# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2014

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#                 Cambridge Crystallographic Data Centre
#                                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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#  from this site to visualise CIF-encoded structures and 
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data_1
#1783GuillotICMMO

_database_code_CSD               'CCDC 1010286'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C36 H36 Fe N6, 2(C N Se), 2(C H4 O)'
_chemical_formula_sum            ' C40 H44 Fe N8 O2 Se2'
_chemical_melting_point          ?

_exptl_crystal_description       ?
_exptl_crystal_colour            red

_diffrn_ambient_temperature      100(1)
_chemical_formula_weight         882.60

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0031 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 0.3460 0.8476 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0922 2.2336 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0109 0.0061 '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'
_symmetry_int_tables_number      2
_chemical_absolute_configuration .

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

_cell_length_a                   10.5940(5)
_cell_length_b                   14.2967(7)
_cell_length_c                   14.5177(8)
_cell_angle_alpha                84.8660(10)
_cell_angle_beta                 68.8300(10)
_cell_angle_gamma                77.3390(10)
_cell_volume                     2000.46(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(1)
_cell_measurement_reflns_used    9916
_cell_measurement_theta_min      2.79
_cell_measurement_theta_max      35.92
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             900
_exptl_absorpt_coefficient_mu    2.241
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_correction_T_min  0.5715
_exptl_absorpt_correction_T_max  0.8991
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            36266
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_av_sigmaI/netI    0.0521
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.46
_diffrn_reflns_theta_max         36.42
_reflns_number_total             16446
_reflns_number_gt                11527
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0819P)²+4.8864P] 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         16446
_refine_ls_number_parameters     488
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0978
_refine_ls_R_factor_gt           0.0632
_refine_ls_wR_factor_ref         0.1832
_refine_ls_wR_factor_gt          0.1633
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.003

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
C100 C -0.1308(18) 0.6438(12) 0.9647(15) 0.250(12) Uani 1 1 d . . .
H10A H -0.1479 0.5955 1.0156 0.376 Uiso 1 1 calc R . .
H10B H -0.1840 0.6419 0.9239 0.376 Uiso 1 1 calc R . .
H10C H -0.1569 0.7058 0.9944 0.376 Uiso 1 1 calc R . .
O100 O 0.0072(12) 0.6269(10) 0.9081(11) 0.206(5) Uani 1 1 d . . .
H100 H 0.0500 0.6469 0.9365 0.310 Uiso 1 1 calc R . .
C1 C 0.4196(3) 0.80076(19) 0.46002(19) 0.0138(4) Uani 1 1 d . . .
H1 H 0.4739 0.7395 0.4462 0.017 Uiso 1 1 calc R . .
C2 C 0.4279(3) 0.8528(2) 0.53295(19) 0.0157(4) Uani 1 1 d . . .
H2 H 0.4864 0.8263 0.5674 0.019 Uiso 1 1 calc R . .
C3 C 0.3483(3) 0.94526(19) 0.55472(18) 0.0150(4) Uani 1 1 d . . .
C4 C 0.2638(3) 0.98166(18) 0.49997(18) 0.0142(4) Uani 1 1 d . . .
H4 H 0.2105 1.0434 0.5114 0.017 Uiso 1 1 calc R . .
C5 C 0.2594(3) 0.92536(18) 0.42791(17) 0.0119(4) Uani 1 1 d . . .
C6 C 0.1725(2) 0.95635(18) 0.36688(17) 0.0120(4) Uani 1 1 d . . .
C7 C 0.0912(3) 1.04685(19) 0.36918(19) 0.0151(4) Uani 1 1 d . . .
H7 H 0.0896 1.0928 0.4113 0.018 Uiso 1 1 calc R . .
C8 C 0.0118(3) 1.06969(19) 0.30889(19) 0.0153(4) Uani 1 1 d . . .
C9 C 0.0153(3) 0.99690(19) 0.24949(19) 0.0148(4) Uani 1 1 d . . .
H9 H -0.0389 1.0081 0.2099 0.018 Uiso 1 1 calc R . .
C10 C 0.0994(3) 0.90803(19) 0.24959(19) 0.0140(4) Uani 1 1 d . . .
H10 H 0.1009 0.8607 0.2090 0.017 Uiso 1 1 calc R . .
C11 C 0.3529(3) 1.0024(2) 0.6347(2) 0.0205(5) Uani 1 1 d . . .
H11A H 0.2907 0.9850 0.6973 0.031 Uiso 1 1 calc R . .
H11B H 0.3259 1.0695 0.6221 0.031 Uiso 1 1 calc R . .
H11C H 0.4452 0.9892 0.6358 0.031 Uiso 1 1 calc R . .
C12 C -0.0718(3) 1.1687(2) 0.3072(2) 0.0222(5) Uani 1 1 d . . .
H12A H -0.0139 1.2087 0.2628 0.033 Uiso 1 1 calc R . .
H12B H -0.1089 1.1949 0.3724 0.033 Uiso 1 1 calc R . .
H12C H -0.1462 1.1658 0.2853 0.033 Uiso 1 1 calc R . .
C13 C 0.5208(3) 0.89442(19) 0.20605(19) 0.0163(5) Uani 1 1 d . . .
H13 H 0.5076 0.9126 0.2693 0.020 Uiso 1 1 calc R . .
C14 C 0.6085(3) 0.9369(2) 0.1264(2) 0.0192(5) Uani 1 1 d . . .
H14 H 0.6531 0.9820 0.1369 0.023 Uiso 1 1 calc R . .
C15 C 0.6300(3) 0.9122(2) 0.0307(2) 0.0193(5) Uani 1 1 d . . .
C16 C 0.5606(3) 0.8434(2) 0.02003(19) 0.0183(5) Uani 1 1 d . . .
H16 H 0.5717 0.8247 -0.0426 0.022 Uiso 1 1 calc R . .
C17 C 0.4749(3) 0.80312(19) 0.10328(18) 0.0137(4) Uani 1 1 d . . .
C18 C 0.3973(3) 0.73113(19) 0.09960(18) 0.0140(4) Uani 1 1 d . . .
C19 C 0.4168(3) 0.6857(2) 0.0131(2) 0.0191(5) Uani 1 1 d . . .
H19 H 0.4810 0.7009 -0.0465 0.023 Uiso 1 1 calc R . .
C20 C 0.3394(3) 0.6174(2) 0.0165(2) 0.0225(6) Uani 1 1 d . . .
C21 C 0.2441(3) 0.5981(2) 0.1076(2) 0.0225(5) Uani 1 1 d . . .
H21 H 0.1898 0.5536 0.1125 0.027 Uiso 1 1 calc R . .
C22 C 0.2301(3) 0.6453(2) 0.1913(2) 0.0175(5) Uani 1 1 d . . .
H22 H 0.1658 0.6315 0.2515 0.021 Uiso 1 1 calc R . .
C23 C 0.7263(3) 0.9548(3) -0.0578(2) 0.0271(6) Uani 1 1 d . . .
H23A H 0.8187 0.9184 -0.0720 0.041 Uiso 1 1 calc R . .
H23B H 0.7235 1.0200 -0.0443 0.041 Uiso 1 1 calc R . .
H23C H 0.6985 0.9535 -0.1136 0.041 Uiso 1 1 calc R . .
C24 C 0.3593(4) 0.5671(3) -0.0761(3) 0.0339(8) Uani 1 1 d . . .
H24A H 0.4008 0.5008 -0.0719 0.051 Uiso 1 1 calc R . .
H24B H 0.4185 0.5966 -0.1323 0.051 Uiso 1 1 calc R . .
H24C H 0.2714 0.5719 -0.0830 0.051 Uiso 1 1 calc R . .
C25 C 0.5836(3) 0.63003(18) 0.26014(18) 0.0135(4) Uani 1 1 d . . .
H25 H 0.6247 0.6769 0.2189 0.016 Uiso 1 1 calc R . .
C26 C 0.6649(3) 0.54084(19) 0.2650(2) 0.0161(4) Uani 1 1 d . . .
H26 H 0.7589 0.5291 0.2282 0.019 Uiso 1 1 calc R . .
C27 C 0.6058(3) 0.46890(19) 0.3250(2) 0.0164(4) Uani 1 1 d . . .
C28 C 0.4657(3) 0.49241(19) 0.3825(2) 0.0173(5) Uani 1 1 d . . .
H28 H 0.4232 0.4471 0.4255 0.021 Uiso 1 1 calc R . .
C29 C 0.3902(3) 0.58328(18) 0.37554(18) 0.0136(4) Uani 1 1 d . . .
C30 C 0.2423(3) 0.61483(19) 0.43276(18) 0.0146(4) Uani 1 1 d . . .
C31 C 0.1671(3) 0.5633(2) 0.5113(2) 0.0188(5) Uani 1 1 d . . .
H31 H 0.2101 0.5049 0.5305 0.023 Uiso 1 1 calc R . .
C32 C 0.0273(3) 0.5992(2) 0.5615(2) 0.0204(5) Uani 1 1 d . . .
C33 C -0.0325(3) 0.6853(2) 0.5273(2) 0.0184(5) Uani 1 1 d . . .
H33 H -0.1264 0.7103 0.5569 0.022 Uiso 1 1 calc R . .
C34 C 0.0484(3) 0.73372(19) 0.44917(19) 0.0153(4) Uani 1 1 d . . .
H34 H 0.0068 0.7913 0.4276 0.018 Uiso 1 1 calc R . .
C35 C 0.6882(3) 0.3692(2) 0.3265(2) 0.0241(6) Uani 1 1 d . . .
H35A H 0.7846 0.3689 0.2925 0.036 Uiso 1 1 calc R . .
H35B H 0.6592 0.3265 0.2943 0.036 Uiso 1 1 calc R . .
H35C H 0.6733 0.3484 0.3936 0.036 Uiso 1 1 calc R . .
C36 C -0.0537(4) 0.5471(3) 0.6501(3) 0.0323(7) Uani 1 1 d . . .
H36A H -0.0141 0.4798 0.6446 0.048 Uiso 1 1 calc R . .
H36B H -0.1478 0.5572 0.6533 0.048 Uiso 1 1 calc R . .
H36C H -0.0511 0.5711 0.7089 0.048 Uiso 1 1 calc R . .
C37 C 0.5464(4) 0.1831(3) 0.2116(3) 0.0310(7) Uani 1 1 d . . .
C38 C 0.7731(3) 0.6980(2) 0.3781(2) 0.0254(6) Uani 1 1 d . . .
C39 C 0.9607(5) 0.1534(4) -0.0212(3) 0.0498(11) Uani 1 1 d . . .
H39A H 0.8986 0.1984 -0.0460 0.075 Uiso 1 1 calc R . .
H39B H 0.9455 0.0899 -0.0227 0.075 Uiso 1 1 calc R . .
H39C H 1.0544 0.1561 -0.0616 0.075 Uiso 1 1 calc R . .
N1 N 0.1793(2) 0.88676(15) 0.30572(15) 0.0112(3) Uani 1 1 d . . .
N2 N 0.3357(2) 0.83549(15) 0.40812(15) 0.0115(3) Uani 1 1 d . . .
N3 N 0.4538(2) 0.82843(15) 0.19665(15) 0.0122(4) Uani 1 1 d . . .
N4 N 0.3064(2) 0.71039(15) 0.18845(15) 0.0121(4) Uani 1 1 d . . .
N5 N 0.4479(2) 0.65146(15) 0.31264(15) 0.0116(3) Uani 1 1 d . . .
N6 N 0.1852(2) 0.70107(15) 0.40287(15) 0.0119(3) Uani 1 1 d . . .
N7 N 0.6643(4) 0.1749(3) 0.1786(3) 0.0456(9) Uani 1 1 d . . .
N8 N 0.7076(3) 0.6667(2) 0.4549(2) 0.0291(6) Uani 1 1 d . . .
Fe1 Fe 0.31654(4) 0.76921(2) 0.30286(2) 0.00944(7) Uani 1 1 d . . .
O1 O 0.9376(5) 0.1760(6) 0.0740(3) 0.104(2) Uani 1 1 d . . .
H1A H 0.8630 0.1643 0.1103 0.155 Uiso 1 1 calc R . .
Se2 Se 0.86492(4) 0.74073(3) 0.25963(3) 0.03005(9) Uani 1 1 d . . .
Se1 Se 0.36281(5) 0.19257(5) 0.26227(3) 0.05664(16) 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
C100 O100 1.372(15) . ?
C1 N2 1.352(3) . ?
C1 C2 1.386(3) . ?
C2 C3 1.397(4) . ?
C3 C4 1.392(4) . ?
C3 C11 1.498(3) . ?
C4 C5 1.395(3) . ?
C5 N2 1.353(3) . ?
C5 C6 1.473(3) . ?
C6 N1 1.365(3) . ?
C6 C7 1.384(4) . ?
C7 C8 1.393(4) . ?
C8 C9 1.396(4) . ?
C8 C12 1.499(4) . ?
C9 C10 1.383(4) . ?
C10 N1 1.346(3) . ?
C13 N3 1.341(3) . ?
C13 C14 1.384(4) . ?
C14 C15 1.391(4) . ?
C15 C16 1.399(4) . ?
C15 C23 1.499(4) . ?
C16 C17 1.389(4) . ?
C17 N3 1.361(3) . ?
C17 C18 1.467(4) . ?
C18 N4 1.356(3) . ?
C18 C19 1.393(4) . ?
C19 C20 1.394(4) . ?
C20 C21 1.392(4) . ?
C20 C24 1.506(4) . ?
C21 C22 1.387(4) . ?
C22 N4 1.350(3) . ?
C25 N5 1.341(3) . ?
C25 C26 1.385(4) . ?
C26 C27 1.391(4) . ?
C27 C28 1.397(4) . ?
C27 C35 1.502(4) . ?
C28 C29 1.385(4) . ?
C29 N5 1.363(3) . ?
C29 C30 1.472(4) . ?
C30 N6 1.357(3) . ?
C30 C31 1.389(4) . ?
C31 C32 1.393(4) . ?
C32 C33 1.393(4) . ?
C32 C36 1.501(4) . ?
C33 C34 1.385(4) . ?
C34 N6 1.351(3) . ?
C37 N7 1.148(5) . ?
C37 Se1 1.792(4) . ?
C38 N8 1.189(5) . ?
C38 Se2 1.773(4) . ?
C39 O1 1.369(6) . ?
N1 Fe1 1.959(2) . ?
N2 Fe1 1.960(2) . ?
N3 Fe1 1.974(2) . ?
N4 Fe1 1.974(2) . ?
N5 Fe1 1.965(2) . ?
N6 Fe1 1.968(2) . ?

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 C1 C2 122.6(2) . . ?
C1 C2 C3 120.0(2) . . ?
C4 C3 C2 117.4(2) . . ?
C4 C3 C11 121.5(2) . . ?
C2 C3 C11 121.1(2) . . ?
C3 C4 C5 119.9(2) . . ?
N2 C5 C4 122.3(2) . . ?
N2 C5 C6 113.5(2) . . ?
C4 C5 C6 124.3(2) . . ?
N1 C6 C7 121.9(2) . . ?
N1 C6 C5 113.5(2) . . ?
C7 C6 C5 124.5(2) . . ?
C6 C7 C8 120.5(2) . . ?
C7 C8 C9 117.1(2) . . ?
C7 C8 C12 121.1(2) . . ?
C9 C8 C12 121.8(2) . . ?
C10 C9 C8 119.8(2) . . ?
N1 C10 C9 123.1(2) . . ?
N3 C13 C14 123.4(2) . . ?
C13 C14 C15 120.0(3) . . ?
C14 C15 C16 117.1(2) . . ?
C14 C15 C23 121.8(3) . . ?
C16 C15 C23 121.1(3) . . ?
C17 C16 C15 119.8(2) . . ?
N3 C17 C16 122.6(2) . . ?
N3 C17 C18 113.6(2) . . ?
C16 C17 C18 123.8(2) . . ?
N4 C18 C19 122.4(2) . . ?
N4 C18 C17 114.3(2) . . ?
C19 C18 C17 123.4(2) . . ?
C18 C19 C20 119.6(3) . . ?
C21 C20 C19 117.6(2) . . ?
C21 C20 C24 121.9(3) . . ?
C19 C20 C24 120.4(3) . . ?
C22 C21 C20 120.1(3) . . ?
N4 C22 C21 122.4(3) . . ?
N5 C25 C26 122.6(2) . . ?
C25 C26 C27 120.0(2) . . ?
C26 C27 C28 117.3(2) . . ?
C26 C27 C35 121.6(3) . . ?
C28 C27 C35 121.0(3) . . ?
C29 C28 C27 119.9(2) . . ?
N5 C29 C28 122.0(2) . . ?
N5 C29 C30 114.0(2) . . ?
C28 C29 C30 124.0(2) . . ?
N6 C30 C31 122.4(2) . . ?
N6 C30 C29 113.6(2) . . ?
C31 C30 C29 124.0(2) . . ?
C30 C31 C32 120.0(3) . . ?
C33 C32 C31 117.4(2) . . ?
C33 C32 C36 121.9(3) . . ?
C31 C32 C36 120.7(3) . . ?
C34 C33 C32 119.8(3) . . ?
N6 C34 C33 123.0(3) . . ?
N7 C37 Se1 178.4(4) . . ?
N8 C38 Se2 176.0(3) . . ?
C10 N1 C6 117.5(2) . . ?
C10 N1 Fe1 127.14(17) . . ?
C6 N1 Fe1 115.22(16) . . ?
C1 N2 C5 117.9(2) . . ?
C1 N2 Fe1 126.22(17) . . ?
C5 N2 Fe1 115.85(16) . . ?
C13 N3 C17 117.1(2) . . ?
C13 N3 Fe1 127.45(17) . . ?
C17 N3 Fe1 115.26(17) . . ?
C22 N4 C18 118.0(2) . . ?
C22 N4 Fe1 126.65(18) . . ?
C18 N4 Fe1 115.00(16) . . ?
C25 N5 C29 118.0(2) . . ?
C25 N5 Fe1 126.98(18) . . ?
C29 N5 Fe1 114.87(17) . . ?
C34 N6 C30 117.4(2) . . ?
C34 N6 Fe1 127.22(18) . . ?
C30 N6 Fe1 115.23(17) . . ?
N1 Fe1 N2 81.51(9) . . ?
N1 Fe1 N5 175.01(9) . . ?
N2 Fe1 N5 94.78(9) . . ?
N1 Fe1 N6 94.83(9) . . ?
N2 Fe1 N6 89.85(9) . . ?
N5 Fe1 N6 81.77(9) . . ?
N1 Fe1 N3 88.33(9) . . ?
N2 Fe1 N3 93.62(9) . . ?
N5 Fe1 N3 95.27(9) . . ?
N6 Fe1 N3 175.62(9) . . ?
N1 Fe1 N4 97.13(9) . . ?
N2 Fe1 N4 174.89(9) . . ?
N5 Fe1 N4 86.85(9) . . ?
N6 Fe1 N4 95.18(9) . . ?
N3 Fe1 N4 81.39(9) . . ?

_diffrn_measured_fraction_theta_max 0.841
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         1.624
_refine_diff_density_min         -1.428
_refine_diff_density_rms         0.135
_database_code_depnum_ccdc_archive 'CCDC 1010286'
#######################################################################
#
#                 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.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_2
#1772exp_0m 

_database_code_CSD               'CCDC 1010287'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C36 H36 Fe N6, 2(C N Se), 3(O)'
_chemical_formula_sum            'C38 H36 Fe N8 O3 Se2'
_chemical_melting_point          ?

_exptl_crystal_description       plate
_exptl_crystal_colour            red

_diffrn_ambient_temperature      100(1)
_chemical_formula_weight         866.52

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0031 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 0.0109 0.0061 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3460 0.8476 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0922 2.2336 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_int_tables_number      14
_chemical_absolute_configuration .

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                   12.203(1)
_cell_length_b                   19.513(2)
_cell_length_c                   15.887(1)
_cell_angle_alpha                90.000
_cell_angle_beta                 90.858(2)
_cell_angle_gamma                90.000
_cell_volume                     3782.5(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(1)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1752
_exptl_absorpt_coefficient_mu    2.371
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.509
_exptl_absorpt_correction_T_max  0.924
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'kappa X8 APEX II Bruker ICMMO'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            58258
_diffrn_reflns_av_R_equivalents  0.0466
_diffrn_reflns_av_sigmaI/netI    0.0494
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.65
_diffrn_reflns_theta_max         30.54
_reflns_number_total             11051
_reflns_number_gt                7492
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0608P)²+3.4462P] 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_number_reflns         11051
_refine_ls_number_parameters     502
_refine_ls_number_restraints     58
_refine_ls_R_factor_all          0.0845
_refine_ls_R_factor_gt           0.0464
_refine_ls_wR_factor_ref         0.1290
_refine_ls_wR_factor_gt          0.1128
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.005

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
C1 C 0.1743(2) -0.13639(12) 0.27154(16) 0.0196(5) Uani 1 1 d . . .
H1 H 0.2394 -0.1428 0.3017 0.024 Uiso 1 1 calc R . .
C2 C 0.1018(2) -0.19065(13) 0.26376(18) 0.0251(6) Uani 1 1 d . . .
H2 H 0.1192 -0.2328 0.2878 0.030 Uiso 1 1 calc R . .
C3 C 0.0035(2) -0.18243(14) 0.22046(18) 0.0265(6) Uani 1 1 d . . .
C4 C -0.0165(2) -0.11913(14) 0.18413(18) 0.0257(6) Uani 1 1 d . . .
H4 H -0.0815 -0.1117 0.1542 0.031 Uiso 1 1 calc R . .
C5 C 0.0597(2) -0.06668(13) 0.19205(16) 0.0193(5) Uani 1 1 d . . .
C6 C 0.0490(2) 0.00038(13) 0.15108(16) 0.0194(5) Uani 1 1 d . . .
C7 C -0.0405(2) 0.02065(14) 0.10296(18) 0.0265(6) Uani 1 1 d . . .
H7 H -0.1002 -0.0086 0.0966 0.032 Uiso 1 1 calc R . .
C8 C -0.0422(2) 0.08451(15) 0.06386(18) 0.0272(6) Uani 1 1 d . . .
C9 C 0.0505(2) 0.12501(14) 0.07393(17) 0.0244(6) Uani 1 1 d . . .
H9 H 0.0544 0.1673 0.0471 0.029 Uiso 1 1 calc R . .
C10 C 0.1373(2) 0.10264(13) 0.12383(15) 0.0193(5) Uani 1 1 d . . .
H10 H 0.1984 0.1308 0.1299 0.023 Uiso 1 1 calc R . .
C11 C -0.0790(3) -0.23941(16) 0.2137(2) 0.0399(8) Uani 1 1 d . . .
H11A H -0.0443 -0.2822 0.2276 0.060 Uiso 1 1 calc R . .
H11B H -0.1079 -0.2414 0.1572 0.060 Uiso 1 1 calc R . .
H11C H -0.1376 -0.2310 0.2520 0.060 Uiso 1 1 calc R . .
C12 C -0.1414(3) 0.10767(18) 0.0149(2) 0.0391(8) Uani 1 1 d . . .
H12A H -0.1961 0.1236 0.0530 0.059 Uiso 1 1 calc R . .
H12B H -0.1702 0.0700 -0.0175 0.059 Uiso 1 1 calc R . .
H12C H -0.1214 0.1442 -0.0223 0.059 Uiso 1 1 calc R . .
C13 C 0.3656(2) -0.07527(12) 0.12976(14) 0.0165(5) Uani 1 1 d . . .
H13 H 0.3078 -0.1063 0.1309 0.020 Uiso 1 1 calc R . .
C14 C 0.4584(2) -0.09311(13) 0.08653(15) 0.0196(5) Uani 1 1 d . . .
H14 H 0.4621 -0.1350 0.0588 0.023 Uiso 1 1 calc R . .
C15 C 0.5472(2) -0.04776(14) 0.08468(16) 0.0212(5) Uani 1 1 d . . .
C16 C 0.5342(2) 0.01535(13) 0.12357(16) 0.0206(5) Uani 1 1 d . . .
H16 H 0.5903 0.0475 0.1218 0.025 Uiso 1 1 calc R . .
C17 C 0.43824(19) 0.03075(12) 0.16489(15) 0.0160(5) Uani 1 1 d . . .
C18 C 0.4177(2) 0.09548(12) 0.20955(15) 0.0184(5) Uani 1 1 d . . .
C19 C 0.4860(2) 0.15206(13) 0.20609(18) 0.0260(6) Uani 1 1 d . . .
H19 H 0.5489 0.1506 0.1738 0.031 Uiso 1 1 calc R . .
C20 C 0.4605(3) 0.21116(14) 0.25096(19) 0.0305(7) Uani 1 1 d . . .
C21 C 0.3665(2) 0.21023(13) 0.29806(18) 0.0266(6) Uani 1 1 d . . .
H21 H 0.3473 0.2485 0.3295 0.032 Uiso 1 1 calc R . .
C23 C 0.6537(2) -0.06718(16) 0.04462(19) 0.0304(6) Uani 1 1 d . . .
H23A H 0.7068 -0.0781 0.0877 0.046 Uiso 1 1 calc R . .
H23B H 0.6797 -0.0295 0.0117 0.046 Uiso 1 1 calc R . .
H23C H 0.6424 -0.1063 0.0089 0.046 Uiso 1 1 calc R . .
C24 C 0.5336(3) 0.27268(17) 0.2495(3) 0.0517(10) Uani 1 1 d . . .
H24A H 0.5670 0.2762 0.1953 0.078 Uiso 1 1 calc R . .
H24B H 0.5895 0.2682 0.2922 0.078 Uiso 1 1 calc R . .
H24C H 0.4911 0.3131 0.2599 0.078 Uiso 1 1 calc R . .
C25 C 0.0488(2) 0.07373(13) 0.33637(17) 0.0213(5) Uani 1 1 d . . .
H25 H 0.0181 0.0809 0.2831 0.026 Uiso 1 1 calc R . .
C26 C -0.0055(2) 0.09986(14) 0.40558(17) 0.0248(6) Uani 1 1 d . . .
H26 H -0.0708 0.1238 0.3982 0.030 Uiso 1 1 calc R . .
C27 C 0.0381(2) 0.09007(14) 0.48543(18) 0.0249(6) Uani 1 1 d . . .
C28 C 0.1331(2) 0.05109(13) 0.49275(16) 0.0226(5) Uani 1 1 d . . .
H28 H 0.1632 0.0419 0.5457 0.027 Uiso 1 1 calc R . .
C29 C 0.1829(2) 0.02598(12) 0.42140(16) 0.0180(5) Uani 1 1 d . . .
C30 C 0.2843(2) -0.01442(12) 0.42350(16) 0.0181(5) Uani 1 1 d . . .
C31 C 0.3318(2) -0.03961(14) 0.49724(17) 0.0241(5) Uani 1 1 d . . .
H31 H 0.2985 -0.0315 0.5486 0.029 Uiso 1 1 calc R . .
C32 C 0.4285(2) -0.07673(14) 0.49477(17) 0.0254(6) Uani 1 1 d . . .
C33 C 0.4752(2) -0.08607(14) 0.41621(17) 0.0243(5) Uani 1 1 d . . .
H33 H 0.5412 -0.1096 0.4118 0.029 Uiso 1 1 calc R . .
C34 C 0.4241(2) -0.06062(13) 0.34494(17) 0.0208(5) Uani 1 1 d . . .
H34 H 0.4570 -0.0674 0.2932 0.025 Uiso 1 1 calc R . .
C35 C -0.0128(3) 0.12072(17) 0.56204(19) 0.0336(7) Uani 1 1 d . . .
H35A H 0.0231 0.1632 0.5756 0.050 Uiso 1 1 calc R . .
H35B H -0.0049 0.0896 0.6085 0.050 Uiso 1 1 calc R . .
H35C H -0.0892 0.1291 0.5510 0.050 Uiso 1 1 calc R . .
C36 C 0.4793(3) -0.10595(17) 0.57333(19) 0.0351(7) Uani 1 1 d . . .
H36A H 0.4541 -0.1521 0.5810 0.053 Uiso 1 1 calc R . .
H36B H 0.4587 -0.0786 0.6208 0.053 Uiso 1 1 calc R . .
H36C H 0.5576 -0.1058 0.5686 0.053 Uiso 1 1 calc R . .
C37 C 0.3986(3) 0.25180(15) 0.0311(2) 0.0342(7) Uani 1 1 d U . .
C38 C 0.7718(8) 0.0567(4) 0.2726(5) 0.038(2) Uani 0.50 1 d PDU A 1
C220 C 0.3011(2) 0.15267(12) 0.29866(17) 0.0221(5) Uani 1 1 d . . .
H220 H 0.2379 0.1533 0.3306 0.027 Uiso 1 1 calc R . .
N1 N 0.15412(16) -0.07490(10) 0.23709(13) 0.0166(4) Uani 1 1 d . . .
N2 N 0.13697(16) 0.04204(10) 0.16381(13) 0.0166(4) Uani 1 1 d . . .
N3 N 0.35449(16) -0.01522(10) 0.17035(12) 0.0146(4) Uani 1 1 d . . .
N4 N 0.32479(16) 0.09564(10) 0.25503(13) 0.0165(4) Uani 1 1 d . . .
N5 N 0.14332(16) 0.03864(10) 0.34245(13) 0.0171(4) Uani 1 1 d . . .
N6 N 0.32798(16) -0.02616(10) 0.34704(13) 0.0168(4) Uani 1 1 d . . .
N7 N 0.4899(3) 0.23724(15) 0.0266(2) 0.0484(8) Uani 1 1 d U . .
N8 N 0.7730(17) 0.0021(8) 0.2824(15) 0.029(5) Uani 0.50 1 d PDU A 1
O1 O 0.7105(3) 0.25668(19) 0.0748(2) 0.0843(11) Uani 1 1 d . . .
O2 O 0.7655(6) 0.2463(3) -0.0891(4) 0.175(3) Uani 1 1 d . . .
O3 O 0.6888(6) 0.8659(3) 0.2695(4) 0.159(2) Uani 1 1 d . . .
Fe Fe 0.24067(3) 0.009632(17) 0.25064(2) 0.01342(9) Uani 1 1 d . . .
Se1 Se 0.25732(3) 0.275935(19) 0.03932(2) 0.04348(11) Uani 1 1 d U . .
Se2 Se 0.77650(9) 0.14708(5) 0.25033(6) 0.03386(18) Uani 0.50 1 d PDU A 1
Se2B Se 0.7580(2) -0.00311(12) 0.2734(2) 0.0339(4) Uani 0.50 1 d PDU B 2
C38B C 0.7697(7) 0.0856(5) 0.2455(7) 0.050(2) Uani 0.50 1 d PDU B 2
N8B N 0.7751(14) 0.1398(7) 0.2241(12) 0.148(9) Uani 0.50 1 d PDU B 2


_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 1.340(3) . ?
C1 C2 1.384(4) . ?
C2 C3 1.383(4) . ?
C3 C4 1.384(4) . ?
C3 C11 1.503(4) . ?
C4 C5 1.387(4) . ?
C5 N1 1.357(3) . ?
C5 C6 1.466(3) . ?
C6 N2 1.359(3) . ?
C6 C7 1.382(4) . ?
C7 C8 1.392(4) . ?
C8 C9 1.387(4) . ?
C8 C12 1.499(4) . ?
C9 C10 1.383(3) . ?
C10 N2 1.342(3) . ?
C13 N3 1.345(3) . ?
C13 C14 1.378(4) . ?
C14 C15 1.399(4) . ?
C15 C16 1.388(4) . ?
C15 C23 1.504(4) . ?
C16 C17 1.384(4) . ?
C17 N3 1.364(3) . ?
C17 C18 1.472(3) . ?
C18 N4 1.353(3) . ?
C18 C19 1.385(3) . ?
C19 C20 1.393(4) . ?
C20 C21 1.379(5) . ?
C20 C24 1.496(4) . ?
C21 C220 1.378(4) . ?
C25 N5 1.344(3) . ?
C25 C26 1.389(4) . ?
C26 C27 1.382(4) . ?
C27 C28 1.389(4) . ?
C27 C35 1.499(4) . ?
C28 C29 1.384(4) . ?
C29 N5 1.360(3) . ?
C29 C30 1.467(3) . ?
C30 N6 1.353(3) . ?
C30 C31 1.389(3) . ?
C31 C32 1.386(4) . ?
C32 C33 1.392(4) . ?
C32 C36 1.498(4) . ?
C33 C34 1.377(3) . ?
C34 N6 1.352(3) . ?
C37 N7 1.153(4) . ?
C37 Se1 1.794(4) . ?
C38 N8 1.076(18) . ?
C38 Se2 1.800(8) . ?
C220 N4 1.345(3) . ?
N1 Fe 1.969(2) . ?
N2 Fe 1.963(2) . ?
N3 Fe 1.961(2) . ?
N4 Fe 1.968(2) . ?
N5 Fe 1.978(2) . ?
N6 Fe 1.980(2) . ?
Se2B C38B 1.794(10) . ?
C38B N8B 1.112(16) . ?

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 122.3(2) . . ?
C3 C2 C1 120.3(2) . . ?
C2 C3 C4 117.2(2) . . ?
C2 C3 C11 121.7(3) . . ?
C4 C3 C11 121.1(3) . . ?
C3 C4 C5 120.4(3) . . ?
N1 C5 C4 121.6(2) . . ?
N1 C5 C6 114.1(2) . . ?
C4 C5 C6 124.3(2) . . ?
N2 C6 C7 121.8(2) . . ?
N2 C6 C5 113.8(2) . . ?
C7 C6 C5 124.4(2) . . ?
C6 C7 C8 120.6(2) . . ?
C9 C8 C7 116.9(2) . . ?
C9 C8 C12 122.6(3) . . ?
C7 C8 C12 120.5(3) . . ?
C10 C9 C8 120.1(2) . . ?
N2 C10 C9 122.8(2) . . ?
N3 C13 C14 123.3(2) . . ?
C13 C14 C15 119.5(2) . . ?
C16 C15 C14 117.3(2) . . ?
C16 C15 C23 121.1(2) . . ?
C14 C15 C23 121.6(2) . . ?
C17 C16 C15 120.5(2) . . ?
N3 C17 C16 121.8(2) . . ?
N3 C17 C18 113.6(2) . . ?
C16 C17 C18 124.5(2) . . ?
N4 C18 C19 121.9(2) . . ?
N4 C18 C17 114.2(2) . . ?
C19 C18 C17 123.9(2) . . ?
C18 C19 C20 120.0(3) . . ?
C21 C20 C19 117.4(3) . . ?
C21 C20 C24 121.3(3) . . ?
C19 C20 C24 121.2(3) . . ?
C220 C21 C20 120.1(3) . . ?
N5 C25 C26 123.3(2) . . ?
C27 C26 C25 119.6(2) . . ?
C26 C27 C28 117.5(2) . . ?
C26 C27 C35 122.1(3) . . ?
C28 C27 C35 120.4(3) . . ?
C29 C28 C27 120.1(2) . . ?
N5 C29 C28 122.5(2) . . ?
N5 C29 C30 114.0(2) . . ?
C28 C29 C30 123.5(2) . . ?
N6 C30 C31 122.2(2) . . ?
N6 C30 C29 114.5(2) . . ?
C31 C30 C29 123.4(2) . . ?
C32 C31 C30 120.4(3) . . ?
C31 C32 C33 117.0(2) . . ?
C31 C32 C36 121.1(3) . . ?
C33 C32 C36 121.8(3) . . ?
C34 C33 C32 120.2(2) . . ?
N6 C34 C33 122.8(2) . . ?
N7 C37 Se1 178.9(3) . . ?
N8 C38 Se2 176.0(15) . . ?
N4 C220 C21 122.8(3) . . ?
C1 N1 C5 118.1(2) . . ?
C1 N1 Fe 127.62(17) . . ?
C5 N1 Fe 114.12(16) . . ?
C10 N2 C6 117.7(2) . . ?
C10 N2 Fe 127.60(17) . . ?
C6 N2 Fe 114.28(16) . . ?
C13 N3 C17 117.5(2) . . ?
C13 N3 Fe 127.21(17) . . ?
C17 N3 Fe 114.68(16) . . ?
C220 N4 C18 117.7(2) . . ?
C220 N4 Fe 127.45(19) . . ?
C18 N4 Fe 114.82(16) . . ?
C25 N5 C29 116.8(2) . . ?
C25 N5 Fe 128.12(17) . . ?
C29 N5 Fe 114.81(16) . . ?
C34 N6 C30 117.3(2) . . ?
C34 N6 Fe 127.81(17) . . ?
C30 N6 Fe 114.84(16) . . ?
N3 Fe N2 94.47(9) . . ?
N3 Fe N4 81.94(9) . . ?
N2 Fe N4 94.63(8) . . ?
N3 Fe N1 96.07(8) . . ?
N2 Fe N1 81.60(9) . . ?
N4 Fe N1 175.61(8) . . ?
N3 Fe N5 171.81(8) . . ?
N2 Fe N5 92.18(9) . . ?
N4 Fe N5 92.78(9) . . ?
N1 Fe N5 89.61(9) . . ?
N3 Fe N6 92.16(9) . . ?
N2 Fe N6 172.41(9) . . ?
N4 Fe N6 89.94(8) . . ?
N1 Fe N6 94.05(9) . . ?
N5 Fe N6 81.53(9) . . ?
N8B C38B Se2B 176.4(13) . . ?

_diffrn_measured_fraction_theta_max 0.954
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         0.919
_refine_diff_density_min         -0.869
_refine_diff_density_rms         0.092

_database_code_depnum_ccdc_archive 'CCDC 1010287'
