# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2010

data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222

_publ_contact_author_name        'Masahiko Iyoda'
_publ_contact_author_email       IYODA@TMU.AC.JP

_publ_section_title              
;
Structural, electronic and magnetic properties of
Cu(II) complexes of 2-substituted tropones bearing ferrocenyl group
at 5-position
;
loop_
_publ_author_name
'Masahiko Iyoda'
'Tomoshi Aono'
'Toshiaki Enoki'
'Eigo Isomura'
'Yoshihiro Miyake'
'Hitoshi Miyasaka'
;
A.Miyazaki
;
'Tohru Nishinaga'
'Hiroyuki Otani'
'Sayaka Watanabe'

# Attachment '124567.cif'

# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2009

data_1
_database_code_depnum_ccdc_archive 'CCDC 737286'
#TrackingRef '124567.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C41 H42 Cu F6 Fe2 O13 S2'
_chemical_formula_weight         1096.11

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
Cu Cu 0.3201 1.2651 '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                   13.924(3)
_cell_length_b                   15.246(3)
_cell_length_c                   11.486(5)
_cell_angle_alpha                105.98(2)
_cell_angle_beta                 92.31(2)
_cell_angle_gamma                105.50(2)
_cell_volume                     2241.9(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       prism
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1118
_exptl_absorpt_coefficient_mu    1.289
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_correction_T_min  0.5117
_exptl_absorpt_correction_T_max  0.6983
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10780
_diffrn_reflns_av_R_equivalents  0.0236
_diffrn_reflns_av_sigmaI/netI    0.0150
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_theta_min         2.55
_diffrn_reflns_theta_max         27.52
_reflns_number_total             10267
_reflns_number_gt                8420
_reflns_threshold_expression     >2sigma(I)

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

_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^)+(0.1000P)^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         10267
_refine_ls_number_parameters     586
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0907
_refine_ls_R_factor_gt           0.0750
_refine_ls_wR_factor_ref         0.2574
_refine_ls_wR_factor_gt          0.2468
_refine_ls_goodness_of_fit_ref   2.148
_refine_ls_restrained_S_all      2.148
_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 0.1107(3) -0.1396(3) 0.8531(3) 0.0356(8) Uani 1 1 d . . .
C2 C 0.1172(3) -0.0680(3) 0.9692(4) 0.0365(8) Uani 1 1 d . . .
C3 C 0.0735(3) -0.0799(3) 1.0705(4) 0.0402(8) Uani 1 1 d . . .
H1 H 0.0839 -0.0225 1.1351 0.048 Uiso 1 1 calc R . .
C4 C 0.0159(3) -0.1620(3) 1.0964(4) 0.0381(8) Uani 1 1 d . . .
H2 H -0.0018 -0.1518 1.1770 0.046 Uiso 1 1 calc R . .
C5 C -0.0190(3) -0.2558(3) 1.0219(4) 0.0338(7) Uani 1 1 d . . .
C6 C -0.0008(3) -0.2856(3) 0.8994(4) 0.0397(8) Uani 1 1 d . . .
H3 H -0.0311 -0.3514 0.8593 0.048 Uiso 1 1 calc R . .
C7 C 0.0523(3) -0.2372(3) 0.8284(4) 0.0395(8) Uani 1 1 d . . .
H4 H 0.0505 -0.2752 0.7470 0.047 Uiso 1 1 calc R . .
C8 C -0.0747(3) -0.3288(3) 1.0734(3) 0.0365(8) Uani 1 1 d . . .
C9 C -0.1308(3) -0.3149(3) 1.1769(4) 0.0437(9) Uani 1 1 d . . .
H5 H -0.1382 -0.2562 1.2254 0.052 Uiso 1 1 calc R . .
C10 C -0.1733(4) -0.4075(4) 1.1921(4) 0.0521(12) Uani 1 1 d . . .
H6 H -0.2141 -0.4200 1.2533 0.063 Uiso 1 1 calc R . .
C11 C -0.1454(4) -0.4761(3) 1.1033(5) 0.0511(12) Uani 1 1 d . . .
H7 H -0.1637 -0.5426 1.0940 0.061 Uiso 1 1 calc R . .
C12 C -0.0844(3) -0.4287(3) 1.0287(4) 0.0426(9) Uani 1 1 d . . .
H8 H -0.0552 -0.4584 0.9610 0.051 Uiso 1 1 calc R . .
C13 C -0.2729(3) -0.3609(4) 0.8863(4) 0.0467(10) Uani 1 1 d . . .
H9 H -0.2351 -0.3144 0.8521 0.056 Uiso 1 1 calc R . .
C14 C -0.3282(3) -0.3424(3) 0.9877(5) 0.0467(10) Uani 1 1 d . . .
H10 H -0.3333 -0.2818 1.0332 0.056 Uiso 1 1 calc R . .
C15 C -0.3747(3) -0.4315(3) 1.0081(5) 0.0505(11) Uani 1 1 d . . .
H11 H -0.4164 -0.4410 1.0696 0.061 Uiso 1 1 calc R . .
C16 C -0.3474(4) -0.5033(3) 0.9202(5) 0.0537(12) Uani 1 1 d . . .
H12 H -0.3681 -0.5695 0.9122 0.064 Uiso 1 1 calc R . .
C17 C -0.2833(4) -0.4588(4) 0.8454(4) 0.0533(12) Uani 1 1 d . . .
H13 H -0.2533 -0.4901 0.7798 0.064 Uiso 1 1 calc R . .
Fe1 Fe -0.22177(4) -0.40578(4) 1.02272(5) 0.03215(18) Uani 1 1 d . . .
O1 O 0.1581(2) -0.1164(2) 0.7698(3) 0.0425(7) Uani 1 1 d . . .
O2 O 0.1756(3) 0.0182(2) 0.9664(3) 0.0473(7) Uani 1 1 d . . .
C18 C 0.1985(4) 0.0976(3) 1.0765(5) 0.0580(13) Uani 1 1 d . . .
H14 H 0.2410 0.1545 1.0604 0.087 Uiso 1 1 calc R . .
H15 H 0.2340 0.0827 1.1406 0.087 Uiso 1 1 calc R . .
H16 H 0.1359 0.1094 1.1033 0.087 Uiso 1 1 calc R . .
Cu1 Cu 0.24000(4) 0.00875(4) 0.77508(4) 0.03914(18) Uani 1 1 d . . .
C19 C 0.3762(3) 0.1468(3) 0.6883(4) 0.0363(8) Uani 1 1 d . . .
C20 C 0.3646(3) 0.0696(3) 0.5772(3) 0.0343(7) Uani 1 1 d . . .
C21 C 0.4183(3) 0.0712(3) 0.4791(4) 0.0414(9) Uani 1 1 d . . .
H17 H 0.4000 0.0126 0.4154 0.050 Uiso 1 1 calc R . .
C22 C 0.4942(3) 0.1423(3) 0.4558(4) 0.0428(9) Uani 1 1 d . . .
H18 H 0.5200 0.1233 0.3805 0.051 Uiso 1 1 calc R . .
C23 C 0.5382(3) 0.2359(3) 0.5240(4) 0.0353(8) Uani 1 1 d . . .
C24 C 0.5097(4) 0.2775(3) 0.6380(4) 0.0458(10) Uani 1 1 d . . .
H19 H 0.5432 0.3435 0.6728 0.055 Uiso 1 1 calc R . .
C25 C 0.4429(4) 0.2397(3) 0.7067(4) 0.0489(10) Uani 1 1 d . . .
H20 H 0.4400 0.2840 0.7820 0.059 Uiso 1 1 calc R . .
C26 C 0.6195(3) 0.2970(3) 0.4789(4) 0.0404(9) Uani 1 1 d . . .
C27 C 0.6586(3) 0.3989(3) 0.5259(4) 0.0458(10) Uani 1 1 d . . .
H21 H 0.6370 0.4383 0.5928 0.055 Uiso 1 1 calc R . .
C28 C 0.7345(4) 0.4309(4) 0.4567(5) 0.0576(13) Uani 1 1 d . . .
H22 H 0.7720 0.4953 0.4680 0.069 Uiso 1 1 calc R . .
C29 C 0.7448(4) 0.3506(4) 0.3679(6) 0.0597(13) Uani 1 1 d . . .
H23 H 0.7915 0.3516 0.3099 0.072 Uiso 1 1 calc R . .
C30 C 0.6738(3) 0.2673(4) 0.3790(5) 0.0484(10) Uani 1 1 d . . .
H24 H 0.6642 0.2037 0.3294 0.058 Uiso 1 1 calc R . .
C31 C 0.4708(4) 0.3965(5) 0.3377(5) 0.0648(15) Uani 1 1 d . . .
H25 H 0.4359 0.4166 0.4047 0.078 Uiso 1 1 calc R . .
C32 C 0.5473(5) 0.4559(4) 0.2918(6) 0.0646(14) Uani 1 1 d . . .
H26 H 0.5726 0.5233 0.3220 0.077 Uiso 1 1 calc R . .
C33 C 0.5790(4) 0.3956(4) 0.1925(5) 0.0606(13) Uani 1 1 d . . .
H27 H 0.6301 0.4160 0.1453 0.073 Uiso 1 1 calc R . .
C34 C 0.5232(4) 0.3025(5) 0.1761(5) 0.0600(13) Uani 1 1 d . . .
H28 H 0.5288 0.2480 0.1155 0.072 Uiso 1 1 calc R . .
C35 C 0.4570(4) 0.3028(5) 0.2647(5) 0.0638(15) Uani 1 1 d . . .
H29 H 0.4100 0.2479 0.2739 0.077 Uiso 1 1 calc R . .
Fe2 Fe 0.60138(4) 0.35983(4) 0.34778(5) 0.03801(19) Uani 1 1 d . . .
O3 O 0.3247(2) 0.1327(2) 0.7733(3) 0.0449(7) Uani 1 1 d . . .
O4 O 0.2939(2) -0.0088(2) 0.5816(3) 0.0420(6) Uani 1 1 d . . .
C36 C 0.2533(4) -0.0875(3) 0.4739(5) 0.0543(11) Uani 1 1 d . . .
H30 H 0.2029 -0.1376 0.4945 0.081 Uiso 1 1 calc R . .
H31 H 0.3074 -0.1126 0.4401 0.081 Uiso 1 1 calc R . .
H32 H 0.2219 -0.0659 0.4133 0.081 Uiso 1 1 calc R . .
O5 O 0.1216(3) 0.0392(3) 0.7172(3) 0.0522(8) Uani 1 1 d . . .
H39 H 0.0575 -0.0067 0.7007 0.078 Uiso 1 1 calc R . .
H40 H 0.1285 0.0999 0.7057 0.078 Uiso 1 1 calc R . .
O6 O 0.3587(3) -0.0209(3) 0.8308(4) 0.0698(12) Uani 1 1 d . . .
H41 H 0.3526 -0.0815 0.8420 0.105 Uiso 1 1 calc R . .
H42 H 0.4226 0.0253 0.8467 0.105 Uiso 1 1 calc R . .
S1 S -0.10354(11) -0.13623(9) 0.54697(11) 0.0534(3) Uani 1 1 d . . .
O7 O -0.0280(4) -0.1752(4) 0.4813(5) 0.0912(15) Uani 1 1 d . . .
O8 O -0.1557(4) -0.1040(6) 0.4722(7) 0.130(3) Uani 1 1 d . . .
O9 O -0.0624(4) -0.0821(4) 0.6716(4) 0.0896(15) Uani 1 1 d . . .
C37 C -0.1970(4) -0.2401(4) 0.5641(5) 0.0595(12) Uani 1 1 d . . .
F1 F -0.2308(6) -0.3035(4) 0.4656(5) 0.175(4) Uani 1 1 d . . .
F2 F -0.1599(6) -0.2796(5) 0.6355(7) 0.173(3) Uani 1 1 d . . .
F3 F -0.2636(4) -0.2110(5) 0.6262(6) 0.142(2) Uani 1 1 d . . .
S2 S 0.62817(10) 0.10010(11) 0.88088(14) 0.0617(4) Uani 1 1 d . . .
O10 O 0.6938(6) 0.0443(5) 0.8180(7) 0.131(2) Uani 1 1 d . . .
O11 O 0.5444(5) 0.0691(5) 0.7899(6) 0.115(2) Uani 1 1 d . . .
O12 O 0.6296(9) 0.1046(6) 1.0027(7) 0.173(4) Uani 1 1 d . . .
C38 C 0.6946(6) 0.2193(5) 0.8862(8) 0.0804(19) Uani 1 1 d . . .
F4 F 0.6904(5) 0.2284(4) 0.7707(5) 0.127(2) Uani 1 1 d . . .
F5 F 0.7824(6) 0.2444(6) 0.9302(11) 0.237(6) Uani 1 1 d . . .
F6 F 0.6416(7) 0.2750(4) 0.9299(6) 0.161(3) Uani 1 1 d . . .
C39 C 0.0550(4) -0.4253(4) 0.3473(5) 0.0551(12) Uani 1 1 d . . .
C40 C 0.0125(6) -0.3830(5) 0.4570(6) 0.0761(17) Uani 1 1 d . . .
H33 H -0.0301 -0.4339 0.4847 0.114 Uiso 1 1 calc R . .
H34 H -0.0277 -0.3439 0.4376 0.114 Uiso 1 1 calc R . .
H35 H 0.0672 -0.3430 0.5218 0.114 Uiso 1 1 calc R . .
C41 C 0.1222(5) -0.3584(5) 0.2932(7) 0.0749(17) Uani 1 1 d . . .
H36 H 0.1453 -0.3946 0.2210 0.112 Uiso 1 1 calc R . .
H37 H 0.1802 -0.3183 0.3532 0.112 Uiso 1 1 calc R . .
H38 H 0.0856 -0.3181 0.2696 0.112 Uiso 1 1 calc R . .
O13 O 0.0376(5) -0.5099(3) 0.3016(4) 0.0905(15) 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 0.0291(17) 0.043(2) 0.0306(18) 0.0111(15) 0.0044(14) 0.0040(15)
C2 0.0348(18) 0.0331(18) 0.0349(19) 0.0082(15) 0.0005(15) 0.0012(14)
C3 0.040(2) 0.0385(19) 0.037(2) 0.0066(16) 0.0074(16) 0.0056(16)
C4 0.0367(19) 0.0396(19) 0.0322(19) 0.0079(15) 0.0037(15) 0.0043(15)
C5 0.0256(16) 0.0363(18) 0.0363(19) 0.0110(15) 0.0000(14) 0.0041(13)
C6 0.0363(19) 0.0356(19) 0.038(2) 0.0041(15) 0.0038(15) 0.0024(15)
C7 0.041(2) 0.041(2) 0.0296(18) 0.0033(15) 0.0058(15) 0.0086(16)
C8 0.0328(18) 0.042(2) 0.0319(19) 0.0140(16) -0.0013(14) 0.0038(15)
C9 0.046(2) 0.045(2) 0.0275(18) 0.0075(16) -0.0001(16) -0.0036(17)
C10 0.053(3) 0.061(3) 0.034(2) 0.025(2) -0.0047(19) -0.006(2)
C11 0.049(2) 0.049(2) 0.056(3) 0.031(2) -0.015(2) 0.0024(19)
C12 0.0364(19) 0.046(2) 0.046(2) 0.0176(18) -0.0028(17) 0.0107(17)
C13 0.045(2) 0.057(3) 0.044(2) 0.025(2) -0.0011(18) 0.016(2)
C14 0.042(2) 0.046(2) 0.059(3) 0.023(2) 0.0084(19) 0.0155(18)
C15 0.033(2) 0.052(3) 0.069(3) 0.028(2) 0.005(2) 0.0069(18)
C16 0.042(2) 0.042(2) 0.065(3) 0.012(2) -0.019(2) 0.0005(18)
C17 0.056(3) 0.062(3) 0.034(2) 0.0015(19) -0.0170(19) 0.021(2)
Fe1 0.0302(3) 0.0330(3) 0.0301(3) 0.0103(2) -0.0021(2) 0.0037(2)
O1 0.0414(15) 0.0497(16) 0.0337(14) 0.0139(12) 0.0099(12) 0.0064(13)
O2 0.0568(18) 0.0327(14) 0.0399(16) 0.0080(12) 0.0063(13) -0.0049(13)
C18 0.077(3) 0.033(2) 0.047(3) 0.0063(18) 0.005(2) -0.007(2)
Cu1 0.0342(3) 0.0479(3) 0.0361(3) 0.0192(2) 0.0042(2) 0.0063(2)
C19 0.044(2) 0.0362(18) 0.0309(18) 0.0136(15) 0.0065(15) 0.0102(15)
C20 0.0405(19) 0.0323(17) 0.0309(18) 0.0128(14) 0.0008(15) 0.0091(15)
C21 0.046(2) 0.0371(19) 0.037(2) 0.0055(16) 0.0053(17) 0.0122(17)
C22 0.050(2) 0.045(2) 0.033(2) 0.0103(16) 0.0120(17) 0.0152(18)
C23 0.0336(18) 0.0402(19) 0.0347(19) 0.0157(16) -0.0003(15) 0.0110(15)
C24 0.056(3) 0.036(2) 0.039(2) 0.0103(17) 0.0088(19) 0.0031(18)
C25 0.060(3) 0.039(2) 0.035(2) 0.0032(16) 0.0118(19) 0.0023(19)
C26 0.0335(18) 0.049(2) 0.045(2) 0.0246(18) 0.0042(16) 0.0120(16)
C27 0.040(2) 0.051(2) 0.041(2) 0.0176(19) -0.0061(17) 0.0021(18)
C28 0.035(2) 0.068(3) 0.073(3) 0.040(3) 0.001(2) 0.001(2)
C29 0.035(2) 0.086(4) 0.072(3) 0.043(3) 0.013(2) 0.018(2)
C30 0.041(2) 0.059(3) 0.058(3) 0.027(2) 0.0152(19) 0.024(2)
C31 0.049(3) 0.110(5) 0.060(3) 0.041(3) 0.016(2) 0.046(3)
C32 0.072(3) 0.067(3) 0.070(3) 0.035(3) -0.003(3) 0.033(3)
C33 0.068(3) 0.083(4) 0.042(3) 0.038(3) 0.010(2) 0.020(3)
C34 0.057(3) 0.084(4) 0.037(2) 0.020(2) 0.000(2) 0.016(3)
C35 0.039(2) 0.100(4) 0.059(3) 0.044(3) 0.002(2) 0.011(3)
Fe2 0.0320(3) 0.0496(4) 0.0375(3) 0.0209(3) 0.0059(2) 0.0118(2)
O3 0.0528(17) 0.0460(16) 0.0329(14) 0.0114(12) 0.0122(13) 0.0087(13)
O4 0.0433(15) 0.0373(14) 0.0382(15) 0.0093(12) 0.0034(12) 0.0019(12)
C36 0.054(3) 0.039(2) 0.053(3) 0.0019(19) -0.002(2) -0.0015(19)
O5 0.0437(17) 0.066(2) 0.058(2) 0.0303(17) 0.0093(14) 0.0216(15)
O6 0.0398(17) 0.089(3) 0.092(3) 0.064(3) -0.0071(18) 0.0018(18)
S1 0.0663(8) 0.0480(6) 0.0442(6) 0.0172(5) -0.0013(5) 0.0112(5)
O7 0.082(3) 0.101(4) 0.100(4) 0.033(3) 0.040(3) 0.035(3)
O8 0.073(3) 0.202(7) 0.171(6) 0.149(6) 0.015(4) 0.034(4)
O9 0.065(3) 0.108(4) 0.068(3) 0.006(2) 0.011(2) 0.000(3)
C37 0.061(3) 0.067(3) 0.051(3) 0.021(2) 0.015(2) 0.015(3)
F1 0.219(7) 0.103(4) 0.093(3) -0.021(3) 0.039(4) -0.088(4)
F2 0.205(7) 0.124(5) 0.185(6) 0.119(5) -0.045(5) -0.026(5)
F3 0.095(3) 0.137(5) 0.186(6) 0.040(4) 0.090(4) 0.018(3)
S2 0.0501(7) 0.0666(8) 0.0757(9) 0.0426(7) -0.0029(6) 0.0085(6)
O10 0.148(6) 0.093(4) 0.133(5) -0.002(4) -0.008(5) 0.048(4)
O11 0.099(4) 0.108(4) 0.132(5) 0.047(4) -0.029(4) 0.015(3)
O12 0.342(14) 0.145(6) 0.111(5) 0.094(5) 0.091(7) 0.133(8)
C38 0.072(4) 0.065(4) 0.104(5) 0.031(4) 0.004(4) 0.013(3)
F4 0.156(5) 0.122(4) 0.119(4) 0.081(4) 0.040(4) 0.017(4)
F5 0.144(6) 0.140(6) 0.384(14) 0.130(8) -0.152(8) -0.058(5)
F6 0.313(10) 0.105(4) 0.119(4) 0.046(3) 0.076(5) 0.128(6)
C39 0.061(3) 0.053(3) 0.051(3) 0.013(2) -0.009(2) 0.020(2)
C40 0.083(4) 0.083(4) 0.073(4) 0.018(3) 0.014(3) 0.047(4)
C41 0.076(4) 0.063(3) 0.079(4) 0.023(3) -0.005(3) 0.010(3)
O13 0.144(5) 0.051(2) 0.066(3) 0.010(2) 0.020(3) 0.016(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 1.261(5) . ?
C1 C7 1.435(6) . ?
C1 C2 1.453(5) . ?
C2 O2 1.358(5) . ?
C2 C3 1.368(6) . ?
C3 C4 1.410(6) . ?
C4 C5 1.390(5) . ?
C5 C6 1.410(6) . ?
C5 C8 1.459(5) . ?
C6 C7 1.358(6) . ?
C8 C12 1.433(6) . ?
C8 C9 1.447(6) . ?
C8 Fe1 2.037(4) . ?
C9 C10 1.439(6) . ?
C9 Fe1 2.047(4) . ?
C10 C11 1.395(8) . ?
C10 Fe1 2.043(4) . ?
C11 C12 1.433(7) . ?
C11 Fe1 2.053(4) . ?
C12 Fe1 2.036(4) . ?
C13 C17 1.401(7) . ?
C13 C14 1.428(7) . ?
C13 Fe1 2.047(4) . ?
C14 C15 1.428(6) . ?
C14 Fe1 2.056(4) . ?
C15 C16 1.415(8) . ?
C15 Fe1 2.050(4) . ?
C16 C17 1.434(8) . ?
C16 Fe1 2.034(4) . ?
C17 Fe1 2.030(4) . ?
O1 Cu1 1.926(3) . ?
O2 C18 1.444(5) . ?
O2 Cu1 2.390(3) . ?
Cu1 O3 1.948(3) . ?
Cu1 O6 1.955(4) . ?
Cu1 O5 1.967(3) . ?
Cu1 O4 2.342(3) . ?
C19 O3 1.266(5) . ?
C19 C25 1.425(6) . ?
C19 C20 1.447(5) . ?
C20 O4 1.345(5) . ?
C20 C21 1.379(6) . ?
C21 C22 1.391(6) . ?
C22 C23 1.380(6) . ?
C23 C24 1.412(6) . ?
C23 C26 1.472(6) . ?
C24 C25 1.357(6) . ?
C26 C27 1.436(6) . ?
C26 C30 1.435(6) . ?
C26 Fe2 2.035(4) . ?
C27 C28 1.412(7) . ?
C27 Fe2 2.030(4) . ?
C28 C29 1.406(9) . ?
C28 Fe2 2.042(5) . ?
C29 C30 1.427(7) . ?
C29 Fe2 2.047(5) . ?
C30 Fe2 2.037(4) . ?
C31 C35 1.401(10) . ?
C31 C32 1.422(9) . ?
C31 Fe2 2.048(5) . ?
C32 C33 1.421(9) . ?
C32 Fe2 2.047(5) . ?
C33 C34 1.380(9) . ?
C33 Fe2 2.039(5) . ?
C34 C35 1.400(8) . ?
C34 Fe2 2.051(5) . ?
C35 Fe2 2.040(5) . ?
O4 C36 1.433(5) . ?
S1 O8 1.372(5) . ?
S1 O9 1.445(5) . ?
S1 O7 1.476(5) . ?
S1 C37 1.825(6) . ?
C37 F1 1.244(7) . ?
C37 F3 1.291(7) . ?
C37 F2 1.307(8) . ?
S2 O12 1.381(7) . ?
S2 O11 1.418(6) . ?
S2 O10 1.487(7) . ?
S2 C38 1.788(7) . ?
C38 F5 1.221(9) . ?
C38 F6 1.283(9) . ?
C38 F4 1.373(9) . ?
C39 O13 1.203(7) . ?
C39 C40 1.473(8) . ?
C39 C41 1.478(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 C7 117.7(4) . . ?
O1 C1 C2 119.7(4) . . ?
C7 C1 C2 122.7(3) . . ?
O2 C2 C3 121.8(4) . . ?
O2 C2 C1 110.1(3) . . ?
C3 C2 C1 128.1(4) . . ?
C2 C3 C4 131.5(4) . . ?
C5 C4 C3 129.9(4) . . ?
C4 C5 C6 123.7(4) . . ?
C4 C5 C8 118.8(4) . . ?
C6 C5 C8 117.5(3) . . ?
C7 C6 C5 131.7(4) . . ?
C6 C7 C1 132.1(4) . . ?
C12 C8 C9 107.4(4) . . ?
C12 C8 C5 125.6(4) . . ?
C9 C8 C5 127.0(4) . . ?
C12 C8 Fe1 69.4(2) . . ?
C9 C8 Fe1 69.6(2) . . ?
C5 C8 Fe1 125.8(3) . . ?
C10 C9 C8 106.6(4) . . ?
C10 C9 Fe1 69.3(2) . . ?
C8 C9 Fe1 68.9(2) . . ?
C11 C10 C9 109.7(4) . . ?
C11 C10 Fe1 70.5(2) . . ?
C9 C10 Fe1 69.6(2) . . ?
C10 C11 C12 107.9(4) . . ?
C10 C11 Fe1 69.7(3) . . ?
C12 C11 Fe1 68.9(2) . . ?
C8 C12 C11 108.4(4) . . ?
C8 C12 Fe1 69.4(2) . . ?
C11 C12 Fe1 70.1(3) . . ?
C17 C13 C14 108.9(4) . . ?
C17 C13 Fe1 69.2(3) . . ?
C14 C13 Fe1 70.0(3) . . ?
C15 C14 C13 107.4(4) . . ?
C15 C14 Fe1 69.4(3) . . ?
C13 C14 Fe1 69.3(2) . . ?
C16 C15 C14 107.8(4) . . ?
C16 C15 Fe1 69.1(3) . . ?
C14 C15 Fe1 69.9(3) . . ?
C15 C16 C17 108.3(4) . . ?
C15 C16 Fe1 70.3(3) . . ?
C17 C16 Fe1 69.2(3) . . ?
C13 C17 C16 107.6(4) . . ?
C13 C17 Fe1 70.6(3) . . ?
C16 C17 Fe1 69.5(3) . . ?
C17 Fe1 C16 41.3(2) . . ?
C17 Fe1 C12 106.6(2) . . ?
C16 Fe1 C12 123.8(2) . . ?
C17 Fe1 C8 122.2(2) . . ?
C16 Fe1 C8 159.9(2) . . ?
C12 Fe1 C8 41.20(17) . . ?
C17 Fe1 C10 157.8(2) . . ?
C16 Fe1 C10 122.3(2) . . ?
C12 Fe1 C10 68.2(2) . . ?
C8 Fe1 C10 69.07(17) . . ?
C17 Fe1 C13 40.2(2) . . ?
C16 Fe1 C13 68.2(2) . . ?
C12 Fe1 C13 121.27(19) . . ?
C8 Fe1 C13 106.36(18) . . ?
C10 Fe1 C13 161.0(2) . . ?
C17 Fe1 C9 159.3(2) . . ?
C16 Fe1 C9 157.6(2) . . ?
C12 Fe1 C9 69.29(19) . . ?
C8 Fe1 C9 41.49(16) . . ?
C10 Fe1 C9 41.19(18) . . ?
C13 Fe1 C9 123.33(19) . . ?
C17 Fe1 C15 68.9(2) . . ?
C16 Fe1 C15 40.6(2) . . ?
C12 Fe1 C15 160.50(19) . . ?
C8 Fe1 C15 157.32(19) . . ?
C10 Fe1 C15 108.4(2) . . ?
C13 Fe1 C15 68.4(2) . . ?
C9 Fe1 C15 121.6(2) . . ?
C17 Fe1 C11 122.2(2) . . ?
C16 Fe1 C11 107.97(19) . . ?
C12 Fe1 C11 41.01(19) . . ?
C8 Fe1 C11 69.24(17) . . ?
C10 Fe1 C11 39.8(2) . . ?
C13 Fe1 C11 157.5(2) . . ?
C9 Fe1 C11 68.8(2) . . ?
C15 Fe1 C11 124.11(19) . . ?
C17 Fe1 C14 68.5(2) . . ?
C16 Fe1 C14 68.3(2) . . ?
C12 Fe1 C14 157.07(19) . . ?
C8 Fe1 C14 120.98(18) . . ?
C10 Fe1 C14 124.7(2) . . ?
C13 Fe1 C14 40.72(19) . . ?
C9 Fe1 C14 106.9(2) . . ?
C15 Fe1 C14 40.70(18) . . ?
C11 Fe1 C14 160.5(2) . . ?
C1 O1 Cu1 127.0(3) . . ?
C2 O2 C18 118.9(3) . . ?
C2 O2 Cu1 111.6(2) . . ?
C18 O2 Cu1 129.2(3) . . ?
O1 Cu1 O3 177.38(12) . . ?
O1 Cu1 O6 89.92(15) . . ?
O3 Cu1 O6 89.63(15) . . ?
O1 Cu1 O5 90.62(15) . . ?
O3 Cu1 O5 89.80(15) . . ?
O6 Cu1 O5 179.17(15) . . ?
O1 Cu1 O4 105.16(11) . . ?
O3 Cu1 O4 72.26(11) . . ?
O6 Cu1 O4 89.42(16) . . ?
O5 Cu1 O4 89.83(13) . . ?
O1 Cu1 O2 71.55(11) . . ?
O3 Cu1 O2 111.04(11) . . ?
O6 Cu1 O2 92.31(16) . . ?
O5 Cu1 O2 88.47(14) . . ?
O4 Cu1 O2 176.27(10) . . ?
O3 C19 C25 117.7(4) . . ?
O3 C19 C20 119.5(4) . . ?
C25 C19 C20 122.8(4) . . ?
O4 C20 C21 122.5(3) . . ?
O4 C20 C19 110.6(3) . . ?
C21 C20 C19 126.9(4) . . ?
C20 C21 C22 132.3(4) . . ?
C23 C22 C21 130.6(4) . . ?
C22 C23 C24 123.1(4) . . ?
C22 C23 C26 119.9(4) . . ?
C24 C23 C26 117.0(4) . . ?
C25 C24 C23 131.3(4) . . ?
C24 C25 C19 132.8(4) . . ?
C27 C26 C30 106.8(4) . . ?
C27 C26 C23 126.2(4) . . ?
C30 C26 C23 127.1(4) . . ?
C27 C26 Fe2 69.2(2) . . ?
C30 C26 Fe2 69.4(2) . . ?
C23 C26 Fe2 125.6(3) . . ?
C28 C27 C26 108.9(5) . . ?
C28 C27 Fe2 70.1(3) . . ?
C26 C27 Fe2 69.5(2) . . ?
C27 C28 C29 107.8(5) . . ?
C27 C28 Fe2 69.3(3) . . ?
C29 C28 Fe2 70.1(3) . . ?
C28 C29 C30 109.0(4) . . ?
C28 C29 Fe2 69.7(3) . . ?
C30 C29 Fe2 69.1(3) . . ?
C29 C30 C26 107.5(4) . . ?
C29 C30 Fe2 70.0(3) . . ?
C26 C30 Fe2 69.3(2) . . ?
C35 C31 C32 106.6(5) . . ?
C35 C31 Fe2 69.7(3) . . ?
C32 C31 Fe2 69.7(3) . . ?
C33 C32 C31 107.4(5) . . ?
C33 C32 Fe2 69.3(3) . . ?
C31 C32 Fe2 69.7(3) . . ?
C34 C33 C32 108.6(5) . . ?
C34 C33 Fe2 70.7(3) . . ?
C32 C33 Fe2 70.0(3) . . ?
C33 C34 C35 107.9(6) . . ?
C33 C34 Fe2 69.8(3) . . ?
C35 C34 Fe2 69.6(3) . . ?
C34 C35 C31 109.5(5) . . ?
C34 C35 Fe2 70.4(3) . . ?
C31 C35 Fe2 70.3(3) . . ?
C27 Fe2 C26 41.36(18) . . ?
C27 Fe2 C30 69.0(2) . . ?
C26 Fe2 C30 41.27(18) . . ?
C27 Fe2 C33 149.6(2) . . ?
C26 Fe2 C33 168.3(2) . . ?
C30 Fe2 C33 129.8(2) . . ?
C27 Fe2 C35 131.2(2) . . ?
C26 Fe2 C35 108.6(2) . . ?
C30 Fe2 C35 116.9(2) . . ?
C33 Fe2 C35 66.9(2) . . ?
C27 Fe2 C28 40.6(2) . . ?
C26 Fe2 C28 69.27(19) . . ?
C30 Fe2 C28 68.9(2) . . ?
C33 Fe2 C28 117.2(2) . . ?
C35 Fe2 C28 169.3(3) . . ?
C27 Fe2 C31 108.6(2) . . ?
C26 Fe2 C31 116.0(2) . . ?
C30 Fe2 C31 148.9(2) . . ?
C33 Fe2 C31 68.2(2) . . ?
C35 Fe2 C31 40.1(3) . . ?
C28 Fe2 C31 130.5(3) . . ?
C27 Fe2 C32 116.8(2) . . ?
C26 Fe2 C32 149.1(2) . . ?
C30 Fe2 C32 168.9(2) . . ?
C33 Fe2 C32 40.7(2) . . ?
C35 Fe2 C32 67.3(3) . . ?
C28 Fe2 C32 108.8(2) . . ?
C31 Fe2 C32 40.6(2) . . ?
C27 Fe2 C29 67.9(2) . . ?
C26 Fe2 C29 68.84(19) . . ?
C30 Fe2 C29 40.9(2) . . ?
C33 Fe2 C29 109.2(2) . . ?
C35 Fe2 C29 149.8(3) . . ?
C28 Fe2 C29 40.2(2) . . ?
C31 Fe2 C29 169.1(3) . . ?
C32 Fe2 C29 130.6(2) . . ?
C27 Fe2 C34 169.6(2) . . ?
C26 Fe2 C34 130.3(2) . . ?
C30 Fe2 C34 108.6(2) . . ?
C33 Fe2 C34 39.4(2) . . ?
C35 Fe2 C34 40.0(2) . . ?
C28 Fe2 C34 149.1(2) . . ?
C31 Fe2 C34 67.9(2) . . ?
C32 Fe2 C34 67.5(3) . . ?
C29 Fe2 C34 117.4(2) . . ?
C19 O3 Cu1 124.5(3) . . ?
C20 O4 C36 121.0(3) . . ?
C20 O4 Cu1 112.0(2) . . ?
C36 O4 Cu1 126.8(3) . . ?
O8 S1 O9 123.4(5) . . ?
O8 S1 O7 109.8(4) . . ?
O9 S1 O7 110.5(3) . . ?
O8 S1 C37 103.4(3) . . ?
O9 S1 C37 103.0(3) . . ?
O7 S1 C37 104.7(3) . . ?
F1 C37 F3 115.2(7) . . ?
F1 C37 F2 106.5(7) . . ?
F3 C37 F2 101.6(7) . . ?
F1 C37 S1 113.1(4) . . ?
F3 C37 S1 108.3(4) . . ?
F2 C37 S1 111.7(5) . . ?
O12 S2 O11 128.7(6) . . ?
O12 S2 O10 112.1(5) . . ?
O11 S2 O10 100.7(4) . . ?
O12 S2 C38 102.9(5) . . ?
O11 S2 C38 107.1(4) . . ?
O10 S2 C38 102.6(4) . . ?
F5 C38 F6 116.8(9) . . ?
F5 C38 F4 108.8(9) . . ?
F6 C38 F4 96.9(6) . . ?
F5 C38 S2 114.0(6) . . ?
F6 C38 S2 109.3(6) . . ?
F4 C38 S2 109.6(5) . . ?
O13 C39 C40 123.2(6) . . ?
O13 C39 C41 119.9(6) . . ?
C40 C39 C41 116.9(5) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.52
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         2.424
_refine_diff_density_min         -1.279
_refine_diff_density_rms         0.147

# Attachment '2.cif'

data_2
_database_code_depnum_ccdc_archive 'CCDC 737287'
#TrackingRef '124567.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H46 Cu F6 Fe2 N2 O8 S2'
_chemical_formula_weight         1084.19

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'
F F 0.0171 0.0103 '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'
Cu Cu 0.3201 1.2651 '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/a

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

_cell_length_a                   16.055(3)
_cell_length_b                   18.374(5)
_cell_length_c                   7.719(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.75(2)
_cell_angle_gamma                90.00
_cell_volume                     2237.1(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       prism
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1110
_exptl_absorpt_coefficient_mu    1.284
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_correction_T_min  0.7832
_exptl_absorpt_correction_T_max  0.7832
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6113
_diffrn_reflns_av_R_equivalents  0.0226
_diffrn_reflns_av_sigmaI/netI    0.0464
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.57
_diffrn_reflns_theta_max         27.48
_reflns_number_total             5118
_reflns_number_gt                3562
_reflns_threshold_expression     >2sigma(I)

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

_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^)+(0.1000P)^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         5118
_refine_ls_number_parameters     295
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0713
_refine_ls_R_factor_gt           0.0346
_refine_ls_wR_factor_ref         0.1330
_refine_ls_wR_factor_gt          0.1092
_refine_ls_goodness_of_fit_ref   0.916
_refine_ls_restrained_S_all      0.916
_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 0.05360(17) -0.09356(14) 0.2682(3) 0.0256(5) Uani 1 1 d . . .
C2 C -0.02934(16) -0.12108(14) 0.2051(3) 0.0245(5) Uani 1 1 d . . .
C3 C -0.06798(16) -0.17997(15) 0.2644(3) 0.0267(5) Uani 1 1 d . . .
H1 H -0.1245 -0.1859 0.2109 0.032 Uiso 1 1 calc R . .
C4 C -0.03801(16) -0.23277(14) 0.3907(3) 0.0274(5) Uani 1 1 d . . .
H2 H -0.0778 -0.2673 0.4093 0.033 Uiso 1 1 calc R . .
C5 C 0.04232(16) -0.24164(14) 0.4928(3) 0.0265(5) Uani 1 1 d . . .
C6 C 0.11029(17) -0.19178(16) 0.4933(4) 0.0300(6) Uani 1 1 d . . .
H3 H 0.1599 -0.2038 0.5708 0.036 Uiso 1 1 calc R . .
C7 C 0.11526(16) -0.12941(15) 0.3998(4) 0.0283(5) Uani 1 1 d . . .
H4 H 0.1675 -0.1061 0.4255 0.034 Uiso 1 1 calc R . .
C8 C 0.05764(17) -0.30588(15) 0.6050(3) 0.0287(6) Uani 1 1 d . . .
C9 C 0.00957(18) -0.37229(16) 0.5785(4) 0.0343(6) Uani 1 1 d . . .
H5 H -0.0388 -0.3802 0.4935 0.041 Uiso 1 1 calc R . .
C10 C 0.0492(2) -0.42380(18) 0.7057(4) 0.0404(7) Uani 1 1 d . . .
H6 H 0.0313 -0.4714 0.7178 0.048 Uiso 1 1 calc R . .
C11 C 0.1208(2) -0.38980(19) 0.8110(4) 0.0424(8) Uani 1 1 d . . .
H7 H 0.1574 -0.4113 0.9046 0.051 Uiso 1 1 calc R . .
C12 C 0.12702(19) -0.31786(18) 0.7495(4) 0.0353(6) Uani 1 1 d . . .
H8 H 0.1687 -0.2842 0.7946 0.042 Uiso 1 1 calc R . .
C13 C 0.1801(2) -0.36351(19) 0.3300(4) 0.0417(7) Uani 1 1 d . . .
H9 H 0.1719 -0.3197 0.2688 0.050 Uiso 1 1 calc R . .
C14 C 0.1283(2) -0.4264(2) 0.2965(4) 0.0444(8) Uani 1 1 d . . .
H10 H 0.0804 -0.4314 0.2087 0.053 Uiso 1 1 calc R . .
C15 C 0.1627(2) -0.48007(19) 0.4203(4) 0.0432(7) Uani 1 1 d . . .
H11 H 0.1414 -0.5268 0.4283 0.052 Uiso 1 1 calc R . .
C16 C 0.2346(2) -0.45071(18) 0.5291(4) 0.0422(7) Uani 1 1 d . . .
H12 H 0.2687 -0.4745 0.6226 0.051 Uiso 1 1 calc R . .
C17 C 0.2464(2) -0.37927(19) 0.4731(4) 0.0421(7) Uani 1 1 d . . .
H13 H 0.2900 -0.3479 0.5215 0.051 Uiso 1 1 calc R . .
Fe1 Fe 0.13150(2) -0.38947(2) 0.54928(5) 0.02808(13) Uani 1 1 d . . .
O1 O 0.07624(12) -0.03372(10) 0.2042(2) 0.0301(4) Uani 1 1 d . . .
N1 N -0.07788(13) -0.07848(12) 0.0593(3) 0.0240(4) Uani 1 1 d . . .
C18 C -0.15273(16) -0.04127(15) 0.1123(4) 0.0297(6) Uani 1 1 d . . .
H14 H -0.1916 -0.0779 0.1407 0.036 Uiso 1 1 calc R . .
H15 H -0.1823 -0.0132 0.0132 0.036 Uiso 1 1 calc R . .
C19 C -0.1280(2) 0.00852(17) 0.2683(4) 0.0386(7) Uani 1 1 d . . .
H16 H -0.1779 0.0308 0.2964 0.058 Uiso 1 1 calc R . .
H17 H -0.0905 0.0456 0.2403 0.058 Uiso 1 1 calc R . .
H18 H -0.0998 -0.0191 0.3678 0.058 Uiso 1 1 calc R . .
C20 C -0.1085(2) -0.12623(16) -0.0981(4) 0.0349(6) Uani 1 1 d . . .
H19 H -0.1501 -0.1602 -0.0690 0.042 Uiso 1 1 calc R . .
H20 H -0.1365 -0.0961 -0.1948 0.042 Uiso 1 1 calc R . .
C21 C -0.0388(3) -0.1683(2) -0.1576(5) 0.0538(10) Uani 1 1 d . . .
H21 H -0.0622 -0.1976 -0.2579 0.081 Uiso 1 1 calc R . .
H22 H -0.0116 -0.1992 -0.0635 0.081 Uiso 1 1 calc R . .
H23 H 0.0020 -0.1351 -0.1894 0.081 Uiso 1 1 calc R . .
S1 S -0.23327(5) -0.33575(4) 0.09957(11) 0.0414(2) Uani 1 1 d . . .
O2 O -0.23157(16) -0.25899(14) 0.0742(4) 0.0612(7) Uani 1 1 d . . .
O3 O -0.1971(2) -0.3590(2) 0.2751(4) 0.0786(10) Uani 1 1 d . . .
O4 O -0.31151(17) -0.36981(16) 0.0187(4) 0.0632(8) Uani 1 1 d . . .
C22 C -0.1561(3) -0.3680(2) -0.0266(6) 0.0603(10) Uani 1 1 d . . .
F1 F -0.07914(15) -0.34150(17) 0.0346(4) 0.0818(8) Uani 1 1 d . . .
F2 F -0.1502(2) -0.44026(16) -0.0233(5) 0.1091(12) Uani 1 1 d . . .
F3 F -0.1780(2) -0.3504(2) -0.1947(4) 0.1040(11) Uani 1 1 d . . .
Cu1 Cu 0.0000 0.0000 0.0000 0.02465(13) Uani 1 2 d S . .

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 0.0278(12) 0.0239(12) 0.0264(12) -0.0018(10) 0.0083(10) -0.0004(10)
C2 0.0253(12) 0.0261(13) 0.0219(11) -0.0025(9) 0.0040(9) 0.0017(10)
C3 0.0229(12) 0.0271(13) 0.0296(13) -0.0005(10) 0.0036(10) -0.0022(10)
C4 0.0287(13) 0.0234(12) 0.0315(13) 0.0012(10) 0.0094(10) -0.0016(10)
C5 0.0284(12) 0.0266(13) 0.0255(12) -0.0025(10) 0.0081(10) 0.0037(10)
C6 0.0255(13) 0.0291(14) 0.0335(14) -0.0014(11) 0.0007(11) 0.0009(10)
C7 0.0221(12) 0.0268(13) 0.0352(14) -0.0057(11) 0.0029(10) -0.0017(10)
C8 0.0294(13) 0.0314(14) 0.0263(13) 0.0033(10) 0.0081(10) 0.0049(11)
C9 0.0287(14) 0.0350(15) 0.0411(16) 0.0121(12) 0.0111(12) 0.0020(12)
C10 0.0389(16) 0.0393(17) 0.0457(18) 0.0195(14) 0.0148(14) 0.0058(13)
C11 0.0458(18) 0.051(2) 0.0308(15) 0.0149(13) 0.0094(13) 0.0102(14)
C12 0.0365(15) 0.0445(17) 0.0247(13) 0.0010(12) 0.0052(11) 0.0066(13)
C13 0.0512(19) 0.0400(17) 0.0398(16) 0.0032(13) 0.0237(15) 0.0026(14)
C14 0.0501(19) 0.049(2) 0.0341(16) -0.0080(14) 0.0087(14) 0.0024(15)
C15 0.0457(18) 0.0336(16) 0.0505(19) -0.0072(14) 0.0096(15) 0.0009(14)
C16 0.0397(16) 0.0382(17) 0.0478(18) -0.0061(14) 0.0055(14) 0.0102(13)
C17 0.0338(16) 0.0480(19) 0.0481(19) -0.0081(14) 0.0167(14) -0.0018(13)
Fe1 0.0282(2) 0.0269(2) 0.0294(2) 0.00355(15) 0.00608(15) 0.00173(15)
O1 0.0284(10) 0.0262(10) 0.0353(10) 0.0020(8) 0.0046(8) -0.0038(7)
N1 0.0258(11) 0.0220(10) 0.0243(10) -0.0006(8) 0.0048(8) -0.0004(8)
C18 0.0237(13) 0.0299(14) 0.0358(14) 0.0038(11) 0.0064(11) 0.0025(10)
C19 0.0380(16) 0.0377(17) 0.0440(17) -0.0044(13) 0.0178(13) 0.0034(13)
C20 0.0461(17) 0.0304(14) 0.0257(13) -0.0036(11) 0.0002(12) -0.0101(12)
C21 0.066(2) 0.055(2) 0.0469(19) -0.0234(17) 0.0276(18) -0.0157(18)
S1 0.0376(4) 0.0399(4) 0.0471(4) -0.0049(3) 0.0086(3) -0.0092(3)
O2 0.0427(13) 0.0383(13) 0.097(2) -0.0112(13) -0.0006(13) -0.0035(11)
O3 0.0660(18) 0.119(3) 0.0504(17) 0.0221(18) 0.0102(14) -0.0082(19)
O4 0.0501(15) 0.0594(17) 0.0774(19) -0.0117(14) 0.0052(14) -0.0243(13)
C22 0.062(2) 0.058(2) 0.062(3) -0.0155(19) 0.013(2) -0.001(2)
F1 0.0438(13) 0.103(2) 0.102(2) -0.0280(17) 0.0241(13) -0.0003(13)
F2 0.125(3) 0.0532(17) 0.152(3) -0.0365(17) 0.032(2) 0.0223(17)
F3 0.110(2) 0.152(3) 0.0554(16) -0.0122(18) 0.0312(16) 0.008(2)
Cu1 0.0257(2) 0.0219(2) 0.0272(2) -0.00083(17) 0.00712(17) -0.00198(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 1.286(3) . ?
C1 C2 1.423(4) . ?
C1 C7 1.439(4) . ?
C2 C3 1.368(4) . ?
C2 N1 1.470(3) . ?
C3 C4 1.396(4) . ?
C4 C5 1.390(4) . ?
C5 C6 1.424(4) . ?
C5 C8 1.458(4) . ?
C6 C7 1.365(4) . ?
C8 C9 1.438(4) . ?
C8 C12 1.439(4) . ?
C8 Fe1 2.035(3) . ?
C9 C10 1.425(4) . ?
C9 Fe1 2.036(3) . ?
C10 C11 1.423(5) . ?
C10 Fe1 2.049(3) . ?
C11 C12 1.414(5) . ?
C11 Fe1 2.059(3) . ?
C12 Fe1 2.041(3) . ?
C13 C17 1.413(5) . ?
C13 C14 1.419(5) . ?
C13 Fe1 2.048(3) . ?
C14 C15 1.412(5) . ?
C14 Fe1 2.058(3) . ?
C15 C16 1.403(5) . ?
C15 Fe1 2.049(3) . ?
C16 C17 1.406(5) . ?
C16 Fe1 2.032(3) . ?
C17 Fe1 2.047(3) . ?
O1 Cu1 1.910(2) . ?
N1 C18 1.504(3) . ?
N1 C20 1.505(3) . ?
N1 Cu1 2.016(2) . ?
C18 C19 1.505(4) . ?
C20 C21 1.501(5) . ?
S1 O2 1.425(3) . ?
S1 O3 1.436(3) . ?
S1 O4 1.438(3) . ?
S1 C22 1.812(4) . ?
C22 F3 1.320(5) . ?
C22 F1 1.330(5) . ?
C22 F2 1.331(5) . ?
Cu1 O1 1.910(2) 3 ?
Cu1 N1 2.016(2) 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 119.1(2) . . ?
O1 C1 C7 117.2(2) . . ?
C2 C1 C7 123.8(2) . . ?
C3 C2 C1 128.4(2) . . ?
C3 C2 N1 118.0(2) . . ?
C1 C2 N1 113.7(2) . . ?
C2 C3 C4 131.7(3) . . ?
C5 C4 C3 129.8(2) . . ?
C4 C5 C6 123.7(2) . . ?
C4 C5 C8 117.9(2) . . ?
C6 C5 C8 118.4(2) . . ?
C7 C6 C5 131.2(3) . . ?
C6 C7 C1 131.1(2) . . ?
C9 C8 C12 107.3(3) . . ?
C9 C8 C5 125.2(2) . . ?
C12 C8 C5 127.2(3) . . ?
C9 C8 Fe1 69.38(16) . . ?
C12 C8 Fe1 69.57(16) . . ?
C5 C8 Fe1 121.73(18) . . ?
C10 C9 C8 107.9(3) . . ?
C10 C9 Fe1 70.04(17) . . ?
C8 C9 Fe1 69.26(16) . . ?
C11 C10 C9 108.1(3) . . ?
C11 C10 Fe1 70.14(17) . . ?
C9 C10 Fe1 69.12(16) . . ?
C12 C11 C10 108.6(3) . . ?
C12 C11 Fe1 69.15(17) . . ?
C10 C11 Fe1 69.34(17) . . ?
C11 C12 C8 108.1(3) . . ?
C11 C12 Fe1 70.51(19) . . ?
C8 C12 Fe1 69.09(16) . . ?
C17 C13 C14 107.8(3) . . ?
C17 C13 Fe1 69.76(18) . . ?
C14 C13 Fe1 70.16(18) . . ?
C15 C14 C13 107.7(3) . . ?
C15 C14 Fe1 69.57(19) . . ?
C13 C14 Fe1 69.41(18) . . ?
C16 C15 C14 108.1(3) . . ?
C16 C15 Fe1 69.21(19) . . ?
C14 C15 Fe1 70.22(19) . . ?
C15 C16 C17 108.5(3) . . ?
C15 C16 Fe1 70.57(19) . . ?
C17 C16 Fe1 70.41(18) . . ?
C16 C17 C13 107.9(3) . . ?
C16 C17 Fe1 69.26(19) . . ?
C13 C17 Fe1 69.86(18) . . ?
C16 Fe1 C8 161.74(13) . . ?
C16 Fe1 C9 155.26(13) . . ?
C8 Fe1 C9 41.37(12) . . ?
C16 Fe1 C12 124.00(13) . . ?
C8 Fe1 C12 41.34(11) . . ?
C9 Fe1 C12 69.27(13) . . ?
C16 Fe1 C17 40.33(14) . . ?
C8 Fe1 C17 125.71(13) . . ?
C9 Fe1 C17 162.59(13) . . ?
C12 Fe1 C17 108.63(13) . . ?
C16 Fe1 C13 67.92(14) . . ?
C8 Fe1 C13 109.02(12) . . ?
C9 Fe1 C13 125.29(13) . . ?
C12 Fe1 C13 123.26(13) . . ?
C17 Fe1 C13 40.39(13) . . ?
C16 Fe1 C10 119.93(13) . . ?
C8 Fe1 C10 69.05(12) . . ?
C9 Fe1 C10 40.84(11) . . ?
C12 Fe1 C10 68.56(14) . . ?
C17 Fe1 C10 155.87(13) . . ?
C13 Fe1 C10 161.07(14) . . ?
C16 Fe1 C15 40.22(13) . . ?
C8 Fe1 C15 157.04(13) . . ?
C9 Fe1 C15 120.45(13) . . ?
C12 Fe1 C15 159.68(13) . . ?
C17 Fe1 C15 67.65(14) . . ?
C13 Fe1 C15 67.81(14) . . ?
C10 Fe1 C15 106.21(14) . . ?
C16 Fe1 C14 67.74(14) . . ?
C8 Fe1 C14 122.49(13) . . ?
C9 Fe1 C14 107.56(14) . . ?
C12 Fe1 C14 158.84(13) . . ?
C17 Fe1 C14 67.78(14) . . ?
C13 Fe1 C14 40.43(14) . . ?
C10 Fe1 C14 123.55(14) . . ?
C15 Fe1 C14 40.22(14) . . ?
C16 Fe1 C11 106.97(13) . . ?
C8 Fe1 C11 68.67(12) . . ?
C9 Fe1 C11 68.53(13) . . ?
C12 Fe1 C11 40.34(13) . . ?
C17 Fe1 C11 121.80(14) . . ?
C13 Fe1 C11 157.81(14) . . ?
C10 Fe1 C11 40.52(13) . . ?
C15 Fe1 C11 123.16(14) . . ?
C14 Fe1 C11 159.65(14) . . ?
C1 O1 Cu1 114.29(17) . . ?
C2 N1 C18 111.7(2) . . ?
C2 N1 C20 110.8(2) . . ?
C18 N1 C20 109.1(2) . . ?
C2 N1 Cu1 106.98(15) . . ?
C18 N1 Cu1 107.30(16) . . ?
C20 N1 Cu1 110.91(16) . . ?
N1 C18 C19 112.9(2) . . ?
C21 C20 N1 113.4(2) . . ?
O2 S1 O3 114.2(2) . . ?
O2 S1 O4 114.13(16) . . ?
O3 S1 O4 116.5(2) . . ?
O2 S1 C22 102.6(2) . . ?
O3 S1 C22 102.3(2) . . ?
O4 S1 C22 104.69(19) . . ?
F3 C22 F1 108.6(4) . . ?
F3 C22 F2 105.6(4) . . ?
F1 C22 F2 107.4(4) . . ?
F3 C22 S1 111.4(3) . . ?
F1 C22 S1 111.8(3) . . ?
F2 C22 S1 111.7(3) . . ?
O1 Cu1 O1 180.0 3 . ?
O1 Cu1 N1 84.83(8) 3 3 ?
O1 Cu1 N1 95.17(8) . 3 ?
O1 Cu1 N1 95.17(8) 3 . ?
O1 Cu1 N1 84.83(8) . . ?
N1 Cu1 N1 180.0 3 . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.430
_refine_diff_density_min         -0.311
_refine_diff_density_rms         0.072

# Attachment '4.cif'

data_4
_database_code_depnum_ccdc_archive 'CCDC 737288'
#TrackingRef '124567.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H16 Fe O2'
_chemical_formula_weight         320.16

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'
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/a

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

_cell_length_a                   12.891(7)
_cell_length_b                   8.762(5)
_cell_length_c                   13.727(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 111.26(5)
_cell_angle_gamma                90.00
_cell_volume                     1445.0(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    213(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       prism
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             664
_exptl_absorpt_coefficient_mu    1.044
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_correction_T_min  0.6233
_exptl_absorpt_correction_T_max  0.8184
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      213(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            3482
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_av_sigmaI/netI    0.0280
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.82
_diffrn_reflns_theta_max         27.51
_reflns_number_total             3331
_reflns_number_gt                2428
_reflns_threshold_expression     >2sigma(I)

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

_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^)+(0.1000P)^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         3331
_refine_ls_number_parameters     191
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0977
_refine_ls_R_factor_gt           0.0713
_refine_ls_wR_factor_ref         0.2088
_refine_ls_wR_factor_gt          0.1973
_refine_ls_goodness_of_fit_ref   1.514
_refine_ls_restrained_S_all      1.514
_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 0.6317(4) 0.5943(4) 0.3337(3) 0.0446(9) Uani 1 1 d . . .
C2 C 0.6875(3) 0.5096(4) 0.4324(3) 0.0397(8) Uani 1 1 d . . .
C3 C 0.7897(3) 0.4416(4) 0.4642(3) 0.0419(8) Uani 1 1 d . . .
H1 H 0.8111 0.3964 0.5307 0.050 Uiso 1 1 calc R . .
C4 C 0.8688(3) 0.4265(4) 0.4166(3) 0.0404(8) Uani 1 1 d . . .
H2 H 0.9326 0.3707 0.4557 0.048 Uiso 1 1 calc R . .
C5 C 0.8685(3) 0.4796(4) 0.3222(3) 0.0379(8) Uani 1 1 d . . .
C6 C 0.7807(3) 0.5709(4) 0.2521(3) 0.0422(8) Uani 1 1 d . . .
H3 H 0.7922 0.6025 0.1914 0.051 Uiso 1 1 calc R . .
C7 C 0.6842(4) 0.6188(4) 0.2593(3) 0.0441(9) Uani 1 1 d . . .
H4 H 0.6425 0.6818 0.2034 0.053 Uiso 1 1 calc R . .
C8 C 0.9624(3) 0.4432(4) 0.2890(3) 0.0410(8) Uani 1 1 d . . .
C9 C 1.0361(3) 0.3153(5) 0.3228(3) 0.0431(9) Uani 1 1 d . . .
H5 H 1.0333 0.2396 0.3704 0.052 Uiso 1 1 calc R . .
C10 C 1.1132(4) 0.3230(5) 0.2722(4) 0.0503(10) Uani 1 1 d . . .
H6 H 1.1709 0.2531 0.2800 0.060 Uiso 1 1 calc R . .
C11 C 1.0891(4) 0.4526(5) 0.2083(4) 0.0578(12) Uani 1 1 d . . .
H7 H 1.1282 0.4845 0.1659 0.069 Uiso 1 1 calc R . .
C12 C 0.9961(4) 0.5277(4) 0.2183(4) 0.0512(10) Uani 1 1 d . . .
H8 H 0.9629 0.6178 0.1839 0.061 Uiso 1 1 calc R . .
C13 C 0.7936(4) 0.2379(7) 0.0929(4) 0.0662(14) Uani 1 1 d . . .
H9 H 0.7327 0.2631 0.1120 0.079 Uiso 1 1 calc R . .
C14 C 0.8688(7) 0.1112(6) 0.1319(5) 0.093(2) Uani 1 1 d . . .
H10 H 0.8662 0.0391 0.1816 0.111 Uiso 1 1 calc R . .
C15 C 0.9448(6) 0.1149(8) 0.0834(5) 0.090(2) Uani 1 1 d . . .
H11 H 1.0023 0.0437 0.0934 0.108 Uiso 1 1 calc R . .
C16 C 0.9231(6) 0.2431(10) 0.0159(4) 0.088(2) Uani 1 1 d . . .
H12 H 0.9640 0.2745 -0.0251 0.106 Uiso 1 1 calc R . .
C17 C 0.8276(5) 0.3142(7) 0.0228(4) 0.0775(18) Uani 1 1 d . . .
H13 H 0.7926 0.4011 -0.0151 0.093 Uiso 1 1 calc R . .
Fe1 Fe 0.95517(5) 0.31106(6) 0.16464(4) 0.0403(2) Uani 1 1 d . . .
O1 O 0.5367(3) 0.6440(5) 0.3152(3) 0.0682(10) Uani 1 1 d . . .
O2 O 0.6215(2) 0.5063(3) 0.4886(2) 0.0476(7) Uani 1 1 d . . .
C18 C 0.6510(4) 0.4100(6) 0.5789(3) 0.0581(12) Uani 1 1 d . . .
H14 H 0.6630 0.3067 0.5598 0.087 Uiso 1 1 calc R . .
H15 H 0.5913 0.4102 0.6062 0.087 Uiso 1 1 calc R . .
H16 H 0.7187 0.4478 0.6320 0.087 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 0.056(2) 0.0314(18) 0.046(2) 0.0083(16) 0.0188(17) 0.0056(16)
C2 0.052(2) 0.0297(17) 0.0353(18) -0.0009(14) 0.0130(16) -0.0031(15)
C3 0.049(2) 0.041(2) 0.0299(17) 0.0012(15) 0.0069(15) -0.0016(16)
C4 0.0405(19) 0.0367(18) 0.0360(18) -0.0021(15) 0.0043(14) 0.0005(15)
C5 0.0438(19) 0.0270(16) 0.0377(18) -0.0077(14) 0.0086(15) 0.0008(14)
C6 0.056(2) 0.0361(18) 0.0340(18) 0.0016(16) 0.0154(16) 0.0051(17)
C7 0.056(2) 0.0351(19) 0.0384(19) 0.0082(15) 0.0135(17) 0.0111(17)
C8 0.047(2) 0.0310(17) 0.0407(19) -0.0091(15) 0.0110(15) -0.0037(15)
C9 0.047(2) 0.043(2) 0.0332(18) -0.0049(15) 0.0070(16) 0.0007(17)
C10 0.048(2) 0.043(2) 0.057(3) -0.0059(18) 0.0144(19) 0.0010(17)
C11 0.059(3) 0.044(2) 0.077(3) 0.006(2) 0.033(2) -0.003(2)
C12 0.064(3) 0.0260(17) 0.068(3) 0.0030(18) 0.029(2) -0.0012(17)
C13 0.063(3) 0.065(3) 0.056(3) -0.023(3) 0.004(2) -0.008(3)
C14 0.127(6) 0.042(3) 0.066(4) -0.016(3) -0.015(4) -0.017(3)
C15 0.100(5) 0.077(4) 0.059(3) -0.037(3) -0.009(3) 0.040(4)
C16 0.091(4) 0.136(6) 0.035(2) -0.012(3) 0.019(3) 0.031(4)
C17 0.083(4) 0.084(4) 0.044(3) -0.003(3) -0.004(3) 0.024(3)
Fe1 0.0557(4) 0.0306(3) 0.0314(3) -0.0008(2) 0.0118(2) 0.0068(2)
O1 0.064(2) 0.071(2) 0.080(2) 0.042(2) 0.0386(19) 0.0309(18)
O2 0.0566(17) 0.0477(16) 0.0423(15) 0.0087(13) 0.0224(13) 0.0069(13)
C18 0.058(3) 0.077(3) 0.037(2) 0.012(2) 0.0149(19) 0.003(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 1.236(5) . ?
C1 C7 1.432(6) . ?
C1 C2 1.483(5) . ?
C2 O2 1.339(5) . ?
C2 C3 1.365(6) . ?
C3 C4 1.402(6) . ?
C4 C5 1.375(6) . ?
C5 C6 1.434(5) . ?
C5 C8 1.475(6) . ?
C6 C7 1.349(6) . ?
C8 C12 1.409(6) . ?
C8 C9 1.433(5) . ?
C8 Fe1 2.037(4) . ?
C9 C10 1.405(6) . ?
C9 Fe1 2.040(4) . ?
C10 C11 1.399(6) . ?
C10 Fe1 2.039(5) . ?
C11 C12 1.417(6) . ?
C11 Fe1 2.032(5) . ?
C12 Fe1 2.035(4) . ?
C13 C17 1.367(9) . ?
C13 C14 1.443(9) . ?
C13 Fe1 2.057(5) . ?
C14 C15 1.369(10) . ?
C14 Fe1 2.036(6) . ?
C15 C16 1.419(11) . ?
C15 Fe1 2.026(5) . ?
C16 C17 1.414(9) . ?
C16 Fe1 2.020(5) . ?
C17 Fe1 2.043(5) . ?
O2 C18 1.433(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 C7 119.4(4) . . ?
O1 C1 C2 118.7(4) . . ?
C7 C1 C2 121.9(4) . . ?
O2 C2 C3 123.2(3) . . ?
O2 C2 C1 109.7(3) . . ?
C3 C2 C1 127.1(4) . . ?
C2 C3 C4 132.3(4) . . ?
C5 C4 C3 130.7(4) . . ?
C4 C5 C6 123.6(4) . . ?
C4 C5 C8 119.7(3) . . ?
C6 C5 C8 116.7(4) . . ?
C7 C6 C5 130.4(4) . . ?
C6 C7 C1 133.8(4) . . ?
C12 C8 C9 107.4(4) . . ?
C12 C8 C5 126.3(4) . . ?
C9 C8 C5 126.2(4) . . ?
C12 C8 Fe1 69.7(2) . . ?
C9 C8 Fe1 69.5(2) . . ?
C5 C8 Fe1 126.1(3) . . ?
C10 C9 C8 107.9(4) . . ?
C10 C9 Fe1 69.8(3) . . ?
C8 C9 Fe1 69.3(2) . . ?
C11 C10 C9 108.3(4) . . ?
C11 C10 Fe1 69.6(3) . . ?
C9 C10 Fe1 69.9(2) . . ?
C10 C11 C12 108.6(4) . . ?
C10 C11 Fe1 70.2(3) . . ?
C12 C11 Fe1 69.7(3) . . ?
C8 C12 C11 107.8(4) . . ?
C8 C12 Fe1 69.8(2) . . ?
C11 C12 Fe1 69.5(3) . . ?
C17 C13 C14 107.1(6) . . ?
C17 C13 Fe1 70.0(3) . . ?
C14 C13 Fe1 68.6(3) . . ?
C15 C14 C13 107.7(6) . . ?
C15 C14 Fe1 69.9(4) . . ?
C13 C14 Fe1 70.2(3) . . ?
C14 C15 C16 109.3(5) . . ?
C14 C15 Fe1 70.7(3) . . ?
C16 C15 Fe1 69.2(3) . . ?
C17 C16 C15 106.0(6) . . ?
C17 C16 Fe1 70.5(3) . . ?
C15 C16 Fe1 69.7(3) . . ?
C13 C17 C16 109.9(6) . . ?
C13 C17 Fe1 71.1(3) . . ?
C16 C17 Fe1 68.8(3) . . ?
C16 Fe1 C15 41.0(3) . . ?
C16 Fe1 C11 108.6(3) . . ?
C15 Fe1 C11 124.0(3) . . ?
C16 Fe1 C12 124.9(3) . . ?
C15 Fe1 C12 161.2(3) . . ?
C11 Fe1 C12 40.79(18) . . ?
C16 Fe1 C14 68.2(3) . . ?
C15 Fe1 C14 39.4(3) . . ?
C11 Fe1 C14 158.2(3) . . ?
C12 Fe1 C14 158.7(3) . . ?
C16 Fe1 C8 160.9(3) . . ?
C15 Fe1 C8 156.5(3) . . ?
C11 Fe1 C8 68.30(18) . . ?
C12 Fe1 C8 40.49(17) . . ?
C14 Fe1 C8 122.0(3) . . ?
C16 Fe1 C10 122.1(2) . . ?
C15 Fe1 C10 106.9(2) . . ?
C11 Fe1 C10 40.21(19) . . ?
C12 Fe1 C10 68.30(18) . . ?
C14 Fe1 C10 121.8(2) . . ?
C8 Fe1 C10 68.52(17) . . ?
C16 Fe1 C9 156.8(2) . . ?
C15 Fe1 C9 120.5(2) . . ?
C11 Fe1 C9 67.85(19) . . ?
C12 Fe1 C9 68.44(18) . . ?
C14 Fe1 C9 106.2(2) . . ?
C8 Fe1 C9 41.17(15) . . ?
C10 Fe1 C9 40.29(18) . . ?
C16 Fe1 C17 40.7(3) . . ?
C15 Fe1 C17 67.5(2) . . ?
C11 Fe1 C17 125.3(3) . . ?
C12 Fe1 C17 110.2(2) . . ?
C14 Fe1 C17 67.3(3) . . ?
C8 Fe1 C17 124.6(2) . . ?
C10 Fe1 C17 159.5(3) . . ?
C9 Fe1 C17 159.8(2) . . ?
C16 Fe1 C13 67.9(3) . . ?
C15 Fe1 C13 67.6(3) . . ?
C11 Fe1 C13 159.4(2) . . ?
C12 Fe1 C13 123.3(2) . . ?
C14 Fe1 C13 41.3(3) . . ?
C8 Fe1 C13 108.0(2) . . ?
C10 Fe1 C13 159.2(2) . . ?
C9 Fe1 C13 123.6(2) . . ?
C17 Fe1 C13 39.0(3) . . ?
C2 O2 C18 119.1(3) . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        27.51
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.930
_refine_diff_density_min         -1.295
_refine_diff_density_rms         0.129

# Attachment '5.cif'

data_5
_database_code_depnum_ccdc_archive 'CCDC 737289'
#TrackingRef '124567.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H23 Fe N O'
_chemical_formula_weight         361.25

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   Pbca

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'
'-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                   9.7399(13)
_cell_length_b                   8.0421(11)
_cell_length_c                   43.669(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3420.6(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      23.25

_exptl_crystal_description       plate
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1520
_exptl_absorpt_coefficient_mu    0.888
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6736
_exptl_absorpt_correction_T_max  0.9191
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD aarea detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13509
_diffrn_reflns_av_R_equivalents  0.0244
_diffrn_reflns_av_sigmaI/netI    0.0175
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_theta_min         2.29
_diffrn_reflns_theta_max         23.25
_reflns_number_total             2447
_reflns_number_gt                2183
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0432P)^2^+2.0313P] 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       0.00020(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         2447
_refine_ls_number_parameters     220
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0330
_refine_ls_R_factor_gt           0.0288
_refine_ls_wR_factor_ref         0.0783
_refine_ls_wR_factor_gt          0.0744
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_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 0.9544(2) 0.4459(3) 0.31829(5) 0.0305(5) Uani 1 1 d . . .
C2 C 0.9898(2) 0.6187(3) 0.32771(5) 0.0267(5) Uani 1 1 d . . .
C3 C 1.0196(2) 0.6522(3) 0.35847(5) 0.0269(5) Uani 1 1 d . . .
H1 H 1.0676 0.7509 0.3614 0.032 Uiso 1 1 calc R . .
C4 C 0.99142(19) 0.5668(3) 0.38548(5) 0.0233(5) Uani 1 1 d . . .
H2 H 1.0357 0.6096 0.4026 0.028 Uiso 1 1 calc R . .
C5 C 0.9099(2) 0.4301(2) 0.39154(4) 0.0231(5) Uani 1 1 d . . .
C6 C 0.8442(2) 0.3394(3) 0.36799(5) 0.0308(5) Uani 1 1 d . . .
H3 H 0.7789 0.2627 0.3745 0.037 Uiso 1 1 calc R . .
C7 C 0.8632(2) 0.3485(3) 0.33709(5) 0.0334(5) Uani 1 1 d . . .
H4 H 0.8062 0.2781 0.3260 0.040 Uiso 1 1 calc R . .
C8 C 1.0172(2) 0.9157(3) 0.31549(6) 0.0381(6) Uani 1 1 d . . .
H5 H 0.9723 0.9312 0.3351 0.046 Uiso 1 1 calc R . .
H6 H 0.9698 0.9844 0.3006 0.046 Uiso 1 1 calc R . .
C9 C 1.1644(3) 0.9739(3) 0.31800(6) 0.0518(7) Uani 1 1 d . . .
H7 H 1.2093 0.9151 0.3343 0.078 Uiso 1 1 calc R . .
H8 H 1.1660 1.0911 0.3222 0.078 Uiso 1 1 calc R . .
H9 H 1.2113 0.9526 0.2991 0.078 Uiso 1 1 calc R . .
C10 C 0.9885(2) 0.7153(3) 0.27303(5) 0.0376(6) Uani 1 1 d . . .
H10 H 1.0324 0.6117 0.2672 0.045 Uiso 1 1 calc R . .
H11 H 1.0348 0.8048 0.2623 0.045 Uiso 1 1 calc R . .
C11 C 0.8393(3) 0.7107(3) 0.26331(6) 0.0455(6) Uani 1 1 d . . .
H12 H 0.7955 0.6150 0.2721 0.068 Uiso 1 1 calc R . .
H13 H 0.8339 0.7044 0.2414 0.068 Uiso 1 1 calc R . .
H14 H 0.7939 0.8097 0.2703 0.068 Uiso 1 1 calc R . .
C12 C 0.8888(2) 0.3768(2) 0.42353(4) 0.0219(4) Uani 1 1 d . . .
C13 C 0.9642(2) 0.4327(3) 0.44985(5) 0.0232(5) Uani 1 1 d . . .
H15 H 1.0343 0.5112 0.4498 0.028 Uiso 1 1 calc R . .
C14 C 0.9127(2) 0.3466(3) 0.47603(5) 0.0268(5) Uani 1 1 d . . .
H16 H 0.9435 0.3593 0.4961 0.032 Uiso 1 1 calc R . .
C15 C 0.8071(2) 0.2387(3) 0.46630(5) 0.0268(5) Uani 1 1 d . . .
H17 H 0.7561 0.1684 0.4788 0.032 Uiso 1 1 calc R . .
C16 C 0.7921(2) 0.2559(3) 0.43423(5) 0.0255(5) Uani 1 1 d . . .
H18 H 0.7298 0.1982 0.4221 0.031 Uiso 1 1 calc R . .
C17 C 1.1211(2) 0.0912(3) 0.41295(6) 0.0393(6) Uani 1 1 d . . .
H19 H 1.1368 0.1338 0.3935 0.047 Uiso 1 1 calc R . .
C18 C 1.1913(2) 0.1365(3) 0.43989(6) 0.0421(6) Uani 1 1 d . . .
H20 H 1.2613 0.2147 0.4414 0.051 Uiso 1 1 calc R . .
C19 C 1.1365(2) 0.0423(3) 0.46431(6) 0.0390(6) Uani 1 1 d . . .
H21 H 1.1643 0.0475 0.4847 0.047 Uiso 1 1 calc R . .
C20 C 1.0323(2) -0.0608(3) 0.45249(6) 0.0353(6) Uani 1 1 d . . .
H22 H 0.9794 -0.1355 0.4636 0.042 Uiso 1 1 calc R . .
C21 C 1.0225(2) -0.0308(3) 0.42080(6) 0.0357(6) Uani 1 1 d . . .
H23 H 0.9617 -0.0822 0.4074 0.043 Uiso 1 1 calc R . .
Fe1 Fe 0.98687(3) 0.18248(4) 0.444536(7) 0.02099(14) Uani 1 1 d . . .
N1 N 1.00436(18) 0.7400(2) 0.30636(4) 0.0327(5) Uani 1 1 d . . .
O1 O 0.99517(17) 0.3877(2) 0.29368(4) 0.0441(5) 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 0.0347(12) 0.0330(13) 0.0238(12) -0.0026(10) -0.0050(10) 0.0045(10)
C2 0.0245(11) 0.0303(13) 0.0255(12) 0.0012(10) 0.0028(9) 0.0019(9)
C3 0.0290(11) 0.0240(12) 0.0277(13) -0.0001(10) 0.0010(9) -0.0031(9)
C4 0.0257(11) 0.0221(12) 0.0221(12) -0.0035(9) -0.0021(8) 0.0007(9)
C5 0.0221(10) 0.0232(11) 0.0241(11) -0.0009(9) -0.0010(9) 0.0045(9)
C6 0.0322(12) 0.0299(12) 0.0302(12) 0.0013(10) -0.0027(10) -0.0073(10)
C7 0.0390(13) 0.0311(12) 0.0299(13) -0.0050(10) -0.0073(10) -0.0077(10)
C8 0.0438(14) 0.0354(14) 0.0351(14) 0.0080(11) 0.0004(11) 0.0002(11)
C9 0.0553(17) 0.0480(17) 0.0522(17) 0.0089(13) 0.0018(14) -0.0150(13)
C10 0.0441(14) 0.0472(15) 0.0216(12) 0.0088(11) 0.0043(10) 0.0000(11)
C11 0.0500(15) 0.0555(17) 0.0310(13) 0.0044(12) -0.0020(11) 0.0002(13)
C12 0.0221(10) 0.0188(10) 0.0248(11) 0.0004(8) -0.0013(9) 0.0041(8)
C13 0.0284(11) 0.0159(11) 0.0254(12) -0.0020(9) -0.0024(9) 0.0014(9)
C14 0.0332(12) 0.0252(11) 0.0221(11) -0.0019(9) 0.0011(9) 0.0041(10)
C15 0.0240(10) 0.0261(11) 0.0304(12) 0.0039(9) 0.0058(9) 0.0041(10)
C16 0.0189(10) 0.0241(11) 0.0334(12) 0.0004(10) -0.0025(9) 0.0026(9)
C17 0.0392(13) 0.0390(14) 0.0398(14) 0.0012(11) 0.0150(12) 0.0123(11)
C18 0.0177(11) 0.0321(14) 0.0766(19) -0.0065(13) 0.0056(12) 0.0032(10)
C19 0.0331(12) 0.0415(14) 0.0424(14) -0.0035(11) -0.0110(11) 0.0182(11)
C20 0.0328(12) 0.0188(12) 0.0544(16) 0.0052(11) 0.0032(11) 0.0080(10)
C21 0.0343(13) 0.0280(13) 0.0448(15) -0.0129(11) -0.0035(11) 0.0078(10)
Fe1 0.0201(2) 0.0185(2) 0.0244(2) -0.00051(12) -0.00059(12) 0.00126(11)
N1 0.0375(11) 0.0336(12) 0.0271(11) 0.0035(10) 0.0016(8) -0.0037(8)
O1 0.0593(11) 0.0441(11) 0.0288(10) -0.0090(8) 0.0070(8) 0.0020(8)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.238(3) . ?
C1 C7 1.441(3) . ?
C1 C2 1.489(3) . ?
C2 N1 1.357(3) . ?
C2 C3 1.400(3) . ?
C3 C4 1.393(3) . ?
C4 C5 1.381(3) . ?
C5 C6 1.414(3) . ?
C5 C12 1.475(3) . ?
C6 C7 1.364(3) . ?
C8 N1 1.474(3) . ?
C8 C9 1.512(3) . ?
C10 N1 1.477(3) . ?
C10 C11 1.515(3) . ?
C12 C16 1.432(3) . ?
C12 C13 1.436(3) . ?
C12 Fe1 2.0487(19) . ?
C13 C14 1.428(3) . ?
C13 Fe1 2.037(2) . ?
C14 C15 1.411(3) . ?
C14 Fe1 2.038(2) . ?
C15 C16 1.415(3) . ?
C15 Fe1 2.043(2) . ?
C16 Fe1 2.0371(19) . ?
C17 C18 1.409(3) . ?
C17 C21 1.415(3) . ?
C17 Fe1 2.038(2) . ?
C18 C19 1.413(3) . ?
C18 Fe1 2.035(2) . ?
C19 C20 1.408(3) . ?
C19 Fe1 2.035(2) . ?
C20 C21 1.408(4) . ?
C20 Fe1 2.036(2) . ?
C21 Fe1 2.034(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 C7 119.1(2) . . ?
O1 C1 C2 121.2(2) . . ?
C7 C1 C2 119.49(19) . . ?
N1 C2 C3 119.9(2) . . ?
N1 C2 C1 120.3(2) . . ?
C3 C2 C1 119.5(2) . . ?
C4 C3 C2 132.6(2) . . ?
C5 C4 C3 131.9(2) . . ?
C4 C5 C6 122.10(19) . . ?
C4 C5 C12 119.50(18) . . ?
C6 C5 C12 118.40(18) . . ?
C7 C6 C5 129.1(2) . . ?
C6 C7 C1 132.6(2) . . ?
N1 C8 C9 113.4(2) . . ?
N1 C10 C11 112.30(19) . . ?
C16 C12 C13 106.71(17) . . ?
C16 C12 C5 126.69(18) . . ?
C13 C12 C5 126.57(19) . . ?
C16 C12 Fe1 69.05(11) . . ?
C13 C12 Fe1 69.00(11) . . ?
C5 C12 Fe1 125.50(14) . . ?
C14 C13 C12 108.06(19) . . ?
C14 C13 Fe1 69.53(12) . . ?
C12 C13 Fe1 69.85(11) . . ?
C15 C14 C13 108.23(18) . . ?
C15 C14 Fe1 69.95(11) . . ?
C13 C14 Fe1 69.46(12) . . ?
C14 C15 C16 108.27(18) . . ?
C14 C15 Fe1 69.59(11) . . ?
C16 C15 Fe1 69.49(11) . . ?
C15 C16 C12 108.74(18) . . ?
C15 C16 Fe1 69.93(11) . . ?
C12 C16 Fe1 69.91(11) . . ?
C18 C17 C21 107.9(2) . . ?
C18 C17 Fe1 69.67(13) . . ?
C21 C17 Fe1 69.52(13) . . ?
C17 C18 C19 107.9(2) . . ?
C17 C18 Fe1 69.86(13) . . ?
C19 C18 Fe1 69.66(13) . . ?
C20 C19 C18 108.1(2) . . ?
C20 C19 Fe1 69.80(13) . . ?
C18 C19 Fe1 69.70(13) . . ?
C21 C20 C19 108.0(2) . . ?
C21 C20 Fe1 69.69(13) . . ?
C19 C20 Fe1 69.72(13) . . ?
C20 C21 C17 108.1(2) . . ?
C20 C21 Fe1 69.83(13) . . ?
C17 C21 Fe1 69.80(13) . . ?
C21 Fe1 C19 68.10(10) . . ?
C21 Fe1 C18 68.24(10) . . ?
C19 Fe1 C18 40.64(10) . . ?
C21 Fe1 C20 40.48(10) . . ?
C19 Fe1 C20 40.48(10) . . ?
C18 Fe1 C20 68.27(10) . . ?
C21 Fe1 C16 106.89(9) . . ?
C19 Fe1 C16 157.11(10) . . ?
C18 Fe1 C16 160.33(10) . . ?
C20 Fe1 C16 121.25(9) . . ?
C21 Fe1 C13 155.41(9) . . ?
C19 Fe1 C13 125.21(9) . . ?
C18 Fe1 C13 107.26(10) . . ?
C20 Fe1 C13 162.41(10) . . ?
C16 Fe1 C13 68.78(9) . . ?
C21 Fe1 C17 40.68(10) . . ?
C19 Fe1 C17 68.17(10) . . ?
C18 Fe1 C17 40.48(10) . . ?
C20 Fe1 C17 68.26(10) . . ?
C16 Fe1 C17 123.53(9) . . ?
C13 Fe1 C17 120.17(9) . . ?
C21 Fe1 C14 161.85(10) . . ?
C19 Fe1 C14 109.02(9) . . ?
C18 Fe1 C14 122.10(10) . . ?
C20 Fe1 C14 125.74(9) . . ?
C16 Fe1 C14 68.38(9) . . ?
C13 Fe1 C14 41.01(8) . . ?
C17 Fe1 C14 156.57(10) . . ?
C21 Fe1 C15 124.74(9) . . ?
C19 Fe1 C15 122.61(9) . . ?
C18 Fe1 C15 157.68(10) . . ?
C20 Fe1 C15 108.65(9) . . ?
C16 Fe1 C15 40.58(8) . . ?
C13 Fe1 C15 68.62(9) . . ?
C17 Fe1 C15 160.86(10) . . ?
C14 Fe1 C15 40.46(8) . . ?
C21 Fe1 C12 119.65(9) . . ?
C19 Fe1 C12 161.21(9) . . ?
C18 Fe1 C12 123.37(9) . . ?
C20 Fe1 C12 155.65(9) . . ?
C16 Fe1 C12 41.04(8) . . ?
C13 Fe1 C12 41.14(8) . . ?
C17 Fe1 C12 105.73(9) . . ?
C14 Fe1 C12 69.09(8) . . ?
C15 Fe1 C12 68.89(8) . . ?
C2 N1 C8 120.81(19) . . ?
C2 N1 C10 124.7(2) . . ?
C8 N1 C10 113.86(19) . . ?

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 N1 32.8(3) . . . . ?
C7 C1 C2 N1 -142.8(2) . . . . ?
O1 C1 C2 C3 -141.7(2) . . . . ?
C7 C1 C2 C3 42.8(3) . . . . ?
N1 C2 C3 C4 166.3(2) . . . . ?
C1 C2 C3 C4 -19.2(4) . . . . ?
C2 C3 C4 C5 -9.3(4) . . . . ?
C3 C4 C5 C6 5.7(3) . . . . ?
C3 C4 C5 C12 -173.8(2) . . . . ?
C4 C5 C6 C7 11.1(4) . . . . ?
C12 C5 C6 C7 -169.4(2) . . . . ?
C5 C6 C7 C1 1.6(4) . . . . ?
O1 C1 C7 C6 149.3(3) . . . . ?
C2 C1 C7 C6 -35.1(4) . . . . ?
C4 C5 C12 C16 169.64(19) . . . . ?
C6 C5 C12 C16 -9.8(3) . . . . ?
C4 C5 C12 C13 -12.4(3) . . . . ?
C6 C5 C12 C13 168.2(2) . . . . ?
C4 C5 C12 Fe1 -101.3(2) . . . . ?
C6 C5 C12 Fe1 79.3(2) . . . . ?
C16 C12 C13 C14 -0.2(2) . . . . ?
C5 C12 C13 C14 -178.57(18) . . . . ?
Fe1 C12 C13 C14 -59.24(14) . . . . ?
C16 C12 C13 Fe1 58.99(13) . . . . ?
C5 C12 C13 Fe1 -119.3(2) . . . . ?
C12 C13 C14 C15 0.0(2) . . . . ?
Fe1 C13 C14 C15 -59.42(14) . . . . ?
C12 C13 C14 Fe1 59.44(14) . . . . ?
C13 C14 C15 C16 0.2(2) . . . . ?
Fe1 C14 C15 C16 -58.90(14) . . . . ?
C13 C14 C15 Fe1 59.11(14) . . . . ?
C14 C15 C16 C12 -0.4(2) . . . . ?
Fe1 C15 C16 C12 -59.33(14) . . . . ?
C14 C15 C16 Fe1 58.96(14) . . . . ?
C13 C12 C16 C15 0.4(2) . . . . ?
C5 C12 C16 C15 178.69(18) . . . . ?
Fe1 C12 C16 C15 59.35(14) . . . . ?
C13 C12 C16 Fe1 -58.97(13) . . . . ?
C5 C12 C16 Fe1 119.3(2) . . . . ?
C21 C17 C18 C19 0.2(3) . . . . ?
Fe1 C17 C18 C19 59.48(16) . . . . ?
C21 C17 C18 Fe1 -59.25(15) . . . . ?
C17 C18 C19 C20 -0.2(3) . . . . ?
Fe1 C18 C19 C20 59.44(15) . . . . ?
C17 C18 C19 Fe1 -59.60(16) . . . . ?
C18 C19 C20 C21 0.0(2) . . . . ?
Fe1 C19 C20 C21 59.40(15) . . . . ?
C18 C19 C20 Fe1 -59.37(16) . . . . ?
C19 C20 C21 C17 0.1(2) . . . . ?
Fe1 C20 C21 C17 59.54(15) . . . . ?
C19 C20 C21 Fe1 -59.42(15) . . . . ?
C18 C17 C21 C20 -0.2(2) . . . . ?
Fe1 C17 C21 C20 -59.55(15) . . . . ?
C18 C17 C21 Fe1 59.34(16) . . . . ?
C20 C21 Fe1 C19 37.65(14) . . . . ?
C17 C21 Fe1 C19 -81.54(16) . . . . ?
C20 C21 Fe1 C18 81.58(15) . . . . ?
C17 C21 Fe1 C18 -37.61(14) . . . . ?
C17 C21 Fe1 C20 -119.2(2) . . . . ?
C20 C21 Fe1 C16 -118.64(14) . . . . ?
C17 C21 Fe1 C16 122.17(14) . . . . ?
C20 C21 Fe1 C13 165.58(19) . . . . ?
C17 C21 Fe1 C13 46.4(3) . . . . ?
C20 C21 Fe1 C17 119.2(2) . . . . ?
C20 C21 Fe1 C14 -46.7(3) . . . . ?
C17 C21 Fe1 C14 -165.9(3) . . . . ?
C20 C21 Fe1 C15 -77.70(16) . . . . ?
C17 C21 Fe1 C15 163.11(14) . . . . ?
C20 C21 Fe1 C12 -161.40(13) . . . . ?
C17 C21 Fe1 C12 79.40(15) . . . . ?
C20 C19 Fe1 C21 -37.65(14) . . . . ?
C18 C19 Fe1 C21 81.66(16) . . . . ?
C20 C19 Fe1 C18 -119.3(2) . . . . ?
C18 C19 Fe1 C20 119.3(2) . . . . ?
C20 C19 Fe1 C16 43.9(3) . . . . ?
C18 C19 Fe1 C16 163.2(2) . . . . ?
C20 C19 Fe1 C13 166.03(14) . . . . ?
C18 C19 Fe1 C13 -74.66(17) . . . . ?
C20 C19 Fe1 C17 -81.64(16) . . . . ?
C18 C19 Fe1 C17 37.68(15) . . . . ?
C20 C19 Fe1 C14 123.21(15) . . . . ?
C18 C19 Fe1 C14 -117.47(15) . . . . ?
C20 C19 Fe1 C15 80.51(17) . . . . ?
C18 C19 Fe1 C15 -160.17(14) . . . . ?
C20 C19 Fe1 C12 -155.9(2) . . . . ?
C18 C19 Fe1 C12 -36.6(3) . . . . ?
C17 C18 Fe1 C21 37.79(15) . . . . ?
C19 C18 Fe1 C21 -81.28(16) . . . . ?
C17 C18 Fe1 C19 119.1(2) . . . . ?
C17 C18 Fe1 C20 81.53(16) . . . . ?
C19 C18 Fe1 C20 -37.54(15) . . . . ?
C17 C18 Fe1 C16 -41.4(3) . . . . ?
C19 C18 Fe1 C16 -160.5(2) . . . . ?
C17 C18 Fe1 C13 -116.53(14) . . . . ?
C19 C18 Fe1 C13 124.40(14) . . . . ?
C19 C18 Fe1 C17 -119.1(2) . . . . ?
C17 C18 Fe1 C14 -158.99(14) . . . . ?
C19 C18 Fe1 C14 81.95(16) . . . . ?
C17 C18 Fe1 C15 167.8(2) . . . . ?
C19 C18 Fe1 C15 48.8(3) . . . . ?
C17 C18 Fe1 C12 -74.23(16) . . . . ?
C19 C18 Fe1 C12 166.70(13) . . . . ?
C19 C20 Fe1 C21 119.2(2) . . . . ?
C21 C20 Fe1 C19 -119.2(2) . . . . ?
C21 C20 Fe1 C18 -81.51(15) . . . . ?
C19 C20 Fe1 C18 37.68(15) . . . . ?
C21 C20 Fe1 C16 79.20(15) . . . . ?
C19 C20 Fe1 C16 -161.61(14) . . . . ?
C21 C20 Fe1 C13 -160.0(3) . . . . ?
C19 C20 Fe1 C13 -40.8(4) . . . . ?
C21 C20 Fe1 C17 -37.78(14) . . . . ?
C19 C20 Fe1 C17 81.41(16) . . . . ?
C21 C20 Fe1 C14 163.79(13) . . . . ?
C19 C20 Fe1 C14 -77.02(17) . . . . ?
C21 C20 Fe1 C15 122.08(14) . . . . ?
C19 C20 Fe1 C15 -118.73(15) . . . . ?
C21 C20 Fe1 C12 42.2(3) . . . . ?
C19 C20 Fe1 C12 161.42(19) . . . . ?
C15 C16 Fe1 C21 124.13(13) . . . . ?
C12 C16 Fe1 C21 -116.01(13) . . . . ?
C15 C16 Fe1 C19 50.6(3) . . . . ?
C12 C16 Fe1 C19 170.4(2) . . . . ?
C15 C16 Fe1 C18 -163.4(3) . . . . ?
C12 C16 Fe1 C18 -43.6(3) . . . . ?
C15 C16 Fe1 C20 82.34(15) . . . . ?
C12 C16 Fe1 C20 -157.81(13) . . . . ?
C15 C16 Fe1 C13 -81.51(13) . . . . ?
C12 C16 Fe1 C13 38.35(12) . . . . ?
C15 C16 Fe1 C17 165.57(13) . . . . ?
C12 C16 Fe1 C17 -74.57(15) . . . . ?
C15 C16 Fe1 C14 -37.30(12) . . . . ?
C12 C16 Fe1 C14 82.56(13) . . . . ?
C12 C16 Fe1 C15 119.85(17) . . . . ?
C15 C16 Fe1 C12 -119.85(17) . . . . ?
C14 C13 Fe1 C21 165.32(19) . . . . ?
C12 C13 Fe1 C21 46.0(3) . . . . ?
C14 C13 Fe1 C19 -78.26(15) . . . . ?
C12 C13 Fe1 C19 162.44(13) . . . . ?
C14 C13 Fe1 C18 -119.39(14) . . . . ?
C12 C13 Fe1 C18 121.32(13) . . . . ?
C14 C13 Fe1 C20 -47.0(3) . . . . ?
C12 C13 Fe1 C20 -166.3(3) . . . . ?
C14 C13 Fe1 C16 81.04(13) . . . . ?
C12 C13 Fe1 C16 -38.26(12) . . . . ?
C14 C13 Fe1 C17 -161.59(13) . . . . ?
C12 C13 Fe1 C17 79.11(14) . . . . ?
C12 C13 Fe1 C14 -119.30(18) . . . . ?
C14 C13 Fe1 C15 37.34(12) . . . . ?
C12 C13 Fe1 C15 -81.96(13) . . . . ?
C14 C13 Fe1 C12 119.30(18) . . . . ?
C18 C17 Fe1 C21 -119.2(2) . . . . ?
C18 C17 Fe1 C19 -37.82(15) . . . . ?
C21 C17 Fe1 C19 81.35(15) . . . . ?
C21 C17 Fe1 C18 119.2(2) . . . . ?
C18 C17 Fe1 C20 -81.57(16) . . . . ?
C21 C17 Fe1 C20 37.60(14) . . . . ?
C18 C17 Fe1 C16 164.50(13) . . . . ?
C21 C17 Fe1 C16 -76.33(16) . . . . ?
C18 C17 Fe1 C13 81.23(16) . . . . ?
C21 C17 Fe1 C13 -159.60(13) . . . . ?
C18 C17 Fe1 C14 49.8(3) . . . . ?
C21 C17 Fe1 C14 169.0(2) . . . . ?
C18 C17 Fe1 C15 -165.9(2) . . . . ?
C21 C17 Fe1 C15 -46.7(3) . . . . ?
C18 C17 Fe1 C12 123.39(14) . . . . ?
C21 C17 Fe1 C12 -117.44(14) . . . . ?
C15 C14 Fe1 C21 -40.7(3) . . . . ?
C13 C14 Fe1 C21 -160.2(3) . . . . ?
C15 C14 Fe1 C19 -118.31(14) . . . . ?
C13 C14 Fe1 C19 122.20(13) . . . . ?
C15 C14 Fe1 C18 -161.32(13) . . . . ?
C13 C14 Fe1 C18 79.19(15) . . . . ?
C15 C14 Fe1 C20 -76.31(15) . . . . ?
C13 C14 Fe1 C20 164.20(13) . . . . ?
C15 C14 Fe1 C16 37.41(12) . . . . ?
C13 C14 Fe1 C16 -82.08(13) . . . . ?
C15 C14 Fe1 C13 119.49(18) . . . . ?
C15 C14 Fe1 C17 162.8(2) . . . . ?
C13 C14 Fe1 C17 43.4(3) . . . . ?
C13 C14 Fe1 C15 -119.49(18) . . . . ?
C15 C14 Fe1 C12 81.59(13) . . . . ?
C13 C14 Fe1 C12 -37.90(12) . . . . ?
C14 C15 Fe1 C21 165.68(13) . . . . ?
C16 C15 Fe1 C21 -74.56(15) . . . . ?
C14 C15 Fe1 C19 81.15(15) . . . . ?
C16 C15 Fe1 C19 -159.10(13) . . . . ?
C14 C15 Fe1 C18 45.6(3) . . . . ?
C16 C15 Fe1 C18 165.3(2) . . . . ?
C14 C15 Fe1 C20 123.66(13) . . . . ?
C16 C15 Fe1 C20 -116.59(14) . . . . ?
C14 C15 Fe1 C16 -119.76(18) . . . . ?
C14 C15 Fe1 C13 -37.84(12) . . . . ?
C16 C15 Fe1 C13 81.92(13) . . . . ?
C14 C15 Fe1 C17 -159.0(3) . . . . ?
C16 C15 Fe1 C17 -39.3(3) . . . . ?
C16 C15 Fe1 C14 119.76(18) . . . . ?
C14 C15 Fe1 C12 -82.13(13) . . . . ?
C16 C15 Fe1 C12 37.62(12) . . . . ?
C16 C12 Fe1 C21 81.68(14) . . . . ?
C13 C12 Fe1 C21 -159.85(13) . . . . ?
C5 C12 Fe1 C21 -39.2(2) . . . . ?
C16 C12 Fe1 C19 -168.4(3) . . . . ?
C13 C12 Fe1 C19 -49.9(3) . . . . ?
C5 C12 Fe1 C19 70.7(3) . . . . ?
C16 C12 Fe1 C18 163.87(13) . . . . ?
C13 C12 Fe1 C18 -77.65(15) . . . . ?
C5 C12 Fe1 C18 43.0(2) . . . . ?
C16 C12 Fe1 C20 51.5(3) . . . . ?
C13 C12 Fe1 C20 170.0(2) . . . . ?
C5 C12 Fe1 C20 -69.3(3) . . . . ?
C13 C12 Fe1 C16 118.47(17) . . . . ?
C5 C12 Fe1 C16 -120.9(2) . . . . ?
C16 C12 Fe1 C13 -118.47(17) . . . . ?
C5 C12 Fe1 C13 120.7(2) . . . . ?
C16 C12 Fe1 C17 123.41(13) . . . . ?
C13 C12 Fe1 C17 -118.12(13) . . . . ?
C5 C12 Fe1 C17 2.6(2) . . . . ?
C16 C12 Fe1 C14 -80.69(13) . . . . ?
C13 C12 Fe1 C14 37.78(12) . . . . ?
C5 C12 Fe1 C14 158.46(19) . . . . ?
C16 C12 Fe1 C15 -37.21(12) . . . . ?
C13 C12 Fe1 C15 81.26(13) . . . . ?
C5 C12 Fe1 C15 -158.06(19) . . . . ?
C3 C2 N1 C8 -15.4(3) . . . . ?
C1 C2 N1 C8 170.12(19) . . . . ?
C3 C2 N1 C10 174.03(19) . . . . ?
C1 C2 N1 C10 -0.4(3) . . . . ?
C9 C8 N1 C2 95.0(2) . . . . ?
C9 C8 N1 C10 -93.5(2) . . . . ?
C11 C10 N1 C2 79.3(3) . . . . ?
C11 C10 N1 C8 -91.8(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        23.25
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.218
_refine_diff_density_min         -0.209
_refine_diff_density_rms         0.046

# Attachment '6.cif'

data_6
_database_code_depnum_ccdc_archive 'CCDC 737290'
#TrackingRef '124567.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C19 H19 Fe N O'
_chemical_formula_weight         333.20

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/a

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

_cell_length_a                   8.4296(15)
_cell_length_b                   9.8744(17)
_cell_length_c                   19.5262(17)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.570(11)
_cell_angle_gamma                90.00
_cell_volume                     1592.3(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       prism
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             696
_exptl_absorpt_coefficient_mu    0.948
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_correction_T_min  0.7327
_exptl_absorpt_correction_T_max  0.9112
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            3903
_diffrn_reflns_av_R_equivalents  0.0949
_diffrn_reflns_av_sigmaI/netI    0.0622
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.96
_diffrn_reflns_theta_max         27.49
_reflns_number_total             3651
_reflns_number_gt                2226
_reflns_threshold_expression     >2sigma(I)

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

_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^)+(0.1000P)^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         3651
_refine_ls_number_parameters     200
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1430
_refine_ls_R_factor_gt           0.0680
_refine_ls_wR_factor_ref         0.2395
_refine_ls_wR_factor_gt          0.1942
_refine_ls_goodness_of_fit_ref   1.473
_refine_ls_restrained_S_all      1.473
_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 0.8326(7) 0.0162(5) 0.8778(3) 0.0444(12) Uani 1 1 d . . .
C2 C 0.7238(7) 0.1074(6) 0.9056(3) 0.0492(13) Uani 1 1 d . . .
C3 C 0.5918(8) 0.1762(7) 0.8660(3) 0.0637(18) Uani 1 1 d . . .
H1 H 0.5421 0.2358 0.8920 0.076 Uiso 1 1 calc R . .
C4 C 0.5210(7) 0.1731(7) 0.7962(3) 0.0611(17) Uani 1 1 d . . .
H2 H 0.4358 0.2337 0.7834 0.073 Uiso 1 1 calc R . .
C5 C 0.5542(6) 0.0955(5) 0.7414(3) 0.0383(11) Uani 1 1 d . . .
C6 C 0.6822(7) 0.0024(5) 0.7511(3) 0.0477(13) Uani 1 1 d . . .
H3 H 0.6886 -0.0467 0.7111 0.057 Uiso 1 1 calc R . .
C7 C 0.7992(7) -0.0305(6) 0.8075(3) 0.0525(14) Uani 1 1 d . . .
H4 H 0.8711 -0.0961 0.7983 0.063 Uiso 1 1 calc R . .
C8 C 0.4554(6) 0.1137(5) 0.6703(3) 0.0394(11) Uani 1 1 d . . .
C9 C 0.4728(7) 0.0435(6) 0.6076(3) 0.0465(13) Uani 1 1 d . . .
H5 H 0.5489 -0.0234 0.6047 0.056 Uiso 1 1 calc R . .
C10 C 0.3561(7) 0.0926(6) 0.5518(3) 0.0523(14) Uani 1 1 d . . .
H6 H 0.3414 0.0638 0.5056 0.063 Uiso 1 1 calc R . .
C11 C 0.2655(7) 0.1923(6) 0.5775(3) 0.0478(13) Uani 1 1 d . . .
H7 H 0.1804 0.2413 0.5512 0.057 Uiso 1 1 calc R . .
C12 C 0.3258(6) 0.2062(5) 0.6508(3) 0.0416(11) Uani 1 1 d . . .
H8 H 0.2869 0.2656 0.6805 0.050 Uiso 1 1 calc R . .
C13 C 0.1962(11) -0.1173(9) 0.6993(4) 0.088(3) Uani 1 1 d . . .
H9 H 0.2578 -0.1304 0.7440 0.106 Uiso 1 1 calc R . .
C14 C 0.2118(10) -0.1866(6) 0.6375(6) 0.089(3) Uani 1 1 d . . .
H10 H 0.2866 -0.2537 0.6332 0.106 Uiso 1 1 calc R . .
C15 C 0.0894(10) -0.1326(8) 0.5832(4) 0.075(2) Uani 1 1 d . . .
H11 H 0.0686 -0.1594 0.5367 0.090 Uiso 1 1 calc R . .
C16 C 0.0077(10) -0.0342(9) 0.6117(6) 0.082(2) Uani 1 1 d . . .
H12 H -0.0771 0.0179 0.5874 0.099 Uiso 1 1 calc R . .
C17 C 0.0697(11) -0.0255(8) 0.6796(6) 0.080(2) Uani 1 1 d . . .
H13 H 0.0335 0.0340 0.7100 0.096 Uiso 1 1 calc R . .
Fe1 Fe 0.24756(9) 0.01328(7) 0.62675(4) 0.0376(3) Uani 1 1 d . . .
O1 O 0.9569(6) -0.0235(5) 0.9196(2) 0.0648(12) Uani 1 1 d . . .
N1 N 0.7684(7) 0.1217(6) 0.9752(3) 0.0713(16) Uani 1 1 d . . .
H19 H 0.8572 0.0837 0.9955 0.086 Uiso 1 1 calc R . .
C18 C 0.6766(13) 0.1974(11) 1.0193(4) 0.114(4) Uani 1 1 d . . .
H14 H 0.7287 0.2844 1.0307 0.137 Uiso 1 1 calc R . .
H15 H 0.5688 0.2147 0.9923 0.137 Uiso 1 1 calc R . .
C19 C 0.663(2) 0.1353(15) 1.0798(9) 0.213(9) Uani 1 1 d . . .
H16 H 0.5938 0.0574 1.0694 0.319 Uiso 1 1 calc R . .
H17 H 0.6162 0.1972 1.1082 0.319 Uiso 1 1 calc R . .
H18 H 0.7676 0.1075 1.1045 0.319 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 0.040(3) 0.049(3) 0.041(3) 0.005(2) 0.001(2) 0.000(2)
C2 0.054(3) 0.049(3) 0.042(3) -0.004(2) 0.006(2) 0.005(3)
C3 0.071(4) 0.074(4) 0.044(3) -0.016(3) 0.006(3) 0.029(3)
C4 0.056(4) 0.067(4) 0.058(4) -0.002(3) 0.006(3) 0.029(3)
C5 0.037(3) 0.041(3) 0.037(3) -0.002(2) 0.008(2) -0.002(2)
C6 0.056(3) 0.045(3) 0.040(3) -0.007(2) 0.005(2) 0.009(2)
C7 0.053(3) 0.052(3) 0.052(3) 0.001(3) 0.012(3) 0.020(3)
C8 0.038(3) 0.041(3) 0.039(3) 0.001(2) 0.007(2) -0.003(2)
C9 0.043(3) 0.059(3) 0.040(3) 0.002(2) 0.015(2) 0.002(2)
C10 0.054(3) 0.068(4) 0.035(3) 0.007(3) 0.009(2) -0.007(3)
C11 0.051(3) 0.045(3) 0.045(3) 0.011(2) 0.003(2) -0.005(2)
C12 0.048(3) 0.035(2) 0.038(3) -0.001(2) 0.000(2) -0.001(2)
C13 0.105(6) 0.097(6) 0.054(4) 0.026(4) -0.004(4) -0.051(5)
C14 0.081(5) 0.029(3) 0.169(9) 0.012(4) 0.058(6) -0.005(3)
C15 0.094(6) 0.065(4) 0.065(5) -0.014(4) 0.011(4) -0.034(4)
C16 0.055(4) 0.073(5) 0.118(8) 0.001(5) 0.017(5) -0.014(4)
C17 0.078(5) 0.068(5) 0.109(7) 0.000(4) 0.054(5) -0.010(4)
Fe1 0.0395(4) 0.0337(4) 0.0404(4) -0.0013(3) 0.0097(3) -0.0019(3)
O1 0.055(3) 0.084(3) 0.050(3) 0.003(2) -0.002(2) 0.020(2)
N1 0.083(4) 0.082(4) 0.042(3) -0.014(3) -0.003(3) 0.032(3)
C18 0.167(9) 0.128(8) 0.041(4) -0.014(4) 0.007(5) 0.087(7)
C19 0.33(2) 0.135(11) 0.254(18) -0.003(11) 0.245(18) 0.030(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 1.256(7) . ?
C1 C7 1.421(8) . ?
C1 C2 1.465(8) . ?
C2 N1 1.344(7) . ?
C2 C3 1.396(8) . ?
C3 C4 1.374(8) . ?
C4 C5 1.390(7) . ?
C5 C6 1.401(7) . ?
C5 C8 1.479(7) . ?
C6 C7 1.363(8) . ?
C8 C12 1.417(7) . ?
C8 C9 1.440(7) . ?
C8 Fe1 2.045(5) . ?
C9 C10 1.400(8) . ?
C9 Fe1 2.029(5) . ?
C10 C11 1.399(8) . ?
C10 Fe1 2.032(5) . ?
C11 C12 1.426(7) . ?
C11 Fe1 2.033(5) . ?
C12 Fe1 2.040(5) . ?
C13 C17 1.393(12) . ?
C13 C14 1.417(12) . ?
C13 Fe1 2.026(6) . ?
C14 C15 1.426(11) . ?
C14 Fe1 2.014(6) . ?
C15 C16 1.371(11) . ?
C15 Fe1 2.029(6) . ?
C16 C17 1.327(13) . ?
C16 Fe1 2.038(7) . ?
C17 Fe1 2.019(7) . ?
N1 C18 1.472(9) . ?
C18 C19 1.356(14) . ?

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 C7 120.3(5) . . ?
O1 C1 C2 117.1(5) . . ?
C7 C1 C2 122.6(5) . . ?
N1 C2 C3 122.6(5) . . ?
N1 C2 C1 111.7(5) . . ?
C3 C2 C1 125.6(5) . . ?
C4 C3 C2 132.7(5) . . ?
C3 C4 C5 131.4(5) . . ?
C4 C5 C6 121.8(5) . . ?
C4 C5 C8 119.5(5) . . ?
C6 C5 C8 118.7(4) . . ?
C7 C6 C5 132.7(5) . . ?
C6 C7 C1 132.5(5) . . ?
C12 C8 C9 106.6(4) . . ?
C12 C8 C5 126.2(5) . . ?
C9 C8 C5 127.2(5) . . ?
C12 C8 Fe1 69.5(3) . . ?
C9 C8 Fe1 68.7(3) . . ?
C5 C8 Fe1 127.3(3) . . ?
C10 C9 C8 108.7(5) . . ?
C10 C9 Fe1 69.9(3) . . ?
C8 C9 Fe1 69.9(3) . . ?
C11 C10 C9 108.3(5) . . ?
C11 C10 Fe1 69.9(3) . . ?
C9 C10 Fe1 69.7(3) . . ?
C10 C11 C12 108.5(5) . . ?
C10 C11 Fe1 69.8(3) . . ?
C12 C11 Fe1 69.8(3) . . ?
C8 C12 C11 108.0(5) . . ?
C8 C12 Fe1 69.9(3) . . ?
C11 C12 Fe1 69.2(3) . . ?
C17 C13 C14 106.0(7) . . ?
C17 C13 Fe1 69.6(4) . . ?
C14 C13 Fe1 69.0(4) . . ?
C13 C14 C15 106.0(7) . . ?
C13 C14 Fe1 69.9(4) . . ?
C15 C14 Fe1 69.9(4) . . ?
C16 C15 C14 108.2(8) . . ?
C16 C15 Fe1 70.7(4) . . ?
C14 C15 Fe1 68.8(4) . . ?
C17 C16 C15 108.7(8) . . ?
C17 C16 Fe1 70.1(5) . . ?
C15 C16 Fe1 70.0(4) . . ?
C16 C17 C13 111.2(8) . . ?
C16 C17 Fe1 71.7(5) . . ?
C13 C17 Fe1 70.1(4) . . ?
C14 Fe1 C17 67.6(3) . . ?
C14 Fe1 C13 41.1(3) . . ?
C17 Fe1 C13 40.3(3) . . ?
C14 Fe1 C9 109.2(3) . . ?
C17 Fe1 C9 160.0(4) . . ?
C13 Fe1 C9 124.1(3) . . ?
C14 Fe1 C15 41.3(3) . . ?
C17 Fe1 C15 65.6(4) . . ?
C13 Fe1 C15 68.1(3) . . ?
C9 Fe1 C15 126.0(3) . . ?
C14 Fe1 C10 123.5(3) . . ?
C17 Fe1 C10 158.2(4) . . ?
C13 Fe1 C10 159.9(4) . . ?
C9 Fe1 C10 40.3(2) . . ?
C15 Fe1 C10 109.0(3) . . ?
C14 Fe1 C11 158.2(3) . . ?
C17 Fe1 C11 122.7(3) . . ?
C13 Fe1 C11 158.6(4) . . ?
C9 Fe1 C11 67.9(2) . . ?
C15 Fe1 C11 121.6(3) . . ?
C10 Fe1 C11 40.3(2) . . ?
C14 Fe1 C16 68.0(3) . . ?
C17 Fe1 C16 38.2(4) . . ?
C13 Fe1 C16 67.0(4) . . ?
C9 Fe1 C16 160.9(3) . . ?
C15 Fe1 C16 39.4(3) . . ?
C10 Fe1 C16 124.2(4) . . ?
C11 Fe1 C16 107.3(3) . . ?
C14 Fe1 C12 160.0(3) . . ?
C17 Fe1 C12 107.4(3) . . ?
C13 Fe1 C12 122.6(3) . . ?
C9 Fe1 C12 68.5(2) . . ?
C15 Fe1 C12 156.1(3) . . ?
C10 Fe1 C12 68.5(2) . . ?
C11 Fe1 C12 41.0(2) . . ?
C16 Fe1 C12 120.9(3) . . ?
C14 Fe1 C8 124.4(3) . . ?
C17 Fe1 C8 122.8(3) . . ?
C13 Fe1 C8 107.6(3) . . ?
C9 Fe1 C8 41.4(2) . . ?
C15 Fe1 C8 162.7(3) . . ?
C10 Fe1 C8 68.9(2) . . ?
C11 Fe1 C8 68.7(2) . . ?
C16 Fe1 C8 156.1(3) . . ?
C12 Fe1 C8 40.59(19) . . ?
C2 N1 C18 124.9(6) . . ?
C19 C18 N1 115.3(8) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         2.122
_refine_diff_density_min         -1.175
_refine_diff_density_rms         0.226

# Attachment '7.cif'

data_7
_database_code_depnum_ccdc_archive 'CCDC 737291'
#TrackingRef '124567.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C17 H14 Fe O2'
_chemical_formula_weight         306.13

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'
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/n

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

_cell_length_a                   8.720(4)
_cell_length_b                   14.728(3)
_cell_length_c                   10.4776(18)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.76(2)
_cell_angle_gamma                90.00
_cell_volume                     1301.3(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       prism
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             632
_exptl_absorpt_coefficient_mu    1.156
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_correction_T_min  0.6879
_exptl_absorpt_correction_T_max  0.8018
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            3176
_diffrn_reflns_av_R_equivalents  0.0221
_diffrn_reflns_av_sigmaI/netI    0.0705
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.72
_diffrn_reflns_theta_max         27.50
_reflns_number_total             2989
_reflns_number_gt                1798
_reflns_threshold_expression     >2sigma(I)

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

_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^)+(0.1000P)^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         2989
_refine_ls_number_parameters     181
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0971
_refine_ls_R_factor_gt           0.0367
_refine_ls_wR_factor_ref         0.1406
_refine_ls_wR_factor_gt          0.1098
_refine_ls_goodness_of_fit_ref   0.839
_refine_ls_restrained_S_all      0.839
_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 0.3733(4) 0.4914(3) 1.2614(3) 0.0440(8) Uani 1 1 d . . .
C2 C 0.2769(5) 0.4217(3) 1.3015(3) 0.0456(9) Uani 1 1 d . . .
C3 C 0.1584(5) 0.3721(3) 1.2246(4) 0.0540(10) Uani 1 1 d . . .
H1 H 0.1088 0.3329 1.2712 0.065 Uiso 1 1 calc R . .
C4 C 0.0964(5) 0.3691(3) 1.0867(4) 0.0512(10) Uani 1 1 d . . .
H2 H 0.0143 0.3277 1.0577 0.061 Uiso 1 1 calc R . .
C5 C 0.1375(4) 0.4172(2) 0.9884(3) 0.0377(7) Uani 1 1 d . . .
C6 C 0.2549(5) 0.4846(3) 1.0123(3) 0.0445(8) Uani 1 1 d . . .
H3 H 0.2680 0.5130 0.9365 0.053 Uiso 1 1 calc R . .
C7 C 0.3529(5) 0.5158(3) 1.1261(4) 0.0469(9) Uani 1 1 d . . .
H4 H 0.4199 0.5622 1.1135 0.056 Uiso 1 1 calc R . .
C8 C 0.0495(4) 0.3991(2) 0.8493(3) 0.0414(8) Uani 1 1 d . . .
C9 C 0.0768(6) 0.4401(3) 0.7336(4) 0.0528(11) Uani 1 1 d . . .
H5 H 0.1540 0.4833 0.7319 0.063 Uiso 1 1 calc R . .
C10 C -0.0335(6) 0.4039(3) 0.6220(4) 0.0580(11) Uani 1 1 d . . .
H6 H -0.0416 0.4193 0.5344 0.070 Uiso 1 1 calc R . .
C11 C -0.1283(5) 0.3406(3) 0.6667(4) 0.0543(11) Uani 1 1 d . . .
H7 H -0.2101 0.3068 0.6135 0.065 Uiso 1 1 calc R . .
C12 C -0.0790(4) 0.3368(3) 0.8064(4) 0.0497(10) Uani 1 1 d . . .
H8 H -0.1225 0.3002 0.8605 0.060 Uiso 1 1 calc R . .
C13 C 0.3121(5) 0.2429(3) 0.8240(4) 0.0516(10) Uani 1 1 d . . .
H9 H 0.3738 0.2581 0.9074 0.062 Uiso 1 1 calc R . .
C14 C 0.3249(5) 0.2803(3) 0.7023(4) 0.0538(10) Uani 1 1 d . . .
H10 H 0.3972 0.3242 0.6916 0.065 Uiso 1 1 calc R . .
C15 C 0.2083(5) 0.2391(3) 0.6007(4) 0.0508(9) Uani 1 1 d . . .
H11 H 0.1900 0.2518 0.5112 0.061 Uiso 1 1 calc R . .
C16 C 0.1246(5) 0.1761(3) 0.6565(4) 0.0514(10) Uani 1 1 d . . .
H12 H 0.0419 0.1393 0.6111 0.062 Uiso 1 1 calc R . .
C17 C 0.1890(6) 0.1784(3) 0.7952(4) 0.0533(10) Uani 1 1 d . . .
H13 H 0.1554 0.1433 0.8568 0.064 Uiso 1 1 calc R . .
Fe1 Fe 0.10414(6) 0.30329(3) 0.72714(4) 0.03490(17) Uani 1 1 d . . .
O1 O 0.4777(4) 0.5280(2) 1.3505(3) 0.0653(9) Uani 1 1 d . . .
O2 O 0.3099(4) 0.4068(2) 1.4313(3) 0.0700(10) Uani 1 1 d . . .
H14 H 0.3831 0.4398 1.4691 0.105 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 0.050(2) 0.046(2) 0.0325(17) -0.0029(15) 0.0035(16) -0.0046(17)
C2 0.051(2) 0.054(2) 0.0288(16) -0.0002(16) 0.0047(15) -0.0044(18)
C3 0.063(3) 0.058(2) 0.037(2) 0.0081(18) 0.0055(18) -0.016(2)
C4 0.055(2) 0.052(2) 0.041(2) -0.0038(18) 0.0018(17) -0.0126(19)
C5 0.0393(18) 0.0388(17) 0.0332(16) -0.0057(14) 0.0063(14) 0.0031(15)
C6 0.052(2) 0.049(2) 0.0307(17) 0.0011(16) 0.0083(15) -0.0050(17)
C7 0.055(2) 0.046(2) 0.0399(19) -0.0008(17) 0.0109(16) -0.0101(18)
C8 0.049(2) 0.0400(18) 0.0325(17) -0.0074(14) 0.0053(15) 0.0095(16)
C9 0.075(3) 0.0400(19) 0.0347(18) 0.0001(16) -0.0017(19) -0.0020(19)
C10 0.079(3) 0.052(2) 0.0333(18) -0.0003(18) -0.0038(19) 0.012(2)
C11 0.043(2) 0.071(3) 0.039(2) -0.015(2) -0.0071(16) 0.009(2)
C12 0.041(2) 0.066(3) 0.0412(19) -0.0122(18) 0.0073(16) 0.0001(18)
C13 0.050(2) 0.058(2) 0.042(2) -0.0024(19) 0.0017(17) 0.0103(19)
C14 0.042(2) 0.066(3) 0.056(2) -0.004(2) 0.0189(18) -0.0001(19)
C15 0.057(2) 0.060(2) 0.0376(19) -0.0038(18) 0.0158(17) 0.009(2)
C16 0.061(2) 0.044(2) 0.047(2) -0.0100(17) 0.0101(19) -0.0025(18)
C17 0.065(3) 0.046(2) 0.048(2) 0.0106(17) 0.015(2) 0.0089(19)
Fe1 0.0394(3) 0.0367(3) 0.0273(2) -0.0023(2) 0.00597(17) -0.0027(2)
O1 0.073(2) 0.078(2) 0.0359(14) -0.0003(15) -0.0037(13) -0.0298(17)
O2 0.081(2) 0.089(2) 0.0316(14) 0.0050(15) -0.0021(14) -0.0352(19)

_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 1.249(4) . ?
C1 C7 1.430(5) . ?
C1 C2 1.455(6) . ?
C2 O2 1.335(4) . ?
C2 C3 1.352(5) . ?
C3 C4 1.408(5) . ?
C4 C5 1.372(5) . ?
C5 C6 1.401(5) . ?
C5 C8 1.488(5) . ?
C6 C7 1.358(5) . ?
C8 C9 1.427(5) . ?
C8 C12 1.430(6) . ?
C8 Fe1 2.042(3) . ?
C9 C10 1.416(6) . ?
C9 Fe1 2.032(4) . ?
C10 C11 1.403(7) . ?
C10 Fe1 2.043(4) . ?
C11 C12 1.418(5) . ?
C11 Fe1 2.039(4) . ?
C12 Fe1 2.040(4) . ?
C13 C17 1.407(6) . ?
C13 C14 1.419(6) . ?
C13 Fe1 2.043(4) . ?
C14 C15 1.408(6) . ?
C14 Fe1 2.035(4) . ?
C15 C16 1.398(6) . ?
C15 Fe1 2.021(4) . ?
C16 C17 1.419(6) . ?
C16 Fe1 2.039(4) . ?
C17 Fe1 2.042(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 C7 121.1(4) . . ?
O1 C1 C2 117.0(3) . . ?
C7 C1 C2 121.9(3) . . ?
O2 C2 C3 116.9(4) . . ?
O2 C2 C1 114.9(3) . . ?
C3 C2 C1 128.3(3) . . ?
C2 C3 C4 131.6(4) . . ?
C5 C4 C3 130.4(4) . . ?
C4 C5 C6 123.4(3) . . ?
C4 C5 C8 118.3(3) . . ?
C6 C5 C8 118.2(3) . . ?
C7 C6 C5 131.6(4) . . ?
C6 C7 C1 132.6(4) . . ?
C9 C8 C12 107.0(3) . . ?
C9 C8 C5 126.9(4) . . ?
C12 C8 C5 126.2(4) . . ?
C9 C8 Fe1 69.1(2) . . ?
C12 C8 Fe1 69.4(2) . . ?
C5 C8 Fe1 126.4(2) . . ?
C10 C9 C8 108.5(4) . . ?
C10 C9 Fe1 70.1(2) . . ?
C8 C9 Fe1 69.9(2) . . ?
C11 C10 C9 107.9(4) . . ?
C11 C10 Fe1 69.7(2) . . ?
C9 C10 Fe1 69.2(2) . . ?
C10 C11 C12 108.8(4) . . ?
C10 C11 Fe1 70.1(2) . . ?
C12 C11 Fe1 69.7(2) . . ?
C11 C12 C8 107.8(4) . . ?
C11 C12 Fe1 69.6(2) . . ?
C8 C12 Fe1 69.6(2) . . ?
C17 C13 C14 107.5(4) . . ?
C17 C13 Fe1 69.8(2) . . ?
C14 C13 Fe1 69.4(2) . . ?
C15 C14 C13 107.7(4) . . ?
C15 C14 Fe1 69.2(2) . . ?
C13 C14 Fe1 69.9(2) . . ?
C16 C15 C14 108.9(4) . . ?
C16 C15 Fe1 70.5(2) . . ?
C14 C15 Fe1 70.2(2) . . ?
C15 C16 C17 107.4(4) . . ?
C15 C16 Fe1 69.2(2) . . ?
C17 C16 Fe1 69.8(2) . . ?
C13 C17 C16 108.5(4) . . ?
C13 C17 Fe1 69.9(2) . . ?
C16 C17 Fe1 69.5(2) . . ?
C15 Fe1 C9 124.17(18) . . ?
C15 Fe1 C14 40.61(17) . . ?
C9 Fe1 C14 106.97(19) . . ?
C15 Fe1 C16 40.28(18) . . ?
C9 Fe1 C16 160.94(16) . . ?
C14 Fe1 C16 68.14(18) . . ?
C15 Fe1 C11 119.98(17) . . ?
C9 Fe1 C11 68.11(19) . . ?
C14 Fe1 C11 154.52(18) . . ?
C16 Fe1 C11 107.89(18) . . ?
C15 Fe1 C12 155.40(17) . . ?
C9 Fe1 C12 68.66(19) . . ?
C14 Fe1 C12 163.03(17) . . ?
C16 Fe1 C12 121.33(19) . . ?
C11 Fe1 C12 40.70(16) . . ?
C15 Fe1 C17 67.95(17) . . ?
C9 Fe1 C17 156.41(17) . . ?
C14 Fe1 C17 67.95(18) . . ?
C16 Fe1 C17 40.69(17) . . ?
C11 Fe1 C17 126.5(2) . . ?
C12 Fe1 C17 109.08(19) . . ?
C15 Fe1 C8 161.75(17) . . ?
C9 Fe1 C8 41.03(16) . . ?
C14 Fe1 C8 125.07(17) . . ?
C16 Fe1 C8 156.74(17) . . ?
C11 Fe1 C8 68.65(15) . . ?
C12 Fe1 C8 41.01(16) . . ?
C17 Fe1 C8 121.67(16) . . ?
C15 Fe1 C13 68.37(17) . . ?
C9 Fe1 C13 120.82(18) . . ?
C14 Fe1 C13 40.73(17) . . ?
C16 Fe1 C13 68.35(18) . . ?
C11 Fe1 C13 163.38(19) . . ?
C12 Fe1 C13 126.24(17) . . ?
C17 Fe1 C13 40.29(18) . . ?
C8 Fe1 C13 108.02(16) . . ?
C15 Fe1 C10 106.61(17) . . ?
C9 Fe1 C10 40.66(16) . . ?
C14 Fe1 C10 119.8(2) . . ?
C16 Fe1 C10 124.35(17) . . ?
C11 Fe1 C10 40.20(19) . . ?
C12 Fe1 C10 68.36(19) . . ?
C17 Fe1 C10 162.20(19) . . ?
C8 Fe1 C10 68.79(15) . . ?
C13 Fe1 C10 155.4(2) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.345
_refine_diff_density_min         -0.322
_refine_diff_density_rms         0.067