# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_njust_bx202001_yx_26_0m
_database_code_depnum_ccdc_archive 'CCDC 2333208'
loop_
_audit_author_name
_audit_author_address
'xin bao'
;School of Chemical Engineering, Nanjing University of Science and Technology
China
;
_audit_update_record             
;
2024-02-16 deposited with the CCDC.	2024-04-23 downloaded from the CCDC.
;
_audit_creation_date             2020-11-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H26 Fe N6 Se2'
_chemical_formula_sum            'C28 H26 Fe N6 Se2'
_chemical_formula_weight         660.32
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.4622(3)
_cell_length_b                   13.4258(6)
_cell_length_c                   14.0208(5)
_cell_angle_alpha                95.0903(12)
_cell_angle_beta                 92.7699(12)
_cell_angle_gamma                93.8097(12)
_cell_volume                     1393.98(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7873
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.901
_cell_measurement_theta_min      2.740
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.180
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6658
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0559 before and 0.0380 after correction. The Ratio of minimum to maximum transmission is 0.8931. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             660
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_av_unetI/netI     0.0362
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16961
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.518
_diffrn_reflns_theta_min         2.208
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4592
_reflns_number_total             6257
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.714
_refine_diff_density_min         -0.848
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         6257
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0634
_refine_ls_R_factor_gt           0.0390
_refine_ls_restrained_S_all      1.033
_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)+(0.0316P)²+1.0586P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0803
_refine_ls_wR_factor_ref         0.0882
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2.a Ternary CH refined with riding coordinates:
 N3(H3), N2(H2)
2.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C6(H6A,H6B)
2.c Aromatic/amide H refined with riding coordinates:
 C25(H25), C11(H11), C26(H26), C19(H19), C4(H4), C2(H2A), C17(H17), C16(H16),
 C14(H14), C13(H13), C20(H20), C18(H18), C24(H24), C22(H22), C23(H23), C1(H1)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 -0.58571(4) 0.00713(3) 0.34594(3) 0.06192(12) Uani 1 1 d . . . . .
Se2 Se -0.32156(6) 0.52480(3) 0.31458(3) 0.06911(13) Uani 1 1 d . . . . .
Fe3 Fe -0.04612(5) 0.23346(3) 0.44671(3) 0.03777(11) Uani 1 1 d . . . . .
N6 N -0.2483(3) 0.11738(19) 0.41900(19) 0.0510(6) Uani 1 1 d . . . . .
N3 N 0.1480(3) 0.14838(16) 0.52784(16) 0.0380(5) Uani 1 1 d . . . . .
H3 H 0.1806 0.0898 0.4873 0.046 Uiso 1 1 calc R . . . .
C27 C -0.3808(4) 0.0746(2) 0.3910(2) 0.0404(6) Uani 1 1 d . . . . .
C5 C 0.1698(4) 0.2769(2) 0.2760(2) 0.0420(6) Uani 1 1 d . . . . .
N2 N 0.2042(3) 0.33324(17) 0.44652(16) 0.0406(5) Uani 1 1 d . . . . .
H2 H 0.1979 0.3919 0.4928 0.049 Uiso 1 1 calc R . . . .
N1 N 0.0550(3) 0.20457(17) 0.30321(16) 0.0403(5) Uani 1 1 d . . . . .
C25 C -0.2555(5) 0.2327(4) 1.0459(3) 0.0722(11) Uani 1 1 d . . . . .
H25 H -0.2787 0.1770 1.0795 0.087 Uiso 1 1 calc R . . . .
N5 N -0.1951(3) 0.3515(2) 0.4030(2) 0.0582(7) Uani 1 1 d . . . . .
C11 C -0.0711(3) 0.2100(2) 0.7538(2) 0.0420(6) Uani 1 1 d . . . . .
H11 H -0.0274 0.1635 0.7928 0.050 Uiso 1 1 calc R . . . .
C26 C -0.2231(4) 0.2204(3) 0.9499(2) 0.0579(8) Uani 1 1 d . . . . .
H26 H -0.2223 0.1561 0.9194 0.070 Uiso 1 1 calc R . . . .
C7 C 0.3575(4) 0.2761(2) 0.4739(2) 0.0469(7) Uani 1 1 d . . . . .
H7A H 0.4618 0.3218 0.4930 0.056 Uiso 1 1 calc R . . . .
H7B H 0.3873 0.2316 0.4195 0.056 Uiso 1 1 calc R . . . .
C19 C 0.3373(4) 0.2640(3) -0.1176(2) 0.0666(10) Uani 1 1 d . . . . .
H19 H 0.3504 0.3219 -0.1492 0.080 Uiso 1 1 calc R . . . .
C8 C 0.3098(4) 0.2158(2) 0.5558(2) 0.0446(7) Uani 1 1 d . . . . .
H8A H 0.4094 0.1767 0.5727 0.053 Uiso 1 1 calc R . . . .
H8B H 0.2873 0.2606 0.6114 0.053 Uiso 1 1 calc R . . . .
C9 C 0.0566(4) 0.1158(2) 0.6116(2) 0.0431(7) Uani 1 1 d . . . . .
H9A H 0.1445 0.0956 0.6580 0.052 Uiso 1 1 calc R . . . .
H9B H -0.0270 0.0584 0.5918 0.052 Uiso 1 1 calc R . . . .
C4 C 0.2394(4) 0.2708(2) 0.1867(2) 0.0462(7) Uani 1 1 d . . . . .
H4 H 0.3193 0.3219 0.1705 0.055 Uiso 1 1 calc R . . . .
C28 C -0.2451(4) 0.4192(2) 0.3685(2) 0.0425(7) Uani 1 1 d . . . . .
C10 C -0.0441(3) 0.20028(19) 0.6572(2) 0.0367(6) Uani 1 1 d . . . . .
C6 C 0.2159(4) 0.3653(2) 0.3494(2) 0.0476(7) Uani 1 1 d . . . . .
H6A H 0.3367 0.3934 0.3412 0.057 Uiso 1 1 calc R . . . .
H6B H 0.1332 0.4168 0.3403 0.057 Uiso 1 1 calc R . . . .
C12 C -0.1632(4) 0.2889(2) 0.7937(2) 0.0443(7) Uani 1 1 d . . . . .
N4 N -0.1055(3) 0.26446(17) 0.59723(17) 0.0400(5) Uani 1 1 d . . . . .
C2 C 0.0762(4) 0.1140(2) 0.1506(2) 0.0477(7) Uani 1 1 d . . . . .
H2A H 0.0428 0.0566 0.1097 0.057 Uiso 1 1 calc R . . . .
C17 C 0.3567(5) 0.0880(3) -0.1163(3) 0.0691(10) Uani 1 1 d . . . . .
H17 H 0.3833 0.0269 -0.1470 0.083 Uiso 1 1 calc R . . . .
C16 C 0.2963(4) 0.0924(3) -0.0245(2) 0.0595(9) Uani 1 1 d . . . . .
H16 H 0.2821 0.0341 0.0063 0.071 Uiso 1 1 calc R . . . .
C14 C -0.1971(4) 0.3398(2) 0.6354(2) 0.0467(7) Uani 1 1 d . . . . .
H14 H -0.2417 0.3846 0.5948 0.056 Uiso 1 1 calc R . . . .
C13 C -0.2282(4) 0.3538(2) 0.7309(2) 0.0495(7) Uani 1 1 d . . . . .
H13 H -0.2929 0.4070 0.7536 0.059 Uiso 1 1 calc R . . . .
C20 C 0.2773(4) 0.2688(3) -0.0257(2) 0.0571(8) Uani 1 1 d . . . . .
H20 H 0.2504 0.3302 0.0043 0.069 Uiso 1 1 calc R . . . .
C3 C 0.1913(4) 0.1888(2) 0.1203(2) 0.0447(7) Uani 1 1 d . . . . .
C21 C -0.1915(4) 0.3024(3) 0.8979(2) 0.0509(8) Uani 1 1 d . . . . .
C18 C 0.3775(4) 0.1739(4) -0.1622(2) 0.0689(11) Uani 1 1 d . . . . .
H18 H 0.4190 0.1709 -0.2238 0.083 Uiso 1 1 calc R . . . .
C24 C -0.2536(6) 0.3267(4) 1.0916(3) 0.0883(13) Uani 1 1 d . . . . .
H24 H -0.2755 0.3351 1.1565 0.106 Uiso 1 1 calc R . . . .
C15 C 0.2567(4) 0.1832(3) 0.0221(2) 0.0488(7) Uani 1 1 d . . . . .
C22 C -0.1898(5) 0.3969(3) 0.9453(3) 0.0744(11) Uani 1 1 d . . . . .
H22 H -0.1685 0.4531 0.9120 0.089 Uiso 1 1 calc R . . . .
C23 C -0.2198(6) 0.4085(4) 1.0425(3) 0.0970(15) Uani 1 1 d . . . . .
H23 H -0.2168 0.4724 1.0743 0.116 Uiso 1 1 calc R . . . .
C1 C 0.0115(4) 0.1243(2) 0.2404(2) 0.0443(7) Uani 1 1 d . . . . .
H1 H -0.0661 0.0732 0.2588 0.053 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 C27 1.783(3) . ?
Se2 C28 1.778(3) . ?
Fe3 N6 2.093(3) . ?
Fe3 N3 2.234(2) . ?
Fe3 N2 2.225(2) . ?
Fe3 N1 2.194(2) . ?
Fe3 N5 2.113(3) . ?
Fe3 N4 2.187(2) . ?
N6 C27 1.144(3) . ?
N3 C8 1.476(3) . ?
N3 C9 1.471(4) . ?
C5 N1 1.346(3) . ?
C5 C4 1.375(4) . ?
C5 C6 1.510(4) . ?
N2 C7 1.474(4) . ?
N2 C6 1.469(4) . ?
N1 C1 1.341(4) . ?
C25 C26 1.377(5) . ?
C25 C24 1.362(6) . ?
N5 C28 1.142(4) . ?
C11 C10 1.375(4) . ?
C11 C12 1.392(4) . ?
C26 C21 1.386(5) . ?
C7 C8 1.505(4) . ?
C19 C20 1.382(5) . ?
C19 C18 1.369(5) . ?
C9 C10 1.514(4) . ?
C4 C3 1.393(4) . ?
C10 N4 1.343(3) . ?
C12 C13 1.387(4) . ?
C12 C21 1.483(4) . ?
N4 C14 1.344(3) . ?
C2 C3 1.386(4) . ?
C2 C1 1.370(4) . ?
C17 C16 1.381(5) . ?
C17 C18 1.373(5) . ?
C16 C15 1.387(5) . ?
C14 C13 1.369(4) . ?
C20 C15 1.385(4) . ?
C3 C15 1.481(4) . ?
C21 C22 1.378(5) . ?
C24 C23 1.363(6) . ?
C22 C23 1.389(6) . ?

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
N6 Fe3 N3 97.18(9) . . ?
N6 Fe3 N2 164.91(9) . . ?
N6 Fe3 N1 91.71(9) . . ?
N6 Fe3 N5 97.89(11) . . ?
N6 Fe3 N4 94.42(9) . . ?
N2 Fe3 N3 79.01(8) . . ?
N1 Fe3 N3 98.49(8) . . ?
N1 Fe3 N2 74.60(8) . . ?
N5 Fe3 N3 161.41(10) . . ?
N5 Fe3 N2 89.03(9) . . ?
N5 Fe3 N1 91.88(10) . . ?
N5 Fe3 N4 92.94(10) . . ?
N4 Fe3 N3 75.08(8) . . ?
N4 Fe3 N2 98.62(8) . . ?
N4 Fe3 N1 171.62(8) . . ?
C27 N6 Fe3 160.6(2) . . ?
C8 N3 Fe3 108.02(16) . . ?
C9 N3 Fe3 106.90(15) . . ?
C9 N3 C8 112.2(2) . . ?
N6 C27 Se1 179.2(3) . . ?
N1 C5 C4 122.0(3) . . ?
N1 C5 C6 115.6(2) . . ?
C4 C5 C6 122.4(2) . . ?
C7 N2 Fe3 108.13(16) . . ?
C6 N2 Fe3 107.21(16) . . ?
C6 N2 C7 112.1(2) . . ?
C5 N1 Fe3 115.46(18) . . ?
C1 N1 Fe3 126.93(18) . . ?
C1 N1 C5 117.6(2) . . ?
C24 C25 C26 119.9(4) . . ?
C28 N5 Fe3 165.7(2) . . ?
C10 C11 C12 120.5(3) . . ?
C25 C26 C21 121.1(4) . . ?
N2 C7 C8 109.7(2) . . ?
C18 C19 C20 120.0(4) . . ?
N3 C8 C7 109.7(2) . . ?
N3 C9 C10 110.2(2) . . ?
C5 C4 C3 120.7(3) . . ?
N5 C28 Se2 179.7(3) . . ?
C11 C10 C9 121.9(2) . . ?
N4 C10 C11 122.5(2) . . ?
N4 C10 C9 115.6(2) . . ?
N2 C6 C5 109.9(2) . . ?
C11 C12 C21 121.7(3) . . ?
C13 C12 C11 116.5(3) . . ?
C13 C12 C21 121.8(3) . . ?
C10 N4 Fe3 115.77(17) . . ?
C10 N4 C14 117.1(2) . . ?
C14 N4 Fe3 127.11(19) . . ?
C1 C2 C3 120.1(3) . . ?
C18 C17 C16 120.0(4) . . ?
C17 C16 C15 120.6(3) . . ?
N4 C14 C13 123.3(3) . . ?
C14 C13 C12 120.1(3) . . ?
C19 C20 C15 120.7(3) . . ?
C4 C3 C15 121.6(3) . . ?
C2 C3 C4 116.5(3) . . ?
C2 C3 C15 121.9(3) . . ?
C26 C21 C12 121.0(3) . . ?
C22 C21 C26 118.3(3) . . ?
C22 C21 C12 120.7(3) . . ?
C19 C18 C17 120.2(3) . . ?
C25 C24 C23 120.1(4) . . ?
C16 C15 C3 121.1(3) . . ?
C20 C15 C16 118.5(3) . . ?
C20 C15 C3 120.4(3) . . ?
C21 C22 C23 120.1(4) . . ?
C24 C23 C22 120.5(4) . . ?
N1 C1 C2 123.1(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_yx_33_123k
_database_code_depnum_ccdc_archive 'CCDC 2333211'
loop_
_audit_author_name
_audit_author_address
'xin bao'
;School of Chemical Engineering, Nanjing University of Science and Technology
China
;
_audit_update_record             
;
2024-02-16 deposited with the CCDC.	2024-04-23 downloaded from the CCDC.
;
_audit_creation_date             2023-06-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H26 Fe N6 Se2'
_chemical_formula_sum            'C28 H26 Fe N6 Se2'
_chemical_formula_weight         660.32
_chemical_absolute_configuration ?
_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      orthorhombic
_space_group_IT_number           41
_space_group_name_H-M_alt        'A e a 2'
_space_group_name_Hall           'A 2 -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x+1/2, y+1, z+1/2'
'x+1/2, -y+1, z+1/2'

_cell_length_a                   13.5008(18)
_cell_length_b                   24.067(3)
_cell_length_c                   8.0492(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2615.4(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7586
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      2.27
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.390
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5533
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1516 before and 0.0848 after correction.
The Ratio of minimum to maximum transmission is 0.7421.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.677
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_av_unetI/netI     0.0447
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            12765
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.572
_diffrn_reflns_theta_min         2.267
_diffrn_ambient_temperature      123.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.803
_reflns_Friedel_fraction_full    0.951
_reflns_Friedel_fraction_max     0.926
_reflns_number_gt                2634
_reflns_number_total             2935
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.455
_refine_diff_density_min         -0.407
_refine_diff_density_rms         0.071
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.032(13)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         2935
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_gt           0.0272
_refine_ls_restrained_S_all      1.044
_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)+(0.0138P)²+1.6235P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0477
_refine_ls_wR_factor_ref         0.0496
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.968(13)
 0.032(13)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
3.a Ternary CH refined with riding coordinates:
 N2(H2)
3.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B)
3.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C13(H13), C11(H11), C1(H1), C10(H10), C2(H2A), C9(H9), C12(H12)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.29870(2) 0.60668(2) 0.12952(6) 0.02133(10) Uani 1 1 d . . . . .
Fe1 Fe 0.500000 0.500000 0.52212(10) 0.01088(15) Uani 1 2 d S T P . .
N3 N 0.4260(2) 0.54177(13) 0.3570(4) 0.0143(7) Uani 1 1 d . . . . .
N1 N 0.6040(2) 0.55730(11) 0.5493(4) 0.0124(6) Uani 1 1 d . . . . .
C5 C 0.5783(2) 0.60111(12) 0.6457(6) 0.0129(8) Uani 1 1 d . . . . .
N2 N 0.4335(2) 0.54371(12) 0.7020(4) 0.0132(7) Uani 1 1 d . . . . .
H2 H 0.360766 0.544727 0.678737 0.016 Uiso 1 1 calc R U . . .
C3 C 0.7446(2) 0.63732(12) 0.6516(5) 0.0132(8) Uani 1 1 d . . . . .
C4 C 0.6447(3) 0.64130(14) 0.6953(5) 0.0148(8) Uani 1 1 d . . . . .
H4 H 0.622471 0.671926 0.759764 0.018 Uiso 1 1 calc R U . . .
C13 C 0.7907(3) 0.73142(14) 0.7591(6) 0.0228(9) Uani 1 1 d . . . . .
H13 H 0.725664 0.743967 0.734221 0.027 Uiso 1 1 calc R U . . .
C11 C 0.9526(3) 0.74913(15) 0.8711(5) 0.0250(10) Uani 1 1 d . . . . .
H11 H 0.997517 0.772960 0.927409 0.030 Uiso 1 1 calc R U . . .
C1 C 0.7001(2) 0.55327(15) 0.5054(5) 0.0142(7) Uani 1 1 d . . . . .
H1 H 0.720177 0.522992 0.437576 0.017 Uiso 1 1 calc R U . . .
C10 C 0.9823(3) 0.69642(15) 0.8231(5) 0.0224(9) Uani 1 1 d . . . . .
H10 H 1.048642 0.684772 0.841681 0.027 Uiso 1 1 calc R U . . .
C2 C 0.7705(3) 0.59130(14) 0.5551(4) 0.0147(8) Uani 1 1 d . . . . .
H2A H 0.837583 0.586145 0.523172 0.018 Uiso 1 1 calc R U . . .
C14 C 0.3757(2) 0.56717(15) 0.2705(5) 0.0143(8) Uani 1 1 d . . . . .
C8 C 0.8187(2) 0.67724(14) 0.7171(5) 0.0153(8) Uani 1 1 d . . . . .
C6 C 0.4717(3) 0.60127(14) 0.7004(5) 0.0155(8) Uani 1 1 d . . . . .
H6A H 0.466328 0.617579 0.812985 0.019 Uiso 1 1 calc R U . . .
H6B H 0.431742 0.624205 0.623341 0.019 Uiso 1 1 calc R U . . .
C9 C 0.9156(3) 0.66073(15) 0.7482(5) 0.0171(8) Uani 1 1 d . . . . .
H9 H 0.936344 0.624431 0.717489 0.021 Uiso 1 1 calc R U . . .
C7 C 0.4496(3) 0.51375(15) 0.8609(5) 0.0191(9) Uani 1 1 d . . . . .
H7A H 0.397511 0.485244 0.875636 0.023 Uiso 1 1 calc R U . . .
H7B H 0.445210 0.540224 0.954707 0.023 Uiso 1 1 calc R U . . .
C12 C 0.8570(3) 0.76705(17) 0.8367(6) 0.0277(10) Uani 1 1 d . . . . .
H12 H 0.837072 0.803593 0.866148 0.033 Uiso 1 1 calc R U . . .


_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 C14 1.809(4) . ?
Fe1 N3 1.943(3) 2_665 ?
Fe1 N3 1.943(3) . ?
Fe1 N1 1.980(3) . ?
Fe1 N1 1.980(3) 2_665 ?
Fe1 N2 2.002(3) 2_665 ?
Fe1 N2 2.002(3) . ?
N3 C14 1.149(4) . ?
N1 C5 1.354(4) . ?
N1 C1 1.349(4) . ?
C5 C4 1.379(5) . ?
C5 C6 1.505(5) . ?
N2 H2 1.0000 . ?
N2 C6 1.478(4) . ?
N2 C7 1.484(5) . ?
C3 C4 1.396(5) . ?
C3 C2 1.397(5) . ?
C3 C8 1.484(5) . ?
C4 H4 0.9500 . ?
C13 H13 0.9500 . ?
C13 C8 1.399(5) . ?
C13 C12 1.388(5) . ?
C11 H11 0.9500 . ?
C11 C10 1.386(5) . ?
C11 C12 1.388(6) . ?
C1 H1 0.9500 . ?
C1 C2 1.378(5) . ?
C10 H10 0.9500 . ?
C10 C9 1.383(5) . ?
C2 H2A 0.9500 . ?
C8 C9 1.391(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C9 H9 0.9500 . ?
C7 C7 1.512(7) 2_665 ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C12 H12 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
N3 Fe1 N3 93.67(18) . 2_665 ?
N3 Fe1 N1 94.10(12) 2_665 . ?
N3 Fe1 N1 94.57(12) 2_665 2_665 ?
N3 Fe1 N1 94.57(11) . . ?
N3 Fe1 N1 94.10(12) . 2_665 ?
N3 Fe1 N2 89.56(11) 2_665 2_665 ?
N3 Fe1 N2 175.59(13) 2_665 . ?
N3 Fe1 N2 89.57(11) . . ?
N3 Fe1 N2 175.59(13) . 2_665 ?
N1 Fe1 N1 167.31(18) . 2_665 ?
N1 Fe1 N2 82.65(12) 2_665 2_665 ?
N1 Fe1 N2 88.17(12) 2_665 . ?
N1 Fe1 N2 82.65(12) . . ?
N1 Fe1 N2 88.17(12) . 2_665 ?
N2 Fe1 N2 87.36(17) 2_665 . ?
C14 N3 Fe1 173.6(3) . . ?
C5 N1 Fe1 115.1(2) . . ?
C1 N1 Fe1 127.1(2) . . ?
C1 N1 C5 116.9(3) . . ?
N1 C5 C4 123.1(3) . . ?
N1 C5 C6 114.5(3) . . ?
C4 C5 C6 122.4(3) . . ?
Fe1 N2 H2 108.5 . . ?
C6 N2 Fe1 109.3(2) . . ?
C6 N2 H2 108.5 . . ?
C6 N2 C7 114.3(3) . . ?
C7 N2 Fe1 107.6(2) . . ?
C7 N2 H2 108.5 . . ?
C4 C3 C2 115.9(3) . . ?
C4 C3 C8 121.1(3) . . ?
C2 C3 C8 122.8(3) . . ?
C5 C4 C3 120.5(3) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C8 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C12 C13 C8 120.7(4) . . ?
C10 C11 H11 120.1 . . ?
C10 C11 C12 119.9(4) . . ?
C12 C11 H11 120.1 . . ?
N1 C1 H1 118.7 . . ?
N1 C1 C2 122.6(3) . . ?
C2 C1 H1 118.7 . . ?
C11 C10 H10 119.9 . . ?
C9 C10 C11 120.1(4) . . ?
C9 C10 H10 119.9 . . ?
C3 C2 H2A 119.5 . . ?
C1 C2 C3 121.0(3) . . ?
C1 C2 H2A 119.5 . . ?
N3 C14 Se1 178.4(3) . . ?
C13 C8 C3 120.5(3) . . ?
C9 C8 C3 120.9(3) . . ?
C9 C8 C13 118.5(3) . . ?
C5 C6 H6A 109.8 . . ?
C5 C6 H6B 109.8 . . ?
N2 C6 C5 109.5(3) . . ?
N2 C6 H6A 109.8 . . ?
N2 C6 H6B 109.8 . . ?
H6A C6 H6B 108.2 . . ?
C10 C9 C8 120.9(3) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
N2 C7 C7 110.2(2) . 2_665 ?
N2 C7 H7A 109.6 . . ?
N2 C7 H7B 109.6 . . ?
C7 C7 H7A 109.6 2_665 . ?
C7 C7 H7B 109.6 2_665 . ?
H7A C7 H7B 108.1 . . ?
C13 C12 C11 119.8(4) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?

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 N1 C5 C4 171.6(3) . . . . ?
Fe1 N1 C5 C6 -6.0(4) . . . . ?
Fe1 N1 C1 C2 -168.4(3) . . . . ?
Fe1 N2 C6 C5 -32.4(4) . . . . ?
Fe1 N2 C7 C7 34.5(4) . . . 2_665 ?
N1 C5 C4 C3 -2.2(6) . . . . ?
N1 C5 C6 N2 25.6(5) . . . . ?
N1 C1 C2 C3 -1.6(6) . . . . ?
C5 N1 C1 C2 0.2(5) . . . . ?
C3 C8 C9 C10 -174.1(3) . . . . ?
C4 C5 C6 N2 -152.1(4) . . . . ?
C4 C3 C2 C1 1.0(5) . . . . ?
C4 C3 C8 C13 -28.6(5) . . . . ?
C4 C3 C8 C9 147.2(4) . . . . ?
C13 C8 C9 C10 1.8(6) . . . . ?
C11 C10 C9 C8 1.1(6) . . . . ?
C1 N1 C5 C4 1.7(5) . . . . ?
C1 N1 C5 C6 -176.0(3) . . . . ?
C10 C11 C12 C13 2.1(6) . . . . ?
C2 C3 C4 C5 0.7(5) . . . . ?
C2 C3 C8 C13 156.8(4) . . . . ?
C2 C3 C8 C9 -27.4(5) . . . . ?
C8 C3 C4 C5 -174.2(3) . . . . ?
C8 C3 C2 C1 175.8(3) . . . . ?
C8 C13 C12 C11 0.9(6) . . . . ?
C6 C5 C4 C3 175.3(4) . . . . ?
C6 N2 C7 C7 -87.0(4) . . . 2_665 ?
C7 N2 C6 C5 88.2(4) . . . . ?
C12 C13 C8 C3 173.1(4) . . . . ?
C12 C13 C8 C9 -2.8(6) . . . . ?
C12 C11 C10 C9 -3.1(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.968(13)
2 0.032(13)

####################################################################### 
# 
# 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_yx_33_296k_a
_database_code_depnum_ccdc_archive 'CCDC 2333210'
loop_
_audit_author_name
_audit_author_address
BAO
;Nanjing University of Science and Technology
China
;
_audit_update_record             
;
2024-04-03 deposited with the CCDC.	2024-04-23 downloaded from the CCDC.
;
_audit_creation_date             2024-03-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H26 Fe N6 Se2'
_chemical_formula_sum            'C28 H26 Fe N6 Se2'
_chemical_formula_weight         660.32
_chemical_absolute_configuration ?
_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      orthorhombic
_space_group_IT_number           41
_space_group_name_H-M_alt        'A e a 2'
_space_group_name_Hall           'A 2 -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x+1/2, y+1, z+1/2'
'x+1/2, -y+1, z+1/2'

_cell_length_a                   13.6833(12)
_cell_length_b                   24.3553(19)
_cell_length_c                   8.2423(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2746.8(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4430
_cell_measurement_temperature    298
_cell_measurement_theta_max      23.994
_cell_measurement_theta_min      2.239
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.228
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5403
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1649 before and 0.0986 after correction. The Ratio of minimum to maximum transmission is 0.7247. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1320
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0554
_diffrn_reflns_av_unetI/netI     0.0718
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            13504
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.525
_diffrn_reflns_theta_min         2.239
_diffrn_ambient_temperature      298
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.849
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.976
_reflns_number_gt                2053
_reflns_number_total             3130
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.344
_refine_diff_density_min         -0.280
_refine_diff_density_rms         0.059
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.034(17)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         3130
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0919
_refine_ls_R_factor_gt           0.0409
_refine_ls_restrained_S_all      1.010
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0228P)²+0.2908P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0596
_refine_ls_wR_factor_ref         0.0684
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.966(17)
 0.034(17)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
3.a Ternary CH refined with riding coordinates:
 N2(H2)
3.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B)
3.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2A), C4(H4), C9(H9), C10(H10), C11(H11), C12(H12), C13(H13)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 1.70583(4) 1.39414(2) 1.87656(10) 0.0703(2) Uani 1 1 d . . . . .
Fe1 Fe 1.500000 1.500000 1.48736(14) 0.0389(2) Uani 1 2 d S T P . .
N3 N 1.5816(3) 1.45709(18) 1.6545(6) 0.0558(13) Uani 1 1 d . . . . .
N1 N 1.6137(3) 1.55986(15) 1.4386(4) 0.0410(11) Uani 1 1 d . . . . .
C3 C 1.7517(4) 1.63699(18) 1.3307(6) 0.0414(13) Uani 1 1 d . . . . .
N2 N 1.4397(3) 1.54795(15) 1.2859(5) 0.0437(10) Uani 1 1 d . . . . .
H2 H 1.369115 1.551482 1.303218 0.052 Uiso 1 1 calc R U . . .
C14 C 1.6312(3) 1.4322(2) 1.7379(7) 0.0459(12) Uani 1 1 d . . . . .
C1 C 1.7081(3) 1.5558(2) 1.4783(7) 0.0457(12) Uani 1 1 d . . . . .
H1 H 1.727945 1.526821 1.543917 0.055 Uiso 1 1 calc R U . . .
C2 C 1.7771(3) 1.5928(2) 1.4262(6) 0.0468(15) Uani 1 1 d . . . . .
H2A H 1.842105 1.587949 1.455830 0.056 Uiso 1 1 calc R U . . .
C4 C 1.6534(4) 1.64063(19) 1.2900(6) 0.0460(13) Uani 1 1 d . . . . .
H4 H 1.631868 1.669802 1.226632 0.055 Uiso 1 1 calc R U . . .
C5 C 1.5873(3) 1.60172(18) 1.3420(6) 0.0403(13) Uani 1 1 d . . . . .
C6 C 1.4822(3) 1.60304(18) 1.2904(8) 0.0518(14) Uani 1 1 d . . . . .
H6A H 1.445313 1.625672 1.365417 0.062 Uiso 1 1 calc R U . . .
H6B H 1.477454 1.619542 1.183587 0.062 Uiso 1 1 calc R U . . .
C7 C 1.4547(4) 1.5161(2) 1.1387(7) 0.0665(18) Uani 1 1 d . . . . .
H7A H 1.455657 1.540897 1.046657 0.080 Uiso 1 1 calc R U . . .
H7B H 1.399849 1.491337 1.124602 0.080 Uiso 1 1 calc R U . . .
C8 C 1.8245(4) 1.67675(19) 1.2663(7) 0.0453(12) Uani 1 1 d . . . . .
C9 C 1.9205(4) 1.6612(2) 1.2384(7) 0.0542(14) Uani 1 1 d . . . . .
H9 H 1.940961 1.626349 1.269229 0.065 Uiso 1 1 calc R U . . .
C10 C 1.9859(4) 1.6963(2) 1.1662(8) 0.0709(18) Uani 1 1 d . . . . .
H10 H 2.050109 1.685203 1.148947 0.085 Uiso 1 1 calc R U . . .
C11 C 1.9565(5) 1.7477(3) 1.1197(9) 0.084(2) Uani 1 1 d . . . . .
H11 H 2.000070 1.771081 1.067452 0.100 Uiso 1 1 calc R U . . .
C12 C 1.8615(5) 1.7648(3) 1.1505(11) 0.094(3) Uani 1 1 d . . . . .
H12 H 1.841854 1.800040 1.121967 0.113 Uiso 1 1 calc R U . . .
C13 C 1.7969(4) 1.7296(2) 1.2232(9) 0.0730(19) Uani 1 1 d . . . . .
H13 H 1.733449 1.741281 1.243993 0.088 Uiso 1 1 calc R U . . .


_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 C14 1.790(6) . ?
Fe1 N3 2.058(5) 2_885 ?
Fe1 N3 2.058(5) . ?
Fe1 N1 2.169(4) 2_885 ?
Fe1 N1 2.169(4) . ?
Fe1 N2 2.191(4) . ?
Fe1 N2 2.191(4) 2_885 ?
N3 C14 1.141(6) . ?
N1 C1 1.337(5) . ?
N1 C5 1.343(5) . ?
C3 C2 1.377(6) . ?
C3 C4 1.389(6) . ?
C3 C8 1.488(7) . ?
N2 H2 0.9800 . ?
N2 C6 1.463(5) . ?
N2 C7 1.455(7) . ?
C1 H1 0.9300 . ?
C1 C2 1.374(6) . ?
C2 H2A 0.9300 . ?
C4 H4 0.9300 . ?
C4 C5 1.378(6) . ?
C5 C6 1.500(6) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C7 1.466(11) 2_885 ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.385(7) . ?
C8 C13 1.387(7) . ?
C9 H9 0.9300 . ?
C9 C10 1.374(7) . ?
C10 H10 0.9300 . ?
C10 C11 1.369(8) . ?
C11 H11 0.9300 . ?
C11 C12 1.388(9) . ?
C12 H12 0.9300 . ?
C12 C13 1.370(8) . ?
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
N3 Fe1 N3 96.0(3) 2_885 . ?
N3 Fe1 N1 94.35(15) . . ?
N3 Fe1 N1 99.89(15) 2_885 . ?
N3 Fe1 N1 99.89(15) . 2_885 ?
N3 Fe1 N1 94.35(15) 2_885 2_885 ?
N3 Fe1 N2 91.84(16) 2_885 . ?
N3 Fe1 N2 169.10(17) 2_885 2_885 ?
N3 Fe1 N2 91.84(16) . 2_885 ?
N3 Fe1 N2 169.10(17) . . ?
N1 Fe1 N1 158.7(2) 2_885 . ?
N1 Fe1 N2 76.80(14) . . ?
N1 Fe1 N2 76.80(14) 2_885 2_885 ?
N1 Fe1 N2 87.01(14) . 2_885 ?
N1 Fe1 N2 87.01(14) 2_885 . ?
N2 Fe1 N2 81.5(2) . 2_885 ?
C14 N3 Fe1 175.0(4) . . ?
C1 N1 Fe1 126.8(3) . . ?
C1 N1 C5 117.4(4) . . ?
C5 N1 Fe1 115.3(3) . . ?
C2 C3 C4 115.6(4) . . ?
C2 C3 C8 122.9(4) . . ?
C4 C3 C8 121.4(4) . . ?
Fe1 N2 H2 107.9 . . ?
C6 N2 Fe1 108.7(3) . . ?
C6 N2 H2 107.9 . . ?
C7 N2 Fe1 107.1(3) . . ?
C7 N2 H2 107.9 . . ?
C7 N2 C6 117.0(5) . . ?
N3 C14 Se1 177.4(5) . . ?
N1 C1 H1 118.7 . . ?
N1 C1 C2 122.7(4) . . ?
C2 C1 H1 118.7 . . ?
C3 C2 H2A 119.4 . . ?
C1 C2 C3 121.2(4) . . ?
C1 C2 H2A 119.4 . . ?
C3 C4 H4 119.4 . . ?
C5 C4 C3 121.1(4) . . ?
C5 C4 H4 119.4 . . ?
N1 C5 C4 122.0(4) . . ?
N1 C5 C6 116.2(4) . . ?
C4 C5 C6 121.8(4) . . ?
N2 C6 C5 111.6(4) . . ?
N2 C6 H6A 109.3 . . ?
N2 C6 H6B 109.3 . . ?
C5 C6 H6A 109.3 . . ?
C5 C6 H6B 109.3 . . ?
H6A C6 H6B 108.0 . . ?
N2 C7 C7 113.9(4) . 2_885 ?
N2 C7 H7A 108.8 . . ?
N2 C7 H7B 108.8 . . ?
C7 C7 H7A 108.8 2_885 . ?
C7 C7 H7B 108.8 2_885 . ?
H7A C7 H7B 107.7 . . ?
C9 C8 C3 121.1(4) . . ?
C9 C8 C13 118.0(5) . . ?
C13 C8 C3 120.8(5) . . ?
C8 C9 H9 119.3 . . ?
C10 C9 C8 121.3(5) . . ?
C10 C9 H9 119.3 . . ?
C9 C10 H10 120.1 . . ?
C11 C10 C9 119.9(6) . . ?
C11 C10 H10 120.1 . . ?
C10 C11 H11 120.1 . . ?
C10 C11 C12 119.9(6) . . ?
C12 C11 H11 120.1 . . ?
C11 C12 H12 120.1 . . ?
C13 C12 C11 119.8(6) . . ?
C13 C12 H12 120.1 . . ?
C8 C13 H13 119.4 . . ?
C12 C13 C8 121.1(6) . . ?
C12 C13 H13 119.4 . . ?

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 N1 C1 C2 172.2(4) . . . . ?
Fe1 N1 C5 C4 -174.9(4) . . . . ?
Fe1 N1 C5 C6 3.7(5) . . . . ?
Fe1 N2 C6 C5 36.8(5) . . . . ?
Fe1 N2 C7 C7 -34.3(7) . . . 2_885 ?
N1 C1 C2 C3 0.9(8) . . . . ?
N1 C5 C6 N2 -27.8(6) . . . . ?
C3 C4 C5 N1 2.5(7) . . . . ?
C3 C4 C5 C6 -176.0(5) . . . . ?
C3 C8 C9 C10 174.4(5) . . . . ?
C3 C8 C13 C12 -174.1(6) . . . . ?
C1 N1 C5 C4 -2.6(6) . . . . ?
C1 N1 C5 C6 176.0(5) . . . . ?
C2 C3 C4 C5 -0.6(7) . . . . ?
C2 C3 C8 C9 27.5(7) . . . . ?
C2 C3 C8 C13 -156.5(6) . . . . ?
C4 C3 C2 C1 -1.0(7) . . . . ?
C4 C3 C8 C9 -148.9(5) . . . . ?
C4 C3 C8 C13 27.2(8) . . . . ?
C4 C5 C6 N2 150.7(5) . . . . ?
C5 N1 C1 C2 0.9(7) . . . . ?
C6 N2 C7 C7 87.9(7) . . . 2_885 ?
C7 N2 C6 C5 -84.6(6) . . . . ?
C8 C3 C2 C1 -177.6(5) . . . . ?
C8 C3 C4 C5 176.0(4) . . . . ?
C8 C9 C10 C11 -0.3(9) . . . . ?
C9 C8 C13 C12 2.0(9) . . . . ?
C9 C10 C11 C12 2.2(10) . . . . ?
C10 C11 C12 C13 -1.9(11) . . . . ?
C11 C12 C13 C8 -0.2(11) . . . . ?
C13 C8 C9 C10 -1.8(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.966(17)
2 0.034(17)

####################################################################### 
# 
# 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_njust_bx200201yx26_123k_0m
_database_code_depnum_ccdc_archive 'CCDC 2333209'
loop_
_audit_author_name
_audit_author_address
'xin bao'
;School of Chemical Engineering, Nanjing University of Science and Technology
China
;
_audit_update_record             
;
2024-02-16 deposited with the CCDC.	2024-04-23 downloaded from the CCDC.
;
_audit_creation_date             2020-09-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H26 Fe N6 Se2'
_chemical_formula_sum            'C28 H26 Fe N6 Se2'
_chemical_formula_weight         660.32
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.2699(4)
_cell_length_b                   13.4476(7)
_cell_length_c                   13.6246(7)
_cell_angle_alpha                94.7632(15)
_cell_angle_beta                 93.6896(15)
_cell_angle_gamma                93.9047(16)
_cell_volume                     1321.01(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9941
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.540
_cell_measurement_theta_min      2.233
_shelx_estimated_absorpt_T_max   0.689
_shelx_estimated_absorpt_T_min   0.553
_exptl_absorpt_coefficient_mu    3.356
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6662
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0494 before and 0.0387 after correction. The Ratio of minimum to maximum transmission is 0.8935. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.660
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             660
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_av_unetI/netI     0.0268
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            20202
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.539
_diffrn_reflns_theta_min         2.045
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5465
_reflns_number_total             6059
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.354
_refine_diff_density_min         -0.447
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         6059
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0267
_refine_ls_R_factor_gt           0.0223
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0195P)²+1.0587P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0527
_refine_ls_wR_factor_ref         0.0545
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2.a Ternary CH refined with riding coordinates:
 N2(H2), N3(H3)
2.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B), C9(H9A,H9B), C8(H8A,H8B)
2.c Aromatic/amide H refined with riding coordinates:
 C11(H11), C13(H13), C19(H19), C20(H20), C26(H26), C2(H2A), C22(H22), C25(H25),
  C14(H14), C18(H18), C4(H4), C16(H16), C24(H24), C17(H17), C23(H23), C1(H1)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
Se2 Se 1.07529(2) 0.98534(2) 0.14967(2) 0.01887(5) Uani 1 1 d . . . . .
Se1 Se 0.82873(3) 0.47877(2) 0.18402(2) 0.01949(5) Uani 1 1 d . . . . .
Fe1 Fe 0.52815(3) 0.75845(2) 0.05389(2) 0.01138(6) Uani 1 1 d . . . . .
N2 N 0.30105(19) 0.66186(10) 0.04795(11) 0.0135(3) Uani 1 1 d . . . . .
H2 H 0.311506 0.605505 -0.001309 0.016 Uiso 1 1 calc R . . . .
N6 N 0.7361(2) 0.85976(11) 0.07722(11) 0.0152(3) Uani 1 1 d . . . . .
N5 N 0.6785(2) 0.65609(11) 0.10274(11) 0.0157(3) Uani 1 1 d . . . . .
N3 N 0.35690(19) 0.84807(10) -0.01391(11) 0.0137(3) Uani 1 1 d . . . . .
H3 H 0.327130 0.903207 0.032641 0.016 Uiso 1 1 calc R . . . .
C5 C 0.3345(2) 0.71509(12) 0.22090(13) 0.0145(3) Uani 1 1 d . . . . .
C11 C 0.5815(2) 0.79415(13) -0.24398(13) 0.0154(3) Uani 1 1 d . . . . .
H11 H 0.548548 0.844468 -0.283097 0.019 Uiso 1 1 calc R . . . .
N1 N 0.44690(19) 0.78818(10) 0.18844(10) 0.0130(3) Uani 1 1 d . . . . .
C6 C 0.2894(2) 0.62583(12) 0.14743(13) 0.0155(3) Uani 1 1 d . . . . .
H6A H 0.376770 0.575565 0.157294 0.019 Uiso 1 1 calc R . . . .
H6B H 0.166016 0.596465 0.154853 0.019 Uiso 1 1 calc R . . . .
C13 C 0.7139(2) 0.64008(13) -0.22160(13) 0.0168(3) Uani 1 1 d . . . . .
H13 H 0.772747 0.584524 -0.245071 0.020 Uiso 1 1 calc R . . . .
N4 N 0.59253(19) 0.73090(10) -0.08436(10) 0.0132(3) Uani 1 1 d . . . . .
C19 C 0.1727(3) 0.74208(16) 0.62690(14) 0.0236(4) Uani 1 1 d . . . . .
H19 H 0.160344 0.685575 0.661609 0.028 Uiso 1 1 calc R . . . .
C28 C 0.8686(2) 0.90906(12) 0.10358(12) 0.0146(3) Uani 1 1 d . . . . .
C20 C 0.2319(2) 0.73399(14) 0.53225(13) 0.0200(4) Uani 1 1 d . . . . .
H20 H 0.259087 0.671912 0.503777 0.024 Uiso 1 1 calc R . . . .
C10 C 0.5481(2) 0.80150(12) -0.14516(13) 0.0139(3) Uani 1 1 d . . . . .
C26 C 0.7314(2) 0.78211(15) -0.44480(14) 0.0202(4) Uani 1 1 d . . . . .
H26 H 0.731900 0.846075 -0.413024 0.024 Uiso 1 1 calc R . . . .
C27 C 0.7408(2) 0.58767(13) 0.13454(12) 0.0144(3) Uani 1 1 d . . . . .
C7 C 0.1350(2) 0.71575(13) 0.02230(13) 0.0157(3) Uani 1 1 d . . . . .
H7A H 0.096152 0.752414 0.080810 0.019 Uiso 1 1 calc R . . . .
H7B H 0.033986 0.668454 -0.004569 0.019 Uiso 1 1 calc R . . . .
C2 C 0.4272(2) 0.88426(13) 0.34266(13) 0.0165(3) Uani 1 1 d . . . . .
H2A H 0.459905 0.943347 0.382196 0.020 Uiso 1 1 calc R . . . .
C22 C 0.6926(3) 0.60371(15) -0.44224(15) 0.0260(4) Uani 1 1 d . . . . .
H22 H 0.668318 0.547333 -0.408672 0.031 Uiso 1 1 calc R . . . .
C25 C 0.7654(3) 0.77052(17) -0.54374(14) 0.0256(4) Uani 1 1 d . . . . .
H25 H 0.790758 0.826573 -0.577615 0.031 Uiso 1 1 calc R . . . .
C9 C 0.4562(2) 0.88731(12) -0.09552(13) 0.0162(3) Uani 1 1 d . . . . .
H9A H 0.548065 0.940450 -0.070055 0.019 Uiso 1 1 calc R . . . .
H9B H 0.370313 0.913954 -0.142249 0.019 Uiso 1 1 calc R . . . .
C14 C 0.6756(2) 0.65172(12) -0.12372(13) 0.0152(3) Uani 1 1 d . . . . .
H14 H 0.708486 0.602746 -0.082931 0.018 Uiso 1 1 calc R . . . .
C18 C 0.1318(3) 0.83422(16) 0.67013(14) 0.0237(4) Uani 1 1 d . . . . .
H18 H 0.090754 0.839373 0.733496 0.028 Uiso 1 1 calc R . . . .
C8 C 0.1852(2) 0.78689(13) -0.05303(13) 0.0158(3) Uani 1 1 d . . . . .
H8A H 0.205764 0.749843 -0.115042 0.019 Uiso 1 1 calc R . . . .
H8B H 0.085675 0.829938 -0.064604 0.019 Uiso 1 1 calc R . . . .
C12 C 0.6649(2) 0.71113(13) -0.28571(13) 0.0157(3) Uani 1 1 d . . . . .
C4 C 0.2668(2) 0.72346(13) 0.31339(13) 0.0166(3) Uani 1 1 d . . . . .
H4 H 0.189028 0.671973 0.332784 0.020 Uiso 1 1 calc R . . . .
C16 C 0.2115(3) 0.91098(14) 0.52391(14) 0.0209(4) Uani 1 1 d . . . . .
H16 H 0.225178 0.967883 0.489866 0.025 Uiso 1 1 calc R . . . .
C15 C 0.2513(2) 0.81807(14) 0.47894(13) 0.0174(4) Uani 1 1 d . . . . .
C3 C 0.3143(2) 0.80873(13) 0.37787(13) 0.0158(3) Uani 1 1 d . . . . .
C24 C 0.7618(3) 0.67546(18) -0.59264(15) 0.0313(5) Uani 1 1 d . . . . .
H24 H 0.784120 0.667715 -0.659196 0.038 Uiso 1 1 calc R . . . .
C17 C 0.1520(3) 0.91875(15) 0.61877(14) 0.0231(4) Uani 1 1 d . . . . .
H17 H 0.125637 0.980670 0.647975 0.028 Uiso 1 1 calc R . . . .
C23 C 0.7250(3) 0.59272(17) -0.54187(16) 0.0332(5) Uani 1 1 d . . . . .
H23 H 0.721734 0.529015 -0.574523 0.040 Uiso 1 1 calc R . . . .
C21 C 0.6962(2) 0.69897(14) -0.39216(13) 0.0183(4) Uani 1 1 d . . . . .
C1 C 0.4899(2) 0.87140(12) 0.24963(13) 0.0148(3) Uani 1 1 d . . . . .
H1 H 0.565543 0.922582 0.228085 0.018 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
Se2 C28 1.8070(18) . ?
Se1 C27 1.8009(17) . ?
Fe1 N2 2.0231(14) . ?
Fe1 N6 1.9567(15) . ?
Fe1 N5 1.9485(15) . ?
Fe1 N3 2.0241(14) . ?
Fe1 N1 1.9797(14) . ?
Fe1 N4 1.9813(14) . ?
N2 C6 1.482(2) . ?
N2 C7 1.487(2) . ?
N6 C28 1.151(2) . ?
N5 C27 1.156(2) . ?
N3 C9 1.478(2) . ?
N3 C8 1.490(2) . ?
C5 N1 1.356(2) . ?
C5 C6 1.502(2) . ?
C5 C4 1.381(2) . ?
C11 C10 1.380(2) . ?
C11 C12 1.403(2) . ?
N1 C1 1.345(2) . ?
C13 C14 1.378(3) . ?
C13 C12 1.396(2) . ?
N4 C10 1.353(2) . ?
N4 C14 1.349(2) . ?
C19 C20 1.384(3) . ?
C19 C18 1.386(3) . ?
C20 C15 1.398(3) . ?
C10 C9 1.506(2) . ?
C26 C25 1.384(3) . ?
C26 C21 1.395(3) . ?
C7 C8 1.505(2) . ?
C2 C3 1.397(2) . ?
C2 C1 1.376(2) . ?
C22 C23 1.390(3) . ?
C22 C21 1.398(3) . ?
C25 C24 1.389(3) . ?
C18 C17 1.388(3) . ?
C12 C21 1.480(2) . ?
C4 C3 1.395(2) . ?
C16 C15 1.402(3) . ?
C16 C17 1.387(3) . ?
C15 C3 1.477(2) . ?
C24 C23 1.378(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Fe1 N3 84.48(6) . . ?
N6 Fe1 N2 171.95(6) . . ?
N6 Fe1 N3 95.14(6) . . ?
N6 Fe1 N1 92.02(6) . . ?
N6 Fe1 N4 90.07(6) . . ?
N5 Fe1 N2 89.86(6) . . ?
N5 Fe1 N6 91.45(6) . . ?
N5 Fe1 N3 170.98(6) . . ?
N5 Fe1 N1 89.67(6) . . ?
N5 Fe1 N4 93.60(6) . . ?
N1 Fe1 N2 80.05(6) . . ?
N1 Fe1 N3 96.23(6) . . ?
N1 Fe1 N4 176.08(6) . . ?
N4 Fe1 N2 97.78(6) . . ?
N4 Fe1 N3 80.26(6) . . ?
C6 N2 Fe1 107.14(10) . . ?
C6 N2 C7 109.90(13) . . ?
C7 N2 Fe1 108.98(10) . . ?
C28 N6 Fe1 167.98(14) . . ?
C27 N5 Fe1 168.97(14) . . ?
C9 N3 Fe1 106.61(10) . . ?
C9 N3 C8 110.59(13) . . ?
C8 N3 Fe1 108.58(10) . . ?
N1 C5 C6 114.22(15) . . ?
N1 C5 C4 122.33(16) . . ?
C4 C5 C6 123.45(15) . . ?
C10 C11 C12 120.33(16) . . ?
C5 N1 Fe1 114.92(11) . . ?
C1 N1 Fe1 127.59(12) . . ?
C1 N1 C5 117.49(15) . . ?
N2 C6 C5 106.91(13) . . ?
C14 C13 C12 120.41(16) . . ?
C10 N4 Fe1 114.88(11) . . ?
C14 N4 Fe1 127.92(12) . . ?
C14 N4 C10 117.20(15) . . ?
C20 C19 C18 120.17(18) . . ?
N6 C28 Se2 177.84(16) . . ?
C19 C20 C15 120.74(18) . . ?
C11 C10 C9 123.40(15) . . ?
N4 C10 C11 122.72(15) . . ?
N4 C10 C9 113.87(15) . . ?
C25 C26 C21 120.80(18) . . ?
N5 C27 Se1 177.73(15) . . ?
N2 C7 C8 107.96(14) . . ?
C1 C2 C3 120.16(16) . . ?
C23 C22 C21 120.4(2) . . ?
C26 C25 C24 120.2(2) . . ?
N3 C9 C10 107.25(13) . . ?
N4 C14 C13 123.02(16) . . ?
C19 C18 C17 119.94(18) . . ?
N3 C8 C7 107.96(14) . . ?
C11 C12 C21 121.73(16) . . ?
C13 C12 C11 116.29(16) . . ?
C13 C12 C21 121.97(16) . . ?
C5 C4 C3 120.35(16) . . ?
C17 C16 C15 120.54(18) . . ?
C20 C15 C16 118.54(17) . . ?
C20 C15 C3 120.38(16) . . ?
C16 C15 C3 121.08(16) . . ?
C2 C3 C15 121.61(16) . . ?
C4 C3 C2 116.66(16) . . ?
C4 C3 C15 121.72(16) . . ?
C23 C24 C25 119.56(19) . . ?
C16 C17 C18 120.07(18) . . ?
C24 C23 C22 120.5(2) . . ?
C26 C21 C22 118.40(17) . . ?
C26 C21 C12 120.90(16) . . ?
C22 C21 C12 120.70(17) . . ?
N1 C1 C2 122.99(16) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
