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


data_global

_journal_name_full               Chem.Commun.
_journal_coden_cambridge         0182
_publ_contact_author             
;

Dr. Sayam Sengupta

Scientist
Catalysis Division
National Chemical Laboratory
Dr. Homi Bhaba Road
Pune 411008, India

Dr. Rahul Banerjee

Scientist
Physical/Materials Chemistry Division
National Chemical Laboratory
Dr. Homi Bhaba Road
Pune 411008, India
;

_publ_contact_author_email       ss.sengupta@ncl.res.in

_publ_contact_author_fax         '91 020 2590 2636'

_publ_contact_author_phone       '91 020 2590 2747'
_publ_contact_author_name        'Dr. Sayam Sengupta'
loop_
_publ_author_name
C.Panda
M.Ghosh
T.Panda
R.Banerjee
'S.Sen Gupta'

data_Fe_Complex
_database_code_depnum_ccdc_archive 'CCDC 812577'
#TrackingRef 'FeComplex.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C17 H19 Cl Fe N5 O4, C8 H20 N, C8 N'
_chemical_formula_sum            'C33 H39 Cl Fe N7 O4'
_chemical_formula_weight         689.01

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Tetragonal
_symmetry_space_group_name_H-M   P4(2)/mbc

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

_cell_length_a                   22.169(17)
_cell_length_b                   22.169(17)
_cell_length_c                   14.93(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     7338(13)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    320
_cell_measurement_theta_min      10.42
_cell_measurement_theta_max      18.13

_exptl_crystal_description       block
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2888.0
_exptl_absorpt_coefficient_mu    0.528
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.880
_exptl_absorpt_correction_T_max  0.923
_exptl_absorpt_process_details   'Blessing, Acta Cryst. (1995) A51 33-58'

_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            81929
_diffrn_reflns_av_R_equivalents  0.1139
_diffrn_reflns_av_sigmaI/netI    0.0762
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.30
_diffrn_reflns_theta_max         28.38
_reflns_number_total             4711
_reflns_number_gt                2791
_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 F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.1300P)^2^+0.3111P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4711
_refine_ls_number_parameters     242
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1108
_refine_ls_R_factor_gt           0.0660
_refine_ls_wR_factor_ref         0.2182
_refine_ls_wR_factor_gt          0.1985
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.019
_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 0.21385(3) 0.05051(3) 0.0000 0.0252(2) Uani 1 2 d S . .
Cl2 Cl 0.13672(5) -0.02456(5) 0.0000 0.0290(3) Uani 1 2 d S . .
O1 O 0.17676(14) 0.12316(14) 0.23526(18) 0.0593(9) Uani 1 1 d . . .
O2 O 0.34076(12) -0.03222(12) 0.15030(17) 0.0406(7) Uani 1 1 d . . .
N1 N 0.26581(12) 0.02714(12) 0.09297(17) 0.0270(6) Uani 1 1 d . . .
N2 N 0.18482(12) 0.10659(13) 0.08337(19) 0.0304(7) Uani 1 1 d . . .
N3 N 0.32782(17) -0.03325(18) 0.0000 0.0273(9) Uani 1 2 d S . .
C1 C 0.2179(2) -0.0047(2) 0.2340(3) 0.0599(13) Uani 1 1 d . . .
H1A H 0.1836 -0.0194 0.2015 0.090 Uiso 1 1 calc R . .
H1B H 0.2053 0.0091 0.2921 0.090 Uiso 1 1 calc R . .
H1C H 0.2469 -0.0365 0.2408 0.090 Uiso 1 1 calc R . .
C2 C 0.29671(19) 0.0763(2) 0.2363(3) 0.0587(13) Uani 1 1 d . . .
H2A H 0.3252 0.0458 0.2536 0.088 Uiso 1 1 calc R . .
H2B H 0.2801 0.0949 0.2889 0.088 Uiso 1 1 calc R . .
H2C H 0.3167 0.1063 0.2006 0.088 Uiso 1 1 calc R . .
C3 C 0.24657(17) 0.04781(17) 0.1824(2) 0.0359(9) Uani 1 1 d . . .
C4 C 0.19849(16) 0.09677(17) 0.1693(2) 0.0364(9) Uani 1 1 d . . .
C5 C 0.15020(15) 0.15446(15) 0.0469(2) 0.0303(8) Uani 1 1 d . . .
C6 C 0.12114(16) 0.19950(16) 0.0939(3) 0.0381(9) Uani 1 1 d . . .
H6 H 0.1215 0.1999 0.1562 0.046 Uiso 1 1 calc R . .
C7 C 0.09122(18) 0.24432(18) 0.0462(3) 0.0471(10) Uani 1 1 d . . .
H7 H 0.0710 0.2747 0.0769 0.056 Uiso 1 1 calc R . .
C8 C 0.3742(2) -0.0802(2) 0.0000 0.0363(12) Uani 1 2 d S . .
H8A H 0.4128 -0.0624 0.0122 0.054 Uiso 0.50 1 calc PR . .
H8B H 0.3752 -0.0995 -0.0575 0.054 Uiso 0.50 1 calc PR . .
H8C H 0.3651 -0.1095 0.0453 0.054 Uiso 0.50 1 calc PR . .
C9 C 0.31113(15) -0.01206(15) 0.0861(2) 0.0285(8) Uani 1 1 d . . .
N4 N 0.0000 0.0000 0.2500 0.0321(13) Uani 1 4 d S . .
C11 C 0.0056(2) 0.0760(2) 0.1242(3) 0.0604(13) Uani 1 1 d . . .
H11A H -0.0098 0.0490 0.0795 0.091 Uiso 1 1 calc R . .
H11B H 0.0324 0.1045 0.0967 0.091 Uiso 1 1 calc R . .
H11C H -0.0273 0.0972 0.1518 0.091 Uiso 1 1 calc R . .
C12 C 0.0382(2) 0.0417(2) 0.1920(3) 0.0575(12) Uani 1 1 d . . .
H12A H 0.0589 0.0700 0.2310 0.069 Uiso 1 1 calc R . .
H12B H 0.0687 0.0177 0.1622 0.069 Uiso 1 1 calc R . .
N5 N 0.5000 0.0000 0.2500 0.0371(15) Uani 1 4 d S . .
C13 C 0.50274(19) 0.05620(17) 0.1930(2) 0.0403(9) Uani 1 1 d . . .
H13A H 0.5020 0.0909 0.2325 0.048 Uiso 1 1 calc R . .
H13B H 0.5412 0.0566 0.1620 0.048 Uiso 1 1 calc R . .
C14 C 0.4536(2) 0.0638(2) 0.1246(3) 0.0513(11) Uani 1 1 d . . .
H14A H 0.4552 0.0310 0.0826 0.077 Uiso 1 1 calc R . .
H14B H 0.4591 0.1013 0.0935 0.077 Uiso 1 1 calc R . .
H14C H 0.4151 0.0638 0.1541 0.077 Uiso 1 1 calc R . .
N1S N 0.1920(2) 0.7877(2) 1.0000 0.0425(11) Uani 1 2 d S . .
C2S C 0.0774(4) 0.7923(4) 1.0000 0.108(4) Uani 1 2 d S . .
C1S C 0.1687(4) 0.6748(4) 1.0000 0.118(4) Uani 1 2 d S . .
C4S C 0.2549(3) 0.8306(4) 0.8711(5) 0.140(4) Uani 1 1 d . . .
C3S C 0.1320(3) 0.8058(4) 0.9620(5) 0.047(2) Uani 0.50 1 d P . .
C5S C 0.2047(5) 0.8312(4) 0.9167(6) 0.057(3) Uani 0.50 1 d P . .
C6S C 0.2430(5) 0.7887(5) 0.9341(7) 0.070(3) Uani 0.50 1 d P . .
C7S C 0.1910(4) 0.7231(4) 1.0469(6) 0.056(2) Uani 0.50 1 d P . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Fe1 0.0228(4) 0.0285(4) 0.0242(4) 0.000 0.000 0.0013(3)
Cl2 0.0207(6) 0.0273(6) 0.0391(7) 0.000 0.000 -0.0047(5)
O1 0.071(2) 0.074(2) 0.0332(15) -0.0105(15) 0.0051(14) 0.0313(17)
O2 0.0406(15) 0.0502(16) 0.0309(14) 0.0037(12) -0.0065(12) 0.0151(13)
N1 0.0258(15) 0.0336(16) 0.0218(14) 0.0003(12) -0.0006(11) 0.0051(13)
N2 0.0262(15) 0.0323(16) 0.0328(16) -0.0016(13) 0.0006(12) 0.0027(13)
N3 0.026(2) 0.030(2) 0.027(2) 0.000 0.000 0.0073(18)
C1 0.061(3) 0.076(3) 0.042(2) 0.022(2) 0.022(2) 0.020(2)
C2 0.052(3) 0.084(4) 0.041(2) -0.027(2) -0.012(2) 0.022(2)
C3 0.035(2) 0.048(2) 0.0251(19) -0.0008(16) 0.0016(15) 0.0088(17)
C4 0.034(2) 0.045(2) 0.030(2) -0.0044(17) 0.0031(15) 0.0052(17)
C5 0.0225(17) 0.0285(18) 0.0398(18) -0.0034(15) -0.0007(15) -0.0002(14)
C6 0.030(2) 0.034(2) 0.051(2) -0.0060(18) 0.0050(17) 0.0038(16)
C7 0.038(2) 0.037(2) 0.067(3) -0.0101(19) 0.0030(19) 0.0074(18)
C8 0.035(3) 0.037(3) 0.037(3) 0.000 0.000 0.013(2)
C9 0.0250(18) 0.0327(19) 0.0278(18) 0.0020(15) -0.0010(14) -0.0024(14)
N4 0.0308(19) 0.0308(19) 0.035(3) 0.000 0.000 0.000
C11 0.091(4) 0.048(3) 0.042(2) 0.012(2) -0.004(2) -0.018(3)
C12 0.063(3) 0.056(3) 0.054(3) 0.001(2) 0.001(2) -0.019(2)
N5 0.045(2) 0.045(2) 0.022(3) 0.000 0.000 0.015(3)
C13 0.055(2) 0.034(2) 0.032(2) -0.0014(16) 0.0038(18) 0.0073(19)
C14 0.072(3) 0.048(2) 0.034(2) 0.0088(19) -0.003(2) 0.013(2)
N1S 0.040(3) 0.043(3) 0.045(3) 0.000 0.000 0.005(2)
C2S 0.040(5) 0.085(6) 0.201(11) 0.000 0.000 0.012(4)
C1S 0.079(6) 0.047(5) 0.229(13) 0.000 0.000 0.002(4)
C4S 0.100(5) 0.228(10) 0.093(5) 0.085(6) -0.022(4) -0.086(6)
C3S 0.034(4) 0.064(5) 0.044(4) 0.005(4) -0.002(3) 0.009(4)
C5S 0.077(7) 0.052(6) 0.042(5) 0.015(4) 0.012(5) 0.023(5)
C6S 0.066(7) 0.082(7) 0.062(6) -0.002(5) 0.035(5) -0.003(6)
C7S 0.061(6) 0.046(5) 0.063(6) 0.002(4) -0.006(5) 0.011(4)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N2 1.873(3) 11 ?
Fe1 N2 1.873(3) . ?
Fe1 N1 1.877(3) . ?
Fe1 N1 1.877(3) 11 ?
Fe1 Cl2 2.386(2) . ?
O1 C4 1.242(4) . ?
O2 C9 1.245(4) . ?
N1 C9 1.333(4) . ?
N1 C3 1.475(5) . ?
N2 C4 1.336(5) . ?
N2 C5 1.418(4) . ?
N3 C9 1.418(4) . ?
N3 C9 1.418(4) 11 ?
N3 C8 1.464(6) . ?
C1 C3 1.533(6) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.510(5) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 C4 1.534(5) . ?
C5 C6 1.380(5) . ?
C5 C5 1.401(7) 11 ?
C6 C7 1.391(5) . ?
C6 H6 0.9300 . ?
C7 C7 1.378(9) 11 ?
C7 H7 0.9300 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
N4 C12 1.524(4) 3 ?
N4 C12 1.524(4) 12_556 ?
N4 C12 1.524(4) . ?
N4 C12 1.524(4) 10_556 ?
C11 C12 1.458(6) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
N5 C13 1.510(4) 3_655 ?
N5 C13 1.510(4) 6_545 ?
N5 C13 1.510(4) 8 ?
N5 C13 1.510(4) . ?
C13 C14 1.503(5) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
N1S C6S 1.499(10) . ?
N1S C6S 1.499(10) 11_557 ?
N1S C3S 1.500(8) 11_557 ?
N1S C3S 1.500(8) . ?
N1S C7S 1.593(10) 11_557 ?
N1S C7S 1.593(10) . ?
N1S C5S 1.599(9) . ?
N1S C5S 1.599(9) 11_557 ?
C2S C3S 1.370(11) . ?
C2S C3S 1.370(11) 11_557 ?
C1S C7S 1.372(11) . ?
C1S C7S 1.372(11) 11_557 ?
C4S C5S 1.306(11) . ?
C4S C6S 1.348(11) . ?
C3S C3S 1.134(16) 11_557 ?
C6S C7S 1.877(14) 11_557 ?
C6S C6S 1.97(2) 11_557 ?
C7S C7S 1.399(18) 11_557 ?
C7S C6S 1.877(14) 11_557 ?

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 N2 83.3(2) 11 . ?
N2 Fe1 N1 152.31(13) 11 . ?
N2 Fe1 N1 84.41(14) . . ?
N2 Fe1 N1 84.41(14) 11 11 ?
N2 Fe1 N1 152.31(13) . 11 ?
N1 Fe1 N1 95.40(18) . 11 ?
N2 Fe1 Cl2 102.52(9) 11 . ?
N2 Fe1 Cl2 102.52(9) . . ?
N1 Fe1 Cl2 104.32(9) . . ?
N1 Fe1 Cl2 104.33(9) 11 . ?
C9 N1 C3 119.4(3) . . ?
C9 N1 Fe1 125.9(2) . . ?
C3 N1 Fe1 114.0(2) . . ?
C4 N2 C5 127.8(3) . . ?
C4 N2 Fe1 116.9(2) . . ?
C5 N2 Fe1 115.3(2) . . ?
C9 N3 C9 130.1(4) . 11 ?
C9 N3 C8 114.8(2) . . ?
C9 N3 C8 114.8(2) 11 . ?
C3 C1 H1A 109.5 . . ?
C3 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C3 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C3 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C3 C2 113.5(3) . . ?
N1 C3 C1 109.8(3) . . ?
C2 C3 C1 110.8(4) . . ?
N1 C3 C4 107.8(3) . . ?
C2 C3 C4 106.5(3) . . ?
C1 C3 C4 108.2(3) . . ?
O1 C4 N2 126.6(4) . . ?
O1 C4 C3 120.1(3) . . ?
N2 C4 C3 113.3(3) . . ?
C6 C5 C5 120.5(2) . 11 ?
C6 C5 N2 126.8(3) . . ?
C5 C5 N2 112.56(18) 11 . ?
C5 C6 C7 118.6(4) . . ?
C5 C6 H6 120.7 . . ?
C7 C6 H6 120.7 . . ?
C7 C7 C6 120.8(2) 11 . ?
C7 C7 H7 119.6 11 . ?
C6 C7 H7 119.6 . . ?
N3 C8 H8A 109.5 . . ?
N3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O2 C9 N1 124.9(3) . . ?
O2 C9 N3 116.2(3) . . ?
N1 C9 N3 118.9(3) . . ?
C12 N4 C12 108.82(17) 3 12_556 ?
C12 N4 C12 110.8(4) 3 . ?
C12 N4 C12 108.82(17) 12_556 . ?
C12 N4 C12 108.82(17) 3 10_556 ?
C12 N4 C12 110.8(4) 12_556 10_556 ?
C12 N4 C12 108.82(17) . 10_556 ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C11 C12 N4 115.8(4) . . ?
C11 C12 H12A 108.3 . . ?
N4 C12 H12A 108.3 . . ?
C11 C12 H12B 108.3 . . ?
N4 C12 H12B 108.3 . . ?
H12A C12 H12B 107.4 . . ?
C13 N5 C13 112.6(3) 3_655 6_545 ?
C13 N5 C13 104.5(3) 3_655 8 ?
C13 N5 C13 111.4(3) 6_545 8 ?
C13 N5 C13 111.4(3) 3_655 . ?
C13 N5 C13 104.5(3) 6_545 . ?
C13 N5 C13 112.6(3) 8 . ?
C14 C13 N5 116.5(3) . . ?
C14 C13 H13A 108.2 . . ?
N5 C13 H13A 108.2 . . ?
C14 C13 H13B 108.2 . . ?
N5 C13 H13B 108.2 . . ?
H13A C13 H13B 107.3 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C6S N1S C6S 82.1(9) . 11_557 ?
C6S N1S C3S 155.9(6) . 11_557 ?
C6S N1S C3S 114.6(6) 11_557 11_557 ?
C6S N1S C3S 114.6(6) . . ?
C6S N1S C3S 155.9(6) 11_557 . ?
C3S N1S C3S 44.4(6) 11_557 . ?
C6S N1S C7S 74.7(5) . 11_557 ?
C6S N1S C7S 108.2(6) 11_557 11_557 ?
C3S N1S C7S 113.2(6) 11_557 11_557 ?
C3S N1S C7S 93.5(5) . 11_557 ?
C6S N1S C7S 108.2(6) . . ?
C6S N1S C7S 74.7(5) 11_557 . ?
C3S N1S C7S 93.5(5) 11_557 . ?
C3S N1S C7S 113.2(6) . . ?
C7S N1S C7S 52.1(7) 11_557 . ?
C6S N1S C5S 49.3(5) . . ?
C6S N1S C5S 111.7(6) 11_557 . ?
C3S N1S C5S 106.8(5) 11_557 . ?
C3S N1S C5S 72.6(5) . . ?
C7S N1S C5S 101.7(5) 11_557 . ?
C7S N1S C5S 152.4(5) . . ?
C6S N1S C5S 111.7(6) . 11_557 ?
C6S N1S C5S 49.3(5) 11_557 11_557 ?
C3S N1S C5S 72.6(5) 11_557 11_557 ?
C3S N1S C5S 106.8(5) . 11_557 ?
C7S N1S C5S 152.4(5) 11_557 11_557 ?
C7S N1S C5S 101.7(5) . 11_557 ?
C5S N1S C5S 102.2(8) . 11_557 ?
C3S C2S C3S 48.9(7) . 11_557 ?
C7S C1S C7S 61.3(9) . 11_557 ?
C5S C4S C6S 58.4(6) . . ?
C3S C3S C2S 65.6(4) 11_557 . ?
C3S C3S N1S 67.8(3) 11_557 . ?
C2S C3S N1S 124.6(6) . . ?
C4S C5S N1S 123.4(8) . . ?
C4S C6S N1S 128.0(10) . . ?
C4S C6S C7S 139.4(9) . 11_557 ?
N1S C6S C7S 54.9(4) . 11_557 ?
C4S C6S C6S 134.3(6) . 11_557 ?
N1S C6S C6S 49.0(5) . 11_557 ?
C7S C6S C6S 81.3(4) 11_557 11_557 ?
C1S C7S C7S 59.3(4) . 11_557 ?
C1S C7S N1S 118.9(7) . . ?
C7S C7S N1S 63.9(3) 11_557 . ?
C1S C7S C6S 154.6(8) . 11_557 ?
C7S C7S C6S 98.7(4) 11_557 11_557 ?
N1S C7S C6S 50.4(4) . 11_557 ?

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 C9 -108.9(3) 11 . . . ?
N2 Fe1 N1 C9 -172.8(3) . . . . ?
N1 Fe1 N1 C9 -20.6(4) 11 . . . ?
Cl2 Fe1 N1 C9 85.7(3) . . . . ?
N2 Fe1 N1 C3 81.4(3) 11 . . . ?
N2 Fe1 N1 C3 17.4(2) . . . . ?
N1 Fe1 N1 C3 169.61(18) 11 . . . ?
Cl2 Fe1 N1 C3 -84.1(2) . . . . ?
N2 Fe1 N2 C4 -171.9(2) 11 . . . ?
N1 Fe1 N2 C4 -16.7(3) . . . . ?
N1 Fe1 N2 C4 -107.7(3) 11 . . . ?
Cl2 Fe1 N2 C4 86.8(3) . . . . ?
N2 Fe1 N2 C5 8.7(3) 11 . . . ?
N1 Fe1 N2 C5 163.8(2) . . . . ?
N1 Fe1 N2 C5 72.9(4) 11 . . . ?
Cl2 Fe1 N2 C5 -92.7(2) . . . . ?
C9 N1 C3 C2 56.8(5) . . . . ?
Fe1 N1 C3 C2 -132.7(3) . . . . ?
C9 N1 C3 C1 -67.8(4) . . . . ?
Fe1 N1 C3 C1 102.7(3) . . . . ?
C9 N1 C3 C4 174.5(3) . . . . ?
Fe1 N1 C3 C4 -15.0(4) . . . . ?
C5 N2 C4 O1 10.5(6) . . . . ?
Fe1 N2 C4 O1 -168.9(3) . . . . ?
C5 N2 C4 C3 -168.9(3) . . . . ?
Fe1 N2 C4 C3 11.7(4) . . . . ?
N1 C3 C4 O1 -177.2(3) . . . . ?
C2 C3 C4 O1 -55.0(5) . . . . ?
C1 C3 C4 O1 64.1(5) . . . . ?
N1 C3 C4 N2 2.3(4) . . . . ?
C2 C3 C4 N2 124.4(4) . . . . ?
C1 C3 C4 N2 -116.4(4) . . . . ?
C4 N2 C5 C6 -3.1(6) . . . . ?
Fe1 N2 C5 C6 176.2(3) . . . . ?
C4 N2 C5 C5 173.6(3) . . . 11 ?
Fe1 N2 C5 C5 -7.0(2) . . . 11 ?
C5 C5 C6 C7 0.9(4) 11 . . . ?
N2 C5 C6 C7 177.4(3) . . . . ?
C5 C6 C7 C7 -0.9(4) . . . 11 ?
C3 N1 C9 O2 -2.1(5) . . . . ?
Fe1 N1 C9 O2 -171.4(3) . . . . ?
C3 N1 C9 N3 177.8(3) . . . . ?
Fe1 N1 C9 N3 8.5(5) . . . . ?
C9 N3 C9 O2 -167.6(3) 11 . . . ?
C8 N3 C9 O2 5.3(5) . . . . ?
C9 N3 C9 N1 12.4(7) 11 . . . ?
C8 N3 C9 N1 -174.6(4) . . . . ?
C12 N4 C12 C11 52.9(3) 3 . . . ?
C12 N4 C12 C11 -66.7(2) 12_556 . . . ?
C12 N4 C12 C11 172.5(4) 10_556 . . . ?
C13 N5 C13 C14 54.6(3) 3_655 . . . ?
C13 N5 C13 C14 176.5(4) 6_545 . . . ?
C13 N5 C13 C14 -62.5(3) 8 . . . ?
C3S C2S C3S N1S 35.1(9) 11_557 . . . ?
C6S N1S C3S C3S -165.2(6) . . . 11_557 ?
C6S N1S C3S C3S -34.6(14) 11_557 . . 11_557 ?
C7S N1S C3S C3S 120.0(4) 11_557 . . 11_557 ?
C7S N1S C3S C3S 70.0(4) . . . 11_557 ?
C5S N1S C3S C3S -138.8(4) . . . 11_557 ?
C5S N1S C3S C3S -41.0(4) 11_557 . . 11_557 ?
C6S N1S C3S C2S 160.3(8) . . . . ?
C6S N1S C3S C2S -69.0(18) 11_557 . . . ?
C3S N1S C3S C2S -34.4(9) 11_557 . . . ?
C7S N1S C3S C2S 85.6(9) 11_557 . . . ?
C7S N1S C3S C2S 35.6(10) . . . . ?
C5S N1S C3S C2S -173.3(10) . . . . ?
C5S N1S C3S C2S -75.4(10) 11_557 . . . ?
C6S C4S C5S N1S 7.9(8) . . . . ?
C6S N1S C5S C4S -7.9(9) . . . . ?
C6S N1S C5S C4S 49.5(12) 11_557 . . . ?
C3S N1S C5S C4S 175.5(9) 11_557 . . . ?
C3S N1S C5S C4S -155.7(11) . . . . ?
C7S N1S C5S C4S -65.7(11) 11_557 . . . ?
C7S N1S C5S C4S -48.9(18) . . . . ?
C5S N1S C5S C4S 100.3(9) 11_557 . . . ?
C5S C4S C6S N1S -8.9(9) . . . . ?
C5S C4S C6S C7S 69.1(14) . . . 11_557 ?
C5S C4S C6S C6S -75.2(8) . . . 11_557 ?
C6S N1S C6S C4S -119.6(9) 11_557 . . . ?
C3S N1S C6S C4S 16(2) 11_557 . . . ?
C3S N1S C6S C4S 42.2(13) . . . . ?
C7S N1S C6S C4S 129.0(12) 11_557 . . . ?
C7S N1S C6S C4S 169.5(9) . . . . ?
C5S N1S C6S C4S 8.2(9) . . . . ?
C5S N1S C6S C4S -79.4(12) 11_557 . . . ?
C6S N1S C6S C7S 111.4(5) 11_557 . . 11_557 ?
C3S N1S C6S C7S -112.7(14) 11_557 . . 11_557 ?
C3S N1S C6S C7S -86.8(6) . . . 11_557 ?
C7S N1S C6S C7S 40.5(6) . . . 11_557 ?
C5S N1S C6S C7S -120.8(8) . . . 11_557 ?
C5S N1S C6S C7S 151.6(6) 11_557 . . 11_557 ?
C3S N1S C6S C6S 135.9(17) 11_557 . . 11_557 ?
C3S N1S C6S C6S 161.7(8) . . . 11_557 ?
C7S N1S C6S C6S -111.4(5) 11_557 . . 11_557 ?
C7S N1S C6S C6S -70.9(5) . . . 11_557 ?
C5S N1S C6S C6S 127.7(6) . . . 11_557 ?
C5S N1S C6S C6S 40.2(4) 11_557 . . 11_557 ?
C7S C1S C7S N1S 24.5(10) 11_557 . . . ?
C7S C1S C7S C6S -33.2(19) 11_557 . . 11_557 ?
C6S N1S C7S C1S -75.9(10) . . . . ?
C6S N1S C7S C1S -151.9(10) 11_557 . . . ?
C3S N1S C7S C1S 93.5(8) 11_557 . . . ?
C3S N1S C7S C1S 52.3(9) . . . . ?
C7S N1S C7S C1S -23.4(9) 11_557 . . . ?
C5S N1S C7S C1S -44.4(17) . . . . ?
C5S N1S C7S C1S 166.4(8) 11_557 . . . ?
C6S N1S C7S C7S -52.5(5) . . . 11_557 ?
C6S N1S C7S C7S -128.6(5) 11_557 . . 11_557 ?
C3S N1S C7S C7S 116.9(4) 11_557 . . 11_557 ?
C3S N1S C7S C7S 75.6(4) . . . 11_557 ?
C5S N1S C7S C7S -21.0(11) . . . 11_557 ?
C5S N1S C7S C7S -170.2(5) 11_557 . . 11_557 ?
C6S N1S C7S C6S 76.1(9) . . . 11_557 ?
C3S N1S C7S C6S -114.6(6) 11_557 . . 11_557 ?
C3S N1S C7S C6S -155.8(6) . . . 11_557 ?
C7S N1S C7S C6S 128.6(5) 11_557 . . 11_557 ?
C5S N1S C7S C6S 107.6(14) . . . 11_557 ?
C5S N1S C7S C6S -41.6(6) 11_557 . . 11_557 ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        28.38
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         1.662
_refine_diff_density_min         -0.990
_refine_diff_density_rms         0.115