# 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
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data_shelx

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H18 Fe0.61 N12 Se2 Zn0.39'
_chemical_formula_weight         692.03

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.2142(16)
_cell_length_b                   8.353(2)
_cell_length_c                   19.855(4)
_cell_angle_alpha                87.724(9)
_cell_angle_beta                 83.926(13)
_cell_angle_gamma                88.701(13)
_cell_volume                     1353.4(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    150439
_cell_measurement_theta_min      1.0
_cell_measurement_theta_max      28.7

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.698
_exptl_crystal_F_000             683
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    3.424
_shelx_estimated_absorpt_T_min   0.726
_shelx_estimated_absorpt_T_max   0.726
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.7235
_exptl_absorpt_correction_T_max  0.7235
_exptl_absorpt_process_details   scalepack


_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'φ scans, and ω scans with κ'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7484
_diffrn_reflns_av_unetI/netI     0.0533
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.032
_diffrn_reflns_theta_max         28.687
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.699
_diffrn_measured_fraction_theta_full 0.789
_diffrn_reflns_Laue_measured_fraction_max 0.699
_diffrn_reflns_Laue_measured_fraction_full 0.789
_diffrn_reflns_point_group_measured_fraction_max 0.699
_diffrn_reflns_point_group_measured_fraction_full 0.789
_reflns_number_total             4883
_reflns_number_gt                3448
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        'HKL Denzo (Otwinowski & Minor 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Ortep-3 (Farrugia, 1997)'
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+4.3401P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4883
_refine_ls_number_parameters     353
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0913
_refine_ls_R_factor_gt           0.0515
_refine_ls_wR_factor_ref         0.1002
_refine_ls_wR_factor_gt          0.0850
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_restrained_S_all      1.121
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5228(7) 0.6935(7) 0.1977(4) 0.0516(17) Uani 1 1 d . . . . .
H1 H 0.4805 0.7987 0.2056 0.062 Uiso 1 1 calc R U . . .
C2 C 0.5467(6) 0.6234(6) 0.1354(3) 0.0408(14) Uani 1 1 d . . . . .
H2 H 0.5254 0.6685 0.0924 0.049 Uiso 1 1 calc R U . . .
C3 C 0.6098(6) 0.4702(6) 0.1505(3) 0.0289(11) Uani 1 1 d . . . . .
C4 C 0.6651(6) 0.3349(6) 0.1097(2) 0.0277(11) Uani 1 1 d . . . . .
C5 C 0.6621(6) 0.3219(6) 0.0406(2) 0.0349(13) Uani 1 1 d . . . . .
H5 H 0.6206 0.4076 0.0141 0.042 Uiso 1 1 calc R U . . .
C6 C 0.7205(6) 0.1821(7) 0.0107(3) 0.0402(14) Uani 1 1 d . . . . .
H6 H 0.7176 0.1708 -0.0366 0.048 Uiso 1 1 calc R U . . .
C7 C 0.7830(6) 0.0590(6) 0.0494(3) 0.0368(13) Uani 1 1 d . . . . .
H7 H 0.8252 -0.0365 0.0292 0.044 Uiso 1 1 calc R U . . .
C8 C 0.7829(6) 0.0780(6) 0.1186(2) 0.0268(11) Uani 1 1 d . . . . .
C9 C 0.8424(6) -0.0374(6) 0.1678(3) 0.0308(12) Uani 1 1 d . . . . .
C10 C 0.9167(7) -0.1893(6) 0.1639(4) 0.0467(16) Uani 1 1 d . . . . .
H10 H 0.9469 -0.2482 0.1244 0.056 Uiso 1 1 calc R U . . .
C11 C 0.9366(7) -0.2350(7) 0.2297(4) 0.0574(19) Uani 1 1 d . . . . .
H11 H 0.9826 -0.3338 0.2447 0.069 Uiso 1 1 calc R U . . .
C12 C 0.2606(7) 0.0213(7) 0.3144(4) 0.0552(18) Uani 1 1 d . . . . .
H12 H 0.1611 -0.0316 0.3104 0.066 Uiso 1 1 calc R U . . .
C13 C 0.3173(7) 0.0597(7) 0.3738(3) 0.0452(15) Uani 1 1 d . . . . .
H13 H 0.2669 0.0398 0.4186 0.054 Uiso 1 1 calc R U . . .
C14 C 0.4661(6) 0.1349(6) 0.3539(3) 0.0313(12) Uani 1 1 d . . . . .
C15 C 0.5910(6) 0.2029(6) 0.3902(3) 0.0305(12) Uani 1 1 d . . . . .
C16 C 0.5854(7) 0.2174(7) 0.4599(3) 0.0406(14) Uani 1 1 d . . . . .
H16 H 0.4934 0.1822 0.4893 0.049 Uiso 1 1 calc R U . . .
C17 C 0.7179(7) 0.2847(7) 0.4851(3) 0.0451(15) Uani 1 1 d . . . . .
H17 H 0.7160 0.2985 0.5324 0.054 Uiso 1 1 calc R U . . .
C18 C 0.8534(7) 0.3320(7) 0.4419(3) 0.0409(14) Uani 1 1 d . . . . .
H18 H 0.9462 0.3746 0.4591 0.049 Uiso 1 1 calc R U . . .
C19 C 0.8500(6) 0.3154(6) 0.3731(3) 0.0310(12) Uani 1 1 d . . . . .
C20 C 0.9791(6) 0.3583(6) 0.3190(3) 0.0299(12) Uani 1 1 d . . . . .
C21 C 1.1365(7) 0.4204(7) 0.3169(4) 0.0478(16) Uani 1 1 d . . . . .
H21 H 1.1912 0.4509 0.3541 0.057 Uiso 1 1 calc R U . . .
C22 C 1.1943(7) 0.4278(7) 0.2497(4) 0.0561(18) Uani 1 1 d . . . . .
H22 H 1.2985 0.4651 0.2311 0.067 Uiso 1 1 calc R U . . .
C23 C 0.6990(8) -0.2899(7) 0.4027(3) 0.0436(15) Uani 1 1 d . . . . .
C24 C 1.2703(7) 0.1677(8) 0.0946(3) 0.0428(14) Uani 1 1 d . . . . .
N1 N 0.5686(5) 0.5897(6) 0.2447(3) 0.0434(12) Uani 1 1 d . . . . .
H1N H 0.5639 0.6088 0.2881 0.052 Uiso 1 1 calc R U . . .
N2 N 0.6233(5) 0.4510(5) 0.2172(2) 0.0292(10) Uani 1 1 d . . . . .
N3 N 0.7232(4) 0.2137(5) 0.14795(19) 0.0253(9) Uani 1 1 d . . . . .
N4 N 0.8199(5) 0.0064(5) 0.2322(2) 0.0320(10) Uani 1 1 d . . . . .
N5 N 0.8796(5) -0.1154(6) 0.2690(3) 0.0472(13) Uani 1 1 d . . . . .
H5N H 0.8810 -0.1164 0.3132 0.057 Uiso 1 1 calc R U . . .
N6 N 0.3684(6) 0.0704(5) 0.2626(3) 0.0444(13) Uani 1 1 d . . . . .
H6N H 0.3571 0.0582 0.2195 0.053 Uiso 1 1 calc R U . . .
N7 N 0.4957(5) 0.1408(5) 0.2856(2) 0.0320(10) Uani 1 1 d . . . . .
N9 N 0.9443(5) 0.3287(5) 0.2560(2) 0.0307(10) Uani 1 1 d . . . . .
N10 N 1.0767(5) 0.3725(5) 0.2147(3) 0.0449(12) Uani 1 1 d . . . . .
H10N H 1.0857 0.3660 0.1703 0.054 Uiso 1 1 calc R U . . .
N11 N 0.5915(7) -0.3495(6) 0.3802(3) 0.0537(14) Uani 1 1 d . . . . .
N12 N 1.3293(6) 0.0659(7) 0.1246(3) 0.0529(14) Uani 1 1 d . . . . .
Fe1 Fe 0.71931(7) 0.23222(7) 0.24807(3) 0.0232(3) Uani 0.608(15) 1 d . . P . .
Zn1 Zn 0.71931(7) 0.23222(7) 0.24807(3) 0.0232(3) Uani 0.392(15) 1 d . . P . .
Se1 Se 0.86428(8) -0.19014(8) 0.43577(3) 0.0544(2) Uani 1 1 d . . . . .
Se2 Se 1.16967(8) 0.32871(8) 0.04954(3) 0.0512(2) Uani 1 1 d . . . . .
N8 N 0.7205(5) 0.2514(5) 0.3478(2) 0.0285(10) 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
C1 N1 1.326(8) . ?
C1 C2 1.384(8) . ?
C2 C3 1.404(7) . ?
C3 N2 1.342(6) . ?
C3 C4 1.454(6) . ?
C4 N3 1.351(6) . ?
C4 C5 1.383(7) . ?
C5 C6 1.384(7) . ?
C6 C7 1.381(7) . ?
C7 C8 1.388(7) . ?
C8 N3 1.354(6) . ?
C8 C9 1.458(7) . ?
C9 N4 1.337(6) . ?
C9 C10 1.398(7) . ?
C10 C11 1.371(9) . ?
C11 N5 1.337(8) . ?
C12 N6 1.342(8) . ?
C12 C13 1.366(8) . ?
C13 C14 1.400(7) . ?
C14 N7 1.352(6) . ?
C14 C15 1.451(7) . ?
C15 N8 1.344(6) . ?
C15 C16 1.390(7) . ?
C16 C17 1.384(8) . ?
C17 C18 1.386(8) . ?
C18 C19 1.381(7) . ?
C19 N8 1.352(6) . ?
C19 C20 1.467(7) . ?
C20 N9 1.346(6) . ?
C20 C21 1.400(7) . ?
C21 C22 1.368(9) . ?
C22 N10 1.348(8) . ?
C23 N11 1.162(7) . ?
C23 Se1 1.803(7) . ?
C24 N12 1.146(7) . ?
C24 Se2 1.818(7) . ?
N1 N2 1.347(5) . ?
N2 Fe1 2.070(4) . ?
N3 Fe1 1.997(4) . ?
N4 N5 1.342(6) . ?
N4 Fe1 2.065(4) . ?
N6 N7 1.341(6) . ?
N7 Fe1 2.059(4) . ?
N9 N10 1.339(5) . ?
N9 Fe1 2.057(4) . ?
Fe1 N8 1.995(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 108.8(5) . . ?
C1 C2 C3 103.7(5) . . ?
N2 C3 C2 110.6(4) . . ?
N2 C3 C4 115.7(4) . . ?
C2 C3 C4 133.7(5) . . ?
N3 C4 C5 121.1(5) . . ?
N3 C4 C3 111.4(4) . . ?
C5 C4 C3 127.5(5) . . ?
C4 C5 C6 118.9(5) . . ?
C7 C6 C5 120.2(5) . . ?
C6 C7 C8 118.6(5) . . ?
N3 C8 C7 121.2(5) . . ?
N3 C8 C9 111.9(4) . . ?
C7 C8 C9 126.9(5) . . ?
N4 C9 C10 110.2(5) . . ?
N4 C9 C8 115.1(4) . . ?
C10 C9 C8 134.7(5) . . ?
C11 C10 C9 104.9(5) . . ?
N5 C11 C10 107.7(5) . . ?
N6 C12 C13 108.9(5) . . ?
C12 C13 C14 104.5(5) . . ?
N7 C14 C13 110.0(5) . . ?
N7 C14 C15 115.8(5) . . ?
C13 C14 C15 134.2(5) . . ?
N8 C15 C16 121.7(5) . . ?
N8 C15 C14 111.7(4) . . ?
C16 C15 C14 126.6(5) . . ?
C17 C16 C15 118.0(5) . . ?
C16 C17 C18 120.6(5) . . ?
C19 C18 C17 118.3(5) . . ?
N8 C19 C18 121.6(5) . . ?
N8 C19 C20 111.3(4) . . ?
C18 C19 C20 127.1(5) . . ?
N9 C20 C21 110.2(5) . . ?
N9 C20 C19 114.9(4) . . ?
C21 C20 C19 134.9(5) . . ?
C22 C21 C20 105.0(6) . . ?
N10 C22 C21 107.6(5) . . ?
N11 C23 Se1 177.7(6) . . ?
N12 C24 Se2 177.8(6) . . ?
C1 N1 N2 111.2(5) . . ?
C3 N2 N1 105.8(4) . . ?
C3 N2 Fe1 115.6(3) . . ?
N1 N2 Fe1 138.6(4) . . ?
C4 N3 C8 120.0(4) . . ?
C4 N3 Fe1 120.4(3) . . ?
C8 N3 Fe1 119.6(3) . . ?
C9 N4 N5 105.9(5) . . ?
C9 N4 Fe1 116.0(3) . . ?
N5 N4 Fe1 138.0(4) . . ?
C11 N5 N4 111.3(5) . . ?
N7 N6 C12 110.6(5) . . ?
N6 N7 C14 106.1(4) . . ?
N6 N7 Fe1 138.7(4) . . ?
C14 N7 Fe1 115.0(3) . . ?
N10 N9 C20 105.7(4) . . ?
N10 N9 Fe1 138.0(4) . . ?
C20 N9 Fe1 116.4(3) . . ?
N9 N10 C22 111.5(5) . . ?
N8 Fe1 N3 178.79(17) . . ?
N8 Fe1 N9 77.10(17) . . ?
N3 Fe1 N9 101.72(16) . . ?
N8 Fe1 N7 77.50(17) . . ?
N3 Fe1 N7 103.67(16) . . ?
N9 Fe1 N7 154.59(16) . . ?
N8 Fe1 N4 102.53(16) . . ?
N3 Fe1 N4 77.17(16) . . ?
N9 Fe1 N4 92.38(16) . . ?
N7 Fe1 N4 92.26(16) . . ?
N8 Fe1 N2 103.41(16) . . ?
N3 Fe1 N2 76.87(15) . . ?
N9 Fe1 N2 92.15(15) . . ?
N7 Fe1 N2 94.52(15) . . ?
N4 Fe1 N2 154.03(16) . . ?
C15 N8 C19 119.8(4) . . ?
C15 N8 Fe1 119.9(3) . . ?
C19 N8 Fe1 120.3(3) . . ?

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
N1 C1 C2 C3 0.1(6) . . . . ?
C1 C2 C3 N2 -0.3(6) . . . . ?
C1 C2 C3 C4 -178.6(5) . . . . ?
N2 C3 C4 N3 -1.0(6) . . . . ?
C2 C3 C4 N3 177.2(5) . . . . ?
N2 C3 C4 C5 178.7(5) . . . . ?
C2 C3 C4 C5 -3.1(9) . . . . ?
N3 C4 C5 C6 -0.2(8) . . . . ?
C3 C4 C5 C6 -179.9(5) . . . . ?
C4 C5 C6 C7 -1.0(8) . . . . ?
C5 C6 C7 C8 1.1(8) . . . . ?
C6 C7 C8 N3 -0.1(8) . . . . ?
C6 C7 C8 C9 179.8(5) . . . . ?
N3 C8 C9 N4 3.5(6) . . . . ?
C7 C8 C9 N4 -176.4(5) . . . . ?
N3 C8 C9 C10 -178.2(5) . . . . ?
C7 C8 C9 C10 1.9(10) . . . . ?
N4 C9 C10 C11 0.4(6) . . . . ?
C8 C9 C10 C11 -177.9(6) . . . . ?
C9 C10 C11 N5 -1.0(6) . . . . ?
N6 C12 C13 C14 0.0(6) . . . . ?
C12 C13 C14 N7 0.1(6) . . . . ?
C12 C13 C14 C15 -178.8(5) . . . . ?
N7 C14 C15 N8 -3.8(6) . . . . ?
C13 C14 C15 N8 175.1(5) . . . . ?
N7 C14 C15 C16 177.0(5) . . . . ?
C13 C14 C15 C16 -4.1(9) . . . . ?
N8 C15 C16 C17 0.3(8) . . . . ?
C14 C15 C16 C17 179.5(5) . . . . ?
C15 C16 C17 C18 -1.7(8) . . . . ?
C16 C17 C18 C19 2.3(8) . . . . ?
C17 C18 C19 N8 -1.5(8) . . . . ?
C17 C18 C19 C20 179.7(5) . . . . ?
N8 C19 C20 N9 0.9(6) . . . . ?
C18 C19 C20 N9 179.7(5) . . . . ?
N8 C19 C20 C21 -177.0(5) . . . . ?
C18 C19 C20 C21 1.8(9) . . . . ?
N9 C20 C21 C22 0.3(6) . . . . ?
C19 C20 C21 C22 178.3(5) . . . . ?
C20 C21 C22 N10 -0.1(6) . . . . ?
C2 C1 N1 N2 0.1(7) . . . . ?
C2 C3 N2 N1 0.3(5) . . . . ?
C4 C3 N2 N1 179.0(4) . . . . ?
C2 C3 N2 Fe1 -178.8(3) . . . . ?
C4 C3 N2 Fe1 -0.2(5) . . . . ?
C1 N1 N2 C3 -0.3(6) . . . . ?
C1 N1 N2 Fe1 178.6(4) . . . . ?
C5 C4 N3 C8 1.3(7) . . . . ?
C3 C4 N3 C8 -179.0(4) . . . . ?
C5 C4 N3 Fe1 -177.9(4) . . . . ?
C3 C4 N3 Fe1 1.8(5) . . . . ?
C7 C8 N3 C4 -1.2(7) . . . . ?
C9 C8 N3 C4 179.0(4) . . . . ?
C7 C8 N3 Fe1 178.1(4) . . . . ?
C9 C8 N3 Fe1 -1.8(5) . . . . ?
C10 C9 N4 N5 0.2(6) . . . . ?
C8 C9 N4 N5 179.0(4) . . . . ?
C10 C9 N4 Fe1 177.7(3) . . . . ?
C8 C9 N4 Fe1 -3.6(6) . . . . ?
C10 C11 N5 N4 1.2(6) . . . . ?
C9 N4 N5 C11 -0.9(6) . . . . ?
Fe1 N4 N5 C11 -177.5(4) . . . . ?
C13 C12 N6 N7 0.0(6) . . . . ?
C12 N6 N7 C14 0.1(5) . . . . ?
C12 N6 N7 Fe1 173.6(4) . . . . ?
C13 C14 N7 N6 -0.1(5) . . . . ?
C15 C14 N7 N6 179.0(4) . . . . ?
C13 C14 N7 Fe1 -175.4(3) . . . . ?
C15 C14 N7 Fe1 3.8(5) . . . . ?
C21 C20 N9 N10 -0.4(5) . . . . ?
C19 C20 N9 N10 -178.8(4) . . . . ?
C21 C20 N9 Fe1 178.8(3) . . . . ?
C19 C20 N9 Fe1 0.4(5) . . . . ?
C20 N9 N10 C22 0.4(6) . . . . ?
Fe1 N9 N10 C22 -178.6(4) . . . . ?
C21 C22 N10 N9 -0.2(6) . . . . ?
C16 C15 N8 C19 0.4(7) . . . . ?
C14 C15 N8 C19 -178.8(4) . . . . ?
C16 C15 N8 Fe1 -178.6(4) . . . . ?
C14 C15 N8 Fe1 2.1(5) . . . . ?
C18 C19 N8 C15 0.2(7) . . . . ?
C20 C19 N8 C15 179.1(4) . . . . ?
C18 C19 N8 Fe1 179.2(4) . . . . ?
C20 C19 N8 Fe1 -1.9(5) . . . . ?

_refine_diff_density_max         0.475
_refine_diff_density_min         -0.574
_refine_diff_density_rms         0.090

_shelxl_version_number           2013-4



_database_code_depnum_ccdc_archive 'CCDC 967626'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
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#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
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#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
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data_shelx

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H18 Fe0.56 N12 Se2 Zn0.44'
_chemical_formula_weight         692.46

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.3680(10)
_cell_length_b                   8.426(2)
_cell_length_c                   19.889(5)
_cell_angle_alpha                87.024(8)
_cell_angle_beta                 83.163(6)
_cell_angle_gamma                88.898(9)
_cell_volume                     1390.4(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    188877
_cell_measurement_theta_min      1.0
_cell_measurement_theta_max      27.88


_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.654
_exptl_crystal_F_000             684
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    3.348
_shelx_estimated_absorpt_T_min   0.731
_shelx_estimated_absorpt_T_max   0.731
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.7404
_exptl_absorpt_correction_T_max  0.7404
_exptl_absorpt_process_details   scalepack


_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'φ scans, and ω scans with κ'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7964
_diffrn_reflns_av_unetI/netI     0.0492
_diffrn_reflns_av_R_equivalents  0.0316
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.032
_diffrn_reflns_theta_max         27.931
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.700
_diffrn_measured_fraction_theta_full 0.753
_diffrn_reflns_Laue_measured_fraction_max 0.700
_diffrn_reflns_Laue_measured_fraction_full 0.753
_diffrn_reflns_point_group_measured_fraction_max 0.700
_diffrn_reflns_point_group_measured_fraction_full 0.753
_reflns_number_total             4657
_reflns_number_gt                2930
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        'HKL Denzo (Otwinowski & Minor 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Ortep-3 (Farrugia, 1997)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0051P)²+3.1247P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4657
_refine_ls_number_parameters     353
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1029
_refine_ls_R_factor_gt           0.0526
_refine_ls_wR_factor_ref         0.0993
_refine_ls_wR_factor_gt          0.0834
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.73503(8) 0.22740(8) 0.24897(3) 0.0450(3) Uani 0.559(15) 1 d . . P . .
Zn1 Zn 0.73503(8) 0.22740(8) 0.24897(3) 0.0450(3) Uani 0.441(15) 1 d . . P . .
Se2 Se 1.18568(9) 0.31273(9) 0.06115(3) 0.0846(3) Uani 1 1 d . . . . .
Se1 Se 0.86985(10) -0.18548(10) 0.42767(4) 0.0927(3) Uani 1 1 d . . . . .
N3 N 0.7365(5) 0.2126(5) 0.14346(19) 0.0430(10) Uani 1 1 d . . . . .
N7 N 0.5027(5) 0.1325(5) 0.2933(2) 0.0479(11) Uani 1 1 d . . . . .
N8 N 0.7273(5) 0.2512(5) 0.35451(19) 0.0442(10) Uani 1 1 d . . . . .
N1 N 0.5834(5) 0.5967(5) 0.2367(2) 0.0540(12) Uani 1 1 d . . . . .
H1N H 0.5788 0.6207 0.2783 0.065 Uiso 1 1 calc R U . . .
C15 C 0.5948(7) 0.2056(6) 0.3951(3) 0.0530(14) Uani 1 1 d . . . . .
N6 N 0.3756(6) 0.0602(5) 0.2736(2) 0.0606(13) Uani 1 1 d . . . . .
H6N H 0.3638 0.0434 0.2322 0.073 Uiso 1 1 calc R U . . .
C8 C 0.7915(6) 0.0795(6) 0.1130(3) 0.0496(13) Uani 1 1 d . . . . .
N2 N 0.6377(5) 0.4564(5) 0.2125(2) 0.0435(10) Uani 1 1 d . . . . .
N9 N 0.9661(5) 0.3264(5) 0.2647(2) 0.0502(11) Uani 1 1 d . . . . .
N5 N 0.9067(6) -0.1309(6) 0.2563(3) 0.0648(13) Uani 1 1 d . . . . .
H5N H 0.9146 -0.1395 0.2991 0.078 Uiso 1 1 calc R U . . .
N10 N 1.1054(6) 0.3690(5) 0.2278(2) 0.0588(12) Uani 1 1 d . . . . .
H10N H 1.1257 0.3611 0.1847 0.071 Uiso 1 1 calc R U . . .
N4 N 0.8402(5) -0.0061(5) 0.2248(2) 0.0505(11) Uani 1 1 d . . . . .
C20 C 0.9837(6) 0.3569(6) 0.3287(3) 0.0504(14) Uani 1 1 d . . . . .
C24 C 1.2831(8) 0.1519(8) 0.1051(3) 0.0656(17) Uani 1 1 d . . . . .
C3 C 0.6239(6) 0.4696(6) 0.1458(3) 0.0458(13) Uani 1 1 d . . . . .
C19 C 0.8501(7) 0.3156(6) 0.3796(3) 0.0518(14) Uani 1 1 d . . . . .
C21 C 1.1361(7) 0.4183(7) 0.3321(4) 0.0708(18) Uani 1 1 d . . . . .
H21 H 1.1791 0.4481 0.3705 0.085 Uiso 1 1 calc R U . . .
C4 C 0.6776(6) 0.3319(6) 0.1067(2) 0.0474(13) Uani 1 1 d . . . . .
C1 C 0.5376(7) 0.6935(7) 0.1865(3) 0.0680(17) Uani 1 1 d . . . . .
H1 H 0.4964 0.7962 0.1912 0.082 Uiso 1 1 calc R U . . .
C14 C 0.4733(7) 0.1327(6) 0.3607(3) 0.0535(14) Uani 1 1 d . . . . .
C9 C 0.8540(6) -0.0383(6) 0.1590(3) 0.0482(13) Uani 1 1 d . . . . .
C7 C 0.7850(7) 0.0635(7) 0.0445(3) 0.0630(16) Uani 1 1 d . . . . .
H7 H 0.8221 -0.0291 0.0240 0.076 Uiso 1 1 calc R U . . .
C16 C 0.5840(8) 0.2247(8) 0.4650(3) 0.0750(18) Uani 1 1 d . . . . .
H16 H 0.4934 0.1916 0.4935 0.090 Uiso 1 1 calc R U . . .
C22 C 1.2079(7) 0.4251(7) 0.2670(4) 0.0755(19) Uani 1 1 d . . . . .
H22 H 1.3107 0.4623 0.2523 0.091 Uiso 1 1 calc R U . . .
C2 C 0.5614(7) 0.6167(7) 0.1279(3) 0.0624(16) Uani 1 1 d . . . . .
H2 H 0.5404 0.6547 0.0851 0.075 Uiso 1 1 calc R U . . .
C10 C 0.9299(7) -0.1858(7) 0.1491(3) 0.0690(17) Uani 1 1 d . . . . .
H10 H 0.9551 -0.2356 0.1085 0.083 Uiso 1 1 calc R U . . .
C13 C 0.3268(7) 0.0623(7) 0.3839(3) 0.0690(17) Uani 1 1 d . . . . .
H13 H 0.2787 0.0489 0.4284 0.083 Uiso 1 1 calc R U . . .
C23 C 0.7079(9) -0.2806(9) 0.3947(3) 0.076(2) Uani 1 1 d . . . . .
C18 C 0.8453(8) 0.3373(7) 0.4486(3) 0.0721(18) Uani 1 1 d . . . . .
H18 H 0.9322 0.3808 0.4659 0.087 Uiso 1 1 calc R U . . .
C5 C 0.6695(7) 0.3233(7) 0.0377(3) 0.0612(16) Uani 1 1 d . . . . .
H5 H 0.6290 0.4079 0.0127 0.073 Uiso 1 1 calc R U . . .
C11 C 0.9587(8) -0.2403(8) 0.2121(4) 0.081(2) Uani 1 1 d . . . . .
H11 H 1.0067 -0.3374 0.2227 0.097 Uiso 1 1 calc R U . . .
C12 C 0.2704(8) 0.0178(7) 0.3269(4) 0.0743(18) Uani 1 1 d . . . . .
H12 H 0.1739 -0.0339 0.3251 0.089 Uiso 1 1 calc R U . . .
C6 C 0.7232(8) 0.1856(8) 0.0074(3) 0.0724(18) Uani 1 1 d . . . . .
H6 H 0.7173 0.1759 -0.0386 0.087 Uiso 1 1 calc R U . . .
C17 C 0.7099(10) 0.2934(8) 0.4906(3) 0.086(2) Uani 1 1 d . . . . .
H17 H 0.7033 0.3102 0.5367 0.103 Uiso 1 1 calc R U . . .
N12 N 1.3426(7) 0.0514(7) 0.1346(3) 0.0888(18) Uani 1 1 d . . . . .
N11 N 0.6039(8) -0.3373(8) 0.3715(3) 0.097(2) 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 N3 2.107(4) . ?
Fe1 N8 2.112(4) . ?
Fe1 N9 2.183(4) . ?
Fe1 N7 2.185(4) . ?
Fe1 N4 2.193(4) . ?
Fe1 N2 2.202(4) . ?
Se2 C24 1.808(7) . ?
Se1 C23 1.794(8) . ?
N3 C4 1.334(6) . ?
N3 C8 1.349(6) . ?
N7 C14 1.334(6) . ?
N7 N6 1.344(5) . ?
N8 C19 1.331(6) . ?
N8 C15 1.342(6) . ?
N1 C1 1.342(7) . ?
N1 N2 1.349(5) . ?
C15 C16 1.398(7) . ?
C15 C14 1.455(7) . ?
N6 C12 1.333(7) . ?
C8 C7 1.384(7) . ?
C8 C9 1.448(7) . ?
N2 C3 1.345(6) . ?
N9 C20 1.336(6) . ?
N9 N10 1.347(6) . ?
N5 C11 1.338(7) . ?
N5 N4 1.342(6) . ?
N10 C22 1.333(7) . ?
N4 C9 1.340(6) . ?
C20 C21 1.396(7) . ?
C20 C19 1.452(7) . ?
C24 N12 1.145(7) . ?
C3 C2 1.382(7) . ?
C3 C4 1.464(7) . ?
C19 C18 1.388(7) . ?
C21 C22 1.361(9) . ?
C4 C5 1.387(7) . ?
C1 C2 1.354(8) . ?
C14 C13 1.390(7) . ?
C9 C10 1.398(7) . ?
C7 C6 1.364(8) . ?
C16 C17 1.374(9) . ?
C10 C11 1.358(8) . ?
C13 C12 1.353(8) . ?
C23 N11 1.155(8) . ?
C18 C17 1.370(8) . ?
C5 C6 1.378(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Fe1 N8 177.53(16) . . ?
N3 Fe1 N9 106.64(16) . . ?
N8 Fe1 N9 73.86(16) . . ?
N3 Fe1 N7 105.11(16) . . ?
N8 Fe1 N7 74.45(16) . . ?
N9 Fe1 N7 148.24(16) . . ?
N3 Fe1 N4 74.17(16) . . ?
N8 Fe1 N4 108.27(16) . . ?
N9 Fe1 N4 93.35(15) . . ?
N7 Fe1 N4 94.42(16) . . ?
N3 Fe1 N2 74.12(15) . . ?
N8 Fe1 N2 103.46(15) . . ?
N9 Fe1 N2 93.94(15) . . ?
N7 Fe1 N2 95.45(15) . . ?
N4 Fe1 N2 148.23(15) . . ?
C4 N3 C8 119.4(4) . . ?
C4 N3 Fe1 120.4(3) . . ?
C8 N3 Fe1 120.1(3) . . ?
C14 N7 N6 104.9(4) . . ?
C14 N7 Fe1 115.9(4) . . ?
N6 N7 Fe1 139.0(3) . . ?
C19 N8 C15 120.9(4) . . ?
C19 N8 Fe1 120.2(3) . . ?
C15 N8 Fe1 118.9(3) . . ?
C1 N1 N2 110.5(4) . . ?
N8 C15 C16 120.2(5) . . ?
N8 C15 C14 114.5(4) . . ?
C16 C15 C14 125.2(6) . . ?
C12 N6 N7 110.8(5) . . ?
N3 C8 C7 121.1(5) . . ?
N3 C8 C9 113.2(4) . . ?
C7 C8 C9 125.7(5) . . ?
C3 N2 N1 105.1(4) . . ?
C3 N2 Fe1 115.3(3) . . ?
N1 N2 Fe1 139.6(3) . . ?
C20 N9 N10 105.6(4) . . ?
C20 N9 Fe1 115.8(4) . . ?
N10 N9 Fe1 138.6(4) . . ?
C11 N5 N4 110.6(5) . . ?
C22 N10 N9 111.0(5) . . ?
C9 N4 N5 105.9(4) . . ?
C9 N4 Fe1 115.2(3) . . ?
N5 N4 Fe1 138.8(4) . . ?
N9 C20 C21 110.3(5) . . ?
N9 C20 C19 116.6(5) . . ?
C21 C20 C19 133.1(6) . . ?
N12 C24 Se2 178.0(6) . . ?
N2 C3 C2 111.0(5) . . ?
N2 C3 C4 116.3(4) . . ?
C2 C3 C4 132.8(5) . . ?
N8 C19 C18 121.1(5) . . ?
N8 C19 C20 113.6(4) . . ?
C18 C19 C20 125.3(6) . . ?
C22 C21 C20 104.8(6) . . ?
N3 C4 C5 122.0(5) . . ?
N3 C4 C3 113.8(4) . . ?
C5 C4 C3 124.2(5) . . ?
N1 C1 C2 108.6(5) . . ?
N7 C14 C13 111.3(5) . . ?
N7 C14 C15 116.0(5) . . ?
C13 C14 C15 132.7(5) . . ?
N4 C9 C10 110.2(5) . . ?
N4 C9 C8 117.2(5) . . ?
C10 C9 C8 132.6(5) . . ?
C6 C7 C8 119.0(5) . . ?
C17 C16 C15 118.7(6) . . ?
N10 C22 C21 108.2(6) . . ?
C1 C2 C3 104.9(5) . . ?
C11 C10 C9 104.6(5) . . ?
C12 C13 C14 104.0(5) . . ?
N11 C23 Se1 177.4(7) . . ?
C17 C18 C19 118.7(6) . . ?
C6 C5 C4 118.0(5) . . ?
N5 C11 C10 108.6(5) . . ?
N6 C12 C13 108.9(6) . . ?
C7 C6 C5 120.5(5) . . ?
C18 C17 C16 120.3(6) . . ?

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
C19 N8 C15 C16 -0.2(8) . . . . ?
Fe1 N8 C15 C16 -177.9(4) . . . . ?
C19 N8 C15 C14 -178.1(5) . . . . ?
Fe1 N8 C15 C14 4.2(6) . . . . ?
C14 N7 N6 C12 0.4(6) . . . . ?
Fe1 N7 N6 C12 175.0(4) . . . . ?
C4 N3 C8 C7 -1.3(8) . . . . ?
Fe1 N3 C8 C7 176.2(4) . . . . ?
C4 N3 C8 C9 179.0(5) . . . . ?
Fe1 N3 C8 C9 -3.5(6) . . . . ?
C1 N1 N2 C3 -0.1(5) . . . . ?
C1 N1 N2 Fe1 -179.7(4) . . . . ?
C20 N9 N10 C22 -0.2(6) . . . . ?
Fe1 N9 N10 C22 179.9(4) . . . . ?
C11 N5 N4 C9 -1.0(6) . . . . ?
C11 N5 N4 Fe1 -176.5(4) . . . . ?
N10 N9 C20 C21 -0.4(6) . . . . ?
Fe1 N9 C20 C21 179.5(3) . . . . ?
N10 N9 C20 C19 -177.9(4) . . . . ?
Fe1 N9 C20 C19 2.1(6) . . . . ?
N1 N2 C3 C2 0.0(6) . . . . ?
Fe1 N2 C3 C2 179.8(4) . . . . ?
N1 N2 C3 C4 179.2(4) . . . . ?
Fe1 N2 C3 C4 -1.0(6) . . . . ?
C15 N8 C19 C18 0.1(8) . . . . ?
Fe1 N8 C19 C18 177.8(4) . . . . ?
C15 N8 C19 C20 179.6(5) . . . . ?
Fe1 N8 C19 C20 -2.7(6) . . . . ?
N9 C20 C19 N8 0.3(7) . . . . ?
C21 C20 C19 N8 -176.5(6) . . . . ?
N9 C20 C19 C18 179.8(5) . . . . ?
C21 C20 C19 C18 3.0(10) . . . . ?
N9 C20 C21 C22 0.8(7) . . . . ?
C19 C20 C21 C22 177.7(6) . . . . ?
C8 N3 C4 C5 0.6(8) . . . . ?
Fe1 N3 C4 C5 -176.9(4) . . . . ?
C8 N3 C4 C3 -179.3(4) . . . . ?
Fe1 N3 C4 C3 3.2(6) . . . . ?
N2 C3 C4 N3 -1.3(7) . . . . ?
C2 C3 C4 N3 177.7(6) . . . . ?
N2 C3 C4 C5 178.8(5) . . . . ?
C2 C3 C4 C5 -2.2(9) . . . . ?
N2 N1 C1 C2 0.1(7) . . . . ?
N6 N7 C14 C13 -0.8(6) . . . . ?
Fe1 N7 C14 C13 -176.8(4) . . . . ?
N6 N7 C14 C15 -180.0(4) . . . . ?
Fe1 N7 C14 C15 4.0(6) . . . . ?
N8 C15 C14 N7 -5.4(7) . . . . ?
C16 C15 C14 N7 176.9(5) . . . . ?
N8 C15 C14 C13 175.6(6) . . . . ?
C16 C15 C14 C13 -2.2(10) . . . . ?
N5 N4 C9 C10 0.1(6) . . . . ?
Fe1 N4 C9 C10 176.9(4) . . . . ?
N5 N4 C9 C8 -179.7(4) . . . . ?
Fe1 N4 C9 C8 -3.0(6) . . . . ?
N3 C8 C9 N4 4.2(7) . . . . ?
C7 C8 C9 N4 -175.5(5) . . . . ?
N3 C8 C9 C10 -175.6(5) . . . . ?
C7 C8 C9 C10 4.7(10) . . . . ?
N3 C8 C7 C6 0.7(9) . . . . ?
C9 C8 C7 C6 -179.7(6) . . . . ?
N8 C15 C16 C17 1.2(9) . . . . ?
C14 C15 C16 C17 178.8(6) . . . . ?
N9 N10 C22 C21 0.7(7) . . . . ?
C20 C21 C22 N10 -0.9(7) . . . . ?
N1 C1 C2 C3 -0.1(7) . . . . ?
N2 C3 C2 C1 0.1(7) . . . . ?
C4 C3 C2 C1 -179.0(6) . . . . ?
N4 C9 C10 C11 0.7(7) . . . . ?
C8 C9 C10 C11 -179.5(6) . . . . ?
N7 C14 C13 C12 0.8(7) . . . . ?
C15 C14 C13 C12 179.8(6) . . . . ?
N8 C19 C18 C17 -1.0(9) . . . . ?
C20 C19 C18 C17 179.5(6) . . . . ?
N3 C4 C5 C6 0.6(8) . . . . ?
C3 C4 C5 C6 -179.5(5) . . . . ?
N4 N5 C11 C10 1.4(7) . . . . ?
C9 C10 C11 N5 -1.3(7) . . . . ?
N7 N6 C12 C13 0.0(7) . . . . ?
C14 C13 C12 N6 -0.5(7) . . . . ?
C8 C7 C6 C5 0.6(9) . . . . ?
C4 C5 C6 C7 -1.2(9) . . . . ?
C19 C18 C17 C16 2.0(10) . . . . ?
C15 C16 C17 C18 -2.1(10) . . . . ?

_refine_diff_density_max         0.416
_refine_diff_density_min         -0.417
_refine_diff_density_rms         0.062

_shelxl_version_number           2013-4



_database_code_depnum_ccdc_archive 'CCDC 967627'
