# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
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data_ITM-418
_database_code_depnum_ccdc_archive 'CCDC 1403939'
_audit_update_record             
;
2015-05-30 deposited with the CCDC.
2015-12-11 downloaded from the CCDC.
;


# CHEMICAL DATA
_chemical_formula_moiety         'C16 H18 Cl6 Fe2 In2 N6 O4'
_chemical_formula_sum            'C16 H18 Cl6 Fe2 In2 N6 O4'
_chemical_formula_weight         912.40

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'
In In -0.7276 1.3100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'


# CRYSTAL DATA
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   P212121
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_Int_Tables_number      19

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

_cell_length_a                   12.4367(7)
_cell_length_b                   15.9921(9)
_cell_length_c                   16.2630(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3234.5(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    14436
_cell_measurement_theta_min      2.0745
_cell_measurement_theta_max      27.4816

_exptl_crystal_preparation       
'mounted on the CryoLoop with Palaton oil and placed in N2 stream at 200(2) K'
_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.874
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1760
_exptl_absorpt_coefficient_mu    2.813
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6030
_exptl_absorpt_correction_T_max  0.7662
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_special_details           ?


# EXPERIMENTAL DATA
_diffrn_radiation_wavelength     0.71070
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_detector       CCD
_diffrn_measurement_method       'ω and φ'
_diffrn_measurement_device       'Mercury CCD (2x2 bin mode)'
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_device_details 'AFC7: Eulerian 3-circle'
_diffrn_detector_area_resol_mean 7.32
_diffrn_ambient_temperature      200(2)
_diffrn_source_power             12.5000
_diffrn_source_voltage           50.0000
_diffrn_source_current           250.0000

_diffrn_reflns_number            31914
_diffrn_reflns_av_R_equivalents  0.0449
_diffrn_reflns_av_sigmaI/netI    0.0430
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_min         2.07
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994

_diffrn_measurement_details      
;
scan:
	Number of images: 360
	           Slice: -80.0000 - 100.0000
	     Image width: 0.5000
	        Exp time: 5.0000
	   Rotation axis: Phi
	           Omega: 0.0000
	             Chi: 0.0000
	             Phi: 0.0000
	             XTD: 35.1574
	          2theta: 9.8016
scan:
	Number of images: 100
	           Slice: -30.0000 - 20.0000
	     Image width: 0.5000
	        Exp time: 5.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 90.0000
	             Phi: 0.0000
	             XTD: 35.1574
	          2theta: 9.8016
scan:
	Number of images: 100
	           Slice: -30.0000 - 20.0000
	     Image width: 0.5000
	        Exp time: 5.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 90.0000
	             Phi: 90.0000
	             XTD: 35.1574
	          2theta: 9.8016
scan:
	Number of images: 100
	           Slice: -30.0000 - 20.0000
	     Image width: 0.5000
	        Exp time: 5.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 90.0000
	             Phi: 180.0000
	             XTD: 35.1574
	          2theta: 9.8016

;


# REFINEMENT DATA
_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. 
;
_reflns_number_total             7395
_reflns_number_gt                6999
_reflns_threshold_expression     >2sigma(I)
_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)+(0.0249P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         7395
_refine_ls_number_parameters     331
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0325
_refine_ls_R_factor_gt           0.0302
_refine_ls_wR_factor_ref         0.0586
_refine_ls_wR_factor_gt          0.0572
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.001(15)

_refine_diff_density_max         0.595
_refine_diff_density_min         -0.549
_refine_diff_density_rms         0.087

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'SIR97 (Altomare et al.,  1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Yadokari-XG (Wakita, Nemoto et al., 2009)'
_computing_publication_material  'Yadokari-XG (Wakita, Nemoto et al., 2009)'



# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
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 0.99986(4) 0.53802(3) 0.34139(3) 0.02728(11) Uani 1 1 d . . .
C1 C 0.9100(3) 0.6172(2) 0.3023(2) 0.0347(8) Uani 1 1 d . . .
O1 O 0.8536(3) 0.66771(16) 0.2794(2) 0.0536(8) Uani 1 1 d . . .
C2 C 1.0657(4) 0.6046(2) 0.4161(2) 0.0393(9) Uani 1 1 d . . .
O2 O 1.1038(3) 0.64916(17) 0.46138(19) 0.0593(9) Uani 1 1 d . . .
C3 C 1.1038(3) 0.5446(2) 0.2644(2) 0.0321(8) Uani 1 1 d . . .
O3 O 1.1688(2) 0.55069(17) 0.21549(17) 0.0469(7) Uani 1 1 d . . .
C4 C 0.9048(4) 0.4878(2) 0.4068(2) 0.0393(9) Uani 1 1 d . . .
O4 O 0.8405(3) 0.4575(2) 0.44773(19) 0.0594(9) Uani 1 1 d . . .
In1 In 1.11936(2) 0.415893(14) 0.392209(14) 0.02947(7) Uani 1 1 d . . .
Cl1 Cl 1.24854(9) 0.36080(6) 0.29723(6) 0.0386(2) Uani 1 1 d . . .
Cl2 Cl 1.03597(10) 0.29655(6) 0.45490(8) 0.0553(3) Uani 1 1 d . . .
Cl3 Cl 1.24005(9) 0.45676(7) 0.50140(6) 0.0452(2) Uani 1 1 d . . .
In2 In 0.90733(2) 0.446780(14) 0.231199(15) 0.02842(6) Uani 1 1 d . . .
Cl4 Cl 0.93569(9) 0.50054(6) 0.09497(6) 0.0466(3) Uani 1 1 d . . .
Cl5 Cl 0.71471(8) 0.44930(7) 0.24660(7) 0.0469(2) Uani 1 1 d . . .
Cl6 Cl 0.93761(9) 0.30082(5) 0.21128(7) 0.0471(3) Uani 1 1 d . . .
Fe2 Fe 0.50322(5) 0.17526(3) 0.15703(3) 0.03223(12) Uani 1 1 d . . .
N1 N 0.5976(3) 0.17786(19) 0.0462(2) 0.0421(8) Uani 1 1 d . . .
C5 C 0.6335(3) 0.1628(2) -0.0160(2) 0.0338(8) Uani 1 1 d . . .
C6 C 0.6801(3) 0.1459(2) -0.0966(2) 0.0393(9) Uani 1 1 d . . .
H6A H 0.6371 0.1735 -0.1391 0.059 Uiso 1 1 calc R . .
H6B H 0.6807 0.0854 -0.1064 0.059 Uiso 1 1 calc R . .
H6C H 0.7539 0.1673 -0.0983 0.059 Uiso 1 1 calc R . .
N2 N 0.4063(3) 0.16705(18) 0.26541(18) 0.0344(7) Uani 1 1 d . . .
C7 C 0.3541(3) 0.1660(2) 0.3218(2) 0.0327(8) Uani 1 1 d . . .
C8 C 0.2885(4) 0.1640(3) 0.3958(2) 0.0468(10) Uani 1 1 d . . .
H8A H 0.2632 0.1068 0.4055 0.070 Uiso 1 1 calc R . .
H8B H 0.2265 0.2013 0.3889 0.070 Uiso 1 1 calc R . .
H8C H 0.3315 0.1826 0.4428 0.070 Uiso 1 1 calc R . .
N3 N 0.5160(3) 0.0410(2) 0.14506(19) 0.0396(8) Uani 1 1 d . . .
C9 C 0.5096(3) -0.0255(2) 0.1216(2) 0.0358(9) Uani 1 1 d . . .
C10 C 0.5000(4) -0.1114(2) 0.0922(3) 0.0454(10) Uani 1 1 d . . .
H10A H 0.5049 -0.1499 0.1389 0.068 Uiso 1 1 calc R . .
H10B H 0.5582 -0.1232 0.0533 0.068 Uiso 1 1 calc R . .
H10C H 0.4306 -0.1187 0.0647 0.068 Uiso 1 1 calc R . .
N4 N 0.6376(3) 0.19181(19) 0.2395(2) 0.0403(8) Uani 1 1 d . . .
C11 C 0.6905(4) 0.2095(2) 0.2938(3) 0.0402(9) Uani 1 1 d . . .
C12 C 0.7561(4) 0.2309(3) 0.3648(3) 0.0480(11) Uani 1 1 d . . .
H12A H 0.7302 0.2003 0.4130 0.072 Uiso 1 1 calc R . .
H12B H 0.7512 0.2912 0.3752 0.072 Uiso 1 1 calc R . .
H12C H 0.8311 0.2158 0.3540 0.072 Uiso 1 1 calc R . .
N5 N 0.4844(3) 0.31056(19) 0.15628(19) 0.0364(7) Uani 1 1 d . . .
C13 C 0.4688(3) 0.3806(2) 0.1570(2) 0.0341(8) Uani 1 1 d . . .
C14 C 0.4497(4) 0.4700(2) 0.1571(3) 0.0483(11) Uani 1 1 d . . .
H14A H 0.3895 0.4829 0.1938 0.072 Uiso 1 1 calc R . .
H14B H 0.4325 0.4886 0.1012 0.072 Uiso 1 1 calc R . .
H14C H 0.5144 0.4990 0.1764 0.072 Uiso 1 1 calc R . .
N6 N 0.3639(3) 0.1656(2) 0.07686(19) 0.0396(8) Uani 1 1 d . . .
C15 C 0.3048(3) 0.1544(2) 0.0254(2) 0.0366(9) Uani 1 1 d . . .
C16 C 0.2297(4) 0.1403(3) -0.0423(3) 0.0448(10) Uani 1 1 d . . .
H16A H 0.2492 0.1762 -0.0888 0.067 Uiso 1 1 calc R . .
H16B H 0.1565 0.1538 -0.0242 0.067 Uiso 1 1 calc R . .
H16C H 0.2329 0.0816 -0.0593 0.067 Uiso 1 1 calc R . .




# MOLECULAR GEOMETRY
_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 C4 1.782(4) . ?
Fe1 C3 1.802(4) . ?
Fe1 C1 1.805(4) . ?
Fe1 C2 1.811(4) . ?
Fe1 In2 2.5817(5) . ?
Fe1 In1 2.5896(6) . ?
C1 O1 1.133(5) . ?
C2 O2 1.129(5) . ?
C3 O3 1.139(4) . ?
C4 O4 1.148(5) . ?
In1 Cl1 2.3965(10) . ?
In1 Cl2 2.3996(10) . ?
In1 Cl3 2.4153(10) . ?
In2 Cl6 2.3865(9) . ?
In2 Cl4 2.4025(10) . ?
In2 Cl5 2.4089(10) . ?
Fe2 N2 2.139(3) . ?
Fe2 N1 2.151(3) . ?
Fe2 N4 2.159(3) . ?
Fe2 N3 2.161(3) . ?
Fe2 N6 2.174(3) . ?
Fe2 N5 2.176(3) . ?
N1 C5 1.131(5) . ?
C5 C6 1.459(5) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
N2 C7 1.124(5) . ?
C7 C8 1.454(5) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
N3 C9 1.133(5) . ?
C9 C10 1.459(5) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
N4 C11 1.138(5) . ?
C11 C12 1.454(6) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
N5 C13 1.137(5) . ?
C13 C14 1.450(5) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
N6 C15 1.129(5) . ?
C15 C16 1.460(6) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C4 Fe1 C3 156.45(16) . . ?
C4 Fe1 C1 96.65(18) . . ?
C3 Fe1 C1 99.12(17) . . ?
C4 Fe1 C2 99.49(18) . . ?
C3 Fe1 C2 96.16(17) . . ?
C1 Fe1 C2 95.98(17) . . ?
C4 Fe1 In2 82.17(13) . . ?
C3 Fe1 In2 82.55(11) . . ?
C1 Fe1 In2 82.86(11) . . ?
C2 Fe1 In2 178.09(12) . . ?
C4 Fe1 In1 81.38(12) . . ?
C3 Fe1 In1 81.61(11) . . ?
C1 Fe1 In1 175.57(12) . . ?
C2 Fe1 In1 88.27(12) . . ?
In2 Fe1 In1 92.930(17) . . ?
O1 C1 Fe1 178.5(4) . . ?
O2 C2 Fe1 176.7(4) . . ?
O3 C3 Fe1 178.4(3) . . ?
O4 C4 Fe1 177.3(4) . . ?
Cl1 In1 Cl2 105.74(4) . . ?
Cl1 In1 Cl3 99.02(4) . . ?
Cl2 In1 Cl3 99.87(4) . . ?
Cl1 In1 Fe1 117.15(3) . . ?
Cl2 In1 Fe1 119.17(3) . . ?
Cl3 In1 Fe1 112.78(3) . . ?
Cl6 In2 Cl4 101.63(4) . . ?
Cl6 In2 Cl5 100.80(4) . . ?
Cl4 In2 Cl5 103.65(4) . . ?
Cl6 In2 Fe1 125.22(3) . . ?
Cl4 In2 Fe1 111.87(3) . . ?
Cl5 In2 Fe1 111.20(3) . . ?
N2 Fe2 N1 177.27(12) . . ?
N2 Fe2 N4 86.11(13) . . ?
N1 Fe2 N4 95.48(14) . . ?
N2 Fe2 N3 93.14(12) . . ?
N1 Fe2 N3 84.47(12) . . ?
N4 Fe2 N3 96.93(13) . . ?
N2 Fe2 N6 92.33(12) . . ?
N1 Fe2 N6 86.21(14) . . ?
N4 Fe2 N6 176.53(12) . . ?
N3 Fe2 N6 86.24(12) . . ?
N2 Fe2 N5 90.30(12) . . ?
N1 Fe2 N5 91.98(12) . . ?
N4 Fe2 N5 87.98(12) . . ?
N3 Fe2 N5 174.18(12) . . ?
N6 Fe2 N5 88.94(12) . . ?
C5 N1 Fe2 163.8(3) . . ?
N1 C5 C6 178.5(4) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C7 N2 Fe2 177.2(3) . . ?
N2 C7 C8 178.8(4) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C9 N3 Fe2 163.3(3) . . ?
N3 C9 C10 179.2(5) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C11 N4 Fe2 163.9(3) . . ?
N4 C11 C12 178.4(5) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C13 N5 Fe2 176.2(3) . . ?
N5 C13 C14 179.3(5) . . ?
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 . . ?
C15 N6 Fe2 167.2(3) . . ?
N6 C15 C16 179.0(5) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4 Fe1 C1 O1 72(14) . . . . ?
C3 Fe1 C1 O1 -126(14) . . . . ?
C2 Fe1 C1 O1 -29(14) . . . . ?
In2 Fe1 C1 O1 153(14) . . . . ?
In1 Fe1 C1 O1 135(13) . . . . ?
C4 Fe1 C2 O2 -99(7) . . . . ?
C3 Fe1 C2 O2 99(7) . . . . ?
C1 Fe1 C2 O2 -1(7) . . . . ?
In2 Fe1 C2 O2 52(10) . . . . ?
In1 Fe1 C2 O2 -180(100) . . . . ?
C4 Fe1 C3 O3 160(11) . . . . ?
C1 Fe1 C3 O3 29(11) . . . . ?
C2 Fe1 C3 O3 -69(11) . . . . ?
In2 Fe1 C3 O3 110(11) . . . . ?
In1 Fe1 C3 O3 -156(11) . . . . ?
C3 Fe1 C4 O4 -127(8) . . . . ?
C1 Fe1 C4 O4 5(8) . . . . ?
C2 Fe1 C4 O4 102(8) . . . . ?
In2 Fe1 C4 O4 -77(8) . . . . ?
In1 Fe1 C4 O4 -171(8) . . . . ?
C4 Fe1 In1 Cl1 146.33(13) . . . . ?
C3 Fe1 In1 Cl1 -17.32(11) . . . . ?
C1 Fe1 In1 Cl1 82.6(17) . . . . ?
C2 Fe1 In1 Cl1 -113.80(14) . . . . ?
In2 Fe1 In1 Cl1 64.71(3) . . . . ?
C4 Fe1 In1 Cl2 16.88(13) . . . . ?
C3 Fe1 In1 Cl2 -146.76(11) . . . . ?
C1 Fe1 In1 Cl2 -46.9(17) . . . . ?
C2 Fe1 In1 Cl2 116.75(14) . . . . ?
In2 Fe1 In1 Cl2 -64.74(4) . . . . ?
C4 Fe1 In1 Cl3 -99.69(13) . . . . ?
C3 Fe1 In1 Cl3 96.67(11) . . . . ?
C1 Fe1 In1 Cl3 -163.4(17) . . . . ?
C2 Fe1 In1 Cl3 0.18(14) . . . . ?
In2 Fe1 In1 Cl3 178.69(3) . . . . ?
C4 Fe1 In2 Cl6 -77.38(13) . . . . ?
C3 Fe1 In2 Cl6 84.64(11) . . . . ?
C1 Fe1 In2 Cl6 -175.13(13) . . . . ?
C2 Fe1 In2 Cl6 132(4) . . . . ?
In1 Fe1 In2 Cl6 3.50(4) . . . . ?
C4 Fe1 In2 Cl4 159.31(12) . . . . ?
C3 Fe1 In2 Cl4 -38.67(11) . . . . ?
C1 Fe1 In2 Cl4 61.55(13) . . . . ?
C2 Fe1 In2 Cl4 9(4) . . . . ?
In1 Fe1 In2 Cl4 -119.82(3) . . . . ?
C4 Fe1 In2 Cl5 43.95(13) . . . . ?
C3 Fe1 In2 Cl5 -154.04(11) . . . . ?
C1 Fe1 In2 Cl5 -53.81(13) . . . . ?
C2 Fe1 In2 Cl5 -106(4) . . . . ?
In1 Fe1 In2 Cl5 124.82(3) . . . . ?
N2 Fe2 N1 C5 6(4) . . . . ?
N4 Fe2 N1 C5 131.4(12) . . . . ?
N3 Fe2 N1 C5 35.0(12) . . . . ?
N6 Fe2 N1 C5 -51.6(12) . . . . ?
N5 Fe2 N1 C5 -140.4(12) . . . . ?
Fe2 N1 C5 C6 146(16) . . . . ?
N1 Fe2 N2 C7 -132(6) . . . . ?
N4 Fe2 N2 C7 102(6) . . . . ?
N3 Fe2 N2 C7 -161(6) . . . . ?
N6 Fe2 N2 C7 -75(6) . . . . ?
N5 Fe2 N2 C7 14(6) . . . . ?
Fe2 N2 C7 C8 -127(17) . . . . ?
N2 Fe2 N3 C9 116.4(12) . . . . ?
N1 Fe2 N3 C9 -62.3(12) . . . . ?
N4 Fe2 N3 C9 -157.1(12) . . . . ?
N6 Fe2 N3 C9 24.3(12) . . . . ?
N5 Fe2 N3 C9 -10(2) . . . . ?
Fe2 N3 C9 C10 -103(37) . . . . ?
N2 Fe2 N4 C11 -32.5(12) . . . . ?
N1 Fe2 N4 C11 149.8(12) . . . . ?
N3 Fe2 N4 C11 -125.1(12) . . . . ?
N6 Fe2 N4 C11 31(3) . . . . ?
N5 Fe2 N4 C11 58.0(12) . . . . ?
Fe2 N4 C11 C12 55(18) . . . . ?
N2 Fe2 N5 C13 -42(5) . . . . ?
N1 Fe2 N5 C13 137(5) . . . . ?
N4 Fe2 N5 C13 -128(5) . . . . ?
N3 Fe2 N5 C13 84(5) . . . . ?
N6 Fe2 N5 C13 50(5) . . . . ?
Fe2 N5 C13 C14 -150(41) . . . . ?
N2 Fe2 N6 C15 -152.0(15) . . . . ?
N1 Fe2 N6 C15 25.7(15) . . . . ?
N4 Fe2 N6 C15 145(2) . . . . ?
N3 Fe2 N6 C15 -59.0(15) . . . . ?
N5 Fe2 N6 C15 117.8(15) . . . . ?
Fe2 N6 C15 C16 -44(27) . . . . ?

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ITM-441
_database_code_depnum_ccdc_archive 'CCDC 1403940'
_audit_update_record             
;
2015-05-30 deposited with the CCDC.
2015-12-11 downloaded from the CCDC.
;


# CHEMICAL DATA
_chemical_formula_moiety         'C4 Br6 Fe In2 O4, C12 H18 Fe N6'
_chemical_formula_sum            'C16 H18 Br6 Fe2 In2 N6 O4'
_chemical_formula_weight         1179.16

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In -0.7276 1.3100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'


# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/n
_symmetry_Int_Tables_number      14

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                   24.0932(7)
_cell_length_b                   11.7087(3)
_cell_length_c                   25.1339(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.6994(16)
_cell_angle_gamma                90.00
_cell_volume                     7075.5(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    13008
_cell_measurement_theta_min      2.0769
_cell_measurement_theta_max      27.4816

_exptl_crystal_preparation       
'mounted on the CryoLoop with Palaton oil and placed in N2 stream at 200(2) K'
_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.214
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4384
_exptl_absorpt_coefficient_mu    8.896
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.1083
_exptl_absorpt_correction_T_max  0.4149
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_special_details           ?


# EXPERIMENTAL DATA
_diffrn_radiation_wavelength     0.71070
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_detector       CCD
_diffrn_measurement_method       'ω and φ'
_diffrn_measurement_device       'Mercury CCD (2x2 bin mode)'
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_device_details 'AFC7: Eulerian 3-circle'
_diffrn_detector_area_resol_mean 7.32
_diffrn_ambient_temperature      200(2)
_diffrn_source_power             15.0000
_diffrn_source_voltage           60.0000
_diffrn_source_current           250.0000

_diffrn_reflns_number            43522
_diffrn_reflns_av_R_equivalents  0.0515
_diffrn_reflns_av_sigmaI/netI    0.0471
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_min         2.08
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994

_diffrn_measurement_details      
;
scan:
	Number of images: 600
	           Slice: -80.0000 - 100.000
	     Image width: 0.3000
	        Exp time: 3.0000
	   Rotation axis: Phi
	           Omega: 0.0000
	             Chi: 0.0000
	             Phi: 0.0000
	             XTD: 55.2750
	          2theta: 24.7778
scan:
	Number of images: 200
	           Slice: -15.0000 - 45.0000
	     Image width: 0.3000
	        Exp time: 3.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 90.0000
	             Phi: 0.0000
	             XTD: 55.2750
	          2theta: 24.7778
scan:
	Number of images: 200
	           Slice: -15.0000 - 45.0000
	     Image width: 0.3000
	        Exp time: 3.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 90.0000
	             Phi: 90.0000
	             XTD: 55.2750
	          2theta: 24.7778
scan:
	Number of images: 200
	           Slice: -15.0000 - 45.0000
	     Image width: 0.3000
	        Exp time: 3.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 90.0000
	             Phi: 180.0000
	             XTD: 55.2750
	          2theta: 24.7778
scan:
	Number of images: 200
	           Slice: -15.0000 - 45.0000
	     Image width: 0.3000
	        Exp time: 3.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 90.0000
	             Phi: 270.0000
	             XTD: 55.2750
	          2theta: 24.7778

;


# REFINEMENT DATA
_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. 
;
_reflns_number_total             12366
_reflns_number_gt                9984
_reflns_threshold_expression     >2sigma(I)
_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)+(0.0779P)²+32.4877P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         12366
_refine_ls_number_parameters     661
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0686
_refine_ls_R_factor_gt           0.0556
_refine_ls_wR_factor_ref         0.1539
_refine_ls_wR_factor_gt          0.1434
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

_refine_diff_density_max         3.290
_refine_diff_density_min         -2.637
_refine_diff_density_rms         0.179

_computing_data_collection       'CrystalClear (Rigaku, 2001)'
_computing_cell_refinement       'CrystalClear (Rigaku, 2001)'
_computing_data_reduction        'CrystalClear (Rigaku, 2001)'
_computing_structure_solution    'SIR97 (Altomare et al.,  1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Yadokari-XG (Wakita, Nemoto et al., 2009)'
_computing_publication_material  'Yadokari-XG (Wakita, Nemoto et al., 2009)'



# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
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 0.49140(4) 0.24622(8) 0.03144(4) 0.0275(2) Uani 1 1 d . . .
C1 C 0.5540(3) 0.1931(7) 0.0641(3) 0.0369(17) Uani 1 1 d . . .
O1 O 0.5952(3) 0.1605(6) 0.0826(3) 0.0630(18) Uani 1 1 d . . .
C2 C 0.5208(4) 0.2575(7) -0.0331(3) 0.0413(19) Uani 1 1 d . . .
O2 O 0.5418(3) 0.2570(5) -0.0716(3) 0.0578(17) Uani 1 1 d . . .
C3 C 0.4984(3) 0.3942(6) 0.0519(3) 0.0305(15) Uani 1 1 d . . .
O3 O 0.5040(2) 0.4858(5) 0.0646(2) 0.0428(13) Uani 1 1 d . . .
C4 C 0.4565(3) 0.1134(6) 0.0170(3) 0.0356(17) Uani 1 1 d . . .
O4 O 0.4373(3) 0.0275(5) 0.0074(3) 0.0583(17) Uani 1 1 d . . .
In1 In 0.39669(2) 0.31887(4) -0.01155(2) 0.03226(14) Uani 1 1 d . . .
Br1 Br 0.36477(4) 0.52024(7) 0.00940(4) 0.0484(2) Uani 1 1 d . . .
Br2 Br 0.31146(4) 0.19857(9) 0.00624(4) 0.0550(2) Uani 1 1 d . . .
Br3 Br 0.39113(4) 0.30819(9) -0.11371(3) 0.0520(2) Uani 1 1 d . . .
In2 In 0.45364(2) 0.22473(5) 0.12502(2) 0.03707(15) Uani 1 1 d . . .
Br4 Br 0.37078(4) 0.33429(10) 0.15735(4) 0.0642(3) Uani 1 1 d . . .
Br5 Br 0.52714(5) 0.29241(12) 0.19580(4) 0.0760(3) Uani 1 1 d . . .
Br6 Br 0.43402(6) 0.01925(9) 0.14976(5) 0.0788(4) Uani 1 1 d . . .
Fe2 Fe 0.96575(5) 0.24179(9) 0.01357(4) 0.0359(3) Uani 1 1 d . . .
C5 C 0.9299(4) 0.1956(9) -0.0476(4) 0.058(3) Uani 1 1 d . . .
O5 O 0.9089(4) 0.1686(9) -0.0873(3) 0.091(3) Uani 1 1 d . . .
C6 C 1.0321(4) 0.2591(7) -0.0146(4) 0.046(2) Uani 1 1 d . . .
O6 O 1.0736(3) 0.2669(6) -0.0333(3) 0.068(2) Uani 1 1 d . . .
C7 C 0.9809(4) 0.1060(7) 0.0435(4) 0.050(2) Uani 1 1 d . . .
O7 O 0.9922(4) 0.0189(6) 0.0613(3) 0.079(2) Uani 1 1 d . . .
C8 C 0.9433(4) 0.3875(7) 0.0091(4) 0.048(2) Uani 1 1 d . . .
O8 O 0.9288(3) 0.4800(6) 0.0034(3) 0.0644(18) Uani 1 1 d . . .
In3 In 1.00978(3) 0.30890(5) 0.10481(2) 0.04523(17) Uani 1 1 d . . .
Br7 Br 0.99572(4) 0.17796(9) 0.18427(4) 0.0559(3) Uani 1 1 d . . .
Br8 Br 0.98665(8) 0.50893(10) 0.13691(5) 0.1008(5) Uani 1 1 d . . .
Br9 Br 1.11523(5) 0.30456(18) 0.10930(7) 0.1160(6) Uani 1 1 d . . .
In4 In 0.86997(3) 0.21081(5) 0.05263(3) 0.04894(18) Uani 1 1 d . . .
Br10 Br 0.84350(8) 0.00399(12) 0.06581(10) 0.1374(8) Uani 1 1 d . . .
Br11 Br 0.79435(5) 0.29039(15) -0.01280(6) 0.0987(5) Uani 1 1 d . . .
Br12 Br 0.84227(5) 0.30335(14) 0.13816(5) 0.0911(4) Uani 1 1 d . . .
Fe3 Fe 0.29063(5) 0.77909(10) 0.20522(5) 0.0415(3) Uani 1 1 d . . .
N1 N 0.2732(3) 0.7062(6) 0.2804(3) 0.0517(19) Uani 1 1 d . . .
C9 C 0.2627(4) 0.6687(7) 0.3198(4) 0.053(2) Uani 1 1 d . . .
C10 C 0.2498(6) 0.6217(9) 0.3709(5) 0.088(4) Uani 1 1 d . . .
H10A H 0.2801 0.5713 0.3841 0.132 Uiso 1 1 calc R . .
H10B H 0.2151 0.5779 0.3667 0.132 Uiso 1 1 calc R . .
H10C H 0.2455 0.6839 0.3964 0.132 Uiso 1 1 calc R . .
N2 N 0.3034(3) 0.8409(6) 0.1267(3) 0.0475(17) Uani 1 1 d . . .
C11 C 0.3138(4) 0.8559(7) 0.0842(4) 0.0444(19) Uani 1 1 d . . .
C12 C 0.3272(5) 0.8734(11) 0.0291(4) 0.078(3) Uani 1 1 d . . .
H12A H 0.3264 0.7999 0.0104 0.116 Uiso 1 1 calc R . .
H12B H 0.3644 0.9070 0.0284 0.116 Uiso 1 1 calc R . .
H12C H 0.2998 0.9251 0.0114 0.116 Uiso 1 1 calc R . .
N3 N 0.3719(3) 0.7023(6) 0.2035(3) 0.0488(18) Uani 1 1 d . . .
C13 C 0.4125(4) 0.6635(8) 0.1929(3) 0.047(2) Uani 1 1 d . . .
C14 C 0.4643(4) 0.6078(10) 0.1794(4) 0.064(3) Uani 1 1 d . . .
H14A H 0.4786 0.5607 0.2094 0.096 Uiso 1 1 calc R . .
H14B H 0.4919 0.6662 0.1718 0.096 Uiso 1 1 calc R . .
H14C H 0.4570 0.5595 0.1479 0.096 Uiso 1 1 calc R . .
N4 N 0.2582(3) 0.6273(7) 0.1664(3) 0.0518(18) Uani 1 1 d . . .
C15 C 0.2509(4) 0.5531(8) 0.1380(4) 0.046(2) Uani 1 1 d . . .
C16 C 0.2420(4) 0.4601(9) 0.1008(4) 0.063(3) Uani 1 1 d . . .
H16A H 0.2039 0.4633 0.0848 0.095 Uiso 1 1 calc R . .
H16B H 0.2479 0.3873 0.1196 0.095 Uiso 1 1 calc R . .
H16C H 0.2683 0.4664 0.0728 0.095 Uiso 1 1 calc R . .
N5 N 0.2091(3) 0.8608(7) 0.2013(3) 0.0537(19) Uani 1 1 d . . .
C17 C 0.1692(4) 0.9101(8) 0.2008(4) 0.052(2) Uani 1 1 d . . .
C18 C 0.1172(4) 0.9722(10) 0.2006(5) 0.075(3) Uani 1 1 d . . .
H18A H 0.0929 0.9362 0.2255 0.112 Uiso 1 1 calc R . .
H18B H 0.0989 0.9711 0.1646 0.112 Uiso 1 1 calc R . .
H18C H 0.1245 1.0515 0.2115 0.112 Uiso 1 1 calc R . .
N6 N 0.3257(3) 0.9274(6) 0.2435(3) 0.0495(18) Uani 1 1 d . . .
C19 C 0.3493(4) 1.0020(8) 0.2605(4) 0.047(2) Uani 1 1 d . . .
C20 C 0.3811(5) 1.0993(9) 0.2830(5) 0.073(3) Uani 1 1 d . . .
H20A H 0.3738 1.1081 0.3207 0.109 Uiso 1 1 calc R . .
H20B H 0.3698 1.1689 0.2635 0.109 Uiso 1 1 calc R . .
H20C H 0.4209 1.0859 0.2798 0.109 Uiso 1 1 calc R . .
Fe4 Fe 0.79952(5) 0.70228(10) 0.21224(5) 0.0392(3) Uani 1 1 d . . .
N7 N 0.8488(3) 0.5611(7) 0.2437(3) 0.0544(19) Uani 1 1 d . . .
C21 C 0.8828(4) 0.4966(8) 0.2548(4) 0.053(2) Uani 1 1 d . . .
C22 C 0.9252(6) 0.4129(12) 0.2691(5) 0.091(4) Uani 1 1 d . . .
H22A H 0.9363 0.4195 0.3072 0.137 Uiso 1 1 calc R . .
H22B H 0.9575 0.4261 0.2482 0.137 Uiso 1 1 calc R . .
H22C H 0.9104 0.3361 0.2616 0.137 Uiso 1 1 calc R . .
N8 N 0.7540(3) 0.8474(7) 0.1789(3) 0.0487(17) Uani 1 1 d . . .
C23 C 0.7316(4) 0.9141(8) 0.1544(4) 0.049(2) Uani 1 1 d . . .
C24 C 0.7013(5) 1.0019(10) 0.1220(4) 0.072(3) Uani 1 1 d . . .
H24A H 0.6736 0.9650 0.0974 0.108 Uiso 1 1 calc R . .
H24B H 0.7277 1.0448 0.1016 0.108 Uiso 1 1 calc R . .
H24C H 0.6826 1.0542 0.1455 0.108 Uiso 1 1 calc R . .
N9 N 0.7235(3) 0.6255(6) 0.2339(3) 0.0496(18) Uani 1 1 d . . .
C25 C 0.6818(4) 0.5946(7) 0.2449(4) 0.048(2) Uani 1 1 d . . .
C26 C 0.6278(4) 0.5562(9) 0.2593(5) 0.069(3) Uani 1 1 d . . .
H26A H 0.6319 0.4846 0.2793 0.104 Uiso 1 1 calc R . .
H26B H 0.6037 0.5436 0.2268 0.104 Uiso 1 1 calc R . .
H26C H 0.6111 0.6142 0.2813 0.104 Uiso 1 1 calc R . .
N10 N 0.8072(3) 0.7863(6) 0.2882(3) 0.0464(17) Uani 1 1 d . . .
C27 C 0.8091(4) 0.8314(7) 0.3283(3) 0.0437(19) Uani 1 1 d . . .
C28 C 0.8120(5) 0.8902(9) 0.3787(4) 0.073(3) Uani 1 1 d . . .
H28A H 0.8497 0.8836 0.3955 0.109 Uiso 1 1 calc R . .
H28B H 0.7854 0.8559 0.4020 0.109 Uiso 1 1 calc R . .
H28C H 0.8028 0.9709 0.3729 0.109 Uiso 1 1 calc R . .
N11 N 0.8761(3) 0.7746(6) 0.1882(3) 0.0468(17) Uani 1 1 d . . .
C29 C 0.9173(4) 0.7993(7) 0.1748(3) 0.0420(19) Uani 1 1 d . . .
C30 C 0.9717(5) 0.8352(9) 0.1580(4) 0.069(3) Uani 1 1 d . . .
H30A H 0.9674 0.8663 0.1217 0.104 Uiso 1 1 calc R . .
H30B H 0.9969 0.7694 0.1585 0.104 Uiso 1 1 calc R . .
H30C H 0.9872 0.8940 0.1823 0.104 Uiso 1 1 calc R . .
N12 N 0.7923(3) 0.6312(7) 0.1338(3) 0.0541(19) Uani 1 1 d . . .
C31 C 0.7970(4) 0.6150(9) 0.0911(4) 0.055(2) Uani 1 1 d . . .
C32 C 0.8015(5) 0.5931(14) 0.0347(4) 0.101(5) Uani 1 1 d . . .
H32A H 0.7649 0.5716 0.0183 0.152 Uiso 1 1 calc R . .
H32B H 0.8279 0.5308 0.0302 0.152 Uiso 1 1 calc R . .
H32C H 0.8146 0.6622 0.0174 0.152 Uiso 1 1 calc R . .




# MOLECULAR GEOMETRY
_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 C1 1.782(9) . ?
Fe1 C4 1.794(8) . ?
Fe1 C3 1.812(7) . ?
Fe1 C2 1.816(8) . ?
Fe1 In2 2.5883(10) . ?
Fe1 In1 2.6039(11) . ?
C1 O1 1.134(10) . ?
C2 O2 1.121(9) . ?
C3 O3 1.125(8) . ?
C4 O4 1.126(9) . ?
In1 Br1 2.5456(9) . ?
In1 Br2 2.5532(10) . ?
In1 Br3 2.5655(10) . ?
In2 Br6 2.5369(11) . ?
In2 Br4 2.5496(11) . ?
In2 Br5 2.5539(12) . ?
Fe2 C7 1.786(9) . ?
Fe2 C8 1.791(9) . ?
Fe2 C5 1.799(11) . ?
Fe2 C6 1.802(8) . ?
Fe2 In3 2.5861(13) . ?
Fe2 In4 2.5910(12) . ?
C5 O5 1.132(12) . ?
C6 O6 1.134(10) . ?
C7 O7 1.140(10) . ?
C8 O8 1.144(10) . ?
In3 Br9 2.5364(14) . ?
In3 Br8 2.5504(13) . ?
In3 Br7 2.5576(11) . ?
In4 Br10 2.5314(14) . ?
In4 Br12 2.5351(13) . ?
In4 Br11 2.5505(15) . ?
Fe3 N6 2.134(8) . ?
Fe3 N1 2.140(8) . ?
Fe3 N2 2.143(7) . ?
Fe3 N4 2.150(8) . ?
Fe3 N3 2.157(7) . ?
Fe3 N5 2.181(8) . ?
N1 C9 1.127(11) . ?
C9 C10 1.449(14) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
N2 C11 1.127(10) . ?
C11 C12 1.456(13) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
N3 C13 1.126(11) . ?
C13 C14 1.467(13) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
N4 C15 1.131(11) . ?
C15 C16 1.441(13) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
N5 C17 1.120(11) . ?
C17 C18 1.450(13) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
N6 C19 1.113(11) . ?
C19 C20 1.464(14) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
Fe4 N12 2.138(8) . ?
Fe4 N9 2.143(8) . ?
Fe4 N10 2.145(8) . ?
Fe4 N11 2.151(8) . ?
Fe4 N7 2.154(9) . ?
Fe4 N8 2.161(8) . ?
N7 C21 1.137(11) . ?
C21 C22 1.443(14) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
N8 C23 1.114(11) . ?
C23 C24 1.474(13) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
N9 C25 1.119(10) . ?
C25 C26 1.444(13) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
N10 C27 1.135(11) . ?
C27 C28 1.440(12) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
N11 C29 1.109(10) . ?
C29 C30 1.465(13) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
N12 C31 1.101(11) . ?
C31 C32 1.453(14) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Fe1 C4 99.4(4) . . ?
C1 Fe1 C3 98.2(3) . . ?
C4 Fe1 C3 156.9(3) . . ?
C1 Fe1 C2 93.9(4) . . ?
C4 Fe1 C2 95.0(3) . . ?
C3 Fe1 C2 98.6(3) . . ?
C1 Fe1 In2 83.4(2) . . ?
C4 Fe1 In2 85.0(2) . . ?
C3 Fe1 In2 82.3(2) . . ?
C2 Fe1 In2 177.3(3) . . ?
C1 Fe1 In1 176.6(3) . . ?
C4 Fe1 In1 79.2(2) . . ?
C3 Fe1 In1 82.4(2) . . ?
C2 Fe1 In1 89.3(3) . . ?
In2 Fe1 In1 93.38(3) . . ?
O1 C1 Fe1 176.7(7) . . ?
O2 C2 Fe1 174.2(8) . . ?
O3 C3 Fe1 178.5(6) . . ?
O4 C4 Fe1 176.3(6) . . ?
Br1 In1 Br2 102.57(4) . . ?
Br1 In1 Br3 104.79(4) . . ?
Br2 In1 Br3 99.08(4) . . ?
Br1 In1 Fe1 119.02(4) . . ?
Br2 In1 Fe1 116.12(4) . . ?
Br3 In1 Fe1 112.78(3) . . ?
Br6 In2 Br4 103.71(4) . . ?
Br6 In2 Br5 104.79(5) . . ?
Br4 In2 Br5 98.27(4) . . ?
Br6 In2 Fe1 113.38(4) . . ?
Br4 In2 Fe1 124.69(4) . . ?
Br5 In2 Fe1 109.53(4) . . ?
C7 Fe2 C8 157.9(4) . . ?
C7 Fe2 C5 99.5(5) . . ?
C8 Fe2 C5 96.1(5) . . ?
C7 Fe2 C6 95.9(4) . . ?
C8 Fe2 C6 98.0(4) . . ?
C5 Fe2 C6 95.0(4) . . ?
C7 Fe2 In3 80.6(3) . . ?
C8 Fe2 In3 82.6(3) . . ?
C5 Fe2 In3 175.5(3) . . ?
C6 Fe2 In3 89.4(3) . . ?
C7 Fe2 In4 83.0(3) . . ?
C8 Fe2 In4 83.4(3) . . ?
C5 Fe2 In4 83.8(3) . . ?
C6 Fe2 In4 178.2(3) . . ?
In3 Fe2 In4 91.77(4) . . ?
O5 C5 Fe2 177.2(10) . . ?
O6 C6 Fe2 177.7(9) . . ?
O7 C7 Fe2 177.3(8) . . ?
O8 C8 Fe2 176.4(8) . . ?
Br9 In3 Br8 104.06(7) . . ?
Br9 In3 Br7 97.81(5) . . ?
Br8 In3 Br7 105.12(5) . . ?
Br9 In3 Fe2 112.69(5) . . ?
Br8 In3 Fe2 118.30(5) . . ?
Br7 In3 Fe2 116.29(4) . . ?
Br10 In4 Br12 102.45(7) . . ?
Br10 In4 Br11 104.98(7) . . ?
Br12 In4 Br11 100.05(5) . . ?
Br10 In4 Fe2 114.94(5) . . ?
Br12 In4 Fe2 123.44(5) . . ?
Br11 In4 Fe2 108.73(5) . . ?
N6 Fe3 N1 91.2(3) . . ?
N6 Fe3 N2 93.7(3) . . ?
N1 Fe3 N2 175.0(3) . . ?
N6 Fe3 N4 177.9(3) . . ?
N1 Fe3 N4 89.2(3) . . ?
N2 Fe3 N4 86.0(3) . . ?
N6 Fe3 N3 90.8(3) . . ?
N1 Fe3 N3 94.7(3) . . ?
N2 Fe3 N3 86.4(3) . . ?
N4 Fe3 N3 87.1(3) . . ?
N6 Fe3 N5 89.6(3) . . ?
N1 Fe3 N5 89.3(3) . . ?
N2 Fe3 N5 89.5(3) . . ?
N4 Fe3 N5 92.4(3) . . ?
N3 Fe3 N5 176.0(3) . . ?
C9 N1 Fe3 178.3(8) . . ?
N1 C9 C10 179.1(13) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C11 N2 Fe3 168.5(7) . . ?
N2 C11 C12 179.1(10) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C13 N3 Fe3 167.6(7) . . ?
N3 C13 C14 177.5(10) . . ?
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 . . ?
C15 N4 Fe3 163.5(7) . . ?
N4 C15 C16 178.6(10) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C17 N5 Fe3 174.6(8) . . ?
N5 C17 C18 179.1(11) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C19 N6 Fe3 172.0(7) . . ?
N6 C19 C20 179.2(11) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N12 Fe4 N9 92.9(3) . . ?
N12 Fe4 N10 175.6(3) . . ?
N9 Fe4 N10 89.5(3) . . ?
N12 Fe4 N11 85.1(3) . . ?
N9 Fe4 N11 177.9(3) . . ?
N10 Fe4 N11 92.5(3) . . ?
N12 Fe4 N7 92.8(3) . . ?
N9 Fe4 N7 92.6(3) . . ?
N10 Fe4 N7 90.7(3) . . ?
N11 Fe4 N7 86.7(3) . . ?
N12 Fe4 N8 86.5(3) . . ?
N9 Fe4 N8 90.4(3) . . ?
N10 Fe4 N8 89.8(3) . . ?
N11 Fe4 N8 90.3(3) . . ?
N7 Fe4 N8 177.0(3) . . ?
C21 N7 Fe4 166.3(8) . . ?
N7 C21 C22 178.8(12) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C23 N8 Fe4 169.2(7) . . ?
N8 C23 C24 179.5(11) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C25 N9 Fe4 174.0(7) . . ?
N9 C25 C26 179.3(10) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C27 N10 Fe4 177.4(7) . . ?
N10 C27 C28 179.0(11) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C29 N11 Fe4 171.9(7) . . ?
N11 C29 C30 178.2(10) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C31 N12 Fe4 163.2(8) . . ?
N12 C31 C32 178.3(11) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4 Fe1 C1 O1 104(13) . . . . ?
C3 Fe1 C1 O1 -91(13) . . . . ?
C2 Fe1 C1 O1 8(13) . . . . ?
In2 Fe1 C1 O1 -172(13) . . . . ?
In1 Fe1 C1 O1 169(10) . . . . ?
C1 Fe1 C2 O2 31(8) . . . . ?
C4 Fe1 C2 O2 -69(8) . . . . ?
C3 Fe1 C2 O2 129(8) . . . . ?
In2 Fe1 C2 O2 20(13) . . . . ?
In1 Fe1 C2 O2 -148(8) . . . . ?
C1 Fe1 C3 O3 32(24) . . . . ?
C4 Fe1 C3 O3 171(100) . . . . ?
C2 Fe1 C3 O3 -63(24) . . . . ?
In2 Fe1 C3 O3 114(24) . . . . ?
In1 Fe1 C3 O3 -151(24) . . . . ?
C1 Fe1 C4 O4 -37(12) . . . . ?
C3 Fe1 C4 O4 -176(100) . . . . ?
C2 Fe1 C4 O4 58(12) . . . . ?
In2 Fe1 C4 O4 -119(12) . . . . ?
In1 Fe1 C4 O4 146(12) . . . . ?
C1 Fe1 In1 Br1 92(4) . . . . ?
C4 Fe1 In1 Br1 157.2(2) . . . . ?
C3 Fe1 In1 Br1 -8.8(2) . . . . ?
C2 Fe1 In1 Br1 -107.5(3) . . . . ?
In2 Fe1 In1 Br1 73.01(4) . . . . ?
C1 Fe1 In1 Br2 -31(4) . . . . ?
C4 Fe1 In1 Br2 33.9(2) . . . . ?
C3 Fe1 In1 Br2 -132.1(2) . . . . ?
C2 Fe1 In1 Br2 129.1(3) . . . . ?
In2 Fe1 In1 Br2 -50.30(5) . . . . ?
C1 Fe1 In1 Br3 -145(4) . . . . ?
C4 Fe1 In1 Br3 -79.4(2) . . . . ?
C3 Fe1 In1 Br3 114.5(2) . . . . ?
C2 Fe1 In1 Br3 15.8(3) . . . . ?
In2 Fe1 In1 Br3 -163.66(4) . . . . ?
C1 Fe1 In2 Br6 -75.2(3) . . . . ?
C4 Fe1 In2 Br6 24.8(2) . . . . ?
C3 Fe1 In2 Br6 -174.5(2) . . . . ?
C2 Fe1 In2 Br6 -65(6) . . . . ?
In1 Fe1 In2 Br6 103.64(5) . . . . ?
C1 Fe1 In2 Br4 156.9(2) . . . . ?
C4 Fe1 In2 Br4 -103.0(2) . . . . ?
C3 Fe1 In2 Br4 57.7(2) . . . . ?
C2 Fe1 In2 Br4 168(6) . . . . ?
In1 Fe1 In2 Br4 -24.18(6) . . . . ?
C1 Fe1 In2 Br5 41.4(3) . . . . ?
C4 Fe1 In2 Br5 141.5(2) . . . . ?
C3 Fe1 In2 Br5 -57.8(2) . . . . ?
C2 Fe1 In2 Br5 52(6) . . . . ?
In1 Fe1 In2 Br5 -139.72(4) . . . . ?
C7 Fe2 C5 O5 -119(22) . . . . ?
C8 Fe2 C5 O5 76(22) . . . . ?
C6 Fe2 C5 O5 -22(22) . . . . ?
In3 Fe2 C5 O5 150(19) . . . . ?
In4 Fe2 C5 O5 159(22) . . . . ?
C7 Fe2 C6 O6 62(23) . . . . ?
C8 Fe2 C6 O6 -135(23) . . . . ?
C5 Fe2 C6 O6 -38(23) . . . . ?
In3 Fe2 C6 O6 143(23) . . . . ?
In4 Fe2 C6 O6 9(31) . . . . ?
C8 Fe2 C7 O7 -145(22) . . . . ?
C5 Fe2 C7 O7 80(23) . . . . ?
C6 Fe2 C7 O7 -16(23) . . . . ?
In3 Fe2 C7 O7 -105(23) . . . . ?
In4 Fe2 C7 O7 162(23) . . . . ?
C7 Fe2 C8 O8 -164(12) . . . . ?
C5 Fe2 C8 O8 -29(13) . . . . ?
C6 Fe2 C8 O8 67(13) . . . . ?
In3 Fe2 C8 O8 156(13) . . . . ?
In4 Fe2 C8 O8 -112(13) . . . . ?
C7 Fe2 In3 Br9 80.5(3) . . . . ?
C8 Fe2 In3 Br9 -113.8(3) . . . . ?
C5 Fe2 In3 Br9 173(4) . . . . ?
C6 Fe2 In3 Br9 -15.6(3) . . . . ?
In4 Fe2 In3 Br9 163.13(6) . . . . ?
C7 Fe2 In3 Br8 -157.9(3) . . . . ?
C8 Fe2 In3 Br8 7.8(3) . . . . ?
C5 Fe2 In3 Br8 -66(4) . . . . ?
C6 Fe2 In3 Br8 106.0(3) . . . . ?
In4 Fe2 In3 Br8 -75.25(6) . . . . ?
C7 Fe2 In3 Br7 -31.3(3) . . . . ?
C8 Fe2 In3 Br7 134.4(3) . . . . ?
C5 Fe2 In3 Br7 61(4) . . . . ?
C6 Fe2 In3 Br7 -127.4(3) . . . . ?
In4 Fe2 In3 Br7 51.36(5) . . . . ?
C7 Fe2 In4 Br10 -26.0(3) . . . . ?
C8 Fe2 In4 Br10 171.4(3) . . . . ?
C5 Fe2 In4 Br10 74.5(3) . . . . ?
C6 Fe2 In4 Br10 28(10) . . . . ?
In3 Fe2 In4 Br10 -106.27(8) . . . . ?
C7 Fe2 In4 Br12 100.3(3) . . . . ?
C8 Fe2 In4 Br12 -62.3(3) . . . . ?
C5 Fe2 In4 Br12 -159.2(3) . . . . ?
C6 Fe2 In4 Br12 154(10) . . . . ?
In3 Fe2 In4 Br12 20.03(6) . . . . ?
C7 Fe2 In4 Br11 -143.3(3) . . . . ?
C8 Fe2 In4 Br11 54.1(3) . . . . ?
C5 Fe2 In4 Br11 -42.8(3) . . . . ?
C6 Fe2 In4 Br11 -90(10) . . . . ?
In3 Fe2 In4 Br11 136.43(5) . . . . ?
N6 Fe3 N1 C9 100(27) . . . . ?
N2 Fe3 N1 C9 -66(28) . . . . ?
N4 Fe3 N1 C9 -82(27) . . . . ?
N3 Fe3 N1 C9 -169(27) . . . . ?
N5 Fe3 N1 C9 11(27) . . . . ?
Fe3 N1 C9 C10 -121(83) . . . . ?
N6 Fe3 N2 C11 131(4) . . . . ?
N1 Fe3 N2 C11 -63(6) . . . . ?
N4 Fe3 N2 C11 -47(4) . . . . ?
N3 Fe3 N2 C11 40(4) . . . . ?
N5 Fe3 N2 C11 -139(4) . . . . ?
Fe3 N2 C11 C12 29(66) . . . . ?
N6 Fe3 N3 C13 -116(4) . . . . ?
N1 Fe3 N3 C13 152(4) . . . . ?
N2 Fe3 N3 C13 -23(4) . . . . ?
N4 Fe3 N3 C13 63(4) . . . . ?
N5 Fe3 N3 C13 -20(7) . . . . ?
Fe3 N3 C13 C14 -95(22) . . . . ?
N6 Fe3 N4 C15 -46(9) . . . . ?
N1 Fe3 N4 C15 -145(3) . . . . ?
N2 Fe3 N4 C15 36(3) . . . . ?
N3 Fe3 N4 C15 -50(3) . . . . ?
N5 Fe3 N4 C15 126(3) . . . . ?
Fe3 N4 C15 C16 -30(50) . . . . ?
N6 Fe3 N5 C17 5(9) . . . . ?
N1 Fe3 N5 C17 96(9) . . . . ?
N2 Fe3 N5 C17 -89(9) . . . . ?
N4 Fe3 N5 C17 -175(9) . . . . ?
N3 Fe3 N5 C17 -92(10) . . . . ?
Fe3 N5 C17 C18 -135(73) . . . . ?
N1 Fe3 N6 C19 124(6) . . . . ?
N2 Fe3 N6 C19 -57(6) . . . . ?
N4 Fe3 N6 C19 25(12) . . . . ?
N3 Fe3 N6 C19 30(6) . . . . ?
N5 Fe3 N6 C19 -146(6) . . . . ?
Fe3 N6 C19 C20 -42(79) . . . . ?
N12 Fe4 N7 C21 74(3) . . . . ?
N9 Fe4 N7 C21 167(3) . . . . ?
N10 Fe4 N7 C21 -103(3) . . . . ?
N11 Fe4 N7 C21 -11(3) . . . . ?
N8 Fe4 N7 C21 -4(8) . . . . ?
Fe4 N7 C21 C22 -152(49) . . . . ?
N12 Fe4 N8 C23 -8(4) . . . . ?
N9 Fe4 N8 C23 -101(4) . . . . ?
N10 Fe4 N8 C23 170(4) . . . . ?
N11 Fe4 N8 C23 77(4) . . . . ?
N7 Fe4 N8 C23 71(8) . . . . ?
Fe4 N8 C23 C24 92(100) . . . . ?
N12 Fe4 N9 C25 -107(7) . . . . ?
N10 Fe4 N9 C25 70(7) . . . . ?
N11 Fe4 N9 C25 -129(9) . . . . ?
N7 Fe4 N9 C25 160(7) . . . . ?
N8 Fe4 N9 C25 -20(7) . . . . ?
Fe4 N9 C25 C26 -16(95) . . . . ?
N12 Fe4 N10 C27 87(16) . . . . ?
N9 Fe4 N10 C27 -37(16) . . . . ?
N11 Fe4 N10 C27 143(16) . . . . ?
N7 Fe4 N10 C27 -130(16) . . . . ?
N8 Fe4 N10 C27 53(16) . . . . ?
Fe4 N10 C27 C28 -109(68) . . . . ?
N12 Fe4 N11 C29 -58(5) . . . . ?
N9 Fe4 N11 C29 -36(11) . . . . ?
N10 Fe4 N11 C29 125(5) . . . . ?
N7 Fe4 N11 C29 35(5) . . . . ?
N8 Fe4 N11 C29 -145(5) . . . . ?
Fe4 N11 C29 C30 -159(32) . . . . ?
N9 Fe4 N12 C31 159(3) . . . . ?
N10 Fe4 N12 C31 35(6) . . . . ?
N11 Fe4 N12 C31 -21(3) . . . . ?
N7 Fe4 N12 C31 -108(3) . . . . ?
N8 Fe4 N12 C31 69(3) . . . . ?
Fe4 N12 C31 C32 -136(42) . . . . ?

_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ITM423
_database_code_depnum_ccdc_archive 'CCDC 1403941'
_audit_update_record             
;
2015-05-30 deposited with the CCDC.
2015-12-11 downloaded from the CCDC.
;


# CHEMICAL DATA
_chemical_formula_moiety         'C12 H18 Fe N6, C4 Fe I6 In2 O4'
_chemical_formula_sum            'C16 H18 Fe2 I6 In2 N6 O4'
_chemical_formula_weight         1461.10

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In -0.7276 1.3100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'


# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14

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                   13.7811(16)
_cell_length_b                   11.8004(14)
_cell_length_c                   23.661(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.9235(17)
_cell_angle_gamma                90.00
_cell_volume                     3845.7(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    10248
_cell_measurement_theta_min      2.4129
_cell_measurement_theta_max      27.4623

_exptl_crystal_preparation       
'mounted on the CryoLoop with Palaton oil and placed in N2 stream at 200(2) K'
_exptl_crystal_description       Platelet
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.524
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2624
_exptl_absorpt_coefficient_mu    6.767
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.3925
_exptl_absorpt_correction_T_max  0.4301
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_special_details           ?


# EXPERIMENTAL DATA
_diffrn_radiation_wavelength     0.71070
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_detector       CCD
_diffrn_measurement_method       'ω and φ'
_diffrn_measurement_device       'Mercury CCD (2x2 bin mode)'
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_device_details 'AFC7: Eulerian 3-circle'
_diffrn_detector_area_resol_mean 7.32
_diffrn_ambient_temperature      200(2)
_diffrn_source_power             15.0000
_diffrn_source_voltage           60.0000
_diffrn_source_current           250.0000

_diffrn_reflns_number            29054
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_sigmaI/netI    0.0329
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_min         2.23
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_full        27.47
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.984

_diffrn_measurement_details      
;
scan:
	Number of images: 600
	           Slice: -80.0000 - 100.000
	     Image width: 0.3000
	        Exp time: 5.0000
	   Rotation axis: Phi
	           Omega: 0.0000
	             Chi: 0.0000
	             Phi: 0.0000
	             XTD: 45.1719
	          2theta: 19.7742
scan:
	Number of images: 160
	           Slice: -20.0000 - 28.0000
	     Image width: 0.3000
	        Exp time: 5.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 90.0000
	             Phi: 0.0000
	             XTD: 45.1719
	          2theta: 19.7742
scan:
	Number of images: 160
	           Slice: -20.0000 - 28.0000
	     Image width: 0.3000
	        Exp time: 5.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 90.0000
	             Phi: 90.0000
	             XTD: 45.1719
	          2theta: 19.7742
scan:
	Number of images: 160
	           Slice: -20.0000 - 28.0000
	     Image width: 0.3000
	        Exp time: 5.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 90.0000
	             Phi: 180.0000
	             XTD: 45.1719
	          2theta: 19.7742
scan:
	Number of images: 160
	           Slice: -20.0000 - 28.0000
	     Image width: 0.3000
	        Exp time: 5.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 90.0000
	             Phi: 270.0000
	             XTD: 45.1719
	          2theta: 19.7742

;


# REFINEMENT DATA
_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. 
;
_reflns_number_total             8679
_reflns_number_gt                7378
_reflns_threshold_expression     >2sigma(I)
_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)+(0.0387P)²+8.2211P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         8679
_refine_ls_number_parameters     331
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0454
_refine_ls_R_factor_gt           0.0365
_refine_ls_wR_factor_ref         0.0884
_refine_ls_wR_factor_gt          0.0830
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

_refine_diff_density_max         2.264
_refine_diff_density_min         -1.958
_refine_diff_density_rms         0.144

_computing_data_collection       'CrystalClear (Rigaku, 2001)'
_computing_cell_refinement       'CrystalClear (Rigaku, 2001)'
_computing_data_reduction        'CrystalClear (Rigaku, 2001)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Yadokari-XG (Wakita, Nemoto et al., 2009)'
_computing_publication_material  'Yadokari-XG (Wakita, Nemoto et al., 2009)'



# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
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 0.43725(4) 0.25789(5) 0.00992(3) 0.02455(13) Uani 1 1 d . . .
C1 C 0.5551(4) 0.2401(4) -0.0200(2) 0.0334(10) Uani 1 1 d . . .
O1 O 0.6273(3) 0.2339(3) -0.04181(17) 0.0484(9) Uani 1 1 d . . .
C2 C 0.3846(4) 0.3062(4) -0.0565(2) 0.0397(11) Uani 1 1 d . . .
O2 O 0.3562(3) 0.3359(4) -0.09958(18) 0.0634(12) Uani 1 1 d . . .
C3 C 0.4619(3) 0.3913(4) 0.04388(19) 0.0318(10) Uani 1 1 d . . .
O3 O 0.4793(3) 0.4775(3) 0.06420(16) 0.0441(9) Uani 1 1 d . . .
C4 C 0.3980(3) 0.1122(4) 0.00545(19) 0.0323(10) Uani 1 1 d . . .
O4 O 0.3737(3) 0.0208(3) 0.00098(16) 0.0446(9) Uani 1 1 d . . .
In1 In 0.26287(2) 0.28972(3) 0.045502(15) 0.03299(9) Uani 1 1 d . . .
I1 I 0.20162(3) 0.18229(6) 0.14105(2) 0.07848(17) Uani 1 1 d . . .
I2 I 0.12105(3) 0.21310(3) -0.032661(19) 0.05479(11) Uani 1 1 d . . .
I3 I 0.21100(3) 0.51398(4) 0.05447(2) 0.06703(14) Uani 1 1 d . . .
In2 In 0.51151(2) 0.19262(3) 0.108137(13) 0.02823(8) Uani 1 1 d . . .
I4 I 0.46545(3) 0.31506(3) 0.202970(14) 0.04500(10) Uani 1 1 d . . .
I5 I 0.71080(3) 0.23225(5) 0.112028(19) 0.06156(13) Uani 1 1 d . . .
I6 I 0.49559(4) -0.02679(3) 0.144750(16) 0.05855(13) Uani 1 1 d . . .
Fe2 Fe 0.91547(5) 0.24479(6) 0.28905(3) 0.03692(17) Uani 1 1 d . . .
N1 N 0.8877(3) 0.3172(4) 0.36996(19) 0.0416(10) Uani 1 1 d . . .
C5 C 0.8634(3) 0.3481(5) 0.4122(2) 0.0376(11) Uani 1 1 d . . .
C6 C 0.8357(5) 0.3878(7) 0.4674(3) 0.071(2) Uani 1 1 d . . .
H6A H 0.8246 0.3227 0.4920 0.106 Uiso 1 1 calc R . .
H6B H 0.7760 0.4326 0.4634 0.106 Uiso 1 1 calc R . .
H6C H 0.8877 0.4350 0.4840 0.106 Uiso 1 1 calc R . .
N2 N 0.9373(3) 0.1676(4) 0.20883(19) 0.0428(10) Uani 1 1 d . . .
C7 C 0.9449(4) 0.1238(5) 0.1663(2) 0.0411(11) Uani 1 1 d . . .
C8 C 0.9505(5) 0.0684(6) 0.1122(2) 0.0538(15) Uani 1 1 d . . .
H8A H 0.9924 0.0015 0.1160 0.081 Uiso 1 1 calc R . .
H8B H 0.9777 0.1209 0.0848 0.081 Uiso 1 1 calc R . .
H8C H 0.8854 0.0451 0.0991 0.081 Uiso 1 1 calc R . .
N3 N 1.0564(4) 0.3248(4) 0.2867(2) 0.0501(12) Uani 1 1 d . . .
C9 C 1.1333(4) 0.3566(5) 0.2875(3) 0.0551(16) Uani 1 1 d . . .
C10 C 1.2322(5) 0.3984(7) 0.2895(5) 0.107(4) Uani 1 1 d . . .
H10A H 1.2713 0.3538 0.3168 0.161 Uiso 1 1 calc R . .
H10B H 1.2327 0.4782 0.3011 0.161 Uiso 1 1 calc R . .
H10C H 1.2595 0.3917 0.2519 0.161 Uiso 1 1 calc R . .
N4 N 0.9830(4) 0.1023(4) 0.3314(2) 0.0488(11) Uani 1 1 d . . .
C11 C 1.0136(4) 0.0333(6) 0.3599(3) 0.0532(15) Uani 1 1 d . . .
C12 C 1.0525(6) -0.0547(8) 0.3975(4) 0.087(3) Uani 1 1 d . . .
H12A H 1.0774 -0.0201 0.4327 0.131 Uiso 1 1 calc R . .
H12B H 1.1052 -0.0946 0.3791 0.131 Uiso 1 1 calc R . .
H12C H 1.0009 -0.1086 0.4060 0.131 Uiso 1 1 calc R . .
N5 N 0.7724(3) 0.1717(4) 0.29366(19) 0.0455(11) Uani 1 1 d . . .
C13 C 0.6947(4) 0.1545(5) 0.3051(2) 0.0417(12) Uani 1 1 d . . .
C14 C 0.5952(4) 0.1356(5) 0.3211(3) 0.0557(15) Uani 1 1 d . . .
H14A H 0.5948 0.0897 0.3556 0.084 Uiso 1 1 calc R . .
H14B H 0.5598 0.0956 0.2905 0.084 Uiso 1 1 calc R . .
H14C H 0.5638 0.2086 0.3280 0.084 Uiso 1 1 calc R . .
N6 N 0.8432(4) 0.3898(4) 0.2506(2) 0.0475(11) Uani 1 1 d . . .
C15 C 0.7839(5) 0.4518(5) 0.2361(2) 0.0475(13) Uani 1 1 d . . .
C16 C 0.7069(6) 0.5279(6) 0.2169(3) 0.076(2) Uani 1 1 d . . .
H16A H 0.6873 0.5755 0.2485 0.114 Uiso 1 1 calc R . .
H16B H 0.6511 0.4836 0.2027 0.114 Uiso 1 1 calc R . .
H16C H 0.7303 0.5762 0.1865 0.114 Uiso 1 1 calc R . .




# MOLECULAR GEOMETRY
_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 C3 1.795(5) . ?
Fe1 C2 1.801(5) . ?
Fe1 C4 1.804(5) . ?
Fe1 C1 1.805(5) . ?
Fe1 In1 2.6001(7) . ?
Fe1 In2 2.6233(7) . ?
C1 O1 1.139(6) . ?
C2 O2 1.136(6) . ?
C3 O3 1.147(6) . ?
C4 O4 1.133(6) . ?
In1 I1 2.7493(6) . ?
In1 I3 2.7512(6) . ?
In1 I2 2.7956(5) . ?
In2 I6 2.7413(6) . ?
In2 I4 2.7607(5) . ?
In2 I5 2.7845(6) . ?
Fe2 N2 2.136(4) . ?
Fe2 N1 2.142(4) . ?
Fe2 N4 2.153(5) . ?
Fe2 N5 2.158(5) . ?
Fe2 N3 2.163(5) . ?
Fe2 N6 2.165(5) . ?
N1 C5 1.126(6) . ?
C5 C6 1.450(7) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
N2 C7 1.140(7) . ?
C7 C8 1.440(7) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
N3 C9 1.123(7) . ?
C9 C10 1.449(9) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
N4 C11 1.130(8) . ?
C11 C12 1.457(10) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
N5 C13 1.132(7) . ?
C13 C14 1.451(8) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
N6 C15 1.142(8) . ?
C15 C16 1.451(9) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 Fe1 C2 100.2(2) . . ?
C3 Fe1 C4 156.0(2) . . ?
C2 Fe1 C4 98.0(2) . . ?
C3 Fe1 C1 96.8(2) . . ?
C2 Fe1 C1 92.1(2) . . ?
C4 Fe1 C1 98.0(2) . . ?
C3 Fe1 In1 83.76(14) . . ?
C2 Fe1 In1 83.53(17) . . ?
C4 Fe1 In1 83.00(15) . . ?
C1 Fe1 In1 175.60(16) . . ?
C3 Fe1 In2 78.38(15) . . ?
C2 Fe1 In2 178.29(18) . . ?
C4 Fe1 In2 83.08(15) . . ?
C1 Fe1 In2 89.05(16) . . ?
In1 Fe1 In2 95.33(2) . . ?
O1 C1 Fe1 175.2(5) . . ?
O2 C2 Fe1 176.3(5) . . ?
O3 C3 Fe1 177.9(4) . . ?
O4 C4 Fe1 178.0(4) . . ?
Fe1 In1 I1 120.81(2) . . ?
Fe1 In1 I3 114.16(2) . . ?
I1 In1 I3 107.00(2) . . ?
Fe1 In1 I2 111.86(2) . . ?
I1 In1 I2 99.659(19) . . ?
I3 In1 I2 100.628(18) . . ?
Fe1 In2 I6 121.62(2) . . ?
Fe1 In2 I4 118.22(2) . . ?
I6 In2 I4 102.382(16) . . ?
Fe1 In2 I5 109.57(2) . . ?
I6 In2 I5 103.737(19) . . ?
I4 In2 I5 97.971(16) . . ?
N2 Fe2 N1 177.28(17) . . ?
N2 Fe2 N4 90.53(18) . . ?
N1 Fe2 N4 89.01(18) . . ?
N2 Fe2 N5 91.75(17) . . ?
N1 Fe2 N5 85.59(17) . . ?
N4 Fe2 N5 92.65(19) . . ?
N2 Fe2 N3 90.60(18) . . ?
N1 Fe2 N3 92.07(18) . . ?
N4 Fe2 N3 88.7(2) . . ?
N5 Fe2 N3 177.26(18) . . ?
N2 Fe2 N6 92.30(18) . . ?
N1 Fe2 N6 88.09(18) . . ?
N4 Fe2 N6 176.86(17) . . ?
N5 Fe2 N6 85.91(18) . . ?
N3 Fe2 N6 92.6(2) . . ?
C5 N1 Fe2 172.0(4) . . ?
N1 C5 C6 178.0(6) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C7 N2 Fe2 176.8(4) . . ?
N2 C7 C8 177.8(6) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C9 N3 Fe2 173.1(5) . . ?
N3 C9 C10 179.1(8) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C11 N4 Fe2 171.0(5) . . ?
N4 C11 C12 179.0(7) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C13 N5 Fe2 163.2(5) . . ?
N5 C13 C14 178.2(6) . . ?
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 . . ?
C15 N6 Fe2 161.5(5) . . ?
N6 C15 C16 178.3(7) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 Fe1 C1 O1 -82(5) . . . . ?
C2 Fe1 C1 O1 19(5) . . . . ?
C4 Fe1 C1 O1 117(5) . . . . ?
In1 Fe1 C1 O1 15(7) . . . . ?
In2 Fe1 C1 O1 -160(5) . . . . ?
C3 Fe1 C2 O2 99(8) . . . . ?
C4 Fe1 C2 O2 -97(8) . . . . ?
C1 Fe1 C2 O2 1(8) . . . . ?
In1 Fe1 C2 O2 -179(100) . . . . ?
In2 Fe1 C2 O2 133(7) . . . . ?
C2 Fe1 C3 O3 -57(14) . . . . ?
C4 Fe1 C3 O3 164(13) . . . . ?
C1 Fe1 C3 O3 37(14) . . . . ?
In1 Fe1 C3 O3 -139(14) . . . . ?
In2 Fe1 C3 O3 124(14) . . . . ?
C3 Fe1 C4 O4 174(100) . . . . ?
C2 Fe1 C4 O4 35(13) . . . . ?
C1 Fe1 C4 O4 -59(13) . . . . ?
In1 Fe1 C4 O4 117(13) . . . . ?
In2 Fe1 C4 O4 -147(13) . . . . ?
C3 Fe1 In1 I1 -100.16(15) . . . . ?
C2 Fe1 In1 I1 158.78(17) . . . . ?
C4 Fe1 In1 I1 59.83(15) . . . . ?
C1 Fe1 In1 I1 163(2) . . . . ?
In2 Fe1 In1 I1 -22.50(3) . . . . ?
C3 Fe1 In1 I3 29.67(15) . . . . ?
C2 Fe1 In1 I3 -71.38(17) . . . . ?
C4 Fe1 In1 I3 -170.33(15) . . . . ?
C1 Fe1 In1 I3 -68(2) . . . . ?
In2 Fe1 In1 I3 107.34(2) . . . . ?
C3 Fe1 In1 I2 143.11(15) . . . . ?
C2 Fe1 In1 I2 42.05(17) . . . . ?
C4 Fe1 In1 I2 -56.90(15) . . . . ?
C1 Fe1 In1 I2 46(2) . . . . ?
In2 Fe1 In1 I2 -139.23(2) . . . . ?
C3 Fe1 In2 I6 165.78(14) . . . . ?
C2 Fe1 In2 I6 131(6) . . . . ?
C4 Fe1 In2 I6 1.02(15) . . . . ?
C1 Fe1 In2 I6 -97.12(15) . . . . ?
In1 Fe1 In2 I6 83.28(3) . . . . ?
C3 Fe1 In2 I4 37.74(14) . . . . ?
C2 Fe1 In2 I4 3(6) . . . . ?
C4 Fe1 In2 I4 -127.02(15) . . . . ?
C1 Fe1 In2 I4 134.84(15) . . . . ?
In1 Fe1 In2 I4 -44.76(3) . . . . ?
C3 Fe1 In2 I5 -73.23(14) . . . . ?
C2 Fe1 In2 I5 -108(6) . . . . ?
C4 Fe1 In2 I5 122.01(15) . . . . ?
C1 Fe1 In2 I5 23.88(15) . . . . ?
In1 Fe1 In2 I5 -155.731(19) . . . . ?
N2 Fe2 N1 C5 -7(6) . . . . ?
N4 Fe2 N1 C5 -87(3) . . . . ?
N5 Fe2 N1 C5 5(3) . . . . ?
N3 Fe2 N1 C5 -176(3) . . . . ?
N6 Fe2 N1 C5 91(3) . . . . ?
Fe2 N1 C5 C6 143(16) . . . . ?
N1 Fe2 N2 C7 6(11) . . . . ?
N4 Fe2 N2 C7 87(9) . . . . ?
N5 Fe2 N2 C7 -6(9) . . . . ?
N3 Fe2 N2 C7 175(9) . . . . ?
N6 Fe2 N2 C7 -92(9) . . . . ?
Fe2 N2 C7 C8 31(23) . . . . ?
N2 Fe2 N3 C9 -84(4) . . . . ?
N1 Fe2 N3 C9 96(4) . . . . ?
N4 Fe2 N3 C9 7(4) . . . . ?
N5 Fe2 N3 C9 127(5) . . . . ?
N6 Fe2 N3 C9 -176(4) . . . . ?
Fe2 N3 C9 C10 -96(59) . . . . ?
N2 Fe2 N4 C11 -167(3) . . . . ?
N1 Fe2 N4 C11 11(3) . . . . ?
N5 Fe2 N4 C11 -75(3) . . . . ?
N3 Fe2 N4 C11 103(3) . . . . ?
N6 Fe2 N4 C11 -12(6) . . . . ?
Fe2 N4 C11 C12 -6(51) . . . . ?
N2 Fe2 N5 C13 -158.7(16) . . . . ?
N1 Fe2 N5 C13 21.8(16) . . . . ?
N4 Fe2 N5 C13 110.6(16) . . . . ?
N3 Fe2 N5 C13 -10(5) . . . . ?
N6 Fe2 N5 C13 -66.6(16) . . . . ?
Fe2 N5 C13 C14 -2(22) . . . . ?
N2 Fe2 N6 C15 106.1(15) . . . . ?
N1 Fe2 N6 C15 -71.2(15) . . . . ?
N4 Fe2 N6 C15 -48(4) . . . . ?
N5 Fe2 N6 C15 14.5(15) . . . . ?
N3 Fe2 N6 C15 -163.2(15) . . . . ?
Fe2 N6 C15 C16 -50(25) . . . . ?

_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
