# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_FeSRT
_database_code_depnum_ccdc_archive 'CCDC 1897988'
loop_
_audit_author_name
_audit_author_address
'Daopeng Zhang'
;Shandong University of Technology
China
;
_audit_update_record             
;
2019-02-19 deposited with the CCDC.	2019-10-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H28 Fe N10 O4 S2, 4(C3 H7 N O)'
_chemical_formula_sum            'C50 H56 Fe N14 O8 S2'
_chemical_formula_weight         1101.06

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'
O O 0.0106 0.0060 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   25.3667(12)
_cell_length_b                   14.6482(5)
_cell_length_c                   17.1303(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 118.455(6)
_cell_angle_gamma                90.00
_cell_volume                     5596.2(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2082
_cell_measurement_theta_min      2.652
_cell_measurement_theta_max      26.102

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2304
_exptl_absorpt_coefficient_mu    0.407
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9193
_exptl_absorpt_correction_T_max  0.9340
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX II CCD area-detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9718
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_av_sigmaI/netI    0.0549
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.07
_diffrn_reflns_theta_max         25.01
_reflns_number_total             4860
_reflns_number_gt                3116
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_reduction        SAINT-Plus
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  SHELXTL

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1180P)²+15.5176P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4860
_refine_ls_number_parameters     343
_refine_ls_number_restraints     64
_refine_ls_R_factor_all          0.1101
_refine_ls_R_factor_gt           0.0783
_refine_ls_wR_factor_ref         0.2306
_refine_ls_wR_factor_gt          0.2051
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.254
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.5000 1.39798(7) 0.2500 0.0382(4) Uani 1 2 d S . .
S1 S 0.46852(11) 1.3395(2) -0.04834(17) 0.1071(11) Uani 1 1 d . . .
O1 O 0.3738(3) 0.9502(4) 0.3085(4) 0.096(2) Uani 1 1 d . . .
O2 O 0.2364(2) 0.6637(3) 0.1794(4) 0.0704(15) Uani 1 1 d . . .
O3 O 0.2280(2) 1.1168(3) 0.0326(3) 0.0633(14) Uani 1 1 d . . .
O4 O 0.6488(3) 0.8473(4) 0.4415(4) 0.0900(18) Uani 1 1 d DU . .
N1 N 0.4839(2) 1.3924(4) 0.1167(4) 0.0509(14) Uani 1 1 d . . .
N2 N 0.4310(2) 1.2895(3) 0.2197(3) 0.0439(13) Uani 1 1 d . . .
N3 N 0.3073(2) 1.0760(3) 0.1635(3) 0.0460(13) Uani 1 1 d . . .
H3A H 0.3199 1.0339 0.2034 0.055 Uiso 1 1 calc R . .
N4 N 0.3041(2) 0.7167(3) 0.1393(4) 0.0476(13) Uani 1 1 d . . .
H4 H 0.3118 0.7624 0.1148 0.057 Uiso 1 1 calc R . .
N5 N 0.4308(2) 0.5049(3) 0.2124(3) 0.0434(13) Uani 1 1 d . . .
N6 N 0.3209(3) 0.8594(4) 0.3542(4) 0.0715(18) Uani 1 1 d . . .
N7 N 0.5763(5) 0.9445(8) 0.4289(6) 0.139(3) Uani 1 1 d DU . .
C1 C 0.4773(3) 1.3698(4) 0.0483(5) 0.0494(16) Uani 1 1 d . . .
C2 C 0.3790(3) 1.2888(4) 0.1435(4) 0.0456(15) Uani 1 1 d . . .
H2 H 0.3713 1.3364 0.1036 0.055 Uiso 1 1 calc R . .
C3 C 0.3363(3) 1.2215(4) 0.1212(4) 0.0456(15) Uani 1 1 d . . .
H3 H 0.3010 1.2242 0.0675 0.055 Uiso 1 1 calc R . .
C4 C 0.3463(3) 1.1500(4) 0.1791(4) 0.0406(14) Uani 1 1 d . . .
C5 C 0.4002(3) 1.1506(4) 0.2592(4) 0.0522(17) Uani 1 1 d . . .
H5 H 0.4088 1.1042 0.3006 0.063 Uiso 1 1 calc R . .
C6 C 0.4398(3) 1.2201(4) 0.2756(4) 0.0530(18) Uani 1 1 d . . .
H6 H 0.4753 1.2194 0.3291 0.064 Uiso 1 1 calc R . .
C7 C 0.2520(3) 1.0629(4) 0.0933(4) 0.0409(14) Uani 1 1 d . . .
C8 C 0.2216(3) 0.9770(4) 0.0977(4) 0.0422(15) Uani 1 1 d . . .
C9 C 0.2521(3) 0.8940(4) 0.1211(4) 0.0414(14) Uani 1 1 d . . .
H9 H 0.2922 0.8917 0.1346 0.050 Uiso 1 1 calc R . .
C10 C 0.2233(3) 0.8152(4) 0.1244(4) 0.0412(14) Uani 1 1 d . . .
C11 C 0.1643(3) 0.8202(4) 0.1071(4) 0.0501(16) Uani 1 1 d . . .
H11 H 0.1453 0.7682 0.1127 0.060 Uiso 1 1 calc R . .
C12 C 0.1336(3) 0.9016(5) 0.0818(5) 0.0537(17) Uani 1 1 d . . .
H12 H 0.0934 0.9036 0.0679 0.064 Uiso 1 1 calc R . .
C13 C 0.1616(3) 0.9800(4) 0.0769(4) 0.0479(16) Uani 1 1 d . . .
H13 H 0.1405 1.0347 0.0597 0.057 Uiso 1 1 calc R . .
C14 C 0.2544(3) 0.7244(4) 0.1499(5) 0.0498(16) Uani 1 1 d . . .
C15 C 0.3447(3) 0.6424(4) 0.1640(4) 0.0424(15) Uani 1 1 d . . .
C16 C 0.3486(3) 0.5735(4) 0.2224(5) 0.0522(17) Uani 1 1 d . . .
H16 H 0.3227 0.5720 0.2467 0.063 Uiso 1 1 calc R . .
C17 C 0.3915(3) 0.5083(4) 0.2430(5) 0.0506(17) Uani 1 1 d . . .
H17 H 0.3935 0.4623 0.2817 0.061 Uiso 1 1 calc R . .
C18 C 0.4266(3) 0.5716(4) 0.1573(5) 0.0532(17) Uani 1 1 d . . .
H18 H 0.4534 0.5715 0.1345 0.064 Uiso 1 1 calc R . .
C19 C 0.3852(3) 0.6406(4) 0.1320(5) 0.0540(18) Uani 1 1 d . . .
H19 H 0.3845 0.6859 0.0935 0.065 Uiso 1 1 calc R . .
C20 C 0.2786(5) 0.9288(8) 0.3450(8) 0.117(4) Uani 1 1 d . . .
H20A H 0.2928 0.9869 0.3368 0.175 Uiso 1 1 calc R . .
H20B H 0.2741 0.9305 0.3975 0.175 Uiso 1 1 calc R . .
H20C H 0.2406 0.9155 0.2944 0.175 Uiso 1 1 calc R . .
C21 C 0.3647(4) 0.8762(5) 0.3345(6) 0.073(2) Uani 1 1 d . . .
H21 H 0.3905 0.8284 0.3407 0.087 Uiso 1 1 calc R . .
C22 C 0.3139(5) 0.7693(7) 0.3809(7) 0.100(3) Uani 1 1 d . . .
H22A H 0.3462 0.7313 0.3860 0.150 Uiso 1 1 calc R . .
H22B H 0.2765 0.7440 0.3373 0.150 Uiso 1 1 calc R . .
H22C H 0.3144 0.7723 0.4373 0.150 Uiso 1 1 calc R . .
C23 C 0.5362(10) 0.8850(14) 0.424(2) 0.361(8) Uani 1 1 d DU . .
H23A H 0.5313 0.8388 0.3811 0.541 Uiso 1 1 calc R . .
H23B H 0.4986 0.9154 0.4059 0.541 Uiso 1 1 calc RD . .
H23C H 0.5493 0.8572 0.4809 0.541 Uiso 1 1 calc R . .
C24 C 0.5523(7) 1.0313(12) 0.4244(11) 0.195(6) Uani 1 1 d DU . .
H24A H 0.5438 1.0392 0.4729 0.292 Uiso 1 1 calc RD . .
H24B H 0.5160 1.0377 0.3692 0.292 Uiso 1 1 calc R . .
H24C H 0.5807 1.0766 0.4279 0.292 Uiso 1 1 calc R . .
C25 C 0.6234(7) 0.9070(12) 0.4363(5) 0.164(5) Uani 1 1 d DU . .
H25 H 0.6477 0.9553 0.4379 0.197 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
Fe1 N1 2.121(6) . ?
Fe1 N1 2.121(6) 2_655 ?
Fe1 N5 2.207(5) 2_665 ?
Fe1 N5 2.207(5) 1_565 ?
Fe1 N2 2.234(5) . ?
Fe1 N2 2.234(5) 2_655 ?
S1 C1 1.623(8) . ?
O1 C21 1.235(9) . ?
O2 C14 1.216(7) . ?
O3 C7 1.214(7) . ?
O4 C25 1.066(15) . ?
N1 C1 1.151(8) . ?
N2 C6 1.340(7) . ?
N2 C2 1.343(7) . ?
N3 C7 1.357(7) . ?
N3 C4 1.406(7) . ?
N3 H3A 0.8600 . ?
N4 C14 1.360(8) . ?
N4 C15 1.417(7) . ?
N4 H4 0.8600 . ?
N5 C18 1.327(8) . ?
N5 C17 1.330(8) . ?
N5 Fe1 2.207(5) 1_545 ?
N6 C21 1.329(10) . ?
N6 C20 1.430(11) . ?
N6 C22 1.436(10) . ?
N7 C25 1.265(16) . ?
N7 C23 1.311(17) . ?
N7 C24 1.395(17) . ?
C2 C3 1.376(8) . ?
C2 H2 0.9300 . ?
C3 C4 1.380(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.401(8) . ?
C5 C6 1.364(8) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.497(8) . ?
C8 C13 1.387(9) . ?
C8 C9 1.394(8) . ?
C9 C10 1.381(8) . ?
C9 H9 0.9300 . ?
C10 C11 1.381(9) . ?
C10 C14 1.502(8) . ?
C11 C12 1.377(9) . ?
C11 H11 0.9300 . ?
C12 C13 1.373(9) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C15 C19 1.376(9) . ?
C15 C16 1.391(9) . ?
C16 C17 1.363(9) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C19 1.371(9) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21 0.9300 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25 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 175.6(3) . 2_655 ?
N1 Fe1 N5 93.4(2) . 2_665 ?
N1 Fe1 N5 89.7(2) 2_655 2_665 ?
N1 Fe1 N5 89.7(2) . 1_565 ?
N1 Fe1 N5 93.4(2) 2_655 1_565 ?
N5 Fe1 N5 89.6(2) 2_665 1_565 ?
N1 Fe1 N2 89.7(2) . . ?
N1 Fe1 N2 87.16(19) 2_655 . ?
N5 Fe1 N2 176.86(19) 2_665 . ?
N5 Fe1 N2 90.63(17) 1_565 . ?
N1 Fe1 N2 87.16(19) . 2_655 ?
N1 Fe1 N2 89.7(2) 2_655 2_655 ?
N5 Fe1 N2 90.63(17) 2_665 2_655 ?
N5 Fe1 N2 176.86(19) 1_565 2_655 ?
N2 Fe1 N2 89.3(2) . 2_655 ?
C1 N1 Fe1 165.4(5) . . ?
C6 N2 C2 116.1(5) . . ?
C6 N2 Fe1 121.9(4) . . ?
C2 N2 Fe1 122.0(4) . . ?
C7 N3 C4 127.8(5) . . ?
C7 N3 H3A 116.1 . . ?
C4 N3 H3A 116.1 . . ?
C14 N4 C15 127.7(5) . . ?
C14 N4 H4 116.2 . . ?
C15 N4 H4 116.2 . . ?
C18 N5 C17 115.6(5) . . ?
C18 N5 Fe1 120.8(4) . 1_545 ?
C17 N5 Fe1 123.5(4) . 1_545 ?
C21 N6 C20 120.9(8) . . ?
C21 N6 C22 119.7(7) . . ?
C20 N6 C22 119.3(9) . . ?
C25 N7 C23 112.6(16) . . ?
C25 N7 C24 140.1(15) . . ?
C23 N7 C24 107.3(15) . . ?
N1 C1 S1 179.0(7) . . ?
N2 C2 C3 123.6(5) . . ?
N2 C2 H2 118.2 . . ?
C3 C2 H2 118.2 . . ?
C2 C3 C4 119.6(5) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C3 C4 C5 117.3(5) . . ?
C3 C4 N3 125.3(5) . . ?
C5 C4 N3 117.4(5) . . ?
C6 C5 C4 119.0(6) . . ?
C6 C5 H5 120.5 . . ?
C4 C5 H5 120.5 . . ?
N2 C6 C5 124.3(6) . . ?
N2 C6 H6 117.8 . . ?
C5 C6 H6 117.8 . . ?
O3 C7 N3 123.6(5) . . ?
O3 C7 C8 122.0(5) . . ?
N3 C7 C8 114.4(5) . . ?
C13 C8 C9 119.4(6) . . ?
C13 C8 C7 119.3(5) . . ?
C9 C8 C7 121.2(5) . . ?
C10 C9 C8 120.6(6) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C9 C10 C11 119.1(5) . . ?
C9 C10 C14 122.5(5) . . ?
C11 C10 C14 118.3(5) . . ?
C12 C11 C10 120.3(6) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C13 C12 C11 120.8(6) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C12 C13 C8 119.6(6) . . ?
C12 C13 H13 120.2 . . ?
C8 C13 H13 120.2 . . ?
O2 C14 N4 123.5(6) . . ?
O2 C14 C10 121.3(6) . . ?
N4 C14 C10 115.2(5) . . ?
C19 C15 C16 117.5(6) . . ?
C19 C15 N4 118.1(5) . . ?
C16 C15 N4 124.3(6) . . ?
C17 C16 C15 118.0(6) . . ?
C17 C16 H16 121.0 . . ?
C15 C16 H16 121.0 . . ?
N5 C17 C16 125.5(6) . . ?
N5 C17 H17 117.3 . . ?
C16 C17 H17 117.3 . . ?
N5 C18 C19 123.8(6) . . ?
N5 C18 H18 118.1 . . ?
C19 C18 H18 118.1 . . ?
C18 C19 C15 119.6(6) . . ?
C18 C19 H19 120.2 . . ?
C15 C19 H19 120.2 . . ?
N6 C20 H20A 109.5 . . ?
N6 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N6 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O1 C21 N6 125.3(8) . . ?
O1 C21 H21 117.3 . . ?
N6 C21 H21 117.3 . . ?
N6 C22 H22A 109.5 . . ?
N6 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N6 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N7 C23 H23A 109.5 . . ?
N7 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N7 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N7 C24 H24A 109.5 . . ?
N7 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N7 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O4 C25 N7 150.5(18) . . ?
O4 C25 H25 104.8 . . ?
N7 C25 H25 104.8 . . ?

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         0.848
_refine_diff_density_min         -0.659
_refine_diff_density_rms         0.074
####################################################################### 
# 
# 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_fesert
_database_code_depnum_ccdc_archive 'CCDC 1897989'
loop_
_audit_author_name
_audit_author_address
'Daopeng Zhang'
;Shandong University of Technology
China
;
_audit_update_record             
;
2019-02-19 deposited with the CCDC.	2019-10-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H28 Fe N10 O4 Se2, 4(C3 H7 N O)'
_chemical_formula_sum            'C50 H56 Fe N14 O8 Se2'
_chemical_formula_weight         1194.86

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'
O O 0.0106 0.0060 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   25.240(2)
_cell_length_b                   14.5659(8)
_cell_length_c                   17.2422(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 117.624(10)
_cell_angle_gamma                90.00
_cell_volume                     5616.3(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1824
_cell_measurement_theta_min      2.782
_cell_measurement_theta_max      26.298

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2448
_exptl_absorpt_coefficient_mu    1.628
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6960
_exptl_absorpt_correction_T_max  0.7473
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX II CCD area-detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9250
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_av_sigmaI/netI    0.0704
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.07
_diffrn_reflns_theta_max         25.01
_reflns_number_total             4935
_reflns_number_gt                3497
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_reduction        SAINT-Plus
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  SHELXTL

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0867P)²+11.6046P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4935
_refine_ls_number_parameters     343
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0910
_refine_ls_R_factor_gt           0.0629
_refine_ls_wR_factor_ref         0.1845
_refine_ls_wR_factor_gt          0.1640
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.0000 1.40675(6) 0.2500 0.0252(3) Uani 1 2 d S . .
Se1 Se 0.02993(3) 1.32623(6) 0.54940(4) 0.0627(3) Uani 1 1 d . . .
O1 O 0.27095(15) 1.1263(2) 0.4658(2) 0.0424(9) Uani 1 1 d . . .
O2 O 0.26211(16) 0.6732(2) 0.3144(3) 0.0456(10) Uani 1 1 d . . .
O3 O 0.12832(18) 0.9530(3) 0.1996(3) 0.0653(13) Uani 1 1 d . . .
O4 O 0.1542(2) 0.1484(3) 0.9510(4) 0.0714(15) Uani 1 1 d . . .
N1 N 0.01499(18) 1.3998(3) 0.3822(3) 0.0325(10) Uani 1 1 d . . .
N2 N 0.06819(17) 1.2982(3) 0.2799(3) 0.0307(9) Uani 1 1 d . . .
N3 N 0.19181(16) 1.0841(3) 0.3360(3) 0.0296(9) Uani 1 1 d . . .
H3 H 0.1793 1.0412 0.2973 0.036 Uiso 1 1 calc R . .
N4 N 0.19735(17) 0.7231(3) 0.3630(3) 0.0313(10) Uani 1 1 d . . .
H4 H 0.1918 0.7666 0.3922 0.038 Uiso 1 1 calc R . .
N5 N 0.06923(17) 0.5132(3) 0.2884(3) 0.0288(9) Uani 1 1 d . . .
N6 N 0.1826(2) 0.8708(4) 0.1490(3) 0.0520(13) Uani 1 1 d . . .
N7 N 0.0870(3) 0.0457(5) 0.9506(5) 0.0806(19) Uani 1 1 d . . .
C1 C 0.0208(2) 1.3713(3) 0.4475(4) 0.0316(11) Uani 1 1 d . . .
C2 C 0.1200(2) 1.2983(3) 0.3538(3) 0.0290(11) Uani 1 1 d . . .
H2 H 0.1273 1.3469 0.3925 0.035 Uiso 1 1 calc R . .
C3 C 0.1631(2) 1.2314(3) 0.3766(3) 0.0292(11) Uani 1 1 d . . .
H3A H 0.1985 1.2356 0.4287 0.035 Uiso 1 1 calc R . .
C4 C 0.1531(2) 1.1579(3) 0.3209(3) 0.0272(11) Uani 1 1 d . . .
C5 C 0.0998(2) 1.1574(3) 0.2434(3) 0.0343(12) Uani 1 1 d . . .
H5 H 0.0915 1.1099 0.2033 0.041 Uiso 1 1 calc R . .
C6 C 0.0594(2) 1.2273(3) 0.2263(3) 0.0346(12) Uani 1 1 d . . .
H6 H 0.0238 1.2251 0.1743 0.042 Uiso 1 1 calc R . .
C7 C 0.2478(2) 1.0718(3) 0.4060(3) 0.0299(11) Uani 1 1 d . . .
C8 C 0.2782(2) 0.9851(3) 0.4015(3) 0.0276(11) Uani 1 1 d . . .
C9 C 0.2481(2) 0.9023(3) 0.3780(3) 0.0298(11) Uani 1 1 d . . .
H9 H 0.2079 0.9001 0.3645 0.036 Uiso 1 1 calc R . .
C10 C 0.2766(2) 0.8229(3) 0.3742(3) 0.0303(11) Uani 1 1 d . . .
C11 C 0.3366(2) 0.8283(3) 0.3919(3) 0.0336(12) Uani 1 1 d . . .
H11 H 0.3561 0.7762 0.3868 0.040 Uiso 1 1 calc R . .
C12 C 0.3667(2) 0.9107(4) 0.4169(4) 0.0368(13) Uani 1 1 d . . .
H12 H 0.4067 0.9135 0.4300 0.044 Uiso 1 1 calc R . .
C13 C 0.3381(2) 0.9891(4) 0.4230(3) 0.0316(11) Uani 1 1 d . . .
H13 H 0.3590 1.0441 0.4412 0.038 Uiso 1 1 calc R . .
C14 C 0.2455(2) 0.7326(3) 0.3471(3) 0.0329(12) Uani 1 1 d . . .
C15 C 0.1560(2) 0.6507(3) 0.3369(3) 0.0283(11) Uani 1 1 d . . .
C16 C 0.1502(2) 0.5840(3) 0.2751(4) 0.0361(12) Uani 1 1 d . . .
H16 H 0.1753 0.5840 0.2491 0.043 Uiso 1 1 calc R . .
C17 C 0.1068(2) 0.5190(4) 0.2540(3) 0.0346(12) Uani 1 1 d . . .
H17 H 0.1031 0.4753 0.2125 0.042 Uiso 1 1 calc R . .
C18 C 0.0748(2) 0.5769(3) 0.3472(4) 0.0370(13) Uani 1 1 d . . .
H18 H 0.0490 0.5750 0.3719 0.044 Uiso 1 1 calc R . .
C19 C 0.1170(2) 0.6450(4) 0.3727(4) 0.0398(13) Uani 1 1 d . . .
H19 H 0.1195 0.6877 0.4144 0.048 Uiso 1 1 calc R . .
C20 C 0.0671(9) 0.0899(11) 0.9996(12) 0.226(9) Uani 1 1 d . . .
H20A H 0.0810 0.0591 1.0549 0.340 Uiso 1 1 calc R . .
H20B H 0.0242 0.0905 0.9701 0.340 Uiso 1 1 calc R . .
H20C H 0.0818 0.1518 1.0092 0.340 Uiso 1 1 calc R . .
C21 C 0.0587(6) -0.0465(8) 0.9252(8) 0.144(5) Uani 1 1 d . . .
H21A H 0.0160 -0.0399 0.8959 0.216 Uiso 1 1 calc R . .
H21B H 0.0705 -0.0835 0.9766 0.216 Uiso 1 1 calc R . .
H21C H 0.0713 -0.0755 0.8865 0.216 Uiso 1 1 calc R . .
C22 C 0.1267(6) 0.0785(9) 0.9375(11) 0.169(7) Uani 1 1 d . . .
H22 H 0.1391 0.0367 0.9085 0.203 Uiso 1 1 calc R . .
C23 C 0.1382(3) 0.8822(4) 0.1692(4) 0.0559(17) Uani 1 1 d . . .
H23 H 0.1125 0.8329 0.1596 0.067 Uiso 1 1 calc R . .
C24 C 0.2245(3) 0.9437(5) 0.1613(5) 0.075(2) Uani 1 1 d . . .
H24A H 0.2086 1.0009 0.1690 0.113 Uiso 1 1 calc R . .
H24B H 0.2312 0.9476 0.1109 0.113 Uiso 1 1 calc R . .
H24C H 0.2617 0.9311 0.2123 0.113 Uiso 1 1 calc R . .
C25 C 0.1915(3) 0.7827(5) 0.1181(5) 0.0662(19) Uani 1 1 d . . .
H25A H 0.2272 0.7547 0.1622 0.099 Uiso 1 1 calc R . .
H25B H 0.1953 0.7911 0.0657 0.099 Uiso 1 1 calc R . .
H25C H 0.1578 0.7437 0.1058 0.099 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
Fe1 N1 2.132(4) . ?
Fe1 N1 2.132(4) 2 ?
Fe1 N5 2.196(4) 1_565 ?
Fe1 N5 2.196(4) 2_565 ?
Fe1 N2 2.215(4) 2 ?
Fe1 N2 2.215(4) . ?
Se1 C1 1.788(6) . ?
O1 C7 1.215(6) . ?
O2 C14 1.210(6) . ?
O3 C23 1.233(7) . ?
O4 C22 1.193(13) . ?
N1 C1 1.144(6) . ?
N2 C6 1.334(6) . ?
N2 C2 1.337(6) . ?
N3 C7 1.380(6) . ?
N3 C4 1.394(6) . ?
N3 H3 0.8600 . ?
N4 C14 1.371(6) . ?
N4 C15 1.403(6) . ?
N4 H4 0.8600 . ?
N5 C18 1.333(6) . ?
N5 C17 1.334(6) . ?
N5 Fe1 2.196(4) 1_545 ?
N6 C23 1.329(8) . ?
N6 C24 1.444(8) . ?
N6 C25 1.446(8) . ?
N7 C22 1.222(11) . ?
N7 C20 1.331(13) . ?
N7 C21 1.489(12) . ?
C2 C3 1.376(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.381(6) . ?
C3 H3A 0.9300 . ?
C4 C5 1.389(7) . ?
C5 C6 1.372(7) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.497(6) . ?
C8 C13 1.382(6) . ?
C8 C9 1.382(6) . ?
C9 C10 1.380(6) . ?
C9 H9 0.9300 . ?
C10 C11 1.400(7) . ?
C10 C14 1.492(7) . ?
C11 C12 1.379(7) . ?
C11 H11 0.9300 . ?
C12 C13 1.380(7) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C15 C19 1.386(7) . ?
C15 C16 1.399(7) . ?
C16 C17 1.364(7) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C19 1.371(7) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?

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 174.6(2) . 2 ?
N1 Fe1 N5 89.39(15) . 1_565 ?
N1 Fe1 N5 94.45(15) 2 1_565 ?
N1 Fe1 N5 94.45(15) . 2_565 ?
N1 Fe1 N5 89.39(15) 2 2_565 ?
N5 Fe1 N5 90.2(2) 1_565 2_565 ?
N1 Fe1 N2 87.04(15) . 2 ?
N1 Fe1 N2 89.08(16) 2 2 ?
N5 Fe1 N2 176.39(15) 1_565 2 ?
N5 Fe1 N2 90.58(14) 2_565 2 ?
N1 Fe1 N2 89.08(16) . . ?
N1 Fe1 N2 87.04(15) 2 . ?
N5 Fe1 N2 90.58(14) 1_565 . ?
N5 Fe1 N2 176.39(15) 2_565 . ?
N2 Fe1 N2 88.9(2) 2 . ?
C1 N1 Fe1 161.3(4) . . ?
C6 N2 C2 115.9(4) . . ?
C6 N2 Fe1 122.0(3) . . ?
C2 N2 Fe1 122.1(3) . . ?
C7 N3 C4 127.5(4) . . ?
C7 N3 H3 116.2 . . ?
C4 N3 H3 116.2 . . ?
C14 N4 C15 127.5(4) . . ?
C14 N4 H4 116.3 . . ?
C15 N4 H4 116.3 . . ?
C18 N5 C17 116.6(4) . . ?
C18 N5 Fe1 120.6(3) . 1_545 ?
C17 N5 Fe1 122.8(3) . 1_545 ?
C23 N6 C24 121.2(6) . . ?
C23 N6 C25 120.1(5) . . ?
C24 N6 C25 118.6(6) . . ?
C22 N7 C20 120.8(13) . . ?
C22 N7 C21 128.4(10) . . ?
C20 N7 C21 110.6(10) . . ?
N1 C1 Se1 179.7(6) . . ?
N2 C2 C3 124.4(4) . . ?
N2 C2 H2 117.8 . . ?
C3 C2 H2 117.8 . . ?
C2 C3 C4 119.0(4) . . ?
C2 C3 H3A 120.5 . . ?
C4 C3 H3A 120.5 . . ?
C3 C4 C5 117.2(4) . . ?
C3 C4 N3 125.5(4) . . ?
C5 C4 N3 117.3(4) . . ?
C6 C5 C4 119.6(5) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
N2 C6 C5 123.9(4) . . ?
N2 C6 H6 118.1 . . ?
C5 C6 H6 118.1 . . ?
O1 C7 N3 123.4(4) . . ?
O1 C7 C8 122.6(4) . . ?
N3 C7 C8 114.0(4) . . ?
C13 C8 C9 120.0(4) . . ?
C13 C8 C7 118.3(4) . . ?
C9 C8 C7 121.7(4) . . ?
C10 C9 C8 121.2(4) . . ?
C10 C9 H9 119.4 . . ?
C8 C9 H9 119.4 . . ?
C9 C10 C11 118.6(4) . . ?
C9 C10 C14 122.9(4) . . ?
C11 C10 C14 118.4(4) . . ?
C12 C11 C10 119.9(4) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C12 C13 120.9(4) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 H12 119.5 . . ?
C12 C13 C8 119.3(5) . . ?
C12 C13 H13 120.3 . . ?
C8 C13 H13 120.3 . . ?
O2 C14 N4 123.5(5) . . ?
O2 C14 C10 122.1(4) . . ?
N4 C14 C10 114.4(4) . . ?
C19 C15 C16 116.9(4) . . ?
C19 C15 N4 118.6(4) . . ?
C16 C15 N4 124.4(4) . . ?
C17 C16 C15 118.2(5) . . ?
C17 C16 H16 120.9 . . ?
C15 C16 H16 120.9 . . ?
N5 C17 C16 125.1(5) . . ?
N5 C17 H17 117.5 . . ?
C16 C17 H17 117.5 . . ?
N5 C18 C19 122.7(5) . . ?
N5 C18 H18 118.7 . . ?
C19 C18 H18 118.7 . . ?
C18 C19 C15 120.5(5) . . ?
C18 C19 H19 119.8 . . ?
C15 C19 H19 119.8 . . ?
N7 C20 H20A 109.5 . . ?
N7 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N7 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N7 C21 H21A 109.5 . . ?
N7 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N7 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O4 C22 N7 138.6(15) . . ?
O4 C22 H22 110.7 . . ?
N7 C22 H22 110.7 . . ?
O3 C23 N6 125.3(6) . . ?
O3 C23 H23 117.4 . . ?
N6 C23 H23 117.4 . . ?
N6 C24 H24A 109.5 . . ?
N6 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N6 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N6 C25 H25A 109.5 . . ?
N6 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
N6 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         1.521
_refine_diff_density_min         -0.751
_refine_diff_density_rms         0.098
####################################################################### 
# 
# 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_feselt
_database_code_depnum_ccdc_archive 'CCDC 1897990'
loop_
_audit_author_name
_audit_author_address
'Daopeng Zhang'
;Shandong University of Technology
China
;
_audit_update_record             
;
2019-02-19 deposited with the CCDC.	2019-10-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H28 Fe N10 O4 Se2, 4(C3 H7 N O)'
_chemical_formula_sum            'C50 H56 Fe N14 O8 Se2'
_chemical_formula_weight         1194.86

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'
O O 0.0106 0.0060 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   25.1307(14)
_cell_length_b                   14.3256(8)
_cell_length_c                   17.0759(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 118.119(8)
_cell_angle_gamma                90.00
_cell_volume                     5421.9(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    105(2)
_cell_measurement_reflns_used    1892
_cell_measurement_theta_min      2.781
_cell_measurement_theta_max      26.104

_exptl_crystal_description       block
_exptl_crystal_colour            dark-brown
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2448
_exptl_absorpt_coefficient_mu    1.686
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7185
_exptl_absorpt_correction_T_max  0.7742
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      105(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX II CCD area-detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8997
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_av_sigmaI/netI    0.0555
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.10
_diffrn_reflns_theta_max         25.01
_reflns_number_total             4758
_reflns_number_gt                3836
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_reduction        SAINT-Plus
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  SHELXTL

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0591P)²+37.0260P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4758
_refine_ls_number_parameters     343
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0740
_refine_ls_R_factor_gt           0.0569
_refine_ls_wR_factor_ref         0.1463
_refine_ls_wR_factor_gt          0.1360
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.0000 -0.10319(6) 0.2500 0.0131(2) Uani 1 2 d S . .
Se1 Se 0.03334(2) -0.15237(4) 0.55289(3) 0.03033(19) Uani 1 1 d . . .
O1 O 0.25905(15) 0.1600(2) 0.3142(2) 0.0284(8) Uani 1 1 d . . .
O2 O 0.26834(14) 0.6198(2) 0.4686(2) 0.0250(8) Uani 1 1 d . . .
O3 O 0.12480(16) 0.5506(3) 0.6932(3) 0.0424(11) Uani 1 1 d . . .
O4 O 0.15135(18) 0.3417(3) 0.4518(3) 0.0390(10) Uani 1 1 d . . .
N1 N 0.01400(15) -0.1074(3) 0.3730(3) 0.0173(8) Uani 1 1 d . . .
N2 N 0.06335(16) -0.0032(3) 0.2840(2) 0.0155(8) Uani 1 1 d . . .
N3 N 0.19226(17) 0.2121(3) 0.3601(3) 0.0202(9) Uani 1 1 d . . .
H3A H 0.1856 0.2574 0.3873 0.024 Uiso 1 1 calc R . .
N4 N 0.18893(16) 0.5804(3) 0.3347(2) 0.0186(8) Uani 1 1 d . . .
H4 H 0.1767 0.5380 0.2943 0.022 Uiso 1 1 calc R . .
N5 N 0.06353(16) 0.7968(3) 0.2795(2) 0.0163(8) Uani 1 1 d . . .
N6 N 0.18118(18) 0.6387(3) 0.6488(3) 0.0271(10) Uani 1 1 d . . .
N7 N 0.0839(2) 0.4506(4) 0.4468(5) 0.0620(18) Uani 1 1 d . . .
C1 C 0.02160(18) -0.1246(3) 0.4435(3) 0.0169(10) Uani 1 1 d . . .
C2 C 0.0679(2) 0.0650(3) 0.3411(3) 0.0207(10) Uani 1 1 d . . .
H2 H 0.0410 0.0646 0.3642 0.025 Uiso 1 1 calc R . .
C3 C 0.1098(2) 0.1348(3) 0.3670(3) 0.0219(11) Uani 1 1 d . . .
H3 H 0.1107 0.1802 0.4065 0.026 Uiso 1 1 calc R . .
C4 C 0.1514(2) 0.1382(3) 0.3341(3) 0.0171(10) Uani 1 1 d . . .
C5 C 0.1467(2) 0.0684(3) 0.2740(3) 0.0208(10) Uani 1 1 d . . .
H5 H 0.1728 0.0675 0.2494 0.025 Uiso 1 1 calc R . .
C6 C 0.10307(19) 0.0011(3) 0.2519(3) 0.0182(10) Uani 1 1 d . . .
H6 H 0.1007 -0.0449 0.2119 0.022 Uiso 1 1 calc R . .
C7 C 0.2422(2) 0.2210(3) 0.3471(3) 0.0206(10) Uani 1 1 d . . .
C8 C 0.2735(2) 0.3136(3) 0.3737(3) 0.0171(10) Uani 1 1 d . . .
C9 C 0.2446(2) 0.3943(3) 0.3778(3) 0.0177(10) Uani 1 1 d . . .
H9 H 0.2043 0.3919 0.3645 0.021 Uiso 1 1 calc R . .
C10 C 0.27536(19) 0.4785(3) 0.4017(3) 0.0173(10) Uani 1 1 d . . .
C11 C 0.3359(2) 0.4817(3) 0.4234(3) 0.0203(10) Uani 1 1 d . . .
H11 H 0.3572 0.5375 0.4421 0.024 Uiso 1 1 calc R . .
C12 C 0.3644(2) 0.4021(4) 0.4172(3) 0.0223(11) Uani 1 1 d . . .
H12 H 0.4047 0.4047 0.4304 0.027 Uiso 1 1 calc R . .
C13 C 0.3336(2) 0.3181(3) 0.3916(3) 0.0212(10) Uani 1 1 d . . .
H13 H 0.3529 0.2650 0.3863 0.025 Uiso 1 1 calc R . .
C14 C 0.24483(19) 0.5660(3) 0.4064(3) 0.0186(10) Uani 1 1 d . . .
C15 C 0.14971(19) 0.6545(3) 0.3191(3) 0.0178(10) Uani 1 1 d . . .
C16 C 0.16041(19) 0.7304(3) 0.3757(3) 0.0178(10) Uani 1 1 d . . .
H16 H 0.1967 0.7354 0.4279 0.021 Uiso 1 1 calc R . .
C17 C 0.11685(19) 0.7976(3) 0.3536(3) 0.0166(9) Uani 1 1 d . . .
H17 H 0.1248 0.8472 0.3927 0.020 Uiso 1 1 calc R . .
C18 C 0.0540(2) 0.7239(3) 0.2242(3) 0.0179(10) Uani 1 1 d . . .
H18 H 0.0178 0.7216 0.1717 0.022 Uiso 1 1 calc R . .
C19 C 0.09465(19) 0.6532(3) 0.2412(3) 0.0191(10) Uani 1 1 d . . .
H19 H 0.0856 0.6045 0.2009 0.023 Uiso 1 1 calc R . .
C20 C 0.1909(2) 0.7285(4) 0.6192(4) 0.0333(13) Uani 1 1 d . . .
H20A H 0.1584 0.7699 0.6104 0.050 Uiso 1 1 calc R . .
H20B H 0.1922 0.7212 0.5642 0.050 Uiso 1 1 calc R . .
H20C H 0.2284 0.7543 0.6632 0.050 Uiso 1 1 calc R . .
C21 C 0.2258(3) 0.5668(4) 0.6631(4) 0.0410(14) Uani 1 1 d . . .
H21A H 0.2627 0.5812 0.7155 0.062 Uiso 1 1 calc R . .
H21B H 0.2332 0.5645 0.6128 0.062 Uiso 1 1 calc R . .
H21C H 0.2110 0.5074 0.6703 0.062 Uiso 1 1 calc R . .
C22 C 0.1357(2) 0.6243(4) 0.6659(4) 0.0335(13) Uani 1 1 d . . .
H22 H 0.1096 0.6741 0.6565 0.040 Uiso 1 1 calc R . .
C23 C 0.0511(9) 0.3931(13) 0.4746(17) 0.249(12) Uani 1 1 d . . .
H23A H 0.0097 0.4126 0.4464 0.374 Uiso 1 1 calc R . .
H23B H 0.0675 0.3976 0.5378 0.374 Uiso 1 1 calc R . .
H23C H 0.0536 0.3296 0.4585 0.374 Uiso 1 1 calc R . .
C24 C 0.0613(5) 0.5451(7) 0.4342(6) 0.096(3) Uani 1 1 d . . .
H24A H 0.0805 0.5818 0.4076 0.144 Uiso 1 1 calc R . .
H24B H 0.0699 0.5715 0.4906 0.144 Uiso 1 1 calc R . .
H24C H 0.0185 0.5448 0.3960 0.144 Uiso 1 1 calc R . .
C25 C 0.1296(4) 0.4152(7) 0.4504(7) 0.093(3) Uani 1 1 d . . .
H25 H 0.1559 0.4621 0.4528 0.111 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
Fe1 N1 1.960(4) . ?
Fe1 N1 1.960(4) 2 ?
Fe1 N2 2.013(4) . ?
Fe1 N2 2.013(4) 2 ?
Fe1 N5 2.024(4) 2_545 ?
Fe1 N5 2.024(4) 1_545 ?
Se1 C1 1.793(5) . ?
O1 C7 1.218(6) . ?
O2 C14 1.217(6) . ?
O3 C22 1.236(6) . ?
O4 C25 1.181(9) . ?
N1 C1 1.153(6) . ?
N2 C2 1.346(6) . ?
N2 C6 1.348(5) . ?
N3 C7 1.379(6) . ?
N3 C4 1.394(6) . ?
N3 H3A 0.8600 . ?
N4 C14 1.376(6) . ?
N4 C15 1.385(6) . ?
N4 H4 0.8600 . ?
N5 C17 1.341(6) . ?
N5 C18 1.351(6) . ?
N5 Fe1 2.024(4) 1_565 ?
N6 C22 1.323(7) . ?
N6 C20 1.446(6) . ?
N6 C21 1.456(7) . ?
N7 C25 1.230(9) . ?
N7 C23 1.398(14) . ?
N7 C24 1.445(10) . ?
C2 C3 1.365(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.401(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.398(7) . ?
C5 C6 1.374(6) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.498(7) . ?
C8 C9 1.384(6) . ?
C8 C13 1.394(6) . ?
C9 C10 1.387(6) . ?
C9 H9 0.9300 . ?
C10 C11 1.387(6) . ?
C10 C14 1.491(6) . ?
C11 C12 1.377(7) . ?
C11 H11 0.9300 . ?
C12 C13 1.384(7) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C15 C16 1.394(6) . ?
C15 C19 1.397(6) . ?
C16 C17 1.371(6) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C19 1.369(6) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22 0.9300 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25 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 176.5(2) . 2 ?
N1 Fe1 N2 89.69(15) . . ?
N1 Fe1 N2 92.83(15) 2 . ?
N1 Fe1 N2 92.83(15) . 2 ?
N1 Fe1 N2 89.69(15) 2 2 ?
N2 Fe1 N2 89.3(2) . 2 ?
N1 Fe1 N5 88.09(15) . 2_545 ?
N1 Fe1 N5 89.40(15) 2 2_545 ?
N2 Fe1 N5 177.75(15) . 2_545 ?
N2 Fe1 N5 90.46(14) 2 2_545 ?
N1 Fe1 N5 89.40(15) . 1_545 ?
N1 Fe1 N5 88.09(15) 2 1_545 ?
N2 Fe1 N5 90.46(14) . 1_545 ?
N2 Fe1 N5 177.75(15) 2 1_545 ?
N5 Fe1 N5 89.9(2) 2_545 1_545 ?
C1 N1 Fe1 169.5(4) . . ?
C2 N2 C6 115.8(4) . . ?
C2 N2 Fe1 120.8(3) . . ?
C6 N2 Fe1 123.5(3) . . ?
C7 N3 C4 127.6(4) . . ?
C7 N3 H3A 116.2 . . ?
C4 N3 H3A 116.2 . . ?
C14 N4 C15 128.4(4) . . ?
C14 N4 H4 115.8 . . ?
C15 N4 H4 115.8 . . ?
C17 N5 C18 115.8(4) . . ?
C17 N5 Fe1 123.3(3) . 1_565 ?
C18 N5 Fe1 121.0(3) . 1_565 ?
C22 N6 C20 121.4(5) . . ?
C22 N6 C21 122.1(5) . . ?
C20 N6 C21 116.4(4) . . ?
C25 N7 C23 115.3(10) . . ?
C25 N7 C24 133.3(8) . . ?
C23 N7 C24 110.4(9) . . ?
N1 C1 Se1 179.5(5) . . ?
N2 C2 C3 123.8(4) . . ?
N2 C2 H2 118.1 . . ?
C3 C2 H2 118.1 . . ?
C2 C3 C4 120.1(4) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
N3 C4 C5 124.8(4) . . ?
N3 C4 C3 118.4(4) . . ?
C5 C4 C3 116.7(4) . . ?
C6 C5 C4 118.9(4) . . ?
C6 C5 H5 120.5 . . ?
C4 C5 H5 120.5 . . ?
N2 C6 C5 124.7(4) . . ?
N2 C6 H6 117.7 . . ?
C5 C6 H6 117.7 . . ?
O1 C7 N3 123.2(4) . . ?
O1 C7 C8 121.8(4) . . ?
N3 C7 C8 114.9(4) . . ?
C9 C8 C13 119.3(4) . . ?
C9 C8 C7 122.8(4) . . ?
C13 C8 C7 117.9(4) . . ?
C8 C9 C10 120.6(4) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C9 C10 C11 119.8(4) . . ?
C9 C10 C14 121.2(4) . . ?
C11 C10 C14 119.0(4) . . ?
C12 C11 C10 119.7(4) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C11 C12 C13 120.7(4) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
C12 C13 C8 119.8(4) . . ?
C12 C13 H13 120.1 . . ?
C8 C13 H13 120.1 . . ?
O2 C14 N4 123.6(4) . . ?
O2 C14 C10 121.9(4) . . ?
N4 C14 C10 114.5(4) . . ?
N4 C15 C16 125.2(4) . . ?
N4 C15 C19 117.9(4) . . ?
C16 C15 C19 116.8(4) . . ?
C17 C16 C15 119.3(4) . . ?
C17 C16 H16 120.4 . . ?
C15 C16 H16 120.4 . . ?
N5 C17 C16 124.5(4) . . ?
N5 C17 H17 117.7 . . ?
C16 C17 H17 117.7 . . ?
N5 C18 C19 123.8(4) . . ?
N5 C18 H18 118.1 . . ?
C19 C18 H18 118.1 . . ?
C18 C19 C15 119.8(4) . . ?
C18 C19 H19 120.1 . . ?
C15 C19 H19 120.1 . . ?
N6 C20 H20A 109.5 . . ?
N6 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N6 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N6 C21 H21A 109.5 . . ?
N6 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N6 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O3 C22 N6 125.7(5) . . ?
O3 C22 H22 117.1 . . ?
N6 C22 H22 117.1 . . ?
N7 C23 H23A 109.5 . . ?
N7 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N7 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N7 C24 H24A 109.5 . . ?
N7 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N7 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O4 C25 N7 141.2(9) . . ?
O4 C25 H25 109.4 . . ?
N7 C25 H25 109.4 . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         1.615
_refine_diff_density_min         -0.976
_refine_diff_density_rms         0.106
