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

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#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
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#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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#  data retrieval see:
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data_3

_audit_creation_method           SHELXL-2013
_chemical_formula_moiety         'C30 H25 Fe N7 2+, 2(C F3 O3 S -)'
_chemical_formula_sum            'C32 H25 F6 Fe N7 O6 S2'
_chemical_formula_weight         837.56

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.2055(3)
_cell_length_b                   11.5244(4)
_cell_length_c                   16.9127(5)
_cell_angle_alpha                100.554(2)
_cell_angle_beta                 93.752(2)
_cell_angle_gamma                100.5206(18)
_cell_volume                     1725.13(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    123.0(1)
_cell_measurement_reflns_used    6673
_cell_measurement_theta_min      0.407
_cell_measurement_theta_max      28.283

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_F_000             852
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.647
_shelx_estimated_absorpt_T_min   0.830
_shelx_estimated_absorpt_T_max   0.882
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6350
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS 2008 (Sheldrick, 1996)'

_diffrn_ambient_temperature      123.0(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_method       'φ scans + ω scans'
_diffrn_detector_area_resol_mean 9
_diffrn_reflns_number            9519
_diffrn_reflns_av_unetI/netI     0.0442
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.463
_diffrn_reflns_theta_max         25.246
_diffrn_reflns_theta_full        25.250
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             6216
_reflns_number_gt                5014
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2008)'
_computing_publication_material  'WinGX (Farrugia, 2012)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0239P)²+4.6137P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         6216
_refine_ls_number_parameters     491
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0696
_refine_ls_R_factor_gt           0.0505
_refine_ls_wR_factor_ref         0.1146
_refine_ls_wR_factor_gt          0.1026
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.05332(5) 0.36908(4) 0.24886(3) 0.01898(13) Uani 1 1 d . . . . .
C2A C -0.1431(4) 0.2348(3) 0.1168(2) 0.0222(7) Uani 1 1 d . . . . .
C3A C -0.2697(4) 0.1891(3) 0.0627(2) 0.0266(8) Uani 1 1 d . . . . .
H3A H -0.2745 0.1188 0.0224 0.032 Uiso 1 1 calc R U . . .
C4A C -0.3884(4) 0.2475(4) 0.0682(2) 0.0308(9) Uani 1 1 d . . . . .
H4A H -0.4768 0.2172 0.0326 0.037 Uiso 1 1 calc R U . . .
C5A C -0.3757(4) 0.3504(4) 0.1263(2) 0.0308(9) Uani 1 1 d . . . . .
H5A H -0.4551 0.3928 0.1306 0.037 Uiso 1 1 calc R U . . .
C6A C -0.2468(4) 0.3920(3) 0.1785(2) 0.0262(8) Uani 1 1 d . . . . .
H6A H -0.2400 0.4630 0.2184 0.031 Uiso 1 1 calc R U . . .
C7A C -0.0141(4) 0.1789(3) 0.1192(2) 0.0222(7) Uani 1 1 d . . . . .
H7A H -0.0033 0.1112 0.0801 0.027 Uiso 1 1 calc R U . . .
C9A C 0.2183(4) 0.1919(3) 0.1979(2) 0.0206(7) Uani 1 1 d . . . . .
C10A C 0.3065(4) 0.2654(3) 0.2643(2) 0.0225(7) Uani 1 1 d . . . . .
C11A C 0.4397(4) 0.2377(3) 0.2905(2) 0.0291(8) Uani 1 1 d . . . . .
H11A H 0.5006 0.2878 0.3361 0.035 Uiso 1 1 calc R U . . .
C12A C 0.4827(4) 0.1360(4) 0.2495(2) 0.0332(9) Uani 1 1 d . . . . .
H12A H 0.5742 0.1169 0.2667 0.040 Uiso 1 1 calc R U . . .
C13A C 0.3939(4) 0.0620(4) 0.1836(2) 0.0328(9) Uani 1 1 d . . . . .
H13A H 0.4251 -0.0073 0.1561 0.039 Uiso 1 1 calc R U . . .
C14A C 0.2607(4) 0.0878(3) 0.1573(2) 0.0283(8) Uani 1 1 d . . . . .
H14A H 0.1989 0.0361 0.1128 0.034 Uiso 1 1 calc R U . . .
N1A N -0.1312(3) 0.3360(2) 0.17509(16) 0.0204(6) Uani 1 1 d . . . . .
N8A N 0.0842(3) 0.2297(2) 0.17907(16) 0.0192(6) Uani 1 1 d . . . . .
N15A N 0.2515(3) 0.3705(2) 0.30456(17) 0.0226(6) Uani 1 1 d . . . . .
H15A H 0.2407 0.3651 0.3623 0.027 Uiso 1 1 calc R U . . .
C2B C -0.1089(4) 0.3579(3) 0.3833(2) 0.0228(7) Uani 1 1 d . . . . .
C3B C -0.1961(4) 0.3144(4) 0.4395(2) 0.0302(8) Uani 1 1 d . . . . .
H3B H -0.2320 0.3681 0.4796 0.036 Uiso 1 1 calc R U . . .
C4B C -0.2296(4) 0.1920(4) 0.4363(2) 0.0347(9) Uani 1 1 d . . . . .
H4B H -0.2876 0.1599 0.4746 0.042 Uiso 1 1 calc R U . . .
C5B C -0.1770(4) 0.1162(4) 0.3759(2) 0.0314(8) Uani 1 1 d . . . . .
H5B H -0.1987 0.0315 0.3724 0.038 Uiso 1 1 calc R U . . .
C6B C -0.0924(4) 0.1654(3) 0.3208(2) 0.0246(8) Uani 1 1 d . . . . .
H6B H -0.0577 0.1128 0.2795 0.030 Uiso 1 1 calc R U . . .
C7B C -0.0581(4) 0.4840(3) 0.3831(2) 0.0255(8) Uani 1 1 d . . . . .
H7B H -0.0816 0.5458 0.4227 0.031 Uiso 1 1 calc R U . . .
C9B C 0.0877(4) 0.6307(3) 0.3264(2) 0.0276(8) Uani 1 1 d . . . . .
C10B C 0.2411(4) 0.6663(3) 0.3464(2) 0.0295(8) Uani 1 1 d . . . . .
C11B C 0.3077(5) 0.7845(4) 0.3464(2) 0.0403(10) Uani 1 1 d . . . . .
H11B H 0.4118 0.8104 0.3603 0.048 Uiso 1 1 calc R U . . .
C12B C 0.2235(6) 0.8650(4) 0.3263(3) 0.0456(11) Uani 1 1 d . . . . .
H12B H 0.2702 0.9457 0.3265 0.055 Uiso 1 1 calc R U . . .
C13B C 0.0730(5) 0.8290(4) 0.3062(3) 0.0421(11) Uani 1 1 d . . . . .
H13B H 0.0162 0.8843 0.2916 0.051 Uiso 1 1 calc R U . . .
C14B C 0.0039(5) 0.7117(3) 0.3070(2) 0.0349(9) Uani 1 1 d . . . . .
H14B H -0.1005 0.6871 0.2942 0.042 Uiso 1 1 calc R U . . .
N1B N -0.0579(3) 0.2842(3) 0.32356(16) 0.0211(6) Uani 1 1 d . . . . .
N8B N 0.0213(3) 0.5074(3) 0.32568(17) 0.0232(6) Uani 1 1 d . . . . .
N15B N 0.3243(4) 0.5816(3) 0.36592(19) 0.0314(7) Uani 1 1 d D . . . .
H15B H 0.416(3) 0.617(4) 0.4043(19) 0.065(15) Uiso 1 1 d D . . . .
C2C C 0.3164(4) 0.5160(3) 0.2197(2) 0.0237(7) Uani 1 1 d . . . . .
C3C C 0.4144(4) 0.5949(3) 0.1860(2) 0.0307(9) Uani 1 1 d . . . . .
H3C H 0.5134 0.6244 0.2103 0.037 Uiso 1 1 calc R U . . .
C4C C 0.3663(5) 0.6300(3) 0.1166(2) 0.0356(9) Uani 1 1 d . . . . .
H4C H 0.4315 0.6841 0.0925 0.043 Uiso 1 1 calc R U . . .
C5C C 0.2215(4) 0.5850(3) 0.0828(2) 0.0328(9) Uani 1 1 d . . . . .
H5C H 0.1858 0.6080 0.0351 0.039 Uiso 1 1 calc R U . . .
C6C C 0.1294(4) 0.5063(3) 0.1190(2) 0.0260(8) Uani 1 1 d . . . . .
H6C H 0.0304 0.4749 0.0949 0.031 Uiso 1 1 calc R U . . .
C7C C 0.3513(4) 0.4881(3) 0.3015(2) 0.0263(8) Uani 1 1 d . . . . .
H7C H 0.4575 0.4799 0.3082 0.032 Uiso 1 1 calc R U . . .
N1C N 0.1745(3) 0.4725(2) 0.18696(17) 0.0220(6) Uani 1 1 d . . . . .
C1D C 0.7979(5) 0.7241(4) 0.0752(3) 0.0435(11) Uani 1 1 d . . . . .
F1D F 0.9349(3) 0.7147(3) 0.0619(2) 0.0756(10) Uani 1 1 d . . . . .
F2D F 0.7081(4) 0.6615(3) 0.01182(19) 0.0739(10) Uani 1 1 d . . . . .
F3D F 0.7656(4) 0.6667(3) 0.1372(2) 0.0737(9) Uani 1 1 d . . . . .
O1D O 0.8695(4) 0.9311(3) 0.17138(19) 0.0548(9) Uani 1 1 d . . . . .
O2D O 0.8200(4) 0.9200(3) 0.02842(18) 0.0539(9) Uani 1 1 d . . . . .
O3D O 0.6187(3) 0.8655(3) 0.1056(2) 0.0586(10) Uani 1 1 d . . . . .
S1D S 0.77306(11) 0.87785(9) 0.09940(6) 0.0311(2) Uani 1 1 d . . . . .
C1E C 0.7648(5) 0.8394(4) 0.4980(3) 0.0427(10) Uani 1 1 d . . . . .
F1E F 0.6714(4) 0.8990(3) 0.4681(2) 0.0752(9) Uani 1 1 d . . . . .
F2E F 0.8908(3) 0.8624(2) 0.46529(17) 0.0583(7) Uani 1 1 d . . . . .
F3E F 0.7921(3) 0.8835(2) 0.57768(17) 0.0628(8) Uani 1 1 d . . . . .
O1E O 0.6761(3) 0.6391(3) 0.39398(15) 0.0379(7) Uani 1 1 d . . . . .
O2E O 0.7955(3) 0.6345(2) 0.52549(15) 0.0329(6) Uani 1 1 d . . . . .
O3E O 0.5458(3) 0.6745(3) 0.51355(17) 0.0386(7) Uani 1 1 d . . . . .
S1E S 0.68595(10) 0.67850(8) 0.48040(6) 0.0281(2) Uani 1 1 d . . . . .


_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 N8A 1.890(3) . ?
Fe1 N8B 1.944(3) . ?
Fe1 N1B 1.964(3) . ?
Fe1 N1C 1.971(3) . ?
Fe1 N1A 1.974(3) . ?
Fe1 N15A 1.994(3) . ?
C2A N1A 1.364(4) . ?
C2A C3A 1.390(5) . ?
C2A C7A 1.452(5) . ?
C3A C4A 1.384(5) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.376(5) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.385(5) . ?
C5A H5A 0.9500 . ?
C6A N1A 1.341(4) . ?
C6A H6A 0.9500 . ?
C7A N8A 1.288(4) . ?
C7A H7A 0.9500 . ?
C9A C10A 1.385(5) . ?
C9A C14A 1.403(5) . ?
C9A N8A 1.417(4) . ?
C10A C11A 1.388(5) . ?
C10A N15A 1.468(4) . ?
C11A C12A 1.385(5) . ?
C11A H11A 0.9500 . ?
C12A C13A 1.385(6) . ?
C12A H12A 0.9500 . ?
C13A C14A 1.378(5) . ?
C13A H13A 0.9500 . ?
C14A H14A 0.9500 . ?
N15A C7C 1.504(4) . ?
N15A H15A 1.0000 . ?
C2B N1B 1.362(4) . ?
C2B C3B 1.388(5) . ?
C2B C7B 1.445(5) . ?
C3B C4B 1.378(5) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.390(5) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.386(5) . ?
C5B H5B 0.9500 . ?
C6B N1B 1.339(4) . ?
C6B H6B 0.9500 . ?
C7B N8B 1.291(4) . ?
C7B H7B 0.9500 . ?
C9B C14B 1.384(5) . ?
C9B C10B 1.397(5) . ?
C9B N8B 1.439(4) . ?
C10B C11B 1.388(5) . ?
C10B N15B 1.417(5) . ?
C11B C12B 1.386(6) . ?
C11B H11B 0.9500 . ?
C12B C13B 1.372(7) . ?
C12B H12B 0.9500 . ?
C13B C14B 1.387(6) . ?
C13B H13B 0.9500 . ?
C14B H14B 0.9500 . ?
N15B C7C 1.453(4) . ?
N15B H15B 0.9999(11) . ?
C2C N1C 1.353(4) . ?
C2C C3C 1.387(5) . ?
C2C C7C 1.503(5) . ?
C3C C4C 1.383(6) . ?
C3C H3C 0.9500 . ?
C4C C5C 1.382(6) . ?
C4C H4C 0.9500 . ?
C5C C6C 1.381(5) . ?
C5C H5C 0.9500 . ?
C6C N1C 1.345(5) . ?
C6C H6C 0.9500 . ?
C7C H7C 1.0000 . ?
C1D F1D 1.315(5) . ?
C1D F2D 1.317(5) . ?
C1D F3D 1.359(5) . ?
C1D S1D 1.804(4) . ?
O1D S1D 1.426(3) . ?
O2D S1D 1.438(3) . ?
O3D S1D 1.415(3) . ?
C1E F2E 1.322(5) . ?
C1E F1E 1.323(5) . ?
C1E F3E 1.340(5) . ?
C1E S1E 1.826(4) . ?
O1E S1E 1.441(3) . ?
O2E S1E 1.444(3) . ?
O3E S1E 1.437(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N8A Fe1 N8B 176.70(12) . . ?
N8A Fe1 N1B 96.23(12) . . ?
N8B Fe1 N1B 80.87(12) . . ?
N8A Fe1 N1C 90.63(11) . . ?
N8B Fe1 N1C 92.15(12) . . ?
N1B Fe1 N1C 172.07(12) . . ?
N8A Fe1 N1A 81.28(11) . . ?
N8B Fe1 N1A 100.19(12) . . ?
N1B Fe1 N1A 88.78(11) . . ?
N1C Fe1 N1A 96.22(12) . . ?
N8A Fe1 N15A 85.14(11) . . ?
N8B Fe1 N15A 93.46(12) . . ?
N1B Fe1 N15A 94.23(12) . . ?
N1C Fe1 N15A 82.36(12) . . ?
N1A Fe1 N15A 166.33(11) . . ?
N1A C2A C3A 122.3(3) . . ?
N1A C2A C7A 113.5(3) . . ?
C3A C2A C7A 124.1(3) . . ?
C4A C3A C2A 119.0(3) . . ?
C4A C3A H3A 120.5 . . ?
C2A C3A H3A 120.5 . . ?
C5A C4A C3A 118.7(3) . . ?
C5A C4A H4A 120.7 . . ?
C3A C4A H4A 120.7 . . ?
C4A C5A C6A 119.8(3) . . ?
C4A C5A H5A 120.1 . . ?
C6A C5A H5A 120.1 . . ?
N1A C6A C5A 122.7(3) . . ?
N1A C6A H6A 118.7 . . ?
C5A C6A H6A 118.7 . . ?
N8A C7A C2A 113.7(3) . . ?
N8A C7A H7A 123.2 . . ?
C2A C7A H7A 123.2 . . ?
C10A C9A C14A 120.7(3) . . ?
C10A C9A N8A 114.0(3) . . ?
C14A C9A N8A 125.3(3) . . ?
C9A C10A C11A 120.1(3) . . ?
C9A C10A N15A 117.0(3) . . ?
C11A C10A N15A 122.8(3) . . ?
C12A C11A C10A 119.1(4) . . ?
C12A C11A H11A 120.4 . . ?
C10A C11A H11A 120.4 . . ?
C13A C12A C11A 120.7(3) . . ?
C13A C12A H12A 119.6 . . ?
C11A C12A H12A 119.6 . . ?
C14A C13A C12A 120.8(3) . . ?
C14A C13A H13A 119.6 . . ?
C12A C13A H13A 119.6 . . ?
C13A C14A C9A 118.6(3) . . ?
C13A C14A H14A 120.7 . . ?
C9A C14A H14A 120.7 . . ?
C6A N1A C2A 117.5(3) . . ?
C6A N1A Fe1 129.6(2) . . ?
C2A N1A Fe1 112.7(2) . . ?
C7A N8A C9A 126.0(3) . . ?
C7A N8A Fe1 118.7(2) . . ?
C9A N8A Fe1 115.4(2) . . ?
C10A N15A C7C 113.0(3) . . ?
C10A N15A Fe1 108.4(2) . . ?
C7C N15A Fe1 107.7(2) . . ?
C10A N15A H15A 109.2 . . ?
C7C N15A H15A 109.2 . . ?
Fe1 N15A H15A 109.2 . . ?
N1B C2B C3B 122.7(3) . . ?
N1B C2B C7B 112.9(3) . . ?
C3B C2B C7B 124.4(3) . . ?
C4B C3B C2B 118.9(3) . . ?
C4B C3B H3B 120.6 . . ?
C2B C3B H3B 120.6 . . ?
C3B C4B C5B 118.8(3) . . ?
C3B C4B H4B 120.6 . . ?
C5B C4B H4B 120.6 . . ?
C6B C5B C4B 119.4(4) . . ?
C6B C5B H5B 120.3 . . ?
C4B C5B H5B 120.3 . . ?
N1B C6B C5B 122.5(3) . . ?
N1B C6B H6B 118.7 . . ?
C5B C6B H6B 118.7 . . ?
N8B C7B C2B 115.7(3) . . ?
N8B C7B H7B 122.2 . . ?
C2B C7B H7B 122.2 . . ?
C14B C9B C10B 120.7(4) . . ?
C14B C9B N8B 121.6(3) . . ?
C10B C9B N8B 117.7(3) . . ?
C11B C10B C9B 118.6(4) . . ?
C11B C10B N15B 121.8(4) . . ?
C9B C10B N15B 119.6(3) . . ?
C12B C11B C10B 120.5(4) . . ?
C12B C11B H11B 119.8 . . ?
C10B C11B H11B 119.8 . . ?
C13B C12B C11B 120.5(4) . . ?
C13B C12B H12B 119.8 . . ?
C11B C12B H12B 119.8 . . ?
C12B C13B C14B 120.0(4) . . ?
C12B C13B H13B 120.0 . . ?
C14B C13B H13B 120.0 . . ?
C9B C14B C13B 119.8(4) . . ?
C9B C14B H14B 120.1 . . ?
C13B C14B H14B 120.1 . . ?
C6B N1B C2B 117.7(3) . . ?
C6B N1B Fe1 128.1(2) . . ?
C2B N1B Fe1 114.1(2) . . ?
C7B N8B C9B 118.6(3) . . ?
C7B N8B Fe1 116.2(2) . . ?
C9B N8B Fe1 125.1(2) . . ?
C10B N15B C7C 118.9(3) . . ?
C10B N15B H15B 115(3) . . ?
C7C N15B H15B 112(2) . . ?
N1C C2C C3C 122.0(3) . . ?
N1C C2C C7C 114.6(3) . . ?
C3C C2C C7C 122.6(3) . . ?
C4C C3C C2C 119.2(4) . . ?
C4C C3C H3C 120.4 . . ?
C2C C3C H3C 120.4 . . ?
C5C C4C C3C 118.8(3) . . ?
C5C C4C H4C 120.6 . . ?
C3C C4C H4C 120.6 . . ?
C6C C5C C4C 119.3(4) . . ?
C6C C5C H5C 120.3 . . ?
C4C C5C H5C 120.3 . . ?
N1C C6C C5C 122.4(3) . . ?
N1C C6C H6C 118.8 . . ?
C5C C6C H6C 118.8 . . ?
N15B C7C C2C 111.3(3) . . ?
N15B C7C N15A 109.5(3) . . ?
C2C C7C N15A 107.1(3) . . ?
N15B C7C H7C 109.6 . . ?
C2C C7C H7C 109.6 . . ?
N15A C7C H7C 109.6 . . ?
C6C N1C C2C 118.2(3) . . ?
C6C N1C Fe1 127.1(2) . . ?
C2C N1C Fe1 114.7(2) . . ?
F1D C1D F2D 108.5(4) . . ?
F1D C1D F3D 105.9(4) . . ?
F2D C1D F3D 106.1(4) . . ?
F1D C1D S1D 113.3(3) . . ?
F2D C1D S1D 111.8(3) . . ?
F3D C1D S1D 110.8(3) . . ?
O3D S1D O1D 116.9(2) . . ?
O3D S1D O2D 113.9(2) . . ?
O1D S1D O2D 114.4(2) . . ?
O3D S1D C1D 103.25(19) . . ?
O1D S1D C1D 105.2(2) . . ?
O2D S1D C1D 100.5(2) . . ?
F2E C1E F1E 107.9(4) . . ?
F2E C1E F3E 107.9(4) . . ?
F1E C1E F3E 107.7(4) . . ?
F2E C1E S1E 112.4(3) . . ?
F1E C1E S1E 111.2(3) . . ?
F3E C1E S1E 109.6(3) . . ?
O3E S1E O1E 115.00(17) . . ?
O3E S1E O2E 114.98(17) . . ?
O1E S1E O2E 114.81(16) . . ?
O3E S1E C1E 103.25(18) . . ?
O1E S1E C1E 104.51(19) . . ?
O2E S1E C1E 101.91(19) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1A C2A C3A C4A -0.5(5) . . . . ?
C7A C2A C3A C4A 177.4(3) . . . . ?
C2A C3A C4A C5A 1.3(5) . . . . ?
C3A C4A C5A C6A -1.1(5) . . . . ?
C4A C5A C6A N1A 0.2(6) . . . . ?
N1A C2A C7A N8A 4.6(4) . . . . ?
C3A C2A C7A N8A -173.6(3) . . . . ?
C14A C9A C10A C11A 1.2(5) . . . . ?
N8A C9A C10A C11A 178.7(3) . . . . ?
C14A C9A C10A N15A -178.2(3) . . . . ?
N8A C9A C10A N15A -0.7(4) . . . . ?
C9A C10A C11A C12A 0.0(5) . . . . ?
N15A C10A C11A C12A 179.4(3) . . . . ?
C10A C11A C12A C13A -0.6(6) . . . . ?
C11A C12A C13A C14A 0.0(6) . . . . ?
C12A C13A C14A C9A 1.2(6) . . . . ?
C10A C9A C14A C13A -1.8(5) . . . . ?
N8A C9A C14A C13A -179.0(3) . . . . ?
C5A C6A N1A C2A 0.5(5) . . . . ?
C5A C6A N1A Fe1 -173.4(3) . . . . ?
C3A C2A N1A C6A -0.4(5) . . . . ?
C7A C2A N1A C6A -178.5(3) . . . . ?
C3A C2A N1A Fe1 174.5(3) . . . . ?
C7A C2A N1A Fe1 -3.6(3) . . . . ?
C2A C7A N8A C9A 177.7(3) . . . . ?
C2A C7A N8A Fe1 -3.4(4) . . . . ?
C10A C9A N8A C7A 177.9(3) . . . . ?
C14A C9A N8A C7A -4.7(5) . . . . ?
C10A C9A N8A Fe1 -1.0(4) . . . . ?
C14A C9A N8A Fe1 176.4(3) . . . . ?
N1B Fe1 N8A C7A 88.9(3) . . . . ?
N1C Fe1 N8A C7A -95.1(3) . . . . ?
N1A Fe1 N8A C7A 1.1(3) . . . . ?
N15A Fe1 N8A C7A -177.3(3) . . . . ?
N1B Fe1 N8A C9A -92.1(2) . . . . ?
N1C Fe1 N8A C9A 83.9(2) . . . . ?
N1A Fe1 N8A C9A -179.9(2) . . . . ?
N15A Fe1 N8A C9A 1.6(2) . . . . ?
C9A C10A N15A C7C -117.4(3) . . . . ?
C11A C10A N15A C7C 63.2(4) . . . . ?
C9A C10A N15A Fe1 1.9(4) . . . . ?
C11A C10A N15A Fe1 -177.5(3) . . . . ?
N1B C2B C3B C4B 1.7(5) . . . . ?
C7B C2B C3B C4B -176.0(3) . . . . ?
C2B C3B C4B C5B -1.1(6) . . . . ?
C3B C4B C5B C6B 0.0(6) . . . . ?
C4B C5B C6B N1B 0.5(6) . . . . ?
N1B C2B C7B N8B 2.6(4) . . . . ?
C3B C2B C7B N8B -179.6(3) . . . . ?
C14B C9B C10B C11B 0.1(5) . . . . ?
N8B C9B C10B C11B 179.1(3) . . . . ?
C14B C9B C10B N15B -179.9(3) . . . . ?
N8B C9B C10B N15B -0.8(5) . . . . ?
C9B C10B C11B C12B -0.6(6) . . . . ?
N15B C10B C11B C12B 179.4(4) . . . . ?
C10B C11B C12B C13B 0.0(6) . . . . ?
C11B C12B C13B C14B 1.0(6) . . . . ?
C10B C9B C14B C13B 0.9(6) . . . . ?
N8B C9B C14B C13B -178.1(3) . . . . ?
C12B C13B C14B C9B -1.4(6) . . . . ?
C5B C6B N1B C2B 0.1(5) . . . . ?
C5B C6B N1B Fe1 -177.5(3) . . . . ?
C3B C2B N1B C6B -1.2(5) . . . . ?
C7B C2B N1B C6B 176.8(3) . . . . ?
C3B C2B N1B Fe1 176.7(3) . . . . ?
C7B C2B N1B Fe1 -5.4(4) . . . . ?
C2B C7B N8B C9B -173.9(3) . . . . ?
C2B C7B N8B Fe1 1.5(4) . . . . ?
C14B C9B N8B C7B -73.6(4) . . . . ?
C10B C9B N8B C7B 107.4(4) . . . . ?
C14B C9B N8B Fe1 111.4(3) . . . . ?
C10B C9B N8B Fe1 -67.6(4) . . . . ?
C11B C10B N15B C7C -106.5(4) . . . . ?
C9B C10B N15B C7C 73.5(4) . . . . ?
N1C C2C C3C C4C -0.3(5) . . . . ?
C7C C2C C3C C4C -170.3(3) . . . . ?
C2C C3C C4C C5C -0.1(5) . . . . ?
C3C C4C C5C C6C -0.1(6) . . . . ?
C4C C5C C6C N1C 0.9(6) . . . . ?
C10B N15B C7C C2C 14.2(4) . . . . ?
C10B N15B C7C N15A -104.1(4) . . . . ?
N1C C2C C7C N15B -89.8(4) . . . . ?
C3C C2C C7C N15B 80.9(4) . . . . ?
N1C C2C C7C N15A 29.9(4) . . . . ?
C3C C2C C7C N15A -159.4(3) . . . . ?
C10A N15A C7C N15B -158.3(3) . . . . ?
Fe1 N15A C7C N15B 82.0(3) . . . . ?
C10A N15A C7C C2C 80.9(3) . . . . ?
Fe1 N15A C7C C2C -38.9(3) . . . . ?
C5C C6C N1C C2C -1.2(5) . . . . ?
C5C C6C N1C Fe1 176.1(3) . . . . ?
C3C C2C N1C C6C 0.9(5) . . . . ?
C7C C2C N1C C6C 171.7(3) . . . . ?
C3C C2C N1C Fe1 -176.8(3) . . . . ?
C7C C2C N1C Fe1 -6.0(4) . . . . ?
F1D C1D S1D O3D 176.2(4) . . . . ?
F2D C1D S1D O3D 53.2(4) . . . . ?
F3D C1D S1D O3D -64.9(4) . . . . ?
F1D C1D S1D O1D -60.7(4) . . . . ?
F2D C1D S1D O1D 176.3(3) . . . . ?
F3D C1D S1D O1D 58.2(3) . . . . ?
F1D C1D S1D O2D 58.3(4) . . . . ?
F2D C1D S1D O2D -64.7(4) . . . . ?
F3D C1D S1D O2D 177.2(3) . . . . ?
F2E C1E S1E O3E -174.8(3) . . . . ?
F1E C1E S1E O3E -53.8(4) . . . . ?
F3E C1E S1E O3E 65.2(3) . . . . ?
F2E C1E S1E O1E -54.2(4) . . . . ?
F1E C1E S1E O1E 66.9(3) . . . . ?
F3E C1E S1E O1E -174.2(3) . . . . ?
F2E C1E S1E O2E 65.6(3) . . . . ?
F1E C1E S1E O2E -173.3(3) . . . . ?
F3E C1E S1E O2E -54.3(3) . . . . ?

_refine_diff_density_max         0.789
_refine_diff_density_min         -0.566
_refine_diff_density_rms         0.074

_shelxl_version_number           2013-4

_database_code_depnum_ccdc_archive 'CCDC 1006930'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_4

_audit_creation_method           SHELXL-2013
_chemical_formula_moiety         'C18 H14 Cl2 Fe N4'
_chemical_formula_sum            'C18 H14 Cl2 Fe N4'
_chemical_formula_weight         413.08

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   10.2438(3)
_cell_length_b                   19.3127(6)
_cell_length_c                   8.8565(2)
_cell_angle_alpha                90
_cell_angle_beta                 101.637(3)
_cell_angle_gamma                90
_cell_volume                     1716.11(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    123.0(1)
_cell_measurement_reflns_used    1297
_cell_measurement_theta_min      4.9530
_cell_measurement_theta_max      74.0560

_exptl_crystal_description       lath
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.599
_exptl_crystal_F_000             840
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.154
_exptl_crystal_size_mid          0.066
_exptl_crystal_size_min          0.018
_exptl_absorpt_coefficient_mu    9.976
_shelx_estimated_absorpt_T_min   0.308
_shelx_estimated_absorpt_T_max   0.839
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.503
_exptl_absorpt_correction_T_max  0.865
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Numerical absorption correction based on gaussian integration over
 a multifaceted crystal model.
;

_diffrn_ambient_temperature      123.0(1)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3953
_diffrn_reflns_number            2658
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_av_R_equivalents  0.0225
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         4.967
_diffrn_reflns_theta_max         67.742
_diffrn_reflns_theta_full        67.750
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             1545
_reflns_number_gt                1455
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2008)'
_computing_publication_material  'WinGX (Farrugia, 2012)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0582P)²+0.4697P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         1545
_refine_ls_number_parameters     114
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0343
_refine_ls_wR_factor_ref         0.0922
_refine_ls_wR_factor_gt          0.0897
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.71271(5) 0.14125(3) 0.68587(6) 0.02793(19) Uani 1 1 d . . . . .
Fe1 Fe 0.5000 0.17471(2) 0.7500 0.02155(18) Uani 1 2 d S T P . .
C2A C 0.3913(2) 0.06931(12) 0.4733(3) 0.0252(5) Uani 1 1 d . . . . .
H2A H 0.4094 0.0345 0.5505 0.030 Uiso 1 1 calc R U . . .
C3A C 0.3429(2) 0.04882(13) 0.3214(3) 0.0267(5) Uani 1 1 d . . . . .
H3A H 0.3290 0.0012 0.2959 0.032 Uiso 1 1 calc R U . . .
C4A C 0.3155(2) 0.09932(13) 0.2087(3) 0.0263(5) Uani 1 1 d . . . . .
H4A H 0.2834 0.0870 0.1040 0.032 Uiso 1 1 calc R U . . .
C5A C 0.3354(2) 0.16805(12) 0.2508(3) 0.0247(5) Uani 1 1 d . . . . .
H5A H 0.3160 0.2037 0.1757 0.030 Uiso 1 1 calc R U . . .
C6A C 0.3844(2) 0.18411(12) 0.4047(3) 0.0232(5) Uani 1 1 d . . . . .
C7A C 0.4086(2) 0.25530(12) 0.4583(3) 0.0239(5) Uani 1 1 d . . . . .
H7A H 0.3921 0.2931 0.3885 0.029 Uiso 1 1 calc R U . . .
C9A C 0.4754(2) 0.33147(11) 0.6697(3) 0.0219(5) Uani 1 1 d . . . . .
C10A C 0.4501(2) 0.39419(12) 0.5902(3) 0.0260(5) Uani 1 1 d . . . . .
H10A H 0.4165 0.3945 0.4821 0.031 Uiso 1 1 calc R U . . .
C11A C 0.4745(2) 0.45581(12) 0.6708(3) 0.0282(5) Uani 1 1 d . . . . .
H11A H 0.4564 0.4986 0.6176 0.034 Uiso 1 1 calc R U . . .
N1A N 0.41342(18) 0.13500(10) 0.5160(2) 0.0239(4) Uani 1 1 d . . . . .
N8A N 0.45289(18) 0.26518(10) 0.6031(2) 0.0223(4) Uani 1 1 d . . . . .


_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
Cl1 Fe1 2.4469(5) . ?
Fe1 N8A 2.1740(19) 2_656 ?
Fe1 N8A 2.1740(19) . ?
Fe1 N1A 2.2202(19) 2_656 ?
Fe1 N1A 2.2202(19) . ?
Fe1 Cl1 2.4469(5) 2_656 ?
C2A N1A 1.330(3) . ?
C2A C3A 1.394(3) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.383(3) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.383(3) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.389(3) . ?
C5A H5A 0.9500 . ?
C6A N1A 1.357(3) . ?
C6A C7A 1.459(3) . ?
C7A N8A 1.285(3) . ?
C7A H7A 0.9500 . ?
C9A C10A 1.399(3) . ?
C9A N8A 1.409(3) . ?
C9A C9A 1.410(5) 2_656 ?
C10A C11A 1.384(3) . ?
C10A H10A 0.9500 . ?
C11A C11A 1.395(5) 2_656 ?
C11A H11A 0.9500 . ?

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
N8A Fe1 N8A 73.03(10) 2_656 . ?
N8A Fe1 N1A 73.74(7) 2_656 2_656 ?
N8A Fe1 N1A 146.63(7) . 2_656 ?
N8A Fe1 N1A 146.63(7) 2_656 . ?
N8A Fe1 N1A 73.74(7) . . ?
N1A Fe1 N1A 139.59(10) 2_656 . ?
N8A Fe1 Cl1 104.52(5) 2_656 . ?
N8A Fe1 Cl1 100.01(5) . . ?
N1A Fe1 Cl1 85.34(5) 2_656 . ?
N1A Fe1 Cl1 84.19(5) . . ?
N8A Fe1 Cl1 100.01(5) 2_656 2_656 ?
N8A Fe1 Cl1 104.52(5) . 2_656 ?
N1A Fe1 Cl1 84.20(5) 2_656 2_656 ?
N1A Fe1 Cl1 85.34(5) . 2_656 ?
Cl1 Fe1 Cl1 149.37(3) . 2_656 ?
N1A C2A C3A 123.5(2) . . ?
N1A C2A H2A 118.3 . . ?
C3A C2A H2A 118.3 . . ?
C4A C3A C2A 118.5(2) . . ?
C4A C3A H3A 120.8 . . ?
C2A C3A H3A 120.8 . . ?
C5A C4A C3A 119.0(2) . . ?
C5A C4A H4A 120.5 . . ?
C3A C4A H4A 120.5 . . ?
C4A C5A C6A 118.9(2) . . ?
C4A C5A H5A 120.5 . . ?
C6A C5A H5A 120.5 . . ?
N1A C6A C5A 122.6(2) . . ?
N1A C6A C7A 115.1(2) . . ?
C5A C6A C7A 122.2(2) . . ?
N8A C7A C6A 117.8(2) . . ?
N8A C7A H7A 121.1 . . ?
C6A C7A H7A 121.1 . . ?
C10A C9A N8A 125.3(2) . . ?
C10A C9A C9A 120.01(14) . 2_656 ?
N8A C9A C9A 114.68(12) . 2_656 ?
C11A C10A C9A 119.3(2) . . ?
C11A C10A H10A 120.4 . . ?
C9A C10A H10A 120.4 . . ?
C10A C11A C11A 120.70(14) . 2_656 ?
C10A C11A H11A 119.6 . . ?
C11A C11A H11A 119.6 2_656 . ?
C2A N1A C6A 117.4(2) . . ?
C2A N1A Fe1 127.41(15) . . ?
C6A N1A Fe1 115.10(15) . . ?
C7A N8A C9A 123.2(2) . . ?
C7A N8A Fe1 117.97(16) . . ?
C9A N8A Fe1 118.79(14) . . ?

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
N1A C2A C3A C4A -0.4(3) . . . . ?
C2A C3A C4A C5A -0.8(3) . . . . ?
C3A C4A C5A C6A 1.0(3) . . . . ?
C4A C5A C6A N1A -0.1(3) . . . . ?
C4A C5A C6A C7A 179.8(2) . . . . ?
N1A C6A C7A N8A -0.7(3) . . . . ?
C5A C6A C7A N8A 179.4(2) . . . . ?
N8A C9A C10A C11A 178.8(2) . . . . ?
C9A C9A C10A C11A 0.4(4) 2_656 . . . ?
C9A C10A C11A C11A 0.8(4) . . . 2_656 ?
C3A C2A N1A C6A 1.3(3) . . . . ?
C3A C2A N1A Fe1 -176.43(16) . . . . ?
C5A C6A N1A C2A -1.0(3) . . . . ?
C7A C6A N1A C2A 179.1(2) . . . . ?
C5A C6A N1A Fe1 176.98(17) . . . . ?
C7A C6A N1A Fe1 -2.9(2) . . . . ?
C6A C7A N8A C9A -177.5(2) . . . . ?
C6A C7A N8A Fe1 4.1(3) . . . . ?
C10A C9A N8A C7A 1.7(4) . . . . ?
C9A C9A N8A C7A -179.8(2) 2_656 . . . ?
C10A C9A N8A Fe1 180.00(17) . . . . ?
C9A C9A N8A Fe1 -1.5(3) 2_656 . . . ?

_refine_diff_density_max         0.426
_refine_diff_density_min         -0.312
_refine_diff_density_rms         0.070

_shelxl_version_number           2013-4

_database_code_depnum_ccdc_archive 'CCDC 1006931'
