# 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 2018

####################################################################### 
# 
# 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_375K
_database_code_depnum_ccdc_archive 'CCDC 1856782'
_audit_update_record             
;
2018-07-19 deposited with the CCDC.
2018-10-09 downloaded from the CCDC.
;
_audit_creation_date             2017-06-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C26 H20 Fe N14 Se2'
_chemical_formula_sum            'C26 H20 Fe N14 Se2'
_chemical_formula_weight         742.33
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.6568(4)
_cell_length_b                   10.2722(5)
_cell_length_c                   16.6275(8)
_cell_angle_alpha                90
_cell_angle_beta                 93.5349(9)
_cell_angle_gamma                90
_cell_volume                     1475.78(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4490
_cell_measurement_temperature    375(2)
_cell_measurement_theta_max      24.59
_cell_measurement_theta_min      2.33
_shelx_estimated_absorpt_T_max   0.644
_shelx_estimated_absorpt_T_min   0.507
_exptl_absorpt_coefficient_mu    3.022
_exptl_absorpt_correction_T_max  0.6380
_exptl_absorpt_correction_T_min  0.5146
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction 
(numerical with multi-scan). wR2(int) was 0.0736 before and 
0.0495 after correction. The Ratio of minimum to maximum 
transmission is 0.8066. The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.671
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             736
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 1.00 0.00 0.105
0.00 -1.00 0.00 0.105
1.00 0.00 1.00 0.130
-1.00 0.00 1.00 0.130
0.00 0.00 -1.00 0.080
0.00 0.00 1.00 0.080
-1.00 0.00 -1.00 0.130
1.00 0.00 -1.00 0.130

_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_av_unetI/netI     0.0327
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14338
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.369
_diffrn_reflns_theta_min         2.332
_diffrn_ambient_temperature      375(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker SMART CCD 1K area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 1K area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2076
_reflns_number_total             3018
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v6.45A (Bruker, 2003)'
_computing_data_collection       'SMART v5.049 (Bruker, 1999)'
_computing_data_reduction        'SAINT v6.45A (Bruker, 2003)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.852
_refine_diff_density_min         -0.704
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         3018
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0716
_refine_ls_R_factor_gt           0.0410
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0403P)²+1.2723P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0953
_refine_ls_wR_factor_ref         0.1094
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C10(H10), C11(H11), C12(H12), C13(H13)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
Se1 Se 0.25983(6) 0.72987(5) 0.25569(3) 0.0798(2) Uani 1 1 d . . . . .
Fe1 Fe 0.5000 0.5000 0.5000 0.0479(2) Uani 1 2 d S T P . .
N1 N 0.3926(4) 0.5707(4) 0.3885(2) 0.0656(9) Uani 1 1 d . . . . .
N2 N 0.7173(3) 0.6029(3) 0.47542(19) 0.0535(8) Uani 1 1 d . . . . .
N3 N 0.4751(3) 0.6902(3) 0.5481(2) 0.0556(8) Uani 1 1 d . . . . .
N4 N 0.3590(3) 0.7564(3) 0.5816(2) 0.0527(8) Uani 1 1 d . . . . .
N5 N 0.5638(3) 0.8821(3) 0.57935(18) 0.0514(7) Uani 1 1 d . . . . .
N6 N 0.6705(5) 0.9868(4) 0.5921(3) 0.0679(10) Uani 1 1 d . . . . .
H6A H 0.730(5) 0.966(4) 0.642(3) 0.082 Uiso 1 1 d R . . . .
H6B H 0.615(5) 1.054(5) 0.604(3) 0.082 Uiso 1 1 d R . . . .
N7 N 0.3898(4) 1.0902(3) 0.6481(2) 0.0637(9) Uani 1 1 d . . . . .
C1 C 0.3388(4) 0.6313(4) 0.3363(2) 0.0549(10) Uani 1 1 d . . . . .
C2 C 0.8309(5) 0.5529(4) 0.4349(3) 0.0659(11) Uani 1 1 d . . . . .
H2 H 0.8166 0.4715 0.4112 0.079 Uiso 1 1 calc R . . . .
C3 C 0.9695(5) 0.6171(5) 0.4265(3) 0.0796(14) Uani 1 1 d . . . . .
H3 H 1.0462 0.5802 0.3970 0.095 Uiso 1 1 calc R . . . .
C4 C 0.9910(5) 0.7357(5) 0.4624(3) 0.0812(14) Uani 1 1 d . . . . .
H4 H 1.0841 0.7797 0.4584 0.097 Uiso 1 1 calc R . . . .
C5 C 0.8749(5) 0.7909(5) 0.5048(3) 0.0693(11) Uani 1 1 d . . . . .
H5 H 0.8888 0.8713 0.5299 0.083 Uiso 1 1 calc R . . . .
C6 C 0.7372(4) 0.7225(4) 0.5088(2) 0.0546(9) Uani 1 1 d . . . . .
C7 C 0.5977(4) 0.7664(4) 0.5461(2) 0.0502(9) Uani 1 1 d . . . . .
C8 C 0.4137(4) 0.8722(4) 0.6007(2) 0.0498(9) Uani 1 1 d . . . . .
C9 C 0.3248(4) 0.9730(3) 0.6406(2) 0.0516(9) Uani 1 1 d . . . . .
C10 C 0.3116(5) 1.1799(4) 0.6869(3) 0.0732(12) Uani 1 1 d . . . . .
H10 H 0.3558 1.2620 0.6938 0.088 Uiso 1 1 calc R . . . .
C11 C 0.1700(5) 1.1588(4) 0.7172(3) 0.0703(12) Uani 1 1 d . . . . .
H11 H 0.1211 1.2244 0.7446 0.084 Uiso 1 1 calc R . . . .
C12 C 0.1021(5) 1.0391(4) 0.7065(3) 0.0706(12) Uani 1 1 d . . . . .
H12 H 0.0049 1.0226 0.7251 0.085 Uiso 1 1 calc R . . . .
C13 C 0.1811(5) 0.9427(4) 0.6671(3) 0.0618(11) Uani 1 1 d . . . . .
H13 H 0.1385 0.8603 0.6588 0.074 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Se1 C1 1.782(4) . ?
Fe1 N1 2.149(4) . ?
Fe1 N1 2.149(4) 3_666 ?
Fe1 N2 2.218(3) . ?
Fe1 N2 2.218(3) 3_666 ?
Fe1 N3 2.127(3) 3_666 ?
Fe1 N3 2.127(3) . ?
N1 C1 1.143(5) . ?
N2 C2 1.329(5) . ?
N2 C6 1.355(5) . ?
N3 N4 1.362(4) . ?
N3 C7 1.321(5) . ?
N4 C8 1.312(4) . ?
N5 N6 1.425(4) . ?
N5 C7 1.351(5) . ?
N5 C8 1.372(5) . ?
N6 H6A 0.98(5) . ?
N6 H6B 0.87(5) . ?
N7 C9 1.332(5) . ?
N7 C10 1.334(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.384(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.365(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.384(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.389(5) . ?
C6 C7 1.462(5) . ?
C8 C9 1.472(5) . ?
C9 C13 1.380(6) . ?
C10 H10 0.9300 . ?
C10 C11 1.371(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.370(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.390(6) . ?
C13 H13 0.9300 . ?

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(11) . 3_666 ?
N1 Fe1 N2 89.61(12) 3_666 . ?
N1 Fe1 N2 89.61(12) . 3_666 ?
N1 Fe1 N2 90.39(12) 3_666 3_666 ?
N1 Fe1 N2 90.39(12) . . ?
N2 Fe1 N2 180.0 . 3_666 ?
N3 Fe1 N1 91.98(13) 3_666 . ?
N3 Fe1 N1 88.02(13) 3_666 3_666 ?
N3 Fe1 N1 91.98(13) . 3_666 ?
N3 Fe1 N1 88.02(13) . . ?
N3 Fe1 N2 74.83(12) . . ?
N3 Fe1 N2 105.18(12) 3_666 . ?
N3 Fe1 N2 105.17(12) . 3_666 ?
N3 Fe1 N2 74.83(12) 3_666 3_666 ?
N3 Fe1 N3 180.0 . 3_666 ?
C1 N1 Fe1 166.7(4) . . ?
C2 N2 Fe1 124.9(3) . . ?
C2 N2 C6 118.6(3) . . ?
C6 N2 Fe1 116.4(2) . . ?
N4 N3 Fe1 135.0(2) . . ?
C7 N3 Fe1 115.8(3) . . ?
C7 N3 N4 109.2(3) . . ?
C8 N4 N3 106.7(3) . . ?
C7 N5 N6 124.7(3) . . ?
C7 N5 C8 105.9(3) . . ?
C8 N5 N6 129.3(3) . . ?
N5 N6 H6A 105(3) . . ?
N5 N6 H6B 106(3) . . ?
H6A N6 H6B 105(4) . . ?
C9 N7 C10 116.5(4) . . ?
N1 C1 Se1 178.1(4) . . ?
N2 C2 H2 118.6 . . ?
N2 C2 C3 122.8(5) . . ?
C3 C2 H2 118.6 . . ?
C2 C3 H3 120.8 . . ?
C4 C3 C2 118.4(4) . . ?
C4 C3 H3 120.8 . . ?
C3 C4 H4 119.8 . . ?
C3 C4 C5 120.3(4) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 H5 121.0 . . ?
C4 C5 C6 118.0(5) . . ?
C6 C5 H5 121.0 . . ?
N2 C6 C5 121.8(4) . . ?
N2 C6 C7 111.5(3) . . ?
C5 C6 C7 126.8(4) . . ?
N3 C7 N5 108.4(3) . . ?
N3 C7 C6 120.9(3) . . ?
N5 C7 C6 130.6(3) . . ?
N4 C8 N5 109.8(3) . . ?
N4 C8 C9 123.8(3) . . ?
N5 C8 C9 126.5(3) . . ?
N7 C9 C8 116.6(3) . . ?
N7 C9 C13 123.9(4) . . ?
C13 C9 C8 119.4(3) . . ?
N7 C10 H10 118.0 . . ?
N7 C10 C11 124.1(4) . . ?
C11 C10 H10 118.0 . . ?
C10 C11 H11 120.6 . . ?
C12 C11 C10 118.7(4) . . ?
C12 C11 H11 120.6 . . ?
C11 C12 H12 120.6 . . ?
C11 C12 C13 118.8(4) . . ?
C13 C12 H12 120.6 . . ?
C9 C13 C12 118.0(4) . . ?
C9 C13 H13 121.0 . . ?
C12 C13 H13 121.0 . . ?

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
N6 H6A Se1 0.98(5) 2.76(5) 3.563(4) 140(4) 4_676
N6 H6B N7 0.87(5) 2.16(5) 2.860(5) 137(4) .
C2 H2 N4 0.93 2.80 3.580(6) 142.5 3_666

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
Fe1 N2 C2 C3 -174.8(3) . . . . ?
Fe1 N2 C6 C5 173.2(3) . . . . ?
Fe1 N2 C6 C7 -7.8(4) . . . . ?
Fe1 N3 N4 C8 179.5(3) . . . . ?
Fe1 N3 C7 N5 -179.4(2) . . . . ?
Fe1 N3 C7 C6 3.2(5) . . . . ?
N2 C2 C3 C4 1.0(7) . . . . ?
N2 C6 C7 N3 3.2(5) . . . . ?
N2 C6 C7 N5 -173.6(4) . . . . ?
N3 N4 C8 N5 0.4(4) . . . . ?
N3 N4 C8 C9 -178.4(3) . . . . ?
N4 N3 C7 N5 0.9(4) . . . . ?
N4 N3 C7 C6 -176.5(3) . . . . ?
N4 C8 C9 N7 -172.8(4) . . . . ?
N4 C8 C9 C13 6.5(6) . . . . ?
N5 C8 C9 N7 8.5(6) . . . . ?
N5 C8 C9 C13 -172.2(4) . . . . ?
N6 N5 C7 N3 176.2(4) . . . . ?
N6 N5 C7 C6 -6.7(6) . . . . ?
N6 N5 C8 N4 -176.5(4) . . . . ?
N6 N5 C8 C9 2.3(6) . . . . ?
N7 C9 C13 C12 -2.5(6) . . . . ?
N7 C10 C11 C12 -1.0(7) . . . . ?
C2 N2 C6 C5 -3.0(6) . . . . ?
C2 N2 C6 C7 176.0(3) . . . . ?
C2 C3 C4 C5 -1.2(8) . . . . ?
C3 C4 C5 C6 -0.6(7) . . . . ?
C4 C5 C6 N2 2.8(6) . . . . ?
C4 C5 C6 C7 -176.1(4) . . . . ?
C5 C6 C7 N3 -177.9(4) . . . . ?
C5 C6 C7 N5 5.3(7) . . . . ?
C6 N2 C2 C3 1.1(6) . . . . ?
C7 N3 N4 C8 -0.8(4) . . . . ?
C7 N5 C8 N4 0.1(4) . . . . ?
C7 N5 C8 C9 178.9(3) . . . . ?
C8 N5 C7 N3 -0.6(4) . . . . ?
C8 N5 C7 C6 176.5(4) . . . . ?
C8 C9 C13 C12 178.3(4) . . . . ?
C9 N7 C10 C11 -1.3(7) . . . . ?
C10 N7 C9 C8 -177.6(4) . . . . ?
C10 N7 C9 C13 3.1(6) . . . . ?
C10 C11 C12 C13 1.7(7) . . . . ?
C11 C12 C13 C9 -0.1(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_175K
_database_code_depnum_ccdc_archive 'CCDC 1856786'
_audit_update_record             
;
2018-07-19 deposited with the CCDC.
2018-10-09 downloaded from the CCDC.
;
_audit_creation_date             2017-06-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelxl_version_number           2013-4
_chemical_name_common            '[Fe(abpt)2(NCSe)2] polymorph A'
_chemical_name_systematic        
bis(4-amino-3,5-bis(pyridin-2-yl)-1,2,4-triazole)-bis(isoselenocyanato)-iron(II)
_chemical_formula_moiety         'C26 H20 Fe N14 Se2'
_chemical_formula_sum            'C26 H20 Fe N14 Se2'
_chemical_formula_weight         742.33
_chemical_melting_point          ?
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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.4815(4)
_cell_length_b                   9.9987(5)
_cell_length_c                   16.3984(9)
_cell_angle_alpha                90
_cell_angle_beta                 93.1310(10)
_cell_angle_gamma                90
_cell_volume                     1388.57(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5124
_cell_measurement_temperature    175(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.39
_shelx_estimated_absorpt_T_max   0.628
_shelx_estimated_absorpt_T_min   0.489
_exptl_absorpt_coefficient_mu    3.211
_exptl_absorpt_correction_T_max  0.6305
_exptl_absorpt_correction_T_min  0.4879
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction 
(numerical with multi-scan). wR2(int) was 0.0692 before and 0.0452 
after correction. The Ratio of minimum to maximum transmission is 
0.7738. The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.775
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             736
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 1.00 0.00 0.105
0.00 -1.00 0.00 0.105
1.00 0.00 1.00 0.130
-1.00 0.00 1.00 0.130
0.00 0.00 -1.00 0.080
0.00 0.00 1.00 0.080
-1.00 0.00 -1.00 0.130
1.00 0.00 -1.00 0.130

_exptl_crystal_preparation       
'Slow diffusion of abpt ligand in methanol solution into 1:1 methanol:water Fe2+/2(NCSe-) solution'
_exptl_crystal_recrystallization_method 'water/methanol slow diffusion'
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_av_unetI/netI     0.0364
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            9355
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         28.278
_diffrn_reflns_theta_min         2.387
_diffrn_ambient_temperature      175(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker SMART CCD 1K area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 1K area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2864
_reflns_number_total             3444
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v6.45A (Bruker, 2003)'
_computing_data_collection       'SMART v5.049 (Bruker, 1999)'
_computing_data_reduction        'SAINT v6.45A (Bruker, 2003)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         0.746
_refine_diff_density_min         -0.641
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         3444
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0341
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0231P)²+1.5390P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0697
_refine_ls_wR_factor_ref         0.0739
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2. Restrained distances
 N6-H6A
 0.96 with sigma of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C10(H10), C11(H11), C12(H12), C13(H13)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
Se1 Se 0.26267(3) 0.72395(3) 0.25743(2) 0.03241(9) Uani 1 1 d . . . . .
Fe1 Fe 0.5000 0.5000 0.5000 0.01785(11) Uani 1 2 d S T P . .
N1 N 0.4013(2) 0.5712(2) 0.39835(14) 0.0231(4) Uani 1 1 d . . . . .
N2 N 0.7082(2) 0.5835(2) 0.47372(13) 0.0229(4) Uani 1 1 d . . . . .
N3 N 0.4764(2) 0.6779(2) 0.54814(13) 0.0231(4) Uani 1 1 d . . . . .
N4 N 0.3571(2) 0.74831(19) 0.58033(13) 0.0222(4) Uani 1 1 d . . . . .
N5 N 0.5672(2) 0.8766(2) 0.57832(13) 0.0238(5) Uani 1 1 d . . . . .
N6 N 0.6773(3) 0.9841(2) 0.59038(16) 0.0298(5) Uani 1 1 d D . . . .
H6A H 0.733(3) 0.963(3) 0.6422(13) 0.036 Uiso 1 1 d DR . . . .
H6B H 0.623(4) 1.056(3) 0.6053(19) 0.036 Uiso 1 1 d R . . . .
N7 N 0.3904(3) 1.0932(2) 0.64516(14) 0.0275(5) Uani 1 1 d . . . . .
C1 C 0.3453(3) 0.6290(2) 0.34274(16) 0.0227(5) Uani 1 1 d . . . . .
C2 C 0.8181(3) 0.5290(3) 0.42790(17) 0.0273(6) Uani 1 1 d . . . . .
H2 H 0.7969 0.4450 0.4026 0.033 Uiso 1 1 calc R . . . .
C3 C 0.9617(3) 0.5913(3) 0.41629(18) 0.0305(6) Uani 1 1 d . . . . .
H3 H 1.0364 0.5507 0.3829 0.037 Uiso 1 1 calc R . . . .
C4 C 0.9951(3) 0.7125(3) 0.45352(18) 0.0320(6) Uani 1 1 d . . . . .
H4 H 1.0939 0.7550 0.4474 0.038 Uiso 1 1 calc R . . . .
C5 C 0.8823(3) 0.7714(3) 0.50002(18) 0.0297(6) Uani 1 1 d . . . . .
H5 H 0.9022 0.8549 0.5263 0.036 Uiso 1 1 calc R . . . .
C6 C 0.7397(3) 0.7055(3) 0.50715(16) 0.0229(5) Uani 1 1 d . . . . .
C7 C 0.6026(3) 0.7560(2) 0.54615(16) 0.0233(5) Uani 1 1 d . . . . .
C8 C 0.4131(3) 0.8677(2) 0.59880(16) 0.0231(5) Uani 1 1 d . . . . .
C9 C 0.3226(3) 0.9728(2) 0.63827(16) 0.0238(5) Uani 1 1 d . . . . .
C10 C 0.3122(3) 1.1871(3) 0.68471(17) 0.0297(6) Uani 1 1 d . . . . .
H10 H 0.3592 1.2729 0.6913 0.036 Uiso 1 1 calc R . . . .
C11 C 0.1663(3) 1.1661(3) 0.71649(17) 0.0276(6) Uani 1 1 d . . . . .
H11 H 0.1159 1.2355 0.7449 0.033 Uiso 1 1 calc R . . . .
C12 C 0.0952(3) 1.0423(3) 0.70618(17) 0.0285(6) Uani 1 1 d . . . . .
H12 H -0.0062 1.0259 0.7260 0.034 Uiso 1 1 calc R . . . .
C13 C 0.1753(3) 0.9424(3) 0.66623(17) 0.0269(6) Uani 1 1 d . . . . .
H13 H 0.1304 0.8560 0.6583 0.032 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Se1 C1 1.801(3) . ?
Fe1 N1 1.958(2) . ?
Fe1 N1 1.958(2) 3_666 ?
Fe1 N2 2.021(2) 3_666 ?
Fe1 N2 2.021(2) . ?
Fe1 N3 1.961(2) 3_666 ?
Fe1 N3 1.961(2) . ?
N1 C1 1.159(3) . ?
N2 C2 1.344(3) . ?
N2 C6 1.357(3) . ?
N3 N4 1.363(3) . ?
N3 C7 1.326(3) . ?
N4 C8 1.314(3) . ?
N5 N6 1.430(3) . ?
N5 C7 1.356(3) . ?
N5 C8 1.370(3) . ?
N6 H6A 0.974(18) . ?
N6 H6B 0.90(3) . ?
N7 C9 1.336(3) . ?
N7 C10 1.338(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.391(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.379(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.387(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.389(3) . ?
C6 C7 1.448(3) . ?
C8 C9 1.472(3) . ?
C9 C13 1.388(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.385(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.383(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.392(4) . ?
C13 H13 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 N2 89.65(8) . 3_666 ?
N1 Fe1 N2 90.35(8) 3_666 3_666 ?
N1 Fe1 N2 90.35(8) . . ?
N1 Fe1 N2 89.65(8) 3_666 . ?
N1 Fe1 N3 87.96(9) . . ?
N1 Fe1 N3 92.04(9) 3_666 . ?
N1 Fe1 N3 92.04(9) . 3_666 ?
N1 Fe1 N3 87.96(9) 3_666 3_666 ?
N2 Fe1 N2 180.0 . 3_666 ?
N3 Fe1 N2 79.65(8) 3_666 3_666 ?
N3 Fe1 N2 100.35(8) 3_666 . ?
N3 Fe1 N2 100.35(8) . 3_666 ?
N3 Fe1 N2 79.65(8) . . ?
N3 Fe1 N3 180.0 . 3_666 ?
C1 N1 Fe1 171.4(2) . . ?
C2 N2 Fe1 126.31(18) . . ?
C2 N2 C6 117.6(2) . . ?
C6 N2 Fe1 116.08(16) . . ?
N4 N3 Fe1 135.93(16) . . ?
C7 N3 Fe1 115.09(17) . . ?
C7 N3 N4 108.9(2) . . ?
C8 N4 N3 106.9(2) . . ?
C7 N5 N6 124.4(2) . . ?
C7 N5 C8 105.8(2) . . ?
C8 N5 N6 129.7(2) . . ?
N5 N6 H6A 103.8(18) . . ?
N5 N6 H6B 107(2) . . ?
H6A N6 H6B 100(3) . . ?
C9 N7 C10 116.8(2) . . ?
N1 C1 Se1 177.9(2) . . ?
N2 C2 H2 118.9 . . ?
N2 C2 C3 122.3(3) . . ?
C3 C2 H2 118.9 . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.5(3) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 H4 120.5 . . ?
C3 C4 C5 119.1(2) . . ?
C5 C4 H4 120.5 . . ?
C4 C5 H5 120.8 . . ?
C4 C5 C6 118.3(3) . . ?
C6 C5 H5 120.8 . . ?
N2 C6 C5 123.1(2) . . ?
N2 C6 C7 110.3(2) . . ?
C5 C6 C7 126.6(2) . . ?
N3 C7 N5 108.5(2) . . ?
N3 C7 C6 118.3(2) . . ?
N5 C7 C6 133.0(2) . . ?
N4 C8 N5 109.9(2) . . ?
N4 C8 C9 124.0(2) . . ?
N5 C8 C9 126.1(2) . . ?
N7 C9 C8 116.6(2) . . ?
N7 C9 C13 124.1(2) . . ?
C13 C9 C8 119.3(2) . . ?
N7 C10 H10 118.2 . . ?
N7 C10 C11 123.6(2) . . ?
C11 C10 H10 118.2 . . ?
C10 C11 H11 120.6 . . ?
C12 C11 C10 118.9(2) . . ?
C12 C11 H11 120.6 . . ?
C11 C12 H12 120.7 . . ?
C11 C12 C13 118.6(2) . . ?
C13 C12 H12 120.7 . . ?
C9 C13 C12 118.0(2) . . ?
C9 C13 H13 121.0 . . ?
C12 C13 H13 121.0 . . ?

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
N6 H6A Se1 0.974(18) 2.66(2) 3.484(3) 143(2) 4_676
N6 H6B N7 0.90(3) 2.14(3) 2.856(3) 136(3) .
C2 H2 N4 0.95 2.36 3.145(3) 140.0 3_666

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
Fe1 N2 C2 C3 -176.8(2) . . . . ?
Fe1 N2 C6 C5 175.0(2) . . . . ?
Fe1 N2 C6 C7 -7.8(3) . . . . ?
Fe1 N3 N4 C8 -176.5(2) . . . . ?
Fe1 N3 C7 N5 177.62(16) . . . . ?
Fe1 N3 C7 C6 2.1(3) . . . . ?
N2 C2 C3 C4 0.8(4) . . . . ?
N2 C6 C7 N3 3.8(3) . . . . ?
N2 C6 C7 N5 -170.4(3) . . . . ?
N3 N4 C8 N5 0.6(3) . . . . ?
N3 N4 C8 C9 -177.4(2) . . . . ?
N4 N3 C7 N5 1.1(3) . . . . ?
N4 N3 C7 C6 -174.4(2) . . . . ?
N4 C8 C9 N7 -173.2(2) . . . . ?
N4 C8 C9 C13 7.2(4) . . . . ?
N5 C8 C9 N7 9.1(4) . . . . ?
N5 C8 C9 C13 -170.5(2) . . . . ?
N6 N5 C7 N3 176.4(2) . . . . ?
N6 N5 C7 C6 -9.0(4) . . . . ?
N6 N5 C8 N4 -176.8(2) . . . . ?
N6 N5 C8 C9 1.1(4) . . . . ?
N7 C9 C13 C12 -2.1(4) . . . . ?
N7 C10 C11 C12 -1.0(4) . . . . ?
C2 N2 C6 C5 -3.9(4) . . . . ?
C2 N2 C6 C7 173.3(2) . . . . ?
C2 C3 C4 C5 -1.8(4) . . . . ?
C3 C4 C5 C6 0.0(4) . . . . ?
C4 C5 C6 N2 2.9(4) . . . . ?
C4 C5 C6 C7 -173.7(3) . . . . ?
C5 C6 C7 N3 -179.1(3) . . . . ?
C5 C6 C7 N5 6.7(5) . . . . ?
C6 N2 C2 C3 1.9(4) . . . . ?
C7 N3 N4 C8 -1.0(3) . . . . ?
C7 N5 C8 N4 0.1(3) . . . . ?
C7 N5 C8 C9 178.1(2) . . . . ?
C8 N5 C7 N3 -0.7(3) . . . . ?
C8 N5 C7 C6 173.9(3) . . . . ?
C8 C9 C13 C12 177.5(2) . . . . ?
C9 N7 C10 C11 -1.3(4) . . . . ?
C10 N7 C9 C8 -176.7(2) . . . . ?
C10 N7 C9 C13 2.9(4) . . . . ?
C10 C11 C12 C13 1.8(4) . . . . ?
C11 C12 C13 C9 -0.4(4) . . . . ?

_olex2_exptl_crystal_mounting_method 
'Glued onto a glass fibre using epoxy adhesive'
_olex2_submission_original_sample_id 13HM087
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_325K
_database_code_depnum_ccdc_archive 'CCDC 1856783'
_audit_update_record             
;
2018-07-19 deposited with the CCDC.
2018-10-09 downloaded from the CCDC.
;
_audit_creation_date             2017-06-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C26 H20 Fe N14 Se2'
_chemical_formula_sum            'C26 H20 Fe N14 Se2'
_chemical_formula_weight         742.33
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.6327(5)
_cell_length_b                   10.2367(6)
_cell_length_c                   16.6049(10)
_cell_angle_alpha                90
_cell_angle_beta                 93.4981(11)
_cell_angle_gamma                90
_cell_volume                     1464.65(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3022
_cell_measurement_temperature    325(2)
_cell_measurement_theta_max      25.02
_cell_measurement_theta_min      2.34
_shelx_estimated_absorpt_T_max   0.642
_shelx_estimated_absorpt_T_min   0.505
_exptl_absorpt_coefficient_mu    3.045
_exptl_absorpt_correction_T_max  0.6474
_exptl_absorpt_correction_T_min  0.5048
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction. 
wR2(int) was 0.0683 before and 0.0437 after correction. The Ratio of 
minimum to maximum transmission is 0.7797. The λ/2 correction factor 
is 0.0015.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.683
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             736
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 1.00 0.00 0.105
0.00 -1.00 0.00 0.105
1.00 0.00 1.00 0.130
-1.00 0.00 1.00 0.130
0.00 0.00 -1.00 0.080
0.00 0.00 1.00 0.080
-1.00 0.00 -1.00 0.130
1.00 0.00 -1.00 0.130

_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_av_unetI/netI     0.0394
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            8669
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.367
_diffrn_reflns_theta_min         2.338
_diffrn_ambient_temperature      325(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker SMART CCD 1K area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 1K area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2099
_reflns_number_total             2992
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker Apex suite'
_computing_data_collection       'Bruker Apex suite'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.872
_refine_diff_density_min         -0.614
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         2992
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0720
_refine_ls_R_factor_gt           0.0406
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0378P)²+1.4658P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0894
_refine_ls_wR_factor_ref         0.1041
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C10(H10), C11(H11), C12(H12), C13(H13)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
Se1 Se 0.26050(5) 0.72960(5) 0.25454(3) 0.06886(19) Uani 1 1 d . . . . .
Fe1 Fe 0.5000 0.5000 0.5000 0.0406(2) Uani 1 2 d S T P . .
N1 N 0.3928(4) 0.5699(4) 0.3888(2) 0.0561(9) Uani 1 1 d . . . . .
N2 N 0.7178(3) 0.6028(3) 0.4752(2) 0.0472(8) Uani 1 1 d . . . . .
N3 N 0.4751(3) 0.6906(3) 0.5481(2) 0.0484(8) Uani 1 1 d . . . . .
N4 N 0.3582(3) 0.7571(3) 0.5814(2) 0.0455(8) Uani 1 1 d . . . . .
N5 N 0.5638(3) 0.8834(3) 0.57924(19) 0.0449(7) Uani 1 1 d . . . . .
N6 N 0.6711(4) 0.9885(4) 0.5924(3) 0.0591(10) Uani 1 1 d . . . . .
H6A H 0.729(5) 0.969(4) 0.643(3) 0.071 Uiso 1 1 d R . . . .
H6B H 0.612(5) 1.056(5) 0.604(3) 0.071 Uiso 1 1 d R . . . .
N7 N 0.3897(4) 1.0925(3) 0.6479(2) 0.0534(8) Uani 1 1 d . . . . .
C1 C 0.3400(4) 0.6313(4) 0.3359(3) 0.0470(9) Uani 1 1 d . . . . .
C2 C 0.8323(5) 0.5523(4) 0.4347(3) 0.0581(11) Uani 1 1 d . . . . .
H2 H 0.8185 0.4703 0.4113 0.070 Uiso 1 1 calc R . . . .
C3 C 0.9707(5) 0.6174(5) 0.4263(3) 0.0672(13) Uani 1 1 d . . . . .
H3 H 1.0478 0.5809 0.3967 0.081 Uiso 1 1 calc R . . . .
C4 C 0.9920(5) 0.7369(5) 0.4627(3) 0.0704(14) Uani 1 1 d . . . . .
H4 H 1.0852 0.7813 0.4590 0.084 Uiso 1 1 calc R . . . .
C5 C 0.8750(4) 0.7908(5) 0.5045(3) 0.0592(11) Uani 1 1 d . . . . .
H5 H 0.8881 0.8717 0.5296 0.071 Uiso 1 1 calc R . . . .
C6 C 0.7384(4) 0.7227(4) 0.5085(2) 0.0455(9) Uani 1 1 d . . . . .
C7 C 0.5983(4) 0.7667(4) 0.5459(2) 0.0440(9) Uani 1 1 d . . . . .
C8 C 0.4131(4) 0.8730(4) 0.6007(2) 0.0431(9) Uani 1 1 d . . . . .
C9 C 0.3242(4) 0.9748(3) 0.6404(2) 0.0458(9) Uani 1 1 d . . . . .
C10 C 0.3119(5) 1.1828(4) 0.6865(3) 0.0619(12) Uani 1 1 d . . . . .
H10 H 0.3561 1.2652 0.6931 0.074 Uiso 1 1 calc R . . . .
C11 C 0.1685(5) 1.1611(4) 0.7174(3) 0.0601(11) Uani 1 1 d . . . . .
H11 H 0.1193 1.2268 0.7449 0.072 Uiso 1 1 calc R . . . .
C12 C 0.1010(5) 1.0410(4) 0.7066(3) 0.0592(11) Uani 1 1 d . . . . .
H12 H 0.0035 1.0245 0.7253 0.071 Uiso 1 1 calc R . . . .
C13 C 0.1805(5) 0.9435(4) 0.6672(3) 0.0538(10) Uani 1 1 d . . . . .
H13 H 0.1382 0.8606 0.6593 0.065 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Se1 C1 1.788(4) . ?
Fe1 N1 2.137(4) . ?
Fe1 N1 2.137(4) 3_666 ?
Fe1 N2 2.215(3) . ?
Fe1 N2 2.215(3) 3_666 ?
Fe1 N3 2.124(3) 3_666 ?
Fe1 N3 2.124(3) . ?
N1 C1 1.151(5) . ?
N2 C2 1.333(5) . ?
N2 C6 1.353(5) . ?
N3 N4 1.362(4) . ?
N3 C7 1.321(4) . ?
N4 C8 1.310(4) . ?
N5 N6 1.428(4) . ?
N5 C7 1.357(5) . ?
N5 C8 1.373(5) . ?
N6 H6A 0.97(5) . ?
N6 H6B 0.89(5) . ?
N7 C9 1.333(5) . ?
N7 C10 1.330(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.383(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.371(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.376(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.375(5) . ?
C6 C7 1.464(5) . ?
C8 C9 1.474(5) . ?
C9 C13 1.382(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.387(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.367(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.397(6) . ?
C13 H13 0.9300 . ?

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 N2 90.48(12) . . ?
N1 Fe1 N2 90.48(12) 3_666 3_666 ?
N1 Fe1 N2 89.52(12) . 3_666 ?
N1 Fe1 N2 89.52(12) 3_666 . ?
N2 Fe1 N2 180.0 . 3_666 ?
N3 Fe1 N1 88.21(13) 3_666 3_666 ?
N3 Fe1 N1 91.79(13) 3_666 . ?
N3 Fe1 N1 88.21(13) . . ?
N3 Fe1 N1 91.79(13) . 3_666 ?
N3 Fe1 N2 74.91(11) . . ?
N3 Fe1 N2 105.09(11) 3_666 . ?
N3 Fe1 N2 105.09(11) . 3_666 ?
N3 Fe1 N2 74.91(11) 3_666 3_666 ?
N3 Fe1 N3 180.0 . 3_666 ?
C1 N1 Fe1 166.4(4) . . ?
C2 N2 Fe1 125.0(3) . . ?
C2 N2 C6 118.3(3) . . ?
C6 N2 Fe1 116.6(2) . . ?
N4 N3 Fe1 134.9(2) . . ?
C7 N3 Fe1 115.6(2) . . ?
C7 N3 N4 109.5(3) . . ?
C8 N4 N3 106.6(3) . . ?
C7 N5 N6 124.7(3) . . ?
C7 N5 C8 105.8(3) . . ?
C8 N5 N6 129.4(3) . . ?
N5 N6 H6A 106(3) . . ?
N5 N6 H6B 104(3) . . ?
H6A N6 H6B 105(4) . . ?
C10 N7 C9 116.7(4) . . ?
N1 C1 Se1 178.8(4) . . ?
N2 C2 H2 118.8 . . ?
N2 C2 C3 122.4(4) . . ?
C3 C2 H2 118.8 . . ?
C2 C3 H3 120.7 . . ?
C4 C3 C2 118.6(4) . . ?
C4 C3 H3 120.7 . . ?
C3 C4 H4 120.1 . . ?
C3 C4 C5 119.8(4) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 120.7 . . ?
C6 C5 C4 118.6(4) . . ?
C6 C5 H5 120.7 . . ?
N2 C6 C5 122.1(4) . . ?
N2 C6 C7 111.2(3) . . ?
C5 C6 C7 126.7(4) . . ?
N3 C7 N5 108.1(3) . . ?
N3 C7 C6 121.2(3) . . ?
N5 C7 C6 130.7(3) . . ?
N4 C8 N5 109.9(3) . . ?
N4 C8 C9 124.0(3) . . ?
N5 C8 C9 126.0(3) . . ?
N7 C9 C8 116.8(3) . . ?
N7 C9 C13 124.3(4) . . ?
C13 C9 C8 118.8(3) . . ?
N7 C10 H10 118.1 . . ?
N7 C10 C11 123.8(4) . . ?
C11 C10 H10 118.1 . . ?
C10 C11 H11 120.7 . . ?
C12 C11 C10 118.6(4) . . ?
C12 C11 H11 120.7 . . ?
C11 C12 H12 120.5 . . ?
C11 C12 C13 119.1(4) . . ?
C13 C12 H12 120.5 . . ?
C9 C13 C12 117.5(4) . . ?
C9 C13 H13 121.2 . . ?
C12 C13 H13 121.2 . . ?

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
N6 H6A Se1 0.97(5) 2.75(5) 3.547(4) 139(3) 4_676
N6 H6B N7 0.89(5) 2.13(5) 2.856(5) 139(4) .
C2 H2 N4 0.93 2.79 3.571(5) 142.3 3_666

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
Fe1 N2 C2 C3 -175.0(3) . . . . ?
Fe1 N2 C6 C5 173.3(3) . . . . ?
Fe1 N2 C6 C7 -7.9(4) . . . . ?
Fe1 N3 N4 C8 179.5(3) . . . . ?
Fe1 N3 C7 N5 -179.5(2) . . . . ?
Fe1 N3 C7 C6 3.1(5) . . . . ?
N2 C2 C3 C4 1.6(7) . . . . ?
N2 C6 C7 N3 3.3(5) . . . . ?
N2 C6 C7 N5 -173.5(4) . . . . ?
N3 N4 C8 N5 0.9(4) . . . . ?
N3 N4 C8 C9 -178.4(3) . . . . ?
N4 N3 C7 N5 1.1(4) . . . . ?
N4 N3 C7 C6 -176.3(3) . . . . ?
N4 C8 C9 N7 -172.6(4) . . . . ?
N4 C8 C9 C13 7.4(6) . . . . ?
N5 C8 C9 N7 8.1(6) . . . . ?
N5 C8 C9 C13 -171.9(4) . . . . ?
N6 N5 C7 N3 175.8(3) . . . . ?
N6 N5 C7 C6 -7.1(6) . . . . ?
N6 N5 C8 N4 -176.4(4) . . . . ?
N6 N5 C8 C9 2.9(6) . . . . ?
N7 C9 C13 C12 -1.8(6) . . . . ?
N7 C10 C11 C12 -1.3(7) . . . . ?
C2 N2 C6 C5 -2.6(6) . . . . ?
C2 N2 C6 C7 176.2(3) . . . . ?
C2 C3 C4 C5 -1.7(7) . . . . ?
C3 C4 C5 C6 -0.2(7) . . . . ?
C4 C5 C6 N2 2.4(6) . . . . ?
C4 C5 C6 C7 -176.2(4) . . . . ?
C5 C6 C7 N3 -178.0(4) . . . . ?
C5 C6 C7 N5 5.3(7) . . . . ?
C6 N2 C2 C3 0.6(6) . . . . ?
C7 N3 N4 C8 -1.2(4) . . . . ?
C7 N5 C8 N4 -0.2(4) . . . . ?
C7 N5 C8 C9 179.1(3) . . . . ?
C8 N5 C7 N3 -0.6(4) . . . . ?
C8 N5 C7 C6 176.5(4) . . . . ?
C8 C9 C13 C12 178.2(4) . . . . ?
C9 N7 C10 C11 -0.9(7) . . . . ?
C10 N7 C9 C8 -177.5(4) . . . . ?
C10 N7 C9 C13 2.5(6) . . . . ?
C10 C11 C12 C13 1.9(7) . . . . ?
C11 C12 C13 C9 -0.6(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_300K
_database_code_depnum_ccdc_archive 'CCDC 1862063'
_audit_update_record             
;
2018-08-14 deposited with the CCDC.
2018-10-09 downloaded from the CCDC.
;
_audit_creation_date             2018-08-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            '[Fe(abpt)2(NCSe)2] polymorph A'
_chemical_name_systematic        
bis(4-amino-3,5-bis(pyridin-2-yl)-1,2,4-triazole)-bis(isoselenocyanato)-iron(II)
_chemical_formula_moiety         'C26 H20 Fe N14 Se2'
_chemical_formula_sum            'C26 H20 Fe N14 Se2'
_chemical_formula_weight         742.33
_chemical_melting_point          ?
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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.6181(4)
_cell_length_b                   10.2163(4)
_cell_length_c                   16.5785(7)
_cell_angle_alpha                90
_cell_angle_beta                 93.4701(9)
_cell_angle_gamma                90
_cell_volume                     1456.98(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4473
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      26.111
_cell_measurement_theta_min      2.343
_shelx_estimated_absorpt_T_max   0.640
_shelx_estimated_absorpt_T_min   0.503
_exptl_absorpt_coefficient_mu    3.061
_exptl_absorpt_correction_T_max  0.6431
_exptl_absorpt_correction_T_min  0.5068
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
'SADABS-2012/1 (Bruker,2012) was used for absorption correction (numerical with multi-scan). wR2(int) was 0.0717 before and 0.0476 after correction. The Ratio of minimum to maximum transmission is 0.7881. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.692
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             736
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 1.00 0.00 0.105
0.00 -1.00 0.00 0.105
1.00 0.00 1.00 0.130
-1.00 0.00 1.00 0.130
0.00 0.00 -1.00 0.080
0.00 0.00 1.00 0.080
-1.00 0.00 -1.00 0.130
1.00 0.00 -1.00 0.130

_exptl_crystal_preparation       
'Slow diffusion of abpt ligand in methanol solution into 1:1 methanol:water Fe2+/2(NCSe-) solution'
_exptl_crystal_recrystallization_method 'water/methanol slow diffusion'
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11766
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.364
_diffrn_reflns_theta_min         2.343
_diffrn_ambient_temperature      300(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker SMART CCD 1K area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 1K area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2284
_reflns_number_total             2977
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v6.45A (Bruker, 2003)'
_computing_data_collection       'SMART v5.049 (Bruker, 1999)'
_computing_data_reduction        'SAINT v6.45A (Bruker, 2003)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS-1997 (Sheldrick, 2008)'
_refine_diff_density_max         0.896
_refine_diff_density_min         -0.603
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         2977
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_gt           0.0377
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0351P)²+1.3241P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0849
_refine_ls_wR_factor_ref         0.0930
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C10(H10), C11(H11), C12(H12), C13(H13)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
Se1 Se 0.26101(5) 0.72953(4) 0.25403(2) 0.06325(16) Uani 1 1 d . . . . .
Fe1 Fe 0.500000 0.500000 0.500000 0.03695(17) Uani 1 2 d S T P . .
N1 N 0.3931(3) 0.5703(3) 0.38893(19) 0.0520(7) Uani 1 1 d . . . . .
N2 N 0.7175(3) 0.6023(3) 0.47502(16) 0.0433(6) Uani 1 1 d . . . . .
N3 N 0.4750(3) 0.6907(3) 0.54778(17) 0.0450(7) Uani 1 1 d . . . . .
N4 N 0.3583(3) 0.7574(2) 0.58116(17) 0.0426(7) Uani 1 1 d . . . . .
N5 N 0.5645(3) 0.8840(3) 0.57903(16) 0.0422(6) Uani 1 1 d . . . . .
N6 N 0.6718(4) 0.9889(3) 0.5920(2) 0.0546(8) Uani 1 1 d . . . . .
H6A H 0.724(5) 0.965(4) 0.646(3) 0.066 Uiso 1 1 d R . . . .
H6B H 0.617(5) 1.054(4) 0.603(2) 0.066 Uiso 1 1 d R . . . .
N7 N 0.3894(3) 1.0931(3) 0.64762(18) 0.0499(7) Uani 1 1 d . . . . .
C1 C 0.3402(4) 0.6317(3) 0.3358(2) 0.0440(8) Uani 1 1 d . . . . .
C2 C 0.8321(4) 0.5515(4) 0.4344(2) 0.0541(9) Uani 1 1 d . . . . .
H2 H 0.817911 0.469484 0.410803 0.065 Uiso 1 1 calc R . . . .
C3 C 0.9711(4) 0.6162(4) 0.4261(3) 0.0636(11) Uani 1 1 d . . . . .
H3 H 1.048389 0.579023 0.396651 0.076 Uiso 1 1 calc R . . . .
C4 C 0.9929(4) 0.7362(4) 0.4621(3) 0.0641(11) Uani 1 1 d . . . . .
H4 H 1.086141 0.780743 0.457946 0.077 Uiso 1 1 calc R . . . .
C5 C 0.8760(4) 0.7906(4) 0.5044(2) 0.0545(9) Uani 1 1 d . . . . .
H5 H 0.889282 0.871478 0.529601 0.065 Uiso 1 1 calc R . . . .
C6 C 0.7383(4) 0.7216(3) 0.5084(2) 0.0435(8) Uani 1 1 d . . . . .
C7 C 0.5981(4) 0.7666(3) 0.5458(2) 0.0408(7) Uani 1 1 d . . . . .
C8 C 0.4131(4) 0.8737(3) 0.60043(19) 0.0400(7) Uani 1 1 d . . . . .
C9 C 0.3241(4) 0.9751(3) 0.6403(2) 0.0423(8) Uani 1 1 d . . . . .
C10 C 0.3122(4) 1.1841(4) 0.6864(2) 0.0567(10) Uani 1 1 d . . . . .
H10 H 0.356889 1.266569 0.693185 0.068 Uiso 1 1 calc R . . . .
C11 C 0.1684(4) 1.1620(4) 0.7174(2) 0.0543(9) Uani 1 1 d . . . . .
H11 H 0.119139 1.227851 0.744890 0.065 Uiso 1 1 calc R . . . .
C12 C 0.1005(5) 1.0420(4) 0.7068(2) 0.0554(9) Uani 1 1 d . . . . .
H12 H 0.002928 1.025627 0.725657 0.067 Uiso 1 1 calc R . . . .
C13 C 0.1798(4) 0.9442(4) 0.6670(2) 0.0499(8) Uani 1 1 d . . . . .
H13 H 0.136932 0.861387 0.658854 0.060 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Se1 C1 1.786(4) . ?
Fe1 N1 2.133(3) . ?
Fe1 N1 2.133(3) 3_666 ?
Fe1 N2 2.207(3) 3_666 ?
Fe1 N2 2.207(3) . ?
Fe1 N3 2.119(3) 3_666 ?
Fe1 N3 2.119(3) . ?
N1 C1 1.153(4) . ?
N2 C2 1.333(4) . ?
N2 C6 1.346(4) . ?
N3 N4 1.360(4) . ?
N3 C7 1.316(4) . ?
N4 C8 1.311(4) . ?
N5 N6 1.424(4) . ?
N5 C7 1.358(4) . ?
N5 C8 1.377(4) . ?
N6 H6A 1.00(4) . ?
N6 H6B 0.84(4) . ?
N7 C9 1.333(4) . ?
N7 C10 1.331(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.383(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.371(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.379(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.385(5) . ?
C6 C7 1.466(5) . ?
C8 C9 1.469(5) . ?
C9 C13 1.382(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.388(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.365(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.398(5) . ?
C13 H13 0.9300 . ?

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 N2 89.67(10) . 3_666 ?
N1 Fe1 N2 89.67(10) 3_666 . ?
N1 Fe1 N2 90.33(10) . . ?
N1 Fe1 N2 90.33(10) 3_666 3_666 ?
N2 Fe1 N2 180.0 3_666 . ?
N3 Fe1 N1 87.97(11) 3_666 3_666 ?
N3 Fe1 N1 92.03(11) 3_666 . ?
N3 Fe1 N1 87.97(11) . . ?
N3 Fe1 N1 92.03(11) . 3_666 ?
N3 Fe1 N2 104.98(10) . 3_666 ?
N3 Fe1 N2 75.02(10) 3_666 3_666 ?
N3 Fe1 N2 75.02(10) . . ?
N3 Fe1 N2 104.98(10) 3_666 . ?
N3 Fe1 N3 180.0 . 3_666 ?
C1 N1 Fe1 166.7(3) . . ?
C2 N2 Fe1 125.0(2) . . ?
C2 N2 C6 118.4(3) . . ?
C6 N2 Fe1 116.4(2) . . ?
N4 N3 Fe1 135.0(2) . . ?
C7 N3 Fe1 115.6(2) . . ?
C7 N3 N4 109.4(3) . . ?
C8 N4 N3 106.8(3) . . ?
C7 N5 N6 125.0(3) . . ?
C7 N5 C8 105.4(3) . . ?
C8 N5 N6 129.5(3) . . ?
N5 N6 H6A 101(2) . . ?
N5 N6 H6B 105(3) . . ?
H6A N6 H6B 103(4) . . ?
C10 N7 C9 117.1(3) . . ?
N1 C1 Se1 178.8(3) . . ?
N2 C2 H2 118.7 . . ?
N2 C2 C3 122.5(4) . . ?
C3 C2 H2 118.7 . . ?
C2 C3 H3 120.7 . . ?
C4 C3 C2 118.7(4) . . ?
C4 C3 H3 120.7 . . ?
C3 C4 H4 120.1 . . ?
C3 C4 C5 119.8(4) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 120.9 . . ?
C4 C5 C6 118.2(4) . . ?
C6 C5 H5 120.9 . . ?
N2 C6 C5 122.3(3) . . ?
N2 C6 C7 111.4(3) . . ?
C5 C6 C7 126.2(3) . . ?
N3 C7 N5 108.6(3) . . ?
N3 C7 C6 120.8(3) . . ?
N5 C7 C6 130.6(3) . . ?
N4 C8 N5 109.8(3) . . ?
N4 C8 C9 124.0(3) . . ?
N5 C8 C9 126.2(3) . . ?
N7 C9 C8 116.7(3) . . ?
N7 C9 C13 124.1(3) . . ?
C13 C9 C8 119.2(3) . . ?
N7 C10 H10 118.4 . . ?
N7 C10 C11 123.2(3) . . ?
C11 C10 H10 118.4 . . ?
C10 C11 H11 120.5 . . ?
C12 C11 C10 119.0(3) . . ?
C12 C11 H11 120.5 . . ?
C11 C12 H12 120.5 . . ?
C11 C12 C13 119.0(4) . . ?
C13 C12 H12 120.5 . . ?
C9 C13 C12 117.6(3) . . ?
C9 C13 H13 121.2 . . ?
C12 C13 H13 121.2 . . ?

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
_geom_hbond_publ_flag
N6 H6A Se1 1.00(4) 2.68(4) 3.541(4) 144(3) 4_676 yes
N6 H6B N7 0.84(4) 2.18(4) 2.860(4) 138(4) . yes
C2 H2 N4 0.93 2.78 3.559(5) 142.2 3_666 yes

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
Fe1 N2 C2 C3 -174.7(3) . . . . ?
Fe1 N2 C6 C5 173.3(3) . . . . ?
Fe1 N2 C6 C7 -8.2(3) . . . . ?
Fe1 N3 N4 C8 179.4(2) . . . . ?
Fe1 N3 C7 N5 -179.4(2) . . . . ?
Fe1 N3 C7 C6 3.3(4) . . . . ?
N2 C2 C3 C4 1.1(6) . . . . ?
N2 C6 C7 N3 3.4(4) . . . . ?
N2 C6 C7 N5 -173.2(3) . . . . ?
N3 N4 C8 N5 0.7(4) . . . . ?
N3 N4 C8 C9 -178.3(3) . . . . ?
N4 N3 C7 N5 0.9(4) . . . . ?
N4 N3 C7 C6 -176.4(3) . . . . ?
N4 C8 C9 N7 -172.6(3) . . . . ?
N4 C8 C9 C13 6.8(5) . . . . ?
N5 C8 C9 N7 8.7(5) . . . . ?
N5 C8 C9 C13 -171.9(3) . . . . ?
N6 N5 C7 N3 176.1(3) . . . . ?
N6 N5 C7 C6 -7.0(5) . . . . ?
N6 N5 C8 N4 -176.4(3) . . . . ?
N6 N5 C8 C9 2.5(5) . . . . ?
N7 C9 C13 C12 -2.5(5) . . . . ?
N7 C10 C11 C12 -1.0(6) . . . . ?
C2 N2 C6 C5 -2.4(5) . . . . ?
C2 N2 C6 C7 176.1(3) . . . . ?
C2 C3 C4 C5 -1.0(6) . . . . ?
C3 C4 C5 C6 -0.7(6) . . . . ?
C4 C5 C6 N2 2.4(5) . . . . ?
C4 C5 C6 C7 -175.8(3) . . . . ?
C5 C6 C7 N3 -178.2(3) . . . . ?
C5 C6 C7 N5 5.2(6) . . . . ?
C6 N2 C2 C3 0.6(5) . . . . ?
C7 N3 N4 C8 -1.0(4) . . . . ?
C7 N5 C8 N4 -0.2(4) . . . . ?
C7 N5 C8 C9 178.8(3) . . . . ?
C8 N5 C7 N3 -0.4(3) . . . . ?
C8 N5 C7 C6 176.5(3) . . . . ?
C8 C9 C13 C12 178.2(3) . . . . ?
C9 N7 C10 C11 -1.4(5) . . . . ?
C10 N7 C9 C8 -177.5(3) . . . . ?
C10 N7 C9 C13 3.2(5) . . . . ?
C10 C11 C12 C13 1.7(6) . . . . ?
C11 C12 C13 C9 -0.1(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_150K
_database_code_depnum_ccdc_archive 'CCDC 1856787'
_audit_update_record             
;
2018-07-19 deposited with the CCDC.
2018-10-09 downloaded from the CCDC.
;
_audit_creation_date             2017-06-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C26 H20 Fe N14 Se2'
_chemical_formula_sum            'C26 H20 Fe N14 Se2'
_chemical_formula_weight         742.33
_chemical_melting_point          ?
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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.4649(4)
_cell_length_b                   9.9787(5)
_cell_length_c                   16.3697(8)
_cell_angle_alpha                90
_cell_angle_beta                 93.0951(9)
_cell_angle_gamma                90
_cell_volume                     1380.71(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5681
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.23
_cell_measurement_theta_min      2.39
_shelx_estimated_absorpt_T_max   0.626
_shelx_estimated_absorpt_T_min   0.487
_exptl_absorpt_coefficient_mu    3.230
_exptl_absorpt_correction_T_max  0.6288
_exptl_absorpt_correction_T_min  0.4866
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction (numerical 
with multi-scan). wR2(int) was 0.0691 before and 0.0454 after correction. 
The Ratio of minimum to maximum transmission is 0.7739. The λ/2 correction 
factor is 0.0015.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.786
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             736
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 1.00 0.00 0.105
0.00 -1.00 0.00 0.105
1.00 0.00 1.00 0.130
-1.00 0.00 1.00 0.130
0.00 0.00 -1.00 0.080
0.00 0.00 1.00 0.080
-1.00 0.00 -1.00 0.130
1.00 0.00 -1.00 0.130

_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9538
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.874
_diffrn_reflns_theta_min         2.391
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker SMART CCD 1K area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 1K area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2859
_reflns_number_total             3282
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v6.45A (Bruker, 2003)'
_computing_data_collection       'SMART v5.049 (Bruker, 1999)'
_computing_data_reduction        'SAINT v6.45A (Bruker, 2003)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.726
_refine_diff_density_min         -0.690
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         3282
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0325
_refine_ls_restrained_S_all      1.079
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0216P)²+1.5841P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0671
_refine_ls_wR_factor_ref         0.0702
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C10(H10), C11(H11), C12(H12), C13(H13)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
Se1 Se 0.26290(3) 0.72395(3) 0.25712(2) 0.02795(9) Uani 1 1 d . . . . .
Fe1 Fe 0.5000 0.5000 0.5000 0.01549(11) Uani 1 2 d S T P . .
N1 N 0.4017(2) 0.5711(2) 0.39854(13) 0.0195(4) Uani 1 1 d . . . . .
N2 N 0.7079(2) 0.5828(2) 0.47352(13) 0.0190(4) Uani 1 1 d . . . . .
N3 N 0.4764(2) 0.6778(2) 0.54808(13) 0.0198(4) Uani 1 1 d . . . . .
N4 N 0.3571(2) 0.74830(19) 0.58014(13) 0.0189(4) Uani 1 1 d . . . . .
N5 N 0.5676(2) 0.8771(2) 0.57818(13) 0.0199(4) Uani 1 1 d . . . . .
N6 N 0.6775(3) 0.9846(2) 0.59019(15) 0.0257(5) Uani 1 1 d . . . . .
H6A H 0.733(3) 0.964(3) 0.643(2) 0.031 Uiso 1 1 d R . . . .
H6B H 0.620(3) 1.058(3) 0.6056(19) 0.031 Uiso 1 1 d R . . . .
N7 N 0.3908(2) 1.0941(2) 0.64499(14) 0.0230(5) Uani 1 1 d . . . . .
C1 C 0.3458(3) 0.6288(2) 0.34305(16) 0.0199(5) Uani 1 1 d . . . . .
C2 C 0.8181(3) 0.5287(3) 0.42788(16) 0.0233(5) Uani 1 1 d . . . . .
H2 H 0.7971 0.4443 0.4028 0.028 Uiso 1 1 calc R . . . .
C3 C 0.9619(3) 0.5908(3) 0.41572(17) 0.0260(6) Uani 1 1 d . . . . .
H3 H 1.0362 0.5502 0.3820 0.031 Uiso 1 1 calc R . . . .
C4 C 0.9956(3) 0.7121(3) 0.45325(17) 0.0275(6) Uani 1 1 d . . . . .
H4 H 1.0947 0.7546 0.4473 0.033 Uiso 1 1 calc R . . . .
C5 C 0.8826(3) 0.7708(3) 0.49974(17) 0.0249(5) Uani 1 1 d . . . . .
H5 H 0.9026 0.8544 0.5261 0.030 Uiso 1 1 calc R . . . .
C6 C 0.7401(3) 0.7055(2) 0.50704(15) 0.0208(5) Uani 1 1 d . . . . .
C7 C 0.6029(3) 0.7558(2) 0.54635(15) 0.0200(5) Uani 1 1 d . . . . .
C8 C 0.4135(3) 0.8681(2) 0.59877(15) 0.0198(5) Uani 1 1 d . . . . .
C9 C 0.3226(3) 0.9732(2) 0.63801(16) 0.0214(5) Uani 1 1 d . . . . .
C10 C 0.3119(3) 1.1882(3) 0.68479(17) 0.0262(6) Uani 1 1 d . . . . .
H10 H 0.3589 1.2742 0.6915 0.031 Uiso 1 1 calc R . . . .
C11 C 0.1659(3) 1.1669(3) 0.71662(16) 0.0238(5) Uani 1 1 d . . . . .
H11 H 0.1154 1.2364 0.7451 0.029 Uiso 1 1 calc R . . . .
C12 C 0.0946(3) 1.0430(3) 0.70639(16) 0.0252(5) Uani 1 1 d . . . . .
H12 H -0.0071 1.0265 0.7262 0.030 Uiso 1 1 calc R . . . .
C13 C 0.1753(3) 0.9426(3) 0.66628(16) 0.0237(5) Uani 1 1 d . . . . .
H13 H 0.1306 0.8559 0.6586 0.028 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Se1 C1 1.807(3) . ?
Fe1 N1 1.951(2) 3_666 ?
Fe1 N1 1.950(2) . ?
Fe1 N2 2.0125(19) 3_666 ?
Fe1 N2 2.0125(19) . ?
Fe1 N3 1.955(2) 3_666 ?
Fe1 N3 1.955(2) . ?
N1 C1 1.155(3) . ?
N2 C2 1.340(3) . ?
N2 C6 1.364(3) . ?
N3 N4 1.359(3) . ?
N3 C7 1.325(3) . ?
N4 C8 1.317(3) . ?
N5 N6 1.426(3) . ?
N5 C7 1.357(3) . ?
N5 C8 1.368(3) . ?
N6 H6A 0.99(3) . ?
N6 H6B 0.92(3) . ?
N7 C9 1.339(3) . ?
N7 C10 1.342(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.390(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.380(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.384(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.381(3) . ?
C6 C7 1.448(3) . ?
C8 C9 1.469(3) . ?
C9 C13 1.387(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.383(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.382(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.396(4) . ?
C13 H13 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(7) . 3_666 ?
N1 Fe1 N2 89.71(8) 3_666 . ?
N1 Fe1 N2 90.29(8) 3_666 3_666 ?
N1 Fe1 N2 90.29(8) . . ?
N1 Fe1 N2 89.71(8) . 3_666 ?
N1 Fe1 N3 87.98(9) . . ?
N1 Fe1 N3 87.98(8) 3_666 3_666 ?
N1 Fe1 N3 92.02(9) 3_666 . ?
N1 Fe1 N3 92.02(9) . 3_666 ?
N2 Fe1 N2 180.0 3_666 . ?
N3 Fe1 N2 79.85(8) 3_666 3_666 ?
N3 Fe1 N2 100.15(8) . 3_666 ?
N3 Fe1 N2 100.15(8) 3_666 . ?
N3 Fe1 N2 79.85(8) . . ?
N3 Fe1 N3 180.0 . 3_666 ?
C1 N1 Fe1 171.4(2) . . ?
C2 N2 Fe1 126.72(17) . . ?
C2 N2 C6 117.1(2) . . ?
C6 N2 Fe1 116.13(16) . . ?
N4 N3 Fe1 135.99(16) . . ?
C7 N3 Fe1 115.11(16) . . ?
C7 N3 N4 108.8(2) . . ?
C8 N4 N3 106.98(19) . . ?
C7 N5 N6 124.6(2) . . ?
C7 N5 C8 105.6(2) . . ?
C8 N5 N6 129.7(2) . . ?
N5 N6 H6A 104.0(17) . . ?
N5 N6 H6B 106.4(19) . . ?
H6A N6 H6B 99(3) . . ?
C9 N7 C10 116.6(2) . . ?
N1 C1 Se1 178.0(2) . . ?
N2 C2 H2 118.6 . . ?
N2 C2 C3 122.8(2) . . ?
C3 C2 H2 118.6 . . ?
C2 C3 H3 120.4 . . ?
C4 C3 C2 119.3(2) . . ?
C4 C3 H3 120.4 . . ?
C3 C4 H4 120.5 . . ?
C3 C4 C5 118.9(2) . . ?
C5 C4 H4 120.5 . . ?
C4 C5 H5 120.6 . . ?
C6 C5 C4 118.7(2) . . ?
C6 C5 H5 120.6 . . ?
N2 C6 C5 123.1(2) . . ?
N2 C6 C7 110.0(2) . . ?
C5 C6 C7 126.9(2) . . ?
N3 C7 N5 108.7(2) . . ?
N3 C7 C6 118.3(2) . . ?
N5 C7 C6 132.7(2) . . ?
N4 C8 N5 109.9(2) . . ?
N4 C8 C9 123.9(2) . . ?
N5 C8 C9 126.1(2) . . ?
N7 C9 C8 116.5(2) . . ?
N7 C9 C13 124.1(2) . . ?
C13 C9 C8 119.3(2) . . ?
N7 C10 H10 118.2 . . ?
N7 C10 C11 123.6(2) . . ?
C11 C10 H10 118.2 . . ?
C10 C11 H11 120.5 . . ?
C12 C11 C10 119.0(2) . . ?
C12 C11 H11 120.5 . . ?
C11 C12 H12 120.7 . . ?
C11 C12 C13 118.5(2) . . ?
C13 C12 H12 120.7 . . ?
C9 C13 C12 118.0(2) . . ?
C9 C13 H13 121.0 . . ?
C12 C13 H13 121.0 . . ?

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
N6 H6A Se1 0.99(3) 2.65(3) 3.479(3) 142(2) 4_676
N6 H6B N7 0.92(3) 2.11(3) 2.850(3) 137(3) .
C2 H2 N4 0.95 2.35 3.136(3) 140.0 3_666

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
Fe1 N2 C2 C3 -177.06(19) . . . . ?
Fe1 N2 C6 C5 175.0(2) . . . . ?
Fe1 N2 C6 C7 -7.6(3) . . . . ?
Fe1 N3 N4 C8 -176.51(19) . . . . ?
Fe1 N3 C7 N5 177.35(15) . . . . ?
Fe1 N3 C7 C6 2.5(3) . . . . ?
N2 C2 C3 C4 1.4(4) . . . . ?
N2 C6 C7 N3 3.4(3) . . . . ?
N2 C6 C7 N5 -169.9(3) . . . . ?
N3 N4 C8 N5 0.8(3) . . . . ?
N3 N4 C8 C9 -177.6(2) . . . . ?
N4 N3 C7 N5 0.8(3) . . . . ?
N4 N3 C7 C6 -174.1(2) . . . . ?
N4 C8 C9 N7 -173.1(2) . . . . ?
N4 C8 C9 C13 7.8(4) . . . . ?
N5 C8 C9 N7 8.7(4) . . . . ?
N5 C8 C9 C13 -170.3(2) . . . . ?
N6 N5 C7 N3 176.5(2) . . . . ?
N6 N5 C7 C6 -9.6(4) . . . . ?
N6 N5 C8 N4 -176.9(2) . . . . ?
N6 N5 C8 C9 1.4(4) . . . . ?
N7 C9 C13 C12 -1.7(4) . . . . ?
N7 C10 C11 C12 -1.0(4) . . . . ?
C2 N2 C6 C5 -3.8(4) . . . . ?
C2 N2 C6 C7 173.6(2) . . . . ?
C2 C3 C4 C5 -2.2(4) . . . . ?
C3 C4 C5 C6 0.2(4) . . . . ?
C4 C5 C6 N2 3.0(4) . . . . ?
C4 C5 C6 C7 -173.9(2) . . . . ?
C5 C6 C7 N3 -179.3(2) . . . . ?
C5 C6 C7 N5 7.3(5) . . . . ?
C6 N2 C2 C3 1.6(4) . . . . ?
C7 N3 N4 C8 -1.0(3) . . . . ?
C7 N5 C8 N4 -0.4(3) . . . . ?
C7 N5 C8 C9 178.0(2) . . . . ?
C8 N5 C7 N3 -0.3(3) . . . . ?
C8 N5 C7 C6 173.6(3) . . . . ?
C8 C9 C13 C12 177.3(2) . . . . ?
C9 N7 C10 C11 -1.2(4) . . . . ?
C10 N7 C9 C8 -176.5(2) . . . . ?
C10 N7 C9 C13 2.6(4) . . . . ?
C10 C11 C12 C13 1.9(4) . . . . ?
C11 C12 C13 C9 -0.7(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_225K
_database_code_depnum_ccdc_archive 'CCDC 1856785'
_audit_update_record             
;
2018-07-19 deposited with the CCDC.
2018-10-09 downloaded from the CCDC.
;
_audit_creation_date             2017-06-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelxl_version_number           2013-4
_chemical_name_common            '[Fe(abpt)2(NCSe)2] polymorph A'
_chemical_name_systematic        
bis(4-amino-3,5-bis(pyridin-2-yl)-1,2,4-triazole)-bis(isoselenocyanato)-iron(II)
_chemical_formula_moiety         'C26 H20 Fe N14 Se2'
_chemical_formula_sum            'C26 H20 Fe N14 Se2'
_chemical_formula_weight         742.33
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.5401(5)
_cell_length_b                   10.0947(5)
_cell_length_c                   16.4597(9)
_cell_angle_alpha                90
_cell_angle_beta                 93.2083(10)
_cell_angle_gamma                90
_cell_volume                     1416.76(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4473
_cell_measurement_temperature    225(2)
_cell_measurement_theta_max      28.09
_cell_measurement_theta_min      2.37
_shelx_estimated_absorpt_T_max   0.633
_shelx_estimated_absorpt_T_min   0.495
_exptl_absorpt_coefficient_mu    3.147
_exptl_absorpt_correction_T_max  0.6374
_exptl_absorpt_correction_T_min  0.4880
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction (numerical 
with multi-scan). wR2(int) was 0.0731 before and 0.0481 after correction. 
The Ratio of minimum to maximum transmission is 0.7656. The λ/2 
correction factor is 0.0015.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.740
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             736
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 1.00 0.00 0.105
0.00 -1.00 0.00 0.105
1.00 0.00 1.00 0.130
-1.00 0.00 1.00 0.130
0.00 0.00 -1.00 0.080
0.00 0.00 1.00 0.080
-1.00 0.00 -1.00 0.130
1.00 0.00 -1.00 0.130

_exptl_crystal_preparation       
'Slow diffusion of abpt ligand in methanol solution into 1:1 methanol:water Fe2+/2(NCSe-) solution'
_exptl_crystal_recrystallization_method 'water/methanol slow diffusion'
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_av_unetI/netI     0.0390
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10118
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         28.273
_diffrn_reflns_theta_min         2.368
_diffrn_ambient_temperature      225(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker SMART CCD 1K area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 1K area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2756
_reflns_number_total             3517
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v6.45A (Bruker, 2003)'
_computing_data_collection       'SMART v5.049 (Bruker, 1999)'
_computing_data_reduction        'SAINT v6.45A (Bruker, 2003)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.790
_refine_diff_density_min         -0.629
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         3517
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0585
_refine_ls_R_factor_gt           0.0391
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0233P)²+1.4354P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0760
_refine_ls_wR_factor_ref         0.0821
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C10(H10), C11(H11), C12(H12), C13(H13)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
Se1 Se 0.26261(4) 0.72637(4) 0.25569(2) 0.04698(11) Uani 1 1 d . . . . .
Fe1 Fe 0.5000 0.5000 0.5000 0.02500(13) Uani 1 2 d S T P . .
N1 N 0.3979(3) 0.5709(3) 0.39427(16) 0.0366(6) Uani 1 1 d . . . . .
N2 N 0.7119(3) 0.5915(2) 0.47421(15) 0.0349(6) Uani 1 1 d . . . . .
N3 N 0.4757(3) 0.6832(2) 0.54802(15) 0.0341(5) Uani 1 1 d . . . . .
N4 N 0.3572(3) 0.7520(2) 0.58065(15) 0.0318(5) Uani 1 1 d . . . . .
N5 N 0.5651(3) 0.8800(2) 0.57852(14) 0.0325(5) Uani 1 1 d . . . . .
N6 N 0.6750(3) 0.9860(3) 0.59112(18) 0.0422(6) Uani 1 1 d . . . . .
H6A H 0.733(4) 0.969(3) 0.642(2) 0.051 Uiso 1 1 d R . . . .
H6B H 0.620(4) 1.054(4) 0.603(2) 0.051 Uiso 1 1 d R . . . .
N7 N 0.3900(3) 1.0934(2) 0.64605(16) 0.0379(6) Uani 1 1 d . . . . .
C1 C 0.3432(3) 0.6301(3) 0.33943(19) 0.0334(6) Uani 1 1 d . . . . .
C2 C 0.8238(3) 0.5383(3) 0.4305(2) 0.0430(8) Uani 1 1 d . . . . .
H2 H 0.8059 0.4561 0.4063 0.052 Uiso 1 1 calc R . . . .
C3 C 0.9648(4) 0.6015(4) 0.4201(2) 0.0510(9) Uani 1 1 d . . . . .
H3 H 1.0393 0.5631 0.3884 0.061 Uiso 1 1 calc R . . . .
C4 C 0.9940(3) 0.7220(4) 0.4572(2) 0.0533(9) Uani 1 1 d . . . . .
H4 H 1.0898 0.7643 0.4523 0.064 Uiso 1 1 calc R . . . .
C5 C 0.8788(3) 0.7800(4) 0.5020(2) 0.0456(8) Uani 1 1 d . . . . .
H5 H 0.8956 0.8614 0.5274 0.055 Uiso 1 1 calc R . . . .
C6 C 0.7386(3) 0.7128(3) 0.50771(18) 0.0348(6) Uani 1 1 d . . . . .
C7 C 0.6008(3) 0.7610(3) 0.54600(17) 0.0318(6) Uani 1 1 d . . . . .
C8 C 0.4129(3) 0.8703(3) 0.59977(17) 0.0316(6) Uani 1 1 d . . . . .
C9 C 0.3233(3) 0.9739(3) 0.63890(17) 0.0326(6) Uani 1 1 d . . . . .
C10 C 0.3116(4) 1.1856(3) 0.6855(2) 0.0421(7) Uani 1 1 d . . . . .
H10 H 0.3570 1.2689 0.6923 0.050 Uiso 1 1 calc R . . . .
C11 C 0.1668(4) 1.1644(3) 0.71687(19) 0.0393(7) Uani 1 1 d . . . . .
H11 H 0.1175 1.2315 0.7445 0.047 Uiso 1 1 calc R . . . .
C12 C 0.0972(4) 1.0425(3) 0.7065(2) 0.0403(7) Uani 1 1 d . . . . .
H12 H -0.0014 1.0262 0.7257 0.048 Uiso 1 1 calc R . . . .
C13 C 0.1773(3) 0.9435(3) 0.66665(19) 0.0370(7) Uani 1 1 d . . . . .
H13 H 0.1340 0.8596 0.6589 0.044 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Se1 C1 1.792(3) . ?
Fe1 N1 2.032(3) . ?
Fe1 N1 2.032(3) 3_666 ?
Fe1 N2 2.096(2) 3_666 ?
Fe1 N2 2.096(2) . ?
Fe1 N3 2.027(2) . ?
Fe1 N3 2.027(2) 3_666 ?
N1 C1 1.159(4) . ?
N2 C2 1.340(4) . ?
N2 C6 1.357(4) . ?
N3 N4 1.362(3) . ?
N3 C7 1.327(3) . ?
N4 C8 1.317(4) . ?
N5 N6 1.430(3) . ?
N5 C7 1.357(4) . ?
N5 C8 1.369(3) . ?
N6 H6A 0.97(4) . ?
N6 H6B 0.86(4) . ?
N7 C9 1.336(4) . ?
N7 C10 1.336(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.382(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.377(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.391(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.384(4) . ?
C6 C7 1.450(4) . ?
C8 C9 1.467(4) . ?
C9 C13 1.386(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.383(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.373(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.395(4) . ?
C13 H13 0.9300 . ?

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 N2 89.69(9) . 3_666 ?
N1 Fe1 N2 89.69(9) 3_666 . ?
N1 Fe1 N2 90.31(9) . . ?
N1 Fe1 N2 90.31(9) 3_666 3_666 ?
N2 Fe1 N2 180.0 3_666 . ?
N3 Fe1 N1 92.04(10) . 3_666 ?
N3 Fe1 N1 87.96(10) . . ?
N3 Fe1 N1 92.04(10) 3_666 . ?
N3 Fe1 N1 87.96(10) 3_666 3_666 ?
N3 Fe1 N2 77.60(9) 3_666 3_666 ?
N3 Fe1 N2 102.40(9) . 3_666 ?
N3 Fe1 N2 102.40(9) 3_666 . ?
N3 Fe1 N2 77.60(9) . . ?
N3 Fe1 N3 180.0 3_666 . ?
C1 N1 Fe1 169.5(2) . . ?
C2 N2 Fe1 125.6(2) . . ?
C2 N2 C6 118.1(3) . . ?
C6 N2 Fe1 116.26(18) . . ?
N4 N3 Fe1 135.49(18) . . ?
C7 N3 Fe1 115.49(19) . . ?
C7 N3 N4 109.0(2) . . ?
C8 N4 N3 106.8(2) . . ?
C7 N5 N6 124.0(2) . . ?
C7 N5 C8 105.9(2) . . ?
C8 N5 N6 129.9(2) . . ?
N5 N6 H6A 107(2) . . ?
N5 N6 H6B 106(2) . . ?
H6A N6 H6B 101(3) . . ?
C10 N7 C9 116.7(3) . . ?
N1 C1 Se1 178.1(3) . . ?
N2 C2 H2 118.9 . . ?
N2 C2 C3 122.3(3) . . ?
C3 C2 H2 118.9 . . ?
C2 C3 H3 120.3 . . ?
C4 C3 C2 119.4(3) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 H4 120.3 . . ?
C3 C4 C5 119.4(3) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 H5 121.0 . . ?
C6 C5 C4 118.0(3) . . ?
C6 C5 H5 121.0 . . ?
N2 C6 C5 122.7(3) . . ?
N2 C6 C7 111.0(2) . . ?
C5 C6 C7 126.3(3) . . ?
N3 C7 N5 108.4(2) . . ?
N3 C7 C6 119.1(3) . . ?
N5 C7 C6 132.4(3) . . ?
N4 C8 N5 109.9(2) . . ?
N4 C8 C9 124.2(2) . . ?
N5 C8 C9 126.0(3) . . ?
N7 C9 C8 116.9(2) . . ?
N7 C9 C13 123.9(3) . . ?
C13 C9 C8 119.2(3) . . ?
N7 C10 H10 118.1 . . ?
N7 C10 C11 123.8(3) . . ?
C11 C10 H10 118.1 . . ?
C10 C11 H11 120.6 . . ?
C12 C11 C10 118.9(3) . . ?
C12 C11 H11 120.6 . . ?
C11 C12 H12 120.7 . . ?
C11 C12 C13 118.7(3) . . ?
C13 C12 H12 120.7 . . ?
C9 C13 C12 118.0(3) . . ?
C9 C13 H13 121.0 . . ?
C12 C13 H13 121.0 . . ?

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
N6 H6A Se1 0.97(4) 2.72(4) 3.502(3) 138(3) 4_676
N6 H6B N7 0.86(4) 2.16(4) 2.858(4) 137(3) .
C2 H2 N4 0.93 2.54 3.313(4) 141.3 3_666

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
Fe1 N2 C2 C3 -176.0(2) . . . . ?
Fe1 N2 C6 C5 174.2(2) . . . . ?
Fe1 N2 C6 C7 -8.0(3) . . . . ?
Fe1 N3 N4 C8 -178.4(2) . . . . ?
Fe1 N3 C7 N5 178.74(18) . . . . ?
Fe1 N3 C7 C6 2.5(3) . . . . ?
N2 C2 C3 C4 1.4(5) . . . . ?
N2 C6 C7 N3 3.7(4) . . . . ?
N2 C6 C7 N5 -171.4(3) . . . . ?
N3 N4 C8 N5 1.2(3) . . . . ?
N3 N4 C8 C9 -178.2(3) . . . . ?
N4 N3 C7 N5 1.0(3) . . . . ?
N4 N3 C7 C6 -175.2(2) . . . . ?
N4 C8 C9 N7 -172.7(3) . . . . ?
N4 C8 C9 C13 7.8(4) . . . . ?
N5 C8 C9 N7 8.1(4) . . . . ?
N5 C8 C9 C13 -171.4(3) . . . . ?
N6 N5 C7 N3 175.8(3) . . . . ?
N6 N5 C7 C6 -8.7(5) . . . . ?
N6 N5 C8 N4 -176.4(3) . . . . ?
N6 N5 C8 C9 2.9(5) . . . . ?
N7 C9 C13 C12 -1.9(5) . . . . ?
N7 C10 C11 C12 -0.8(5) . . . . ?
C2 N2 C6 C5 -3.4(4) . . . . ?
C2 N2 C6 C7 174.4(3) . . . . ?
C2 C3 C4 C5 -2.2(5) . . . . ?
C3 C4 C5 C6 0.2(5) . . . . ?
C4 C5 C6 N2 2.6(5) . . . . ?
C4 C5 C6 C7 -174.9(3) . . . . ?
C5 C6 C7 N3 -178.6(3) . . . . ?
C5 C6 C7 N5 6.3(5) . . . . ?
C6 N2 C2 C3 1.4(4) . . . . ?
C7 N3 N4 C8 -1.3(3) . . . . ?
C7 N5 C8 N4 -0.6(3) . . . . ?
C7 N5 C8 C9 178.7(3) . . . . ?
C8 N5 C7 N3 -0.3(3) . . . . ?
C8 N5 C7 C6 175.2(3) . . . . ?
C8 C9 C13 C12 177.5(3) . . . . ?
C9 N7 C10 C11 -1.5(5) . . . . ?
C10 N7 C9 C8 -176.6(3) . . . . ?
C10 N7 C9 C13 2.9(4) . . . . ?
C10 C11 C12 C13 1.8(5) . . . . ?
C11 C12 C13 C9 -0.5(5) . . . . ?

_olex2_date_sample_data_collection 2013-05-26
_olex2_exptl_crystal_mounting_method 
'Glued onto a glass fibre using epoxy adhesive'
_olex2_submission_original_sample_id 13HM085
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_350K
_database_code_depnum_ccdc_archive 'CCDC 1862064'
_audit_update_record             
;
2018-08-14 deposited with the CCDC.
2018-10-09 downloaded from the CCDC.
;
_audit_creation_date             2018-08-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H20 Fe N14 Se2'
_chemical_formula_sum            'C26 H20 Fe N14 Se2'
_chemical_formula_weight         742.33
_chemical_melting_point          ?
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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.6423(4)
_cell_length_b                   10.2507(4)
_cell_length_c                   16.6132(7)
_cell_angle_alpha                90
_cell_angle_beta                 93.5248(9)
_cell_angle_gamma                90
_cell_volume                     1468.97(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4766
_cell_measurement_temperature    350(2)
_cell_measurement_theta_max      24.74
_cell_measurement_theta_min      2.34
_shelx_estimated_absorpt_T_max   0.642
_shelx_estimated_absorpt_T_min   0.506
_exptl_absorpt_coefficient_mu    3.036
_exptl_absorpt_correction_T_max  0.6386
_exptl_absorpt_correction_T_min  0.5138
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction (numerical 
with multi-scan). wR2(int) was 0.0728 before and 0.0487 after correction. 
The Ratio of minimum to maximum transmission is 0.8046. The λ/2 
correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.678
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             736
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 1.00 0.00 0.105
0.00 -1.00 0.00 0.105
1.00 0.00 1.00 0.130
-1.00 0.00 1.00 0.130
0.00 0.00 -1.00 0.080
0.00 0.00 1.00 0.080
-1.00 0.00 -1.00 0.130
1.00 0.00 -1.00 0.130

_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14266
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.373
_diffrn_reflns_theta_min         2.336
_diffrn_ambient_temperature      350(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker SMART CCD 1K area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 1K area detector'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2190
_reflns_number_total             3004
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v6.45A (Bruker, 2003)'
_computing_data_collection       'SMART v5.049 (Bruker, 1999)'
_computing_data_reduction        'SAINT v6.45A (Bruker, 2003)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.932
_refine_diff_density_min         -0.635
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         3004
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0408
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0349P)²+1.5302P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0900
_refine_ls_wR_factor_ref         0.1013
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C10(H10), C11(H11), C12(H12), C13(H13)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
Se1 Se 0.26016(5) 0.72974(5) 0.25505(3) 0.07380(19) Uani 1 1 d . . . . .
Fe1 Fe 0.500000 0.500000 0.500000 0.0437(2) Uani 1 2 d S T P . .
N1 N 0.3928(4) 0.5701(4) 0.3886(2) 0.0606(9) Uani 1 1 d . . . . .
N2 N 0.7173(3) 0.6028(3) 0.47549(18) 0.0496(7) Uani 1 1 d . . . . .
N3 N 0.4749(3) 0.6904(3) 0.54794(19) 0.0523(8) Uani 1 1 d . . . . .
N4 N 0.3587(3) 0.7569(3) 0.58165(19) 0.0493(7) Uani 1 1 d . . . . .
N5 N 0.5640(3) 0.8829(3) 0.57936(18) 0.0478(7) Uani 1 1 d . . . . .
N6 N 0.6709(4) 0.9875(4) 0.5921(2) 0.0623(9) Uani 1 1 d . . . . .
H6A H 0.731(5) 0.970(4) 0.645(3) 0.075 Uiso 1 1 d R . . . .
H6B H 0.616(5) 1.054(5) 0.603(3) 0.075 Uiso 1 1 d R . . . .
N7 N 0.3899(4) 1.0912(3) 0.6478(2) 0.0584(8) Uani 1 1 d . . . . .
C1 C 0.3395(4) 0.6314(4) 0.3364(2) 0.0514(9) Uani 1 1 d . . . . .
C2 C 0.8317(4) 0.5524(4) 0.4348(3) 0.0615(10) Uani 1 1 d . . . . .
H2 H 0.817967 0.470604 0.411216 0.074 Uiso 1 1 calc R . . . .
C3 C 0.9701(5) 0.6176(5) 0.4265(3) 0.0722(13) Uani 1 1 d . . . . .
H3 H 1.047091 0.581020 0.396929 0.087 Uiso 1 1 calc R . . . .
C4 C 0.9918(5) 0.7366(5) 0.4626(3) 0.0743(13) Uani 1 1 d . . . . .
H4 H 1.085006 0.780841 0.458803 0.089 Uiso 1 1 calc R . . . .
C5 C 0.8749(4) 0.7912(4) 0.5047(3) 0.0641(11) Uani 1 1 d . . . . .
H5 H 0.888151 0.872007 0.529641 0.077 Uiso 1 1 calc R . . . .
C6 C 0.7374(4) 0.7225(4) 0.5090(2) 0.0492(8) Uani 1 1 d . . . . .
C7 C 0.5978(4) 0.7663(3) 0.5459(2) 0.0474(8) Uani 1 1 d . . . . .
C8 C 0.4135(4) 0.8725(3) 0.6007(2) 0.0460(8) Uani 1 1 d . . . . .
C9 C 0.3245(4) 0.9739(3) 0.6405(2) 0.0474(8) Uani 1 1 d . . . . .
C10 C 0.3119(5) 1.1815(4) 0.6868(3) 0.0677(12) Uani 1 1 d . . . . .
H10 H 0.356459 1.263611 0.693866 0.081 Uiso 1 1 calc R . . . .
C11 C 0.1694(5) 1.1602(4) 0.7173(3) 0.0656(11) Uani 1 1 d . . . . .
H11 H 0.119978 1.225836 0.744646 0.079 Uiso 1 1 calc R . . . .
C12 C 0.1022(5) 1.0400(4) 0.7064(3) 0.0639(11) Uani 1 1 d . . . . .
H12 H 0.004891 1.023450 0.725155 0.077 Uiso 1 1 calc R . . . .
C13 C 0.1807(5) 0.9432(4) 0.6672(2) 0.0568(10) Uani 1 1 d . . . . .
H13 H 0.138040 0.860588 0.659078 0.068 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Se1 C1 1.788(4) . ?
Fe1 N1 2.142(4) . ?
Fe1 N1 2.142(4) 3_666 ?
Fe1 N2 2.213(3) . ?
Fe1 N2 2.213(3) 3_666 ?
Fe1 N3 2.124(3) 3_666 ?
Fe1 N3 2.124(3) . ?
N1 C1 1.145(5) . ?
N2 C2 1.336(5) . ?
N2 C6 1.354(5) . ?
N3 N4 1.362(4) . ?
N3 C7 1.319(4) . ?
N4 C8 1.307(4) . ?
N5 N6 1.423(4) . ?
N5 C7 1.357(4) . ?
N5 C8 1.373(4) . ?
N6 H6A 1.00(5) . ?
N6 H6B 0.86(5) . ?
N7 C9 1.331(4) . ?
N7 C10 1.336(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.384(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.368(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.382(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.387(5) . ?
C6 C7 1.458(5) . ?
C8 C9 1.474(5) . ?
C9 C13 1.381(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.378(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.369(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.388(6) . ?
C13 H13 0.9300 . ?

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(18) . 3_666 ?
N1 Fe1 N2 89.54(12) 3_666 . ?
N1 Fe1 N2 89.54(12) . 3_666 ?
N1 Fe1 N2 90.46(12) 3_666 3_666 ?
N1 Fe1 N2 90.47(12) . . ?
N2 Fe1 N2 180.0 . 3_666 ?
N3 Fe1 N1 91.90(13) 3_666 . ?
N3 Fe1 N1 88.10(13) 3_666 3_666 ?
N3 Fe1 N1 91.90(13) . 3_666 ?
N3 Fe1 N1 88.10(13) . . ?
N3 Fe1 N2 74.87(11) . . ?
N3 Fe1 N2 105.13(11) 3_666 . ?
N3 Fe1 N2 105.13(11) . 3_666 ?
N3 Fe1 N2 74.87(11) 3_666 3_666 ?
N3 Fe1 N3 180.0 . 3_666 ?
C1 N1 Fe1 166.3(3) . . ?
C2 N2 Fe1 124.9(3) . . ?
C2 N2 C6 118.6(3) . . ?
C6 N2 Fe1 116.4(2) . . ?
N4 N3 Fe1 135.2(2) . . ?
C7 N3 Fe1 115.6(2) . . ?
C7 N3 N4 109.3(3) . . ?
C8 N4 N3 106.8(3) . . ?
C7 N5 N6 124.8(3) . . ?
C7 N5 C8 105.6(3) . . ?
C8 N5 N6 129.5(3) . . ?
N5 N6 H6A 107(2) . . ?
N5 N6 H6B 106(3) . . ?
H6A N6 H6B 102(4) . . ?
C9 N7 C10 116.5(3) . . ?
N1 C1 Se1 178.6(4) . . ?
N2 C2 H2 118.8 . . ?
N2 C2 C3 122.3(4) . . ?
C3 C2 H2 118.8 . . ?
C2 C3 H3 120.6 . . ?
C4 C3 C2 118.9(4) . . ?
C4 C3 H3 120.6 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 119.9(4) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 120.8 . . ?
C4 C5 C6 118.4(4) . . ?
C6 C5 H5 120.8 . . ?
N2 C6 C5 121.9(4) . . ?
N2 C6 C7 111.3(3) . . ?
C5 C6 C7 126.8(4) . . ?
N3 C7 N5 108.4(3) . . ?
N3 C7 C6 121.1(3) . . ?
N5 C7 C6 130.4(3) . . ?
N4 C8 N5 110.0(3) . . ?
N4 C8 C9 123.8(3) . . ?
N5 C8 C9 126.2(3) . . ?
N7 C9 C8 116.6(3) . . ?
N7 C9 C13 124.2(3) . . ?
C13 C9 C8 119.2(3) . . ?
N7 C10 H10 118.0 . . ?
N7 C10 C11 123.9(4) . . ?
C11 C10 H10 118.0 . . ?
C10 C11 H11 120.8 . . ?
C12 C11 C10 118.4(4) . . ?
C12 C11 H11 120.8 . . ?
C11 C12 H12 120.3 . . ?
C11 C12 C13 119.3(4) . . ?
C13 C12 H12 120.3 . . ?
C9 C13 C12 117.6(4) . . ?
C9 C13 H13 121.2 . . ?
C12 C13 H13 121.2 . . ?

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
_geom_hbond_publ_flag
N6 H6A Se1 1.00(5) 2.75(4) 3.554(4) 137(3) 4_676 yes
N6 H6B N7 0.86(5) 2.17(5) 2.856(5) 137(4) . yes
C2 H2 N4 0.93 2.79 3.575(5) 142.2 3_666 yes

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
Fe1 N2 C2 C3 -175.0(3) . . . . ?
Fe1 N2 C6 C5 173.6(3) . . . . ?
Fe1 N2 C6 C7 -8.1(4) . . . . ?
Fe1 N3 N4 C8 179.3(3) . . . . ?
Fe1 N3 C7 N5 -179.2(2) . . . . ?
Fe1 N3 C7 C6 3.1(4) . . . . ?
N2 C2 C3 C4 1.3(7) . . . . ?
N2 C6 C7 N3 3.4(5) . . . . ?
N2 C6 C7 N5 -173.7(3) . . . . ?
N3 N4 C8 N5 0.4(4) . . . . ?
N3 N4 C8 C9 -178.6(3) . . . . ?
N4 N3 C7 N5 0.9(4) . . . . ?
N4 N3 C7 C6 -176.8(3) . . . . ?
N4 C8 C9 N7 -172.7(3) . . . . ?
N4 C8 C9 C13 6.8(5) . . . . ?
N5 C8 C9 N7 8.4(5) . . . . ?
N5 C8 C9 C13 -172.0(3) . . . . ?
N6 N5 C7 N3 176.3(3) . . . . ?
N6 N5 C7 C6 -6.3(6) . . . . ?
N6 N5 C8 N4 -176.5(4) . . . . ?
N6 N5 C8 C9 2.4(6) . . . . ?
N7 C9 C13 C12 -2.3(6) . . . . ?
N7 C10 C11 C12 -0.7(7) . . . . ?
C2 N2 C6 C5 -2.5(5) . . . . ?
C2 N2 C6 C7 175.9(3) . . . . ?
C2 C3 C4 C5 -1.6(7) . . . . ?
C3 C4 C5 C6 -0.1(7) . . . . ?
C4 C5 C6 N2 2.2(6) . . . . ?
C4 C5 C6 C7 -175.9(4) . . . . ?
C5 C6 C7 N3 -178.3(4) . . . . ?
C5 C6 C7 N5 4.6(6) . . . . ?
C6 N2 C2 C3 0.7(6) . . . . ?
C7 N3 N4 C8 -0.8(4) . . . . ?
C7 N5 C8 N4 0.1(4) . . . . ?
C7 N5 C8 C9 179.1(3) . . . . ?
C8 N5 C7 N3 -0.6(4) . . . . ?
C8 N5 C7 C6 176.8(4) . . . . ?
C8 C9 C13 C12 178.2(3) . . . . ?
C9 N7 C10 C11 -1.6(6) . . . . ?
C10 N7 C9 C8 -177.4(3) . . . . ?
C10 N7 C9 C13 3.1(6) . . . . ?
C10 C11 C12 C13 1.6(7) . . . . ?
C11 C12 C13 C9 -0.2(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_275K
_database_code_depnum_ccdc_archive 'CCDC 1856784'
_audit_update_record             
;
2018-07-19 deposited with the CCDC.
2018-10-09 downloaded from the CCDC.
;
_audit_creation_date             2017-06-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C26 H20 Fe N14 Se2'
_chemical_formula_sum            'C26 H20 Fe N14 Se2'
_chemical_formula_weight         742.33
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.6022(3)
_cell_length_b                   10.1941(4)
_cell_length_c                   16.5527(6)
_cell_angle_alpha                90
_cell_angle_beta                 93.3872(7)
_cell_angle_gamma                90
_cell_volume                     1449.00(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6674
_cell_measurement_temperature    275(2)
_cell_measurement_theta_max      26.81
_cell_measurement_theta_min      2.35
_shelx_estimated_absorpt_T_max   0.639
_shelx_estimated_absorpt_T_min   0.502
_exptl_absorpt_coefficient_mu    3.077
_exptl_absorpt_correction_T_max  0.6348
_exptl_absorpt_correction_T_min  0.5099
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction 
(numerical with multi-scan). wR2(int) was 0.0778 before and 0.0540 
after correction. The Ratio of minimum to maximum transmission is 
0.8032. The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.701
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             736
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 1.00 0.00 0.105
0.00 -1.00 0.00 0.105
1.00 0.00 1.00 0.130
-1.00 0.00 1.00 0.130
0.00 0.00 -1.00 0.080
0.00 0.00 1.00 0.080
-1.00 0.00 -1.00 0.130
1.00 0.00 -1.00 0.130

_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_av_unetI/netI     0.0255
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16262
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.347
_diffrn_ambient_temperature      275(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker SMART CCD 1K area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 1K area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2472
_reflns_number_total             2963
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v6.45A (Bruker, 2003)'
_computing_data_collection       'SMART v5.049 (Bruker, 1999)'
_computing_data_reduction        'SAINT v6.45A (Bruker, 2003)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.758
_refine_diff_density_min         -0.580
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         2963
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0358
_refine_ls_restrained_S_all      1.091
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0333P)²+1.1164P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0812
_refine_ls_wR_factor_ref         0.0855
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C10(H10), C11(H11), C12(H12), C13(H13)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
Se1 Se 0.26157(4) 0.72927(4) 0.25378(2) 0.05793(14) Uani 1 1 d . . . . .
Fe1 Fe 0.5000 0.5000 0.5000 0.03338(15) Uani 1 2 d S T P . .
N1 N 0.3938(3) 0.5705(3) 0.38960(16) 0.0481(6) Uani 1 1 d . . . . .
N2 N 0.7172(3) 0.6007(2) 0.47487(14) 0.0404(6) Uani 1 1 d . . . . .
N3 N 0.4749(3) 0.6899(2) 0.54769(15) 0.0412(6) Uani 1 1 d . . . . .
N4 N 0.3579(3) 0.7571(2) 0.58128(15) 0.0393(6) Uani 1 1 d . . . . .
N5 N 0.5644(3) 0.8839(2) 0.57882(14) 0.0387(5) Uani 1 1 d . . . . .
N6 N 0.6720(3) 0.9892(3) 0.59181(19) 0.0510(7) Uani 1 1 d . . . . .
H6A H 0.728(4) 0.968(3) 0.644(2) 0.061 Uiso 1 1 d R . . . .
H6B H 0.614(4) 1.054(4) 0.602(2) 0.061 Uiso 1 1 d R . . . .
N7 N 0.3897(3) 1.0943(2) 0.64729(16) 0.0458(6) Uani 1 1 d . . . . .
C1 C 0.3406(3) 0.6313(3) 0.33608(18) 0.0395(7) Uani 1 1 d . . . . .
C2 C 0.8313(4) 0.5499(3) 0.4339(2) 0.0504(8) Uani 1 1 d . . . . .
H2 H 0.8167 0.4678 0.4101 0.061 Uiso 1 1 calc R . . . .
C3 C 0.9709(4) 0.6145(4) 0.4253(2) 0.0591(9) Uani 1 1 d . . . . .
H3 H 1.0479 0.5770 0.3956 0.071 Uiso 1 1 calc R . . . .
C4 C 0.9939(4) 0.7347(4) 0.4614(2) 0.0610(10) Uani 1 1 d . . . . .
H4 H 1.0877 0.7789 0.4572 0.073 Uiso 1 1 calc R . . . .
C5 C 0.8765(4) 0.7900(4) 0.5041(2) 0.0526(8) Uani 1 1 d . . . . .
H5 H 0.8900 0.8711 0.5292 0.063 Uiso 1 1 calc R . . . .
C6 C 0.7385(3) 0.7207(3) 0.50832(18) 0.0406(7) Uani 1 1 d . . . . .
C7 C 0.5986(3) 0.7662(3) 0.54567(17) 0.0386(7) Uani 1 1 d . . . . .
C8 C 0.4129(3) 0.8739(3) 0.60020(17) 0.0374(6) Uani 1 1 d . . . . .
C9 C 0.3240(3) 0.9759(3) 0.64013(18) 0.0395(7) Uani 1 1 d . . . . .
C10 C 0.3119(4) 1.1854(3) 0.6865(2) 0.0523(8) Uani 1 1 d . . . . .
H10 H 0.3565 1.2681 0.6933 0.063 Uiso 1 1 calc R . . . .
C11 C 0.1679(4) 1.1633(3) 0.71749(19) 0.0497(8) Uani 1 1 d . . . . .
H11 H 0.1186 1.2292 0.7452 0.060 Uiso 1 1 calc R . . . .
C12 C 0.0994(4) 1.0424(3) 0.7066(2) 0.0500(8) Uani 1 1 d . . . . .
H12 H 0.0013 1.0259 0.7252 0.060 Uiso 1 1 calc R . . . .
C13 C 0.1793(4) 0.9448(3) 0.66727(19) 0.0456(7) Uani 1 1 d . . . . .
H13 H 0.1370 0.8615 0.6595 0.055 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Se1 C1 1.790(3) . ?
Fe1 N1 2.120(3) 3_666 ?
Fe1 N1 2.120(3) . ?
Fe1 N2 2.193(2) . ?
Fe1 N2 2.194(2) 3_666 ?
Fe1 N3 2.107(2) 3_666 ?
Fe1 N3 2.107(2) . ?
N1 C1 1.154(4) . ?
N2 C2 1.330(4) . ?
N2 C6 1.351(4) . ?
N3 N4 1.363(3) . ?
N3 C7 1.320(4) . ?
N4 C8 1.312(4) . ?
N5 N6 1.425(3) . ?
N5 C7 1.359(4) . ?
N5 C8 1.374(4) . ?
N6 H6A 0.99(4) . ?
N6 H6B 0.86(4) . ?
N7 C9 1.335(4) . ?
N7 C10 1.335(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.384(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.372(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.386(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.387(4) . ?
C6 C7 1.461(4) . ?
C8 C9 1.471(4) . ?
C9 C13 1.384(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.387(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.374(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.392(5) . ?
C13 H13 0.9300 . ?

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 N2 90.38(9) . . ?
N1 Fe1 N2 90.37(9) 3_666 3_666 ?
N1 Fe1 N2 89.63(9) . 3_666 ?
N1 Fe1 N2 89.62(9) 3_666 . ?
N2 Fe1 N2 180.0 . 3_666 ?
N3 Fe1 N1 87.88(10) 3_666 3_666 ?
N3 Fe1 N1 92.12(10) 3_666 . ?
N3 Fe1 N1 87.88(10) . . ?
N3 Fe1 N1 92.12(10) . 3_666 ?
N3 Fe1 N2 75.41(9) . . ?
N3 Fe1 N2 104.59(9) 3_666 . ?
N3 Fe1 N2 104.59(9) . 3_666 ?
N3 Fe1 N2 75.41(9) 3_666 3_666 ?
N3 Fe1 N3 180.0 . 3_666 ?
C1 N1 Fe1 167.3(3) . . ?
C2 N2 Fe1 125.2(2) . . ?
C2 N2 C6 118.4(3) . . ?
C6 N2 Fe1 116.26(18) . . ?
N4 N3 Fe1 135.19(18) . . ?
C7 N3 Fe1 115.56(19) . . ?
C7 N3 N4 109.2(2) . . ?
C8 N4 N3 106.8(2) . . ?
C7 N5 N6 124.9(2) . . ?
C7 N5 C8 105.6(2) . . ?
C8 N5 N6 129.4(3) . . ?
N5 N6 H6A 104(2) . . ?
N5 N6 H6B 104(3) . . ?
H6A N6 H6B 105(3) . . ?
C9 N7 C10 116.8(3) . . ?
N1 C1 Se1 178.5(3) . . ?
N2 C2 H2 118.7 . . ?
N2 C2 C3 122.5(3) . . ?
C3 C2 H2 118.7 . . ?
C2 C3 H3 120.5 . . ?
C4 C3 C2 118.9(3) . . ?
C4 C3 H3 120.5 . . ?
C3 C4 H4 120.2 . . ?
C3 C4 C5 119.6(3) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 H5 121.0 . . ?
C4 C5 C6 118.1(3) . . ?
C6 C5 H5 121.0 . . ?
N2 C6 C5 122.4(3) . . ?
N2 C6 C7 111.5(2) . . ?
C5 C6 C7 126.1(3) . . ?
N3 C7 N5 108.4(3) . . ?
N3 C7 C6 120.6(3) . . ?
N5 C7 C6 130.9(3) . . ?
N4 C8 N5 109.9(3) . . ?
N4 C8 C9 124.0(3) . . ?
N5 C8 C9 126.1(3) . . ?
N7 C9 C8 116.7(3) . . ?
N7 C9 C13 124.2(3) . . ?
C13 C9 C8 119.1(3) . . ?
N7 C10 H10 118.3 . . ?
N7 C10 C11 123.4(3) . . ?
C11 C10 H10 118.3 . . ?
C10 C11 H11 120.6 . . ?
C12 C11 C10 118.9(3) . . ?
C12 C11 H11 120.6 . . ?
C11 C12 H12 120.6 . . ?
C11 C12 C13 118.8(3) . . ?
C13 C12 H12 120.6 . . ?
C9 C13 C12 117.8(3) . . ?
C9 C13 H13 121.1 . . ?
C12 C13 H13 121.1 . . ?

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
N6 H6A Se1 0.99(4) 2.71(4) 3.535(3) 141(3) 4_676
N6 H6B N7 0.86(4) 2.15(4) 2.855(4) 140(3) .
C2 H2 N4 0.93 2.75 3.530(4) 142.1 3_666

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
Fe1 N2 C2 C3 -174.9(2) . . . . ?
Fe1 N2 C6 C5 173.6(2) . . . . ?
Fe1 N2 C6 C7 -8.2(3) . . . . ?
Fe1 N3 N4 C8 179.7(2) . . . . ?
Fe1 N3 C7 N5 -179.58(18) . . . . ?
Fe1 N3 C7 C6 3.2(3) . . . . ?
N2 C2 C3 C4 1.0(5) . . . . ?
N2 C6 C7 N3 3.5(4) . . . . ?
N2 C6 C7 N5 -173.1(3) . . . . ?
N3 N4 C8 N5 0.4(3) . . . . ?
N3 N4 C8 C9 -178.3(3) . . . . ?
N4 N3 C7 N5 0.7(3) . . . . ?
N4 N3 C7 C6 -176.6(2) . . . . ?
N4 C8 C9 N7 -172.8(3) . . . . ?
N4 C8 C9 C13 6.9(4) . . . . ?
N5 C8 C9 N7 8.7(4) . . . . ?
N5 C8 C9 C13 -171.6(3) . . . . ?
N6 N5 C7 N3 176.0(3) . . . . ?
N6 N5 C7 C6 -7.2(5) . . . . ?
N6 N5 C8 N4 -176.1(3) . . . . ?
N6 N5 C8 C9 2.5(5) . . . . ?
N7 C9 C13 C12 -1.9(5) . . . . ?
N7 C10 C11 C12 -1.1(5) . . . . ?
C2 N2 C6 C5 -2.6(4) . . . . ?
C2 N2 C6 C7 175.7(3) . . . . ?
C2 C3 C4 C5 -1.2(5) . . . . ?
C3 C4 C5 C6 -0.3(5) . . . . ?
C4 C5 C6 N2 2.3(5) . . . . ?
C4 C5 C6 C7 -175.7(3) . . . . ?
C5 C6 C7 N3 -178.3(3) . . . . ?
C5 C6 C7 N5 5.1(5) . . . . ?
C6 N2 C2 C3 0.9(5) . . . . ?
C7 N3 N4 C8 -0.7(3) . . . . ?
C7 N5 C8 N4 0.0(3) . . . . ?
C7 N5 C8 C9 178.7(3) . . . . ?
C8 N5 C7 N3 -0.4(3) . . . . ?
C8 N5 C7 C6 176.5(3) . . . . ?
C8 C9 C13 C12 178.4(3) . . . . ?
C9 N7 C10 C11 -1.4(5) . . . . ?
C10 N7 C9 C8 -177.4(3) . . . . ?
C10 N7 C9 C13 3.0(5) . . . . ?
C10 C11 C12 C13 2.2(5) . . . . ?
C11 C12 C13 C9 -0.8(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_30K
_database_code_depnum_ccdc_archive 'CCDC 1856789'
_audit_update_record             
;
2018-07-19 deposited with the CCDC.
2018-10-09 downloaded from the CCDC.
;
_audit_creation_date             2017-06-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C26 H20 Fe N14 Se2'
_chemical_formula_sum            'C26 H20 Fe N14 Se2'
_chemical_formula_weight         742.33
_chemical_melting_point          ?
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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.4320(6)
_cell_length_b                   9.9499(7)
_cell_length_c                   16.3484(12)
_cell_angle_alpha                90
_cell_angle_beta                 93.1202(14)
_cell_angle_gamma                90
_cell_volume                     1369.56(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5492
_cell_measurement_temperature    30(2)
_cell_measurement_theta_max      28.24
_cell_measurement_theta_min      2.40
_shelx_estimated_absorpt_T_max   0.624
_shelx_estimated_absorpt_T_min   0.485
_exptl_absorpt_coefficient_mu    3.256
_exptl_absorpt_correction_T_max  0.7691
_exptl_absorpt_correction_T_min  0.4283
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction (numerical 
with multi-scan). wR2(int) was 0.0650 before and 0.0504 after correction. 
The Ratio of minimum to maximum transmission is 0.5569. The λ/2 correction 
factor is 0.0015.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.800
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             736
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 0.00 1.00 0.050
0.00 0.00 -1.00 0.060
2.00 0.00 -1.00 0.120
-2.00 0.00 -1.00 0.120
0.00 1.00 0.00 0.160
0.00 -1.00 0.00 0.160
0.00 -1.00 -2.00 0.100
0.00 1.00 -2.00 0.100

_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_av_unetI/netI     0.0412
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            9605
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         28.277
_diffrn_reflns_theta_min         2.397
_diffrn_ambient_temperature      30(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker SMART CCD 1K area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 1K area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2901
_reflns_number_total             3381
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v6.45A (Bruker, 2003)'
_computing_data_collection       'SMART v5.049 (Bruker, 1999)'
_computing_data_reduction        'SAINT v6.45A (Bruker, 2003)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.901
_refine_diff_density_min         -0.743
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         3381
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_gt           0.0362
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0196P)²+3.3708P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0726
_refine_ls_wR_factor_ref         0.0754
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C10(H10), C11(H11), C12(H12), C13(H13)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
Se1 Se 0.26317(3) 0.72372(3) 0.25564(2) 0.01441(8) Uani 1 1 d . . . . .
Fe1 Fe 0.5000 0.5000 0.5000 0.00812(12) Uani 1 2 d S T P . .
N1 N 0.4014(3) 0.5713(2) 0.39804(15) 0.0111(5) Uani 1 1 d . . . . .
N2 N 0.7089(3) 0.5828(2) 0.47326(14) 0.0126(5) Uani 1 1 d . . . . .
N3 N 0.4762(3) 0.6786(2) 0.54781(14) 0.0124(5) Uani 1 1 d . . . . .
N4 N 0.3568(3) 0.7499(2) 0.57960(14) 0.0116(5) Uani 1 1 d . . . . .
N5 N 0.5689(3) 0.8792(2) 0.57749(15) 0.0131(5) Uani 1 1 d . . . . .
N6 N 0.6794(3) 0.9868(3) 0.58990(16) 0.0156(5) Uani 1 1 d . . . . .
H6A H 0.731(4) 0.965(3) 0.641(2) 0.019 Uiso 1 1 d R . . . .
H6B H 0.621(4) 1.061(4) 0.600(2) 0.019 Uiso 1 1 d R . . . .
N7 N 0.3910(3) 1.0966(2) 0.64480(15) 0.0140(5) Uani 1 1 d . . . . .
C1 C 0.3453(3) 0.6290(3) 0.34208(17) 0.0114(5) Uani 1 1 d . . . . .
C2 C 0.8188(3) 0.5277(3) 0.42742(17) 0.0132(6) Uani 1 1 d . . . . .
H2 H 0.7973 0.4431 0.4023 0.016 Uiso 1 1 calc R . . . .
C3 C 0.9638(3) 0.5902(3) 0.41519(18) 0.0144(6) Uani 1 1 d . . . . .
H3 H 1.0381 0.5492 0.3814 0.017 Uiso 1 1 calc R . . . .
C4 C 0.9987(3) 0.7124(3) 0.45269(18) 0.0160(6) Uani 1 1 d . . . . .
H4 H 1.0984 0.7546 0.4466 0.019 Uiso 1 1 calc R . . . .
C5 C 0.8854(3) 0.7719(3) 0.49923(18) 0.0151(6) Uani 1 1 d . . . . .
H5 H 0.9056 0.8559 0.5254 0.018 Uiso 1 1 calc R . . . .
C6 C 0.7416(3) 0.7060(3) 0.50680(17) 0.0132(6) Uani 1 1 d . . . . .
C7 C 0.6034(3) 0.7572(3) 0.54595(17) 0.0126(6) Uani 1 1 d . . . . .
C8 C 0.4135(3) 0.8703(3) 0.59833(17) 0.0119(5) Uani 1 1 d . . . . .
C9 C 0.3228(3) 0.9754(3) 0.63789(17) 0.0127(5) Uani 1 1 d . . . . .
C10 C 0.3127(3) 1.1913(3) 0.68449(18) 0.0158(6) Uani 1 1 d . . . . .
H10 H 0.3600 1.2776 0.6909 0.019 Uiso 1 1 calc R . . . .
C11 C 0.1649(3) 1.1697(3) 0.71698(17) 0.0136(6) Uani 1 1 d . . . . .
H11 H 0.1142 1.2393 0.7455 0.016 Uiso 1 1 calc R . . . .
C12 C 0.0935(3) 1.0449(3) 0.70685(17) 0.0138(6) Uani 1 1 d . . . . .
H12 H -0.0082 1.0281 0.7270 0.017 Uiso 1 1 calc R . . . .
C13 C 0.1744(3) 0.9443(3) 0.66638(17) 0.0134(6) Uani 1 1 d . . . . .
H13 H 0.1296 0.8573 0.6585 0.016 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Se1 C1 1.805(3) . ?
Fe1 N1 1.955(2) 3_666 ?
Fe1 N1 1.955(2) . ?
Fe1 N2 2.014(2) . ?
Fe1 N2 2.014(2) 3_666 ?
Fe1 N3 1.956(2) 3_666 ?
Fe1 N3 1.956(2) . ?
N1 C1 1.159(4) . ?
N2 C2 1.341(4) . ?
N2 C6 1.365(4) . ?
N3 N4 1.358(3) . ?
N3 C7 1.328(4) . ?
N4 C8 1.320(4) . ?
N5 N6 1.427(3) . ?
N5 C7 1.357(4) . ?
N5 C8 1.374(3) . ?
N6 H6A 0.95(4) . ?
N6 H6B 0.91(4) . ?
N7 C9 1.338(4) . ?
N7 C10 1.339(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.395(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.386(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.386(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.390(4) . ?
C6 C7 1.452(4) . ?
C8 C9 1.467(4) . ?
C9 C13 1.394(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.398(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.385(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.398(4) . ?
C13 H13 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(11) 3_666 . ?
N1 Fe1 N2 89.83(9) . 3_666 ?
N1 Fe1 N2 90.17(9) 3_666 3_666 ?
N1 Fe1 N2 90.17(9) . . ?
N1 Fe1 N2 89.83(9) 3_666 . ?
N1 Fe1 N3 92.13(10) 3_666 . ?
N1 Fe1 N3 87.88(10) . . ?
N1 Fe1 N3 87.88(10) 3_666 3_666 ?
N1 Fe1 N3 92.12(10) . 3_666 ?
N2 Fe1 N2 180.0 3_666 . ?
N3 Fe1 N2 100.08(10) . 3_666 ?
N3 Fe1 N2 79.92(10) . . ?
N3 Fe1 N2 79.92(10) 3_666 3_666 ?
N3 Fe1 N2 100.08(10) 3_666 . ?
N3 Fe1 N3 180.0 . 3_666 ?
C1 N1 Fe1 171.5(2) . . ?
C2 N2 Fe1 126.4(2) . . ?
C2 N2 C6 117.5(2) . . ?
C6 N2 Fe1 116.10(18) . . ?
N4 N3 Fe1 136.18(18) . . ?
C7 N3 Fe1 115.13(19) . . ?
C7 N3 N4 108.6(2) . . ?
C8 N4 N3 107.2(2) . . ?
C7 N5 N6 125.0(2) . . ?
C7 N5 C8 105.3(2) . . ?
C8 N5 N6 129.6(2) . . ?
N5 N6 H6A 103(2) . . ?
N5 N6 H6B 107(2) . . ?
H6A N6 H6B 104(3) . . ?
C9 N7 C10 117.0(2) . . ?
N1 C1 Se1 177.9(3) . . ?
N2 C2 H2 118.8 . . ?
N2 C2 C3 122.4(3) . . ?
C3 C2 H2 118.8 . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.6(3) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 H4 120.6 . . ?
C5 C4 C3 118.8(3) . . ?
C5 C4 H4 120.6 . . ?
C4 C5 H5 120.7 . . ?
C4 C5 C6 118.6(3) . . ?
C6 C5 H5 120.7 . . ?
N2 C6 C5 123.1(3) . . ?
N2 C6 C7 110.0(2) . . ?
C5 C6 C7 126.8(3) . . ?
N3 C7 N5 109.1(2) . . ?
N3 C7 C6 118.2(2) . . ?
N5 C7 C6 132.4(3) . . ?
N4 C8 N5 109.8(2) . . ?
N4 C8 C9 123.9(2) . . ?
N5 C8 C9 126.2(3) . . ?
N7 C9 C8 116.6(2) . . ?
N7 C9 C13 124.2(3) . . ?
C13 C9 C8 119.2(3) . . ?
N7 C10 H10 118.3 . . ?
N7 C10 C11 123.3(3) . . ?
C11 C10 H10 118.3 . . ?
C10 C11 H11 120.6 . . ?
C12 C11 C10 118.9(3) . . ?
C12 C11 H11 120.6 . . ?
C11 C12 H12 120.7 . . ?
C11 C12 C13 118.6(3) . . ?
C13 C12 H12 120.7 . . ?
C9 C13 C12 117.9(3) . . ?
C9 C13 H13 121.0 . . ?
C12 C13 H13 121.0 . . ?

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
N6 H6A Se1 0.95(4) 2.65(4) 3.467(3) 144(3) 4_676
N6 H6B N7 0.91(4) 2.14(3) 2.855(4) 135(3) .
C2 H2 N4 0.95 2.35 3.133(4) 140.0 3_666

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
Fe1 N2 C2 C3 -177.0(2) . . . . ?
Fe1 N2 C6 C5 175.1(2) . . . . ?
Fe1 N2 C6 C7 -8.0(3) . . . . ?
Fe1 N3 N4 C8 -176.6(2) . . . . ?
Fe1 N3 C7 N5 177.36(17) . . . . ?
Fe1 N3 C7 C6 2.3(3) . . . . ?
N2 C2 C3 C4 1.3(4) . . . . ?
N2 C6 C7 N3 3.7(4) . . . . ?
N2 C6 C7 N5 -169.9(3) . . . . ?
N3 N4 C8 N5 1.1(3) . . . . ?
N3 N4 C8 C9 -177.1(2) . . . . ?
N4 N3 C7 N5 0.9(3) . . . . ?
N4 N3 C7 C6 -174.1(2) . . . . ?
N4 C8 C9 N7 -173.0(3) . . . . ?
N4 C8 C9 C13 7.6(4) . . . . ?
N5 C8 C9 N7 9.1(4) . . . . ?
N5 C8 C9 C13 -170.3(3) . . . . ?
N6 N5 C7 N3 176.1(2) . . . . ?
N6 N5 C7 C6 -9.9(5) . . . . ?
N6 N5 C8 N4 -176.6(3) . . . . ?
N6 N5 C8 C9 1.6(5) . . . . ?
N7 C9 C13 C12 -1.9(4) . . . . ?
N7 C10 C11 C12 -1.1(4) . . . . ?
C2 N2 C6 C5 -3.7(4) . . . . ?
C2 N2 C6 C7 173.3(2) . . . . ?
C2 C3 C4 C5 -2.3(4) . . . . ?
C3 C4 C5 C6 0.4(4) . . . . ?
C4 C5 C6 N2 2.7(4) . . . . ?
C4 C5 C6 C7 -173.7(3) . . . . ?
C5 C6 C7 N3 -179.4(3) . . . . ?
C5 C6 C7 N5 6.9(5) . . . . ?
C6 N2 C2 C3 1.6(4) . . . . ?
C7 N3 N4 C8 -1.2(3) . . . . ?
C7 N5 C8 N4 -0.6(3) . . . . ?
C7 N5 C8 C9 177.6(3) . . . . ?
C8 N5 C7 N3 -0.2(3) . . . . ?
C8 N5 C7 C6 173.9(3) . . . . ?
C8 C9 C13 C12 177.4(2) . . . . ?
C9 N7 C10 C11 -1.1(4) . . . . ?
C10 N7 C9 C8 -176.7(2) . . . . ?
C10 N7 C9 C13 2.6(4) . . . . ?
C10 C11 C12 C13 1.7(4) . . . . ?
C11 C12 C13 C9 -0.4(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_250K
_database_code_depnum_ccdc_archive 'CCDC 1862062'
_audit_update_record             
;
2018-08-14 deposited with the CCDC.
2018-10-09 downloaded from the CCDC.
;
_audit_creation_date             2018-08-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H20 Fe N14 Se2'
_chemical_formula_sum            'C26 H20 Fe N14 Se2'
_chemical_formula_weight         742.33
_chemical_melting_point          ?
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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.5815(4)
_cell_length_b                   10.1622(5)
_cell_length_c                   16.5208(9)
_cell_angle_alpha                90
_cell_angle_beta                 93.2926(10)
_cell_angle_gamma                90
_cell_volume                     1438.35(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3987
_cell_measurement_temperature    250(2)
_cell_measurement_theta_max      27.066
_cell_measurement_theta_min      2.354
_shelx_estimated_absorpt_T_max   0.637
_shelx_estimated_absorpt_T_min   0.499
_exptl_absorpt_coefficient_mu    3.100
_exptl_absorpt_correction_T_max  0.6473
_exptl_absorpt_correction_T_min  0.4975
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction (numerical 
with multi-scan). wR2(int) was 0.0729 before and 0.0480 after correction. 
The Ratio of minimum to maximum transmission is 0.7686. The λ/2 
correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.714
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             736
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 1.00 0.00 0.105
0.00 -1.00 0.00 0.105
1.00 0.00 1.00 0.130
-1.00 0.00 1.00 0.130
0.00 0.00 -1.00 0.080
0.00 0.00 1.00 0.080
-1.00 0.00 -1.00 0.130
1.00 0.00 -1.00 0.130

_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_av_unetI/netI     0.0343
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8953
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.367
_diffrn_reflns_theta_min         2.354
_diffrn_ambient_temperature      250(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker SMART CCD 1K area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 1K area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2403
_reflns_number_total             2938
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v6.45A (Bruker, 2003)'
_computing_data_collection       'SMART v5.049 (Bruker, 1999)'
_computing_data_reduction        'SAINT v6.45A (Bruker, 2003)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS-1997 (Sheldrick, 2008)'
_refine_diff_density_max         0.722
_refine_diff_density_min         -0.563
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         2938
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0514
_refine_ls_R_factor_gt           0.0373
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0354P)²+0.8559P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0815
_refine_ls_wR_factor_ref         0.0870
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C10(H10), C11(H11), C12(H12), C13(H13)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
Se1 Se 0.26217(4) 0.72851(4) 0.25406(2) 0.05366(14) Uani 1 1 d . . . . .
Fe1 Fe 0.500000 0.500000 0.500000 0.02981(15) Uani 1 2 d S T P . .
N1 N 0.3951(3) 0.5705(3) 0.39066(18) 0.0433(7) Uani 1 1 d . . . . .
N2 N 0.7159(3) 0.5984(3) 0.47461(16) 0.0391(6) Uani 1 1 d . . . . .
N3 N 0.4750(3) 0.6883(2) 0.54776(16) 0.0387(6) Uani 1 1 d . . . . .
N4 N 0.3576(3) 0.7562(2) 0.58127(16) 0.0363(6) Uani 1 1 d . . . . .
N5 N 0.5645(3) 0.8828(2) 0.57879(15) 0.0363(6) Uani 1 1 d . . . . .
N6 N 0.6735(3) 0.9884(3) 0.5918(2) 0.0466(7) Uani 1 1 d . . . . .
H6A H 0.736(4) 0.964(3) 0.646(2) 0.056 Uiso 1 1 d R . . . .
H6B H 0.616(4) 1.053(4) 0.603(2) 0.056 Uiso 1 1 d R . . . .
N7 N 0.3896(3) 1.0944(3) 0.64705(17) 0.0422(6) Uani 1 1 d . . . . .
C1 C 0.3410(3) 0.6310(3) 0.3369(2) 0.0369(7) Uani 1 1 d . . . . .
C2 C 0.8298(4) 0.5469(4) 0.4332(2) 0.0482(8) Uani 1 1 d . . . . .
H2 H 0.814338 0.463696 0.409211 0.058 Uiso 1 1 calc R . . . .
C3 C 0.9700(4) 0.6110(4) 0.4239(2) 0.0567(10) Uani 1 1 d . . . . .
H3 H 1.047333 0.572695 0.393414 0.068 Uiso 1 1 calc R . . . .
C4 C 0.9941(4) 0.7315(4) 0.4601(3) 0.0587(10) Uani 1 1 d . . . . .
H4 H 1.089205 0.775930 0.455373 0.070 Uiso 1 1 calc R . . . .
C5 C 0.8778(4) 0.7873(4) 0.5034(2) 0.0506(9) Uani 1 1 d . . . . .
H5 H 0.892637 0.869256 0.529137 0.061 Uiso 1 1 calc R . . . .
C6 C 0.7388(3) 0.7189(3) 0.50787(19) 0.0376(7) Uani 1 1 d . . . . .
C7 C 0.5994(3) 0.7651(3) 0.54548(19) 0.0354(7) Uani 1 1 d . . . . .
C8 C 0.4129(3) 0.8729(3) 0.59992(19) 0.0359(7) Uani 1 1 d . . . . .
C9 C 0.3237(4) 0.9755(3) 0.64011(19) 0.0365(7) Uani 1 1 d . . . . .
C10 C 0.3119(4) 1.1859(3) 0.6862(2) 0.0484(8) Uani 1 1 d . . . . .
H10 H 0.357395 1.269562 0.693109 0.058 Uiso 1 1 calc R . . . .
C11 C 0.1677(4) 1.1642(3) 0.7173(2) 0.0462(8) Uani 1 1 d . . . . .
H11 H 0.117973 1.231400 0.745161 0.055 Uiso 1 1 calc R . . . .
C12 C 0.0981(4) 1.0430(3) 0.7068(2) 0.0461(8) Uani 1 1 d . . . . .
H12 H -0.001082 1.026530 0.726019 0.055 Uiso 1 1 calc R . . . .
C13 C 0.1784(4) 0.9447(3) 0.6670(2) 0.0421(8) Uani 1 1 d . . . . .
H13 H 0.134942 0.860546 0.658678 0.051 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Se1 C1 1.791(3) . ?
Fe1 N1 2.098(3) . ?
Fe1 N1 2.098(3) 3_666 ?
Fe1 N2 2.168(3) . ?
Fe1 N2 2.168(3) 3_666 ?
Fe1 N3 2.086(3) . ?
Fe1 N3 2.086(3) 3_666 ?
N1 C1 1.155(4) . ?
N2 C2 1.332(4) . ?
N2 C6 1.352(4) . ?
N3 N4 1.365(3) . ?
N3 C7 1.325(4) . ?
N4 C8 1.307(4) . ?
N5 N6 1.433(4) . ?
N5 C7 1.357(4) . ?
N5 C8 1.370(4) . ?
N6 H6A 1.05(4) . ?
N6 H6B 0.85(4) . ?
N7 C9 1.337(4) . ?
N7 C10 1.333(4) . ?
C2 H2 0.9400 . ?
C2 C3 1.384(5) . ?
C3 H3 0.9400 . ?
C3 C4 1.373(6) . ?
C4 H4 0.9400 . ?
C4 C5 1.382(5) . ?
C5 H5 0.9400 . ?
C5 C6 1.387(4) . ?
C6 C7 1.457(4) . ?
C8 C9 1.473(4) . ?
C9 C13 1.383(4) . ?
C10 H10 0.9400 . ?
C10 C11 1.384(5) . ?
C11 H11 0.9400 . ?
C11 C12 1.375(5) . ?
C12 H12 0.9400 . ?
C12 C13 1.399(5) . ?
C13 H13 0.9400 . ?

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 N2 89.71(10) . 3_666 ?
N1 Fe1 N2 90.29(10) . . ?
N1 Fe1 N2 90.29(10) 3_666 3_666 ?
N1 Fe1 N2 89.71(10) 3_666 . ?
N2 Fe1 N2 180.0 . 3_666 ?
N3 Fe1 N1 92.07(11) . 3_666 ?
N3 Fe1 N1 87.93(11) . . ?
N3 Fe1 N1 92.07(11) 3_666 . ?
N3 Fe1 N1 87.93(11) 3_666 3_666 ?
N3 Fe1 N2 104.02(10) 3_666 . ?
N3 Fe1 N2 75.98(10) 3_666 3_666 ?
N3 Fe1 N2 104.02(10) . 3_666 ?
N3 Fe1 N2 75.98(10) . . ?
N3 Fe1 N3 180.0 3_666 . ?
C1 N1 Fe1 167.8(3) . . ?
C2 N2 Fe1 125.4(2) . . ?
C2 N2 C6 118.1(3) . . ?
C6 N2 Fe1 116.42(19) . . ?
N4 N3 Fe1 135.40(19) . . ?
C7 N3 Fe1 115.4(2) . . ?
C7 N3 N4 109.2(2) . . ?
C8 N4 N3 106.7(2) . . ?
C7 N5 N6 124.3(3) . . ?
C7 N5 C8 105.9(2) . . ?
C8 N5 N6 129.7(3) . . ?
N5 N6 H6A 104(2) . . ?
N5 N6 H6B 103(3) . . ?
H6A N6 H6B 106(3) . . ?
C10 N7 C9 116.8(3) . . ?
N1 C1 Se1 178.1(3) . . ?
N2 C2 H2 118.6 . . ?
N2 C2 C3 122.7(4) . . ?
C3 C2 H2 118.6 . . ?
C2 C3 H3 120.6 . . ?
C4 C3 C2 118.8(3) . . ?
C4 C3 H3 120.6 . . ?
C3 C4 H4 120.1 . . ?
C3 C4 C5 119.8(3) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 121.0 . . ?
C4 C5 C6 118.0(4) . . ?
C6 C5 H5 121.0 . . ?
N2 C6 C5 122.6(3) . . ?
N2 C6 C7 111.2(3) . . ?
C5 C6 C7 126.2(3) . . ?
N3 C7 N5 108.1(3) . . ?
N3 C7 C6 120.3(3) . . ?
N5 C7 C6 131.5(3) . . ?
N4 C8 N5 110.1(3) . . ?
N4 C8 C9 123.8(3) . . ?
N5 C8 C9 126.0(3) . . ?
N7 C9 C8 116.7(3) . . ?
N7 C9 C13 124.2(3) . . ?
C13 C9 C8 119.1(3) . . ?
N7 C10 H10 118.3 . . ?
N7 C10 C11 123.5(3) . . ?
C11 C10 H10 118.3 . . ?
C10 C11 H11 120.4 . . ?
C12 C11 C10 119.2(3) . . ?
C12 C11 H11 120.4 . . ?
C11 C12 H12 120.8 . . ?
C11 C12 C13 118.4(3) . . ?
C13 C12 H12 120.8 . . ?
C9 C13 C12 117.9(3) . . ?
C9 C13 H13 121.1 . . ?
C12 C13 H13 121.1 . . ?

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
_geom_hbond_publ_flag
N6 H6A Se1 1.05(4) 2.65(4) 3.519(3) 141(3) 4_676 yes
N6 H6B N7 0.85(4) 2.15(4) 2.860(4) 140(3) . yes
C2 H2 N4 0.94 2.69 3.477(4) 142.0 3_666 yes

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
Fe1 N2 C2 C3 -175.2(3) . . . . ?
Fe1 N2 C6 C5 173.4(2) . . . . ?
Fe1 N2 C6 C7 -8.1(3) . . . . ?
Fe1 N3 N4 C8 -179.8(2) . . . . ?
Fe1 N3 C7 N5 -179.77(19) . . . . ?
Fe1 N3 C7 C6 2.9(4) . . . . ?
N2 C2 C3 C4 1.2(6) . . . . ?
N2 C6 C7 N3 3.6(4) . . . . ?
N2 C6 C7 N5 -173.1(3) . . . . ?
N3 N4 C8 N5 0.3(3) . . . . ?
N3 N4 C8 C9 -178.0(3) . . . . ?
N4 N3 C7 N5 1.0(3) . . . . ?
N4 N3 C7 C6 -176.3(3) . . . . ?
N4 C8 C9 N7 -172.8(3) . . . . ?
N4 C8 C9 C13 6.3(5) . . . . ?
N5 C8 C9 N7 9.2(5) . . . . ?
N5 C8 C9 C13 -171.7(3) . . . . ?
N6 N5 C7 N3 175.7(3) . . . . ?
N6 N5 C7 C6 -7.4(5) . . . . ?
N6 N5 C8 N4 -176.0(3) . . . . ?
N6 N5 C8 C9 2.3(5) . . . . ?
N7 C9 C13 C12 -2.7(5) . . . . ?
N7 C10 C11 C12 -0.9(5) . . . . ?
C2 N2 C6 C5 -2.9(5) . . . . ?
C2 N2 C6 C7 175.6(3) . . . . ?
C2 C3 C4 C5 -1.2(6) . . . . ?
C3 C4 C5 C6 -0.8(5) . . . . ?
C4 C5 C6 N2 2.9(5) . . . . ?
C4 C5 C6 C7 -175.4(3) . . . . ?
C5 C6 C7 N3 -178.0(3) . . . . ?
C5 C6 C7 N5 5.4(6) . . . . ?
C6 N2 C2 C3 0.8(5) . . . . ?
C7 N3 N4 C8 -0.8(3) . . . . ?
C7 N5 C8 N4 0.3(3) . . . . ?
C7 N5 C8 C9 178.5(3) . . . . ?
C8 N5 C7 N3 -0.8(3) . . . . ?
C8 N5 C7 C6 176.1(3) . . . . ?
C8 C9 C13 C12 178.3(3) . . . . ?
C9 N7 C10 C11 -1.7(5) . . . . ?
C10 N7 C9 C8 -177.4(3) . . . . ?
C10 N7 C9 C13 3.6(5) . . . . ?
C10 C11 C12 C13 1.8(5) . . . . ?
C11 C12 C13 C9 -0.1(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_50K
_database_code_depnum_ccdc_archive 'CCDC 1862057'
_audit_update_record             
;
2018-08-14 deposited with the CCDC.
2018-10-09 downloaded from the CCDC.
;
_audit_creation_date             2018-08-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H20 Fe N14 Se2'
_chemical_formula_sum            'C26 H20 Fe N14 Se2'
_chemical_formula_weight         742.33
_chemical_melting_point          ?
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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.4368(5)
_cell_length_b                   9.9497(6)
_cell_length_c                   16.3497(10)
_cell_angle_alpha                90
_cell_angle_beta                 93.1257(13)
_cell_angle_gamma                90
_cell_volume                     1370.41(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5450
_cell_measurement_temperature    50(2)
_cell_measurement_theta_max      28.289
_cell_measurement_theta_min      2.397
_shelx_estimated_absorpt_T_max   0.716
_shelx_estimated_absorpt_T_min   0.485
_exptl_absorpt_coefficient_mu    3.254
_exptl_absorpt_correction_T_max  0.7517
_exptl_absorpt_correction_T_min  0.4300
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction (numerical 
with multi-scan). wR2(int) was 0.0644 before and 0.0484 after correction. 
The Ratio of minimum to maximum transmission is 0.5718. The λ/2 
correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.799
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             736
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 0.00 1.00 0.050
0.00 0.00 -1.00 0.060
2.00 0.00 -1.00 0.120
-2.00 0.00 -1.00 0.120
0.00 1.00 0.00 0.160
0.00 -1.00 0.00 0.160
0.00 -1.00 -2.00 0.100
0.00 1.00 -2.00 0.100

_exptl_crystal_preparation       
;
Slow diffusion of abpt ligand in methanol solution into 1:1 methanol:water 
Fe2+/2(NCSe-) solution.
;
_exptl_crystal_recrystallization_method 'water/methanol slow diffusion'
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_av_unetI/netI     0.0397
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            9150
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         28.275
_diffrn_reflns_theta_min         2.397
_diffrn_ambient_temperature      50(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker SMART CCD 1K area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 1K area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_special_details          
'Oxford Cryosystems N-HeliX cooling device was used for low temperature studies'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2933
_reflns_number_total             3380
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v6.45A (Bruker, 2003)'
_computing_data_collection       'SMART v5.049 (Bruker, 1999)'
_computing_data_reduction        'SAINT v6.45A (Bruker, 2003)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS-1997 (Sheldrick, 2008)'
_refine_diff_density_max         0.807
_refine_diff_density_min         -0.647
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         3380
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0352
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0249P)²+2.3117P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0742
_refine_ls_wR_factor_ref         0.0769
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C10(H10), C11(H11), C12(H12), C13(H13)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
Se1 Se 0.26309(3) 0.72365(3) 0.25577(2) 0.01593(8) Uani 1 1 d . . . . .
Fe1 Fe 0.500000 0.500000 0.500000 0.00870(12) Uani 1 2 d S T P . .
N1 N 0.4019(2) 0.5710(2) 0.39827(13) 0.0111(4) Uani 1 1 d . . . . .
N2 N 0.7087(3) 0.5829(2) 0.47327(14) 0.0131(5) Uani 1 1 d . . . . .
N3 N 0.4767(3) 0.6787(2) 0.54780(14) 0.0137(5) Uani 1 1 d . . . . .
N4 N 0.3571(3) 0.7497(2) 0.57966(14) 0.0121(5) Uani 1 1 d . . . . .
N5 N 0.5684(3) 0.8787(2) 0.57780(14) 0.0139(5) Uani 1 1 d . . . . .
N6 N 0.6791(3) 0.9866(2) 0.59006(16) 0.0168(5) Uani 1 1 d . . . . .
H6A H 0.735(4) 0.966(3) 0.641(2) 0.020 Uiso 1 1 d R . . . .
H6B H 0.616(4) 1.060(4) 0.600(2) 0.020 Uiso 1 1 d R . . . .
N7 N 0.3909(3) 1.0965(2) 0.64470(14) 0.0147(5) Uani 1 1 d . . . . .
C1 C 0.3455(3) 0.6288(3) 0.34248(16) 0.0122(5) Uani 1 1 d . . . . .
C2 C 0.8191(3) 0.5276(3) 0.42731(17) 0.0143(5) Uani 1 1 d . . . . .
H2 H 0.797597 0.442897 0.402336 0.017 Uiso 1 1 calc R . . . .
C3 C 0.9640(3) 0.5901(3) 0.41496(17) 0.0153(5) Uani 1 1 d . . . . .
H3 H 1.038305 0.549414 0.381061 0.018 Uiso 1 1 calc R . . . .
C4 C 0.9983(3) 0.7124(3) 0.45274(17) 0.0166(6) Uani 1 1 d . . . . .
H4 H 1.097851 0.754890 0.446690 0.020 Uiso 1 1 calc R . . . .
C5 C 0.8850(3) 0.7717(3) 0.49949(17) 0.0155(5) Uani 1 1 d . . . . .
H5 H 0.905363 0.855376 0.525993 0.019 Uiso 1 1 calc R . . . .
C6 C 0.7416(3) 0.7061(3) 0.50666(16) 0.0135(5) Uani 1 1 d . . . . .
C7 C 0.6033(3) 0.7570(3) 0.54586(16) 0.0132(5) Uani 1 1 d . . . . .
C8 C 0.4137(3) 0.8699(3) 0.59842(16) 0.0133(5) Uani 1 1 d . . . . .
C9 C 0.3227(3) 0.9754(3) 0.63796(17) 0.0135(5) Uani 1 1 d . . . . .
C10 C 0.3125(3) 1.1912(3) 0.68469(17) 0.0168(6) Uani 1 1 d . . . . .
H10 H 0.359794 1.277449 0.691262 0.020 Uiso 1 1 calc R . . . .
C11 C 0.1651(3) 1.1696(3) 0.71710(16) 0.0143(5) Uani 1 1 d . . . . .
H11 H 0.114550 1.239301 0.745655 0.017 Uiso 1 1 calc R . . . .
C12 C 0.0937(3) 1.0448(3) 0.70700(17) 0.0150(5) Uani 1 1 d . . . . .
H12 H -0.007840 1.027904 0.727267 0.018 Uiso 1 1 calc R . . . .
C13 C 0.1746(3) 0.9443(3) 0.66620(16) 0.0143(5) Uani 1 1 d . . . . .
H13 H 0.129635 0.857466 0.658068 0.017 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Se1 C1 1.810(3) . ?
Fe1 N1 1.949(2) . ?
Fe1 N1 1.949(2) 3_666 ?
Fe1 N2 2.014(2) 3_666 ?
Fe1 N2 2.014(2) . ?
Fe1 N3 1.957(2) . ?
Fe1 N3 1.957(2) 3_666 ?
N1 C1 1.159(3) . ?
N2 C2 1.345(4) . ?
N2 C6 1.364(3) . ?
N3 N4 1.358(3) . ?
N3 C7 1.323(3) . ?
N4 C8 1.318(3) . ?
N5 N6 1.430(3) . ?
N5 C7 1.358(3) . ?
N5 C8 1.368(3) . ?
N6 H6A 0.96(3) . ?
N6 H6B 0.92(4) . ?
N7 C9 1.337(3) . ?
N7 C10 1.342(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.396(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.388(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.387(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.385(4) . ?
C6 C7 1.453(4) . ?
C8 C9 1.471(4) . ?
C9 C13 1.391(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.394(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.386(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.400(4) . ?
C13 H13 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(12) . 3_666 ?
N1 Fe1 N2 89.90(9) . 3_666 ?
N1 Fe1 N2 90.10(9) 3_666 3_666 ?
N1 Fe1 N2 90.10(9) . . ?
N1 Fe1 N2 89.90(9) 3_666 . ?
N1 Fe1 N3 92.05(9) . 3_666 ?
N1 Fe1 N3 87.95(9) 3_666 3_666 ?
N1 Fe1 N3 87.95(9) . . ?
N1 Fe1 N3 92.05(9) 3_666 . ?
N2 Fe1 N2 180.0 . 3_666 ?
N3 Fe1 N2 100.24(9) . 3_666 ?
N3 Fe1 N2 79.76(9) . . ?
N3 Fe1 N2 79.76(9) 3_666 3_666 ?
N3 Fe1 N2 100.24(9) 3_666 . ?
N3 Fe1 N3 180.0 3_666 . ?
C1 N1 Fe1 171.4(2) . . ?
C2 N2 Fe1 126.40(19) . . ?
C2 N2 C6 117.3(2) . . ?
C6 N2 Fe1 116.25(18) . . ?
N4 N3 Fe1 135.92(18) . . ?
C7 N3 Fe1 115.23(18) . . ?
C7 N3 N4 108.7(2) . . ?
C8 N4 N3 107.1(2) . . ?
C7 N5 N6 124.7(2) . . ?
C7 N5 C8 105.5(2) . . ?
C8 N5 N6 129.6(2) . . ?
N5 N6 H6A 105(2) . . ?
N5 N6 H6B 104(2) . . ?
H6A N6 H6B 106(3) . . ?
C9 N7 C10 116.8(2) . . ?
N1 C1 Se1 177.9(2) . . ?
N2 C2 H2 118.8 . . ?
N2 C2 C3 122.5(3) . . ?
C3 C2 H2 118.8 . . ?
C2 C3 H3 120.4 . . ?
C4 C3 C2 119.3(3) . . ?
C4 C3 H3 120.4 . . ?
C3 C4 H4 120.5 . . ?
C5 C4 C3 119.0(3) . . ?
C5 C4 H4 120.5 . . ?
C4 C5 H5 120.7 . . ?
C6 C5 C4 118.5(3) . . ?
C6 C5 H5 120.7 . . ?
N2 C6 C5 123.3(2) . . ?
N2 C6 C7 109.8(2) . . ?
C5 C6 C7 126.8(3) . . ?
N3 C7 N5 108.8(2) . . ?
N3 C7 C6 118.3(2) . . ?
N5 C7 C6 132.6(2) . . ?
N4 C8 N5 109.8(2) . . ?
N4 C8 C9 124.0(2) . . ?
N5 C8 C9 126.2(2) . . ?
N7 C9 C8 116.5(2) . . ?
N7 C9 C13 124.3(2) . . ?
C13 C9 C8 119.1(2) . . ?
N7 C10 H10 118.3 . . ?
N7 C10 C11 123.4(3) . . ?
C11 C10 H10 118.3 . . ?
C10 C11 H11 120.5 . . ?
C12 C11 C10 118.9(3) . . ?
C12 C11 H11 120.5 . . ?
C11 C12 H12 120.8 . . ?
C11 C12 C13 118.4(3) . . ?
C13 C12 H12 120.8 . . ?
C9 C13 C12 118.0(2) . . ?
C9 C13 H13 121.0 . . ?
C12 C13 H13 121.0 . . ?

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
_geom_hbond_publ_flag
N6 H6A Se1 0.96(3) 2.66(3) 3.465(3) 141(3) 4_676 yes
N6 H6B N7 0.92(4) 2.10(3) 2.853(3) 137(3) . yes
C2 H2 N4 0.95 2.35 3.134(3) 139.9 3_666 yes

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
Fe1 N2 C2 C3 -177.07(19) . . . . ?
Fe1 N2 C6 C5 174.8(2) . . . . ?
Fe1 N2 C6 C7 -7.9(3) . . . . ?
Fe1 N3 N4 C8 -176.7(2) . . . . ?
Fe1 N3 C7 N5 177.58(17) . . . . ?
Fe1 N3 C7 C6 2.3(3) . . . . ?
N2 C2 C3 C4 1.5(4) . . . . ?
N2 C6 C7 N3 3.7(3) . . . . ?
N2 C6 C7 N5 -170.2(3) . . . . ?
N3 N4 C8 N5 1.0(3) . . . . ?
N3 N4 C8 C9 -177.2(2) . . . . ?
N4 N3 C7 N5 1.1(3) . . . . ?
N4 N3 C7 C6 -174.2(2) . . . . ?
N4 C8 C9 N7 -172.9(2) . . . . ?
N4 C8 C9 C13 7.6(4) . . . . ?
N5 C8 C9 N7 9.2(4) . . . . ?
N5 C8 C9 C13 -170.3(3) . . . . ?
N6 N5 C7 N3 176.2(2) . . . . ?
N6 N5 C7 C6 -9.4(5) . . . . ?
N6 N5 C8 N4 -176.8(2) . . . . ?
N6 N5 C8 C9 1.4(4) . . . . ?
N7 C9 C13 C12 -2.4(4) . . . . ?
N7 C10 C11 C12 -0.9(4) . . . . ?
C2 N2 C6 C5 -4.0(4) . . . . ?
C2 N2 C6 C7 173.4(2) . . . . ?
C2 C3 C4 C5 -2.3(4) . . . . ?
C3 C4 C5 C6 0.0(4) . . . . ?
C4 C5 C6 N2 3.2(4) . . . . ?
C4 C5 C6 C7 -173.7(3) . . . . ?
C5 C6 C7 N3 -179.1(3) . . . . ?
C5 C6 C7 N5 7.0(5) . . . . ?
C6 N2 C2 C3 1.5(4) . . . . ?
C7 N3 N4 C8 -1.3(3) . . . . ?
C7 N5 C8 N4 -0.3(3) . . . . ?
C7 N5 C8 C9 177.9(3) . . . . ?
C8 N5 C7 N3 -0.5(3) . . . . ?
C8 N5 C7 C6 173.9(3) . . . . ?
C8 C9 C13 C12 177.1(2) . . . . ?
C9 N7 C10 C11 -1.4(4) . . . . ?
C10 N7 C9 C8 -176.5(2) . . . . ?
C10 N7 C9 C13 3.0(4) . . . . ?
C10 C11 C12 C13 1.5(4) . . . . ?
C11 C12 C13 C9 0.0(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_100K
_database_code_depnum_ccdc_archive 'CCDC 1862059'
_audit_update_record             
;
2018-08-14 deposited with the CCDC.
2018-10-09 downloaded from the CCDC.
;
_audit_creation_date             2018-08-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            '[Fe(abpt)2(NCSe)2] polymorph A'
_chemical_name_systematic        
bis(4-amino-3,5-bis(pyridin-2-yl)-1,2,4-triazole)-bis(isoselenocyanato)-iron(II)
_chemical_formula_moiety         'C26 H20 Fe N14 Se2'
_chemical_formula_sum            'C26 H20 Fe N14 Se2'
_chemical_formula_weight         742.33
_chemical_melting_point          ?
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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.4499(6)
_cell_length_b                   9.9648(6)
_cell_length_c                   16.3673(10)
_cell_angle_alpha                90
_cell_angle_beta                 93.1342(13)
_cell_angle_gamma                90
_cell_volume                     1376.09(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5483
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.273
_cell_measurement_theta_min      2.394
_shelx_estimated_absorpt_T_max   0.625
_shelx_estimated_absorpt_T_min   0.486
_exptl_absorpt_coefficient_mu    3.240
_exptl_absorpt_correction_T_max  0.7613
_exptl_absorpt_correction_T_min  0.4376
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
'SADABS-2012/1 (Bruker,2012) was used for absorption correction (numerical with multi-scan). wR2(int) was 0.0677 before and 0.0502 after correction. The Ratio of minimum to maximum transmission is 0.5748. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.792
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             736
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 0.00 1.00 0.050
0.00 0.00 -1.00 0.060
2.00 0.00 -1.00 0.120
-2.00 0.00 -1.00 0.120
0.00 1.00 0.00 0.160
0.00 -1.00 0.00 0.160
0.00 -1.00 -2.00 0.100
0.00 1.00 -2.00 0.100

_exptl_crystal_preparation       
'Slow diffusion of abpt ligand in methanol solution into 1:1 methanol:water Fe2+/2(NCSe-) solution'
_exptl_crystal_recrystallization_method 'water/methanol slow diffusion'
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_av_unetI/netI     0.0386
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            9170
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         28.276
_diffrn_reflns_theta_min         2.394
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker SMART CCD 1K area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 1K area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_special_details          
'Oxford Cryosystems N-HeliX cooling device was used for low temperature studies'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2922
_reflns_number_total             3399
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v6.45A (Bruker, 2003)'
_computing_data_collection       'SMART v5.049 (Bruker, 1999)'
_computing_data_reduction        'SAINT v6.45A (Bruker, 2003)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS-1997 (Sheldrick, 2008)'
_refine_diff_density_max         0.928
_refine_diff_density_min         -0.611
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         3399
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0454
_refine_ls_R_factor_gt           0.0356
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0259P)²+2.2372P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0753
_refine_ls_wR_factor_ref         0.0785
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C10(H10), C11(H11), C12(H12), C13(H13)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
Se1 Se 0.26273(3) 0.72345(3) 0.25632(2) 0.02251(9) Uani 1 1 d . . . . .
Fe1 Fe 0.500000 0.500000 0.500000 0.01264(12) Uani 1 2 d S T P . .
N1 N 0.4016(2) 0.5708(2) 0.39842(14) 0.0160(5) Uani 1 1 d . . . . .
N2 N 0.7083(3) 0.5830(2) 0.47345(14) 0.0168(5) Uani 1 1 d . . . . .
N3 N 0.4767(3) 0.6781(2) 0.54795(14) 0.0177(5) Uani 1 1 d . . . . .
N4 N 0.3569(3) 0.7488(2) 0.57994(14) 0.0159(5) Uani 1 1 d . . . . .
N5 N 0.5680(3) 0.8781(2) 0.57764(14) 0.0179(5) Uani 1 1 d . . . . .
N6 N 0.6782(3) 0.9858(3) 0.59020(16) 0.0217(5) Uani 1 1 d . . . . .
H6A H 0.733(4) 0.966(3) 0.640(2) 0.026 Uiso 1 1 d R . . . .
H6B H 0.616(4) 1.058(4) 0.603(2) 0.026 Uiso 1 1 d R . . . .
N7 N 0.3907(3) 1.0955(2) 0.64479(14) 0.0200(5) Uani 1 1 d . . . . .
C1 C 0.3458(3) 0.6286(3) 0.34258(17) 0.0164(5) Uani 1 1 d . . . . .
C2 C 0.8190(3) 0.5282(3) 0.42794(17) 0.0199(6) Uani 1 1 d . . . . .
H2 H 0.798109 0.443315 0.403252 0.024 Uiso 1 1 calc R . . . .
C3 C 0.9630(3) 0.5908(3) 0.41544(18) 0.0223(6) Uani 1 1 d . . . . .
H3 H 1.037031 0.550256 0.381421 0.027 Uiso 1 1 calc R . . . .
C4 C 0.9973(3) 0.7122(3) 0.45293(18) 0.0229(6) Uani 1 1 d . . . . .
H4 H 1.096790 0.754421 0.446904 0.027 Uiso 1 1 calc R . . . .
C5 C 0.8840(3) 0.7719(3) 0.49966(17) 0.0208(6) Uani 1 1 d . . . . .
H5 H 0.904126 0.855632 0.525982 0.025 Uiso 1 1 calc R . . . .
C6 C 0.7409(3) 0.7058(3) 0.50679(16) 0.0178(5) Uani 1 1 d . . . . .
C7 C 0.6030(3) 0.7567(3) 0.54591(16) 0.0176(6) Uani 1 1 d . . . . .
C8 C 0.4138(3) 0.8691(3) 0.59875(16) 0.0173(5) Uani 1 1 d . . . . .
C9 C 0.3231(3) 0.9741(3) 0.63824(17) 0.0182(5) Uani 1 1 d . . . . .
C10 C 0.3126(3) 1.1896(3) 0.68444(18) 0.0224(6) Uani 1 1 d . . . . .
H10 H 0.359793 1.275723 0.690953 0.027 Uiso 1 1 calc R . . . .
C11 C 0.1656(3) 1.1682(3) 0.71674(17) 0.0194(6) Uani 1 1 d . . . . .
H11 H 0.115112 1.237725 0.745293 0.023 Uiso 1 1 calc R . . . .
C12 C 0.0944(3) 1.0439(3) 0.70652(17) 0.0206(6) Uani 1 1 d . . . . .
H12 H -0.007330 1.027358 0.726419 0.025 Uiso 1 1 calc R . . . .
C13 C 0.1749(3) 0.9434(3) 0.66642(16) 0.0194(6) Uani 1 1 d . . . . .
H13 H 0.129959 0.856615 0.658582 0.023 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Se1 C1 1.808(3) . ?
Fe1 N1 1.950(2) . ?
Fe1 N1 1.950(2) 3_666 ?
Fe1 N2 2.014(2) 3_666 ?
Fe1 N2 2.014(2) . ?
Fe1 N3 1.955(2) 3_666 ?
Fe1 N3 1.955(2) . ?
N1 C1 1.158(3) . ?
N2 C2 1.343(4) . ?
N2 C6 1.362(3) . ?
N3 N4 1.361(3) . ?
N3 C7 1.325(3) . ?
N4 C8 1.321(3) . ?
N5 N6 1.428(3) . ?
N5 C7 1.356(3) . ?
N5 C8 1.370(3) . ?
N6 H6A 0.94(3) . ?
N6 H6B 0.92(4) . ?
N7 C9 1.339(4) . ?
N7 C10 1.335(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.393(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.380(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.391(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.388(4) . ?
C6 C7 1.451(4) . ?
C8 C9 1.468(4) . ?
C9 C13 1.392(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.393(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.383(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.395(4) . ?
C13 H13 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 N2 90.26(9) . . ?
N1 Fe1 N2 89.74(9) . 3_666 ?
N1 Fe1 N2 89.74(9) 3_666 . ?
N1 Fe1 N2 90.26(9) 3_666 3_666 ?
N1 Fe1 N3 88.06(9) 3_666 3_666 ?
N1 Fe1 N3 88.06(9) . . ?
N1 Fe1 N3 91.94(9) . 3_666 ?
N1 Fe1 N3 91.95(9) 3_666 . ?
N2 Fe1 N2 180.0 3_666 . ?
N3 Fe1 N2 100.26(9) . 3_666 ?
N3 Fe1 N2 79.74(9) 3_666 3_666 ?
N3 Fe1 N2 79.74(9) . . ?
N3 Fe1 N2 100.26(9) 3_666 . ?
N3 Fe1 N3 180.0 3_666 . ?
C1 N1 Fe1 171.4(2) . . ?
C2 N2 Fe1 126.59(19) . . ?
C2 N2 C6 117.1(2) . . ?
C6 N2 Fe1 116.26(18) . . ?
N4 N3 Fe1 135.83(18) . . ?
C7 N3 Fe1 115.31(18) . . ?
C7 N3 N4 108.7(2) . . ?
C8 N4 N3 106.9(2) . . ?
C7 N5 N6 124.9(2) . . ?
C7 N5 C8 105.6(2) . . ?
C8 N5 N6 129.4(2) . . ?
N5 N6 H6A 105(2) . . ?
N5 N6 H6B 104(2) . . ?
H6A N6 H6B 103(3) . . ?
C10 N7 C9 117.0(2) . . ?
N1 C1 Se1 178.1(2) . . ?
N2 C2 H2 118.7 . . ?
N2 C2 C3 122.7(3) . . ?
C3 C2 H2 118.7 . . ?
C2 C3 H3 120.3 . . ?
C4 C3 C2 119.4(3) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 H4 120.5 . . ?
C3 C4 C5 119.0(3) . . ?
C5 C4 H4 120.5 . . ?
C4 C5 H5 120.9 . . ?
C6 C5 C4 118.2(3) . . ?
C6 C5 H5 120.9 . . ?
N2 C6 C5 123.4(3) . . ?
N2 C6 C7 110.0(2) . . ?
C5 C6 C7 126.6(3) . . ?
N3 C7 N5 109.0(2) . . ?
N3 C7 C6 118.1(2) . . ?
N5 C7 C6 132.7(2) . . ?
N4 C8 N5 109.9(2) . . ?
N4 C8 C9 123.9(2) . . ?
N5 C8 C9 126.2(2) . . ?
N7 C9 C8 116.6(2) . . ?
N7 C9 C13 124.0(3) . . ?
C13 C9 C8 119.3(2) . . ?
N7 C10 H10 118.3 . . ?
N7 C10 C11 123.5(3) . . ?
C11 C10 H10 118.3 . . ?
C10 C11 H11 120.6 . . ?
C12 C11 C10 118.9(3) . . ?
C12 C11 H11 120.6 . . ?
C11 C12 H12 120.7 . . ?
C11 C12 C13 118.7(3) . . ?
C13 C12 H12 120.7 . . ?
C9 C13 C12 117.9(3) . . ?
C9 C13 H13 121.0 . . ?
C12 C13 H13 121.0 . . ?

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
_geom_hbond_publ_flag
N6 H6A Se1 0.94(3) 2.68(3) 3.470(3) 142(3) 4_676 yes
N6 H6B N7 0.92(4) 2.10(3) 2.852(4) 139(3) . yes
C2 H2 N4 0.95 2.34 3.135(4) 140.3 3_666 yes

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
Fe1 N2 C2 C3 -177.3(2) . . . . ?
Fe1 N2 C6 C5 174.9(2) . . . . ?
Fe1 N2 C6 C7 -7.9(3) . . . . ?
Fe1 N3 N4 C8 -176.7(2) . . . . ?
Fe1 N3 C7 N5 177.32(17) . . . . ?
Fe1 N3 C7 C6 2.0(3) . . . . ?
N2 C2 C3 C4 2.0(4) . . . . ?
N2 C6 C7 N3 3.9(3) . . . . ?
N2 C6 C7 N5 -170.1(3) . . . . ?
N3 N4 C8 N5 1.3(3) . . . . ?
N3 N4 C8 C9 -177.3(2) . . . . ?
N4 N3 C7 N5 1.0(3) . . . . ?
N4 N3 C7 C6 -174.3(2) . . . . ?
N4 C8 C9 N7 -172.6(2) . . . . ?
N4 C8 C9 C13 7.6(4) . . . . ?
N5 C8 C9 N7 9.0(4) . . . . ?
N5 C8 C9 C13 -170.9(3) . . . . ?
N6 N5 C7 N3 175.8(2) . . . . ?
N6 N5 C7 C6 -9.8(5) . . . . ?
N6 N5 C8 N4 -176.5(2) . . . . ?
N6 N5 C8 C9 2.1(4) . . . . ?
N7 C9 C13 C12 -2.4(4) . . . . ?
N7 C10 C11 C12 -1.0(4) . . . . ?
C2 N2 C6 C5 -3.6(4) . . . . ?
C2 N2 C6 C7 173.6(2) . . . . ?
C2 C3 C4 C5 -2.6(4) . . . . ?
C3 C4 C5 C6 0.3(4) . . . . ?
C4 C5 C6 N2 3.0(4) . . . . ?
C4 C5 C6 C7 -173.7(3) . . . . ?
C5 C6 C7 N3 -179.0(3) . . . . ?
C5 C6 C7 N5 7.0(5) . . . . ?
C6 N2 C2 C3 1.1(4) . . . . ?
C7 N3 N4 C8 -1.5(3) . . . . ?
C7 N5 C8 N4 -0.7(3) . . . . ?
C7 N5 C8 C9 177.9(3) . . . . ?
C8 N5 C7 N3 -0.2(3) . . . . ?
C8 N5 C7 C6 174.2(3) . . . . ?
C8 C9 C13 C12 177.5(2) . . . . ?
C9 N7 C10 C11 -1.5(4) . . . . ?
C10 N7 C9 C8 -176.6(2) . . . . ?
C10 N7 C9 C13 3.3(4) . . . . ?
C10 C11 C12 C13 2.0(4) . . . . ?
C11 C12 C13 C9 -0.4(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_75K
_database_code_depnum_ccdc_archive 'CCDC 1862058'
_audit_update_record             
;
2018-08-14 deposited with the CCDC.
2018-10-09 downloaded from the CCDC.
;
_audit_creation_date             2018-08-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            '[Fe(abpt)2(NCSe)2] polymorph A'
_chemical_name_systematic        
bis(4-amino-3,5-bis(pyridin-2-yl)-1,2,4-triazole)-bis(isoselenocyanato)-iron(II)
_chemical_formula_moiety         'C26 H20 Fe N14 Se2'
_chemical_formula_sum            'C26 H20 Fe N14 Se2'
_chemical_formula_weight         742.33
_chemical_melting_point          ?
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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.4405(5)
_cell_length_b                   9.9558(6)
_cell_length_c                   16.3563(9)
_cell_angle_alpha                90
_cell_angle_beta                 93.1270(10)
_cell_angle_gamma                90
_cell_volume                     1372.40(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6371
_cell_measurement_temperature    75(2)
_cell_measurement_theta_max      28.273
_cell_measurement_theta_min      2.396
_shelx_estimated_absorpt_T_max   0.716
_shelx_estimated_absorpt_T_min   0.485
_exptl_absorpt_coefficient_mu    3.249
_exptl_absorpt_correction_T_max  0.7634
_exptl_absorpt_correction_T_min  0.4330
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction (numerical 
with multi-scan). wR2(int) was 0.0735 before and 0.0565 after correction. 
The Ratio of minimum to maximum transmission is 0.5672. The λ/2 
correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.796
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             736
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 0.00 1.00 0.050
0.00 0.00 -1.00 0.060
2.00 0.00 -1.00 0.120
-2.00 0.00 -1.00 0.120
0.00 1.00 0.00 0.160
0.00 -1.00 0.00 0.160
0.00 -1.00 -2.00 0.100
0.00 1.00 -2.00 0.100

_exptl_crystal_preparation       
'Slow diffusion of abpt ligand in methanol solution into 1:1 methanol:water Fe2+/2(NCSe-) solution'
_exptl_crystal_recrystallization_method 'water/methanol slow diffusion'
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_av_unetI/netI     0.0245
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            21905
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         28.280
_diffrn_reflns_theta_min         2.396
_diffrn_ambient_temperature      75(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker SMART CCD 1K area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 1K area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_special_details          
'Oxford Cryosystems N-HeliX cooling device was used for low temperature studies'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3052
_reflns_number_total             3400
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v6.45A (Bruker, 2003)'
_computing_data_collection       'SMART v5.049 (Bruker, 1999)'
_computing_data_reduction        'SAINT v6.45A (Bruker, 2003)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS-1997 (Sheldrick, 2008)'
_refine_diff_density_max         0.856
_refine_diff_density_min         -0.687
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         3400
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0320
_refine_ls_restrained_S_all      1.091
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0218P)²+2.8961P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0696
_refine_ls_wR_factor_ref         0.0719
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C10(H10), C11(H11), C12(H12), C13(H13)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
Se1 Se 0.26297(3) 0.72361(3) 0.25601(2) 0.01898(8) Uani 1 1 d . . . . .
Fe1 Fe 0.500000 0.500000 0.500000 0.01056(10) Uani 1 2 d S T P . .
N1 N 0.4015(2) 0.5710(2) 0.39831(13) 0.0139(4) Uani 1 1 d . . . . .
N2 N 0.7087(2) 0.5831(2) 0.47331(13) 0.0150(4) Uani 1 1 d . . . . .
N3 N 0.4765(2) 0.6785(2) 0.54791(13) 0.0155(4) Uani 1 1 d . . . . .
N4 N 0.3572(2) 0.7493(2) 0.57982(13) 0.0140(4) Uani 1 1 d . . . . .
N5 N 0.5685(2) 0.8786(2) 0.57771(13) 0.0152(4) Uani 1 1 d . . . . .
N6 N 0.6785(3) 0.9863(2) 0.59002(15) 0.0188(4) Uani 1 1 d . . . . .
H6A H 0.737(4) 0.967(3) 0.641(2) 0.023 Uiso 1 1 d R . . . .
H6B H 0.619(4) 1.061(3) 0.6026(19) 0.023 Uiso 1 1 d R . . . .
N7 N 0.3909(2) 1.0961(2) 0.64480(13) 0.0168(4) Uani 1 1 d . . . . .
C1 C 0.3458(3) 0.6284(2) 0.34259(15) 0.0147(5) Uani 1 1 d . . . . .
C2 C 0.8187(3) 0.5278(3) 0.42759(16) 0.0168(5) Uani 1 1 d . . . . .
H2 H 0.797107 0.443074 0.402658 0.020 Uiso 1 1 calc R . . . .
C3 C 0.9637(3) 0.5900(3) 0.41529(16) 0.0180(5) Uani 1 1 d . . . . .
H3 H 1.038130 0.548923 0.381633 0.022 Uiso 1 1 calc R . . . .
C4 C 0.9980(3) 0.7127(3) 0.45284(16) 0.0197(5) Uani 1 1 d . . . . .
H4 H 1.097305 0.755257 0.446624 0.024 Uiso 1 1 calc R . . . .
C5 C 0.8849(3) 0.7718(3) 0.49946(16) 0.0178(5) Uani 1 1 d . . . . .
H5 H 0.905097 0.855506 0.525874 0.021 Uiso 1 1 calc R . . . .
C6 C 0.7410(3) 0.7059(2) 0.50676(15) 0.0155(5) Uani 1 1 d . . . . .
C7 C 0.6028(3) 0.7566(2) 0.54580(15) 0.0153(5) Uani 1 1 d . . . . .
C8 C 0.4136(3) 0.8693(3) 0.59845(15) 0.0152(5) Uani 1 1 d . . . . .
C9 C 0.3228(3) 0.9749(2) 0.63799(15) 0.0153(5) Uani 1 1 d . . . . .
C10 C 0.3126(3) 1.1907(3) 0.68442(16) 0.0189(5) Uani 1 1 d . . . . .
H10 H 0.359727 1.276994 0.690727 0.023 Uiso 1 1 calc R . . . .
C11 C 0.1655(3) 1.1690(3) 0.71691(15) 0.0168(5) Uani 1 1 d . . . . .
H11 H 0.115111 1.238674 0.745552 0.020 Uiso 1 1 calc R . . . .
C12 C 0.0936(3) 1.0445(3) 0.70686(15) 0.0169(5) Uani 1 1 d . . . . .
H12 H -0.008124 1.027893 0.726887 0.020 Uiso 1 1 calc R . . . .
C13 C 0.1748(3) 0.9437(3) 0.66642(15) 0.0174(5) Uani 1 1 d . . . . .
H13 H 0.130166 0.856732 0.658642 0.021 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Se1 C1 1.812(3) . ?
Fe1 N1 1.951(2) . ?
Fe1 N1 1.951(2) 3_666 ?
Fe1 N2 2.016(2) . ?
Fe1 N2 2.016(2) 3_666 ?
Fe1 N3 1.957(2) 3_666 ?
Fe1 N3 1.957(2) . ?
N1 C1 1.154(3) . ?
N2 C2 1.342(3) . ?
N2 C6 1.361(3) . ?
N3 N4 1.357(3) . ?
N3 C7 1.321(3) . ?
N4 C8 1.315(3) . ?
N5 N6 1.425(3) . ?
N5 C7 1.359(3) . ?
N5 C8 1.372(3) . ?
N6 H6A 0.97(3) . ?
N6 H6B 0.93(3) . ?
N7 C9 1.338(3) . ?
N7 C10 1.338(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.396(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.391(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.385(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.391(3) . ?
C6 C7 1.450(3) . ?
C8 C9 1.472(3) . ?
C9 C13 1.392(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.394(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.386(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.401(4) . ?
C13 H13 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 N2 90.19(8) . . ?
N1 Fe1 N2 89.81(8) 3_666 . ?
N1 Fe1 N2 89.80(8) . 3_666 ?
N1 Fe1 N2 90.20(8) 3_666 3_666 ?
N1 Fe1 N3 87.97(9) . . ?
N1 Fe1 N3 92.03(9) 3_666 . ?
N1 Fe1 N3 92.03(9) . 3_666 ?
N1 Fe1 N3 87.97(9) 3_666 3_666 ?
N2 Fe1 N2 180.0 3_666 . ?
N3 Fe1 N2 100.22(8) 3_666 . ?
N3 Fe1 N2 79.78(9) 3_666 3_666 ?
N3 Fe1 N2 79.78(9) . . ?
N3 Fe1 N2 100.22(8) . 3_666 ?
N3 Fe1 N3 180.0 . 3_666 ?
C1 N1 Fe1 171.5(2) . . ?
C2 N2 Fe1 126.26(17) . . ?
C2 N2 C6 117.6(2) . . ?
C6 N2 Fe1 116.12(16) . . ?
N4 N3 Fe1 136.00(16) . . ?
C7 N3 Fe1 115.09(17) . . ?
C7 N3 N4 108.8(2) . . ?
C8 N4 N3 107.1(2) . . ?
C7 N5 N6 125.2(2) . . ?
C7 N5 C8 105.1(2) . . ?
C8 N5 N6 129.6(2) . . ?
N5 N6 H6A 105.5(19) . . ?
N5 N6 H6B 106(2) . . ?
H6A N6 H6B 103(3) . . ?
C9 N7 C10 117.0(2) . . ?
N1 C1 Se1 177.9(2) . . ?
N2 C2 H2 118.8 . . ?
N2 C2 C3 122.5(2) . . ?
C3 C2 H2 118.8 . . ?
C2 C3 H3 120.4 . . ?
C4 C3 C2 119.3(2) . . ?
C4 C3 H3 120.4 . . ?
C3 C4 H4 120.5 . . ?
C5 C4 C3 118.9(2) . . ?
C5 C4 H4 120.5 . . ?
C4 C5 H5 120.7 . . ?
C4 C5 C6 118.6(2) . . ?
C6 C5 H5 120.7 . . ?
N2 C6 C5 123.1(2) . . ?
N2 C6 C7 109.9(2) . . ?
C5 C6 C7 126.9(2) . . ?
N3 C7 N5 109.0(2) . . ?
N3 C7 C6 118.5(2) . . ?
N5 C7 C6 132.3(2) . . ?
N4 C8 N5 110.0(2) . . ?
N4 C8 C9 124.1(2) . . ?
N5 C8 C9 125.9(2) . . ?
N7 C9 C8 116.7(2) . . ?
N7 C9 C13 124.3(2) . . ?
C13 C9 C8 119.0(2) . . ?
N7 C10 H10 118.3 . . ?
N7 C10 C11 123.3(2) . . ?
C11 C10 H10 118.3 . . ?
C10 C11 H11 120.5 . . ?
C12 C11 C10 119.1(2) . . ?
C12 C11 H11 120.5 . . ?
C11 C12 H12 120.8 . . ?
C11 C12 C13 118.3(2) . . ?
C13 C12 H12 120.8 . . ?
C9 C13 C12 118.0(2) . . ?
C9 C13 H13 121.0 . . ?
C12 C13 H13 121.0 . . ?

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
_geom_hbond_publ_flag
N6 H6A Se1 0.97(3) 2.67(3) 3.469(2) 140(2) 4_676 yes
N6 H6B N7 0.93(3) 2.11(3) 2.851(3) 136(3) . yes
C2 H2 N4 0.95 2.34 3.132(3) 140.2 3_666 yes

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
Fe1 N2 C2 C3 -176.94(18) . . . . ?
Fe1 N2 C6 C5 174.87(19) . . . . ?
Fe1 N2 C6 C7 -8.0(3) . . . . ?
Fe1 N3 N4 C8 -176.61(19) . . . . ?
Fe1 N3 C7 N5 177.51(15) . . . . ?
Fe1 N3 C7 C6 2.1(3) . . . . ?
N2 C2 C3 C4 1.3(4) . . . . ?
N2 C6 C7 N3 3.9(3) . . . . ?
N2 C6 C7 N5 -170.2(3) . . . . ?
N3 N4 C8 N5 1.0(3) . . . . ?
N3 N4 C8 C9 -177.3(2) . . . . ?
N4 N3 C7 N5 1.1(3) . . . . ?
N4 N3 C7 C6 -174.3(2) . . . . ?
N4 C8 C9 N7 -173.0(2) . . . . ?
N4 C8 C9 C13 7.7(4) . . . . ?
N5 C8 C9 N7 9.0(4) . . . . ?
N5 C8 C9 C13 -170.3(2) . . . . ?
N6 N5 C7 N3 176.1(2) . . . . ?
N6 N5 C7 C6 -9.4(4) . . . . ?
N6 N5 C8 N4 -176.7(2) . . . . ?
N6 N5 C8 C9 1.6(4) . . . . ?
N7 C9 C13 C12 -1.9(4) . . . . ?
N7 C10 C11 C12 -1.3(4) . . . . ?
C2 N2 C6 C5 -3.7(4) . . . . ?
C2 N2 C6 C7 173.4(2) . . . . ?
C2 C3 C4 C5 -2.0(4) . . . . ?
C3 C4 C5 C6 -0.1(4) . . . . ?
C4 C5 C6 N2 3.1(4) . . . . ?
C4 C5 C6 C7 -173.6(2) . . . . ?
C5 C6 C7 N3 -179.1(2) . . . . ?
C5 C6 C7 N5 6.8(5) . . . . ?
C6 N2 C2 C3 1.5(4) . . . . ?
C7 N3 N4 C8 -1.3(3) . . . . ?
C7 N5 C8 N4 -0.3(3) . . . . ?
C7 N5 C8 C9 177.9(2) . . . . ?
C8 N5 C7 N3 -0.5(3) . . . . ?
C8 N5 C7 C6 174.1(3) . . . . ?
C8 C9 C13 C12 177.4(2) . . . . ?
C9 N7 C10 C11 -1.0(4) . . . . ?
C10 N7 C9 C8 -176.7(2) . . . . ?
C10 N7 C9 C13 2.6(4) . . . . ?
C10 C11 C12 C13 2.0(4) . . . . ?
C11 C12 C13 C9 -0.5(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_200K
_database_code_depnum_ccdc_archive 'CCDC 1862061'
_audit_update_record             
;
2018-08-14 deposited with the CCDC.
2018-10-09 downloaded from the CCDC.
;
_audit_creation_date             2018-08-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            '[Fe(abpt)2(NCSe)2] polymorph A'
_chemical_name_systematic        
bis(4-amino-3,5-bis(pyridin-2-yl)-1,2,4-triazole)-bis(isoselenocyanato)-iron(II)
_chemical_formula_moiety         'C26 H20 Fe N14 Se2'
_chemical_formula_sum            'C26 H20 Fe N14 Se2'
_chemical_formula_weight         742.33
_chemical_melting_point          ?
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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.4971(3)
_cell_length_b                   10.0240(4)
_cell_length_c                   16.4110(6)
_cell_angle_alpha                90
_cell_angle_beta                 93.1650(7)
_cell_angle_gamma                90
_cell_volume                     1395.67(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9267
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.264
_cell_measurement_theta_min      2.382
_shelx_estimated_absorpt_T_max   0.629
_shelx_estimated_absorpt_T_min   0.490
_exptl_absorpt_coefficient_mu    3.195
_exptl_absorpt_correction_T_max  0.6255
_exptl_absorpt_correction_T_min  0.4988
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
'SADABS-2012/1 (Bruker,2012) was used for absorption correction (numerical with multi-scan). wR2(int) was 0.0781 before and 0.0531 after correction. The Ratio of minimum to maximum transmission is 0.7974. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.766
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             736
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 1.00 0.00 0.105
0.00 -1.00 0.00 0.105
1.00 0.00 1.00 0.130
-1.00 0.00 1.00 0.130
0.00 0.00 -1.00 0.080
0.00 0.00 1.00 0.080
-1.00 0.00 -1.00 0.130
1.00 0.00 -1.00 0.130

_exptl_crystal_preparation       
'Slow diffusion of abpt ligand in methanol solution into 1:1 methanol:water Fe2+/2(NCSe-) solution'
_exptl_crystal_recrystallization_method 'water/methanol slow diffusion'
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_av_unetI/netI     0.0223
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15588
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.368
_diffrn_reflns_theta_min         2.382
_diffrn_ambient_temperature      200(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker SMART CCD 1K area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 1K area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2575
_reflns_number_total             2861
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v6.45A (Bruker, 2003)'
_computing_data_collection       'SMART v5.049 (Bruker, 1999)'
_computing_data_reduction        'SAINT v6.45A (Bruker, 2003)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS-1997 (Sheldrick, 2008)'
_refine_diff_density_max         0.639
_refine_diff_density_min         -0.514
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         2861
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0351
_refine_ls_R_factor_gt           0.0295
_refine_ls_restrained_S_all      1.101
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0195P)²+1.5952P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0633
_refine_ls_wR_factor_ref         0.0649
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C10(H10), C11(H11), C12(H12), C13(H13)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
Se1 Se 0.26255(3) 0.72438(3) 0.25731(2) 0.03822(10) Uani 1 1 d . . . . .
Fe1 Fe 0.500000 0.500000 0.500000 0.02069(12) Uani 1 2 d S T P . .
N1 N 0.4008(2) 0.5711(2) 0.39751(13) 0.0272(5) Uani 1 1 d . . . . .
N2 N 0.7083(2) 0.5852(2) 0.47385(12) 0.0273(5) Uani 1 1 d . . . . .
N3 N 0.4763(2) 0.6789(2) 0.54814(12) 0.0270(4) Uani 1 1 d . . . . .
N4 N 0.3572(2) 0.7490(2) 0.58046(13) 0.0263(5) Uani 1 1 d . . . . .
N5 N 0.5669(2) 0.8772(2) 0.57833(13) 0.0276(5) Uani 1 1 d . . . . .
N6 N 0.6764(3) 0.9844(2) 0.59056(15) 0.0339(5) Uani 1 1 d . . . . .
H6A H 0.735(4) 0.965(3) 0.6436(19) 0.041 Uiso 1 1 d R . . . .
H6B H 0.617(4) 1.056(3) 0.6016(18) 0.041 Uiso 1 1 d R . . . .
N7 N 0.3904(2) 1.0926(2) 0.64531(13) 0.0307(5) Uani 1 1 d . . . . .
C1 C 0.3449(3) 0.6291(2) 0.34236(16) 0.0261(5) Uani 1 1 d . . . . .
C2 C 0.8190(3) 0.5310(3) 0.42861(16) 0.0323(6) Uani 1 1 d . . . . .
H2 H 0.798578 0.446845 0.403598 0.039 Uiso 1 1 calc R . . . .
C3 C 0.9618(3) 0.5933(3) 0.41708(18) 0.0368(6) Uani 1 1 d . . . . .
H3 H 1.036575 0.553056 0.383837 0.044 Uiso 1 1 calc R . . . .
C4 C 0.9942(3) 0.7140(3) 0.45421(18) 0.0397(7) Uani 1 1 d . . . . .
H4 H 1.092861 0.756489 0.448339 0.048 Uiso 1 1 calc R . . . .
C5 C 0.8809(3) 0.7731(3) 0.50048(17) 0.0351(6) Uani 1 1 d . . . . .
H5 H 0.900169 0.856597 0.526558 0.042 Uiso 1 1 calc R . . . .
C6 C 0.7393(3) 0.7069(3) 0.50744(15) 0.0271(5) Uani 1 1 d . . . . .
C7 C 0.6019(3) 0.7568(2) 0.54629(15) 0.0265(5) Uani 1 1 d . . . . .
C8 C 0.4134(3) 0.8680(2) 0.59901(15) 0.0260(5) Uani 1 1 d . . . . .
C9 C 0.3228(3) 0.9727(2) 0.63836(15) 0.0276(5) Uani 1 1 d . . . . .
C10 C 0.3123(3) 1.1860(3) 0.68501(17) 0.0348(6) Uani 1 1 d . . . . .
H10 H 0.359491 1.271445 0.692070 0.042 Uiso 1 1 calc R . . . .
C11 C 0.1667(3) 1.1649(3) 0.71632(16) 0.0324(6) Uani 1 1 d . . . . .
H11 H 0.116045 1.234171 0.744423 0.039 Uiso 1 1 calc R . . . .
C12 C 0.0960(3) 1.0418(3) 0.70618(17) 0.0336(6) Uani 1 1 d . . . . .
H12 H -0.005221 1.025326 0.725882 0.040 Uiso 1 1 calc R . . . .
C13 C 0.1763(3) 0.9421(3) 0.66641(16) 0.0314(6) Uani 1 1 d . . . . .
H13 H 0.131936 0.855720 0.658746 0.038 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Se1 C1 1.800(3) . ?
Fe1 N1 1.973(2) 3_666 ?
Fe1 N1 1.973(2) . ?
Fe1 N2 2.032(2) . ?
Fe1 N2 2.032(2) 3_666 ?
Fe1 N3 1.974(2) 3_666 ?
Fe1 N3 1.974(2) . ?
N1 C1 1.156(3) . ?
N2 C2 1.345(3) . ?
N2 C6 1.358(3) . ?
N3 N4 1.363(3) . ?
N3 C7 1.325(3) . ?
N4 C8 1.314(3) . ?
N5 N6 1.428(3) . ?
N5 C7 1.356(3) . ?
N5 C8 1.369(3) . ?
N6 H6A 1.00(3) . ?
N6 H6B 0.90(3) . ?
N7 C9 1.334(3) . ?
N7 C10 1.337(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.387(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.375(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.391(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.385(3) . ?
C6 C7 1.449(3) . ?
C8 C9 1.472(3) . ?
C9 C13 1.385(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.382(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.378(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.392(4) . ?
C13 H13 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 N2 90.24(8) 3_666 3_666 ?
N1 Fe1 N2 89.76(8) 3_666 . ?
N1 Fe1 N2 89.76(8) . 3_666 ?
N1 Fe1 N2 90.24(8) . . ?
N1 Fe1 N3 87.98(8) . . ?
N1 Fe1 N3 87.98(8) 3_666 3_666 ?
N1 Fe1 N3 92.02(8) 3_666 . ?
N1 Fe1 N3 92.02(8) . 3_666 ?
N2 Fe1 N2 180.0 . 3_666 ?
N3 Fe1 N2 100.83(8) 3_666 . ?
N3 Fe1 N2 79.17(8) . . ?
N3 Fe1 N2 79.17(8) 3_666 3_666 ?
N3 Fe1 N2 100.83(8) . 3_666 ?
N3 Fe1 N3 180.0 . 3_666 ?
C1 N1 Fe1 170.9(2) . . ?
C2 N2 Fe1 126.19(18) . . ?
C2 N2 C6 117.5(2) . . ?
C6 N2 Fe1 116.32(16) . . ?
N4 N3 Fe1 135.93(16) . . ?
C7 N3 Fe1 115.19(16) . . ?
C7 N3 N4 108.8(2) . . ?
C8 N4 N3 106.9(2) . . ?
C7 N5 N6 124.6(2) . . ?
C7 N5 C8 105.6(2) . . ?
C8 N5 N6 129.6(2) . . ?
N5 N6 H6A 105.3(17) . . ?
N5 N6 H6B 105.0(19) . . ?
H6A N6 H6B 104(3) . . ?
C9 N7 C10 116.7(2) . . ?
N1 C1 Se1 178.0(2) . . ?
N2 C2 H2 118.8 . . ?
N2 C2 C3 122.5(3) . . ?
C3 C2 H2 118.8 . . ?
C2 C3 H3 120.3 . . ?
C4 C3 C2 119.4(3) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 H4 120.4 . . ?
C3 C4 C5 119.3(3) . . ?
C5 C4 H4 120.4 . . ?
C4 C5 H5 120.9 . . ?
C6 C5 C4 118.1(3) . . ?
C6 C5 H5 120.9 . . ?
N2 C6 C5 123.2(2) . . ?
N2 C6 C7 110.2(2) . . ?
C5 C6 C7 126.5(2) . . ?
N3 C7 N5 108.7(2) . . ?
N3 C7 C6 118.5(2) . . ?
N5 C7 C6 132.6(2) . . ?
N4 C8 N5 110.0(2) . . ?
N4 C8 C9 123.8(2) . . ?
N5 C8 C9 126.1(2) . . ?
N7 C9 C8 116.5(2) . . ?
N7 C9 C13 124.2(2) . . ?
C13 C9 C8 119.3(2) . . ?
N7 C10 H10 118.3 . . ?
N7 C10 C11 123.5(3) . . ?
C11 C10 H10 118.3 . . ?
C10 C11 H11 120.5 . . ?
C12 C11 C10 119.0(2) . . ?
C12 C11 H11 120.5 . . ?
C11 C12 H12 120.7 . . ?
C11 C12 C13 118.5(2) . . ?
C13 C12 H12 120.7 . . ?
C9 C13 C12 118.0(2) . . ?
C9 C13 H13 121.0 . . ?
C12 C13 H13 121.0 . . ?

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
_geom_hbond_publ_flag
N6 H6A Se1 1.00(3) 2.66(3) 3.490(3) 141(2) 4_676 yes
N6 H6B N7 0.90(3) 2.12(3) 2.852(3) 137(3) . yes
C2 H2 N4 0.95 2.39 3.181(3) 140.4 3_666 yes

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
Fe1 N2 C2 C3 -176.67(19) . . . . ?
Fe1 N2 C6 C5 175.0(2) . . . . ?
Fe1 N2 C6 C7 -8.1(3) . . . . ?
Fe1 N3 N4 C8 -176.90(19) . . . . ?
Fe1 N3 C7 N5 177.72(15) . . . . ?
Fe1 N3 C7 C6 2.3(3) . . . . ?
N2 C2 C3 C4 1.3(4) . . . . ?
N2 C6 C7 N3 3.9(3) . . . . ?
N2 C6 C7 N5 -170.3(3) . . . . ?
N3 N4 C8 N5 0.7(3) . . . . ?
N3 N4 C8 C9 -177.7(2) . . . . ?
N4 N3 C7 N5 0.9(3) . . . . ?
N4 N3 C7 C6 -174.6(2) . . . . ?
N4 C8 C9 N7 -173.1(2) . . . . ?
N4 C8 C9 C13 7.7(4) . . . . ?
N5 C8 C9 N7 8.7(4) . . . . ?
N5 C8 C9 C13 -170.5(2) . . . . ?
N6 N5 C7 N3 176.3(2) . . . . ?
N6 N5 C7 C6 -9.1(4) . . . . ?
N6 N5 C8 N4 -176.7(2) . . . . ?
N6 N5 C8 C9 1.6(4) . . . . ?
N7 C9 C13 C12 -1.6(4) . . . . ?
N7 C10 C11 C12 -0.4(4) . . . . ?
C2 N2 C6 C5 -3.3(4) . . . . ?
C2 N2 C6 C7 173.7(2) . . . . ?
C2 C3 C4 C5 -2.0(4) . . . . ?
C3 C4 C5 C6 0.3(4) . . . . ?
C4 C5 C6 N2 2.5(4) . . . . ?
C4 C5 C6 C7 -174.0(2) . . . . ?
C5 C6 C7 N3 -179.3(2) . . . . ?
C5 C6 C7 N5 6.6(5) . . . . ?
C6 N2 C2 C3 1.4(4) . . . . ?
C7 N3 N4 C8 -1.0(3) . . . . ?
C7 N5 C8 N4 -0.2(3) . . . . ?
C7 N5 C8 C9 178.2(2) . . . . ?
C8 N5 C7 N3 -0.4(3) . . . . ?
C8 N5 C7 C6 174.2(3) . . . . ?
C8 C9 C13 C12 177.6(2) . . . . ?
C9 N7 C10 C11 -1.7(4) . . . . ?
C10 N7 C9 C8 -176.4(2) . . . . ?
C10 N7 C9 C13 2.8(4) . . . . ?
C10 C11 C12 C13 1.6(4) . . . . ?
C11 C12 C13 C9 -0.7(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_30KLIESST
_database_code_depnum_ccdc_archive 'CCDC 1856790'
_audit_update_record             
;
2018-07-19 deposited with the CCDC.
2018-10-09 downloaded from the CCDC.
;
_audit_creation_date             2017-06-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C26 H20 Fe N14 Se2'
_chemical_formula_sum            'C26 H20 Fe N14 Se2'
_chemical_formula_weight         742.33
_chemical_melting_point          ?
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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.5189(7)
_cell_length_b                   10.0940(8)
_cell_length_c                   16.4616(13)
_cell_angle_alpha                90
_cell_angle_beta                 93.1989(15)
_cell_angle_gamma                90
_cell_volume                     1413.3(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7354
_cell_measurement_temperature    30(2)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      2.37
_shelx_estimated_absorpt_T_max   0.632
_shelx_estimated_absorpt_T_min   0.494
_exptl_absorpt_coefficient_mu    3.155
_exptl_absorpt_correction_T_max  0.7557
_exptl_absorpt_correction_T_min  0.4446
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) 
was 0.0888 before and 0.0689 after correction. The Ratio of minimum to 
maximum transmission is 0.5883. The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.744
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             736
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 0.00 1.00 0.050
0.00 0.00 -1.00 0.060
2.00 0.00 -1.00 0.120
-2.00 0.00 -1.00 0.120
0.00 1.00 0.00 0.160
0.00 -1.00 0.00 0.160
0.00 -1.00 -2.00 0.100
0.00 1.00 -2.00 0.100

_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_av_unetI/netI     0.0441
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11585
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.878
_diffrn_reflns_theta_min         2.368
_diffrn_ambient_temperature      30(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker SMART CCD 1K area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 1K area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2990
_reflns_number_total             3362
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v6.45A (Bruker, 2003)'
_computing_data_collection       'SMART v5.049 (Bruker, 1999)'
_computing_data_reduction        'SAINT v6.45A (Bruker, 2003)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         2.137
_refine_diff_density_min         -1.211
_refine_diff_density_rms         0.118
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         3362
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0452
_refine_ls_restrained_S_all      1.092
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+6.4241P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0922
_refine_ls_wR_factor_ref         0.0949
_refine_special_details          LIESST
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C10(H10), C11(H11), C12(H12), C13(H13)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
Se1 Se 0.26479(4) 0.72949(4) 0.24964(2) 0.01767(11) Uani 1 1 d . . . . .
Fe1 Fe 0.5000 0.5000 0.5000 0.00904(15) Uani 1 2 d S T P . .
N1 N 0.3940(3) 0.5708(3) 0.3891(2) 0.0168(6) Uani 1 1 d . . . . .
N2 N 0.7192(3) 0.6002(3) 0.47451(18) 0.0156(6) Uani 1 1 d . . . . .
N3 N 0.4745(3) 0.6914(3) 0.54742(19) 0.0154(6) Uani 1 1 d . . . . .
N4 N 0.3567(3) 0.7597(3) 0.58078(18) 0.0131(6) Uani 1 1 d . . . . .
N5 N 0.5655(3) 0.8884(3) 0.57793(19) 0.0153(6) Uani 1 1 d . . . . .
N6 N 0.6743(4) 0.9949(3) 0.5916(2) 0.0182(6) Uani 1 1 d . . . . .
H6A H 0.734(5) 0.971(4) 0.642(3) 0.022 Uiso 1 1 d R . . . .
H6B H 0.617(5) 1.067(5) 0.605(3) 0.022 Uiso 1 1 d R . . . .
N7 N 0.3890(3) 1.1022(3) 0.64648(18) 0.0150(6) Uani 1 1 d . . . . .
C1 C 0.3416(4) 0.6320(4) 0.3346(2) 0.0160(7) Uani 1 1 d . . . . .
C2 C 0.8346(4) 0.5477(4) 0.4325(2) 0.0195(8) Uani 1 1 d . . . . .
H2 H 0.8194 0.4648 0.4087 0.023 Uiso 1 1 calc R . . . .
C3 C 0.9766(4) 0.6135(4) 0.4234(3) 0.0234(9) Uani 1 1 d . . . . .
H3 H 1.0542 0.5757 0.3933 0.028 Uiso 1 1 calc R . . . .
C4 C 1.0001(4) 0.7361(4) 0.4600(3) 0.0222(8) Uani 1 1 d . . . . .
H4 H 1.0949 0.7805 0.4559 0.027 Uiso 1 1 calc R . . . .
C5 C 0.8815(4) 0.7919(4) 0.5027(2) 0.0184(7) Uani 1 1 d . . . . .
H5 H 0.8949 0.8742 0.5275 0.022 Uiso 1 1 calc R . . . .
C6 C 0.7416(4) 0.7220(4) 0.5078(2) 0.0157(7) Uani 1 1 d . . . . .
C7 C 0.6000(4) 0.7696(4) 0.5451(2) 0.0146(7) Uani 1 1 d . . . . .
C8 C 0.4124(4) 0.8781(4) 0.5998(2) 0.0144(7) Uani 1 1 d . . . . .
C9 C 0.3224(4) 0.9819(4) 0.6397(2) 0.0151(7) Uani 1 1 d . . . . .
C10 C 0.3109(4) 1.1948(4) 0.6862(2) 0.0178(7) Uani 1 1 d . . . . .
H10 H 0.3562 1.2782 0.6929 0.021 Uiso 1 1 calc R . . . .
C11 C 0.1650(4) 1.1722(4) 0.7179(2) 0.0158(7) Uani 1 1 d . . . . .
H11 H 0.1148 1.2392 0.7452 0.019 Uiso 1 1 calc R . . . .
C12 C 0.0954(4) 1.0484(4) 0.7081(2) 0.0161(7) Uani 1 1 d . . . . .
H12 H -0.0028 1.0315 0.7279 0.019 Uiso 1 1 calc R . . . .
C13 C 0.1760(4) 0.9498(4) 0.6680(2) 0.0158(7) Uani 1 1 d . . . . .
H13 H 0.1334 0.8656 0.6603 0.019 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Se1 C1 1.803(4) . ?
Fe1 N1 2.115(3) 3_666 ?
Fe1 N1 2.115(3) . ?
Fe1 N2 2.185(3) . ?
Fe1 N2 2.185(3) 3_666 ?
Fe1 N3 2.100(3) . ?
Fe1 N3 2.100(3) 3_666 ?
N1 C1 1.158(5) . ?
N2 C2 1.342(5) . ?
N2 C6 1.356(5) . ?
N3 N4 1.359(4) . ?
N3 C7 1.331(4) . ?
N4 C8 1.317(5) . ?
N5 N6 1.430(4) . ?
N5 C7 1.354(5) . ?
N5 C8 1.376(4) . ?
N6 H6A 0.98(5) . ?
N6 H6B 0.91(5) . ?
N7 C9 1.342(5) . ?
N7 C10 1.338(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.395(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.387(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.382(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.391(5) . ?
C6 C7 1.465(5) . ?
C8 C9 1.475(5) . ?
C9 C13 1.393(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.394(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.388(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.396(5) . ?
C13 H13 0.9300 . ?

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) . 3_666 ?
N1 Fe1 N2 89.64(11) 3_666 . ?
N1 Fe1 N2 89.64(11) . 3_666 ?
N1 Fe1 N2 90.36(11) 3_666 3_666 ?
N1 Fe1 N2 90.36(11) . . ?
N2 Fe1 N2 180.0 . 3_666 ?
N3 Fe1 N1 87.81(12) . . ?
N3 Fe1 N1 92.19(12) . 3_666 ?
N3 Fe1 N1 87.81(12) 3_666 3_666 ?
N3 Fe1 N1 92.19(12) 3_666 . ?
N3 Fe1 N2 104.32(11) 3_666 . ?
N3 Fe1 N2 75.68(11) . . ?
N3 Fe1 N2 75.68(11) 3_666 3_666 ?
N3 Fe1 N2 104.32(11) . 3_666 ?
N3 Fe1 N3 180.0 3_666 . ?
C1 N1 Fe1 167.5(3) . . ?
C2 N2 Fe1 125.1(3) . . ?
C2 N2 C6 118.4(3) . . ?
C6 N2 Fe1 116.4(2) . . ?
N4 N3 Fe1 135.4(2) . . ?
C7 N3 Fe1 115.8(2) . . ?
C7 N3 N4 108.9(3) . . ?
C8 N4 N3 107.0(3) . . ?
C7 N5 N6 125.2(3) . . ?
C7 N5 C8 105.5(3) . . ?
C8 N5 N6 129.1(3) . . ?
N5 N6 H6A 105(3) . . ?
N5 N6 H6B 107(3) . . ?
H6A N6 H6B 104(4) . . ?
C10 N7 C9 116.9(3) . . ?
N1 C1 Se1 178.5(3) . . ?
N2 C2 H2 118.9 . . ?
N2 C2 C3 122.1(4) . . ?
C3 C2 H2 118.9 . . ?
C2 C3 H3 120.5 . . ?
C4 C3 C2 118.9(4) . . ?
C4 C3 H3 120.5 . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.5(3) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 H5 120.7 . . ?
C4 C5 C6 118.5(4) . . ?
C6 C5 H5 120.7 . . ?
N2 C6 C5 122.5(3) . . ?
N2 C6 C7 111.5(3) . . ?
C5 C6 C7 126.0(4) . . ?
N3 C7 N5 108.7(3) . . ?
N3 C7 C6 120.0(3) . . ?
N5 C7 C6 131.3(3) . . ?
N4 C8 N5 109.9(3) . . ?
N4 C8 C9 124.1(3) . . ?
N5 C8 C9 126.0(3) . . ?
N7 C9 C8 116.9(3) . . ?
N7 C9 C13 124.4(3) . . ?
C13 C9 C8 118.8(3) . . ?
N7 C10 H10 118.4 . . ?
N7 C10 C11 123.1(3) . . ?
C11 C10 H10 118.4 . . ?
C10 C11 H11 120.4 . . ?
C12 C11 C10 119.2(3) . . ?
C12 C11 H11 120.4 . . ?
C11 C12 H12 120.7 . . ?
C11 C12 C13 118.6(3) . . ?
C13 C12 H12 120.7 . . ?
C9 C13 C12 117.7(3) . . ?
C9 C13 H13 121.1 . . ?
C12 C13 H13 121.1 . . ?

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
N6 H6A Se1 0.98(5) 2.69(5) 3.503(3) 140(3) 4_676
N6 H6B N7 0.91(5) 2.13(4) 2.853(4) 136(4) .
C2 H2 N4 0.93 2.73 3.506(5) 141.7 3_666

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
Fe1 N2 C2 C3 -175.3(3) . . . . ?
Fe1 N2 C6 C5 174.1(3) . . . . ?
Fe1 N2 C6 C7 -8.4(4) . . . . ?
Fe1 N3 N4 C8 179.6(3) . . . . ?
Fe1 N3 C7 N5 -179.7(2) . . . . ?
Fe1 N3 C7 C6 2.6(4) . . . . ?
N2 C2 C3 C4 1.0(6) . . . . ?
N2 C6 C7 N3 4.0(5) . . . . ?
N2 C6 C7 N5 -173.1(4) . . . . ?
N3 N4 C8 N5 0.9(4) . . . . ?
N3 N4 C8 C9 -178.3(3) . . . . ?
N4 N3 C7 N5 0.9(4) . . . . ?
N4 N3 C7 C6 -176.8(3) . . . . ?
N4 C8 C9 N7 -172.4(3) . . . . ?
N4 C8 C9 C13 7.8(5) . . . . ?
N5 C8 C9 N7 8.5(5) . . . . ?
N5 C8 C9 C13 -171.3(3) . . . . ?
N6 N5 C7 N3 175.1(3) . . . . ?
N6 N5 C7 C6 -7.5(6) . . . . ?
N6 N5 C8 N4 -175.6(3) . . . . ?
N6 N5 C8 C9 3.6(6) . . . . ?
N7 C9 C13 C12 -2.0(5) . . . . ?
N7 C10 C11 C12 -0.2(6) . . . . ?
C2 N2 C6 C5 -2.6(5) . . . . ?
C2 N2 C6 C7 174.9(3) . . . . ?
C2 C3 C4 C5 -1.7(6) . . . . ?
C3 C4 C5 C6 0.3(6) . . . . ?
C4 C5 C6 N2 1.9(5) . . . . ?
C4 C5 C6 C7 -175.2(3) . . . . ?
C5 C6 C7 N3 -178.6(3) . . . . ?
C5 C6 C7 N5 4.3(6) . . . . ?
C6 N2 C2 C3 1.1(5) . . . . ?
C7 N3 N4 C8 -1.1(4) . . . . ?
C7 N5 C8 N4 -0.4(4) . . . . ?
C7 N5 C8 C9 178.8(3) . . . . ?
C8 N5 C7 N3 -0.3(4) . . . . ?
C8 N5 C7 C6 177.0(4) . . . . ?
C8 C9 C13 C12 177.8(3) . . . . ?
C9 N7 C10 C11 -1.8(5) . . . . ?
C10 N7 C9 C8 -176.9(3) . . . . ?
C10 N7 C9 C13 2.9(5) . . . . ?
C10 C11 C12 C13 1.2(5) . . . . ?
C11 C12 C13 C9 -0.1(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_108K
_database_code_depnum_ccdc_archive 'CCDC 1862060'
_audit_update_record             
;
2018-08-14 deposited with the CCDC.
2018-10-09 downloaded from the CCDC.
;
_audit_creation_date             2018-08-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            '[Fe(abpt)2(NCSe)2] polymorph A'
_chemical_name_systematic        
bis(4-amino-3,5-bis(pyridin-2-yl)-1,2,4-triazole)-bis(isoselenocyanato)-iron(II)
_chemical_formula_moiety         'C26 H20 Fe N14 Se2'
_chemical_formula_sum            'C26 H20 Fe N14 Se2'
_chemical_formula_weight         742.33
_chemical_melting_point          ?
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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.4550(6)
_cell_length_b                   9.9691(7)
_cell_length_c                   16.3559(11)
_cell_angle_alpha                90
_cell_angle_beta                 93.0618(13)
_cell_angle_gamma                90
_cell_volume                     1376.65(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5837
_cell_measurement_temperature    108(2)
_cell_measurement_theta_max      28.26
_cell_measurement_theta_min      2.39
_shelx_estimated_absorpt_T_max   0.625
_shelx_estimated_absorpt_T_min   0.486
_exptl_absorpt_coefficient_mu    3.239
_exptl_absorpt_correction_T_max  0.6261
_exptl_absorpt_correction_T_min  0.4794
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
'SADABS-2012/1 (Bruker,2012) was used for absorption correction (numerical with multi-scan). wR2(int) was 0.0704 before and 0.0481 after correction. The Ratio of minimum to maximum transmission is 0.7714. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.791
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             736
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 1.00 0.00 0.105
0.00 -1.00 0.00 0.105
1.00 0.00 1.00 0.130
-1.00 0.00 1.00 0.130
0.00 0.00 -1.00 0.080
0.00 0.00 1.00 0.080
-1.00 0.00 -1.00 0.130
1.00 0.00 -1.00 0.130

_exptl_crystal_preparation       
'Slow diffusion of abpt ligand in methanol solution into 1:1 methanol:water Fe2+/2(NCSe-) solution'
_exptl_crystal_recrystallization_method 'water/methanol slow diffusion'
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_av_unetI/netI     0.0313
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11504
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         28.281
_diffrn_reflns_theta_min         2.394
_diffrn_ambient_temperature      108(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker SMART CCD 1K area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 1K area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3030
_reflns_number_total             3424
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v6.45A (Bruker, 2003)'
_computing_data_collection       'SMART v5.049 (Bruker, 1999)'
_computing_data_reduction        'SAINT v6.45A (Bruker, 2003)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS-1997 (Sheldrick, 2008)'
_refine_diff_density_max         0.717
_refine_diff_density_min         -0.657
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         3424
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0321
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0183P)²+2.1545P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0662
_refine_ls_wR_factor_ref         0.0687
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C10(H10), C11(H11), C12(H12), C13(H13)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
Se1 Se 0.26339(3) 0.72408(3) 0.25649(2) 0.02257(8) Uani 1 1 d . . . . .
Fe1 Fe 0.500000 0.500000 0.500000 0.01284(10) Uani 1 2 d S T P . .
N1 N 0.4019(2) 0.5711(2) 0.39830(12) 0.0159(4) Uani 1 1 d . . . . .
N2 N 0.7085(2) 0.5826(2) 0.47330(12) 0.0167(4) Uani 1 1 d . . . . .
N3 N 0.4766(2) 0.6783(2) 0.54792(12) 0.0171(4) Uani 1 1 d . . . . .
N4 N 0.3568(2) 0.74887(19) 0.57996(12) 0.0156(4) Uani 1 1 d . . . . .
N5 N 0.5679(2) 0.8776(2) 0.57797(12) 0.0172(4) Uani 1 1 d . . . . .
N6 N 0.6780(3) 0.9852(2) 0.58999(14) 0.0210(4) Uani 1 1 d . . . . .
H6A H 0.736(3) 0.965(3) 0.6398(19) 0.025 Uiso 1 1 d R . . . .
H6B H 0.619(3) 1.056(3) 0.6035(18) 0.025 Uiso 1 1 d R . . . .
N7 N 0.3904(2) 1.0952(2) 0.64470(13) 0.0188(4) Uani 1 1 d . . . . .
C1 C 0.3459(3) 0.6289(2) 0.34266(15) 0.0159(5) Uani 1 1 d . . . . .
C2 C 0.8190(3) 0.5280(2) 0.42748(15) 0.0188(5) Uani 1 1 d . . . . .
H2 H 0.797709 0.443541 0.402289 0.023 Uiso 1 1 calc R . . . .
C3 C 0.9631(3) 0.5899(3) 0.41546(16) 0.0211(5) Uani 1 1 d . . . . .
H3 H 1.037714 0.549025 0.381916 0.025 Uiso 1 1 calc R . . . .
C4 C 0.9968(3) 0.7121(3) 0.45291(16) 0.0231(5) Uani 1 1 d . . . . .
H4 H 1.095912 0.754751 0.446620 0.028 Uiso 1 1 calc R . . . .
C5 C 0.8840(3) 0.7712(3) 0.49967(15) 0.0202(5) Uani 1 1 d . . . . .
H5 H 0.904238 0.854701 0.526179 0.024 Uiso 1 1 calc R . . . .
C6 C 0.7408(3) 0.7057(2) 0.50688(14) 0.0175(5) Uani 1 1 d . . . . .
C7 C 0.6033(3) 0.7565(2) 0.54612(15) 0.0172(5) Uani 1 1 d . . . . .
C8 C 0.4136(3) 0.8688(2) 0.59864(14) 0.0169(5) Uani 1 1 d . . . . .
C9 C 0.3225(3) 0.9739(2) 0.63797(14) 0.0167(5) Uani 1 1 d . . . . .
C10 C 0.3120(3) 1.1892(3) 0.68450(16) 0.0220(5) Uani 1 1 d . . . . .
H10 H 0.359255 1.275272 0.691098 0.026 Uiso 1 1 calc R . . . .
C11 C 0.1656(3) 1.1682(2) 0.71671(15) 0.0198(5) Uani 1 1 d . . . . .
H11 H 0.115160 1.238021 0.745083 0.024 Uiso 1 1 calc R . . . .
C12 C 0.0940(3) 1.0438(3) 0.70685(15) 0.0204(5) Uani 1 1 d . . . . .
H12 H -0.007446 1.027060 0.727064 0.024 Uiso 1 1 calc R . . . .
C13 C 0.1749(3) 0.9437(2) 0.66641(15) 0.0195(5) Uani 1 1 d . . . . .
H13 H 0.129999 0.857049 0.658538 0.023 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Se1 C1 1.808(2) . ?
Fe1 N1 1.952(2) . ?
Fe1 N1 1.952(2) 3_666 ?
Fe1 N2 2.015(2) . ?
Fe1 N2 2.015(2) 3_666 ?
Fe1 N3 1.957(2) 3_666 ?
Fe1 N3 1.957(2) . ?
N1 C1 1.157(3) . ?
N2 C2 1.344(3) . ?
N2 C6 1.366(3) . ?
N3 N4 1.361(3) . ?
N3 C7 1.327(3) . ?
N4 C8 1.318(3) . ?
N5 N6 1.427(3) . ?
N5 C7 1.355(3) . ?
N5 C8 1.368(3) . ?
N6 H6A 0.95(3) . ?
N6 H6B 0.90(3) . ?
N7 C9 1.341(3) . ?
N7 C10 1.337(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.389(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.386(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.386(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.386(3) . ?
C6 C7 1.450(3) . ?
C8 C9 1.469(3) . ?
C9 C13 1.388(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.387(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.386(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.396(4) . ?
C13 H13 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 N2 89.80(8) . 3_666 ?
N1 Fe1 N2 90.21(8) . . ?
N1 Fe1 N2 90.20(8) 3_666 3_666 ?
N1 Fe1 N2 89.80(8) 3_666 . ?
N1 Fe1 N3 87.94(8) 3_666 3_666 ?
N1 Fe1 N3 87.94(8) . . ?
N1 Fe1 N3 92.06(8) . 3_666 ?
N1 Fe1 N3 92.06(8) 3_666 . ?
N2 Fe1 N2 180.0 . 3_666 ?
N3 Fe1 N2 79.86(8) . . ?
N3 Fe1 N2 100.14(8) 3_666 . ?
N3 Fe1 N2 100.14(8) . 3_666 ?
N3 Fe1 N2 79.86(8) 3_666 3_666 ?
N3 Fe1 N3 180.00(11) 3_666 . ?
C1 N1 Fe1 171.4(2) . . ?
C2 N2 Fe1 126.69(17) . . ?
C2 N2 C6 117.3(2) . . ?
C6 N2 Fe1 116.03(16) . . ?
N4 N3 Fe1 135.85(16) . . ?
C7 N3 Fe1 115.20(16) . . ?
C7 N3 N4 108.83(19) . . ?
C8 N4 N3 106.84(19) . . ?
C7 N5 N6 124.6(2) . . ?
C7 N5 C8 105.7(2) . . ?
C8 N5 N6 129.6(2) . . ?
N5 N6 H6A 105.3(18) . . ?
N5 N6 H6B 104.8(19) . . ?
H6A N6 H6B 103(3) . . ?
C10 N7 C9 116.8(2) . . ?
N1 C1 Se1 177.9(2) . . ?
N2 C2 H2 118.7 . . ?
N2 C2 C3 122.7(2) . . ?
C3 C2 H2 118.7 . . ?
C2 C3 H3 120.3 . . ?
C4 C3 C2 119.3(2) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 H4 120.5 . . ?
C5 C4 C3 119.1(2) . . ?
C5 C4 H4 120.5 . . ?
C4 C5 H5 120.8 . . ?
C4 C5 C6 118.5(2) . . ?
C6 C5 H5 120.8 . . ?
N2 C6 C5 123.1(2) . . ?
N2 C6 C7 110.1(2) . . ?
C5 C6 C7 126.7(2) . . ?
N3 C7 N5 108.7(2) . . ?
N3 C7 C6 118.2(2) . . ?
N5 C7 C6 132.9(2) . . ?
N4 C8 N5 109.9(2) . . ?
N4 C8 C9 123.8(2) . . ?
N5 C8 C9 126.3(2) . . ?
N7 C9 C8 116.6(2) . . ?
N7 C9 C13 123.8(2) . . ?
C13 C9 C8 119.6(2) . . ?
N7 C10 H10 118.1 . . ?
N7 C10 C11 123.7(2) . . ?
C11 C10 H10 118.1 . . ?
C10 C11 H11 120.5 . . ?
C12 C11 C10 119.0(2) . . ?
C12 C11 H11 120.5 . . ?
C11 C12 H12 120.9 . . ?
C11 C12 C13 118.2(2) . . ?
C13 C12 H12 120.9 . . ?
C9 C13 C12 118.4(2) . . ?
C9 C13 H13 120.8 . . ?
C12 C13 H13 120.8 . . ?

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
_geom_hbond_publ_flag
N6 H6A Se1 0.95(3) 2.69(3) 3.476(2) 141(2) 4_676 yes
N6 H6B N7 0.90(3) 2.12(3) 2.855(3) 139(3) . yes
C2 H2 N4 0.95 2.35 3.134(3) 139.8 3_666 yes

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
Fe1 N2 C2 C3 -176.90(18) . . . . ?
Fe1 N2 C6 C5 174.87(18) . . . . ?
Fe1 N2 C6 C7 -7.8(2) . . . . ?
Fe1 N3 N4 C8 -176.69(18) . . . . ?
Fe1 N3 C7 N5 177.48(15) . . . . ?
Fe1 N3 C7 C6 2.4(3) . . . . ?
N2 C2 C3 C4 1.0(4) . . . . ?
N2 C6 C7 N3 3.6(3) . . . . ?
N2 C6 C7 N5 -170.0(2) . . . . ?
N3 N4 C8 N5 0.9(3) . . . . ?
N3 N4 C8 C9 -177.5(2) . . . . ?
N4 N3 C7 N5 0.9(3) . . . . ?
N4 N3 C7 C6 -174.17(19) . . . . ?
N4 C8 C9 N7 -172.8(2) . . . . ?
N4 C8 C9 C13 7.8(4) . . . . ?
N5 C8 C9 N7 9.1(4) . . . . ?
N5 C8 C9 C13 -170.3(2) . . . . ?
N6 N5 C7 N3 176.5(2) . . . . ?
N6 N5 C7 C6 -9.5(4) . . . . ?
N6 N5 C8 N4 -177.0(2) . . . . ?
N6 N5 C8 C9 1.4(4) . . . . ?
N7 C9 C13 C12 -2.2(4) . . . . ?
N7 C10 C11 C12 -0.7(4) . . . . ?
C2 N2 C6 C5 -3.9(3) . . . . ?
C2 N2 C6 C7 173.4(2) . . . . ?
C2 C3 C4 C5 -1.8(4) . . . . ?
C3 C4 C5 C6 -0.3(4) . . . . ?
C4 C5 C6 N2 3.2(4) . . . . ?
C4 C5 C6 C7 -173.7(2) . . . . ?
C5 C6 C7 N3 -179.2(2) . . . . ?
C5 C6 C7 N5 7.2(4) . . . . ?
C6 N2 C2 C3 1.7(3) . . . . ?
C7 N3 N4 C8 -1.1(3) . . . . ?
C7 N5 C8 N4 -0.4(3) . . . . ?
C7 N5 C8 C9 178.0(2) . . . . ?
C8 N5 C7 N3 -0.3(3) . . . . ?
C8 N5 C7 C6 173.7(2) . . . . ?
C8 C9 C13 C12 177.1(2) . . . . ?
C9 N7 C10 C11 -1.5(4) . . . . ?
C10 N7 C9 C8 -176.4(2) . . . . ?
C10 N7 C9 C13 3.0(4) . . . . ?
C10 C11 C12 C13 1.5(4) . . . . ?
C11 C12 C13 C9 -0.2(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_125K
_database_code_depnum_ccdc_archive 'CCDC 1856788'
_audit_update_record             
;
2018-07-19 deposited with the CCDC.
2018-10-09 downloaded from the CCDC.
;
_audit_creation_date             2017-06-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelxl_version_number           2013-4
_chemical_name_common            '[Fe(abpt)2(NCSe)2] polymorph A'
_chemical_name_systematic        
bis(4-amino-3,5-bis(pyridin-2-yl)-1,2,4-triazole)-bis(isoselenocyanato)-iron(II)
_chemical_formula_moiety         'C26 H20 Fe N14 Se2'
_chemical_formula_sum            'C26 H20 Fe N14 Se2'
_chemical_formula_weight         742.33
_chemical_melting_point          ?
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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.4560(3)
_cell_length_b                   9.9693(4)
_cell_length_c                   16.3570(7)
_cell_angle_alpha                90
_cell_angle_beta                 93.0825(7)
_cell_angle_gamma                90
_cell_volume                     1376.91(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8925
_cell_measurement_temperature    125(2)
_cell_measurement_theta_max      28.26
_cell_measurement_theta_min      2.39
_shelx_estimated_absorpt_T_max   0.625
_shelx_estimated_absorpt_T_min   0.486
_exptl_absorpt_coefficient_mu    3.239
_exptl_absorpt_correction_T_max  0.6301
_exptl_absorpt_correction_T_min  0.4935
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction (numerical 
with multi-scan). wR2(int) was 0.0722 before and 0.0509 after correction. 
The Ratio of minimum to maximum transmission is 0.7832. The λ/2 correction 
factor is 0.0015.
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.790
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             736
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 1.00 0.00 0.105
0.00 -1.00 0.00 0.105
1.00 0.00 1.00 0.130
-1.00 0.00 1.00 0.130
0.00 0.00 -1.00 0.080
0.00 0.00 1.00 0.080
-1.00 0.00 -1.00 0.130
1.00 0.00 -1.00 0.130

_exptl_crystal_preparation       
'Slow diffusion of abpt ligand in methanol solution into 1:1 methanol:water Fe2+/2(NCSe-) solution'
_exptl_crystal_recrystallization_method 'water/methanol slow diffusion'
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_av_unetI/netI     0.0279
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15248
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         28.266
_diffrn_reflns_theta_min         2.393
_diffrn_ambient_temperature      125(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker SMART CCD 1K area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 1K area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3035
_reflns_number_total             3421
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v6.45A (Bruker, 2003)'
_computing_data_collection       'SMART v5.049 (Bruker, 1999)'
_computing_data_reduction        'SAINT v6.45A (Bruker, 2003)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.658
_refine_diff_density_min         -0.633
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         3421
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0311
_refine_ls_restrained_S_all      1.093
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0194P)²+1.9322P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0655
_refine_ls_wR_factor_ref         0.0679
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C10(H10), C11(H11), C12(H12), C13(H13)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
Se1 Se 0.26317(3) 0.72404(3) 0.25675(2) 0.02481(8) Uani 1 1 d . . . . .
Fe1 Fe 0.5000 0.5000 0.5000 0.01393(10) Uani 1 2 d S T P . .
N1 N 0.4016(2) 0.57105(19) 0.39839(12) 0.0172(4) Uani 1 1 d . . . . .
N2 N 0.7083(2) 0.58284(19) 0.47337(12) 0.0178(4) Uani 1 1 d . . . . .
N3 N 0.4766(2) 0.67826(19) 0.54801(12) 0.0182(4) Uani 1 1 d . . . . .
N4 N 0.3567(2) 0.74875(18) 0.58007(12) 0.0180(4) Uani 1 1 d . . . . .
N5 N 0.5679(2) 0.87764(19) 0.57806(12) 0.0181(4) Uani 1 1 d . . . . .
N6 N 0.6780(2) 0.9851(2) 0.59016(14) 0.0226(4) Uani 1 1 d . . . . .
H6A H 0.729(3) 0.963(3) 0.6424(19) 0.027 Uiso 1 1 d R . . . .
H6B H 0.615(3) 1.060(3) 0.6024(17) 0.027 Uiso 1 1 d R . . . .
N7 N 0.3906(2) 1.09472(19) 0.64484(12) 0.0203(4) Uani 1 1 d . . . . .
C1 C 0.3456(3) 0.6287(2) 0.34296(14) 0.0177(4) Uani 1 1 d . . . . .
C2 C 0.8187(3) 0.5281(2) 0.42752(15) 0.0208(5) Uani 1 1 d . . . . .
H2 H 0.7975 0.4436 0.4024 0.025 Uiso 1 1 calc R . . . .
C3 C 0.9627(3) 0.5903(2) 0.41553(16) 0.0231(5) Uani 1 1 d . . . . .
H3 H 1.0370 0.5497 0.3817 0.028 Uiso 1 1 calc R . . . .
C4 C 0.9967(3) 0.7120(3) 0.45330(16) 0.0245(5) Uani 1 1 d . . . . .
H4 H 1.0962 0.7542 0.4475 0.029 Uiso 1 1 calc R . . . .
C5 C 0.8835(3) 0.7713(2) 0.49970(15) 0.0221(5) Uani 1 1 d . . . . .
H5 H 0.9034 0.8551 0.5259 0.026 Uiso 1 1 calc R . . . .
C6 C 0.7409(3) 0.7055(2) 0.50699(14) 0.0184(4) Uani 1 1 d . . . . .
C7 C 0.6028(3) 0.7561(2) 0.54616(14) 0.0181(5) Uani 1 1 d . . . . .
C8 C 0.4135(3) 0.8684(2) 0.59875(14) 0.0177(4) Uani 1 1 d . . . . .
C9 C 0.3224(3) 0.9736(2) 0.63793(14) 0.0188(5) Uani 1 1 d . . . . .
C10 C 0.3123(3) 1.1892(2) 0.68451(15) 0.0232(5) Uani 1 1 d . . . . .
H10 H 0.3594 1.2753 0.6911 0.028 Uiso 1 1 calc R . . . .
C11 C 0.1652(3) 1.1677(2) 0.71664(15) 0.0220(5) Uani 1 1 d . . . . .
H11 H 0.1146 1.2373 0.7450 0.026 Uiso 1 1 calc R . . . .
C12 C 0.0941(3) 1.0435(2) 0.70663(15) 0.0224(5) Uani 1 1 d . . . . .
H12 H -0.0074 1.0268 0.7267 0.027 Uiso 1 1 calc R . . . .
C13 C 0.1748(3) 0.9433(2) 0.66643(15) 0.0210(5) Uani 1 1 d . . . . .
H13 H 0.1299 0.8566 0.6587 0.025 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Se1 C1 1.809(2) . ?
Fe1 N1 1.951(2) . ?
Fe1 N1 1.951(2) 3_666 ?
Fe1 N2 2.0141(19) 3_666 ?
Fe1 N2 2.0141(19) . ?
Fe1 N3 1.9573(19) . ?
Fe1 N3 1.9573(19) 3_666 ?
N1 C1 1.154(3) . ?
N2 C2 1.345(3) . ?
N2 C6 1.362(3) . ?
N3 N4 1.362(3) . ?
N3 C7 1.321(3) . ?
N4 C8 1.316(3) . ?
N5 N6 1.426(3) . ?
N5 C7 1.358(3) . ?
N5 C8 1.370(3) . ?
N6 H6A 0.96(3) . ?
N6 H6B 0.94(3) . ?
N7 C9 1.340(3) . ?
N7 C10 1.339(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.389(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.385(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.385(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.384(3) . ?
C6 C7 1.453(3) . ?
C8 C9 1.469(3) . ?
C9 C13 1.389(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.392(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.382(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.394(3) . ?
C13 H13 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 N2 90.27(8) 3_666 3_666 ?
N1 Fe1 N2 89.73(8) 3_666 . ?
N1 Fe1 N2 89.73(8) . 3_666 ?
N1 Fe1 N2 90.27(8) . . ?
N1 Fe1 N3 92.04(8) 3_666 . ?
N1 Fe1 N3 87.97(8) . . ?
N1 Fe1 N3 87.96(8) 3_666 3_666 ?
N1 Fe1 N3 92.03(8) . 3_666 ?
N2 Fe1 N2 180.0 3_666 . ?
N3 Fe1 N2 79.80(8) . . ?
N3 Fe1 N2 100.20(8) 3_666 . ?
N3 Fe1 N2 100.20(8) . 3_666 ?
N3 Fe1 N2 79.80(8) 3_666 3_666 ?
N3 Fe1 N3 180.0 . 3_666 ?
C1 N1 Fe1 171.35(19) . . ?
C2 N2 Fe1 126.57(16) . . ?
C2 N2 C6 117.2(2) . . ?
C6 N2 Fe1 116.17(15) . . ?
N4 N3 Fe1 135.77(15) . . ?
C7 N3 Fe1 115.15(15) . . ?
C7 N3 N4 108.95(18) . . ?
C8 N4 N3 106.69(18) . . ?
C7 N5 N6 124.72(19) . . ?
C7 N5 C8 105.35(19) . . ?
C8 N5 N6 129.83(19) . . ?
N5 N6 H6A 102.1(17) . . ?
N5 N6 H6B 104.5(18) . . ?
H6A N6 H6B 103(2) . . ?
C10 N7 C9 117.0(2) . . ?
N1 C1 Se1 177.8(2) . . ?
N2 C2 H2 118.7 . . ?
N2 C2 C3 122.5(2) . . ?
C3 C2 H2 118.7 . . ?
C2 C3 H3 120.3 . . ?
C4 C3 C2 119.4(2) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 H4 120.5 . . ?
C3 C4 C5 119.0(2) . . ?
C5 C4 H4 120.5 . . ?
C4 C5 H5 120.8 . . ?
C6 C5 C4 118.4(2) . . ?
C6 C5 H5 120.8 . . ?
N2 C6 C5 123.3(2) . . ?
N2 C6 C7 109.87(19) . . ?
C5 C6 C7 126.7(2) . . ?
N3 C7 N5 108.8(2) . . ?
N3 C7 C6 118.4(2) . . ?
N5 C7 C6 132.6(2) . . ?
N4 C8 N5 110.2(2) . . ?
N4 C8 C9 123.7(2) . . ?
N5 C8 C9 126.1(2) . . ?
N7 C9 C8 116.5(2) . . ?
N7 C9 C13 123.9(2) . . ?
C13 C9 C8 119.6(2) . . ?
N7 C10 H10 118.3 . . ?
N7 C10 C11 123.3(2) . . ?
C11 C10 H10 118.3 . . ?
C10 C11 H11 120.5 . . ?
C12 C11 C10 119.0(2) . . ?
C12 C11 H11 120.5 . . ?
C11 C12 H12 120.8 . . ?
C11 C12 C13 118.5(2) . . ?
C13 C12 H12 120.8 . . ?
C9 C13 C12 118.3(2) . . ?
C9 C13 H13 120.9 . . ?
C12 C13 H13 120.9 . . ?

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
N6 H6A Se1 0.96(3) 2.65(3) 3.476(2) 145(2) 4_676
N6 H6B N7 0.94(3) 2.09(3) 2.853(3) 138(2) .
C2 H2 N4 0.95 2.35 3.132(3) 139.9 3_666

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
Fe1 N2 C2 C3 -176.94(17) . . . . ?
Fe1 N2 C6 C5 175.05(18) . . . . ?
Fe1 N2 C6 C7 -8.0(2) . . . . ?
Fe1 N3 N4 C8 -176.70(18) . . . . ?
Fe1 N3 C7 N5 177.45(14) . . . . ?
Fe1 N3 C7 C6 2.3(3) . . . . ?
N2 C2 C3 C4 1.4(4) . . . . ?
N2 C6 C7 N3 3.8(3) . . . . ?
N2 C6 C7 N5 -170.0(2) . . . . ?
N3 N4 C8 N5 1.0(3) . . . . ?
N3 N4 C8 C9 -177.7(2) . . . . ?
N4 N3 C7 N5 0.9(3) . . . . ?
N4 N3 C7 C6 -174.27(19) . . . . ?
N4 C8 C9 N7 -172.9(2) . . . . ?
N4 C8 C9 C13 8.1(4) . . . . ?
N5 C8 C9 N7 8.7(3) . . . . ?
N5 C8 C9 C13 -170.4(2) . . . . ?
N6 N5 C7 N3 176.4(2) . . . . ?
N6 N5 C7 C6 -9.4(4) . . . . ?
N6 N5 C8 N4 -176.9(2) . . . . ?
N6 N5 C8 C9 1.7(4) . . . . ?
N7 C9 C13 C12 -1.8(4) . . . . ?
N7 C10 C11 C12 -0.9(4) . . . . ?
C2 N2 C6 C5 -3.6(3) . . . . ?
C2 N2 C6 C7 173.4(2) . . . . ?
C2 C3 C4 C5 -2.5(4) . . . . ?
C3 C4 C5 C6 0.6(4) . . . . ?
C4 C5 C6 N2 2.5(4) . . . . ?
C4 C5 C6 C7 -173.9(2) . . . . ?
C5 C6 C7 N3 -179.4(2) . . . . ?
C5 C6 C7 N5 6.8(4) . . . . ?
C6 N2 C2 C3 1.5(3) . . . . ?
C7 N3 N4 C8 -1.2(3) . . . . ?
C7 N5 C8 N4 -0.5(3) . . . . ?
C7 N5 C8 C9 178.2(2) . . . . ?
C8 N5 C7 N3 -0.3(3) . . . . ?
C8 N5 C7 C6 174.0(2) . . . . ?
C8 C9 C13 C12 177.2(2) . . . . ?
C9 N7 C10 C11 -1.2(4) . . . . ?
C10 N7 C9 C8 -176.4(2) . . . . ?
C10 N7 C9 C13 2.6(4) . . . . ?
C10 C11 C12 C13 1.7(4) . . . . ?
C11 C12 C13 C9 -0.4(4) . . . . ?

_olex2_exptl_crystal_mounting_method 
'Glued onto a glass fibre using epoxy adhesive'
_olex2_submission_original_sample_id 13HM090
_olex2_submission_special_instructions 'No special instructions were received'
