# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2011


data_global
_journal_name_full               'Dalton Trans.'
_journal_coden_cambridge         0222
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
_publ_contact_author_email       ivan.nemec@upol.cz
_publ_contact_author_name        'Ivan Nemec'
loop_
_publ_author_name
'Ivan Nemec'
'Radovan Herchel'
'Roman Boca'
'Zdenek Travnicek'
'Ingrid Svoboda'
'Hartmut Fuess'
'Wolfgang Linert'

data_in31
_database_code_depnum_ccdc_archive 'CCDC 823940'
#TrackingRef '- 1a_FemsalpetCN_FIN.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
cyanido-(N,N'-bis(2-oxy-3-methoxy-benzylidene)
-1,6-diamino-4-azahexane)-iron(iii)
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H58 Fe2 N8 O11'
_chemical_formula_weight         1010.69

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           triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   9.8144(7)
_cell_length_b                   11.3843(7)
_cell_length_c                   21.7420(10)
_cell_angle_alpha                100.064(5)
_cell_angle_beta                 97.405(5)
_cell_angle_gamma                101.870(6)
_cell_volume                     2306.2(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    301(2)
_cell_measurement_reflns_used    7753
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      26.48

_exptl_crystal_description       prism
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1060
_exptl_absorpt_coefficient_mu    0.699
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7213
_exptl_absorpt_correction_T_max  0.8845
_exptl_absorpt_process_details   
;CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.5 (release 18-04-2008 CrysAlis171 .NET)
(compiled Apr 18 2008,18:17:43)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm
;

_exptl_special_details           
;
face-indexed (CrysAlis RED; Oxford Diffraction, 2006)
;
_diffrn_ambient_temperature      301(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  
'Goniometer KM4/Xcalibur detector: Sapphire2 (large Be window)'
_diffrn_measurement_method       
;
Rotation method data acquisition using omega and phi scans
;
_diffrn_detector_area_resol_mean 8.4012
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            20353
_diffrn_reflns_av_R_equivalents  0.0590
_diffrn_reflns_av_sigmaI/netI    0.0438
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.27
_diffrn_reflns_theta_max         25.00
_reflns_number_total             7736
_reflns_number_gt                5492
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.'
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    'MERCURY (Macrae et al., 2006)'
_computing_publication_material  ' enCIFer (Allen et al., 2004)'

_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^)+(0.1149P)^2^+3.1393P] 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    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0096(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         7736
_refine_ls_number_parameters     620
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1081
_refine_ls_R_factor_gt           0.0651
_refine_ls_wR_factor_ref         0.2177
_refine_ls_wR_factor_gt          0.1756
_refine_ls_goodness_of_fit_ref   1.147
_refine_ls_restrained_S_all      1.147
_refine_ls_shift/su_max          0.000
_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
C1 C 0.3274(5) 0.6908(5) 0.4387(2) 0.0417(11) Uani 1 1 d . . .
C2 C 0.3177(5) 0.8071(5) 0.4710(3) 0.0530(13) Uani 1 1 d . . .
C3 C 0.3187(6) 0.8322(7) 0.5356(3) 0.0649(16) Uani 1 1 d . . .
H3 H 0.3140 0.9098 0.5560 0.078 Uiso 1 1 calc R . .
C4 C 0.3270(6) 0.7395(7) 0.5704(3) 0.0646(17) Uani 1 1 d . . .
H4 H 0.3251 0.7552 0.6137 0.078 Uiso 1 1 calc R . .
C5 C 0.3378(6) 0.6271(6) 0.5406(2) 0.0591(15) Uani 1 1 d . . .
H5 H 0.3416 0.5658 0.5636 0.071 Uiso 1 1 calc R . .
C6 C 0.3431(5) 0.6028(5) 0.4761(2) 0.0461(12) Uani 1 1 d . . .
C7 C 0.3478(5) 0.4814(5) 0.4463(2) 0.0484(12) Uani 1 1 d . . .
H7A H 0.3308 0.4207 0.4699 0.058 Uiso 1 1 calc R . .
C8 C 0.3437(6) 0.3167(5) 0.3624(3) 0.0547(13) Uani 1 1 d . . .
H8A H 0.3311 0.2704 0.3955 0.066 Uiso 1 1 calc R . .
H8B H 0.4226 0.2978 0.3432 0.066 Uiso 1 1 calc R . .
C9 C 0.2093(6) 0.2804(6) 0.3122(3) 0.0653(16) Uani 1 1 d . . .
H9A H 0.1827 0.1917 0.2992 0.078 Uiso 1 1 calc R . .
H9B H 0.1334 0.3062 0.3313 0.078 Uiso 1 1 calc R . .
C10 C 0.2226(6) 0.3343(6) 0.2540(3) 0.0620(15) Uani 1 1 d . . .
H10A H 0.2968 0.3073 0.2340 0.074 Uiso 1 1 calc R . .
H10B H 0.1348 0.3035 0.2240 0.074 Uiso 1 1 calc R . .
C11 C 0.2736(7) 0.5193(6) 0.2092(3) 0.0687(17) Uani 1 1 d . . .
H11A H 0.3388 0.4819 0.1872 0.082 Uiso 1 1 calc R . .
H11B H 0.1836 0.5010 0.1809 0.082 Uiso 1 1 calc R . .
C12 C 0.3302(7) 0.6543(7) 0.2291(3) 0.0725(18) Uani 1 1 d . . .
H12A H 0.3595 0.6879 0.1936 0.087 Uiso 1 1 calc R . .
H12B H 0.2578 0.6931 0.2439 0.087 Uiso 1 1 calc R . .
C13 C 0.5547(7) 0.7709(5) 0.2884(3) 0.0551(14) Uani 1 1 d . . .
H13A H 0.5507 0.8225 0.2598 0.066 Uiso 1 1 calc R . .
C14 C 0.6767(6) 0.8033(5) 0.3379(3) 0.0524(13) Uani 1 1 d . . .
C15 C 0.7912(9) 0.8978(6) 0.3344(3) 0.076(2) Uani 1 1 d . . .
H15 H 0.7841 0.9397 0.3015 0.092 Uiso 1 1 calc R . .
C16 C 0.9105(9) 0.9290(6) 0.3775(4) 0.082(2) Uani 1 1 d . . .
H16 H 0.9845 0.9920 0.3742 0.098 Uiso 1 1 calc R . .
C17 C 0.9237(7) 0.8673(6) 0.4270(3) 0.0742(18) Uani 1 1 d . . .
H17 H 1.0063 0.8895 0.4567 0.089 Uiso 1 1 calc R . .
C18 C 0.8150(6) 0.7736(5) 0.4321(3) 0.0573(14) Uani 1 1 d . . .
C19 C 0.6859(5) 0.7375(5) 0.3875(2) 0.0442(11) Uani 1 1 d . . .
C20 C 0.3097(7) 1.0118(6) 0.4636(4) 0.0766(19) Uani 1 1 d . . .
H20A H 0.3965 1.0457 0.4931 0.092 Uiso 1 1 calc R . .
H20B H 0.2314 1.0102 0.4860 0.092 Uiso 1 1 calc R . .
H20C H 0.3023 1.0615 0.4325 0.092 Uiso 1 1 calc R . .
C21 C 0.9506(7) 0.7225(8) 0.5186(3) 0.085(2) Uani 1 1 d . . .
H21A H 0.9805 0.8047 0.5433 0.102 Uiso 1 1 calc R . .
H21B H 1.0198 0.7067 0.4928 0.102 Uiso 1 1 calc R . .
H21C H 0.9407 0.6655 0.5464 0.102 Uiso 1 1 calc R . .
C22 C 0.5442(5) 0.4694(5) 0.2927(2) 0.0457(11) Uani 1 1 d . . .
C23 C 0.8247(5) 1.0043(4) 0.1241(2) 0.0405(11) Uani 1 1 d . . .
C24 C 0.8132(6) 1.1061(5) 0.1681(3) 0.0519(13) Uani 1 1 d . . .
C25 C 0.8155(6) 1.2184(5) 0.1515(3) 0.0566(14) Uani 1 1 d . . .
H25 H 0.8087 1.2854 0.1813 0.068 Uiso 1 1 calc R . .
C26 C 0.8282(7) 1.2299(5) 0.0888(3) 0.0657(16) Uani 1 1 d . . .
H26 H 0.8285 1.3049 0.0773 0.079 Uiso 1 1 calc R . .
C27 C 0.8401(6) 1.1334(5) 0.0450(3) 0.0548(13) Uani 1 1 d . . .
H27 H 0.8466 1.1417 0.0037 0.066 Uiso 1 1 calc R . .
C28 C 0.8425(5) 1.0207(4) 0.0627(2) 0.0431(11) Uani 1 1 d . . .
C29 C 0.8485(5) 0.9184(5) 0.0143(2) 0.0453(12) Uani 1 1 d . . .
H29A H 0.8340 0.9272 -0.0276 0.054 Uiso 1 1 calc R . .
C30 C 0.8417(6) 0.7113(5) -0.0291(2) 0.0505(12) Uani 1 1 d . . .
H30A H 0.9200 0.6714 -0.0288 0.061 Uiso 1 1 calc R . .
H30B H 0.8289 0.7398 -0.0685 0.061 Uiso 1 1 calc R . .
C31 C 0.7069(6) 0.6203(6) -0.0242(3) 0.0591(14) Uani 1 1 d . . .
H31A H 0.6780 0.5587 -0.0632 0.071 Uiso 1 1 calc R . .
H31B H 0.6322 0.6637 -0.0200 0.071 Uiso 1 1 calc R . .
C32 C 0.7234(6) 0.5558(5) 0.0317(3) 0.0550(13) Uani 1 1 d . . .
H32A H 0.6372 0.4946 0.0296 0.066 Uiso 1 1 calc R . .
H32B H 0.7996 0.5139 0.0284 0.066 Uiso 1 1 calc R . .
C33 C 0.7695(7) 0.5768(5) 0.1469(3) 0.0615(15) Uani 1 1 d . . .
H33A H 0.6791 0.5255 0.1493 0.074 Uiso 1 1 calc R . .
H33B H 0.8357 0.5251 0.1404 0.074 Uiso 1 1 calc R . .
C34 C 0.8226(7) 0.6719(6) 0.2064(3) 0.0640(16) Uani 1 1 d . . .
H34A H 0.7498 0.7144 0.2168 0.077 Uiso 1 1 calc R . .
H34B H 0.8496 0.6342 0.2414 0.077 Uiso 1 1 calc R . .
C35 C 1.0479(6) 0.8156(5) 0.2399(2) 0.0512(13) Uani 1 1 d . . .
H35A H 1.0432 0.7967 0.2796 0.061 Uiso 1 1 calc R . .
C36 C 1.1674(6) 0.9053(5) 0.2344(2) 0.0511(13) Uani 1 1 d . . .
C37 C 1.2803(8) 0.9477(6) 0.2873(3) 0.0679(17) Uani 1 1 d . . .
H37 H 1.2715 0.9177 0.3241 0.082 Uiso 1 1 calc R . .
C38 C 1.3984(8) 1.0294(6) 0.2853(3) 0.079(2) Uani 1 1 d . . .
H38 H 1.4708 1.0542 0.3202 0.095 Uiso 1 1 calc R . .
C39 C 1.4135(7) 1.0777(5) 0.2307(3) 0.0661(16) Uani 1 1 d . . .
H39 H 1.4957 1.1345 0.2296 0.079 Uiso 1 1 calc R . .
C40 C 1.3077(6) 1.0416(5) 0.1794(3) 0.0547(13) Uani 1 1 d . . .
C41 C 1.1809(5) 0.9533(4) 0.1784(2) 0.0446(12) Uani 1 1 d . . .
C42 C 0.8093(8) 1.1873(6) 0.2760(3) 0.0736(17) Uani 1 1 d . . .
H42A H 0.7330 1.2260 0.2668 0.088 Uiso 1 1 calc R . .
H42B H 0.8978 1.2447 0.2789 0.088 Uiso 1 1 calc R . .
H42C H 0.8051 1.1613 0.3156 0.088 Uiso 1 1 calc R . .
C43 C 1.4473(7) 1.1535(7) 0.1158(4) 0.087(2) Uani 1 1 d . . .
H43A H 1.5186 1.1086 0.1229 0.104 Uiso 1 1 calc R . .
H43B H 1.4722 1.2306 0.1456 0.104 Uiso 1 1 calc R . .
H43C H 1.4405 1.1680 0.0734 0.104 Uiso 1 1 calc R . .
C44 C 1.0468(5) 0.6793(5) 0.0844(2) 0.0442(11) Uani 1 1 d . . .
N1 N 0.3735(4) 0.4481(4) 0.38959(19) 0.0452(10) Uani 1 1 d . . .
N2 N 0.2552(5) 0.4705(4) 0.2686(2) 0.0538(11) Uani 1 1 d . . .
H1N2 H 0.1780 0.4924 0.2817 0.065 Uiso 1 1 calc R . .
N3 N 0.4513(5) 0.6776(4) 0.28034(19) 0.0518(11) Uani 1 1 d . . .
N4 N 0.6231(6) 0.4256(5) 0.2678(3) 0.0746(15) Uani 1 1 d . . .
N5 N 0.9465(5) 0.7587(4) 0.19500(19) 0.0489(10) Uani 1 1 d . . .
N6 N 0.7539(5) 0.6427(4) 0.0933(2) 0.0489(10) Uani 1 1 d . . .
H1N6 H 0.6764 0.6742 0.0963 0.059 Uiso 1 1 calc R . .
N7 N 0.8724(4) 0.8152(4) 0.02474(18) 0.0416(9) Uani 1 1 d . . .
N8 N 1.1296(6) 0.6239(5) 0.0754(2) 0.0741(15) Uani 1 1 d . . .
O1 O 0.3188(3) 0.6694(3) 0.37636(14) 0.0408(7) Uani 1 1 d . . .
O2 O 0.5879(3) 0.6465(3) 0.39552(15) 0.0450(8) Uani 1 1 d . . .
O3 O 0.3082(5) 0.8921(4) 0.4335(2) 0.0664(11) Uani 1 1 d . . .
O4 O 0.8188(4) 0.7084(4) 0.47909(19) 0.0660(11) Uani 1 1 d . . .
O5 O 0.8129(3) 0.8978(3) 0.14154(15) 0.0406(7) Uani 1 1 d . . .
O6 O 1.0854(3) 0.9205(3) 0.12643(15) 0.0441(8) Uani 1 1 d . . .
O7 O 0.7977(5) 1.0844(4) 0.22705(19) 0.0695(12) Uani 1 1 d . . .
O8 O 1.3141(4) 1.0839(4) 0.1239(2) 0.0661(11) Uani 1 1 d . . .
Fe1 Fe 0.42419(7) 0.56430(6) 0.33546(3) 0.0416(2) Uani 1 1 d . . .
Fe2 Fe 0.92254(7) 0.78793(6) 0.11046(3) 0.0395(2) Uani 1 1 d . . .
O1S O 0.4452(6) 0.6990(5) 0.0804(3) 0.0977(16) Uani 1 1 d . A 1
H1SO H 0.4248 0.6823 0.1138 0.117 Uiso 1 1 calc R A 1
O2S O 0.9478(7) 0.4825(6) 0.3004(3) 0.1056(18) Uani 1 1 d . B 1
H2SO H 0.8789 0.4966 0.2799 0.127 Uiso 1 1 calc R B 1
C2S C 0.9566(9) 0.5306(9) 0.3621(4) 0.100(3) Uani 1 1 d . B 1
H2SA H 0.8831 0.5737 0.3674 0.120 Uiso 1 1 calc R B 1
H2SB H 1.0470 0.5865 0.3777 0.120 Uiso 1 1 calc R B 1
H2SC H 0.9460 0.4659 0.3854 0.120 Uiso 1 1 calc R B 1
C1S C 0.4550(9) 0.8210(8) 0.0824(5) 0.106(3) Uani 1 1 d . A 1
H1SA H 0.4020 0.8517 0.1131 0.127 Uiso 1 1 calc R A 1
H1SB H 0.4177 0.8324 0.0414 0.127 Uiso 1 1 calc R A 1
H1SC H 0.5523 0.8647 0.0942 0.127 Uiso 1 1 calc R A 1
O3SB O 1.0737(18) 0.7181(17) 0.3830(8) 0.060 Uiso 0.218(7) 1 d P C 2
O3SC O 0.5799(17) 0.9419(15) 0.1597(8) 0.060 Uiso 0.237(8) 1 d P D 2
O3SA O 1.0418(18) 0.5768(17) 0.3187(8) 0.060 Uiso 0.235(8) 1 d P E 2
O3SD O 0.538(2) 0.762(2) 0.1212(10) 0.060 Uiso 0.182(8) 1 d P F 2
O3SE O 0.582(3) 0.985(3) 0.1142(14) 0.060 Uiso 0.127(8) 1 d P G 3

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
C1 0.030(2) 0.055(3) 0.040(2) 0.009(2) 0.0075(18) 0.009(2)
C2 0.040(3) 0.065(4) 0.055(3) 0.009(3) 0.013(2) 0.015(2)
C3 0.047(3) 0.084(4) 0.051(3) -0.013(3) 0.009(2) 0.010(3)
C4 0.052(3) 0.102(5) 0.034(3) 0.001(3) 0.009(2) 0.015(3)
C5 0.048(3) 0.090(5) 0.042(3) 0.020(3) 0.008(2) 0.016(3)
C6 0.034(2) 0.062(3) 0.043(3) 0.014(2) 0.0071(19) 0.010(2)
C7 0.038(3) 0.061(3) 0.051(3) 0.028(3) 0.004(2) 0.010(2)
C8 0.048(3) 0.050(3) 0.068(3) 0.020(3) 0.008(2) 0.011(2)
C9 0.052(3) 0.055(3) 0.078(4) 0.004(3) -0.006(3) 0.007(3)
C10 0.053(3) 0.065(4) 0.062(3) 0.001(3) -0.005(3) 0.019(3)
C11 0.084(4) 0.080(5) 0.046(3) 0.010(3) -0.003(3) 0.041(4)
C12 0.092(5) 0.089(5) 0.056(3) 0.034(3) 0.011(3) 0.051(4)
C13 0.082(4) 0.051(3) 0.051(3) 0.025(3) 0.029(3) 0.035(3)
C14 0.073(4) 0.040(3) 0.055(3) 0.019(2) 0.031(3) 0.017(3)
C15 0.111(6) 0.048(3) 0.077(4) 0.017(3) 0.047(4) 0.012(4)
C16 0.101(6) 0.049(4) 0.087(5) 0.001(3) 0.048(4) -0.010(4)
C17 0.067(4) 0.072(4) 0.070(4) 0.003(3) 0.026(3) -0.012(3)
C18 0.056(3) 0.052(3) 0.059(3) 0.002(3) 0.025(3) 0.000(3)
C19 0.049(3) 0.045(3) 0.045(3) 0.008(2) 0.021(2) 0.018(2)
C20 0.066(4) 0.059(4) 0.102(5) -0.002(4) 0.022(4) 0.020(3)
C21 0.054(4) 0.120(6) 0.069(4) 0.021(4) -0.005(3) -0.001(4)
C22 0.046(3) 0.041(3) 0.051(3) 0.008(2) 0.006(2) 0.014(2)
C23 0.032(2) 0.039(3) 0.052(3) 0.013(2) 0.0085(19) 0.0094(19)
C24 0.051(3) 0.049(3) 0.060(3) 0.012(3) 0.016(2) 0.018(2)
C25 0.058(3) 0.038(3) 0.076(4) 0.010(3) 0.014(3) 0.015(2)
C26 0.072(4) 0.046(3) 0.095(5) 0.039(3) 0.024(3) 0.025(3)
C27 0.055(3) 0.054(3) 0.064(3) 0.028(3) 0.013(3) 0.018(3)
C28 0.036(2) 0.043(3) 0.054(3) 0.017(2) 0.007(2) 0.011(2)
C29 0.039(3) 0.060(3) 0.041(3) 0.017(2) 0.008(2) 0.013(2)
C30 0.056(3) 0.054(3) 0.042(3) 0.010(2) 0.009(2) 0.013(2)
C31 0.061(3) 0.058(3) 0.048(3) 0.001(3) 0.003(2) 0.005(3)
C32 0.056(3) 0.043(3) 0.061(3) -0.001(3) 0.010(2) 0.008(2)
C33 0.083(4) 0.044(3) 0.063(3) 0.023(3) 0.027(3) 0.010(3)
C34 0.084(4) 0.068(4) 0.055(3) 0.030(3) 0.036(3) 0.024(3)
C35 0.075(4) 0.055(3) 0.033(2) 0.015(2) 0.009(2) 0.031(3)
C36 0.069(3) 0.048(3) 0.040(3) 0.009(2) 0.005(2) 0.026(3)
C37 0.096(5) 0.056(4) 0.050(3) 0.005(3) -0.013(3) 0.032(4)
C38 0.095(5) 0.056(4) 0.069(4) 0.000(3) -0.038(4) 0.025(4)
C39 0.064(4) 0.046(3) 0.075(4) 0.004(3) -0.017(3) 0.008(3)
C40 0.053(3) 0.052(3) 0.060(3) 0.014(3) 0.002(2) 0.019(3)
C41 0.049(3) 0.038(3) 0.048(3) 0.004(2) -0.002(2) 0.025(2)
C42 0.080(4) 0.075(4) 0.072(4) 0.013(3) 0.017(3) 0.031(4)
C43 0.051(4) 0.098(6) 0.106(6) 0.038(5) 0.002(3) -0.002(3)
C44 0.049(3) 0.041(3) 0.043(3) 0.004(2) 0.009(2) 0.013(2)
N1 0.039(2) 0.049(2) 0.050(2) 0.015(2) 0.0019(17) 0.0129(18)
N2 0.055(3) 0.067(3) 0.047(2) 0.013(2) 0.0023(19) 0.033(2)
N3 0.071(3) 0.058(3) 0.040(2) 0.015(2) 0.016(2) 0.037(3)
N4 0.088(4) 0.066(3) 0.083(4) 0.015(3) 0.029(3) 0.037(3)
N5 0.070(3) 0.043(2) 0.044(2) 0.016(2) 0.022(2) 0.024(2)
N6 0.053(2) 0.048(2) 0.056(3) 0.020(2) 0.021(2) 0.022(2)
N7 0.039(2) 0.046(2) 0.041(2) 0.0115(18) 0.0092(16) 0.0089(17)
N8 0.083(4) 0.088(4) 0.064(3) 0.011(3) 0.010(3) 0.056(3)
O1 0.0461(18) 0.0438(19) 0.0367(17) 0.0089(14) 0.0069(13) 0.0197(15)
O2 0.0444(18) 0.049(2) 0.0455(18) 0.0225(16) 0.0112(14) 0.0081(15)
O3 0.082(3) 0.055(2) 0.071(3) 0.009(2) 0.023(2) 0.032(2)
O4 0.045(2) 0.084(3) 0.063(2) 0.025(2) 0.0033(17) -0.0027(19)
O5 0.0453(18) 0.0353(17) 0.0473(18) 0.0140(15) 0.0142(14) 0.0147(14)
O6 0.0446(18) 0.052(2) 0.0380(17) 0.0162(15) 0.0026(14) 0.0125(15)
O7 0.108(3) 0.056(2) 0.056(2) 0.0069(19) 0.036(2) 0.035(2)
O8 0.043(2) 0.079(3) 0.073(3) 0.029(2) 0.0009(18) 0.0015(19)
Fe1 0.0469(4) 0.0442(4) 0.0388(4) 0.0124(3) 0.0079(3) 0.0185(3)
Fe2 0.0452(4) 0.0398(4) 0.0376(4) 0.0110(3) 0.0100(3) 0.0152(3)
O1S 0.090(4) 0.093(4) 0.115(4) 0.010(3) 0.027(3) 0.033(3)
O2S 0.103(4) 0.100(4) 0.120(5) 0.014(4) 0.025(3) 0.041(4)
C2S 0.093(6) 0.134(8) 0.069(5) 0.004(5) 0.009(4) 0.036(5)
C1S 0.087(6) 0.082(6) 0.156(8) 0.042(6) 0.015(5) 0.027(4)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.323(5) . ?
C1 C2 1.414(8) . ?
C1 C6 1.416(7) . ?
C2 O3 1.379(7) . ?
C2 C3 1.382(8) . ?
C3 C4 1.412(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.361(9) . ?
C4 H4 0.9300 . ?
C5 C6 1.392(7) . ?
C5 H5 0.9300 . ?
C6 C7 1.433(8) . ?
C7 N1 1.298(7) . ?
C7 H7A 0.9300 . ?
C8 N1 1.463(7) . ?
C8 C9 1.533(7) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.507(9) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 N2 1.485(7) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.487(9) . ?
C11 N2 1.509(7) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 N3 1.466(8) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 N3 1.278(7) . ?
C13 C14 1.441(8) . ?
C13 H13A 0.9300 . ?
C14 C15 1.407(9) . ?
C14 C19 1.421(7) . ?
C15 C16 1.344(11) . ?
C15 H15 0.9300 . ?
C16 C17 1.390(10) . ?
C16 H16 0.9300 . ?
C17 C18 1.375(8) . ?
C17 H17 0.9300 . ?
C18 O4 1.365(7) . ?
C18 C19 1.429(8) . ?
C19 O2 1.313(6) . ?
C20 O3 1.402(7) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 O4 1.421(7) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 N4 1.146(7) . ?
C22 Fe1 1.968(5) . ?
C23 O5 1.318(5) . ?
C23 C24 1.403(7) . ?
C23 C28 1.408(7) . ?
C24 O7 1.368(7) . ?
C24 C25 1.385(7) . ?
C25 C26 1.411(8) . ?
C25 H25 0.9300 . ?
C26 C27 1.358(8) . ?
C26 H26 0.9300 . ?
C27 C28 1.406(7) . ?
C27 H27 0.9300 . ?
C28 C29 1.443(7) . ?
C29 N7 1.296(6) . ?
C29 H29A 0.9300 . ?
C30 N7 1.462(6) . ?
C30 C31 1.532(8) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.533(8) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 N6 1.474(7) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C34 1.491(8) . ?
C33 N6 1.500(7) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 N5 1.479(7) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 N5 1.275(7) . ?
C35 C36 1.421(8) . ?
C35 H35A 0.9300 . ?
C36 C41 1.428(7) . ?
C36 C37 1.428(8) . ?
C37 C38 1.340(10) . ?
C37 H37 0.9300 . ?
C38 C39 1.405(10) . ?
C38 H38 0.9300 . ?
C39 C40 1.363(8) . ?
C39 H39 0.9300 . ?
C40 O8 1.379(7) . ?
C40 C41 1.426(8) . ?
C41 O6 1.316(6) . ?
C42 O7 1.414(7) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 O8 1.432(7) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 N8 1.142(7) . ?
C44 Fe2 1.972(5) . ?
N1 Fe1 1.951(4) . ?
N2 Fe1 2.028(4) . ?
N2 H1N2 0.9100 . ?
N3 Fe1 1.911(4) . ?
N5 Fe2 1.918(4) . ?
N6 Fe2 2.028(4) . ?
N6 H1N6 0.9100 . ?
N7 Fe2 1.960(4) . ?
O1 Fe1 1.915(3) . ?
O2 Fe1 1.891(3) . ?
O5 Fe2 1.904(3) . ?
O6 Fe2 1.906(3) . ?
O1S C1S 1.365(9) . ?
O1S H1SO 0.8200 . ?
O2S C2S 1.343(9) . ?
O2S H2SO 0.8200 . ?
C2S H2SA 0.9600 . ?
C2S H2SB 0.9600 . ?
C2S H2SC 0.9600 . ?
C1S H1SA 0.9600 . ?
C1S H1SB 0.9600 . ?
C1S H1SC 0.9600 . ?

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 C1 C2 119.2(5) . . ?
O1 C1 C6 124.0(5) . . ?
C2 C1 C6 116.8(4) . . ?
O3 C2 C3 123.3(6) . . ?
O3 C2 C1 115.2(4) . . ?
C3 C2 C1 121.6(6) . . ?
C2 C3 C4 119.7(6) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C5 C4 C3 120.0(5) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 120.7(6) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C5 C6 C1 121.2(5) . . ?
C5 C6 C7 118.5(5) . . ?
C1 C6 C7 119.9(4) . . ?
N1 C7 C6 126.1(5) . . ?
N1 C7 H7A 116.9 . . ?
C6 C7 H7A 116.9 . . ?
N1 C8 C9 109.5(4) . . ?
N1 C8 H8A 109.8 . . ?
C9 C8 H8A 109.8 . . ?
N1 C8 H8B 109.8 . . ?
C9 C8 H8B 109.8 . . ?
H8A C8 H8B 108.2 . . ?
C10 C9 C8 114.6(5) . . ?
C10 C9 H9A 108.6 . . ?
C8 C9 H9A 108.6 . . ?
C10 C9 H9B 108.6 . . ?
C8 C9 H9B 108.6 . . ?
H9A C9 H9B 107.6 . . ?
N2 C10 C9 112.8(5) . . ?
N2 C10 H10A 109.0 . . ?
C9 C10 H10A 109.0 . . ?
N2 C10 H10B 109.0 . . ?
C9 C10 H10B 109.0 . . ?
H10A C10 H10B 107.8 . . ?
C12 C11 N2 107.1(5) . . ?
C12 C11 H11A 110.3 . . ?
N2 C11 H11A 110.3 . . ?
C12 C11 H11B 110.3 . . ?
N2 C11 H11B 110.3 . . ?
H11A C11 H11B 108.5 . . ?
N3 C12 C11 108.2(5) . . ?
N3 C12 H12A 110.1 . . ?
C11 C12 H12A 110.1 . . ?
N3 C12 H12B 110.1 . . ?
C11 C12 H12B 110.1 . . ?
H12A C12 H12B 108.4 . . ?
N3 C13 C14 125.8(5) . . ?
N3 C13 H13A 117.1 . . ?
C14 C13 H13A 117.1 . . ?
C15 C14 C19 120.1(6) . . ?
C15 C14 C13 118.5(5) . . ?
C19 C14 C13 121.3(5) . . ?
C16 C15 C14 121.5(6) . . ?
C16 C15 H15 119.2 . . ?
C14 C15 H15 119.2 . . ?
C15 C16 C17 120.2(6) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C18 C17 C16 120.3(7) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
O4 C18 C17 124.2(6) . . ?
O4 C18 C19 114.3(4) . . ?
C17 C18 C19 121.5(6) . . ?
O2 C19 C14 126.0(5) . . ?
O2 C19 C18 117.6(4) . . ?
C14 C19 C18 116.4(5) . . ?
O3 C20 H20A 109.5 . . ?
O3 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
O3 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O4 C21 H21A 109.5 . . ?
O4 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O4 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N4 C22 Fe1 172.9(5) . . ?
O5 C23 C24 118.5(4) . . ?
O5 C23 C28 123.6(4) . . ?
C24 C23 C28 117.8(4) . . ?
O7 C24 C25 123.8(5) . . ?
O7 C24 C23 114.9(5) . . ?
C25 C24 C23 121.3(5) . . ?
C24 C25 C26 119.2(5) . . ?
C24 C25 H25 120.4 . . ?
C26 C25 H25 120.4 . . ?
C27 C26 C25 121.1(5) . . ?
C27 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
C26 C27 C28 119.5(5) . . ?
C26 C27 H27 120.2 . . ?
C28 C27 H27 120.2 . . ?
C27 C28 C23 121.0(5) . . ?
C27 C28 C29 118.1(5) . . ?
C23 C28 C29 120.6(4) . . ?
N7 C29 C28 125.0(4) . . ?
N7 C29 H29A 117.5 . . ?
C28 C29 H29A 117.5 . . ?
N7 C30 C31 109.0(4) . . ?
N7 C30 H30A 109.9 . . ?
C31 C30 H30A 109.9 . . ?
N7 C30 H30B 109.9 . . ?
C31 C30 H30B 109.9 . . ?
H30A C30 H30B 108.3 . . ?
C30 C31 C32 113.9(4) . . ?
C30 C31 H31A 108.8 . . ?
C32 C31 H31A 108.8 . . ?
C30 C31 H31B 108.8 . . ?
C32 C31 H31B 108.8 . . ?
H31A C31 H31B 107.7 . . ?
N6 C32 C31 112.0(4) . . ?
N6 C32 H32A 109.2 . . ?
C31 C32 H32A 109.2 . . ?
N6 C32 H32B 109.2 . . ?
C31 C32 H32B 109.2 . . ?
H32A C32 H32B 107.9 . . ?
C34 C33 N6 107.4(4) . . ?
C34 C33 H33A 110.2 . . ?
N6 C33 H33A 110.2 . . ?
C34 C33 H33B 110.2 . . ?
N6 C33 H33B 110.2 . . ?
H33A C33 H33B 108.5 . . ?
N5 C34 C33 106.9(4) . . ?
N5 C34 H34A 110.3 . . ?
C33 C34 H34A 110.3 . . ?
N5 C34 H34B 110.3 . . ?
C33 C34 H34B 110.3 . . ?
H34A C34 H34B 108.6 . . ?
N5 C35 C36 125.6(4) . . ?
N5 C35 H35A 117.2 . . ?
C36 C35 H35A 117.2 . . ?
C35 C36 C41 123.2(5) . . ?
C35 C36 C37 118.0(5) . . ?
C41 C36 C37 118.7(5) . . ?
C38 C37 C36 121.7(6) . . ?
C38 C37 H37 119.1 . . ?
C36 C37 H37 119.1 . . ?
C37 C38 C39 120.4(5) . . ?
C37 C38 H38 119.8 . . ?
C39 C38 H38 119.8 . . ?
C40 C39 C38 120.1(6) . . ?
C40 C39 H39 120.0 . . ?
C38 C39 H39 120.0 . . ?
C39 C40 O8 123.9(5) . . ?
C39 C40 C41 122.0(5) . . ?
O8 C40 C41 114.2(4) . . ?
O6 C41 C40 118.4(4) . . ?
O6 C41 C36 124.5(5) . . ?
C40 C41 C36 117.1(4) . . ?
O7 C42 H42A 109.5 . . ?
O7 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
O7 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O8 C43 H43A 109.5 . . ?
O8 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
O8 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N8 C44 Fe2 172.0(5) . . ?
C7 N1 C8 117.9(4) . . ?
C7 N1 Fe1 122.8(4) . . ?
C8 N1 Fe1 118.7(3) . . ?
C10 N2 C11 110.4(4) . . ?
C10 N2 Fe1 119.2(3) . . ?
C11 N2 Fe1 106.6(4) . . ?
C10 N2 H1N2 106.7 . . ?
C11 N2 H1N2 106.7 . . ?
Fe1 N2 H1N2 106.7 . . ?
C13 N3 C12 121.6(5) . . ?
C13 N3 Fe1 126.0(4) . . ?
C12 N3 Fe1 112.1(4) . . ?
C35 N5 C34 121.4(4) . . ?
C35 N5 Fe2 125.8(4) . . ?
C34 N5 Fe2 112.3(4) . . ?
C32 N6 C33 110.7(4) . . ?
C32 N6 Fe2 118.8(3) . . ?
C33 N6 Fe2 107.0(3) . . ?
C32 N6 H1N6 106.5 . . ?
C33 N6 H1N6 106.5 . . ?
Fe2 N6 H1N6 106.5 . . ?
C29 N7 C30 118.0(4) . . ?
C29 N7 Fe2 122.4(3) . . ?
C30 N7 Fe2 119.1(3) . . ?
C1 O1 Fe1 120.6(3) . . ?
C19 O2 Fe1 125.1(3) . . ?
C2 O3 C20 117.7(5) . . ?
C18 O4 C21 118.0(5) . . ?
C23 O5 Fe2 119.9(3) . . ?
C41 O6 Fe2 125.2(3) . . ?
C24 O7 C42 117.2(5) . . ?
C40 O8 C43 117.8(5) . . ?
O2 Fe1 N3 94.81(18) . . ?
O2 Fe1 O1 90.09(14) . . ?
N3 Fe1 O1 85.75(15) . . ?
O2 Fe1 N1 90.28(15) . . ?
N3 Fe1 N1 173.43(18) . . ?
O1 Fe1 N1 90.11(16) . . ?
O2 Fe1 C22 87.08(18) . . ?
N3 Fe1 C22 90.31(19) . . ?
O1 Fe1 C22 174.95(18) . . ?
N1 Fe1 C22 94.09(19) . . ?
O2 Fe1 N2 176.82(17) . . ?
N3 Fe1 N2 85.2(2) . . ?
O1 Fe1 N2 93.08(16) . . ?
N1 Fe1 N2 89.90(18) . . ?
C22 Fe1 N2 89.73(19) . . ?
O5 Fe2 O6 90.30(14) . . ?
O5 Fe2 N5 85.11(15) . . ?
O6 Fe2 N5 94.80(17) . . ?
O5 Fe2 N7 89.86(15) . . ?
O6 Fe2 N7 90.54(15) . . ?
N5 Fe2 N7 172.68(17) . . ?
O5 Fe2 C44 175.57(17) . . ?
O6 Fe2 C44 86.95(18) . . ?
N5 Fe2 C44 91.65(19) . . ?
N7 Fe2 C44 93.63(18) . . ?
O5 Fe2 N6 91.64(15) . . ?
O6 Fe2 N6 177.96(15) . . ?
N5 Fe2 N6 84.78(18) . . ?
N7 Fe2 N6 90.06(17) . . ?
C44 Fe2 N6 91.07(19) . . ?
C1S O1S H1SO 109.5 . . ?
C2S O2S H2SO 109.5 . . ?
O2S C2S H2SA 109.5 . . ?
O2S C2S H2SB 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
O2S C2S H2SC 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
O1S C1S H1SA 109.5 . . ?
O1S C1S H1SB 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
O1S C1S H1SC 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?

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
O1 C1 C2 O3 -3.8(7) . . . . ?
C6 C1 C2 O3 177.5(4) . . . . ?
O1 C1 C2 C3 176.6(5) . . . . ?
C6 C1 C2 C3 -2.1(7) . . . . ?
O3 C2 C3 C4 179.2(5) . . . . ?
C1 C2 C3 C4 -1.2(8) . . . . ?
C2 C3 C4 C5 1.8(8) . . . . ?
C3 C4 C5 C6 1.1(8) . . . . ?
C4 C5 C6 C1 -4.6(8) . . . . ?
C4 C5 C6 C7 -177.1(5) . . . . ?
O1 C1 C6 C5 -173.7(4) . . . . ?
C2 C1 C6 C5 5.0(7) . . . . ?
O1 C1 C6 C7 -1.3(7) . . . . ?
C2 C1 C6 C7 177.4(4) . . . . ?
C5 C6 C7 N1 -169.3(5) . . . . ?
C1 C6 C7 N1 18.1(7) . . . . ?
N1 C8 C9 C10 66.9(6) . . . . ?
C8 C9 C10 N2 -61.6(7) . . . . ?
N2 C11 C12 N3 49.6(7) . . . . ?
N3 C13 C14 C15 170.1(5) . . . . ?
N3 C13 C14 C19 -6.4(8) . . . . ?
C19 C14 C15 C16 -0.5(9) . . . . ?
C13 C14 C15 C16 -177.1(6) . . . . ?
C14 C15 C16 C17 0.3(10) . . . . ?
C15 C16 C17 C18 0.3(10) . . . . ?
C16 C17 C18 O4 -179.8(6) . . . . ?
C16 C17 C18 C19 -0.6(9) . . . . ?
C15 C14 C19 O2 -178.8(5) . . . . ?
C13 C14 C19 O2 -2.4(8) . . . . ?
C15 C14 C19 C18 0.3(7) . . . . ?
C13 C14 C19 C18 176.7(5) . . . . ?
O4 C18 C19 O2 -1.2(7) . . . . ?
C17 C18 C19 O2 179.5(5) . . . . ?
O4 C18 C19 C14 179.6(5) . . . . ?
C17 C18 C19 C14 0.3(8) . . . . ?
O5 C23 C24 O7 3.3(7) . . . . ?
C28 C23 C24 O7 -179.3(4) . . . . ?
O5 C23 C24 C25 -175.8(5) . . . . ?
C28 C23 C24 C25 1.7(7) . . . . ?
O7 C24 C25 C26 -178.3(5) . . . . ?
C23 C24 C25 C26 0.6(8) . . . . ?
C24 C25 C26 C27 -0.9(9) . . . . ?
C25 C26 C27 C28 -1.3(9) . . . . ?
C26 C27 C28 C23 3.7(8) . . . . ?
C26 C27 C28 C29 177.1(5) . . . . ?
O5 C23 C28 C27 173.4(4) . . . . ?
C24 C23 C28 C27 -3.8(7) . . . . ?
O5 C23 C28 C29 0.2(7) . . . . ?
C24 C23 C28 C29 -177.1(4) . . . . ?
C27 C28 C29 N7 169.1(5) . . . . ?
C23 C28 C29 N7 -17.4(7) . . . . ?
N7 C30 C31 C32 -67.9(6) . . . . ?
C30 C31 C32 N6 64.0(6) . . . . ?
N6 C33 C34 N5 -50.3(6) . . . . ?
N5 C35 C36 C41 7.2(8) . . . . ?
N5 C35 C36 C37 -171.6(5) . . . . ?
C35 C36 C37 C38 178.0(6) . . . . ?
C41 C36 C37 C38 -1.0(9) . . . . ?
C36 C37 C38 C39 1.1(10) . . . . ?
C37 C38 C39 C40 -0.1(10) . . . . ?
C38 C39 C40 O8 -179.7(6) . . . . ?
C38 C39 C40 C41 -1.1(9) . . . . ?
C39 C40 C41 O6 -178.1(5) . . . . ?
O8 C40 C41 O6 0.6(7) . . . . ?
C39 C40 C41 C36 1.2(8) . . . . ?
O8 C40 C41 C36 179.9(5) . . . . ?
C35 C36 C41 O6 0.2(8) . . . . ?
C37 C36 C41 O6 179.1(5) . . . . ?
C35 C36 C41 C40 -179.0(5) . . . . ?
C37 C36 C41 C40 -0.2(7) . . . . ?
C6 C7 N1 C8 -166.9(4) . . . . ?
C6 C7 N1 Fe1 4.3(7) . . . . ?
C9 C8 N1 C7 105.5(5) . . . . ?
C9 C8 N1 Fe1 -66.1(5) . . . . ?
C9 C10 N2 C11 177.6(5) . . . . ?
C9 C10 N2 Fe1 53.7(6) . . . . ?
C12 C11 N2 C10 -170.3(5) . . . . ?
C12 C11 N2 Fe1 -39.5(5) . . . . ?
C14 C13 N3 C12 178.6(5) . . . . ?
C14 C13 N3 Fe1 5.4(8) . . . . ?
C11 C12 N3 C13 149.3(5) . . . . ?
C11 C12 N3 Fe1 -36.6(6) . . . . ?
C36 C35 N5 C34 -176.5(5) . . . . ?
C36 C35 N5 Fe2 -4.7(8) . . . . ?
C33 C34 N5 C35 -149.7(5) . . . . ?
C33 C34 N5 Fe2 37.5(5) . . . . ?
C31 C32 N6 C33 -180.0(5) . . . . ?
C31 C32 N6 Fe2 -55.5(5) . . . . ?
C34 C33 N6 C32 171.0(5) . . . . ?
C34 C33 N6 Fe2 40.1(5) . . . . ?
C28 C29 N7 C30 165.5(4) . . . . ?
C28 C29 N7 Fe2 -5.9(7) . . . . ?
C31 C30 N7 C29 -106.0(5) . . . . ?
C31 C30 N7 Fe2 65.7(5) . . . . ?
C2 C1 O1 Fe1 146.3(4) . . . . ?
C6 C1 O1 Fe1 -35.1(6) . . . . ?
C14 C19 O2 Fe1 10.8(7) . . . . ?
C18 C19 O2 Fe1 -168.3(3) . . . . ?
C3 C2 O3 C20 4.6(8) . . . . ?
C1 C2 O3 C20 -175.0(5) . . . . ?
C17 C18 O4 C21 -11.7(9) . . . . ?
C19 C18 O4 C21 169.0(5) . . . . ?
C24 C23 O5 Fe2 -145.0(4) . . . . ?
C28 C23 O5 Fe2 37.8(6) . . . . ?
C40 C41 O6 Fe2 170.3(3) . . . . ?
C36 C41 O6 Fe2 -8.9(6) . . . . ?
C25 C24 O7 C42 -11.3(8) . . . . ?
C23 C24 O7 C42 169.6(5) . . . . ?
C39 C40 O8 C43 10.8(9) . . . . ?
C41 C40 O8 C43 -167.9(6) . . . . ?
C19 O2 Fe1 N3 -9.3(4) . . . . ?
C19 O2 Fe1 O1 -95.1(4) . . . . ?
C19 O2 Fe1 N1 174.8(4) . . . . ?
C19 O2 Fe1 C22 80.8(4) . . . . ?
C19 O2 Fe1 N2 82(3) . . . . ?
C13 N3 Fe1 O2 1.6(4) . . . . ?
C12 N3 Fe1 O2 -172.1(4) . . . . ?
C13 N3 Fe1 O1 91.3(4) . . . . ?
C12 N3 Fe1 O1 -82.4(4) . . . . ?
C13 N3 Fe1 N1 142.4(15) . . . . ?
C12 N3 Fe1 N1 -31.3(17) . . . . ?
C13 N3 Fe1 C22 -85.5(5) . . . . ?
C12 N3 Fe1 C22 100.8(4) . . . . ?
C13 N3 Fe1 N2 -175.2(4) . . . . ?
C12 N3 Fe1 N2 11.0(4) . . . . ?
C1 O1 Fe1 O2 -47.1(3) . . . . ?
C1 O1 Fe1 N3 -141.9(4) . . . . ?
C1 O1 Fe1 N1 43.2(4) . . . . ?
C1 O1 Fe1 C22 -103.0(19) . . . . ?
C1 O1 Fe1 N2 133.1(4) . . . . ?
C7 N1 Fe1 O2 61.4(4) . . . . ?
C8 N1 Fe1 O2 -127.4(3) . . . . ?
C7 N1 Fe1 N3 -79.6(17) . . . . ?
C8 N1 Fe1 N3 91.6(16) . . . . ?
C7 N1 Fe1 O1 -28.7(4) . . . . ?
C8 N1 Fe1 O1 142.5(3) . . . . ?
C7 N1 Fe1 C22 148.5(4) . . . . ?
C8 N1 Fe1 C22 -40.3(4) . . . . ?
C7 N1 Fe1 N2 -121.8(4) . . . . ?
C8 N1 Fe1 N2 49.4(4) . . . . ?
N4 C22 Fe1 O2 -52(4) . . . . ?
N4 C22 Fe1 N3 43(4) . . . . ?
N4 C22 Fe1 O1 4(5) . . . . ?
N4 C22 Fe1 N1 -142(4) . . . . ?
N4 C22 Fe1 N2 128(4) . . . . ?
C10 N2 Fe1 O2 51(3) . . . . ?
C11 N2 Fe1 O2 -75(3) . . . . ?
C10 N2 Fe1 N3 141.9(4) . . . . ?
C11 N2 Fe1 N3 16.2(3) . . . . ?
C10 N2 Fe1 O1 -132.7(4) . . . . ?
C11 N2 Fe1 O1 101.7(3) . . . . ?
C10 N2 Fe1 N1 -42.6(4) . . . . ?
C11 N2 Fe1 N1 -168.2(3) . . . . ?
C10 N2 Fe1 C22 51.5(4) . . . . ?
C11 N2 Fe1 C22 -74.1(4) . . . . ?
C23 O5 Fe2 O6 44.5(3) . . . . ?
C23 O5 Fe2 N5 139.3(4) . . . . ?
C23 O5 Fe2 N7 -46.0(3) . . . . ?
C23 O5 Fe2 C44 96(2) . . . . ?
C23 O5 Fe2 N6 -136.1(3) . . . . ?
C41 O6 Fe2 O5 94.0(4) . . . . ?
C41 O6 Fe2 N5 8.9(4) . . . . ?
C41 O6 Fe2 N7 -176.1(4) . . . . ?
C41 O6 Fe2 C44 -82.5(4) . . . . ?
C41 O6 Fe2 N6 -69(4) . . . . ?
C35 N5 Fe2 O5 -92.2(4) . . . . ?
C34 N5 Fe2 O5 80.1(4) . . . . ?
C35 N5 Fe2 O6 -2.3(4) . . . . ?
C34 N5 Fe2 O6 170.0(3) . . . . ?
C35 N5 Fe2 N7 -139.0(13) . . . . ?
C34 N5 Fe2 N7 33.4(15) . . . . ?
C35 N5 Fe2 C44 84.7(5) . . . . ?
C34 N5 Fe2 C44 -102.9(4) . . . . ?
C35 N5 Fe2 N6 175.7(4) . . . . ?
C34 N5 Fe2 N6 -12.0(4) . . . . ?
C29 N7 Fe2 O5 31.0(4) . . . . ?
C30 N7 Fe2 O5 -140.4(3) . . . . ?
C29 N7 Fe2 O6 -59.3(4) . . . . ?
C30 N7 Fe2 O6 129.3(3) . . . . ?
C29 N7 Fe2 N5 77.5(15) . . . . ?
C30 N7 Fe2 N5 -93.8(14) . . . . ?
C29 N7 Fe2 C44 -146.3(4) . . . . ?
C30 N7 Fe2 C44 42.3(4) . . . . ?
C29 N7 Fe2 N6 122.6(4) . . . . ?
C30 N7 Fe2 N6 -48.7(3) . . . . ?
N8 C44 Fe2 O5 -7(5) . . . . ?
N8 C44 Fe2 O6 45(4) . . . . ?
N8 C44 Fe2 N5 -50(4) . . . . ?
N8 C44 Fe2 N7 135(4) . . . . ?
N8 C44 Fe2 N6 -135(4) . . . . ?
C32 N6 Fe2 O5 132.9(4) . . . . ?
C33 N6 Fe2 O5 -100.9(3) . . . . ?
C32 N6 Fe2 O6 -64(4) . . . . ?
C33 N6 Fe2 O6 62(4) . . . . ?
C32 N6 Fe2 N5 -142.1(4) . . . . ?
C33 N6 Fe2 N5 -15.9(3) . . . . ?
C32 N6 Fe2 N7 43.1(4) . . . . ?
C33 N6 Fe2 N7 169.3(3) . . . . ?
C32 N6 Fe2 C44 -50.6(4) . . . . ?
C33 N6 Fe2 C44 75.6(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.953
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.953
_refine_diff_density_max         0.689
_refine_diff_density_min         -0.620
_refine_diff_density_rms         0.163

# Attachment '- 1b_Fe3esalpetCN_FIN.cif'

data_shelxl2
_database_code_depnum_ccdc_archive 'CCDC 823941'
#TrackingRef '- 1b_Fe3esalpetCN_FIN.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
cyanido-(N,N'-bis(2-oxy-3-ethoxy-benzylidene)
-1,6-diamino-4-azahexane)-iron(iii)
;
_chemical_name_common            
;
cyanido-(N,N'-bis(2-oxy-3-ethoxy-benzylidene) -1,6-diamino-4-
azahexane)-iron(iii)
;
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H29 Fe N4 O4'
_chemical_formula_sum            'C24 H29 Fe N4 O4'
_chemical_formula_weight         493.36

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           trigonal
_symmetry_space_group_name_H-M   R-3

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   27.2418(7)
_cell_length_b                   27.2418(7)
_cell_length_c                   17.5466(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     11277.0(5)
_cell_formula_units_Z            18
_cell_measurement_temperature    304(2)
_cell_measurement_reflns_used    3546
_cell_measurement_theta_min      2.47
_cell_measurement_theta_max      26.35

_exptl_crystal_description       needle
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4662
_exptl_absorpt_coefficient_mu    0.637
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7412
_exptl_absorpt_correction_T_max  0.8030
_exptl_absorpt_process_details   
;CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.5 (release 18-04-2008 CrysAlis171 .NET)
(compiled Apr 18 2008,18:17:43)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm
;

_exptl_special_details           
;
face-indexed (CrysAlis RED; Oxford Diffraction, 2006)
;

_diffrn_ambient_temperature      304(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  
'Goniometer KM4/Xcalibur detector: Sapphire2 (large Be window)'

_diffrn_measurement_method       
;
Rotation method data acquisition using omega and phi scans
;
_diffrn_detector_area_resol_mean 8.4012
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            34620
_diffrn_reflns_av_R_equivalents  0.0241
_diffrn_reflns_av_sigmaI/netI    0.0131
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.48
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4409
_reflns_number_gt                3367
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.'
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    'MERCURY (Macrae et al., 2006)'
_computing_publication_material  ' enCIFer (Allen et al., 2004)'

_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.
;

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.500 186 25 ' '
2 0.333 0.667 0.167 185 25 ' '
3 0.667 0.333 0.833 185 25 ' '
_platon_squeeze_details          
;
;

_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^)+(0.0735P)^2^+36.3512P] 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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4409
_refine_ls_number_parameters     299
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0713
_refine_ls_R_factor_gt           0.0478
_refine_ls_wR_factor_ref         0.1635
_refine_ls_wR_factor_gt          0.1260
_refine_ls_goodness_of_fit_ref   1.180
_refine_ls_restrained_S_all      1.180
_refine_ls_shift/su_max          0.001
_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
C1 C 0.46003(14) 0.08549(14) 0.67104(17) 0.0450(7) Uani 1 1 d . . .
C2 C 0.47674(16) 0.13079(16) 0.72305(19) 0.0554(9) Uani 1 1 d . . .
C3 C 0.52384(19) 0.1479(2) 0.7680(2) 0.0730(12) Uani 1 1 d . . .
H3 H 0.5342 0.1779 0.8016 0.088 Uiso 1 1 calc R . .
C4 C 0.55596(19) 0.1222(2) 0.7648(3) 0.0776(13) Uani 1 1 d . . .
H4 H 0.5872 0.1340 0.7966 0.093 Uiso 1 1 calc R . .
C5 C 0.54145(17) 0.07871(19) 0.7143(2) 0.0665(10) Uani 1 1 d . . .
H5 H 0.5630 0.0610 0.7119 0.080 Uiso 1 1 calc R . .
C6 C 0.49458(14) 0.06075(15) 0.66628(18) 0.0492(8) Uani 1 1 d . . .
C7 C 0.47811(14) 0.01203(15) 0.61818(19) 0.0476(8) Uani 1 1 d . . .
H7 H 0.4942 -0.0104 0.6285 0.057 Uiso 1 1 calc R . .
C8 C 0.42149(16) -0.06039(15) 0.5329(2) 0.0529(8) Uani 1 1 d . . .
H8A H 0.4446 -0.0758 0.5510 0.063 Uiso 1 1 calc R . .
H8B H 0.4230 -0.0594 0.4776 0.063 Uiso 1 1 calc R . .
C9 C 0.36067(17) -0.09757(16) 0.5592(2) 0.0589(9) Uani 1 1 d . . .
H9A H 0.3485 -0.1367 0.5464 0.071 Uiso 1 1 calc R . .
H9B H 0.3593 -0.0950 0.6142 0.071 Uiso 1 1 calc R . .
C10 C 0.31955(16) -0.08174(16) 0.5243(2) 0.0601(9) Uani 1 1 d . . .
H10A H 0.3212 -0.0837 0.4692 0.072 Uiso 1 1 calc R . .
H10B H 0.2814 -0.1091 0.5402 0.072 Uiso 1 1 calc R . .
C11 C 0.28989(16) -0.0110(2) 0.5116(2) 0.0645(10) Uani 1 1 d . . .
H11A H 0.2528 -0.0342 0.5342 0.077 Uiso 1 1 calc R . .
H11B H 0.2870 -0.0181 0.4571 0.077 Uiso 1 1 calc R . .
C12 C 0.31082(18) 0.0507(2) 0.5267(2) 0.0661(11) Uani 1 1 d . . .
H12B H 0.2888 0.0633 0.4978 0.079 Uiso 1 1 calc R . .
H12A H 0.3072 0.0567 0.5805 0.079 Uiso 1 1 calc R . .
C13 C 0.3909(2) 0.13060(18) 0.4707(2) 0.0622(10) Uani 1 1 d . . .
H13 H 0.3660 0.1431 0.4571 0.075 Uiso 1 1 calc R . .
C14 C 0.4496(2) 0.16666(16) 0.4534(2) 0.0594(10) Uani 1 1 d . . .
C15 C 0.4657(3) 0.2188(2) 0.4154(2) 0.0816(15) Uani 1 1 d . . .
H15 H 0.4378 0.2265 0.3988 0.098 Uiso 1 1 calc R . .
C16 C 0.5208(3) 0.2573(2) 0.4033(3) 0.0950(18) Uani 1 1 d . . .
H16 H 0.5308 0.2911 0.3782 0.114 Uiso 1 1 calc R . .
C17 C 0.5619(3) 0.24603(19) 0.4281(3) 0.0888(16) Uani 1 1 d . . .
H17 H 0.5997 0.2729 0.4195 0.107 Uiso 1 1 calc R . .
C18 C 0.5496(2) 0.19674(16) 0.4653(2) 0.0641(11) Uani 1 1 d . . .
C19 C 0.49170(17) 0.15366(15) 0.47656(18) 0.0521(8) Uani 1 1 d . . .
C20 C 0.4427(4) 0.1866(3) 0.6670(4) 0.120(2) Uani 1 1 d . . .
H20A H 0.4809 0.2105 0.6481 0.144 Uiso 1 1 calc R . .
H20B H 0.4213 0.1593 0.6274 0.144 Uiso 1 1 calc R . .
C21 C 0.4189(6) 0.2193(5) 0.6798(6) 0.212(6) Uani 1 1 d . . .
H21A H 0.4186 0.2377 0.6333 0.318 Uiso 1 1 calc R . .
H21B H 0.4405 0.2474 0.7176 0.318 Uiso 1 1 calc R . .
H21C H 0.3807 0.1960 0.6975 0.318 Uiso 1 1 calc R . .
C24 C 0.40517(15) 0.01937(15) 0.4215(2) 0.0495(8) Uani 1 1 d . . .
N1 N 0.44340(11) -0.00289(11) 0.56286(15) 0.0437(6) Uani 1 1 d . . .
N2 N 0.33160(12) -0.02439(13) 0.54610(16) 0.0495(7) Uani 1 1 d . . .
H200 H 0.3256 -0.0258 0.5973 0.059 Uiso 1 1 calc R . .
N3 N 0.37003(13) 0.08215(14) 0.50371(16) 0.0530(7) Uani 1 1 d . . .
N4 N 0.40259(17) 0.00812(17) 0.3611(2) 0.0724(10) Uani 1 1 d . . .
O1 O 0.41278(9) 0.06722(10) 0.63197(12) 0.0474(5) Uani 1 1 d . . .
O2 O 0.48163(10) 0.10640(9) 0.50934(13) 0.0485(5) Uani 1 1 d . . .
O3 O 0.44508(14) 0.15679(13) 0.73181(16) 0.0733(8) Uani 1 1 d . . .
O4 O 0.59239(13) 0.18791(12) 0.49005(19) 0.0751(8) Uani 1 1 d . . .
Fe1 Fe 0.409594(19) 0.042481(19) 0.52907(2) 0.04042(19) Uani 1 1 d . . .
C22A C 0.6023(3) 0.1961(3) 0.5688(3) 0.112(2) Uani 1 1 d . . .
H22A H 0.5995 0.2288 0.5837 0.135 Uiso 1 1 calc R . .
H22B H 0.5724 0.1634 0.5949 0.135 Uiso 1 1 calc R . .
C23A C 0.6521(4) 0.2037(7) 0.5935(6) 0.272(9) Uani 1 1 d . . .
H23A H 0.6548 0.2096 0.6476 0.408 Uiso 1 1 calc R . .
H23B H 0.6824 0.2362 0.5687 0.408 Uiso 1 1 calc R . .
H23C H 0.6549 0.1707 0.5818 0.408 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
C1 0.0466(18) 0.0501(18) 0.0329(15) 0.0062(13) 0.0024(13) 0.0202(15)
C2 0.060(2) 0.056(2) 0.0413(18) -0.0029(15) 0.0034(15) 0.0221(18)
C3 0.073(3) 0.072(3) 0.049(2) -0.0104(19) -0.0085(19) 0.018(2)
C4 0.060(2) 0.093(3) 0.065(3) -0.006(2) -0.019(2) 0.027(2)
C5 0.055(2) 0.079(3) 0.063(2) 0.004(2) -0.0131(18) 0.031(2)
C6 0.0465(18) 0.056(2) 0.0406(17) 0.0072(15) -0.0027(14) 0.0222(16)
C7 0.0442(18) 0.0522(19) 0.0501(19) 0.0114(15) 0.0084(15) 0.0269(15)
C8 0.065(2) 0.0476(19) 0.0520(19) 0.0047(15) 0.0103(16) 0.0325(17)
C9 0.067(2) 0.0447(19) 0.058(2) 0.0069(16) 0.0098(17) 0.0221(17)
C10 0.052(2) 0.055(2) 0.059(2) -0.0050(17) 0.0036(17) 0.0157(17)
C11 0.050(2) 0.093(3) 0.054(2) 0.002(2) -0.0032(16) 0.038(2)
C12 0.071(3) 0.093(3) 0.058(2) -0.010(2) -0.0100(19) 0.059(2)
C13 0.097(3) 0.072(3) 0.0444(19) -0.0058(18) -0.0121(19) 0.062(3)
C14 0.093(3) 0.054(2) 0.0433(18) -0.0002(15) 0.0020(18) 0.045(2)
C15 0.143(5) 0.069(3) 0.059(2) 0.001(2) 0.003(3) 0.073(3)
C16 0.156(6) 0.060(3) 0.075(3) 0.018(2) 0.032(3) 0.058(4)
C17 0.120(4) 0.049(2) 0.089(3) 0.011(2) 0.043(3) 0.036(3)
C18 0.084(3) 0.045(2) 0.055(2) -0.0013(16) 0.018(2) 0.025(2)
C19 0.077(2) 0.0493(19) 0.0355(16) -0.0018(14) 0.0068(16) 0.0358(18)
C20 0.197(8) 0.132(5) 0.087(4) -0.010(4) 0.000(4) 0.124(6)
C21 0.331(16) 0.275(14) 0.165(9) -0.017(9) -0.024(9) 0.253(14)
C24 0.053(2) 0.0498(19) 0.052(2) 0.0036(16) -0.0024(15) 0.0307(16)
N1 0.0442(14) 0.0461(15) 0.0428(14) 0.0040(11) 0.0064(12) 0.0242(12)
N2 0.0477(15) 0.0638(18) 0.0388(14) -0.0008(12) 0.0037(12) 0.0293(14)
N3 0.0605(18) 0.070(2) 0.0431(15) -0.0098(14) -0.0088(13) 0.0437(16)
N4 0.094(3) 0.089(3) 0.052(2) 0.0025(18) -0.0027(18) 0.060(2)
O1 0.0492(13) 0.0596(14) 0.0395(11) -0.0078(10) -0.0018(9) 0.0316(11)
O2 0.0533(13) 0.0448(12) 0.0504(13) 0.0050(10) 0.0052(10) 0.0269(11)
O3 0.090(2) 0.0772(19) 0.0586(16) -0.0157(14) 0.0004(14) 0.0462(17)
O4 0.0668(18) 0.0584(17) 0.089(2) -0.0028(15) 0.0178(15) 0.0231(14)
Fe1 0.0461(3) 0.0470(3) 0.0340(3) 0.00068(17) -0.00006(17) 0.0277(2)
C22A 0.093(4) 0.151(6) 0.085(4) 0.004(4) 0.007(3) 0.056(4)
C23A 0.116(7) 0.41(2) 0.115(7) -0.048(9) -0.008(6) -0.002(10)

_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
C1 O1 1.317(4) . ?
C1 C6 1.408(5) . ?
C1 C2 1.415(5) . ?
C2 O3 1.371(5) . ?
C2 C3 1.374(6) . ?
C3 C4 1.369(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.370(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.398(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.442(5) . ?
C7 N1 1.272(4) . ?
C7 H7 0.9300 . ?
C8 N1 1.467(4) . ?
C8 C9 1.519(5) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.517(6) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 N2 1.477(5) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 N2 1.486(5) . ?
C11 C12 1.503(6) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 N3 1.455(5) . ?
C12 H12B 0.9700 . ?
C12 H12A 0.9700 . ?
C13 N3 1.285(5) . ?
C13 C14 1.430(6) . ?
C13 H13 0.9300 . ?
C14 C19 1.418(5) . ?
C14 C15 1.427(6) . ?
C15 C16 1.351(8) . ?
C15 H15 0.9300 . ?
C16 C17 1.371(8) . ?
C16 H16 0.9300 . ?
C17 C18 1.375(6) . ?
C17 H17 0.9300 . ?
C18 O4 1.373(6) . ?
C18 C19 1.433(6) . ?
C19 O2 1.308(4) . ?
C20 C21 1.360(10) . ?
C20 O3 1.416(7) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C24 N4 1.096(5) . ?
C24 Fe1 1.974(4) . ?
N1 Fe1 1.966(3) . ?
N2 Fe1 2.013(3) . ?
N2 H200 0.9100 . ?
N3 Fe1 1.921(3) . ?
O1 Fe1 1.914(2) . ?
O2 Fe1 1.894(2) . ?
O4 C22A 1.404(7) . ?
C22A C23A 1.337(13) . ?
C22A H22A 0.9700 . ?
C22A H22B 0.9700 . ?
C23A H23A 0.9600 . ?
C23A H23B 0.9600 . ?
C23A H23C 0.9600 . ?

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 C1 C6 123.3(3) . . ?
O1 C1 C2 119.5(3) . . ?
C6 C1 C2 117.1(3) . . ?
O3 C2 C3 118.8(4) . . ?
O3 C2 C1 120.8(3) . . ?
C3 C2 C1 120.3(4) . . ?
C4 C3 C2 122.0(4) . . ?
C4 C3 H3 119.0 . . ?
C2 C3 H3 119.0 . . ?
C3 C4 C5 119.1(4) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
C4 C5 C6 120.7(4) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C5 C6 C1 120.6(4) . . ?
C5 C6 C7 119.0(3) . . ?
C1 C6 C7 120.0(3) . . ?
N1 C7 C6 125.5(3) . . ?
N1 C7 H7 117.3 . . ?
C6 C7 H7 117.3 . . ?
N1 C8 C9 109.2(3) . . ?
N1 C8 H8A 109.8 . . ?
C9 C8 H8A 109.8 . . ?
N1 C8 H8B 109.8 . . ?
C9 C8 H8B 109.8 . . ?
H8A C8 H8B 108.3 . . ?
C10 C9 C8 113.7(3) . . ?
C10 C9 H9A 108.8 . . ?
C8 C9 H9A 108.8 . . ?
C10 C9 H9B 108.8 . . ?
C8 C9 H9B 108.8 . . ?
H9A C9 H9B 107.7 . . ?
N2 C10 C9 113.0(3) . . ?
N2 C10 H10A 109.0 . . ?
C9 C10 H10A 109.0 . . ?
N2 C10 H10B 109.0 . . ?
C9 C10 H10B 109.0 . . ?
H10A C10 H10B 107.8 . . ?
N2 C11 C12 107.1(3) . . ?
N2 C11 H11A 110.3 . . ?
C12 C11 H11A 110.3 . . ?
N2 C11 H11B 110.3 . . ?
C12 C11 H11B 110.3 . . ?
H11A C11 H11B 108.6 . . ?
N3 C12 C11 107.4(3) . . ?
N3 C12 H12B 110.2 . . ?
C11 C12 H12B 110.2 . . ?
N3 C12 H12A 110.2 . . ?
C11 C12 H12A 110.2 . . ?
H12B C12 H12A 108.5 . . ?
N3 C13 C14 124.7(3) . . ?
N3 C13 H13 117.6 . . ?
C14 C13 H13 117.6 . . ?
C19 C14 C15 119.9(4) . . ?
C19 C14 C13 122.3(3) . . ?
C15 C14 C13 117.7(4) . . ?
C16 C15 C14 120.9(5) . . ?
C16 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C15 C16 C17 119.5(4) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
C16 C17 C18 122.7(5) . . ?
C16 C17 H17 118.6 . . ?
C18 C17 H17 118.6 . . ?
O4 C18 C17 120.5(4) . . ?
O4 C18 C19 119.7(3) . . ?
C17 C18 C19 119.8(5) . . ?
O2 C19 C14 125.0(4) . . ?
O2 C19 C18 118.0(3) . . ?
C14 C19 C18 116.9(3) . . ?
C21 C20 O3 114.6(6) . . ?
C21 C20 H20A 108.6 . . ?
O3 C20 H20A 108.6 . . ?
C21 C20 H20B 108.6 . . ?
O3 C20 H20B 108.6 . . ?
H20A C20 H20B 107.6 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N4 C24 Fe1 177.6(3) . . ?
C7 N1 C8 117.1(3) . . ?
C7 N1 Fe1 122.4(2) . . ?
C8 N1 Fe1 119.6(2) . . ?
C10 N2 C11 111.2(3) . . ?
C10 N2 Fe1 119.6(2) . . ?
C11 N2 Fe1 107.9(2) . . ?
C10 N2 H200 105.7 . . ?
C11 N2 H200 105.7 . . ?
Fe1 N2 H200 105.7 . . ?
C13 N3 C12 121.4(3) . . ?
C13 N3 Fe1 126.7(3) . . ?
C12 N3 Fe1 111.9(2) . . ?
C1 O1 Fe1 119.2(2) . . ?
C19 O2 Fe1 126.6(2) . . ?
C2 O3 C20 115.2(4) . . ?
C18 O4 C22A 113.4(4) . . ?
O2 Fe1 O1 90.28(10) . . ?
O2 Fe1 N3 93.17(12) . . ?
O1 Fe1 N3 87.70(11) . . ?
O2 Fe1 N1 92.15(11) . . ?
O1 Fe1 N1 89.07(11) . . ?
N3 Fe1 N1 173.79(12) . . ?
O2 Fe1 C24 89.34(13) . . ?
O1 Fe1 C24 177.42(12) . . ?
N3 Fe1 C24 89.77(13) . . ?
N1 Fe1 C24 93.49(12) . . ?
O2 Fe1 N2 177.41(11) . . ?
O1 Fe1 N2 91.15(11) . . ?
N3 Fe1 N2 84.74(13) . . ?
N1 Fe1 N2 90.03(12) . . ?
C24 Fe1 N2 89.13(13) . . ?
C23A C22A O4 116.3(6) . . ?
C23A C22A H22A 108.2 . . ?
O4 C22A H22A 108.2 . . ?
C23A C22A H22B 108.2 . . ?
O4 C22A H22B 108.2 . . ?
H22A C22A H22B 107.4 . . ?
C22A C23A H23A 109.5 . . ?
C22A C23A H23B 109.5 . . ?
H23A C23A H23B 109.5 . . ?
C22A C23A H23C 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?

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
O1 C1 C2 O3 -1.6(5) . . . . ?
C6 C1 C2 O3 -179.2(3) . . . . ?
O1 C1 C2 C3 175.6(3) . . . . ?
C6 C1 C2 C3 -2.0(5) . . . . ?
O3 C2 C3 C4 177.0(4) . . . . ?
C1 C2 C3 C4 -0.4(6) . . . . ?
C2 C3 C4 C5 1.3(7) . . . . ?
C3 C4 C5 C6 0.1(7) . . . . ?
C4 C5 C6 C1 -2.5(6) . . . . ?
C4 C5 C6 C7 -175.2(4) . . . . ?
O1 C1 C6 C5 -174.1(3) . . . . ?
C2 C1 C6 C5 3.4(5) . . . . ?
O1 C1 C6 C7 -1.6(5) . . . . ?
C2 C1 C6 C7 175.9(3) . . . . ?
C5 C6 C7 N1 -166.8(3) . . . . ?
C1 C6 C7 N1 20.5(5) . . . . ?
N1 C8 C9 C10 67.8(4) . . . . ?
C8 C9 C10 N2 -63.6(4) . . . . ?
N2 C11 C12 N3 49.9(4) . . . . ?
N3 C13 C14 C19 -4.7(6) . . . . ?
N3 C13 C14 C15 179.0(4) . . . . ?
C19 C14 C15 C16 -2.3(6) . . . . ?
C13 C14 C15 C16 174.1(4) . . . . ?
C14 C15 C16 C17 -0.3(7) . . . . ?
C15 C16 C17 C18 0.2(8) . . . . ?
C16 C17 C18 O4 -179.0(4) . . . . ?
C16 C17 C18 C19 2.5(7) . . . . ?
C15 C14 C19 O2 -177.5(3) . . . . ?
C13 C14 C19 O2 6.2(5) . . . . ?
C15 C14 C19 C18 4.8(5) . . . . ?
C13 C14 C19 C18 -171.5(3) . . . . ?
O4 C18 C19 O2 -1.2(5) . . . . ?
C17 C18 C19 O2 177.3(3) . . . . ?
O4 C18 C19 C14 176.6(3) . . . . ?
C17 C18 C19 C14 -4.9(5) . . . . ?
C6 C7 N1 C8 -165.4(3) . . . . ?
C6 C7 N1 Fe1 4.3(5) . . . . ?
C9 C8 N1 C7 105.2(3) . . . . ?
C9 C8 N1 Fe1 -64.8(3) . . . . ?
C9 C10 N2 C11 -179.2(3) . . . . ?
C9 C10 N2 Fe1 53.9(4) . . . . ?
C12 C11 N2 C10 -171.3(3) . . . . ?
C12 C11 N2 Fe1 -38.3(3) . . . . ?
C14 C13 N3 C12 173.3(3) . . . . ?
C14 C13 N3 Fe1 -6.5(5) . . . . ?
C11 C12 N3 C13 141.6(3) . . . . ?
C11 C12 N3 Fe1 -38.5(3) . . . . ?
C6 C1 O1 Fe1 -38.7(4) . . . . ?
C2 C1 O1 Fe1 143.9(3) . . . . ?
C14 C19 O2 Fe1 3.7(5) . . . . ?
C18 C19 O2 Fe1 -178.6(2) . . . . ?
C3 C2 O3 C20 117.3(5) . . . . ?
C1 C2 O3 C20 -65.4(6) . . . . ?
C21 C20 O3 C2 -170.2(8) . . . . ?
C17 C18 O4 C22A 102.9(5) . . . . ?
C19 C18 O4 C22A -78.6(5) . . . . ?
C19 O2 Fe1 O1 -98.2(3) . . . . ?
C19 O2 Fe1 N3 -10.5(3) . . . . ?
C19 O2 Fe1 N1 172.7(3) . . . . ?
C19 O2 Fe1 C24 79.2(3) . . . . ?
C19 O2 Fe1 N2 25(3) . . . . ?
C1 O1 Fe1 O2 -44.5(2) . . . . ?
C1 O1 Fe1 N3 -137.7(3) . . . . ?
C1 O1 Fe1 N1 47.6(2) . . . . ?
C1 O1 Fe1 C24 -126(3) . . . . ?
C1 O1 Fe1 N2 137.6(2) . . . . ?
C13 N3 Fe1 O2 12.0(3) . . . . ?
C12 N3 Fe1 O2 -167.8(2) . . . . ?
C13 N3 Fe1 O1 102.1(3) . . . . ?
C12 N3 Fe1 O1 -77.7(2) . . . . ?
C13 N3 Fe1 N1 160.9(10) . . . . ?
C12 N3 Fe1 N1 -18.9(12) . . . . ?
C13 N3 Fe1 C24 -77.4(3) . . . . ?
C12 N3 Fe1 C24 102.8(3) . . . . ?
C13 N3 Fe1 N2 -166.5(3) . . . . ?
C12 N3 Fe1 N2 13.7(2) . . . . ?
C7 N1 Fe1 O2 58.7(3) . . . . ?
C8 N1 Fe1 O2 -131.8(2) . . . . ?
C7 N1 Fe1 O1 -31.5(3) . . . . ?
C8 N1 Fe1 O1 137.9(2) . . . . ?
C7 N1 Fe1 N3 -90.2(11) . . . . ?
C8 N1 Fe1 N3 79.2(11) . . . . ?
C7 N1 Fe1 C24 148.2(3) . . . . ?
C8 N1 Fe1 C24 -42.4(2) . . . . ?
C7 N1 Fe1 N2 -122.7(3) . . . . ?
C8 N1 Fe1 N2 46.8(2) . . . . ?
N4 C24 Fe1 O2 -68(9) . . . . ?
N4 C24 Fe1 O1 14(11) . . . . ?
N4 C24 Fe1 N3 25(9) . . . . ?
N4 C24 Fe1 N1 -160(9) . . . . ?
N4 C24 Fe1 N2 110(9) . . . . ?
C10 N2 Fe1 O2 107(2) . . . . ?
C11 N2 Fe1 O2 -22(3) . . . . ?
C10 N2 Fe1 O1 -129.6(3) . . . . ?
C11 N2 Fe1 O1 102.0(2) . . . . ?
C10 N2 Fe1 N3 142.8(3) . . . . ?
C11 N2 Fe1 N3 14.4(2) . . . . ?
C10 N2 Fe1 N1 -40.5(3) . . . . ?
C11 N2 Fe1 N1 -168.9(2) . . . . ?
C10 N2 Fe1 C24 53.0(3) . . . . ?
C11 N2 Fe1 C24 -75.5(2) . . . . ?
C18 O4 C22A C23A -162.1(9) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.645
_refine_diff_density_min         -0.684
_refine_diff_density_rms         0.089


# Attachment '- 2a_FetsalpetNCS_FIN.cif'

data_[FetsalpetNCS]
_database_code_depnum_ccdc_archive 'CCDC 823942'
#TrackingRef '- 2a_FetsalpetNCS_FIN.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H41 Fe N4 O2 S'
_chemical_formula_sum            'C30 H41 Fe N4 O2 S'
_chemical_formula_weight         577.58

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'
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   P21/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                   16.093(3)
_cell_length_b                   11.480(2)
_cell_length_c                   17.222(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.06(3)
_cell_angle_gamma                90.00
_cell_volume                     3111.5(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    4755
_cell_measurement_theta_min      3.66
_cell_measurement_theta_max      27.22

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1228
_exptl_absorpt_coefficient_mu    0.583
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.885
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.5 (release 18-04-2008 CrysAlis171 .NET)
(compiled Apr 18 2008,18:17:43)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm
;

_exptl_special_details           
;
face-indexed (CrysAlis RED; Oxford Diffraction, 2006)
;

_diffrn_ambient_temperature      298(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  
'Goniometer KM4/Xcalibur detector: Sapphire2 (large Be window)'
_diffrn_measurement_method       
;
Rotation method data acquisition using omega and phi scans
;
_diffrn_detector_area_resol_mean 8.4012
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            84726
_diffrn_reflns_av_R_equivalents  0.0711
_diffrn_reflns_av_sigmaI/netI    0.0375
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.14
_diffrn_reflns_theta_max         26.37
_reflns_number_total             6331
_reflns_number_gt                4328
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.'
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    'MERCURY (Macrae et al., 2006)'
_computing_publication_material  ' enCIFer (Allen et al., 2004)'

_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^)+(0.0597P)^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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6331
_refine_ls_number_parameters     349
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0336
_refine_ls_wR_factor_ref         0.0899
_refine_ls_wR_factor_gt          0.0861
_refine_ls_goodness_of_fit_ref   0.916
_refine_ls_restrained_S_all      0.916
_refine_ls_shift/su_max          0.002
_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
C1 C 0.79564(12) 0.12954(16) 0.39950(10) 0.0435(4) Uani 1 1 d . . .
C2 C 0.85788(12) 0.14727(17) 0.47000(10) 0.0472(5) Uani 1 1 d . . .
C3 C 0.92207(13) 0.22644(19) 0.46774(12) 0.0567(5) Uani 1 1 d . . .
H3 H 0.9630 0.2378 0.5140 0.068 Uiso 1 1 calc R . .
C4 C 0.92948(14) 0.29047(19) 0.40052(13) 0.0597(5) Uani 1 1 d . . .
C5 C 0.86913(14) 0.27303(19) 0.33311(13) 0.0604(5) Uani 1 1 d . . .
H5 H 0.8728 0.3145 0.2876 0.072 Uiso 1 1 calc R . .
C6 C 0.80151(13) 0.19427(17) 0.33023(11) 0.0499(5) Uani 1 1 d . . .
C7 C 0.74310(14) 0.17871(18) 0.25566(11) 0.0526(5) Uani 1 1 d . . .
H7 H 0.7545 0.2202 0.2127 0.063 Uiso 1 1 calc R . .
C8 C 0.62349(14) 0.10607(19) 0.16246(10) 0.0575(5) Uani 1 1 d . . .
H8A H 0.6337 0.0331 0.1376 0.069 Uiso 1 1 calc R . .
H8B H 0.6361 0.1697 0.1297 0.069 Uiso 1 1 calc R . .
C9 C 0.53190(14) 0.11269(18) 0.17108(11) 0.0547(5) Uani 1 1 d . . .
H9A H 0.5197 0.1900 0.1885 0.066 Uiso 1 1 calc R . .
H9B H 0.4942 0.0975 0.1203 0.066 Uiso 1 1 calc R . .
C10 C 0.43214(13) 0.03999(19) 0.24803(12) 0.0564(5) Uani 1 1 d . . .
H10A H 0.3898 0.0330 0.1991 0.068 Uiso 1 1 calc R . .
H10B H 0.4279 0.1179 0.2687 0.068 Uiso 1 1 calc R . .
C11 C 0.41232(13) -0.04778(19) 0.30744(12) 0.0578(5) Uani 1 1 d . . .
H11A H 0.4190 -0.1254 0.2873 0.069 Uiso 1 1 calc R . .
H11B H 0.3531 -0.0389 0.3105 0.069 Uiso 1 1 calc R . .
C12 C 0.46648(13) -0.03922(18) 0.39154(12) 0.0539(5) Uani 1 1 d . . .
H12A H 0.4656 0.0401 0.4108 0.065 Uiso 1 1 calc R . .
H12B H 0.4433 -0.0897 0.4269 0.065 Uiso 1 1 calc R . .
C13 C 0.58242(12) -0.17011(16) 0.42564(9) 0.0420(4) Uani 1 1 d . . .
H13 H 0.5517 -0.2025 0.4604 0.050 Uiso 1 1 calc R . .
C14 C 0.65705(11) -0.23190(15) 0.41525(9) 0.0400(4) Uani 1 1 d . . .
C15 C 0.68452(12) -0.32667(17) 0.46520(10) 0.0483(5) Uani 1 1 d . . .
H15 H 0.6583 -0.3416 0.5074 0.058 Uiso 1 1 calc R . .
C16 C 0.74900(13) -0.39795(18) 0.45346(12) 0.0537(5) Uani 1 1 d . . .
C17 C 0.78700(13) -0.37193(17) 0.38937(11) 0.0524(5) Uani 1 1 d . . .
H17 H 0.8318 -0.4188 0.3819 0.063 Uiso 1 1 calc R . .
C18 C 0.76239(11) -0.28112(16) 0.33629(10) 0.0435(4) Uani 1 1 d . . .
C19 C 0.69438(11) -0.20985(15) 0.34878(9) 0.0395(4) Uani 1 1 d . . .
C20 C 0.85373(13) 0.0768(2) 0.54491(10) 0.0573(5) Uani 1 1 d . . .
C21 C 0.76907(16) 0.1006(3) 0.57016(13) 0.0821(8) Uani 1 1 d . . .
H21A H 0.7231 0.0699 0.5308 0.123 Uiso 1 1 calc R . .
H21B H 0.7617 0.1831 0.5751 0.123 Uiso 1 1 calc R . .
H21C H 0.7696 0.0638 0.6203 0.123 Uiso 1 1 calc R . .
C22 C 0.86296(17) -0.0531(2) 0.52956(13) 0.0754(7) Uani 1 1 d . . .
H22A H 0.8180 -0.0775 0.4868 0.113 Uiso 1 1 calc R . .
H22B H 0.8598 -0.0962 0.5766 0.113 Uiso 1 1 calc R . .
H22C H 0.9168 -0.0672 0.5157 0.113 Uiso 1 1 calc R . .
C23 C 0.92561(19) 0.1121(3) 0.61526(13) 0.1055(11) Uani 1 1 d . . .
H23A H 0.9213 0.0669 0.6612 0.158 Uiso 1 1 calc R . .
H23B H 0.9206 0.1933 0.6266 0.158 Uiso 1 1 calc R . .
H23C H 0.9796 0.0978 0.6017 0.158 Uiso 1 1 calc R . .
C24 C 1.00243(17) 0.3751(2) 0.40344(17) 0.0863(8) Uani 1 1 d . . .
H24A H 1.0378 0.3749 0.4558 0.129 Uiso 0.50 1 calc PR . .
H24B H 0.9803 0.4520 0.3908 0.129 Uiso 0.50 1 calc PR . .
H24C H 1.0354 0.3518 0.3656 0.129 Uiso 0.50 1 calc PR . .
H24D H 0.9979 0.4109 0.3523 0.129 Uiso 0.50 1 calc PR . .
H24E H 1.0554 0.3338 0.4173 0.129 Uiso 0.50 1 calc PR . .
H24F H 1.0002 0.4340 0.4425 0.129 Uiso 0.50 1 calc PR . .
C25 C 0.80748(13) -0.25535(18) 0.26798(11) 0.0509(5) Uani 1 1 d . . .
C26 C 0.74493(15) -0.2706(2) 0.18746(11) 0.0679(6) Uani 1 1 d . . .
H26A H 0.7271 -0.3505 0.1811 0.102 Uiso 1 1 calc R . .
H26B H 0.7725 -0.2492 0.1452 0.102 Uiso 1 1 calc R . .
H26C H 0.6963 -0.2216 0.1859 0.102 Uiso 1 1 calc R . .
C27 C 0.88301(16) -0.3378(2) 0.26889(15) 0.0775(7) Uani 1 1 d . . .
H27A H 0.9222 -0.3318 0.3191 0.116 Uiso 1 1 calc R . .
H27B H 0.9112 -0.3166 0.2270 0.116 Uiso 1 1 calc R . .
H27C H 0.8628 -0.4165 0.2611 0.116 Uiso 1 1 calc R . .
C28 C 0.84207(15) -0.1304(2) 0.27538(14) 0.0673(6) Uani 1 1 d . . .
H28A H 0.7955 -0.0764 0.2672 0.101 Uiso 1 1 calc R . .
H28B H 0.8756 -0.1175 0.2362 0.101 Uiso 1 1 calc R . .
H28C H 0.8767 -0.1191 0.3274 0.101 Uiso 1 1 calc R . .
C29 C 0.77675(17) -0.5031(2) 0.50595(15) 0.0776(7) Uani 1 1 d . . .
H29A H 0.8229 -0.5414 0.4890 0.116 Uiso 0.50 1 calc PR . .
H29B H 0.7299 -0.5562 0.5020 0.116 Uiso 0.50 1 calc PR . .
H29C H 0.7949 -0.4782 0.5601 0.116 Uiso 0.50 1 calc PR . .
H29D H 0.7423 -0.5091 0.5450 0.116 Uiso 0.50 1 calc PR . .
H29E H 0.8353 -0.4944 0.5320 0.116 Uiso 0.50 1 calc PR . .
H29F H 0.7703 -0.5723 0.4740 0.116 Uiso 0.50 1 calc PR . .
C30 C 0.56102(13) 0.25685(17) 0.40089(10) 0.0470(4) Uani 1 1 d . . .
N1 N 0.67712(11) 0.11396(14) 0.24207(8) 0.0481(4) Uani 1 1 d . . .
N2 N 0.51788(10) 0.02501(13) 0.23012(8) 0.0454(4) Uani 1 1 d . . .
H1N H 0.5174 -0.0456 0.2059 0.068 Uiso 1 1 calc R . .
N3 N 0.55411(9) -0.07374(13) 0.39123(8) 0.0430(3) Uani 1 1 d . . .
N4 N 0.57898(12) 0.17785(16) 0.36724(11) 0.0650(5) Uani 1 1 d . . .
O1 O 0.73461(8) 0.05338(11) 0.39871(7) 0.0487(3) Uani 1 1 d . . .
O2 O 0.66354(8) -0.12655(10) 0.29748(6) 0.0419(3) Uani 1 1 d . . .
S1 S 0.53312(5) 0.36804(5) 0.44725(3) 0.07298(19) Uani 1 1 d . . .
Fe1 Fe 0.628633(16) 0.02424(2) 0.328770(13) 0.04086(9) Uani 1 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
C1 0.0421(11) 0.0446(11) 0.0449(10) -0.0017(7) 0.0114(8) -0.0026(9)
C2 0.0430(12) 0.0547(12) 0.0448(10) -0.0068(8) 0.0112(8) -0.0042(9)
C3 0.0453(12) 0.0698(14) 0.0554(11) -0.0137(10) 0.0110(9) -0.0099(11)
C4 0.0502(14) 0.0612(14) 0.0700(13) -0.0060(10) 0.0180(11) -0.0146(11)
C5 0.0646(15) 0.0586(13) 0.0607(12) 0.0065(10) 0.0194(11) -0.0118(11)
C6 0.0513(13) 0.0504(12) 0.0489(10) 0.0038(8) 0.0125(9) -0.0070(10)
C7 0.0594(14) 0.0518(12) 0.0471(10) 0.0127(8) 0.0122(9) -0.0017(11)
C8 0.0657(15) 0.0641(14) 0.0397(10) 0.0100(9) 0.0042(9) -0.0029(11)
C9 0.0611(14) 0.0481(12) 0.0478(10) 0.0072(8) -0.0047(9) 0.0026(10)
C10 0.0423(12) 0.0578(14) 0.0645(12) 0.0020(9) 0.0005(9) 0.0107(10)
C11 0.0363(12) 0.0607(14) 0.0765(14) 0.0020(10) 0.0121(10) 0.0078(10)
C12 0.0499(13) 0.0555(13) 0.0608(12) -0.0012(9) 0.0217(10) 0.0067(10)
C13 0.0434(11) 0.0457(11) 0.0371(9) -0.0035(7) 0.0090(8) -0.0066(9)
C14 0.0378(11) 0.0418(10) 0.0381(9) -0.0024(7) 0.0028(7) -0.0035(8)
C15 0.0466(12) 0.0539(12) 0.0422(10) 0.0063(8) 0.0044(8) -0.0035(10)
C16 0.0465(12) 0.0519(12) 0.0587(11) 0.0105(9) 0.0014(9) 0.0020(10)
C17 0.0413(12) 0.0498(12) 0.0636(12) -0.0009(9) 0.0057(9) 0.0072(9)
C18 0.0377(11) 0.0453(11) 0.0448(9) -0.0030(7) 0.0028(8) -0.0013(8)
C19 0.0372(10) 0.0405(10) 0.0387(9) -0.0047(7) 0.0030(7) -0.0044(8)
C20 0.0518(13) 0.0819(16) 0.0372(9) -0.0019(9) 0.0067(9) -0.0150(11)
C21 0.0772(18) 0.120(2) 0.0575(13) -0.0063(13) 0.0334(12) -0.0086(16)
C22 0.0776(18) 0.0861(19) 0.0603(13) 0.0229(11) 0.0095(12) 0.0072(14)
C23 0.090(2) 0.171(3) 0.0469(13) 0.0096(15) -0.0041(13) -0.048(2)
C24 0.0701(18) 0.088(2) 0.1022(19) -0.0029(14) 0.0211(14) -0.0344(15)
C25 0.0461(12) 0.0566(12) 0.0524(11) -0.0048(8) 0.0156(9) 0.0047(10)
C26 0.0701(16) 0.0847(17) 0.0513(12) -0.0111(10) 0.0181(11) 0.0017(13)
C27 0.0668(17) 0.0870(18) 0.0858(16) 0.0005(13) 0.0321(13) 0.0217(14)
C28 0.0576(15) 0.0711(16) 0.0798(15) -0.0038(11) 0.0298(12) -0.0099(12)
C29 0.0692(17) 0.0725(17) 0.0886(16) 0.0319(13) 0.0105(13) 0.0143(13)
C30 0.0532(13) 0.0452(11) 0.0420(9) 0.0044(8) 0.0087(9) -0.0023(9)
N1 0.0512(10) 0.0506(10) 0.0407(8) 0.0062(6) 0.0053(7) -0.0024(8)
N2 0.0465(10) 0.0407(8) 0.0462(8) 0.0019(6) 0.0033(7) 0.0051(7)
N3 0.0417(9) 0.0463(9) 0.0421(8) -0.0031(6) 0.0110(7) 0.0004(7)
N4 0.0719(13) 0.0524(11) 0.0704(11) -0.0126(9) 0.0144(10) 0.0001(10)
O1 0.0487(8) 0.0549(8) 0.0399(6) 0.0048(5) 0.0029(5) -0.0126(6)
O2 0.0448(8) 0.0434(7) 0.0378(6) 0.0014(5) 0.0095(5) 0.0040(6)
S1 0.1129(6) 0.0541(3) 0.0580(3) -0.0055(2) 0.0318(3) 0.0098(3)
Fe1 0.04207(17) 0.04064(15) 0.03902(14) 0.00131(10) 0.00652(10) -0.00082(12)

_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
C1 O1 1.313(2) . ?
C1 C2 1.418(3) . ?
C1 C6 1.425(2) . ?
C2 C3 1.383(3) . ?
C2 C20 1.536(3) . ?
C3 C4 1.397(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.364(3) . ?
C4 C24 1.516(3) . ?
C5 C6 1.408(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.435(3) . ?
C7 N1 1.277(2) . ?
C7 H7 0.9300 . ?
C8 N1 1.462(2) . ?
C8 C9 1.514(3) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 N2 1.481(2) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 N2 1.485(3) . ?
C10 C11 1.517(3) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.530(3) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 N3 1.466(2) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 N3 1.292(2) . ?
C13 C14 1.438(2) . ?
C13 H13 0.9300 . ?
C14 C15 1.400(2) . ?
C14 C19 1.422(2) . ?
C15 C16 1.369(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.401(3) . ?
C16 C29 1.518(3) . ?
C17 C18 1.389(3) . ?
C17 H17 0.9300 . ?
C18 C19 1.418(2) . ?
C18 C25 1.535(2) . ?
C19 O2 1.326(2) . ?
C20 C22 1.528(3) . ?
C20 C21 1.539(3) . ?
C20 C23 1.544(3) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C24 H24D 0.9600 . ?
C24 H24E 0.9600 . ?
C24 H24F 0.9600 . ?
C25 C28 1.535(3) . ?
C25 C27 1.538(3) . ?
C25 C26 1.544(3) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C29 H29D 0.9600 . ?
C29 H29E 0.9600 . ?
C29 H29F 0.9600 . ?
C30 N4 1.145(2) . ?
C30 S1 1.618(2) . ?
N1 Fe1 2.0944(15) . ?
N2 Fe1 2.1904(17) . ?
N2 H1N 0.9100 . ?
N3 Fe1 2.0975(15) . ?
N4 Fe1 2.0996(18) . ?
O1 Fe1 1.9008(14) . ?
O2 Fe1 1.9312(12) . ?

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 C1 C2 119.84(16) . . ?
O1 C1 C6 121.25(16) . . ?
C2 C1 C6 118.91(17) . . ?
C3 C2 C1 117.93(17) . . ?
C3 C2 C20 122.25(17) . . ?
C1 C2 C20 119.80(16) . . ?
C2 C3 C4 124.25(19) . . ?
C2 C3 H3 117.9 . . ?
C4 C3 H3 117.9 . . ?
C5 C4 C3 117.34(19) . . ?
C5 C4 C24 122.1(2) . . ?
C3 C4 C24 120.6(2) . . ?
C4 C5 C6 122.14(19) . . ?
C4 C5 H5 118.9 . . ?
C6 C5 H5 118.9 . . ?
C5 C6 C1 119.43(18) . . ?
C5 C6 C7 117.93(17) . . ?
C1 C6 C7 122.58(17) . . ?
N1 C7 C6 126.90(17) . . ?
N1 C7 H7 116.5 . . ?
C6 C7 H7 116.5 . . ?
N1 C8 C9 107.52(15) . . ?
N1 C8 H8A 110.2 . . ?
C9 C8 H8A 110.2 . . ?
N1 C8 H8B 110.2 . . ?
C9 C8 H8B 110.2 . . ?
H8A C8 H8B 108.5 . . ?
N2 C9 C8 108.93(15) . . ?
N2 C9 H9A 109.9 . . ?
C8 C9 H9A 109.9 . . ?
N2 C9 H9B 109.9 . . ?
C8 C9 H9B 109.9 . . ?
H9A C9 H9B 108.3 . . ?
N2 C10 C11 113.49(16) . . ?
N2 C10 H10A 108.9 . . ?
C11 C10 H10A 108.9 . . ?
N2 C10 H10B 108.9 . . ?
C11 C10 H10B 108.9 . . ?
H10A C10 H10B 107.7 . . ?
C10 C11 C12 115.95(18) . . ?
C10 C11 H11A 108.3 . . ?
C12 C11 H11A 108.3 . . ?
C10 C11 H11B 108.3 . . ?
C12 C11 H11B 108.3 . . ?
H11A C11 H11B 107.4 . . ?
N3 C12 C11 109.72(15) . . ?
N3 C12 H12A 109.7 . . ?
C11 C12 H12A 109.7 . . ?
N3 C12 H12B 109.7 . . ?
C11 C12 H12B 109.7 . . ?
H12A C12 H12B 108.2 . . ?
N3 C13 C14 126.08(16) . . ?
N3 C13 H13 117.0 . . ?
C14 C13 H13 117.0 . . ?
C15 C14 C19 120.04(16) . . ?
C15 C14 C13 118.14(16) . . ?
C19 C14 C13 121.10(16) . . ?
C16 C15 C14 121.70(17) . . ?
C16 C15 H15 119.2 . . ?
C14 C15 H15 119.2 . . ?
C15 C16 C17 117.25(18) . . ?
C15 C16 C29 121.67(19) . . ?
C17 C16 C29 121.1(2) . . ?
C18 C17 C16 124.55(19) . . ?
C18 C17 H17 117.7 . . ?
C16 C17 H17 117.7 . . ?
C17 C18 C19 117.15(16) . . ?
C17 C18 C25 122.27(17) . . ?
C19 C18 C25 120.56(16) . . ?
O2 C19 C18 120.55(15) . . ?
O2 C19 C14 120.16(15) . . ?
C18 C19 C14 119.24(16) . . ?
C22 C20 C2 110.24(16) . . ?
C22 C20 C21 110.3(2) . . ?
C2 C20 C21 109.90(19) . . ?
C22 C20 C23 107.9(2) . . ?
C2 C20 C23 111.37(18) . . ?
C21 C20 C23 107.11(19) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C4 C24 H24A 109.5 . . ?
C4 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C4 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C4 C24 H24D 109.5 . . ?
H24A C24 H24D 141.1 . . ?
H24B C24 H24D 56.3 . . ?
H24C C24 H24D 56.3 . . ?
C4 C24 H24E 109.5 . . ?
H24A C24 H24E 56.3 . . ?
H24B C24 H24E 141.1 . . ?
H24C C24 H24E 56.3 . . ?
H24D C24 H24E 109.5 . . ?
C4 C24 H24F 109.5 . . ?
H24A C24 H24F 56.3 . . ?
H24B C24 H24F 56.3 . . ?
H24C C24 H24F 141.1 . . ?
H24D C24 H24F 109.5 . . ?
H24E C24 H24F 109.5 . . ?
C18 C25 C28 109.75(15) . . ?
C18 C25 C27 111.89(17) . . ?
C28 C25 C27 107.60(18) . . ?
C18 C25 C26 110.04(16) . . ?
C28 C25 C26 109.74(18) . . ?
C27 C25 C26 107.76(17) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C16 C29 H29A 109.5 . . ?
C16 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C16 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C16 C29 H29D 109.5 . . ?
H29A C29 H29D 141.1 . . ?
H29B C29 H29D 56.3 . . ?
H29C C29 H29D 56.3 . . ?
C16 C29 H29E 109.5 . . ?
H29A C29 H29E 56.3 . . ?
H29B C29 H29E 141.1 . . ?
H29C C29 H29E 56.3 . . ?
H29D C29 H29E 109.5 . . ?
C16 C29 H29F 109.5 . . ?
H29A C29 H29F 56.3 . . ?
H29B C29 H29F 56.3 . . ?
H29C C29 H29F 141.1 . . ?
H29D C29 H29F 109.5 . . ?
H29E C29 H29F 109.5 . . ?
N4 C30 S1 178.5(2) . . ?
C7 N1 C8 120.88(15) . . ?
C7 N1 Fe1 125.09(12) . . ?
C8 N1 Fe1 113.77(12) . . ?
C9 N2 C10 110.20(15) . . ?
C9 N2 Fe1 108.61(12) . . ?
C10 N2 Fe1 118.68(11) . . ?
C9 N2 H1N 106.2 . . ?
C10 N2 H1N 106.2 . . ?
Fe1 N2 H1N 106.2 . . ?
C13 N3 C12 118.49(15) . . ?
C13 N3 Fe1 120.65(12) . . ?
C12 N3 Fe1 120.70(12) . . ?
C30 N4 Fe1 167.84(18) . . ?
C1 O1 Fe1 133.95(11) . . ?
C19 O2 Fe1 123.43(10) . . ?
O1 Fe1 O2 93.43(6) . . ?
O1 Fe1 N1 86.94(6) . . ?
O2 Fe1 N1 93.93(6) . . ?
O1 Fe1 N3 107.63(5) . . ?
O2 Fe1 N3 83.87(5) . . ?
N1 Fe1 N3 165.35(6) . . ?
O1 Fe1 N4 90.15(7) . . ?
O2 Fe1 N4 173.23(6) . . ?
N1 Fe1 N4 92.01(7) . . ?
N3 Fe1 N4 89.57(7) . . ?
O1 Fe1 N2 165.41(5) . . ?
O2 Fe1 N2 91.38(5) . . ?
N1 Fe1 N2 78.99(6) . . ?
N3 Fe1 N2 86.57(6) . . ?
N4 Fe1 N2 86.54(7) . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.300
_refine_diff_density_min         -0.257
_refine_diff_density_rms         0.039

# Attachment '- 2b_FemsalpetNCO_FIN.cif'

data_2b
_database_code_depnum_ccdc_archive 'CCDC 823943'
#TrackingRef '- 2b_FemsalpetNCO_FIN.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
isocyanato-(N,N'-bis(2-oxy-3-methoxy-benzylidene)
-1,6-diamino-4-azahexane)-iron(iii)
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H25 Fe N4 O5'
_chemical_formula_sum            'C22 H25 Fe N4 O5'
_chemical_formula_weight         481.31

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   P21/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                   10.6953(5)
_cell_length_b                   25.8533(10)
_cell_length_c                   17.9019(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.450(4)
_cell_angle_gamma                90.00
_cell_volume                     4833.6(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    6593
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      27.91

_exptl_crystal_description       prism
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2008
_exptl_absorpt_coefficient_mu    0.662
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7777
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.5 (release 18-04-2008 CrysAlis171 .NET)
(compiled Apr 18 2008,18:17:43)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm
;

_exptl_special_details           
;
face-indexed (CrysAlis RED; Oxford Diffraction, 2006)
;

_diffrn_ambient_temperature      301(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  
'Goniometer KM4/Xcalibur detector: Sapphire2 (large Be window)'
_diffrn_measurement_method       
;
Rotation method data acquisition using omega and phi scans
;
_diffrn_detector_area_resol_mean 8.4012
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            26291
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_av_sigmaI/netI    0.0594
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.33
_diffrn_reflns_theta_max         25.00
_reflns_number_total             8494
_reflns_number_gt                4781
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.'
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    'MERCURY (Macrae et al., 2006)'
_computing_publication_material  ' enCIFer (Allen et al., 2004)'

_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^)+(0.0881P)^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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8494
_refine_ls_number_parameters     585
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0816
_refine_ls_R_factor_gt           0.0451
_refine_ls_wR_factor_ref         0.1508
_refine_ls_wR_factor_gt          0.1321
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_restrained_S_all      0.979
_refine_ls_shift/su_max          0.000
_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
C1 C 0.3607(3) 0.28309(13) 0.18044(18) 0.0482(9) Uani 1 1 d . . .
C2 C 0.4461(3) 0.26603(15) 0.1345(2) 0.0559(9) Uani 1 1 d . . .
C3 C 0.4990(4) 0.30081(17) 0.0924(2) 0.0716(12) Uani 1 1 d . . .
H3 H 0.5542 0.2894 0.0622 0.086 Uiso 1 1 calc R . .
C4 C 0.4702(5) 0.35345(19) 0.0948(2) 0.0846(14) Uani 1 1 d . . .
H4 H 0.5059 0.3767 0.0656 0.101 Uiso 1 1 calc R . .
C5 C 0.3910(4) 0.37127(16) 0.1388(2) 0.0734(12) Uani 1 1 d . . .
H5 H 0.3735 0.4065 0.1399 0.088 Uiso 1 1 calc R . .
C6 C 0.3349(4) 0.33680(14) 0.18311(19) 0.0568(10) Uani 1 1 d . . .
C7 C 0.2587(4) 0.35937(14) 0.2313(2) 0.0582(10) Uani 1 1 d . . .
H7 H 0.2468 0.3950 0.2280 0.070 Uiso 1 1 calc R . .
C8 C 0.1286(4) 0.36265(14) 0.3234(2) 0.0732(12) Uani 1 1 d . . .
H8A H 0.0385 0.3599 0.2993 0.088 Uiso 1 1 calc R . .
H8B H 0.1517 0.3990 0.3271 0.088 Uiso 1 1 calc R . .
C9 C 0.1531(4) 0.33878(15) 0.4020(2) 0.0703(11) Uani 1 1 d . . .
H9A H 0.2397 0.3465 0.4292 0.084 Uiso 1 1 calc R . .
H9B H 0.0943 0.3531 0.4309 0.084 Uiso 1 1 calc R . .
C10 C 0.1791(4) 0.25539(15) 0.4690(2) 0.0618(10) Uani 1 1 d . . .
H10A H 0.1327 0.2692 0.5055 0.074 Uiso 1 1 calc R . .
H10B H 0.2693 0.2627 0.4881 0.074 Uiso 1 1 calc R . .
C11 C 0.1600(4) 0.19732(16) 0.4637(2) 0.0660(11) Uani 1 1 d . . .
H11A H 0.0698 0.1907 0.4434 0.079 Uiso 1 1 calc R . .
H11B H 0.1809 0.1833 0.5152 0.079 Uiso 1 1 calc R . .
C12 C 0.2364(3) 0.16750(15) 0.41532(19) 0.0591(10) Uani 1 1 d . . .
H12A H 0.3267 0.1758 0.4316 0.071 Uiso 1 1 calc R . .
H12B H 0.2260 0.1306 0.4219 0.071 Uiso 1 1 calc R . .
C13 C 0.1293(3) 0.14689(13) 0.2888(2) 0.0522(9) Uani 1 1 d . . .
H13 H 0.1316 0.1131 0.3068 0.063 Uiso 1 1 calc R . .
C14 C 0.0571(3) 0.15648(12) 0.2119(2) 0.0491(8) Uani 1 1 d . . .
C15 C 0.0113(4) 0.11389(14) 0.1641(2) 0.0688(11) Uani 1 1 d . . .
H15 H 0.0330 0.0805 0.1815 0.083 Uiso 1 1 calc R . .
C16 C -0.0632(4) 0.12097(17) 0.0938(3) 0.0818(13) Uani 1 1 d . . .
H16 H -0.0924 0.0926 0.0631 0.098 Uiso 1 1 calc R . .
C17 C -0.0966(4) 0.17089(16) 0.0672(2) 0.0702(11) Uani 1 1 d . . .
H17 H -0.1470 0.1756 0.0184 0.084 Uiso 1 1 calc R . .
C18 C -0.0557(3) 0.21298(14) 0.1122(2) 0.0552(9) Uani 1 1 d . . .
C19 C 0.0220(3) 0.20669(12) 0.18618(19) 0.0463(8) Uani 1 1 d . . .
C20 C 0.4884(5) 0.27528(14) 0.3918(2) 0.0528(10) Uani 1 1 d . . .
C21 C 0.5603(5) 0.19403(19) 0.0986(3) 0.0968(15) Uani 1 1 d . . .
H21A H 0.5352 0.2010 0.0448 0.145 Uiso 1 1 calc R . .
H21B H 0.5672 0.1573 0.1067 0.145 Uiso 1 1 calc R . .
H21C H 0.6415 0.2100 0.1189 0.145 Uiso 1 1 calc R . .
C22 C -0.1572(4) 0.27256(18) 0.0182(2) 0.0842(13) Uani 1 1 d . . .
H22A H -0.1162 0.2568 -0.0188 0.126 Uiso 1 1 calc R . .
H22B H -0.1632 0.3092 0.0096 0.126 Uiso 1 1 calc R . .
H22C H -0.2415 0.2583 0.0133 0.126 Uiso 1 1 calc R . .
C23 C 0.4938(3) 0.04833(12) 0.32345(17) 0.0412(8) Uani 1 1 d . . .
C24 C 0.5751(3) 0.04496(13) 0.39751(19) 0.0467(8) Uani 1 1 d . . .
C25 C 0.6200(3) 0.08860(15) 0.4371(2) 0.0578(10) Uani 1 1 d . . .
H25 H 0.6737 0.0860 0.4853 0.069 Uiso 1 1 calc R . .
C26 C 0.5850(4) 0.13740(15) 0.4053(2) 0.0653(11) Uani 1 1 d . . .
H26 H 0.6145 0.1670 0.4330 0.078 Uiso 1 1 calc R . .
C27 C 0.5101(3) 0.14185(14) 0.3356(2) 0.0581(9) Uani 1 1 d . . .
H27 H 0.4908 0.1745 0.3146 0.070 Uiso 1 1 calc R . .
C28 C 0.4600(3) 0.09805(12) 0.29375(19) 0.0450(8) Uani 1 1 d . . .
C29 C 0.3892(3) 0.10568(13) 0.21700(19) 0.0487(8) Uani 1 1 d . . .
H29 H 0.3895 0.1387 0.1965 0.058 Uiso 1 1 calc R . .
C30 C 0.2824(3) 0.08198(14) 0.09151(19) 0.0574(9) Uani 1 1 d . . .
H30A H 0.2927 0.1186 0.0826 0.069 Uiso 1 1 calc R . .
H30B H 0.1927 0.0732 0.0741 0.069 Uiso 1 1 calc R . .
C31 C 0.3625(4) 0.05065(16) 0.0479(2) 0.0703(11) Uani 1 1 d . . .
H31A H 0.3456 0.0631 -0.0044 0.084 Uiso 1 1 calc R . .
H31B H 0.4521 0.0573 0.0701 0.084 Uiso 1 1 calc R . .
C32 C 0.3417(4) -0.00703(16) 0.0462(2) 0.0725(12) Uani 1 1 d . . .
H32A H 0.2517 -0.0140 0.0259 0.087 Uiso 1 1 calc R . .
H32B H 0.3898 -0.0224 0.0117 0.087 Uiso 1 1 calc R . .
C33 C 0.3586(5) -0.08867(15) 0.1159(2) 0.0848(14) Uani 1 1 d . . .
H33A H 0.4183 -0.1045 0.0890 0.102 Uiso 1 1 calc R . .
H33B H 0.2723 -0.0958 0.0877 0.102 Uiso 1 1 calc R . .
C34 C 0.3779(5) -0.11024(16) 0.1954(3) 0.0878(14) Uani 1 1 d . . .
H34A H 0.3540 -0.1465 0.1933 0.105 Uiso 1 1 calc R . .
H34B H 0.4672 -0.1074 0.2211 0.105 Uiso 1 1 calc R . .
C35 C 0.2366(4) -0.10405(15) 0.2795(2) 0.0693(12) Uani 1 1 d . . .
H35 H 0.2478 -0.1396 0.2846 0.083 Uiso 1 1 calc R . .
C36 C 0.1499(4) -0.08026(14) 0.3212(2) 0.0660(11) Uani 1 1 d . . .
C37 C 0.0752(6) -0.11194(18) 0.3585(3) 0.0927(16) Uani 1 1 d . . .
H37 H 0.0862 -0.1476 0.3575 0.111 Uiso 1 1 calc R . .
C38 C -0.0115(5) -0.0926(2) 0.3956(3) 0.1002(18) Uani 1 1 d . . .
H38 H -0.0567 -0.1147 0.4212 0.120 Uiso 1 1 calc R . .
C39 C -0.0333(4) -0.0402(2) 0.3957(2) 0.0819(13) Uani 1 1 d . . .
H39 H -0.0955 -0.0273 0.4198 0.098 Uiso 1 1 calc R . .
C40 C 0.0354(4) -0.00674(15) 0.3607(2) 0.0598(10) Uani 1 1 d . . .
C41 C 0.1301(4) -0.02560(14) 0.32370(19) 0.0562(10) Uani 1 1 d . . .
C42 C 0.0222(4) -0.02159(14) 0.1082(2) 0.0607(11) Uani 1 1 d . . .
C43 C 0.6732(4) -0.01103(17) 0.4994(2) 0.0766(12) Uani 1 1 d . . .
H43A H 0.7537 0.0068 0.5068 0.115 Uiso 1 1 calc R . .
H43B H 0.6883 -0.0472 0.5097 0.115 Uiso 1 1 calc R . .
H43C H 0.6239 0.0028 0.5337 0.115 Uiso 1 1 calc R . .
C45 C -0.0791(4) 0.06759(19) 0.3877(3) 0.0950(15) Uani 1 1 d . . .
H45A H -0.1588 0.0521 0.3628 0.142 Uiso 1 1 calc R . .
H45B H -0.0821 0.1041 0.3778 0.142 Uiso 1 1 calc R . .
H45C H -0.0648 0.0617 0.4418 0.142 Uiso 1 1 calc R . .
Fe1 Fe 0.22212(4) 0.256020(17) 0.29922(3) 0.04578(17) Uani 1 1 d . . .
Fe2 Fe 0.28868(4) -0.002658(17) 0.21348(3) 0.04772(17) Uani 1 1 d . . .
N1 N 0.2058(3) 0.33517(11) 0.27815(17) 0.0559(8) Uani 1 1 d . . .
N2 N 0.1351(3) 0.28191(12) 0.39447(16) 0.0583(8) Uani 1 1 d . . .
H1N2 H 0.0493 0.2762 0.3797 0.070 Uiso 1 1 calc R . .
N3 N 0.1910(3) 0.18142(10) 0.33457(15) 0.0471(7) Uani 1 1 d . . .
O3 O 0.6042(3) 0.28722(15) 0.4137(2) 0.1201(13) Uani 1 1 d . . .
N7 N 0.3247(2) 0.07036(10) 0.17389(15) 0.0466(7) Uani 1 1 d . . .
N6 N 0.3804(3) -0.03203(12) 0.12180(17) 0.0636(9) Uani 1 1 d . . .
H1N6 H 0.4662 -0.0271 0.1379 0.076 Uiso 1 1 calc R . .
N5 N 0.2983(3) -0.08107(12) 0.23699(19) 0.0628(9) Uani 1 1 d . . .
O8 O -0.0886(3) -0.03139(16) 0.0771(2) 0.1392(16) Uani 1 1 d . . .
O1 O 0.3093(2) 0.24786(8) 0.21707(13) 0.0559(6) Uani 1 1 d . . .
O2 O 0.0543(2) 0.24817(8) 0.22953(12) 0.0504(6) Uani 1 1 d . . .
N4 N 0.3974(4) 0.26469(13) 0.37721(19) 0.0635(9) Uani 1 1 d . . .
O4 O 0.4666(3) 0.21442(11) 0.13624(15) 0.0708(7) Uani 1 1 d . . .
O5 O -0.0852(3) 0.26282(10) 0.09175(15) 0.0800(8) Uani 1 1 d . . .
O6 O 0.4561(2) 0.00594(8) 0.28482(13) 0.0509(6) Uani 1 1 d . . .
O7 O 0.1977(2) 0.00805(8) 0.29415(13) 0.0536(6) Uani 1 1 d . . .
N8 N 0.1174(3) -0.01102(12) 0.13483(18) 0.0636(9) Uani 1 1 d . . .
O9 O 0.0217(3) 0.04528(11) 0.35911(16) 0.0744(8) Uani 1 1 d . . .
O10 O 0.6048(2) -0.00434(10) 0.42265(14) 0.0654(7) Uani 1 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
C1 0.055(2) 0.046(2) 0.0395(19) 0.0089(16) -0.0005(16) -0.0079(17)
C2 0.058(2) 0.067(3) 0.042(2) 0.0107(19) 0.0076(17) -0.0145(19)
C3 0.076(3) 0.087(3) 0.055(2) 0.014(2) 0.021(2) -0.021(2)
C4 0.101(4) 0.086(3) 0.065(3) 0.024(3) 0.014(3) -0.047(3)
C5 0.098(3) 0.063(3) 0.056(3) 0.011(2) 0.008(2) -0.026(2)
C6 0.072(3) 0.052(2) 0.041(2) 0.0077(18) 0.0005(18) -0.0215(19)
C7 0.081(3) 0.0346(19) 0.051(2) -0.0015(18) -0.003(2) -0.0077(19)
C8 0.097(3) 0.044(2) 0.079(3) -0.007(2) 0.022(2) 0.006(2)
C9 0.086(3) 0.064(3) 0.064(3) -0.012(2) 0.023(2) 0.003(2)
C10 0.062(2) 0.078(3) 0.049(2) 0.002(2) 0.0193(18) -0.002(2)
C11 0.067(2) 0.086(3) 0.048(2) 0.023(2) 0.0187(19) 0.004(2)
C12 0.052(2) 0.068(2) 0.058(2) 0.023(2) 0.0135(18) 0.0058(18)
C13 0.051(2) 0.0368(19) 0.072(3) 0.0139(19) 0.0205(19) 0.0076(16)
C14 0.044(2) 0.0390(19) 0.066(2) 0.0052(18) 0.0161(17) 0.0022(15)
C15 0.072(3) 0.039(2) 0.094(3) -0.016(2) 0.016(2) 0.0000(19)
C16 0.082(3) 0.070(3) 0.084(3) -0.028(3) -0.002(3) -0.001(2)
C17 0.072(3) 0.066(3) 0.064(3) -0.013(2) -0.004(2) 0.002(2)
C18 0.054(2) 0.051(2) 0.058(2) 0.0014(19) 0.0055(18) 0.0066(17)
C19 0.0429(19) 0.045(2) 0.052(2) -0.0050(17) 0.0115(16) 0.0046(15)
C20 0.067(3) 0.041(2) 0.050(2) 0.0122(17) 0.011(2) -0.006(2)
C21 0.111(4) 0.104(4) 0.089(3) 0.010(3) 0.052(3) 0.012(3)
C22 0.068(3) 0.092(3) 0.080(3) 0.022(3) -0.012(2) 0.003(2)
C23 0.0375(18) 0.0424(19) 0.0438(19) -0.0091(16) 0.0088(15) -0.0051(14)
C24 0.0369(18) 0.053(2) 0.050(2) -0.0045(17) 0.0083(15) 0.0041(16)
C25 0.049(2) 0.069(3) 0.053(2) -0.023(2) 0.0077(17) -0.0036(19)
C26 0.071(3) 0.055(2) 0.071(3) -0.031(2) 0.016(2) -0.013(2)
C27 0.064(2) 0.044(2) 0.067(3) -0.0106(19) 0.015(2) -0.0048(18)
C28 0.0452(19) 0.0386(19) 0.054(2) -0.0051(17) 0.0163(16) -0.0046(15)
C29 0.051(2) 0.0424(19) 0.055(2) 0.0031(18) 0.0161(17) -0.0006(16)
C30 0.055(2) 0.067(2) 0.049(2) 0.0083(19) 0.0080(18) 0.0039(18)
C31 0.082(3) 0.084(3) 0.046(2) 0.005(2) 0.015(2) 0.006(2)
C32 0.073(3) 0.093(3) 0.048(2) -0.009(2) 0.0065(19) 0.018(2)
C33 0.106(3) 0.059(3) 0.080(3) -0.029(2) 0.001(3) 0.021(2)
C34 0.100(3) 0.058(3) 0.096(4) -0.006(3) -0.001(3) 0.026(2)
C35 0.088(3) 0.040(2) 0.065(3) -0.003(2) -0.018(2) 0.001(2)
C36 0.089(3) 0.046(2) 0.051(2) 0.0119(19) -0.010(2) -0.028(2)
C37 0.144(5) 0.061(3) 0.059(3) 0.015(2) -0.010(3) -0.042(3)
C38 0.129(5) 0.101(4) 0.071(3) 0.018(3) 0.023(3) -0.059(4)
C39 0.085(3) 0.093(4) 0.066(3) 0.012(3) 0.012(2) -0.027(3)
C40 0.073(3) 0.057(3) 0.047(2) 0.0067(19) 0.0075(19) -0.021(2)
C41 0.062(2) 0.056(2) 0.042(2) 0.0097(18) -0.0077(18) -0.0181(19)
C42 0.064(3) 0.047(2) 0.063(3) 0.0158(19) -0.006(2) -0.012(2)
C43 0.069(3) 0.095(3) 0.055(2) 0.004(2) -0.010(2) 0.015(2)
C45 0.089(3) 0.116(4) 0.089(3) -0.006(3) 0.039(3) 0.000(3)
Fe1 0.0516(3) 0.0395(3) 0.0466(3) 0.0030(2) 0.0114(2) -0.0012(2)
Fe2 0.0493(3) 0.0389(3) 0.0491(3) -0.0032(2) -0.0023(2) 0.0006(2)
N1 0.073(2) 0.0426(17) 0.0499(18) -0.0036(15) 0.0072(16) 0.0007(15)
N2 0.0592(19) 0.063(2) 0.0518(18) 0.0008(16) 0.0092(15) 0.0046(15)
N3 0.0504(17) 0.0437(16) 0.0484(17) 0.0027(14) 0.0129(13) 0.0010(13)
O3 0.075(2) 0.147(4) 0.129(3) 0.029(3) 0.003(2) -0.024(2)
N7 0.0414(16) 0.0495(17) 0.0472(17) 0.0034(14) 0.0057(13) 0.0064(13)
N6 0.0558(19) 0.067(2) 0.062(2) -0.0126(17) -0.0001(15) 0.0136(15)
N5 0.071(2) 0.0444(19) 0.062(2) -0.0022(17) -0.0091(17) 0.0062(16)
O8 0.095(3) 0.161(4) 0.133(3) 0.046(3) -0.038(2) -0.053(2)
O1 0.0727(17) 0.0472(14) 0.0537(14) 0.0057(11) 0.0266(13) -0.0069(12)
O2 0.0597(15) 0.0344(13) 0.0522(14) 0.0008(11) 0.0012(11) 0.0071(10)
N4 0.072(2) 0.061(2) 0.058(2) 0.0037(17) 0.0161(19) 0.005(2)
O4 0.0806(19) 0.0709(19) 0.0729(18) 0.0119(15) 0.0431(15) 0.0028(15)
O5 0.096(2) 0.0608(18) 0.0686(18) 0.0034(15) -0.0155(16) 0.0155(15)
O6 0.0519(13) 0.0398(13) 0.0527(14) -0.0042(11) -0.0067(11) 0.0043(10)
O7 0.0604(15) 0.0408(13) 0.0611(16) 0.0026(11) 0.0164(12) -0.0096(11)
N8 0.065(2) 0.058(2) 0.060(2) 0.0005(16) -0.0044(17) 0.0040(17)
O9 0.0721(18) 0.077(2) 0.084(2) 0.0041(16) 0.0383(16) -0.0046(15)
O10 0.0713(17) 0.0631(17) 0.0505(15) -0.0026(13) -0.0118(12) 0.0144(13)

_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
C1 O1 1.311(4) . ?
C1 C6 1.419(5) . ?
C1 C2 1.424(5) . ?
C2 O4 1.352(4) . ?
C2 C3 1.372(5) . ?
C3 C4 1.398(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.357(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.409(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.432(5) . ?
C7 N1 1.273(4) . ?
C7 H7 0.9300 . ?
C8 N1 1.460(5) . ?
C8 C9 1.507(5) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 N2 1.485(4) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 N2 1.484(4) . ?
C10 C11 1.515(5) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.523(5) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 N3 1.467(4) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 N3 1.292(4) . ?
C13 C14 1.448(5) . ?
C13 H13 0.9300 . ?
C14 C19 1.401(4) . ?
C14 C15 1.415(5) . ?
C15 C16 1.350(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.395(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.368(5) . ?
C17 H17 0.9300 . ?
C18 O5 1.358(4) . ?
C18 C19 1.413(4) . ?
C19 O2 1.325(4) . ?
C20 N4 0.991(4) . ?
C20 O3 1.255(5) . ?
C21 O4 1.423(4) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 O5 1.397(4) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 O6 1.312(3) . ?
C23 C28 1.408(4) . ?
C23 C24 1.423(4) . ?
C24 C25 1.364(5) . ?
C24 O10 1.366(4) . ?
C25 C26 1.402(5) . ?
C25 H25 0.9300 . ?
C26 C27 1.334(5) . ?
C26 H26 0.9300 . ?
C27 C28 1.399(4) . ?
C27 H27 0.9300 . ?
C28 C29 1.432(4) . ?
C29 N7 1.294(4) . ?
C29 H29 0.9300 . ?
C30 N7 1.477(4) . ?
C30 C31 1.512(5) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.507(5) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 N6 1.476(5) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 N6 1.483(5) . ?
C33 C34 1.501(6) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 N5 1.456(5) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 N5 1.259(5) . ?
C35 C36 1.447(6) . ?
C35 H35 0.9300 . ?
C36 C37 1.408(6) . ?
C36 C41 1.431(5) . ?
C37 C38 1.349(7) . ?
C37 H37 0.9300 . ?
C38 C39 1.374(7) . ?
C38 H38 0.9300 . ?
C39 C40 1.371(5) . ?
C39 H39 0.9300 . ?
C40 O9 1.353(4) . ?
C40 C41 1.411(5) . ?
C41 O7 1.313(4) . ?
C42 N8 1.062(4) . ?
C42 O8 1.222(5) . ?
C43 O10 1.422(4) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C45 O9 1.412(5) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
Fe1 O1 1.915(2) . ?
Fe1 O2 1.963(2) . ?
Fe1 N3 2.079(3) . ?
Fe1 N1 2.081(3) . ?
Fe1 N4 2.094(4) . ?
Fe1 N2 2.215(3) . ?
Fe2 O7 1.928(2) . ?
Fe2 O6 1.975(2) . ?
Fe2 N8 2.067(3) . ?
Fe2 N5 2.069(3) . ?
Fe2 N7 2.082(3) . ?
Fe2 N6 2.220(3) . ?
N2 H1N2 0.9100 . ?
N6 H1N6 0.9100 . ?

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 C1 C6 123.9(3) . . ?
O1 C1 C2 117.7(3) . . ?
C6 C1 C2 118.4(3) . . ?
O4 C2 C3 125.2(4) . . ?
O4 C2 C1 114.4(3) . . ?
C3 C2 C1 120.4(4) . . ?
C2 C3 C4 120.1(4) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 121.2(4) . . ?
C5 C4 H4 119.4 . . ?
C3 C4 H4 119.4 . . ?
C4 C5 C6 120.5(4) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C5 C6 C1 119.4(4) . . ?
C5 C6 C7 116.6(4) . . ?
C1 C6 C7 124.0(3) . . ?
N1 C7 C6 126.0(3) . . ?
N1 C7 H7 117.0 . . ?
C6 C7 H7 117.0 . . ?
N1 C8 C9 108.3(3) . . ?
N1 C8 H8A 110.0 . . ?
C9 C8 H8A 110.0 . . ?
N1 C8 H8B 110.0 . . ?
C9 C8 H8B 110.0 . . ?
H8A C8 H8B 108.4 . . ?
N2 C9 C8 109.1(3) . . ?
N2 C9 H9A 109.9 . . ?
C8 C9 H9A 109.9 . . ?
N2 C9 H9B 109.9 . . ?
C8 C9 H9B 109.9 . . ?
H9A C9 H9B 108.3 . . ?
N2 C10 C11 112.9(3) . . ?
N2 C10 H10A 109.0 . . ?
C11 C10 H10A 109.0 . . ?
N2 C10 H10B 109.0 . . ?
C11 C10 H10B 109.0 . . ?
H10A C10 H10B 107.8 . . ?
C10 C11 C12 117.1(3) . . ?
C10 C11 H11A 108.0 . . ?
C12 C11 H11A 108.0 . . ?
C10 C11 H11B 108.0 . . ?
C12 C11 H11B 108.0 . . ?
H11A C11 H11B 107.3 . . ?
N3 C12 C11 109.4(3) . . ?
N3 C12 H12A 109.8 . . ?
C11 C12 H12A 109.8 . . ?
N3 C12 H12B 109.8 . . ?
C11 C12 H12B 109.8 . . ?
H12A C12 H12B 108.2 . . ?
N3 C13 C14 125.4(3) . . ?
N3 C13 H13 117.3 . . ?
C14 C13 H13 117.3 . . ?
C19 C14 C15 119.3(3) . . ?
C19 C14 C13 121.4(3) . . ?
C15 C14 C13 119.1(3) . . ?
C16 C15 C14 121.1(4) . . ?
C16 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C15 C16 C17 120.0(4) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C18 C17 C16 120.6(4) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
O5 C18 C17 124.7(3) . . ?
O5 C18 C19 114.7(3) . . ?
C17 C18 C19 120.6(3) . . ?
O2 C19 C14 122.7(3) . . ?
O2 C19 C18 118.8(3) . . ?
C14 C19 C18 118.4(3) . . ?
N4 C20 O3 176.7(5) . . ?
O4 C21 H21A 109.5 . . ?
O4 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O4 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O5 C22 H22A 109.5 . . ?
O5 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
O5 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O6 C23 C28 122.6(3) . . ?
O6 C23 C24 119.8(3) . . ?
C28 C23 C24 117.6(3) . . ?
C25 C24 O10 124.7(3) . . ?
C25 C24 C23 120.7(3) . . ?
O10 C24 C23 114.6(3) . . ?
C24 C25 C26 120.0(3) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C27 C26 C25 120.8(3) . . ?
C27 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C26 C27 C28 120.9(4) . . ?
C26 C27 H27 119.5 . . ?
C28 C27 H27 119.5 . . ?
C27 C28 C23 119.9(3) . . ?
C27 C28 C29 117.7(3) . . ?
C23 C28 C29 121.8(3) . . ?
N7 C29 C28 125.3(3) . . ?
N7 C29 H29 117.3 . . ?
C28 C29 H29 117.3 . . ?
N7 C30 C31 108.7(3) . . ?
N7 C30 H30A 109.9 . . ?
C31 C30 H30A 109.9 . . ?
N7 C30 H30B 109.9 . . ?
C31 C30 H30B 109.9 . . ?
H30A C30 H30B 108.3 . . ?
C32 C31 C30 116.3(3) . . ?
C32 C31 H31A 108.2 . . ?
C30 C31 H31A 108.2 . . ?
C32 C31 H31B 108.2 . . ?
C30 C31 H31B 108.2 . . ?
H31A C31 H31B 107.4 . . ?
N6 C32 C31 113.8(3) . . ?
N6 C32 H32A 108.8 . . ?
C31 C32 H32A 108.8 . . ?
N6 C32 H32B 108.8 . . ?
C31 C32 H32B 108.8 . . ?
H32A C32 H32B 107.7 . . ?
N6 C33 C34 108.1(3) . . ?
N6 C33 H33A 110.1 . . ?
C34 C33 H33A 110.1 . . ?
N6 C33 H33B 110.1 . . ?
C34 C33 H33B 110.1 . . ?
H33A C33 H33B 108.4 . . ?
N5 C34 C33 108.5(3) . . ?
N5 C34 H34A 110.0 . . ?
C33 C34 H34A 110.0 . . ?
N5 C34 H34B 110.0 . . ?
C33 C34 H34B 110.0 . . ?
H34A C34 H34B 108.4 . . ?
N5 C35 C36 126.1(4) . . ?
N5 C35 H35 116.9 . . ?
C36 C35 H35 116.9 . . ?
C37 C36 C41 117.2(4) . . ?
C37 C36 C35 119.3(4) . . ?
C41 C36 C35 123.4(4) . . ?
C38 C37 C36 122.5(5) . . ?
C38 C37 H37 118.7 . . ?
C36 C37 H37 118.7 . . ?
C37 C38 C39 120.1(4) . . ?
C37 C38 H38 120.0 . . ?
C39 C38 H38 120.0 . . ?
C40 C39 C38 120.9(5) . . ?
C40 C39 H39 119.6 . . ?
C38 C39 H39 119.6 . . ?
O9 C40 C39 124.8(4) . . ?
O9 C40 C41 114.8(3) . . ?
C39 C40 C41 120.4(4) . . ?
O7 C41 C40 118.2(3) . . ?
O7 C41 C36 123.0(4) . . ?
C40 C41 C36 118.8(3) . . ?
N8 C42 O8 177.1(5) . . ?
O10 C43 H43A 109.5 . . ?
O10 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
O10 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O9 C45 H45A 109.5 . . ?
O9 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
O9 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O1 Fe1 O2 91.75(10) . . ?
O1 Fe1 N3 105.55(10) . . ?
O2 Fe1 N3 85.01(10) . . ?
O1 Fe1 N1 90.28(11) . . ?
O2 Fe1 N1 87.53(10) . . ?
N3 Fe1 N1 162.67(12) . . ?
O1 Fe1 N4 90.56(12) . . ?
O2 Fe1 N4 177.69(11) . . ?
N3 Fe1 N4 94.32(12) . . ?
N1 Fe1 N4 92.51(12) . . ?
O1 Fe1 N2 168.34(11) . . ?
O2 Fe1 N2 92.41(10) . . ?
N3 Fe1 N2 85.67(11) . . ?
N1 Fe1 N2 79.03(12) . . ?
N4 Fe1 N2 85.34(12) . . ?
O7 Fe2 O6 91.91(10) . . ?
O7 Fe2 N8 90.51(12) . . ?
O6 Fe2 N8 177.45(11) . . ?
O7 Fe2 N5 89.98(12) . . ?
O6 Fe2 N5 88.86(10) . . ?
N8 Fe2 N5 91.96(12) . . ?
O7 Fe2 N7 106.58(10) . . ?
O6 Fe2 N7 84.81(9) . . ?
N8 Fe2 N7 93.72(11) . . ?
N5 Fe2 N7 162.42(13) . . ?
O7 Fe2 N6 168.00(11) . . ?
O6 Fe2 N6 91.89(10) . . ?
N8 Fe2 N6 85.90(12) . . ?
N5 Fe2 N6 78.72(13) . . ?
N7 Fe2 N6 85.10(11) . . ?
C7 N1 C8 120.8(3) . . ?
C7 N1 Fe1 124.8(3) . . ?
C8 N1 Fe1 114.4(2) . . ?
C10 N2 C9 111.5(3) . . ?
C10 N2 Fe1 116.6(2) . . ?
C9 N2 Fe1 107.5(2) . . ?
C10 N2 H1N2 106.9 . . ?
C9 N2 H1N2 106.9 . . ?
Fe1 N2 H1N2 106.9 . . ?
C13 N3 C12 118.1(3) . . ?
C13 N3 Fe1 122.8(2) . . ?
C12 N3 Fe1 119.1(2) . . ?
C29 N7 C30 117.4(3) . . ?
C29 N7 Fe2 123.4(2) . . ?
C30 N7 Fe2 119.0(2) . . ?
C32 N6 C33 111.0(3) . . ?
C32 N6 Fe2 116.5(2) . . ?
C33 N6 Fe2 107.6(2) . . ?
C32 N6 H1N6 107.1 . . ?
C33 N6 H1N6 107.1 . . ?
Fe2 N6 H1N6 107.1 . . ?
C35 N5 C34 120.4(4) . . ?
C35 N5 Fe2 125.1(3) . . ?
C34 N5 Fe2 114.4(3) . . ?
C1 O1 Fe1 129.3(2) . . ?
C19 O2 Fe1 122.91(19) . . ?
C20 N4 Fe1 153.2(4) . . ?
C2 O4 C21 118.8(3) . . ?
C18 O5 C22 118.3(3) . . ?
C23 O6 Fe2 124.57(19) . . ?
C41 O7 Fe2 128.1(2) . . ?
C42 N8 Fe2 162.8(3) . . ?
C40 O9 C45 119.1(3) . . ?
C24 O10 C43 117.8(3) . . ?

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
O1 C1 C2 O4 -1.9(4) . . . . ?
C6 C1 C2 O4 179.0(3) . . . . ?
O1 C1 C2 C3 177.4(3) . . . . ?
C6 C1 C2 C3 -1.7(5) . . . . ?
O4 C2 C3 C4 179.7(4) . . . . ?
C1 C2 C3 C4 0.5(6) . . . . ?
C2 C3 C4 C5 0.6(6) . . . . ?
C3 C4 C5 C6 -0.4(6) . . . . ?
C4 C5 C6 C1 -0.8(5) . . . . ?
C4 C5 C6 C7 176.4(4) . . . . ?
O1 C1 C6 C5 -177.2(3) . . . . ?
C2 C1 C6 C5 1.8(5) . . . . ?
O1 C1 C6 C7 5.8(5) . . . . ?
C2 C1 C6 C7 -175.2(3) . . . . ?
C5 C6 C7 N1 -176.2(3) . . . . ?
C1 C6 C7 N1 0.9(6) . . . . ?
N1 C8 C9 N2 -51.6(4) . . . . ?
N2 C10 C11 C12 64.8(4) . . . . ?
C10 C11 C12 N3 -67.5(4) . . . . ?
N3 C13 C14 C19 -15.6(5) . . . . ?
N3 C13 C14 C15 170.1(3) . . . . ?
C19 C14 C15 C16 1.3(6) . . . . ?
C13 C14 C15 C16 175.8(4) . . . . ?
C14 C15 C16 C17 -0.1(7) . . . . ?
C15 C16 C17 C18 -0.9(7) . . . . ?
C16 C17 C18 O5 -178.7(4) . . . . ?
C16 C17 C18 C19 0.6(6) . . . . ?
C15 C14 C19 O2 175.6(3) . . . . ?
C13 C14 C19 O2 1.3(5) . . . . ?
C15 C14 C19 C18 -1.6(5) . . . . ?
C13 C14 C19 C18 -175.9(3) . . . . ?
O5 C18 C19 O2 2.8(5) . . . . ?
C17 C18 C19 O2 -176.7(3) . . . . ?
O5 C18 C19 C14 -179.9(3) . . . . ?
C17 C18 C19 C14 0.6(5) . . . . ?
O6 C23 C24 C25 177.0(3) . . . . ?
C28 C23 C24 C25 -1.2(5) . . . . ?
O6 C23 C24 O10 -1.3(4) . . . . ?
C28 C23 C24 O10 -179.5(3) . . . . ?
O10 C24 C25 C26 178.8(3) . . . . ?
C23 C24 C25 C26 0.6(5) . . . . ?
C24 C25 C26 C27 -1.3(6) . . . . ?
C25 C26 C27 C28 2.6(6) . . . . ?
C26 C27 C28 C23 -3.2(5) . . . . ?
C26 C27 C28 C29 -174.9(3) . . . . ?
O6 C23 C28 C27 -175.8(3) . . . . ?
C24 C23 C28 C27 2.4(5) . . . . ?
O6 C23 C28 C29 -4.4(5) . . . . ?
C24 C23 C28 C29 173.8(3) . . . . ?
C27 C28 C29 N7 -171.7(3) . . . . ?
C23 C28 C29 N7 16.8(5) . . . . ?
N7 C30 C31 C32 68.5(4) . . . . ?
C30 C31 C32 N6 -65.6(4) . . . . ?
N6 C33 C34 N5 52.7(5) . . . . ?
N5 C35 C36 C37 171.8(4) . . . . ?
N5 C35 C36 C41 -4.8(6) . . . . ?
C41 C36 C37 C38 -0.3(6) . . . . ?
C35 C36 C37 C38 -177.1(4) . . . . ?
C36 C37 C38 C39 2.4(7) . . . . ?
C37 C38 C39 C40 -2.3(7) . . . . ?
C38 C39 C40 O9 -178.9(4) . . . . ?
C38 C39 C40 C41 0.1(6) . . . . ?
O9 C40 C41 O7 2.3(5) . . . . ?
C39 C40 C41 O7 -176.8(3) . . . . ?
O9 C40 C41 C36 -178.9(3) . . . . ?
C39 C40 C41 C36 2.1(5) . . . . ?
C37 C36 C41 O7 176.9(3) . . . . ?
C35 C36 C41 O7 -6.5(5) . . . . ?
C37 C36 C41 C40 -1.9(5) . . . . ?
C35 C36 C41 C40 174.7(3) . . . . ?
C6 C7 N1 C8 -179.1(3) . . . . ?
C6 C7 N1 Fe1 2.1(5) . . . . ?
C9 C8 N1 C7 -142.1(3) . . . . ?
C9 C8 N1 Fe1 36.8(4) . . . . ?
O1 Fe1 N1 C7 -7.5(3) . . . . ?
O2 Fe1 N1 C7 -99.3(3) . . . . ?
N3 Fe1 N1 C7 -163.8(3) . . . . ?
N4 Fe1 N1 C7 83.0(3) . . . . ?
N2 Fe1 N1 C7 167.8(3) . . . . ?
O1 Fe1 N1 C8 173.7(3) . . . . ?
O2 Fe1 N1 C8 81.9(2) . . . . ?
N3 Fe1 N1 C8 17.4(5) . . . . ?
N4 Fe1 N1 C8 -95.8(3) . . . . ?
N2 Fe1 N1 C8 -11.0(2) . . . . ?
C11 C10 N2 C9 179.0(3) . . . . ?
C11 C10 N2 Fe1 -57.0(4) . . . . ?
C8 C9 N2 C10 170.3(3) . . . . ?
C8 C9 N2 Fe1 41.3(4) . . . . ?
O1 Fe1 N2 C10 -119.2(5) . . . . ?
O2 Fe1 N2 C10 130.0(2) . . . . ?
N3 Fe1 N2 C10 45.2(3) . . . . ?
N1 Fe1 N2 C10 -142.9(3) . . . . ?
N4 Fe1 N2 C10 -49.5(3) . . . . ?
O1 Fe1 N2 C9 6.8(6) . . . . ?
O2 Fe1 N2 C9 -104.0(2) . . . . ?
N3 Fe1 N2 C9 171.2(2) . . . . ?
N1 Fe1 N2 C9 -17.0(2) . . . . ?
N4 Fe1 N2 C9 76.5(2) . . . . ?
C14 C13 N3 C12 167.5(3) . . . . ?
C14 C13 N3 Fe1 -10.3(4) . . . . ?
C11 C12 N3 C13 -110.5(3) . . . . ?
C11 C12 N3 Fe1 67.3(3) . . . . ?
O1 Fe1 N3 C13 -57.0(3) . . . . ?
O2 Fe1 N3 C13 33.5(3) . . . . ?
N1 Fe1 N3 C13 98.3(4) . . . . ?
N4 Fe1 N3 C13 -148.8(3) . . . . ?
N2 Fe1 N3 C13 126.3(3) . . . . ?
O1 Fe1 N3 C12 125.3(2) . . . . ?
O2 Fe1 N3 C12 -144.3(2) . . . . ?
N1 Fe1 N3 C12 -79.4(4) . . . . ?
N4 Fe1 N3 C12 33.5(2) . . . . ?
N2 Fe1 N3 C12 -51.5(2) . . . . ?
C28 C29 N7 C30 -166.5(3) . . . . ?
C28 C29 N7 Fe2 9.5(5) . . . . ?
C31 C30 N7 C29 107.3(4) . . . . ?
C31 C30 N7 Fe2 -68.9(3) . . . . ?
O7 Fe2 N7 C29 58.7(3) . . . . ?
O6 Fe2 N7 C29 -31.7(3) . . . . ?
N8 Fe2 N7 C29 150.4(3) . . . . ?
N5 Fe2 N7 C29 -101.0(4) . . . . ?
N6 Fe2 N7 C29 -124.1(3) . . . . ?
O7 Fe2 N7 C30 -125.4(2) . . . . ?
O6 Fe2 N7 C30 144.2(2) . . . . ?
N8 Fe2 N7 C30 -33.7(2) . . . . ?
N5 Fe2 N7 C30 74.9(4) . . . . ?
N6 Fe2 N7 C30 51.8(2) . . . . ?
C31 C32 N6 C33 -179.4(3) . . . . ?
C31 C32 N6 Fe2 56.9(4) . . . . ?
C34 C33 N6 C32 -170.3(3) . . . . ?
C34 C33 N6 Fe2 -41.7(4) . . . . ?
O7 Fe2 N6 C32 122.5(5) . . . . ?
O6 Fe2 N6 C32 -129.2(3) . . . . ?
N8 Fe2 N6 C32 49.6(3) . . . . ?
N5 Fe2 N6 C32 142.4(3) . . . . ?
N7 Fe2 N6 C32 -44.5(3) . . . . ?
O7 Fe2 N6 C33 -2.9(6) . . . . ?
O6 Fe2 N6 C33 105.5(2) . . . . ?
N8 Fe2 N6 C33 -75.8(2) . . . . ?
N5 Fe2 N6 C33 17.0(2) . . . . ?
N7 Fe2 N6 C33 -169.9(2) . . . . ?
C36 C35 N5 C34 -177.0(3) . . . . ?
C36 C35 N5 Fe2 -1.4(5) . . . . ?
C33 C34 N5 C35 137.8(4) . . . . ?
C33 C34 N5 Fe2 -38.3(4) . . . . ?
O7 Fe2 N5 C35 11.8(3) . . . . ?
O6 Fe2 N5 C35 103.7(3) . . . . ?
N8 Fe2 N5 C35 -78.7(3) . . . . ?
N7 Fe2 N5 C35 172.5(3) . . . . ?
N6 Fe2 N5 C35 -164.1(3) . . . . ?
O7 Fe2 N5 C34 -172.4(3) . . . . ?
O6 Fe2 N5 C34 -80.5(3) . . . . ?
N8 Fe2 N5 C34 97.1(3) . . . . ?
N7 Fe2 N5 C34 -11.7(5) . . . . ?
N6 Fe2 N5 C34 11.7(3) . . . . ?
C6 C1 O1 Fe1 -15.8(5) . . . . ?
C2 C1 O1 Fe1 165.2(2) . . . . ?
O2 Fe1 O1 C1 101.9(3) . . . . ?
N3 Fe1 O1 C1 -172.8(3) . . . . ?
N1 Fe1 O1 C1 14.4(3) . . . . ?
N4 Fe1 O1 C1 -78.1(3) . . . . ?
N2 Fe1 O1 C1 -8.9(7) . . . . ?
C14 C19 O2 Fe1 38.9(4) . . . . ?
C18 C19 O2 Fe1 -143.9(2) . . . . ?
O1 Fe1 O2 C19 57.9(2) . . . . ?
N3 Fe1 O2 C19 -47.6(2) . . . . ?
N1 Fe1 O2 C19 148.1(3) . . . . ?
N4 Fe1 O2 C19 -121(3) . . . . ?
N2 Fe1 O2 C19 -133.0(2) . . . . ?
O3 C20 N4 Fe1 -166(9) . . . . ?
O1 Fe1 N4 C20 30.1(9) . . . . ?
O2 Fe1 N4 C20 -151(2) . . . . ?
N3 Fe1 N4 C20 135.7(9) . . . . ?
N1 Fe1 N4 C20 -60.2(9) . . . . ?
N2 Fe1 N4 C20 -139.0(9) . . . . ?
C3 C2 O4 C21 7.1(5) . . . . ?
C1 C2 O4 C21 -173.7(3) . . . . ?
C17 C18 O5 C22 -3.3(6) . . . . ?
C19 C18 O5 C22 177.3(3) . . . . ?
C28 C23 O6 Fe2 -34.7(4) . . . . ?
C24 C23 O6 Fe2 147.2(2) . . . . ?
O7 Fe2 O6 C23 -62.0(2) . . . . ?
N8 Fe2 O6 C23 99(2) . . . . ?
N5 Fe2 O6 C23 -151.9(3) . . . . ?
N7 Fe2 O6 C23 44.5(2) . . . . ?
N6 Fe2 O6 C23 129.4(2) . . . . ?
C40 C41 O7 Fe2 -157.1(2) . . . . ?
C36 C41 O7 Fe2 24.1(4) . . . . ?
O6 Fe2 O7 C41 -112.0(3) . . . . ?
N8 Fe2 O7 C41 68.8(3) . . . . ?
N5 Fe2 O7 C41 -23.1(3) . . . . ?
N7 Fe2 O7 C41 162.8(3) . . . . ?
N6 Fe2 O7 C41 -3.6(6) . . . . ?
O8 C42 N8 Fe2 120(10) . . . . ?
O7 Fe2 N8 C42 -40.5(12) . . . . ?
O6 Fe2 N8 C42 158.1(19) . . . . ?
N5 Fe2 N8 C42 49.5(12) . . . . ?
N7 Fe2 N8 C42 -147.2(12) . . . . ?
N6 Fe2 N8 C42 128.0(12) . . . . ?
C39 C40 O9 C45 -7.4(6) . . . . ?
C41 C40 O9 C45 173.6(3) . . . . ?
C25 C24 O10 C43 8.9(5) . . . . ?
C23 C24 O10 C43 -172.9(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.454
_refine_diff_density_min         -0.628
_refine_diff_density_rms         0.106

# Attachment '- 2c_FemasalpetN3_FIN.cif'

data_in92m
_database_code_depnum_ccdc_archive 'CCDC 823944'
#TrackingRef '- 2c_FemasalpetN3_FIN.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
azido-(N,N'-bis(2-oxy-3-methoxy-benzylidene)
-1,6-diamino-4-azahexane)-iron(iii)
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C21 H25 Fe1 N6 O4'
_chemical_formula_sum            'C21 H25 Fe1 N6 O4'
_chemical_formula_weight         481.12

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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'
Fe Fe 0.3460 0.8440 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   8.8783(6)
_cell_length_b                   11.4031(7)
_cell_length_c                   11.7377(8)
_cell_angle_alpha                75.491(6)
_cell_angle_beta                 79.984(6)
_cell_angle_gamma                71.213(6)
_cell_volume                     1083.49(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    2872
_cell_measurement_theta_min      2.63
_cell_measurement_theta_max      27.82

_exptl_crystal_description       prism
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             502
_exptl_absorpt_coefficient_mu    0.737
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.834
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.5 (release 18-04-2008 CrysAlis171 .NET)
(compiled Apr 18 2008,18:17:43)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm
;

_exptl_special_details           
;
face-indexed (CrysAlis RED; Oxford Diffraction, 2006)
;

_diffrn_ambient_temperature      298(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  
'Goniometer KM4/Xcalibur detector: Sapphire2 (large Be window)'
_diffrn_measurement_method       
;
Rotation method data acquisition using omega and phi scans
;
_diffrn_detector_area_resol_mean 8.4012
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7707
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_av_sigmaI/netI    0.0917
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.63
_diffrn_reflns_theta_max         26.50
_reflns_number_total             4469
_reflns_number_gt                2591
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.'
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    'MERCURY (Macrae et al., 2006)'
_computing_publication_material  ' enCIFer (Allen et al., 2004)'

_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^)+(0.0334P)^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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4469
_refine_ls_number_parameters     292
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0908
_refine_ls_R_factor_gt           0.0394
_refine_ls_wR_factor_ref         0.0744
_refine_ls_wR_factor_gt          0.0667
_refine_ls_goodness_of_fit_ref   0.814
_refine_ls_restrained_S_all      0.814
_refine_ls_shift/su_max          0.000
_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
Fe1 Fe 0.35612(5) 0.25841(3) 0.69325(3) 0.03268(12) Uani 1 1 d . . .
O1 O 0.5035(2) 0.30068(15) 0.76598(14) 0.0390(5) Uani 1 1 d . . .
O2 O 0.18706(19) 0.41062(14) 0.72220(14) 0.0370(4) Uani 1 1 d . . .
O3 O 0.6867(2) 0.41701(18) 0.81134(16) 0.0577(6) Uani 1 1 d . . .
O4 O 0.0585(2) 0.58500(16) 0.85246(16) 0.0425(5) Uani 1 1 d . . .
N1 N 0.2845(2) 0.15948(18) 0.85831(19) 0.0357(5) Uani 1 1 d . . .
N2 N 0.1953(2) 0.16978(18) 0.6435(2) 0.0408(6) Uani 1 1 d . . .
H1 H 0.0986 0.2295 0.6359 0.049 Uiso 1 1 calc R . .
N3 N 0.3618(2) 0.35153(19) 0.51620(18) 0.0342(5) Uani 1 1 d . . .
N4 N 0.5365(3) 0.09962(19) 0.65609(19) 0.0409(6) Uani 1 1 d . . .
N5 N 0.6601(3) 0.0596(2) 0.7003(2) 0.0423(6) Uani 1 1 d . . .
N6 N 0.7801(3) 0.0184(2) 0.7412(3) 0.0685(8) Uani 1 1 d . . .
C1 C 0.5269(3) 0.2808(2) 0.8770(2) 0.0331(6) Uani 1 1 d . . .
C2 C 0.6265(3) 0.3422(2) 0.9063(2) 0.0391(7) Uani 1 1 d . . .
C3 C 0.6541(3) 0.3269(3) 1.0216(3) 0.0461(7) Uani 1 1 d . . .
H3 H 0.7159 0.3708 1.0394 0.055 Uiso 1 1 calc R . .
C4 C 0.5900(3) 0.2464(3) 1.1113(2) 0.0491(8) Uani 1 1 d . . .
H4 H 0.6117 0.2343 1.1888 0.059 Uiso 1 1 calc R . .
C5 C 0.4958(3) 0.1854(2) 1.0863(2) 0.0432(7) Uani 1 1 d . . .
H5 H 0.4537 0.1313 1.1472 0.052 Uiso 1 1 calc R . .
C6 C 0.4603(3) 0.2021(2) 0.9703(2) 0.0323(6) Uani 1 1 d . . .
C7 C 0.3452(3) 0.1442(2) 0.9543(2) 0.0372(7) Uani 1 1 d . . .
H7 H 0.3116 0.0904 1.0203 0.045 Uiso 1 1 calc R . .
C8 C 0.1540(3) 0.1054(3) 0.8590(3) 0.0514(8) Uani 1 1 d . . .
H8A H 0.0513 0.1679 0.8698 0.062 Uiso 1 1 calc R . .
H8B H 0.1597 0.0325 0.9237 0.062 Uiso 1 1 calc R . .
C9 C 0.1713(3) 0.0665(3) 0.7426(3) 0.0503(8) Uani 1 1 d . . .
H9A H 0.2619 -0.0086 0.7401 0.060 Uiso 1 1 calc R . .
H9B H 0.0760 0.0460 0.7352 0.060 Uiso 1 1 calc R . .
C10 C 0.2434(4) 0.1232(3) 0.5316(3) 0.0522(8) Uani 1 1 d . . .
H10A H 0.1618 0.0892 0.5191 0.063 Uiso 1 1 calc R . .
H10B H 0.3420 0.0543 0.5397 0.063 Uiso 1 1 calc R . .
C11 C 0.2679(4) 0.2230(3) 0.4236(3) 0.0541(8) Uani 1 1 d . . .
H11A H 0.1696 0.2922 0.4163 0.065 Uiso 1 1 calc R . .
H11B H 0.2881 0.1866 0.3541 0.065 Uiso 1 1 calc R . .
C12 C 0.4034(3) 0.2766(2) 0.4242(2) 0.0455(7) Uani 1 1 d . . .
H12A H 0.5009 0.2081 0.4396 0.055 Uiso 1 1 calc R . .
H12B H 0.4215 0.3296 0.3476 0.055 Uiso 1 1 calc R . .
C13 C 0.3207(3) 0.4726(2) 0.4814(2) 0.0385(7) Uani 1 1 d . . .
H13 H 0.3392 0.5043 0.4008 0.046 Uiso 1 1 calc R . .
C14 C 0.2488(3) 0.5638(2) 0.5551(2) 0.0326(6) Uani 1 1 d . . .
C15 C 0.2308(3) 0.6923(3) 0.5030(3) 0.0460(7) Uani 1 1 d . . .
H15 H 0.2684 0.7152 0.4241 0.055 Uiso 1 1 calc R . .
C16 C 0.1590(3) 0.7835(3) 0.5672(3) 0.0512(8) Uani 1 1 d . . .
H16 H 0.1493 0.8680 0.5325 0.061 Uiso 1 1 calc R . .
C17 C 0.1002(3) 0.7500(2) 0.6848(3) 0.0446(7) Uani 1 1 d . . .
H17 H 0.0515 0.8128 0.7282 0.053 Uiso 1 1 calc R . .
C18 C 0.1129(3) 0.6259(2) 0.7378(2) 0.0345(6) Uani 1 1 d . . .
C19 C 0.1857(3) 0.5284(2) 0.6725(2) 0.0330(6) Uani 1 1 d . . .
C20 C 0.7919(4) 0.4781(3) 0.8322(3) 0.0670(10) Uani 1 1 d . . .
H20A H 0.8287 0.5249 0.7585 0.101 Uiso 1 1 calc R . .
H20B H 0.8818 0.4158 0.8682 0.101 Uiso 1 1 calc R . .
H20C H 0.7368 0.5351 0.8840 0.101 Uiso 1 1 calc R . .
C21 C -0.0502(3) 0.6784(3) 0.9114(2) 0.0516(8) Uani 1 1 d . . .
H21A H -0.0897 0.6380 0.9874 0.077 Uiso 1 1 calc R . .
H21B H -0.1380 0.7250 0.8650 0.077 Uiso 1 1 calc R . .
H21C H 0.0037 0.7353 0.9214 0.077 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 0.0353(2) 0.0300(2) 0.0353(2) -0.00956(17) -0.00483(17) -0.01029(17)
O1 0.0482(12) 0.0489(11) 0.0287(11) -0.0050(9) -0.0077(9) -0.0264(9)
O2 0.0438(12) 0.0236(10) 0.0401(11) -0.0085(9) 0.0059(9) -0.0088(8)
O3 0.0751(15) 0.0734(14) 0.0446(13) 0.0044(11) -0.0200(11) -0.0542(12)
O4 0.0441(12) 0.0377(11) 0.0436(12) -0.0188(9) 0.0040(9) -0.0055(9)
N1 0.0363(14) 0.0293(12) 0.0428(14) -0.0087(11) -0.0026(11) -0.0111(10)
N2 0.0370(14) 0.0267(12) 0.0605(17) -0.0124(12) -0.0122(12) -0.0056(10)
N3 0.0335(13) 0.0350(13) 0.0346(13) -0.0132(11) -0.0060(10) -0.0049(10)
N4 0.0370(14) 0.0370(13) 0.0488(16) -0.0145(12) -0.0078(12) -0.0051(11)
N5 0.0391(16) 0.0324(13) 0.0506(16) -0.0078(12) 0.0026(13) -0.0081(12)
N6 0.0442(18) 0.0586(17) 0.094(2) -0.0072(16) -0.0244(16) -0.0005(14)
C1 0.0336(16) 0.0325(15) 0.0327(16) -0.0067(13) -0.0056(13) -0.0078(12)
C2 0.0426(18) 0.0422(17) 0.0344(17) -0.0034(14) -0.0088(14) -0.0159(14)
C3 0.0483(19) 0.0520(18) 0.0431(19) -0.0097(15) -0.0161(15) -0.0158(15)
C4 0.051(2) 0.060(2) 0.0325(17) -0.0062(16) -0.0140(15) -0.0088(16)
C5 0.050(2) 0.0420(17) 0.0315(17) 0.0018(14) -0.0012(14) -0.0133(14)
C6 0.0348(16) 0.0262(14) 0.0315(16) -0.0046(12) -0.0036(13) -0.0041(12)
C7 0.0379(17) 0.0258(14) 0.0391(17) -0.0041(13) 0.0087(14) -0.0058(12)
C8 0.0476(19) 0.0505(19) 0.061(2) -0.0132(17) 0.0054(16) -0.0262(15)
C9 0.047(2) 0.0424(17) 0.070(2) -0.0107(17) -0.0116(16) -0.0217(15)
C10 0.058(2) 0.0412(17) 0.067(2) -0.0229(17) -0.0219(17) -0.0115(15)
C11 0.070(2) 0.0495(19) 0.052(2) -0.0239(16) -0.0205(17) -0.0120(16)
C12 0.055(2) 0.0433(17) 0.0358(17) -0.0165(14) -0.0088(14) -0.0033(15)
C13 0.0390(17) 0.0418(17) 0.0343(17) -0.0059(14) -0.0028(13) -0.0132(14)
C14 0.0346(16) 0.0291(14) 0.0354(16) -0.0067(13) -0.0023(13) -0.0116(12)
C15 0.0471(19) 0.0392(17) 0.052(2) -0.0035(15) -0.0026(15) -0.0184(14)
C16 0.055(2) 0.0254(15) 0.071(2) -0.0033(16) -0.0039(17) -0.0156(14)
C17 0.0421(18) 0.0344(16) 0.061(2) -0.0200(15) -0.0025(15) -0.0096(13)
C18 0.0300(16) 0.0301(15) 0.0457(18) -0.0115(14) -0.0062(13) -0.0082(12)
C19 0.0281(15) 0.0280(14) 0.0441(17) -0.0080(13) -0.0060(13) -0.0082(12)
C20 0.073(2) 0.069(2) 0.073(2) 0.0108(19) -0.0289(19) -0.0485(19)
C21 0.0411(18) 0.0565(19) 0.057(2) -0.0304(17) -0.0065(15) 0.0004(15)

_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 1.9170(16) . ?
Fe1 O2 1.9548(16) . ?
Fe1 N4 2.078(2) . ?
Fe1 N3 2.084(2) . ?
Fe1 N1 2.090(2) . ?
Fe1 N2 2.217(2) . ?
O1 C1 1.307(3) . ?
O2 C19 1.320(3) . ?
O3 C2 1.366(3) . ?
O3 C20 1.415(3) . ?
O4 C18 1.366(3) . ?
O4 C21 1.421(3) . ?
N1 C7 1.282(3) . ?
N1 C8 1.475(3) . ?
N2 C9 1.474(3) . ?
N2 C10 1.483(3) . ?
N2 H1 0.9100 . ?
N3 C13 1.285(3) . ?
N3 C12 1.467(3) . ?
N4 N5 1.200(3) . ?
N5 N6 1.153(3) . ?
C1 C6 1.407(3) . ?
C1 C2 1.419(3) . ?
C2 C3 1.375(3) . ?
C3 C4 1.384(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.354(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.404(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.442(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.508(4) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.514(4) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.516(4) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.438(3) . ?
C13 H13 0.9300 . ?
C14 C19 1.406(3) . ?
C14 C15 1.407(3) . ?
C15 C16 1.361(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.392(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.373(3) . ?
C17 H17 0.9300 . ?
C18 C19 1.425(3) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?

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 O2 91.10(7) . . ?
O1 Fe1 N4 89.51(8) . . ?
O2 Fe1 N4 177.95(8) . . ?
O1 Fe1 N3 107.94(7) . . ?
O2 Fe1 N3 85.66(7) . . ?
N4 Fe1 N3 92.29(8) . . ?
O1 Fe1 N1 89.38(8) . . ?
O2 Fe1 N1 89.33(7) . . ?
N4 Fe1 N1 92.63(8) . . ?
N3 Fe1 N1 162.03(8) . . ?
O1 Fe1 N2 166.52(7) . . ?
O2 Fe1 N2 95.17(7) . . ?
N4 Fe1 N2 84.64(8) . . ?
N3 Fe1 N2 84.48(8) . . ?
N1 Fe1 N2 78.79(8) . . ?
C1 O1 Fe1 131.15(16) . . ?
C19 O2 Fe1 125.73(16) . . ?
C2 O3 C20 117.6(2) . . ?
C18 O4 C21 116.8(2) . . ?
C7 N1 C8 120.2(2) . . ?
C7 N1 Fe1 124.85(18) . . ?
C8 N1 Fe1 114.99(17) . . ?
C9 N2 C10 110.1(2) . . ?
C9 N2 Fe1 108.47(15) . . ?
C10 N2 Fe1 117.00(16) . . ?
C9 N2 H1 106.9 . . ?
C10 N2 H1 106.9 . . ?
Fe1 N2 H1 106.9 . . ?
C13 N3 C12 116.9(2) . . ?
C13 N3 Fe1 123.95(19) . . ?
C12 N3 Fe1 119.00(16) . . ?
N5 N4 Fe1 123.00(17) . . ?
N6 N5 N4 178.1(3) . . ?
O1 C1 C6 124.5(2) . . ?
O1 C1 C2 118.3(2) . . ?
C6 C1 C2 117.3(2) . . ?
O3 C2 C3 124.8(2) . . ?
O3 C2 C1 114.0(2) . . ?
C3 C2 C1 121.2(3) . . ?
C2 C3 C4 120.2(3) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C5 C4 C3 120.2(3) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C5 C6 121.3(2) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C5 C6 C1 119.8(2) . . ?
C5 C6 C7 117.1(2) . . ?
C1 C6 C7 122.8(2) . . ?
N1 C7 C6 126.5(2) . . ?
N1 C7 H7 116.7 . . ?
C6 C7 H7 116.7 . . ?
N1 C8 C9 108.5(2) . . ?
N1 C8 H8A 110.0 . . ?
C9 C8 H8A 110.0 . . ?
N1 C8 H8B 110.0 . . ?
C9 C8 H8B 110.0 . . ?
H8A C8 H8B 108.4 . . ?
N2 C9 C8 110.3(2) . . ?
N2 C9 H9A 109.6 . . ?
C8 C9 H9A 109.6 . . ?
N2 C9 H9B 109.6 . . ?
C8 C9 H9B 109.6 . . ?
H9A C9 H9B 108.1 . . ?
N2 C10 C11 114.3(2) . . ?
N2 C10 H10A 108.7 . . ?
C11 C10 H10A 108.7 . . ?
N2 C10 H10B 108.7 . . ?
C11 C10 H10B 108.7 . . ?
H10A C10 H10B 107.6 . . ?
C10 C11 C12 115.2(2) . . ?
C10 C11 H11A 108.5 . . ?
C12 C11 H11A 108.5 . . ?
C10 C11 H11B 108.5 . . ?
C12 C11 H11B 108.5 . . ?
H11A C11 H11B 107.5 . . ?
N3 C12 C11 109.3(2) . . ?
N3 C12 H12A 109.8 . . ?
C11 C12 H12A 109.8 . . ?
N3 C12 H12B 109.8 . . ?
C11 C12 H12B 109.8 . . ?
H12A C12 H12B 108.3 . . ?
N3 C13 C14 126.3(2) . . ?
N3 C13 H13 116.9 . . ?
C14 C13 H13 116.9 . . ?
C19 C14 C15 120.3(2) . . ?
C19 C14 C13 121.6(2) . . ?
C15 C14 C13 117.8(2) . . ?
C16 C15 C14 120.6(3) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C15 C16 C17 120.0(2) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C18 C17 C16 121.0(3) . . ?
C18 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
O4 C18 C17 124.8(3) . . ?
O4 C18 C19 114.9(2) . . ?
C17 C18 C19 120.3(3) . . ?
O2 C19 C14 122.7(2) . . ?
O2 C19 C18 119.6(2) . . ?
C14 C19 C18 117.6(2) . . ?
O3 C20 H20A 109.5 . . ?
O3 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
O3 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O4 C21 H21A 109.5 . . ?
O4 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O4 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        26.50
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.261
_refine_diff_density_min         -0.292
_refine_diff_density_rms         0.053

# Attachment '- 3a_FenapetNCS.CH3CN_150K_FIN.cif'

data_shelxl
_database_code_depnum_ccdc_archive 'CCDC 823945'
#TrackingRef '- 3a_FenapetNCS.CH3CN_150K_FIN.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H25 Fe N4 O2 S, C2 H3 N'
_chemical_formula_sum            'C30 H28 Fe N5 O2 S'
_chemical_formula_weight         578.48

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'
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   Cc

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'

_cell_length_a                   11.4020(6)
_cell_length_b                   16.8606(9)
_cell_length_c                   14.2524(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.143(5)
_cell_angle_gamma                90.00
_cell_volume                     2724.2(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3907
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      27.12

_exptl_crystal_description       needle
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1204
_exptl_absorpt_coefficient_mu    0.668
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.904
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.5 (release 18-04-2008 CrysAlis171 .NET)
(compiled Apr 18 2008,18:17:43)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm
;

_exptl_special_details           
;
face-indexed (CrysAlis RED; Oxford Diffraction, 2006)
;

_diffrn_ambient_temperature      150(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  
'Goniometer KM4/Xcalibur detector: Sapphire2 (large Be window)'
_diffrn_measurement_method       
;
Rotation method data acquisition using omega and phi scans
;
_diffrn_detector_area_resol_mean 8.4012
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            5068
_diffrn_reflns_av_R_equivalents  0.0165
_diffrn_reflns_av_sigmaI/netI    0.0296
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.49
_diffrn_reflns_theta_max         25.00
_reflns_number_total             3419
_reflns_number_gt                3111
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.'
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    'MERCURY (Macrae et al., 2006)'
_computing_publication_material  ' enCIFer (Allen et al., 2004)'

_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^)+(0.0480P)^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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.005(15)
_refine_ls_number_reflns         3419
_refine_ls_number_parameters     352
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0353
_refine_ls_R_factor_gt           0.0305
_refine_ls_wR_factor_ref         0.0719
_refine_ls_wR_factor_gt          0.0701
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      1.010
_refine_ls_shift/su_max          0.001
_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
C1 C 0.3289(3) 0.65314(19) 0.7975(3) 0.0312(8) Uani 1 1 d . . .
C2 C 0.2346(3) 0.7003(2) 0.8257(3) 0.0417(10) Uani 1 1 d . . .
H2 H 0.1603 0.6968 0.7920 0.050 Uiso 1 1 calc R . .
C3 C 0.2514(4) 0.7496(2) 0.9001(3) 0.0472(11) Uani 1 1 d . . .
H3 H 0.1875 0.7785 0.9171 0.057 Uiso 1 1 calc R . .
C4 C 0.3629(4) 0.7595(2) 0.9540(3) 0.0408(10) Uani 1 1 d . . .
C5 C 0.3820(5) 0.8141(2) 1.0296(3) 0.0578(13) Uani 1 1 d . . .
H5 H 0.3195 0.8451 1.0451 0.069 Uiso 1 1 calc R . .
C6 C 0.4890(5) 0.8224(3) 1.0798(3) 0.0628(14) Uani 1 1 d . . .
H6 H 0.5001 0.8598 1.1279 0.075 Uiso 1 1 calc R . .
C7 C 0.5831(4) 0.7740(2) 1.0588(3) 0.0536(12) Uani 1 1 d . . .
H7 H 0.6560 0.7784 1.0945 0.064 Uiso 1 1 calc R . .
C8 C 0.5685(4) 0.7203(2) 0.9860(3) 0.0416(10) Uani 1 1 d . . .
H8 H 0.6321 0.6892 0.9727 0.050 Uiso 1 1 calc R . .
C9 C 0.4594(3) 0.7116(2) 0.9314(3) 0.0337(9) Uani 1 1 d . . .
C10 C 0.4393(3) 0.6559(2) 0.8531(2) 0.0290(8) Uani 1 1 d . . .
C11 C 0.5234(3) 0.5943(2) 0.8440(2) 0.0289(8) Uani 1 1 d . . .
H11 H 0.5813 0.5863 0.8942 0.035 Uiso 1 1 calc R . .
C12 C 0.5922(3) 0.4743(2) 0.7839(3) 0.0326(9) Uani 1 1 d . . .
H12A H 0.6396 0.4748 0.8446 0.039 Uiso 1 1 calc R . .
H12B H 0.6447 0.4691 0.7350 0.039 Uiso 1 1 calc R . .
C13 C 0.5061(4) 0.4043(2) 0.7791(3) 0.0395(9) Uani 1 1 d . . .
H13A H 0.5496 0.3565 0.7982 0.047 Uiso 1 1 calc R . .
H13B H 0.4491 0.4133 0.8238 0.047 Uiso 1 1 calc R . .
C14 C 0.4404(3) 0.3910(2) 0.6825(3) 0.0412(10) Uani 1 1 d . . .
H14A H 0.4973 0.3843 0.6371 0.049 Uiso 1 1 calc R . .
H14B H 0.3954 0.3422 0.6835 0.049 Uiso 1 1 calc R . .
C15 C 0.2999(3) 0.44049(19) 0.5539(3) 0.0378(9) Uani 1 1 d . . .
H15A H 0.3583 0.4280 0.5114 0.045 Uiso 1 1 calc R . .
H15B H 0.2469 0.3956 0.5555 0.045 Uiso 1 1 calc R . .
C16 C 0.2323(3) 0.5130(2) 0.5203(3) 0.0361(9) Uani 1 1 d . . .
H16A H 0.2034 0.5078 0.4541 0.043 Uiso 1 1 calc R . .
H16B H 0.1653 0.5206 0.5560 0.043 Uiso 1 1 calc R . .
C17 C 0.3061(3) 0.6376(2) 0.4741(2) 0.0275(8) Uani 1 1 d . . .
H17 H 0.2501 0.6329 0.4220 0.033 Uiso 1 1 calc R . .
C18 C 0.3770(3) 0.70824(19) 0.4804(2) 0.0276(8) Uani 1 1 d . . .
C19 C 0.3604(3) 0.76633(19) 0.4047(2) 0.0297(8) Uani 1 1 d . . .
C20 C 0.2767(3) 0.7591(2) 0.3234(3) 0.0348(9) Uani 1 1 d . . .
H20 H 0.2304 0.7137 0.3162 0.042 Uiso 1 1 calc R . .
C21 C 0.2623(3) 0.8168(2) 0.2558(3) 0.0387(9) Uani 1 1 d . . .
H21 H 0.2063 0.8100 0.2040 0.046 Uiso 1 1 calc R . .
C22 C 0.3311(3) 0.8862(2) 0.2637(3) 0.0436(10) Uani 1 1 d . . .
H22 H 0.3217 0.9253 0.2175 0.052 Uiso 1 1 calc R . .
C23 C 0.4124(3) 0.8946(2) 0.3408(3) 0.0459(10) Uani 1 1 d . . .
H23 H 0.4586 0.9402 0.3464 0.055 Uiso 1 1 calc R . .
C24 C 0.4282(3) 0.8367(2) 0.4119(3) 0.0351(9) Uani 1 1 d . . .
C25 C 0.5097(3) 0.8479(2) 0.4935(3) 0.0453(11) Uani 1 1 d . . .
H25 H 0.5544 0.8941 0.4985 0.054 Uiso 1 1 calc R . .
C26 C 0.5251(3) 0.7938(2) 0.5645(3) 0.0397(9) Uani 1 1 d . . .
H26 H 0.5796 0.8037 0.6165 0.048 Uiso 1 1 calc R . .
C27 C 0.4590(3) 0.7224(2) 0.5601(3) 0.0318(8) Uani 1 1 d . . .
C28 C 0.6433(3) 0.5084(2) 0.5580(2) 0.0305(8) Uani 1 1 d . . .
N1 N 0.5250(2) 0.54878(16) 0.7708(2) 0.0276(7) Uani 1 1 d . . .
N2 N 0.3594(2) 0.45656(16) 0.6509(2) 0.0317(7) Uani 1 1 d . . .
H1N2 H 0.3018 0.4570 0.6903 0.038 Uiso 1 1 calc R . .
N3 N 0.3132(3) 0.58020(17) 0.5344(2) 0.0296(7) Uani 1 1 d . . .
N4 N 0.5560(3) 0.53147(18) 0.5757(2) 0.0338(7) Uani 1 1 d . . .
O1 O 0.3063(2) 0.60571(14) 0.72462(18) 0.0347(6) Uani 1 1 d . . .
O2 O 0.4782(2) 0.67628(14) 0.63383(17) 0.0372(6) Uani 1 1 d . . .
S1 S 0.76934(8) 0.47306(6) 0.53067(7) 0.0436(3) Uani 1 1 d . . .
Fe01 Fe 0.42615(4) 0.57099(3) 0.65005(3) 0.02812(13) Uani 1 1 d . . .
C1S C 0.4140(3) 0.8808(3) 0.7602(3) 0.0560(12) Uani 1 1 d . . .
H3S1 H 0.4128 0.8420 0.8094 0.067 Uiso 1 1 calc R . .
H1S1 H 0.3879 0.8569 0.7005 0.067 Uiso 1 1 calc R . .
H2S1 H 0.3625 0.9240 0.7718 0.067 Uiso 1 1 calc R . .
C2S C 0.5335(4) 0.9105(2) 0.7586(3) 0.0405(9) Uani 1 1 d . . .
N1S N 0.6290(3) 0.93230(19) 0.7575(2) 0.0483(8) Uani 1 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
C1 0.031(2) 0.0243(18) 0.041(2) 0.0121(16) 0.0170(17) 0.0029(15)
C2 0.032(2) 0.043(2) 0.052(3) 0.020(2) 0.0165(19) 0.0133(17)
C3 0.053(3) 0.040(2) 0.055(3) 0.015(2) 0.035(2) 0.0242(19)
C4 0.061(3) 0.0221(19) 0.045(2) 0.0090(17) 0.032(2) 0.0084(18)
C5 0.085(4) 0.035(2) 0.062(3) -0.003(2) 0.051(3) 0.007(2)
C6 0.099(4) 0.045(3) 0.053(3) -0.016(2) 0.045(3) -0.016(3)
C7 0.060(3) 0.053(3) 0.053(3) -0.016(2) 0.030(2) -0.028(2)
C8 0.048(3) 0.038(2) 0.044(2) -0.0116(19) 0.025(2) -0.0122(19)
C9 0.041(2) 0.0234(19) 0.041(2) 0.0037(16) 0.0236(18) -0.0029(16)
C10 0.030(2) 0.0265(19) 0.033(2) 0.0040(15) 0.0137(16) 0.0018(15)
C11 0.0235(19) 0.031(2) 0.032(2) 0.0012(16) 0.0030(15) 0.0011(15)
C12 0.038(2) 0.031(2) 0.029(2) 0.0022(16) 0.0048(16) 0.0150(17)
C13 0.051(2) 0.0265(19) 0.043(2) 0.0092(17) 0.0143(19) 0.0095(17)
C14 0.040(2) 0.0205(18) 0.064(3) -0.0008(17) 0.009(2) -0.0006(17)
C15 0.034(2) 0.031(2) 0.049(3) -0.0128(18) 0.0065(18) -0.0116(16)
C16 0.031(2) 0.034(2) 0.042(2) -0.0042(17) 0.0018(17) -0.0089(17)
C17 0.0231(18) 0.0295(18) 0.030(2) -0.0087(16) 0.0031(15) -0.0037(14)
C18 0.0221(18) 0.0303(19) 0.0323(19) -0.0124(15) 0.0109(15) -0.0052(14)
C19 0.0261(19) 0.0284(19) 0.037(2) -0.0066(16) 0.0150(16) -0.0030(15)
C20 0.038(2) 0.030(2) 0.037(2) -0.0025(17) 0.0094(18) -0.0044(17)
C21 0.042(2) 0.039(2) 0.037(2) -0.0028(18) 0.0102(18) 0.0063(18)
C22 0.045(2) 0.033(2) 0.056(3) 0.0036(19) 0.020(2) 0.0074(19)
C23 0.040(2) 0.027(2) 0.074(3) 0.002(2) 0.020(2) -0.0019(17)
C24 0.025(2) 0.031(2) 0.052(2) -0.0054(18) 0.0163(18) -0.0013(15)
C25 0.0232(19) 0.030(2) 0.083(3) -0.011(2) 0.007(2) -0.0083(16)
C26 0.030(2) 0.036(2) 0.054(2) -0.0145(19) 0.0078(18) -0.0076(17)
C27 0.0222(18) 0.036(2) 0.040(2) -0.0139(17) 0.0141(16) -0.0045(15)
C28 0.036(2) 0.0329(19) 0.0229(18) -0.0009(15) 0.0061(16) -0.0090(16)
N1 0.0240(16) 0.0248(15) 0.0349(18) -0.0001(14) 0.0077(13) 0.0034(12)
N2 0.0279(16) 0.0278(15) 0.0416(18) -0.0006(13) 0.0134(14) 0.0010(12)
N3 0.0245(16) 0.0324(17) 0.0328(17) -0.0051(14) 0.0077(14) -0.0098(12)
N4 0.0342(18) 0.0355(17) 0.0313(17) -0.0067(14) 0.0019(14) 0.0100(15)
O1 0.0244(13) 0.0355(13) 0.0452(16) 0.0084(12) 0.0092(11) -0.0007(11)
O2 0.0378(15) 0.0422(15) 0.0327(14) -0.0083(12) 0.0086(12) -0.0188(11)
S1 0.0322(5) 0.0533(7) 0.0467(6) -0.0077(5) 0.0107(4) 0.0061(5)
Fe01 0.0241(2) 0.0345(3) 0.0268(2) 0.0033(2) 0.00742(18) 0.0001(3)
C1S 0.042(3) 0.060(3) 0.068(3) 0.017(2) 0.014(2) -0.002(2)
C2S 0.049(3) 0.033(2) 0.042(2) 0.0068(17) 0.0109(19) 0.0057(18)
N1S 0.043(2) 0.047(2) 0.055(2) -0.0013(16) 0.0071(17) -0.0011(17)

_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
C1 O1 1.314(4) . ?
C1 C10 1.415(5) . ?
C1 C2 1.428(5) . ?
C2 C3 1.346(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.422(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.417(6) . ?
C4 C9 1.430(5) . ?
C5 C6 1.354(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.405(6) . ?
C6 H6 0.9300 . ?
C7 C8 1.374(5) . ?
C7 H7 0.9300 . ?
C8 C9 1.403(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.457(5) . ?
C10 C11 1.429(5) . ?
C11 N1 1.297(4) . ?
C11 H11 0.9300 . ?
C12 N1 1.472(4) . ?
C12 C13 1.533(5) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.512(5) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 N2 1.480(4) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.497(5) . ?
C15 N2 1.497(4) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 N3 1.461(4) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 N3 1.291(4) . ?
C17 C18 1.437(4) . ?
C17 H17 0.9300 . ?
C18 C27 1.412(4) . ?
C18 C19 1.455(5) . ?
C19 C24 1.414(5) . ?
C19 C20 1.425(5) . ?
C20 C21 1.366(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.407(5) . ?
C21 H21 0.9300 . ?
C22 C23 1.367(5) . ?
C22 H22 0.9300 . ?
C23 C24 1.405(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.421(5) . ?
C25 C26 1.360(6) . ?
C25 H25 0.9300 . ?
C26 C27 1.418(5) . ?
C26 H26 0.9300 . ?
C27 O2 1.307(4) . ?
C28 N4 1.122(4) . ?
C28 S1 1.641(4) . ?
N1 Fe01 1.989(3) . ?
N2 Fe01 2.074(3) . ?
N2 H1N2 0.9100 . ?
N3 Fe01 1.986(3) . ?
N4 Fe01 2.024(3) . ?
O1 Fe01 1.910(2) . ?
O2 Fe01 1.894(2) . ?
C1S C2S 1.454(6) . ?
C1S H3S1 0.9600 . ?
C1S H1S1 0.9600 . ?
C1S H2S1 0.9600 . ?
C2S N1S 1.150(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
O1 C1 C10 123.4(3) . . ?
O1 C1 C2 118.1(3) . . ?
C10 C1 C2 118.4(3) . . ?
C3 C2 C1 121.2(4) . . ?
C3 C2 H2 119.4 . . ?
C1 C2 H2 119.4 . . ?
C2 C3 C4 122.8(3) . . ?
C2 C3 H3 118.6 . . ?
C4 C3 H3 118.6 . . ?
C5 C4 C3 122.9(4) . . ?
C5 C4 C9 118.6(4) . . ?
C3 C4 C9 118.5(3) . . ?
C6 C5 C4 121.8(4) . . ?
C6 C5 H5 119.1 . . ?
C4 C5 H5 119.1 . . ?
C5 C6 C7 119.5(4) . . ?
C5 C6 H6 120.2 . . ?
C7 C6 H6 120.2 . . ?
C8 C7 C6 120.7(5) . . ?
C8 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C7 C8 C9 121.1(4) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 H8 119.4 . . ?
C8 C9 C4 118.3(4) . . ?
C8 C9 C10 123.4(3) . . ?
C4 C9 C10 118.3(4) . . ?
C1 C10 C11 119.4(3) . . ?
C1 C10 C9 120.5(3) . . ?
C11 C10 C9 119.1(3) . . ?
N1 C11 C10 124.8(3) . . ?
N1 C11 H11 117.6 . . ?
C10 C11 H11 117.6 . . ?
N1 C12 C13 109.2(3) . . ?
N1 C12 H12A 109.8 . . ?
C13 C12 H12A 109.8 . . ?
N1 C12 H12B 109.8 . . ?
C13 C12 H12B 109.8 . . ?
H12A C12 H12B 108.3 . . ?
C14 C13 C12 114.1(3) . . ?
C14 C13 H13A 108.7 . . ?
C12 C13 H13A 108.7 . . ?
C14 C13 H13B 108.7 . . ?
C12 C13 H13B 108.7 . . ?
H13A C13 H13B 107.6 . . ?
N2 C14 C13 113.5(3) . . ?
N2 C14 H14A 108.9 . . ?
C13 C14 H14A 108.9 . . ?
N2 C14 H14B 108.9 . . ?
C13 C14 H14B 108.9 . . ?
H14A C14 H14B 107.7 . . ?
C16 C15 N2 108.3(3) . . ?
C16 C15 H15A 110.0 . . ?
N2 C15 H15A 110.0 . . ?
C16 C15 H15B 110.0 . . ?
N2 C15 H15B 110.0 . . ?
H15A C15 H15B 108.4 . . ?
N3 C16 C15 107.0(3) . . ?
N3 C16 H16A 110.3 . . ?
C15 C16 H16A 110.3 . . ?
N3 C16 H16B 110.3 . . ?
C15 C16 H16B 110.3 . . ?
H16A C16 H16B 108.6 . . ?
N3 C17 C18 125.8(3) . . ?
N3 C17 H17 117.1 . . ?
C18 C17 H17 117.1 . . ?
C27 C18 C17 120.7(3) . . ?
C27 C18 C19 120.4(3) . . ?
C17 C18 C19 118.9(3) . . ?
C24 C19 C20 116.4(3) . . ?
C24 C19 C18 118.9(3) . . ?
C20 C19 C18 124.6(3) . . ?
C21 C20 C19 122.2(3) . . ?
C21 C20 H20 118.9 . . ?
C19 C20 H20 118.9 . . ?
C20 C21 C22 120.7(4) . . ?
C20 C21 H21 119.6 . . ?
C22 C21 H21 119.6 . . ?
C23 C22 C21 118.4(4) . . ?
C23 C22 H22 120.8 . . ?
C21 C22 H22 120.8 . . ?
C22 C23 C24 122.1(4) . . ?
C22 C23 H23 119.0 . . ?
C24 C23 H23 119.0 . . ?
C23 C24 C19 120.2(4) . . ?
C23 C24 C25 121.4(3) . . ?
C19 C24 C25 118.4(3) . . ?
C26 C25 C24 122.8(3) . . ?
C26 C25 H25 118.6 . . ?
C24 C25 H25 118.6 . . ?
C25 C26 C27 120.7(4) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 H26 119.6 . . ?
O2 C27 C18 125.9(3) . . ?
O2 C27 C26 115.3(3) . . ?
C18 C27 C26 118.8(3) . . ?
N4 C28 S1 178.7(3) . . ?
C11 N1 C12 117.0(3) . . ?
C11 N1 Fe01 121.9(2) . . ?
C12 N1 Fe01 120.6(2) . . ?
C14 N2 C15 110.6(3) . . ?
C14 N2 Fe01 118.7(2) . . ?
C15 N2 Fe01 107.06(19) . . ?
C14 N2 H1N2 106.6 . . ?
C15 N2 H1N2 106.6 . . ?
Fe01 N2 H1N2 106.6 . . ?
C17 N3 C16 119.8(3) . . ?
C17 N3 Fe01 126.9(2) . . ?
C16 N3 Fe01 113.4(2) . . ?
C28 N4 Fe01 161.4(3) . . ?
C1 O1 Fe01 122.4(2) . . ?
C27 O2 Fe01 128.9(2) . . ?
O2 Fe01 O1 91.88(10) . . ?
O2 Fe01 N3 90.53(11) . . ?
O1 Fe01 N3 89.94(11) . . ?
O2 Fe01 N1 97.24(11) . . ?
O1 Fe01 N1 87.08(11) . . ?
N3 Fe01 N1 171.75(13) . . ?
O2 Fe01 N4 89.32(12) . . ?
O1 Fe01 N4 177.62(12) . . ?
N3 Fe01 N4 92.10(12) . . ?
N1 Fe01 N4 90.73(12) . . ?
O2 Fe01 N2 172.95(11) . . ?
O1 Fe01 N2 89.85(11) . . ?
N3 Fe01 N2 82.63(11) . . ?
N1 Fe01 N2 89.67(11) . . ?
N4 Fe01 N2 89.20(12) . . ?
C2S C1S H3S1 109.5 . . ?
C2S C1S H1S1 109.5 . . ?
H3S1 C1S H1S1 109.5 . . ?
C2S C1S H2S1 109.5 . . ?
H3S1 C1S H2S1 109.5 . . ?
H1S1 C1S H2S1 109.5 . . ?
N1S C2S C1S 178.4(4) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.269
_refine_diff_density_min         -0.278
_refine_diff_density_rms         0.044

# Attachment '- 3a_FenapetNCS.CH3CN_180K_FIN.cif'

data_[FenapetNCS].CH3CN_180K
_database_code_depnum_ccdc_archive 'CCDC 823946'
#TrackingRef '- 3a_FenapetNCS.CH3CN_180K_FIN.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H25 Fe N4 O2 S, C2 H3 N'
_chemical_formula_sum            'C30 H28 Fe N5 O2 S'
_chemical_formula_weight         578.49

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'
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   Cc

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'

_cell_length_a                   11.2861(4)
_cell_length_b                   16.9335(6)
_cell_length_c                   14.4691(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.099(3)
_cell_angle_gamma                90.00
_cell_volume                     2749.58(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    4230
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      27.84

_exptl_crystal_description       needle
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1204
_exptl_absorpt_coefficient_mu    0.662
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.880
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.5 (release 18-04-2008 CrysAlis171 .NET)
(compiled Apr 18 2008,18:17:43)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm
;

_exptl_special_details           
;
face-indexed (CrysAlis RED; Oxford Diffraction, 2006)
;
_diffrn_ambient_temperature      180(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  
'Goniometer KM4/Xcalibur detector: Sapphire2 (large Be window)'
_diffrn_measurement_method       
;
Rotation method data acquisition using omega and phi scans
;
_diffrn_detector_area_resol_mean 8.4012
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            5411
_diffrn_reflns_av_R_equivalents  0.0159
_diffrn_reflns_av_sigmaI/netI    0.0281
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.49
_diffrn_reflns_theta_max         25.00
_reflns_number_total             3610
_reflns_number_gt                3307
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.'
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    'MERCURY (Macrae et al., 2006)'
_computing_publication_material  ' enCIFer (Allen et al., 2004)'

_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^)+(0.0413P)^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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.003(13)
_refine_ls_number_reflns         3610
_refine_ls_number_parameters     353
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0308
_refine_ls_R_factor_gt           0.0265
_refine_ls_wR_factor_ref         0.0622
_refine_ls_wR_factor_gt          0.0611
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_restrained_S_all      0.995
_refine_ls_shift/su_max          0.001
_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
C1 C 0.7275(3) 0.84296(17) 0.5106(2) 0.0299(7) Uani 1 1 d . . .
C2 C 0.6359(3) 0.79280(18) 0.5394(2) 0.0375(8) Uani 1 1 d . . .
H2 H 0.5591 0.7937 0.5056 0.045 Uiso 1 1 calc R . .
C3 C 0.6560(3) 0.74454(18) 0.6133(2) 0.0413(8) Uani 1 1 d . . .
H3 H 0.5929 0.7123 0.6302 0.050 Uiso 1 1 calc R . .
C4 C 0.7687(3) 0.74033(18) 0.6666(2) 0.0368(8) Uani 1 1 d . . .
C5 C 0.7924(4) 0.68719(19) 0.7423(2) 0.0462(9) Uani 1 1 d . . .
H5 H 0.7310 0.6527 0.7576 0.055 Uiso 1 1 calc R . .
C6 C 0.8998(4) 0.6844(2) 0.7930(3) 0.0531(10) Uani 1 1 d . . .
H6 H 0.9135 0.6483 0.8432 0.064 Uiso 1 1 calc R . .
C7 C 0.9909(3) 0.7349(2) 0.7713(2) 0.0436(9) Uani 1 1 d . . .
H7 H 1.0662 0.7332 0.8075 0.052 Uiso 1 1 calc R . .
C8 C 0.9729(3) 0.78679(18) 0.6987(2) 0.0357(7) Uani 1 1 d . . .
H8 H 1.0361 0.8203 0.6848 0.043 Uiso 1 1 calc R . .
C9 C 0.8612(3) 0.79112(16) 0.6439(2) 0.0311(7) Uani 1 1 d . . .
C10 C 0.8385(2) 0.84419(17) 0.56548(19) 0.0274(7) Uani 1 1 d . . .
C11 C 0.9195(2) 0.90873(17) 0.5548(2) 0.0282(7) Uani 1 1 d . . .
H11 H 0.9771 0.9202 0.6058 0.034 Uiso 1 1 calc R . .
C12 C 0.9851(3) 1.02722(18) 0.4914(2) 0.0334(7) Uani 1 1 d . . .
H12A H 1.0409 1.0309 0.4432 0.040 Uiso 1 1 calc R . .
H12B H 1.0320 1.0296 0.5531 0.040 Uiso 1 1 calc R . .
C13 C 0.8977(3) 1.09569(18) 0.4810(2) 0.0380(8) Uani 1 1 d . . .
H13A H 0.8373 1.0878 0.5251 0.046 Uiso 1 1 calc R . .
H13B H 0.9414 1.1449 0.4992 0.046 Uiso 1 1 calc R . .
C14 C 0.8337(3) 1.10666(17) 0.3847(2) 0.0383(8) Uani 1 1 d . . .
H14A H 0.7871 1.1562 0.3834 0.046 Uiso 1 1 calc R . .
H14B H 0.8937 1.1124 0.3400 0.046 Uiso 1 1 calc R . .
C15 C 0.6936(3) 1.05483(18) 0.2590(2) 0.0353(7) Uani 1 1 d . . .
H15A H 0.7543 1.0662 0.2162 0.042 Uiso 1 1 calc R . .
H15B H 0.6397 1.1009 0.2591 0.042 Uiso 1 1 calc R . .
C16 C 0.6237(3) 0.98240(17) 0.2269(2) 0.0372(8) Uani 1 1 d . . .
H16A H 0.5557 0.9752 0.2640 0.045 Uiso 1 1 calc R . .
H16B H 0.5922 0.9878 0.1607 0.045 Uiso 1 1 calc R . .
C17 C 0.6979(2) 0.85965(17) 0.17818(19) 0.0275(7) Uani 1 1 d . . .
H17 H 0.6405 0.8663 0.1258 0.033 Uiso 1 1 calc R . .
C18 C 0.7691(2) 0.78863(16) 0.18087(18) 0.0236(6) Uani 1 1 d . . .
C19 C 0.7525(2) 0.73320(16) 0.10459(19) 0.0256(6) Uani 1 1 d . . .
C20 C 0.6679(3) 0.74227(19) 0.0259(2) 0.0342(7) Uani 1 1 d . . .
H20 H 0.6203 0.7886 0.0204 0.041 Uiso 1 1 calc R . .
C21 C 0.6527(3) 0.68660(19) -0.0425(2) 0.0372(8) Uani 1 1 d . . .
H21 H 0.5943 0.6946 -0.0940 0.045 Uiso 1 1 calc R . .
C22 C 0.7214(3) 0.61832(19) -0.0378(2) 0.0399(8) Uani 1 1 d . . .
H22 H 0.7109 0.5801 -0.0860 0.048 Uiso 1 1 calc R . .
C23 C 0.8036(3) 0.60691(18) 0.0361(2) 0.0381(8) Uani 1 1 d . . .
H23 H 0.8506 0.5602 0.0394 0.046 Uiso 1 1 calc R . .
C24 C 0.8207(2) 0.66275(16) 0.1081(2) 0.0293(7) Uani 1 1 d . . .
C25 C 0.9035(3) 0.64912(18) 0.1872(2) 0.0374(7) Uani 1 1 d . . .
H25 H 0.9498 0.6022 0.1900 0.045 Uiso 1 1 calc R . .
C26 C 0.9187(3) 0.70060(17) 0.2583(2) 0.0331(7) Uani 1 1 d . . .
H26 H 0.9762 0.6896 0.3095 0.040 Uiso 1 1 calc R . .
C27 C 0.8507(2) 0.77068(16) 0.25848(19) 0.0255(6) Uani 1 1 d . . .
C28 C 1.0477(3) 0.98704(18) 0.2651(2) 0.0322(7) Uani 1 1 d . . .
N1 N 0.9199(2) 0.95206(14) 0.48163(16) 0.0255(5) Uani 1 1 d . . .
N2 N 0.7523(2) 1.04053(13) 0.35402(17) 0.0300(6) Uani 1 1 d . . .
H1N2 H 0.6921 1.0408 0.3932 0.036 Uiso 1 1 calc R . .
N3 N 0.7045(2) 0.91448(13) 0.23928(17) 0.0259(6) Uani 1 1 d . . .
N4 N 0.9607(2) 0.96274(15) 0.28437(17) 0.0333(6) Uani 1 1 d . . .
O1 O 0.70320(17) 0.88791(12) 0.43742(14) 0.0308(5) Uani 1 1 d . . .
O2 O 0.86732(17) 0.81465(11) 0.33345(13) 0.0321(5) Uani 1 1 d . . .
S1 S 1.17279(7) 1.02372(5) 0.23659(6) 0.0483(2) Uani 1 1 d . . .
Fe01 Fe 0.82371(3) 0.92157(2) 0.35821(3) 0.02570(11) Uani 1 1 d . . .
C1S C 0.8088(3) 0.6225(2) 0.4627(3) 0.0619(11) Uani 1 1 d . . .
H3S1 H 0.7568 0.6024 0.4094 0.074 Uiso 1 1 calc R . .
H1S1 H 0.8125 0.6802 0.4593 0.074 Uiso 1 1 calc R . .
H2S1 H 0.7769 0.6069 0.5204 0.074 Uiso 1 1 calc R . .
C2S C 0.9269(3) 0.59017(19) 0.4613(2) 0.0431(8) Uani 1 1 d . . .
N1S N 1.0219(3) 0.56651(18) 0.4606(2) 0.0570(8) Uani 1 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
C1 0.0321(17) 0.0269(16) 0.0326(17) -0.0078(14) 0.0132(13) -0.0014(13)
C2 0.0304(17) 0.041(2) 0.0421(19) -0.0087(16) 0.0101(14) -0.0092(14)
C3 0.051(2) 0.0325(18) 0.045(2) -0.0049(15) 0.0250(17) -0.0144(16)
C4 0.050(2) 0.0299(18) 0.0333(18) -0.0047(14) 0.0192(15) -0.0031(15)
C5 0.068(3) 0.0320(19) 0.042(2) 0.0018(15) 0.0244(18) -0.0063(17)
C6 0.076(3) 0.043(2) 0.043(2) 0.0121(17) 0.019(2) 0.013(2)
C7 0.052(2) 0.044(2) 0.0369(19) 0.0045(16) 0.0122(16) 0.0168(17)
C8 0.0395(19) 0.0382(19) 0.0318(17) 0.0027(15) 0.0146(14) 0.0060(15)
C9 0.0427(18) 0.0228(15) 0.0305(16) -0.0037(13) 0.0166(14) 0.0021(14)
C10 0.0306(17) 0.0257(16) 0.0273(16) -0.0043(12) 0.0103(13) 0.0009(13)
C11 0.0243(15) 0.0344(18) 0.0266(16) -0.0044(13) 0.0054(12) -0.0009(13)
C12 0.0407(18) 0.0315(19) 0.0273(17) -0.0003(13) -0.0001(14) -0.0131(14)
C13 0.048(2) 0.0278(17) 0.0386(19) -0.0065(14) 0.0050(15) -0.0112(15)
C14 0.0441(19) 0.0230(15) 0.048(2) -0.0015(13) 0.0073(18) -0.0016(15)
C15 0.0365(18) 0.0271(16) 0.0413(19) 0.0048(14) -0.0002(15) 0.0077(14)
C16 0.0322(17) 0.0337(18) 0.044(2) 0.0017(15) -0.0059(15) 0.0086(15)
C17 0.0257(16) 0.0328(17) 0.0236(16) 0.0062(13) 0.0008(12) 0.0009(12)
C18 0.0210(14) 0.0251(15) 0.0248(15) 0.0026(12) 0.0030(12) 0.0008(12)
C19 0.0241(15) 0.0271(16) 0.0269(15) 0.0044(12) 0.0085(12) -0.0018(13)
C20 0.0364(18) 0.0343(19) 0.0314(18) 0.0027(14) 0.0018(14) 0.0026(15)
C21 0.043(2) 0.041(2) 0.0275(16) -0.0001(15) 0.0043(14) -0.0021(16)
C22 0.047(2) 0.042(2) 0.0315(18) -0.0093(15) 0.0085(15) -0.0116(16)
C23 0.0392(19) 0.0267(17) 0.050(2) -0.0071(15) 0.0100(16) 0.0011(14)
C24 0.0261(16) 0.0288(17) 0.0340(18) 0.0020(14) 0.0083(13) -0.0016(13)
C25 0.0339(17) 0.0278(17) 0.050(2) -0.0026(15) 0.0025(15) 0.0065(13)
C26 0.0284(17) 0.0334(18) 0.0363(17) 0.0039(14) -0.0030(13) 0.0034(13)
C27 0.0257(15) 0.0273(16) 0.0246(15) 0.0031(12) 0.0070(12) -0.0004(12)
C28 0.042(2) 0.0346(18) 0.0190(15) 0.0015(13) -0.0015(14) 0.0122(15)
N1 0.0262(13) 0.0252(13) 0.0255(13) 0.0000(12) 0.0046(11) -0.0050(11)
N2 0.0323(14) 0.0240(13) 0.0349(14) -0.0007(11) 0.0093(11) -0.0020(11)
N3 0.0229(13) 0.0247(14) 0.0297(14) 0.0020(11) 0.0006(11) 0.0052(11)
N4 0.0315(15) 0.0390(16) 0.0290(14) 0.0031(12) 0.0021(12) -0.0045(13)
O1 0.0258(11) 0.0342(12) 0.0327(12) -0.0019(10) 0.0041(9) -0.0029(9)
O2 0.0370(12) 0.0311(12) 0.0273(11) -0.0005(9) -0.0017(9) 0.0108(9)
S1 0.0350(5) 0.0583(6) 0.0524(6) 0.0158(5) 0.0079(4) -0.0047(4)
Fe01 0.0275(2) 0.0273(2) 0.02246(19) -0.00155(19) 0.00320(14) 0.0002(2)
C1S 0.049(2) 0.070(3) 0.069(3) -0.016(2) 0.015(2) 0.005(2)
C2S 0.048(2) 0.039(2) 0.043(2) -0.0047(15) 0.0095(16) -0.0047(17)
N1S 0.051(2) 0.053(2) 0.068(2) 0.0038(16) 0.0118(17) 0.0019(16)

_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
C1 O1 1.309(4) . ?
C1 C10 1.411(4) . ?
C1 C2 1.434(4) . ?
C2 C3 1.345(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.418(5) . ?
C3 H3 0.9500 . ?
C4 C9 1.418(4) . ?
C4 C5 1.420(5) . ?
C5 C6 1.350(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.398(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.368(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.417(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.449(4) . ?
C10 C11 1.444(4) . ?
C11 N1 1.289(4) . ?
C11 H11 0.9500 . ?
C12 N1 1.469(4) . ?
C12 C13 1.519(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.511(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 N2 1.486(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 N2 1.482(4) . ?
C15 C16 1.505(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 N3 1.467(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 N3 1.279(4) . ?
C17 C18 1.445(4) . ?
C17 H17 0.9500 . ?
C18 C27 1.408(4) . ?
C18 C19 1.446(4) . ?
C19 C20 1.414(4) . ?
C19 C24 1.418(4) . ?
C20 C21 1.365(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.390(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.352(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.405(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.418(4) . ?
C25 C26 1.346(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.413(4) . ?
C26 H26 0.9500 . ?
C27 O2 1.312(3) . ?
C28 N4 1.127(4) . ?
C28 S1 1.635(3) . ?
N1 Fe01 2.055(2) . ?
N2 Fe01 2.168(2) . ?
N2 H1N2 0.9300 . ?
N3 Fe01 2.072(2) . ?
N4 Fe01 2.090(3) . ?
O1 Fe01 1.954(2) . ?
O2 Fe01 1.9201(19) . ?
C1S C2S 1.443(5) . ?
C1S H3S1 0.9800 . ?
C1S H1S1 0.9800 . ?
C1S H2S1 0.9800 . ?
C2S N1S 1.145(4) . ?

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 C1 C10 122.9(3) . . ?
O1 C1 C2 119.0(3) . . ?
C10 C1 C2 118.0(3) . . ?
C3 C2 C1 121.7(3) . . ?
C3 C2 H2 119.1 . . ?
C1 C2 H2 119.1 . . ?
C2 C3 C4 121.9(3) . . ?
C2 C3 H3 119.0 . . ?
C4 C3 H3 119.0 . . ?
C9 C4 C3 118.9(3) . . ?
C9 C4 C5 118.7(3) . . ?
C3 C4 C5 122.4(3) . . ?
C6 C5 C4 121.7(3) . . ?
C6 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
C5 C6 C7 119.8(3) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 H6 120.1 . . ?
C8 C7 C6 120.8(3) . . ?
C8 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
C7 C8 C9 120.9(3) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 H8 119.6 . . ?
C8 C9 C4 118.2(3) . . ?
C8 C9 C10 122.9(3) . . ?
C4 C9 C10 118.9(3) . . ?
C1 C10 C11 119.1(3) . . ?
C1 C10 C9 120.3(3) . . ?
C11 C10 C9 119.4(3) . . ?
N1 C11 C10 125.2(3) . . ?
N1 C11 H11 117.4 . . ?
C10 C11 H11 117.4 . . ?
N1 C12 C13 109.8(3) . . ?
N1 C12 H12A 109.7 . . ?
C13 C12 H12A 109.7 . . ?
N1 C12 H12B 109.7 . . ?
C13 C12 H12B 109.7 . . ?
H12A C12 H12B 108.2 . . ?
C14 C13 C12 115.2(3) . . ?
C14 C13 H13A 108.5 . . ?
C12 C13 H13A 108.5 . . ?
C14 C13 H13B 108.5 . . ?
C12 C13 H13B 108.5 . . ?
H13A C13 H13B 107.5 . . ?
N2 C14 C13 113.7(3) . . ?
N2 C14 H14A 108.8 . . ?
C13 C14 H14A 108.8 . . ?
N2 C14 H14B 108.8 . . ?
C13 C14 H14B 108.8 . . ?
H14A C14 H14B 107.7 . . ?
N2 C15 C16 108.7(2) . . ?
N2 C15 H15A 109.9 . . ?
C16 C15 H15A 109.9 . . ?
N2 C15 H15B 109.9 . . ?
C16 C15 H15B 109.9 . . ?
H15A C15 H15B 108.3 . . ?
N3 C16 C15 107.6(2) . . ?
N3 C16 H16A 110.2 . . ?
C15 C16 H16A 110.2 . . ?
N3 C16 H16B 110.2 . . ?
C15 C16 H16B 110.2 . . ?
H16A C16 H16B 108.5 . . ?
N3 C17 C18 126.5(3) . . ?
N3 C17 H17 116.8 . . ?
C18 C17 H17 116.8 . . ?
C27 C18 C17 121.1(2) . . ?
C27 C18 C19 119.3(2) . . ?
C17 C18 C19 119.5(2) . . ?
C20 C19 C24 115.9(3) . . ?
C20 C19 C18 124.5(3) . . ?
C24 C19 C18 119.5(2) . . ?
C21 C20 C19 122.1(3) . . ?
C21 C20 H20 118.9 . . ?
C19 C20 H20 118.9 . . ?
C20 C21 C22 120.8(3) . . ?
C20 C21 H21 119.6 . . ?
C22 C21 H21 119.6 . . ?
C23 C22 C21 119.3(3) . . ?
C23 C22 H22 120.3 . . ?
C21 C22 H22 120.3 . . ?
C22 C23 C24 121.2(3) . . ?
C22 C23 H23 119.4 . . ?
C24 C23 H23 119.4 . . ?
C23 C24 C25 121.0(3) . . ?
C23 C24 C19 120.6(3) . . ?
C25 C24 C19 118.3(3) . . ?
C26 C25 C24 122.1(3) . . ?
C26 C25 H25 118.9 . . ?
C24 C25 H25 118.9 . . ?
C25 C26 C27 121.3(3) . . ?
C25 C26 H26 119.3 . . ?
C27 C26 H26 119.3 . . ?
O2 C27 C18 124.1(2) . . ?
O2 C27 C26 116.6(2) . . ?
C18 C27 C26 119.3(3) . . ?
N4 C28 S1 179.0(3) . . ?
C11 N1 C12 117.4(2) . . ?
C11 N1 Fe01 121.6(2) . . ?
C12 N1 Fe01 120.93(18) . . ?
C15 N2 C14 110.8(2) . . ?
C15 N2 Fe01 107.82(16) . . ?
C14 N2 Fe01 118.37(19) . . ?
C15 N2 H1N2 106.4 . . ?
C14 N2 H1N2 106.4 . . ?
Fe01 N2 H1N2 106.4 . . ?
C17 N3 C16 119.7(2) . . ?
C17 N3 Fe01 126.97(19) . . ?
C16 N3 Fe01 113.34(18) . . ?
C28 N4 Fe01 163.7(2) . . ?
C1 O1 Fe01 123.02(18) . . ?
C27 O2 Fe01 132.24(17) . . ?
O2 Fe01 O1 92.44(9) . . ?
O2 Fe01 N1 106.07(9) . . ?
O1 Fe01 N1 84.27(9) . . ?
O2 Fe01 N3 86.96(8) . . ?
O1 Fe01 N3 92.25(9) . . ?
N1 Fe01 N3 166.61(10) . . ?
O2 Fe01 N4 90.05(10) . . ?
O1 Fe01 N4 174.67(9) . . ?
N1 Fe01 N4 90.52(9) . . ?
N3 Fe01 N4 92.58(9) . . ?
O2 Fe01 N2 166.62(8) . . ?
O1 Fe01 N2 90.43(9) . . ?
N1 Fe01 N2 87.22(9) . . ?
N3 Fe01 N2 79.86(9) . . ?
N4 Fe01 N2 88.22(10) . . ?
C2S C1S H3S1 109.5 . . ?
C2S C1S H1S1 109.5 . . ?
H3S1 C1S H1S1 109.5 . . ?
C2S C1S H2S1 109.5 . . ?
H3S1 C1S H2S1 109.5 . . ?
H1S1 C1S H2S1 109.5 . . ?
N1S C2S C1S 178.2(4) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.212
_refine_diff_density_min         -0.199
_refine_diff_density_rms         0.040

# Attachment '- 3a_FenapetNCS.CH3CN_240K_FIN.cif'

data_shelxl3a
_database_code_depnum_ccdc_archive 'CCDC 823947'
#TrackingRef '- 3a_FenapetNCS.CH3CN_240K_FIN.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H25 Fe N4 O2 S, C2 H3 N'
_chemical_formula_sum            'C30 H28 Fe N5 O2 S'
_chemical_formula_weight         578.49

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'
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   Cc

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'

_cell_length_a                   11.265(5)
_cell_length_b                   17.035(5)
_cell_length_c                   14.515(5)
_cell_angle_alpha                90.000
_cell_angle_beta                 95.924(5)
_cell_angle_gamma                90.000
_cell_volume                     2770.5(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    240(2)
_cell_measurement_reflns_used    3812
_cell_measurement_theta_min      27.22

_exptl_crystal_description       needle
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1204
_exptl_absorpt_coefficient_mu    0.657
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.905
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.5 (release 18-04-2008 CrysAlis171 .NET)
(compiled Apr 18 2008,18:17:43)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm
;

_exptl_special_details           
;
face-indexed (CrysAlis RED; Oxford Diffraction, 2006)
;
_diffrn_ambient_temperature      240(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  
'Goniometer KM4/Xcalibur detector: Sapphire2 (large Be window)'
_diffrn_measurement_method       
;
Rotation method data acquisition using omega and phi scans
;
_diffrn_detector_area_resol_mean 8.4012
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            5284
_diffrn_reflns_av_R_equivalents  0.0146
_diffrn_reflns_av_sigmaI/netI    0.0259
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.69
_diffrn_reflns_theta_max         25.00
_reflns_number_total             3111
_reflns_number_gt                2843
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.'
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    'MERCURY (Macrae et al., 2006)'
_computing_publication_material  ' enCIFer (Allen et al., 2004)'

_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^)+(0.0372P)^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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.005(16)
_refine_ls_number_reflns         3111
_refine_ls_number_parameters     353
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0290
_refine_ls_R_factor_gt           0.0246
_refine_ls_wR_factor_ref         0.0575
_refine_ls_wR_factor_gt          0.0562
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_restrained_S_all      0.994
_refine_ls_shift/su_max          0.000
_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
C1 C 0.6693(3) 0.34244(17) 0.1956(2) 0.0358(7) Uani 1 1 d . . .
C2 C 0.7607(3) 0.29248(19) 0.1677(2) 0.0451(8) Uani 1 1 d . . .
H2 H 0.8358 0.2929 0.2010 0.054 Uiso 1 1 calc R . .
C3 C 0.7399(3) 0.2446(2) 0.0935(2) 0.0509(9) Uani 1 1 d . . .
H3 H 0.8013 0.2127 0.0770 0.061 Uiso 1 1 calc R . .
C4 C 0.6277(3) 0.24150(18) 0.0402(2) 0.0436(8) Uani 1 1 d . . .
C5 C 0.6043(4) 0.1890(2) -0.0357(2) 0.0581(10) Uani 1 1 d . . .
H5 H 0.6640 0.1551 -0.0506 0.070 Uiso 1 1 calc R . .
C6 C 0.4965(4) 0.1875(2) -0.0867(3) 0.0627(11) Uani 1 1 d . . .
H6 H 0.4831 0.1529 -0.1362 0.075 Uiso 1 1 calc R . .
C7 C 0.4057(4) 0.2379(2) -0.0650(2) 0.0536(9) Uani 1 1 d . . .
H7 H 0.3321 0.2370 -0.1004 0.064 Uiso 1 1 calc R . .
C8 C 0.4249(3) 0.28834(19) 0.0082(2) 0.0431(8) Uani 1 1 d . . .
H8 H 0.3631 0.3210 0.0223 0.052 Uiso 1 1 calc R . .
C9 C 0.5354(3) 0.29219(17) 0.06265(19) 0.0371(7) Uani 1 1 d . . .
C10 C 0.5590(3) 0.34470(17) 0.14130(18) 0.0331(7) Uani 1 1 d . . .
C11 C 0.4789(3) 0.40927(17) 0.15159(19) 0.0345(7) Uani 1 1 d . . .
H11 H 0.4238 0.4213 0.1014 0.041 Uiso 1 1 calc R . .
C12 C 0.4140(3) 0.52697(18) 0.2160(2) 0.0411(8) Uani 1 1 d . . .
H12A H 0.3589 0.5309 0.2629 0.049 Uiso 1 1 calc R . .
H12B H 0.3682 0.5295 0.1557 0.049 Uiso 1 1 calc R . .
C13 C 0.5018(3) 0.59489(18) 0.2263(2) 0.0490(9) Uani 1 1 d . . .
H13A H 0.5610 0.5872 0.1832 0.059 Uiso 1 1 calc R . .
H13B H 0.4592 0.6430 0.2090 0.059 Uiso 1 1 calc R . .
C14 C 0.5659(3) 0.60510(18) 0.3229(2) 0.0485(9) Uani 1 1 d . . .
H14A H 0.6121 0.6532 0.3245 0.058 Uiso 1 1 calc R . .
H14B H 0.5070 0.6107 0.3666 0.058 Uiso 1 1 calc R . .
C15 C 0.7047(3) 0.55302(19) 0.4476(2) 0.0460(8) Uani 1 1 d . . .
H15A H 0.6449 0.5639 0.4894 0.055 Uiso 1 1 calc R . .
H15B H 0.7575 0.5980 0.4478 0.055 Uiso 1 1 calc R . .
C16 C 0.7749(3) 0.48138(18) 0.4797(2) 0.0465(8) Uani 1 1 d . . .
H16A H 0.8420 0.4745 0.4436 0.056 Uiso 1 1 calc R . .
H16B H 0.8053 0.4867 0.5444 0.056 Uiso 1 1 calc R . .
C17 C 0.7000(3) 0.35928(17) 0.52816(19) 0.0338(7) Uani 1 1 d . . .
H17 H 0.7562 0.3658 0.5792 0.041 Uiso 1 1 calc R . .
C18 C 0.6284(2) 0.28895(16) 0.52615(18) 0.0297(6) Uani 1 1 d . . .
C19 C 0.6461(2) 0.23385(16) 0.60269(18) 0.0306(6) Uani 1 1 d . . .
C20 C 0.7305(3) 0.2431(2) 0.6804(2) 0.0426(8) Uani 1 1 d . . .
H20 H 0.7775 0.2881 0.6849 0.051 Uiso 1 1 calc R . .
C21 C 0.7458(3) 0.1887(2) 0.7493(2) 0.0463(8) Uani 1 1 d . . .
H21 H 0.8026 0.1971 0.7995 0.056 Uiso 1 1 calc R . .
C22 C 0.6772(3) 0.1205(2) 0.7450(2) 0.0497(9) Uani 1 1 d . . .
H22 H 0.6878 0.0833 0.7920 0.060 Uiso 1 1 calc R . .
C23 C 0.5948(3) 0.10938(19) 0.6714(2) 0.0481(9) Uani 1 1 d . . .
H23 H 0.5482 0.0642 0.6687 0.058 Uiso 1 1 calc R . .
C24 C 0.5779(3) 0.16410(17) 0.59898(19) 0.0352(7) Uani 1 1 d . . .
C25 C 0.4948(3) 0.15047(19) 0.5223(2) 0.0459(8) Uani 1 1 d . . .
H25 H 0.4482 0.1054 0.5210 0.055 Uiso 1 1 calc R . .
C26 C 0.4800(3) 0.20087(17) 0.4497(2) 0.0391(7) Uani 1 1 d . . .
H26 H 0.4247 0.1892 0.3995 0.047 Uiso 1 1 calc R . .
C27 C 0.5476(2) 0.27107(17) 0.44918(18) 0.0308(7) Uani 1 1 d . . .
C28 C 0.3487(3) 0.48556(19) 0.44168(19) 0.0391(7) Uani 1 1 d . . .
N1 N 0.4778(2) 0.45189(15) 0.22563(16) 0.0327(6) Uani 1 1 d . . .
N2 N 0.6462(2) 0.53951(13) 0.35270(17) 0.0368(6) Uani 1 1 d . . .
H1N2 H 0.7053 0.5397 0.3144 0.044 Uiso 1 1 calc R . .
N3 N 0.6941(2) 0.41358(13) 0.46720(17) 0.0339(6) Uani 1 1 d . . .
N4 N 0.4364(2) 0.46196(17) 0.42267(18) 0.0429(6) Uani 1 1 d . . .
O1 O 0.69425(19) 0.38652(13) 0.26947(14) 0.0396(5) Uani 1 1 d . . .
O2 O 0.53110(18) 0.31424(11) 0.37472(12) 0.0391(5) Uani 1 1 d . . .
S1 S 0.22401(8) 0.52134(6) 0.47053(7) 0.0629(3) Uani 1 1 d . . .
Fe01 Fe 0.57369(4) 0.42053(2) 0.34872(3) 0.03189(11) Uani 1 1 d . . .
C1S C 0.5894(4) 0.1216(3) 0.2444(3) 0.0849(14) Uani 1 1 d . . .
H3S1 H 0.5888 0.1596 0.1956 0.102 Uiso 1 1 calc R . .
H1S1 H 0.6445 0.0803 0.2340 0.102 Uiso 1 1 calc R . .
H2S1 H 0.6135 0.1464 0.3028 0.102 Uiso 1 1 calc R . .
C2S C 0.4716(4) 0.0892(2) 0.2458(3) 0.0571(9) Uani 1 1 d . . .
N1S N 0.3774(3) 0.0658(2) 0.2472(2) 0.0765(10) Uani 1 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
C1 0.0403(18) 0.0323(16) 0.0369(16) 0.0065(14) 0.0147(14) 0.0027(14)
C2 0.0400(19) 0.051(2) 0.0458(18) 0.0049(17) 0.0097(15) 0.0070(16)
C3 0.058(2) 0.046(2) 0.053(2) 0.0026(17) 0.0257(18) 0.0156(18)
C4 0.062(2) 0.0351(18) 0.0366(17) 0.0023(15) 0.0171(16) 0.0010(17)
C5 0.084(3) 0.044(2) 0.051(2) -0.0091(18) 0.025(2) 0.006(2)
C6 0.090(3) 0.055(2) 0.046(2) -0.0165(19) 0.017(2) -0.012(2)
C7 0.064(2) 0.058(2) 0.0402(18) -0.0065(18) 0.0124(17) -0.019(2)
C8 0.050(2) 0.047(2) 0.0345(17) -0.0028(16) 0.0146(15) -0.0040(17)
C9 0.0490(19) 0.0304(16) 0.0347(16) 0.0044(13) 0.0177(14) -0.0022(15)
C10 0.0350(17) 0.0360(17) 0.0294(15) 0.0052(13) 0.0087(13) 0.0001(14)
C11 0.0353(17) 0.0399(18) 0.0284(15) 0.0052(13) 0.0036(13) 0.0044(14)
C12 0.049(2) 0.042(2) 0.0307(16) 0.0019(14) -0.0008(14) 0.0164(16)
C13 0.062(2) 0.0334(18) 0.052(2) 0.0091(15) 0.0063(17) 0.0088(17)
C14 0.059(2) 0.0299(16) 0.057(2) 0.0013(14) 0.005(2) -0.0010(18)
C15 0.050(2) 0.0362(17) 0.050(2) -0.0020(16) -0.0044(17) -0.0132(17)
C16 0.0421(18) 0.0417(19) 0.053(2) -0.0001(16) -0.0062(16) -0.0099(17)
C17 0.0364(17) 0.0361(17) 0.0277(15) -0.0029(13) -0.0025(13) 0.0013(14)
C18 0.0292(15) 0.0315(15) 0.0280(14) -0.0020(12) 0.0015(12) -0.0015(13)
C19 0.0302(15) 0.0356(16) 0.0267(14) -0.0002(13) 0.0065(12) 0.0029(14)
C20 0.047(2) 0.044(2) 0.0357(17) 0.0000(15) -0.0008(15) -0.0020(17)
C21 0.057(2) 0.050(2) 0.0306(16) 0.0018(16) -0.0012(15) 0.0026(18)
C22 0.062(2) 0.053(2) 0.0340(17) 0.0123(16) 0.0050(16) 0.0145(19)
C23 0.053(2) 0.0377(18) 0.055(2) 0.0089(16) 0.0103(18) -0.0014(16)
C24 0.0338(17) 0.0359(17) 0.0362(16) 0.0030(14) 0.0053(14) 0.0042(15)
C25 0.0398(18) 0.0394(19) 0.0576(19) 0.0110(16) 0.0011(16) -0.0101(15)
C26 0.0369(17) 0.0389(18) 0.0396(17) 0.0009(15) -0.0055(14) -0.0066(15)
C27 0.0297(16) 0.0332(17) 0.0297(15) 0.0004(13) 0.0042(12) 0.0013(13)
C28 0.051(2) 0.0435(18) 0.0220(14) -0.0047(13) -0.0003(14) -0.0133(17)
N1 0.0361(14) 0.0332(13) 0.0293(13) 0.0012(12) 0.0057(11) 0.0065(12)
N2 0.0389(15) 0.0298(13) 0.0421(14) 0.0026(12) 0.0061(12) -0.0014(12)
N3 0.0319(14) 0.0323(14) 0.0361(14) -0.0004(12) -0.0023(11) -0.0080(12)
N4 0.0394(16) 0.0509(18) 0.0384(15) -0.0032(13) 0.0044(13) 0.0020(15)
O1 0.0367(12) 0.0441(13) 0.0380(11) 0.0005(10) 0.0033(10) 0.0046(10)
O2 0.0464(13) 0.0370(12) 0.0316(11) 0.0035(9) -0.0069(9) -0.0094(10)
S1 0.0434(5) 0.0771(7) 0.0687(6) -0.0234(6) 0.0078(5) 0.0039(5)
Fe01 0.0352(2) 0.0327(2) 0.02754(18) 0.0014(2) 0.00182(15) -0.0009(2)
C1S 0.067(3) 0.097(3) 0.093(3) 0.020(3) 0.018(2) -0.006(3)
C2S 0.059(2) 0.052(2) 0.061(2) 0.0061(19) 0.0128(19) 0.007(2)
N1S 0.064(2) 0.078(3) 0.089(3) -0.004(2) 0.014(2) -0.001(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
C1 O1 1.315(3) . ?
C1 C10 1.402(4) . ?
C1 C2 1.427(4) . ?
C2 C3 1.352(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.413(5) . ?
C3 H3 0.9300 . ?
C4 C9 1.416(4) . ?
C4 C5 1.422(5) . ?
C5 C6 1.355(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.395(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.366(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.406(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.453(4) . ?
C10 C11 1.440(4) . ?
C11 N1 1.298(4) . ?
C11 H11 0.9300 . ?
C12 N1 1.467(4) . ?
C12 C13 1.520(5) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.519(4) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 N2 1.474(4) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 N2 1.483(4) . ?
C15 C16 1.502(4) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 N3 1.470(4) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 N3 1.277(4) . ?
C17 C18 1.443(4) . ?
C17 H17 0.9300 . ?
C18 C27 1.400(4) . ?
C18 C19 1.452(4) . ?
C19 C20 1.407(4) . ?
C19 C24 1.413(4) . ?
C20 C21 1.361(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.392(5) . ?
C21 H21 0.9300 . ?
C22 C23 1.355(5) . ?
C22 H22 0.9300 . ?
C23 C24 1.403(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.398(4) . ?
C25 C26 1.356(4) . ?
C25 H25 0.9300 . ?
C26 C27 1.418(4) . ?
C26 H26 0.9300 . ?
C27 O2 1.305(3) . ?
C28 N4 1.127(4) . ?
C28 S1 1.625(4) . ?
N1 Fe01 2.061(2) . ?
N2 Fe01 2.184(2) . ?
N2 H1N2 0.9100 . ?
N3 Fe01 2.081(3) . ?
N4 Fe01 2.094(3) . ?
O1 Fe01 1.956(2) . ?
O2 Fe01 1.920(2) . ?
C1S C2S 1.439(6) . ?
C1S H3S1 0.9600 . ?
C1S H1S1 0.9600 . ?
C1S H2S1 0.9600 . ?
C2S N1S 1.135(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
O1 C1 C10 123.0(3) . . ?
O1 C1 C2 118.2(3) . . ?
C10 C1 C2 118.7(3) . . ?
C3 C2 C1 121.0(3) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
C2 C3 C4 122.0(3) . . ?
C2 C3 H3 119.0 . . ?
C4 C3 H3 119.0 . . ?
C3 C4 C9 119.3(3) . . ?
C3 C4 C5 122.1(3) . . ?
C9 C4 C5 118.6(3) . . ?
C6 C5 C4 121.3(4) . . ?
C6 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
C5 C6 C7 120.1(3) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C8 C7 C6 120.1(4) . . ?
C8 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
C7 C8 C9 121.7(3) . . ?
C7 C8 H8 119.1 . . ?
C9 C8 H8 119.1 . . ?
C8 C9 C4 118.1(3) . . ?
C8 C9 C10 123.4(3) . . ?
C4 C9 C10 118.5(3) . . ?
C1 C10 C11 119.4(3) . . ?
C1 C10 C9 120.3(3) . . ?
C11 C10 C9 119.1(3) . . ?
N1 C11 C10 124.9(3) . . ?
N1 C11 H11 117.5 . . ?
C10 C11 H11 117.5 . . ?
N1 C12 C13 110.3(3) . . ?
N1 C12 H12A 109.6 . . ?
C13 C12 H12A 109.6 . . ?
N1 C12 H12B 109.6 . . ?
C13 C12 H12B 109.6 . . ?
H12A C12 H12B 108.1 . . ?
C14 C13 C12 114.9(3) . . ?
C14 C13 H13A 108.5 . . ?
C12 C13 H13A 108.5 . . ?
C14 C13 H13B 108.5 . . ?
C12 C13 H13B 108.5 . . ?
H13A C13 H13B 107.5 . . ?
N2 C14 C13 113.8(3) . . ?
N2 C14 H14A 108.8 . . ?
C13 C14 H14A 108.8 . . ?
N2 C14 H14B 108.8 . . ?
C13 C14 H14B 108.8 . . ?
H14A C14 H14B 107.7 . . ?
N2 C15 C16 109.3(3) . . ?
N2 C15 H15A 109.8 . . ?
C16 C15 H15A 109.8 . . ?
N2 C15 H15B 109.8 . . ?
C16 C15 H15B 109.8 . . ?
H15A C15 H15B 108.3 . . ?
N3 C16 C15 107.5(3) . . ?
N3 C16 H16A 110.2 . . ?
C15 C16 H16A 110.2 . . ?
N3 C16 H16B 110.2 . . ?
C15 C16 H16B 110.2 . . ?
H16A C16 H16B 108.5 . . ?
N3 C17 C18 126.8(3) . . ?
N3 C17 H17 116.6 . . ?
C18 C17 H17 116.6 . . ?
C27 C18 C17 120.9(2) . . ?
C27 C18 C19 119.8(2) . . ?
C17 C18 C19 119.3(2) . . ?
C20 C19 C24 116.4(3) . . ?
C20 C19 C18 124.7(3) . . ?
C24 C19 C18 118.9(2) . . ?
C21 C20 C19 122.4(3) . . ?
C21 C20 H20 118.8 . . ?
C19 C20 H20 118.8 . . ?
C20 C21 C22 120.5(3) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C23 C22 C21 118.9(3) . . ?
C23 C22 H22 120.6 . . ?
C21 C22 H22 120.6 . . ?
C22 C23 C24 121.8(3) . . ?
C22 C23 H23 119.1 . . ?
C24 C23 H23 119.1 . . ?
C25 C24 C23 120.9(3) . . ?
C25 C24 C19 119.1(3) . . ?
C23 C24 C19 119.9(3) . . ?
C26 C25 C24 122.1(3) . . ?
C26 C25 H25 118.9 . . ?
C24 C25 H25 118.9 . . ?
C25 C26 C27 121.0(3) . . ?
C25 C26 H26 119.5 . . ?
C27 C26 H26 119.5 . . ?
O2 C27 C18 124.3(3) . . ?
O2 C27 C26 116.7(2) . . ?
C18 C27 C26 119.0(2) . . ?
N4 C28 S1 178.6(3) . . ?
C11 N1 C12 117.1(3) . . ?
C11 N1 Fe01 121.6(2) . . ?
C12 N1 Fe01 121.12(18) . . ?
C14 N2 C15 110.8(2) . . ?
C14 N2 Fe01 118.7(2) . . ?
C15 N2 Fe01 107.34(17) . . ?
C14 N2 H1N2 106.4 . . ?
C15 N2 H1N2 106.4 . . ?
Fe01 N2 H1N2 106.4 . . ?
C17 N3 C16 119.8(3) . . ?
C17 N3 Fe01 126.6(2) . . ?
C16 N3 Fe01 113.56(19) . . ?
C28 N4 Fe01 163.4(2) . . ?
C1 O1 Fe01 123.06(18) . . ?
C27 O2 Fe01 132.62(17) . . ?
O2 Fe01 O1 92.24(9) . . ?
O2 Fe01 N1 107.19(9) . . ?
O1 Fe01 N1 84.30(9) . . ?
O2 Fe01 N3 86.49(8) . . ?
O1 Fe01 N3 92.07(10) . . ?
N1 Fe01 N3 165.94(10) . . ?
O2 Fe01 N4 90.24(10) . . ?
O1 Fe01 N4 174.67(10) . . ?
N1 Fe01 N4 90.46(10) . . ?
N3 Fe01 N4 92.79(10) . . ?
O2 Fe01 N2 165.97(8) . . ?
O1 Fe01 N2 90.58(10) . . ?
N1 Fe01 N2 86.76(10) . . ?
N3 Fe01 N2 79.68(9) . . ?
N4 Fe01 N2 88.14(10) . . ?
C2S C1S H3S1 109.5 . . ?
C2S C1S H1S1 109.5 . . ?
H3S1 C1S H1S1 109.5 . . ?
C2S C1S H2S1 109.5 . . ?
H3S1 C1S H2S1 109.5 . . ?
H1S1 C1S H2S1 109.5 . . ?
N1S C2S C1S 178.0(5) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.159
_refine_diff_density_min         -0.162
_refine_diff_density_rms         0.036

# Attachment '- 3b_Fe(napet)NCSe.CH3CN_100K_FIN.cif'

data_3b[Fe(napet)NCSe]CH3CN_100K
_database_code_depnum_ccdc_archive 'CCDC 823948'
#TrackingRef '- 3b_Fe(napet)NCSe.CH3CN_100K_FIN.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H25 Fe N4 O2 Se, C2 H3 N'
_chemical_formula_sum            'C30 H28 Fe N5 O2 Se'
_chemical_formula_weight         625.39

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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   Cc

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'

_cell_length_a                   11.538(5)
_cell_length_b                   16.723(5)
_cell_length_c                   14.080(5)
_cell_angle_alpha                90.000
_cell_angle_beta                 96.281(5)
_cell_angle_gamma                90.000
_cell_volume                     2700.4(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3937
_cell_measurement_theta_min      2.4816
_cell_measurement_theta_max      27.8013

_exptl_crystal_description       needle
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1276
_exptl_absorpt_coefficient_mu    1.944
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5750
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.5 (release 18-04-2008 CrysAlis171 .NET)
(compiled Apr 18 2008,18:17:43)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm
;
_exptl_special_details           
;
face-indexed (CrysAlis RED; Oxford Diffraction, 2006)
;

_diffrn_ambient_temperature      100(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  
'Goniometer KM4/Xcalibur detector: Sapphire2 (large Be window)'
_diffrn_measurement_method       
;
Rotation method data acquisition using omega and phi scans
;
_diffrn_detector_area_resol_mean 8.4012
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            5381
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_sigmaI/netI    0.0843
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.49
_diffrn_reflns_theta_max         24.99
_reflns_number_total             3353
_reflns_number_gt                2983
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.'
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    'MERCURY (Macrae et al., 2006)'
_computing_publication_material  ' enCIFer (Allen et al., 2004)'

_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^)+(0.0332P)^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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.001(14)
_refine_ls_number_reflns         3353
_refine_ls_number_parameters     352
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0567
_refine_ls_R_factor_gt           0.0475
_refine_ls_wR_factor_ref         0.0996
_refine_ls_wR_factor_gt          0.0924
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.000
_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
C1 C 0.2588(6) 0.1507(4) 0.2530(5) 0.0219(16) Uani 1 1 d . . .
C2 C 0.3542(6) 0.1967(4) 0.2248(6) 0.0269(18) Uani 1 1 d . . .
H2 H 0.4275 0.1919 0.2591 0.032 Uiso 1 1 calc R . .
C3 C 0.3395(6) 0.2470(4) 0.1490(5) 0.0287(18) Uani 1 1 d . . .
H3 H 0.4040 0.2747 0.1319 0.034 Uiso 1 1 calc R . .
C4 C 0.2292(6) 0.2595(4) 0.0943(5) 0.0253(17) Uani 1 1 d . . .
C5 C 0.2132(7) 0.3143(5) 0.0196(6) 0.039(2) Uani 1 1 d . . .
H5 H 0.2763 0.3438 0.0033 0.046 Uiso 1 1 calc R . .
C6 C 0.1068(7) 0.3251(4) -0.0297(6) 0.037(2) Uani 1 1 d . . .
H6 H 0.0973 0.3635 -0.0777 0.044 Uiso 1 1 calc R . .
C7 C 0.0106(7) 0.2792(5) -0.0098(6) 0.036(2) Uani 1 1 d . . .
H7 H -0.0615 0.2857 -0.0454 0.043 Uiso 1 1 calc R . .
C8 C 0.0248(7) 0.2244(4) 0.0634(6) 0.0283(19) Uani 1 1 d . . .
H8 H -0.0391 0.1943 0.0770 0.034 Uiso 1 1 calc R . .
C9 C 0.1327(6) 0.2124(4) 0.1183(6) 0.0234(17) Uani 1 1 d . . .
C10 C 0.1508(6) 0.1566(4) 0.1966(5) 0.0206(15) Uani 1 1 d . . .
C11 C 0.0662(6) 0.0967(4) 0.2054(5) 0.0193(16) Uani 1 1 d . . .
H11 H 0.0078 0.0908 0.1548 0.023 Uiso 1 1 calc R . .
C12 C -0.0055(5) -0.0238(4) 0.2633(5) 0.0244(17) Uani 1 1 d . . .
H12A H -0.0537 -0.0213 0.2024 0.029 Uiso 1 1 calc R . .
H12B H -0.0562 -0.0294 0.3134 0.029 Uiso 1 1 calc R . .
C13 C 0.0767(6) -0.0954(4) 0.2644(6) 0.0265(17) Uani 1 1 d . . .
H13A H 0.0312 -0.1428 0.2463 0.032 Uiso 1 1 calc R . .
H13B H 0.1303 -0.0870 0.2169 0.032 Uiso 1 1 calc R . .
C14 C 0.1459(6) -0.1099(4) 0.3597(5) 0.0293(19) Uani 1 1 d . . .
H14A H 0.0919 -0.1187 0.4068 0.035 Uiso 1 1 calc R . .
H14B H 0.1907 -0.1586 0.3555 0.035 Uiso 1 1 calc R . .
C15 C 0.2865(6) -0.0626(4) 0.4883(5) 0.0271(18) Uani 1 1 d . . .
H15A H 0.3397 -0.1072 0.4846 0.033 Uiso 1 1 calc R . .
H15B H 0.2306 -0.0766 0.5322 0.033 Uiso 1 1 calc R . .
C16 C 0.3529(5) 0.0117(4) 0.5221(6) 0.0307(19) Uani 1 1 d . . .
H16A H 0.3831 0.0065 0.5889 0.037 Uiso 1 1 calc R . .
H16B H 0.4178 0.0205 0.4850 0.037 Uiso 1 1 calc R . .
C17 C 0.2787(6) 0.1361(4) 0.5686(5) 0.0208(15) Uani 1 1 d . . .
H17 H 0.3353 0.1321 0.6207 0.025 Uiso 1 1 calc R . .
C18 C 0.2078(5) 0.2069(4) 0.5614(5) 0.0205(16) Uani 1 1 d . . .
C19 C 0.2233(6) 0.2660(4) 0.6362(5) 0.0242(17) Uani 1 1 d . . .
C20 C 0.3074(6) 0.2609(4) 0.7177(6) 0.0267(17) Uani 1 1 d . . .
H20 H 0.3552 0.2160 0.7251 0.032 Uiso 1 1 calc R . .
C21 C 0.3203(6) 0.3194(5) 0.7851(5) 0.0273(18) Uani 1 1 d . . .
H21 H 0.3771 0.3141 0.8369 0.033 Uiso 1 1 calc R . .
C22 C 0.2492(6) 0.3881(4) 0.7778(6) 0.0310(19) Uani 1 1 d . . .
H22 H 0.2579 0.4277 0.8243 0.037 Uiso 1 1 calc R . .
C23 C 0.1669(6) 0.3948(4) 0.7003(6) 0.032(2) Uani 1 1 d . . .
H23 H 0.1185 0.4394 0.6948 0.039 Uiso 1 1 calc R . .
C24 C 0.1544(6) 0.3360(4) 0.6294(6) 0.0255(17) Uani 1 1 d . . .
C25 C 0.0724(6) 0.3465(5) 0.5472(6) 0.0308(19) Uani 1 1 d . . .
H25 H 0.0278 0.3930 0.5415 0.037 Uiso 1 1 calc R . .
C26 C 0.0573(6) 0.2909(4) 0.4770(6) 0.0294(18) Uani 1 1 d . . .
H26 H 0.0014 0.2995 0.4252 0.035 Uiso 1 1 calc R . .
C27 C 0.1252(5) 0.2195(4) 0.4807(5) 0.0188(15) Uani 1 1 d . . .
C28 C -0.0517(6) 0.0054(5) 0.4890(5) 0.0254(17) Uani 1 1 d . . .
N1 N 0.0631(5) 0.0493(3) 0.2780(4) 0.0207(14) Uani 1 1 d . . .
N2 N 0.2265(5) -0.0449(3) 0.3939(4) 0.0210(14) Uani 1 1 d . . .
H1N2 H 0.2826 -0.0436 0.3533 0.025 Uiso 1 1 calc R . .
N3 N 0.2701(4) 0.0781(3) 0.5091(4) 0.0209(14) Uani 1 1 d . . .
N4 N 0.0362(5) 0.0286(3) 0.4704(4) 0.0248(14) Uani 1 1 d . . .
O1 O 0.2804(4) 0.1030(3) 0.3269(4) 0.0223(11) Uani 1 1 d . . .
O2 O 0.1050(4) 0.1718(3) 0.4083(3) 0.0234(11) Uani 1 1 d . . .
Fe1 Fe 0.16229(7) 0.06720(6) 0.39671(7) 0.0211(2) Uani 1 1 d . . .
Se1 Se -0.18519(6) -0.03369(5) 0.51716(6) 0.0342(2) Uani 1 1 d . . .
N1S N 0.4527(6) 0.9318(4) 0.2862(5) 0.0395(17) Uani 1 1 d . . .
C2S C 0.5472(8) 0.9115(5) 0.2839(6) 0.0310(19) Uani 1 1 d . . .
C1S C 0.6653(7) 0.8831(5) 0.2793(6) 0.042(2) Uani 1 1 d . . .
H1S1 H 0.6739 0.8310 0.3078 0.051 Uiso 1 1 calc R . .
H2S1 H 0.7194 0.9194 0.3133 0.051 Uiso 1 1 calc R . .
H3S1 H 0.6807 0.8801 0.2138 0.051 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
C1 0.030(4) 0.017(4) 0.021(4) -0.006(3) 0.013(3) 0.000(3)
C2 0.028(4) 0.020(4) 0.034(5) -0.007(4) 0.006(4) -0.001(3)
C3 0.038(5) 0.029(4) 0.021(4) -0.007(4) 0.012(4) -0.010(4)
C4 0.047(5) 0.020(4) 0.011(4) -0.009(3) 0.011(4) -0.010(4)
C5 0.048(5) 0.035(5) 0.037(5) 0.007(4) 0.021(4) 0.002(4)
C6 0.060(5) 0.021(4) 0.033(5) 0.008(4) 0.019(4) 0.013(4)
C7 0.050(5) 0.037(5) 0.024(5) 0.002(4) 0.013(4) 0.004(4)
C8 0.037(4) 0.031(5) 0.020(4) -0.006(4) 0.017(4) -0.006(4)
C9 0.029(4) 0.021(4) 0.023(4) 0.001(3) 0.011(3) 0.000(3)
C10 0.031(4) 0.020(4) 0.012(4) -0.005(3) 0.005(3) 0.000(3)
C11 0.028(4) 0.019(4) 0.010(4) -0.002(3) -0.004(3) 0.001(3)
C12 0.019(4) 0.027(4) 0.027(4) 0.002(3) 0.001(3) -0.016(3)
C13 0.031(4) 0.024(4) 0.025(4) -0.006(4) 0.001(3) -0.004(3)
C14 0.020(4) 0.036(5) 0.034(5) -0.002(4) 0.011(3) -0.001(3)
C15 0.029(4) 0.024(4) 0.029(5) -0.003(3) 0.005(3) 0.006(3)
C16 0.031(5) 0.028(4) 0.031(5) 0.006(4) -0.004(4) 0.003(3)
C17 0.028(4) 0.023(4) 0.011(4) 0.001(3) 0.002(3) -0.004(3)
C18 0.018(4) 0.026(4) 0.019(4) 0.002(3) 0.008(3) 0.000(3)
C19 0.024(4) 0.029(4) 0.021(4) 0.008(3) 0.009(3) 0.002(3)
C20 0.032(4) 0.023(4) 0.026(4) -0.001(4) 0.008(3) 0.002(4)
C21 0.035(4) 0.035(5) 0.012(4) 0.000(4) 0.000(3) -0.011(4)
C22 0.033(4) 0.029(4) 0.034(5) -0.010(4) 0.013(4) -0.004(4)
C23 0.034(4) 0.027(4) 0.039(5) -0.002(4) 0.020(4) 0.001(4)
C24 0.026(4) 0.028(4) 0.025(4) -0.001(4) 0.011(3) 0.001(3)
C25 0.024(4) 0.030(4) 0.039(5) -0.002(4) 0.006(4) 0.002(4)
C26 0.024(4) 0.031(4) 0.032(5) 0.001(4) 0.001(4) -0.002(3)
C27 0.018(4) 0.022(4) 0.017(4) -0.002(3) 0.004(3) -0.002(3)
C28 0.034(5) 0.026(4) 0.013(4) -0.001(3) -0.010(3) 0.011(4)
N1 0.025(3) 0.022(3) 0.018(3) -0.002(3) 0.014(3) 0.000(3)
N2 0.023(3) 0.017(3) 0.025(4) 0.005(3) 0.007(3) 0.003(3)
N3 0.024(3) 0.022(3) 0.018(3) 0.009(3) 0.007(3) 0.004(3)
N4 0.038(4) 0.019(3) 0.013(3) -0.002(3) -0.017(3) -0.002(3)
O1 0.026(3) 0.019(3) 0.022(3) -0.003(2) 0.001(2) 0.000(2)
O2 0.027(3) 0.027(3) 0.015(3) 0.003(2) 0.001(2) 0.003(2)
Fe1 0.0263(5) 0.0203(5) 0.0171(6) -0.0009(5) 0.0048(4) -0.0018(5)
Se1 0.0343(4) 0.0398(5) 0.0290(5) 0.0037(4) 0.0056(3) -0.0027(4)
N1S 0.053(5) 0.034(4) 0.031(4) 0.001(3) 0.002(4) -0.002(4)
C2S 0.050(5) 0.025(4) 0.018(5) -0.007(4) 0.004(4) 0.003(4)
C1S 0.047(5) 0.051(6) 0.030(5) -0.016(4) 0.004(4) -0.002(4)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.313(8) . ?
C1 C10 1.406(10) . ?
C1 C2 1.435(9) . ?
C2 C3 1.355(10) . ?
C2 H2 0.9300 . ?
C3 C4 1.429(10) . ?
C3 H3 0.9300 . ?
C4 C5 1.393(10) . ?
C4 C9 1.433(9) . ?
C5 C6 1.355(11) . ?
C5 H5 0.9300 . ?
C6 C7 1.403(10) . ?
C6 H6 0.9300 . ?
C7 C8 1.374(11) . ?
C7 H7 0.9300 . ?
C8 C9 1.407(10) . ?
C8 H8 0.9300 . ?
C9 C10 1.443(10) . ?
C10 C11 1.413(9) . ?
C11 N1 1.297(8) . ?
C11 H11 0.9300 . ?
C12 N1 1.458(8) . ?
C12 C13 1.526(9) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.503(10) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 N2 1.477(8) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 N2 1.459(9) . ?
C15 C16 1.509(9) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 N3 1.463(8) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 N3 1.278(8) . ?
C17 C18 1.437(9) . ?
C17 H17 0.9300 . ?
C18 C27 1.416(9) . ?
C18 C19 1.441(10) . ?
C19 C24 1.412(9) . ?
C19 C20 1.422(10) . ?
C20 C21 1.360(10) . ?
C20 H20 0.9300 . ?
C21 C22 1.408(10) . ?
C21 H21 0.9300 . ?
C22 C23 1.371(10) . ?
C22 H22 0.9300 . ?
C23 C24 1.397(10) . ?
C23 H23 0.9300 . ?
C24 C25 1.423(10) . ?
C25 C26 1.354(11) . ?
C25 H25 0.9300 . ?
C26 C27 1.427(10) . ?
C26 H26 0.9300 . ?
C27 O2 1.295(8) . ?
C28 N4 1.143(8) . ?
C28 Se1 1.758(8) . ?
N1 Fe1 1.943(6) . ?
N2 Fe1 2.018(5) . ?
N2 H1N2 0.9100 . ?
N3 Fe1 1.912(6) . ?
N4 Fe1 1.985(7) . ?
O1 Fe1 1.864(5) . ?
O2 Fe1 1.883(5) . ?
N1S C2S 1.146(9) . ?
C2S C1S 1.451(11) . ?
C1S H1S1 0.9600 . ?
C1S H2S1 0.9600 . ?
C1S H3S1 0.9600 . ?

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 C1 C10 124.7(6) . . ?
O1 C1 C2 117.4(6) . . ?
C10 C1 C2 117.8(7) . . ?
C3 C2 C1 121.1(7) . . ?
C3 C2 H2 119.4 . . ?
C1 C2 H2 119.4 . . ?
C2 C3 C4 122.8(7) . . ?
C2 C3 H3 118.6 . . ?
C4 C3 H3 118.6 . . ?
C5 C4 C3 122.7(7) . . ?
C5 C4 C9 119.8(7) . . ?
C3 C4 C9 117.5(7) . . ?
C6 C5 C4 120.9(7) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C5 C6 C7 121.1(8) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 H6 119.4 . . ?
C8 C7 C6 118.9(8) . . ?
C8 C7 H7 120.6 . . ?
C6 C7 H7 120.6 . . ?
C7 C8 C9 122.2(7) . . ?
C7 C8 H8 118.9 . . ?
C9 C8 H8 118.9 . . ?
C8 C9 C4 117.1(7) . . ?
C8 C9 C10 123.9(6) . . ?
C4 C9 C10 119.0(7) . . ?
C1 C10 C11 118.6(6) . . ?
C1 C10 C9 121.5(6) . . ?
C11 C10 C9 118.8(7) . . ?
N1 C11 C10 125.5(7) . . ?
N1 C11 H11 117.2 . . ?
C10 C11 H11 117.2 . . ?
N1 C12 C13 109.2(5) . . ?
N1 C12 H12A 109.8 . . ?
C13 C12 H12A 109.8 . . ?
N1 C12 H12B 109.8 . . ?
C13 C12 H12B 109.8 . . ?
H12A C12 H12B 108.3 . . ?
C14 C13 C12 113.9(6) . . ?
C14 C13 H13A 108.8 . . ?
C12 C13 H13A 108.8 . . ?
C14 C13 H13B 108.8 . . ?
C12 C13 H13B 108.8 . . ?
H13A C13 H13B 107.7 . . ?
N2 C14 C13 115.2(6) . . ?
N2 C14 H14A 108.5 . . ?
C13 C14 H14A 108.5 . . ?
N2 C14 H14B 108.5 . . ?
C13 C14 H14B 108.5 . . ?
H14A C14 H14B 107.5 . . ?
N2 C15 C16 107.1(6) . . ?
N2 C15 H15A 110.3 . . ?
C16 C15 H15A 110.3 . . ?
N2 C15 H15B 110.3 . . ?
C16 C15 H15B 110.3 . . ?
H15A C15 H15B 108.5 . . ?
N3 C16 C15 106.5(5) . . ?
N3 C16 H16A 110.4 . . ?
C15 C16 H16A 110.4 . . ?
N3 C16 H16B 110.4 . . ?
C15 C16 H16B 110.4 . . ?
H16A C16 H16B 108.6 . . ?
N3 C17 C18 125.2(7) . . ?
N3 C17 H17 117.4 . . ?
C18 C17 H17 117.4 . . ?
C27 C18 C17 120.4(6) . . ?
C27 C18 C19 120.2(6) . . ?
C17 C18 C19 119.3(6) . . ?
C24 C19 C20 115.8(7) . . ?
C24 C19 C18 119.6(7) . . ?
C20 C19 C18 124.5(6) . . ?
C21 C20 C19 122.1(7) . . ?
C21 C20 H20 119.0 . . ?
C19 C20 H20 119.0 . . ?
C20 C21 C22 121.2(7) . . ?
C20 C21 H21 119.4 . . ?
C22 C21 H21 119.4 . . ?
C23 C22 C21 118.2(7) . . ?
C23 C22 H22 120.9 . . ?
C21 C22 H22 120.9 . . ?
C22 C23 C24 121.3(7) . . ?
C22 C23 H23 119.3 . . ?
C24 C23 H23 119.3 . . ?
C23 C24 C19 121.4(7) . . ?
C23 C24 C25 120.1(7) . . ?
C19 C24 C25 118.5(7) . . ?
C26 C25 C24 122.0(7) . . ?
C26 C25 H25 119.0 . . ?
C24 C25 H25 119.0 . . ?
C25 C26 C27 121.4(8) . . ?
C25 C26 H26 119.3 . . ?
C27 C26 H26 119.3 . . ?
O2 C27 C18 126.0(6) . . ?
O2 C27 C26 115.8(6) . . ?
C18 C27 C26 118.2(7) . . ?
N4 C28 Se1 178.0(7) . . ?
C11 N1 C12 117.5(6) . . ?
C11 N1 Fe1 121.3(5) . . ?
C12 N1 Fe1 120.7(5) . . ?
C15 N2 C14 111.5(5) . . ?
C15 N2 Fe1 108.0(4) . . ?
C14 N2 Fe1 118.1(4) . . ?
C15 N2 H1N2 106.1 . . ?
C14 N2 H1N2 106.1 . . ?
Fe1 N2 H1N2 106.1 . . ?
C17 N3 C16 119.4(6) . . ?
C17 N3 Fe1 127.7(5) . . ?
C16 N3 Fe1 112.8(5) . . ?
C28 N4 Fe1 161.7(6) . . ?
C1 O1 Fe1 121.7(4) . . ?
C27 O2 Fe1 127.2(4) . . ?
O1 Fe1 O2 91.80(19) . . ?
O1 Fe1 N3 87.6(2) . . ?
O2 Fe1 N3 92.4(2) . . ?
O1 Fe1 N1 89.5(2) . . ?
O2 Fe1 N1 92.2(2) . . ?
N3 Fe1 N1 174.6(2) . . ?
O1 Fe1 N4 179.7(2) . . ?
O2 Fe1 N4 88.4(2) . . ?
N3 Fe1 N4 92.6(2) . . ?
N1 Fe1 N4 90.2(2) . . ?
O1 Fe1 N2 89.8(2) . . ?
O2 Fe1 N2 176.1(2) . . ?
N3 Fe1 N2 84.1(2) . . ?
N1 Fe1 N2 91.3(2) . . ?
N4 Fe1 N2 90.0(2) . . ?
N1S C2S C1S 177.9(8) . . ?
C2S C1S H1S1 109.5 . . ?
C2S C1S H2S1 109.5 . . ?
H1S1 C1S H2S1 109.5 . . ?
C2S C1S H3S1 109.5 . . ?
H1S1 C1S H3S1 109.5 . . ?
H2S1 C1S H3S1 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        24.99
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.923
_refine_diff_density_min         -0.561
_refine_diff_density_rms         0.089

# Attachment '- 3b_FenapetNCSe.CH3CN_300K_FIN.cif'

data_[FenapetNCSe]CH3CN_298K
_database_code_depnum_ccdc_archive 'CCDC 823949'
#TrackingRef '- 3b_FenapetNCSe.CH3CN_300K_FIN.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H25 Fe N4 O2 Se, C2 H3 N'
_chemical_formula_sum            'C30 H28 Fe N5 O2 Se'
_chemical_formula_weight         625.39

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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   Cc

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'

_cell_length_a                   11.2580(4)
_cell_length_b                   17.1503(8)
_cell_length_c                   14.6300(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.975(4)
_cell_angle_gamma                90.00
_cell_volume                     2809.4(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    3977
_cell_measurement_theta_min      2.69
_cell_measurement_theta_max      27.72

_exptl_crystal_description       needle
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1276
_exptl_absorpt_coefficient_mu    1.869
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5862
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.5 (release 18-04-2008 CrysAlis171 .NET)
(compiled Apr 18 2008,18:17:43)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm
;
_exptl_special_details           
;
face-indexed (CrysAlis RED; Oxford Diffraction, 2006)
;
_diffrn_ambient_temperature      298(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  
'Goniometer KM4/Xcalibur detector: Sapphire2 (large Be window)'
_diffrn_measurement_method       
;
Rotation method data acquisition using omega and phi scans
;
_diffrn_detector_area_resol_mean 8.4012
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            5814
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_av_sigmaI/netI    0.0520
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.69
_diffrn_reflns_theta_max         25.00
_reflns_number_total             3461
_reflns_number_gt                2622
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.'
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    'MERCURY (Macrae et al., 2006)'
_computing_publication_material  ' enCIFer (Allen et al., 2004)'

_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
[0.00000+1.00000exp(3.00(sin\q/\l)^2^)]/
[\s^2^(Fo^2^)+0.0400+0.0000*P+(0.0340P)^2^+0.0000sin\q/\l]
where P = 0.10000Fo^2^ + 0.90000Fc^2^
;
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.024(11)
_refine_ls_number_reflns         3461
_refine_ls_number_parameters     352
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0323
_refine_ls_wR_factor_ref         0.0728
_refine_ls_wR_factor_gt          0.0673
_refine_ls_goodness_of_fit_ref   1.160
_refine_ls_restrained_S_all      1.160
_refine_ls_shift/su_max          0.000
_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
C1 C 0.6770(4) 0.1587(3) 0.2928(3) 0.0432(12) Uani 1 1 d . . .
C2 C 0.7675(5) 0.2087(3) 0.2654(4) 0.0587(14) Uani 1 1 d . . .
H2 H 0.8421 0.2097 0.2994 0.070 Uiso 1 1 calc R . .
C3 C 0.7465(5) 0.2551(3) 0.1905(4) 0.0612(15) Uani 1 1 d . . .
H3 H 0.8077 0.2869 0.1741 0.073 Uiso 1 1 calc R . .
C4 C 0.6350(5) 0.2570(3) 0.1364(4) 0.0555(14) Uani 1 1 d . . .
C5 C 0.6121(7) 0.3080(3) 0.0608(4) 0.0755(18) Uani 1 1 d . . .
H5 H 0.6713 0.3420 0.0455 0.091 Uiso 1 1 calc R . .
C6 C 0.5036(7) 0.3074(4) 0.0103(5) 0.0799(19) Uani 1 1 d . . .
H6 H 0.4895 0.3405 -0.0400 0.096 Uiso 1 1 calc R . .
C7 C 0.4153(6) 0.2586(4) 0.0326(4) 0.0676(16) Uani 1 1 d . . .
H7 H 0.3413 0.2594 -0.0022 0.081 Uiso 1 1 calc R . .
C8 C 0.4342(5) 0.2090(3) 0.1050(4) 0.0552(14) Uani 1 1 d . . .
H8 H 0.3726 0.1763 0.1188 0.066 Uiso 1 1 calc R . .
C9 C 0.5448(4) 0.2058(3) 0.1596(3) 0.0454(12) Uani 1 1 d . . .
C10 C 0.5682(4) 0.1549(3) 0.2385(3) 0.0397(11) Uani 1 1 d . . .
C11 C 0.4887(4) 0.0913(3) 0.2487(3) 0.0434(11) Uani 1 1 d . . .
H11 H 0.4342 0.0789 0.1987 0.052 Uiso 1 1 calc R . .
C12 C 0.4233(5) -0.0244(3) 0.3136(4) 0.0513(13) Uani 1 1 d . . .
H12A H 0.3769 -0.0272 0.2540 0.062 Uiso 1 1 calc R . .
H12B H 0.3685 -0.0278 0.3605 0.062 Uiso 1 1 calc R . .
C13 C 0.5099(6) -0.0918(3) 0.3241(4) 0.0652(15) Uani 1 1 d . . .
H13A H 0.5695 -0.0845 0.2815 0.078 Uiso 1 1 calc R . .
H13B H 0.4668 -0.1394 0.3067 0.078 Uiso 1 1 calc R . .
C14 C 0.5733(6) -0.1021(3) 0.4199(4) 0.0631(17) Uani 1 1 d . . .
H14A H 0.5140 -0.1069 0.4632 0.076 Uiso 1 1 calc R . .
H14B H 0.6188 -0.1502 0.4220 0.076 Uiso 1 1 calc R . .
C15 C 0.7141(6) -0.0504(3) 0.5418(4) 0.0612(15) Uani 1 1 d . . .
H15A H 0.7676 -0.0947 0.5412 0.073 Uiso 1 1 calc R . .
H15B H 0.6549 -0.0618 0.5836 0.073 Uiso 1 1 calc R . .
C16 C 0.7835(5) 0.0213(3) 0.5733(4) 0.0632(15) Uani 1 1 d . . .
H16A H 0.8146 0.0161 0.6374 0.076 Uiso 1 1 calc R . .
H16B H 0.8501 0.0287 0.5372 0.076 Uiso 1 1 calc R . .
C17 C 0.7083(4) 0.1409(3) 0.6226(3) 0.0450(12) Uani 1 1 d . . .
H17 H 0.7647 0.1342 0.6732 0.054 Uiso 1 1 calc R . .
C18 C 0.6364(4) 0.2111(3) 0.6216(3) 0.0367(10) Uani 1 1 d . . .
C19 C 0.6533(4) 0.2640(3) 0.6977(3) 0.0407(11) Uani 1 1 d . . .
C20 C 0.7370(5) 0.2547(3) 0.7742(4) 0.0539(14) Uani 1 1 d . . .
H20 H 0.7841 0.2100 0.7790 0.065 Uiso 1 1 calc R . .
C21 C 0.7515(5) 0.3094(4) 0.8421(4) 0.0615(15) Uani 1 1 d . . .
H21 H 0.8099 0.3020 0.8911 0.074 Uiso 1 1 calc R . .
C22 C 0.6812(6) 0.3759(4) 0.8397(4) 0.0614(15) Uani 1 1 d . . .
H22 H 0.6912 0.4125 0.8867 0.074 Uiso 1 1 calc R . .
C23 C 0.5993(5) 0.3858(3) 0.7685(4) 0.0605(14) Uani 1 1 d . . .
H23 H 0.5509 0.4298 0.7670 0.073 Uiso 1 1 calc R . .
C24 C 0.5828(4) 0.3324(3) 0.6954(3) 0.0430(12) Uani 1 1 d . . .
C25 C 0.5000(5) 0.3467(3) 0.6192(4) 0.0578(14) Uani 1 1 d . . .
H25 H 0.4533 0.3915 0.6179 0.069 Uiso 1 1 calc R . .
C26 C 0.4864(4) 0.2969(3) 0.5473(4) 0.0520(14) Uani 1 1 d . . .
H26 H 0.4307 0.3083 0.4977 0.062 Uiso 1 1 calc R . .
C27 C 0.5545(4) 0.2280(3) 0.5456(3) 0.0404(11) Uani 1 1 d . . .
C28 C 0.3576(5) 0.0178(3) 0.5371(3) 0.0503(12) Uani 1 1 d . . .
N1 N 0.4868(3) 0.0499(2) 0.3221(3) 0.0410(9) Uani 1 1 d . . .
N2 N 0.6553(4) -0.0365(2) 0.4493(3) 0.0491(10) Uani 1 1 d . . .
H1N2 H 0.7139 -0.0371 0.4109 0.059 Uiso 1 1 calc R . .
N3 N 0.7026(3) 0.0872(2) 0.5616(3) 0.0428(10) Uani 1 1 d . . .
N4 N 0.4435(4) 0.0404(3) 0.5185(3) 0.0561(11) Uani 1 1 d . . .
O1 O 0.7023(3) 0.1157(2) 0.3655(2) 0.0502(9) Uani 1 1 d . . .
O2 O 0.5397(3) 0.18599(18) 0.4706(2) 0.0498(8) Uani 1 1 d . . .
Fe1 Fe 0.58279(5) 0.08142(4) 0.44423(4) 0.04085(17) Uani 1 1 d . . .
Se1 Se 0.22147(5) -0.02309(4) 0.56771(5) 0.0805(2) Uani 1 1 d . . .
C1S C 0.5937(6) 0.3795(5) 0.3348(7) 0.118(3) Uani 1 1 d . . .
H2S1 H 0.6524 0.4187 0.3525 0.142 Uiso 1 1 calc R . .
H1S1 H 0.6013 0.3630 0.2730 0.142 Uiso 1 1 calc R . .
H3S1 H 0.6057 0.3356 0.3755 0.142 Uiso 1 1 calc R . .
C2S C 0.4748(7) 0.4114(4) 0.3400(5) 0.0759(18) Uani 1 1 d . . .
N1S N 0.3836(6) 0.4351(4) 0.3446(5) 0.0997(19) Uani 1 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
C1 0.052(3) 0.036(3) 0.045(3) -0.006(2) 0.017(2) -0.001(2)
C2 0.051(3) 0.068(4) 0.059(4) -0.006(3) 0.015(3) -0.010(3)
C3 0.072(4) 0.054(3) 0.063(4) -0.002(3) 0.032(3) -0.021(3)
C4 0.073(4) 0.047(3) 0.050(3) 0.000(3) 0.024(3) 0.001(3)
C5 0.108(5) 0.054(4) 0.069(4) 0.010(3) 0.031(4) -0.011(4)
C6 0.115(6) 0.073(5) 0.055(4) 0.021(3) 0.023(4) 0.013(4)
C7 0.078(4) 0.074(4) 0.052(4) 0.010(3) 0.014(3) 0.020(3)
C8 0.061(3) 0.061(4) 0.046(3) 0.000(3) 0.016(3) 0.002(3)
C9 0.056(3) 0.041(3) 0.041(3) -0.006(2) 0.017(2) 0.002(2)
C10 0.044(3) 0.040(3) 0.036(3) -0.003(2) 0.008(2) -0.001(2)
C11 0.048(3) 0.048(3) 0.034(3) -0.005(2) 0.003(2) -0.001(2)
C12 0.062(3) 0.049(3) 0.041(3) -0.001(2) -0.002(2) -0.018(3)
C13 0.087(4) 0.046(3) 0.063(4) -0.012(3) 0.008(3) -0.016(3)
C14 0.078(4) 0.037(3) 0.073(5) -0.002(2) 0.005(4) -0.007(3)
C15 0.074(4) 0.044(3) 0.063(4) 0.006(3) -0.007(3) 0.020(3)
C16 0.059(3) 0.054(4) 0.072(4) -0.005(3) -0.017(3) 0.014(3)
C17 0.039(3) 0.054(3) 0.040(3) 0.011(2) -0.005(2) 0.005(2)
C18 0.035(2) 0.038(3) 0.037(3) 0.005(2) 0.002(2) -0.002(2)
C19 0.044(3) 0.043(3) 0.037(3) -0.004(2) 0.010(2) -0.005(2)
C20 0.058(3) 0.057(4) 0.044(3) 0.003(3) -0.005(3) -0.001(3)
C21 0.071(4) 0.074(4) 0.038(3) -0.007(3) -0.005(3) -0.010(3)
C22 0.081(4) 0.060(4) 0.044(3) -0.013(3) 0.009(3) -0.015(3)
C23 0.067(4) 0.049(3) 0.067(4) -0.007(3) 0.010(3) 0.002(3)
C24 0.043(3) 0.042(3) 0.043(3) -0.007(2) 0.000(2) -0.008(2)
C25 0.056(3) 0.046(3) 0.068(4) -0.017(3) -0.010(3) 0.011(3)
C26 0.048(3) 0.046(3) 0.059(3) 0.000(3) -0.008(3) 0.006(2)
C27 0.043(3) 0.042(3) 0.037(3) 0.002(2) 0.006(2) 0.001(2)
C28 0.062(3) 0.055(3) 0.034(3) 0.010(2) 0.004(3) 0.013(3)
N1 0.046(2) 0.040(2) 0.037(2) -0.0045(19) 0.0033(18) -0.0062(19)
N2 0.055(2) 0.041(2) 0.051(3) 0.004(2) 0.008(2) 0.001(2)
N3 0.048(2) 0.034(2) 0.045(2) -0.003(2) -0.0028(19) 0.013(2)
N4 0.051(2) 0.068(3) 0.048(3) 0.006(2) 0.002(2) -0.003(2)
O1 0.0439(19) 0.055(2) 0.051(2) 0.0003(18) 0.0041(16) -0.0049(16)
O2 0.055(2) 0.050(2) 0.0408(19) -0.0044(16) -0.0106(15) 0.0122(16)
Fe1 0.0429(4) 0.0428(4) 0.0364(3) -0.0012(3) 0.0021(3) 0.0009(4)
Se1 0.0566(3) 0.0959(5) 0.0898(5) 0.0285(4) 0.0110(3) -0.0043(4)
C1S 0.091(6) 0.129(7) 0.139(8) -0.038(6) 0.030(5) 0.008(5)
C2S 0.083(5) 0.057(4) 0.089(5) -0.020(3) 0.014(4) -0.006(4)
N1S 0.082(4) 0.092(5) 0.128(5) 0.003(4) 0.025(4) 0.010(4)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.302(6) . ?
C1 C10 1.390(6) . ?
C1 C2 1.421(7) . ?
C2 C3 1.355(8) . ?
C2 H2 0.9300 . ?
C3 C4 1.413(8) . ?
C3 H3 0.9300 . ?
C4 C9 1.410(7) . ?
C4 C5 1.413(8) . ?
C5 C6 1.360(9) . ?
C5 H5 0.9300 . ?
C6 C7 1.365(9) . ?
C6 H6 0.9300 . ?
C7 C8 1.358(8) . ?
C7 H7 0.9300 . ?
C8 C9 1.409(7) . ?
C8 H8 0.9300 . ?
C9 C10 1.450(7) . ?
C10 C11 1.428(6) . ?
C11 N1 1.290(6) . ?
C11 H11 0.9300 . ?
C12 N1 1.460(6) . ?
C12 C13 1.510(8) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.517(8) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 N2 1.489(6) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 N2 1.463(6) . ?
C15 C16 1.503(7) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 N3 1.450(6) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 N3 1.281(6) . ?
C17 C18 1.450(6) . ?
C17 H17 0.9300 . ?
C18 C27 1.399(6) . ?
C18 C19 1.433(6) . ?
C19 C20 1.394(7) . ?
C19 C24 1.415(6) . ?
C20 C21 1.364(7) . ?
C20 H20 0.9300 . ?
C21 C22 1.386(8) . ?
C21 H21 0.9300 . ?
C22 C23 1.328(8) . ?
C22 H22 0.9300 . ?
C23 C24 1.406(7) . ?
C23 H23 0.9300 . ?
C24 C25 1.399(7) . ?
C25 C26 1.350(7) . ?
C25 H25 0.9300 . ?
C26 C27 1.409(7) . ?
C26 H26 0.9300 . ?
C27 O2 1.309(5) . ?
C28 N4 1.103(6) . ?
C28 Se1 1.784(6) . ?
N1 Fe1 2.061(4) . ?
N2 Fe1 2.179(4) . ?
N2 H1N2 0.9100 . ?
N3 Fe1 2.072(4) . ?
N4 Fe1 2.118(5) . ?
O1 Fe1 1.950(4) . ?
O2 Fe1 1.908(3) . ?
C1S C2S 1.456(10) . ?
C1S H2S1 0.9600 . ?
C1S H1S1 0.9600 . ?
C1S H3S1 0.9600 . ?
C2S N1S 1.112(8) . ?

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 C1 C10 123.0(4) . . ?
O1 C1 C2 118.1(5) . . ?
C10 C1 C2 118.8(5) . . ?
C3 C2 C1 120.9(5) . . ?
C3 C2 H2 119.6 . . ?
C1 C2 H2 119.6 . . ?
C2 C3 C4 122.5(5) . . ?
C2 C3 H3 118.8 . . ?
C4 C3 H3 118.8 . . ?
C9 C4 C3 118.1(5) . . ?
C9 C4 C5 119.8(6) . . ?
C3 C4 C5 122.1(6) . . ?
C6 C5 C4 120.0(6) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C6 C7 120.7(6) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 H6 119.6 . . ?
C8 C7 C6 120.8(6) . . ?
C8 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
C7 C8 C9 121.6(6) . . ?
C7 C8 H8 119.2 . . ?
C9 C8 H8 119.2 . . ?
C8 C9 C4 117.1(5) . . ?
C8 C9 C10 123.5(5) . . ?
C4 C9 C10 119.4(5) . . ?
C1 C10 C11 120.1(4) . . ?
C1 C10 C9 120.2(4) . . ?
C11 C10 C9 118.6(4) . . ?
N1 C11 C10 124.9(4) . . ?
N1 C11 H11 117.5 . . ?
C10 C11 H11 117.5 . . ?
N1 C12 C13 110.7(4) . . ?
N1 C12 H12A 109.5 . . ?
C13 C12 H12A 109.5 . . ?
N1 C12 H12B 109.5 . . ?
C13 C12 H12B 109.5 . . ?
H12A C12 H12B 108.1 . . ?
C12 C13 C14 114.8(5) . . ?
C12 C13 H13A 108.6 . . ?
C14 C13 H13A 108.6 . . ?
C12 C13 H13B 108.6 . . ?
C14 C13 H13B 108.6 . . ?
H13A C13 H13B 107.5 . . ?
N2 C14 C13 113.4(4) . . ?
N2 C14 H14A 108.9 . . ?
C13 C14 H14A 108.9 . . ?
N2 C14 H14B 108.9 . . ?
C13 C14 H14B 108.9 . . ?
H14A C14 H14B 107.7 . . ?
N2 C15 C16 108.8(4) . . ?
N2 C15 H15A 109.9 . . ?
C16 C15 H15A 109.9 . . ?
N2 C15 H15B 109.9 . . ?
C16 C15 H15B 109.9 . . ?
H15A C15 H15B 108.3 . . ?
N3 C16 C15 107.6(4) . . ?
N3 C16 H16A 110.2 . . ?
C15 C16 H16A 110.2 . . ?
N3 C16 H16B 110.2 . . ?
C15 C16 H16B 110.2 . . ?
H16A C16 H16B 108.5 . . ?
N3 C17 C18 127.1(4) . . ?
N3 C17 H17 116.5 . . ?
C18 C17 H17 116.5 . . ?
C27 C18 C19 120.6(4) . . ?
C27 C18 C17 120.1(4) . . ?
C19 C18 C17 119.2(4) . . ?
C20 C19 C24 116.4(4) . . ?
C20 C19 C18 125.1(5) . . ?
C24 C19 C18 118.5(4) . . ?
C21 C20 C19 121.7(5) . . ?
C21 C20 H20 119.2 . . ?
C19 C20 H20 119.2 . . ?
C20 C21 C22 121.5(5) . . ?
C20 C21 H21 119.3 . . ?
C22 C21 H21 119.3 . . ?
C23 C22 C21 118.3(5) . . ?
C23 C22 H22 120.9 . . ?
C21 C22 H22 120.9 . . ?
C22 C23 C24 122.6(5) . . ?
C22 C23 H23 118.7 . . ?
C24 C23 H23 118.7 . . ?
C25 C24 C23 121.1(5) . . ?
C25 C24 C19 119.3(4) . . ?
C23 C24 C19 119.6(4) . . ?
C26 C25 C24 121.5(5) . . ?
C26 C25 H25 119.3 . . ?
C24 C25 H25 119.3 . . ?
C25 C26 C27 121.7(5) . . ?
C25 C26 H26 119.1 . . ?
C27 C26 H26 119.1 . . ?
O2 C27 C18 124.6(4) . . ?
O2 C27 C26 117.1(4) . . ?
C18 C27 C26 118.3(4) . . ?
N4 C28 Se1 177.4(5) . . ?
C11 N1 C12 117.4(4) . . ?
C11 N1 Fe1 121.6(3) . . ?
C12 N1 Fe1 120.7(3) . . ?
C15 N2 C14 110.6(4) . . ?
C15 N2 Fe1 108.3(3) . . ?
C14 N2 Fe1 118.2(3) . . ?
C15 N2 H1N2 106.4 . . ?
C14 N2 H1N2 106.4 . . ?
Fe1 N2 H1N2 106.4 . . ?
C17 N3 C16 119.5(4) . . ?
C17 N3 Fe1 126.4(3) . . ?
C16 N3 Fe1 114.1(3) . . ?
C28 N4 Fe1 163.6(4) . . ?
C1 O1 Fe1 123.2(3) . . ?
C27 O2 Fe1 132.4(3) . . ?
O2 Fe1 O1 92.40(15) . . ?
O2 Fe1 N1 107.50(14) . . ?
O1 Fe1 N1 84.20(15) . . ?
O2 Fe1 N3 86.82(13) . . ?
O1 Fe1 N3 92.57(15) . . ?
N1 Fe1 N3 165.40(16) . . ?
O2 Fe1 N4 89.50(16) . . ?
O1 Fe1 N4 174.65(16) . . ?
N1 Fe1 N4 90.47(16) . . ?
N3 Fe1 N4 92.53(17) . . ?
O2 Fe1 N2 165.39(14) . . ?
O1 Fe1 N2 91.18(15) . . ?
N1 Fe1 N2 86.95(15) . . ?
N3 Fe1 N2 78.86(15) . . ?
N4 Fe1 N2 88.21(17) . . ?
C2S C1S H2S1 109.5 . . ?
C2S C1S H1S1 109.5 . . ?
H2S1 C1S H1S1 109.5 . . ?
C2S C1S H3S1 109.5 . . ?
H2S1 C1S H3S1 109.5 . . ?
H1S1 C1S H3S1 109.5 . . ?
N1S C2S C1S 179.2(9) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.174
_refine_diff_density_min         -0.306
_refine_diff_density_rms         0.045

# Attachment '- 3c_FenapetNCO_100K_FIN.cif'

data_shelxl3c
_database_code_depnum_ccdc_archive 'CCDC 823950'
#TrackingRef '- 3c_FenapetNCO_100K_FIN.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H25 Fe N4 O3'
_chemical_formula_sum            'C28 H25 Fe N4 O3'
_chemical_formula_weight         521.37
_chemical_absolute_configuration .

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           orthorhombic
_symmetry_space_group_name_H-M   P212121

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   7.262(5)
_cell_length_b                   12.719(5)
_cell_length_c                   25.043(5)
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_volume                     2313.1(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    13552
_cell_measurement_theta_min      2.92
_cell_measurement_theta_max      32.97

_exptl_crystal_description       needle
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1084
_exptl_absorpt_coefficient_mu    0.692
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.887
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.5 (release 18-04-2008 CrysAlis171 .NET)
(compiled Apr 18 2008,18:17:43)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm
;

_exptl_special_details           
;
face-indexed (CrysAlis RED; Oxford Diffraction, 2006)
;
_diffrn_ambient_temperature      100(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  
'Goniometer KM4/Xcalibur detector: Sapphire2 (large Be window)'
_diffrn_measurement_method       
;
Rotation method data acquisition using omega and phi scans
;
_diffrn_detector_area_resol_mean 8.4012
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17683
_diffrn_reflns_av_R_equivalents  0.1263
_diffrn_reflns_av_sigmaI/netI    0.1325
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.92
_diffrn_reflns_theta_max         24.99
_reflns_number_total             4072
_reflns_number_gt                2992
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.'
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    'MERCURY (Macrae et al., 2006)'
_computing_publication_material  ' enCIFer (Allen et al., 2004)'

_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^)+(0.0498P)^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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.03(3)
_refine_ls_number_reflns         4072
_refine_ls_number_parameters     283
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1056
_refine_ls_R_factor_gt           0.0664
_refine_ls_wR_factor_ref         0.1126
_refine_ls_wR_factor_gt          0.1040
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      1.002
_refine_ls_shift/su_max          0.000
_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
C1 C 0.3138(7) 0.2221(4) 0.8983(2) 0.0085(9) Uani 1 1 d . . .
C2 C 0.1523(7) 0.2428(4) 0.9288(2) 0.0081(12) Uani 1 1 d . . .
H2 H 0.0453 0.2052 0.9215 0.010 Uiso 1 1 calc R . .
C3 C 0.1503(7) 0.3162(4) 0.9683(2) 0.0113(13) Uani 1 1 d . . .
H3 H 0.0426 0.3275 0.9875 0.014 Uiso 1 1 calc R . .
C4 C 0.3098(7) 0.3754(4) 0.9805(2) 0.0117(9) Uani 1 1 d . . .
C5 C 0.3112(7) 0.4447(4) 1.0240(2) 0.0101(9) Uani 1 1 d . . .
H5 H 0.2055 0.4515 1.0447 0.012 Uiso 1 1 calc R . .
C6 C 0.4631(7) 0.5026(4) 1.0369(2) 0.0152(13) Uani 1 1 d . . .
H6 H 0.4614 0.5475 1.0663 0.018 Uiso 1 1 calc R . .
C7 C 0.6197(7) 0.4934(4) 1.0057(2) 0.0117(9) Uani 1 1 d . . .
H7 H 0.7230 0.5337 1.0137 0.014 Uiso 1 1 calc R . .
C8 C 0.6248(7) 0.4258(4) 0.9630(2) 0.0126(13) Uani 1 1 d . . .
H8 H 0.7312 0.4215 0.9424 0.015 Uiso 1 1 calc R . .
C9 C 0.4708(7) 0.3623(4) 0.9496(2) 0.0101(9) Uani 1 1 d . . .
C10 C 0.4746(7) 0.2820(4) 0.9075(2) 0.0095(9) Uani 1 1 d . . .
C11 C 0.6401(7) 0.2608(4) 0.8800(2) 0.0098(9) Uani 1 1 d . . .
H11 H 0.7451 0.2964 0.8912 0.012 Uiso 1 1 calc R . .
C12 C 0.8358(7) 0.1780(4) 0.8157(2) 0.0095(9) Uani 1 1 d . . .
H12A H 0.8926 0.1150 0.8300 0.011 Uiso 1 1 calc R . .
H12B H 0.9174 0.2371 0.8219 0.011 Uiso 1 1 calc R . .
C13 C 0.7975(7) 0.1655(4) 0.7568(2) 0.0152(14) Uani 1 1 d . . .
H13A H 0.7612 0.2325 0.7416 0.018 Uiso 1 1 calc R . .
H13B H 0.9078 0.1417 0.7386 0.018 Uiso 1 1 calc R . .
C14 C 0.5767(7) 0.0863(4) 0.6950(2) 0.0163(13) Uani 1 1 d . . .
H14A H 0.6765 0.0685 0.6710 0.020 Uiso 1 1 calc R . .
H14B H 0.5348 0.1565 0.6859 0.020 Uiso 1 1 calc R . .
C15 C 0.4211(6) 0.0103(4) 0.6864(2) 0.0148(13) Uani 1 1 d . . .
H15A H 0.4636 -0.0598 0.6954 0.018 Uiso 1 1 calc R . .
H15B H 0.3890 0.0104 0.6488 0.018 Uiso 1 1 calc R . .
C16 C 0.2487(7) 0.0336(4) 0.7188(2) 0.0117(13) Uani 1 1 d . . .
H16A H 0.2086 0.1051 0.7119 0.014 Uiso 1 1 calc R . .
H16B H 0.1506 -0.0136 0.7080 0.014 Uiso 1 1 calc R . .
C17 C 0.2214(7) -0.0605(4) 0.7997(2) 0.0098(9) Uani 1 1 d . . .
H17 H 0.1240 -0.0946 0.7829 0.012 Uiso 1 1 calc R . .
C18 C 0.2841(6) -0.1038(4) 0.8495(2) 0.0091(12) Uani 1 1 d . . .
C19 C 0.1855(8) -0.1882(4) 0.8749(2) 0.0115(9) Uani 1 1 d . . .
C20 C 0.0045(7) -0.2161(4) 0.8614(2) 0.0125(13) Uani 1 1 d . . .
H20 H -0.0579 -0.1766 0.8359 0.015 Uiso 1 1 calc R . .
C21 C -0.0826(8) -0.2996(4) 0.8847(2) 0.0169(15) Uani 1 1 d . . .
H21 H -0.2026 -0.3162 0.8749 0.020 Uiso 1 1 calc R . .
C22 C 0.0084(8) -0.3604(4) 0.9235(2) 0.0225(15) Uani 1 1 d . . .
H22 H -0.0494 -0.4184 0.9387 0.027 Uiso 1 1 calc R . .
C23 C 0.1823(8) -0.3332(4) 0.9384(2) 0.0178(15) Uani 1 1 d . . .
H23 H 0.2412 -0.3724 0.9647 0.021 Uiso 1 1 calc R . .
C24 C 0.2752(7) -0.2479(4) 0.9154(2) 0.0115(9) Uani 1 1 d . . .
C25 C 0.4560(8) -0.2213(4) 0.9306(2) 0.0138(13) Uani 1 1 d . . .
H25 H 0.5156 -0.2606 0.9567 0.017 Uiso 1 1 calc R . .
C26 C 0.5436(8) -0.1397(4) 0.90774(19) 0.0112(12) Uani 1 1 d . . .
H26 H 0.6616 -0.1229 0.9193 0.013 Uiso 1 1 calc R . .
C27 C 0.4624(7) -0.0779(3) 0.8663(2) 0.0085(9) Uani 1 1 d . . .
C28 C 0.2728(7) 0.3057(5) 0.7672(2) 0.0109(13) Uani 1 1 d . . .
N1 N 0.6581(6) 0.1961(3) 0.84059(18) 0.0091(7) Uani 1 1 d . . .
N2 N 0.6476(5) 0.0876(3) 0.74971(17) 0.0102(11) Uani 1 1 d . . .
H1N2 H 0.6979 0.0231 0.7558 0.012 Uiso 1 1 calc R . .
N3 N 0.2869(6) 0.0203(3) 0.77640(18) 0.0091(7) Uani 1 1 d . . .
N4 N 0.3762(6) 0.2363(4) 0.76963(19) 0.0157(12) Uani 1 1 d . . .
O1 O 0.2981(5) 0.1451(3) 0.86436(14) 0.0121(9) Uani 1 1 d . . .
O2 O 0.5638(5) -0.0021(3) 0.84632(14) 0.0121(9) Uani 1 1 d . . .
O3 O 0.1703(5) 0.3805(3) 0.76272(15) 0.0195(9) Uani 1 1 d . . .
Fe1 Fe 0.46670(10) 0.11350(6) 0.80899(3) 0.0095(2) Uani 1 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
C1 0.017(2) 0.0044(19) 0.005(2) 0.0008(15) -0.0029(18) 0.0030(17)
C2 0.007(3) 0.009(3) 0.009(3) 0.001(2) -0.002(2) -0.002(2)
C3 0.017(3) 0.010(3) 0.007(3) 0.006(2) 0.005(3) 0.005(2)
C4 0.014(2) 0.009(2) 0.012(2) 0.0020(18) -0.0016(18) -0.0039(18)
C5 0.015(2) 0.011(2) 0.004(2) 0.0031(16) 0.0023(18) 0.0045(19)
C6 0.019(3) 0.012(3) 0.014(3) -0.005(2) -0.005(3) 0.004(3)
C7 0.014(2) 0.009(2) 0.012(2) 0.0020(18) -0.0016(18) -0.0039(18)
C8 0.016(3) 0.013(3) 0.009(3) 0.000(3) 0.002(3) -0.004(3)
C9 0.015(2) 0.011(2) 0.004(2) 0.0031(16) 0.0023(18) 0.0045(19)
C10 0.006(2) 0.0096(19) 0.013(2) -0.0023(17) -0.0006(19) -0.0053(16)
C11 0.011(2) 0.0055(19) 0.013(2) 0.0024(18) -0.0016(18) -0.0027(16)
C12 0.006(2) 0.0096(19) 0.013(2) -0.0023(17) -0.0006(19) -0.0053(16)
C13 0.011(3) 0.019(3) 0.016(4) -0.003(3) 0.002(3) -0.001(3)
C14 0.027(3) 0.016(3) 0.007(3) 0.002(3) 0.006(3) 0.002(2)
C15 0.020(3) 0.017(3) 0.008(3) -0.005(3) -0.009(3) 0.003(2)
C16 0.022(3) 0.008(3) 0.006(3) 0.000(2) -0.005(3) -0.001(2)
C17 0.011(2) 0.0055(19) 0.013(2) 0.0024(18) -0.0016(18) -0.0027(16)
C18 0.009(3) 0.010(3) 0.008(3) -0.004(3) 0.002(2) 0.006(3)
C19 0.022(3) 0.006(2) 0.007(2) -0.0031(16) 0.0091(19) 0.0000(17)
C20 0.016(4) 0.014(3) 0.008(3) -0.006(2) 0.005(3) 0.002(3)
C21 0.019(4) 0.021(3) 0.011(3) -0.005(3) 0.006(3) -0.008(3)
C22 0.037(4) 0.017(3) 0.013(3) -0.003(2) 0.010(3) -0.012(3)
C23 0.031(4) 0.008(3) 0.015(4) 0.002(3) 0.002(3) -0.004(3)
C24 0.022(3) 0.006(2) 0.007(2) -0.0031(16) 0.0091(19) 0.0000(17)
C25 0.019(3) 0.011(3) 0.011(3) 0.002(2) -0.001(3) 0.005(3)
C26 0.016(3) 0.011(3) 0.007(3) -0.004(2) -0.002(3) -0.001(3)
C27 0.017(2) 0.0044(19) 0.005(2) 0.0008(15) -0.0029(18) 0.0030(17)
C28 0.004(3) 0.021(3) 0.008(3) -0.003(3) 0.003(2) -0.001(3)
N1 0.0119(17) 0.0116(16) 0.0038(18) 0.0021(14) -0.0004(14) 0.0025(13)
N2 0.010(2) 0.009(2) 0.011(3) 0.001(2) -0.001(2) 0.000(2)
N3 0.0119(17) 0.0116(16) 0.0038(18) 0.0021(14) -0.0004(14) 0.0025(13)
N4 0.015(3) 0.020(3) 0.012(3) 0.001(2) 0.000(2) 0.006(2)
O1 0.017(2) 0.012(2) 0.008(2) -0.0025(16) 0.0013(17) -0.0042(16)
O2 0.017(2) 0.0098(19) 0.010(2) 0.0000(16) 0.0000(18) -0.0034(17)
O3 0.018(2) 0.009(2) 0.032(3) 0.000(2) -0.0081(18) 0.005(2)
Fe1 0.0150(4) 0.0065(3) 0.0069(4) 0.0002(3) 0.0005(4) -0.0002(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
C1 O1 1.301(6) . ?
C1 C10 1.414(7) . ?
C1 C2 1.425(7) . ?
C2 C3 1.359(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.416(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.402(7) . ?
C4 C9 1.413(7) . ?
C5 C6 1.365(7) . ?
C5 H5 0.9300 . ?
C6 C7 1.386(7) . ?
C6 H6 0.9300 . ?
C7 C8 1.373(8) . ?
C7 H7 0.9300 . ?
C8 C9 1.420(7) . ?
C8 H8 0.9300 . ?
C9 C10 1.467(7) . ?
C10 C11 1.411(7) . ?
C11 N1 1.292(7) . ?
C11 H11 0.9300 . ?
C12 N1 1.451(6) . ?
C12 C13 1.510(7) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 N2 1.483(6) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 N2 1.463(7) . ?
C14 C15 1.503(7) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.520(7) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 N3 1.480(7) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 N3 1.273(6) . ?
C17 C18 1.438(7) . ?
C17 H17 0.9300 . ?
C18 C27 1.401(7) . ?
C18 C19 1.439(7) . ?
C19 C20 1.402(8) . ?
C19 C24 1.424(7) . ?
C20 C21 1.367(7) . ?
C20 H20 0.9300 . ?
C21 C22 1.406(8) . ?
C21 H21 0.9300 . ?
C22 C23 1.362(8) . ?
C22 H22 0.9300 . ?
C23 C24 1.402(7) . ?
C23 H23 0.9300 . ?
C24 C25 1.408(8) . ?
C25 C26 1.344(7) . ?
C25 H25 0.9300 . ?
C26 C27 1.428(7) . ?
C26 H26 0.9300 . ?
C27 O2 1.313(6) . ?
C28 N4 1.160(7) . ?
C28 O3 1.213(6) . ?
N1 Fe1 1.914(4) . ?
N2 Fe1 2.010(4) . ?
N2 H1N2 0.9100 . ?
N3 Fe1 1.943(4) . ?
N4 Fe1 1.961(5) . ?
O1 Fe1 1.893(4) . ?
O2 Fe1 1.879(3) . ?

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 C1 C10 125.8(5) . . ?
O1 C1 C2 114.7(4) . . ?
C10 C1 C2 119.5(5) . . ?
C3 C2 C1 121.8(5) . . ?
C3 C2 H2 119.1 . . ?
C1 C2 H2 119.1 . . ?
C2 C3 C4 120.9(5) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C5 C4 C9 119.7(5) . . ?
C5 C4 C3 120.6(5) . . ?
C9 C4 C3 119.7(5) . . ?
C6 C5 C4 122.0(5) . . ?
C6 C5 H5 119.0 . . ?
C4 C5 H5 119.0 . . ?
C5 C6 C7 118.9(5) . . ?
C5 C6 H6 120.5 . . ?
C7 C6 H6 120.5 . . ?
C8 C7 C6 121.0(5) . . ?
C8 C7 H7 119.5 . . ?
C6 C7 H7 119.5 . . ?
C7 C8 C9 121.3(5) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 H8 119.4 . . ?
C4 C9 C8 117.1(4) . . ?
C4 C9 C10 119.5(5) . . ?
C8 C9 C10 123.4(5) . . ?
C11 C10 C1 121.3(4) . . ?
C11 C10 C9 120.0(5) . . ?
C1 C10 C9 118.5(5) . . ?
N1 C11 C10 125.5(5) . . ?
N1 C11 H11 117.2 . . ?
C10 C11 H11 117.2 . . ?
N1 C12 C13 105.9(4) . . ?
N1 C12 H12A 110.6 . . ?
C13 C12 H12A 110.6 . . ?
N1 C12 H12B 110.6 . . ?
C13 C12 H12B 110.6 . . ?
H12A C12 H12B 108.7 . . ?
N2 C13 C12 108.8(4) . . ?
N2 C13 H13A 109.9 . . ?
C12 C13 H13A 109.9 . . ?
N2 C13 H13B 109.9 . . ?
C12 C13 H13B 109.9 . . ?
H13A C13 H13B 108.3 . . ?
N2 C14 C15 113.9(4) . . ?
N2 C14 H14A 108.8 . . ?
C15 C14 H14A 108.8 . . ?
N2 C14 H14B 108.8 . . ?
C15 C14 H14B 108.8 . . ?
H14A C14 H14B 107.7 . . ?
C14 C15 C16 114.6(4) . . ?
C14 C15 H15A 108.6 . . ?
C16 C15 H15A 108.6 . . ?
C14 C15 H15B 108.6 . . ?
C16 C15 H15B 108.6 . . ?
H15A C15 H15B 107.6 . . ?
N3 C16 C15 110.0(4) . . ?
N3 C16 H16A 109.7 . . ?
C15 C16 H16A 109.7 . . ?
N3 C16 H16B 109.7 . . ?
C15 C16 H16B 109.7 . . ?
H16A C16 H16B 108.2 . . ?
N3 C17 C18 126.0(5) . . ?
N3 C17 H17 117.0 . . ?
C18 C17 H17 117.0 . . ?
C27 C18 C17 117.6(5) . . ?
C27 C18 C19 120.2(5) . . ?
C17 C18 C19 120.8(5) . . ?
C20 C19 C24 117.7(5) . . ?
C20 C19 C18 123.3(5) . . ?
C24 C19 C18 119.0(5) . . ?
C21 C20 C19 121.8(5) . . ?
C21 C20 H20 119.1 . . ?
C19 C20 H20 119.1 . . ?
C20 C21 C22 120.3(5) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C23 C22 C21 119.1(5) . . ?
C23 C22 H22 120.5 . . ?
C21 C22 H22 120.5 . . ?
C22 C23 C24 122.0(5) . . ?
C22 C23 H23 119.0 . . ?
C24 C23 H23 119.0 . . ?
C23 C24 C25 121.6(5) . . ?
C23 C24 C19 119.0(5) . . ?
C25 C24 C19 119.4(5) . . ?
C26 C25 C24 120.8(5) . . ?
C26 C25 H25 119.6 . . ?
C24 C25 H25 119.6 . . ?
C25 C26 C27 122.6(5) . . ?
C25 C26 H26 118.7 . . ?
C27 C26 H26 118.7 . . ?
O2 C27 C18 125.2(4) . . ?
O2 C27 C26 116.8(5) . . ?
C18 C27 C26 118.1(5) . . ?
N4 C28 O3 176.7(6) . . ?
C11 N1 C12 121.3(4) . . ?
C11 N1 Fe1 126.3(4) . . ?
C12 N1 Fe1 112.4(3) . . ?
C14 N2 C13 112.2(4) . . ?
C14 N2 Fe1 117.6(3) . . ?
C13 N2 Fe1 106.4(3) . . ?
C14 N2 H1N2 106.7 . . ?
C13 N2 H1N2 106.7 . . ?
Fe1 N2 H1N2 106.7 . . ?
C17 N3 C16 118.0(4) . . ?
C17 N3 Fe1 123.4(4) . . ?
C16 N3 Fe1 117.8(3) . . ?
C28 N4 Fe1 148.1(5) . . ?
C1 O1 Fe1 125.5(3) . . ?
C27 O2 Fe1 123.7(3) . . ?
O2 Fe1 O1 92.56(15) . . ?
O2 Fe1 N1 87.21(17) . . ?
O1 Fe1 N1 92.88(17) . . ?
O2 Fe1 N3 89.08(16) . . ?
O1 Fe1 N3 90.16(17) . . ?
N1 Fe1 N3 175.31(18) . . ?
O2 Fe1 N4 177.54(18) . . ?
O1 Fe1 N4 88.97(18) . . ?
N1 Fe1 N4 90.79(19) . . ?
N3 Fe1 N4 92.84(19) . . ?
O2 Fe1 N2 89.64(16) . . ?
O1 Fe1 N2 177.17(16) . . ?
N1 Fe1 N2 85.46(18) . . ?
N3 Fe1 N2 91.65(17) . . ?
N4 Fe1 N2 88.77(19) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        24.99
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.865
_refine_diff_density_min         -0.824
_refine_diff_density_rms         0.104

# Attachment '- 3c_FenapetNCO_190K_FIN.cif'

data_[FenapetNCO]_190K
_database_code_depnum_ccdc_archive 'CCDC 823951'
#TrackingRef '- 3c_FenapetNCO_190K_FIN.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H25 Fe N4 O3'
_chemical_formula_sum            'C28 H25 Fe N4 O3'
_chemical_formula_weight         521.37
_chemical_absolute_configuration .

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           orthorhombic
_symmetry_space_group_name_H-M   P212121

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   7.217(5)
_cell_length_b                   13.240(5)
_cell_length_c                   24.971(5)
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_volume                     2386.1(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    190(2)
_cell_measurement_reflns_used    10977
_cell_measurement_theta_min      2.91
_cell_measurement_theta_max      33.32

_exptl_crystal_description       needle
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1084
_exptl_absorpt_coefficient_mu    0.671
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.867
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.5 (release 18-04-2008 CrysAlis171 .NET)
(compiled Apr 18 2008,18:17:43)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm
;

_exptl_special_details           
;
face-indexed (CrysAlis RED; Oxford Diffraction, 2006)
;
_diffrn_ambient_temperature      190(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  
'Goniometer KM4/Xcalibur detector: Sapphire2 (large Be window)'
_diffrn_measurement_method       
;
Rotation method data acquisition using omega and phi scans
;
_diffrn_detector_area_resol_mean 8.4012
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14467
_diffrn_reflns_av_R_equivalents  0.1269
_diffrn_reflns_av_sigmaI/netI    0.1296
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.94
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4206
_reflns_number_gt                2809
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.'
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    'MERCURY (Macrae et al., 2006)'
_computing_publication_material  ' enCIFer (Allen et al., 2004)'

_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^)+(0.0342P)^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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(2)
_refine_ls_number_reflns         4206
_refine_ls_number_parameters     325
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1021
_refine_ls_R_factor_gt           0.0560
_refine_ls_wR_factor_ref         0.0915
_refine_ls_wR_factor_gt          0.0835
_refine_ls_goodness_of_fit_ref   0.931
_refine_ls_restrained_S_all      0.931
_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
C1 C 0.1850(7) 0.7740(3) 0.90608(19) 0.0193(11) Uani 1 1 d . . .
C2 C 0.3453(6) 0.7503(4) 0.93686(19) 0.0215(12) Uani 1 1 d . . .
H2 H 0.4531 0.7874 0.9314 0.026 Uiso 1 1 calc R . .
C3 C 0.3458(7) 0.6760(4) 0.97362(19) 0.0240(13) Uani 1 1 d . . .
H3 H 0.4537 0.6629 0.9928 0.029 Uiso 1 1 calc R . .
C4 C 0.1842(6) 0.6168(4) 0.98388(18) 0.0208(11) Uani 1 1 d . . .
C5 C 0.1806(8) 0.5475(4) 1.0258(2) 0.0282(13) Uani 1 1 d . . .
H5 H 0.2865 0.5381 1.0464 0.034 Uiso 1 1 calc R . .
C6 C 0.0248(8) 0.4930(4) 1.0373(2) 0.0359(14) Uani 1 1 d . . .
H6 H 0.0233 0.4487 1.0662 0.043 Uiso 1 1 calc R . .
C7 C -0.1307(7) 0.5043(4) 1.0054(2) 0.0330(14) Uani 1 1 d . . .
H7 H -0.2349 0.4650 1.0119 0.040 Uiso 1 1 calc R . .
C8 C -0.1329(7) 0.5735(4) 0.9639(2) 0.0274(13) Uani 1 1 d . . .
H8 H -0.2395 0.5804 0.9432 0.033 Uiso 1 1 calc R . .
C9 C 0.0235(7) 0.6341(3) 0.95211(18) 0.0206(12) Uani 1 1 d . . .
C10 C 0.0233(6) 0.7133(3) 0.91250(18) 0.0179(11) Uani 1 1 d . . .
C11 C -0.1430(6) 0.7381(4) 0.8833(2) 0.0196(12) Uani 1 1 d . . .
H11 H -0.2480 0.7007 0.8918 0.024 Uiso 1 1 calc R . .
C12 C -0.3400(6) 0.8250(4) 0.8209(2) 0.0275(13) Uani 1 1 d . . .
H12A H -0.3966 0.8855 0.8355 0.033 Uiso 1 1 calc R . .
H12B H -0.4237 0.7687 0.8267 0.033 Uiso 1 1 calc R . .
C13 C -0.3025(7) 0.8383(4) 0.76158(19) 0.0254(12) Uani 1 1 d . . .
H13A H -0.2619 0.7747 0.7463 0.030 Uiso 1 1 calc R . .
H13B H -0.4156 0.8585 0.7435 0.030 Uiso 1 1 calc R . .
C14 C -0.0895(6) 0.9172(3) 0.69757(18) 0.0274(13) Uani 1 1 d . . .
H14A H -0.1929 0.9301 0.6737 0.033 Uiso 1 1 calc R . .
H14B H -0.0404 0.8510 0.6889 0.033 Uiso 1 1 calc R . .
C15 C 0.0600(7) 0.9959(3) 0.6873(2) 0.0279(11) Uani 1 1 d . . .
H15A H 0.0099 1.0618 0.6961 0.034 Uiso 1 1 calc R . .
H15B H 0.0883 0.9959 0.6494 0.034 Uiso 1 1 calc R . .
C16 C 0.2409(6) 0.9820(4) 0.71819(19) 0.0249(12) Uani 1 1 d . . .
H16A H 0.2890 0.9146 0.7118 0.030 Uiso 1 1 calc R . .
H16B H 0.3318 1.0303 0.7055 0.030 Uiso 1 1 calc R . .
C17 C 0.2772(6) 1.0758(3) 0.79827(18) 0.0209(12) Uani 1 1 d . . .
H17 H 0.3691 1.1108 0.7799 0.025 Uiso 1 1 calc R . .
C18 C 0.2211(6) 1.1157(4) 0.84945(17) 0.0176(11) Uani 1 1 d . . .
C19 C 0.3222(6) 1.1970(4) 0.8729(2) 0.0221(12) Uani 1 1 d . . .
C20 C 0.5049(6) 1.2223(4) 0.8581(2) 0.0303(14) Uani 1 1 d . . .
H20 H 0.5657 1.1832 0.8327 0.036 Uiso 1 1 calc R . .
C21 C 0.5949(8) 1.3033(4) 0.8804(2) 0.0437(17) Uani 1 1 d . . .
H21 H 0.7148 1.3186 0.8694 0.052 Uiso 1 1 calc R . .
C22 C 0.5102(10) 1.3625(4) 0.9189(2) 0.0504(19) Uani 1 1 d . . .
H22 H 0.5714 1.4181 0.9332 0.060 Uiso 1 1 calc R . .
C23 C 0.3360(10) 1.3383(4) 0.9356(2) 0.0471(17) Uani 1 1 d . . .
H23 H 0.2802 1.3774 0.9620 0.057 Uiso 1 1 calc R . .
C24 C 0.2386(8) 1.2562(4) 0.9142(2) 0.0290(13) Uani 1 1 d . . .
C25 C 0.0604(8) 1.2292(4) 0.93223(19) 0.0319(12) Uani 1 1 d . . .
H25 H 0.0051 1.2672 0.9592 0.038 Uiso 1 1 calc R . .
C26 C -0.0314(7) 1.1503(3) 0.91159(18) 0.0255(12) Uani 1 1 d . . .
H26 H -0.1489 1.1350 0.9246 0.031 Uiso 1 1 calc R . .
C27 C 0.0466(7) 1.0886(3) 0.86995(17) 0.0201(11) Uani 1 1 d . . .
C28 C 0.2365(7) 0.7015(4) 0.7691(2) 0.0231(12) Uani 1 1 d . . .
N1 N -0.1631(5) 0.8058(3) 0.84692(15) 0.0183(9) Uani 1 1 d . . .
N2 N -0.1584(5) 0.9159(3) 0.75329(14) 0.0195(10) Uani 1 1 d . . .
H1N2 H -0.2121 0.9769 0.7595 0.023 Uiso 1 1 calc R . .
N3 N 0.2117(5) 0.9963(3) 0.77566(16) 0.0214(10) Uani 1 1 d . . .
N4 N 0.1487(6) 0.7748(3) 0.77036(17) 0.0274(11) Uani 1 1 d . . .
O1 O 0.1950(4) 0.8535(2) 0.87530(13) 0.0251(8) Uani 1 1 d . . .
O2 O -0.0538(5) 1.0129(2) 0.85184(12) 0.0249(8) Uani 1 1 d . . .
O3 O 0.3298(5) 0.6258(3) 0.76592(15) 0.0419(10) Uani 1 1 d . . .
Fe1 Fe 0.04829(9) 0.89337(5) 0.81499(3) 0.01946(17) Uani 1 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
C1 0.027(3) 0.016(3) 0.015(3) -0.003(2) 0.000(2) 0.003(2)
C2 0.015(3) 0.026(3) 0.024(3) -0.003(2) -0.005(2) -0.003(2)
C3 0.022(3) 0.032(3) 0.018(3) -0.006(2) -0.006(2) 0.010(2)
C4 0.027(3) 0.017(3) 0.018(3) -0.008(2) 0.001(2) 0.004(3)
C5 0.034(3) 0.027(3) 0.024(3) 0.003(3) -0.003(3) 0.010(3)
C6 0.044(4) 0.036(3) 0.028(3) 0.014(3) 0.001(3) -0.004(3)
C7 0.038(3) 0.023(3) 0.037(4) 0.002(3) 0.002(3) -0.009(3)
C8 0.026(3) 0.028(3) 0.029(3) 0.005(3) -0.002(2) -0.005(3)
C9 0.029(3) 0.019(3) 0.014(3) -0.007(2) -0.002(2) 0.004(2)
C10 0.016(3) 0.022(3) 0.015(3) -0.006(2) -0.002(2) -0.003(2)
C11 0.016(3) 0.021(3) 0.022(3) -0.010(2) 0.004(2) -0.007(2)
C12 0.013(3) 0.032(3) 0.038(4) 0.012(3) -0.011(3) -0.003(2)
C13 0.025(3) 0.026(3) 0.024(3) 0.002(2) -0.010(3) -0.002(3)
C14 0.034(3) 0.030(3) 0.019(3) -0.005(2) -0.007(2) 0.007(2)
C15 0.038(3) 0.029(3) 0.017(3) 0.003(3) 0.003(3) 0.009(3)
C16 0.033(3) 0.028(3) 0.014(3) -0.002(2) 0.009(2) 0.001(2)
C17 0.018(3) 0.025(3) 0.020(3) 0.002(2) 0.001(2) 0.001(2)
C18 0.018(3) 0.016(3) 0.019(3) -0.001(2) -0.004(2) 0.003(2)
C19 0.018(3) 0.024(3) 0.024(3) 0.007(2) -0.011(2) -0.003(2)
C20 0.030(4) 0.029(3) 0.032(3) 0.008(2) -0.010(2) -0.005(3)
C21 0.042(4) 0.048(4) 0.041(4) 0.020(3) -0.018(3) -0.022(3)
C22 0.074(6) 0.039(4) 0.038(4) 0.002(3) -0.020(3) -0.032(4)
C23 0.081(5) 0.032(4) 0.028(4) 0.001(3) -0.001(4) -0.017(4)
C24 0.042(4) 0.025(3) 0.020(3) 0.002(3) -0.009(3) -0.006(3)
C25 0.047(3) 0.026(3) 0.022(3) -0.010(2) 0.006(3) 0.003(3)
C26 0.027(3) 0.029(3) 0.020(3) -0.001(2) 0.008(3) 0.000(3)
C27 0.020(2) 0.021(3) 0.020(3) 0.007(2) -0.008(3) 0.001(3)
C28 0.019(3) 0.025(3) 0.026(3) 0.002(2) -0.001(2) -0.005(3)
N1 0.022(2) 0.016(2) 0.017(2) 0.0025(18) -0.008(2) -0.0070(18)
N2 0.026(2) 0.020(3) 0.013(2) -0.0016(18) -0.0044(18) 0.0028(19)
N3 0.023(2) 0.021(2) 0.020(3) -0.001(2) 0.005(2) 0.003(2)
N4 0.039(3) 0.019(3) 0.024(3) -0.005(2) -0.005(2) 0.008(2)
O1 0.0240(19) 0.024(2) 0.027(2) 0.0020(16) -0.0047(16) -0.0085(16)
O2 0.0182(16) 0.0222(18) 0.034(2) -0.0019(15) 0.0025(19) -0.0009(18)
O3 0.032(2) 0.026(2) 0.067(3) -0.0005(19) 0.012(2) 0.009(2)
Fe1 0.0228(3) 0.0161(3) 0.0194(4) 0.0012(3) 0.0008(4) -0.0024(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
C1 O1 1.305(5) . ?
C1 C2 1.424(6) . ?
C1 C10 1.426(6) . ?
C2 C3 1.346(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.429(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.393(6) . ?
C4 C9 1.424(6) . ?
C5 C6 1.367(7) . ?
C5 H5 0.9300 . ?
C6 C7 1.385(7) . ?
C6 H6 0.9300 . ?
C7 C8 1.384(7) . ?
C7 H7 0.9300 . ?
C8 C9 1.416(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.441(6) . ?
C10 C11 1.443(6) . ?
C11 N1 1.284(6) . ?
C11 H11 0.9300 . ?
C12 N1 1.454(5) . ?
C12 C13 1.517(7) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 N2 1.476(6) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 N2 1.478(5) . ?
C14 C15 1.522(6) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.527(6) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 N3 1.463(6) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 N3 1.285(5) . ?
C17 C18 1.441(6) . ?
C17 H17 0.9300 . ?
C18 C27 1.406(6) . ?
C18 C19 1.427(6) . ?
C19 C20 1.410(7) . ?
C19 C24 1.427(7) . ?
C20 C21 1.371(7) . ?
C20 H20 0.9300 . ?
C21 C22 1.384(8) . ?
C21 H21 0.9300 . ?
C22 C23 1.363(8) . ?
C22 H22 0.9300 . ?
C23 C24 1.401(7) . ?
C23 H23 0.9300 . ?
C24 C25 1.409(7) . ?
C25 C26 1.341(6) . ?
C25 H25 0.9300 . ?
C26 C27 1.437(6) . ?
C26 H26 0.9300 . ?
C27 O2 1.317(5) . ?
C28 N4 1.160(6) . ?
C28 O3 1.209(6) . ?
N1 Fe1 2.075(4) . ?
N2 Fe1 2.165(4) . ?
N2 H1N2 0.9100 . ?
N3 Fe1 2.052(4) . ?
N4 Fe1 2.057(4) . ?
O1 Fe1 1.915(3) . ?
O2 Fe1 1.973(3) . ?

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 C1 C2 116.8(4) . . ?
O1 C1 C10 124.5(4) . . ?
C2 C1 C10 118.7(4) . . ?
C3 C2 C1 122.1(5) . . ?
C3 C2 H2 118.9 . . ?
C1 C2 H2 118.9 . . ?
C2 C3 C4 121.4(5) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 H3 119.3 . . ?
C5 C4 C9 120.7(5) . . ?
C5 C4 C3 120.8(5) . . ?
C9 C4 C3 118.5(4) . . ?
C6 C5 C4 121.4(5) . . ?
C6 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
C5 C6 C7 119.2(5) . . ?
C5 C6 H6 120.4 . . ?
C7 C6 H6 120.4 . . ?
C6 C7 C8 120.9(5) . . ?
C6 C7 H7 119.6 . . ?
C8 C7 H7 119.6 . . ?
C7 C8 C9 121.4(5) . . ?
C7 C8 H8 119.3 . . ?
C9 C8 H8 119.3 . . ?
C8 C9 C4 116.3(4) . . ?
C8 C9 C10 123.6(4) . . ?
C4 C9 C10 120.0(4) . . ?
C1 C10 C9 119.1(4) . . ?
C1 C10 C11 119.7(4) . . ?
C9 C10 C11 120.9(4) . . ?
N1 C11 C10 127.6(4) . . ?
N1 C11 H11 116.2 . . ?
C10 C11 H11 116.2 . . ?
N1 C12 C13 107.4(4) . . ?
N1 C12 H12A 110.2 . . ?
C13 C12 H12A 110.2 . . ?
N1 C12 H12B 110.2 . . ?
C13 C12 H12B 110.2 . . ?
H12A C12 H12B 108.5 . . ?
N2 C13 C12 110.1(4) . . ?
N2 C13 H13A 109.6 . . ?
C12 C13 H13A 109.6 . . ?
N2 C13 H13B 109.6 . . ?
C12 C13 H13B 109.6 . . ?
H13A C13 H13B 108.2 . . ?
N2 C14 C15 113.9(4) . . ?
N2 C14 H14A 108.8 . . ?
C15 C14 H14A 108.8 . . ?
N2 C14 H14B 108.8 . . ?
C15 C14 H14B 108.8 . . ?
H14A C14 H14B 107.7 . . ?
C14 C15 C16 116.0(4) . . ?
C14 C15 H15A 108.3 . . ?
C16 C15 H15A 108.3 . . ?
C14 C15 H15B 108.3 . . ?
C16 C15 H15B 108.3 . . ?
H15A C15 H15B 107.4 . . ?
N3 C16 C15 110.9(4) . . ?
N3 C16 H16A 109.5 . . ?
C15 C16 H16A 109.5 . . ?
N3 C16 H16B 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 108.1 . . ?
N3 C17 C18 125.9(4) . . ?
N3 C17 H17 117.0 . . ?
C18 C17 H17 117.0 . . ?
C27 C18 C19 120.1(4) . . ?
C27 C18 C17 118.7(4) . . ?
C19 C18 C17 119.8(4) . . ?
C20 C19 C24 117.0(4) . . ?
C20 C19 C18 123.4(5) . . ?
C24 C19 C18 119.6(4) . . ?
C21 C20 C19 121.5(5) . . ?
C21 C20 H20 119.2 . . ?
C19 C20 H20 119.2 . . ?
C20 C21 C22 121.0(5) . . ?
C20 C21 H21 119.5 . . ?
C22 C21 H21 119.5 . . ?
C23 C22 C21 119.1(6) . . ?
C23 C22 H22 120.4 . . ?
C21 C22 H22 120.4 . . ?
C22 C23 C24 121.9(6) . . ?
C22 C23 H23 119.1 . . ?
C24 C23 H23 119.1 . . ?
C23 C24 C25 122.2(5) . . ?
C23 C24 C19 119.3(5) . . ?
C25 C24 C19 118.5(5) . . ?
C26 C25 C24 121.7(5) . . ?
C26 C25 H25 119.1 . . ?
C24 C25 H25 119.1 . . ?
C25 C26 C27 121.8(5) . . ?
C25 C26 H26 119.1 . . ?
C27 C26 H26 119.1 . . ?
O2 C27 C18 124.2(4) . . ?
O2 C27 C26 117.7(4) . . ?
C18 C27 C26 118.0(4) . . ?
N4 C28 O3 177.7(6) . . ?
C11 N1 C12 122.4(4) . . ?
C11 N1 Fe1 125.3(3) . . ?
C12 N1 Fe1 112.1(3) . . ?
C13 N2 C14 112.2(4) . . ?
C13 N2 Fe1 106.9(3) . . ?
C14 N2 Fe1 116.1(3) . . ?
C13 N2 H1N2 107.1 . . ?
C14 N2 H1N2 107.1 . . ?
Fe1 N2 H1N2 107.1 . . ?
C17 N3 C16 119.0(4) . . ?
C17 N3 Fe1 123.1(3) . . ?
C16 N3 Fe1 117.8(3) . . ?
C28 N4 Fe1 147.8(4) . . ?
C1 O1 Fe1 130.9(3) . . ?
C27 O2 Fe1 124.4(3) . . ?
O1 Fe1 O2 93.48(14) . . ?
O1 Fe1 N3 103.98(15) . . ?
O2 Fe1 N3 84.55(14) . . ?
O1 Fe1 N4 91.20(15) . . ?
O2 Fe1 N4 174.99(16) . . ?
N3 Fe1 N4 92.59(17) . . ?
O1 Fe1 N1 87.17(15) . . ?
O2 Fe1 N1 89.67(15) . . ?
N3 Fe1 N1 167.70(15) . . ?
N4 Fe1 N1 92.34(16) . . ?
O1 Fe1 N2 168.07(14) . . ?
O2 Fe1 N2 87.95(14) . . ?
N3 Fe1 N2 87.94(15) . . ?
N4 Fe1 N2 87.83(16) . . ?
N1 Fe1 N2 81.00(15) . . ?

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
O1 C1 C2 C3 173.7(4) . . . . ?
C10 C1 C2 C3 -3.5(7) . . . . ?
C1 C2 C3 C4 -0.2(7) . . . . ?
C2 C3 C4 C5 -173.2(5) . . . . ?
C2 C3 C4 C9 3.5(7) . . . . ?
C9 C4 C5 C6 1.0(7) . . . . ?
C3 C4 C5 C6 177.6(5) . . . . ?
C4 C5 C6 C7 2.3(8) . . . . ?
C5 C6 C7 C8 -3.2(8) . . . . ?
C6 C7 C8 C9 0.8(8) . . . . ?
C7 C8 C9 C4 2.5(7) . . . . ?
C7 C8 C9 C10 -174.4(5) . . . . ?
C5 C4 C9 C8 -3.3(7) . . . . ?
C3 C4 C9 C8 -180.0(4) . . . . ?
C5 C4 C9 C10 173.6(4) . . . . ?
C3 C4 C9 C10 -3.0(6) . . . . ?
O1 C1 C10 C9 -173.2(4) . . . . ?
C2 C1 C10 C9 3.7(6) . . . . ?
O1 C1 C10 C11 0.7(7) . . . . ?
C2 C1 C10 C11 177.7(4) . . . . ?
C8 C9 C10 C1 176.2(4) . . . . ?
C4 C9 C10 C1 -0.5(6) . . . . ?
C8 C9 C10 C11 2.3(7) . . . . ?
C4 C9 C10 C11 -174.4(4) . . . . ?
C1 C10 C11 N1 6.7(8) . . . . ?
C9 C10 C11 N1 -179.5(5) . . . . ?
N1 C12 C13 N2 -53.1(5) . . . . ?
N2 C14 C15 C16 63.5(5) . . . . ?
C14 C15 C16 N3 -66.5(5) . . . . ?
N3 C17 C18 C27 -21.4(7) . . . . ?
N3 C17 C18 C19 171.8(4) . . . . ?
C27 C18 C19 C20 173.6(4) . . . . ?
C17 C18 C19 C20 -19.7(7) . . . . ?
C27 C18 C19 C24 -5.4(7) . . . . ?
C17 C18 C19 C24 161.2(4) . . . . ?
C24 C19 C20 C21 -3.2(7) . . . . ?
C18 C19 C20 C21 177.7(5) . . . . ?
C19 C20 C21 C22 0.9(8) . . . . ?
C20 C21 C22 C23 1.4(9) . . . . ?
C21 C22 C23 C24 -1.2(9) . . . . ?
C22 C23 C24 C25 178.4(5) . . . . ?
C22 C23 C24 C19 -1.2(8) . . . . ?
C20 C19 C24 C23 3.3(7) . . . . ?
C18 C19 C24 C23 -177.6(5) . . . . ?
C20 C19 C24 C25 -176.2(5) . . . . ?
C18 C19 C24 C25 2.9(7) . . . . ?
C23 C24 C25 C26 -179.8(5) . . . . ?
C19 C24 C25 C26 -0.2(8) . . . . ?
C24 C25 C26 C27 0.1(8) . . . . ?
C19 C18 C27 O2 -177.9(4) . . . . ?
C17 C18 C27 O2 15.3(6) . . . . ?
C19 C18 C27 C26 5.2(6) . . . . ?
C17 C18 C27 C26 -161.6(4) . . . . ?
C25 C26 C27 O2 -179.7(4) . . . . ?
C25 C26 C27 C18 -2.6(7) . . . . ?
C10 C11 N1 C12 -178.8(4) . . . . ?
C10 C11 N1 Fe1 5.1(7) . . . . ?
C13 C12 N1 C11 -137.3(4) . . . . ?
C13 C12 N1 Fe1 39.3(4) . . . . ?
C12 C13 N2 C14 168.4(4) . . . . ?
C12 C13 N2 Fe1 40.0(4) . . . . ?
C15 C14 N2 C13 -179.8(3) . . . . ?
C15 C14 N2 Fe1 -56.5(4) . . . . ?
C18 C17 N3 C16 162.1(4) . . . . ?
C18 C17 N3 Fe1 -12.6(6) . . . . ?
C15 C16 N3 C17 -108.9(5) . . . . ?
C15 C16 N3 Fe1 66.1(4) . . . . ?
O3 C28 N4 Fe1 -147(14) . . . . ?
C2 C1 O1 Fe1 161.3(3) . . . . ?
C10 C1 O1 Fe1 -21.7(7) . . . . ?
C18 C27 O2 Fe1 25.2(6) . . . . ?
C26 C27 O2 Fe1 -157.9(3) . . . . ?
C1 O1 Fe1 O2 114.4(4) . . . . ?
C1 O1 Fe1 N3 -160.3(4) . . . . ?
C1 O1 Fe1 N4 -67.4(4) . . . . ?
C1 O1 Fe1 N1 24.9(4) . . . . ?
C1 O1 Fe1 N2 17.8(10) . . . . ?
C27 O2 Fe1 O1 61.0(3) . . . . ?
C27 O2 Fe1 N3 -42.7(3) . . . . ?
C27 O2 Fe1 N4 -98.1(19) . . . . ?
C27 O2 Fe1 N1 148.2(3) . . . . ?
C27 O2 Fe1 N2 -130.8(3) . . . . ?
C17 N3 Fe1 O1 -56.0(4) . . . . ?
C16 N3 Fe1 O1 129.3(3) . . . . ?
C17 N3 Fe1 O2 36.2(4) . . . . ?
C16 N3 Fe1 O2 -138.5(3) . . . . ?
C17 N3 Fe1 N4 -147.9(4) . . . . ?
C16 N3 Fe1 N4 37.4(3) . . . . ?
C17 N3 Fe1 N1 98.6(8) . . . . ?
C16 N3 Fe1 N1 -76.2(9) . . . . ?
C17 N3 Fe1 N2 124.4(4) . . . . ?
C16 N3 Fe1 N2 -50.4(3) . . . . ?
C28 N4 Fe1 O1 6.9(8) . . . . ?
C28 N4 Fe1 O2 166.1(15) . . . . ?
C28 N4 Fe1 N3 111.0(8) . . . . ?
C28 N4 Fe1 N1 -80.3(8) . . . . ?
C28 N4 Fe1 N2 -161.2(8) . . . . ?
C11 N1 Fe1 O1 -16.2(4) . . . . ?
C12 N1 Fe1 O1 167.3(3) . . . . ?
C11 N1 Fe1 O2 -109.7(4) . . . . ?
C12 N1 Fe1 O2 73.8(3) . . . . ?
C11 N1 Fe1 N3 -171.6(7) . . . . ?
C12 N1 Fe1 N3 12.0(9) . . . . ?
C11 N1 Fe1 N4 74.8(4) . . . . ?
C12 N1 Fe1 N4 -101.6(3) . . . . ?
C11 N1 Fe1 N2 162.3(4) . . . . ?
C12 N1 Fe1 N2 -14.1(3) . . . . ?
C13 N2 Fe1 O1 -7.4(9) . . . . ?
C14 N2 Fe1 O1 -133.4(7) . . . . ?
C13 N2 Fe1 O2 -104.5(3) . . . . ?
C14 N2 Fe1 O2 129.5(3) . . . . ?
C13 N2 Fe1 N3 170.9(3) . . . . ?
C14 N2 Fe1 N3 44.9(3) . . . . ?
C13 N2 Fe1 N4 78.2(3) . . . . ?
C14 N2 Fe1 N4 -47.8(3) . . . . ?
C13 N2 Fe1 N1 -14.5(3) . . . . ?
C14 N2 Fe1 N1 -140.5(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.485
_refine_diff_density_min         -0.419
_refine_diff_density_rms         0.088

# Attachment '- 3d_FenapetNCS.(CH3)2O.cif'

data_in113m
_database_code_depnum_ccdc_archive 'CCDC 823952'
#TrackingRef '- 3d_FenapetNCS.(CH3)2O.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H25 Fe N4 O2 S, C3 H6 O'
_chemical_formula_sum            'C31 H31 Fe N4 O3 S'
_chemical_formula_weight         595.51

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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   10.2907(5)
_cell_length_b                   10.8374(6)
_cell_length_c                   13.0071(8)
_cell_angle_alpha                97.526(5)
_cell_angle_beta                 92.185(5)
_cell_angle_gamma                92.571(4)
_cell_volume                     1435.25(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    3888
_cell_measurement_theta_min      0.874
_cell_measurement_theta_max      1.000

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             622
_exptl_absorpt_coefficient_mu    0.637
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.874
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.5 (release 18-04-2008 CrysAlis171 .NET)
(compiled Apr 18 2008,18:17:43)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm
;

_exptl_special_details           
;
face-indexed (CrysAlis RED; Oxford Diffraction, 2006)
;
_diffrn_ambient_temperature      298(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  
'Goniometer KM4/Xcalibur detector: Sapphire2 (large Be window)'
_diffrn_measurement_method       
;
Rotation method data acquisition using omega and phi scans
;
_diffrn_detector_area_resol_mean 8.4012
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9600
_diffrn_reflns_av_R_equivalents  0.0171
_diffrn_reflns_av_sigmaI/netI    0.0333
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.48
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5049
_reflns_number_gt                3927
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.'
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    'MERCURY (Macrae et al., 2006)'
_computing_publication_material  ' enCIFer (Allen et al., 2004)'

_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^)+(0.0568P)^2^+0.2728P] 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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5049
_refine_ls_number_parameters     361
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0372
_refine_ls_wR_factor_ref         0.1039
_refine_ls_wR_factor_gt          0.0970
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.001
_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
C1 C 0.7921(2) 0.2451(2) 0.50484(18) 0.0317(5) Uani 1 1 d . . .
C2 C 0.7659(3) 0.3174(2) 0.4230(2) 0.0409(6) Uani 1 1 d . . .
H2 H 0.8065 0.3962 0.4253 0.049 Uiso 1 1 calc R . .
C3 C 0.6830(3) 0.2732(3) 0.3419(2) 0.0439(7) Uani 1 1 d . . .
H3 H 0.6664 0.3234 0.2907 0.053 Uiso 1 1 calc R . .
C4 C 0.6210(2) 0.1534(2) 0.33274(19) 0.0374(6) Uani 1 1 d . . .
C5 C 0.5344(3) 0.1090(3) 0.2476(2) 0.0516(8) Uani 1 1 d . . .
H5 H 0.5174 0.1602 0.1971 0.062 Uiso 1 1 calc R . .
C6 C 0.4757(3) -0.0061(3) 0.2383(2) 0.0544(8) Uani 1 1 d . . .
H6 H 0.4178 -0.0333 0.1824 0.065 Uiso 1 1 calc R . .
C7 C 0.5024(3) -0.0838(3) 0.3126(2) 0.0499(7) Uani 1 1 d . . .
H7 H 0.4641 -0.1640 0.3050 0.060 Uiso 1 1 calc R . .
C8 C 0.5851(2) -0.0433(2) 0.3975(2) 0.0395(6) Uani 1 1 d . . .
H8 H 0.5998 -0.0959 0.4473 0.047 Uiso 1 1 calc R . .
C9 C 0.6475(2) 0.0764(2) 0.41016(18) 0.0329(6) Uani 1 1 d . . .
C10 C 0.7340(2) 0.1244(2) 0.49766(18) 0.0303(5) Uani 1 1 d . . .
C11 C 0.7740(2) 0.0433(2) 0.57032(19) 0.0322(6) Uani 1 1 d . . .
H11 H 0.7548 -0.0414 0.5513 0.039 Uiso 1 1 calc R . .
C12 C 0.8877(3) -0.0244(2) 0.7107(2) 0.0391(6) Uani 1 1 d . . .
H12A H 0.8482 -0.1042 0.6797 0.047 Uiso 1 1 calc R . .
H12B H 0.8681 -0.0124 0.7836 0.047 Uiso 1 1 calc R . .
C13 C 1.0340(3) -0.0240(2) 0.7002(2) 0.0455(7) Uani 1 1 d . . .
H13A H 1.0653 -0.0997 0.7226 0.055 Uiso 1 1 calc R . .
H13B H 1.0520 -0.0261 0.6273 0.055 Uiso 1 1 calc R . .
C14 C 1.1106(3) 0.0863(2) 0.7609(2) 0.0436(7) Uani 1 1 d . . .
H14A H 1.0923 0.0893 0.8338 0.052 Uiso 1 1 calc R . .
H14B H 1.2028 0.0739 0.7542 0.052 Uiso 1 1 calc R . .
C15 C 1.1595(2) 0.3099(2) 0.7897(2) 0.0439(7) Uani 1 1 d . . .
H15A H 1.2506 0.3038 0.7740 0.053 Uiso 1 1 calc R . .
H15B H 1.1513 0.3036 0.8629 0.053 Uiso 1 1 calc R . .
C16 C 1.1118(2) 0.4336(2) 0.7654(2) 0.0438(7) Uani 1 1 d . . .
H16A H 1.1538 0.5016 0.8128 0.053 Uiso 1 1 calc R . .
H16B H 1.1318 0.4459 0.6951 0.053 Uiso 1 1 calc R . .
C17 C 0.9182(2) 0.5271(2) 0.82406(19) 0.0333(6) Uani 1 1 d . . .
H17 H 0.9740 0.5954 0.8486 0.040 Uiso 1 1 calc R . .
C18 C 0.7827(2) 0.5389(2) 0.84191(19) 0.0306(5) Uani 1 1 d . . .
C19 C 0.7412(2) 0.6553(2) 0.89748(18) 0.0321(6) Uani 1 1 d . . .
C20 C 0.8235(3) 0.7629(2) 0.92199(19) 0.0376(6) Uani 1 1 d . . .
H20 H 0.9096 0.7612 0.9027 0.045 Uiso 1 1 calc R . .
C21 C 0.7797(3) 0.8708(2) 0.9739(2) 0.0434(7) Uani 1 1 d . . .
H21 H 0.8356 0.9414 0.9874 0.052 Uiso 1 1 calc R . .
C22 C 0.6529(3) 0.8756(3) 1.0065(2) 0.0480(7) Uani 1 1 d . . .
H22 H 0.6252 0.9479 1.0441 0.058 Uiso 1 1 calc R . .
C23 C 0.5695(3) 0.7745(3) 0.9832(2) 0.0454(7) Uani 1 1 d . . .
H23 H 0.4847 0.7780 1.0052 0.054 Uiso 1 1 calc R . .
C24 C 0.6098(2) 0.6633(2) 0.92571(19) 0.0364(6) Uani 1 1 d . . .
C25 C 0.5201(3) 0.5616(3) 0.8928(2) 0.0429(7) Uani 1 1 d . . .
H25 H 0.4341 0.5666 0.9118 0.051 Uiso 1 1 calc R . .
C26 C 0.5568(2) 0.4572(2) 0.8341(2) 0.0425(7) Uani 1 1 d . . .
H26 H 0.4948 0.3936 0.8111 0.051 Uiso 1 1 calc R . .
C27 C 0.6887(2) 0.4434(2) 0.8072(2) 0.0341(6) Uani 1 1 d . . .
C28 C 0.8412(2) 0.2164(2) 0.9608(2) 0.0331(6) Uani 1 1 d . . .
N1 N 0.83373(19) 0.07576(17) 0.65899(15) 0.0307(5) Uani 1 1 d . . .
N2 N 1.08083(19) 0.20823(18) 0.72664(16) 0.0352(5) Uani 1 1 d . . .
H1N2 H 1.1070 0.2056 0.6604 0.042 Uiso 1 1 calc R . .
N3 N 0.97010(19) 0.43041(18) 0.77705(16) 0.0335(5) Uani 1 1 d . . .
N4 N 0.8692(2) 0.2118(2) 0.87498(17) 0.0424(5) Uani 1 1 d . . .
O1 O 0.87440(17) 0.29277(15) 0.58048(13) 0.0375(4) Uani 1 1 d . . .
O2 O 0.71482(16) 0.34003(15) 0.74836(14) 0.0405(4) Uani 1 1 d . . .
S1 S 0.80288(7) 0.21991(7) 1.08082(5) 0.0470(2) Uani 1 1 d . . .
Fe1 Fe 0.87582(3) 0.25939(3) 0.72480(3) 0.03102(13) Uani 1 1 d . . .
C1S C 0.6390(5) 0.6259(5) 0.5818(5) 0.1273(19) Uani 1 1 d . . .
H1S1 H 0.5639 0.6499 0.5447 0.191 Uiso 1 1 calc R . .
H3S1 H 0.6420 0.6673 0.6519 0.191 Uiso 1 1 calc R . .
H2S1 H 0.6338 0.5373 0.5824 0.191 Uiso 1 1 calc R . .
C2S C 0.8798(4) 0.6269(3) 0.5833(3) 0.0793(11) Uani 1 1 d . . .
H3S2 H 0.8734 0.5409 0.5942 0.095 Uiso 1 1 calc R . .
H1S2 H 0.8949 0.6785 0.6489 0.095 Uiso 1 1 calc R . .
H2S2 H 0.9507 0.6399 0.5395 0.095 Uiso 1 1 calc R . .
C3S C 0.7542(4) 0.6603(3) 0.5320(3) 0.0634(9) Uani 1 1 d . . .
O1S O 0.7611(3) 0.7155(2) 0.4593(2) 0.0816(8) Uani 1 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
C1 0.0360(14) 0.0318(13) 0.0273(13) 0.0022(11) 0.0050(11) 0.0027(11)
C2 0.0531(17) 0.0326(14) 0.0381(15) 0.0084(12) 0.0048(13) 0.0007(12)
C3 0.0577(18) 0.0457(16) 0.0312(15) 0.0134(12) 0.0041(13) 0.0089(14)
C4 0.0375(14) 0.0465(16) 0.0284(14) 0.0030(12) 0.0043(11) 0.0063(12)
C5 0.0517(18) 0.070(2) 0.0321(16) 0.0046(14) -0.0021(13) 0.0063(16)
C6 0.0446(17) 0.079(2) 0.0351(17) -0.0067(16) -0.0029(13) -0.0013(16)
C7 0.0410(16) 0.0564(18) 0.0457(18) -0.0153(15) 0.0052(13) -0.0084(14)
C8 0.0407(15) 0.0393(15) 0.0364(15) -0.0027(12) 0.0024(12) -0.0007(12)
C9 0.0317(13) 0.0372(14) 0.0282(13) -0.0033(11) 0.0056(11) 0.0039(11)
C10 0.0337(13) 0.0296(13) 0.0272(13) 0.0008(10) 0.0052(10) 0.0037(10)
C11 0.0370(14) 0.0249(12) 0.0331(14) -0.0012(10) 0.0034(11) -0.0031(10)
C12 0.0548(17) 0.0286(13) 0.0341(15) 0.0052(11) -0.0014(13) 0.0040(12)
C13 0.0568(18) 0.0369(15) 0.0434(17) 0.0041(13) -0.0005(14) 0.0153(13)
C14 0.0424(15) 0.0445(16) 0.0447(17) 0.0052(13) -0.0006(13) 0.0130(13)
C15 0.0307(14) 0.0490(16) 0.0490(17) -0.0032(13) -0.0001(12) 0.0004(12)
C16 0.0322(14) 0.0410(15) 0.0556(18) -0.0030(13) 0.0105(13) -0.0052(12)
C17 0.0359(14) 0.0273(13) 0.0346(14) -0.0014(11) -0.0007(11) -0.0044(11)
C18 0.0333(13) 0.0282(12) 0.0302(13) 0.0042(10) 0.0011(10) 0.0006(10)
C19 0.0398(14) 0.0311(13) 0.0252(13) 0.0025(10) -0.0001(11) 0.0051(11)
C20 0.0455(16) 0.0335(14) 0.0328(14) 0.0013(11) -0.0022(12) 0.0036(12)
C21 0.0600(19) 0.0325(14) 0.0360(15) -0.0006(12) -0.0055(13) 0.0048(13)
C22 0.069(2) 0.0391(16) 0.0340(16) -0.0050(12) -0.0044(14) 0.0184(15)
C23 0.0494(17) 0.0513(17) 0.0364(16) 0.0034(13) 0.0037(13) 0.0192(14)
C24 0.0423(15) 0.0376(14) 0.0299(14) 0.0048(11) 0.0003(11) 0.0101(12)
C25 0.0322(14) 0.0488(16) 0.0480(17) 0.0053(13) 0.0048(12) 0.0068(12)
C26 0.0330(14) 0.0405(15) 0.0526(18) 0.0035(13) 0.0000(12) -0.0022(12)
C27 0.0350(14) 0.0319(13) 0.0355(14) 0.0044(11) 0.0009(11) 0.0040(11)
C28 0.0291(13) 0.0288(13) 0.0398(16) -0.0011(11) 0.0023(11) -0.0010(10)
N1 0.0373(11) 0.0254(10) 0.0294(11) 0.0041(9) 0.0014(9) 0.0010(9)
N2 0.0391(12) 0.0354(11) 0.0307(12) 0.0009(9) 0.0046(10) 0.0051(10)
N3 0.0290(11) 0.0329(11) 0.0370(12) -0.0012(9) 0.0023(9) -0.0006(9)
N4 0.0489(14) 0.0436(13) 0.0340(13) 0.0012(10) 0.0070(11) 0.0004(11)
O1 0.0472(10) 0.0303(9) 0.0340(10) 0.0047(8) -0.0032(8) -0.0068(8)
O2 0.0326(9) 0.0310(9) 0.0540(12) -0.0076(8) -0.0014(8) -0.0011(8)
S1 0.0473(4) 0.0576(5) 0.0336(4) -0.0025(3) 0.0103(3) -0.0058(3)
Fe1 0.0341(2) 0.0269(2) 0.0305(2) -0.00117(15) 0.00049(15) -0.00027(14)
C1S 0.108(4) 0.132(4) 0.153(5) 0.043(4) 0.058(4) 0.018(3)
C2S 0.100(3) 0.062(2) 0.078(3) 0.016(2) -0.001(2) 0.009(2)
C3S 0.080(2) 0.0408(17) 0.071(2) 0.0013(17) 0.034(2) 0.0116(17)
O1S 0.100(2) 0.0883(18) 0.0679(17) 0.0344(15) 0.0258(15) 0.0384(15)

_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
C1 O1 1.310(3) . ?
C1 C10 1.403(3) . ?
C1 C2 1.427(3) . ?
C2 C3 1.353(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.409(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.413(4) . ?
C4 C9 1.416(3) . ?
C5 C6 1.350(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.391(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.379(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.408(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.444(3) . ?
C10 C11 1.433(3) . ?
C11 N1 1.285(3) . ?
C11 H11 0.9300 . ?
C12 N1 1.469(3) . ?
C12 C13 1.517(4) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.515(4) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 N2 1.489(3) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 N2 1.475(3) . ?
C15 C16 1.516(4) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 N3 1.471(3) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 N3 1.290(3) . ?
C17 C18 1.431(3) . ?
C17 H17 0.9300 . ?
C18 C27 1.402(3) . ?
C18 C19 1.459(3) . ?
C19 C20 1.404(3) . ?
C19 C24 1.418(3) . ?
C20 C21 1.375(3) . ?
C20 H20 0.9300 . ?
C21 C22 1.388(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.355(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.419(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.416(4) . ?
C25 C26 1.356(4) . ?
C25 H25 0.9300 . ?
C26 C27 1.424(3) . ?
C26 H26 0.9300 . ?
C27 O2 1.315(3) . ?
C28 N4 1.159(3) . ?
C28 S1 1.621(3) . ?
N1 Fe1 2.0806(19) . ?
N2 Fe1 2.205(2) . ?
N2 H1N2 0.9100 . ?
N3 Fe1 2.073(2) . ?
N4 Fe1 2.088(2) . ?
O1 Fe1 1.9574(17) . ?
O2 Fe1 1.9239(17) . ?
C1S C3S 1.431(5) . ?
C1S H1S1 0.9600 . ?
C1S H3S1 0.9600 . ?
C1S H2S1 0.9600 . ?
C2S C3S 1.512(5) . ?
C2S H3S2 0.9600 . ?
C2S H1S2 0.9600 . ?
C2S H2S2 0.9600 . ?
C3S O1S 1.185(4) . ?

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 C1 C10 123.3(2) . . ?
O1 C1 C2 118.0(2) . . ?
C10 C1 C2 118.6(2) . . ?
C3 C2 C1 121.1(2) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
C2 C3 C4 122.1(2) . . ?
C2 C3 H3 119.0 . . ?
C4 C3 H3 119.0 . . ?
C3 C4 C5 121.2(3) . . ?
C3 C4 C9 118.9(2) . . ?
C5 C4 C9 119.9(3) . . ?
C6 C5 C4 121.3(3) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
C5 C6 C7 119.6(3) . . ?
C5 C6 H6 120.2 . . ?
C7 C6 H6 120.2 . . ?
C8 C7 C6 120.8(3) . . ?
C8 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
C7 C8 C9 121.2(3) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 H8 119.4 . . ?
C8 C9 C4 117.2(2) . . ?
C8 C9 C10 123.8(2) . . ?
C4 C9 C10 119.0(2) . . ?
C1 C10 C11 119.5(2) . . ?
C1 C10 C9 120.3(2) . . ?
C11 C10 C9 119.7(2) . . ?
N1 C11 C10 126.7(2) . . ?
N1 C11 H11 116.7 . . ?
C10 C11 H11 116.7 . . ?
N1 C12 C13 109.9(2) . . ?
N1 C12 H12A 109.7 . . ?
C13 C12 H12A 109.7 . . ?
N1 C12 H12B 109.7 . . ?
C13 C12 H12B 109.7 . . ?
H12A C12 H12B 108.2 . . ?
C14 C13 C12 115.3(2) . . ?
C14 C13 H13A 108.5 . . ?
C12 C13 H13A 108.5 . . ?
C14 C13 H13B 108.5 . . ?
C12 C13 H13B 108.5 . . ?
H13A C13 H13B 107.5 . . ?
N2 C14 C13 113.9(2) . . ?
N2 C14 H14A 108.8 . . ?
C13 C14 H14A 108.8 . . ?
N2 C14 H14B 108.8 . . ?
C13 C14 H14B 108.8 . . ?
H14A C14 H14B 107.7 . . ?
N2 C15 C16 108.8(2) . . ?
N2 C15 H15A 109.9 . . ?
C16 C15 H15A 109.9 . . ?
N2 C15 H15B 109.9 . . ?
C16 C15 H15B 109.9 . . ?
H15A C15 H15B 108.3 . . ?
N3 C16 C15 107.4(2) . . ?
N3 C16 H16A 110.2 . . ?
C15 C16 H16A 110.2 . . ?
N3 C16 H16B 110.2 . . ?
C15 C16 H16B 110.2 . . ?
H16A C16 H16B 108.5 . . ?
N3 C17 C18 126.0(2) . . ?
N3 C17 H17 117.0 . . ?
C18 C17 H17 117.0 . . ?
C27 C18 C17 122.4(2) . . ?
C27 C18 C19 119.0(2) . . ?
C17 C18 C19 118.5(2) . . ?
C20 C19 C24 117.4(2) . . ?
C20 C19 C18 123.6(2) . . ?
C24 C19 C18 119.0(2) . . ?
C21 C20 C19 121.4(3) . . ?
C21 C20 H20 119.3 . . ?
C19 C20 H20 119.3 . . ?
C20 C21 C22 120.8(3) . . ?
C20 C21 H21 119.6 . . ?
C22 C21 H21 119.6 . . ?
C23 C22 C21 119.8(2) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C22 C23 C24 121.0(3) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 H23 119.5 . . ?
C25 C24 C19 119.2(2) . . ?
C25 C24 C23 121.2(2) . . ?
C19 C24 C23 119.5(3) . . ?
C26 C25 C24 121.5(2) . . ?
C26 C25 H25 119.3 . . ?
C24 C25 H25 119.3 . . ?
C25 C26 C27 121.1(3) . . ?
C25 C26 H26 119.4 . . ?
C27 C26 H26 119.4 . . ?
O2 C27 C18 123.4(2) . . ?
O2 C27 C26 116.9(2) . . ?
C18 C27 C26 119.7(2) . . ?
N4 C28 S1 178.8(2) . . ?
C11 N1 C12 116.8(2) . . ?
C11 N1 Fe1 124.43(16) . . ?
C12 N1 Fe1 118.43(15) . . ?
C15 N2 C14 110.1(2) . . ?
C15 N2 Fe1 108.32(14) . . ?
C14 N2 Fe1 117.60(16) . . ?
C15 N2 H1N2 106.8 . . ?
C14 N2 H1N2 106.8 . . ?
Fe1 N2 H1N2 106.8 . . ?
C17 N3 C16 119.0(2) . . ?
C17 N3 Fe1 126.44(17) . . ?
C16 N3 Fe1 114.31(15) . . ?
C28 N4 Fe1 158.8(2) . . ?
C1 O1 Fe1 127.01(15) . . ?
C27 O2 Fe1 131.33(16) . . ?
O2 Fe1 O1 91.91(8) . . ?
O2 Fe1 N3 87.13(7) . . ?
O1 Fe1 N3 91.99(7) . . ?
O2 Fe1 N1 108.74(7) . . ?
O1 Fe1 N1 84.10(7) . . ?
N3 Fe1 N1 163.72(8) . . ?
O2 Fe1 N4 87.90(8) . . ?
O1 Fe1 N4 175.80(8) . . ?
N3 Fe1 N4 92.20(9) . . ?
N1 Fe1 N4 91.98(8) . . ?
O2 Fe1 N2 165.10(7) . . ?
O1 Fe1 N2 93.95(8) . . ?
N3 Fe1 N2 79.00(7) . . ?
N1 Fe1 N2 85.50(7) . . ?
N4 Fe1 N2 87.24(8) . . ?
C3S C1S H1S1 109.5 . . ?
C3S C1S H3S1 109.5 . . ?
H1S1 C1S H3S1 109.5 . . ?
C3S C1S H2S1 109.5 . . ?
H1S1 C1S H2S1 109.5 . . ?
H3S1 C1S H2S1 109.5 . . ?
C3S C2S H3S2 109.5 . . ?
C3S C2S H1S2 109.5 . . ?
H3S2 C2S H1S2 109.5 . . ?
C3S C2S H2S2 109.5 . . ?
H3S2 C2S H2S2 109.5 . . ?
H1S2 C2S H2S2 109.5 . . ?
O1S C3S C1S 127.4(4) . . ?
O1S C3S C2S 118.0(3) . . ?
C1S C3S C2S 114.6(4) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.565
_refine_diff_density_min         -0.243
_refine_diff_density_rms         0.053


data_shelxl
_database_code_depnum_ccdc_archive 'CCDC 836987'
#TrackingRef '- 1a_Fe3msalpetCN_FIN.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
cyanido-(N,N'-bis(2-oxy-3-methoxy-benzylidene)
-1,6-diamino-4-azahexane)-iron(iii)
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23 H29 Fe1 N4 O5'
_chemical_formula_weight         497.34

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           triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   9.8102(7)
_cell_length_b                   11.3812(7)
_cell_length_c                   21.7331(10)
_cell_angle_alpha                100.079(5)
_cell_angle_beta                 97.386(5)
_cell_angle_gamma                101.887(5)
_cell_volume                     2303.5(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    301(2)
_cell_measurement_reflns_used    7753
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      26.48

_exptl_crystal_description       prism
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1044
_exptl_absorpt_coefficient_mu    0.697
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7220
_exptl_absorpt_correction_T_max  0.8848
_exptl_absorpt_process_details   
;CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.5 (release 18-04-2008 CrysAlis171 .NET)
(compiled Apr 18 2008,18:17:43)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm
;

_exptl_special_details           
;
face-indexed (CrysAlis RED; Oxford Diffraction, 2006)
;

_diffrn_ambient_temperature      301(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  
'Goniometer KM4/Xcalibur detector: Sapphire2 (large Be window)'
_diffrn_measurement_method       
;
Rotation method data acquisition using omega and phi scans
;
_diffrn_detector_area_resol_mean 8.4012
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            20944
_diffrn_reflns_av_R_equivalents  0.0522
_diffrn_reflns_av_sigmaI/netI    0.0464
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.28
_diffrn_reflns_theta_max         25.00
_reflns_number_total             7827
_reflns_number_gt                5754
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.'
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    'MERCURY (Macrae et al., 2006)'
_computing_publication_material  ' enCIFer (Allen et al., 2004)'

_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.
;

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.046 0.480 0.638 52 19 ' '
2 -0.047 0.519 0.362 52 19 ' '
3 0.457 0.822 0.070 59 22 ' '
4 0.544 0.182 0.928 58 22 ' '
_platon_squeeze_details          
;
Total Potential Solvent Accessible Void Vol .................. 222.6 Ang^3
Electron Count / Cell = 82
;
_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^)+(0.1059P)^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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7827
_refine_ls_number_parameters     564
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0521
_refine_ls_wR_factor_ref         0.1564
_refine_ls_wR_factor_gt          0.1490
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.000
_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
C1 C 0.3284(3) 0.6918(3) 0.43890(14) 0.0426(8) Uani 1 1 d . . .
C2 C 0.3179(3) 0.8083(4) 0.47141(16) 0.0502(9) Uani 1 1 d . . .
C3 C 0.3188(4) 0.8319(4) 0.53538(18) 0.0630(11) Uani 1 1 d . . .
H3 H 0.3136 0.9092 0.5561 0.076 Uiso 1 1 calc R . .
C4 C 0.3276(4) 0.7389(5) 0.57011(17) 0.0661(12) Uani 1 1 d . . .
H4 H 0.3260 0.7546 0.6134 0.079 Uiso 1 1 calc R . .
C5 C 0.3383(4) 0.6269(4) 0.54054(17) 0.0581(10) Uani 1 1 d . . .
H5 H 0.3429 0.5660 0.5637 0.070 Uiso 1 1 calc R . .
C6 C 0.3427(3) 0.6018(3) 0.47556(15) 0.0462(8) Uani 1 1 d . . .
C7 C 0.3484(3) 0.4810(3) 0.44594(16) 0.0478(9) Uani 1 1 d . . .
H7A H 0.3327 0.4205 0.4696 0.057 Uiso 1 1 calc R . .
C8 C 0.3432(4) 0.3168(3) 0.36296(18) 0.0547(9) Uani 1 1 d . . .
H8A H 0.3299 0.2712 0.3963 0.066 Uiso 1 1 calc R . .
H8B H 0.4223 0.2973 0.3441 0.066 Uiso 1 1 calc R . .
C9 C 0.2094(4) 0.2805(4) 0.3125(2) 0.0647(11) Uani 1 1 d . . .
H9A H 0.1833 0.1918 0.2994 0.078 Uiso 1 1 calc R . .
H9B H 0.1331 0.3057 0.3315 0.078 Uiso 1 1 calc R . .
C10 C 0.2227(4) 0.3349(4) 0.25411(18) 0.0650(11) Uani 1 1 d . . .
H10A H 0.2967 0.3076 0.2340 0.078 Uiso 1 1 calc R . .
H10B H 0.1347 0.3042 0.2242 0.078 Uiso 1 1 calc R . .
C11 C 0.2732(5) 0.5200(4) 0.20922(17) 0.0692(12) Uani 1 1 d . . .
H11A H 0.3381 0.4825 0.1869 0.083 Uiso 1 1 calc R . .
H11B H 0.1829 0.5018 0.1812 0.083 Uiso 1 1 calc R . .
C12 C 0.3305(5) 0.6557(4) 0.22942(18) 0.0714(12) Uani 1 1 d . . .
H12A H 0.3600 0.6894 0.1939 0.086 Uiso 1 1 calc R . .
H12B H 0.2584 0.6947 0.2443 0.086 Uiso 1 1 calc R . .
C13 C 0.5549(5) 0.7710(4) 0.28807(17) 0.0576(10) Uani 1 1 d . . .
H13A H 0.5520 0.8222 0.2592 0.069 Uiso 1 1 calc R . .
C14 C 0.6765(4) 0.8029(3) 0.33824(17) 0.0523(9) Uani 1 1 d . . .
C15 C 0.7907(5) 0.8971(4) 0.3342(2) 0.0717(12) Uani 1 1 d . . .
H15 H 0.7836 0.9383 0.3010 0.086 Uiso 1 1 calc R . .
C16 C 0.9117(6) 0.9293(4) 0.3780(3) 0.0858(16) Uani 1 1 d . . .
H16 H 0.9857 0.9926 0.3750 0.103 Uiso 1 1 calc R . .
C17 C 0.9234(4) 0.8674(4) 0.4267(2) 0.0710(12) Uani 1 1 d . . .
H17 H 1.0060 0.8893 0.4566 0.085 Uiso 1 1 calc R . .
C18 C 0.8145(4) 0.7734(3) 0.43191(17) 0.0536(9) Uani 1 1 d . . .
C19 C 0.6861(3) 0.7382(3) 0.38758(15) 0.0437(8) Uani 1 1 d . . .
C20 C 0.3103(4) 1.0118(4) 0.4631(2) 0.0730(12) Uani 1 1 d . . .
H20A H 0.3926 1.0431 0.4955 0.088 Uiso 1 1 calc R . .
H20B H 0.2269 1.0117 0.4819 0.088 Uiso 1 1 calc R . .
H20C H 0.3126 1.0629 0.4323 0.088 Uiso 1 1 calc R . .
C21 C 0.9503(4) 0.7223(5) 0.5193(2) 0.0842(14) Uani 1 1 d . . .
H21A H 0.9851 0.8069 0.5402 0.101 Uiso 1 1 calc R . .
H21B H 1.0173 0.6973 0.4943 0.101 Uiso 1 1 calc R . .
H21C H 0.9373 0.6725 0.5504 0.101 Uiso 1 1 calc R . .
C22 C 0.5446(4) 0.4698(3) 0.29205(16) 0.0488(8) Uani 1 1 d . . .
C23 C 0.8239(3) 1.0041(3) 0.12430(15) 0.0415(7) Uani 1 1 d . . .
C24 C 0.8126(4) 1.1062(3) 0.16790(17) 0.0502(8) Uani 1 1 d . . .
C25 C 0.8163(4) 1.2185(3) 0.15160(19) 0.0584(10) Uani 1 1 d . . .
H25 H 0.8112 1.2857 0.1817 0.070 Uiso 1 1 calc R . .
C26 C 0.8281(4) 1.2307(4) 0.0890(2) 0.0642(11) Uani 1 1 d . . .
H26 H 0.8280 1.3057 0.0775 0.077 Uiso 1 1 calc R . .
C27 C 0.8393(4) 1.1345(4) 0.04547(19) 0.0570(10) Uani 1 1 d . . .
H27 H 0.8451 1.1432 0.0041 0.068 Uiso 1 1 calc R . .
C28 C 0.8425(3) 1.0203(3) 0.06235(15) 0.0431(8) Uani 1 1 d . . .
C29 C 0.8485(3) 0.9188(3) 0.01455(15) 0.0451(8) Uani 1 1 d . . .
H29A H 0.8336 0.9274 -0.0274 0.054 Uiso 1 1 calc R . .
C30 C 0.8414(4) 0.7108(3) -0.02937(15) 0.0501(8) Uani 1 1 d . . .
H30A H 0.9198 0.6709 -0.0292 0.060 Uiso 1 1 calc R . .
H30B H 0.8285 0.7393 -0.0688 0.060 Uiso 1 1 calc R . .
C31 C 0.7066(4) 0.6192(4) -0.02469(16) 0.0564(9) Uani 1 1 d . . .
H31A H 0.6313 0.6621 -0.0209 0.068 Uiso 1 1 calc R . .
H31B H 0.6786 0.5571 -0.0636 0.068 Uiso 1 1 calc R . .
C32 C 0.7234(4) 0.5561(3) 0.03136(17) 0.0576(9) Uani 1 1 d . . .
H32A H 0.6373 0.4947 0.0293 0.069 Uiso 1 1 calc R . .
H32B H 0.7998 0.5143 0.0281 0.069 Uiso 1 1 calc R . .
C33 C 0.7687(5) 0.5775(4) 0.14669(18) 0.0607(10) Uani 1 1 d . . .
H33A H 0.8338 0.5246 0.1400 0.073 Uiso 1 1 calc R . .
H33B H 0.6779 0.5272 0.1494 0.073 Uiso 1 1 calc R . .
C34 C 0.8240(5) 0.6724(4) 0.20636(17) 0.0628(11) Uani 1 1 d . . .
H34A H 0.7516 0.7149 0.2175 0.075 Uiso 1 1 calc R . .
H34B H 0.8519 0.6342 0.2410 0.075 Uiso 1 1 calc R . .
C35 C 1.0485(4) 0.8154(3) 0.23998(15) 0.0523(9) Uani 1 1 d . . .
H35A H 1.0445 0.7959 0.2796 0.063 Uiso 1 1 calc R . .
C36 C 1.1672(4) 0.9053(3) 0.23432(15) 0.0510(9) Uani 1 1 d . . .
C37 C 1.2812(5) 0.9483(4) 0.28714(18) 0.0670(12) Uani 1 1 d . . .
H37 H 1.2731 0.9180 0.3239 0.080 Uiso 1 1 calc R . .
C38 C 1.3977(5) 1.0298(4) 0.2852(2) 0.0777(14) Uani 1 1 d . . .
H38 H 1.4700 1.0553 0.3203 0.093 Uiso 1 1 calc R . .
C39 C 1.4124(4) 1.0775(4) 0.23080(19) 0.0652(11) Uani 1 1 d . . .
H39 H 1.4947 1.1342 0.2298 0.078 Uiso 1 1 calc R . .
C40 C 1.3077(4) 1.0418(3) 0.17938(16) 0.0515(9) Uani 1 1 d . . .
C41 C 1.1805(3) 0.9532(3) 0.17845(15) 0.0445(8) Uani 1 1 d . . .
C42 C 0.8110(5) 1.1887(4) 0.2770(2) 0.0722(12) Uani 1 1 d . . .
H42A H 0.7376 1.2302 0.2674 0.087 Uiso 1 1 calc R . .
H42B H 0.9015 1.2437 0.2805 0.087 Uiso 1 1 calc R . .
H42C H 0.8036 1.1626 0.3163 0.087 Uiso 1 1 calc R . .
C43 C 1.4479(4) 1.1516(5) 0.1161(2) 0.0859(14) Uani 1 1 d . . .
H43A H 1.5207 1.1120 0.1293 0.103 Uiso 1 1 calc R . .
H43B H 1.4667 1.2331 0.1414 0.103 Uiso 1 1 calc R . .
H43C H 1.4461 1.1559 0.0722 0.103 Uiso 1 1 calc R . .
C44 C 1.0466(4) 0.6783(3) 0.08474(15) 0.0485(8) Uani 1 1 d . . .
N1 N 0.3732(3) 0.4482(3) 0.38956(13) 0.0447(7) Uani 1 1 d . . .
N2 N 0.2558(3) 0.4713(3) 0.26847(13) 0.0532(8) Uani 1 1 d . . .
H200 H 0.1787 0.4933 0.2818 0.064 Uiso 1 1 calc R . .
N3 N 0.4509(3) 0.6779(3) 0.28031(13) 0.0519(8) Uani 1 1 d . . .
N4 N 0.6231(4) 0.4261(3) 0.26807(17) 0.0726(10) Uani 1 1 d . . .
N5 N 0.9460(3) 0.7588(3) 0.19487(13) 0.0491(7) Uani 1 1 d . . .
N6 N 0.7537(3) 0.6426(3) 0.09319(13) 0.0491(7) Uani 1 1 d . . .
H600 H 0.6763 0.6743 0.0961 0.059 Uiso 1 1 calc R . .
N7 N 0.8729(3) 0.8156(3) 0.02478(11) 0.0403(6) Uani 1 1 d . . .
N8 N 1.1286(4) 0.6229(4) 0.07574(16) 0.0736(10) Uani 1 1 d . . .
O1 O 0.3201(2) 0.6691(2) 0.37630(9) 0.0433(5) Uani 1 1 d . . .
O2 O 0.5882(2) 0.6467(2) 0.39548(10) 0.0439(5) Uani 1 1 d . . .
O3 O 0.3088(3) 0.8923(2) 0.43358(12) 0.0655(7) Uani 1 1 d . . .
O4 O 0.8187(3) 0.7076(3) 0.47910(12) 0.0647(7) Uani 1 1 d . . .
O5 O 0.8133(2) 0.8975(2) 0.14133(10) 0.0421(5) Uani 1 1 d . . .
O6 O 1.0853(2) 0.9203(2) 0.12632(9) 0.0431(5) Uani 1 1 d . . .
O7 O 0.7966(3) 1.0832(3) 0.22686(12) 0.0683(8) Uani 1 1 d . . .
O8 O 1.3144(2) 1.0830(3) 0.12383(12) 0.0647(7) Uani 1 1 d . . .
Fe1 Fe 0.42419(5) 0.56438(4) 0.33540(2) 0.04038(16) Uani 1 1 d . . .
Fe2 Fe 0.92258(5) 0.78790(4) 0.110399(19) 0.03849(16) Uani 1 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
C1 0.0312(16) 0.055(2) 0.0422(18) 0.0087(16) 0.0072(13) 0.0110(14)
C2 0.0385(18) 0.061(2) 0.050(2) 0.0065(19) 0.0088(14) 0.0124(16)
C3 0.044(2) 0.078(3) 0.054(2) -0.015(2) 0.0104(16) 0.0073(19)
C4 0.049(2) 0.109(4) 0.0367(19) 0.009(2) 0.0085(15) 0.015(2)
C5 0.046(2) 0.089(3) 0.0427(19) 0.021(2) 0.0104(15) 0.015(2)
C6 0.0357(17) 0.062(2) 0.0414(18) 0.0167(17) 0.0075(13) 0.0085(16)
C7 0.0378(18) 0.059(2) 0.050(2) 0.0268(18) 0.0039(14) 0.0070(16)
C8 0.049(2) 0.044(2) 0.068(2) 0.0137(19) 0.0005(17) 0.0082(16)
C9 0.050(2) 0.048(2) 0.084(3) 0.005(2) -0.0061(19) 0.0032(18)
C10 0.059(2) 0.064(3) 0.063(2) -0.003(2) -0.0075(18) 0.018(2)
C11 0.081(3) 0.089(3) 0.041(2) 0.011(2) 0.0000(18) 0.037(3)
C12 0.096(3) 0.083(3) 0.052(2) 0.027(2) 0.010(2) 0.048(3)
C13 0.086(3) 0.056(3) 0.053(2) 0.030(2) 0.035(2) 0.037(2)
C14 0.072(2) 0.037(2) 0.056(2) 0.0121(17) 0.0314(19) 0.0159(18)
C15 0.099(4) 0.049(2) 0.071(3) 0.015(2) 0.041(3) 0.008(2)
C16 0.099(4) 0.048(3) 0.102(4) 0.002(3) 0.057(3) -0.013(2)
C17 0.064(3) 0.068(3) 0.067(3) 0.001(2) 0.026(2) -0.015(2)
C18 0.054(2) 0.045(2) 0.055(2) 0.0013(18) 0.0220(17) -0.0017(17)
C19 0.0473(19) 0.0386(19) 0.0487(19) 0.0085(16) 0.0202(15) 0.0109(15)
C20 0.064(3) 0.059(3) 0.094(3) 0.000(2) 0.018(2) 0.020(2)
C21 0.052(2) 0.115(4) 0.072(3) 0.013(3) -0.002(2) 0.002(3)
C22 0.052(2) 0.048(2) 0.0480(19) 0.0092(17) 0.0065(16) 0.0173(17)
C23 0.0327(16) 0.0408(19) 0.0536(19) 0.0150(16) 0.0086(13) 0.0098(14)
C24 0.050(2) 0.042(2) 0.063(2) 0.0100(18) 0.0178(16) 0.0146(16)
C25 0.060(2) 0.040(2) 0.078(3) 0.013(2) 0.0165(19) 0.0156(18)
C26 0.066(3) 0.043(2) 0.095(3) 0.028(2) 0.020(2) 0.0219(19)
C27 0.054(2) 0.057(3) 0.071(2) 0.032(2) 0.0169(18) 0.0180(18)
C28 0.0396(17) 0.0415(19) 0.0509(19) 0.0158(16) 0.0079(14) 0.0104(14)
C29 0.0407(18) 0.055(2) 0.0415(17) 0.0191(17) 0.0069(13) 0.0093(16)
C30 0.053(2) 0.055(2) 0.0399(18) 0.0054(17) 0.0074(14) 0.0101(17)
C31 0.059(2) 0.053(2) 0.047(2) 0.0020(18) 0.0041(16) 0.0012(18)
C32 0.059(2) 0.045(2) 0.063(2) -0.0001(19) 0.0141(18) 0.0055(18)
C33 0.079(3) 0.045(2) 0.064(2) 0.022(2) 0.026(2) 0.0081(19)
C34 0.082(3) 0.062(3) 0.055(2) 0.029(2) 0.030(2) 0.015(2)
C35 0.076(3) 0.056(2) 0.0336(17) 0.0143(17) 0.0105(17) 0.031(2)
C36 0.065(2) 0.049(2) 0.0399(18) 0.0086(17) 0.0001(15) 0.0232(19)
C37 0.093(3) 0.054(3) 0.048(2) 0.0065(19) -0.016(2) 0.027(2)
C38 0.088(3) 0.058(3) 0.069(3) 0.001(2) -0.036(2) 0.020(3)
C39 0.056(2) 0.053(2) 0.074(3) 0.006(2) -0.0170(19) 0.0075(19)
C40 0.053(2) 0.046(2) 0.056(2) 0.0106(18) -0.0025(16) 0.0180(17)
C41 0.050(2) 0.042(2) 0.0411(18) 0.0029(15) -0.0007(14) 0.0206(16)
C42 0.079(3) 0.068(3) 0.071(3) 0.002(2) 0.014(2) 0.031(2)
C43 0.058(3) 0.089(4) 0.105(4) 0.036(3) 0.003(2) -0.004(2)
C44 0.055(2) 0.051(2) 0.0415(18) 0.0109(17) 0.0088(15) 0.0149(18)
N1 0.0403(15) 0.0459(17) 0.0490(16) 0.0148(14) 0.0023(12) 0.0118(13)
N2 0.0573(18) 0.062(2) 0.0454(16) 0.0098(15) 0.0023(13) 0.0312(16)
N3 0.073(2) 0.059(2) 0.0396(15) 0.0193(15) 0.0201(14) 0.0370(18)
N4 0.085(3) 0.063(2) 0.083(2) 0.015(2) 0.030(2) 0.037(2)
N5 0.0653(19) 0.0473(18) 0.0452(16) 0.0175(14) 0.0198(14) 0.0235(15)
N6 0.0563(18) 0.0414(17) 0.0546(17) 0.0137(14) 0.0181(13) 0.0141(14)
N7 0.0380(14) 0.0453(17) 0.0370(14) 0.0088(13) 0.0081(11) 0.0072(12)
N8 0.082(2) 0.084(3) 0.066(2) 0.0065(19) 0.0138(17) 0.053(2)
O1 0.0478(13) 0.0505(14) 0.0377(12) 0.0117(11) 0.0097(9) 0.0216(11)
O2 0.0419(12) 0.0491(14) 0.0440(12) 0.0194(11) 0.0094(9) 0.0085(11)
O3 0.085(2) 0.0520(17) 0.0666(16) 0.0085(14) 0.0240(14) 0.0272(15)
O4 0.0455(14) 0.077(2) 0.0637(16) 0.0237(15) 0.0033(11) -0.0059(13)
O5 0.0487(13) 0.0384(13) 0.0459(12) 0.0135(10) 0.0165(10) 0.0162(10)
O6 0.0423(12) 0.0485(14) 0.0385(11) 0.0138(11) 0.0004(9) 0.0104(10)
O7 0.105(2) 0.0551(17) 0.0548(15) 0.0072(13) 0.0318(15) 0.0336(16)
O8 0.0407(14) 0.077(2) 0.0732(17) 0.0312(16) 0.0002(12) -0.0001(13)
Fe1 0.0449(3) 0.0427(3) 0.0382(3) 0.0119(2) 0.00768(19) 0.0171(2)
Fe2 0.0431(3) 0.0384(3) 0.0372(3) 0.0098(2) 0.00930(19) 0.0136(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
C1 O1 1.328(4) . ?
C1 C2 1.419(5) . ?
C1 C6 1.421(5) . ?
C2 C3 1.368(5) . ?
C2 O3 1.375(4) . ?
C3 C4 1.413(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.354(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.399(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.428(5) . ?
C7 N1 1.286(4) . ?
C7 H7A 0.9300 . ?
C8 N1 1.459(5) . ?
C8 C9 1.531(5) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.515(6) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 N2 1.486(5) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.496(6) . ?
C11 N2 1.504(5) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 N3 1.458(5) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 N3 1.280(5) . ?
C13 C14 1.446(5) . ?
C13 H13A 0.9300 . ?
C14 C19 1.407(5) . ?
C14 C15 1.405(5) . ?
C15 C16 1.363(7) . ?
C15 H15 0.9300 . ?
C16 C17 1.376(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.379(5) . ?
C17 H17 0.9300 . ?
C18 O4 1.373(4) . ?
C18 C19 1.421(5) . ?
C19 O2 1.315(4) . ?
C20 O3 1.395(5) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 O4 1.424(5) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 N4 1.133(4) . ?
C22 Fe1 1.974(4) . ?
C23 O5 1.317(4) . ?
C23 C24 1.399(5) . ?
C23 C28 1.420(4) . ?
C24 O7 1.374(4) . ?
C24 C25 1.380(5) . ?
C25 C26 1.409(5) . ?
C25 H25 0.9300 . ?
C26 C27 1.349(6) . ?
C26 H26 0.9300 . ?
C27 C28 1.416(5) . ?
C27 H27 0.9300 . ?
C28 C29 1.429(5) . ?
C29 N7 1.295(4) . ?
C29 H29A 0.9300 . ?
C30 N7 1.473(4) . ?
C30 C31 1.532(5) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.526(5) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 N6 1.476(4) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 N6 1.492(4) . ?
C33 C34 1.493(5) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 N5 1.463(5) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 N5 1.283(5) . ?
C35 C36 1.418(5) . ?
C35 H35A 0.9300 . ?
C36 C41 1.425(5) . ?
C36 C37 1.433(5) . ?
C37 C38 1.327(6) . ?
C37 H37 0.9300 . ?
C38 C39 1.396(6) . ?
C38 H38 0.9300 . ?
C39 C40 1.358(5) . ?
C39 H39 0.9300 . ?
C40 O8 1.374(4) . ?
C40 C41 1.428(5) . ?
C41 O6 1.316(4) . ?
C42 O7 1.442(5) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 O8 1.427(5) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 N8 1.135(4) . ?
C44 Fe2 1.975(4) . ?
N1 Fe1 1.952(3) . ?
N2 Fe1 2.022(3) . ?
N2 H200 0.9100 . ?
N3 Fe1 1.912(3) . ?
N5 Fe2 1.916(3) . ?
N6 Fe2 2.028(3) . ?
N6 H600 0.9100 . ?
N7 Fe2 1.959(2) . ?
O1 Fe1 1.903(2) . ?
O2 Fe1 1.893(2) . ?
O5 Fe2 1.897(2) . ?
O6 Fe2 1.904(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 C1 C2 119.9(3) . . ?
O1 C1 C6 122.6(3) . . ?
C2 C1 C6 117.4(3) . . ?
C3 C2 O3 124.3(4) . . ?
C3 C2 C1 121.1(4) . . ?
O3 C2 C1 114.6(3) . . ?
C2 C3 C4 120.1(4) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 120.3(3) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C5 C6 120.7(4) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C5 C6 C1 120.3(4) . . ?
C5 C6 C7 118.7(3) . . ?
C1 C6 C7 120.7(3) . . ?
N1 C7 C6 126.1(3) . . ?
N1 C7 H7A 116.9 . . ?
C6 C7 H7A 116.9 . . ?
N1 C8 C9 109.4(3) . . ?
N1 C8 H8A 109.8 . . ?
C9 C8 H8A 109.8 . . ?
N1 C8 H8B 109.8 . . ?
C9 C8 H8B 109.8 . . ?
H8A C8 H8B 108.2 . . ?
C10 C9 C8 114.8(3) . . ?
C10 C9 H9A 108.6 . . ?
C8 C9 H9A 108.6 . . ?
C10 C9 H9B 108.6 . . ?
C8 C9 H9B 108.6 . . ?
H9A C9 H9B 107.5 . . ?
N2 C10 C9 113.1(3) . . ?
N2 C10 H10A 109.0 . . ?
C9 C10 H10A 109.0 . . ?
N2 C10 H10B 109.0 . . ?
C9 C10 H10B 109.0 . . ?
H10A C10 H10B 107.8 . . ?
C12 C11 N2 107.0(3) . . ?
C12 C11 H11A 110.3 . . ?
N2 C11 H11A 110.3 . . ?
C12 C11 H11B 110.3 . . ?
N2 C11 H11B 110.3 . . ?
H11A C11 H11B 108.6 . . ?
N3 C12 C11 107.9(3) . . ?
N3 C12 H12A 110.1 . . ?
C11 C12 H12A 110.1 . . ?
N3 C12 H12B 110.1 . . ?
C11 C12 H12B 110.1 . . ?
H12A C12 H12B 108.4 . . ?
N3 C13 C14 125.2(3) . . ?
N3 C13 H13A 117.4 . . ?
C14 C13 H13A 117.4 . . ?
C19 C14 C15 120.2(4) . . ?
C19 C14 C13 122.1(3) . . ?
C15 C14 C13 117.5(3) . . ?
C16 C15 C14 121.3(4) . . ?
C16 C15 H15 119.3 . . ?
C14 C15 H15 119.3 . . ?
C15 C16 C17 119.5(4) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
C16 C17 C18 121.0(4) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 H17 119.5 . . ?
O4 C18 C17 124.2(4) . . ?
O4 C18 C19 114.7(3) . . ?
C17 C18 C19 121.1(4) . . ?
O2 C19 C14 125.8(3) . . ?
O2 C19 C18 117.3(3) . . ?
C14 C19 C18 116.9(3) . . ?
O3 C20 H20A 109.5 . . ?
O3 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
O3 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O4 C21 H21A 109.5 . . ?
O4 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O4 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N4 C22 Fe1 173.2(4) . . ?
O5 C23 C24 119.5(3) . . ?
O5 C23 C28 122.9(3) . . ?
C24 C23 C28 117.6(3) . . ?
O7 C24 C25 124.3(3) . . ?
O7 C24 C23 113.9(3) . . ?
C25 C24 C23 121.8(3) . . ?
C24 C25 C26 119.5(4) . . ?
C24 C25 H25 120.3 . . ?
C26 C25 H25 120.3 . . ?
C27 C26 C25 120.5(4) . . ?
C27 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C26 C27 C28 120.5(3) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 H27 119.7 . . ?
C27 C28 C23 119.9(3) . . ?
C27 C28 C29 119.1(3) . . ?
C23 C28 C29 120.6(3) . . ?
N7 C29 C28 125.4(3) . . ?
N7 C29 H29A 117.3 . . ?
C28 C29 H29A 117.3 . . ?
N7 C30 C31 109.5(3) . . ?
N7 C30 H30A 109.8 . . ?
C31 C30 H30A 109.8 . . ?
N7 C30 H30B 109.8 . . ?
C31 C30 H30B 109.8 . . ?
H30A C30 H30B 108.2 . . ?
C32 C31 C30 113.5(3) . . ?
C32 C31 H31A 108.9 . . ?
C30 C31 H31A 108.9 . . ?
C32 C31 H31B 108.9 . . ?
C30 C31 H31B 108.9 . . ?
H31A C31 H31B 107.7 . . ?
N6 C32 C31 112.8(3) . . ?
N6 C32 H32A 109.0 . . ?
C31 C32 H32A 109.0 . . ?
N6 C32 H32B 109.0 . . ?
C31 C32 H32B 109.0 . . ?
H32A C32 H32B 107.8 . . ?
N6 C33 C34 107.8(3) . . ?
N6 C33 H33A 110.2 . . ?
C34 C33 H33A 110.2 . . ?
N6 C33 H33B 110.2 . . ?
C34 C33 H33B 110.2 . . ?
H33A C33 H33B 108.5 . . ?
N5 C34 C33 107.4(3) . . ?
N5 C34 H34A 110.2 . . ?
C33 C34 H34A 110.2 . . ?
N5 C34 H34B 110.2 . . ?
C33 C34 H34B 110.2 . . ?
H34A C34 H34B 108.5 . . ?
N5 C35 C36 125.3(3) . . ?
N5 C35 H35A 117.4 . . ?
C36 C35 H35A 117.4 . . ?
C35 C36 C41 123.5(3) . . ?
C35 C36 C37 118.1(3) . . ?
C41 C36 C37 118.4(4) . . ?
C38 C37 C36 122.1(4) . . ?
C38 C37 H37 119.0 . . ?
C36 C37 H37 119.0 . . ?
C37 C38 C39 120.2(4) . . ?
C37 C38 H38 119.9 . . ?
C39 C38 H38 119.9 . . ?
C40 C39 C38 120.7(4) . . ?
C40 C39 H39 119.7 . . ?
C38 C39 H39 119.7 . . ?
C39 C40 O8 124.3(4) . . ?
C39 C40 C41 121.5(3) . . ?
O8 C40 C41 114.1(3) . . ?
O6 C41 C36 124.6(3) . . ?
O6 C41 C40 118.3(3) . . ?
C36 C41 C40 117.1(3) . . ?
O7 C42 H42A 109.5 . . ?
O7 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
O7 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O8 C43 H43A 109.5 . . ?
O8 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
O8 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N8 C44 Fe2 172.3(3) . . ?
C7 N1 C8 117.4(3) . . ?
C7 N1 Fe1 122.9(3) . . ?
C8 N1 Fe1 119.2(2) . . ?
C10 N2 C11 110.7(3) . . ?
C10 N2 Fe1 119.0(2) . . ?
C11 N2 Fe1 107.0(2) . . ?
C10 N2 H200 106.5 . . ?
C11 N2 H200 106.5 . . ?
Fe1 N2 H200 106.5 . . ?
C13 N3 C12 121.1(3) . . ?
C13 N3 Fe1 126.1(3) . . ?
C12 N3 Fe1 112.5(3) . . ?
C35 N5 C34 121.1(3) . . ?
C35 N5 Fe2 125.9(3) . . ?
C34 N5 Fe2 112.7(2) . . ?
C32 N6 C33 111.2(3) . . ?
C32 N6 Fe2 118.6(2) . . ?
C33 N6 Fe2 107.0(2) . . ?
C32 N6 H600 106.5 . . ?
C33 N6 H600 106.5 . . ?
Fe2 N6 H600 106.5 . . ?
C29 N7 C30 118.1(3) . . ?
C29 N7 Fe2 122.4(2) . . ?
C30 N7 Fe2 118.9(2) . . ?
C1 O1 Fe1 121.29(19) . . ?
C19 O2 Fe1 125.1(2) . . ?
C2 O3 C20 117.7(3) . . ?
C18 O4 C21 118.4(3) . . ?
C23 O5 Fe2 120.62(18) . . ?
C41 O6 Fe2 125.1(2) . . ?
C24 O7 C42 116.5(3) . . ?
C40 O8 C43 117.4(3) . . ?
O2 Fe1 O1 89.91(10) . . ?
O2 Fe1 N3 94.82(12) . . ?
O1 Fe1 N3 85.64(10) . . ?
O2 Fe1 N1 90.36(10) . . ?
O1 Fe1 N1 90.04(11) . . ?
N3 Fe1 N1 173.23(12) . . ?
O2 Fe1 C22 87.13(12) . . ?
O1 Fe1 C22 174.61(13) . . ?
N3 Fe1 C22 90.13(13) . . ?
N1 Fe1 C22 94.48(13) . . ?
O2 Fe1 N2 176.77(11) . . ?
O1 Fe1 N2 93.29(11) . . ?
N3 Fe1 N2 84.99(13) . . ?
N1 Fe1 N2 90.08(12) . . ?
C22 Fe1 N2 89.65(13) . . ?
O5 Fe2 O6 90.31(10) . . ?
O5 Fe2 N5 85.06(10) . . ?
O6 Fe2 N5 94.89(11) . . ?
O5 Fe2 N7 89.76(10) . . ?
O6 Fe2 N7 90.37(10) . . ?
N5 Fe2 N7 172.63(11) . . ?
O5 Fe2 C44 175.45(12) . . ?
O6 Fe2 C44 87.17(13) . . ?
N5 Fe2 C44 91.37(12) . . ?
N7 Fe2 C44 94.04(12) . . ?
O5 Fe2 N6 91.63(11) . . ?
O6 Fe2 N6 177.98(10) . . ?
N5 Fe2 N6 84.72(12) . . ?
N7 Fe2 N6 90.20(11) . . ?
C44 Fe2 N6 90.86(13) . . ?

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
O1 C1 C2 C3 176.6(3) . . . . ?
C6 C1 C2 C3 -1.2(5) . . . . ?
O1 C1 C2 O3 -4.2(4) . . . . ?
C6 C1 C2 O3 178.1(3) . . . . ?
O3 C2 C3 C4 179.6(3) . . . . ?
C1 C2 C3 C4 -1.2(5) . . . . ?
C2 C3 C4 C5 1.5(5) . . . . ?
C3 C4 C5 C6 0.8(6) . . . . ?
C4 C5 C6 C1 -3.3(5) . . . . ?
C4 C5 C6 C7 -177.5(3) . . . . ?
O1 C1 C6 C5 -174.3(3) . . . . ?
C2 C1 C6 C5 3.4(5) . . . . ?
O1 C1 C6 C7 -0.1(5) . . . . ?
C2 C1 C6 C7 177.6(3) . . . . ?
C5 C6 C7 N1 -169.3(3) . . . . ?
C1 C6 C7 N1 16.5(5) . . . . ?
N1 C8 C9 C10 66.0(4) . . . . ?
C8 C9 C10 N2 -61.1(4) . . . . ?
N2 C11 C12 N3 49.3(4) . . . . ?
N3 C13 C14 C19 -5.6(5) . . . . ?
N3 C13 C14 C15 170.5(4) . . . . ?
C19 C14 C15 C16 -1.0(6) . . . . ?
C13 C14 C15 C16 -177.2(4) . . . . ?
C14 C15 C16 C17 0.9(7) . . . . ?
C15 C16 C17 C18 -0.1(7) . . . . ?
C16 C17 C18 O4 179.9(4) . . . . ?
C16 C17 C18 C19 -0.6(6) . . . . ?
C15 C14 C19 O2 -178.2(3) . . . . ?
C13 C14 C19 O2 -2.2(5) . . . . ?
C15 C14 C19 C18 0.2(5) . . . . ?
C13 C14 C19 C18 176.2(3) . . . . ?
O4 C18 C19 O2 -1.3(4) . . . . ?
C17 C18 C19 O2 179.2(3) . . . . ?
O4 C18 C19 C14 -180.0(3) . . . . ?
C17 C18 C19 C14 0.6(5) . . . . ?
O5 C23 C24 O7 2.5(4) . . . . ?
C28 C23 C24 O7 -179.2(3) . . . . ?
O5 C23 C24 C25 -176.9(3) . . . . ?
C28 C23 C24 C25 1.3(5) . . . . ?
O7 C24 C25 C26 -177.7(3) . . . . ?
C23 C24 C25 C26 1.7(6) . . . . ?
C24 C25 C26 C27 -1.7(6) . . . . ?
C25 C26 C27 C28 -1.3(6) . . . . ?
C26 C27 C28 C23 4.4(5) . . . . ?
C26 C27 C28 C29 177.4(3) . . . . ?
O5 C23 C28 C27 173.9(3) . . . . ?
C24 C23 C28 C27 -4.3(5) . . . . ?
O5 C23 C28 C29 1.0(5) . . . . ?
C24 C23 C28 C29 -177.2(3) . . . . ?
C27 C28 C29 N7 169.1(3) . . . . ?
C23 C28 C29 N7 -18.0(5) . . . . ?
N7 C30 C31 C32 -67.2(4) . . . . ?
C30 C31 C32 N6 63.7(4) . . . . ?
N6 C33 C34 N5 -49.2(4) . . . . ?
N5 C35 C36 C41 6.5(6) . . . . ?
N5 C35 C36 C37 -172.1(4) . . . . ?
C35 C36 C37 C38 178.2(4) . . . . ?
C41 C36 C37 C38 -0.5(6) . . . . ?
C36 C37 C38 C39 0.4(7) . . . . ?
C37 C38 C39 C40 0.4(7) . . . . ?
C38 C39 C40 O8 -179.1(4) . . . . ?
C38 C39 C40 C41 -1.2(6) . . . . ?
C35 C36 C41 O6 0.2(5) . . . . ?
C37 C36 C41 O6 178.8(3) . . . . ?
C35 C36 C41 C40 -178.8(3) . . . . ?
C37 C36 C41 C40 -0.3(5) . . . . ?
C39 C40 C41 O6 -178.0(3) . . . . ?
O8 C40 C41 O6 0.1(4) . . . . ?
C39 C40 C41 C36 1.1(5) . . . . ?
O8 C40 C41 C36 179.2(3) . . . . ?
C6 C7 N1 C8 -166.5(3) . . . . ?
C6 C7 N1 Fe1 5.3(4) . . . . ?
C9 C8 N1 C7 106.4(3) . . . . ?
C9 C8 N1 Fe1 -65.7(3) . . . . ?
C9 C10 N2 C11 177.8(3) . . . . ?
C9 C10 N2 Fe1 53.3(4) . . . . ?
C12 C11 N2 C10 -170.3(3) . . . . ?
C12 C11 N2 Fe1 -39.2(4) . . . . ?
C14 C13 N3 C12 177.9(3) . . . . ?
C14 C13 N3 Fe1 4.2(5) . . . . ?
C11 C12 N3 C13 148.9(4) . . . . ?
C11 C12 N3 Fe1 -36.6(4) . . . . ?
C36 C35 N5 C34 -176.4(3) . . . . ?
C36 C35 N5 Fe2 -3.7(5) . . . . ?
C33 C34 N5 C35 -149.9(3) . . . . ?
C33 C34 N5 Fe2 36.5(4) . . . . ?
C31 C32 N6 C33 179.8(3) . . . . ?
C31 C32 N6 Fe2 -55.6(4) . . . . ?
C34 C33 N6 C32 170.1(3) . . . . ?
C34 C33 N6 Fe2 39.2(3) . . . . ?
C28 C29 N7 C30 165.3(3) . . . . ?
C28 C29 N7 Fe2 -5.4(4) . . . . ?
C31 C30 N7 C29 -105.6(3) . . . . ?
C31 C30 N7 Fe2 65.4(3) . . . . ?
C2 C1 O1 Fe1 146.6(2) . . . . ?
C6 C1 O1 Fe1 -35.7(4) . . . . ?
C14 C19 O2 Fe1 10.3(4) . . . . ?
C18 C19 O2 Fe1 -168.2(2) . . . . ?
C3 C2 O3 C20 4.6(5) . . . . ?
C1 C2 O3 C20 -174.6(3) . . . . ?
C17 C18 O4 C21 -10.8(6) . . . . ?
C19 C18 O4 C21 169.8(4) . . . . ?
C24 C23 O5 Fe2 -144.7(2) . . . . ?
C28 C23 O5 Fe2 37.1(4) . . . . ?
C36 C41 O6 Fe2 -8.6(4) . . . . ?
C40 C41 O6 Fe2 170.4(2) . . . . ?
C25 C24 O7 C42 -11.9(5) . . . . ?
C23 C24 O7 C42 168.7(3) . . . . ?
C39 C40 O8 C43 10.6(6) . . . . ?
C41 C40 O8 C43 -167.5(4) . . . . ?
C19 O2 Fe1 O1 -94.7(2) . . . . ?
C19 O2 Fe1 N3 -9.1(3) . . . . ?
C19 O2 Fe1 N1 175.2(3) . . . . ?
C19 O2 Fe1 C22 80.7(3) . . . . ?
C19 O2 Fe1 N2 77.4(19) . . . . ?
C1 O1 Fe1 O2 -46.8(2) . . . . ?
C1 O1 Fe1 N3 -141.7(3) . . . . ?
C1 O1 Fe1 N1 43.5(2) . . . . ?
C1 O1 Fe1 C22 -103.4(12) . . . . ?
C1 O1 Fe1 N2 133.6(2) . . . . ?
C13 N3 Fe1 O2 2.2(3) . . . . ?
C12 N3 Fe1 O2 -171.9(2) . . . . ?
C13 N3 Fe1 O1 91.7(3) . . . . ?
C12 N3 Fe1 O1 -82.4(2) . . . . ?
C13 N3 Fe1 N1 142.1(10) . . . . ?
C12 N3 Fe1 N1 -32.0(12) . . . . ?
C13 N3 Fe1 C22 -84.9(3) . . . . ?
C12 N3 Fe1 C22 100.9(3) . . . . ?
C13 N3 Fe1 N2 -174.6(3) . . . . ?
C12 N3 Fe1 N2 11.3(2) . . . . ?
C7 N1 Fe1 O2 61.0(3) . . . . ?
C8 N1 Fe1 O2 -127.4(2) . . . . ?
C7 N1 Fe1 O1 -28.9(3) . . . . ?
C8 N1 Fe1 O1 142.7(2) . . . . ?
C7 N1 Fe1 N3 -79.1(11) . . . . ?
C8 N1 Fe1 N3 92.5(11) . . . . ?
C7 N1 Fe1 C22 148.1(3) . . . . ?
C8 N1 Fe1 C22 -40.2(2) . . . . ?
C7 N1 Fe1 N2 -122.2(3) . . . . ?
C8 N1 Fe1 N2 49.4(2) . . . . ?
N4 C22 Fe1 O2 -44(3) . . . . ?
N4 C22 Fe1 O1 13(4) . . . . ?
N4 C22 Fe1 N3 51(3) . . . . ?
N4 C22 Fe1 N1 -134(3) . . . . ?
N4 C22 Fe1 N2 136(3) . . . . ?
C10 N2 Fe1 O2 56(2) . . . . ?
C11 N2 Fe1 O2 -70.7(19) . . . . ?
C10 N2 Fe1 O1 -132.3(3) . . . . ?
C11 N2 Fe1 O1 101.4(2) . . . . ?
C10 N2 Fe1 N3 142.4(3) . . . . ?
C11 N2 Fe1 N3 16.1(2) . . . . ?
C10 N2 Fe1 N1 -42.2(3) . . . . ?
C11 N2 Fe1 N1 -168.5(2) . . . . ?
C10 N2 Fe1 C22 52.2(3) . . . . ?
C11 N2 Fe1 C22 -74.0(2) . . . . ?
C23 O5 Fe2 O6 44.6(2) . . . . ?
C23 O5 Fe2 N5 139.5(2) . . . . ?
C23 O5 Fe2 N7 -45.8(2) . . . . ?
C23 O5 Fe2 C44 100.9(15) . . . . ?
C23 O5 Fe2 N6 -136.0(2) . . . . ?
C41 O6 Fe2 O5 93.9(2) . . . . ?
C41 O6 Fe2 N5 8.8(3) . . . . ?
C41 O6 Fe2 N7 -176.4(2) . . . . ?
C41 O6 Fe2 C44 -82.3(3) . . . . ?
C41 O6 Fe2 N6 -70(3) . . . . ?
C35 N5 Fe2 O5 -92.8(3) . . . . ?
C34 N5 Fe2 O5 80.5(2) . . . . ?
C35 N5 Fe2 O6 -2.9(3) . . . . ?
C34 N5 Fe2 O6 170.4(2) . . . . ?
C35 N5 Fe2 N7 -138.2(9) . . . . ?
C34 N5 Fe2 N7 35.0(10) . . . . ?
C35 N5 Fe2 C44 84.4(3) . . . . ?
C34 N5 Fe2 C44 -102.4(3) . . . . ?
C35 N5 Fe2 N6 175.1(3) . . . . ?
C34 N5 Fe2 N6 -11.6(2) . . . . ?
C29 N7 Fe2 O5 30.6(3) . . . . ?
C30 N7 Fe2 O5 -140.1(2) . . . . ?
C29 N7 Fe2 O6 -59.7(3) . . . . ?
C30 N7 Fe2 O6 129.6(2) . . . . ?
C29 N7 Fe2 N5 75.8(10) . . . . ?
C30 N7 Fe2 N5 -94.8(10) . . . . ?
C29 N7 Fe2 C44 -146.9(3) . . . . ?
C30 N7 Fe2 C44 42.4(2) . . . . ?
C29 N7 Fe2 N6 122.2(3) . . . . ?
C30 N7 Fe2 N6 -48.5(2) . . . . ?
N8 C44 Fe2 O5 -14(4) . . . . ?
N8 C44 Fe2 O6 43(3) . . . . ?
N8 C44 Fe2 N5 -52(3) . . . . ?
N8 C44 Fe2 N7 133(3) . . . . ?
N8 C44 Fe2 N6 -137(3) . . . . ?
C32 N6 Fe2 O5 132.7(2) . . . . ?
C33 N6 Fe2 O5 -100.6(2) . . . . ?
C32 N6 Fe2 O6 -63(3) . . . . ?
C33 N6 Fe2 O6 63(3) . . . . ?
C32 N6 Fe2 N5 -142.4(3) . . . . ?
C33 N6 Fe2 N5 -15.7(2) . . . . ?
C32 N6 Fe2 N7 42.9(3) . . . . ?
C33 N6 Fe2 N7 169.6(2) . . . . ?
C32 N6 Fe2 C44 -51.1(3) . . . . ?
C33 N6 Fe2 C44 75.6(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.965
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.965
_refine_diff_density_max         0.527
_refine_diff_density_min         -0.761
_refine_diff_density_rms         0.154