# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

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

data_1_90K
_database_code_depnum_ccdc_archive 'CCDC 1496226'
_audit_update_record             
;
2016-10-13 deposited with the CCDC.
2016-10-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H32 Fe N14 S2'
_chemical_formula_weight         924.84

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'
S S 0.1246 0.1234 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.2020(6)
_cell_length_b                   22.8575(13)
_cell_length_c                   9.0184(5)
_cell_angle_alpha                90
_cell_angle_beta                 93.4690(10)
_cell_angle_gamma                90
_cell_volume                     2099.2(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    9912
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      27.49

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_F_000             952
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    0.515
_shelx_estimated_absorpt_T_min   0.895
_shelx_estimated_absorpt_T_max   0.931
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27756
_diffrn_reflns_av_unetI/netI     0.0346
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.189
_diffrn_reflns_theta_max         27.489
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4707
_reflns_number_gt                3866
_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       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0324P)²+1.9684P] 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         4707
_refine_ls_number_parameters     295
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0388
_refine_ls_wR_factor_ref         0.0881
_refine_ls_wR_factor_gt          0.0824
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.013
_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_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 0.5000 0.5000 0.5000 0.01316(10) Uani 1 2 d S . P . .
S1 S 0.23780(6) 0.58367(3) 0.86993(6) 0.03369(15) Uani 1 1 d . . . . .
N1 N 0.41358(16) 0.54610(7) 0.66588(17) 0.0232(4) Uani 1 1 d . . . . .
N2 N 0.31069(16) 0.45771(6) 0.45308(16) 0.0187(3) Uani 1 1 d . . . . .
N3 N 0.39674(14) 0.55749(6) 0.34399(16) 0.0171(3) Uani 1 1 d . . . . .
N4 N 0.41710(14) 0.61300(6) 0.29095(16) 0.0169(3) Uani 1 1 d . . . . .
N5 N 0.20786(14) 0.59057(6) 0.25292(16) 0.0152(3) Uani 1 1 d . . . . .
N6 N 0.07106(14) 0.58995(7) 0.22137(17) 0.0186(3) Uani 1 1 d . . . . .
N7 N 0.18138(16) 0.72222(7) 0.20261(18) 0.0220(3) Uani 1 1 d . . . . .
C1 C 0.33997(19) 0.56184(8) 0.7496(2) 0.0212(4) Uani 1 1 d . . . . .
C2 C 0.2770(2) 0.40518(8) 0.5027(2) 0.0250(4) Uani 1 1 d . . . . .
H2 H 0.3399 0.3835 0.5619 0.030 Uiso 1 1 calc R U . . .
C3 C 0.1542(2) 0.38102(9) 0.4715(2) 0.0318(5) Uani 1 1 d . . . . .
H3 H 0.1330 0.3437 0.5096 0.038 Uiso 1 1 calc R U . . .
C4 C 0.0633(2) 0.41189(9) 0.3844(3) 0.0333(5) Uani 1 1 d . . . . .
H4 H -0.0216 0.3960 0.3615 0.040 Uiso 1 1 calc R U . . .
C5 C 0.0963(2) 0.46621(9) 0.3303(2) 0.0266(4) Uani 1 1 d . . . . .
H5 H 0.0352 0.4880 0.2688 0.032 Uiso 1 1 calc R U . . .
C6 C 0.22009(18) 0.48800(8) 0.3678(2) 0.0176(4) Uani 1 1 d . . . . .
C7 C 0.27140(17) 0.54458(8) 0.32115(19) 0.0156(4) Uani 1 1 d . . . . .
C8 C 0.30342(17) 0.63232(8) 0.23528(18) 0.0150(4) Uani 1 1 d . . . . .
C9 C 0.28924(18) 0.69192(8) 0.17343(19) 0.0166(4) Uani 1 1 d . . . . .
C10 C 0.39021(18) 0.71443(8) 0.0951(2) 0.0208(4) Uani 1 1 d . . . . .
H10 H 0.4648 0.6913 0.0767 0.025 Uiso 1 1 calc R U . . .
C11 C 0.38017(19) 0.77145(8) 0.0442(2) 0.0226(4) Uani 1 1 d . . . . .
H11 H 0.4473 0.7880 -0.0112 0.027 Uiso 1 1 calc R U . . .
C12 C 0.2720(2) 0.80365(8) 0.0749(2) 0.0240(4) Uani 1 1 d . . . . .
H12 H 0.2633 0.8432 0.0431 0.029 Uiso 1 1 calc R U . . .
C13 C 0.1756(2) 0.77736(9) 0.1532(2) 0.0261(4) Uani 1 1 d . . . . .
H13 H 0.1005 0.7999 0.1732 0.031 Uiso 1 1 calc R U . . .
C14 C 0.02911(18) 0.61831(8) 0.1070(2) 0.0190(4) Uani 1 1 d . . . . .
H14 H 0.0892 0.6397 0.0515 0.023 Uiso 1 1 calc R U . . .
C15 C -0.11062(18) 0.61840(8) 0.0599(2) 0.0203(4) Uani 1 1 d . . . . .
C16 C -0.19284(19) 0.57648(9) 0.1132(2) 0.0265(4) Uani 1 1 d . . . . .
H16 H -0.1590 0.5495 0.1859 0.032 Uiso 1 1 calc R U . . .
C17 C -0.3249(2) 0.57288(10) 0.0626(2) 0.0303(5) Uani 1 1 d . . . . .
H17 H -0.3799 0.5437 0.1007 0.036 Uiso 1 1 calc R U . . .
C18 C -0.3743(2) 0.61144(9) -0.0415(2) 0.0276(5) Uani 1 1 d . . . . .
H18 H -0.4634 0.6080 -0.0776 0.033 Uiso 1 1 calc R U . . .
C19 C -0.29583(19) 0.65634(9) -0.0968(2) 0.0228(4) Uani 1 1 d . . . . .
C20 C -0.3488(2) 0.69794(10) -0.1998(2) 0.0291(5) Uani 1 1 d . . . . .
H20 H -0.4386 0.6953 -0.2336 0.035 Uiso 1 1 calc R U . . .
C21 C -0.2734(2) 0.74175(10) -0.2514(2) 0.0305(5) Uani 1 1 d . . . . .
H21 H -0.3107 0.7694 -0.3204 0.037 Uiso 1 1 calc R U . . .
C22 C -0.1404(2) 0.74585(9) -0.2023(2) 0.0267(4) Uani 1 1 d . . . . .
H22 H -0.0878 0.7763 -0.2389 0.032 Uiso 1 1 calc R U . . .
C23 C -0.08583(19) 0.70660(8) -0.1027(2) 0.0215(4) Uani 1 1 d . . . . .
H23 H 0.0043 0.7103 -0.0707 0.026 Uiso 1 1 calc R U . . .
C24 C -0.16112(18) 0.66036(8) -0.04585(19) 0.0194(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 N1 2.0700(16) 3_666 ?
Fe1 N1 2.0701(16) . ?
Fe1 N3 2.1533(15) . ?
Fe1 N3 2.1534(15) 3_666 ?
Fe1 N2 2.1781(16) 3_666 ?
Fe1 N2 2.1782(16) . ?
S1 C1 1.628(2) . ?
N1 C1 1.154(2) . ?
N2 C2 1.334(2) . ?
N2 C6 1.356(2) . ?
N3 C7 1.316(2) . ?
N3 N4 1.376(2) . ?
N4 C8 1.312(2) . ?
N5 C7 1.362(2) . ?
N5 C8 1.380(2) . ?
N5 N6 1.407(2) . ?
N6 C14 1.270(2) . ?
N7 C13 1.337(2) . ?
N7 C9 1.340(2) . ?
C2 C3 1.382(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.373(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.383(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.381(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.466(2) . ?
C8 C9 1.476(2) . ?
C9 C10 1.383(3) . ?
C10 C11 1.384(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.369(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.382(3) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.463(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.379(3) . ?
C15 C24 1.427(3) . ?
C16 C17 1.398(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.362(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.411(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.413(3) . ?
C19 C24 1.425(3) . ?
C20 C21 1.362(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.405(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.364(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.420(3) . ?
C23 H23 0.9500 . ?

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 Fe1 N1 180.0 3_666 . ?
N1 Fe1 N3 92.95(6) 3_666 . ?
N1 Fe1 N3 87.05(6) . . ?
N1 Fe1 N3 87.05(6) 3_666 3_666 ?
N1 Fe1 N3 92.95(6) . 3_666 ?
N3 Fe1 N3 180.0 . 3_666 ?
N1 Fe1 N2 87.41(6) 3_666 3_666 ?
N1 Fe1 N2 92.59(6) . 3_666 ?
N3 Fe1 N2 104.43(6) . 3_666 ?
N3 Fe1 N2 75.58(6) 3_666 3_666 ?
N1 Fe1 N2 92.59(6) 3_666 . ?
N1 Fe1 N2 87.41(6) . . ?
N3 Fe1 N2 75.58(6) . . ?
N3 Fe1 N2 104.42(6) 3_666 . ?
N2 Fe1 N2 180.0 3_666 . ?
C1 N1 Fe1 162.53(16) . . ?
C2 N2 C6 117.96(17) . . ?
C2 N2 Fe1 125.32(13) . . ?
C6 N2 Fe1 116.71(12) . . ?
C7 N3 N4 108.54(14) . . ?
C7 N3 Fe1 113.43(12) . . ?
N4 N3 Fe1 135.36(11) . . ?
C8 N4 N3 107.14(14) . . ?
C7 N5 C8 105.39(14) . . ?
C7 N5 N6 121.50(14) . . ?
C8 N5 N6 133.03(14) . . ?
C14 N6 N5 116.12(15) . . ?
C13 N7 C9 116.23(17) . . ?
N1 C1 S1 179.08(19) . . ?
N2 C2 C3 122.72(19) . . ?
N2 C2 H2 118.6 . . ?
C3 C2 H2 118.6 . . ?
C4 C3 C2 118.89(19) . . ?
C4 C3 H3 120.6 . . ?
C2 C3 H3 120.6 . . ?
C3 C4 C5 119.6(2) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C6 C5 C4 118.39(19) . . ?
C6 C5 H5 120.8 . . ?
C4 C5 H5 120.8 . . ?
N2 C6 C5 122.47(17) . . ?
N2 C6 C7 111.72(15) . . ?
C5 C6 C7 125.80(17) . . ?
N3 C7 N5 109.20(15) . . ?
N3 C7 C6 120.87(16) . . ?
N5 C7 C6 129.93(16) . . ?
N4 C8 N5 109.72(15) . . ?
N4 C8 C9 121.29(16) . . ?
N5 C8 C9 128.90(16) . . ?
N7 C9 C10 123.65(17) . . ?
N7 C9 C8 117.77(16) . . ?
C10 C9 C8 118.51(16) . . ?
C9 C10 C11 118.51(18) . . ?
C9 C10 H10 120.7 . . ?
C11 C10 H10 120.7 . . ?
C12 C11 C10 118.92(18) . . ?
C12 C11 H11 120.5 . . ?
C10 C11 H11 120.5 . . ?
C11 C12 C13 118.49(18) . . ?
C11 C12 H12 120.8 . . ?
C13 C12 H12 120.8 . . ?
N7 C13 C12 124.18(19) . . ?
N7 C13 H13 117.9 . . ?
C12 C13 H13 117.9 . . ?
N6 C14 C15 120.74(17) . . ?
N6 C14 H14 119.6 . . ?
C15 C14 H14 119.6 . . ?
C16 C15 C24 119.82(17) . . ?
C16 C15 C14 120.04(17) . . ?
C24 C15 C14 120.09(17) . . ?
C15 C16 C17 121.44(19) . . ?
C15 C16 H16 119.3 . . ?
C17 C16 H16 119.3 . . ?
C18 C17 C16 119.74(19) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C17 C18 C19 121.33(19) . . ?
C17 C18 H18 119.3 . . ?
C19 C18 H18 119.3 . . ?
C18 C19 C20 121.27(18) . . ?
C18 C19 C24 119.30(18) . . ?
C20 C19 C24 119.43(18) . . ?
C21 C20 C19 121.21(19) . . ?
C21 C20 H20 119.4 . . ?
C19 C20 H20 119.4 . . ?
C20 C21 C22 119.73(19) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 H21 120.1 . . ?
C23 C22 C21 120.75(19) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C22 C23 C24 121.28(18) . . ?
C22 C23 H23 119.4 . . ?
C24 C23 H23 119.4 . . ?
C23 C24 C19 117.61(17) . . ?
C23 C24 C15 124.07(17) . . ?
C19 C24 C15 118.32(17) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C14 H14 S1 0.95 2.63 3.2066(19) 119.5 1_554
C5 H5 N6 0.95 2.40 3.000(3) 120.7 .

_refine_diff_density_max         0.298
_refine_diff_density_min         -0.419
_refine_diff_density_rms         0.057

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

data_1_282K
_database_code_depnum_ccdc_archive 'CCDC 1496227'
_audit_update_record             
;
2016-10-10 deposited with the CCDC.
2016-10-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H32 Fe N14 S2'
_chemical_formula_weight         924.84

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'
S S 0.1246 0.1234 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.2742(11)
_cell_length_b                   22.857(2)
_cell_length_c                   9.2335(9)
_cell_angle_alpha                90
_cell_angle_beta                 93.909(3)
_cell_angle_gamma                90
_cell_volume                     2163.3(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    282(2)
_cell_measurement_reflns_used    4869
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      25.15

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_F_000             952
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_exptl_absorpt_coefficient_mu    0.499
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      282(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15422
_diffrn_reflns_av_unetI/netI     0.0672
_diffrn_reflns_av_R_equivalents  0.0513
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.177
_diffrn_reflns_theta_max         27.660
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.901
_diffrn_measured_fraction_theta_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.901
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.901
_diffrn_reflns_point_group_measured_fraction_full 0.979
_reflns_number_total             4556
_reflns_number_gt                2905
_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       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0398P)²+1.1695P] 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         4556
_refine_ls_number_parameters     295
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1081
_refine_ls_R_factor_gt           0.0548
_refine_ls_wR_factor_ref         0.1165
_refine_ls_wR_factor_gt          0.1002
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001

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 0.5000 0.5000 0.5000 0.03797(17) Uani 1 2 d S . P . .
S1 S 0.24660(10) 0.58448(5) 0.86315(12) 0.0896(4) Uani 1 1 d . . . . .
N1 N 0.4147(3) 0.54682(11) 0.6630(3) 0.0596(7) Uani 1 1 d . . . . .
N2 N 0.3075(2) 0.45891(9) 0.4514(2) 0.0434(6) Uani 1 1 d . . . . .
N3 N 0.3964(2) 0.55778(9) 0.3437(2) 0.0408(5) Uani 1 1 d . . . . .
N4 N 0.4187(2) 0.61259(9) 0.2897(2) 0.0419(5) Uani 1 1 d . . . . .
N5 N 0.21119(19) 0.59061(9) 0.2482(2) 0.0367(5) Uani 1 1 d . . . . .
N6 N 0.0756(2) 0.59036(10) 0.2133(2) 0.0451(6) Uani 1 1 d . . . . .
N7 N 0.1883(2) 0.72171(10) 0.1958(3) 0.0537(7) Uani 1 1 d . . . . .
C1 C 0.3449(3) 0.56240(12) 0.7454(3) 0.0491(7) Uani 1 1 d . . . . .
C2 C 0.2709(3) 0.40759(13) 0.5031(3) 0.0597(9) Uani 1 1 d . . . . .
H2 H 0.3311 0.3864 0.5618 0.072 Uiso 1 1 calc R U . . .
C3 C 0.1489(3) 0.38455(15) 0.4740(4) 0.0745(10) Uani 1 1 d . . . . .
H3 H 0.1267 0.3486 0.5122 0.089 Uiso 1 1 calc R U . . .
C4 C 0.0611(3) 0.41534(15) 0.3881(4) 0.0789(11) Uani 1 1 d . . . . .
H4 H -0.0223 0.4006 0.3669 0.095 Uiso 1 1 calc R U . . .
C5 C 0.0958(3) 0.46840(13) 0.3323(4) 0.0646(9) Uani 1 1 d . . . . .
H5 H 0.0370 0.4897 0.2722 0.078 Uiso 1 1 calc R U . . .
C6 C 0.2195(3) 0.48942(11) 0.3673(3) 0.0410(7) Uani 1 1 d . . . . .
C7 C 0.2727(2) 0.54496(11) 0.3191(3) 0.0366(6) Uani 1 1 d . . . . .
C8 C 0.3069(2) 0.63196(11) 0.2313(3) 0.0363(6) Uani 1 1 d . . . . .
C9 C 0.2944(3) 0.69129(11) 0.1692(3) 0.0382(6) Uani 1 1 d . . . . .
C10 C 0.3946(3) 0.71320(13) 0.0946(3) 0.0508(8) Uani 1 1 d . . . . .
H10 H 0.4674 0.6904 0.0791 0.061 Uiso 1 1 calc R U . . .
C11 C 0.3849(3) 0.76971(14) 0.0432(3) 0.0589(8) Uani 1 1 d . . . . .
H11 H 0.4504 0.7856 -0.0094 0.071 Uiso 1 1 calc R U . . .
C12 C 0.2786(4) 0.80178(13) 0.0704(3) 0.0630(9) Uani 1 1 d . . . . .
H12 H 0.2704 0.8403 0.0385 0.076 Uiso 1 1 calc R U . . .
C13 C 0.1836(3) 0.77651(14) 0.1457(4) 0.0673(9) Uani 1 1 d . . . . .
H13 H 0.1108 0.7989 0.1632 0.081 Uiso 1 1 calc R U . . .
C14 C 0.0359(2) 0.61743(12) 0.1001(3) 0.0422(7) Uani 1 1 d . . . . .
H14 H 0.0956 0.6373 0.0468 0.051 Uiso 1 1 calc R U . . .
C15 C -0.1027(3) 0.61825(12) 0.0508(3) 0.0456(7) Uani 1 1 d . . . . .
C16 C -0.1847(3) 0.57648(15) 0.0998(4) 0.0691(10) Uani 1 1 d . . . . .
H16 H -0.1525 0.5494 0.1683 0.083 Uiso 1 1 calc R U . . .
C17 C -0.3154(3) 0.57377(17) 0.0489(4) 0.0831(12) Uani 1 1 d . . . . .
H17 H -0.3694 0.5451 0.0837 0.100 Uiso 1 1 calc R U . . .
C18 C -0.3635(3) 0.61246(17) -0.0501(4) 0.0718(10) Uani 1 1 d . . . . .
H18 H -0.4502 0.6096 -0.0854 0.086 Uiso 1 1 calc R U . . .
C19 C -0.2852(3) 0.65728(14) -0.1015(3) 0.0552(8) Uani 1 1 d . . . . .
C20 C -0.3367(3) 0.69943(18) -0.2007(4) 0.0775(11) Uani 1 1 d . . . . .
H20 H -0.4242 0.6974 -0.2336 0.093 Uiso 1 1 calc R U . . .
C21 C -0.2613(4) 0.74285(19) -0.2492(4) 0.0827(12) Uani 1 1 d . . . . .
H21 H -0.2970 0.7704 -0.3146 0.099 Uiso 1 1 calc R U . . .
C22 C -0.1305(3) 0.74612(15) -0.2011(4) 0.0677(9) Uani 1 1 d . . . . .
H22 H -0.0791 0.7760 -0.2348 0.081 Uiso 1 1 calc R U . . .
C23 C -0.0764(3) 0.70636(13) -0.1057(3) 0.0527(8) Uani 1 1 d . . . . .
H23 H 0.0115 0.7094 -0.0754 0.063 Uiso 1 1 calc R U . . .
C24 C -0.1516(3) 0.66043(12) -0.0516(3) 0.0432(7) 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 N1 2.087(3) 3_666 ?
Fe1 N1 2.087(3) . ?
Fe1 N3 2.180(2) 3_666 ?
Fe1 N3 2.180(2) . ?
Fe1 N2 2.208(2) . ?
Fe1 N2 2.208(2) 3_666 ?
S1 C1 1.615(3) . ?
N1 C1 1.138(3) . ?
N2 C2 1.330(3) . ?
N2 C6 1.346(3) . ?
N3 C7 1.309(3) . ?
N3 N4 1.373(3) . ?
N4 C8 1.312(3) . ?
N5 C7 1.364(3) . ?
N5 C8 1.380(3) . ?
N5 N6 1.408(3) . ?
N6 C14 1.258(3) . ?
N7 C9 1.330(3) . ?
N7 C13 1.335(4) . ?
C2 C3 1.370(4) . ?
C3 C4 1.356(5) . ?
C4 C5 1.374(4) . ?
C5 C6 1.376(4) . ?
C6 C7 1.464(3) . ?
C8 C9 1.474(3) . ?
C9 C10 1.372(4) . ?
C10 C11 1.377(4) . ?
C11 C12 1.353(4) . ?
C12 C13 1.365(4) . ?
C14 C15 1.466(3) . ?
C15 C16 1.370(4) . ?
C15 C24 1.418(4) . ?
C16 C17 1.393(4) . ?
C17 C18 1.342(5) . ?
C18 C19 1.405(4) . ?
C19 C20 1.408(4) . ?
C19 C24 1.419(4) . ?
C20 C21 1.354(5) . ?
C21 C22 1.389(5) . ?
C22 C23 1.358(4) . ?
C23 C24 1.415(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 Fe1 N1 180.0 3_666 . ?
N1 Fe1 N3 87.52(9) 3_666 3_666 ?
N1 Fe1 N3 92.48(9) . 3_666 ?
N1 Fe1 N3 92.48(9) 3_666 . ?
N1 Fe1 N3 87.52(9) . . ?
N3 Fe1 N3 180.0 3_666 . ?
N1 Fe1 N2 92.85(9) 3_666 . ?
N1 Fe1 N2 87.15(9) . . ?
N3 Fe1 N2 105.49(8) 3_666 . ?
N3 Fe1 N2 74.51(8) . . ?
N1 Fe1 N2 87.15(9) 3_666 3_666 ?
N1 Fe1 N2 92.85(9) . 3_666 ?
N3 Fe1 N2 74.51(8) 3_666 3_666 ?
N3 Fe1 N2 105.49(8) . 3_666 ?
N2 Fe1 N2 180.0 . 3_666 ?
C1 N1 Fe1 163.2(3) . . ?
C2 N2 C6 118.0(2) . . ?
C2 N2 Fe1 124.9(2) . . ?
C6 N2 Fe1 117.01(17) . . ?
C7 N3 N4 109.00(19) . . ?
C7 N3 Fe1 113.81(17) . . ?
N4 N3 Fe1 134.98(16) . . ?
C8 N4 N3 107.1(2) . . ?
C7 N5 C8 105.5(2) . . ?
C7 N5 N6 121.7(2) . . ?
C8 N5 N6 132.7(2) . . ?
C14 N6 N5 116.6(2) . . ?
C9 N7 C13 115.9(3) . . ?
N1 C1 S1 179.6(3) . . ?
N2 C2 C3 123.0(3) . . ?
C4 C3 C2 118.6(3) . . ?
C3 C4 C5 119.9(3) . . ?
C4 C5 C6 118.6(3) . . ?
N2 C6 C5 121.8(2) . . ?
N2 C6 C7 112.0(2) . . ?
C5 C6 C7 126.2(2) . . ?
N3 C7 N5 109.0(2) . . ?
N3 C7 C6 121.3(2) . . ?
N5 C7 C6 129.7(2) . . ?
N4 C8 N5 109.4(2) . . ?
N4 C8 C9 121.4(2) . . ?
N5 C8 C9 129.0(2) . . ?
N7 C9 C10 123.7(3) . . ?
N7 C9 C8 117.4(2) . . ?
C10 C9 C8 118.9(2) . . ?
C9 C10 C11 118.5(3) . . ?
C12 C11 C10 119.0(3) . . ?
C11 C12 C13 118.7(3) . . ?
N7 C13 C12 124.3(3) . . ?
N6 C14 C15 121.2(3) . . ?
C16 C15 C24 119.7(3) . . ?
C16 C15 C14 119.7(3) . . ?
C24 C15 C14 120.6(3) . . ?
C15 C16 C17 121.3(3) . . ?
C18 C17 C16 120.1(3) . . ?
C17 C18 C19 121.2(3) . . ?
C18 C19 C20 121.3(3) . . ?
C18 C19 C24 119.4(3) . . ?
C20 C19 C24 119.3(3) . . ?
C21 C20 C19 121.2(3) . . ?
C20 C21 C22 119.8(3) . . ?
C23 C22 C21 121.1(3) . . ?
C22 C23 C24 121.1(3) . . ?
C23 C24 C15 124.2(2) . . ?
C23 C24 C19 117.6(3) . . ?
C15 C24 C19 118.2(3) . . ?

_refine_diff_density_max         0.355
_refine_diff_density_min         -0.320
_refine_diff_density_rms         0.047

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

data_2_90K
_database_code_depnum_ccdc_archive 'CCDC 1496228'
_audit_update_record             
;
2016-10-13 deposited with the CCDC.
2016-10-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H32 Fe N14 Se2'
_chemical_formula_weight         1018.64

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'

_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                   9.1743(3)
_cell_length_b                   9.6666(4)
_cell_length_c                   12.7883(5)
_cell_angle_alpha                70.170(2)
_cell_angle_beta                 78.101(2)
_cell_angle_gamma                83.778(2)
_cell_volume                     1043.04(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    6593
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      27.46

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_F_000             512
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    2.163
_shelx_estimated_absorpt_T_min   0.625
_shelx_estimated_absorpt_T_max   0.672
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14559
_diffrn_reflns_av_unetI/netI     0.0531
_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.242
_diffrn_reflns_theta_max         27.510
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4786
_reflns_number_gt                3718
_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       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0145P)²+1.3962P] 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         4786
_refine_ls_number_parameters     295
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0603
_refine_ls_R_factor_gt           0.0381
_refine_ls_wR_factor_ref         0.0761
_refine_ls_wR_factor_gt          0.0698
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_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_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 0.5000 1.0000 0.5000 0.01287(12) Uani 1 2 d S . P . .
Se1 Se 0.28664(3) 1.41412(3) 0.22687(3) 0.02158(9) Uani 1 1 d . . . . .
N1 N 0.4248(2) 1.1840(2) 0.40180(19) 0.0159(5) Uani 1 1 d . . . . .
N2 N 0.2918(2) 0.9565(2) 0.58968(19) 0.0149(5) Uani 1 1 d . . . . .
N3 N 0.4231(2) 0.9064(2) 0.40884(18) 0.0149(5) Uani 1 1 d . . . . .
N4 N 0.4702(2) 0.8968(2) 0.30210(19) 0.0168(5) Uani 1 1 d . . . . .
N5 N 0.2349(2) 0.8346(2) 0.36225(19) 0.0160(5) Uani 1 1 d . . . . .
N6 N 0.0900(2) 0.7847(2) 0.38176(19) 0.0176(5) Uani 1 1 d . . . . .
N7 N 0.2454(3) 0.9066(3) 0.1095(2) 0.0271(6) Uani 1 1 d . . . . .
C1 C 0.3704(3) 1.2743(3) 0.3332(2) 0.0145(5) Uani 1 1 d . . . . .
C2 C 0.2322(3) 0.9860(3) 0.6853(2) 0.0177(6) Uani 1 1 d . . . . .
H2 H 0.2887 1.0388 0.7125 0.021 Uiso 1 1 calc R U . . .
C3 C 0.0913(3) 0.9425(3) 0.7461(2) 0.0206(6) Uani 1 1 d . . . . .
H3 H 0.0529 0.9660 0.8132 0.025 Uiso 1 1 calc R U . . .
C4 C 0.0076(3) 0.8650(3) 0.7085(2) 0.0209(6) Uani 1 1 d . . . . .
H4 H -0.0874 0.8317 0.7505 0.025 Uiso 1 1 calc R U . . .
C5 C 0.0648(3) 0.8365(3) 0.6080(2) 0.0191(6) Uani 1 1 d . . . . .
H5 H 0.0093 0.7847 0.5793 0.023 Uiso 1 1 calc R U . . .
C6 C 0.2050(3) 0.8855(3) 0.5509(2) 0.0152(5) Uani 1 1 d . . . . .
C7 C 0.2832(3) 0.8702(3) 0.4438(2) 0.0146(5) Uani 1 1 d . . . . .
C8 C 0.3554(3) 0.8545(3) 0.2743(2) 0.0170(6) Uani 1 1 d . . . . .
C9 C 0.3631(3) 0.8481(3) 0.1596(2) 0.0193(6) Uani 1 1 d . . . . .
C10 C 0.4919(3) 0.7918(3) 0.1080(2) 0.0229(6) Uani 1 1 d . . . . .
H10 H 0.5732 0.7545 0.1466 0.028 Uiso 1 1 calc R U . . .
C11 C 0.4998(4) 0.7908(3) -0.0011(3) 0.0298(7) Uani 1 1 d . . . . .
H11 H 0.5861 0.7513 -0.0384 0.036 Uiso 1 1 calc R U . . .
C12 C 0.3807(4) 0.8480(3) -0.0542(3) 0.0313(7) Uani 1 1 d . . . . .
H12 H 0.3822 0.8475 -0.1286 0.038 Uiso 1 1 calc R U . . .
C13 C 0.2581(4) 0.9064(4) 0.0029(3) 0.0349(8) Uani 1 1 d . . . . .
H13 H 0.1778 0.9491 -0.0357 0.042 Uiso 1 1 calc R U . . .
C14 C 0.0712(3) 0.7046(3) 0.3252(2) 0.0178(6) Uani 1 1 d . . . . .
H14 H 0.1505 0.6874 0.2696 0.021 Uiso 1 1 calc R U . . .
C15 C -0.0734(3) 0.6382(3) 0.3459(2) 0.0176(6) Uani 1 1 d . . . . .
C16 C -0.1595(3) 0.5979(3) 0.4522(2) 0.0187(6) Uani 1 1 d . . . . .
H16 H -0.1322 0.6256 0.5099 0.022 Uiso 1 1 calc R U . . .
C17 C -0.2875(3) 0.5163(3) 0.4769(3) 0.0215(6) Uani 1 1 d . . . . .
H17 H -0.3466 0.4903 0.5506 0.026 Uiso 1 1 calc R U . . .
C18 C -0.3268(3) 0.4743(3) 0.3949(3) 0.0214(6) Uani 1 1 d . . . . .
H18 H -0.4110 0.4157 0.4134 0.026 Uiso 1 1 calc R U . . .
C19 C -0.2448(3) 0.5163(3) 0.2833(2) 0.0191(6) Uani 1 1 d . . . . .
C20 C -0.2860(3) 0.4762(3) 0.1971(3) 0.0243(6) Uani 1 1 d . . . . .
H20 H -0.3671 0.4137 0.2155 0.029 Uiso 1 1 calc R U . . .
C21 C -0.2120(3) 0.5253(3) 0.0884(3) 0.0289(7) Uani 1 1 d . . . . .
H21 H -0.2414 0.4972 0.0316 0.035 Uiso 1 1 calc R U . . .
C22 C -0.0911(3) 0.6184(3) 0.0605(3) 0.0275(7) Uani 1 1 d . . . . .
H22 H -0.0423 0.6566 -0.0159 0.033 Uiso 1 1 calc R U . . .
C23 C -0.0440(3) 0.6536(3) 0.1427(2) 0.0224(6) Uani 1 1 d . . . . .
H23 H 0.0398 0.7130 0.1231 0.027 Uiso 1 1 calc R U . . .
C24 C -0.1180(3) 0.6033(3) 0.2561(2) 0.0175(6) 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 N1 1.947(2) . ?
Fe1 N1 1.947(2) 2_676 ?
Fe1 N3 1.967(2) 2_676 ?
Fe1 N3 1.967(2) . ?
Fe1 N2 2.021(2) 2_676 ?
Fe1 N2 2.021(2) . ?
Se1 C1 1.796(3) . ?
N1 C1 1.161(3) . ?
N2 C2 1.342(3) . ?
N2 C6 1.365(3) . ?
N3 C7 1.314(3) . ?
N3 N4 1.376(3) . ?
N4 C8 1.323(3) . ?
N5 C7 1.366(3) . ?
N5 C8 1.382(3) . ?
N5 N6 1.409(3) . ?
N6 C14 1.270(3) . ?
N7 C9 1.343(3) . ?
N7 C13 1.345(4) . ?
C2 C3 1.391(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.380(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.390(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.386(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.457(4) . ?
C8 C9 1.476(4) . ?
C9 C10 1.382(4) . ?
C10 C11 1.385(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.372(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.387(5) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.472(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.374(4) . ?
C15 C24 1.443(4) . ?
C16 C17 1.407(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.367(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.414(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.415(4) . ?
C19 C24 1.424(4) . ?
C20 C21 1.361(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.415(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.368(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.410(4) . ?
C23 H23 0.9500 . ?

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 Fe1 N1 180.00(10) . 2_676 ?
N1 Fe1 N3 94.54(9) . 2_676 ?
N1 Fe1 N3 85.46(9) 2_676 2_676 ?
N1 Fe1 N3 85.46(9) . . ?
N1 Fe1 N3 94.54(9) 2_676 . ?
N3 Fe1 N3 180.00(10) 2_676 . ?
N1 Fe1 N2 89.93(8) . 2_676 ?
N1 Fe1 N2 90.06(8) 2_676 2_676 ?
N3 Fe1 N2 79.62(9) 2_676 2_676 ?
N3 Fe1 N2 100.38(9) . 2_676 ?
N1 Fe1 N2 90.07(8) . . ?
N1 Fe1 N2 89.93(8) 2_676 . ?
N3 Fe1 N2 100.38(9) 2_676 . ?
N3 Fe1 N2 79.62(9) . . ?
N2 Fe1 N2 180.00(13) 2_676 . ?
C1 N1 Fe1 165.6(2) . . ?
C2 N2 C6 116.9(2) . . ?
C2 N2 Fe1 126.62(18) . . ?
C6 N2 Fe1 116.48(18) . . ?
C7 N3 N4 108.9(2) . . ?
C7 N3 Fe1 115.19(18) . . ?
N4 N3 Fe1 134.19(17) . . ?
C8 N4 N3 106.8(2) . . ?
C7 N5 C8 105.2(2) . . ?
C7 N5 N6 120.3(2) . . ?
C8 N5 N6 134.4(2) . . ?
C14 N6 N5 116.0(2) . . ?
C9 N7 C13 115.6(3) . . ?
N1 C1 Se1 179.9(3) . . ?
N2 C2 C3 122.7(2) . . ?
N2 C2 H2 118.6 . . ?
C3 C2 H2 118.6 . . ?
C4 C3 C2 119.7(3) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C3 C4 C5 118.8(3) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
C6 C5 C4 118.3(2) . . ?
C6 C5 H5 120.8 . . ?
C4 C5 H5 120.8 . . ?
N2 C6 C5 123.5(2) . . ?
N2 C6 C7 109.5(2) . . ?
C5 C6 C7 126.9(2) . . ?
N3 C7 N5 109.3(2) . . ?
N3 C7 C6 118.7(2) . . ?
N5 C7 C6 131.7(2) . . ?
N4 C8 N5 109.7(2) . . ?
N4 C8 C9 120.8(2) . . ?
N5 C8 C9 129.1(2) . . ?
N7 C9 C10 124.2(3) . . ?
N7 C9 C8 116.6(2) . . ?
C10 C9 C8 119.0(2) . . ?
C9 C10 C11 118.6(3) . . ?
C9 C10 H10 120.7 . . ?
C11 C10 H10 120.7 . . ?
C12 C11 C10 118.8(3) . . ?
C12 C11 H11 120.6 . . ?
C10 C11 H11 120.6 . . ?
C11 C12 C13 118.6(3) . . ?
C11 C12 H12 120.7 . . ?
C13 C12 H12 120.7 . . ?
N7 C13 C12 124.3(3) . . ?
N7 C13 H13 117.9 . . ?
C12 C13 H13 117.9 . . ?
N6 C14 C15 120.0(2) . . ?
N6 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C16 C15 C24 120.0(2) . . ?
C16 C15 C14 120.3(2) . . ?
C24 C15 C14 119.4(2) . . ?
C15 C16 C17 120.9(3) . . ?
C15 C16 H16 119.5 . . ?
C17 C16 H16 119.5 . . ?
C18 C17 C16 120.0(3) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C18 C19 121.4(3) . . ?
C17 C18 H18 119.3 . . ?
C19 C18 H18 119.3 . . ?
C18 C19 C20 122.0(3) . . ?
C18 C19 C24 119.1(3) . . ?
C20 C19 C24 118.9(3) . . ?
C21 C20 C19 121.4(3) . . ?
C21 C20 H20 119.3 . . ?
C19 C20 H20 119.3 . . ?
C20 C21 C22 119.5(3) . . ?
C20 C21 H21 120.2 . . ?
C22 C21 H21 120.2 . . ?
C23 C22 C21 120.5(3) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C22 C23 C24 121.0(3) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 H23 119.5 . . ?
C23 C24 C19 118.5(3) . . ?
C23 C24 C15 123.2(2) . . ?
C19 C24 C15 118.3(2) . . ?

_refine_diff_density_max         0.765
_refine_diff_density_min         -0.828
_refine_diff_density_rms         0.087

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

data_2_298K
_database_code_depnum_ccdc_archive 'CCDC 1496229'
_audit_update_record             
;
2016-10-13 deposited with the CCDC.
2016-10-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H32 Fe N14 Se2'
_chemical_formula_weight         1018.64

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'

_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                   9.5547(15)
_cell_length_b                   9.5691(16)
_cell_length_c                   12.990(2)
_cell_angle_alpha                70.296(5)
_cell_angle_beta                 77.186(6)
_cell_angle_gamma                83.752(6)
_cell_volume                     1089.5(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    9658
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      27.26

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_F_000             512
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    2.070
_shelx_estimated_absorpt_T_min   0.636
_shelx_estimated_absorpt_T_max   0.682
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32770
_diffrn_reflns_av_unetI/netI     0.0211
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.187
_diffrn_reflns_theta_max         27.714
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             5017
_reflns_number_gt                4023
_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       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0460P)²+0.4766P] 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         5017
_refine_ls_number_parameters     295
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0345
_refine_ls_wR_factor_ref         0.0950
_refine_ls_wR_factor_gt          0.0874
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.013
_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_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 0.5000 1.0000 0.5000 0.04197(11) Uani 1 2 d S . P . .
Se1 Se 0.29733(3) 1.41851(3) 0.21703(2) 0.07046(11) Uani 1 1 d . . . . .
N1 N 0.4281(2) 1.2005(2) 0.39129(17) 0.0587(5) Uani 1 1 d . . . . .
N2 N 0.27593(19) 0.9505(2) 0.59067(14) 0.0453(4) Uani 1 1 d . . . . .
N3 N 0.41405(19) 0.8939(2) 0.40740(14) 0.0465(4) Uani 1 1 d . . . . .
N4 N 0.45692(19) 0.8866(2) 0.30125(14) 0.0492(4) Uani 1 1 d . . . . .
N5 N 0.22805(17) 0.83437(19) 0.36160(13) 0.0417(4) Uani 1 1 d . . . . .
N6 N 0.08679(18) 0.7875(2) 0.38034(14) 0.0458(4) Uani 1 1 d . . . . .
N7 N 0.2396(2) 0.9158(3) 0.11170(17) 0.0732(7) Uani 1 1 d . . . . .
C1 C 0.3762(2) 1.2852(2) 0.32258(18) 0.0451(5) Uani 1 1 d . . . . .
C2 C 0.2177(3) 0.9737(3) 0.68700(18) 0.0526(5) Uani 1 1 d . . . . .
H2 H 0.2703 1.0267 0.7150 0.063 Uiso 1 1 calc R U . . .
C3 C 0.0850(3) 0.9242(3) 0.74772(19) 0.0593(6) Uani 1 1 d . . . . .
H3 H 0.0469 0.9427 0.8162 0.071 Uiso 1 1 calc R U . . .
C4 C 0.0086(3) 0.8479(3) 0.7078(2) 0.0627(6) Uani 1 1 d . . . . .
H4 H -0.0829 0.8117 0.7488 0.075 Uiso 1 1 calc R U . . .
C5 C 0.0657(3) 0.8237(3) 0.60715(19) 0.0553(6) Uani 1 1 d . . . . .
H5 H 0.0143 0.7711 0.5779 0.066 Uiso 1 1 calc R U . . .
C6 C 0.1991(2) 0.8778(2) 0.55046(16) 0.0431(4) Uani 1 1 d . . . . .
C7 C 0.2769(2) 0.8652(2) 0.44216(16) 0.0421(4) Uani 1 1 d . . . . .
C8 C 0.3442(2) 0.8521(2) 0.27381(17) 0.0445(4) Uani 1 1 d . . . . .
C9 C 0.3495(2) 0.8505(2) 0.15971(17) 0.0486(5) Uani 1 1 d . . . . .
C10 C 0.4711(3) 0.7920(3) 0.1070(2) 0.0644(6) Uani 1 1 d . . . . .
H10 H 0.5477 0.7484 0.1445 0.077 Uiso 1 1 calc R U . . .
C11 C 0.4784(4) 0.7984(4) -0.0018(2) 0.0826(9) Uani 1 1 d . . . . .
H11 H 0.5605 0.7590 -0.0408 0.099 Uiso 1 1 calc R U . . .
C12 C 0.3666(4) 0.8619(4) -0.0522(2) 0.0917(11) Uani 1 1 d . . . . .
H12 H 0.3681 0.8655 -0.1265 0.110 Uiso 1 1 calc R U . . .
C13 C 0.2514(4) 0.9206(5) 0.0057(2) 0.0953(12) Uani 1 1 d . . . . .
H13 H 0.1753 0.9676 -0.0314 0.114 Uiso 1 1 calc R U . . .
C14 C 0.0688(2) 0.7053(2) 0.32688(18) 0.0458(5) Uani 1 1 d . . . . .
H14 H 0.1467 0.6839 0.2741 0.055 Uiso 1 1 calc R U . . .
C15 C -0.0719(2) 0.6421(2) 0.34537(18) 0.0444(5) Uani 1 1 d . . . . .
C16 C -0.1581(2) 0.6036(3) 0.44974(19) 0.0524(5) Uani 1 1 d . . . . .
H16 H -0.1315 0.6286 0.5074 0.063 Uiso 1 1 calc R U . . .
C17 C -0.2843(3) 0.5283(3) 0.4723(2) 0.0602(6) Uani 1 1 d . . . . .
H17 H -0.3431 0.5035 0.5448 0.072 Uiso 1 1 calc R U . . .
C18 C -0.3235(2) 0.4903(3) 0.3915(2) 0.0605(6) Uani 1 1 d . . . . .
H18 H -0.4076 0.4357 0.4089 0.073 Uiso 1 1 calc R U . . .
C19 C -0.2411(2) 0.5306(3) 0.2817(2) 0.0534(5) Uani 1 1 d . . . . .
C20 C -0.2821(3) 0.4945(3) 0.1962(3) 0.0713(7) Uani 1 1 d . . . . .
H20 H -0.3644 0.4373 0.2131 0.086 Uiso 1 1 calc R U . . .
C21 C -0.2061(3) 0.5398(4) 0.0907(3) 0.0837(9) Uani 1 1 d . . . . .
H21 H -0.2358 0.5153 0.0340 0.100 Uiso 1 1 calc R U . . .
C22 C -0.0830(4) 0.6234(4) 0.0643(2) 0.0806(8) Uani 1 1 d . . . . .
H22 H -0.0317 0.6577 -0.0106 0.097 Uiso 1 1 calc R U . . .
C23 C -0.0370(3) 0.6555(3) 0.1462(2) 0.0632(6) Uani 1 1 d . . . . .
H23 H 0.0478 0.7094 0.1279 0.076 Uiso 1 1 calc R U . . .
C24 C -0.1136(2) 0.6098(2) 0.25682(19) 0.0471(5) 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 N1 2.113(2) 2_676 ?
Fe1 N1 2.113(2) . ?
Fe1 N3 2.1436(17) 2_676 ?
Fe1 N3 2.1436(17) . ?
Fe1 N2 2.2184(18) . ?
Fe1 N2 2.2184(18) 2_676 ?
Se1 C1 1.773(2) . ?
N1 C1 1.149(3) . ?
N2 C2 1.333(3) . ?
N2 C6 1.350(3) . ?
N3 C7 1.315(3) . ?
N3 N4 1.372(2) . ?
N4 C8 1.313(3) . ?
N5 C7 1.362(2) . ?
N5 C8 1.382(3) . ?
N5 N6 1.412(2) . ?
N6 C14 1.257(3) . ?
N7 C9 1.330(3) . ?
N7 C13 1.341(4) . ?
C2 C3 1.375(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.369(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.386(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.381(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.475(3) . ?
C8 C9 1.477(3) . ?
C9 C10 1.376(4) . ?
C10 C11 1.381(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.356(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.371(5) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.472(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.374(3) . ?
C15 C24 1.431(3) . ?
C16 C17 1.397(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.354(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.415(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.410(4) . ?
C19 C24 1.423(3) . ?
C20 C21 1.349(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.408(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.370(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.404(3) . ?
C23 H23 0.9500 . ?

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 Fe1 N1 180.0 2_676 . ?
N1 Fe1 N3 85.38(8) 2_676 2_676 ?
N1 Fe1 N3 94.62(8) . 2_676 ?
N1 Fe1 N3 94.62(8) 2_676 . ?
N1 Fe1 N3 85.38(8) . . ?
N3 Fe1 N3 180.0 2_676 . ?
N1 Fe1 N2 89.57(7) 2_676 . ?
N1 Fe1 N2 90.43(7) . . ?
N3 Fe1 N2 105.20(6) 2_676 . ?
N3 Fe1 N2 74.80(6) . . ?
N1 Fe1 N2 90.44(7) 2_676 2_676 ?
N1 Fe1 N2 89.57(7) . 2_676 ?
N3 Fe1 N2 74.80(6) 2_676 2_676 ?
N3 Fe1 N2 105.20(6) . 2_676 ?
N2 Fe1 N2 180.0 . 2_676 ?
C1 N1 Fe1 162.84(19) . . ?
C2 N2 C6 118.11(18) . . ?
C2 N2 Fe1 124.75(14) . . ?
C6 N2 Fe1 116.78(13) . . ?
C7 N3 N4 108.87(16) . . ?
C7 N3 Fe1 115.32(13) . . ?
N4 N3 Fe1 132.76(13) . . ?
C8 N4 N3 106.98(17) . . ?
C7 N5 C8 105.28(16) . . ?
C7 N5 N6 121.17(16) . . ?
C8 N5 N6 133.46(16) . . ?
C14 N6 N5 116.01(18) . . ?
C9 N7 C13 115.8(3) . . ?
N1 C1 Se1 178.9(2) . . ?
N2 C2 C3 122.9(2) . . ?
N2 C2 H2 118.6 . . ?
C3 C2 H2 118.6 . . ?
C4 C3 C2 118.8(2) . . ?
C4 C3 H3 120.6 . . ?
C2 C3 H3 120.6 . . ?
C3 C4 C5 119.5(2) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C6 C5 C4 118.3(2) . . ?
C6 C5 H5 120.8 . . ?
C4 C5 H5 120.8 . . ?
N2 C6 C5 122.30(19) . . ?
N2 C6 C7 111.23(17) . . ?
C5 C6 C7 126.47(19) . . ?
N3 C7 N5 109.08(17) . . ?
N3 C7 C6 120.52(17) . . ?
N5 C7 C6 130.29(18) . . ?
N4 C8 N5 109.74(17) . . ?
N4 C8 C9 120.88(18) . . ?
N5 C8 C9 129.10(18) . . ?
N7 C9 C10 124.2(2) . . ?
N7 C9 C8 117.1(2) . . ?
C10 C9 C8 118.5(2) . . ?
C9 C10 C11 118.1(3) . . ?
C9 C10 H10 120.9 . . ?
C11 C10 H10 120.9 . . ?
C12 C11 C10 119.0(3) . . ?
C12 C11 H11 120.5 . . ?
C10 C11 H11 120.5 . . ?
C11 C12 C13 118.9(3) . . ?
C11 C12 H12 120.6 . . ?
C13 C12 H12 120.6 . . ?
N7 C13 C12 124.0(3) . . ?
N7 C13 H13 118.0 . . ?
C12 C13 H13 118.0 . . ?
N6 C14 C15 120.6(2) . . ?
N6 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C16 C15 C24 119.98(19) . . ?
C16 C15 C14 119.95(19) . . ?
C24 C15 C14 119.88(19) . . ?
C15 C16 C17 121.0(2) . . ?
C15 C16 H16 119.5 . . ?
C17 C16 H16 119.5 . . ?
C18 C17 C16 120.5(2) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C17 C18 C19 121.1(2) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 H18 119.4 . . ?
C20 C19 C18 121.7(2) . . ?
C20 C19 C24 119.2(2) . . ?
C18 C19 C24 119.1(2) . . ?
C21 C20 C19 121.0(3) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C20 C21 C22 120.3(3) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C23 C22 C21 120.2(3) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C22 C23 C24 120.9(2) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
C23 C24 C19 118.4(2) . . ?
C23 C24 C15 123.3(2) . . ?
C19 C24 C15 118.3(2) . . ?

_refine_diff_density_max         0.751
_refine_diff_density_min         -0.503
_refine_diff_density_rms         0.060

