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

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#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
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#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
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#  except for the purpose of generating routine backup copies
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data_1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            Fe6
_chemical_melting_point          ?
_chemical_formula_moiety         'C72 H48 Cl12 Fe6 N12'
_chemical_formula_sum            'C72 H48 Cl12 Fe6 N12'
_chemical_formula_weight         1841.72

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

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P-1   '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.0016(11)
_cell_length_b                   10.2378(11)
_cell_length_c                   19.241(2)
_cell_angle_alpha                80.0380(10)
_cell_angle_beta                 84.4460(10)
_cell_angle_gamma                61.9170(10)
_cell_volume                     1711.7(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9703
_cell_measurement_theta_min      2.3084
_cell_measurement_theta_max      27.6216

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.787
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             924
_exptl_absorpt_coefficient_mu    1.762
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.608
_exptl_absorpt_correction_T_max  0.703
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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            39581
_diffrn_reflns_av_R_equivalents  0.0183
_diffrn_reflns_av_unetI/netI     0.0141
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.15
_diffrn_reflns_theta_max         27.64
_reflns_number_total             7921
_reflns_number_gt                7246
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_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)+(0.0280P)²+3.6380P] 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         7921
_refine_ls_number_parameters     460
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0354
_refine_ls_wR_factor_ref         0.0883
_refine_ls_wR_factor_gt          0.0866
_refine_ls_goodness_of_fit_ref   1.148
_refine_ls_restrained_S_all      1.148
_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 0.32062(4) 0.25174(4) 0.614292(19) 0.01297(8) Uani 1 1 d . . .
Fe2 Fe 0.06878(4) 0.27092(4) 0.759851(18) 0.01075(8) Uani 1 1 d . . .
Fe3 Fe 0.11636(4) -0.00670(3) 0.918541(18) 0.01103(8) Uani 1 1 d . . .
Cl1 Cl 0.29201(8) 0.49033(7) 0.57421(4) 0.02413(14) Uani 1 1 d . . .
Cl2 Cl 0.33934(6) 0.20913(6) 0.74238(3) 0.01430(12) Uani 1 1 d . . .
Cl3 Cl 0.05592(6) 0.30923(6) 0.62549(3) 0.01486(12) Uani 1 1 d . . .
Cl4 Cl 0.10162(7) 0.01881(6) 0.78129(3) 0.01477(12) Uani 1 1 d . . .
Cl5 Cl 0.08280(7) 0.24706(6) 0.89543(3) 0.01340(11) Uani 1 1 d . . .
Cl6 Cl -0.14468(6) 0.04782(6) 0.94539(3) 0.01362(11) Uani 1 1 d . . .
N1 N 0.5670(2) 0.1499(2) 0.59483(11) 0.0149(4) Uani 1 1 d . . .
N2 N 0.3837(2) 0.0248(2) 0.59567(10) 0.0127(4) Uani 1 1 d . . .
N3 N 0.0025(2) 0.5078(2) 0.75227(10) 0.0125(4) Uani 1 1 d . . .
N4 N -0.1762(2) 0.3745(2) 0.75784(10) 0.0133(4) Uani 1 1 d . . .
N5 N 0.3632(2) -0.1079(2) 0.91450(10) 0.0129(4) Uani 1 1 d . . .
N6 N 0.1859(2) -0.2419(2) 0.91926(10) 0.0121(4) Uani 1 1 d . . .
C1 C 0.6560(3) 0.2141(3) 0.59426(14) 0.0208(5) Uani 1 1 d . . .
H1 H 0.6117 0.3141 0.6006 0.025 Uiso 1 1 calc R . .
C2 C 0.8136(3) 0.1377(4) 0.58454(15) 0.0258(6) Uani 1 1 d . . .
H2 H 0.8720 0.1864 0.5846 0.031 Uiso 1 1 calc R . .
C3 C 0.8807(3) -0.0098(3) 0.57492(15) 0.0257(6) Uani 1 1 d . . .
H3 H 0.9854 -0.0624 0.5694 0.031 Uiso 1 1 calc R . .
C4 C 0.7904(3) -0.0814(3) 0.57347(13) 0.0189(5) Uani 1 1 d . . .
C5 C 0.8500(3) -0.2345(3) 0.56280(14) 0.0238(6) Uani 1 1 d . . .
H5 H 0.9539 -0.2917 0.5565 0.029 Uiso 1 1 calc R . .
C6 C 0.7571(3) -0.2973(3) 0.56175(13) 0.0207(5) Uani 1 1 d . . .
H6 H 0.7980 -0.3962 0.5540 0.025 Uiso 1 1 calc R . .
C7 C 0.5966(3) -0.2128(3) 0.57252(12) 0.0163(5) Uani 1 1 d . . .
C8 C 0.4961(3) -0.2737(3) 0.57405(13) 0.0201(5) Uani 1 1 d . . .
H8 H 0.5318 -0.3717 0.5658 0.024 Uiso 1 1 calc R . .
C9 C 0.3445(3) -0.1870(3) 0.58788(13) 0.0185(5) Uani 1 1 d . . .
H9 H 0.2770 -0.2265 0.5903 0.022 Uiso 1 1 calc R . .
C10 C 0.2928(3) -0.0381(3) 0.59835(13) 0.0159(5) Uani 1 1 d . . .
H10 H 0.1901 0.0193 0.6076 0.019 Uiso 1 1 calc R . .
C11 C 0.5347(3) -0.0624(3) 0.58353(12) 0.0136(5) Uani 1 1 d . . .
C12 C 0.6326(3) 0.0046(3) 0.58406(12) 0.0147(5) Uani 1 1 d . . .
C13 C 0.0920(3) 0.5722(3) 0.74789(14) 0.0185(5) Uani 1 1 d . . .
H13 H 0.1964 0.5121 0.7460 0.022 Uiso 1 1 calc R . .
C14 C 0.0362(3) 0.7270(3) 0.74599(15) 0.0242(6) Uani 1 1 d . . .
H14 H 0.1025 0.7679 0.7434 0.029 Uiso 1 1 calc R . .
C15 C -0.1167(4) 0.8163(3) 0.74808(14) 0.0249(6) Uani 1 1 d . . .
H15 H -0.1555 0.9186 0.7482 0.030 Uiso 1 1 calc R . .
C16 C -0.2156(3) 0.7533(3) 0.75002(13) 0.0195(5) Uani 1 1 d . . .
C17 C -0.3777(3) 0.8393(3) 0.74900(14) 0.0246(6) Uani 1 1 d . . .
H17 H -0.4218 0.9419 0.7497 0.030 Uiso 1 1 calc R . .
C18 C -0.4671(3) 0.7749(3) 0.74703(14) 0.0257(6) Uani 1 1 d . . .
H18 H -0.5716 0.8341 0.7452 0.031 Uiso 1 1 calc R . .
C19 C -0.4039(3) 0.6155(3) 0.74773(13) 0.0196(5) Uani 1 1 d . . .
C20 C -0.4900(3) 0.5420(4) 0.74351(15) 0.0278(6) Uani 1 1 d . . .
H20 H -0.5942 0.5968 0.7376 0.033 Uiso 1 1 calc R . .
C21 C -0.4205(3) 0.3891(4) 0.74806(15) 0.0277(6) Uani 1 1 d . . .
H21 H -0.4772 0.3395 0.7458 0.033 Uiso 1 1 calc R . .
C22 C -0.2631(3) 0.3085(3) 0.75620(14) 0.0207(5) Uani 1 1 d . . .
H22 H -0.2173 0.2047 0.7606 0.025 Uiso 1 1 calc R . .
C23 C -0.2447(3) 0.5263(3) 0.75283(12) 0.0135(5) Uani 1 1 d . . .
C24 C -0.1499(3) 0.5968(3) 0.75219(12) 0.0136(5) Uani 1 1 d . . .
C25 C 0.4493(3) -0.0418(3) 0.91652(13) 0.0182(5) Uani 1 1 d . . .
H25 H 0.4025 0.0616 0.9147 0.022 Uiso 1 1 calc R . .
C26 C 0.6077(3) -0.1210(3) 0.92126(14) 0.0242(6) Uani 1 1 d . . .
H26 H 0.6641 -0.0711 0.9236 0.029 Uiso 1 1 calc R . .
C27 C 0.6782(3) -0.2733(3) 0.92239(14) 0.0236(6) Uani 1 1 d . . .
H27 H 0.7831 -0.3275 0.9260 0.028 Uiso 1 1 calc R . .
C28 C 0.5918(3) -0.3474(3) 0.91810(12) 0.0172(5) Uani 1 1 d . . .
C29 C 0.6561(3) -0.5062(3) 0.91763(13) 0.0240(6) Uani 1 1 d . . .
H29 H 0.7607 -0.5652 0.9198 0.029 Uiso 1 1 calc R . .
C30 C 0.5661(3) -0.5707(3) 0.91404(13) 0.0220(6) Uani 1 1 d . . .
H30 H 0.6102 -0.6729 0.9123 0.026 Uiso 1 1 calc R . .
C31 C 0.4048(3) -0.4846(3) 0.91289(13) 0.0176(5) Uani 1 1 d . . .
C32 C 0.3060(3) -0.5475(3) 0.91253(14) 0.0218(6) Uani 1 1 d . . .
H32 H 0.3448 -0.6483 0.9088 0.026 Uiso 1 1 calc R . .
C33 C 0.1529(3) -0.4592(3) 0.91772(14) 0.0222(6) Uani 1 1 d . . .
H33 H 0.0867 -0.4997 0.9185 0.027 Uiso 1 1 calc R . .
C34 C 0.0969(3) -0.3064(3) 0.92192(14) 0.0173(5) Uani 1 1 d . . .
H34 H -0.0072 -0.2479 0.9268 0.021 Uiso 1 1 calc R . .
C35 C 0.3385(3) -0.3296(2) 0.91509(12) 0.0125(4) Uani 1 1 d . . .
C36 C 0.4324(3) -0.2589(3) 0.91560(11) 0.0121(4) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N2 2.188(2) . ?
Fe1 N1 2.200(2) . ?
Fe1 Cl1 2.3186(7) . ?
Fe1 Cl3 2.4224(7) . ?
Fe1 Cl2 2.4372(7) . ?
Fe2 N4 2.165(2) . ?
Fe2 N3 2.174(2) . ?
Fe2 Cl4 2.4082(7) . ?
Fe2 Cl2 2.4742(7) . ?
Fe2 Cl3 2.5533(7) . ?
Fe2 Cl5 2.5889(7) . ?
Fe3 N6 2.1669(19) . ?
Fe3 N5 2.181(2) . ?
Fe3 Cl6 2.4209(7) . ?
Fe3 Cl5 2.4225(7) . ?
Fe3 Cl6 2.6003(7) 2_557 ?
Fe3 Cl4 2.6200(7) . ?
Cl6 Fe3 2.6004(7) 2_557 ?
N1 C1 1.331(3) . ?
N1 C12 1.359(3) . ?
N2 C10 1.332(3) . ?
N2 C11 1.367(3) . ?
N3 C13 1.328(3) . ?
N3 C24 1.359(3) . ?
N4 C22 1.333(3) . ?
N4 C23 1.361(3) . ?
N5 C25 1.329(3) . ?
N5 C36 1.361(3) . ?
N6 C34 1.329(3) . ?
N6 C35 1.361(3) . ?
C1 C2 1.401(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.372(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.411(4) . ?
C3 H3 0.9300 . ?
C4 C12 1.413(3) . ?
C4 C5 1.436(4) . ?
C5 C6 1.359(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.435(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.406(4) . ?
C7 C11 1.410(3) . ?
C8 C9 1.377(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.406(3) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.437(3) . ?
C13 C14 1.405(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.364(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.408(4) . ?
C15 H15 0.9300 . ?
C16 C24 1.411(3) . ?
C16 C17 1.435(4) . ?
C17 C18 1.344(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.444(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.400(4) . ?
C19 C23 1.417(3) . ?
C20 C21 1.372(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.402(4) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.436(4) . ?
C25 C26 1.403(4) . ?
C25 H25 0.9300 . ?
C26 C27 1.373(4) . ?
C26 H26 0.9300 . ?
C27 C28 1.408(4) . ?
C27 H27 0.9300 . ?
C28 C36 1.416(3) . ?
C28 C29 1.441(4) . ?
C29 C30 1.356(4) . ?
C29 H29 0.9300 . ?
C30 C31 1.429(4) . ?
C30 H30 0.9300 . ?
C31 C35 1.409(3) . ?
C31 C32 1.412(4) . ?
C32 C33 1.367(4) . ?
C32 H32 0.9300 . ?
C33 C34 1.406(3) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 C36 1.432(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Fe1 N1 75.41(8) . . ?
N2 Fe1 Cl1 150.58(6) . . ?
N1 Fe1 Cl1 92.04(6) . . ?
N2 Fe1 Cl3 90.67(6) . . ?
N1 Fe1 Cl3 165.83(6) . . ?
Cl1 Fe1 Cl3 99.12(2) . . ?
N2 Fe1 Cl2 99.77(6) . . ?
N1 Fe1 Cl2 94.71(6) . . ?
Cl1 Fe1 Cl2 107.81(3) . . ?
Cl3 Fe1 Cl2 90.18(2) . . ?
N4 Fe2 N3 76.91(8) . . ?
N4 Fe2 Cl4 94.64(6) . . ?
N3 Fe2 Cl4 169.68(6) . . ?
N4 Fe2 Cl2 165.91(6) . . ?
N3 Fe2 Cl2 91.41(6) . . ?
Cl4 Fe2 Cl2 97.72(2) . . ?
N4 Fe2 Cl3 85.32(6) . . ?
N3 Fe2 Cl3 87.75(5) . . ?
Cl4 Fe2 Cl3 97.56(2) . . ?
Cl2 Fe2 Cl3 86.39(2) . . ?
N4 Fe2 Cl5 95.03(6) . . ?
N3 Fe2 Cl5 88.96(5) . . ?
Cl4 Fe2 Cl5 85.85(2) . . ?
Cl2 Fe2 Cl5 92.58(2) . . ?
Cl3 Fe2 Cl5 176.53(2) . . ?
N6 Fe3 N5 76.51(8) . . ?
N6 Fe3 Cl6 92.12(6) . . ?
N5 Fe3 Cl6 164.93(6) . . ?
N6 Fe3 Cl5 166.44(6) . . ?
N5 Fe3 Cl5 93.93(6) . . ?
Cl6 Fe3 Cl5 98.82(2) . . ?
N6 Fe3 Cl6 91.29(5) . 2_557 ?
N5 Fe3 Cl6 85.31(5) . 2_557 ?
Cl6 Fe3 Cl6 85.10(2) . 2_557 ?
Cl5 Fe3 Cl6 97.56(2) . 2_557 ?
N6 Fe3 Cl4 85.89(5) . . ?
N5 Fe3 Cl4 92.14(6) . . ?
Cl6 Fe3 Cl4 96.93(2) . . ?
Cl5 Fe3 Cl4 84.88(2) . . ?
Cl6 Fe3 Cl4 176.58(2) 2_557 . ?
Fe1 Cl2 Fe2 92.49(2) . . ?
Fe1 Cl3 Fe2 90.92(2) . . ?
Fe2 Cl4 Fe3 94.41(2) . . ?
Fe3 Cl5 Fe2 94.86(2) . . ?
Fe3 Cl6 Fe3 94.90(2) . 2_557 ?
C1 N1 C12 118.1(2) . . ?
C1 N1 Fe1 127.04(18) . . ?
C12 N1 Fe1 114.89(16) . . ?
C10 N2 C11 117.5(2) . . ?
C10 N2 Fe1 127.18(16) . . ?
C11 N2 Fe1 115.24(16) . . ?
C13 N3 C24 118.3(2) . . ?
C13 N3 Fe2 127.93(17) . . ?
C24 N3 Fe2 113.82(16) . . ?
C22 N4 C23 118.1(2) . . ?
C22 N4 Fe2 127.80(18) . . ?
C23 N4 Fe2 113.89(16) . . ?
C25 N5 C36 118.4(2) . . ?
C25 N5 Fe3 127.77(17) . . ?
C36 N5 Fe3 113.65(15) . . ?
C34 N6 C35 118.1(2) . . ?
C34 N6 Fe3 127.27(17) . . ?
C35 N6 Fe3 114.61(15) . . ?
N1 C1 C2 122.9(3) . . ?
N1 C1 H1 118.5 . . ?
C2 C1 H1 118.5 . . ?
C3 C2 C1 119.2(3) . . ?
C3 C2 H2 120.4 . . ?
C1 C2 H2 120.4 . . ?
C2 C3 C4 119.8(3) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C3 C4 C12 116.8(2) . . ?
C3 C4 C5 123.8(2) . . ?
C12 C4 C5 119.4(2) . . ?
C6 C5 C4 121.1(2) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
C5 C6 C7 120.7(2) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 H6 119.6 . . ?
C8 C7 C11 117.5(2) . . ?
C8 C7 C6 123.0(2) . . ?
C11 C7 C6 119.5(2) . . ?
C9 C8 C7 119.3(2) . . ?
C9 C8 H8 120.3 . . ?
C7 C8 H8 120.3 . . ?
C8 C9 C10 119.2(2) . . ?
C8 C9 H9 120.4 . . ?
C10 C9 H9 120.4 . . ?
N2 C10 C9 123.2(2) . . ?
N2 C10 H10 118.4 . . ?
C9 C10 H10 118.4 . . ?
N2 C11 C7 123.1(2) . . ?
N2 C11 C12 117.0(2) . . ?
C7 C11 C12 119.9(2) . . ?
N1 C12 C4 123.1(2) . . ?
N1 C12 C11 117.4(2) . . ?
C4 C12 C11 119.4(2) . . ?
N3 C13 C14 123.0(3) . . ?
N3 C13 H13 118.5 . . ?
C14 C13 H13 118.5 . . ?
C15 C14 C13 119.0(3) . . ?
C15 C14 H14 120.5 . . ?
C13 C14 H14 120.5 . . ?
C14 C15 C16 119.8(2) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C15 C16 C24 117.4(2) . . ?
C15 C16 C17 123.7(2) . . ?
C24 C16 C17 118.9(3) . . ?
C18 C17 C16 121.4(2) . . ?
C18 C17 H17 119.3 . . ?
C16 C17 H17 119.3 . . ?
C17 C18 C19 121.2(2) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 H18 119.4 . . ?
C20 C19 C23 117.1(3) . . ?
C20 C19 C18 124.2(2) . . ?
C23 C19 C18 118.7(3) . . ?
C21 C20 C19 120.0(2) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C21 C22 119.2(3) . . ?
C20 C21 H21 120.4 . . ?
C22 C21 H21 120.4 . . ?
N4 C22 C21 122.8(3) . . ?
N4 C22 H22 118.6 . . ?
C21 C22 H22 118.6 . . ?
N4 C23 C19 122.7(2) . . ?
N4 C23 C24 117.8(2) . . ?
C19 C23 C24 119.5(2) . . ?
N3 C24 C16 122.5(2) . . ?
N3 C24 C23 117.5(2) . . ?
C16 C24 C23 120.1(2) . . ?
N5 C25 C26 123.0(3) . . ?
N5 C25 H25 118.5 . . ?
C26 C25 H25 118.5 . . ?
C27 C26 C25 118.9(3) . . ?
C27 C26 H26 120.5 . . ?
C25 C26 H26 120.5 . . ?
C26 C27 C28 120.0(2) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C27 C28 C36 117.0(2) . . ?
C27 C28 C29 123.8(2) . . ?
C36 C28 C29 119.2(2) . . ?
C30 C29 C28 120.8(2) . . ?
C30 C29 H29 119.6 . . ?
C28 C29 H29 119.6 . . ?
C29 C30 C31 121.2(2) . . ?
C29 C30 H30 119.4 . . ?
C31 C30 H30 119.4 . . ?
C35 C31 C32 117.3(2) . . ?
C35 C31 C30 119.2(2) . . ?
C32 C31 C30 123.4(2) . . ?
C33 C32 C31 119.6(2) . . ?
C33 C32 H32 120.2 . . ?
C31 C32 H32 120.2 . . ?
C32 C33 C34 119.1(3) . . ?
C32 C33 H33 120.5 . . ?
C34 C33 H33 120.5 . . ?
N6 C34 C33 123.0(2) . . ?
N6 C34 H34 118.5 . . ?
C33 C34 H34 118.5 . . ?
N6 C35 C31 122.8(2) . . ?
N6 C35 C36 117.1(2) . . ?
C31 C35 C36 120.1(2) . . ?
N5 C36 C28 122.6(2) . . ?
N5 C36 C35 118.0(2) . . ?
C28 C36 C35 119.4(2) . . ?

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 Cl2 Fe2 -91.82(6) . . . . ?
N1 Fe1 Cl2 Fe2 -167.79(6) . . . . ?
Cl1 Fe1 Cl2 Fe2 98.54(3) . . . . ?
Cl3 Fe1 Cl2 Fe2 -1.11(2) . . . . ?
N4 Fe2 Cl2 Fe1 -53.0(2) . . . . ?
N3 Fe2 Cl2 Fe1 -86.61(6) . . . . ?
Cl4 Fe2 Cl2 Fe1 98.21(2) . . . . ?
Cl3 Fe2 Cl2 Fe1 1.05(2) . . . . ?
Cl5 Fe2 Cl2 Fe1 -175.63(2) . . . . ?
N2 Fe1 Cl3 Fe2 100.84(6) . . . . ?
N1 Fe1 Cl3 Fe2 111.4(2) . . . . ?
Cl1 Fe1 Cl3 Fe2 -107.01(3) . . . . ?
Cl2 Fe1 Cl3 Fe2 1.07(2) . . . . ?
N4 Fe2 Cl3 Fe1 167.55(6) . . . . ?
N3 Fe2 Cl3 Fe1 90.50(6) . . . . ?
Cl4 Fe2 Cl3 Fe1 -98.38(2) . . . . ?
Cl2 Fe2 Cl3 Fe1 -1.06(2) . . . . ?
Cl5 Fe2 Cl3 Fe1 71.7(4) . . . . ?
N4 Fe2 Cl4 Fe3 -94.79(6) . . . . ?
N3 Fe2 Cl4 Fe3 -60.1(3) . . . . ?
Cl2 Fe2 Cl4 Fe3 91.97(2) . . . . ?
Cl3 Fe2 Cl4 Fe3 179.33(2) . . . . ?
Cl5 Fe2 Cl4 Fe3 -0.07(2) . . . . ?
N6 Fe3 Cl4 Fe2 -169.98(6) . . . . ?
N5 Fe3 Cl4 Fe2 -93.68(6) . . . . ?
Cl6 Fe3 Cl4 Fe2 98.37(2) . . . . ?
Cl5 Fe3 Cl4 Fe2 0.08(2) . . . . ?
Cl6 Fe3 Cl4 Fe2 -135.4(4) 2_557 . . . ?
N6 Fe3 Cl5 Fe2 47.2(2) . . . . ?
N5 Fe3 Cl5 Fe2 91.73(6) . . . . ?
Cl6 Fe3 Cl5 Fe2 -96.31(2) . . . . ?
Cl6 Fe3 Cl5 Fe2 177.51(2) 2_557 . . . ?
Cl4 Fe3 Cl5 Fe2 -0.07(2) . . . . ?
N4 Fe2 Cl5 Fe3 94.39(6) . . . . ?
N3 Fe2 Cl5 Fe3 171.15(6) . . . . ?
Cl4 Fe2 Cl5 Fe3 0.08(2) . . . . ?
Cl2 Fe2 Cl5 Fe3 -97.48(2) . . . . ?
Cl3 Fe2 Cl5 Fe3 -170.1(4) . . . . ?
N6 Fe3 Cl6 Fe3 91.12(5) . . . 2_557 ?
N5 Fe3 Cl6 Fe3 50.6(2) . . . 2_557 ?
Cl5 Fe3 Cl6 Fe3 -96.91(2) . . . 2_557 ?
Cl6 Fe3 Cl6 Fe3 0.0 2_557 . . 2_557 ?
Cl4 Fe3 Cl6 Fe3 177.23(2) . . . 2_557 ?
N2 Fe1 N1 C1 179.6(2) . . . . ?
Cl1 Fe1 N1 C1 26.6(2) . . . . ?
Cl3 Fe1 N1 C1 168.68(18) . . . . ?
Cl2 Fe1 N1 C1 -81.5(2) . . . . ?
N2 Fe1 N1 C12 -2.07(16) . . . . ?
Cl1 Fe1 N1 C12 -155.11(16) . . . . ?
Cl3 Fe1 N1 C12 -13.0(4) . . . . ?
Cl2 Fe1 N1 C12 96.82(16) . . . . ?
N1 Fe1 N2 C10 177.7(2) . . . . ?
Cl1 Fe1 N2 C10 -115.0(2) . . . . ?
Cl3 Fe1 N2 C10 -4.9(2) . . . . ?
Cl2 Fe1 N2 C10 85.4(2) . . . . ?
N1 Fe1 N2 C11 1.24(16) . . . . ?
Cl1 Fe1 N2 C11 68.5(2) . . . . ?
Cl3 Fe1 N2 C11 178.58(16) . . . . ?
Cl2 Fe1 N2 C11 -91.12(16) . . . . ?
N4 Fe2 N3 C13 -178.2(2) . . . . ?
Cl4 Fe2 N3 C13 146.1(3) . . . . ?
Cl2 Fe2 N3 C13 -6.2(2) . . . . ?
Cl3 Fe2 N3 C13 -92.5(2) . . . . ?
Cl5 Fe2 N3 C13 86.3(2) . . . . ?
N4 Fe2 N3 C24 1.76(16) . . . . ?
Cl4 Fe2 N3 C24 -33.9(4) . . . . ?
Cl2 Fe2 N3 C24 173.80(16) . . . . ?
Cl3 Fe2 N3 C24 87.48(16) . . . . ?
Cl5 Fe2 N3 C24 -93.64(16) . . . . ?
N3 Fe2 N4 C22 175.4(2) . . . . ?
Cl4 Fe2 N4 C22 -10.6(2) . . . . ?
Cl2 Fe2 N4 C22 140.8(2) . . . . ?
Cl3 Fe2 N4 C22 86.7(2) . . . . ?
Cl5 Fe2 N4 C22 -96.8(2) . . . . ?
N3 Fe2 N4 C23 0.27(16) . . . . ?
Cl4 Fe2 N4 C23 174.26(15) . . . . ?
Cl2 Fe2 N4 C23 -34.4(3) . . . . ?
Cl3 Fe2 N4 C23 -88.51(16) . . . . ?
Cl5 Fe2 N4 C23 88.03(16) . . . . ?
N6 Fe3 N5 C25 -175.5(2) . . . . ?
Cl6 Fe3 N5 C25 -133.6(2) . . . . ?
Cl5 Fe3 N5 C25 14.2(2) . . . . ?
Cl6 Fe3 N5 C25 -83.0(2) 2_557 . . . ?
Cl4 Fe3 N5 C25 99.3(2) . . . . ?
N6 Fe3 N5 C36 -0.99(15) . . . . ?
Cl6 Fe3 N5 C36 40.9(3) . . . . ?
Cl5 Fe3 N5 C36 -171.26(15) . . . . ?
Cl6 Fe3 N5 C36 91.47(15) 2_557 . . . ?
Cl4 Fe3 N5 C36 -86.24(15) . . . . ?
N5 Fe3 N6 C34 179.7(2) . . . . ?
Cl6 Fe3 N6 C34 9.7(2) . . . . ?
Cl5 Fe3 N6 C34 -134.3(2) . . . . ?
Cl6 Fe3 N6 C34 94.8(2) 2_557 . . . ?
Cl4 Fe3 N6 C34 -87.1(2) . . . . ?
N5 Fe3 N6 C35 -1.67(16) . . . . ?
Cl6 Fe3 N6 C35 -171.67(15) . . . . ?
Cl5 Fe3 N6 C35 44.4(3) . . . . ?
Cl6 Fe3 N6 C35 -86.53(16) 2_557 . . . ?
Cl4 Fe3 N6 C35 91.53(16) . . . . ?
C12 N1 C1 C2 -1.3(4) . . . . ?
Fe1 N1 C1 C2 176.9(2) . . . . ?
N1 C1 C2 C3 0.2(4) . . . . ?
C1 C2 C3 C4 1.3(4) . . . . ?
C2 C3 C4 C12 -1.6(4) . . . . ?
C2 C3 C4 C5 179.2(3) . . . . ?
C3 C4 C5 C6 -179.8(3) . . . . ?
C12 C4 C5 C6 0.9(4) . . . . ?
C4 C5 C6 C7 -1.1(4) . . . . ?
C5 C6 C7 C8 -178.0(2) . . . . ?
C5 C6 C7 C11 0.7(4) . . . . ?
C11 C7 C8 C9 -1.7(4) . . . . ?
C6 C7 C8 C9 177.1(2) . . . . ?
C7 C8 C9 C10 1.6(4) . . . . ?
C11 N2 C10 C9 -1.4(4) . . . . ?
Fe1 N2 C10 C9 -177.80(18) . . . . ?
C8 C9 C10 N2 -0.1(4) . . . . ?
C10 N2 C11 C7 1.3(3) . . . . ?
Fe1 N2 C11 C7 178.13(18) . . . . ?
C10 N2 C11 C12 -177.2(2) . . . . ?
Fe1 N2 C11 C12 -0.3(3) . . . . ?
C8 C7 C11 N2 0.2(4) . . . . ?
C6 C7 C11 N2 -178.6(2) . . . . ?
C8 C7 C11 C12 178.6(2) . . . . ?
C6 C7 C11 C12 -0.2(3) . . . . ?
C1 N1 C12 C4 1.0(4) . . . . ?
Fe1 N1 C12 C4 -177.46(18) . . . . ?
C1 N1 C12 C11 -178.9(2) . . . . ?
Fe1 N1 C12 C11 2.6(3) . . . . ?
C3 C4 C12 N1 0.4(4) . . . . ?
C5 C4 C12 N1 179.7(2) . . . . ?
C3 C4 C12 C11 -179.7(2) . . . . ?
C5 C4 C12 C11 -0.4(4) . . . . ?
N2 C11 C12 N1 -1.6(3) . . . . ?
C7 C11 C12 N1 179.9(2) . . . . ?
N2 C11 C12 C4 178.5(2) . . . . ?
C7 C11 C12 C4 0.0(3) . . . . ?
C24 N3 C13 C14 2.6(4) . . . . ?
Fe2 N3 C13 C14 -177.41(19) . . . . ?
N3 C13 C14 C15 -0.6(4) . . . . ?
C13 C14 C15 C16 -1.8(4) . . . . ?
C14 C15 C16 C24 2.2(4) . . . . ?
C14 C15 C16 C17 -177.0(3) . . . . ?
C15 C16 C17 C18 176.3(3) . . . . ?
C24 C16 C17 C18 -2.9(4) . . . . ?
C16 C17 C18 C19 1.6(4) . . . . ?
C17 C18 C19 C20 -177.9(3) . . . . ?
C17 C18 C19 C23 2.0(4) . . . . ?
C23 C19 C20 C21 3.3(4) . . . . ?
C18 C19 C20 C21 -176.8(3) . . . . ?
C19 C20 C21 C22 -0.7(4) . . . . ?
C23 N4 C22 C21 1.4(4) . . . . ?
Fe2 N4 C22 C21 -173.59(19) . . . . ?
C20 C21 C22 N4 -1.9(4) . . . . ?
C22 N4 C23 C19 1.6(3) . . . . ?
Fe2 N4 C23 C19 177.24(18) . . . . ?
C22 N4 C23 C24 -177.9(2) . . . . ?
Fe2 N4 C23 C24 -2.2(3) . . . . ?
C20 C19 C23 N4 -3.9(4) . . . . ?
C18 C19 C23 N4 176.2(2) . . . . ?
C20 C19 C23 C24 175.5(2) . . . . ?
C18 C19 C23 C24 -4.3(3) . . . . ?
C13 N3 C24 C16 -2.2(3) . . . . ?
Fe2 N3 C24 C16 177.82(18) . . . . ?
C13 N3 C24 C23 176.5(2) . . . . ?
Fe2 N3 C24 C23 -3.5(3) . . . . ?
C15 C16 C24 N3 -0.2(4) . . . . ?
C17 C16 C24 N3 179.1(2) . . . . ?
C15 C16 C24 C23 -178.8(2) . . . . ?
C17 C16 C24 C23 0.4(3) . . . . ?
N4 C23 C24 N3 3.9(3) . . . . ?
C19 C23 C24 N3 -175.5(2) . . . . ?
N4 C23 C24 C16 -177.4(2) . . . . ?
C19 C23 C24 C16 3.1(3) . . . . ?
C36 N5 C25 C26 -1.4(4) . . . . ?
Fe3 N5 C25 C26 172.87(19) . . . . ?
N5 C25 C26 C27 1.4(4) . . . . ?
C25 C26 C27 C28 0.6(4) . . . . ?
C26 C27 C28 C36 -2.5(4) . . . . ?
C26 C27 C28 C29 178.9(2) . . . . ?
C27 C28 C29 C30 179.4(2) . . . . ?
C36 C28 C29 C30 0.8(4) . . . . ?
C28 C29 C30 C31 -2.0(4) . . . . ?
C29 C30 C31 C35 0.4(4) . . . . ?
C29 C30 C31 C32 -176.9(2) . . . . ?
C35 C31 C32 C33 -3.1(4) . . . . ?
C30 C31 C32 C33 174.2(2) . . . . ?
C31 C32 C33 C34 1.2(4) . . . . ?
C35 N6 C34 C33 -2.7(4) . . . . ?
Fe3 N6 C34 C33 175.92(19) . . . . ?
C32 C33 C34 N6 1.8(4) . . . . ?
C34 N6 C35 C31 0.6(3) . . . . ?
Fe3 N6 C35 C31 -178.20(18) . . . . ?
C34 N6 C35 C36 -177.2(2) . . . . ?
Fe3 N6 C35 C36 4.1(3) . . . . ?
C32 C31 C35 N6 2.3(3) . . . . ?
C30 C31 C35 N6 -175.2(2) . . . . ?
C32 C31 C35 C36 180.0(2) . . . . ?
C30 C31 C35 C36 2.5(3) . . . . ?
C25 N5 C36 C28 -0.6(3) . . . . ?
Fe3 N5 C36 C28 -175.71(17) . . . . ?
C25 N5 C36 C35 178.6(2) . . . . ?
Fe3 N5 C36 C35 3.5(3) . . . . ?
C27 C28 C36 N5 2.6(3) . . . . ?
C29 C28 C36 N5 -178.7(2) . . . . ?
C27 C28 C36 C35 -176.6(2) . . . . ?
C29 C28 C36 C35 2.1(3) . . . . ?
N6 C35 C36 N5 -5.1(3) . . . . ?
C31 C35 C36 N5 177.1(2) . . . . ?
N6 C35 C36 C28 174.1(2) . . . . ?
C31 C35 C36 C28 -3.7(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        27.64
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.925
_refine_diff_density_min         -0.381
_refine_diff_density_rms         0.080
_exptl_crystal_recrystallization_method Solvothermal
_exptl_crystal_preparation       'Magnetic properties'
_database_code_depnum_ccdc_archive 'CCDC 959874'
