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

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#
#                 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
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#  data retrieval see:
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#  from this site to visualise CIF-encoded structures and 
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data_1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C12 H13 Cl3 Fe N3'
_chemical_formula_sum            'C12 H13 Cl3 Fe N3'
_chemical_formula_weight         361.45

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pna2(1)
_symmetry_space_group_name_Hall  'P 2c -2n'

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

_cell_length_a                   15.6262(18)
_cell_length_b                   8.4836(10)
_cell_length_c                   22.772(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3018.8(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9343
_cell_measurement_theta_min      2.5605
_cell_measurement_theta_max      27.474

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1464
_exptl_absorpt_coefficient_mu    1.518
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7613
_exptl_absorpt_correction_T_max  0.8388
_exptl_absorpt_process_details   'SADABS, v2.10 (Sheldrick, G.M., 2003)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17373
_diffrn_reflns_av_R_equivalents  0.0179
_diffrn_reflns_av_unetI/netI     0.0203
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.56
_diffrn_reflns_theta_max         26.00
_reflns_number_total             5879
_reflns_number_gt                5518
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
; 
 Refinement of 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)+(0.0316P)²+0.2490P] 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(1)
_refine_ls_number_reflns         5879
_refine_ls_number_parameters     343
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0234
_refine_ls_R_factor_gt           0.0212
_refine_ls_wR_factor_ref         0.0563
_refine_ls_wR_factor_gt          0.0553
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_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 0.176720(19) 0.45225(3) 0.866265(13) 0.03354(8) Uani 1 1 d . . .
Fe2 Fe 1.051993(19) 0.54669(4) 0.636391(12) 0.03289(8) Uani 1 1 d . . .
Cl2 Cl 0.03883(4) 0.53987(8) 0.85716(3) 0.05603(17) Uani 1 1 d . . .
Cl6 Cl 1.05328(4) 0.74453(7) 0.70680(3) 0.04599(15) Uani 1 1 d . . .
Cl3 Cl 0.17461(4) 0.25684(8) 0.79515(3) 0.04650(15) Uani 1 1 d . . .
Cl1 Cl 0.15987(4) 0.29408(8) 0.94630(2) 0.04317(14) Uani 1 1 d . . .
Cl5 Cl 1.06964(4) 0.69972(7) 0.55490(2) 0.04069(13) Uani 1 1 d . . .
Cl4 Cl 1.19053(4) 0.46410(8) 0.64791(3) 0.05129(16) Uani 1 1 d . . .
N6 N 0.91238(11) 0.5660(2) 0.63702(8) 0.0347(4) Uani 1 1 d . . .
N2 N 0.31685(11) 0.43157(19) 0.86534(9) 0.0351(4) Uani 1 1 d . . .
N3 N 0.21372(13) 0.6571(2) 0.91873(8) 0.0427(5) Uani 1 1 d . . .
C20 C 0.87036(16) 0.4837(3) 0.67891(10) 0.0411(5) Uani 1 1 d . . .
N1 N 0.21698(14) 0.6272(2) 0.79986(9) 0.0443(5) Uani 1 1 d . . .
H1C H 0.1818 0.6181 0.7716 0.053 Uiso 1 1 d R . .
N4 N 1.01252(14) 0.3719(2) 0.70297(8) 0.0422(4) Uani 1 1 d . . .
H4A H 1.0481 0.3829 0.7309 0.051 Uiso 1 1 d R . .
C2 C 0.35860(15) 0.5140(3) 0.82406(10) 0.0390(5) Uani 1 1 d . . .
C4 C 0.49323(16) 0.4307(3) 0.86190(14) 0.0555(6) Uani 1 1 d . . .
H4 H 0.5527 0.4316 0.8608 0.067 Uiso 1 1 calc R . .
C24 C 0.86580(15) 0.6469(3) 0.59770(10) 0.0403(5) Uani 1 1 d . . .
H24 H 0.8943 0.7035 0.5687 0.048 Uiso 1 1 calc R . .
C6 C 0.36289(15) 0.3485(3) 0.90442(10) 0.0413(5) Uani 1 1 d . . .
H6 H 0.3342 0.2922 0.9334 0.050 Uiso 1 1 calc R . .
C18 C 1.00417(17) 0.3369(3) 0.52531(11) 0.0460(6) Uani 1 1 d . . .
H18 H 1.0128 0.4288 0.5039 0.055 Uiso 1 1 calc R . .
C14 C 1.00472(19) 0.2059(3) 0.61430(11) 0.0467(6) Uani 1 1 d . . .
C23 C 0.77825(17) 0.6496(3) 0.59848(12) 0.0505(6) Uani 1 1 d . . .
H23 H 0.7481 0.7088 0.5710 0.061 Uiso 1 1 calc R . .
C8 C 0.22828(18) 0.7908(3) 0.88867(13) 0.0509(6) Uani 1 1 d . . .
C1 C 0.30365(17) 0.5940(4) 0.77845(11) 0.0534(7) Uani 1 1 d . . .
H1A H 0.3306 0.6921 0.7668 0.064 Uiso 1 1 calc R . .
H1B H 0.3000 0.5271 0.7440 0.064 Uiso 1 1 calc R . .
C21 C 0.78212(18) 0.4787(3) 0.68094(13) 0.0567(7) Uani 1 1 d . . .
H21 H 0.7544 0.4187 0.7093 0.068 Uiso 1 1 calc R . .
N5 N 1.01825(13) 0.3382(2) 0.58380(8) 0.0390(4) Uani 1 1 d . . .
C5 C 0.45096(16) 0.3435(3) 0.90319(12) 0.0507(6) Uani 1 1 d . . .
H5 H 0.4811 0.2820 0.9299 0.061 Uiso 1 1 calc R . .
C16 C 0.9625(3) 0.0687(3) 0.52831(15) 0.0723(10) Uani 1 1 d . . .
H16 H 0.9440 -0.0226 0.5096 0.087 Uiso 1 1 calc R . .
C19 C 0.92529(17) 0.4056(3) 0.72446(11) 0.0526(6) Uani 1 1 d . . .
H19A H 0.9289 0.4734 0.7587 0.063 Uiso 1 1 calc R . .
H19B H 0.8985 0.3076 0.7365 0.063 Uiso 1 1 calc R . .
C12 C 0.23077(18) 0.6556(3) 0.97636(11) 0.0534(7) Uani 1 1 d . . .
H12 H 0.2211 0.5633 0.9974 0.064 Uiso 1 1 calc R . .
C15 C 0.9753(2) 0.0694(3) 0.58812(15) 0.0667(9) Uani 1 1 d . . .
H15 H 0.9643 -0.0202 0.6104 0.080 Uiso 1 1 calc R . .
C13 C 1.0251(2) 0.2124(3) 0.67899(12) 0.0596(7) Uani 1 1 d . . .
H13A H 0.9886 0.1388 0.6999 0.071 Uiso 1 1 calc R . .
H13B H 1.0841 0.1804 0.6851 0.071 Uiso 1 1 calc R . .
C17 C 0.9773(2) 0.2026(3) 0.49663(12) 0.0572(7) Uani 1 1 d . . .
H17 H 0.9693 0.2033 0.4562 0.069 Uiso 1 1 calc R . .
C7 C 0.2052(2) 0.7871(3) 0.82445(14) 0.0613(8) Uani 1 1 d . . .
H7A H 0.1461 0.8193 0.8196 0.074 Uiso 1 1 calc R . .
H7B H 0.2410 0.8611 0.8032 0.074 Uiso 1 1 calc R . .
C3 C 0.44638(16) 0.5176(3) 0.82167(12) 0.0520(6) Uani 1 1 d . . .
H3 H 0.4741 0.5778 0.7933 0.062 Uiso 1 1 calc R . .
C22 C 0.73548(17) 0.5636(4) 0.64042(14) 0.0620(7) Uani 1 1 d . . .
H22 H 0.6760 0.5626 0.6414 0.074 Uiso 1 1 calc R . .
C11 C 0.2618(2) 0.7847(4) 1.00560(16) 0.0707(9) Uani 1 1 d . . .
H11 H 0.2740 0.7793 1.0455 0.085 Uiso 1 1 calc R . .
C10 C 0.2745(3) 0.9199(4) 0.97553(18) 0.0833(11) Uani 1 1 d . . .
H10 H 0.2941 1.0096 0.9948 0.100 Uiso 1 1 calc R . .
C9 C 0.2582(3) 0.9241(3) 0.91589(17) 0.0754(10) Uani 1 1 d . . .
H9 H 0.2674 1.0160 0.8945 0.090 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 N3 2.1871(19) . ?
Fe1 N2 2.1968(18) . ?
Fe1 N1 2.210(2) . ?
Fe1 Cl1 2.2785(7) . ?
Fe1 Cl2 2.2888(7) . ?
Fe1 Cl3 2.3178(7) . ?
Fe2 N6 2.1877(18) . ?
Fe2 N5 2.2003(19) . ?
Fe2 N4 2.2085(19) . ?
Fe2 Cl5 2.2814(7) . ?
Fe2 Cl4 2.2904(7) . ?
Fe2 Cl6 2.3213(7) . ?
N6 C24 1.343(3) . ?
N6 C20 1.352(3) . ?
N2 C2 1.341(3) . ?
N2 C6 1.344(3) . ?
N3 C12 1.339(3) . ?
N3 C8 1.344(3) . ?
C20 C21 1.380(4) . ?
C20 C19 1.501(3) . ?
N1 C1 1.467(3) . ?
N1 C7 1.479(4) . ?
N1 H1C 0.8499 . ?
N4 C13 1.473(3) . ?
N4 C19 1.476(3) . ?
N4 H4A 0.8500 . ?
C2 C3 1.373(3) . ?
C2 C1 1.509(3) . ?
C4 C5 1.366(4) . ?
C4 C3 1.385(4) . ?
C4 H4 0.9300 . ?
C24 C23 1.368(3) . ?
C24 H24 0.9300 . ?
C6 C5 1.377(3) . ?
C6 H6 0.9300 . ?
C18 N5 1.350(3) . ?
C18 C17 1.379(4) . ?
C18 H18 0.9300 . ?
C14 N5 1.337(3) . ?
C14 C15 1.381(4) . ?
C14 C13 1.508(4) . ?
C23 C22 1.375(4) . ?
C23 H23 0.9300 . ?
C8 C9 1.372(4) . ?
C8 C7 1.506(4) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C21 C22 1.379(4) . ?
C21 H21 0.9300 . ?
C5 H5 0.9300 . ?
C16 C17 1.366(4) . ?
C16 C15 1.377(4) . ?
C16 H16 0.9300 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C12 C11 1.371(4) . ?
C12 H12 0.9300 . ?
C15 H15 0.9300 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C17 H17 0.9300 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C3 H3 0.9300 . ?
C22 H22 0.9300 . ?
C11 C10 1.351(5) . ?
C11 H11 0.9300 . ?
C10 C9 1.382(5) . ?
C10 H10 0.9300 . ?
C9 H9 0.9300 . ?

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
N3 Fe1 N2 78.77(7) . . ?
N3 Fe1 N1 76.39(8) . . ?
N2 Fe1 N1 76.31(7) . . ?
N3 Fe1 Cl1 93.53(6) . . ?
N2 Fe1 Cl1 94.35(5) . . ?
N1 Fe1 Cl1 167.32(6) . . ?
N3 Fe1 Cl2 92.30(6) . . ?
N2 Fe1 Cl2 164.46(5) . . ?
N1 Fe1 Cl2 89.30(6) . . ?
Cl1 Fe1 Cl2 98.91(3) . . ?
N3 Fe1 Cl3 162.54(6) . . ?
N2 Fe1 Cl3 87.16(5) . . ?
N1 Fe1 Cl3 90.36(6) . . ?
Cl1 Fe1 Cl3 97.82(3) . . ?
Cl2 Fe1 Cl3 98.95(3) . . ?
N6 Fe2 N5 79.90(7) . . ?
N6 Fe2 N4 76.53(7) . . ?
N5 Fe2 N4 76.53(7) . . ?
N6 Fe2 Cl5 94.78(5) . . ?
N5 Fe2 Cl5 92.51(6) . . ?
N4 Fe2 Cl5 166.95(5) . . ?
N6 Fe2 Cl4 164.71(5) . . ?
N5 Fe2 Cl4 92.46(6) . . ?
N4 Fe2 Cl4 88.85(6) . . ?
Cl5 Fe2 Cl4 98.80(3) . . ?
N6 Fe2 Cl6 87.14(5) . . ?
N5 Fe2 Cl6 163.60(6) . . ?
N4 Fe2 Cl6 90.78(5) . . ?
Cl5 Fe2 Cl6 98.59(3) . . ?
Cl4 Fe2 Cl6 97.69(2) . . ?
C24 N6 C20 118.1(2) . . ?
C24 N6 Fe2 125.06(15) . . ?
C20 N6 Fe2 116.77(15) . . ?
C2 N2 C6 118.5(2) . . ?
C2 N2 Fe1 116.74(15) . . ?
C6 N2 Fe1 124.69(15) . . ?
C12 N3 C8 118.3(2) . . ?
C12 N3 Fe1 125.48(18) . . ?
C8 N3 Fe1 115.91(16) . . ?
N6 C20 C21 121.6(2) . . ?
N6 C20 C19 116.0(2) . . ?
C21 C20 C19 122.3(2) . . ?
C1 N1 C7 114.6(2) . . ?
C1 N1 Fe1 111.17(14) . . ?
C7 N1 Fe1 108.76(17) . . ?
C1 N1 H1C 109.2 . . ?
C7 N1 H1C 106.8 . . ?
Fe1 N1 H1C 105.8 . . ?
C13 N4 C19 115.1(2) . . ?
C13 N4 Fe2 108.97(16) . . ?
C19 N4 Fe2 110.84(14) . . ?
C13 N4 H4A 106.9 . . ?
C19 N4 H4A 109.6 . . ?
Fe2 N4 H4A 104.9 . . ?
N2 C2 C3 121.7(2) . . ?
N2 C2 C1 116.1(2) . . ?
C3 C2 C1 122.1(2) . . ?
C5 C4 C3 119.2(2) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
N6 C24 C23 122.8(2) . . ?
N6 C24 H24 118.6 . . ?
C23 C24 H24 118.6 . . ?
N2 C6 C5 122.5(2) . . ?
N2 C6 H6 118.7 . . ?
C5 C6 H6 118.7 . . ?
N5 C18 C17 121.6(3) . . ?
N5 C18 H18 119.2 . . ?
C17 C18 H18 119.2 . . ?
N5 C14 C15 122.2(2) . . ?
N5 C14 C13 116.3(2) . . ?
C15 C14 C13 121.5(2) . . ?
C24 C23 C22 119.1(2) . . ?
C24 C23 H23 120.5 . . ?
C22 C23 H23 120.5 . . ?
N3 C8 C9 121.5(3) . . ?
N3 C8 C7 115.9(2) . . ?
C9 C8 C7 122.5(3) . . ?
N1 C1 C2 112.52(19) . . ?
N1 C1 H1A 109.1 . . ?
C2 C1 H1A 109.1 . . ?
N1 C1 H1B 109.1 . . ?
C2 C1 H1B 109.1 . . ?
H1A C1 H1B 107.8 . . ?
C22 C21 C20 119.3(2) . . ?
C22 C21 H21 120.3 . . ?
C20 C21 H21 120.3 . . ?
C14 N5 C18 118.7(2) . . ?
C14 N5 Fe2 115.48(15) . . ?
C18 N5 Fe2 125.63(17) . . ?
C4 C5 C6 118.7(2) . . ?
C4 C5 H5 120.6 . . ?
C6 C5 H5 120.6 . . ?
C17 C16 C15 119.6(3) . . ?
C17 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
N4 C19 C20 112.61(19) . . ?
N4 C19 H19A 109.1 . . ?
C20 C19 H19A 109.1 . . ?
N4 C19 H19B 109.1 . . ?
C20 C19 H19B 109.1 . . ?
H19A C19 H19B 107.8 . . ?
N3 C12 C11 122.6(3) . . ?
N3 C12 H12 118.7 . . ?
C11 C12 H12 118.7 . . ?
C16 C15 C14 118.6(3) . . ?
C16 C15 H15 120.7 . . ?
C14 C15 H15 120.7 . . ?
N4 C13 C14 111.6(2) . . ?
N4 C13 H13A 109.3 . . ?
C14 C13 H13A 109.3 . . ?
N4 C13 H13B 109.3 . . ?
C14 C13 H13B 109.3 . . ?
H13A C13 H13B 108.0 . . ?
C16 C17 C18 119.3(3) . . ?
C16 C17 H17 120.4 . . ?
C18 C17 H17 120.4 . . ?
N1 C7 C8 110.9(2) . . ?
N1 C7 H7A 109.5 . . ?
C8 C7 H7A 109.5 . . ?
N1 C7 H7B 109.5 . . ?
C8 C7 H7B 109.5 . . ?
H7A C7 H7B 108.0 . . ?
C2 C3 C4 119.3(2) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C23 C22 C21 119.0(2) . . ?
C23 C22 H22 120.5 . . ?
C21 C22 H22 120.5 . . ?
C10 C11 C12 119.0(3) . . ?
C10 C11 H11 120.5 . . ?
C12 C11 H11 120.5 . . ?
C11 C10 C9 119.5(3) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
C8 C9 C10 119.0(3) . . ?
C8 C9 H9 120.5 . . ?
C10 C9 H9 120.5 . . ?

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
N5 Fe2 N6 C24 -91.34(18) . . . . ?
N4 Fe2 N6 C24 -169.77(19) . . . . ?
Cl5 Fe2 N6 C24 0.36(18) . . . . ?
Cl4 Fe2 N6 C24 -152.26(16) . . . . ?
Cl6 Fe2 N6 C24 98.75(17) . . . . ?
N5 Fe2 N6 C20 85.56(16) . . . . ?
N4 Fe2 N6 C20 7.13(15) . . . . ?
Cl5 Fe2 N6 C20 177.26(15) . . . . ?
Cl4 Fe2 N6 C20 24.6(3) . . . . ?
Cl6 Fe2 N6 C20 -84.35(15) . . . . ?
N3 Fe1 N2 C2 -85.26(16) . . . . ?
N1 Fe1 N2 C2 -6.71(16) . . . . ?
Cl1 Fe1 N2 C2 -178.00(15) . . . . ?
Cl2 Fe1 N2 C2 -29.4(3) . . . . ?
Cl3 Fe1 N2 C2 84.36(16) . . . . ?
N3 Fe1 N2 C6 91.73(18) . . . . ?
N1 Fe1 N2 C6 170.28(19) . . . . ?
Cl1 Fe1 N2 C6 -1.01(18) . . . . ?
Cl2 Fe1 N2 C6 147.58(18) . . . . ?
Cl3 Fe1 N2 C6 -98.65(18) . . . . ?
N2 Fe1 N3 C12 -84.5(2) . . . . ?
N1 Fe1 N3 C12 -163.0(2) . . . . ?
Cl1 Fe1 N3 C12 9.2(2) . . . . ?
Cl2 Fe1 N3 C12 108.3(2) . . . . ?
Cl3 Fe1 N3 C12 -121.4(2) . . . . ?
N2 Fe1 N3 C8 88.63(19) . . . . ?
N1 Fe1 N3 C8 10.17(18) . . . . ?
Cl1 Fe1 N3 C8 -177.63(18) . . . . ?
Cl2 Fe1 N3 C8 -78.55(19) . . . . ?
Cl3 Fe1 N3 C8 51.8(3) . . . . ?
C24 N6 C20 C21 1.6(3) . . . . ?
Fe2 N6 C20 C21 -175.53(19) . . . . ?
C24 N6 C20 C19 -175.5(2) . . . . ?
Fe2 N6 C20 C19 7.4(3) . . . . ?
N3 Fe1 N1 C1 101.15(18) . . . . ?
N2 Fe1 N1 C1 19.63(16) . . . . ?
Cl1 Fe1 N1 C1 63.0(3) . . . . ?
Cl2 Fe1 N1 C1 -166.31(16) . . . . ?
Cl3 Fe1 N1 C1 -67.36(16) . . . . ?
N3 Fe1 N1 C7 -25.97(16) . . . . ?
N2 Fe1 N1 C7 -107.49(17) . . . . ?
Cl1 Fe1 N1 C7 -64.1(3) . . . . ?
Cl2 Fe1 N1 C7 66.57(17) . . . . ?
Cl3 Fe1 N1 C7 165.52(16) . . . . ?
N6 Fe2 N4 C13 107.74(18) . . . . ?
N5 Fe2 N4 C13 25.10(17) . . . . ?
Cl5 Fe2 N4 C13 58.6(3) . . . . ?
Cl4 Fe2 N4 C13 -67.71(17) . . . . ?
Cl6 Fe2 N4 C13 -165.39(17) . . . . ?
N6 Fe2 N4 C19 -19.91(16) . . . . ?
N5 Fe2 N4 C19 -102.55(17) . . . . ?
Cl5 Fe2 N4 C19 -69.1(3) . . . . ?
Cl4 Fe2 N4 C19 164.64(16) . . . . ?
Cl6 Fe2 N4 C19 66.96(16) . . . . ?
C6 N2 C2 C3 -1.3(3) . . . . ?
Fe1 N2 C2 C3 175.9(2) . . . . ?
C6 N2 C2 C1 175.1(2) . . . . ?
Fe1 N2 C2 C1 -7.7(3) . . . . ?
C20 N6 C24 C23 0.2(3) . . . . ?
Fe2 N6 C24 C23 177.02(18) . . . . ?
C2 N2 C6 C5 -0.8(3) . . . . ?
Fe1 N2 C6 C5 -177.71(19) . . . . ?
N6 C24 C23 C22 -1.4(4) . . . . ?
C12 N3 C8 C9 -1.3(4) . . . . ?
Fe1 N3 C8 C9 -174.9(3) . . . . ?
C12 N3 C8 C7 -178.1(3) . . . . ?
Fe1 N3 C8 C7 8.3(3) . . . . ?
C7 N1 C1 C2 94.3(3) . . . . ?
Fe1 N1 C1 C2 -29.6(3) . . . . ?
N2 C2 C1 N1 25.2(3) . . . . ?
C3 C2 C1 N1 -158.4(2) . . . . ?
N6 C20 C21 C22 -2.1(4) . . . . ?
C19 C20 C21 C22 174.8(3) . . . . ?
C15 C14 N5 C18 -1.3(4) . . . . ?
C13 C14 N5 C18 177.5(3) . . . . ?
C15 C14 N5 Fe2 173.8(2) . . . . ?
C13 C14 N5 Fe2 -7.5(3) . . . . ?
C17 C18 N5 C14 -0.7(4) . . . . ?
C17 C18 N5 Fe2 -175.3(2) . . . . ?
N6 Fe2 N5 C14 -88.52(19) . . . . ?
N4 Fe2 N5 C14 -10.09(18) . . . . ?
Cl5 Fe2 N5 C14 177.07(18) . . . . ?
Cl4 Fe2 N5 C14 78.14(19) . . . . ?
Cl6 Fe2 N5 C14 -50.2(3) . . . . ?
N6 Fe2 N5 C18 86.2(2) . . . . ?
N4 Fe2 N5 C18 164.6(2) . . . . ?
Cl5 Fe2 N5 C18 -8.2(2) . . . . ?
Cl4 Fe2 N5 C18 -107.2(2) . . . . ?
Cl6 Fe2 N5 C18 124.5(2) . . . . ?
C3 C4 C5 C6 -1.8(4) . . . . ?
N2 C6 C5 C4 2.3(4) . . . . ?
C13 N4 C19 C20 -94.3(3) . . . . ?
Fe2 N4 C19 C20 29.9(3) . . . . ?
N6 C20 C19 N4 -25.2(3) . . . . ?
C21 C20 C19 N4 157.7(2) . . . . ?
C8 N3 C12 C11 0.4(4) . . . . ?
Fe1 N3 C12 C11 173.3(2) . . . . ?
C17 C16 C15 C14 -1.4(6) . . . . ?
N5 C14 C15 C16 2.4(5) . . . . ?
C13 C14 C15 C16 -176.3(3) . . . . ?
C19 N4 C13 C14 88.6(3) . . . . ?
Fe2 N4 C13 C14 -36.6(3) . . . . ?
N5 C14 C13 N4 30.2(4) . . . . ?
C15 C14 C13 N4 -151.1(3) . . . . ?
C15 C16 C17 C18 -0.5(5) . . . . ?
N5 C18 C17 C16 1.6(5) . . . . ?
C1 N1 C7 C8 -87.1(3) . . . . ?
Fe1 N1 C7 C8 38.0(3) . . . . ?
N3 C8 C7 N1 -31.6(4) . . . . ?
C9 C8 C7 N1 151.6(3) . . . . ?
N2 C2 C3 C4 1.8(4) . . . . ?
C1 C2 C3 C4 -174.4(3) . . . . ?
C5 C4 C3 C2 -0.2(4) . . . . ?
C24 C23 C22 C21 0.8(4) . . . . ?
C20 C21 C22 C23 0.8(4) . . . . ?
N3 C12 C11 C10 1.1(5) . . . . ?
C12 C11 C10 C9 -1.7(6) . . . . ?
N3 C8 C9 C10 0.6(5) . . . . ?
C7 C8 C9 C10 177.3(4) . . . . ?
C11 C10 C9 C8 0.9(6) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.202
_refine_diff_density_min         -0.202
_refine_diff_density_rms         0.036
_database_code_depnum_ccdc_archive 'CCDC 997390'
#######################################################################
#
#                 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_t

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C15 H15 Cl3 Fe N3'
_chemical_formula_sum            ' C15 H15 Cl3 Fe N3'
_chemical_formula_weight         399.50

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c
_symmetry_space_group_name_Hall  '-P 2ybc'

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

_cell_length_a                   13.725(2)
_cell_length_b                   14.961(2)
_cell_length_c                   8.2443(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.129(2)
_cell_angle_gamma                90.00
_cell_volume                     1691.7(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9899
_cell_measurement_theta_min      2.723
_cell_measurement_theta_max      28.451

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.23
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.569
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             812
_exptl_absorpt_coefficient_mu    1.363
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.66
_exptl_absorpt_correction_T_max  0.731
_exptl_absorpt_process_details   'SADABS, v2.10 (Sheldrick, G.M., 2003)'


_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15797
_diffrn_reflns_av_R_equivalents  0.0166
_diffrn_reflns_av_unetI/netI     0.0140
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.72
_diffrn_reflns_theta_max         28.50
_reflns_number_total             4245
_reflns_number_gt                3834
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
; 
 Refinement of 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)+(0.0335P)²+0.5438P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4245
_refine_ls_number_parameters     203
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0271
_refine_ls_R_factor_gt           0.0233
_refine_ls_wR_factor_ref         0.0650
_refine_ls_wR_factor_gt          0.0624
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_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 0.271816(14) 1.004132(11) 0.09958(2) 0.02658(6) Uani 1 1 d . . .
N2 N 0.23090(8) 1.05967(7) 0.33271(13) 0.0296(2) Uani 1 1 d . . .
N1 N 0.20441(8) 0.88470(7) 0.23165(14) 0.0281(2) Uani 1 1 d . . .
N3 N 0.39252(8) 0.93516(7) 0.23093(15) 0.0310(2) Uani 1 1 d . . .
C7 C 0.27814(10) 0.81256(8) 0.22366(18) 0.0331(3) Uani 1 1 d . . .
H7A H 0.2792 0.7891 0.1140 0.040 Uiso 1 1 calc R . .
H7B H 0.2614 0.7641 0.2958 0.040 Uiso 1 1 calc R . .
C5 C 0.19043(13) 1.18569(10) 0.49473(19) 0.0441(4) Uani 1 1 d . . .
H5 H 0.1922 1.2472 0.5111 0.053 Uiso 1 1 calc R . .
C1 C 0.18906(12) 0.90725(10) 0.40461(18) 0.0381(3) Uani 1 1 d . . .
H1A H 0.2415 0.8814 0.4713 0.046 Uiso 1 1 calc R . .
H1B H 0.1284 0.8805 0.4371 0.046 Uiso 1 1 calc R . .
C11 C 0.55343(12) 0.92396(12) 0.3490(2) 0.0467(4) Uani 1 1 d . . .
H11 H 0.6134 0.9506 0.3731 0.056 Uiso 1 1 calc R . .
C12 C 0.48049(11) 0.97088(10) 0.26812(19) 0.0375(3) Uani 1 1 d . . .
H12 H 0.4924 1.0296 0.2379 0.045 Uiso 1 1 calc R . .
C2 C 0.18537(10) 1.00619(9) 0.43595(17) 0.0310(3) Uani 1 1 d . . .
C14 C 0.07051(10) 0.77260(10) 0.20563(19) 0.0380(3) Uani 1 1 d . . .
C8 C 0.37662(10) 0.84925(9) 0.27283(18) 0.0341(3) Uani 1 1 d . . .
C13 C 0.11228(10) 0.85655(10) 0.14621(19) 0.0375(3) Uani 1 1 d . . .
H13A H 0.0645 0.9037 0.1566 0.045 Uiso 1 1 calc R . .
H13B H 0.1243 0.8499 0.0316 0.045 Uiso 1 1 calc R . .
C4 C 0.14502(14) 1.13038(12) 0.6025(2) 0.0505(4) Uani 1 1 d . . .
H4 H 0.1166 1.1540 0.6937 0.061 Uiso 1 1 calc R . .
C6 C 0.23306(11) 1.14819(9) 0.36271(18) 0.0361(3) Uani 1 1 d . . .
H6 H 0.2647 1.1854 0.2912 0.043 Uiso 1 1 calc R . .
C3 C 0.14223(13) 1.03944(12) 0.57306(19) 0.0442(4) Uani 1 1 d . . .
H3 H 0.1119 1.0011 0.6442 0.053 Uiso 1 1 calc R . .
C9 C 0.44673(12) 0.79866(11) 0.3545(2) 0.0492(4) Uani 1 1 d . . .
H9 H 0.4340 0.7397 0.3828 0.059 Uiso 1 1 calc R . .
C10 C 0.53634(13) 0.83712(12) 0.3936(3) 0.0551(5) Uani 1 1 d . . .
H10 H 0.5845 0.8044 0.4495 0.066 Uiso 1 1 calc R . .
C15 C 0.03396(13) 0.70662(12) 0.2500(2) 0.0487(4) Uani 1 1 d . . .
Cl3 Cl 0.12255(3) 1.06008(2) 0.00779(4) 0.03763(9) Uani 1 1 d . . .
Cl2 Cl 0.29563(3) 0.91681(2) -0.12621(4) 0.03881(9) Uani 1 1 d . . .
Cl1 Cl 0.36700(3) 1.12177(2) 0.03790(5) 0.04467(10) Uani 1 1 d . . .
H15 H 0.0063(17) 0.6588(16) 0.286(3) 0.078(7) Uiso 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 N2 2.1864(12) . ?
Fe1 N3 2.2019(12) . ?
Fe1 Cl1 2.2609(4) . ?
Fe1 N1 2.3041(11) . ?
Fe1 Cl2 2.3073(5) . ?
Fe1 Cl3 2.3141(5) . ?
N2 C2 1.3397(18) . ?
N2 C6 1.3473(17) . ?
N1 C7 1.4826(17) . ?
N1 C13 1.4852(18) . ?
N1 C1 1.4879(18) . ?
N3 C12 1.3454(18) . ?
N3 C8 1.3508(17) . ?
C7 C8 1.5005(19) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C5 C6 1.374(2) . ?
C5 C4 1.379(2) . ?
C5 H5 0.9300 . ?
C1 C2 1.5037(19) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C11 C10 1.373(2) . ?
C11 C12 1.375(2) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C2 C3 1.388(2) . ?
C14 C15 1.172(2) . ?
C14 C13 1.472(2) . ?
C8 C9 1.380(2) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C4 C3 1.382(2) . ?
C4 H4 0.9300 . ?
C6 H6 0.9300 . ?
C3 H3 0.9300 . ?
C9 C10 1.385(2) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C15 H15 0.87(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Fe1 N3 87.64(4) . . ?
N2 Fe1 Cl1 94.09(3) . . ?
N3 Fe1 Cl1 92.57(3) . . ?
N2 Fe1 N1 76.03(4) . . ?
N3 Fe1 N1 73.27(4) . . ?
Cl1 Fe1 N1 162.83(3) . . ?
N2 Fe1 Cl2 166.68(3) . . ?
N3 Fe1 Cl2 90.28(3) . . ?
Cl1 Fe1 Cl2 99.144(17) . . ?
N1 Fe1 Cl2 90.78(3) . . ?
N2 Fe1 Cl3 84.08(3) . . ?
N3 Fe1 Cl3 166.18(3) . . ?
Cl1 Fe1 Cl3 99.021(18) . . ?
N1 Fe1 Cl3 93.95(3) . . ?
Cl2 Fe1 Cl3 95.232(16) . . ?
C2 N2 C6 118.56(12) . . ?
C2 N2 Fe1 118.20(9) . . ?
C6 N2 Fe1 122.03(10) . . ?
C7 N1 C13 110.06(11) . . ?
C7 N1 C1 109.19(11) . . ?
C13 N1 C1 111.75(12) . . ?
C7 N1 Fe1 104.88(8) . . ?
C13 N1 Fe1 110.21(8) . . ?
C1 N1 Fe1 110.53(8) . . ?
C12 N3 C8 118.15(12) . . ?
C12 N3 Fe1 125.34(10) . . ?
C8 N3 Fe1 116.48(9) . . ?
N1 C7 C8 109.34(10) . . ?
N1 C7 H7A 109.8 . . ?
C8 C7 H7A 109.8 . . ?
N1 C7 H7B 109.8 . . ?
C8 C7 H7B 109.8 . . ?
H7A C7 H7B 108.3 . . ?
C6 C5 C4 118.73(15) . . ?
C6 C5 H5 120.6 . . ?
C4 C5 H5 120.6 . . ?
N1 C1 C2 113.25(11) . . ?
N1 C1 H1A 108.9 . . ?
C2 C1 H1A 108.9 . . ?
N1 C1 H1B 108.9 . . ?
C2 C1 H1B 108.9 . . ?
H1A C1 H1B 107.7 . . ?
C10 C11 C12 118.98(15) . . ?
C10 C11 H11 120.5 . . ?
C12 C11 H11 120.5 . . ?
N3 C12 C11 122.61(14) . . ?
N3 C12 H12 118.7 . . ?
C11 C12 H12 118.7 . . ?
N2 C2 C3 121.77(13) . . ?
N2 C2 C1 117.34(12) . . ?
C3 C2 C1 120.73(13) . . ?
C15 C14 C13 177.46(17) . . ?
N3 C8 C9 122.03(13) . . ?
N3 C8 C7 115.56(12) . . ?
C9 C8 C7 122.41(13) . . ?
C14 C13 N1 114.79(12) . . ?
C14 C13 H13A 108.6 . . ?
N1 C13 H13A 108.6 . . ?
C14 C13 H13B 108.6 . . ?
N1 C13 H13B 108.6 . . ?
H13A C13 H13B 107.5 . . ?
C5 C4 C3 119.20(15) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
N2 C6 C5 122.65(14) . . ?
N2 C6 H6 118.7 . . ?
C5 C6 H6 118.7 . . ?
C4 C3 C2 119.07(15) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
C8 C9 C10 118.87(15) . . ?
C8 C9 H9 120.6 . . ?
C10 C9 H9 120.6 . . ?
C11 C10 C9 119.34(15) . . ?
C11 C10 H10 120.3 . . ?
C9 C10 H10 120.3 . . ?
C14 C15 H15 178.0(17) . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        28.50
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.280
_refine_diff_density_min         -0.224
_refine_diff_density_rms         0.046
_database_code_depnum_ccdc_archive 'CCDC 997391'
#######################################################################
#
#                 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_t

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22.50 H23 Cl4 Fe N6'
_chemical_formula_weight         575.12

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'Fdd2 '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'

_cell_length_a                   30.029(4)
_cell_length_b                   33.845(5)
_cell_length_c                   9.7572(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     9917(2)
_cell_formula_units_Z            16
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9946
_cell_measurement_theta_min      2.2705
_cell_measurement_theta_max      27.537

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4704
_exptl_absorpt_coefficient_mu    1.064
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7844
_exptl_absorpt_correction_T_max  0.8654
_exptl_absorpt_process_details   'SADABS, v2.10 (Sheldrick, G.M., 2003)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            19600
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_unetI/netI     0.0300
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         1.81
_diffrn_reflns_theta_max         26.00
_reflns_number_total             4132
_reflns_number_gt                4047
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
; 
 Refinement of 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. Due to the dioerder of DCM
molecule, simu, delu, sadi, eadp exyz were used in the refinement. 
;

_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)+(0.0406P)²+19.8748P] 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   0.013(15)
_refine_ls_number_reflns         4132
_refine_ls_number_parameters     313
_refine_ls_number_restraints     28
_refine_ls_R_factor_all          0.0285
_refine_ls_R_factor_gt           0.0275
_refine_ls_wR_factor_ref         0.0776
_refine_ls_wR_factor_gt          0.0713
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_restrained_S_all      1.138
_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 0.578973(12) 0.212116(11) 0.14998(4) 0.02078(10) Uani 1 1 d . . .
Cl1 Cl 0.64474(2) 0.23612(2) 0.06388(10) 0.03435(18) Uani 1 1 d . . .
Cl2 Cl 0.54554(2) 0.272474(18) 0.18321(8) 0.02566(16) Uani 1 1 d . . .
Cl3 Cl 0.54799(3) 0.19716(2) -0.05769(8) 0.03412(18) Uani 1 1 d . . .
N1 N 0.60479(7) 0.15256(6) 0.1687(3) 0.0244(5) Uani 1 1 d . . .
N2 N 0.60063(7) 0.21425(6) 0.3643(3) 0.0221(5) Uani 1 1 d . . .
N3 N 0.52391(7) 0.18204(6) 0.2679(3) 0.0216(5) Uani 1 1 d . . .
C14 C 0.44104(9) 0.16886(8) 0.2724(3) 0.0260(6) Uani 1 1 d . . .
C15 C 0.41348(9) 0.18465(9) 0.3702(4) 0.0279(6) Uani 1 1 d . . .
H15 H 0.4151 0.2097 0.4092 0.033 Uiso 1 1 calc R . .
N6 N 0.38354(7) 0.15590(7) 0.3974(3) 0.0265(5) Uani 1 1 d . . .
C1 C 0.64419(10) 0.14075(9) 0.1231(4) 0.0336(7) Uani 1 1 d . . .
H1 H 0.6622 0.1589 0.0775 0.040 Uiso 1 1 calc R . .
C2 C 0.65971(11) 0.10254(10) 0.1404(5) 0.0425(8) Uani 1 1 d . . .
H2 H 0.6878 0.0952 0.1092 0.051 Uiso 1 1 calc R . .
C3 C 0.63265(11) 0.07577(10) 0.2049(5) 0.0461(10) Uani 1 1 d . . .
H3 H 0.6418 0.0497 0.2151 0.055 Uiso 1 1 calc R . .
C4 C 0.59249(11) 0.08754(9) 0.2536(4) 0.0390(8) Uani 1 1 d . . .
H4 H 0.5743 0.0698 0.3001 0.047 Uiso 1 1 calc R . .
C5 C 0.57869(9) 0.12649(8) 0.2336(3) 0.0257(6) Uani 1 1 d . . .
C6 C 0.53484(10) 0.13958(9) 0.2896(5) 0.0409(9) Uani 1 1 d . . .
H6A H 0.5116 0.1237 0.2478 0.049 Uiso 1 1 calc R . .
H6B H 0.5344 0.1343 0.3873 0.049 Uiso 1 1 calc R . .
C7 C 0.52211(8) 0.20274(8) 0.4025(3) 0.0247(6) Uani 1 1 d . . .
H7A H 0.5065 0.2276 0.3917 0.030 Uiso 1 1 calc R . .
H7B H 0.5056 0.1867 0.4673 0.030 Uiso 1 1 calc R . .
C8 C 0.56748(9) 0.21048(8) 0.4579(3) 0.0233(6) Uani 1 1 d . . .
C9 C 0.57571(10) 0.21458(9) 0.5968(4) 0.0282(7) Uani 1 1 d . . .
H9 H 0.5527 0.2119 0.6599 0.034 Uiso 1 1 calc R . .
C10 C 0.61856(10) 0.22269(8) 0.6408(4) 0.0302(6) Uani 1 1 d . . .
H10 H 0.6246 0.2259 0.7336 0.036 Uiso 1 1 calc R . .
C11 C 0.65199(10) 0.22595(9) 0.5452(4) 0.0319(7) Uani 1 1 d . . .
H11 H 0.6811 0.2310 0.5722 0.038 Uiso 1 1 calc R . .
C12 C 0.64146(9) 0.22152(8) 0.4085(4) 0.0279(6) Uani 1 1 d . . .
H12 H 0.6642 0.2238 0.3443 0.034 Uiso 1 1 calc R . .
C13 C 0.47915(9) 0.18648(9) 0.1978(4) 0.0288(6) Uani 1 1 d . . .
H13A H 0.4733 0.2144 0.1846 0.035 Uiso 1 1 calc R . .
H13B H 0.4809 0.1744 0.1079 0.035 Uiso 1 1 calc R . .
N4 N 0.42671(8) 0.13153(8) 0.2443(4) 0.0363(7) Uani 1 1 d . . .
N5 N 0.39146(8) 0.12384(7) 0.3201(4) 0.0363(7) Uani 1 1 d . . .
C16 C 0.34677(10) 0.15610(10) 0.4943(4) 0.0341(7) Uani 1 1 d . . .
H16A H 0.3506 0.1779 0.5576 0.041 Uiso 1 1 calc R . .
H16B H 0.3474 0.1318 0.5470 0.041 Uiso 1 1 calc R . .
C17 C 0.30179(8) 0.15993(8) 0.4241(3) 0.0262(6) Uani 1 1 d . . .
C18 C 0.27072(10) 0.13047(8) 0.4354(4) 0.0292(6) Uani 1 1 d . . .
H18 H 0.2771 0.1081 0.4870 0.035 Uiso 1 1 calc R . .
C19 C 0.22908(9) 0.13387(9) 0.3691(4) 0.0319(7) Uani 1 1 d . . .
H19 H 0.2082 0.1137 0.3766 0.038 Uiso 1 1 calc R . .
C20 C 0.21949(10) 0.16660(10) 0.2944(5) 0.0424(9) Uani 1 1 d . . .
H20 H 0.1918 0.1693 0.2528 0.051 Uiso 1 1 calc R . .
C21 C 0.25118(14) 0.19566(11) 0.2811(7) 0.0677(16) Uani 1 1 d . . .
H21 H 0.2453 0.2176 0.2265 0.081 Uiso 1 1 calc R . .
C22 C 0.29171(12) 0.19278(10) 0.3480(5) 0.0508(12) Uani 1 1 d . . .
H22 H 0.3122 0.2133 0.3412 0.061 Uiso 1 1 calc R . .
C23' C 0.5000 0.0000 0.9401(14) 0.160(3) Uani 0.552(14) 2 d SPDU . 1
H23A H 0.5250 -0.0075 0.8829 0.192 Uiso 0.276(7) 1 calc PR . 1
H23B H 0.4750 0.0075 0.8829 0.192 Uiso 0.276(7) 1 calc PR . 1
Cl' Cl 0.51314(15) 0.0348(2) 1.0490(8) 0.167(3) Uani 0.552(14) 1 d PDU . 1
C23 C 0.5000 0.0000 0.9401(14) 0.160(3) Uani 0.448(14) 2 d SPDU . 2
H23C H 0.5257 -0.0013 0.8801 0.192 Uiso 0.224(7) 1 calc PR . 2
H23D H 0.4743 0.0013 0.8801 0.192 Uiso 0.224(7) 1 calc PR . 2
Cl Cl 0.5032(3) 0.0502(4) 1.0220(8) 0.180(4) Uani 0.448(14) 1 d PDU . 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 2.167(2) . ?
Fe1 N2 2.191(3) . ?
Fe1 N3 2.257(2) . ?
Fe1 Cl3 2.2864(9) . ?
Fe1 Cl1 2.2948(8) . ?
Fe1 Cl2 2.2992(8) . ?
N1 C1 1.326(4) . ?
N1 C5 1.339(4) . ?
N2 C12 1.323(4) . ?
N2 C8 1.357(4) . ?
N3 C6 1.489(4) . ?
N3 C7 1.490(4) . ?
N3 C13 1.516(4) . ?
C14 N4 1.363(4) . ?
C14 C15 1.372(5) . ?
C14 C13 1.481(4) . ?
C15 N6 1.351(4) . ?
C15 H15 0.9300 . ?
N6 N5 1.343(4) . ?
N6 C16 1.453(4) . ?
C1 C2 1.385(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.370(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.356(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.396(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.493(4) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.489(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.385(5) . ?
C9 C10 1.384(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.375(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.378(5) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
N4 N5 1.317(4) . ?
C16 C17 1.520(4) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.370(4) . ?
C17 C22 1.371(5) . ?
C18 C19 1.412(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.357(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.375(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.384(5) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23' Cl' 1.633(10) . ?
C23' Cl' 1.633(10) 2_655 ?
C23' H23A 0.9700 . ?
C23' H23B 0.9700 . ?

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
N1 Fe1 N2 81.02(9) . . ?
N1 Fe1 N3 78.44(8) . . ?
N2 Fe1 N3 75.27(9) . . ?
N1 Fe1 Cl3 90.83(7) . . ?
N2 Fe1 Cl3 166.87(6) . . ?
N3 Fe1 Cl3 93.09(7) . . ?
N1 Fe1 Cl1 92.99(7) . . ?
N2 Fe1 Cl1 94.72(6) . . ?
N3 Fe1 Cl1 167.63(7) . . ?
Cl3 Fe1 Cl1 95.98(4) . . ?
N1 Fe1 Cl2 166.08(7) . . ?
N2 Fe1 Cl2 88.04(6) . . ?
N3 Fe1 Cl2 90.51(6) . . ?
Cl3 Fe1 Cl2 98.28(3) . . ?
Cl1 Fe1 Cl2 96.48(3) . . ?
C1 N1 C5 118.8(2) . . ?
C1 N1 Fe1 124.84(19) . . ?
C5 N1 Fe1 116.31(18) . . ?
C12 N2 C8 118.5(3) . . ?
C12 N2 Fe1 126.3(2) . . ?
C8 N2 Fe1 114.93(18) . . ?
C6 N3 C7 109.7(3) . . ?
C6 N3 C13 110.8(2) . . ?
C7 N3 C13 108.6(2) . . ?
C6 N3 Fe1 110.25(17) . . ?
C7 N3 Fe1 105.30(15) . . ?
C13 N3 Fe1 112.03(18) . . ?
N4 C14 C15 108.1(3) . . ?
N4 C14 C13 121.2(3) . . ?
C15 C14 C13 130.6(3) . . ?
N6 C15 C14 104.9(3) . . ?
N6 C15 H15 127.5 . . ?
C14 C15 H15 127.5 . . ?
N5 N6 C15 110.7(3) . . ?
N5 N6 C16 120.2(2) . . ?
C15 N6 C16 129.1(3) . . ?
N1 C1 C2 122.7(3) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
C3 C2 C1 118.3(3) . . ?
C3 C2 H2 120.8 . . ?
C1 C2 H2 120.8 . . ?
C4 C3 C2 119.6(3) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C3 C4 C5 119.5(3) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
N1 C5 C4 121.0(3) . . ?
N1 C5 C6 119.6(3) . . ?
C4 C5 C6 119.4(3) . . ?
N3 C6 C5 115.4(3) . . ?
N3 C6 H6A 108.4 . . ?
C5 C6 H6A 108.4 . . ?
N3 C6 H6B 108.4 . . ?
C5 C6 H6B 108.4 . . ?
H6A C6 H6B 107.5 . . ?
C8 C7 N3 111.7(2) . . ?
C8 C7 H7A 109.3 . . ?
N3 C7 H7A 109.3 . . ?
C8 C7 H7B 109.3 . . ?
N3 C7 H7B 109.3 . . ?
H7A C7 H7B 107.9 . . ?
N2 C8 C9 121.2(3) . . ?
N2 C8 C7 116.3(3) . . ?
C9 C8 C7 122.4(3) . . ?
C10 C9 C8 119.3(3) . . ?
C10 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
C11 C10 C9 118.9(3) . . ?
C11 C10 H10 120.5 . . ?
C9 C10 H10 120.5 . . ?
C10 C11 C12 118.7(3) . . ?
C10 C11 H11 120.6 . . ?
C12 C11 H11 120.6 . . ?
N2 C12 C11 123.2(3) . . ?
N2 C12 H12 118.4 . . ?
C11 C12 H12 118.4 . . ?
C14 C13 N3 115.1(3) . . ?
C14 C13 H13A 108.5 . . ?
N3 C13 H13A 108.5 . . ?
C14 C13 H13B 108.5 . . ?
N3 C13 H13B 108.5 . . ?
H13A C13 H13B 107.5 . . ?
N5 N4 C14 108.9(3) . . ?
N4 N5 N6 107.4(2) . . ?
N6 C16 C17 112.5(3) . . ?
N6 C16 H16A 109.1 . . ?
C17 C16 H16A 109.1 . . ?
N6 C16 H16B 109.1 . . ?
C17 C16 H16B 109.1 . . ?
H16A C16 H16B 107.8 . . ?
C18 C17 C22 118.9(3) . . ?
C18 C17 C16 120.5(3) . . ?
C22 C17 C16 120.6(3) . . ?
C17 C18 C19 120.5(3) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C20 C19 C18 120.0(3) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C20 C21 119.2(3) . . ?
C19 C20 H20 120.4 . . ?
C21 C20 H20 120.4 . . ?
C20 C21 C22 120.9(4) . . ?
C20 C21 H21 119.5 . . ?
C22 C21 H21 119.5 . . ?
C17 C22 C21 120.4(3) . . ?
C17 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
Cl' C23' Cl' 98.9(10) . 2_655 ?
Cl' C23' H23A 112.0 . . ?
Cl' C23' H23A 112.0 2_655 . ?
Cl' C23' H23B 112.0 . . ?
Cl' C23' H23B 112.0 2_655 . ?
H23A C23' H23B 109.7 . . ?

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 N1 C1 -101.0(3) . . . . ?
N3 Fe1 N1 C1 -177.7(3) . . . . ?
Cl3 Fe1 N1 C1 89.3(3) . . . . ?
Cl1 Fe1 N1 C1 -6.7(3) . . . . ?
Cl2 Fe1 N1 C1 -139.6(3) . . . . ?
N2 Fe1 N1 C5 77.8(2) . . . . ?
N3 Fe1 N1 C5 1.1(2) . . . . ?
Cl3 Fe1 N1 C5 -91.8(2) . . . . ?
Cl1 Fe1 N1 C5 172.1(2) . . . . ?
Cl2 Fe1 N1 C5 39.2(4) . . . . ?
N1 Fe1 N2 C12 83.2(2) . . . . ?
N3 Fe1 N2 C12 163.6(2) . . . . ?
Cl3 Fe1 N2 C12 135.5(3) . . . . ?
Cl1 Fe1 N2 C12 -9.0(2) . . . . ?
Cl2 Fe1 N2 C12 -105.4(2) . . . . ?
N1 Fe1 N2 C8 -101.85(18) . . . . ?
N3 Fe1 N2 C8 -21.53(17) . . . . ?
Cl3 Fe1 N2 C8 -49.6(4) . . . . ?
Cl1 Fe1 N2 C8 165.86(17) . . . . ?
Cl2 Fe1 N2 C8 69.51(17) . . . . ?
N1 Fe1 N3 C6 -1.2(2) . . . . ?
N2 Fe1 N3 C6 -84.9(2) . . . . ?
Cl3 Fe1 N3 C6 89.0(2) . . . . ?
Cl1 Fe1 N3 C6 -48.1(5) . . . . ?
Cl2 Fe1 N3 C6 -172.7(2) . . . . ?
N1 Fe1 N3 C7 116.99(17) . . . . ?
N2 Fe1 N3 C7 33.36(16) . . . . ?
Cl3 Fe1 N3 C7 -152.79(15) . . . . ?
Cl1 Fe1 N3 C7 70.1(4) . . . . ?
Cl2 Fe1 N3 C7 -54.48(16) . . . . ?
N1 Fe1 N3 C13 -125.13(19) . . . . ?
N2 Fe1 N3 C13 151.24(19) . . . . ?
Cl3 Fe1 N3 C13 -34.92(18) . . . . ?
Cl1 Fe1 N3 C13 -172.0(2) . . . . ?
Cl2 Fe1 N3 C13 63.40(18) . . . . ?
N4 C14 C15 N6 0.2(4) . . . . ?
C13 C14 C15 N6 177.4(3) . . . . ?
C14 C15 N6 N5 -0.6(4) . . . . ?
C14 C15 N6 C16 179.2(3) . . . . ?
C5 N1 C1 C2 -0.4(5) . . . . ?
Fe1 N1 C1 C2 178.4(3) . . . . ?
N1 C1 C2 C3 1.5(6) . . . . ?
C1 C2 C3 C4 -2.2(7) . . . . ?
C2 C3 C4 C5 2.0(7) . . . . ?
C1 N1 C5 C4 0.1(5) . . . . ?
Fe1 N1 C5 C4 -178.8(3) . . . . ?
C1 N1 C5 C6 178.1(3) . . . . ?
Fe1 N1 C5 C6 -0.8(4) . . . . ?
C3 C4 C5 N1 -1.0(6) . . . . ?
C3 C4 C5 C6 -178.9(4) . . . . ?
C7 N3 C6 C5 -114.3(3) . . . . ?
C13 N3 C6 C5 125.8(3) . . . . ?
Fe1 N3 C6 C5 1.2(4) . . . . ?
N1 C5 C6 N3 -0.3(5) . . . . ?
C4 C5 C6 N3 177.6(3) . . . . ?
C6 N3 C7 C8 76.2(3) . . . . ?
C13 N3 C7 C8 -162.5(2) . . . . ?
Fe1 N3 C7 C8 -42.4(2) . . . . ?
C12 N2 C8 C9 0.8(4) . . . . ?
Fe1 N2 C8 C9 -174.5(2) . . . . ?
C12 N2 C8 C7 179.4(2) . . . . ?
Fe1 N2 C8 C7 4.0(3) . . . . ?
N3 C7 C8 N2 27.3(3) . . . . ?
N3 C7 C8 C9 -154.1(3) . . . . ?
N2 C8 C9 C10 0.0(4) . . . . ?
C7 C8 C9 C10 -178.4(3) . . . . ?
C8 C9 C10 C11 -0.9(4) . . . . ?
C9 C10 C11 C12 0.9(4) . . . . ?
C8 N2 C12 C11 -0.8(4) . . . . ?
Fe1 N2 C12 C11 173.9(2) . . . . ?
C10 C11 C12 N2 0.0(5) . . . . ?
N4 C14 C13 N3 -94.4(4) . . . . ?
C15 C14 C13 N3 88.6(4) . . . . ?
C6 N3 C13 C14 58.8(4) . . . . ?
C7 N3 C13 C14 -61.7(3) . . . . ?
Fe1 N3 C13 C14 -177.6(2) . . . . ?
C15 C14 N4 N5 0.3(4) . . . . ?
C13 C14 N4 N5 -177.3(3) . . . . ?
C14 N4 N5 N6 -0.7(4) . . . . ?
C15 N6 N5 N4 0.8(4) . . . . ?
C16 N6 N5 N4 -179.0(3) . . . . ?
N5 N6 C16 C17 -74.0(4) . . . . ?
C15 N6 C16 C17 106.2(4) . . . . ?
N6 C16 C17 C18 117.9(3) . . . . ?
N6 C16 C17 C22 -61.8(4) . . . . ?
C22 C17 C18 C19 0.3(5) . . . . ?
C16 C17 C18 C19 -179.4(3) . . . . ?
C17 C18 C19 C20 -0.5(5) . . . . ?
C18 C19 C20 C21 1.9(6) . . . . ?
C19 C20 C21 C22 -3.1(8) . . . . ?
C18 C17 C22 C21 -1.5(7) . . . . ?
C16 C17 C22 C21 178.2(5) . . . . ?
C20 C21 C22 C17 2.9(9) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.445
_refine_diff_density_min         -0.356
_refine_diff_density_rms         0.054
_database_code_depnum_ccdc_archive 'CCDC 997392'
#######################################################################
#
#                 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_t

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H22 Cl2 Fe N6, F6 P'
_chemical_formula_sum            'C22 H22 Cl2 F6 Fe N6 P'
_chemical_formula_weight         642.18

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n
_symmetry_space_group_name_Hall  '-P 2yn'

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

_cell_length_a                   8.9480(8)
_cell_length_b                   8.8509(8)
_cell_length_c                   32.824(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.0490(10)
_cell_angle_gamma                90.00
_cell_volume                     2585.1(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5084
_cell_measurement_theta_min      2.3075
_cell_measurement_theta_max      26.651

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.650
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1300
_exptl_absorpt_coefficient_mu    0.921
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.787
_exptl_absorpt_correction_T_max  0.871
_exptl_absorpt_process_details   'SADABS, v2.10 (Sheldrick, G.M., 2003)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            23879
_diffrn_reflns_av_R_equivalents  0.0437
_diffrn_reflns_av_unetI/netI     0.0453
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_theta_min         2.31
_diffrn_reflns_theta_max         28.40
_reflns_number_total             6400
_reflns_number_gt                4260
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
; 
 Refinement of 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)+(0.0606P)²+3.0494P] 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_number_reflns         6400
_refine_ls_number_parameters     343
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0940
_refine_ls_R_factor_gt           0.0544
_refine_ls_wR_factor_ref         0.1437
_refine_ls_wR_factor_gt          0.1251
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.64575(6) -0.05337(5) 0.127451(13) 0.03093(14) Uani 1 1 d . . .
Cl2 Cl 0.54115(12) -0.26049(10) 0.15319(3) 0.0491(2) Uani 1 1 d . . .
Cl1 Cl 0.78470(12) -0.16129(10) 0.08235(3) 0.0485(2) Uani 1 1 d . . .
N3 N 0.8003(3) -0.0268(3) 0.18058(8) 0.0345(6) Uani 1 1 d . . .
N2 N 0.4368(3) -0.0003(3) 0.09128(8) 0.0387(7) Uani 1 1 d . . .
N1 N 0.5267(3) 0.1065(3) 0.16698(8) 0.0354(6) Uani 1 1 d . . .
N4 N 0.7116(3) 0.1653(3) 0.10771(8) 0.0319(6) Uani 1 1 d . . .
N6 N 0.7984(3) 0.3568(3) 0.08046(8) 0.0340(6) Uani 1 1 d . . .
N5 N 0.7985(3) 0.2063(3) 0.07947(8) 0.0330(6) Uani 1 1 d . . .
P1 P 0.41693(12) 0.96038(14) 0.31704(3) 0.0528(3) Uani 1 1 d . . .
F1 F 0.3621(5) 0.8576(5) 0.27977(12) 0.1486(18) Uani 1 1 d . . .
F2 F 0.2553(4) 0.9485(5) 0.33060(12) 0.1141(13) Uani 1 1 d . . .
F3 F 0.4677(4) 0.8151(4) 0.34320(12) 0.1190(14) Uani 1 1 d . . .
F4 F 0.4759(5) 1.0568(5) 0.35463(12) 0.1249(14) Uani 1 1 d . . .
F5 F 0.3678(4) 1.0972(4) 0.28915(12) 0.1166(14) Uani 1 1 d . . .
F6 F 0.5795(4) 0.9679(6) 0.30299(12) 0.1470(19) Uani 1 1 d . . .
C14 C 0.6586(4) 0.2884(3) 0.12579(9) 0.0326(7) Uani 1 1 d . . .
C7 C 0.5806(4) 0.0648(4) 0.20973(10) 0.0427(8) Uani 1 1 d . . .
H7A H 0.5301 -0.0262 0.2174 0.051 Uiso 1 1 calc R . .
H7B H 0.5576 0.1453 0.2281 0.051 Uiso 1 1 calc R . .
C8 C 0.7472(4) 0.0387(4) 0.21337(10) 0.0390(8) Uani 1 1 d . . .
C16 C 0.8869(4) 0.4409(4) 0.05292(11) 0.0421(8) Uani 1 1 d . . .
H16A H 0.9838 0.3922 0.0524 0.051 Uiso 1 1 calc R . .
H16B H 0.9046 0.5423 0.0636 0.051 Uiso 1 1 calc R . .
C17 C 0.8109(4) 0.4508(4) 0.00980(11) 0.0419(8) Uani 1 1 d . . .
C2 C 0.3274(4) 0.0568(4) 0.11165(12) 0.0442(8) Uani 1 1 d . . .
C15 C 0.7144(4) 0.4118(3) 0.10850(10) 0.0361(8) Uani 1 1 d . . .
H15 H 0.6980 0.5126 0.1147 0.043 Uiso 1 1 calc R . .
C6 C 0.4097(5) -0.0234(4) 0.05052(11) 0.0449(9) Uani 1 1 d . . .
H6 H 0.4857 -0.0626 0.0364 0.054 Uiso 1 1 calc R . .
C13 C 0.5608(5) 0.2691(4) 0.15980(12) 0.0485(10) Uani 1 1 d . . .
H13A H 0.6110 0.3122 0.1848 0.058 Uiso 1 1 calc R . .
H13B H 0.4674 0.3236 0.1530 0.058 Uiso 1 1 calc R . .
C11 C 1.0422(5) -0.0420(5) 0.21804(12) 0.0521(10) Uani 1 1 d . . .
H11 H 1.1415 -0.0742 0.2194 0.063 Uiso 1 1 calc R . .
C9 C 0.8403(5) 0.0725(5) 0.24844(11) 0.0498(10) Uani 1 1 d . . .
H9 H 0.8027 0.1215 0.2703 0.060 Uiso 1 1 calc R . .
C12 C 0.9450(4) -0.0680(4) 0.18348(11) 0.0442(9) Uani 1 1 d . . .
H12 H 0.9810 -0.1160 0.1613 0.053 Uiso 1 1 calc R . .
C5 C 0.2726(5) 0.0096(5) 0.02927(13) 0.0583(11) Uani 1 1 d . . .
H5 H 0.2565 -0.0057 0.0011 0.070 Uiso 1 1 calc R . .
C4 C 0.1600(6) 0.0655(5) 0.05037(14) 0.0625(12) Uani 1 1 d . . .
H4 H 0.0658 0.0861 0.0367 0.075 Uiso 1 1 calc R . .
C1 C 0.3644(4) 0.0725(5) 0.15739(11) 0.0477(9) Uani 1 1 d . . .
H1A H 0.3050 0.1532 0.1675 0.057 Uiso 1 1 calc R . .
H1B H 0.3401 -0.0206 0.1708 0.057 Uiso 1 1 calc R . .
C18 C 0.7041(5) 0.5600(5) -0.00047(14) 0.0623(12) Uani 1 1 d . . .
H18 H 0.6778 0.6266 0.0195 0.075 Uiso 1 1 calc R . .
C20 C 0.6712(6) 0.4728(6) -0.06948(14) 0.0688(14) Uani 1 1 d . . .
H20 H 0.6237 0.4798 -0.0960 0.083 Uiso 1 1 calc R . .
C22 C 0.8471(5) 0.3527(5) -0.02018(12) 0.0547(10) Uani 1 1 d . . .
H22 H 0.9193 0.2784 -0.0138 0.066 Uiso 1 1 calc R . .
C3 C 0.1873(5) 0.0910(5) 0.09189(14) 0.0582(11) Uani 1 1 d . . .
H3 H 0.1125 0.1305 0.1064 0.070 Uiso 1 1 calc R . .
C10 C 0.9906(5) 0.0325(5) 0.25067(12) 0.0555(11) Uani 1 1 d . . .
H10 H 1.0557 0.0556 0.2738 0.067 Uiso 1 1 calc R . .
C21 C 0.7765(6) 0.3637(5) -0.05997(13) 0.0652(13) Uani 1 1 d . . .
H21 H 0.8012 0.2966 -0.0800 0.078 Uiso 1 1 calc R . .
C19 C 0.6352(6) 0.5718(6) -0.04022(16) 0.0759(15) Uani 1 1 d . . .
H19 H 0.5645 0.6473 -0.0469 0.091 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 N3 2.121(3) . ?
Fe1 N4 2.143(3) . ?
Fe1 N2 2.158(3) . ?
Fe1 Cl1 2.2444(10) . ?
Fe1 N1 2.261(3) . ?
Fe1 Cl2 2.2620(10) . ?
N3 C12 1.339(5) . ?
N3 C8 1.352(4) . ?
N2 C2 1.341(5) . ?
N2 C6 1.350(4) . ?
N1 C7 1.482(4) . ?
N1 C1 1.483(5) . ?
N1 C13 1.495(5) . ?
N4 N5 1.322(4) . ?
N4 C14 1.350(4) . ?
N6 N5 1.332(4) . ?
N6 C15 1.340(4) . ?
N6 C16 1.466(4) . ?
P1 F4 1.547(3) . ?
P1 F5 1.553(3) . ?
P1 F2 1.561(3) . ?
P1 F1 1.562(4) . ?
P1 F6 1.573(4) . ?
P1 F3 1.586(3) . ?
C14 C15 1.350(5) . ?
C14 C13 1.499(5) . ?
C7 C8 1.500(5) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.381(5) . ?
C16 C17 1.507(5) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.375(6) . ?
C17 C22 1.377(5) . ?
C2 C3 1.383(5) . ?
C2 C1 1.509(5) . ?
C15 H15 0.9300 . ?
C6 C5 1.377(6) . ?
C6 H6 0.9300 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C11 C12 1.374(5) . ?
C11 C10 1.378(6) . ?
C11 H11 0.9300 . ?
C9 C10 1.385(6) . ?
C9 H9 0.9300 . ?
C12 H12 0.9300 . ?
C5 C4 1.374(7) . ?
C5 H5 0.9300 . ?
C4 C3 1.378(6) . ?
C4 H4 0.9300 . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C18 C19 1.387(6) . ?
C18 H18 0.9300 . ?
C20 C21 1.362(7) . ?
C20 C19 1.364(7) . ?
C20 H20 0.9300 . ?
C22 C21 1.393(6) . ?
C22 H22 0.9300 . ?
C3 H3 0.9300 . ?
C10 H10 0.9300 . ?
C21 H21 0.9300 . ?
C19 H19 0.9300 . ?

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
N3 Fe1 N4 88.42(10) . . ?
N3 Fe1 N2 151.63(11) . . ?
N4 Fe1 N2 83.49(11) . . ?
N3 Fe1 Cl1 103.36(8) . . ?
N4 Fe1 Cl1 89.76(7) . . ?
N2 Fe1 Cl1 103.76(8) . . ?
N3 Fe1 N1 76.39(10) . . ?
N4 Fe1 N1 76.67(10) . . ?
N2 Fe1 N1 75.29(11) . . ?
Cl1 Fe1 N1 166.43(8) . . ?
N3 Fe1 Cl2 92.43(8) . . ?
N4 Fe1 Cl2 169.26(8) . . ?
N2 Fe1 Cl2 90.77(8) . . ?
Cl1 Fe1 Cl2 100.44(4) . . ?
N1 Fe1 Cl2 93.12(8) . . ?
C12 N3 C8 118.6(3) . . ?
C12 N3 Fe1 124.7(2) . . ?
C8 N3 Fe1 116.7(2) . . ?
C2 N2 C6 119.1(3) . . ?
C2 N2 Fe1 116.3(2) . . ?
C6 N2 Fe1 124.6(3) . . ?
C7 N1 C1 111.4(3) . . ?
C7 N1 C13 109.7(3) . . ?
C1 N1 C13 111.9(3) . . ?
C7 N1 Fe1 105.1(2) . . ?
C1 N1 Fe1 105.1(2) . . ?
C13 N1 Fe1 113.3(2) . . ?
N5 N4 C14 110.2(3) . . ?
N5 N4 Fe1 131.37(19) . . ?
C14 N4 Fe1 118.4(2) . . ?
N5 N6 C15 112.4(3) . . ?
N5 N6 C16 119.4(3) . . ?
C15 N6 C16 128.1(3) . . ?
N4 N5 N6 104.8(2) . . ?
F4 P1 F5 95.3(2) . . ?
F4 P1 F2 93.3(2) . . ?
F5 P1 F2 90.4(2) . . ?
F4 P1 F1 177.6(2) . . ?
F5 P1 F1 86.9(2) . . ?
F2 P1 F1 87.7(3) . . ?
F4 P1 F6 87.8(3) . . ?
F5 P1 F6 90.4(2) . . ?
F2 P1 F6 178.5(3) . . ?
F1 P1 F6 91.1(3) . . ?
F4 P1 F3 87.8(2) . . ?
F5 P1 F3 176.7(3) . . ?
F2 P1 F3 90.7(2) . . ?
F1 P1 F3 90.0(2) . . ?
F6 P1 F3 88.4(2) . . ?
C15 C14 N4 107.8(3) . . ?
C15 C14 C13 132.5(3) . . ?
N4 C14 C13 119.7(3) . . ?
N1 C7 C8 109.6(3) . . ?
N1 C7 H7A 109.7 . . ?
C8 C7 H7A 109.7 . . ?
N1 C7 H7B 109.7 . . ?
C8 C7 H7B 109.7 . . ?
H7A C7 H7B 108.2 . . ?
N3 C8 C9 121.6(4) . . ?
N3 C8 C7 115.6(3) . . ?
C9 C8 C7 122.7(3) . . ?
N6 C16 C17 112.9(3) . . ?
N6 C16 H16A 109.0 . . ?
C17 C16 H16A 109.0 . . ?
N6 C16 H16B 109.0 . . ?
C17 C16 H16B 109.0 . . ?
H16A C16 H16B 107.8 . . ?
C18 C17 C22 118.5(4) . . ?
C18 C17 C16 120.3(4) . . ?
C22 C17 C16 121.2(4) . . ?
N2 C2 C3 121.5(4) . . ?
N2 C2 C1 115.8(3) . . ?
C3 C2 C1 122.6(4) . . ?
N6 C15 C14 104.7(3) . . ?
N6 C15 H15 127.6 . . ?
C14 C15 H15 127.6 . . ?
N2 C6 C5 121.8(4) . . ?
N2 C6 H6 119.1 . . ?
C5 C6 H6 119.1 . . ?
N1 C13 C14 111.9(3) . . ?
N1 C13 H13A 109.2 . . ?
C14 C13 H13A 109.2 . . ?
N1 C13 H13B 109.2 . . ?
C14 C13 H13B 109.2 . . ?
H13A C13 H13B 107.9 . . ?
C12 C11 C10 119.2(4) . . ?
C12 C11 H11 120.4 . . ?
C10 C11 H11 120.4 . . ?
C8 C9 C10 119.1(4) . . ?
C8 C9 H9 120.5 . . ?
C10 C9 H9 120.5 . . ?
N3 C12 C11 122.4(4) . . ?
N3 C12 H12 118.8 . . ?
C11 C12 H12 118.8 . . ?
C4 C5 C6 118.9(4) . . ?
C4 C5 H5 120.6 . . ?
C6 C5 H5 120.6 . . ?
C5 C4 C3 119.7(4) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
N1 C1 C2 109.7(3) . . ?
N1 C1 H1A 109.7 . . ?
C2 C1 H1A 109.7 . . ?
N1 C1 H1B 109.7 . . ?
C2 C1 H1B 109.7 . . ?
H1A C1 H1B 108.2 . . ?
C17 C18 C19 120.8(4) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 H18 119.6 . . ?
C21 C20 C19 120.2(4) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C17 C22 C21 120.5(4) . . ?
C17 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C4 C3 C2 119.0(4) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
C11 C10 C9 118.9(4) . . ?
C11 C10 H10 120.5 . . ?
C9 C10 H10 120.5 . . ?
C20 C21 C22 119.9(4) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C20 C19 C18 120.0(5) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        28.40
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         0.624
_refine_diff_density_min         -0.368
_refine_diff_density_rms         0.076
_database_code_depnum_ccdc_archive 'CCDC 997393'
