . . ?
 
_refine_diff_density_max    0.587
_refine_diff_density_min   -0.482
_refine_diff_density_rms    0.104

#=END

 
data_complex9
 
_audit_creation_method            SHELXL
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_formula_moiety          ?
_chemical_formula_structural      ?
_chemical_formula_analytical      ?
_chemical_formula_sum             'C35 H39 Fe2 N23 O7'
_chemical_formula_weight          1005.59
_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    C2/c
 
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, y, -z+1/2'
 'x+1/2, y+1/2, z'
 '-x+1/2, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y, z-1/2'
 '-x+1/2, -y+1/2, -z'
 'x+1/2, -y+1/2, z-1/2'
 
_cell_length_a                    21.338(4)
_cell_length_b                    15.685(3)
_cell_length_c                    28.017(6)
_cell_angle_alpha                 90.00
_cell_angle_beta                  102.68(3)
_cell_angle_gamma                 90.00
_cell_volume                      9148.4(32)
_cell_formula_units_Z             8
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used     25
_cell_measurement_theta_min       17.20
_cell_measurement_theta_max       25.28
 
_exptl_crystal_description        'block'
_exptl_crystal_colour             'red wine'
_exptl_crystal_size_max           0.55
_exptl_crystal_size_mid           0.35
_exptl_crystal_size_min           0.30
_exptl_crystal_density_meas       not_measured
_exptl_crystal_density_diffrn     1.460
_exptl_crystal_density_method     ?
_exptl_crystal_F_000              4144
_exptl_absorpt_coefficient_mu     0.707
_exptl_absorpt_correction_type    'empirical'
_exptl_absorpt_correction_T_min   0.780
_exptl_absorpt_correction_T_max   0.998
 
_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        'NONIUS CAD4'
_diffrn_measurement_method        omega
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             9175
_diffrn_reflns_av_R_equivalents   0.0875
_diffrn_reflns_av_sigmaI/netI     0.2670
_diffrn_reflns_limit_h_min        -26
_diffrn_reflns_limit_h_max        25
_diffrn_reflns_limit_k_min        0
_diffrn_reflns_limit_k_max        19
_diffrn_reflns_limit_l_min        0
_diffrn_reflns_limit_l_max        34
_diffrn_reflns_theta_min          1.63
_diffrn_reflns_theta_max          25.99
_reflns_number_total              8980
_reflns_number_observed           1763
_reflns_observed_criterion        >2sigma(I)
 
_computing_data_collection        'NONIUS CAD4'
_computing_cell_refinement        'NONIUS CAD4'
_computing_data_reduction         'NRCSDP DATRD2'
_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 9 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^)+(0.1178P)^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     calculated
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_number_reflns          8971
_refine_ls_number_parameters      612
_refine_ls_number_restraints      20
_refine_ls_R_factor_all           0.3903
_refine_ls_R_factor_obs           0.0828
_refine_ls_wR_factor_all          0.3346
_refine_ls_wR_factor_obs          0.1944
_refine_ls_goodness_of_fit_all    1.060
_refine_ls_goodness_of_fit_obs    1.646
_refine_ls_restrained_S_all       1.096
_refine_ls_restrained_S_obs       1.636
_refine_ls_shift/esd_max          0.219
_refine_ls_shift/esd_mean         0.020
 
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 0.19524(8) 0.56943(13) 0.26458(6) 0.1103(8) Uani 1 d . .
Fe2 Fe 0.32297(7) 0.58410(13) 0.37440(6) 0.1096(8) Uani 1 d . .
O1 O 0.2729(3) 0.6253(6) 0.3090(3) 0.110(3) Uani 1 d . .
N1 N 0.1354(5) 0.6688(9) 0.2739(5) 0.113(4) Uani 1 d . .
N2 N 0.1057(7) 0.8089(9) 0.2627(5) 0.126(4) Uani 1 d . .
H2A H 0.1039(7) 0.8602(9) 0.2517(5) 0.189 Uiso 1 calc R .
N3 N 0.1368(5) 0.5436(8) 0.1952(4) 0.117(4) Uani 1 d . .
N4 N 0.1182(7) 0.5523(9) 0.1133(4) 0.140(4) Uani 1 d . .
H4A H 0.1230(7) 0.5671(9) 0.0848(4) 0.210 Uiso 1 calc R .
N5 N 0.2677(5) 0.6615(10) 0.4074(3) 0.101(3) Uani 1 d . .
N6 N 0.2367(8) 0.7913(8) 0.4258(4) 0.119(4) Uani 1 d D .
H6A H 0.2356(8) 0.8460(8) 0.4275(4) 0.178 Uiso 1 calc R .
N7 N 0.3935(5) 0.5974(8) 0.4394(4) 0.112(4) Uani 1 d . .
N8 N 0.4824(5) 0.6562(9) 0.4817(6) 0.129(4) Uani 1 d . .
H8A H 0.5159(5) 0.6881(9) 0.4881(6) 0.194 Uiso 1 calc R .
N9 N 0.2190(6) 0.6750(9) 0.2136(4) 0.128(4) Uani 1 d . .
N10 N 0.3674(5) 0.7130(9) 0.3685(4) 0.133(4) Uani 1 d . .
N11 N 0.1563(6) 0.4982(9) 0.3043(5) 0.122(5) Uani 1 d . .
N12 N 0.1629(5) 0.4314(11) 0.3180(5) 0.112(4) Uani 1 d . .
N13 N 0.1686(8) 0.3589(10) 0.3316(6) 0.173(6) Uani 1 d D .
N14 N 0.2541(9) 0.4782(13) 0.2492(5) 0.135(6) Uani 1 d . .
N15 N 0.2572(6) 0.4451(10) 0.2249(6) 0.110(5) Uani 1 d . .
N16 N 0.2579(10) 0.4101(13) 0.1882(7) 0.255(10) Uani 1 d D .
N17 N 0.2880(6) 0.4823(9) 0.3880(5) 0.115(4) Uani 1 d . .
N18 N 0.3081(8) 0.4082(13) 0.3918(4) 0.151(7) Uani 1 d . .
N19 N 0.3291(12) 0.3372(12) 0.3962(8) 0.235(10) Uani 1 d . .
N20 N 0.3912(5) 0.5342(10) 0.3443(4) 0.146(5) Uani 1 d . .
N21 N 0.3998(5) 0.5037(8) 0.3102(5) 0.118(4) Uani 1 d . .
N22 N 0.4137(6) 0.4774(10) 0.2749(6) 0.169(5) Uani 1 d D .
C1 C 0.1773(7) 0.7463(11) 0.2103(5) 0.134(5) Uani 1 d . .
H1A H 0.1476(7) 0.7464(11) 0.1786(5) 0.201 Uiso 1 calc R .
H1B H 0.2022(7) 0.7985(11) 0.2132(5) 0.201 Uiso 1 calc R .
C2 C 0.1405(7) 0.7429(15) 0.2498(6) 0.114(5) Uani 1 d . .
C3 C 0.0917(7) 0.6893(15) 0.3054(5) 0.102(4) Uani 1 d D .
C4 C 0.0658(7) 0.6400(9) 0.3370(5) 0.110(4) Uani 1 d D .
H4B H 0.0756(7) 0.5826(9) 0.3427(5) 0.166 Uiso 1 calc R .
C5 C 0.0228(7) 0.6847(15) 0.3598(4) 0.118(5) Uani 1 d D .
H5A H 0.0043(7) 0.6540(15) 0.3816(4) 0.177 Uiso 1 calc R .
C6 C 0.0059(8) 0.7686(14) 0.3532(7) 0.137(6) Uani 1 d D .
H6B H -0.0231(8) 0.7923(14) 0.3699(7) 0.205 Uiso 1 calc R .
C7 C 0.0320(8) 0.8182(12) 0.3216(7) 0.138(6) Uani 1 d D .
H7A H 0.0225(8) 0.8758(12) 0.3168(7) 0.207 Uiso 1 calc R .
C8 C 0.0731(8) 0.7764(18) 0.2978(6) 0.119(5) Uani 1 d D .
C9 C 0.2131(8) 0.6364(12) 0.1649(5) 0.153(6) Uani 1 d D .
H9A H 0.2515(8) 0.6041(12) 0.1634(5) 0.229 Uiso 1 calc R .
H9B H 0.2067(8) 0.6799(12) 0.1397(5) 0.229 Uiso 1 calc R .
C10 C 0.1558(8) 0.5787(11) 0.1584(5) 0.125(5) Uani 1 d . .
C11 C 0.0839(7) 0.4918(10) 0.1742(6) 0.114(5) Uani 1 d D .
C12 C 0.0457(7) 0.4451(10) 0.1957(6) 0.127(5) Uani 1 d D .
H12A H 0.0528(7) 0.4402(10) 0.2296(6) 0.191 Uiso 1 calc R .
C13 C -0.0038(7) 0.4055(9) 0.1657(7) 0.154(6) Uani 1 d D .
H13A H -0.0314(7) 0.3713(9) 0.1788(7) 0.231 Uiso 1 calc R .
C14 C -0.0140(10) 0.4154(15) 0.1150(8) 0.177(9) Uani 1 d D .
H14B H -0.0505(10) 0.3900(15) 0.0962(8) 0.265 Uiso 1 calc R .
C15 C 0.0234(11) 0.4575(16) 0.0913(8) 0.181(9) Uani 1 d D .
H15A H 0.0176(11) 0.4594(16) 0.0575(8) 0.271 Uiso 1 calc R .
C16 C 0.0719(9) 0.4981(14) 0.1235(6) 0.148(7) Uani 1 d D .
C17 C 0.3368(7) 0.7809(10) 0.3910(5) 0.139(6) Uani 1 d . .
H17B H 0.3230(7) 0.8265(10) 0.3677(5) 0.208 Uiso 1 calc R .
H17C H 0.3669(7) 0.8042(10) 0.4190(5) 0.208 Uiso 1 calc R .
C18 C 0.2797(9) 0.7427(14) 0.4069(5) 0.117(5) Uani 1 d D .
C19 C 0.2142(7) 0.6571(14) 0.4306(4) 0.097(4) Uani 1 d D .
C20 C 0.1854(7) 0.5809(12) 0.4411(4) 0.114(5) Uani 1 d D .
H20B H 0.1985(7) 0.5272(12) 0.4332(4) 0.170 Uiso 1 calc R .
C21 C 0.1341(7) 0.5942(13) 0.4652(4) 0.122(5) Uani 1 d D .
H21A H 0.1121(7) 0.5480(13) 0.4744(4) 0.183 Uiso 1 calc R .
C22 C 0.1171(8) 0.6777(18) 0.4748(5) 0.146(7) Uani 1 d D .
H22A H 0.0827(8) 0.6837(18) 0.4899(5) 0.219 Uiso 1 calc R .
C23 C 0.1448(9) 0.7499(13) 0.4645(6) 0.137(6) Uani 1 d D .
H23A H 0.1317(9) 0.8039(13) 0.4719(6) 0.205 Uiso 1 calc R .
C24 C 0.1961(9) 0.7350(15) 0.4413(5) 0.111(6) Uani 1 d D .
C25 C 0.4353(6) 0.7044(10) 0.3959(6) 0.144(5) Uani 1 d D .
H25A H 0.4606(6) 0.6763(10) 0.3757(6) 0.216 Uiso 1 calc R .
H25B H 0.4537(6) 0.7602(10) 0.4049(6) 0.216 Uiso 1 calc R .
C26 C 0.4355(7) 0.6558(11) 0.4379(6) 0.115(5) Uani 1 d . .
C27 C 0.4092(7) 0.5562(12) 0.4863(5) 0.116(5) Uani 1 d D .
C28 C 0.3793(7) 0.4925(11) 0.5071(6) 0.133(5) Uani 1 d D .
H28A H 0.3417(7) 0.4670(11) 0.4901(6) 0.199 Uiso 1 calc R .
C29 C 0.4073(7) 0.4685(11) 0.5540(5) 0.153(6) Uani 1 d D .
H29A H 0.3891(7) 0.4251(11) 0.5690(5) 0.230 Uiso 1 calc R .
C30 C 0.4636(8) 0.5093(13) 0.5794(5) 0.150(7) Uani 1 d D .
H30A H 0.4812(8) 0.4930(13) 0.6115(5) 0.225 Uiso 1 calc R .
C31 C 0.4939(6) 0.5733(13) 0.5582(6) 0.139(6) Uani 1 d D .
H31A H 0.5319(6) 0.5986(13) 0.5747(6) 0.208 Uiso 1 calc R .
C32 C 0.4654(6) 0.5959(11) 0.5131(6) 0.120(5) Uani 1 d D .
C33 C 0.2885(7) 0.6947(9) 0.2374(5) 0.141(5) Uani 1 d . .
H33A H 0.3163(7) 0.6487(9) 0.2316(5) 0.212 Uiso 1 calc R .
H33B H 0.3021(7) 0.7470(9) 0.2242(5) 0.212 Uiso 1 calc R .
C34 C 0.2912(6) 0.7040(10) 0.2907(4) 0.117(4) Uani 1 d . .
H34A H 0.2620(6) 0.7494(10) 0.2961(4) 0.175 Uiso 1 calc R .
C35 C 0.3607(6) 0.7268(10) 0.3163(5) 0.145(5) Uani 1 d . .
H35A H 0.3908(6) 0.6910(10) 0.3040(5) 0.217 Uiso 1 calc R .
H35B H 0.3697(6) 0.7858(10) 0.3100(5) 0.217 Uiso 1 calc R .
N23 N 0.0835(9) 0.6698(12) 0.0097(6) 0.141(5) Uani 1 d . .
O2 O 0.0928(7) 0.7346(12) -0.0163(6) 0.247(7) Uani 1 d D .
O3 O 0.0472(12) 0.6746(22) 0.0304(9) 0.427(21) Uani 1 d . .
O4 O 0.1346(12) 0.6154(12) 0.0234(6) 0.315(11) Uani 1 d D .
O5 O 0.2417(6) 0.9660(7) 0.4214(4) 0.198(4) Uani 1 d DU .
O6A O 0.1378(9) 1.0220(12) 0.3334(7) 0.172(7) Uiso 0.50 d PD .
O6B O 0.0415(23) 1.1280(32) 0.3117(18) 0.161(17) Uiso 0.20 d P .
O6C O 0.0746(15) 1.1819(21) 0.3424(12) 0.159(11) Uiso 0.30 d P .
O7A O 0.2420(21) 0.6236(31) 0.0487(18) 0.208(19) Uiso 0.30 d PD .
O7B O 0.2551(17) 0.6213(25) 0.0223(14) 0.230(17) Uiso 0.40 d PD .
O7C O 0.1742(19) 0.7525(26) -0.0761(15) 0.217(16) Uiso 0.30 d PD .
 
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 0.0888(11) 0.156(2) 0.0802(11) 0.0064(12) 0.0062(9) 0.0027(13)
Fe2 0.0806(11) 0.150(2) 0.0919(12) -0.0162(12) 0.0055(9) -0.0029(12)
O1 0.083(5) 0.153(8) 0.087(5) 0.006(5) 0.003(4) -0.023(5)
N1 0.098(8) 0.141(13) 0.088(7) 0.008(8) -0.006(6) 0.005(8)
N2 0.120(9) 0.131(12) 0.104(9) 0.020(9) -0.023(7) 0.011(10)
N3 0.095(8) 0.171(11) 0.079(7) 0.021(8) 0.005(6) 0.007(8)
N4 0.137(10) 0.194(13) 0.078(9) 0.015(8) 0.002(8) 0.045(10)
N5 0.083(8) 0.134(12) 0.080(6) 0.004(8) 0.004(5) -0.033(8)
N6 0.125(10) 0.106(12) 0.111(8) -0.001(8) -0.002(7) -0.008(10)
N7 0.078(7) 0.147(10) 0.108(9) -0.030(8) 0.015(6) -0.018(7)
N8 0.069(7) 0.165(12) 0.143(10) -0.044(10) 0.000(8) -0.004(7)
N9 0.128(10) 0.170(12) 0.088(9) 0.007(8) 0.027(7) 0.015(9)
N10 0.096(8) 0.212(13) 0.096(8) -0.017(8) 0.032(7) 0.006(8)
N11 0.113(8) 0.102(11) 0.141(10) 0.038(9) 0.008(7) 0.005(9)
N12 0.101(8) 0.110(13) 0.127(11) -0.007(12) 0.027(7) 0.005(13)
N13 0.157(11) 0.155(14) 0.194(14) -0.018(13) 0.011(10) -0.003(13)
N14 0.114(9) 0.207(21) 0.075(10) -0.022(9) 0.000(8) 0.031(11)
N15 0.071(6) 0.133(14) 0.125(16) -0.052(11) 0.022(10) 0.029(7)
N16 0.262(19) 0.251(20) 0.226(20) -0.078(15) -0.005(16) 0.090(15)
N17 0.111(8) 0.116(12) 0.110(8) -0.009(9) 0.003(6) -0.010(10)
N18 0.185(18) 0.158(18) 0.088(8) -0.008(15) -0.017(9) -0.077(16)
N19 0.330(24) 0.147(16) 0.199(16) 0.001(15) -0.006(14) 0.000(17)
N20 0.114(8) 0.228(14) 0.091(8) -0.061(9) 0.008(7) 0.013(8)
N21 0.075(7) 0.158(12) 0.109(10) -0.052(9) -0.006(8) 0.007(7)
N22 0.129(9) 0.213(15) 0.162(12) -0.076(11) 0.026(9) -0.008(9)
C1 0.127(11) 0.178(17) 0.107(11) 0.021(11) 0.045(10) 0.000(12)
C2 0.100(10) 0.113(15) 0.108(12) 0.004(13) -0.023(9) 0.019(11)
C3 0.082(9) 0.123(16) 0.088(11) -0.001(11) -0.011(9) 0.002(11)
C4 0.098(9) 0.142(13) 0.085(9) 0.014(10) 0.004(8) -0.028(11)
C5 0.080(9) 0.194(20) 0.084(8) -0.043(12) 0.024(7) -0.042(11)
C6 0.112(12) 0.109(15) 0.174(18) -0.038(14) 0.000(11) -0.001(12)
C7 0.106(12) 0.141(18) 0.156(15) -0.026(14) 0.006(10) 0.018(12)
C8 0.090(11) 0.150(22) 0.099(13) -0.009(13) -0.014(10) 0.004(13)
C9 0.136(13) 0.216(18) 0.103(12) 0.017(12) 0.018(10) 0.028(13)
C10 0.123(12) 0.163(14) 0.080(10) 0.008(11) 0.000(10) 0.030(11)
C11 0.075(10) 0.135(13) 0.121(14) -0.009(11) -0.004(10) 0.014(10)
C12 0.075(9) 0.147(13) 0.138(12) -0.024(11) -0.022(9) 0.005(9)
C13 0.104(11) 0.169(15) 0.172(16) -0.047(13) -0.003(11) 0.025(10)
C14 0.152(19) 0.218(23) 0.126(18) -0.045(16) -0.043(13) 0.052(16)
C15 0.150(18) 0.235(26) 0.127(17) -0.054(17) -0.034(14) 0.076(16)
C16 0.123(13) 0.227(21) 0.076(11) -0.009(12) -0.014(11) 0.053(14)
C17 0.098(10) 0.168(16) 0.152(13) 0.000(11) 0.030(9) -0.070(11)
C18 0.125(14) 0.100(15) 0.110(10) -0.028(11) -0.007(9) 0.029(14)
C19 0.088(11) 0.114(16) 0.073(8) 0.005(10) -0.021(8) -0.024(12)
C20 0.096(9) 0.166(17) 0.068(7) -0.030(10) -0.005(7) 0.026(11)
C21 0.111(11) 0.178(18) 0.076(8) -0.028(9) 0.020(8) -0.015(11)
C22 0.124(14) 0.203(21) 0.108(11) -0.053(14) 0.016(9) 0.054(16)
C23 0.120(14) 0.145(18) 0.136(13) -0.022(13) 0.007(11) 0.014(13)
C24 0.127(15) 0.105(17) 0.089(9) -0.042(10) 0.000(9) 0.054(14)
C25 0.106(12) 0.190(16) 0.123(12) 0.009(11) -0.002(9) -0.023(10)
C26 0.078(10) 0.135(15) 0.128(14) -0.037(12) 0.013(10) 0.009(10)
C27 0.093(11) 0.169(16) 0.077(10) -0.045(11) -0.001(8) 0.036(11)
C28 0.107(11) 0.182(17) 0.110(13) -0.027(11) 0.023(10) 0.009(11)
C29 0.128(12) 0.235(18) 0.082(9) -0.004(11) -0.009(9) 0.036(12)
C30 0.112(13) 0.247(22) 0.083(10) -0.032(12) 0.005(10) 0.038(13)
C31 0.077(9) 0.229(20) 0.099(12) -0.064(13) -0.007(9) 0.031(12)
C32 0.078(9) 0.153(15) 0.117(12) -0.032(12) -0.008(10) -0.007(10)
C33 0.141(12) 0.189(15) 0.095(10) -0.009(9) 0.028(9) -0.050(11)
C34 0.112(10) 0.161(14) 0.076(9) -0.003(9) 0.016(7) -0.034(9)
C35 0.130(12) 0.199(15) 0.109(11) -0.009(10) 0.031(9) -0.067(10)
N23 0.157(14) 0.161(15) 0.102(10) -0.009(10) 0.024(10) -0.011(12)
O2 0.193(12) 0.317(20) 0.225(15) 0.064(14) 0.034(11) 0.028(13)
O3 0.287(25) 0.662(53) 0.326(29) 0.226(31) 0.051(20) 0.072(28)
O4 0.448(30) 0.291(20) 0.212(16) 0.047(13) 0.084(18) 0.127(21)
O5 0.241(11) 0.175(9) 0.205(10) 0.019(8) 0.111(9) 0.003(8)
 
_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 1.893(13) . ?
Fe1 N14 2.01(2) . ?
Fe1 O1 2.039(7) . ?
Fe1 N1 2.068(12) . ?
Fe1 N3 2.106(10) . ?
Fe1 N9 2.315(11) . ?
Fe2 N17 1.838(14) . ?
Fe2 N20 1.996(13) . ?
Fe2 O1 2.014(7) . ?
Fe2 N5 2.049(12) . ?
Fe2 N7 2.103(10) . ?
Fe2 N10 2.255(12) . ?
O1 C34 1.423(13) . ?
N1 C2 1.36(2) . ?
N1 C3 1.45(2) . ?
N2 C2 1.37(2) . ?
N2 C8 1.42(2) . ?
N3 C10 1.31(2) . ?
N3 C11 1.41(2) . ?
N4 C16 1.38(2) . ?
N4 C10 1.40(2) . ?
N5 C18 1.30(2) . ?
N5 C19 1.43(2) . ?
N6 C24 1.37(2) . ?
N6 C18 1.39(2) . ?
N7 C26 1.289(15) . ?
N7 C27 1.44(2) . ?
N8 C32 1.39(2) . ?
N8 C26 1.40(2) . ?
N9 C1 1.42(2) . ?
N9 C9 1.47(2) . ?
N9 C33 1.518(14) . ?
N10 C35 1.455(14) . ?
N10 C17 1.46(2) . ?
N10 C25 1.490(15) . ?
N11 N12 1.115(13) . ?
N12 N13 1.196(14) . ?
N14 N15 0.871(13) . ?
N15 N16 1.17(2) . ?
N17 N18 1.24(2) . ?
N18 N19 1.20(2) . ?
N20 N21 1.117(12) . ?
N21 N22 1.171(13) . ?
C1 C2 1.49(2) . ?
C3 C4 1.38(2) . ?
C3 C8 1.43(2) . ?
C4 C5 1.41(2) . ?
C5 C6 1.37(2) . ?
C6 C7 1.38(2) . ?
C7 C8 1.38(2) . ?
C9 C10 1.50(2) . ?
C11 C12 1.33(2) . ?
C11 C16 1.39(2) . ?
C12 C13 1.35(2) . ?
C13 C14 1.40(2) . ?
C14 C15 1.32(2) . ?
C15 C16 1.37(2) . ?
C17 C18 1.51(2) . ?
C19 C24 1.33(2) . ?
C19 C20 1.41(2) . ?
C20 C21 1.42(2) . ?
C21 C22 1.40(2) . ?
C22 C23 1.34(2) . ?
C23 C24 1.41(2) . ?
C25 C26 1.40(2) . ?
C27 C28 1.38(2) . ?
C27 C32 1.41(2) . ?
C28 C29 1.37(2) . ?
C29 C30 1.41(2) . ?
C30 C31 1.40(2) . ?
C31 C32 1.32(2) . ?
C33 C34 1.489(14) . ?
C34 C35 1.540(15) . ?
N23 O3 1.07(2) . ?
N23 O2 1.29(2) . ?
N23 O4 1.37(2) . ?
 
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 N14 94.7(7) . . ?
N11 Fe1 O1 107.3(5) . . ?
N14 Fe1 O1 88.5(5) . . ?
N11 Fe1 N1 90.4(6) . . ?
N14 Fe1 N1 174.4(7) . . ?
O1 Fe1 N1 92.3(4) . . ?
N11 Fe1 N3 100.5(6) . . ?
N14 Fe1 N3 86.4(5) . . ?
O1 Fe1 N3 152.1(5) . . ?
N1 Fe1 N3 90.3(4) . . ?
N11 Fe1 N9 165.7(5) . . ?
N14 Fe1 N9 98.3(7) . . ?
O1 Fe1 N9 79.1(4) . . ?
N1 Fe1 N9 76.4(6) . . ?
N3 Fe1 N9 74.6(5) . . ?
N17 Fe2 N20 96.6(6) . . ?
N17 Fe2 O1 108.0(5) . . ?
N20 Fe2 O1 91.8(4) . . ?
N17 Fe2 N5 96.9(6) . . ?
N20 Fe2 N5 165.7(6) . . ?
O1 Fe2 N5 88.7(3) . . ?
N17 Fe2 N7 98.8(5) . . ?
N20 Fe2 N7 87.5(4) . . ?
O1 Fe2 N7 153.1(5) . . ?
N5 Fe2 N7 85.7(3) . . ?
N17 Fe2 N10 172.3(5) . . ?
N20 Fe2 N10 87.9(5) . . ?
O1 Fe2 N10 78.1(4) . . ?
N5 Fe2 N10 78.1(5) . . ?
N7 Fe2 N10 75.0(5) . . ?
C34 O1 Fe2 118.2(6) . . ?
C34 O1 Fe1 113.8(6) . . ?
Fe2 O1 Fe1 127.9(5) . . ?
C2 N1 C3 104.2(14) . . ?
C2 N1 Fe1 117.5(14) . . ?
C3 N1 Fe1 137.8(16) . . ?
C2 N2 C8 106.8(16) . . ?
C10 N3 C11 105.8(13) . . ?
C10 N3 Fe1 115.0(10) . . ?
C11 N3 Fe1 138.9(11) . . ?
C16 N4 C10 106.8(13) . . ?
C18 N5 C19 103.3(15) . . ?
C18 N5 Fe2 116.2(12) . . ?
C19 N5 Fe2 140.4(14) . . ?
C24 N6 C18 106.5(14) . . ?
C26 N7 C27 108.9(13) . . ?
C26 N7 Fe2 114.4(11) . . ?
C27 N7 Fe2 136.6(11) . . ?
C32 N8 C26 108.4(13) . . ?
C1 N9 C9 109.8(12) . . ?
C1 N9 C33 114.0(12) . . ?
C9 N9 C33 111.5(12) . . ?
C1 N9 Fe1 112.6(8) . . ?
C9 N9 Fe1 107.0(10) . . ?
C33 N9 Fe1 101.5(8) . . ?
C35 N10 C17 111.8(12) . . ?
C35 N10 C25 113.5(11) . . ?
C17 N10 C25 108.7(11) . . ?
C35 N10 Fe2 104.9(8) . . ?
C17 N10 Fe2 112.8(7) . . ?
C25 N10 Fe2 105.0(9) . . ?
N12 N11 Fe1 136.0(14) . . ?
N11 N12 N13 178.0(16) . . ?
N15 N14 Fe1 138.6(22) . . ?
N14 N15 N16 170.6(28) . . ?
N18 N17 Fe2 133.2(12) . . ?
N19 N18 N17 178.3(16) . . ?
N21 N20 Fe2 143.2(10) . . ?
N20 N21 N22 173.3(15) . . ?
N9 C1 C2 110.3(14) . . ?
N2 C2 N1 114.0(16) . . ?
N2 C2 C1 125.0(21) . . ?
N1 C2 C1 120.8(19) . . ?
C4 C3 C8 119.6(19) . . ?
C4 C3 N1 131.8(22) . . ?
C8 C3 N1 108.5(17) . . ?
C3 C4 C5 113.8(14) . . ?
C6 C5 C4 126.5(17) . . ?
C5 C6 C7 119.7(20) . . ?
C8 C7 C6 115.6(19) . . ?
C7 C8 N2 128.8(27) . . ?
C7 C8 C3 124.7(21) . . ?
N2 C8 C3 106.5(19) . . ?
N9 C9 C10 105.2(12) . . ?
N3 C10 N4 111.7(16) . . ?
N3 C10 C9 122.9(13) . . ?
N4 C10 C9 125.3(16) . . ?
C12 C11 C16 120.4(17) . . ?
C12 C11 N3 129.8(15) . . ?
C16 C11 N3 109.7(17) . . ?
C11 C12 C13 116.3(16) . . ?
C12 C13 C14 120.5(18) . . ?
C15 C14 C13 126.2(23) . . ?
C14 C15 C16 110.7(23) . . ?
C15 C16 C11 125.7(21) . . ?
C15 C16 N4 128.3(19) . . ?
C11 C16 N4 106.0(16) . . ?
N10 C17 C18 107.6(12) . . ?
N5 C18 N6 112.7(17) . . ?
N5 C18 C17 124.5(17) . . ?
N6 C18 C17 122.6(19) . . ?
C24 C19 C20 124.7(19) . . ?
C24 C19 N5 110.9(17) . . ?
C20 C19 N5 124.4(19) . . ?
C19 C20 C21 113.1(15) . . ?
C22 C21 C20 119.1(16) . . ?
C23 C22 C21 127.3(19) . . ?
C22 C23 C24 112.5(20) . . ?
C19 C24 N6 106.5(16) . . ?
C19 C24 C23 123.2(23) . . ?
N6 C24 C23 130.3(21) . . ?
C26 C25 N10 107.7(12) . . ?
N7 C26 N8 110.0(15) . . ?
N7 C26 C25 122.7(15) . . ?
N8 C26 C25 127.1(18) . . ?
C28 C27 C32 120.8(16) . . ?
C28 C27 N7 132.4(14) . . ?
C32 C27 N7 106.8(17) . . ?
C29 C28 C27 117.2(15) . . ?
C28 C29 C30 120.3(17) . . ?
C31 C30 C29 122.2(15) . . ?
C32 C31 C30 116.2(16) . . ?
C31 C32 N8 131.0(16) . . ?
C31 C32 C27 123.2(19) . . ?
N8 C32 C27 105.8(15) . . ?
C34 C33 N9 106.3(10) . . ?
O1 C34 C33 108.8(11) . . ?
O1 C34 C35 110.3(11) . . ?
C33 C34 C35 108.1(11) . . ?
N10 C35 C34 107.7(10) . . ?
O3 N23 O2 118.1(28) . . ?
O3 N23 O4 121.4(26) . . ?
O2 N23 O4 115.8(18) . . ?
 
_refine_diff_density_max    0.623
_refine_diff_density_min   -0.373
_refine_diff_density_rms    0.108