# Electronic Supplementary Material (ESI) for ChemComm.
# 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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data_cd201302

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H40 Br2 Cl Fe N2 O2'
_chemical_formula_weight         711.76

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   P2(1)2(1)2(1)

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

_cell_length_a                   9.9311(11)
_cell_length_b                   14.3912(16)
_cell_length_c                   22.008(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3145.4(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3333
_cell_measurement_theta_min      4.500
_cell_measurement_theta_max      41.234

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.359
_exptl_crystal_size_mid          0.317
_exptl_crystal_size_min          0.168
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1452
_exptl_absorpt_coefficient_mu    3.134
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.3306
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   sadabs

_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            19032
_diffrn_reflns_av_R_equivalents  0.0745
_diffrn_reflns_av_sigmaI/netI    0.1156
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.85
_diffrn_reflns_theta_max         27.50
_reflns_number_total             7117
_reflns_number_gt                4060
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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 
 [0.00000+1.00000exp(2.00(sinθ/λ)²)]/ 
   [σ²(Fo²)+0.0000+0.0000*P+(0.0338P)²+0.0000sinθ/λ] 
 where P = 0.33333Fo² + 0.66667Fc² 
;
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0013(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.007(10)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         7117
_refine_ls_number_parameters     350
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0847
_refine_ls_R_factor_gt           0.0434
_refine_ls_wR_factor_ref         0.0953
_refine_ls_wR_factor_gt          0.0852
_refine_ls_goodness_of_fit_ref   0.941
_refine_ls_restrained_S_all      0.941
_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
Fe Fe 0.04249(6) 1.00179(4) 0.19057(3) 0.03338(15) Uani 1 1 d . . .
Br1 Br 0.65645(7) 1.20003(6) 0.33429(3) 0.0831(3) Uani 1 1 d . . .
Br2 Br -0.44373(7) 0.79328(6) -0.02018(3) 0.0938(3) Uani 1 1 d . . .
Cl1 Cl -0.07481(13) 1.13260(8) 0.20536(7) 0.0575(4) Uani 1 1 d . . .
O1 O 0.2163(3) 1.0461(2) 0.17782(13) 0.0474(9) Uani 1 1 d . . .
O2 O 0.0271(3) 0.9575(2) 0.11184(13) 0.0459(8) Uani 1 1 d . . .
N1 N 0.1141(4) 0.9642(2) 0.27982(16) 0.0366(9) Uani 1 1 d . . .
N2 N -0.1161(3) 0.9008(2) 0.21814(15) 0.0325(9) Uani 1 1 d . . .
C1 C 0.1707(5) 1.0519(3) 0.3053(2) 0.0388(11) Uani 1 1 d . . .
H1A H 0.1045 1.1010 0.3009 0.047 Uiso 1 1 calc R . .
H1B H 0.1869 1.0433 0.3484 0.047 Uiso 1 1 calc R . .
C2 C 0.2982(4) 1.0821(3) 0.2760(2) 0.0371(11) Uani 1 1 d . . .
C3 C 0.4027(5) 1.1179(3) 0.3104(2) 0.0432(12) Uani 1 1 d . . .
H3 H 0.3935 1.1210 0.3524 0.052 Uiso 1 1 calc R . .
C4 C 0.5182(5) 1.1487(3) 0.2843(2) 0.0466(13) Uani 1 1 d . . .
C5 C 0.5370(5) 1.1426(3) 0.2225(2) 0.0411(11) Uani 1 1 d . . .
H5 H 0.6176 1.1632 0.2057 0.049 Uiso 1 1 calc R . .
C6 C 0.4387(4) 1.1064(3) 0.18493(19) 0.0378(11) Uani 1 1 d . . .
C7 C 0.3158(4) 1.0781(3) 0.2123(2) 0.0374(11) Uani 1 1 d . . .
C8 C 0.4582(5) 1.0951(4) 0.1159(2) 0.0447(12) Uani 1 1 d . . .
C9 C 0.4417(5) 0.9929(4) 0.0981(2) 0.0596(14) Uani 1 1 d . . .
H9A H 0.3506 0.9738 0.1055 0.089 Uiso 1 1 calc R . .
H9B H 0.5020 0.9555 0.1219 0.089 Uiso 1 1 calc R . .
H9C H 0.4623 0.9854 0.0558 0.089 Uiso 1 1 calc R . .
C10 C 0.3569(6) 1.1555(4) 0.0816(2) 0.0557(15) Uani 1 1 d . . .
H10A H 0.3670 1.1458 0.0387 0.084 Uiso 1 1 calc R . .
H10B H 0.3729 1.2197 0.0910 0.084 Uiso 1 1 calc R . .
H10C H 0.2672 1.1390 0.0937 0.084 Uiso 1 1 calc R . .
C11 C 0.5987(5) 1.1263(5) 0.0964(2) 0.0697(19) Uani 1 1 d . . .
H11A H 0.6652 1.0905 0.1176 0.105 Uiso 1 1 calc R . .
H11B H 0.6102 1.1909 0.1058 0.105 Uiso 1 1 calc R . .
H11C H 0.6090 1.1171 0.0534 0.105 Uiso 1 1 calc R . .
C12 C -0.1169(5) 0.8241(3) 0.17285(19) 0.0420(12) Uani 1 1 d . . .
H12A H -0.1781 0.7760 0.1866 0.050 Uiso 1 1 calc R . .
H12B H -0.0275 0.7971 0.1707 0.050 Uiso 1 1 calc R . .
C13 C -0.1585(5) 0.8549(3) 0.1101(2) 0.0416(11) Uani 1 1 d . . .
C14 C -0.2666(5) 0.8170(4) 0.0796(2) 0.0523(14) Uani 1 1 d . . .
H14 H -0.3199 0.7720 0.0980 0.063 Uiso 1 1 calc R . .
C15 C -0.2939(5) 0.8462(4) 0.0226(2) 0.0552(15) Uani 1 1 d . . .
C16 C -0.2192(5) 0.9131(4) -0.0056(2) 0.0484(13) Uani 1 1 d . . .
H16 H -0.2421 0.9314 -0.0448 0.058 Uiso 1 1 calc R . .
C17 C -0.1096(5) 0.9543(3) 0.0229(2) 0.0410(11) Uani 1 1 d . . .
C18 C -0.0796(5) 0.9231(3) 0.0823(2) 0.0377(11) Uani 1 1 d . . .
C19 C -0.0234(5) 1.0281(4) -0.0087(2) 0.0529(14) Uani 1 1 d . . .
C20 C 0.1196(5) 0.9907(5) -0.0152(2) 0.0685(17) Uani 1 1 d . . .
H20A H 0.1564 0.9787 0.0243 0.103 Uiso 1 1 calc R . .
H20B H 0.1744 1.0357 -0.0358 0.103 Uiso 1 1 calc R . .
H20C H 0.1180 0.9341 -0.0383 0.103 Uiso 1 1 calc R . .
C21 C -0.0246(6) 1.1183(4) 0.0285(2) 0.0641(16) Uani 1 1 d . . .
H21A H -0.1153 1.1407 0.0318 0.096 Uiso 1 1 calc R . .
H21B H 0.0300 1.1642 0.0086 0.096 Uiso 1 1 calc R . .
H21C H 0.0108 1.1064 0.0683 0.096 Uiso 1 1 calc R . .
C22 C -0.0759(6) 1.0508(4) -0.0725(2) 0.0729(18) Uani 1 1 d . . .
H22A H -0.0698 0.9965 -0.0977 0.109 Uiso 1 1 calc R . .
H22B H -0.0226 1.0998 -0.0899 0.109 Uiso 1 1 calc R . .
H22C H -0.1681 1.0704 -0.0700 0.109 Uiso 1 1 calc R . .
C23 C 0.2111(5) 0.8871(4) 0.2863(2) 0.0527(14) Uani 1 1 d . . .
H23A H 0.3021 0.9087 0.2791 0.063 Uiso 1 1 calc R . .
H23B H 0.1908 0.8379 0.2575 0.063 Uiso 1 1 calc R . .
C24 C 0.1963(6) 0.8516(4) 0.3517(2) 0.0638(17) Uani 1 1 d . . .
H24A H 0.2015 0.7843 0.3529 0.077 Uiso 1 1 calc R . .
H24B H 0.2668 0.8769 0.3774 0.077 Uiso 1 1 calc R . .
C25 C 0.0596(7) 0.8844(4) 0.3729(2) 0.0658(17) Uani 1 1 d . . .
H25A H 0.0686 0.9282 0.4062 0.079 Uiso 1 1 calc R . .
H25B H 0.0051 0.8324 0.3863 0.079 Uiso 1 1 calc R . .
C26 C -0.0042(5) 0.9316(3) 0.31700(19) 0.0418(12) Uani 1 1 d . . .
H26 H -0.0611 0.9840 0.3292 0.050 Uiso 1 1 calc R . .
C27 C -0.0838(5) 0.8616(3) 0.2791(2) 0.0444(12) Uani 1 1 d . . .
H27 H -0.0300 0.8050 0.2740 0.053 Uiso 1 1 calc R . .
C28 C -0.2206(5) 0.8360(4) 0.3087(2) 0.0634(16) Uani 1 1 d . . .
H28A H -0.2296 0.7692 0.3123 0.076 Uiso 1 1 calc R . .
H28B H -0.2277 0.8634 0.3488 0.076 Uiso 1 1 calc R . .
C29 C -0.3258(6) 0.8742(5) 0.2678(3) 0.0757(19) Uani 1 1 d . . .
H29A H -0.3944 0.9064 0.2910 0.091 Uiso 1 1 calc R . .
H29B H -0.3682 0.8247 0.2447 0.091 Uiso 1 1 calc R . .
C30 C -0.2537(4) 0.9403(3) 0.2262(2) 0.0467(13) Uani 1 1 d . . .
H30A H -0.2997 0.9446 0.1874 0.056 Uiso 1 1 calc R . .
H30B H -0.2490 1.0017 0.2441 0.056 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe O2 1.852(3) . ?
Fe O1 1.862(3) . ?
Fe N1 2.158(4) . ?
Fe N2 2.227(3) . ?
Fe Cl1 2.2375(14) . ?
Br1 C4 1.908(5) . ?
Br2 C15 1.919(5) . ?
O1 C7 1.328(5) . ?
O2 C18 1.339(5) . ?
N1 C23 1.477(6) . ?
N1 C1 1.492(5) . ?
N1 C26 1.506(5) . ?
N2 C12 1.488(5) . ?
N2 C30 1.490(6) . ?
N2 C27 1.490(5) . ?
C1 C2 1.486(6) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.384(6) . ?
C2 C7 1.414(6) . ?
C3 C4 1.357(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.377(6) . ?
C5 C6 1.381(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.421(6) . ?
C6 C8 1.541(6) . ?
C8 C11 1.527(7) . ?
C8 C10 1.529(7) . ?
C8 C9 1.530(7) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.508(6) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.379(7) . ?
C13 C18 1.398(6) . ?
C14 C15 1.350(7) . ?
C14 H14 0.9300 . ?
C15 C16 1.365(7) . ?
C16 C17 1.390(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.413(6) . ?
C17 C19 1.531(7) . ?
C19 C20 1.525(7) . ?
C19 C22 1.533(7) . ?
C19 C21 1.535(7) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.535(7) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C25 1.510(8) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.542(6) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C27 1.529(6) . ?
C26 H26 0.9800 . ?
C27 C28 1.550(6) . ?
C27 H27 0.9800 . ?
C28 C29 1.484(8) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.502(7) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Fe O1 93.06(13) . . ?
O2 Fe N1 142.42(14) . . ?
O1 Fe N1 85.26(13) . . ?
O2 Fe N2 88.41(13) . . ?
O1 Fe N2 156.99(14) . . ?
N1 Fe N2 79.73(13) . . ?
O2 Fe Cl1 112.49(11) . . ?
O1 Fe Cl1 102.49(12) . . ?
N1 Fe Cl1 104.47(10) . . ?
N2 Fe Cl1 98.11(10) . . ?
C7 O1 Fe 136.3(3) . . ?
C18 O2 Fe 130.3(3) . . ?
C23 N1 C1 110.7(3) . . ?
C23 N1 C26 102.8(3) . . ?
C1 N1 C26 110.7(3) . . ?
C23 N1 Fe 119.4(3) . . ?
C1 N1 Fe 104.8(3) . . ?
C26 N1 Fe 108.4(3) . . ?
C12 N2 C30 110.9(4) . . ?
C12 N2 C27 108.8(3) . . ?
C30 N2 C27 103.6(3) . . ?
C12 N2 Fe 107.8(2) . . ?
C30 N2 Fe 115.6(3) . . ?
C27 N2 Fe 109.9(3) . . ?
C2 C1 N1 113.9(4) . . ?
C2 C1 H1A 108.8 . . ?
N1 C1 H1A 108.8 . . ?
C2 C1 H1B 108.8 . . ?
N1 C1 H1B 108.8 . . ?
H1A C1 H1B 107.7 . . ?
C3 C2 C7 117.7(4) . . ?
C3 C2 C1 120.7(4) . . ?
C7 C2 C1 121.6(4) . . ?
C4 C3 C2 121.7(5) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C3 C4 C5 120.8(4) . . ?
C3 C4 Br1 119.5(4) . . ?
C5 C4 Br1 119.8(4) . . ?
C4 C5 C6 121.3(4) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C5 C6 C7 117.5(4) . . ?
C5 C6 C8 122.7(4) . . ?
C7 C6 C8 119.7(4) . . ?
O1 C7 C2 119.3(4) . . ?
O1 C7 C6 119.7(4) . . ?
C2 C7 C6 121.0(4) . . ?
C11 C8 C10 107.2(4) . . ?
C11 C8 C9 108.0(4) . . ?
C10 C8 C9 110.5(4) . . ?
C11 C8 C6 111.2(4) . . ?
C10 C8 C6 110.0(4) . . ?
C9 C8 C6 109.9(4) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C12 C13 113.3(4) . . ?
N2 C12 H12A 108.9 . . ?
C13 C12 H12A 108.9 . . ?
N2 C12 H12B 108.9 . . ?
C13 C12 H12B 108.9 . . ?
H12A C12 H12B 107.7 . . ?
C14 C13 C18 120.0(5) . . ?
C14 C13 C12 122.9(5) . . ?
C18 C13 C12 117.1(4) . . ?
C15 C14 C13 119.1(5) . . ?
C15 C14 H14 120.5 . . ?
C13 C14 H14 120.5 . . ?
C14 C15 C16 122.2(5) . . ?
C14 C15 Br2 119.2(4) . . ?
C16 C15 Br2 118.5(4) . . ?
C15 C16 C17 121.4(5) . . ?
C15 C16 H16 119.3 . . ?
C17 C16 H16 119.3 . . ?
C16 C17 C18 116.6(5) . . ?
C16 C17 C19 121.9(4) . . ?
C18 C17 C19 121.5(4) . . ?
O2 C18 C13 119.4(4) . . ?
O2 C18 C17 119.9(4) . . ?
C13 C18 C17 120.7(4) . . ?
C20 C19 C17 108.6(4) . . ?
C20 C19 C22 107.8(4) . . ?
C17 C19 C22 112.0(4) . . ?
C20 C19 C21 110.8(5) . . ?
C17 C19 C21 109.8(4) . . ?
C22 C19 C21 107.8(5) . . ?
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 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N1 C23 C24 106.2(4) . . ?
N1 C23 H23A 110.5 . . ?
C24 C23 H23A 110.5 . . ?
N1 C23 H23B 110.5 . . ?
C24 C23 H23B 110.5 . . ?
H23A C23 H23B 108.7 . . ?
C25 C24 C23 105.7(4) . . ?
C25 C24 H24A 110.6 . . ?
C23 C24 H24A 110.6 . . ?
C25 C24 H24B 110.6 . . ?
C23 C24 H24B 110.6 . . ?
H24A C24 H24B 108.7 . . ?
C24 C25 C26 105.1(4) . . ?
C24 C25 H25A 110.7 . . ?
C26 C25 H25A 110.7 . . ?
C24 C25 H25B 110.7 . . ?
C26 C25 H25B 110.7 . . ?
H25A C25 H25B 108.8 . . ?
N1 C26 C27 108.2(4) . . ?
N1 C26 C25 104.5(4) . . ?
C27 C26 C25 110.9(4) . . ?
N1 C26 H26 111.0 . . ?
C27 C26 H26 111.0 . . ?
C25 C26 H26 111.0 . . ?
N2 C27 C26 110.6(4) . . ?
N2 C27 C28 106.2(4) . . ?
C26 C27 C28 112.3(4) . . ?
N2 C27 H27 109.2 . . ?
C26 C27 H27 109.2 . . ?
C28 C27 H27 109.2 . . ?
C29 C28 C27 106.0(4) . . ?
C29 C28 H28A 110.5 . . ?
C27 C28 H28A 110.5 . . ?
C29 C28 H28B 110.5 . . ?
C27 C28 H28B 110.5 . . ?
H28A C28 H28B 108.7 . . ?
C28 C29 C30 105.5(5) . . ?
C28 C29 H29A 110.6 . . ?
C30 C29 H29A 110.6 . . ?
C28 C29 H29B 110.6 . . ?
C30 C29 H29B 110.6 . . ?
H29A C29 H29B 108.8 . . ?
N2 C30 C29 105.6(4) . . ?
N2 C30 H30A 110.6 . . ?
C29 C30 H30A 110.6 . . ?
N2 C30 H30B 110.6 . . ?
C29 C30 H30B 110.6 . . ?
H30A C30 H30B 108.8 . . ?

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
O2 Fe O1 C7 -168.5(4) . . . . ?
N1 Fe O1 C7 -26.1(4) . . . . ?
N2 Fe O1 C7 -75.3(6) . . . . ?
Cl1 Fe O1 C7 77.7(4) . . . . ?
O1 Fe O2 C18 -171.6(4) . . . . ?
N1 Fe O2 C18 102.2(4) . . . . ?
N2 Fe O2 C18 31.4(4) . . . . ?
Cl1 Fe O2 C18 -66.8(4) . . . . ?
O2 Fe N1 C23 18.5(4) . . . . ?
O1 Fe N1 C23 -70.4(3) . . . . ?
N2 Fe N1 C23 92.1(3) . . . . ?
Cl1 Fe N1 C23 -172.1(3) . . . . ?
O2 Fe N1 C1 143.2(3) . . . . ?
O1 Fe N1 C1 54.3(3) . . . . ?
N2 Fe N1 C1 -143.2(3) . . . . ?
Cl1 Fe N1 C1 -47.4(3) . . . . ?
O2 Fe N1 C26 -98.6(3) . . . . ?
O1 Fe N1 C26 172.5(3) . . . . ?
N2 Fe N1 C26 -25.0(3) . . . . ?
Cl1 Fe N1 C26 70.8(3) . . . . ?
O2 Fe N2 C12 23.3(3) . . . . ?
O1 Fe N2 C12 -70.7(4) . . . . ?
N1 Fe N2 C12 -120.8(3) . . . . ?
Cl1 Fe N2 C12 135.8(3) . . . . ?
O2 Fe N2 C30 -101.4(3) . . . . ?
O1 Fe N2 C30 164.5(3) . . . . ?
N1 Fe N2 C30 114.4(3) . . . . ?
Cl1 Fe N2 C30 11.1(3) . . . . ?
O2 Fe N2 C27 141.8(3) . . . . ?
O1 Fe N2 C27 47.7(5) . . . . ?
N1 Fe N2 C27 -2.4(3) . . . . ?
Cl1 Fe N2 C27 -105.7(3) . . . . ?
C23 N1 C1 C2 59.3(5) . . . . ?
C26 N1 C1 C2 172.6(4) . . . . ?
Fe N1 C1 C2 -70.8(4) . . . . ?
N1 C1 C2 C3 -139.4(4) . . . . ?
N1 C1 C2 C7 42.6(6) . . . . ?
C7 C2 C3 C4 0.3(7) . . . . ?
C1 C2 C3 C4 -177.8(4) . . . . ?
C2 C3 C4 C5 -2.1(7) . . . . ?
C2 C3 C4 Br1 178.5(4) . . . . ?
C3 C4 C5 C6 1.1(7) . . . . ?
Br1 C4 C5 C6 -179.5(3) . . . . ?
C4 C5 C6 C7 1.7(7) . . . . ?
C4 C5 C6 C8 -177.6(4) . . . . ?
Fe O1 C7 C2 0.9(7) . . . . ?
Fe O1 C7 C6 179.9(3) . . . . ?
C3 C2 C7 O1 -178.5(4) . . . . ?
C1 C2 C7 O1 -0.4(7) . . . . ?
C3 C2 C7 C6 2.5(7) . . . . ?
C1 C2 C7 C6 -179.4(4) . . . . ?
C5 C6 C7 O1 177.5(4) . . . . ?
C8 C6 C7 O1 -3.1(6) . . . . ?
C5 C6 C7 C2 -3.5(7) . . . . ?
C8 C6 C7 C2 175.8(4) . . . . ?
C5 C6 C8 C11 1.4(7) . . . . ?
C7 C6 C8 C11 -177.9(5) . . . . ?
C5 C6 C8 C10 -117.2(5) . . . . ?
C7 C6 C8 C10 63.6(5) . . . . ?
C5 C6 C8 C9 120.9(5) . . . . ?
C7 C6 C8 C9 -58.4(6) . . . . ?
C30 N2 C12 C13 62.5(5) . . . . ?
C27 N2 C12 C13 175.8(4) . . . . ?
Fe N2 C12 C13 -65.0(4) . . . . ?
N2 C12 C13 C14 -122.1(5) . . . . ?
N2 C12 C13 C18 59.9(5) . . . . ?
C18 C13 C14 C15 0.5(8) . . . . ?
C12 C13 C14 C15 -177.5(5) . . . . ?
C13 C14 C15 C16 -0.9(8) . . . . ?
C13 C14 C15 Br2 179.7(4) . . . . ?
C14 C15 C16 C17 0.5(8) . . . . ?
Br2 C15 C16 C17 179.9(4) . . . . ?
C15 C16 C17 C18 0.3(7) . . . . ?
C15 C16 C17 C19 178.8(5) . . . . ?
Fe O2 C18 C13 -48.5(6) . . . . ?
Fe O2 C18 C17 132.9(4) . . . . ?
C14 C13 C18 O2 -178.2(4) . . . . ?
C12 C13 C18 O2 -0.1(6) . . . . ?
C14 C13 C18 C17 0.3(7) . . . . ?
C12 C13 C18 C17 178.4(4) . . . . ?
C16 C17 C18 O2 177.8(4) . . . . ?
C19 C17 C18 O2 -0.6(7) . . . . ?
C16 C17 C18 C13 -0.7(7) . . . . ?
C19 C17 C18 C13 -179.2(4) . . . . ?
C16 C17 C19 C20 -117.2(5) . . . . ?
C18 C17 C19 C20 61.2(6) . . . . ?
C16 C17 C19 C22 1.8(7) . . . . ?
C18 C17 C19 C22 -179.8(5) . . . . ?
C16 C17 C19 C21 121.5(5) . . . . ?
C18 C17 C19 C21 -60.1(6) . . . . ?
C1 N1 C23 C24 81.4(5) . . . . ?
C26 N1 C23 C24 -36.9(5) . . . . ?
Fe N1 C23 C24 -156.8(3) . . . . ?
N1 C23 C24 C25 20.4(5) . . . . ?
C23 C24 C25 C26 4.1(6) . . . . ?
C23 N1 C26 C27 -79.1(4) . . . . ?
C1 N1 C26 C27 162.6(4) . . . . ?
Fe N1 C26 C27 48.2(4) . . . . ?
C23 N1 C26 C25 39.2(5) . . . . ?
C1 N1 C26 C25 -79.1(4) . . . . ?
Fe N1 C26 C25 166.5(3) . . . . ?
C24 C25 C26 N1 -26.6(5) . . . . ?
C24 C25 C26 C27 89.8(5) . . . . ?
C12 N2 C27 C26 147.1(4) . . . . ?
C30 N2 C27 C26 -94.8(4) . . . . ?
Fe N2 C27 C26 29.3(4) . . . . ?
C12 N2 C27 C28 -90.7(4) . . . . ?
C30 N2 C27 C28 27.4(5) . . . . ?
Fe N2 C27 C28 151.5(3) . . . . ?
N1 C26 C27 N2 -51.8(5) . . . . ?
C25 C26 C27 N2 -165.9(4) . . . . ?
N1 C26 C27 C28 -170.4(4) . . . . ?
C25 C26 C27 C28 75.6(5) . . . . ?
N2 C27 C28 C29 -8.1(6) . . . . ?
C26 C27 C28 C29 113.0(5) . . . . ?
C27 C28 C29 C30 -14.4(6) . . . . ?
C12 N2 C30 C29 79.7(5) . . . . ?
C27 N2 C30 C29 -36.9(5) . . . . ?
Fe N2 C30 C29 -157.2(3) . . . . ?
C28 C29 C30 N2 32.1(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.464
_refine_diff_density_min         -0.343
_refine_diff_density_rms         0.071

_database_code_depnum_ccdc_archive 'CCDC 988873'
