# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

data_global


_publ_contact_author_name        'Martin Lutz'
_publ_contact_author_address     
; Bijvoet Center for Biomolecular Research
  Crystal and Structural Chemistry
  Utrecht University
  Padualaan 8
  3584 CH Utrecht
  The Netherlands
;
_publ_contact_author_email       m.lutz@uu.nl
_publ_contact_author_fax         '[+31] 30 2533940'
_publ_contact_author_phone       '[+31] 30 2533902'



loop_
_publ_author_name
_publ_author_address
'Moelands, Marcel A. H.'
;  Organic Chemistry and Catalysis
   Debye Institute for Nanomaterials Science
   Utrecht University
   Universiteitsweg 99
   3584 CG Utrecht
   The Netherlands
;
'Schamhart, Daniel J.'
;  Organic Chemistry and Catalysis
   Debye Institute for Nanomaterials Science
   Utrecht University
   Universiteitsweg 99
   3584 CG Utrecht
   The Netherlands
;
'Lutz, Martin'
;  Bijvoet Center for Biomolecular Research
   Crystal and Structural Chemistry
   Utrecht University
   Padualaan 8
   3584 CH Utrecht
   The Netherlands
;
'Spek, Anthony L.'
;  Bijvoet Center for Biomolecular Research
   Crystal and Structural Chemistry
   Utrecht University
   Padualaan 8
   3584 CH Utrecht
   The Netherlands
;
'Klein Gebbink, Robertus J. M.'
;  Organic Chemistry and Catalysis
   Debye Institute for Nanomaterials Science
   Utrecht University
   Universiteitsweg 99
   3584 CG Utrecht
   The Netherlands
;

_journal_coden_Cambridge         222
_journal_name_full               'Dalton Trans.'


data_s3997a

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H30 Fe N6 O2, 2(C F3 O3 S)'
_chemical_formula_sum            'C24 H30 F6 Fe N6 O8 S2'
_chemical_formula_weight         764.51

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21'
_symmetry_space_group_name_Hall  'P 2yb'

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

_cell_length_a                   7.0198(6)
_cell_length_b                   18.956(2)
_cell_length_c                   11.9392(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.114(3)
_cell_angle_gamma                90.00
_cell_volume                     1518.4(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    11400
_cell_measurement_theta_min      1.78
_cell_measurement_theta_max      27.32

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.672
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             784
_exptl_absorpt_coefficient_mu    0.729
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.70
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            20320
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_av_sigmaI/netI    0.0395
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.78
_diffrn_reflns_theta_max         25.50
_reflns_number_total             5667
_reflns_number_gt                5254
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'Nonius COLLECT'
_computing_cell_refinement       Peakref
_computing_data_reduction        'EvalCCD, Sadabs'
_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 F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.0254P)²+0.3673P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(2)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         5667
_refine_ls_number_parameters     517
_refine_ls_number_restraints     454
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0317
_refine_ls_wR_factor_ref         0.0595
_refine_ls_wR_factor_gt          0.0568
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.490
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.32927(14) 0.49776(4) 0.65634(5) 0.01715(15) Uani 1 1 d . . .
O11 O 0.0409(6) 0.5191(2) 0.5328(4) 0.0240(10) Uani 1 1 d . . .
N11 N -0.1796(8) 0.4816(3) 0.3696(5) 0.0463(16) Uani 1 1 d . . .
H11A H -0.2335 0.5238 0.3549 0.056 Uiso 1 1 calc R . .
H11B H -0.2269 0.4464 0.3213 0.056 Uiso 1 1 calc R . .
N21 N 0.1902(7) 0.3950(3) 0.6057(4) 0.0192(11) Uani 1 1 d . . .
N31 N 0.5363(7) 0.4267(2) 0.7702(4) 0.0233(11) Uani 1 1 d . . .
C11 C -0.0287(9) 0.4711(3) 0.4636(5) 0.0250(13) Uani 1 1 d . . .
C21 C 0.0685(9) 0.3984(3) 0.4815(5) 0.0245(14) Uani 1 1 d . . .
H21 H 0.1565 0.3931 0.4297 0.029 Uiso 1 1 calc R . .
C31 C -0.0736(10) 0.3354(3) 0.4643(7) 0.0370(18) Uani 1 1 d . . .
H31A H -0.0090 0.2916 0.4488 0.044 Uiso 1 1 calc R . .
H31B H -0.1966 0.3438 0.3992 0.044 Uiso 1 1 calc R . .
C41 C -0.1185(12) 0.3317(5) 0.5834(7) 0.052(2) Uani 1 1 d . . .
H41A H -0.2516 0.3518 0.5768 0.062 Uiso 1 1 calc R . .
H41B H -0.1151 0.2822 0.6105 0.062 Uiso 1 1 calc R . .
C51 C 0.0440(9) 0.3749(3) 0.6676(6) 0.0300(15) Uani 1 1 d . . .
H51A H -0.0139 0.4176 0.6924 0.036 Uiso 1 1 calc R . .
H51B H 0.1099 0.3467 0.7382 0.036 Uiso 1 1 calc R . .
C61 C 0.3546(9) 0.3433(3) 0.6259(5) 0.0263(15) Uani 1 1 d . . .
H61A H 0.4127 0.3451 0.5598 0.032 Uiso 1 1 calc R . .
H61B H 0.3018 0.2952 0.6293 0.032 Uiso 1 1 calc R . .
C71 C 0.5143(9) 0.3589(3) 0.7387(5) 0.0204(13) Uani 1 1 d . . .
C81 C 0.6394(9) 0.3072(3) 0.8036(6) 0.0325(14) Uani 1 1 d . . .
H81 H 0.6220 0.2593 0.7796 0.039 Uiso 1 1 calc R . .
C91 C 0.7873(10) 0.3256(3) 0.9019(6) 0.0378(16) Uani 1 1 d . . .
H91 H 0.8754 0.2908 0.9459 0.045 Uiso 1 1 calc R . .
C101 C 0.8076(10) 0.3954(4) 0.9370(6) 0.0343(16) Uani 1 1 d . . .
H101 H 0.9068 0.4094 1.0063 0.041 Uiso 1 1 calc R . .
C111 C 0.6789(9) 0.4441(3) 0.8679(5) 0.0274(14) Uani 1 1 d . . .
H111 H 0.6925 0.4922 0.8909 0.033 Uiso 1 1 calc R . .
O12 O 0.4517(5) 0.4952(2) 0.5115(3) 0.0237(9) Uani 1 1 d . . .
N12 N 0.3488(7) 0.5448(2) 0.3325(4) 0.0317(11) Uani 1 1 d . . .
H12A H 0.3606 0.5049 0.2977 0.038 Uiso 1 1 calc R . .
H12B H 0.3076 0.5830 0.2906 0.038 Uiso 1 1 calc R . .
N22 N 0.3946(7) 0.6085(2) 0.6274(4) 0.0163(11) Uani 1 1 d . . .
N32 N 0.2551(7) 0.5517(2) 0.7946(4) 0.0201(11) Uani 1 1 d . . .
C12 C 0.3927(9) 0.5474(3) 0.4475(5) 0.0233(13) Uani 1 1 d . . .
C22 C 0.3674(8) 0.6174(3) 0.5005(5) 0.0189(13) Uani 1 1 d . . .
H22 H 0.2315 0.6367 0.4613 0.023 Uiso 1 1 calc R . .
C32 C 0.5264(11) 0.6715(3) 0.4941(6) 0.0303(16) Uani 1 1 d . . .
H32A H 0.5595 0.6676 0.4192 0.036 Uiso 1 1 calc R . .
H32B H 0.4819 0.7203 0.5026 0.036 Uiso 1 1 calc R . .
C42 C 0.6992(9) 0.6514(4) 0.5953(6) 0.0296(16) Uani 1 1 d . . .
H42A H 0.7885 0.6922 0.6228 0.036 Uiso 1 1 calc R . .
H42B H 0.7765 0.6128 0.5733 0.036 Uiso 1 1 calc R . .
C52 C 0.6090(9) 0.6269(3) 0.6900(5) 0.0280(14) Uani 1 1 d . . .
H52A H 0.6811 0.5852 0.7315 0.034 Uiso 1 1 calc R . .
H52B H 0.6158 0.6650 0.7478 0.034 Uiso 1 1 calc R . .
C62 C 0.2550(9) 0.6515(3) 0.6681(5) 0.0228(13) Uani 1 1 d . . .
H62A H 0.1263 0.6544 0.6055 0.027 Uiso 1 1 calc R . .
H62B H 0.3086 0.6999 0.6850 0.027 Uiso 1 1 calc R . .
C72 C 0.2208(8) 0.6208(3) 0.7767(5) 0.0208(13) Uani 1 1 d . . .
C82 C 0.1513(8) 0.6617(3) 0.8537(5) 0.0252(13) Uani 1 1 d . . .
H82 H 0.1304 0.7109 0.8406 0.030 Uiso 1 1 calc R . .
C92 C 0.1134(10) 0.6306(4) 0.9478(6) 0.0336(17) Uani 1 1 d . . .
H92 H 0.0630 0.6576 0.9998 0.040 Uiso 1 1 calc R . .
C102 C 0.1494(10) 0.5593(3) 0.9665(5) 0.0309(15) Uani 1 1 d . . .
H102 H 0.1260 0.5366 1.0322 0.037 Uiso 1 1 calc R . .
C112 C 0.2193(9) 0.5219(3) 0.8887(5) 0.0256(13) Uani 1 1 d . . .
H112 H 0.2436 0.4729 0.9017 0.031 Uiso 1 1 calc R . .
S1 S 0.1233(2) 0.16528(7) 0.77524(13) 0.0266(3) Uani 1 1 d D A .
F1A F 0.4674(14) 0.1174(13) 0.8666(12) 0.106(6) Uani 0.59(3) 1 d PDU A 1
F2A F 0.233(3) 0.0377(4) 0.8645(12) 0.103(6) Uani 0.59(3) 1 d PDU A 1
F3A F 0.302(3) 0.1218(8) 0.9905(6) 0.048(4) Uani 0.59(3) 1 d PDU A 1
F1B F 0.4341(18) 0.0766(9) 0.8495(11) 0.049(4) Uani 0.41(3) 1 d PDU A 2
F2B F 0.160(2) 0.0447(5) 0.8718(15) 0.050(4) Uani 0.41(3) 1 d PDU A 2
F3B F 0.337(4) 0.1275(13) 0.9875(10) 0.064(9) Uani 0.41(3) 1 d PDU A 2
O1 O 0.1363(7) 0.1397(2) 0.6640(4) 0.0388(12) Uani 1 1 d DU . .
O2 O 0.2155(9) 0.2317(2) 0.8121(4) 0.0696(17) Uani 1 1 d DU . .
O3 O -0.0677(6) 0.1566(3) 0.7934(4) 0.0412(12) Uani 1 1 d DU . .
C1 C 0.2804(10) 0.1042(4) 0.8776(5) 0.056(2) Uani 1 1 d DU . .
S2 S 0.3148(3) 0.35076(9) 0.21983(16) 0.0405(5) Uani 1 1 d D . .
F4A F 0.508(2) 0.2732(7) 0.1106(16) 0.068(5) Uani 0.541(7) 1 d PDU B 3
F5A F 0.330(2) 0.3537(9) 0.0046(9) 0.041(4) Uani 0.541(7) 1 d PDU B 3
F6A F 0.5939(15) 0.3848(6) 0.1404(10) 0.102(4) Uani 0.541(7) 1 d PDU B 3
O4A O 0.2234(15) 0.4179(4) 0.1992(8) 0.052(3) Uani 0.541(7) 1 d PDU B 3
O5A O 0.4478(18) 0.3311(6) 0.3287(8) 0.043(4) Uani 0.541(7) 1 d PDU B 3
O6A O 0.1469(12) 0.2962(5) 0.1752(8) 0.058(3) Uani 0.541(7) 1 d PDU B 3
C2A C 0.4427(15) 0.3389(5) 0.1133(8) 0.047(4) Uani 0.541(7) 1 d PDU B 3
F4B F 0.2242(13) 0.2527(4) 0.0795(6) 0.057(3) Uani 0.459(7) 1 d PDU B 4
F5B F 0.273(3) 0.3492(10) -0.0020(11) 0.040(5) Uani 0.459(7) 1 d PDU B 4
F6B F 0.5303(19) 0.2928(9) 0.1046(18) 0.063(5) Uani 0.459(7) 1 d PDU B 4
O4B O 0.4548(15) 0.4144(4) 0.2273(9) 0.050(3) Uani 0.459(7) 1 d PDU B 4
O5B O 0.4087(19) 0.3065(6) 0.3179(9) 0.028(3) Uani 0.459(7) 1 d PDU B 4
O6B O 0.1212(13) 0.3763(7) 0.2048(10) 0.062(4) Uani 0.459(7) 1 d PDU B 4
C2B C 0.3414(14) 0.3095(5) 0.0943(8) 0.026(3) Uani 0.459(7) 1 d PDU B 4


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N32 2.132(5) . ?
Fe1 O12 2.146(4) . ?
Fe1 N31 2.148(5) . ?
Fe1 O11 2.164(4) . ?
Fe1 N21 2.183(5) . ?
Fe1 N22 2.197(5) . ?
O11 C11 1.229(6) . ?
N11 C11 1.312(8) . ?
N11 H11A 0.8800 . ?
N11 H11B 0.8800 . ?
N21 C61 1.478(8) . ?
N21 C21 1.479(7) . ?
N21 C51 1.480(8) . ?
N31 C111 1.336(7) . ?
N31 C71 1.335(7) . ?
C11 C21 1.525(8) . ?
C21 C31 1.531(8) . ?
C21 H21 1.0000 . ?
C31 C41 1.545(11) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C41 C51 1.519(10) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C61 C71 1.506(8) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C71 C81 1.389(8) . ?
C81 C91 1.364(9) . ?
C81 H81 0.9500 . ?
C91 C101 1.382(9) . ?
C91 H91 0.9500 . ?
C101 C111 1.382(8) . ?
C101 H101 0.9500 . ?
C111 H111 0.9500 . ?
O12 C12 1.245(7) . ?
N12 C12 1.316(7) . ?
N12 H12A 0.8800 . ?
N12 H12B 0.8800 . ?
N22 C62 1.464(7) . ?
N22 C22 1.480(7) . ?
N22 C52 1.511(7) . ?
N32 C72 1.337(7) . ?
N32 C112 1.346(7) . ?
C12 C22 1.503(8) . ?
C22 C32 1.534(8) . ?
C22 H22 1.0000 . ?
C32 C42 1.489(10) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C42 C52 1.521(9) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C62 C72 1.502(8) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C72 C82 1.396(8) . ?
C82 C92 1.362(9) . ?
C82 H82 0.9500 . ?
C92 C102 1.381(9) . ?
C92 H92 0.9500 . ?
C102 C112 1.369(8) . ?
C102 H102 0.9500 . ?
C112 H112 0.9500 . ?
S1 O2 1.425(4) . ?
S1 O3 1.429(4) . ?
S1 O1 1.442(4) . ?
S1 C1 1.805(6) . ?
F1A C1 1.380(9) . ?
F2A C1 1.301(9) . ?
F3A C1 1.353(8) . ?
F1B C1 1.328(8) . ?
F2B C1 1.398(9) . ?
F3B C1 1.329(9) . ?
S2 O6B 1.404(8) . ?
S2 O5A 1.409(7) . ?
S2 O4A 1.414(6) . ?
S2 O5B 1.433(7) . ?
S2 O6A 1.540(6) . ?
S2 O4B 1.542(7) . ?
S2 C2B 1.749(9) . ?
S2 C2A 1.775(9) . ?
F4A C2A 1.331(9) . ?
F5A C2A 1.335(9) . ?
F6A C2A 1.336(9) . ?
F4B C2B 1.335(8) . ?
F5B C2B 1.340(9) . ?
F6B C2B 1.334(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
N32 Fe1 O12 151.82(18) . . ?
N32 Fe1 N31 94.88(17) . . ?
O12 Fe1 N31 97.99(17) . . ?
N32 Fe1 O11 92.60(17) . . ?
O12 Fe1 O11 88.34(14) . . ?
N31 Fe1 O11 150.70(17) . . ?
N32 Fe1 N21 116.82(19) . . ?
O12 Fe1 N21 90.51(18) . . ?
N31 Fe1 N21 77.26(18) . . ?
O11 Fe1 N21 74.09(17) . . ?
N32 Fe1 N22 76.90(17) . . ?
O12 Fe1 N22 75.13(17) . . ?
N31 Fe1 N22 124.41(19) . . ?
O11 Fe1 N22 84.88(16) . . ?
N21 Fe1 N22 154.94(16) . . ?
C11 O11 Fe1 115.2(4) . . ?
C11 N11 H11A 120.0 . . ?
C11 N11 H11B 120.0 . . ?
H11A N11 H11B 120.0 . . ?
C61 N21 C21 112.7(4) . . ?
C61 N21 C51 111.8(5) . . ?
C21 N21 C51 103.3(5) . . ?
C61 N21 Fe1 106.4(3) . . ?
C21 N21 Fe1 108.5(3) . . ?
C51 N21 Fe1 114.2(4) . . ?
C111 N31 C71 118.6(5) . . ?
C111 N31 Fe1 126.2(4) . . ?
C71 N31 Fe1 115.2(4) . . ?
O11 C11 N11 121.6(6) . . ?
O11 C11 C21 120.1(5) . . ?
N11 C11 C21 118.2(5) . . ?
N21 C21 C11 106.4(4) . . ?
N21 C21 C31 105.2(5) . . ?
C11 C21 C31 116.1(5) . . ?
N21 C21 H21 109.6 . . ?
C11 C21 H21 109.6 . . ?
C31 C21 H21 109.6 . . ?
C21 C31 C41 102.3(5) . . ?
C21 C31 H31A 111.3 . . ?
C41 C31 H31A 111.3 . . ?
C21 C31 H31B 111.3 . . ?
C41 C31 H31B 111.3 . . ?
H31A C31 H31B 109.2 . . ?
C51 C41 C31 105.5(6) . . ?
C51 C41 H41A 110.6 . . ?
C31 C41 H41A 110.6 . . ?
C51 C41 H41B 110.6 . . ?
C31 C41 H41B 110.6 . . ?
H41A C41 H41B 108.8 . . ?
N21 C51 C41 107.7(6) . . ?
N21 C51 H51A 110.2 . . ?
C41 C51 H51A 110.2 . . ?
N21 C51 H51B 110.2 . . ?
C41 C51 H51B 110.2 . . ?
H51A C51 H51B 108.5 . . ?
N21 C61 C71 110.9(5) . . ?
N21 C61 H61A 109.5 . . ?
C71 C61 H61A 109.5 . . ?
N21 C61 H61B 109.5 . . ?
C71 C61 H61B 109.5 . . ?
H61A C61 H61B 108.1 . . ?
N31 C71 C81 121.4(5) . . ?
N31 C71 C61 115.7(5) . . ?
C81 C71 C61 122.9(5) . . ?
C91 C81 C71 119.7(6) . . ?
C91 C81 H81 120.2 . . ?
C71 C81 H81 120.2 . . ?
C81 C91 C101 119.3(6) . . ?
C81 C91 H91 120.3 . . ?
C101 C91 H91 120.3 . . ?
C111 C101 C91 117.9(6) . . ?
C111 C101 H101 121.1 . . ?
C91 C101 H101 121.1 . . ?
N31 C111 C101 123.1(6) . . ?
N31 C111 H111 118.4 . . ?
C101 C111 H111 118.4 . . ?
C12 O12 Fe1 109.7(4) . . ?
C12 N12 H12A 120.0 . . ?
C12 N12 H12B 120.0 . . ?
H12A N12 H12B 120.0 . . ?
C62 N22 C22 112.3(4) . . ?
C62 N22 C52 111.9(4) . . ?
C22 N22 C52 106.8(4) . . ?
C62 N22 Fe1 106.7(3) . . ?
C22 N22 Fe1 107.5(3) . . ?
C52 N22 Fe1 111.5(3) . . ?
C72 N32 C112 118.4(5) . . ?
C72 N32 Fe1 114.8(4) . . ?
C112 N32 Fe1 126.4(4) . . ?
O12 C12 N12 122.9(6) . . ?
O12 C12 C22 120.2(5) . . ?
N12 C12 C22 116.9(5) . . ?
N22 C22 C12 109.5(5) . . ?
N22 C22 C32 104.5(5) . . ?
C12 C22 C32 113.0(5) . . ?
N22 C22 H22 109.9 . . ?
C12 C22 H22 109.9 . . ?
C32 C22 H22 109.9 . . ?
C42 C32 C22 102.6(5) . . ?
C42 C32 H32A 111.2 . . ?
C22 C32 H32A 111.2 . . ?
C42 C32 H32B 111.2 . . ?
C22 C32 H32B 111.2 . . ?
H32A C32 H32B 109.2 . . ?
C32 C42 C52 105.3(5) . . ?
C32 C42 H42A 110.7 . . ?
C52 C42 H42A 110.7 . . ?
C32 C42 H42B 110.7 . . ?
C52 C42 H42B 110.7 . . ?
H42A C42 H42B 108.8 . . ?
N22 C52 C42 105.9(5) . . ?
N22 C52 H52A 110.5 . . ?
C42 C52 H52A 110.5 . . ?
N22 C52 H52B 110.5 . . ?
C42 C52 H52B 110.5 . . ?
H52A C52 H52B 108.7 . . ?
N22 C62 C72 111.3(5) . . ?
N22 C62 H62A 109.4 . . ?
C72 C62 H62A 109.4 . . ?
N22 C62 H62B 109.4 . . ?
C72 C62 H62B 109.4 . . ?
H62A C62 H62B 108.0 . . ?
N32 C72 C82 121.3(5) . . ?
N32 C72 C62 116.7(5) . . ?
C82 C72 C62 121.9(5) . . ?
C92 C82 C72 119.6(6) . . ?
C92 C82 H82 120.2 . . ?
C72 C82 H82 120.2 . . ?
C82 C92 C102 119.1(6) . . ?
C82 C92 H92 120.5 . . ?
C102 C92 H92 120.5 . . ?
C112 C102 C92 118.8(6) . . ?
C112 C102 H102 120.6 . . ?
C92 C102 H102 120.6 . . ?
N32 C112 C102 122.8(6) . . ?
N32 C112 H112 118.6 . . ?
C102 C112 H112 118.6 . . ?
O2 S1 O3 114.6(3) . . ?
O2 S1 O1 115.8(3) . . ?
O3 S1 O1 114.7(3) . . ?
O2 S1 C1 103.1(3) . . ?
O3 S1 C1 103.7(3) . . ?
O1 S1 C1 102.5(3) . . ?
F1B C1 F3B 110.4(11) . . ?
F2A C1 F3A 108.0(9) . . ?
F2A C1 F1A 112.5(9) . . ?
F3A C1 F1A 102.6(10) . . ?
F1B C1 F2B 101.1(8) . . ?
F3B C1 F2B 108.6(12) . . ?
F2A C1 S1 117.0(8) . . ?
F1B C1 S1 117.5(7) . . ?
F3B C1 S1 113.7(11) . . ?
F3A C1 S1 112.6(7) . . ?
F1A C1 S1 103.2(7) . . ?
F2B C1 S1 104.2(7) . . ?
O5A S2 O4A 122.9(6) . . ?
O6B S2 O5B 120.1(8) . . ?
O5A S2 O6A 111.9(6) . . ?
O4A S2 O6A 106.4(5) . . ?
O6B S2 O4B 108.3(7) . . ?
O5B S2 O4B 106.2(6) . . ?
O6B S2 C2B 112.9(6) . . ?
O5B S2 C2B 107.4(7) . . ?
O4B S2 C2B 99.9(5) . . ?
O5A S2 C2A 106.8(7) . . ?
O4A S2 C2A 106.8(5) . . ?
O6A S2 C2A 99.4(5) . . ?
F4A C2A F5A 106.5(11) . . ?
F4A C2A F6A 111.1(11) . . ?
F5A C2A F6A 107.3(10) . . ?
F4A C2A S2 112.8(9) . . ?
F5A C2A S2 113.0(9) . . ?
F6A C2A S2 106.1(7) . . ?
F4B C2B F6B 112.2(10) . . ?
F4B C2B F5B 106.8(10) . . ?
F6B C2B F5B 107.9(11) . . ?
F4B C2B S2 104.9(6) . . ?
F6B C2B S2 112.4(10) . . ?
F5B C2B S2 112.5(10) . . ?

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
N32 Fe1 O11 C11 -142.5(4) . . . . ?
O12 Fe1 O11 C11 65.7(4) . . . . ?
N31 Fe1 O11 C11 -37.7(6) . . . . ?
N21 Fe1 O11 C11 -25.3(4) . . . . ?
N22 Fe1 O11 C11 140.9(4) . . . . ?
N32 Fe1 N21 C61 -119.5(4) . . . . ?
O12 Fe1 N21 C61 67.7(4) . . . . ?
N31 Fe1 N21 C61 -30.4(4) . . . . ?
O11 Fe1 N21 C61 155.8(4) . . . . ?
N22 Fe1 N21 C61 121.7(5) . . . . ?
N32 Fe1 N21 C21 119.1(4) . . . . ?
O12 Fe1 N21 C21 -53.8(4) . . . . ?
N31 Fe1 N21 C21 -151.9(4) . . . . ?
O11 Fe1 N21 C21 34.3(4) . . . . ?
N22 Fe1 N21 C21 0.3(7) . . . . ?
N32 Fe1 N21 C51 4.4(4) . . . . ?
O12 Fe1 N21 C51 -168.5(4) . . . . ?
N31 Fe1 N21 C51 93.4(4) . . . . ?
O11 Fe1 N21 C51 -80.4(4) . . . . ?
N22 Fe1 N21 C51 -114.4(5) . . . . ?
N32 Fe1 N31 C111 -46.5(5) . . . . ?
O12 Fe1 N31 C111 108.4(5) . . . . ?
O11 Fe1 N31 C111 -150.6(4) . . . . ?
N21 Fe1 N31 C111 -162.9(5) . . . . ?
N22 Fe1 N31 C111 31.0(6) . . . . ?
N32 Fe1 N31 C71 132.5(4) . . . . ?
O12 Fe1 N31 C71 -72.6(4) . . . . ?
O11 Fe1 N31 C71 28.3(6) . . . . ?
N21 Fe1 N31 C71 16.1(4) . . . . ?
N22 Fe1 N31 C71 -150.1(4) . . . . ?
Fe1 O11 C11 N11 -165.6(5) . . . . ?
Fe1 O11 C11 C21 10.5(7) . . . . ?
C61 N21 C21 C11 -155.9(5) . . . . ?
C51 N21 C21 C11 83.2(5) . . . . ?
Fe1 N21 C21 C11 -38.4(5) . . . . ?
C61 N21 C21 C31 80.4(6) . . . . ?
C51 N21 C21 C31 -40.4(6) . . . . ?
Fe1 N21 C21 C31 -162.1(4) . . . . ?
O11 C11 C21 N21 19.6(7) . . . . ?
N11 C11 C21 N21 -164.2(5) . . . . ?
O11 C11 C21 C31 136.2(6) . . . . ?
N11 C11 C21 C31 -47.5(8) . . . . ?
N21 C21 C31 C41 35.7(7) . . . . ?
C11 C21 C31 C41 -81.7(7) . . . . ?
C21 C31 C41 C51 -17.2(8) . . . . ?
C61 N21 C51 C41 -92.3(6) . . . . ?
C21 N21 C51 C41 29.1(7) . . . . ?
Fe1 N21 C51 C41 146.8(5) . . . . ?
C31 C41 C51 N21 -6.8(8) . . . . ?
C21 N21 C61 C71 159.8(5) . . . . ?
C51 N21 C61 C71 -84.4(6) . . . . ?
Fe1 N21 C61 C71 41.0(5) . . . . ?
C111 N31 C71 C81 -1.7(8) . . . . ?
Fe1 N31 C71 C81 179.3(4) . . . . ?
C111 N31 C71 C61 -178.3(5) . . . . ?
Fe1 N31 C71 C61 2.6(6) . . . . ?
N21 C61 C71 N31 -30.4(7) . . . . ?
N21 C61 C71 C81 153.1(5) . . . . ?
N31 C71 C81 C91 0.4(9) . . . . ?
C61 C71 C81 C91 176.8(6) . . . . ?
C71 C81 C91 C101 1.4(10) . . . . ?
C81 C91 C101 C111 -1.8(10) . . . . ?
C71 N31 C111 C101 1.2(9) . . . . ?
Fe1 N31 C111 C101 -179.8(5) . . . . ?
C91 C101 C111 N31 0.5(10) . . . . ?
N32 Fe1 O12 C12 -44.6(5) . . . . ?
N31 Fe1 O12 C12 -161.0(4) . . . . ?
O11 Fe1 O12 C12 47.7(4) . . . . ?
N21 Fe1 O12 C12 121.8(4) . . . . ?
N22 Fe1 O12 C12 -37.4(4) . . . . ?
N32 Fe1 N22 C62 -31.1(4) . . . . ?
O12 Fe1 N22 C62 152.5(4) . . . . ?
N31 Fe1 N22 C62 -118.0(4) . . . . ?
O11 Fe1 N22 C62 62.8(4) . . . . ?
N21 Fe1 N22 C62 95.5(5) . . . . ?
N32 Fe1 N22 C22 -151.7(3) . . . . ?
O12 Fe1 N22 C22 31.8(3) . . . . ?
N31 Fe1 N22 C22 121.4(3) . . . . ?
O11 Fe1 N22 C22 -57.8(3) . . . . ?
N21 Fe1 N22 C22 -25.1(6) . . . . ?
N32 Fe1 N22 C52 91.5(4) . . . . ?
O12 Fe1 N22 C52 -85.0(4) . . . . ?
N31 Fe1 N22 C52 4.6(4) . . . . ?
O11 Fe1 N22 C52 -174.6(4) . . . . ?
N21 Fe1 N22 C52 -141.9(5) . . . . ?
O12 Fe1 N32 C72 27.5(6) . . . . ?
N31 Fe1 N32 C72 144.5(4) . . . . ?
O11 Fe1 N32 C72 -63.9(4) . . . . ?
N21 Fe1 N32 C72 -137.3(4) . . . . ?
N22 Fe1 N32 C72 20.3(4) . . . . ?
O12 Fe1 N32 C112 -160.3(4) . . . . ?
N31 Fe1 N32 C112 -43.2(5) . . . . ?
O11 Fe1 N32 C112 108.4(5) . . . . ?
N21 Fe1 N32 C112 34.9(5) . . . . ?
N22 Fe1 N32 C112 -167.5(5) . . . . ?
Fe1 O12 C12 N12 -143.0(5) . . . . ?
Fe1 O12 C12 C22 36.5(6) . . . . ?
C62 N22 C22 C12 -141.1(5) . . . . ?
C52 N22 C22 C12 95.9(5) . . . . ?
Fe1 N22 C22 C12 -24.0(5) . . . . ?
C62 N22 C22 C32 97.5(5) . . . . ?
C52 N22 C22 C32 -25.5(6) . . . . ?
Fe1 N22 C22 C32 -145.4(4) . . . . ?
O12 C12 C22 N22 -7.8(7) . . . . ?
N12 C12 C22 N22 171.8(5) . . . . ?
O12 C12 C22 C32 108.4(6) . . . . ?
N12 C12 C22 C32 -72.0(7) . . . . ?
N22 C22 C32 C42 38.0(6) . . . . ?
C12 C22 C32 C42 -81.1(6) . . . . ?
C22 C32 C42 C52 -35.5(6) . . . . ?
C62 N22 C52 C42 -119.6(5) . . . . ?
C22 N22 C52 C42 3.6(6) . . . . ?
Fe1 N22 C52 C42 120.8(4) . . . . ?
C32 C42 C52 N22 20.4(6) . . . . ?
C22 N22 C62 C72 155.5(5) . . . . ?
C52 N22 C62 C72 -84.4(6) . . . . ?
Fe1 N22 C62 C72 37.9(5) . . . . ?
C112 N32 C72 C82 0.5(8) . . . . ?
Fe1 N32 C72 C82 173.5(4) . . . . ?
C112 N32 C72 C62 -177.7(5) . . . . ?
Fe1 N32 C72 C62 -4.7(7) . . . . ?
N22 C62 C72 N32 -23.6(7) . . . . ?
N22 C62 C72 C82 158.2(5) . . . . ?
N32 C72 C82 C92 -1.3(9) . . . . ?
C62 C72 C82 C92 176.8(6) . . . . ?
C72 C82 C92 C102 1.5(9) . . . . ?
C82 C92 C102 C112 -0.9(10) . . . . ?
C72 N32 C112 C102 0.1(9) . . . . ?
Fe1 N32 C112 C102 -172.0(5) . . . . ?
C92 C102 C112 N32 0.1(10) . . . . ?
O2 S1 C1 F2A -179.4(10) . . . . ?
O3 S1 C1 F2A 60.9(10) . . . . ?
O1 S1 C1 F2A -58.8(10) . . . . ?
O2 S1 C1 F1B -89.5(9) . . . . ?
O3 S1 C1 F1B 150.8(9) . . . . ?
O1 S1 C1 F1B 31.2(9) . . . . ?
O2 S1 C1 F3B 41.6(14) . . . . ?
O3 S1 C1 F3B -78.2(14) . . . . ?
O1 S1 C1 F3B 162.2(14) . . . . ?
O2 S1 C1 F3A 54.6(11) . . . . ?
O3 S1 C1 F3A -65.1(11) . . . . ?
O1 S1 C1 F3A 175.3(11) . . . . ?
O2 S1 C1 F1A -55.2(10) . . . . ?
O3 S1 C1 F1A -175.0(10) . . . . ?
O1 S1 C1 F1A 65.4(10) . . . . ?
O2 S1 C1 F2B 159.7(8) . . . . ?
O3 S1 C1 F2B 39.9(8) . . . . ?
O1 S1 C1 F2B -79.7(8) . . . . ?
O6B S2 C2A F4A -124.4(12) . . . . ?
O5A S2 C2A F4A 57.2(11) . . . . ?
O4A S2 C2A F4A -169.7(10) . . . . ?
O5B S2 C2A F4A 34.5(11) . . . . ?
O6A S2 C2A F4A -59.2(11) . . . . ?
O4B S2 C2A F4A 136.2(11) . . . . ?
C2B S2 C2A F4A -59.7(13) . . . . ?
O6B S2 C2A F5A -3.5(13) . . . . ?
O5A S2 C2A F5A 178.1(10) . . . . ?
O4A S2 C2A F5A -48.8(11) . . . . ?
O5B S2 C2A F5A 155.3(10) . . . . ?
O6A S2 C2A F5A 61.6(10) . . . . ?
O4B S2 C2A F5A -102.9(10) . . . . ?
C2B S2 C2A F5A 61.2(13) . . . . ?
O6B S2 C2A F6A 113.8(10) . . . . ?
O5A S2 C2A F6A -64.6(10) . . . . ?
O4A S2 C2A F6A 68.5(9) . . . . ?
O5B S2 C2A F6A -87.3(9) . . . . ?
O6A S2 C2A F6A 179.0(9) . . . . ?
O4B S2 C2A F6A 14.4(8) . . . . ?
C2B S2 C2A F6A 178.5(15) . . . . ?
O6B S2 C2B F4B -65.1(9) . . . . ?
O5A S2 C2B F4B 90.3(9) . . . . ?
O4A S2 C2B F4B -114.6(8) . . . . ?
O5B S2 C2B F4B 69.5(8) . . . . ?
O6A S2 C2B F4B -14.9(7) . . . . ?
O4B S2 C2B F4B -180.0(7) . . . . ?
C2A S2 C2B F4B 164.6(15) . . . . ?
O6B S2 C2B F6B 172.7(12) . . . . ?
O5A S2 C2B F6B -31.9(12) . . . . ?
O4A S2 C2B F6B 123.2(11) . . . . ?
O5B S2 C2B F6B -52.7(12) . . . . ?
O6A S2 C2B F6B -137.1(11) . . . . ?
O4B S2 C2B F6B 57.8(11) . . . . ?
C2A S2 C2B F6B 42.4(13) . . . . ?
O6B S2 C2B F5B 50.6(12) . . . . ?
O5A S2 C2B F5B -153.9(11) . . . . ?
O4A S2 C2B F5B 1.1(12) . . . . ?
O5B S2 C2B F5B -174.8(11) . . . . ?
O6A S2 C2B F5B 100.9(11) . . . . ?
O4B S2 C2B F5B -64.2(11) . . . . ?
C2A S2 C2B F5B -79.6(14) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.274
_refine_diff_density_min         -0.258
_refine_diff_density_rms         0.053
_database_code_depnum_ccdc_archive 'CCDC 972756'
data_global


_publ_contact_author_name        'Martin Lutz'
_publ_contact_author_address     
; Bijvoet Center for Biomolecular Research
  Crystal and Structural Chemistry
  Utrecht University
  Padualaan 8
  3584 CH Utrecht
  The Netherlands
;
_publ_contact_author_email       m.lutz@uu.nl
_publ_contact_author_fax         '[+31] 30 2533940'
_publ_contact_author_phone       '[+31] 30 2533902'



loop_
_publ_author_name
_publ_author_address
'Moelands, Marcel A. H.'
;  Organic Chemistry and Catalysis
   Debye Institute for Nanomaterials Science
   Utrecht University
   Universiteitsweg 99
   3584 CG Utrecht
   The Netherlands
;
'Schamhart, Daniel J.'
;  Organic Chemistry and Catalysis
   Debye Institute for Nanomaterials Science
   Utrecht University
   Universiteitsweg 99
   3584 CG Utrecht
   The Netherlands
;
'Lutz, Martin'
;  Bijvoet Center for Biomolecular Research
   Crystal and Structural Chemistry
   Utrecht University
   Padualaan 8
   3584 CH Utrecht
   The Netherlands
;
'Spek, Anthony L.'
;  Bijvoet Center for Biomolecular Research
   Crystal and Structural Chemistry
   Utrecht University
   Padualaan 8
   3584 CH Utrecht
   The Netherlands
;
'Klein Gebbink, Robertus J. M.'
;  Organic Chemistry and Catalysis
   Debye Institute for Nanomaterials Science
   Utrecht University
   Universiteitsweg 99
   3584 CG Utrecht
   The Netherlands
;

_journal_coden_Cambridge         222
_journal_name_full               'Dalton Trans.'



#===END



data_s4107a

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C12 H16 Cl2 Fe N2 O2'
_chemical_formula_sum            'C12 H16 Cl2 Fe N2 O2'
_chemical_formula_weight         347.02

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   'P 65'
_symmetry_space_group_name_Hall  'P 65'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x-y, x, z+5/6'
'-y, x-y, z+2/3'
'-x, -y, z+1/2'
'-x+y, -x, z+1/3'
'y, -x+y, z+1/6'

_cell_length_a                   8.3897(1)
_cell_length_b                   8.3897(1)
_cell_length_c                   35.4893(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     2163.32(5)
_cell_formula_units_Z            6
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    18261
_cell_measurement_theta_min      1.02
_cell_measurement_theta_max      27.48

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1068
_exptl_absorpt_coefficient_mu    1.414
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.55
_exptl_absorpt_correction_T_max  0.88
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11159
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_av_sigmaI/netI    0.0318
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_theta_min         2.86
_diffrn_reflns_theta_max         27.44
_reflns_number_total             3256
_reflns_number_gt                3026
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'Nonius COLLECT'
_computing_cell_refinement       HKL2000
_computing_data_reduction        'HKL2000, denzox, sadabs'
_computing_structure_solution    'SIR-97 (Altomare et al., 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.0177P)²+0.6645P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.015(11)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         3256
_refine_ls_number_parameters     173
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0300
_refine_ls_R_factor_gt           0.0252
_refine_ls_wR_factor_ref         0.0528
_refine_ls_wR_factor_gt          0.0507
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.072
_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
Fe1 Fe 0.56989(4) 0.41111(4) 0.502635(5) 0.02084(8) Uani 1 1 d . . .
Cl1 Cl 0.35644(8) 0.35502(8) 0.549707(15) 0.03043(13) Uani 1 1 d . . .
Cl2 Cl 0.82696(8) 0.41312(8) 0.524231(14) 0.02719(13) Uani 1 1 d . . .
O1 O 0.4073(2) 0.1166(2) 0.48050(4) 0.0255(3) Uani 1 1 d . . .
O2 O 0.1900(2) -0.0585(2) 0.43819(4) 0.0238(3) Uani 1 1 d . . .
N1 N 0.6840(3) 0.7050(2) 0.49393(4) 0.0216(4) Uani 1 1 d . . .
N2 N 0.5023(2) 0.4306(2) 0.44446(4) 0.0189(4) Uani 1 1 d . . .
C1 C 0.6257(3) 0.7505(3) 0.46268(6) 0.0224(4) Uani 1 1 d . . .
C2 C 0.7008(3) 0.9306(3) 0.45060(6) 0.0273(5) Uani 1 1 d . . .
H2 H 0.6590 0.9585 0.4280 0.033 Uiso 1 1 calc R . .
C3 C 0.8375(3) 1.0694(3) 0.47193(6) 0.0290(5) Uani 1 1 d . . .
H3 H 0.8902 1.1942 0.4643 0.035 Uiso 1 1 calc R . .
C4 C 0.8967(3) 1.0243(3) 0.50444(6) 0.0289(5) Uani 1 1 d . . .
H4 H 0.9898 1.1175 0.5197 0.035 Uiso 1 1 calc R . .
C5 C 0.8180(3) 0.8414(3) 0.51435(6) 0.0248(4) Uani 1 1 d . . .
H5 H 0.8601 0.8104 0.5365 0.030 Uiso 1 1 calc R . .
C6 C 0.4724(3) 0.5906(3) 0.44207(7) 0.0260(5) Uani 1 1 d . . .
H6A H 0.3525 0.5588 0.4535 0.031 Uiso 1 1 calc R . .
H6B H 0.4708 0.6238 0.4154 0.031 Uiso 1 1 calc R . .
C7 C 0.3425(3) 0.2610(3) 0.42910(5) 0.0192(4) Uani 1 1 d . . .
H7 H 0.2292 0.2716 0.4308 0.023 Uiso 1 1 calc R . .
C8 C 0.3837(3) 0.2425(3) 0.38714(5) 0.0260(5) Uani 1 1 d . . .
H8A H 0.3801 0.1242 0.3827 0.031 Uiso 1 1 calc R . .
H8B H 0.2930 0.2492 0.3704 0.031 Uiso 1 1 calc R . .
C9 C 0.5772(3) 0.4051(3) 0.38020(6) 0.0303(5) Uani 1 1 d . . .
H9A H 0.6503 0.3680 0.3643 0.036 Uiso 1 1 calc R . .
H9B H 0.5719 0.5080 0.3678 0.036 Uiso 1 1 calc R . .
C10 C 0.6588(3) 0.4592(3) 0.41962(5) 0.0257(5) Uani 1 1 d . . .
H10A H 0.7096 0.3807 0.4279 0.031 Uiso 1 1 calc R . .
H10B H 0.7584 0.5895 0.4202 0.031 Uiso 1 1 calc R . .
C11 C 0.3176(3) 0.1000(3) 0.45233(5) 0.0199(4) Uani 1 1 d . . .
C12 C 0.1599(3) -0.2264(3) 0.45644(6) 0.0275(5) Uani 1 1 d . . .
H12A H 0.0660 -0.2617 0.4761 0.041 Uiso 1 1 calc R . .
H12B H 0.2752 -0.2056 0.4678 0.041 Uiso 1 1 calc R . .
H12C H 0.1182 -0.3252 0.4377 0.041 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N2 2.1686(16) . ?
Fe1 N1 2.1749(18) . ?
Fe1 Cl2 2.2810(6) . ?
Fe1 O1 2.2830(15) . ?
Fe1 Cl1 2.3187(6) . ?
O1 C11 1.217(2) . ?
O2 C11 1.320(2) . ?
O2 C12 1.453(3) . ?
N1 C1 1.342(3) . ?
N1 C5 1.346(3) . ?
N2 C6 1.486(3) . ?
N2 C7 1.487(3) . ?
N2 C10 1.498(3) . ?
C1 C2 1.383(3) . ?
C1 C6 1.504(3) . ?
C2 C3 1.382(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.381(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.379(3) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C11 1.505(3) . ?
C7 C8 1.554(3) . ?
C7 H7 1.0000 . ?
C8 C9 1.531(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.524(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?

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
N2 Fe1 N1 76.28(6) . . ?
N2 Fe1 Cl2 126.96(5) . . ?
N1 Fe1 Cl2 99.25(5) . . ?
N2 Fe1 O1 73.55(6) . . ?
N1 Fe1 O1 149.78(6) . . ?
Cl2 Fe1 O1 100.05(4) . . ?
N2 Fe1 Cl1 119.78(5) . . ?
N1 Fe1 Cl1 100.95(5) . . ?
Cl2 Fe1 Cl1 113.01(2) . . ?
O1 Fe1 Cl1 92.60(4) . . ?
C11 O1 Fe1 114.04(14) . . ?
C11 O2 C12 117.87(16) . . ?
C1 N1 C5 118.11(19) . . ?
C1 N1 Fe1 115.05(14) . . ?
C5 N1 Fe1 126.47(14) . . ?
C6 N2 C7 111.40(17) . . ?
C6 N2 C10 110.61(17) . . ?
C7 N2 C10 103.65(15) . . ?
C6 N2 Fe1 106.92(12) . . ?
C7 N2 Fe1 114.92(12) . . ?
C10 N2 Fe1 109.33(12) . . ?
N1 C1 C2 122.4(2) . . ?
N1 C1 C6 114.75(19) . . ?
C2 C1 C6 122.89(19) . . ?
C3 C2 C1 118.9(2) . . ?
C3 C2 H2 120.5 . . ?
C1 C2 H2 120.5 . . ?
C4 C3 C2 119.2(2) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C5 C4 C3 118.7(2) . . ?
C5 C4 H4 120.7 . . ?
C3 C4 H4 120.7 . . ?
N1 C5 C4 122.7(2) . . ?
N1 C5 H5 118.6 . . ?
C4 C5 H5 118.6 . . ?
N2 C6 C1 108.83(18) . . ?
N2 C6 H6A 109.9 . . ?
C1 C6 H6A 109.9 . . ?
N2 C6 H6B 109.9 . . ?
C1 C6 H6B 109.9 . . ?
H6A C6 H6B 108.3 . . ?
N2 C7 C11 108.19(16) . . ?
N2 C7 C8 107.92(17) . . ?
C11 C7 C8 111.93(17) . . ?
N2 C7 H7 109.6 . . ?
C11 C7 H7 109.6 . . ?
C8 C7 H7 109.6 . . ?
C9 C8 C7 104.77(16) . . ?
C9 C8 H8A 110.8 . . ?
C7 C8 H8A 110.8 . . ?
C9 C8 H8B 110.8 . . ?
C7 C8 H8B 110.8 . . ?
H8A C8 H8B 108.9 . . ?
C10 C9 C8 103.67(17) . . ?
C10 C9 H9A 111.0 . . ?
C8 C9 H9A 111.0 . . ?
C10 C9 H9B 111.0 . . ?
C8 C9 H9B 111.0 . . ?
H9A C9 H9B 109.0 . . ?
N2 C10 C9 105.37(17) . . ?
N2 C10 H10A 110.7 . . ?
C9 C10 H10A 110.7 . . ?
N2 C10 H10B 110.7 . . ?
C9 C10 H10B 110.7 . . ?
H10A C10 H10B 108.8 . . ?
O1 C11 O2 124.8(2) . . ?
O1 C11 C7 123.14(19) . . ?
O2 C11 C7 112.00(17) . . ?
O2 C12 H12A 109.5 . . ?
O2 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
O2 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Fe1 O1 C11 -19.01(14) . . . . ?
N1 Fe1 O1 C11 -15.8(2) . . . . ?
Cl2 Fe1 O1 C11 -144.76(14) . . . . ?
Cl1 Fe1 O1 C11 101.32(14) . . . . ?
N2 Fe1 N1 C1 14.06(15) . . . . ?
Cl2 Fe1 N1 C1 140.02(14) . . . . ?
O1 Fe1 N1 C1 10.9(2) . . . . ?
Cl1 Fe1 N1 C1 -104.20(15) . . . . ?
N2 Fe1 N1 C5 -158.74(18) . . . . ?
Cl2 Fe1 N1 C5 -32.78(17) . . . . ?
O1 Fe1 N1 C5 -161.91(15) . . . . ?
Cl1 Fe1 N1 C5 83.00(17) . . . . ?
N1 Fe1 N2 C6 -32.29(14) . . . . ?
Cl2 Fe1 N2 C6 -123.63(12) . . . . ?
O1 Fe1 N2 C6 146.05(14) . . . . ?
Cl1 Fe1 N2 C6 62.61(14) . . . . ?
N1 Fe1 N2 C7 -156.48(15) . . . . ?
Cl2 Fe1 N2 C7 112.18(13) . . . . ?
O1 Fe1 N2 C7 21.85(13) . . . . ?
Cl1 Fe1 N2 C7 -61.58(14) . . . . ?
N1 Fe1 N2 C10 87.49(14) . . . . ?
Cl2 Fe1 N2 C10 -3.85(16) . . . . ?
O1 Fe1 N2 C10 -94.17(14) . . . . ?
Cl1 Fe1 N2 C10 -177.61(12) . . . . ?
C5 N1 C1 C2 1.3(3) . . . . ?
Fe1 N1 C1 C2 -172.11(17) . . . . ?
C5 N1 C1 C6 -178.48(19) . . . . ?
Fe1 N1 C1 C6 8.1(2) . . . . ?
N1 C1 C2 C3 -1.7(3) . . . . ?
C6 C1 C2 C3 178.1(2) . . . . ?
C1 C2 C3 C4 0.7(3) . . . . ?
C2 C3 C4 C5 0.6(3) . . . . ?
C1 N1 C5 C4 0.0(3) . . . . ?
Fe1 N1 C5 C4 172.62(16) . . . . ?
C3 C4 C5 N1 -1.0(3) . . . . ?
C7 N2 C6 C1 172.35(17) . . . . ?
C10 N2 C6 C1 -72.9(2) . . . . ?
Fe1 N2 C6 C1 46.0(2) . . . . ?
N1 C1 C6 N2 -36.7(3) . . . . ?
C2 C1 C6 N2 143.5(2) . . . . ?
C6 N2 C7 C11 -144.21(17) . . . . ?
C10 N2 C7 C11 96.82(18) . . . . ?
Fe1 N2 C7 C11 -22.4(2) . . . . ?
C6 N2 C7 C8 94.5(2) . . . . ?
C10 N2 C7 C8 -24.5(2) . . . . ?
Fe1 N2 C7 C8 -143.70(13) . . . . ?
N2 C7 C8 C9 2.3(2) . . . . ?
C11 C7 C8 C9 -116.7(2) . . . . ?
C7 C8 C9 C10 20.4(2) . . . . ?
C6 N2 C10 C9 -81.7(2) . . . . ?
C7 N2 C10 C9 37.8(2) . . . . ?
Fe1 N2 C10 C9 160.84(14) . . . . ?
C8 C9 C10 N2 -36.4(2) . . . . ?
Fe1 O1 C11 O2 -167.98(15) . . . . ?
Fe1 O1 C11 C7 13.0(2) . . . . ?
C12 O2 C11 O1 -3.1(3) . . . . ?
C12 O2 C11 C7 176.07(17) . . . . ?
N2 C7 C11 O1 5.6(3) . . . . ?
C8 C7 C11 O1 124.4(2) . . . . ?
N2 C7 C11 O2 -173.55(15) . . . . ?
C8 C7 C11 O2 -54.8(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        27.44
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.205
_refine_diff_density_min         -0.209
_refine_diff_density_rms         0.045
_database_code_depnum_ccdc_archive 'CCDC 972757'
data_global


_publ_contact_author_name        'Martin Lutz'
_publ_contact_author_address     
; Bijvoet Center for Biomolecular Research
  Crystal and Structural Chemistry
  Utrecht University
  Padualaan 8
  3584 CH Utrecht
  The Netherlands
;
_publ_contact_author_email       m.lutz@uu.nl
_publ_contact_author_fax         '[+31] 30 2533940'
_publ_contact_author_phone       '[+31] 30 2533902'



loop_
_publ_author_name
_publ_author_address
'Moelands, Marcel A. H.'
;  Organic Chemistry and Catalysis
   Debye Institute for Nanomaterials Science
   Utrecht University
   Universiteitsweg 99
   3584 CG Utrecht
   The Netherlands
;
'Schamhart, Daniel J.'
;  Organic Chemistry and Catalysis
   Debye Institute for Nanomaterials Science
   Utrecht University
   Universiteitsweg 99
   3584 CG Utrecht
   The Netherlands
;
'Lutz, Martin'
;  Bijvoet Center for Biomolecular Research
   Crystal and Structural Chemistry
   Utrecht University
   Padualaan 8
   3584 CH Utrecht
   The Netherlands
;
'Spek, Anthony L.'
;  Bijvoet Center for Biomolecular Research
   Crystal and Structural Chemistry
   Utrecht University
   Padualaan 8
   3584 CH Utrecht
   The Netherlands
;
'Klein Gebbink, Robertus J. M.'
;  Organic Chemistry and Catalysis
   Debye Institute for Nanomaterials Science
   Utrecht University
   Universiteitsweg 99
   3584 CG Utrecht
   The Netherlands
;

_journal_coden_Cambridge         222
_journal_name_full               'Dalton Trans.'



#===END



data_s4082a

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C13 H20 Cl2 Fe N2 O3'
_chemical_formula_sum            'C13 H20 Cl2 Fe N2 O3'
_chemical_formula_weight         379.06

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'

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

_cell_length_a                   11.5923(1)
_cell_length_b                   11.6358(1)
_cell_length_c                   12.1043(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1632.70(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    48227
_cell_measurement_theta_min      1.02
_cell_measurement_theta_max      27.48

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             784
_exptl_absorpt_coefficient_mu    1.260
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4730
_exptl_absorpt_correction_T_max  0.8502
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            28909
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_av_sigmaI/netI    0.0228
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.43
_diffrn_reflns_theta_max         27.51
_reflns_number_total             3728
_reflns_number_gt                3538
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'Nonius COLLECT'
_computing_cell_refinement       HKL2000
_computing_data_reduction        'HKL2000, denzox, sadabs'
_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 F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.0211P)²+0.4822P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.000(10)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         3728
_refine_ls_number_parameters     196
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0251
_refine_ls_R_factor_gt           0.0223
_refine_ls_wR_factor_ref         0.0503
_refine_ls_wR_factor_gt          0.0491
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_restrained_S_all      1.071
_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
Fe1 Fe 0.35452(2) 0.16494(2) 0.226006(19) 0.01886(6) Uani 1 1 d . . .
Cl1 Cl 0.41845(4) -0.02326(3) 0.15320(4) 0.02337(9) Uani 1 1 d . . .
Cl2 Cl 0.34073(5) 0.25888(4) 0.05649(4) 0.03232(11) Uani 1 1 d . . .
O1 O 0.31272(10) 0.31213(10) 0.33576(10) 0.0230(3) Uani 1 1 d . . .
O2 O 0.28498(11) 0.37038(11) 0.50956(11) 0.0258(3) Uani 1 1 d . . .
O3 O 0.52410(10) 0.22836(11) 0.26622(11) 0.0253(3) Uani 1 1 d . . .
H3O H 0.5263(18) 0.293(2) 0.2827(18) 0.028(6) Uiso 1 1 d . . .
N1 N 0.17396(12) 0.11411(12) 0.24368(12) 0.0222(3) Uani 1 1 d . . .
N2 N 0.34136(12) 0.08656(11) 0.39890(11) 0.0186(3) Uani 1 1 d . . .
C1 C 0.15147(16) 0.03723(14) 0.32329(13) 0.0218(3) Uani 1 1 d . . .
C2 C 0.04116(16) -0.00276(18) 0.34419(16) 0.0305(4) Uani 1 1 d . . .
H2 H 0.0275 -0.0573 0.4011 0.037 Uiso 1 1 calc R . .
C3 C -0.04874(16) 0.03836(19) 0.28052(17) 0.0357(5) Uani 1 1 d . . .
H3 H -0.1251 0.0115 0.2924 0.043 Uiso 1 1 calc R . .
C4 C -0.02649(17) 0.11895(18) 0.19941(16) 0.0328(5) Uani 1 1 d . . .
H4 H -0.0872 0.1491 0.1554 0.039 Uiso 1 1 calc R . .
C5 C 0.08588(16) 0.15484(16) 0.18367(15) 0.0270(4) Uani 1 1 d . . .
H5 H 0.1013 0.2105 0.1282 0.032 Uiso 1 1 calc R . .
C6 C 0.25455(15) -0.00593(15) 0.38613(15) 0.0232(4) Uani 1 1 d . . .
H6A H 0.2299 -0.0332 0.4599 0.028 Uiso 1 1 calc R . .
H6B H 0.2894 -0.0716 0.3462 0.028 Uiso 1 1 calc R . .
C7 C 0.30184(15) 0.17144(15) 0.48298(13) 0.0201(3) Uani 1 1 d . . .
H7 H 0.2221 0.1512 0.5078 0.024 Uiso 1 1 calc R . .
C8 C 0.38548(16) 0.16063(17) 0.58066(15) 0.0276(4) Uani 1 1 d . . .
H8A H 0.3941 0.2346 0.6202 0.033 Uiso 1 1 calc R . .
H8B H 0.3600 0.1007 0.6334 0.033 Uiso 1 1 calc R . .
C9 C 0.49646(17) 0.12641(18) 0.52262(17) 0.0304(4) Uani 1 1 d . . .
H9A H 0.5328 0.1931 0.4856 0.037 Uiso 1 1 calc R . .
H9B H 0.5523 0.0918 0.5749 0.037 Uiso 1 1 calc R . .
C10 C 0.45390(15) 0.03895(16) 0.43949(16) 0.0267(4) Uani 1 1 d . . .
H10A H 0.5094 0.0305 0.3779 0.032 Uiso 1 1 calc R . .
H10B H 0.4426 -0.0369 0.4749 0.032 Uiso 1 1 calc R . .
C11 C 0.30172(14) 0.29107(15) 0.43372(15) 0.0195(3) Uani 1 1 d . . .
C12 C 0.28626(17) 0.48845(16) 0.47171(17) 0.0300(4) Uani 1 1 d . . .
H12A H 0.3652 0.5102 0.4515 0.045 Uiso 1 1 calc R . .
H12B H 0.2586 0.5389 0.5309 0.045 Uiso 1 1 calc R . .
H12C H 0.2359 0.4962 0.4071 0.045 Uiso 1 1 calc R . .
C13 C 0.63241(16) 0.19058(17) 0.22571(19) 0.0357(4) Uani 1 1 d . . .
H13A H 0.6351 0.1064 0.2269 0.054 Uiso 1 1 calc R . .
H13B H 0.6941 0.2214 0.2725 0.054 Uiso 1 1 calc R . .
H13C H 0.6428 0.2178 0.1498 0.054 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O3 2.1554(12) . ?
Fe1 N1 2.1856(14) . ?
Fe1 O1 2.2210(12) . ?
Fe1 N2 2.2880(13) . ?
Fe1 Cl2 2.3303(5) . ?
Fe1 Cl1 2.4742(5) . ?
O1 C11 1.218(2) . ?
O2 C11 1.316(2) . ?
O2 C12 1.448(2) . ?
O3 C13 1.418(2) . ?
O3 H3O 0.77(2) . ?
N1 C5 1.340(2) . ?
N1 C1 1.340(2) . ?
N2 C6 1.481(2) . ?
N2 C7 1.490(2) . ?
N2 C10 1.500(2) . ?
C1 C2 1.384(3) . ?
C1 C6 1.503(3) . ?
C2 C3 1.382(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.382(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.381(3) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C11 1.514(2) . ?
C7 C8 1.534(2) . ?
C7 H7 1.0000 . ?
C8 C9 1.519(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.514(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?

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
O3 Fe1 N1 160.73(5) . . ?
O3 Fe1 O1 78.46(5) . . ?
N1 Fe1 O1 86.63(5) . . ?
O3 Fe1 N2 89.47(5) . . ?
N1 Fe1 N2 74.86(5) . . ?
O1 Fe1 N2 75.27(5) . . ?
O3 Fe1 Cl2 95.79(4) . . ?
N1 Fe1 Cl2 98.48(4) . . ?
O1 Fe1 Cl2 98.63(3) . . ?
N2 Fe1 Cl2 171.04(4) . . ?
O3 Fe1 Cl1 96.33(4) . . ?
N1 Fe1 Cl1 94.71(4) . . ?
O1 Fe1 Cl1 163.93(3) . . ?
N2 Fe1 Cl1 89.60(4) . . ?
Cl2 Fe1 Cl1 97.011(18) . . ?
C11 O1 Fe1 116.75(11) . . ?
C11 O2 C12 116.29(14) . . ?
C13 O3 Fe1 128.57(11) . . ?
C13 O3 H3O 111.1(16) . . ?
Fe1 O3 H3O 114.7(15) . . ?
C5 N1 C1 118.53(16) . . ?
C5 N1 Fe1 125.53(12) . . ?
C1 N1 Fe1 115.92(12) . . ?
C6 N2 C7 110.11(13) . . ?
C6 N2 C10 110.90(13) . . ?
C7 N2 C10 106.76(13) . . ?
C6 N2 Fe1 103.85(10) . . ?
C7 N2 Fe1 112.39(10) . . ?
C10 N2 Fe1 112.88(11) . . ?
N1 C1 C2 122.37(17) . . ?
N1 C1 C6 115.61(16) . . ?
C2 C1 C6 121.98(16) . . ?
C3 C2 C1 118.58(19) . . ?
C3 C2 H2 120.7 . . ?
C1 C2 H2 120.7 . . ?
C2 C3 C4 119.38(18) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C5 C4 C3 118.63(18) . . ?
C5 C4 H4 120.7 . . ?
C3 C4 H4 120.7 . . ?
N1 C5 C4 122.49(18) . . ?
N1 C5 H5 118.8 . . ?
C4 C5 H5 118.8 . . ?
N2 C6 C1 110.49(14) . . ?
N2 C6 H6A 109.6 . . ?
C1 C6 H6A 109.6 . . ?
N2 C6 H6B 109.6 . . ?
C1 C6 H6B 109.6 . . ?
H6A C6 H6B 108.1 . . ?
N2 C7 C11 109.92(13) . . ?
N2 C7 C8 106.13(14) . . ?
C11 C7 C8 112.29(15) . . ?
N2 C7 H7 109.5 . . ?
C11 C7 H7 109.5 . . ?
C8 C7 H7 109.5 . . ?
C9 C8 C7 101.56(14) . . ?
C9 C8 H8A 111.5 . . ?
C7 C8 H8A 111.5 . . ?
C9 C8 H8B 111.5 . . ?
C7 C8 H8B 111.5 . . ?
H8A C8 H8B 109.3 . . ?
C10 C9 C8 101.98(15) . . ?
C10 C9 H9A 111.4 . . ?
C8 C9 H9A 111.4 . . ?
C10 C9 H9B 111.4 . . ?
C8 C9 H9B 111.4 . . ?
H9A C9 H9B 109.2 . . ?
N2 C10 C9 104.65(15) . . ?
N2 C10 H10A 110.8 . . ?
C9 C10 H10A 110.8 . . ?
N2 C10 H10B 110.8 . . ?
C9 C10 H10B 110.8 . . ?
H10A C10 H10B 108.9 . . ?
O1 C11 O2 123.62(16) . . ?
O1 C11 C7 124.64(16) . . ?
O2 C11 C7 111.72(14) . . ?
O2 C12 H12A 109.5 . . ?
O2 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
O2 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O3 C13 H13A 109.5 . . ?
O3 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
O3 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 Fe1 O1 C11 -92.27(12) . . . . ?
N1 Fe1 O1 C11 75.47(12) . . . . ?
N2 Fe1 O1 C11 0.25(12) . . . . ?
Cl2 Fe1 O1 C11 173.54(11) . . . . ?
Cl1 Fe1 O1 C11 -19.9(2) . . . . ?
N1 Fe1 O3 C13 144.31(18) . . . . ?
O1 Fe1 O3 C13 -175.69(17) . . . . ?
N2 Fe1 O3 C13 109.23(16) . . . . ?
Cl2 Fe1 O3 C13 -78.04(16) . . . . ?
Cl1 Fe1 O3 C13 19.70(16) . . . . ?
O3 Fe1 N1 C5 123.42(18) . . . . ?
O1 Fe1 N1 C5 84.31(14) . . . . ?
N2 Fe1 N1 C5 159.95(15) . . . . ?
Cl2 Fe1 N1 C5 -13.92(14) . . . . ?
Cl1 Fe1 N1 C5 -111.75(14) . . . . ?
O3 Fe1 N1 C1 -55.2(2) . . . . ?
O1 Fe1 N1 C1 -94.34(12) . . . . ?
N2 Fe1 N1 C1 -18.69(11) . . . . ?
Cl2 Fe1 N1 C1 167.43(11) . . . . ?
Cl1 Fe1 N1 C1 69.61(11) . . . . ?
O3 Fe1 N2 C6 -157.04(10) . . . . ?
N1 Fe1 N2 C6 34.29(10) . . . . ?
O1 Fe1 N2 C6 124.76(10) . . . . ?
Cl1 Fe1 N2 C6 -60.71(10) . . . . ?
O3 Fe1 N2 C7 83.96(11) . . . . ?
N1 Fe1 N2 C7 -84.71(11) . . . . ?
O1 Fe1 N2 C7 5.76(10) . . . . ?
Cl1 Fe1 N2 C7 -179.70(10) . . . . ?
O3 Fe1 N2 C10 -36.86(11) . . . . ?
N1 Fe1 N2 C10 154.47(12) . . . . ?
O1 Fe1 N2 C10 -115.06(12) . . . . ?
Cl1 Fe1 N2 C10 59.48(11) . . . . ?
C5 N1 C1 C2 1.1(2) . . . . ?
Fe1 N1 C1 C2 179.89(13) . . . . ?
C5 N1 C1 C6 179.16(15) . . . . ?
Fe1 N1 C1 C6 -2.10(18) . . . . ?
N1 C1 C2 C3 0.0(3) . . . . ?
C6 C1 C2 C3 -177.94(17) . . . . ?
C1 C2 C3 C4 -0.9(3) . . . . ?
C2 C3 C4 C5 0.8(3) . . . . ?
C1 N1 C5 C4 -1.3(3) . . . . ?
Fe1 N1 C5 C4 -179.89(13) . . . . ?
C3 C4 C5 N1 0.3(3) . . . . ?
C7 N2 C6 C1 74.12(17) . . . . ?
C10 N2 C6 C1 -167.94(14) . . . . ?
Fe1 N2 C6 C1 -46.42(15) . . . . ?
N1 C1 C6 N2 34.8(2) . . . . ?
C2 C1 C6 N2 -147.13(16) . . . . ?
C6 N2 C7 C11 -125.20(14) . . . . ?
C10 N2 C7 C11 114.34(14) . . . . ?
Fe1 N2 C7 C11 -9.94(16) . . . . ?
C6 N2 C7 C8 113.15(15) . . . . ?
C10 N2 C7 C8 -7.31(17) . . . . ?
Fe1 N2 C7 C8 -131.59(12) . . . . ?
N2 C7 C8 C9 31.14(18) . . . . ?
C11 C7 C8 C9 -88.97(17) . . . . ?
C7 C8 C9 C10 -42.66(17) . . . . ?
C6 N2 C10 C9 -139.66(15) . . . . ?
C7 N2 C10 C9 -19.70(17) . . . . ?
Fe1 N2 C10 C9 104.28(13) . . . . ?
C8 C9 C10 N2 39.10(17) . . . . ?
Fe1 O1 C11 O2 175.10(12) . . . . ?
Fe1 O1 C11 C7 -6.9(2) . . . . ?
C12 O2 C11 O1 -3.3(2) . . . . ?
C12 O2 C11 C7 178.46(14) . . . . ?
N2 C7 C11 O1 11.7(2) . . . . ?
C8 C7 C11 O1 129.60(17) . . . . ?
N2 C7 C11 O2 -170.05(13) . . . . ?
C8 C7 C11 O2 -52.16(19) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O3 H3O Cl1 0.77(2) 2.37(2) 3.1221(14) 165(2) 4_655

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        27.51
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.211
_refine_diff_density_min         -0.215
_refine_diff_density_rms         0.045
_database_code_depnum_ccdc_archive 'CCDC 972758'
data_global


_publ_contact_author_name        'Martin Lutz'
_publ_contact_author_address     
; Bijvoet Center for Biomolecular Research
  Crystal and Structural Chemistry
  Utrecht University
  Padualaan 8
  3584 CH Utrecht
  The Netherlands
;
_publ_contact_author_email       m.lutz@uu.nl
_publ_contact_author_fax         '[+31] 30 2533940'
_publ_contact_author_phone       '[+31] 30 2533902'



loop_
_publ_author_name
_publ_author_address
'Moelands, Marcel A. H.'
;  Organic Chemistry and Catalysis
   Debye Institute for Nanomaterials Science
   Utrecht University
   Universiteitsweg 99
   3584 CG Utrecht
   The Netherlands
;
'Schamhart, Daniel J.'
;  Organic Chemistry and Catalysis
   Debye Institute for Nanomaterials Science
   Utrecht University
   Universiteitsweg 99
   3584 CG Utrecht
   The Netherlands
;
'Lutz, Martin'
;  Bijvoet Center for Biomolecular Research
   Crystal and Structural Chemistry
   Utrecht University
   Padualaan 8
   3584 CH Utrecht
   The Netherlands
;
'Spek, Anthony L.'
;  Bijvoet Center for Biomolecular Research
   Crystal and Structural Chemistry
   Utrecht University
   Padualaan 8
   3584 CH Utrecht
   The Netherlands
;
'Klein Gebbink, Robertus J. M.'
;  Organic Chemistry and Catalysis
   Debye Institute for Nanomaterials Science
   Utrecht University
   Universiteitsweg 99
   3584 CG Utrecht
   The Netherlands
;

_journal_coden_Cambridge         222
_journal_name_full               'Dalton Trans.'



#===END



data_s4090a

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C13 H18 Cl2 Fe N2 O2'
_chemical_formula_sum            'C13 H18 Cl2 Fe N2 O2'
_chemical_formula_weight         361.04

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'

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

_cell_length_a                   8.0901(1)
_cell_length_b                   12.9326(2)
_cell_length_c                   14.6255(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1530.21(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    27466
_cell_measurement_theta_min      1.02
_cell_measurement_theta_max      27.48

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             744
_exptl_absorpt_coefficient_mu    1.336
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.59
_exptl_absorpt_correction_T_max  0.89
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            27410
_diffrn_reflns_av_R_equivalents  0.0444
_diffrn_reflns_av_sigmaI/netI    0.0273
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.10
_diffrn_reflns_theta_max         27.54
_reflns_number_total             3509
_reflns_number_gt                3199
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'Nonius COLLECT'
_computing_cell_refinement       HKL2000
_computing_data_reduction        'HKL2000, denzox, Sadabs'
_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 F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.0333P)²+0.3037P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.012(13)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         3509
_refine_ls_number_parameters     183
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0337
_refine_ls_R_factor_gt           0.0271
_refine_ls_wR_factor_ref         0.0647
_refine_ls_wR_factor_gt          0.0615
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.075
_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
Fe1 Fe 0.96882(4) 0.03093(2) 0.20226(2) 0.02345(8) Uani 1 1 d . . .
Cl1 Cl 1.25146(7) 0.03745(5) 0.21893(4) 0.03261(13) Uani 1 1 d . . .
Cl2 Cl 0.81063(7) -0.11306(4) 0.18124(4) 0.02901(13) Uani 1 1 d . . .
O1 O 0.9458(2) 0.01677(12) 0.35581(10) 0.0302(3) Uani 1 1 d . . .
O2 O 0.9303(2) 0.11525(13) 0.48013(10) 0.0316(4) Uani 1 1 d . . .
N1 N 0.9425(2) 0.11218(13) 0.07196(12) 0.0241(4) Uani 1 1 d . . .
N2 N 0.8391(2) 0.16834(13) 0.24372(11) 0.0223(4) Uani 1 1 d . . .
C1 C 0.8826(3) 0.20888(16) 0.08187(15) 0.0252(5) Uani 1 1 d . . .
C2 C 0.8294(3) 0.26667(19) 0.00836(16) 0.0320(5) Uani 1 1 d . . .
H2 H 0.7849 0.3339 0.0175 0.038 Uiso 1 1 calc R . .
C3 C 0.8413(3) 0.2259(2) -0.07888(16) 0.0359(6) Uani 1 1 d . . .
H3 H 0.8055 0.2645 -0.1305 0.043 Uiso 1 1 calc R . .
C4 C 0.9061(3) 0.12812(19) -0.08934(16) 0.0329(5) Uani 1 1 d . . .
H4 H 0.9162 0.0987 -0.1486 0.039 Uiso 1 1 calc R . .
C5 C 0.9567(3) 0.07301(17) -0.01321(14) 0.0276(5) Uani 1 1 d . . .
C6 C 0.8833(3) 0.25069(16) 0.17747(15) 0.0280(5) Uani 1 1 d . . .
H6A H 0.9945 0.2781 0.1921 0.034 Uiso 1 1 calc R . .
H6B H 0.8031 0.3082 0.1823 0.034 Uiso 1 1 calc R . .
C7 C 0.8792(3) 0.19711(16) 0.33904(14) 0.0250(5) Uani 1 1 d . . .
H7 H 0.9783 0.2433 0.3389 0.030 Uiso 1 1 calc R . .
C8 C 0.7295(3) 0.25817(18) 0.37631(16) 0.0334(5) Uani 1 1 d . . .
H8A H 0.6993 0.2338 0.4383 0.040 Uiso 1 1 calc R . .
H8B H 0.7548 0.3330 0.3793 0.040 Uiso 1 1 calc R . .
C9 C 0.5891(3) 0.23741(18) 0.30857(17) 0.0331(5) Uani 1 1 d . . .
H9A H 0.4884 0.2140 0.3409 0.040 Uiso 1 1 calc R . .
H9B H 0.5626 0.3005 0.2731 0.040 Uiso 1 1 calc R . .
C10 C 0.6558(3) 0.15231(17) 0.24602(15) 0.0268(5) Uani 1 1 d . . .
H10A H 0.6286 0.0831 0.2708 0.032 Uiso 1 1 calc R . .
H10B H 0.6082 0.1585 0.1839 0.032 Uiso 1 1 calc R . .
C11 C 0.9199(2) 0.09954(18) 0.39128(14) 0.0247(5) Uani 1 1 d . . .
C12 C 0.9819(3) 0.02700(19) 0.53372(15) 0.0331(5) Uani 1 1 d . . .
H12A H 0.9042 -0.0301 0.5243 0.050 Uiso 1 1 calc R . .
H12B H 0.9838 0.0458 0.5986 0.050 Uiso 1 1 calc R . .
H12C H 1.0928 0.0055 0.5146 0.050 Uiso 1 1 calc R . .
C13 C 1.0290(3) -0.03331(19) -0.02133(15) 0.0364(5) Uani 1 1 d . . .
H13A H 1.1197 -0.0410 0.0226 0.055 Uiso 1 1 calc R . .
H13B H 1.0711 -0.0436 -0.0835 0.055 Uiso 1 1 calc R . .
H13C H 0.9434 -0.0849 -0.0084 0.055 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N2 2.1512(17) . ?
Fe1 N1 2.1866(17) . ?
Fe1 O1 2.2610(15) . ?
Fe1 Cl2 2.2804(6) . ?
Fe1 Cl1 2.3011(6) . ?
O1 C11 1.208(3) . ?
O2 C11 1.318(3) . ?
O2 C12 1.446(3) . ?
N1 C1 1.349(3) . ?
N1 C5 1.350(3) . ?
N2 C7 1.479(3) . ?
N2 C6 1.484(3) . ?
N2 C10 1.497(3) . ?
C1 C2 1.378(3) . ?
C1 C6 1.499(3) . ?
C2 C3 1.384(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.377(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.384(3) . ?
C4 H4 0.9500 . ?
C5 C13 1.499(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C11 1.512(3) . ?
C7 C8 1.545(3) . ?
C7 H7 1.0000 . ?
C8 C9 1.531(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.529(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?

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
N2 Fe1 N1 78.53(6) . . ?
N2 Fe1 O1 75.33(6) . . ?
N1 Fe1 O1 153.71(6) . . ?
N2 Fe1 Cl2 116.02(5) . . ?
N1 Fe1 Cl2 102.72(5) . . ?
O1 Fe1 Cl2 91.23(4) . . ?
N2 Fe1 Cl1 115.14(5) . . ?
N1 Fe1 Cl1 99.88(5) . . ?
O1 Fe1 Cl1 88.83(4) . . ?
Cl2 Fe1 Cl1 127.01(2) . . ?
C11 O1 Fe1 111.66(14) . . ?
C11 O2 C12 115.53(18) . . ?
C1 N1 C5 118.54(19) . . ?
C1 N1 Fe1 112.76(14) . . ?
C5 N1 Fe1 128.00(14) . . ?
C7 N2 C6 112.46(16) . . ?
C7 N2 C10 103.35(16) . . ?
C6 N2 C10 110.68(17) . . ?
C7 N2 Fe1 111.50(13) . . ?
C6 N2 Fe1 106.91(12) . . ?
C10 N2 Fe1 112.04(13) . . ?
N1 C1 C2 122.1(2) . . ?
N1 C1 C6 115.67(19) . . ?
C2 C1 C6 122.2(2) . . ?
C1 C2 C3 119.4(2) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 H2 120.3 . . ?
C4 C3 C2 118.6(2) . . ?
C4 C3 H3 120.7 . . ?
C2 C3 H3 120.7 . . ?
C3 C4 C5 119.7(2) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
N1 C5 C4 121.6(2) . . ?
N1 C5 C13 116.78(19) . . ?
C4 C5 C13 121.6(2) . . ?
N2 C6 C1 110.45(17) . . ?
N2 C6 H6A 109.6 . . ?
C1 C6 H6A 109.6 . . ?
N2 C6 H6B 109.6 . . ?
C1 C6 H6B 109.6 . . ?
H6A C6 H6B 108.1 . . ?
N2 C7 C11 108.32(16) . . ?
N2 C7 C8 106.82(18) . . ?
C11 C7 C8 114.80(18) . . ?
N2 C7 H7 108.9 . . ?
C11 C7 H7 108.9 . . ?
C8 C7 H7 108.9 . . ?
C9 C8 C7 105.27(17) . . ?
C9 C8 H8A 110.7 . . ?
C7 C8 H8A 110.7 . . ?
C9 C8 H8B 110.7 . . ?
C7 C8 H8B 110.7 . . ?
H8A C8 H8B 108.8 . . ?
C10 C9 C8 104.59(18) . . ?
C10 C9 H9A 110.8 . . ?
C8 C9 H9A 110.8 . . ?
C10 C9 H9B 110.8 . . ?
C8 C9 H9B 110.8 . . ?
H9A C9 H9B 108.9 . . ?
N2 C10 C9 105.24(18) . . ?
N2 C10 H10A 110.7 . . ?
C9 C10 H10A 110.7 . . ?
N2 C10 H10B 110.7 . . ?
C9 C10 H10B 110.7 . . ?
H10A C10 H10B 108.8 . . ?
O1 C11 O2 123.3(2) . . ?
O1 C11 C7 124.09(18) . . ?
O2 C11 C7 112.55(19) . . ?
O2 C12 H12A 109.5 . . ?
O2 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
O2 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C5 C13 H13A 109.5 . . ?
C5 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C5 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Fe1 O1 C11 -20.12(14) . . . . ?
N1 Fe1 O1 C11 -14.0(2) . . . . ?
Cl2 Fe1 O1 C11 -136.74(14) . . . . ?
Cl1 Fe1 O1 C11 96.27(15) . . . . ?
N2 Fe1 N1 C1 8.22(14) . . . . ?
O1 Fe1 N1 C1 2.2(2) . . . . ?
Cl2 Fe1 N1 C1 122.62(14) . . . . ?
Cl1 Fe1 N1 C1 -105.65(14) . . . . ?
N2 Fe1 N1 C5 -161.94(19) . . . . ?
O1 Fe1 N1 C5 -167.99(16) . . . . ?
Cl2 Fe1 N1 C5 -47.54(18) . . . . ?
Cl1 Fe1 N1 C5 84.19(18) . . . . ?
N1 Fe1 N2 C7 -150.66(13) . . . . ?
O1 Fe1 N2 C7 26.57(12) . . . . ?
Cl2 Fe1 N2 C7 110.65(12) . . . . ?
Cl1 Fe1 N2 C7 -55.03(13) . . . . ?
N1 Fe1 N2 C6 -27.36(13) . . . . ?
O1 Fe1 N2 C6 149.87(14) . . . . ?
Cl2 Fe1 N2 C6 -126.05(12) . . . . ?
Cl1 Fe1 N2 C6 68.27(13) . . . . ?
N1 Fe1 N2 C10 94.05(14) . . . . ?
O1 Fe1 N2 C10 -88.72(14) . . . . ?
Cl2 Fe1 N2 C10 -4.64(15) . . . . ?
Cl1 Fe1 N2 C10 -170.32(12) . . . . ?
C5 N1 C1 C2 2.8(3) . . . . ?
Fe1 N1 C1 C2 -168.37(17) . . . . ?
C5 N1 C1 C6 -175.13(19) . . . . ?
Fe1 N1 C1 C6 13.7(2) . . . . ?
N1 C1 C2 C3 -1.8(3) . . . . ?
C6 C1 C2 C3 176.1(2) . . . . ?
C1 C2 C3 C4 0.1(3) . . . . ?
C2 C3 C4 C5 0.4(3) . . . . ?
C1 N1 C5 C4 -2.3(3) . . . . ?
Fe1 N1 C5 C4 167.38(16) . . . . ?
C1 N1 C5 C13 178.03(19) . . . . ?
Fe1 N1 C5 C13 -12.3(3) . . . . ?
C3 C4 C5 N1 0.7(3) . . . . ?
C3 C4 C5 C13 -179.6(2) . . . . ?
C7 N2 C6 C1 165.24(17) . . . . ?
C10 N2 C6 C1 -79.7(2) . . . . ?
Fe1 N2 C6 C1 42.5(2) . . . . ?
N1 C1 C6 N2 -38.6(3) . . . . ?
C2 C1 C6 N2 143.4(2) . . . . ?
C6 N2 C7 C11 -149.57(17) . . . . ?
C10 N2 C7 C11 91.04(19) . . . . ?
Fe1 N2 C7 C11 -29.49(18) . . . . ?
C6 N2 C7 C8 86.3(2) . . . . ?
C10 N2 C7 C8 -33.1(2) . . . . ?
Fe1 N2 C7 C8 -153.66(14) . . . . ?
N2 C7 C8 C9 14.7(2) . . . . ?
C11 C7 C8 C9 -105.4(2) . . . . ?
C7 C8 C9 C10 9.2(2) . . . . ?
C7 N2 C10 C9 39.1(2) . . . . ?
C6 N2 C10 C9 -81.5(2) . . . . ?
Fe1 N2 C10 C9 159.28(13) . . . . ?
C8 C9 C10 N2 -29.8(2) . . . . ?
Fe1 O1 C11 O2 -167.72(16) . . . . ?
Fe1 O1 C11 C7 9.7(2) . . . . ?
C12 O2 C11 O1 2.4(3) . . . . ?
C12 O2 C11 C7 -175.27(17) . . . . ?
N2 C7 C11 O1 13.0(3) . . . . ?
C8 C7 C11 O1 132.2(2) . . . . ?
N2 C7 C11 O2 -169.36(17) . . . . ?
C8 C7 C11 O2 -50.1(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        27.54
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.288
_refine_diff_density_min         -0.292
_refine_diff_density_rms         0.055
_database_code_depnum_ccdc_archive 'CCDC 972759'
data_global


_publ_contact_author_name        'Martin Lutz'
_publ_contact_author_address     
; Bijvoet Center for Biomolecular Research
  Crystal and Structural Chemistry
  Utrecht University
  Padualaan 8
  3584 CH Utrecht
  The Netherlands
;
_publ_contact_author_email       m.lutz@uu.nl
_publ_contact_author_fax         '[+31] 30 2533940'
_publ_contact_author_phone       '[+31] 30 2533902'



loop_
_publ_author_name
_publ_author_address
'Moelands, Marcel A. H.'
;  Organic Chemistry and Catalysis
   Debye Institute for Nanomaterials Science
   Utrecht University
   Universiteitsweg 99
   3584 CG Utrecht
   The Netherlands
;
'Schamhart, Daniel J.'
;  Organic Chemistry and Catalysis
   Debye Institute for Nanomaterials Science
   Utrecht University
   Universiteitsweg 99
   3584 CG Utrecht
   The Netherlands
;
'Lutz, Martin'
;  Bijvoet Center for Biomolecular Research
   Crystal and Structural Chemistry
   Utrecht University
   Padualaan 8
   3584 CH Utrecht
   The Netherlands
;
'Spek, Anthony L.'
;  Bijvoet Center for Biomolecular Research
   Crystal and Structural Chemistry
   Utrecht University
   Padualaan 8
   3584 CH Utrecht
   The Netherlands
;
'Klein Gebbink, Robertus J. M.'
;  Organic Chemistry and Catalysis
   Debye Institute for Nanomaterials Science
   Utrecht University
   Universiteitsweg 99
   3584 CG Utrecht
   The Netherlands
;

_journal_coden_Cambridge         222
_journal_name_full               'Dalton Trans.'




#===END



data_s4092a

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C13 H18 Cl2 Fe N4 O'
_chemical_formula_sum            'C13 H18 Cl2 Fe N4 O'
_chemical_formula_weight         373.06

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P 1'
_symmetry_space_group_name_Hall  'P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'

_cell_length_a                   6.8899(1)
_cell_length_b                   7.4891(1)
_cell_length_c                   9.0561(1)
_cell_angle_alpha                113.7230(8)
_cell_angle_beta                 92.0237(7)
_cell_angle_gamma                107.1842(6)
_cell_volume                     402.305(9)
_cell_formula_units_Z            1
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    12805
_cell_measurement_theta_min      1.02
_cell_measurement_theta_max      27.48

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             192
_exptl_absorpt_coefficient_mu    1.272
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.67
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9765
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_av_sigmaI/netI    0.0334
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         3.62
_diffrn_reflns_theta_max         27.52
_reflns_number_total             3636
_reflns_number_gt                3540
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'Nonius COLLECT'
_computing_cell_refinement       HKL2000
_computing_data_reduction        'HKL2000, Denzox, Sadabs'
_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 F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.0137P)²+0.1135P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.000(9)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         3636
_refine_ls_number_parameters     199
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0229
_refine_ls_R_factor_gt           0.0215
_refine_ls_wR_factor_ref         0.0496
_refine_ls_wR_factor_gt          0.0488
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_restrained_S_all      1.083
_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
Fe1 Fe 0.54923(2) 0.42853(2) 0.51635(2) 0.01388(7) Uani 1 1 d . . .
Cl1 Cl 0.76063(7) 0.48676(7) 0.76958(5) 0.01889(11) Uani 1 1 d . . .
Cl2 Cl 0.28145(7) 0.12870(7) 0.49769(6) 0.02268(11) Uani 1 1 d . . .
O1 O 0.7627(2) 0.7067(2) 0.53037(16) 0.0163(3) Uani 1 1 d . . .
N1 N 0.3755(2) 0.4437(2) 0.31224(19) 0.0166(3) Uani 1 1 d . . .
N2 N 0.3883(2) 0.6529(2) 0.63994(18) 0.0137(3) Uani 1 1 d . . .
N3 N 0.8469(3) 1.0510(3) 0.6284(2) 0.0230(4) Uani 1 1 d . . .
H1N H 0.818(3) 1.152(4) 0.669(3) 0.016(6) Uiso 1 1 d . . .
H2N H 0.950(4) 1.061(4) 0.590(3) 0.024(6) Uiso 1 1 d . . .
N4 N 0.7054(2) 0.2342(2) 0.35141(19) 0.0180(3) Uani 1 1 d . . .
C1 C 0.2223(3) 0.5200(3) 0.3539(2) 0.0165(4) Uani 1 1 d . . .
C2 C 0.0951(3) 0.5371(3) 0.2419(2) 0.0205(4) Uani 1 1 d . . .
H2 H -0.0114 0.5934 0.2751 0.025 Uiso 1 1 calc R . .
C3 C 0.1255(3) 0.4710(3) 0.0808(2) 0.0255(4) Uani 1 1 d . . .
H3 H 0.0384 0.4782 0.0013 0.031 Uiso 1 1 calc R . .
C4 C 0.2853(3) 0.3942(3) 0.0379(2) 0.0254(5) Uani 1 1 d . . .
H4 H 0.3101 0.3481 -0.0715 0.031 Uiso 1 1 calc R . .
C5 C 0.4080(3) 0.3860(3) 0.1573(2) 0.0201(4) Uani 1 1 d . . .
H5 H 0.5202 0.3373 0.1285 0.024 Uiso 1 1 calc R . .
C6 C 0.1897(3) 0.5800(3) 0.5284(2) 0.0173(4) Uani 1 1 d . . .
H6A H 0.1286 0.6915 0.5616 0.021 Uiso 1 1 calc R . .
H6B H 0.0920 0.4591 0.5370 0.021 Uiso 1 1 calc R . .
C7 C 0.5167(3) 0.8640(3) 0.6626(2) 0.0157(4) Uani 1 1 d . . .
H7 H 0.4373 0.9100 0.5988 0.019 Uiso 1 1 calc R . .
C8 C 0.5470(3) 1.0095(3) 0.8459(2) 0.0274(5) Uani 1 1 d . . .
H8A H 0.6781 1.0252 0.9064 0.033 Uiso 1 1 calc R . .
H8B H 0.5459 1.1481 0.8620 0.033 Uiso 1 1 calc R . .
C9 C 0.3609(3) 0.8975(3) 0.9002(2) 0.0252(4) Uani 1 1 d . . .
H9A H 0.3855 0.9415 1.0200 0.030 Uiso 1 1 calc R . .
H9B H 0.2345 0.9206 0.8689 0.030 Uiso 1 1 calc R . .
C10 C 0.3472(3) 0.6737(3) 0.8057(2) 0.0161(4) Uani 1 1 d . . .
H10A H 0.4513 0.6421 0.8599 0.019 Uiso 1 1 calc R . .
H10B H 0.2083 0.5785 0.7979 0.019 Uiso 1 1 calc R . .
C11 C 0.7205(3) 0.8678(3) 0.6020(2) 0.0151(4) Uani 1 1 d . . .
C12 C 0.7622(3) 0.1030(3) 0.2786(2) 0.0271(5) Uani 1 1 d . . .
C13 C 0.8379(5) -0.0647(5) 0.1884(3) 0.0649(10) Uani 1 1 d . . .
H13A H 0.9879 -0.0179 0.2213 0.097 Uiso 1 1 calc R . .
H13B H 0.8040 -0.1063 0.0707 0.097 Uiso 1 1 calc R . .
H13C H 0.7728 -0.1831 0.2122 0.097 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O1 2.1176(13) . ?
Fe1 N4 2.1900(16) . ?
Fe1 N1 2.2264(15) . ?
Fe1 N2 2.2319(14) . ?
Fe1 Cl2 2.3873(5) . ?
Fe1 Cl1 2.4809(5) . ?
O1 C11 1.245(2) . ?
N1 C1 1.339(2) . ?
N1 C5 1.340(2) . ?
N2 C6 1.486(2) . ?
N2 C7 1.492(2) . ?
N2 C10 1.492(2) . ?
N3 C11 1.310(3) . ?
N3 H1N 0.78(2) . ?
N3 H2N 0.80(3) . ?
N4 C12 1.130(3) . ?
C1 C2 1.387(3) . ?
C1 C6 1.504(2) . ?
C2 C3 1.385(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.385(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.381(3) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C11 1.522(2) . ?
C7 C8 1.540(3) . ?
C7 H7 1.0000 . ?
C8 C9 1.527(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.516(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C12 C13 1.452(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Fe1 N4 93.34(5) . . ?
O1 Fe1 N1 83.01(5) . . ?
N4 Fe1 N1 92.95(6) . . ?
O1 Fe1 N2 79.18(5) . . ?
N4 Fe1 N2 166.72(6) . . ?
N1 Fe1 N2 75.37(5) . . ?
O1 Fe1 Cl2 174.14(4) . . ?
N4 Fe1 Cl2 90.91(4) . . ?
N1 Fe1 Cl2 92.76(4) . . ?
N2 Fe1 Cl2 95.86(4) . . ?
O1 Fe1 Cl1 87.97(4) . . ?
N4 Fe1 Cl1 94.34(4) . . ?
N1 Fe1 Cl1 168.72(4) . . ?
N2 Fe1 Cl1 96.33(4) . . ?
Cl2 Fe1 Cl1 95.723(17) . . ?
C11 O1 Fe1 116.69(12) . . ?
C1 N1 C5 118.37(16) . . ?
C1 N1 Fe1 114.22(12) . . ?
C5 N1 Fe1 127.41(12) . . ?
C6 N2 C7 110.33(14) . . ?
C6 N2 C10 109.56(13) . . ?
C7 N2 C10 106.09(13) . . ?
C6 N2 Fe1 105.97(10) . . ?
C7 N2 Fe1 109.42(10) . . ?
C10 N2 Fe1 115.48(11) . . ?
C11 N3 H1N 122.4(16) . . ?
C11 N3 H2N 119.9(17) . . ?
H1N N3 H2N 117(2) . . ?
C12 N4 Fe1 164.52(17) . . ?
N1 C1 C2 122.24(17) . . ?
N1 C1 C6 116.50(16) . . ?
C2 C1 C6 121.22(16) . . ?
C3 C2 C1 119.05(18) . . ?
C3 C2 H2 120.5 . . ?
C1 C2 H2 120.5 . . ?
C2 C3 C4 118.76(19) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 H3 120.6 . . ?
C5 C4 C3 118.74(18) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 H4 120.6 . . ?
N1 C5 C4 122.78(17) . . ?
N1 C5 H5 118.6 . . ?
C4 C5 H5 118.6 . . ?
N2 C6 C1 110.74(14) . . ?
N2 C6 H6A 109.5 . . ?
C1 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 108.1 . . ?
N2 C7 C11 112.37(14) . . ?
N2 C7 C8 106.89(15) . . ?
C11 C7 C8 112.51(16) . . ?
N2 C7 H7 108.3 . . ?
C11 C7 H7 108.3 . . ?
C8 C7 H7 108.3 . . ?
C9 C8 C7 102.66(16) . . ?
C9 C8 H8A 111.2 . . ?
C7 C8 H8A 111.2 . . ?
C9 C8 H8B 111.2 . . ?
C7 C8 H8B 111.2 . . ?
H8A C8 H8B 109.1 . . ?
C10 C9 C8 101.32(15) . . ?
C10 C9 H9A 111.5 . . ?
C8 C9 H9A 111.5 . . ?
C10 C9 H9B 111.5 . . ?
C8 C9 H9B 111.5 . . ?
H9A C9 H9B 109.3 . . ?
N2 C10 C9 105.19(14) . . ?
N2 C10 H10A 110.7 . . ?
C9 C10 H10A 110.7 . . ?
N2 C10 H10B 110.7 . . ?
C9 C10 H10B 110.7 . . ?
H10A C10 H10B 108.8 . . ?
O1 C11 N3 122.35(17) . . ?
O1 C11 C7 122.11(16) . . ?
N3 C11 C7 115.54(16) . . ?
N4 C12 C13 178.8(2) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N4 Fe1 O1 C11 172.08(13) . . . . ?
N1 Fe1 O1 C11 79.52(13) . . . . ?
N2 Fe1 O1 C11 3.15(13) . . . . ?
Cl1 Fe1 O1 C11 -93.69(13) . . . . ?
O1 Fe1 N1 C1 -99.30(13) . . . . ?
N4 Fe1 N1 C1 167.69(13) . . . . ?
N2 Fe1 N1 C1 -18.70(12) . . . . ?
Cl2 Fe1 N1 C1 76.63(13) . . . . ?
Cl1 Fe1 N1 C1 -62.1(3) . . . . ?
O1 Fe1 N1 C5 80.73(16) . . . . ?
N4 Fe1 N1 C5 -12.28(16) . . . . ?
N2 Fe1 N1 C5 161.33(17) . . . . ?
Cl2 Fe1 N1 C5 -103.33(16) . . . . ?
Cl1 Fe1 N1 C5 117.9(2) . . . . ?
O1 Fe1 N2 C6 118.72(11) . . . . ?
N4 Fe1 N2 C6 62.2(3) . . . . ?
N1 Fe1 N2 C6 33.21(11) . . . . ?
Cl2 Fe1 N2 C6 -58.13(11) . . . . ?
Cl1 Fe1 N2 C6 -154.57(10) . . . . ?
O1 Fe1 N2 C7 -0.23(10) . . . . ?
N4 Fe1 N2 C7 -56.8(3) . . . . ?
N1 Fe1 N2 C7 -85.75(11) . . . . ?
Cl2 Fe1 N2 C7 -177.08(10) . . . . ?
Cl1 Fe1 N2 C7 86.47(10) . . . . ?
O1 Fe1 N2 C10 -119.81(12) . . . . ?
N4 Fe1 N2 C10 -176.3(2) . . . . ?
N1 Fe1 N2 C10 154.68(13) . . . . ?
Cl2 Fe1 N2 C10 63.35(11) . . . . ?
Cl1 Fe1 N2 C10 -33.10(12) . . . . ?
O1 Fe1 N4 C12 160.1(6) . . . . ?
N1 Fe1 N4 C12 -116.7(6) . . . . ?
N2 Fe1 N4 C12 -144.7(5) . . . . ?
Cl2 Fe1 N4 C12 -23.9(6) . . . . ?
Cl1 Fe1 N4 C12 71.9(6) . . . . ?
C5 N1 C1 C2 1.3(3) . . . . ?
Fe1 N1 C1 C2 -178.72(14) . . . . ?
C5 N1 C1 C6 179.19(16) . . . . ?
Fe1 N1 C1 C6 -0.8(2) . . . . ?
N1 C1 C2 C3 0.8(3) . . . . ?
C6 C1 C2 C3 -177.08(18) . . . . ?
C1 C2 C3 C4 -1.4(3) . . . . ?
C2 C3 C4 C5 0.2(3) . . . . ?
C1 N1 C5 C4 -2.6(3) . . . . ?
Fe1 N1 C5 C4 177.33(15) . . . . ?
C3 C4 C5 N1 1.9(3) . . . . ?
C7 N2 C6 C1 74.00(17) . . . . ?
C10 N2 C6 C1 -169.55(15) . . . . ?
Fe1 N2 C6 C1 -44.34(16) . . . . ?
N1 C1 C6 N2 31.4(2) . . . . ?
C2 C1 C6 N2 -150.60(17) . . . . ?
C6 N2 C7 C11 -118.30(16) . . . . ?
C10 N2 C7 C11 123.12(15) . . . . ?
Fe1 N2 C7 C11 -2.09(16) . . . . ?
C6 N2 C7 C8 117.81(16) . . . . ?
C10 N2 C7 C8 -0.78(18) . . . . ?
Fe1 N2 C7 C8 -125.98(13) . . . . ?
N2 C7 C8 C9 -24.4(2) . . . . ?
C11 C7 C8 C9 -148.18(17) . . . . ?
C7 C8 C9 C10 39.34(19) . . . . ?
C6 N2 C10 C9 -92.95(17) . . . . ?
C7 N2 C10 C9 26.15(18) . . . . ?
Fe1 N2 C10 C9 147.53(12) . . . . ?
C8 C9 C10 N2 -41.04(19) . . . . ?
Fe1 O1 C11 N3 175.20(14) . . . . ?
Fe1 O1 C11 C7 -5.6(2) . . . . ?
N2 C7 C11 O1 5.3(2) . . . . ?
C8 C7 C11 O1 125.97(19) . . . . ?
N2 C7 C11 N3 -175.54(15) . . . . ?
C8 C7 C11 N3 -54.8(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N3 H1N Cl1 0.78(2) 2.46(2) 3.237(2) 171(2) 1_565
N3 H2N Cl2 0.80(3) 2.44(3) 3.237(2) 174(2) 1_665

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        27.52
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.254
_refine_diff_density_min         -0.207
_refine_diff_density_rms         0.046
_database_code_depnum_ccdc_archive 'CCDC 972760'
data_global


_publ_contact_author_name        'Martin Lutz'
_publ_contact_author_address     
; Bijvoet Center for Biomolecular Research
  Crystal and Structural Chemistry
  Utrecht University
  Padualaan 8
  3584 CH Utrecht
  The Netherlands
;
_publ_contact_author_email       m.lutz@uu.nl
_publ_contact_author_fax         '[+31] 30 2533940'
_publ_contact_author_phone       '[+31] 30 2533902'



loop_
_publ_author_name
_publ_author_address
'Moelands, Marcel A. H.'
;  Organic Chemistry and Catalysis
   Debye Institute for Nanomaterials Science
   Utrecht University
   Universiteitsweg 99
   3584 CG Utrecht
   The Netherlands
;
'Schamhart, Daniel J.'
;  Organic Chemistry and Catalysis
   Debye Institute for Nanomaterials Science
   Utrecht University
   Universiteitsweg 99
   3584 CG Utrecht
   The Netherlands
;
'Lutz, Martin'
;  Bijvoet Center for Biomolecular Research
   Crystal and Structural Chemistry
   Utrecht University
   Padualaan 8
   3584 CH Utrecht
   The Netherlands
;
'Spek, Anthony L.'
;  Bijvoet Center for Biomolecular Research
   Crystal and Structural Chemistry
   Utrecht University
   Padualaan 8
   3584 CH Utrecht
   The Netherlands
;
'Klein Gebbink, Robertus J. M.'
;  Organic Chemistry and Catalysis
   Debye Institute for Nanomaterials Science
   Utrecht University
   Universiteitsweg 99
   3584 CG Utrecht
   The Netherlands
;

_journal_coden_Cambridge         222
_journal_name_full               'Dalton Trans.'


#===END


data_s4148a

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C12 H17 Cl2 Fe N3 O'
_chemical_formula_sum            'C12 H17 Cl2 Fe N3 O'
_chemical_formula_weight         346.04

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21'
_symmetry_space_group_name_Hall  'P 2yb'

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

_cell_length_a                   8.89008(11)
_cell_length_b                   8.19097(10)
_cell_length_c                   10.05615(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.575(1)
_cell_angle_gamma                90.00
_cell_volume                     732.236(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6031
_cell_measurement_theta_min      2.03
_cell_measurement_theta_max      27.50

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.569
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             356
_exptl_absorpt_coefficient_mu    1.389
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.52
_exptl_absorpt_correction_T_max  0.78
_exptl_absorpt_process_details   Sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            26417
_diffrn_reflns_av_R_equivalents  0.0185
_diffrn_reflns_av_sigmaI/netI    0.0101
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.03
_diffrn_reflns_theta_max         27.49
_reflns_number_total             3374
_reflns_number_gt                3331
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'Nonius COLLECT'
_computing_cell_refinement       Peakref
_computing_data_reduction        'Pixel15, Sadabs'
_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 F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.0218P)²+0.1951P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.008(8)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         3374
_refine_ls_number_parameters     181
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0157
_refine_ls_R_factor_gt           0.0154
_refine_ls_wR_factor_ref         0.0404
_refine_ls_wR_factor_gt          0.0401
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.068
_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
Fe1 Fe 0.729265(18) 0.51369(2) 0.778996(17) 0.01440(5) Uani 1 1 d . . .
Cl1 Cl 0.79478(4) 0.71686(4) 0.63044(4) 0.02375(8) Uani 1 1 d . . .
Cl2 Cl 0.81008(4) 0.60103(5) 0.99230(3) 0.02511(8) Uani 1 1 d . . .
O1 O 0.86888(12) 0.31196(13) 0.81389(12) 0.0266(2) Uani 1 1 d . . .
N1 N 0.48960(12) 0.54266(13) 0.80305(11) 0.0154(2) Uani 1 1 d . . .
N2 N 0.63012(13) 0.30897(14) 0.65253(11) 0.0164(2) Uani 1 1 d . . .
N3 N 0.91635(16) 0.04423(16) 0.79216(16) 0.0282(3) Uani 1 1 d . . .
H1N H 0.976(2) 0.048(3) 0.851(2) 0.033(5) Uiso 1 1 d . . .
H2N H 0.895(2) -0.045(3) 0.755(2) 0.027(5) Uiso 1 1 d . . .
C1 C 0.40762(15) 0.40931(17) 0.77197(13) 0.0173(3) Uani 1 1 d . . .
C2 C 0.25403(16) 0.40094(19) 0.78994(14) 0.0223(3) Uani 1 1 d . . .
H2 H 0.1989 0.3070 0.7631 0.027 Uiso 1 1 calc R . .
C3 C 0.18238(15) 0.5319(2) 0.84765(14) 0.0252(3) Uani 1 1 d . . .
H3 H 0.0776 0.5275 0.8651 0.030 Uiso 1 1 calc R . .
C4 C 0.26507(16) 0.66992(19) 0.87995(14) 0.0227(3) Uani 1 1 d . . .
H4 H 0.2172 0.7612 0.9196 0.027 Uiso 1 1 calc R . .
C5 C 0.41872(15) 0.67428(17) 0.85401(13) 0.0172(3) Uani 1 1 d . . .
C6 C 0.49363(16) 0.26232(17) 0.72525(15) 0.0212(3) Uani 1 1 d . . .
H6A H 0.5224 0.1946 0.8030 0.025 Uiso 1 1 calc R . .
H6B H 0.4281 0.1957 0.6665 0.025 Uiso 1 1 calc R . .
C7 C 0.73637(16) 0.17058(17) 0.64130(15) 0.0203(3) Uani 1 1 d . . .
H7 H 0.6803 0.0648 0.6429 0.024 Uiso 1 1 calc R . .
C8 C 0.8143(2) 0.1923(3) 0.50656(18) 0.0431(5) Uani 1 1 d . . .
H8A H 0.9247 0.2005 0.5188 0.052 Uiso 1 1 calc R . .
H8B H 0.7918 0.0989 0.4471 0.052 Uiso 1 1 calc R . .
C9 C 0.7508(2) 0.3499(2) 0.44885(16) 0.0317(4) Uani 1 1 d . . .
H9A H 0.8161 0.4440 0.4713 0.038 Uiso 1 1 calc R . .
H9B H 0.7397 0.3424 0.3510 0.038 Uiso 1 1 calc R . .
C10 C 0.59890(17) 0.36498(19) 0.51481(14) 0.0234(3) Uani 1 1 d . . .
H10A H 0.5630 0.4794 0.5137 0.028 Uiso 1 1 calc R . .
H10B H 0.5230 0.2946 0.4704 0.028 Uiso 1 1 calc R . .
C11 C 0.84598(15) 0.17893(17) 0.75717(15) 0.0195(3) Uani 1 1 d . . .
C12 C 0.50823(17) 0.82674(18) 0.87761(16) 0.0228(3) Uani 1 1 d . . .
H12A H 0.5886 0.8045 0.9425 0.034 Uiso 1 1 calc R . .
H12B H 0.4422 0.9124 0.9120 0.034 Uiso 1 1 calc R . .
H12C H 0.5524 0.8630 0.7938 0.034 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O1 2.0941(11) . ?
Fe1 N1 2.1598(11) . ?
Fe1 N2 2.2767(11) . ?
Fe1 Cl1 2.3147(4) . ?
Fe1 Cl2 2.3660(4) . ?
O1 C11 1.2457(18) . ?
N1 C1 1.3481(17) . ?
N1 C5 1.3521(18) . ?
N2 C6 1.4734(18) . ?
N2 C7 1.4806(17) . ?
N2 C10 1.4826(18) . ?
N3 C11 1.3145(19) . ?
N3 H1N 0.79(2) . ?
N3 H2N 0.84(2) . ?
C1 C2 1.3808(19) . ?
C1 C6 1.504(2) . ?
C2 C3 1.379(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.385(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.3937(19) . ?
C4 H4 0.9500 . ?
C5 C12 1.498(2) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C11 1.513(2) . ?
C7 C8 1.538(2) . ?
C7 H7 1.0000 . ?
C8 C9 1.522(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.516(2) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Fe1 N1 130.66(4) . . ?
O1 Fe1 N2 74.81(4) . . ?
N1 Fe1 N2 76.51(4) . . ?
O1 Fe1 Cl1 121.53(4) . . ?
N1 Fe1 Cl1 104.37(3) . . ?
N2 Fe1 Cl1 105.52(3) . . ?
O1 Fe1 Cl2 84.99(3) . . ?
N1 Fe1 Cl2 98.98(3) . . ?
N2 Fe1 Cl2 147.29(3) . . ?
Cl1 Fe1 Cl2 106.956(15) . . ?
C11 O1 Fe1 121.31(9) . . ?
C1 N1 C5 118.75(11) . . ?
C1 N1 Fe1 114.62(9) . . ?
C5 N1 Fe1 126.44(9) . . ?
C6 N2 C7 111.63(11) . . ?
C6 N2 C10 113.36(11) . . ?
C7 N2 C10 106.21(11) . . ?
C6 N2 Fe1 103.29(8) . . ?
C7 N2 Fe1 111.27(8) . . ?
C10 N2 Fe1 111.20(8) . . ?
C11 N3 H1N 118.9(16) . . ?
C11 N3 H2N 120.6(14) . . ?
H1N N3 H2N 120(2) . . ?
N1 C1 C2 122.88(13) . . ?
N1 C1 C6 116.47(11) . . ?
C2 C1 C6 120.50(13) . . ?
C3 C2 C1 118.56(13) . . ?
C3 C2 H2 120.7 . . ?
C1 C2 H2 120.7 . . ?
C2 C3 C4 119.17(13) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C3 C4 C5 119.72(14) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
N1 C5 C4 120.79(13) . . ?
N1 C5 C12 118.41(12) . . ?
C4 C5 C12 120.77(13) . . ?
N2 C6 C1 111.79(11) . . ?
N2 C6 H6A 109.3 . . ?
C1 C6 H6A 109.3 . . ?
N2 C6 H6B 109.3 . . ?
C1 C6 H6B 109.3 . . ?
H6A C6 H6B 107.9 . . ?
N2 C7 C11 108.24(11) . . ?
N2 C7 C8 105.80(13) . . ?
C11 C7 C8 112.38(14) . . ?
N2 C7 H7 110.1 . . ?
C11 C7 H7 110.1 . . ?
C8 C7 H7 110.1 . . ?
C9 C8 C7 105.38(14) . . ?
C9 C8 H8A 110.7 . . ?
C7 C8 H8A 110.7 . . ?
C9 C8 H8B 110.7 . . ?
C7 C8 H8B 110.7 . . ?
H8A C8 H8B 108.8 . . ?
C10 C9 C8 103.37(14) . . ?
C10 C9 H9A 111.1 . . ?
C8 C9 H9A 111.1 . . ?
C10 C9 H9B 111.1 . . ?
C8 C9 H9B 111.1 . . ?
H9A C9 H9B 109.1 . . ?
N2 C10 C9 102.96(12) . . ?
N2 C10 H10A 111.2 . . ?
C9 C10 H10A 111.2 . . ?
N2 C10 H10B 111.2 . . ?
C9 C10 H10B 111.2 . . ?
H10A C10 H10B 109.1 . . ?
O1 C11 N3 122.45(13) . . ?
O1 C11 C7 119.55(12) . . ?
N3 C11 C7 117.99(13) . . ?
C5 C12 H12A 109.5 . . ?
C5 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C5 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 Fe1 O1 C11 57.52(14) . . . . ?
N2 Fe1 O1 C11 1.02(12) . . . . ?
Cl1 Fe1 O1 C11 -98.10(12) . . . . ?
Cl2 Fe1 O1 C11 155.06(13) . . . . ?
O1 Fe1 N1 C1 -36.56(11) . . . . ?
N2 Fe1 N1 C1 19.28(9) . . . . ?
Cl1 Fe1 N1 C1 122.14(9) . . . . ?
Cl2 Fe1 N1 C1 -127.66(9) . . . . ?
O1 Fe1 N1 C5 138.38(10) . . . . ?
N2 Fe1 N1 C5 -165.77(11) . . . . ?
Cl1 Fe1 N1 C5 -62.91(11) . . . . ?
Cl2 Fe1 N1 C5 47.29(11) . . . . ?
O1 Fe1 N2 C6 106.21(9) . . . . ?
N1 Fe1 N2 C6 -33.22(8) . . . . ?
Cl1 Fe1 N2 C6 -134.65(8) . . . . ?
Cl2 Fe1 N2 C6 52.40(11) . . . . ?
O1 Fe1 N2 C7 -13.68(9) . . . . ?
N1 Fe1 N2 C7 -153.11(10) . . . . ?
Cl1 Fe1 N2 C7 105.46(9) . . . . ?
Cl2 Fe1 N2 C7 -67.49(11) . . . . ?
O1 Fe1 N2 C10 -131.88(10) . . . . ?
N1 Fe1 N2 C10 88.70(9) . . . . ?
Cl1 Fe1 N2 C10 -12.74(9) . . . . ?
Cl2 Fe1 N2 C10 174.31(7) . . . . ?
C5 N1 C1 C2 -0.04(19) . . . . ?
Fe1 N1 C1 C2 175.33(10) . . . . ?
C5 N1 C1 C6 -175.61(12) . . . . ?
Fe1 N1 C1 C6 -0.25(15) . . . . ?
N1 C1 C2 C3 -3.0(2) . . . . ?
C6 C1 C2 C3 172.43(13) . . . . ?
C1 C2 C3 C4 3.0(2) . . . . ?
C2 C3 C4 C5 -0.1(2) . . . . ?
C1 N1 C5 C4 3.01(19) . . . . ?
Fe1 N1 C5 C4 -171.75(10) . . . . ?
C1 N1 C5 C12 -174.96(12) . . . . ?
Fe1 N1 C5 C12 10.28(17) . . . . ?
C3 C4 C5 N1 -2.9(2) . . . . ?
C3 C4 C5 C12 174.97(13) . . . . ?
C7 N2 C6 C1 163.26(11) . . . . ?
C10 N2 C6 C1 -76.84(15) . . . . ?
Fe1 N2 C6 C1 43.61(12) . . . . ?
N1 C1 C6 N2 -31.79(17) . . . . ?
C2 C1 C6 N2 152.52(12) . . . . ?
C6 N2 C7 C11 -92.69(14) . . . . ?
C10 N2 C7 C11 143.29(12) . . . . ?
Fe1 N2 C7 C11 22.13(13) . . . . ?
C6 N2 C7 C8 146.65(14) . . . . ?
C10 N2 C7 C8 22.63(16) . . . . ?
Fe1 N2 C7 C8 -98.53(13) . . . . ?
N2 C7 C8 C9 2.13(19) . . . . ?
C11 C7 C8 C9 -115.80(15) . . . . ?
C7 C8 C9 C10 -25.23(19) . . . . ?
C6 N2 C10 C9 -161.61(12) . . . . ?
C7 N2 C10 C9 -38.68(14) . . . . ?
Fe1 N2 C10 C9 82.53(12) . . . . ?
C8 C9 C10 N2 39.09(16) . . . . ?
Fe1 O1 C11 N3 -169.09(12) . . . . ?
Fe1 O1 C11 C7 12.5(2) . . . . ?
N2 C7 C11 O1 -23.51(19) . . . . ?
C8 C7 C11 O1 92.96(18) . . . . ?
N2 C7 C11 N3 157.98(14) . . . . ?
C8 C7 C11 N3 -85.55(19) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N3 H1N Cl2 0.79(2) 2.50(2) 3.2748(15) 168(2) 2_747
N3 H2N Cl1 0.84(2) 2.48(2) 3.3117(14) 170.1(18) 1_545

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.255
_refine_diff_density_min         -0.272
_refine_diff_density_rms         0.046
_database_code_depnum_ccdc_archive 'CCDC 972761'
data_global


_publ_contact_author_name        'Martin Lutz'
_publ_contact_author_address     
; Bijvoet Center for Biomolecular Research
  Crystal and Structural Chemistry
  Utrecht University
  Padualaan 8
  3584 CH Utrecht
  The Netherlands
;
_publ_contact_author_email       m.lutz@uu.nl
_publ_contact_author_fax         '[+31] 30 2533940'
_publ_contact_author_phone       '[+31] 30 2533902'



loop_
_publ_author_name
_publ_author_address
'Moelands, Marcel A. H.'
;  Organic Chemistry and Catalysis
   Debye Institute for Nanomaterials Science
   Utrecht University
   Universiteitsweg 99
   3584 CG Utrecht
   The Netherlands
;
'Schamhart, Daniel J.'
;  Organic Chemistry and Catalysis
   Debye Institute for Nanomaterials Science
   Utrecht University
   Universiteitsweg 99
   3584 CG Utrecht
   The Netherlands
;
'Lutz, Martin'
;  Bijvoet Center for Biomolecular Research
   Crystal and Structural Chemistry
   Utrecht University
   Padualaan 8
   3584 CH Utrecht
   The Netherlands
;
'Spek, Anthony L.'
;  Bijvoet Center for Biomolecular Research
   Crystal and Structural Chemistry
   Utrecht University
   Padualaan 8
   3584 CH Utrecht
   The Netherlands
;
'Klein Gebbink, Robertus J. M.'
;  Organic Chemistry and Catalysis
   Debye Institute for Nanomaterials Science
   Utrecht University
   Universiteitsweg 99
   3584 CG Utrecht
   The Netherlands
;

_journal_coden_Cambridge         222
_journal_name_full               'Dalton Trans.'



#===END



data_s4108a

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C23 H24 Cl2 Fe N2 O, 0.5(C H2 Cl2)'
_chemical_formula_sum            'C23.50 H25 Cl3 Fe N2 O'
_chemical_formula_weight         513.66

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21'
_symmetry_space_group_name_Hall  'P 2yb'

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

_cell_length_a                   11.2439(1)
_cell_length_b                   12.5035(1)
_cell_length_c                   16.7671(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.8532(4)
_cell_angle_gamma                90.00
_cell_volume                     2306.99(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    40578
_cell_measurement_theta_min      1.02
_cell_measurement_theta_max      27.48

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.24
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1060
_exptl_absorpt_coefficient_mu    1.020
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.72
_exptl_absorpt_correction_T_max  0.78
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            38678
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_av_sigmaI/netI    0.0365
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.85
_diffrn_reflns_theta_max         27.48
_reflns_number_total             10555
_reflns_number_gt                10003
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'Nonius COLLECT'
_computing_cell_refinement       HKL2000
_computing_data_reduction        'HKL2000, Sortav'
_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 F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.0349P)²+0.8001P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.012(8)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         10555
_refine_ls_number_parameters     550
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0308
_refine_ls_R_factor_gt           0.0286
_refine_ls_wR_factor_ref         0.0728
_refine_ls_wR_factor_gt          0.0712
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.53237(3) 0.32013(2) 0.164583(17) 0.02068(7) Uani 1 1 d . . .
Cl11 Cl 0.57980(5) 0.50594(4) 0.18265(3) 0.02808(11) Uani 1 1 d . . .
Cl21 Cl 0.65660(5) 0.24147(5) 0.27106(4) 0.03269(13) Uani 1 1 d . . .
O11 O 0.35190(13) 0.35199(12) 0.16944(9) 0.0228(3) Uani 1 1 d . . .
H11O H 0.3322 0.4247 0.1871 0.050 Uiso 1 1 d . . .
N11 N 0.60062(17) 0.31284(16) 0.05570(11) 0.0264(4) Uani 1 1 d . . .
N21 N 0.42264(17) 0.18555(14) 0.09262(11) 0.0232(4) Uani 1 1 d . . .
C11 C 0.5430(2) 0.24735(18) -0.00382(13) 0.0259(5) Uani 1 1 d . . .
C21 C 0.5938(2) 0.2195(2) -0.06926(14) 0.0313(5) Uani 1 1 d . . .
H21 H 0.5530 0.1717 -0.1098 0.038 Uiso 1 1 calc R . .
C31 C 0.7051(2) 0.2625(2) -0.07463(16) 0.0378(6) Uani 1 1 d . . .
H31 H 0.7416 0.2447 -0.1192 0.045 Uiso 1 1 calc R . .
C41 C 0.7627(2) 0.3313(2) -0.01493(16) 0.0393(6) Uani 1 1 d . . .
H41 H 0.8387 0.3623 -0.0181 0.047 Uiso 1 1 calc R . .
C51 C 0.7081(2) 0.3541(2) 0.04933(15) 0.0336(5) Uani 1 1 d . . .
H51 H 0.7482 0.4010 0.0908 0.040 Uiso 1 1 calc R . .
C61 C 0.4192(2) 0.21124(19) 0.00657(13) 0.0273(5) Uani 1 1 d . . .
H61A H 0.3590 0.2686 -0.0115 0.033 Uiso 1 1 calc R . .
H61B H 0.3940 0.1473 -0.0275 0.033 Uiso 1 1 calc R . .
C71 C 0.3029(2) 0.17902(17) 0.11650(13) 0.0235(4) Uani 1 1 d . . .
H71 H 0.2447 0.1388 0.0738 0.028 Uiso 1 1 calc R . .
C81 C 0.3307(2) 0.11283(19) 0.19463(15) 0.0299(5) Uani 1 1 d . . .
H81A H 0.3567 0.1596 0.2427 0.036 Uiso 1 1 calc R . .
H81B H 0.2580 0.0721 0.2016 0.036 Uiso 1 1 calc R . .
C91 C 0.4330(2) 0.0369(2) 0.18484(17) 0.0364(6) Uani 1 1 d . . .
H91A H 0.4984 0.0373 0.2344 0.044 Uiso 1 1 calc R . .
H91B H 0.4021 -0.0370 0.1747 0.044 Uiso 1 1 calc R . .
C101 C 0.4797(2) 0.07859(19) 0.11249(16) 0.0323(5) Uani 1 1 d . . .
H10A H 0.5694 0.0851 0.1261 0.039 Uiso 1 1 calc R . .
H10B H 0.4569 0.0295 0.0655 0.039 Uiso 1 1 calc R . .
C111 C 0.24973(19) 0.29147(16) 0.12766(13) 0.0211(4) Uani 1 1 d . . .
C121 C 0.15648(19) 0.28087(17) 0.18332(13) 0.0230(4) Uani 1 1 d . . .
C131 C 0.1877(2) 0.30899(19) 0.26502(13) 0.0275(5) Uani 1 1 d . . .
H131 H 0.2652 0.3394 0.2860 0.033 Uiso 1 1 calc R . .
C141 C 0.1067(2) 0.2932(2) 0.31686(15) 0.0342(5) Uani 1 1 d . . .
H141 H 0.1297 0.3128 0.3726 0.041 Uiso 1 1 calc R . .
C151 C -0.0066(2) 0.2493(2) 0.28763(16) 0.0339(5) Uani 1 1 d . . .
H151 H -0.0614 0.2379 0.3230 0.041 Uiso 1 1 calc R . .
C161 C -0.0392(2) 0.2222(2) 0.20583(16) 0.0333(5) Uani 1 1 d . . .
H161 H -0.1173 0.1926 0.1850 0.040 Uiso 1 1 calc R . .
C171 C 0.0405(2) 0.23767(19) 0.15466(15) 0.0297(5) Uani 1 1 d . . .
H171 H 0.0164 0.2187 0.0988 0.036 Uiso 1 1 calc R . .
C181 C 0.19348(19) 0.34701(17) 0.04693(13) 0.0230(4) Uani 1 1 d . . .
C191 C 0.2206(2) 0.45301(19) 0.03269(14) 0.0305(5) Uani 1 1 d . . .
H191 H 0.2796 0.4901 0.0716 0.037 Uiso 1 1 calc R . .
C201 C 0.1624(3) 0.5053(2) -0.03778(15) 0.0382(6) Uani 1 1 d . . .
H201 H 0.1818 0.5778 -0.0463 0.046 Uiso 1 1 calc R . .
C211 C 0.0773(3) 0.4535(2) -0.09522(15) 0.0401(6) Uani 1 1 d . . .
H211 H 0.0352 0.4907 -0.1419 0.048 Uiso 1 1 calc R . .
C221 C 0.0534(2) 0.3463(2) -0.08441(14) 0.0338(6) Uani 1 1 d . . .
H221 H -0.0024 0.3089 -0.1251 0.041 Uiso 1 1 calc R . .
C231 C 0.1111(2) 0.29384(19) -0.01425(14) 0.0267(5) Uani 1 1 d . . .
H231 H 0.0943 0.2203 -0.0075 0.032 Uiso 1 1 calc R . .
Fe2 Fe 0.36598(3) 0.63142(2) 0.361194(17) 0.01948(7) Uani 1 1 d . . .
Cl12 Cl 0.27944(5) 0.57160(4) 0.22800(3) 0.02640(11) Uani 1 1 d . . .
Cl22 Cl 0.32205(6) 0.49999(5) 0.44311(4) 0.03882(15) Uani 1 1 d . . .
O12 O 0.54293(13) 0.63950(12) 0.33372(9) 0.0220(3) Uani 1 1 d . . .
H12O H 0.5617 0.6050 0.2966 0.050 Uiso 1 1 d . . .
N12 N 0.24096(17) 0.76186(15) 0.34890(11) 0.0256(4) Uani 1 1 d . . .
N22 N 0.46444(16) 0.76032(14) 0.43797(10) 0.0207(4) Uani 1 1 d . . .
C12 C 0.2913(2) 0.85871(17) 0.36303(13) 0.0242(4) Uani 1 1 d . . .
C22 C 0.2220(2) 0.9509(2) 0.35143(15) 0.0333(5) Uani 1 1 d . . .
H22 H 0.2598 1.0191 0.3594 0.040 Uiso 1 1 calc R . .
C32 C 0.0975(3) 0.9426(2) 0.32820(16) 0.0383(6) Uani 1 1 d . . .
H32 H 0.0484 1.0051 0.3208 0.046 Uiso 1 1 calc R . .
C42 C 0.0449(2) 0.8428(2) 0.31576(16) 0.0364(6) Uani 1 1 d . . .
H42 H -0.0408 0.8351 0.3007 0.044 Uiso 1 1 calc R . .
C52 C 0.1195(2) 0.7544(2) 0.32562(16) 0.0327(5) Uani 1 1 d . . .
H52 H 0.0838 0.6856 0.3156 0.039 Uiso 1 1 calc R . .
C62 C 0.4276(2) 0.85761(17) 0.39004(14) 0.0238(4) Uani 1 1 d . . .
H62A H 0.4659 0.8590 0.3419 0.029 Uiso 1 1 calc R . .
H62B H 0.4548 0.9217 0.4235 0.029 Uiso 1 1 calc R . .
C72 C 0.59697(19) 0.73695(18) 0.45668(12) 0.0218(4) Uani 1 1 d . . .
H72 H 0.6424 0.8024 0.4798 0.026 Uiso 1 1 calc R . .
C82 C 0.6059(2) 0.65284(19) 0.52315(13) 0.0274(5) Uani 1 1 d . . .
H82A H 0.6893 0.6496 0.5566 0.033 Uiso 1 1 calc R . .
H82B H 0.5835 0.5814 0.4994 0.033 Uiso 1 1 calc R . .
C92 C 0.5155(2) 0.6900(2) 0.57430(14) 0.0346(5) Uani 1 1 d . . .
H92A H 0.4705 0.6284 0.5906 0.042 Uiso 1 1 calc R . .
H92B H 0.5581 0.7275 0.6240 0.042 Uiso 1 1 calc R . .
C102 C 0.4294(2) 0.7657(2) 0.51933(13) 0.0292(5) Uani 1 1 d . . .
H10C H 0.3440 0.7428 0.5149 0.035 Uiso 1 1 calc R . .
H10D H 0.4384 0.8395 0.5411 0.035 Uiso 1 1 calc R . .
C112 C 0.64308(19) 0.70039(17) 0.37985(12) 0.0210(4) Uani 1 1 d . . .
C122 C 0.75535(19) 0.62903(19) 0.40584(13) 0.0244(4) Uani 1 1 d . . .
C132 C 0.7496(2) 0.5189(2) 0.39476(15) 0.0318(5) Uani 1 1 d . . .
H132 H 0.6750 0.4861 0.3697 0.038 Uiso 1 1 calc R . .
C142 C 0.8520(3) 0.4568(2) 0.42006(19) 0.0461(7) Uani 1 1 d . . .
H142 H 0.8472 0.3816 0.4120 0.055 Uiso 1 1 calc R . .
C152 C 0.9613(3) 0.5023(3) 0.45690(19) 0.0492(7) Uani 1 1 d . . .
H152 H 1.0312 0.4588 0.4740 0.059 Uiso 1 1 calc R . .
C162 C 0.9683(2) 0.6107(3) 0.46868(18) 0.0439(7) Uani 1 1 d . . .
H162 H 1.0433 0.6424 0.4941 0.053 Uiso 1 1 calc R . .
C172 C 0.8660(2) 0.6748(2) 0.44360(15) 0.0344(5) Uani 1 1 d . . .
H172 H 0.8716 0.7499 0.4522 0.041 Uiso 1 1 calc R . .
C182 C 0.67432(18) 0.79468(16) 0.32940(12) 0.0201(4) Uani 1 1 d . . .
C192 C 0.6616(2) 0.78501(17) 0.24518(13) 0.0239(4) Uani 1 1 d . . .
H192 H 0.6294 0.7209 0.2188 0.029 Uiso 1 1 calc R . .
C202 C 0.6953(2) 0.86784(19) 0.19962(14) 0.0291(5) Uani 1 1 d . . .
H202 H 0.6867 0.8597 0.1424 0.035 Uiso 1 1 calc R . .
C212 C 0.7411(2) 0.96198(18) 0.23639(14) 0.0263(5) Uani 1 1 d . . .
H212 H 0.7637 1.0186 0.2047 0.032 Uiso 1 1 calc R . .
C222 C 0.7539(2) 0.97325(18) 0.31944(14) 0.0267(5) Uani 1 1 d . . .
H222 H 0.7849 1.0381 0.3451 0.032 Uiso 1 1 calc R . .
C232 C 0.7218(2) 0.89056(18) 0.36572(14) 0.0266(5) Uani 1 1 d . . .
H232 H 0.7322 0.8990 0.4230 0.032 Uiso 1 1 calc R . .
Cl13 Cl 0.87159(6) 0.62896(7) 0.21761(5) 0.05244(18) Uani 1 1 d . . .
Cl23 Cl 0.96632(8) 0.51906(7) 0.09245(5) 0.05496(19) Uani 1 1 d . . .
C13 C 0.9544(3) 0.5177(3) 0.1955(2) 0.0523(8) Uani 1 1 d . . .
H13A H 0.9133 0.4512 0.2071 0.063 Uiso 1 1 calc R . .
H13B H 1.0367 0.5187 0.2307 0.063 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O11 2.0858(15) . ?
Fe1 N11 2.1227(18) . ?
Fe1 Cl21 2.2542(6) . ?
Fe1 N21 2.2800(18) . ?
Fe1 Cl11 2.3890(6) . ?
O11 C111 1.433(2) . ?
O11 H11O 0.9952 . ?
N11 C51 1.338(3) . ?
N11 C11 1.349(3) . ?
N21 C61 1.471(3) . ?
N21 C71 1.484(3) . ?
N21 C101 1.491(3) . ?
C11 C21 1.382(3) . ?
C11 C61 1.507(3) . ?
C21 C31 1.381(4) . ?
C21 H21 0.9500 . ?
C31 C41 1.376(4) . ?
C31 H31 0.9500 . ?
C41 C51 1.375(3) . ?
C41 H41 0.9500 . ?
C51 H51 0.9500 . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C71 C81 1.527(3) . ?
C71 C111 1.554(3) . ?
C71 H71 1.0000 . ?
C81 C91 1.526(3) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C91 C101 1.510(4) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C101 H10A 0.9900 . ?
C101 H10B 0.9900 . ?
C111 C181 1.537(3) . ?
C111 C121 1.546(3) . ?
C121 C131 1.388(3) . ?
C121 C171 1.402(3) . ?
C131 C141 1.396(3) . ?
C131 H131 0.9500 . ?
C141 C151 1.381(4) . ?
C141 H141 0.9500 . ?
C151 C161 1.387(4) . ?
C151 H151 0.9500 . ?
C161 C171 1.376(3) . ?
C161 H161 0.9500 . ?
C171 H171 0.9500 . ?
C181 C191 1.392(3) . ?
C181 C231 1.401(3) . ?
C191 C201 1.391(3) . ?
C191 H191 0.9500 . ?
C201 C211 1.372(4) . ?
C201 H201 0.9500 . ?
C211 C221 1.386(4) . ?
C211 H211 0.9500 . ?
C221 C231 1.386(3) . ?
C221 H221 0.9500 . ?
C231 H231 0.9500 . ?
Fe2 O12 2.1347(14) . ?
Fe2 N12 2.1354(18) . ?
Fe2 N22 2.2125(17) . ?
Fe2 Cl22 2.2604(6) . ?
Fe2 Cl12 2.3666(6) . ?
O12 C112 1.445(2) . ?
O12 H12O 0.8198 . ?
N12 C12 1.337(3) . ?
N12 C52 1.345(3) . ?
N22 C62 1.470(3) . ?
N22 C72 1.487(3) . ?
N22 C102 1.497(3) . ?
C12 C22 1.382(3) . ?
C12 C62 1.507(3) . ?
C22 C32 1.378(4) . ?
C22 H22 0.9500 . ?
C32 C42 1.379(4) . ?
C32 H32 0.9500 . ?
C42 C52 1.376(3) . ?
C42 H42 0.9500 . ?
C52 H52 0.9500 . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C72 C82 1.521(3) . ?
C72 C112 1.553(3) . ?
C72 H72 1.0000 . ?
C82 C92 1.531(3) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C92 C102 1.522(3) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C102 H10C 0.9900 . ?
C102 H10D 0.9900 . ?
C112 C182 1.533(3) . ?
C112 C122 1.534(3) . ?
C122 C132 1.390(3) . ?
C122 C172 1.398(3) . ?
C132 C142 1.381(4) . ?
C132 H132 0.9500 . ?
C142 C152 1.379(5) . ?
C142 H142 0.9500 . ?
C152 C162 1.370(5) . ?
C152 H152 0.9500 . ?
C162 C172 1.394(4) . ?
C162 H162 0.9500 . ?
C172 H172 0.9500 . ?
C182 C192 1.395(3) . ?
C182 C232 1.400(3) . ?
C192 C202 1.385(3) . ?
C192 H192 0.9500 . ?
C202 C212 1.379(3) . ?
C202 H202 0.9500 . ?
C212 C222 1.377(3) . ?
C212 H212 0.9500 . ?
C222 C232 1.384(3) . ?
C222 H222 0.9500 . ?
C232 H232 0.9500 . ?
Cl13 C13 1.756(3) . ?
Cl23 C13 1.760(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?

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
O11 Fe1 N11 124.63(7) . . ?
O11 Fe1 Cl21 120.13(5) . . ?
N11 Fe1 Cl21 112.82(6) . . ?
O11 Fe1 N21 74.73(6) . . ?
N11 Fe1 N21 76.41(7) . . ?
Cl21 Fe1 N21 106.09(5) . . ?
O11 Fe1 Cl11 90.17(4) . . ?
N11 Fe1 Cl11 92.30(6) . . ?
Cl21 Fe1 Cl11 103.77(2) . . ?
N21 Fe1 Cl11 150.14(5) . . ?
C111 O11 Fe1 124.67(12) . . ?
C111 O11 H11O 115.0 . . ?
Fe1 O11 H11O 117.6 . . ?
C51 N11 C11 118.6(2) . . ?
C51 N11 Fe1 122.95(16) . . ?
C11 N11 Fe1 117.30(15) . . ?
C61 N21 C71 115.74(17) . . ?
C61 N21 C101 109.77(18) . . ?
C71 N21 C101 105.26(17) . . ?
C61 N21 Fe1 105.08(13) . . ?
C71 N21 Fe1 108.68(12) . . ?
C101 N21 Fe1 112.47(14) . . ?
N11 C11 C21 121.7(2) . . ?
N11 C11 C61 114.26(19) . . ?
C21 C11 C61 124.0(2) . . ?
C31 C21 C11 118.8(2) . . ?
C31 C21 H21 120.6 . . ?
C11 C21 H21 120.6 . . ?
C41 C31 C21 119.5(2) . . ?
C41 C31 H31 120.2 . . ?
C21 C31 H31 120.2 . . ?
C51 C41 C31 118.7(2) . . ?
C51 C41 H41 120.7 . . ?
C31 C41 H41 120.7 . . ?
N11 C51 C41 122.6(2) . . ?
N11 C51 H51 118.7 . . ?
C41 C51 H51 118.7 . . ?
N21 C61 C11 109.89(18) . . ?
N21 C61 H61A 109.7 . . ?
C11 C61 H61A 109.7 . . ?
N21 C61 H61B 109.7 . . ?
C11 C61 H61B 109.7 . . ?
H61A C61 H61B 108.2 . . ?
N21 C71 C81 102.94(17) . . ?
N21 C71 C111 112.04(17) . . ?
C81 C71 C111 113.79(18) . . ?
N21 C71 H71 109.3 . . ?
C81 C71 H71 109.3 . . ?
C111 C71 H71 109.3 . . ?
C91 C81 C71 105.7(2) . . ?
C91 C81 H81A 110.6 . . ?
C71 C81 H81A 110.6 . . ?
C91 C81 H81B 110.6 . . ?
C71 C81 H81B 110.6 . . ?
H81A C81 H81B 108.7 . . ?
C101 C91 C81 105.4(2) . . ?
C101 C91 H91A 110.7 . . ?
C81 C91 H91A 110.7 . . ?
C101 C91 H91B 110.7 . . ?
C81 C91 H91B 110.7 . . ?
H91A C91 H91B 108.8 . . ?
N21 C101 C91 106.49(19) . . ?
N21 C101 H10A 110.4 . . ?
C91 C101 H10A 110.4 . . ?
N21 C101 H10B 110.4 . . ?
C91 C101 H10B 110.4 . . ?
H10A C101 H10B 108.6 . . ?
O11 C111 C181 109.61(17) . . ?
O11 C111 C121 108.98(16) . . ?
C181 C111 C121 111.29(17) . . ?
O11 C111 C71 104.32(16) . . ?
C181 C111 C71 113.67(17) . . ?
C121 C111 C71 108.68(17) . . ?
C131 C121 C171 117.7(2) . . ?
C131 C121 C111 120.59(19) . . ?
C171 C121 C111 121.64(19) . . ?
C121 C131 C141 120.9(2) . . ?
C121 C131 H131 119.5 . . ?
C141 C131 H131 119.5 . . ?
C151 C141 C131 120.5(2) . . ?
C151 C141 H141 119.8 . . ?
C131 C141 H141 119.8 . . ?
C141 C151 C161 119.0(2) . . ?
C141 C151 H151 120.5 . . ?
C161 C151 H151 120.5 . . ?
C171 C161 C151 120.6(2) . . ?
C171 C161 H161 119.7 . . ?
C151 C161 H161 119.7 . . ?
C161 C171 C121 121.3(2) . . ?
C161 C171 H171 119.3 . . ?
C121 C171 H171 119.3 . . ?
C191 C181 C231 117.5(2) . . ?
C191 C181 C111 121.08(19) . . ?
C231 C181 C111 121.41(19) . . ?
C201 C191 C181 120.8(2) . . ?
C201 C191 H191 119.6 . . ?
C181 C191 H191 119.6 . . ?
C211 C201 C191 120.9(3) . . ?
C211 C201 H201 119.6 . . ?
C191 C201 H201 119.6 . . ?
C201 C211 C221 119.4(2) . . ?
C201 C211 H211 120.3 . . ?
C221 C211 H211 120.3 . . ?
C211 C221 C231 120.0(2) . . ?
C211 C221 H221 120.0 . . ?
C231 C221 H221 120.0 . . ?
C221 C231 C181 121.4(2) . . ?
C221 C231 H231 119.3 . . ?
C181 C231 H231 119.3 . . ?
O12 Fe2 N12 124.56(7) . . ?
O12 Fe2 N22 73.38(6) . . ?
N12 Fe2 N22 74.96(7) . . ?
O12 Fe2 Cl22 119.68(5) . . ?
N12 Fe2 Cl22 113.09(6) . . ?
N22 Fe2 Cl22 108.77(5) . . ?
O12 Fe2 Cl12 91.84(4) . . ?
N12 Fe2 Cl12 90.88(5) . . ?
N22 Fe2 Cl12 147.02(5) . . ?
Cl22 Fe2 Cl12 104.17(2) . . ?
C112 O12 Fe2 124.60(12) . . ?
C112 O12 H12O 112.9 . . ?
Fe2 O12 H12O 122.4 . . ?
C12 N12 C52 118.8(2) . . ?
C12 N12 Fe2 115.36(14) . . ?
C52 N12 Fe2 125.76(16) . . ?
C62 N22 C72 115.80(17) . . ?
C62 N22 C102 111.33(17) . . ?
C72 N22 C102 104.87(16) . . ?
C62 N22 Fe2 103.52(12) . . ?
C72 N22 Fe2 109.85(12) . . ?
C102 N22 Fe2 111.64(14) . . ?
N12 C12 C22 121.6(2) . . ?
N12 C12 C62 114.36(18) . . ?
C22 C12 C62 124.0(2) . . ?
C32 C22 C12 119.2(2) . . ?
C32 C22 H22 120.4 . . ?
C12 C22 H22 120.4 . . ?
C22 C32 C42 119.3(2) . . ?
C22 C32 H32 120.3 . . ?
C42 C32 H32 120.3 . . ?
C52 C42 C32 118.5(2) . . ?
C52 C42 H42 120.8 . . ?
C32 C42 H42 120.8 . . ?
N12 C52 C42 122.4(2) . . ?
N12 C52 H52 118.8 . . ?
C42 C52 H52 118.8 . . ?
N22 C62 C12 109.07(18) . . ?
N22 C62 H62A 109.9 . . ?
C12 C62 H62A 109.9 . . ?
N22 C62 H62B 109.9 . . ?
C12 C62 H62B 109.9 . . ?
H62A C62 H62B 108.3 . . ?
N22 C72 C82 101.71(17) . . ?
N22 C72 C112 111.94(16) . . ?
C82 C72 C112 114.92(18) . . ?
N22 C72 H72 109.3 . . ?
C82 C72 H72 109.3 . . ?
C112 C72 H72 109.3 . . ?
C72 C82 C92 104.42(19) . . ?
C72 C82 H82A 110.9 . . ?
C92 C82 H82A 110.9 . . ?
C72 C82 H82B 110.9 . . ?
C92 C82 H82B 110.9 . . ?
H82A C82 H82B 108.9 . . ?
C102 C92 C82 105.23(18) . . ?
C102 C92 H92A 110.7 . . ?
C82 C92 H92A 110.7 . . ?
C102 C92 H92B 110.7 . . ?
C82 C92 H92B 110.7 . . ?
H92A C92 H92B 108.8 . . ?
N22 C102 C92 105.66(18) . . ?
N22 C102 H10C 110.6 . . ?
C92 C102 H10C 110.6 . . ?
N22 C102 H10D 110.6 . . ?
C92 C102 H10D 110.6 . . ?
H10C C102 H10D 108.7 . . ?
O12 C112 C182 110.58(16) . . ?
O12 C112 C122 110.54(17) . . ?
C182 C112 C122 109.60(17) . . ?
O12 C112 C72 104.06(16) . . ?
C182 C112 C72 112.63(17) . . ?
C122 C112 C72 109.33(16) . . ?
C132 C122 C172 118.7(2) . . ?
C132 C122 C112 121.7(2) . . ?
C172 C122 C112 119.6(2) . . ?
C142 C132 C122 120.2(3) . . ?
C142 C132 H132 119.9 . . ?
C122 C132 H132 119.9 . . ?
C152 C142 C132 121.1(3) . . ?
C152 C142 H142 119.5 . . ?
C132 C142 H142 119.5 . . ?
C162 C152 C142 119.5(3) . . ?
C162 C152 H152 120.3 . . ?
C142 C152 H152 120.3 . . ?
C152 C162 C172 120.4(3) . . ?
C152 C162 H162 119.8 . . ?
C172 C162 H162 119.8 . . ?
C162 C172 C122 120.2(3) . . ?
C162 C172 H172 119.9 . . ?
C122 C172 H172 119.9 . . ?
C192 C182 C232 117.73(19) . . ?
C192 C182 C112 120.28(18) . . ?
C232 C182 C112 121.91(18) . . ?
C202 C192 C182 120.7(2) . . ?
C202 C192 H192 119.6 . . ?
C182 C192 H192 119.7 . . ?
C212 C202 C192 120.7(2) . . ?
C212 C202 H202 119.6 . . ?
C192 C202 H202 119.6 . . ?
C222 C212 C202 119.4(2) . . ?
C222 C212 H212 120.3 . . ?
C202 C212 H212 120.3 . . ?
C212 C222 C232 120.3(2) . . ?
C212 C222 H222 119.8 . . ?
C232 C222 H222 119.8 . . ?
C222 C232 C182 121.1(2) . . ?
C222 C232 H232 119.5 . . ?
C182 C232 H232 119.5 . . ?
Cl13 C13 Cl23 110.51(17) . . ?
Cl13 C13 H13A 109.5 . . ?
Cl23 C13 H13A 109.5 . . ?
Cl13 C13 H13B 109.5 . . ?
Cl23 C13 H13B 109.5 . . ?
H13A C13 H13B 108.1 . . ?

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
N11 Fe1 O11 C111 56.73(17) . . . . ?
Cl21 Fe1 O11 C111 -104.28(15) . . . . ?
N21 Fe1 O11 C111 -4.29(15) . . . . ?
Cl11 Fe1 O11 C111 149.64(15) . . . . ?
O11 Fe1 N11 C51 139.13(19) . . . . ?
Cl21 Fe1 N11 C51 -58.6(2) . . . . ?
N21 Fe1 N11 C51 -160.6(2) . . . . ?
Cl11 Fe1 N11 C51 47.3(2) . . . . ?
O11 Fe1 N11 C11 -53.10(19) . . . . ?
Cl21 Fe1 N11 C11 109.13(16) . . . . ?
N21 Fe1 N11 C11 7.15(16) . . . . ?
Cl11 Fe1 N11 C11 -144.89(16) . . . . ?
O11 Fe1 N21 C61 104.65(14) . . . . ?
N11 Fe1 N21 C61 -27.58(13) . . . . ?
Cl21 Fe1 N21 C61 -137.79(12) . . . . ?
Cl11 Fe1 N21 C61 42.65(19) . . . . ?
O11 Fe1 N21 C71 -19.83(13) . . . . ?
N11 Fe1 N21 C71 -152.05(14) . . . . ?
Cl21 Fe1 N21 C71 97.74(13) . . . . ?
Cl11 Fe1 N21 C71 -81.82(16) . . . . ?
O11 Fe1 N21 C101 -135.97(16) . . . . ?
N11 Fe1 N21 C101 91.81(16) . . . . ?
Cl21 Fe1 N21 C101 -18.40(16) . . . . ?
Cl11 Fe1 N21 C101 162.04(12) . . . . ?
C51 N11 C11 C21 2.1(3) . . . . ?
Fe1 N11 C11 C21 -166.26(18) . . . . ?
C51 N11 C11 C61 -176.2(2) . . . . ?
Fe1 N11 C11 C61 15.5(3) . . . . ?
N11 C11 C21 C31 -1.8(4) . . . . ?
C61 C11 C21 C31 176.3(2) . . . . ?
C11 C21 C31 C41 0.2(4) . . . . ?
C21 C31 C41 C51 0.9(4) . . . . ?
C11 N11 C51 C41 -0.8(4) . . . . ?
Fe1 N11 C51 C41 166.8(2) . . . . ?
C31 C41 C51 N11 -0.6(4) . . . . ?
C71 N21 C61 C11 163.19(18) . . . . ?
C101 N21 C61 C11 -77.9(2) . . . . ?
Fe1 N21 C61 C11 43.31(19) . . . . ?
N11 C11 C61 N21 -41.3(3) . . . . ?
C21 C11 C61 N21 140.5(2) . . . . ?
C61 N21 C71 C81 159.50(18) . . . . ?
C101 N21 C71 C81 38.1(2) . . . . ?
Fe1 N21 C71 C81 -82.59(16) . . . . ?
C61 N21 C71 C111 -77.9(2) . . . . ?
C101 N21 C71 C111 160.76(18) . . . . ?
Fe1 N21 C71 C111 40.06(19) . . . . ?
N21 C71 C81 C91 -31.3(2) . . . . ?
C111 C71 C81 C91 -152.77(19) . . . . ?
C71 C81 C91 C101 12.8(3) . . . . ?
C61 N21 C101 C91 -155.9(2) . . . . ?
C71 N21 C101 C91 -30.7(2) . . . . ?
Fe1 N21 C101 C91 87.4(2) . . . . ?
C81 C91 C101 N21 10.5(3) . . . . ?
Fe1 O11 C111 C181 -96.56(17) . . . . ?
Fe1 O11 C111 C121 141.43(14) . . . . ?
Fe1 O11 C111 C71 25.5(2) . . . . ?
N21 C71 C111 O11 -41.7(2) . . . . ?
C81 C71 C111 O11 74.6(2) . . . . ?
N21 C71 C111 C181 77.7(2) . . . . ?
C81 C71 C111 C181 -166.06(18) . . . . ?
N21 C71 C111 C121 -157.80(17) . . . . ?
C81 C71 C111 C121 -41.5(2) . . . . ?
O11 C111 C121 C131 -11.8(3) . . . . ?
C181 C111 C121 C131 -132.8(2) . . . . ?
C71 C111 C121 C131 101.3(2) . . . . ?
O11 C111 C121 C171 171.57(19) . . . . ?
C181 C111 C121 C171 50.6(3) . . . . ?
C71 C111 C121 C171 -75.3(3) . . . . ?
C171 C121 C131 C141 0.9(3) . . . . ?
C111 C121 C131 C141 -175.8(2) . . . . ?
C121 C131 C141 C151 -0.1(4) . . . . ?
C131 C141 C151 C161 -0.6(4) . . . . ?
C141 C151 C161 C171 0.6(4) . . . . ?
C151 C161 C171 C121 0.2(4) . . . . ?
C131 C121 C171 C161 -0.9(3) . . . . ?
C111 C121 C171 C161 175.8(2) . . . . ?
O11 C111 C181 C191 -16.3(3) . . . . ?
C121 C111 C181 C191 104.3(2) . . . . ?
C71 C111 C181 C191 -132.6(2) . . . . ?
O11 C111 C181 C231 165.18(19) . . . . ?
C121 C111 C181 C231 -74.2(2) . . . . ?
C71 C111 C181 C231 48.9(3) . . . . ?
C231 C181 C191 C201 3.6(3) . . . . ?
C111 C181 C191 C201 -175.0(2) . . . . ?
C181 C191 C201 C211 -0.4(4) . . . . ?
C191 C201 C211 C221 -3.0(4) . . . . ?
C201 C211 C221 C231 3.0(4) . . . . ?
C211 C221 C231 C181 0.2(4) . . . . ?
C191 C181 C231 C221 -3.5(3) . . . . ?
C111 C181 C231 C221 175.1(2) . . . . ?
N12 Fe2 O12 C112 68.57(16) . . . . ?
N22 Fe2 O12 C112 10.88(14) . . . . ?
Cl22 Fe2 O12 C112 -91.61(15) . . . . ?
Cl12 Fe2 O12 C112 160.91(14) . . . . ?
O12 Fe2 N12 C12 -32.59(19) . . . . ?
N22 Fe2 N12 C12 24.40(16) . . . . ?
Cl22 Fe2 N12 C12 128.74(15) . . . . ?
Cl12 Fe2 N12 C12 -125.44(16) . . . . ?
O12 Fe2 N12 C52 144.70(18) . . . . ?
N22 Fe2 N12 C52 -158.3(2) . . . . ?
Cl22 Fe2 N12 C52 -54.0(2) . . . . ?
Cl12 Fe2 N12 C52 51.9(2) . . . . ?
O12 Fe2 N22 C62 94.92(13) . . . . ?
N12 Fe2 N22 C62 -38.96(13) . . . . ?
Cl22 Fe2 N22 C62 -148.70(12) . . . . ?
Cl12 Fe2 N22 C62 28.40(18) . . . . ?
O12 Fe2 N22 C72 -29.32(12) . . . . ?
N12 Fe2 N22 C72 -163.21(14) . . . . ?
Cl22 Fe2 N22 C72 87.06(13) . . . . ?
Cl12 Fe2 N22 C72 -95.84(14) . . . . ?
O12 Fe2 N22 C102 -145.22(15) . . . . ?
N12 Fe2 N22 C102 80.89(14) . . . . ?
Cl22 Fe2 N22 C102 -28.84(15) . . . . ?
Cl12 Fe2 N22 C102 148.26(12) . . . . ?
C52 N12 C12 C22 -2.4(3) . . . . ?
Fe2 N12 C12 C22 175.11(18) . . . . ?
C52 N12 C12 C62 179.1(2) . . . . ?
Fe2 N12 C12 C62 -3.4(2) . . . . ?
N12 C12 C22 C32 2.9(4) . . . . ?
C62 C12 C22 C32 -178.7(2) . . . . ?
C12 C22 C32 C42 -1.0(4) . . . . ?
C22 C32 C42 C52 -1.2(4) . . . . ?
C12 N12 C52 C42 0.0(4) . . . . ?
Fe2 N12 C52 C42 -177.19(19) . . . . ?
C32 C42 C52 N12 1.8(4) . . . . ?
C72 N22 C62 C12 169.40(17) . . . . ?
C102 N22 C62 C12 -70.9(2) . . . . ?
Fe2 N22 C62 C12 49.13(18) . . . . ?
N12 C12 C62 N22 -32.5(3) . . . . ?
C22 C12 C62 N22 149.0(2) . . . . ?
C62 N22 C72 C82 165.54(17) . . . . ?
C102 N22 C72 C82 42.4(2) . . . . ?
Fe2 N22 C72 C82 -77.68(16) . . . . ?
C62 N22 C72 C112 -71.3(2) . . . . ?
C102 N22 C72 C112 165.60(17) . . . . ?
Fe2 N22 C72 C112 45.50(19) . . . . ?
N22 C72 C82 C92 -38.3(2) . . . . ?
C112 C72 C82 C92 -159.45(19) . . . . ?
C72 C82 C92 C102 20.1(3) . . . . ?
C62 N22 C102 C92 -156.14(19) . . . . ?
C72 N22 C102 C92 -30.2(2) . . . . ?
Fe2 N22 C102 C92 88.71(19) . . . . ?
C82 C92 C102 N22 5.7(3) . . . . ?
Fe2 O12 C112 C182 -111.72(16) . . . . ?
Fe2 O12 C112 C122 126.72(15) . . . . ?
Fe2 O12 C112 C72 9.4(2) . . . . ?
N22 C72 C112 O12 -35.0(2) . . . . ?
C82 C72 C112 O12 80.3(2) . . . . ?
N22 C72 C112 C182 84.8(2) . . . . ?
C82 C72 C112 C182 -159.86(18) . . . . ?
N22 C72 C112 C122 -153.13(18) . . . . ?
C82 C72 C112 C122 -37.8(2) . . . . ?
O12 C112 C122 C132 -8.5(3) . . . . ?
C182 C112 C122 C132 -130.6(2) . . . . ?
C72 C112 C122 C132 105.5(2) . . . . ?
O12 C112 C122 C172 173.19(19) . . . . ?
C182 C112 C122 C172 51.1(3) . . . . ?
C72 C112 C122 C172 -72.8(2) . . . . ?
C172 C122 C132 C142 -0.6(4) . . . . ?
C112 C122 C132 C142 -179.0(2) . . . . ?
C122 C132 C142 C152 0.3(4) . . . . ?
C132 C142 C152 C162 0.1(5) . . . . ?
C142 C152 C162 C172 -0.1(5) . . . . ?
C152 C162 C172 C122 -0.2(4) . . . . ?
C132 C122 C172 C162 0.6(4) . . . . ?
C112 C122 C172 C162 179.0(2) . . . . ?
O12 C112 C182 C192 -33.8(3) . . . . ?
C122 C112 C182 C192 88.3(2) . . . . ?
C72 C112 C182 C192 -149.79(19) . . . . ?
O12 C112 C182 C232 149.39(19) . . . . ?
C122 C112 C182 C232 -88.5(2) . . . . ?
C72 C112 C182 C232 33.4(3) . . . . ?
C232 C182 C192 C202 0.1(3) . . . . ?
C112 C182 C192 C202 -176.8(2) . . . . ?
C182 C192 C202 C212 -0.6(4) . . . . ?
C192 C202 C212 C222 0.3(4) . . . . ?
C202 C212 C222 C232 0.4(3) . . . . ?
C212 C222 C232 C182 -0.9(4) . . . . ?
C192 C182 C232 C222 0.6(3) . . . . ?
C112 C182 C232 C222 177.5(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O11 H11O Cl12 1.00 2.09 3.0818(15) 175 .
O12 H12O Cl11 0.82 2.32 3.1319(15) 170 .

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.441
_refine_diff_density_min         -0.614
_refine_diff_density_rms         0.052
_database_code_depnum_ccdc_archive 'CCDC 972762'
data_global


_publ_contact_author_name        'Martin Lutz'
_publ_contact_author_address     
; Bijvoet Center for Biomolecular Research
  Crystal and Structural Chemistry
  Utrecht University
  Padualaan 8
  3584 CH Utrecht
  The Netherlands
;
_publ_contact_author_email       m.lutz@uu.nl
_publ_contact_author_fax         '[+31] 30 2533940'
_publ_contact_author_phone       '[+31] 30 2533902'



loop_
_publ_author_name
_publ_author_address
'Moelands, Marcel A. H.'
;  Organic Chemistry and Catalysis
   Debye Institute for Nanomaterials Science
   Utrecht University
   Universiteitsweg 99
   3584 CG Utrecht
   The Netherlands
;
'Schamhart, Daniel J.'
;  Organic Chemistry and Catalysis
   Debye Institute for Nanomaterials Science
   Utrecht University
   Universiteitsweg 99
   3584 CG Utrecht
   The Netherlands
;
'Lutz, Martin'
;  Bijvoet Center for Biomolecular Research
   Crystal and Structural Chemistry
   Utrecht University
   Padualaan 8
   3584 CH Utrecht
   The Netherlands
;
'Spek, Anthony L.'
;  Bijvoet Center for Biomolecular Research
   Crystal and Structural Chemistry
   Utrecht University
   Padualaan 8
   3584 CH Utrecht
   The Netherlands
;
'Klein Gebbink, Robertus J. M.'
;  Organic Chemistry and Catalysis
   Debye Institute for Nanomaterials Science
   Utrecht University
   Universiteitsweg 99
   3584 CG Utrecht
   The Netherlands
;

_journal_coden_Cambridge         222
_journal_name_full               'Dalton Trans.'


#===END



data_s4091a

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H26 Cl2 Fe N2 O'
_chemical_formula_sum            'C24 H26 Cl2 Fe N2 O'
_chemical_formula_weight         485.22

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21'
_symmetry_space_group_name_Hall  'P 2yb'

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

_cell_length_a                   11.1681(2)
_cell_length_b                   12.3970(2)
_cell_length_c                   16.8766(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.6971(8)
_cell_angle_gamma                90.00
_cell_volume                     2270.13(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    71168
_cell_measurement_theta_min      1.02
_cell_measurement_theta_max      27.48

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1008
_exptl_absorpt_coefficient_mu    0.918
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.75
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            34625
_diffrn_reflns_av_R_equivalents  0.0579
_diffrn_reflns_av_sigmaI/netI    0.0573
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.88
_diffrn_reflns_theta_max         27.46
_reflns_number_total             10331
_reflns_number_gt                8464
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'Nonius COLLECT'
_computing_cell_refinement       HKL2000
_computing_data_reduction        'HKL2000, Sortav'
_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 F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.0389P)²+0.5291P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.005(11)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         10331
_refine_ls_number_parameters     543
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0546
_refine_ls_R_factor_gt           0.0409
_refine_ls_wR_factor_ref         0.0914
_refine_ls_wR_factor_gt          0.0846
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.44720(4) 0.33244(4) 0.33119(3) 0.02652(11) Uani 1 1 d . . .
Cl11 Cl 0.33023(8) 0.25901(7) 0.21636(5) 0.0375(2) Uani 1 1 d . . .
Cl21 Cl 0.42798(7) 0.52384(6) 0.32537(5) 0.03185(18) Uani 1 1 d . . .
O11 O 0.63770(18) 0.35952(16) 0.34037(13) 0.0260(5) Uani 1 1 d . . .
H11O H 0.6650 0.4290 0.3250 0.050 Uiso 1 1 d . . .
N11 N 0.3573(2) 0.3220(2) 0.43105(15) 0.0303(6) Uani 1 1 d . . .
N21 N 0.5483(2) 0.1965(2) 0.40554(16) 0.0290(6) Uani 1 1 d . . .
C11 C 0.4222(3) 0.2653(3) 0.4952(2) 0.0296(7) Uani 1 1 d . . .
C21 C 0.3778(3) 0.2426(3) 0.5621(2) 0.0401(9) Uani 1 1 d . . .
H21 H 0.4250 0.2011 0.6058 0.048 Uiso 1 1 calc R . .
C31 C 0.2617(4) 0.2815(3) 0.5648(2) 0.0474(10) Uani 1 1 d . . .
H31 H 0.2285 0.2674 0.6106 0.057 Uiso 1 1 calc R . .
C41 C 0.1965(3) 0.3404(4) 0.5004(2) 0.0469(10) Uani 1 1 d . . .
H41 H 0.1175 0.3679 0.5015 0.056 Uiso 1 1 calc R . .
C51 C 0.2452(3) 0.3604(3) 0.4331(2) 0.0350(8) Uani 1 1 d . . .
C61 C 0.5503(3) 0.2322(3) 0.4888(2) 0.0316(8) Uani 1 1 d . . .
H61A H 0.6074 0.2940 0.5034 0.038 Uiso 1 1 calc R . .
H61B H 0.5807 0.1728 0.5276 0.038 Uiso 1 1 calc R . .
C71 C 0.6710(3) 0.1803(3) 0.3870(2) 0.0292(7) Uani 1 1 d . . .
H71 H 0.7241 0.1364 0.4314 0.035 Uiso 1 1 calc R . .
C81 C 0.6392(3) 0.1140(3) 0.3092(2) 0.0376(8) Uani 1 1 d . . .
H81A H 0.7119 0.0730 0.3018 0.045 Uiso 1 1 calc R . .
H81B H 0.6092 0.1608 0.2611 0.045 Uiso 1 1 calc R . .
C91 C 0.5377(3) 0.0377(3) 0.3216(3) 0.0497(11) Uani 1 1 d . . .
H91A H 0.4731 0.0297 0.2705 0.060 Uiso 1 1 calc R . .
H91B H 0.5719 -0.0344 0.3393 0.060 Uiso 1 1 calc R . .
C101 C 0.4849(3) 0.0902(3) 0.3879(2) 0.0399(9) Uani 1 1 d . . .
H10A H 0.3947 0.1003 0.3685 0.048 Uiso 1 1 calc R . .
H10B H 0.5012 0.0447 0.4375 0.048 Uiso 1 1 calc R . .
C111 C 0.7371(3) 0.2887(3) 0.37849(19) 0.0273(7) Uani 1 1 d . . .
C121 C 0.8248(3) 0.2726(3) 0.32147(19) 0.0263(7) Uani 1 1 d . . .
C131 C 0.9344(3) 0.2171(3) 0.3487(2) 0.0365(8) Uani 1 1 d . . .
H131 H 0.9563 0.1914 0.4033 0.044 Uiso 1 1 calc R . .
C141 C 1.0122(3) 0.1987(3) 0.2976(2) 0.0413(9) Uani 1 1 d . . .
H141 H 1.0869 0.1604 0.3172 0.050 Uiso 1 1 calc R . .
C151 C 0.9824(4) 0.2356(3) 0.2181(2) 0.0395(9) Uani 1 1 d . . .
H151 H 1.0357 0.2227 0.1828 0.047 Uiso 1 1 calc R . .
C161 C 0.8738(3) 0.2913(3) 0.1911(2) 0.0383(8) Uani 1 1 d . . .
H161 H 0.8517 0.3170 0.1365 0.046 Uiso 1 1 calc R . .
C171 C 0.7964(3) 0.3103(3) 0.24285(19) 0.0328(8) Uani 1 1 d . . .
H171 H 0.7225 0.3500 0.2235 0.039 Uiso 1 1 calc R . .
C181 C 0.8066(3) 0.3355(3) 0.46089(18) 0.0282(7) Uani 1 1 d . . .
C191 C 0.8068(3) 0.4468(3) 0.4745(2) 0.0350(8) Uani 1 1 d . . .
H191 H 0.7585 0.4925 0.4341 0.042 Uiso 1 1 calc R . .
C201 C 0.8755(4) 0.4912(3) 0.5452(2) 0.0417(9) Uani 1 1 d . . .
H201 H 0.8742 0.5670 0.5532 0.050 Uiso 1 1 calc R . .
C211 C 0.9468(3) 0.4263(4) 0.6051(2) 0.0413(9) Uani 1 1 d . . .
H211 H 0.9961 0.4577 0.6533 0.050 Uiso 1 1 calc R . .
C221 C 0.9457(3) 0.3162(3) 0.59449(19) 0.0389(9) Uani 1 1 d . . .
H221 H 0.9925 0.2711 0.6360 0.047 Uiso 1 1 calc R . .
C231 C 0.8757(3) 0.2709(3) 0.52272(19) 0.0331(8) Uani 1 1 d . . .
H231 H 0.8751 0.1948 0.5158 0.040 Uiso 1 1 calc R . .
C241 C 0.1734(3) 0.4247(3) 0.3623(2) 0.0418(9) Uani 1 1 d . . .
H24A H 0.2058 0.4984 0.3653 0.063 Uiso 1 1 calc R . .
H24B H 0.0864 0.4266 0.3642 0.063 Uiso 1 1 calc R . .
H24C H 0.1811 0.3911 0.3112 0.063 Uiso 1 1 calc R . .
Fe2 Fe 0.63953(4) 0.62426(3) 0.14709(3) 0.02349(10) Uani 1 1 d . . .
Cl12 Cl 0.66716(9) 0.48475(7) 0.06725(5) 0.0396(2) Uani 1 1 d . . .
Cl22 Cl 0.71778(7) 0.57873(7) 0.28587(5) 0.03085(18) Uani 1 1 d . . .
O12 O 0.45806(17) 0.63715(17) 0.16789(12) 0.0243(5) Uani 1 1 d . . .
H12O H 0.4426 0.6150 0.2134 0.050 Uiso 1 1 d . . .
N12 N 0.7766(2) 0.7488(2) 0.15688(15) 0.0253(6) Uani 1 1 d . . .
N22 N 0.5458(2) 0.7531(2) 0.06677(15) 0.0242(6) Uani 1 1 d . . .
C12 C 0.7268(3) 0.8475(3) 0.14192(18) 0.0265(7) Uani 1 1 d . . .
C22 C 0.7969(3) 0.9393(3) 0.14834(19) 0.0319(7) Uani 1 1 d . . .
H22 H 0.7593 1.0084 0.1395 0.038 Uiso 1 1 calc R . .
C32 C 0.9239(3) 0.9288(3) 0.1680(2) 0.0365(8) Uani 1 1 d . . .
H32 H 0.9751 0.9907 0.1724 0.044 Uiso 1 1 calc R . .
C42 C 0.9746(3) 0.8283(3) 0.18087(19) 0.0346(8) Uani 1 1 d . . .
H42 H 1.0616 0.8203 0.1923 0.042 Uiso 1 1 calc R . .
C52 C 0.9010(3) 0.7384(3) 0.17746(19) 0.0296(7) Uani 1 1 d . . .
C62 C 0.5882(3) 0.8491(3) 0.11608(19) 0.0284(7) Uani 1 1 d . . .
H62A H 0.5532 0.8497 0.1648 0.034 Uiso 1 1 calc R . .
H62B H 0.5601 0.9149 0.0838 0.034 Uiso 1 1 calc R . .
C72 C 0.4100(3) 0.7340(3) 0.04381(19) 0.0255(7) Uani 1 1 d . . .
H72 H 0.3676 0.8015 0.0196 0.031 Uiso 1 1 calc R . .
C82 C 0.3975(3) 0.6489(3) -0.02251(19) 0.0310(8) Uani 1 1 d . . .
H82A H 0.3131 0.6484 -0.0580 0.037 Uiso 1 1 calc R . .
H82B H 0.4169 0.5762 0.0014 0.037 Uiso 1 1 calc R . .
C92 C 0.4919(3) 0.6837(3) -0.0703(2) 0.0370(8) Uani 1 1 d . . .
H92A H 0.5352 0.6202 -0.0855 0.044 Uiso 1 1 calc R . .
H92B H 0.4509 0.7228 -0.1205 0.044 Uiso 1 1 calc R . .
C102 C 0.5814(3) 0.7569(3) -0.01343(18) 0.0309(8) Uani 1 1 d . . .
H10C H 0.6670 0.7311 -0.0072 0.037 Uiso 1 1 calc R . .
H10D H 0.5754 0.8315 -0.0349 0.037 Uiso 1 1 calc R . .
C112 C 0.3593(3) 0.7004(3) 0.11833(18) 0.0251(7) Uani 1 1 d . . .
C122 C 0.2431(3) 0.6313(3) 0.08824(18) 0.0256(6) Uani 1 1 d . . .
C132 C 0.1376(3) 0.6797(3) 0.0407(2) 0.0341(8) Uani 1 1 d . . .
H132 H 0.1370 0.7549 0.0301 0.041 Uiso 1 1 calc R . .
C142 C 0.0333(3) 0.6183(4) 0.0089(2) 0.0407(8) Uani 1 1 d . . .
H142 H -0.0381 0.6515 -0.0239 0.049 Uiso 1 1 calc R . .
C152 C 0.0334(3) 0.5094(3) 0.0248(2) 0.0434(9) Uani 1 1 d . . .
H152 H -0.0378 0.4672 0.0029 0.052 Uiso 1 1 calc R . .
C162 C 0.1370(3) 0.4618(3) 0.0726(2) 0.0397(9) Uani 1 1 d . . .
H162 H 0.1368 0.3869 0.0844 0.048 Uiso 1 1 calc R . .
C172 C 0.2419(3) 0.5230(3) 0.1038(2) 0.0312(7) Uani 1 1 d . . .
H172 H 0.3133 0.4893 0.1362 0.037 Uiso 1 1 calc R . .
C182 C 0.3269(3) 0.7956(2) 0.16794(19) 0.0254(7) Uani 1 1 d . . .
C192 C 0.3261(3) 0.7819(3) 0.24946(19) 0.0287(7) Uani 1 1 d . . .
H192 H 0.3529 0.7154 0.2757 0.034 Uiso 1 1 calc R . .
C202 C 0.2869(3) 0.8638(3) 0.2932(2) 0.0303(8) Uani 1 1 d . . .
H202 H 0.2872 0.8528 0.3489 0.036 Uiso 1 1 calc R . .
C212 C 0.2473(3) 0.9613(3) 0.2566(2) 0.0316(8) Uani 1 1 d . . .
H212 H 0.2196 1.0169 0.2867 0.038 Uiso 1 1 calc R . .
C222 C 0.2485(3) 0.9769(3) 0.1762(2) 0.0331(8) Uani 1 1 d . . .
H222 H 0.2228 1.0441 0.1507 0.040 Uiso 1 1 calc R . .
C232 C 0.2870(3) 0.8951(3) 0.1323(2) 0.0292(7) Uani 1 1 d . . .
H232 H 0.2862 0.9068 0.0765 0.035 Uiso 1 1 calc R . .
C242 C 0.9532(3) 0.6281(3) 0.1955(2) 0.0368(8) Uani 1 1 d . . .
H24D H 0.9510 0.6079 0.2513 0.055 Uiso 1 1 calc R . .
H24E H 1.0387 0.6273 0.1902 0.055 Uiso 1 1 calc R . .
H24F H 0.9044 0.5766 0.1570 0.055 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O11 2.123(2) . ?
Fe1 N11 2.160(2) . ?
Fe1 N21 2.240(3) . ?
Fe1 Cl11 2.2565(9) . ?
Fe1 Cl21 2.3825(9) . ?
O11 C111 1.442(4) . ?
O11 H11O 0.9693 . ?
N11 C51 1.347(4) . ?
N11 C11 1.349(4) . ?
N21 C61 1.468(4) . ?
N21 C71 1.489(4) . ?
N21 C101 1.493(4) . ?
C11 C21 1.366(5) . ?
C11 C61 1.517(4) . ?
C21 C31 1.394(5) . ?
C21 H21 0.9500 . ?
C31 C41 1.368(5) . ?
C31 H31 0.9500 . ?
C41 C51 1.392(5) . ?
C41 H41 0.9500 . ?
C51 C241 1.502(5) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C71 C81 1.518(5) . ?
C71 C111 1.556(5) . ?
C71 H71 1.0000 . ?
C81 C91 1.529(5) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C91 C101 1.528(5) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C101 H10A 0.9900 . ?
C101 H10B 0.9900 . ?
C111 C181 1.537(4) . ?
C111 C121 1.540(4) . ?
C121 C171 1.371(5) . ?
C121 C131 1.384(5) . ?
C131 C141 1.381(5) . ?
C131 H131 0.9500 . ?
C141 C151 1.381(5) . ?
C141 H141 0.9500 . ?
C151 C161 1.376(5) . ?
C151 H151 0.9500 . ?
C161 C171 1.387(5) . ?
C161 H161 0.9500 . ?
C171 H171 0.9500 . ?
C181 C231 1.394(5) . ?
C181 C191 1.399(5) . ?
C191 C201 1.372(5) . ?
C191 H191 0.9500 . ?
C201 C211 1.386(5) . ?
C201 H201 0.9500 . ?
C211 C221 1.377(6) . ?
C211 H211 0.9500 . ?
C221 C231 1.395(5) . ?
C221 H221 0.9500 . ?
C231 H231 0.9500 . ?
C241 H24A 0.9800 . ?
C241 H24B 0.9800 . ?
C241 H24C 0.9800 . ?
Fe2 O12 2.1431(19) . ?
Fe2 N12 2.153(3) . ?
Fe2 N22 2.193(3) . ?
Fe2 Cl12 2.2580(9) . ?
Fe2 Cl22 2.3663(9) . ?
O12 C112 1.447(4) . ?
O12 H12O 0.8706 . ?
N12 C12 1.342(4) . ?
N12 C52 1.356(4) . ?
N22 C62 1.465(4) . ?
N22 C72 1.493(4) . ?
N22 C102 1.499(4) . ?
C12 C22 1.372(5) . ?
C12 C62 1.505(4) . ?
C22 C32 1.384(5) . ?
C22 H22 0.9500 . ?
C32 C42 1.364(5) . ?
C32 H32 0.9500 . ?
C42 C52 1.378(5) . ?
C42 H42 0.9500 . ?
C52 C242 1.490(5) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C72 C82 1.520(4) . ?
C72 C112 1.553(4) . ?
C72 H72 1.0000 . ?
C82 C92 1.533(4) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C92 C102 1.513(5) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C102 H10C 0.9900 . ?
C102 H10D 0.9900 . ?
C112 C122 1.538(4) . ?
C112 C182 1.539(4) . ?
C122 C172 1.369(5) . ?
C122 C132 1.395(5) . ?
C132 C142 1.388(5) . ?
C132 H132 0.9500 . ?
C142 C152 1.377(6) . ?
C142 H142 0.9500 . ?
C152 C162 1.377(5) . ?
C152 H152 0.9500 . ?
C162 C172 1.389(5) . ?
C162 H162 0.9500 . ?
C172 H172 0.9500 . ?
C182 C192 1.388(4) . ?
C182 C232 1.398(4) . ?
C192 C202 1.386(4) . ?
C192 H192 0.9500 . ?
C202 C212 1.381(5) . ?
C202 H202 0.9500 . ?
C212 C222 1.374(5) . ?
C212 H212 0.9500 . ?
C222 C232 1.384(5) . ?
C222 H222 0.9500 . ?
C232 H232 0.9500 . ?
C242 H24D 0.9800 . ?
C242 H24E 0.9800 . ?
C242 H24F 0.9800 . ?

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
O11 Fe1 N11 126.54(9) . . ?
O11 Fe1 N21 73.40(9) . . ?
N11 Fe1 N21 77.51(10) . . ?
O11 Fe1 Cl11 119.52(6) . . ?
N11 Fe1 Cl11 111.38(8) . . ?
N21 Fe1 Cl11 106.88(8) . . ?
O11 Fe1 Cl21 85.67(6) . . ?
N11 Fe1 Cl21 92.17(8) . . ?
N21 Fe1 Cl21 143.20(8) . . ?
Cl11 Fe1 Cl21 109.76(4) . . ?
C111 O11 Fe1 126.06(17) . . ?
C111 O11 H11O 113.8 . . ?
Fe1 O11 H11O 119.6 . . ?
C51 N11 C11 119.3(3) . . ?
C51 N11 Fe1 127.3(2) . . ?
C11 N11 Fe1 113.4(2) . . ?
C61 N21 C71 115.8(2) . . ?
C61 N21 C101 110.8(3) . . ?
C71 N21 C101 104.8(3) . . ?
C61 N21 Fe1 101.61(19) . . ?
C71 N21 Fe1 110.53(19) . . ?
C101 N21 Fe1 113.6(2) . . ?
N11 C11 C21 122.6(3) . . ?
N11 C11 C61 114.9(3) . . ?
C21 C11 C61 122.4(3) . . ?
C11 C21 C31 118.6(3) . . ?
C11 C21 H21 120.7 . . ?
C31 C21 H21 120.7 . . ?
C41 C31 C21 118.8(3) . . ?
C41 C31 H31 120.6 . . ?
C21 C31 H31 120.6 . . ?
C31 C41 C51 120.4(3) . . ?
C31 C41 H41 119.8 . . ?
C51 C41 H41 119.8 . . ?
N11 C51 C41 120.2(3) . . ?
N11 C51 C241 119.4(3) . . ?
C41 C51 C241 120.3(3) . . ?
N21 C61 C11 110.4(3) . . ?
N21 C61 H61A 109.6 . . ?
C11 C61 H61A 109.6 . . ?
N21 C61 H61B 109.6 . . ?
C11 C61 H61B 109.6 . . ?
H61A C61 H61B 108.1 . . ?
N21 C71 C81 102.5(2) . . ?
N21 C71 C111 112.5(3) . . ?
C81 C71 C111 114.0(3) . . ?
N21 C71 H71 109.2 . . ?
C81 C71 H71 109.2 . . ?
C111 C71 H71 109.2 . . ?
C71 C81 C91 104.2(3) . . ?
C71 C81 H81A 110.9 . . ?
C91 C81 H81A 110.9 . . ?
C71 C81 H81B 110.9 . . ?
C91 C81 H81B 110.9 . . ?
H81A C81 H81B 108.9 . . ?
C101 C91 C81 105.3(3) . . ?
C101 C91 H91A 110.7 . . ?
C81 C91 H91A 110.7 . . ?
C101 C91 H91B 110.7 . . ?
C81 C91 H91B 110.7 . . ?
H91A C91 H91B 108.8 . . ?
N21 C101 C91 106.0(3) . . ?
N21 C101 H10A 110.5 . . ?
C91 C101 H10A 110.5 . . ?
N21 C101 H10B 110.5 . . ?
C91 C101 H10B 110.5 . . ?
H10A C101 H10B 108.7 . . ?
O11 C111 C181 110.2(3) . . ?
O11 C111 C121 109.7(2) . . ?
C181 C111 C121 110.8(2) . . ?
O11 C111 C71 103.6(2) . . ?
C181 C111 C71 113.0(3) . . ?
C121 C111 C71 109.4(3) . . ?
C171 C121 C131 118.4(3) . . ?
C171 C121 C111 121.7(3) . . ?
C131 C121 C111 120.0(3) . . ?
C141 C131 C121 120.8(3) . . ?
C141 C131 H131 119.6 . . ?
C121 C131 H131 119.6 . . ?
C151 C141 C131 120.7(3) . . ?
C151 C141 H141 119.7 . . ?
C131 C141 H141 119.7 . . ?
C161 C151 C141 118.6(3) . . ?
C161 C151 H151 120.7 . . ?
C141 C151 H151 120.7 . . ?
C151 C161 C171 120.6(3) . . ?
C151 C161 H161 119.7 . . ?
C171 C161 H161 119.7 . . ?
C121 C171 C161 121.0(3) . . ?
C121 C171 H171 119.5 . . ?
C161 C171 H171 119.5 . . ?
C231 C181 C191 117.7(3) . . ?
C231 C181 C111 122.2(3) . . ?
C191 C181 C111 120.1(3) . . ?
C201 C191 C181 121.1(3) . . ?
C201 C191 H191 119.4 . . ?
C181 C191 H191 119.4 . . ?
C191 C201 C211 120.6(4) . . ?
C191 C201 H201 119.7 . . ?
C211 C201 H201 119.7 . . ?
C221 C211 C201 119.6(3) . . ?
C221 C211 H211 120.2 . . ?
C201 C211 H211 120.2 . . ?
C211 C221 C231 119.9(3) . . ?
C211 C221 H221 120.1 . . ?
C231 C221 H221 120.1 . . ?
C221 C231 C181 121.1(4) . . ?
C221 C231 H231 119.5 . . ?
C181 C231 H231 119.5 . . ?
C51 C241 H24A 109.5 . . ?
C51 C241 H24B 109.5 . . ?
H24A C241 H24B 109.5 . . ?
C51 C241 H24C 109.5 . . ?
H24A C241 H24C 109.5 . . ?
H24B C241 H24C 109.5 . . ?
O12 Fe2 N12 128.07(9) . . ?
O12 Fe2 N22 73.47(8) . . ?
N12 Fe2 N22 75.63(10) . . ?
O12 Fe2 Cl12 115.03(6) . . ?
N12 Fe2 Cl12 113.58(7) . . ?
N22 Fe2 Cl12 107.55(7) . . ?
O12 Fe2 Cl22 89.86(6) . . ?
N12 Fe2 Cl22 90.34(7) . . ?
N22 Fe2 Cl22 142.72(7) . . ?
Cl12 Fe2 Cl22 109.71(3) . . ?
C112 O12 Fe2 124.49(16) . . ?
C112 O12 H12O 113.4 . . ?
Fe2 O12 H12O 120.9 . . ?
C12 N12 C52 119.2(3) . . ?
C12 N12 Fe2 112.6(2) . . ?
C52 N12 Fe2 128.2(2) . . ?
C62 N22 C72 116.6(2) . . ?
C62 N22 C102 111.6(2) . . ?
C72 N22 C102 104.0(2) . . ?
C62 N22 Fe2 101.39(18) . . ?
C72 N22 Fe2 110.62(18) . . ?
C102 N22 Fe2 113.01(19) . . ?
N12 C12 C22 122.5(3) . . ?
N12 C12 C62 114.7(3) . . ?
C22 C12 C62 122.7(3) . . ?
C12 C22 C32 118.3(3) . . ?
C12 C22 H22 120.8 . . ?
C32 C22 H22 120.8 . . ?
C42 C32 C22 119.2(3) . . ?
C42 C32 H32 120.4 . . ?
C22 C32 H32 120.4 . . ?
C32 C42 C52 120.7(3) . . ?
C32 C42 H42 119.6 . . ?
C52 C42 H42 119.6 . . ?
N12 C52 C42 119.9(3) . . ?
N12 C52 C242 117.9(3) . . ?
C42 C52 C242 122.2(3) . . ?
N22 C62 C12 109.0(2) . . ?
N22 C62 H62A 109.9 . . ?
C12 C62 H62A 109.9 . . ?
N22 C62 H62B 109.9 . . ?
C12 C62 H62B 109.9 . . ?
H62A C62 H62B 108.3 . . ?
N22 C72 C82 102.2(2) . . ?
N22 C72 C112 112.0(2) . . ?
C82 C72 C112 115.0(3) . . ?
N22 C72 H72 109.1 . . ?
C82 C72 H72 109.1 . . ?
C112 C72 H72 109.1 . . ?
C72 C82 C92 103.7(3) . . ?
C72 C82 H82A 111.0 . . ?
C92 C82 H82A 111.0 . . ?
C72 C82 H82B 111.0 . . ?
C92 C82 H82B 111.0 . . ?
H82A C82 H82B 109.0 . . ?
C102 C92 C82 105.6(3) . . ?
C102 C92 H92A 110.6 . . ?
C82 C92 H92A 110.6 . . ?
C102 C92 H92B 110.6 . . ?
C82 C92 H92B 110.6 . . ?
H92A C92 H92B 108.7 . . ?
N22 C102 C92 106.1(3) . . ?
N22 C102 H10C 110.5 . . ?
C92 C102 H10C 110.5 . . ?
N22 C102 H10D 110.5 . . ?
C92 C102 H10D 110.5 . . ?
H10C C102 H10D 108.7 . . ?
O12 C112 C122 110.9(2) . . ?
O12 C112 C182 110.3(2) . . ?
C122 C112 C182 108.5(2) . . ?
O12 C112 C72 103.9(2) . . ?
C122 C112 C72 108.8(2) . . ?
C182 C112 C72 114.4(3) . . ?
C172 C122 C132 119.1(3) . . ?
C172 C122 C112 122.0(3) . . ?
C132 C122 C112 118.9(3) . . ?
C142 C132 C122 120.3(3) . . ?
C142 C132 H132 119.8 . . ?
C122 C132 H132 119.8 . . ?
C152 C142 C132 120.0(4) . . ?
C152 C142 H142 120.0 . . ?
C132 C142 H142 120.0 . . ?
C162 C152 C142 119.7(3) . . ?
C162 C152 H152 120.1 . . ?
C142 C152 H152 120.1 . . ?
C152 C162 C172 120.3(4) . . ?
C152 C162 H162 119.8 . . ?
C172 C162 H162 119.8 . . ?
C122 C172 C162 120.6(3) . . ?
C122 C172 H172 119.7 . . ?
C162 C172 H172 119.7 . . ?
C192 C182 C232 117.3(3) . . ?
C192 C182 C112 120.2(3) . . ?
C232 C182 C112 122.3(3) . . ?
C202 C192 C182 121.0(3) . . ?
C202 C192 H192 119.5 . . ?
C182 C192 H192 119.5 . . ?
C212 C202 C192 120.8(3) . . ?
C212 C202 H202 119.6 . . ?
C192 C202 H202 119.6 . . ?
C222 C212 C202 119.2(3) . . ?
C222 C212 H212 120.4 . . ?
C202 C212 H212 120.4 . . ?
C212 C222 C232 120.2(3) . . ?
C212 C222 H222 119.9 . . ?
C232 C222 H222 119.9 . . ?
C222 C232 C182 121.6(3) . . ?
C222 C232 H232 119.2 . . ?
C182 C232 H232 119.2 . . ?
C52 C242 H24D 109.5 . . ?
C52 C242 H24E 109.5 . . ?
H24D C242 H24E 109.5 . . ?
C52 C242 H24F 109.5 . . ?
H24D C242 H24F 109.5 . . ?
H24E C242 H24F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N11 Fe1 O11 C111 64.1(2) . . . . ?
N21 Fe1 O11 C111 4.2(2) . . . . ?
Cl11 Fe1 O11 C111 -96.2(2) . . . . ?
Cl21 Fe1 O11 C111 153.5(2) . . . . ?
O11 Fe1 N11 C51 141.9(3) . . . . ?
N21 Fe1 N11 C51 -160.0(3) . . . . ?
Cl11 Fe1 N11 C51 -56.6(3) . . . . ?
Cl21 Fe1 N11 C51 55.7(3) . . . . ?
O11 Fe1 N11 C11 -41.7(3) . . . . ?
N21 Fe1 N11 C11 16.5(2) . . . . ?
Cl11 Fe1 N11 C11 119.9(2) . . . . ?
Cl21 Fe1 N11 C11 -127.9(2) . . . . ?
O11 Fe1 N21 C61 99.33(19) . . . . ?
N11 Fe1 N21 C61 -35.28(19) . . . . ?
Cl11 Fe1 N21 C61 -144.12(17) . . . . ?
Cl21 Fe1 N21 C61 41.3(2) . . . . ?
O11 Fe1 N21 C71 -24.15(19) . . . . ?
N11 Fe1 N21 C71 -158.8(2) . . . . ?
Cl11 Fe1 N21 C71 92.40(19) . . . . ?
Cl21 Fe1 N21 C71 -82.1(2) . . . . ?
O11 Fe1 N21 C101 -141.6(2) . . . . ?
N11 Fe1 N21 C101 83.8(2) . . . . ?
Cl11 Fe1 N21 C101 -25.1(2) . . . . ?
Cl21 Fe1 N21 C101 160.40(18) . . . . ?
C51 N11 C11 C21 1.6(5) . . . . ?
Fe1 N11 C11 C21 -175.2(3) . . . . ?
C51 N11 C11 C61 -176.2(3) . . . . ?
Fe1 N11 C11 C61 7.0(4) . . . . ?
N11 C11 C21 C31 -1.3(6) . . . . ?
C61 C11 C21 C31 176.3(4) . . . . ?
C11 C21 C31 C41 0.3(6) . . . . ?
C21 C31 C41 C51 0.4(6) . . . . ?
C11 N11 C51 C41 -0.8(5) . . . . ?
Fe1 N11 C51 C41 175.5(3) . . . . ?
C11 N11 C51 C241 179.2(3) . . . . ?
Fe1 N11 C51 C241 -4.5(5) . . . . ?
C31 C41 C51 N11 -0.2(6) . . . . ?
C31 C41 C51 C241 179.8(4) . . . . ?
C71 N21 C61 C11 169.6(3) . . . . ?
C101 N21 C61 C11 -71.2(3) . . . . ?
Fe1 N21 C61 C11 49.8(3) . . . . ?
N11 C11 C61 N21 -41.0(4) . . . . ?
C21 C11 C61 N21 141.1(3) . . . . ?
C61 N21 C71 C81 163.8(3) . . . . ?
C101 N21 C71 C81 41.3(3) . . . . ?
Fe1 N21 C71 C81 -81.4(3) . . . . ?
C61 N21 C71 C111 -73.3(3) . . . . ?
C101 N21 C71 C111 164.2(3) . . . . ?
Fe1 N21 C71 C111 41.5(3) . . . . ?
N21 C71 C81 C91 -37.8(3) . . . . ?
C111 C71 C81 C91 -159.7(3) . . . . ?
C71 C81 C91 C101 20.3(4) . . . . ?
C61 N21 C101 C91 -154.3(3) . . . . ?
C71 N21 C101 C91 -28.7(4) . . . . ?
Fe1 N21 C101 C91 92.0(3) . . . . ?
C81 C91 C101 N21 4.8(4) . . . . ?
Fe1 O11 C111 C181 -105.7(2) . . . . ?
Fe1 O11 C111 C121 132.1(2) . . . . ?
Fe1 O11 C111 C71 15.5(3) . . . . ?
N21 C71 C111 O11 -35.9(3) . . . . ?
C81 C71 C111 O11 80.4(3) . . . . ?
N21 C71 C111 C181 83.4(3) . . . . ?
C81 C71 C111 C181 -160.4(3) . . . . ?
N21 C71 C111 C121 -152.7(3) . . . . ?
C81 C71 C111 C121 -36.5(4) . . . . ?
O11 C111 C121 C171 -8.3(4) . . . . ?
C181 C111 C121 C171 -130.1(3) . . . . ?
C71 C111 C121 C171 104.6(3) . . . . ?
O11 C111 C121 C131 173.0(3) . . . . ?
C181 C111 C121 C131 51.2(4) . . . . ?
C71 C111 C121 C131 -74.1(4) . . . . ?
C171 C121 C131 C141 -1.0(5) . . . . ?
C111 C121 C131 C141 177.8(3) . . . . ?
C121 C131 C141 C151 0.1(6) . . . . ?
C131 C141 C151 C161 0.2(6) . . . . ?
C141 C151 C161 C171 0.2(6) . . . . ?
C131 C121 C171 C161 1.5(5) . . . . ?
C111 C121 C171 C161 -177.3(3) . . . . ?
C151 C161 C171 C121 -1.1(5) . . . . ?
O11 C111 C181 C231 157.0(3) . . . . ?
C121 C111 C181 C231 -81.5(4) . . . . ?
C71 C111 C181 C231 41.6(4) . . . . ?
O11 C111 C181 C191 -26.1(4) . . . . ?
C121 C111 C181 C191 95.4(3) . . . . ?
C71 C111 C181 C191 -141.4(3) . . . . ?
C231 C181 C191 C201 1.9(5) . . . . ?
C111 C181 C191 C201 -175.2(3) . . . . ?
C181 C191 C201 C211 0.1(5) . . . . ?
C191 C201 C211 C221 -1.9(5) . . . . ?
C201 C211 C221 C231 1.8(5) . . . . ?
C211 C221 C231 C181 0.2(5) . . . . ?
C191 C181 C231 C221 -2.0(4) . . . . ?
C111 C181 C231 C221 175.0(3) . . . . ?
N12 Fe2 O12 C112 66.1(2) . . . . ?
N22 Fe2 O12 C112 10.2(2) . . . . ?
Cl12 Fe2 O12 C112 -91.8(2) . . . . ?
Cl22 Fe2 O12 C112 156.4(2) . . . . ?
O12 Fe2 N12 C12 -28.4(2) . . . . ?
N22 Fe2 N12 C12 26.6(2) . . . . ?
Cl12 Fe2 N12 C12 129.74(19) . . . . ?
Cl22 Fe2 N12 C12 -118.5(2) . . . . ?
O12 Fe2 N12 C52 149.9(2) . . . . ?
N22 Fe2 N12 C52 -155.1(3) . . . . ?
Cl12 Fe2 N12 C52 -52.0(3) . . . . ?
Cl22 Fe2 N12 C52 59.8(3) . . . . ?
O12 Fe2 N22 C62 95.73(17) . . . . ?
N12 Fe2 N22 C62 -42.01(17) . . . . ?
Cl12 Fe2 N22 C62 -152.62(15) . . . . ?
Cl22 Fe2 N22 C62 28.9(2) . . . . ?
O12 Fe2 N22 C72 -28.63(18) . . . . ?
N12 Fe2 N22 C72 -166.4(2) . . . . ?
Cl12 Fe2 N22 C72 83.02(19) . . . . ?
Cl22 Fe2 N22 C72 -95.4(2) . . . . ?
O12 Fe2 N22 C102 -144.7(2) . . . . ?
N12 Fe2 N22 C102 77.6(2) . . . . ?
Cl12 Fe2 N22 C102 -33.1(2) . . . . ?
Cl22 Fe2 N22 C102 148.50(17) . . . . ?
C52 N12 C12 C22 -1.5(4) . . . . ?
Fe2 N12 C12 C22 177.0(2) . . . . ?
C52 N12 C12 C62 177.4(3) . . . . ?
Fe2 N12 C12 C62 -4.1(3) . . . . ?
N12 C12 C22 C32 2.6(5) . . . . ?
C62 C12 C22 C32 -176.3(3) . . . . ?
C12 C22 C32 C42 -0.6(5) . . . . ?
C22 C32 C42 C52 -2.4(5) . . . . ?
C12 N12 C52 C42 -1.6(4) . . . . ?
Fe2 N12 C52 C42 -179.7(2) . . . . ?
C12 N12 C52 C242 178.6(3) . . . . ?
Fe2 N12 C52 C242 0.4(4) . . . . ?
C32 C42 C52 N12 3.5(5) . . . . ?
C32 C42 C52 C242 -176.7(3) . . . . ?
C72 N22 C62 C12 173.0(2) . . . . ?
C102 N22 C62 C12 -67.8(3) . . . . ?
Fe2 N22 C62 C12 52.8(2) . . . . ?
N12 C12 C62 N22 -34.8(4) . . . . ?
C22 C12 C62 N22 144.2(3) . . . . ?
C62 N22 C72 C82 166.1(3) . . . . ?
C102 N22 C72 C82 42.8(3) . . . . ?
Fe2 N22 C72 C82 -78.8(2) . . . . ?
C62 N22 C72 C112 -70.3(3) . . . . ?
C102 N22 C72 C112 166.4(3) . . . . ?
Fe2 N22 C72 C112 44.8(3) . . . . ?
N22 C72 C82 C92 -38.7(3) . . . . ?
C112 C72 C82 C92 -160.3(3) . . . . ?
C72 C82 C92 C102 20.2(4) . . . . ?
C62 N22 C102 C92 -156.9(3) . . . . ?
C72 N22 C102 C92 -30.3(3) . . . . ?
Fe2 N22 C102 C92 89.6(3) . . . . ?
C82 C92 C102 N22 5.9(4) . . . . ?
Fe2 O12 C112 C122 126.6(2) . . . . ?
Fe2 O12 C112 C182 -113.1(2) . . . . ?
Fe2 O12 C112 C72 9.9(3) . . . . ?
N22 C72 C112 O12 -34.5(3) . . . . ?
C82 C72 C112 O12 81.7(3) . . . . ?
N22 C72 C112 C122 -152.6(3) . . . . ?
C82 C72 C112 C122 -36.5(4) . . . . ?
N22 C72 C112 C182 85.8(3) . . . . ?
C82 C72 C112 C182 -158.1(3) . . . . ?
O12 C112 C122 C172 -4.0(4) . . . . ?
C182 C112 C122 C172 -125.3(3) . . . . ?
C72 C112 C122 C172 109.6(3) . . . . ?
O12 C112 C122 C132 178.8(3) . . . . ?
C182 C112 C122 C132 57.5(3) . . . . ?
C72 C112 C122 C132 -67.6(3) . . . . ?
C172 C122 C132 C142 -0.8(5) . . . . ?
C112 C122 C132 C142 176.5(3) . . . . ?
C122 C132 C142 C152 0.6(5) . . . . ?
C132 C142 C152 C162 0.3(5) . . . . ?
C142 C152 C162 C172 -0.9(5) . . . . ?
C132 C122 C172 C162 0.1(5) . . . . ?
C112 C122 C172 C162 -177.1(3) . . . . ?
C152 C162 C172 C122 0.7(5) . . . . ?
O12 C112 C182 C192 -38.9(4) . . . . ?
C122 C112 C182 C192 82.7(3) . . . . ?
C72 C112 C182 C192 -155.6(3) . . . . ?
O12 C112 C182 C232 146.8(3) . . . . ?
C122 C112 C182 C232 -91.5(3) . . . . ?
C72 C112 C182 C232 30.2(4) . . . . ?
C232 C182 C192 C202 0.2(5) . . . . ?
C112 C182 C192 C202 -174.4(3) . . . . ?
C182 C192 C202 C212 0.1(5) . . . . ?
C192 C202 C212 C222 -0.7(5) . . . . ?
C202 C212 C222 C232 1.1(5) . . . . ?
C212 C222 C232 C182 -0.9(5) . . . . ?
C192 C182 C232 C222 0.2(5) . . . . ?
C112 C182 C232 C222 174.6(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O11 H11O Cl22 0.97 2.10 3.069(2) 177 .
O12 H12O Cl21 0.87 2.24 3.094(2) 167 .

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        27.46
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.543
_refine_diff_density_min         -0.330
_refine_diff_density_rms         0.063


#===END
_database_code_depnum_ccdc_archive 'CCDC 972763'
