# 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_1_120K
_database_code_depnum_ccdc_archive 'CCDC 1890526'
loop_
_audit_author_name
_audit_author_address
'Xiaopeng Sun'
;Beijing Institute of Technology
China
;
_audit_update_record             
;
2019-01-12 deposited with the CCDC.	2019-05-23 downloaded from the CCDC.
;
_audit_creation_date             2018-11-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C14 H8 Fe0.5 N5 S2), C10 H8 N2 S2'
_chemical_formula_sum            'C38 H26 Fe N12 S6'
_chemical_formula_weight         898.92
_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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 1 2/c 1'
_space_group_name_Hall           '-P 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'

_cell_length_a                   20.5586(10)
_cell_length_b                   10.4671(4)
_cell_length_c                   20.7828(13)
_cell_angle_alpha                90
_cell_angle_beta                 119.050(8)
_cell_angle_gamma                90
_cell_volume                     3909.6(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12157
_cell_measurement_temperature    120.04(10)
_cell_measurement_theta_max      30.0810
_cell_measurement_theta_min      3.8610
_shelx_estimated_absorpt_T_max   0.864
_shelx_estimated_absorpt_T_min   0.864
_exptl_absorpt_coefficient_mu    0.754
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.05408
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1840
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0674
_diffrn_reflns_av_unetI/netI     0.0469
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            27607
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        24.749
_diffrn_reflns_theta_max         24.749
_diffrn_reflns_theta_min         3.887
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.04(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -38.00 -12.00   0.50   80.00    --    0.00 -37.00  79.00   52
  2  ω     21.00  46.00   0.50   80.00    --    0.00  37.00-124.00   50
  3  ω    -56.00  31.00   0.50   80.00    --    0.00 -82.00-180.00  174
  4  ω      7.00  89.00   0.50   80.00    --    0.00  19.00-180.00  164
  5  ω    -42.00 -13.00   0.50   80.00    --    0.00 -82.00  60.00   58
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0124467000
_diffrn_orient_matrix_UB_12      -0.0448571000
_diffrn_orient_matrix_UB_13      -0.0172805000
_diffrn_orient_matrix_UB_21      -0.0191372000
_diffrn_orient_matrix_UB_22      -0.0492825000
_diffrn_orient_matrix_UB_23      0.0073116000
_diffrn_orient_matrix_UB_31      -0.0322002000
_diffrn_orient_matrix_UB_32      0.0119878000
_diffrn_orient_matrix_UB_33      -0.0342533000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5926
_reflns_number_total             6609
_reflns_odcompleteness_completeness 99.17
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.516
_refine_diff_density_min         -0.896
_refine_diff_density_rms         0.163
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.201
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     515
_refine_ls_number_reflns         6609
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1221
_refine_ls_R_factor_gt           0.1149
_refine_ls_restrained_S_all      1.201
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0558P)²+78.9118P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2749
_refine_ls_wR_factor_ref         0.2781
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C12(H12), C11(H11), C20(H20), C5(H5), C1(H1), C2(H2), C4(H4), C19(H19),
 C14(H14), C17(H17), C16(H16), C15(H15), C21(H21), C24(H24), C22(H22), C29(H29),
  C27(H27), C30(H30), C25(H25), C26(H26), C7(H7), C10(H10), C9(H9), C8(H8)
;
_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
Fe2 Fe 1.000000 0.65032(16) 0.750000 0.0171(4) Uani 1 2 d S T P . .
Fe1 Fe 0.500000 0.65766(16) 0.750000 0.0158(4) Uani 1 2 d S T P . .
S1 S 0.41278(14) 1.0987(2) 0.91898(14) 0.0262(5) Uani 1 1 d . . . . .
S4 S 0.90011(14) 0.0899(2) 0.49052(13) 0.0272(5) Uani 1 1 d . . . . .
S3 S 0.98561(14) 0.2130(2) 0.51575(13) 0.0269(5) Uani 1 1 d . . . . .
S5 S 0.14989(17) 0.8764(3) 0.28408(17) 0.0458(8) Uani 1 1 d . . . . .
S6 S 0.16016(18) 0.7549(3) 0.21357(17) 0.0475(8) Uani 1 1 d . . . . .
N5 N 0.3937(4) 0.6538(6) 0.6850(4) 0.0139(14) Uani 1 1 d . . . . .
N4 N 0.9772(4) -0.2171(7) 0.6693(4) 0.0189(15) Uani 1 1 d . . . . .
N1 N 0.4834(4) 0.7926(7) 0.8087(4) 0.0213(16) Uani 1 1 d . . . . .
N3 N 0.9876(4) 0.5156(7) 0.6748(4) 0.0208(16) Uani 1 1 d . . . . .
N6 N 0.8940(4) 0.6519(7) 0.7163(4) 0.0162(15) Uani 1 1 d . . . . .
C12 C 1.0242(5) 0.4365(9) 0.5887(5) 0.0229(19) Uani 1 1 d . . . . .
H12 H 1.051949 0.447146 0.564683 0.028 Uiso 1 1 calc R . . . .
C11 C 1.0269(5) 0.5265(9) 0.6378(5) 0.0205(18) Uani 1 1 d . . . . .
H11 H 1.056886 0.597969 0.646291 0.025 Uiso 1 1 calc R . . . .
C31 C 0.3308(5) 0.6361(8) 0.6515(5) 0.0203(19) Uani 1 1 d . . . . .
C32 C 0.2525(5) 0.6179(9) 0.6131(5) 0.025(2) Uani 1 1 d . . . . .
C20 C 0.9149(5) -0.2258(8) 0.6043(5) 0.0197(18) Uani 1 1 d . . . . .
H20 H 0.885093 -0.297568 0.595237 0.024 Uiso 1 1 calc R . . . .
C5 C 0.5271(5) 0.8948(8) 0.8374(5) 0.0202(18) Uani 1 1 d . . . . .
H5 H 0.570593 0.900767 0.834139 0.024 Uiso 1 1 calc R . . . .
C1 C 0.4226(5) 0.7823(9) 0.8186(5) 0.0218(19) Uani 1 1 d . . . . .
H1 H 0.393942 0.708507 0.802298 0.026 Uiso 1 1 calc R . . . .
C2 C 0.4015(6) 0.8762(9) 0.8518(5) 0.025(2) Uani 1 1 d . . . . .
H2 H 0.358606 0.867269 0.855892 0.030 Uiso 1 1 calc R . . . .
N10 N 0.1910(6) 0.4694(10) 0.4995(6) 0.057(3) Uani 1 1 d . . . . .
C13 C 0.9794(5) 0.3285(8) 0.5751(5) 0.0212(19) Uani 1 1 d . . . . .
C3 C 0.4459(5) 0.9836(9) 0.8787(5) 0.0227(19) Uani 1 1 d . . . . .
N9 N 0.1722(5) 0.7268(11) 0.6599(6) 0.048(3) Uani 1 1 d . . . . .
C4 C 0.5094(5) 0.9944(9) 0.8725(5) 0.024(2) Uani 1 1 d . . . . .
H4 H 0.540057 1.065524 0.891094 0.029 Uiso 1 1 calc R . . . .
C19 C 0.8927(5) -0.1348(9) 0.5503(5) 0.025(2) Uani 1 1 d . . . . .
H19 H 0.849489 -0.146312 0.505666 0.030 Uiso 1 1 calc R . . . .
C14 C 0.9386(5) 0.3178(9) 0.6114(5) 0.024(2) Uani 1 1 d . . . . .
H14 H 0.907995 0.247270 0.602962 0.028 Uiso 1 1 calc R . . . .
N8 N 0.3241(6) 0.9229(11) 0.1458(6) 0.053(3) Uani 1 1 d . . . . .
C17 C 1.0013(5) -0.0155(9) 0.6278(5) 0.027(2) Uani 1 1 d . . . . .
H17 H 1.033248 0.053169 0.636701 0.032 Uiso 1 1 calc R . . . .
C16 C 1.0189(5) -0.1106(9) 0.6796(5) 0.024(2) Uani 1 1 d . . . . .
H16 H 1.062088 -0.101135 0.724516 0.029 Uiso 1 1 calc R . . . .
C18 C 0.9357(5) -0.0244(9) 0.5629(5) 0.0232(19) Uani 1 1 d . . . . .
C33 C 0.2081(5) 0.6803(10) 0.6405(6) 0.031(2) Uani 1 1 d . . . . .
N11 N 0.6832(6) 0.5218(11) 0.7015(8) 0.062(3) Uani 1 1 d . . . . .
C37 C 0.7139(6) 0.5786(11) 0.6772(7) 0.039(3) Uani 1 1 d . . . . .
C15 C 0.9431(5) 0.4116(8) 0.6603(5) 0.0220(19) Uani 1 1 d . . . . .
H15 H 0.914859 0.403090 0.684026 0.026 Uiso 1 1 calc R . . . .
C35 C 0.8303(5) 0.6487(8) 0.6867(5) 0.0207(19) Uani 1 1 d . . . . .
N12 N 0.6846(6) 0.7605(12) 0.5226(7) 0.056(3) Uani 1 1 d . . . . .
C36 C 0.7519(6) 0.6477(10) 0.6486(6) 0.032(2) Uani 1 1 d . . . . .
C34 C 0.2194(6) 0.5368(11) 0.5511(7) 0.043(3) Uani 1 1 d . . . . .
C23 C 0.2204(6) 0.8306(10) 0.3724(5) 0.029(2) Uani 1 1 d . . . . .
N7 N 0.3311(6) 0.7649(12) 0.5160(6) 0.051(3) Uani 1 1 d . . . . .
C21 C 0.3066(7) 0.6841(11) 0.4589(7) 0.043(3) Uani 1 1 d . . . . .
H21 H 0.328237 0.603474 0.467599 0.052 Uiso 1 1 calc R . . . .
C38 C 0.7143(6) 0.7103(12) 0.5783(7) 0.042(3) Uani 1 1 d . . . . .
C28 C 0.2259(7) 0.8251(12) 0.1927(6) 0.044(3) Uani 1 1 d . . . . .
C24 C 0.2437(6) 0.9216(12) 0.4291(7) 0.042(3) Uani 1 1 d . . . . .
H24 H 0.224251 1.003903 0.420740 0.050 Uiso 1 1 calc R . . . .
C22 C 0.2523(6) 0.7114(11) 0.3890(7) 0.040(3) Uani 1 1 d . . . . .
H22 H 0.236896 0.649125 0.352577 0.048 Uiso 1 1 calc R . . . .
C29 C 0.2429(7) 0.9543(12) 0.1981(6) 0.045(3) Uani 1 1 d . . . . .
H29 H 0.222992 1.010970 0.218373 0.054 Uiso 1 1 calc R . . . .
C27 C 0.2586(7) 0.7446(12) 0.1628(7) 0.047(3) Uani 1 1 d . . . . .
H27 H 0.249110 0.657283 0.158727 0.057 Uiso 1 1 calc R . . . .
C30 C 0.2893(8) 0.9968(12) 0.1730(7) 0.051(3) Uani 1 1 d . . . . .
H30 H 0.297688 1.084332 0.174798 0.062 Uiso 1 1 calc R . . . .
C25 C 0.2985(7) 0.8803(15) 0.4999(7) 0.050(3) Uani 1 1 d . . . . .
H25 H 0.313090 0.938197 0.538417 0.060 Uiso 1 1 calc R . . . .
C26 C 0.3055(8) 0.7968(13) 0.1393(8) 0.057(3) Uani 1 1 d . . . . .
H26 H 0.325360 0.742623 0.117823 0.068 Uiso 1 1 calc R . . . .
S2 S 0.49821(14) 1.2206(2) 0.97437(13) 0.0263(5) Uani 1 1 d . . . . .
C7 C 0.5309(5) 1.4471(9) 0.9354(5) 0.0230(19) Uani 1 1 d . . . . .
H7 H 0.558915 1.459834 0.985883 0.028 Uiso 1 1 calc R . . . .
C10 C 0.4493(5) 1.3202(8) 0.8331(5) 0.0196(18) Uani 1 1 d . . . . .
H10 H 0.421372 1.246644 0.812958 0.024 Uiso 1 1 calc R . . . .
C6 C 0.4904(5) 1.3354(8) 0.9085(5) 0.0217(19) Uani 1 1 d . . . . .
C9 C 0.4505(5) 1.4172(8) 0.7877(5) 0.0168(17) Uani 1 1 d . . . . .
H9 H 0.422137 1.407209 0.737010 0.020 Uiso 1 1 calc R . . . .
C8 C 0.5301(5) 1.5374(9) 0.8886(5) 0.0207(18) Uani 1 1 d . . . . .
H8 H 0.557451 1.611770 0.908144 0.025 Uiso 1 1 calc R . . . .
N2 N 0.4909(4) 1.5243(7) 0.8140(4) 0.0178(15) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe2 N4 2.049(8) 1_565 ?
Fe2 N4 2.049(8) 2_766 ?
Fe2 N3 2.027(8) 2_756 ?
Fe2 N3 2.027(8) . ?
Fe2 N6 1.938(7) . ?
Fe2 N6 1.938(7) 2_756 ?
Fe1 N5 1.932(7) . ?
Fe1 N5 1.932(7) 2_656 ?
Fe1 N1 2.002(8) 2_656 ?
Fe1 N1 2.002(8) . ?
Fe1 N2 1.998(7) 2_646 ?
Fe1 N2 1.998(7) 1_545 ?
S1 C3 1.781(9) . ?
S1 S2 2.019(3) . ?
S4 S3 2.032(3) . ?
S4 C18 1.777(10) . ?
S3 C13 1.774(9) . ?
S5 S6 2.027(5) . ?
S5 C23 1.765(10) . ?
S6 C28 1.767(14) . ?
N5 C31 1.148(12) . ?
N4 C20 1.339(12) . ?
N4 C16 1.358(12) . ?
N1 C5 1.337(12) . ?
N1 C1 1.365(11) . ?
N3 C11 1.365(11) . ?
N3 C15 1.358(11) . ?
N6 C35 1.146(12) . ?
C12 C11 1.369(13) . ?
C12 C13 1.397(13) . ?
C31 C32 1.420(13) . ?
C32 C33 1.445(14) . ?
C32 C34 1.412(16) . ?
C20 C19 1.369(14) . ?
C5 C4 1.419(13) . ?
C1 C2 1.386(13) . ?
C2 C3 1.384(14) . ?
N10 C34 1.175(16) . ?
C13 C14 1.378(13) . ?
C3 C4 1.376(13) . ?
N9 C33 1.111(14) . ?
C19 C18 1.399(13) . ?
C14 C15 1.385(13) . ?
N8 C30 1.350(17) . ?
N8 C26 1.363(18) . ?
C17 C16 1.379(13) . ?
C17 C18 1.372(13) . ?
N11 C37 1.146(16) . ?
C37 C36 1.394(16) . ?
C35 C36 1.408(14) . ?
N12 C38 1.141(17) . ?
C36 C38 1.437(18) . ?
C23 C24 1.407(16) . ?
C23 C22 1.374(15) . ?
N7 C21 1.340(17) . ?
N7 C25 1.343(18) . ?
C21 C22 1.366(16) . ?
C28 C29 1.387(17) . ?
C28 C27 1.399(18) . ?
C24 C25 1.417(18) . ?
C29 C30 1.365(18) . ?
C27 C26 1.386(19) . ?
S2 C6 1.769(9) . ?
C7 C6 1.386(13) . ?
C7 C8 1.350(13) . ?
C10 C6 1.382(13) . ?
C10 C9 1.393(12) . ?
C9 N2 1.343(11) . ?
C8 N2 1.364(11) . ?

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
N4 Fe2 N4 94.7(4) 2_766 1_565 ?
N3 Fe2 N4 86.9(3) . 1_565 ?
N3 Fe2 N4 86.9(3) 2_756 2_766 ?
N3 Fe2 N4 174.7(3) 2_756 1_565 ?
N3 Fe2 N4 174.8(3) . 2_766 ?
N3 Fe2 N3 91.9(4) 2_756 . ?
N6 Fe2 N4 93.4(3) . 2_766 ?
N6 Fe2 N4 93.4(3) 2_756 1_565 ?
N6 Fe2 N4 85.9(3) 2_756 2_766 ?
N6 Fe2 N4 85.9(3) . 1_565 ?
N6 Fe2 N3 91.6(3) . . ?
N6 Fe2 N3 89.0(3) . 2_756 ?
N6 Fe2 N3 91.6(3) 2_756 2_756 ?
N6 Fe2 N3 89.0(3) 2_756 . ?
N6 Fe2 N6 179.0(4) 2_756 . ?
N5 Fe1 N5 177.6(4) . 2_656 ?
N5 Fe1 N1 93.3(3) 2_656 . ?
N5 Fe1 N1 88.3(3) 2_656 2_656 ?
N5 Fe1 N1 93.3(3) . 2_656 ?
N5 Fe1 N1 88.3(3) . . ?
N5 Fe1 N2 87.7(3) . 2_646 ?
N5 Fe1 N2 87.7(3) 2_656 1_545 ?
N5 Fe1 N2 90.6(3) . 1_545 ?
N5 Fe1 N2 90.6(3) 2_656 2_646 ?
N1 Fe1 N1 90.3(4) 2_656 . ?
N2 Fe1 N1 176.0(3) 2_646 . ?
N2 Fe1 N1 89.3(3) 2_646 2_656 ?
N2 Fe1 N1 176.0(3) 1_545 2_656 ?
N2 Fe1 N1 89.3(3) 1_545 . ?
N2 Fe1 N2 91.4(4) 2_646 1_545 ?
C3 S1 S2 105.7(3) . . ?
C18 S4 S3 105.1(3) . . ?
C13 S3 S4 105.4(3) . . ?
C23 S5 S6 105.1(4) . . ?
C28 S6 S5 106.1(4) . . ?
C31 N5 Fe1 170.4(7) . . ?
C20 N4 Fe2 120.5(6) . 1_545 ?
C20 N4 C16 115.8(8) . . ?
C16 N4 Fe2 123.4(6) . 1_545 ?
C5 N1 Fe1 123.9(6) . . ?
C5 N1 C1 117.6(8) . . ?
C1 N1 Fe1 118.4(6) . . ?
C11 N3 Fe2 119.3(6) . . ?
C15 N3 Fe2 123.2(6) . . ?
C15 N3 C11 117.5(8) . . ?
C35 N6 Fe2 170.1(7) . . ?
C11 C12 C13 119.5(8) . . ?
N3 C11 C12 122.7(8) . . ?
N5 C31 C32 176.9(9) . . ?
C31 C32 C33 118.6(8) . . ?
C34 C32 C31 120.4(9) . . ?
C34 C32 C33 121.0(9) . . ?
N4 C20 C19 123.7(8) . . ?
N1 C5 C4 122.1(8) . . ?
N1 C1 C2 123.4(9) . . ?
C3 C2 C1 118.1(9) . . ?
C12 C13 S3 115.4(7) . . ?
C14 C13 S3 126.4(7) . . ?
C14 C13 C12 118.1(8) . . ?
C2 C3 S1 114.2(7) . . ?
C4 C3 S1 125.8(7) . . ?
C4 C3 C2 120.0(9) . . ?
C3 C4 C5 118.7(8) . . ?
C20 C19 C18 119.5(9) . . ?
C13 C14 C15 120.3(9) . . ?
C30 N8 C26 114.6(11) . . ?
C18 C17 C16 118.6(9) . . ?
N4 C16 C17 124.2(9) . . ?
C19 C18 S4 115.8(7) . . ?
C17 C18 S4 126.2(7) . . ?
C17 C18 C19 118.0(9) . . ?
N9 C33 C32 178.0(12) . . ?
N11 C37 C36 179.4(15) . . ?
N3 C15 C14 121.9(8) . . ?
N6 C35 C36 178.1(10) . . ?
C37 C36 C35 119.3(10) . . ?
C37 C36 C38 122.3(10) . . ?
C35 C36 C38 118.2(9) . . ?
N10 C34 C32 179.1(13) . . ?
C24 C23 S5 117.5(8) . . ?
C22 C23 S5 124.0(8) . . ?
C22 C23 C24 118.5(10) . . ?
C21 N7 C25 114.8(10) . . ?
N7 C21 C22 124.9(11) . . ?
N12 C38 C36 179.7(15) . . ?
C29 C28 S6 125.4(10) . . ?
C29 C28 C27 117.8(12) . . ?
C27 C28 S6 116.7(10) . . ?
C23 C24 C25 116.1(11) . . ?
C21 C22 C23 120.1(11) . . ?
C30 C29 C28 118.8(12) . . ?
C26 C27 C28 119.1(12) . . ?
N8 C30 C29 125.8(12) . . ?
N7 C25 C24 125.6(12) . . ?
N8 C26 C27 123.8(14) . . ?
C6 S2 S1 105.1(3) . . ?
C8 C7 C6 120.4(8) . . ?
C6 C10 C9 118.8(8) . . ?
C7 C6 S2 116.8(7) . . ?
C10 C6 S2 125.1(7) . . ?
C10 C6 C7 118.0(8) . . ?
N2 C9 C10 122.9(8) . . ?
C7 C8 N2 122.8(8) . . ?
C9 N2 Fe1 123.5(6) . 1_565 ?
C9 N2 C8 116.9(7) . . ?
C8 N2 Fe1 119.5(6) . 1_565 ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.500 0.150 0.750 9.9 0.0 ?
2 0.500 0.850 0.250 9.9 0.0 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 15.481
_oxdiff_exptl_absorpt_empirical_full_min 0.455
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2_100K
_database_code_depnum_ccdc_archive 'CCDC 1890528'
loop_
_audit_author_name
_audit_author_address
'Xiaopeng Sun'
;Beijing Institute of Technology
China
;
_audit_update_record             
;
2019-01-12 deposited with the CCDC.	2019-05-23 downloaded from the CCDC.
;
_audit_creation_date             2019-01-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C11 H11 B Fe0.5 N3 S2'
_chemical_formula_sum            'C11 H11 B Fe0.50 N3 S2'
_chemical_formula_weight         288.08
_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'
B B 0.0013 0.0007 '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'
S S 0.1246 0.1234 '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           37
_space_group_name_H-M_alt        'C c c 2'
_space_group_name_Hall           'C 2 -2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x, -y, z+1/2'
'-x, y, z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   14.1818(19)
_cell_length_b                   20.150(3)
_cell_length_c                   10.725(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3064.9(9)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    4465
_cell_measurement_temperature    100.03(10)
_cell_measurement_theta_max      28.1120
_cell_measurement_theta_min      4.0300
_shelx_estimated_absorpt_T_max   0.859
_shelx_estimated_absorpt_T_min   0.744
_exptl_absorpt_coefficient_mu    0.785
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.28007
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0552
_diffrn_reflns_av_unetI/netI     0.0433
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.930
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12885
_diffrn_reflns_point_group_measured_fraction_full 0.951
_diffrn_reflns_point_group_measured_fraction_max 0.849
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.698
_diffrn_reflns_theta_min         3.513
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.03(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.930
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -41.00   6.00   0.50   72.00    --    0.00 -82.00   0.00   94
  2  ω    -40.00 -17.50   0.50   72.00    --    0.00 -82.00 -60.00   45
  3  ω    -36.50   9.00   0.50   72.00    --    0.00 -82.00 150.00   91
  4  ω    -88.00  14.00   0.50   72.00    --    0.00 -19.00 150.00  204
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0400603000
_diffrn_orient_matrix_UB_12      0.0192780000
_diffrn_orient_matrix_UB_13      -0.0147852000
_diffrn_orient_matrix_UB_21      -0.0290051000
_diffrn_orient_matrix_UB_22      0.0284473000
_diffrn_orient_matrix_UB_23      -0.0067022000
_diffrn_orient_matrix_UB_31      0.0070273000
_diffrn_orient_matrix_UB_32      0.0074191000
_diffrn_orient_matrix_UB_33      0.0642900000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.735
_reflns_Friedel_fraction_full    0.904
_reflns_Friedel_fraction_max     0.760
_reflns_number_gt                2919
_reflns_number_total             3700
_reflns_odcompleteness_completeness 99.44
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.244
_refine_diff_density_min         -0.478
_refine_diff_density_rms         0.144
_refine_ls_abs_structure_details 
;
 Flack x determined using 1080 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.15(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         3700
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1116
_refine_ls_R_factor_gt           0.0956
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1861P)²+7.4314P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2609
_refine_ls_wR_factor_ref         0.2791
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All B(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C5(H5), C10(H10), C3(H3), C2(H2), C11(H11), C8(H8), C9(H9)
2.b Idealised Me refined as rotating group:
 B1(H1A,H1B,H1C)
;
_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
Fe1 Fe 0.250000 0.250000 0.0710(2) 0.0435(5) Uani 1 2 d S T P . .
S2 S 0.2159(3) 0.47800(14) 0.6273(3) 0.0730(9) Uani 1 1 d . . . . .
S1 S 0.1063(3) 0.45558(16) 0.5135(3) 0.0753(9) Uani 1 1 d . . . . .
N2 N 0.2126(5) 0.3194(4) 0.2034(8) 0.0455(16) Uani 1 1 d . . . . .
N1 N 0.3852(5) 0.2773(4) 0.0714(10) 0.0519(16) Uani 1 1 d . . . . .
N3 N 0.2244(7) 0.3217(4) 0.9339(9) 0.055(2) Uani 1 1 d . . . . .
C6 C 0.1289(7) 0.3501(5) 0.2011(11) 0.055(2) Uani 1 1 d . . . . .
H6 H 0.089655 0.342588 0.133006 0.066 Uiso 1 1 calc R . . . .
C5 C 0.0975(6) 0.3919(5) 0.2933(10) 0.055(2) Uani 1 1 d . . . . .
H5 H 0.039408 0.412974 0.285496 0.066 Uiso 1 1 calc R . . . .
C10 C 0.1732(7) 0.3106(5) 0.8355(11) 0.055(2) Uani 1 1 d . . . . .
H10 H 0.139742 0.271007 0.831889 0.066 Uiso 1 1 calc R . . . .
C4 C 0.1521(7) 0.4025(4) 0.3965(10) 0.052(2) Uani 1 1 d . . . . .
C3 C 0.2401(7) 0.3710(5) 0.4040(11) 0.056(2) Uani 1 1 d . . . . .
H3 H 0.279426 0.376592 0.472507 0.067 Uiso 1 1 calc R . . . .
B1 B 0.5808(6) 0.2843(8) 0.0617(18) 0.074(4) Uani 1 1 d . . . . .
H1A H 0.599322 0.284579 -0.024355 0.112 Uiso 1 1 calc GR . . . .
H1B H 0.604583 0.244956 0.101246 0.112 Uiso 1 1 calc GR . . . .
H1C H 0.605906 0.322744 0.102721 0.112 Uiso 1 1 calc GR . . . .
C7 C 0.2143(10) 0.4152(6) 0.7440(12) 0.068(3) Uani 1 1 d . . . . .
C1 C 0.4640(6) 0.2852(4) 0.0713(12) 0.054(2) Uani 1 1 d . . . . .
C2 C 0.2653(6) 0.3315(5) 0.3055(10) 0.049(2) Uani 1 1 d . . . . .
H2 H 0.324057 0.311120 0.309545 0.058 Uiso 1 1 calc R . . . .
C11 C 0.1651(7) 0.3541(5) 0.7351(11) 0.056(2) Uani 1 1 d . . . . .
H11 H 0.129128 0.343573 0.665365 0.067 Uiso 1 1 calc R . . . .
C8 C 0.2664(9) 0.4285(7) 0.8513(14) 0.069(3) Uani 1 1 d . . . . .
H8 H 0.296650 0.469069 0.861634 0.083 Uiso 1 1 calc R . . . .
C9 C 0.2721(9) 0.3799(5) 0.9422(11) 0.061(2) Uani 1 1 d . . . . .
H9 H 0.309958 0.387483 1.011508 0.074 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N2 2.062(8) . ?
Fe1 N2 2.062(8) 6 ?
Fe1 N1 1.995(8) . ?
Fe1 N1 1.995(8) 6 ?
Fe1 N3 2.092(9) 1_554 ?
Fe1 N3 2.092(9) 6_554 ?
S2 S1 2.027(6) . ?
S2 C7 1.781(12) . ?
S1 C4 1.771(11) . ?
N2 C6 1.339(12) . ?
N2 C2 1.348(13) . ?
N1 C1 1.129(12) . ?
N3 C10 1.300(15) . ?
N3 C9 1.358(14) . ?
C6 H6 0.9300 . ?
C6 C5 1.374(16) . ?
C5 H5 0.9300 . ?
C5 C4 1.368(15) . ?
C10 H10 0.9300 . ?
C10 C11 1.393(16) . ?
C4 C3 1.403(13) . ?
C3 H3 0.9300 . ?
C3 C2 1.369(15) . ?
B1 H1A 0.9600 . ?
B1 H1B 0.9600 . ?
B1 H1C 0.9600 . ?
B1 C1 1.659(12) . ?
C7 C11 1.418(18) . ?
C7 C8 1.39(2) . ?
C2 H2 0.9300 . ?
C11 H11 0.9300 . ?
C8 H8 0.9300 . ?
C8 C9 1.383(18) . ?
C9 H9 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
N2 Fe1 N2 93.0(4) . 6 ?
N2 Fe1 N3 88.3(3) . 1_554 ?
N2 Fe1 N3 175.1(4) 6 1_554 ?
N2 Fe1 N3 175.1(4) . 6_554 ?
N2 Fe1 N3 88.3(3) 6 6_554 ?
N1 Fe1 N2 86.5(3) 6 . ?
N1 Fe1 N2 93.3(3) . . ?
N1 Fe1 N2 93.3(3) 6 6 ?
N1 Fe1 N2 86.5(3) . 6 ?
N1 Fe1 N1 179.8(6) . 6 ?
N1 Fe1 N3 88.7(4) . 1_554 ?
N1 Fe1 N3 91.5(4) 6 1_554 ?
N1 Fe1 N3 91.4(4) . 6_554 ?
N1 Fe1 N3 88.7(4) 6 6_554 ?
N3 Fe1 N3 90.7(5) 6_554 1_554 ?
C7 S2 S1 104.8(5) . . ?
C4 S1 S2 106.2(4) . . ?
C6 N2 Fe1 121.9(7) . . ?
C6 N2 C2 115.0(9) . . ?
C2 N2 Fe1 122.6(6) . . ?
C1 N1 Fe1 172.0(8) . . ?
C10 N3 Fe1 123.3(7) . 1_556 ?
C10 N3 C9 118.6(10) . . ?
C9 N3 Fe1 117.7(8) . 1_556 ?
N2 C6 H6 118.1 . . ?
N2 C6 C5 123.9(10) . . ?
C5 C6 H6 118.1 . . ?
C6 C5 H5 120.2 . . ?
C4 C5 C6 119.7(8) . . ?
C4 C5 H5 120.2 . . ?
N3 C10 H10 117.8 . . ?
N3 C10 C11 124.5(9) . . ?
C11 C10 H10 117.8 . . ?
C5 C4 S1 117.4(7) . . ?
C5 C4 C3 118.6(10) . . ?
C3 C4 S1 124.0(9) . . ?
C4 C3 H3 121.6 . . ?
C2 C3 C4 116.9(10) . . ?
C2 C3 H3 121.6 . . ?
H1A B1 H1B 109.5 . . ?
H1A B1 H1C 109.5 . . ?
H1B B1 H1C 109.5 . . ?
C1 B1 H1A 109.5 . . ?
C1 B1 H1B 109.5 . . ?
C1 B1 H1C 109.5 . . ?
C11 C7 S2 125.1(11) . . ?
C8 C7 S2 115.9(10) . . ?
C8 C7 C11 118.9(11) . . ?
N1 C1 B1 170.6(12) . . ?
N2 C2 C3 125.9(8) . . ?
N2 C2 H2 117.0 . . ?
C3 C2 H2 117.0 . . ?
C10 C11 C7 116.9(11) . . ?
C10 C11 H11 121.5 . . ?
C7 C11 H11 121.5 . . ?
C7 C8 H8 120.8 . . ?
C9 C8 C7 118.5(12) . . ?
C9 C8 H8 120.8 . . ?
N3 C9 C8 122.5(12) . . ?
N3 C9 H9 118.8 . . ?
C8 C9 H9 118.8 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 -0.476 300.4 53.3 ?
2 0.500 0.500 -0.329 300.4 53.3 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.360
_oxdiff_exptl_absorpt_empirical_full_min 0.424
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2_293K
_database_code_depnum_ccdc_archive 'CCDC 1890529'
loop_
_audit_author_name
_audit_author_address
'Xiaopeng Sun'
;Beijing Institute of Technology
China
;
_audit_update_record             
;
2019-01-12 deposited with the CCDC.	2019-05-23 downloaded from the CCDC.
;
_audit_creation_date             2018-11-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C11 H11 B Fe0.5 N3 S2'
_chemical_formula_sum            'C11 H11 B Fe0.50 N3 S2'
_chemical_formula_weight         288.08
_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'
B B 0.0013 0.0007 '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'
S S 0.1246 0.1234 '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           37
_space_group_name_H-M_alt        'C c c 2'
_space_group_name_Hall           'C 2 -2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x, -y, z+1/2'
'-x, y, z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   14.419(3)
_cell_length_b                   20.404(5)
_cell_length_c                   10.936(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3217.4(13)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    2385
_cell_measurement_temperature    293.00(10)
_cell_measurement_theta_max      23.8670
_cell_measurement_theta_min      3.9280
_shelx_estimated_absorpt_T_max   0.865
_shelx_estimated_absorpt_T_min   0.754
_exptl_absorpt_coefficient_mu    0.748
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.46244
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.189
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0580
_diffrn_reflns_av_unetI/netI     0.0569
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.898
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12164
_diffrn_reflns_point_group_measured_fraction_full 0.955
_diffrn_reflns_point_group_measured_fraction_max 0.818
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.687
_diffrn_reflns_theta_min         3.726
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      293.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.898
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -2.00  25.00   0.50   42.00    --    0.00  16.00 101.00   54
  2  ω    -44.00  -6.00   0.50   42.00    --    0.00 -16.00 -67.00   76
  3  ω    -42.00 -17.00   0.50   42.00    --    0.00 -82.00 -90.00   50
  4  ω    -13.00  13.00   0.50   42.00    --    0.00 -82.00 -90.00   52
  5  ω    -63.00 -48.00   0.50   42.00    --    0.00 -82.00 120.00   30
  6  ω    -58.00  11.00   0.50   42.00    --    0.00 -82.00   0.00  138
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0397299000
_diffrn_orient_matrix_UB_12      0.0191959000
_diffrn_orient_matrix_UB_13      -0.0127150000
_diffrn_orient_matrix_UB_21      -0.0285547000
_diffrn_orient_matrix_UB_22      0.0280768000
_diffrn_orient_matrix_UB_23      -0.0072983000
_diffrn_orient_matrix_UB_31      0.0054057000
_diffrn_orient_matrix_UB_32      0.0070791000
_diffrn_orient_matrix_UB_33      0.0631742000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.732
_reflns_Friedel_fraction_full    0.910
_reflns_Friedel_fraction_max     0.729
_reflns_number_gt                2204
_reflns_number_total             3748
_reflns_odcompleteness_completeness 99.41
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.439
_refine_diff_density_min         -0.216
_refine_diff_density_rms         0.059
_refine_ls_abs_structure_details 
;
 Flack x determined using 758 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.07(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         3748
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0988
_refine_ls_R_factor_gt           0.0657
_refine_ls_restrained_S_all      0.992
_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)+(0.1302P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1877
_refine_ls_wR_factor_ref         0.2113
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All B(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C9(H9), C6(H6), C5(H5), C8(H8), C11(H11), C10(H10)
2.b Idealised Me refined as rotating group:
 B1(H1A,H1B,H1C)
;
_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
Fe1 Fe 0.250000 0.250000 0.08019(16) 0.0838(5) Uani 1 2 d S T P . .
S2 S 0.2855(3) 0.47940(11) 0.6349(3) 0.1221(9) Uani 1 1 d . . . . .
S1 S 0.3934(2) 0.45737(14) 0.5255(3) 0.1283(10) Uani 1 1 d . . . . .
N2 N 0.2911(4) 0.3235(3) 0.2215(6) 0.0812(15) Uani 1 1 d . . . . .
N1 N 0.3919(5) 0.2197(3) 0.0805(8) 0.0985(17) Uani 1 1 d . . . . .
N3 N 0.2757(6) 0.3258(4) 0.9350(8) 0.097(2) Uani 1 1 d . . . . .
C2 C 0.3740(5) 0.3522(4) 0.2191(9) 0.089(2) Uani 1 1 d . . . . .
H2 H 0.412648 0.344382 0.152624 0.106 Uiso 1 1 calc R . . . .
C7 C 0.2865(7) 0.4175(4) 0.7499(8) 0.096(2) Uani 1 1 d . . . . .
C3 C 0.4054(5) 0.3937(4) 0.3123(9) 0.095(2) Uani 1 1 d . . . . .
H3 H 0.463566 0.413227 0.307386 0.114 Uiso 1 1 calc R . . . .
C4 C 0.3488(5) 0.4049(4) 0.4114(8) 0.092(2) Uani 1 1 d . . . . .
C9 C 0.3249(6) 0.3129(4) 0.8387(9) 0.098(2) Uani 1 1 d . . . . .
H9 H 0.354104 0.272406 0.832527 0.118 Uiso 1 1 calc R . . . .
C1 C 0.4666(5) 0.2143(4) 0.0760(10) 0.101(2) Uani 1 1 d . . . . .
B1 B 0.5800(5) 0.2165(6) 0.0671(14) 0.122(4) Uani 1 1 d . . . . .
H1A H 0.602262 0.176070 0.033069 0.184 Uiso 1 1 calc GR . . . .
H1B H 0.605637 0.222364 0.147389 0.184 Uiso 1 1 calc GR . . . .
H1C H 0.598587 0.252290 0.015688 0.184 Uiso 1 1 calc GR . . . .
C6 C 0.2369(4) 0.3364(4) 0.3162(8) 0.083(2) Uani 1 1 d . . . . .
H6 H 0.178447 0.317220 0.318831 0.100 Uiso 1 1 calc R . . . .
C5 C 0.2627(5) 0.3764(4) 0.4100(9) 0.089(2) Uani 1 1 d . . . . .
H5 H 0.221461 0.384504 0.473695 0.107 Uiso 1 1 calc R . . . .
C8 C 0.3352(6) 0.3594(5) 0.7414(8) 0.100(2) Uani 1 1 d . . . . .
H8 H 0.373524 0.350825 0.674846 0.121 Uiso 1 1 calc R . . . .
C11 C 0.2331(7) 0.4299(4) 0.8514(10) 0.105(3) Uani 1 1 d . . . . .
H11 H 0.201012 0.469234 0.859083 0.126 Uiso 1 1 calc R . . . .
C10 C 0.2280(7) 0.3827(4) 0.9419(9) 0.102(3) Uani 1 1 d . . . . .
H10 H 0.190613 0.390393 1.009704 0.123 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 N2 2.233(7) 6 ?
Fe1 N2 2.233(7) . ?
Fe1 N1 2.137(7) . ?
Fe1 N1 2.137(7) 6 ?
Fe1 N3 2.248(8) 1_554 ?
Fe1 N3 2.248(8) 6_554 ?
S2 S1 2.014(5) . ?
S2 C7 1.782(8) . ?
S1 C4 1.765(9) . ?
N2 C2 1.331(9) . ?
N2 C6 1.324(11) . ?
N1 C1 1.085(8) . ?
N3 C9 1.296(12) . ?
N3 C10 1.352(12) . ?
C2 H2 0.9300 . ?
C2 C3 1.401(13) . ?
C7 C8 1.380(13) . ?
C7 C11 1.375(15) . ?
C3 H3 0.9300 . ?
C3 C4 1.375(13) . ?
C4 C5 1.372(10) . ?
C9 H9 0.9300 . ?
C9 C8 1.434(13) . ?
C1 B1 1.638(9) . ?
B1 H1A 0.9600 . ?
B1 H1B 0.9600 . ?
B1 H1C 0.9600 . ?
C6 H6 0.9300 . ?
C6 C5 1.363(12) . ?
C5 H5 0.9300 . ?
C8 H8 0.9300 . ?
C11 H11 0.9300 . ?
C11 C10 1.382(14) . ?
C10 H10 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
N2 Fe1 N2 92.4(3) 6 . ?
N2 Fe1 N3 89.0(3) 6 6_554 ?
N2 Fe1 N3 174.1(3) 6 1_554 ?
N2 Fe1 N3 174.1(3) . 6_554 ?
N2 Fe1 N3 89.0(3) . 1_554 ?
N1 Fe1 N2 86.5(3) 6 6 ?
N1 Fe1 N2 86.5(3) . . ?
N1 Fe1 N2 93.4(3) 6 . ?
N1 Fe1 N2 93.4(3) . 6 ?
N1 Fe1 N1 179.8(5) . 6 ?
N1 Fe1 N3 87.7(3) . 6_554 ?
N1 Fe1 N3 92.4(3) 6 6_554 ?
N1 Fe1 N3 87.7(3) 6 1_554 ?
N1 Fe1 N3 92.4(3) . 1_554 ?
N3 Fe1 N3 90.1(4) 6_554 1_554 ?
C7 S2 S1 104.8(4) . . ?
C4 S1 S2 105.9(3) . . ?
C2 N2 Fe1 121.4(6) . . ?
C6 N2 Fe1 121.2(4) . . ?
C6 N2 C2 117.2(7) . . ?
C1 N1 Fe1 168.7(8) . . ?
C9 N3 Fe1 121.6(6) . 1_556 ?
C9 N3 C10 119.9(8) . . ?
C10 N3 Fe1 117.9(7) . 1_556 ?
N2 C2 H2 118.6 . . ?
N2 C2 C3 122.9(7) . . ?
C3 C2 H2 118.6 . . ?
C8 C7 S2 124.4(8) . . ?
C11 C7 S2 115.8(7) . . ?
C11 C7 C8 119.8(8) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 C2 118.8(6) . . ?
C4 C3 H3 120.6 . . ?
C3 C4 S1 116.2(5) . . ?
C5 C4 S1 126.5(8) . . ?
C5 C4 C3 117.3(8) . . ?
N3 C9 H9 119.2 . . ?
N3 C9 C8 121.7(8) . . ?
C8 C9 H9 119.2 . . ?
N1 C1 B1 172.6(10) . . ?
C1 B1 H1A 109.5 . . ?
C1 B1 H1B 109.5 . . ?
C1 B1 H1C 109.5 . . ?
H1A B1 H1B 109.5 . . ?
H1A B1 H1C 109.5 . . ?
H1B B1 H1C 109.5 . . ?
N2 C6 H6 118.4 . . ?
N2 C6 C5 123.2(6) . . ?
C5 C6 H6 118.4 . . ?
C4 C5 H5 119.7 . . ?
C6 C5 C4 120.6(8) . . ?
C6 C5 H5 119.7 . . ?
C7 C8 C9 117.7(8) . . ?
C7 C8 H8 121.1 . . ?
C9 C8 H8 121.1 . . ?
C7 C11 H11 120.7 . . ?
C7 C11 C10 118.7(9) . . ?
C10 C11 H11 120.7 . . ?
N3 C10 C11 122.1(9) . . ?
N3 C10 H10 119.0 . . ?
C11 C10 H10 119.0 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 -0.137 301.7 79.7 ?
2 0.500 0.000 -0.643 301.7 79.7 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.209
_oxdiff_exptl_absorpt_empirical_full_min 0.622
####################################################################### 
# 
# 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_3_240K
_database_code_depnum_ccdc_archive 'CCDC 1890531'
loop_
_audit_author_name
_audit_author_address
'Xiaopeng Sun'
;Beijing Institute of Technology
China
;
_audit_update_record             
;
2019-01-12 deposited with the CCDC.	2019-05-23 downloaded from the CCDC.
;
_audit_creation_date             2018-11-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C11 H8 Fe0.5 N3 S2 Se'
_chemical_formula_sum            'C11 H8 Fe0.50 N3 S2 Se'
_chemical_formula_weight         353.21
_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'
S S 0.1246 0.1234 '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                   9.6098(4)
_cell_length_b                   10.6898(4)
_cell_length_c                   11.3119(4)
_cell_angle_alpha                62.116(4)
_cell_angle_beta                 65.922(4)
_cell_angle_gamma                78.656(3)
_cell_volume                     937.73(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7248
_cell_measurement_temperature    240.03(10)
_cell_measurement_theta_max      29.6080
_cell_measurement_theta_min      3.7150
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.583
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76438
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             348
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_av_unetI/netI     0.0264
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.902
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            19364
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.902
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.645
_diffrn_reflns_theta_min         3.678
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      240.03(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.902
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -37.00 -12.00   0.50   15.00    --    0.00 -30.00 -81.00   50
  2  ω    -16.00  85.00   0.50   15.00    --    0.00  30.00  78.00  202
  3  ω    -17.00  89.00   0.50   15.00    --    0.00  38.00-150.00  212
  4  ω     -9.00  17.00   0.50   15.00    --    0.00  38.00 -90.00   52
  5  ω     40.00  66.00   0.50   15.00    --    0.00  38.00 -90.00   52
  6  ω    -76.00  27.00   0.50   15.00    --    0.00 -77.00 -60.00  206
  7  ω    -52.00 -26.00   0.50   15.00    --    0.00 -77.00 -30.00   52
  8  ω    -47.00 -22.00   0.50   15.00    --    0.00 -19.00   0.00   50
  9  ω    -52.00  13.00   0.50   15.00    --    0.00 -82.00-120.00  130
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0621341000
_diffrn_orient_matrix_UB_12      0.0293728000
_diffrn_orient_matrix_UB_13      -0.0234571000
_diffrn_orient_matrix_UB_21      0.0445325000
_diffrn_orient_matrix_UB_22      -0.0008311000
_diffrn_orient_matrix_UB_23      -0.0673993000
_diffrn_orient_matrix_UB_31      -0.0263124000
_diffrn_orient_matrix_UB_32      -0.0690814000
_diffrn_orient_matrix_UB_33      0.0266705000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3922
_reflns_number_total             4769
_reflns_odcompleteness_completeness 99.74
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.566
_refine_diff_density_min         -0.824
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         4769
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0333
_refine_ls_restrained_S_all      1.081
_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)+(0.0502P)²+0.2522P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0904
_refine_ls_wR_factor_ref         0.0937
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Others
 Fixed Sof: Se1(0.8) Se1A(0.1) Se1B(0.1)
3.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C5(H5), C11(H11), C6(H6), C10(H10), C3(H3), C7(H7), C2(H2)
;
_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
Fe1 Fe 0.500000 0.000000 1.000000 0.02439(10) Uani 1 2 d S T P . .
Se1 Se 1.07323(7) 0.00443(12) 0.79551(8) 0.0881(3) Uani 0.8 1 d . . . . .
S2 S 0.58972(6) 0.78985(5) 0.48873(5) 0.03396(12) Uani 1 1 d . . . . .
S1 S 0.39769(6) 0.68388(5) 0.55729(5) 0.03418(12) Uani 1 1 d . . . . .
N2 N 0.47031(17) 0.22428(15) 0.84867(16) 0.0308(3) Uani 1 1 d . . . . .
N3 N 0.52817(17) 0.93284(15) 0.83031(16) 0.0296(3) Uani 1 1 d . . . . .
N1 N 0.73885(18) 0.02682(17) 0.91587(17) 0.0330(3) Uani 1 1 d . . . . .
C4 C 0.4328(2) 0.50698(18) 0.67002(19) 0.0296(4) Uani 1 1 d . . . . .
C9 C 0.5587(2) 0.84144(17) 0.62606(18) 0.0294(4) Uani 1 1 d . . . . .
C8 C 0.4307(2) 0.8092(2) 0.7497(2) 0.0363(4) Uani 1 1 d . . . . .
H8 H 0.352849 0.755890 0.767327 0.044 Uiso 1 1 calc R . . . .
C5 C 0.3243(2) 0.4069(2) 0.7233(2) 0.0351(4) Uani 1 1 d . . . . .
H5 H 0.237294 0.432584 0.700113 0.042 Uiso 1 1 calc R . . . .
C11 C 0.6524(2) 0.9634(2) 0.7089(2) 0.0352(4) Uani 1 1 d . . . . .
H11 H 0.729245 1.016042 0.694156 0.042 Uiso 1 1 calc R . . . .
C6 C 0.3476(2) 0.2683(2) 0.8113(2) 0.0343(4) Uani 1 1 d . . . . .
H6 H 0.274015 0.201951 0.846615 0.041 Uiso 1 1 calc R . . . .
C10 C 0.6719(2) 0.9209(2) 0.6053(2) 0.0364(4) Uani 1 1 d . . . . .
H10 H 0.759519 0.945005 0.522872 0.044 Uiso 1 1 calc R . . . .
C3 C 0.5610(2) 0.4631(2) 0.7064(2) 0.0388(4) Uani 1 1 d . . . . .
H3 H 0.636389 0.527400 0.672245 0.047 Uiso 1 1 calc R . . . .
C7 C 0.4201(2) 0.8574(2) 0.8471(2) 0.0357(4) Uani 1 1 d . . . . .
H7 H 0.332418 0.836118 0.929389 0.043 Uiso 1 1 calc R . . . .
C1 C 0.8686(2) 0.0200(2) 0.8677(2) 0.0417(5) Uani 1 1 d . . . . .
C2 C 0.5750(2) 0.3223(2) 0.7942(2) 0.0395(4) Uani 1 1 d . . . . .
H2 H 0.662228 0.293665 0.817019 0.047 Uiso 1 1 calc R . . . .
Se1A Se 1.0546(3) 0.0973(5) 0.7535(4) 0.0675(10) Uani 0.1 1 d . . . . .
Se1B Se 1.0448(4) -0.0583(7) 0.7969(6) 0.0748(14) Uani 0.1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N2 2.2473(14) 2_657 ?
Fe1 N2 2.2473(14) . ?
Fe1 N3 2.2498(15) 2_667 ?
Fe1 N3 2.2498(15) 1_545 ?
Fe1 N1 2.1161(16) 2_657 ?
Fe1 N1 2.1160(16) . ?
Se1 C1 1.803(2) . ?
Se1 Se1A 0.895(4) . ?
Se1 Se1B 0.764(5) . ?
S2 S1 2.0306(7) . ?
S2 C9 1.7790(18) . ?
S1 C4 1.7777(17) . ?
N2 C6 1.339(2) . ?
N2 C2 1.340(2) . ?
N3 C11 1.347(2) . ?
N3 C7 1.338(2) . ?
N1 C1 1.142(3) . ?
C4 C5 1.384(3) . ?
C4 C3 1.383(3) . ?
C9 C8 1.379(3) . ?
C9 C10 1.389(3) . ?
C8 H8 0.9300 . ?
C8 C7 1.381(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.382(3) . ?
C11 H11 0.9300 . ?
C11 C10 1.378(3) . ?
C6 H6 0.9300 . ?
C10 H10 0.9300 . ?
C3 H3 0.9300 . ?
C3 C2 1.379(3) . ?
C7 H7 0.9300 . ?
C1 Se1A 1.802(4) . ?
C1 Se1B 1.781(5) . ?
C2 H2 0.9300 . ?
Se1A Se1B 1.509(9) . ?

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 N2 180.00(6) . 2_657 ?
N2 Fe1 N3 91.27(5) 2_657 1_545 ?
N2 Fe1 N3 91.27(5) . 2_667 ?
N2 Fe1 N3 88.73(5) 2_657 2_667 ?
N2 Fe1 N3 88.73(5) . 1_545 ?
N3 Fe1 N3 180.00(3) 1_545 2_667 ?
N1 Fe1 N2 90.74(6) 2_657 2_657 ?
N1 Fe1 N2 89.27(6) . 2_657 ?
N1 Fe1 N2 89.27(6) 2_657 . ?
N1 Fe1 N2 90.73(6) . . ?
N1 Fe1 N3 88.88(6) . 1_545 ?
N1 Fe1 N3 91.12(6) . 2_667 ?
N1 Fe1 N3 91.12(6) 2_657 1_545 ?
N1 Fe1 N3 88.88(6) 2_657 2_667 ?
N1 Fe1 N1 180.0 . 2_657 ?
Se1A Se1 C1 75.6(2) . . ?
Se1B Se1 C1 76.1(4) . . ?
Se1B Se1 Se1A 130.7(7) . . ?
C9 S2 S1 104.27(7) . . ?
C4 S1 S2 104.52(7) . . ?
C6 N2 Fe1 122.75(12) . . ?
C6 N2 C2 116.57(16) . . ?
C2 N2 Fe1 120.65(12) . . ?
C11 N3 Fe1 123.10(12) . 1_565 ?
C7 N3 Fe1 120.57(12) . 1_565 ?
C7 N3 C11 116.32(16) . . ?
C1 N1 Fe1 167.82(17) . . ?
C5 C4 S1 117.22(14) . . ?
C3 C4 S1 124.46(14) . . ?
C3 C4 C5 118.31(16) . . ?
C8 C9 S2 124.76(14) . . ?
C8 C9 C10 118.22(16) . . ?
C10 C9 S2 117.02(14) . . ?
C9 C8 H8 120.5 . . ?
C9 C8 C7 118.92(18) . . ?
C7 C8 H8 120.5 . . ?
C4 C5 H5 120.6 . . ?
C6 C5 C4 118.89(17) . . ?
C6 C5 H5 120.6 . . ?
N3 C11 H11 118.2 . . ?
N3 C11 C10 123.59(17) . . ?
C10 C11 H11 118.2 . . ?
N2 C6 C5 123.59(17) . . ?
N2 C6 H6 118.2 . . ?
C5 C6 H6 118.2 . . ?
C9 C10 H10 120.5 . . ?
C11 C10 C9 118.95(17) . . ?
C11 C10 H10 120.5 . . ?
C4 C3 H3 120.6 . . ?
C2 C3 C4 118.72(17) . . ?
C2 C3 H3 120.6 . . ?
N3 C7 C8 123.98(18) . . ?
N3 C7 H7 118.0 . . ?
C8 C7 H7 118.0 . . ?
N1 C1 Se1 178.5(2) . . ?
N1 C1 Se1A 152.7(3) . . ?
N1 C1 Se1B 154.5(3) . . ?
Se1A C1 Se1 28.77(14) . . ?
Se1B C1 Se1 24.61(16) . . ?
Se1B C1 Se1A 49.8(3) . . ?
N2 C2 C3 123.90(18) . . ?
N2 C2 H2 118.1 . . ?
C3 C2 H2 118.1 . . ?
Se1 Se1A C1 75.7(3) . . ?
Se1 Se1A Se1B 22.6(3) . . ?
Se1B Se1A C1 64.4(2) . . ?
Se1 Se1B C1 79.3(4) . . ?
Se1 Se1B Se1A 26.7(4) . . ?
Se1A Se1B C1 65.8(2) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.259 -0.451 -0.751 340.1 81.5 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.297
_oxdiff_exptl_absorpt_empirical_full_min 0.834
####################################################################### 
# 
# 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_3_100K
_database_code_depnum_ccdc_archive 'CCDC 1890530'
loop_
_audit_author_name
_audit_author_address
'Xiaopeng Sun'
;Beijing Institute of Technology
China
;
_audit_update_record             
;
2019-01-12 deposited with the CCDC.	2019-05-23 downloaded from the CCDC.
;
_audit_creation_date             2018-11-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C11 H8 Fe0.5 N3 S2 Se'
_chemical_formula_sum            'C11 H0.50 Fe0.50 N3 S2 Se'
_chemical_formula_weight         345.65
_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'
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'
S S 0.1246 0.1234 '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'
H H 0.0000 0.0000 '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                   9.5289(3)
_cell_length_b                   10.6431(4)
_cell_length_c                   11.2246(4)
_cell_angle_alpha                61.959(4)
_cell_angle_beta                 65.962(3)
_cell_angle_gamma                78.807(3)
_cell_volume                     917.59(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5334
_cell_measurement_temperature    99.96(10)
_cell_measurement_theta_max      30.1210
_cell_measurement_theta_min      3.8240
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.638
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.13042
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             333
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_av_unetI/netI     0.0437
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.895
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            14543
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.895
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.609
_diffrn_reflns_theta_min         3.709
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.96(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.895
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -37.00  31.00   0.50    6.00    --    0.00 -82.00-180.00  136
  2  ω    -63.00   2.00   0.50    6.00    --    0.00 -82.00 120.00  130
  3  ω    -54.00  24.00   0.50    6.00    --    0.00 -82.00 -30.00  156
  4  ω    -62.00  22.00   0.50    6.00    --    0.00 -57.00-150.00  168
  5  ω     -9.00  16.00   0.50    6.00    --    0.00  57.00-120.00   50
  6  ω    -18.00  55.00   0.50    6.00    --    0.00  19.00  30.00  146
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0017154000
_diffrn_orient_matrix_UB_12      0.0574050000
_diffrn_orient_matrix_UB_13      0.0160397000
_diffrn_orient_matrix_UB_21      0.0581588000
_diffrn_orient_matrix_UB_22      -0.0336645000
_diffrn_orient_matrix_UB_23      0.0291653000
_diffrn_orient_matrix_UB_31      0.0570767000
_diffrn_orient_matrix_UB_32      0.0356777000
_diffrn_orient_matrix_UB_33      -0.0693278000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3811
_reflns_number_total             4626
_reflns_odcompleteness_completeness 99.79
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.850
_refine_diff_density_min         -0.699
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         4626
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0361
_refine_ls_restrained_S_all      1.095
_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)+(0.0392P)²+0.2428P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0842
_refine_ls_wR_factor_ref         0.0863
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Others
 Fixed Sof: Se1(0.75) Se1A(0.15) Se1B(0.1)
3.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C8(H8), C7(H7), C3(H3), C5(H5), C10(H10), C2(H2), C11(H11)
;
_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
Fe1 Fe 0.500000 0.000000 0.500000 0.01274(10) Uani 1 2 d S T P . .
Se1 Se 1.07668(11) -0.00763(11) 0.30098(11) 0.0465(3) Uani 0.75 1 d . . . . .
S1 S 0.40899(6) 0.20682(5) 1.01737(5) 0.01851(12) Uani 1 1 d . . . . .
S2 S 0.60366(6) 0.31269(5) 0.94765(5) 0.01844(12) Uani 1 1 d . . . . .
N3 N 0.53085(19) 0.77560(17) 0.65213(17) 0.0164(3) Uani 1 1 d . . . . .
N2 N 0.46914(19) 0.06876(17) 0.66951(17) 0.0162(3) Uani 1 1 d . . . . .
N1 N 0.73989(19) 0.02937(18) 0.41549(18) 0.0182(3) Uani 1 1 d . . . . .
C9 C 0.5686(2) 0.4904(2) 0.8337(2) 0.0160(4) Uani 1 1 d . . . . .
C4 C 0.4385(2) 0.1577(2) 0.8773(2) 0.0174(4) Uani 1 1 d . . . . .
C6 C 0.3440(2) 0.0356(2) 0.7930(2) 0.0187(4) Uani 1 1 d . . . . .
H6 H 0.266963 -0.017916 0.807742 0.022 Uiso 1 1 calc R . . . .
C8 C 0.6794(2) 0.5915(2) 0.7782(2) 0.0193(4) Uani 1 1 d . . . . .
H8 H 0.767864 0.565671 0.800370 0.023 Uiso 1 1 calc R . . . .
C7 C 0.6556(2) 0.7311(2) 0.6892(2) 0.0184(4) Uani 1 1 d . . . . .
H7 H 0.730102 0.798031 0.653109 0.022 Uiso 1 1 calc R . . . .
C3 C 0.5673(2) 0.1934(2) 0.7508(2) 0.0202(4) Uani 1 1 d . . . . .
H3 H 0.645031 0.248337 0.732609 0.024 Uiso 1 1 calc R . . . .
C5 C 0.3242(2) 0.0771(2) 0.8986(2) 0.0194(4) Uani 1 1 d . . . . .
H5 H 0.236220 0.051592 0.982227 0.023 Uiso 1 1 calc R . . . .
C10 C 0.4393(2) 0.5344(2) 0.7970(2) 0.0207(4) Uani 1 1 d . . . . .
H10 H 0.363288 0.469450 0.831876 0.025 Uiso 1 1 calc R . . . .
C2 C 0.5778(2) 0.1458(2) 0.6523(2) 0.0198(4) Uani 1 1 d . . . . .
H2 H 0.665707 0.168636 0.568799 0.024 Uiso 1 1 calc R . . . .
C11 C 0.4249(2) 0.6765(2) 0.7077(2) 0.0211(4) Uani 1 1 d . . . . .
H11 H 0.336859 0.704901 0.684888 0.025 Uiso 1 1 calc R . . . .
C1 C 0.8711(3) 0.0171(3) 0.3696(2) 0.0261(5) Uani 1 1 d . . . . .
Se1A Se 1.0681(5) 0.0729(6) 0.2639(5) 0.0794(16) Uani 0.15 1 d . . . . .
Se1B Se 1.0526(6) -0.0643(7) 0.3088(7) 0.0464(15) Uani 0.1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N3 2.2380(16) 1_545 ?
Fe1 N3 2.2380(16) 2_666 ?
Fe1 N2 2.2387(15) . ?
Fe1 N2 2.2387(15) 2_656 ?
Fe1 N1 2.1107(17) 2_656 ?
Fe1 N1 2.1107(17) . ?
Se1 C1 1.806(2) . ?
Se1 Se1A 0.761(6) . ?
Se1 Se1B 0.641(6) . ?
S1 S2 2.0305(7) . ?
S1 C4 1.7823(19) . ?
S2 C9 1.776(2) . ?
N3 C7 1.346(3) . ?
N3 C11 1.342(3) . ?
N2 C6 1.351(3) . ?
N2 C2 1.342(3) . ?
N1 C1 1.149(3) . ?
C9 C8 1.391(3) . ?
C9 C10 1.383(3) . ?
C4 C3 1.386(3) . ?
C4 C5 1.393(3) . ?
C6 H6 0.9300 . ?
C6 C5 1.384(3) . ?
C8 H8 0.9300 . ?
C8 C7 1.384(3) . ?
C7 H7 0.9300 . ?
C3 H3 0.9300 . ?
C3 C2 1.380(3) . ?
C5 H5 0.9300 . ?
C10 H10 0.9300 . ?
C10 C11 1.385(3) . ?
C2 H2 0.9300 . ?
C11 H11 0.9300 . ?
C1 Se1A 1.800(5) . ?
C1 Se1B 1.794(6) . ?
Se1A Se1B 1.318(9) . ?

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 180.0 2_666 1_545 ?
N3 Fe1 N2 90.77(6) 1_545 2_656 ?
N3 Fe1 N2 90.77(6) 2_666 . ?
N3 Fe1 N2 89.23(6) 1_545 . ?
N3 Fe1 N2 89.23(6) 2_666 2_656 ?
N2 Fe1 N2 180.0 2_656 . ?
N1 Fe1 N3 90.68(6) 2_656 1_545 ?
N1 Fe1 N3 89.32(6) . 1_545 ?
N1 Fe1 N3 89.32(6) 2_656 2_666 ?
N1 Fe1 N3 90.68(6) . 2_666 ?
N1 Fe1 N2 88.75(6) . 2_656 ?
N1 Fe1 N2 91.25(6) . . ?
N1 Fe1 N2 91.25(6) 2_656 2_656 ?
N1 Fe1 N2 88.75(6) 2_656 . ?
N1 Fe1 N1 180.0 . 2_656 ?
Se1A Se1 C1 77.4(4) . . ?
Se1B Se1 C1 78.7(6) . . ?
Se1B Se1 Se1A 139.9(9) . . ?
C4 S1 S2 104.08(7) . . ?
C9 S2 S1 104.25(7) . . ?
C7 N3 Fe1 123.04(13) . 1_565 ?
C11 N3 Fe1 120.41(13) . 1_565 ?
C11 N3 C7 116.52(18) . . ?
C6 N2 Fe1 123.09(13) . . ?
C2 N2 Fe1 120.45(13) . . ?
C2 N2 C6 116.46(17) . . ?
C1 N1 Fe1 165.07(18) . . ?
C8 C9 S2 117.25(15) . . ?
C10 C9 S2 124.45(15) . . ?
C10 C9 C8 118.30(18) . . ?
C3 C4 S1 124.41(16) . . ?
C3 C4 C5 118.50(17) . . ?
C5 C4 S1 117.09(15) . . ?
N2 C6 H6 118.2 . . ?
N2 C6 C5 123.50(19) . . ?
C5 C6 H6 118.2 . . ?
C9 C8 H8 120.6 . . ?
C7 C8 C9 118.79(19) . . ?
C7 C8 H8 120.6 . . ?
N3 C7 C8 123.69(19) . . ?
N3 C7 H7 118.2 . . ?
C8 C7 H7 118.2 . . ?
C4 C3 H3 120.7 . . ?
C2 C3 C4 118.68(19) . . ?
C2 C3 H3 120.7 . . ?
C4 C5 H5 120.6 . . ?
C6 C5 C4 118.72(18) . . ?
C6 C5 H5 120.6 . . ?
C9 C10 H10 120.5 . . ?
C9 C10 C11 118.97(19) . . ?
C11 C10 H10 120.5 . . ?
N2 C2 C3 124.12(19) . . ?
N2 C2 H2 117.9 . . ?
C3 C2 H2 117.9 . . ?
N3 C11 C10 123.73(19) . . ?
N3 C11 H11 118.1 . . ?
C10 C11 H11 118.1 . . ?
N1 C1 Se1 178.3(2) . . ?
N1 C1 Se1A 157.3(3) . . ?
N1 C1 Se1B 158.1(3) . . ?
Se1A C1 Se1 24.36(18) . . ?
Se1B C1 Se1 20.52(18) . . ?
Se1B C1 Se1A 43.0(3) . . ?
Se1 Se1A C1 78.3(4) . . ?
Se1 Se1A Se1B 18.3(4) . . ?
Se1B Se1A C1 68.3(3) . . ?
Se1 Se1B C1 80.7(6) . . ?
Se1 Se1B Se1A 21.8(5) . . ?
Se1A Se1B C1 68.7(3) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.295 -0.007 0.892 331.0 76.5 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 5.519
_oxdiff_exptl_absorpt_empirical_full_min 0.617
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_293K
_database_code_depnum_ccdc_archive 'CCDC 1890527'
loop_
_audit_author_name
_audit_author_address
'Xiaopeng Sun'
;Beijing Institute of Technology
China
;
_audit_update_record             
;
2019-01-12 deposited with the CCDC.	2019-05-23 downloaded from the CCDC.
;
_audit_creation_date             2018-11-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C14 H8 Fe0.5 N5 S2), C10 H9 N2 S2'
_chemical_formula_sum            'C38 H26 Fe N12 S6'
_chemical_formula_weight         898.92
_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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 1 2/n 1'
_space_group_name_Hall           '-P 2yac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'

_cell_length_a                   21.0065(17)
_cell_length_b                   10.6693(4)
_cell_length_c                   21.1500(19)
_cell_angle_alpha                90
_cell_angle_beta                 119.661(11)
_cell_angle_gamma                90
_cell_volume                     4119.1(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7168
_cell_measurement_temperature    292.97(10)
_cell_measurement_theta_max      29.4120
_cell_measurement_theta_min      3.8480
_shelx_estimated_absorpt_T_max   0.870
_shelx_estimated_absorpt_T_min   0.870
_exptl_absorpt_coefficient_mu    0.716
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66095
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1840
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0593
_diffrn_reflns_av_unetI/netI     0.0479
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            31239
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.508
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      292.97(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -60.00 -33.90   0.15   23.00    --    0.00 -41.00  77.00  174
  2  ω     15.00  41.10   0.15   23.00    --    0.00  41.00-130.00  174
  3  ω    -61.00 -13.90   0.15   23.00    --    0.00 -82.00  30.00  314
  4  ω     -3.00  29.10   0.15   23.00    --    0.00 -82.00  30.00  214
  5  ω     -4.00  22.10   0.15   23.00    --    0.00 -82.00  90.00  174
  6  ω     -5.00  20.05   0.15   23.00    --    0.00  38.00 120.00  167
  7  ω    -21.00  30.00   0.15   23.00    --    0.00 -82.00 120.00  340
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0386421000
_diffrn_orient_matrix_UB_12      -0.0067602000
_diffrn_orient_matrix_UB_13      0.0198375000
_diffrn_orient_matrix_UB_21      -0.0041117000
_diffrn_orient_matrix_UB_22      -0.0649796000
_diffrn_orient_matrix_UB_23      0.0041058000
_diffrn_orient_matrix_UB_31      0.0001930000
_diffrn_orient_matrix_UB_32      -0.0122549000
_diffrn_orient_matrix_UB_33      -0.0328731000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6833
_reflns_number_total             8286
_reflns_odcompleteness_completeness 98.79
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.993
_refine_diff_density_min         -0.697
_refine_diff_density_rms         0.118
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     515
_refine_ls_number_reflns         8286
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1193
_refine_ls_R_factor_gt           0.1065
_refine_ls_restrained_S_all      1.136
_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)+(0.1079P)²+23.2688P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2842
_refine_ls_wR_factor_ref         0.2916
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C6(H6), C7(H7), C9(H9), C10(H10), C19(H19), C20(H20), C5(H5), C4(H4),
 C2(H2), C12(H12), C17(H17), C15(H15), C11(H11), C14(H14), C16(H16), C26(H26),
 N8(H8), C27(H27), C24(H24), C22(H22), C29(H29), C21(H21), C25(H25), C30(H30)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
Fe1 Fe 0.250000 0.16366(11) 0.250000 0.0346(3) Uani 1 2 d S T P . .
Fe2 Fe 0.750000 1.15180(11) 0.250000 0.0376(3) Uani 1 2 d S T P . .
S2 S 0.48029(11) 0.72571(17) 0.47721(10) 0.0553(5) Uani 1 1 d . . . . .
S1 S 0.50852(10) 0.60496(17) 0.42149(12) 0.0558(5) Uani 1 1 d . . . . .
S4 S 0.58717(13) 0.59346(17) -0.01306(10) 0.0559(5) Uani 1 1 d . . . . .
S3 S 0.52911(11) 0.71271(17) 0.01353(11) 0.0554(5) Uani 1 1 d . . . . .
S5 S 0.3729(2) 0.3681(5) 0.7219(2) 0.1344(17) Uani 1 1 d . . . . .
S6 S 0.4558(3) 0.2561(5) 0.7897(2) 0.1376(18) Uani 1 1 d . . . . .
N1 N 0.3315(3) 0.3079(5) 0.3131(3) 0.0428(12) Uani 1 1 d . . . . .
N5 N 0.2051(3) 0.1556(6) 0.3219(3) 0.0460(13) Uani 1 1 d . . . . .
N3 N 0.6823(3) 1.0076(5) 0.1703(3) 0.0407(12) Uani 1 1 d . . . . .
N2 N 0.3274(3) 1.0197(5) 0.3199(3) 0.0384(11) Uani 1 1 d . . . . .
C3 C 0.4367(3) 0.4931(6) 0.3818(4) 0.0418(14) Uani 1 1 d . . . . .
N4 N 0.6886(3) 0.2931(5) 0.1632(3) 0.0433(12) Uani 1 1 d . . . . .
C1 C 0.3976(4) 0.2985(7) 0.3185(4) 0.0490(16) Uani 1 1 d . . . . .
H1 H 0.407793 0.228366 0.298861 0.059 Uiso 1 1 calc R . . . .
C6 C 0.3417(4) 0.9176(6) 0.2937(3) 0.0413(14) Uani 1 1 d . . . . .
H6 H 0.319844 0.908834 0.243505 0.050 Uiso 1 1 calc R . . . .
C7 C 0.3882(4) 0.8218(6) 0.3381(4) 0.0448(15) Uani 1 1 d . . . . .
H7 H 0.396573 0.750674 0.317758 0.054 Uiso 1 1 calc R . . . .
C31 C 0.1731(4) 0.1349(7) 0.3518(4) 0.0480(16) Uani 1 1 d . . . . .
C8 C 0.4211(3) 0.8359(6) 0.4121(4) 0.0411(14) Uani 1 1 d . . . . .
C18 C 0.6243(4) 0.4809(6) 0.0578(3) 0.0424(14) Uani 1 1 d . . . . .
C9 C 0.4068(4) 0.9433(6) 0.4403(4) 0.0454(15) Uani 1 1 d . . . . .
H9 H 0.428184 0.954895 0.490289 0.055 Uiso 1 1 calc R . . . .
C10 C 0.3603(4) 1.0322(6) 0.3925(3) 0.0437(15) Uani 1 1 d . . . . .
H10 H 0.351362 1.104371 0.411493 0.052 Uiso 1 1 calc R . . . .
C13 C 0.5935(4) 0.8257(6) 0.0727(3) 0.0404(14) Uani 1 1 d . . . . .
C19 C 0.6559(4) 0.3753(7) 0.0456(4) 0.0444(15) Uani 1 1 d . . . . .
H19 H 0.655906 0.365751 0.001925 0.053 Uiso 1 1 calc R . . . .
C20 C 0.6866(4) 0.2862(6) 0.0986(4) 0.0449(15) Uani 1 1 d . . . . .
H20 H 0.707532 0.216449 0.089601 0.054 Uiso 1 1 calc R . . . .
N6 N 0.6734(3) 1.1546(6) 0.2877(3) 0.0490(14) Uani 1 1 d . . . . .
C5 C 0.3182(4) 0.4046(7) 0.3437(4) 0.0484(16) Uani 1 1 d . . . . .
H5 H 0.273199 0.408761 0.342134 0.058 Uiso 1 1 calc R . . . .
C4 C 0.3695(4) 0.5024(6) 0.3788(4) 0.0497(16) Uani 1 1 d . . . . .
H4 H 0.358400 0.570394 0.399161 0.060 Uiso 1 1 calc R . . . .
C2 C 0.4513(4) 0.3887(6) 0.3519(4) 0.0472(15) Uani 1 1 d . . . . .
H2 H 0.496516 0.379656 0.354263 0.057 Uiso 1 1 calc R . . . .
C12 C 0.5625(4) 0.9307(7) 0.0879(4) 0.0469(15) Uani 1 1 d . . . . .
H12 H 0.511925 0.940926 0.065319 0.056 Uiso 1 1 calc R . . . .
C17 C 0.6234(4) 0.4869(6) 0.1228(4) 0.0514(17) Uani 1 1 d . . . . .
H17 H 0.600338 0.553256 0.131906 0.062 Uiso 1 1 calc R . . . .
C15 C 0.7108(4) 0.9084(6) 0.1540(4) 0.0459(15) Uani 1 1 d . . . . .
H15 H 0.761445 0.901830 0.175571 0.055 Uiso 1 1 calc R . . . .
C11 C 0.6086(4) 1.0164(6) 0.1363(4) 0.0450(15) Uani 1 1 d . . . . .
H11 H 0.588194 1.085261 0.146714 0.054 Uiso 1 1 calc R . . . .
C14 C 0.6680(4) 0.8160(6) 0.1067(4) 0.0480(16) Uani 1 1 d . . . . .
H14 H 0.689675 0.747251 0.097885 0.058 Uiso 1 1 calc R . . . .
C35 C 0.6429(4) 1.1559(8) 0.3207(4) 0.0536(18) Uani 1 1 d . . . . .
C37 C 0.5438(6) 1.0953(10) 0.3404(8) 0.089(3) Uani 1 1 d . . . . .
C32 C 0.1308(5) 0.1124(8) 0.3856(5) 0.062(2) Uani 1 1 d . . . . .
C16 C 0.6563(5) 0.3962(7) 0.1727(4) 0.0531(18) Uani 1 1 d . . . . .
H16 H 0.656857 0.404427 0.216767 0.064 Uiso 1 1 calc R . . . .
C33 C 0.0615(7) 0.1731(11) 0.3567(6) 0.084(3) Uani 1 1 d . . . . .
C36 C 0.6078(5) 1.1619(9) 0.3617(6) 0.070(2) Uani 1 1 d . . . . .
C23 C 0.3512(6) 0.3242(10) 0.6339(6) 0.071(2) Uani 1 1 d . . . . .
N7 N 0.3134(9) 0.2478(19) 0.4933(8) 0.141(5) Uani 1 1 d . . . . .
C34 C 0.1543(10) 0.0277(11) 0.4435(8) 0.112(5) Uani 1 1 d . . . . .
N9 N 0.0087(6) 0.2214(14) 0.3371(7) 0.124(5) Uani 1 1 d . . . . .
C26 C 0.6143(11) 0.5071(16) 0.8268(8) 0.116(5) Uani 1 1 d . . . . .
H26 H 0.619313 0.593481 0.825273 0.139 Uiso 1 1 calc R . . . .
N8 N 0.6759(9) 0.4298(18) 0.8519(7) 0.132(5) Uani 1 1 d . . . . .
H8 H 0.718389 0.459644 0.863911 0.158 Uiso 1 1 calc R . . . .
C27 C 0.5461(9) 0.4560(13) 0.8044(7) 0.106(4) Uani 1 1 d . . . . .
H27 H 0.505018 0.507393 0.786219 0.127 Uiso 1 1 calc R . . . .
C38 C 0.6416(7) 1.2281(12) 0.4283(8) 0.089(3) Uani 1 1 d . . . . .
C24 C 0.3648(8) 0.2081(11) 0.6156(7) 0.095(4) Uani 1 1 d . . . . .
H24 H 0.385282 0.147401 0.651772 0.113 Uiso 1 1 calc R . . . .
C22 C 0.3135(7) 0.4098(15) 0.5763(10) 0.119(5) Uani 1 1 d . . . . .
H22 H 0.300535 0.489846 0.583371 0.142 Uiso 1 1 calc R . . . .
N11 N 0.4913(7) 1.0419(11) 0.3242(10) 0.142(5) Uani 1 1 d . . . . .
C28 C 0.5391(9) 0.3288(12) 0.8090(5) 0.094(4) Uani 1 1 d . . . . .
C29 C 0.5998(11) 0.2553(15) 0.8355(8) 0.118(5) Uani 1 1 d . . . . .
H29 H 0.596175 0.169082 0.839335 0.142 Uiso 1 1 calc R . . . .
N10 N 0.1751(12) -0.0402(12) 0.4919(8) 0.174(7) Uani 1 1 d . . . . .
C21 C 0.2962(7) 0.362(2) 0.5037(10) 0.133(7) Uani 1 1 d . . . . .
H21 H 0.272112 0.414585 0.463701 0.159 Uiso 1 1 calc R . . . .
C25 C 0.3501(10) 0.1772(14) 0.5482(8) 0.119(5) Uani 1 1 d . . . . .
H25 H 0.367436 0.101121 0.541274 0.142 Uiso 1 1 calc R . . . .
N12 N 0.6682(9) 1.2860(18) 0.4819(8) 0.158(6) Uani 1 1 d . . . . .
C30 C 0.6656(14) 0.309(2) 0.8564(10) 0.154(8) Uani 1 1 d . . . . .
H30 H 0.706501 0.256862 0.875098 0.185 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 2.195(6) . ?
Fe1 N1 2.195(6) 2 ?
Fe1 N5 2.151(6) . ?
Fe1 N5 2.151(6) 2 ?
Fe1 N2 2.193(5) 2_545 ?
Fe1 N2 2.193(5) 1_545 ?
Fe2 N3 2.204(5) . ?
Fe2 N3 2.204(5) 2_655 ?
Fe2 N4 2.228(5) 1_565 ?
Fe2 N4 2.228(6) 2_665 ?
Fe2 N6 2.120(6) 2_655 ?
Fe2 N6 2.120(6) . ?
S2 S1 2.023(3) . ?
S2 C8 1.769(7) . ?
S1 C3 1.776(7) . ?
S4 S3 2.025(3) . ?
S4 C18 1.772(7) . ?
S3 C13 1.782(7) . ?
S5 S6 2.012(7) . ?
S5 C23 1.749(10) . ?
S6 C28 1.768(15) . ?
N1 C1 1.341(9) . ?
N1 C5 1.319(9) . ?
N5 C31 1.148(9) . ?
N3 C15 1.343(8) . ?
N3 C11 1.349(8) . ?
N2 C6 1.322(8) . ?
N2 C10 1.343(8) . ?
C3 C4 1.384(10) . ?
C3 C2 1.390(10) . ?
N4 C20 1.348(9) . ?
N4 C16 1.359(9) . ?
C1 H1 0.9300 . ?
C1 C2 1.381(10) . ?
C6 H6 0.9300 . ?
C6 C7 1.405(9) . ?
C7 H7 0.9300 . ?
C7 C8 1.372(9) . ?
C31 C32 1.411(10) . ?
C8 C9 1.391(9) . ?
C18 C19 1.394(9) . ?
C18 C17 1.386(10) . ?
C9 H9 0.9300 . ?
C9 C10 1.377(9) . ?
C10 H10 0.9300 . ?
C13 C12 1.411(10) . ?
C13 C14 1.364(10) . ?
C19 H19 0.9300 . ?
C19 C20 1.364(10) . ?
C20 H20 0.9300 . ?
N6 C35 1.157(10) . ?
C5 H5 0.9300 . ?
C5 C4 1.418(10) . ?
C4 H4 0.9300 . ?
C2 H2 0.9300 . ?
C12 H12 0.9300 . ?
C12 C11 1.357(10) . ?
C17 H17 0.9300 . ?
C17 C16 1.344(10) . ?
C15 H15 0.9300 . ?
C15 C14 1.375(9) . ?
C11 H11 0.9300 . ?
C14 H14 0.9300 . ?
C35 C36 1.391(11) . ?
C37 C36 1.384(15) . ?
C37 N11 1.132(15) . ?
C32 C33 1.425(16) . ?
C32 C34 1.400(15) . ?
C16 H16 0.9300 . ?
C33 N9 1.102(16) . ?
C36 C38 1.414(17) . ?
C23 C24 1.369(14) . ?
C23 C22 1.410(19) . ?
N7 C21 1.32(2) . ?
N7 C25 1.27(2) . ?
C34 N10 1.149(16) . ?
C26 H26 0.9300 . ?
C26 N8 1.40(2) . ?
C26 C27 1.38(2) . ?
N8 H8 0.8600 . ?
N8 C30 1.32(2) . ?
C27 H27 0.9300 . ?
C27 C28 1.373(17) . ?
C38 N12 1.162(17) . ?
C24 H24 0.9300 . ?
C24 C25 1.341(17) . ?
C22 H22 0.9300 . ?
C22 C21 1.48(2) . ?
C28 C29 1.36(2) . ?
C29 H29 0.9300 . ?
C29 C30 1.35(3) . ?
C21 H21 0.9300 . ?
C25 H25 0.9300 . ?
C30 H30 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 90.9(3) 2 . ?
N5 Fe1 N1 88.6(2) . 2 ?
N5 Fe1 N1 88.6(2) 2 . ?
N5 Fe1 N1 94.7(2) 2 2 ?
N5 Fe1 N1 94.7(2) . . ?
N5 Fe1 N5 175.4(3) 2 . ?
N5 Fe1 N2 86.2(2) 2 2_545 ?
N5 Fe1 N2 90.6(2) . 2_545 ?
N5 Fe1 N2 86.2(2) . 1_545 ?
N5 Fe1 N2 90.6(2) 2 1_545 ?
N2 Fe1 N1 174.7(2) 2_545 . ?
N2 Fe1 N1 174.7(2) 1_545 2 ?
N2 Fe1 N1 89.2(2) 2_545 2 ?
N2 Fe1 N1 89.2(2) 1_545 . ?
N2 Fe1 N2 91.1(3) 2_545 1_545 ?
N3 Fe2 N3 91.5(3) 2_655 . ?
N3 Fe2 N4 87.2(2) 2_655 2_665 ?
N3 Fe2 N4 173.7(2) . 2_665 ?
N3 Fe2 N4 173.7(2) 2_655 1_565 ?
N3 Fe2 N4 87.2(2) . 1_565 ?
N4 Fe2 N4 94.8(3) 2_665 1_565 ?
N6 Fe2 N3 92.5(2) . 2_655 ?
N6 Fe2 N3 92.5(2) 2_655 . ?
N6 Fe2 N3 88.6(2) . . ?
N6 Fe2 N3 88.6(2) 2_655 2_655 ?
N6 Fe2 N4 85.3(2) 2_655 1_565 ?
N6 Fe2 N4 85.3(2) . 2_665 ?
N6 Fe2 N4 93.6(2) . 1_565 ?
N6 Fe2 N4 93.6(2) 2_655 2_665 ?
N6 Fe2 N6 178.4(4) 2_655 . ?
C8 S2 S1 105.4(2) . . ?
C3 S1 S2 106.1(3) . . ?
C18 S4 S3 105.3(3) . . ?
C13 S3 S4 105.5(2) . . ?
C23 S5 S6 106.1(4) . . ?
C28 S6 S5 108.2(5) . . ?
C1 N1 Fe1 117.6(5) . . ?
C5 N1 Fe1 123.8(5) . . ?
C5 N1 C1 118.6(6) . . ?
C31 N5 Fe1 167.7(6) . . ?
C15 N3 Fe2 123.1(4) . . ?
C15 N3 C11 117.3(6) . . ?
C11 N3 Fe2 119.7(4) . . ?
C6 N2 Fe1 122.7(4) . 1_565 ?
C6 N2 C10 117.7(6) . . ?
C10 N2 Fe1 119.5(4) . 1_565 ?
C4 C3 S1 125.6(5) . . ?
C4 C3 C2 119.2(6) . . ?
C2 C3 S1 115.2(5) . . ?
C20 N4 Fe2 120.9(4) . 1_545 ?
C20 N4 C16 115.3(6) . . ?
C16 N4 Fe2 123.6(5) . 1_545 ?
N1 C1 H1 118.6 . . ?
N1 C1 C2 122.7(7) . . ?
C2 C1 H1 118.6 . . ?
N2 C6 H6 118.4 . . ?
N2 C6 C7 123.2(6) . . ?
C7 C6 H6 118.4 . . ?
C6 C7 H7 120.9 . . ?
C8 C7 C6 118.2(6) . . ?
C8 C7 H7 120.9 . . ?
N5 C31 C32 177.1(9) . . ?
C7 C8 S2 125.3(5) . . ?
C7 C8 C9 119.1(6) . . ?
C9 C8 S2 115.6(5) . . ?
C19 C18 S4 116.2(5) . . ?
C17 C18 S4 126.3(5) . . ?
C17 C18 C19 117.5(6) . . ?
C8 C9 H9 120.7 . . ?
C10 C9 C8 118.5(6) . . ?
C10 C9 H9 120.7 . . ?
N2 C10 C9 123.2(6) . . ?
N2 C10 H10 118.4 . . ?
C9 C10 H10 118.4 . . ?
C12 C13 S3 114.9(5) . . ?
C14 C13 S3 126.4(5) . . ?
C14 C13 C12 118.7(6) . . ?
C18 C19 H19 120.4 . . ?
C20 C19 C18 119.1(6) . . ?
C20 C19 H19 120.4 . . ?
N4 C20 C19 124.0(6) . . ?
N4 C20 H20 118.0 . . ?
C19 C20 H20 118.0 . . ?
C35 N6 Fe2 167.5(6) . . ?
N1 C5 H5 118.6 . . ?
N1 C5 C4 122.8(6) . . ?
C4 C5 H5 118.6 . . ?
C3 C4 C5 117.7(6) . . ?
C3 C4 H4 121.2 . . ?
C5 C4 H4 121.2 . . ?
C3 C2 H2 120.6 . . ?
C1 C2 C3 118.8(7) . . ?
C1 C2 H2 120.6 . . ?
C13 C12 H12 121.0 . . ?
C11 C12 C13 117.9(6) . . ?
C11 C12 H12 121.0 . . ?
C18 C17 H17 120.3 . . ?
C16 C17 C18 119.4(6) . . ?
C16 C17 H17 120.3 . . ?
N3 C15 H15 118.7 . . ?
N3 C15 C14 122.5(6) . . ?
C14 C15 H15 118.7 . . ?
N3 C11 C12 123.9(6) . . ?
N3 C11 H11 118.1 . . ?
C12 C11 H11 118.1 . . ?
C13 C14 C15 119.7(6) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
N6 C35 C36 177.7(10) . . ?
N11 C37 C36 178.6(15) . . ?
C31 C32 C33 118.1(8) . . ?
C34 C32 C31 121.0(10) . . ?
C34 C32 C33 120.8(9) . . ?
N4 C16 H16 117.7 . . ?
C17 C16 N4 124.5(6) . . ?
C17 C16 H16 117.7 . . ?
N9 C33 C32 177.2(12) . . ?
C35 C36 C38 119.0(9) . . ?
C37 C36 C35 120.3(10) . . ?
C37 C36 C38 120.5(9) . . ?
C24 C23 S5 124.3(10) . . ?
C24 C23 C22 116.7(11) . . ?
C22 C23 S5 118.9(10) . . ?
C25 N7 C21 119.0(15) . . ?
N10 C34 C32 178(2) . . ?
N8 C26 H26 119.8 . . ?
C27 C26 H26 119.8 . . ?
C27 C26 N8 120.4(14) . . ?
C26 N8 H8 121.6 . . ?
C30 N8 C26 116.8(17) . . ?
C30 N8 H8 121.6 . . ?
C26 C27 H27 120.1 . . ?
C28 C27 C26 119.7(16) . . ?
C28 C27 H27 120.1 . . ?
N12 C38 C36 177.8(17) . . ?
C23 C24 H24 118.2 . . ?
C25 C24 C23 123.5(13) . . ?
C25 C24 H24 118.2 . . ?
C23 C22 H22 122.8 . . ?
C23 C22 C21 114.5(14) . . ?
C21 C22 H22 122.8 . . ?
C27 C28 S6 123.1(13) . . ?
C29 C28 S6 117.5(11) . . ?
C29 C28 C27 119.2(15) . . ?
C28 C29 H29 120.3 . . ?
C30 C29 C28 119.3(16) . . ?
C30 C29 H29 120.3 . . ?
N7 C21 C22 123.0(15) . . ?
N7 C21 H21 118.5 . . ?
C22 C21 H21 118.5 . . ?
N7 C25 C24 122.7(14) . . ?
N7 C25 H25 118.6 . . ?
C24 C25 H25 118.6 . . ?
N8 C30 C29 125(2) . . ?
N8 C30 H30 117.7 . . ?
C29 C30 H30 117.7 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 6.290
_oxdiff_exptl_absorpt_empirical_full_min 0.571
