# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2021

####################################################################### 
# 
# 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_B_ambient
_database_code_depnum_ccdc_archive 'CCDC 2086314'
loop_
_audit_author_name
_audit_author_address
'Hazel Sparkes'
;University of Bristol
United Kingdom
;
_audit_update_record             
;
2021-05-27 deposited with the CCDC.	2021-07-12 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT029_B_ambient           
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.576 Why?
RESPONSE: Data were measured inside a diamond anvil cell limiting access to diffraction geometries.
;
_vrf_PLAT911_B_ambient           
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600       1079 Report
RESPONSE: Relflections are compromised by not only the accessible geometries but also coincidence with reflections from the diamond crystals. These  pathological cases have been removed from the data.
;
# Added during the CSD deposition process: Thursday 27 May 2021 03:26 PM
# end Validation Reply Form

_audit_creation_date             2020-07-12
_audit_creation_method           
;
Olex2 1.2
(compiled May 29 2018 13:30:08 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H20 Fe N14 S2'
_chemical_formula_sum            'C26 H20 Fe N14 S2'
_chemical_formula_weight         648.53
_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 0.0015 0.0009 '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 0.2886 0.5448 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0030 0.0019 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.0826 0.0763 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.5739(6)
_cell_length_b                   9.6588(8)
_cell_length_c                   12.8455(9)
_cell_angle_alpha                90
_cell_angle_beta                 101.244(4)
_cell_angle_gamma                90
_cell_volume                     1408.44(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5387
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      23.45
_cell_measurement_theta_min      2.18
_shelx_estimated_absorpt_T_max   0.963
_shelx_estimated_absorpt_T_min   0.914
_exptl_absorpt_coefficient_mu    0.384
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.5661
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.0888 before and 0.0603 after correction.
The Ratio of minimum to maximum transmission is 0.7598.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orangish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.239
_exptl_crystal_size_mid          0.195
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0557
_diffrn_reflns_av_unetI/netI     0.0446
_diffrn_reflns_Laue_measured_fraction_full 0.576
_diffrn_reflns_Laue_measured_fraction_max 0.488
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            20877
_diffrn_reflns_point_group_measured_fraction_full 0.576
_diffrn_reflns_point_group_measured_fraction_max 0.488
_diffrn_reflns_theta_full        19.665
_diffrn_reflns_theta_max         23.614
_diffrn_reflns_theta_min         1.711
_diffrn_ambient_temperature      296.15
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.576
_diffrn_measured_fraction_theta_max 0.488
_diffrn_measurement_device       'Xiphos II 4-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX2 area detector'
_diffrn_measurement_method       'φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56086
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec Ag I\ms'
_diffrn_special_details          
;
Reflections giving considerably higher
 diffraction intensity in comparison to
 equivalents were inspected for coincidence
 with diamond reflections. In cases where
 this was identified these reflections were
 removed from the merged raw reflection
 intensity file before absorption correction to
 minimise the impact of diamond
 contamination and allow interframe scaling
 to somewhat account for diamond dips in
 intensity of the primary beam. Data were
 collected at ambient pressure, but inside the
 DAC.
;
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1379
_reflns_number_total             2101
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.253
_refine_diff_density_min         -0.248
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         2101
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0800
_refine_ls_R_factor_gt           0.0387
_refine_ls_restrained_S_all      1.081
_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)+(0.0506P)²+0.6402P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0924
_refine_ls_wR_factor_ref         0.1159
_refine_special_details          
;
Remaining pathological cases of poorly fitting
 reflections to the final model were removed
 from the least squares minimisation due to
 contamination of the diffraction pattern by
 not only diamond reflections, but also those
 from the pressure callibrant and diffration
 effects from the cell body.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C10(H10), C11(H11), C12(H12), C13(H13)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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 0.500000 0.500000 0.0354(2) Uani 1 2 d S T P . .
S1 S 0.47745(7) 0.70583(12) 0.14814(8) 0.0469(3) Uani 1 1 d . . . . .
N1 N 0.5091(2) 0.5854(4) 0.3491(3) 0.0501(10) Uani 1 1 d . . . . .
N2 N 0.53899(18) 0.7085(3) 0.5718(2) 0.0371(7) Uani 1 1 d . . . . .
N3 N 0.33052(18) 0.6015(3) 0.4841(2) 0.0368(8) Uani 1 1 d . . . . .
N4 N 0.21730(19) 0.5703(3) 0.4341(2) 0.0382(8) Uani 1 1 d . . . . .
N5 N 0.22562(18) 0.7877(3) 0.4871(2) 0.0321(7) Uani 1 1 d . . . . .
N6 N 0.1950(2) 0.9218(4) 0.5142(3) 0.0456(9) Uani 1 1 d . . . . .
H6A H 0.149(3) 0.896(5) 0.557(3) 0.055 Uiso 1 1 d R . . . .
H6B H 0.163(3) 0.972(5) 0.461(4) 0.055 Uiso 1 1 d R . . . .
N7 N -0.0050(2) 0.8244(4) 0.3562(3) 0.0435(9) Uani 1 1 d . . . . .
C1 C 0.4956(2) 0.6356(4) 0.2662(3) 0.0369(9) Uani 1 1 d . . . . .
C2 C 0.6463(2) 0.7552(5) 0.6180(3) 0.0476(12) Uani 1 1 d . . . . .
H2 H 0.711039 0.697828 0.619000 0.057 Uiso 1 1 calc R . . . .
C3 C 0.6645(3) 0.8837(5) 0.6637(3) 0.0521(13) Uani 1 1 d . . . . .
H3 H 0.739782 0.911806 0.696029 0.063 Uiso 1 1 calc R . . . .
C4 C 0.5703(3) 0.9697(4) 0.6612(3) 0.0489(11) Uani 1 1 d . . . . .
H4 H 0.580506 1.057329 0.691651 0.059 Uiso 1 1 calc R . . . .
C5 C 0.4587(3) 0.9239(4) 0.6121(3) 0.0423(10) Uani 1 1 d . . . . .
H5 H 0.393302 0.980879 0.609070 0.051 Uiso 1 1 calc R . . . .
C6 C 0.4464(2) 0.7943(4) 0.5685(3) 0.0325(9) Uani 1 1 d . . . . .
C7 C 0.3352(2) 0.7297(4) 0.5150(3) 0.0315(8) Uani 1 1 d . . . . .
C8 C 0.1557(2) 0.6829(4) 0.4363(3) 0.0318(8) Uani 1 1 d . . . . .
C9 C 0.0291(2) 0.6989(4) 0.3903(3) 0.0352(9) Uani 1 1 d . . . . .
C10 C -0.1198(3) 0.8428(5) 0.3160(3) 0.0521(11) Uani 1 1 d . . . . .
H10 H -0.145406 0.929931 0.290505 0.062 Uiso 1 1 calc R . . . .
C11 C -0.2016(3) 0.7380(5) 0.3108(3) 0.0543(13) Uani 1 1 d . . . . .
H11 H -0.280850 0.754734 0.283700 0.065 Uiso 1 1 calc R . . . .
C12 C -0.1642(3) 0.6093(5) 0.3460(3) 0.0586(13) Uani 1 1 d . . . . .
H12 H -0.218094 0.537582 0.344496 0.070 Uiso 1 1 calc R . . . .
C13 C -0.0455(3) 0.5862(4) 0.3838(3) 0.0450(10) Uani 1 1 d . . . . .
H13 H -0.017003 0.498295 0.404150 0.054 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 2.129(3) 3_666 ?
Fe1 N1 2.129(3) . ?
Fe1 N2 2.224(3) . ?
Fe1 N2 2.224(3) 3_666 ?
Fe1 N3 2.166(2) 3_666 ?
Fe1 N3 2.166(2) . ?
S1 C1 1.638(4) . ?
N1 C1 1.152(4) . ?
N2 C2 1.346(4) . ?
N2 C6 1.349(4) . ?
N3 N4 1.375(3) . ?
N3 C7 1.299(5) . ?
N4 C8 1.304(4) . ?
N5 N6 1.405(5) . ?
N5 C7 1.369(4) . ?
N5 C8 1.379(4) . ?
N6 H6A 0.87(4) . ?
N6 H6B 0.86(4) . ?
N7 C9 1.323(5) . ?
N7 C10 1.341(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.372(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.365(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.395(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.367(5) . ?
C6 C7 1.474(4) . ?
C8 C9 1.477(4) . ?
C9 C13 1.381(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.378(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.364(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.383(4) . ?
C13 H13 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Fe1 N1 180.0 3_666 . ?
N1 Fe1 N2 90.88(13) . 3_666 ?
N1 Fe1 N2 89.12(13) 3_666 3_666 ?
N1 Fe1 N2 89.12(13) . . ?
N1 Fe1 N2 90.88(13) 3_666 . ?
N1 Fe1 N3 86.76(11) 3_666 3_666 ?
N1 Fe1 N3 86.76(11) . . ?
N1 Fe1 N3 93.24(11) . 3_666 ?
N1 Fe1 N3 93.24(11) 3_666 . ?
N2 Fe1 N2 180.00(7) 3_666 . ?
N3 Fe1 N2 74.72(10) 3_666 3_666 ?
N3 Fe1 N2 105.28(10) 3_666 . ?
N3 Fe1 N2 105.28(10) . 3_666 ?
N3 Fe1 N2 74.72(10) . . ?
N3 Fe1 N3 180.00(15) 3_666 . ?
C1 N1 Fe1 169.3(3) . . ?
C2 N2 Fe1 125.6(2) . . ?
C2 N2 C6 117.8(3) . . ?
C6 N2 Fe1 116.63(19) . . ?
N4 N3 Fe1 135.1(2) . . ?
C7 N3 Fe1 114.79(18) . . ?
C7 N3 N4 109.3(2) . . ?
C8 N4 N3 106.4(3) . . ?
C7 N5 N6 125.3(3) . . ?
C7 N5 C8 104.6(3) . . ?
C8 N5 N6 129.9(2) . . ?
N5 N6 H6A 96(3) . . ?
N5 N6 H6B 115(4) . . ?
H6A N6 H6B 115(4) . . ?
C9 N7 C10 117.3(3) . . ?
N1 C1 S1 179.4(4) . . ?
N2 C2 H2 118.5 . . ?
N2 C2 C3 122.9(3) . . ?
C3 C2 H2 118.5 . . ?
C2 C3 H3 120.5 . . ?
C4 C3 C2 119.1(3) . . ?
C4 C3 H3 120.5 . . ?
C3 C4 H4 120.6 . . ?
C3 C4 C5 118.8(4) . . ?
C5 C4 H4 120.6 . . ?
C4 C5 H5 120.4 . . ?
C6 C5 C4 119.2(3) . . ?
C6 C5 H5 120.4 . . ?
N2 C6 C5 122.1(3) . . ?
N2 C6 C7 111.7(3) . . ?
C5 C6 C7 126.2(3) . . ?
N3 C7 N5 109.2(3) . . ?
N3 C7 C6 121.8(3) . . ?
N5 C7 C6 129.0(3) . . ?
N4 C8 N5 110.5(2) . . ?
N4 C8 C9 125.6(3) . . ?
N5 C8 C9 123.9(3) . . ?
N7 C9 C8 115.9(3) . . ?
N7 C9 C13 124.0(3) . . ?
C13 C9 C8 120.1(3) . . ?
N7 C10 H10 118.6 . . ?
N7 C10 C11 122.7(4) . . ?
C11 C10 H10 118.6 . . ?
C10 C11 H11 120.6 . . ?
C12 C11 C10 118.9(3) . . ?
C12 C11 H11 120.6 . . ?
C11 C12 H12 120.3 . . ?
C11 C12 C13 119.5(4) . . ?
C13 C12 H12 120.3 . . ?
C9 C13 C12 117.4(4) . . ?
C9 C13 H13 121.3 . . ?
C12 C13 H13 121.3 . . ?

_olex2_exptl_crystal_mounting_method 
'Crystal was mounted inside a Diamond Anvil Cell'
_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT029_13hm126_0m_mp       
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.576 Why?  
RESPONSE: Data were measured inside a diamond anvil cell limiting access
to diffraction geometries
;
_vrf_PLAT911_13hm126_0m_mp       
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600       1079 Report
RESPONSE: Relflections are compromised by not only the accessible geometries
but also coincidence with reflections from the diamond crystals. These 
pathological cases have been removed from the data.
;
####################################################################### 
# 
# 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_polyd_ambstart
_database_code_depnum_ccdc_archive 'CCDC 2086320'
loop_
_audit_author_name
_audit_author_address
'Hazel Sparkes'
;University of Bristol
United Kingdom
;
_audit_update_record             
;
2021-05-27 deposited with the CCDC.	2021-07-12 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT029_polyd_ambstart      
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.563 Why?
RESPONSE: The data, although at ambient pressure, were  collected with the sample contained in a diamond anvil  cell, limiting the accessible reflections.
;
_vrf_PLAT088_polyd_ambstart      
;
PROBLEM: Poor Data / Parameter Ratio ....................       6.96 Note
RESPONSE: Data were collected within a diamond anvil cell.
;
_vrf_PLAT911_polyd_ambstart      
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.595       2004 Report
RESPONSE: Relflections are compromised by not only the accessible geometries but also coincidence with reflections from the diamond crystals. These  pathological cases have been removed from the data
;
# Added during the CSD deposition process: Thursday 27 May 2021 03:26 PM
# end Validation Reply Form

_audit_creation_date             2021-03-18
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C13 H10 Fe0.5 N7 S)'
_chemical_formula_sum            'C26 H20 Fe N14 S2'
_chemical_formula_weight         648.53
_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 0.0013 0.0009 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0030 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.0831 0.0770 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.2928 0.5488 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.777(2)
_cell_length_b                   15.859(5)
_cell_length_c                   17.450(5)
_cell_angle_alpha                90
_cell_angle_beta                 106.734(12)
_cell_angle_gamma                90
_cell_volume                     2856.2(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6826
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      19.43
_cell_measurement_theta_min      2.92
_shelx_estimated_absorpt_T_max   0.956
_shelx_estimated_absorpt_T_min   0.935
_exptl_absorpt_coefficient_mu    0.376
_exptl_absorpt_correction_T_max  0.7444
_exptl_absorpt_correction_T_min  0.6197
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0806 before and 0.0627 after correction.
The Ratio of minimum to maximum transmission is 0.8325.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0610
_diffrn_reflns_av_unetI/netI     0.0428
_diffrn_reflns_Laue_measured_fraction_full 0.563
_diffrn_reflns_Laue_measured_fraction_max 0.563
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            24875
_diffrn_reflns_point_group_measured_fraction_full 0.563
_diffrn_reflns_point_group_measured_fraction_max 0.563
_diffrn_reflns_theta_full        19.497
_diffrn_reflns_theta_max         19.497
_diffrn_reflns_theta_min         1.397
_diffrn_ambient_temperature      296.15
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.563
_diffrn_measured_fraction_theta_max 0.563
_diffrn_measurement_device       'four-circle Huber diffractometer'
_diffrn_measurement_device_type  'Bruker APEX2 area detector'
_diffrn_measurement_method       'φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56086
_diffrn_source                   'microfocus sealed X-ray tube Ag'
_diffrn_source_current           0.6
_diffrn_source_power             0.03
_diffrn_source_type              'Incoatec I\ms Ag'
_diffrn_source_voltage           50.0
_diffrn_special_details          
;
Data collection inside a diamond anvil cell at ambient
pressure
;
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2096
_reflns_number_total             2832
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XS  (Sheldrick, 2008)'
_refine_diff_density_max         0.230
_refine_diff_density_min         -0.281
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         2832
_refine_ls_number_restraints     350
_refine_ls_R_factor_all          0.0700
_refine_ls_R_factor_gt           0.0455
_refine_ls_restrained_S_all      1.003
_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)+(0.0661P)²+3.4119P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1204
_refine_ls_wR_factor_ref         0.1354
_refine_special_details          
;
There is a minor disorder in the NCS ligand with the S
 atom being refined across 2 positions with equivalent
 displacement parameters
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(S2A) = Uanis(S2)
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(S2A)=1-FVAR(1)
 Sof(S2)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C15(H15), C16(H16), C17(H17), C18(H18),
 C23(H23), C24(H24), C25(H25), C26(H26), C13(H13), C12(H12), C10(H10), C11(H11)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.000000 0.500000 0.000000 0.0332(3) Uani 1 2 d S . P . .
Fe2 Fe 0.000000 0.500000 0.500000 0.0338(3) Uani 1 2 d S . P . .
S1 S -0.16746(12) 0.43204(10) 0.22338(9) 0.0486(4) Uani 1 1 d . . . . .
S2 S 0.4408(4) 0.5564(7) 0.6715(4) 0.0634(17) Uani 0.77(2) 1 d . . P A 1
N1 N -0.0535(4) 0.4632(3) 0.1028(3) 0.0504(13) Uani 1 1 d . . . . .
N2 N 0.1307(3) 0.5975(3) 0.0706(3) 0.0357(11) Uani 1 1 d . . . . .
N3 N 0.1862(4) 0.4399(3) 0.0422(3) 0.0411(12) Uani 1 1 d . . . . .
N4 N 0.2350(4) 0.3652(3) 0.0246(3) 0.0432(12) Uani 1 1 d . . . . .
N5 N 0.3947(3) 0.4497(3) 0.0843(3) 0.0389(12) Uani 1 1 d . . . . .
N6 N 0.5199(4) 0.4841(4) 0.1205(4) 0.0565(16) Uani 1 1 d . . . . .
H6A H 0.532(6) 0.473(4) 0.171(4) 0.068 Uiso 1 1 d . U . . .
H6B H 0.565(5) 0.454(5) 0.100(4) 0.068 Uiso 1 1 d . U . . .
N8 N 0.1910(4) 0.5263(3) 0.5734(3) 0.0486(12) Uani 1 1 d . . . . .
N9 N 0.0159(4) 0.6017(3) 0.4193(3) 0.0365(11) Uani 1 1 d . . . . .
N10 N 0.0850(4) 0.4410(3) 0.4154(3) 0.0375(11) Uani 1 1 d . . . . .
N11 N 0.1274(4) 0.3638(3) 0.4027(3) 0.0385(11) Uani 1 1 d . . . . .
N12 N 0.1720(3) 0.4519(3) 0.3183(3) 0.0335(11) Uani 1 1 d . . . . .
N13 N 0.2137(5) 0.4901(3) 0.2568(3) 0.0506(16) Uani 1 1 d . . . . .
H13A H 0.157(6) 0.482(4) 0.218(4) 0.061 Uiso 1 1 d . U . . .
H13B H 0.288(5) 0.469(4) 0.267(4) 0.061 Uiso 1 1 d . U . . .
N14 N 0.2918(4) 0.3179(3) 0.2542(3) 0.0448(12) Uani 1 1 d . . . . .
C1 C -0.1014(4) 0.4497(4) 0.1526(3) 0.0345(13) Uani 1 1 d . . . . .
C2 C 0.0965(5) 0.6740(4) 0.0875(3) 0.0431(14) Uani 1 1 d . . . . .
H2 H 0.009332 0.688528 0.069423 0.052 Uiso 1 1 calc R U . . .
C3 C 0.1813(6) 0.7327(4) 0.1295(4) 0.0579(17) Uani 1 1 d . . . . .
H3 H 0.152921 0.785924 0.139309 0.070 Uiso 1 1 calc R U . . .
C4 C 0.3104(6) 0.7111(5) 0.1572(4) 0.065(2) Uani 1 1 d . . . . .
H4 H 0.370836 0.749499 0.186459 0.078 Uiso 1 1 calc R U . . .
C5 C 0.3483(5) 0.6329(4) 0.1413(4) 0.0556(18) Uani 1 1 d . . . . .
H5 H 0.435222 0.617636 0.159228 0.067 Uiso 1 1 calc R U . . .
C6 C 0.2580(4) 0.5767(4) 0.0986(3) 0.0361(13) Uani 1 1 d . . . . .
C7 C 0.2817(4) 0.4911(3) 0.0762(3) 0.0332(13) Uani 1 1 d . . . . .
C8 C 0.3628(4) 0.3722(4) 0.0512(3) 0.0382(14) Uani 1 1 d . . . . .
C14 C 0.2948(5) 0.5348(4) 0.6135(4) 0.0440(14) Uani 1 1 d . . . . .
C15 C -0.0239(5) 0.6796(4) 0.4241(4) 0.0432(14) Uani 1 1 d . . . . .
H15 H -0.064150 0.692388 0.463210 0.052 Uiso 1 1 calc R U . . .
C16 C -0.0080(5) 0.7430(4) 0.3733(4) 0.0485(15) Uani 1 1 d . . . . .
H16 H -0.036894 0.797543 0.377866 0.058 Uiso 1 1 calc R U . . .
C17 C 0.0512(5) 0.7233(4) 0.3165(4) 0.0523(15) Uani 1 1 d . . . . .
H17 H 0.063417 0.764895 0.281859 0.063 Uiso 1 1 calc R U . . .
C18 C 0.0922(5) 0.6442(4) 0.3100(4) 0.0457(15) Uani 1 1 d . . . . .
H18 H 0.132080 0.630940 0.270815 0.055 Uiso 1 1 calc R U . . .
C19 C 0.0742(4) 0.5818(4) 0.3631(3) 0.0351(13) Uani 1 1 d . . . . .
C20 C 0.1118(4) 0.4965(4) 0.3652(3) 0.0314(12) Uani 1 1 d . . . . .
C21 C 0.1806(4) 0.3715(4) 0.3442(3) 0.0328(13) Uani 1 1 d . . . . .
C22 C 0.2344(4) 0.3001(4) 0.3105(3) 0.0351(13) Uani 1 1 d . . . . .
C23 C 0.3377(6) 0.2515(5) 0.2226(4) 0.064(2) Uani 1 1 d . . . . .
H23 H 0.378956 0.261974 0.183526 0.077 Uiso 1 1 calc R U . . .
C24 C 0.3274(6) 0.1707(5) 0.2441(4) 0.0632(18) Uani 1 1 d . . . . .
H24 H 0.358973 0.127142 0.219278 0.076 Uiso 1 1 calc R U . . .
C25 C 0.2702(5) 0.1536(5) 0.3027(4) 0.0597(18) Uani 1 1 d . . . . .
H25 H 0.262363 0.098442 0.318851 0.072 Uiso 1 1 calc R U . . .
C26 C 0.2244(5) 0.2201(4) 0.3371(4) 0.0471(16) Uani 1 1 d . . . . .
H26 H 0.186959 0.210750 0.378122 0.057 Uiso 1 1 calc R U . . .
N7 N 0.5729(4) 0.3325(4) 0.0469(3) 0.0581(15) Uani 1 1 d . . . . .
C9 C 0.4534(5) 0.3064(4) 0.0426(3) 0.0464(15) Uani 1 1 d . . . . .
C13 C 0.4126(6) 0.2244(5) 0.0289(4) 0.0605(19) Uani 1 1 d . . . . .
H13 H 0.328233 0.209113 0.026469 0.073 Uiso 1 1 calc R U . . .
C12 C 0.5011(7) 0.1647(6) 0.0188(5) 0.080(2) Uani 1 1 d . . . . .
H12 H 0.477529 0.108417 0.009559 0.096 Uiso 1 1 calc R U . . .
C10 C 0.6548(6) 0.2733(6) 0.0369(4) 0.074(2) Uani 1 1 d . . . . .
H10 H 0.738915 0.289773 0.039953 0.089 Uiso 1 1 calc R U . . .
C11 C 0.6237(7) 0.1908(6) 0.0227(5) 0.084(3) Uani 1 1 d . . . . .
H11 H 0.684861 0.152547 0.015734 0.101 Uiso 1 1 calc R U . . .
S2A S 0.4501(14) 0.5226(17) 0.6580(12) 0.0634(17) Uani 0.23(2) 1 d . . P A 2


_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 2.118(5) 3_565 ?
Fe1 N1 2.118(5) . ?
Fe1 N2 2.212(4) . ?
Fe1 N2 2.212(4) 3_565 ?
Fe1 N3 2.150(4) 3_565 ?
Fe1 N3 2.150(4) . ?
Fe2 N8 2.129(5) 3_566 ?
Fe2 N8 2.129(5) . ?
Fe2 N9 2.180(5) . ?
Fe2 N9 2.180(5) 3_566 ?
Fe2 N10 2.161(4) 3_566 ?
Fe2 N10 2.161(4) . ?
S1 C1 1.618(5) . ?
S2 C14 1.643(7) . ?
N1 C1 1.151(6) . ?
N2 C2 1.325(7) . ?
N2 C6 1.359(6) . ?
N3 N4 1.367(6) . ?
N3 C7 1.312(6) . ?
N4 C8 1.326(6) . ?
N5 N6 1.423(6) . ?
N5 C7 1.355(6) . ?
N5 C8 1.359(7) . ?
N6 H6A 0.87(7) . ?
N6 H6B 0.83(6) . ?
N8 C14 1.144(7) . ?
N9 C15 1.318(7) . ?
N9 C19 1.345(6) . ?
N10 N11 1.347(6) . ?
N10 C20 1.331(7) . ?
N11 C21 1.312(6) . ?
N12 N13 1.415(6) . ?
N12 C20 1.378(7) . ?
N12 C21 1.348(7) . ?
N13 H13A 0.78(7) . ?
N13 H13B 0.84(5) . ?
N14 C22 1.332(6) . ?
N14 C23 1.348(8) . ?
C2 H2 0.9300 . ?
C2 C3 1.362(8) . ?
C3 H3 0.9300 . ?
C3 C4 1.378(9) . ?
C4 H4 0.9300 . ?
C4 C5 1.359(9) . ?
C5 H5 0.9300 . ?
C5 C6 1.371(8) . ?
C6 C7 1.454(7) . ?
C8 C9 1.466(7) . ?
C14 S2A 1.641(17) . ?
C15 H15 0.9300 . ?
C15 C16 1.384(9) . ?
C16 H16 0.9300 . ?
C16 C17 1.360(9) . ?
C17 H17 0.9300 . ?
C17 C18 1.346(8) . ?
C18 H18 0.9300 . ?
C18 C19 1.407(8) . ?
C19 C20 1.409(7) . ?
C21 C22 1.470(7) . ?
C22 C26 1.366(8) . ?
C23 H23 0.9300 . ?
C23 C24 1.348(10) . ?
C24 H24 0.9300 . ?
C24 C25 1.365(9) . ?
C25 H25 0.9300 . ?
C25 C26 1.374(9) . ?
C26 H26 0.9300 . ?
N7 C9 1.334(7) . ?
N7 C10 1.334(8) . ?
C9 C13 1.372(8) . ?
C13 H13 0.9300 . ?
C13 C12 1.390(9) . ?
C12 H12 0.9300 . ?
C12 C11 1.367(10) . ?
C10 H10 0.9300 . ?
C10 C11 1.356(10) . ?
C11 H11 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Fe1 N1 180.0 3_565 . ?
N1 Fe1 N2 90.31(17) 3_565 3_565 ?
N1 Fe1 N2 89.69(17) 3_565 . ?
N1 Fe1 N2 90.31(17) . . ?
N1 Fe1 N2 89.69(17) . 3_565 ?
N1 Fe1 N3 92.45(17) 3_565 3_565 ?
N1 Fe1 N3 87.55(17) 3_565 . ?
N1 Fe1 N3 87.55(17) . 3_565 ?
N1 Fe1 N3 92.45(17) . . ?
N2 Fe1 N2 180.0 . 3_565 ?
N3 Fe1 N2 74.78(16) 3_565 3_565 ?
N3 Fe1 N2 74.78(16) . . ?
N3 Fe1 N2 105.22(16) . 3_565 ?
N3 Fe1 N2 105.22(16) 3_565 . ?
N3 Fe1 N3 180.0 3_565 . ?
N8 Fe2 N8 180.0 3_566 . ?
N8 Fe2 N9 90.07(17) 3_566 3_566 ?
N8 Fe2 N9 90.07(17) . . ?
N8 Fe2 N9 89.93(17) . 3_566 ?
N8 Fe2 N9 89.93(17) 3_566 . ?
N8 Fe2 N10 91.78(17) . 3_566 ?
N8 Fe2 N10 91.78(17) 3_566 . ?
N8 Fe2 N10 88.22(17) . . ?
N8 Fe2 N10 88.22(17) 3_566 3_566 ?
N9 Fe2 N9 180.0 3_566 . ?
N10 Fe2 N9 75.62(16) 3_566 3_566 ?
N10 Fe2 N9 104.38(16) . 3_566 ?
N10 Fe2 N9 104.38(16) 3_566 . ?
N10 Fe2 N9 75.62(16) . . ?
N10 Fe2 N10 180.0 3_566 . ?
C1 N1 Fe1 168.8(4) . . ?
C2 N2 Fe1 126.2(3) . . ?
C2 N2 C6 117.4(5) . . ?
C6 N2 Fe1 116.4(4) . . ?
N4 N3 Fe1 133.5(3) . . ?
C7 N3 Fe1 114.5(3) . . ?
C7 N3 N4 109.6(4) . . ?
C8 N4 N3 106.1(4) . . ?
C7 N5 N6 124.6(5) . . ?
C7 N5 C8 106.5(4) . . ?
C8 N5 N6 128.8(4) . . ?
N5 N6 H6A 103(4) . . ?
N5 N6 H6B 100(4) . . ?
H6A N6 H6B 113(7) . . ?
C14 N8 Fe2 175.5(5) . . ?
C15 N9 Fe2 124.3(3) . . ?
C15 N9 C19 119.7(4) . . ?
C19 N9 Fe2 115.9(4) . . ?
N11 N10 Fe2 137.4(3) . . ?
C20 N10 Fe2 112.2(4) . . ?
C20 N10 N11 110.1(4) . . ?
C21 N11 N10 106.8(4) . . ?
C20 N12 N13 122.5(5) . . ?
C21 N12 N13 130.9(4) . . ?
C21 N12 C20 106.5(4) . . ?
N12 N13 H13A 104(5) . . ?
N12 N13 H13B 99(4) . . ?
H13A N13 H13B 126(7) . . ?
C22 N14 C23 116.0(6) . . ?
N1 C1 S1 179.0(5) . . ?
N2 C2 H2 118.0 . . ?
N2 C2 C3 124.0(5) . . ?
C3 C2 H2 118.0 . . ?
C2 C3 H3 120.9 . . ?
C2 C3 C4 118.1(6) . . ?
C4 C3 H3 120.9 . . ?
C3 C4 H4 120.4 . . ?
C5 C4 C3 119.2(6) . . ?
C5 C4 H4 120.4 . . ?
C4 C5 H5 120.1 . . ?
C4 C5 C6 119.8(5) . . ?
C6 C5 H5 120.1 . . ?
N2 C6 C5 121.5(5) . . ?
N2 C6 C7 111.6(5) . . ?
C5 C6 C7 126.9(5) . . ?
N3 C7 N5 108.2(4) . . ?
N3 C7 C6 121.6(4) . . ?
N5 C7 C6 130.3(4) . . ?
N4 C8 N5 109.5(4) . . ?
N4 C8 C9 124.1(5) . . ?
N5 C8 C9 126.4(4) . . ?
N8 C14 S2 174.7(7) . . ?
N8 C14 S2A 163.6(11) . . ?
N9 C15 H15 118.7 . . ?
N9 C15 C16 122.5(6) . . ?
C16 C15 H15 118.7 . . ?
C15 C16 H16 121.0 . . ?
C17 C16 C15 118.0(7) . . ?
C17 C16 H16 121.0 . . ?
C16 C17 H17 119.6 . . ?
C18 C17 C16 120.7(5) . . ?
C18 C17 H17 119.6 . . ?
C17 C18 H18 120.4 . . ?
C17 C18 C19 119.2(6) . . ?
C19 C18 H18 120.4 . . ?
N9 C19 C18 119.8(6) . . ?
N9 C19 C20 113.4(4) . . ?
C18 C19 C20 126.8(5) . . ?
N10 C20 N12 106.3(5) . . ?
N10 C20 C19 122.5(5) . . ?
N12 C20 C19 131.2(5) . . ?
N11 C21 N12 110.2(4) . . ?
N11 C21 C22 123.5(5) . . ?
N12 C21 C22 126.2(5) . . ?
N14 C22 C21 116.9(5) . . ?
N14 C22 C26 123.1(5) . . ?
C26 C22 C21 120.0(5) . . ?
N14 C23 H23 118.0 . . ?
C24 C23 N14 124.0(7) . . ?
C24 C23 H23 118.0 . . ?
C23 C24 H24 120.4 . . ?
C23 C24 C25 119.2(6) . . ?
C25 C24 H24 120.4 . . ?
C24 C25 H25 121.0 . . ?
C24 C25 C26 118.1(7) . . ?
C26 C25 H25 121.0 . . ?
C22 C26 C25 119.4(6) . . ?
C22 C26 H26 120.3 . . ?
C25 C26 H26 120.3 . . ?
C10 N7 C9 116.0(6) . . ?
N7 C9 C8 115.7(6) . . ?
N7 C9 C13 124.1(5) . . ?
C13 C9 C8 120.2(5) . . ?
C9 C13 H13 121.0 . . ?
C9 C13 C12 118.0(6) . . ?
C12 C13 H13 121.0 . . ?
C13 C12 H12 120.8 . . ?
C11 C12 C13 118.4(8) . . ?
C11 C12 H12 120.8 . . ?
N7 C10 H10 117.8 . . ?
N7 C10 C11 124.4(6) . . ?
C11 C10 H10 117.8 . . ?
C12 C11 H11 120.5 . . ?
C10 C11 C12 119.1(6) . . ?
C10 C11 H11 120.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N2 C2 C3 -178.2(5) . . . . ?
Fe1 N2 C6 C5 178.3(4) . . . . ?
Fe1 N2 C6 C7 -0.9(5) . . . . ?
Fe1 N3 N4 C8 162.6(4) . . . . ?
Fe1 N3 C7 N5 -167.2(3) . . . . ?
Fe1 N3 C7 C6 12.7(6) . . . . ?
Fe2 N9 C15 C16 177.8(5) . . . . ?
Fe2 N9 C19 C18 -178.0(4) . . . . ?
Fe2 N9 C19 C20 1.7(5) . . . . ?
Fe2 N10 N11 C21 -174.1(4) . . . . ?
Fe2 N10 C20 N12 176.4(3) . . . . ?
Fe2 N10 C20 C19 -6.8(7) . . . . ?
N2 C2 C3 C4 -0.8(10) . . . . ?
N2 C6 C7 N3 -7.9(7) . . . . ?
N2 C6 C7 N5 172.0(5) . . . . ?
N3 N4 C8 N5 -0.5(6) . . . . ?
N3 N4 C8 C9 -178.5(5) . . . . ?
N4 N3 C7 N5 -2.4(6) . . . . ?
N4 N3 C7 C6 177.5(5) . . . . ?
N4 C8 C9 N7 157.9(6) . . . . ?
N4 C8 C9 C13 -20.4(9) . . . . ?
N5 C8 C9 N7 -19.7(9) . . . . ?
N5 C8 C9 C13 162.0(6) . . . . ?
N6 N5 C7 N3 -178.5(5) . . . . ?
N6 N5 C7 C6 1.6(9) . . . . ?
N6 N5 C8 N4 179.6(5) . . . . ?
N6 N5 C8 C9 -2.5(10) . . . . ?
N9 C15 C16 C17 0.0(9) . . . . ?
N9 C19 C20 N10 3.5(7) . . . . ?
N9 C19 C20 N12 179.4(5) . . . . ?
N10 N11 C21 N12 -0.7(6) . . . . ?
N10 N11 C21 C22 -177.6(5) . . . . ?
N11 N10 C20 N12 0.9(6) . . . . ?
N11 N10 C20 C19 177.6(4) . . . . ?
N11 C21 C22 N14 -176.4(5) . . . . ?
N11 C21 C22 C26 3.5(8) . . . . ?
N12 C21 C22 N14 7.2(8) . . . . ?
N12 C21 C22 C26 -172.9(5) . . . . ?
N13 N12 C20 N10 179.3(5) . . . . ?
N13 N12 C20 C19 2.9(8) . . . . ?
N13 N12 C21 N11 -179.3(5) . . . . ?
N13 N12 C21 C22 -2.6(9) . . . . ?
N14 C22 C26 C25 -2.8(9) . . . . ?
N14 C23 C24 C25 -1.6(11) . . . . ?
C2 N2 C6 C5 -1.2(8) . . . . ?
C2 N2 C6 C7 179.7(4) . . . . ?
C2 C3 C4 C5 0.4(11) . . . . ?
C3 C4 C5 C6 -0.5(10) . . . . ?
C4 C5 C6 N2 0.9(9) . . . . ?
C4 C5 C6 C7 179.9(6) . . . . ?
C5 C6 C7 N3 173.0(6) . . . . ?
C5 C6 C7 N5 -7.1(9) . . . . ?
C6 N2 C2 C3 1.1(8) . . . . ?
C7 N3 N4 C8 1.8(6) . . . . ?
C7 N5 C8 N4 -0.9(6) . . . . ?
C7 N5 C8 C9 177.0(5) . . . . ?
C8 N5 C7 N3 2.0(6) . . . . ?
C8 N5 C7 C6 -177.9(5) . . . . ?
C8 C9 C13 C12 178.1(6) . . . . ?
C15 N9 C19 C18 0.0(8) . . . . ?
C15 N9 C19 C20 179.8(5) . . . . ?
C15 C16 C17 C18 0.3(9) . . . . ?
C16 C17 C18 C19 -0.5(9) . . . . ?
C17 C18 C19 N9 0.3(9) . . . . ?
C17 C18 C19 C20 -179.5(5) . . . . ?
C18 C19 C20 N10 -176.7(6) . . . . ?
C18 C19 C20 N12 -0.8(10) . . . . ?
C19 N9 C15 C16 -0.2(8) . . . . ?
C20 N10 N11 C21 -0.1(6) . . . . ?
C20 N12 C21 N11 1.2(6) . . . . ?
C20 N12 C21 C22 178.0(5) . . . . ?
C21 N12 C20 N10 -1.2(6) . . . . ?
C21 N12 C20 C19 -177.7(5) . . . . ?
C21 C22 C26 C25 177.3(5) . . . . ?
C22 N14 C23 C24 0.6(10) . . . . ?
C23 N14 C22 C21 -178.4(5) . . . . ?
C23 N14 C22 C26 1.7(8) . . . . ?
C23 C24 C25 C26 0.4(10) . . . . ?
C24 C25 C26 C22 1.7(9) . . . . ?
N7 C9 C13 C12 -0.1(9) . . . . ?
N7 C10 C11 C12 -0.6(12) . . . . ?
C9 N7 C10 C11 0.3(10) . . . . ?
C9 C13 C12 C11 -0.2(10) . . . . ?
C13 C12 C11 C10 0.6(12) . . . . ?
C10 N7 C9 C8 -178.2(6) . . . . ?
C10 N7 C9 C13 0.1(9) . . . . ?

_olex2_exptl_crystal_mounting_method 
;
Crystal was loaded into a diamond anvil cell for data
 collection
;
_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT029_polyd_amb           
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low . 0.563 Why? 
RESPONSE: The data, although at ambient pressure, were 
 collected with the sample contained in a diamond anvil
 cell, limiting the accessible reflections. 
;
####################################################################### 
# 
# 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_B_13_5kbar
_database_code_depnum_ccdc_archive 'CCDC 2086317'
loop_
_audit_author_name
_audit_author_address
'Hazel Sparkes'
;University of Bristol
United Kingdom
;
_audit_update_record             
;
2021-05-27 deposited with the CCDC.	2021-07-12 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT029_B_13_5kbar          
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.323 Why?
RESPONSE: Data were measured inside a diamond anvil cell limiting access to diffraction geometries.
;
_vrf_PLAT088_B_13_5kbar          
;
PROBLEM: Poor Data / Parameter Ratio ....................       5.29 Note
RESPONSE: Sample undergoes a single crystal to single crystal transformation between 11.0 kbar and 13.5 kbar with a coupled loss in symmetry. Reduction in symmetry to triclinic P-1 reduces the completeness of the data and doubles the number of atoms in the asymmetric unit.
;
_vrf_PLAT911_B_13_5kbar          
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600       3077 Report
RESPONSE: Relflections are compromised by not only the accessible geometries but also coincidence with reflections from the diamond crystals. These  pathological cases have been removed from the data.
;
# Added during the CSD deposition process: Thursday 27 May 2021 03:26 PM
# end Validation Reply Form

_audit_creation_date             2020-07-12
_audit_creation_method           
;
Olex2 1.2
(compiled May 29 2018 13:30:08 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C13 H10 Fe0.5 N7 S)'
_chemical_formula_sum            'C26 H20 Fe N14 S2'
_chemical_formula_weight         648.53
_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 0.0015 0.0009 '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 0.2886 0.5448 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0030 0.0019 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.0826 0.0763 '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                   9.2535(13)
_cell_length_b                   11.3483(8)
_cell_length_c                   12.2374(15)
_cell_angle_alpha                101.283(7)
_cell_angle_beta                 90.790(8)
_cell_angle_gamma                90.653(9)
_cell_volume                     1260.0(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5015
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      20.72
_cell_measurement_theta_min      2.24
_shelx_estimated_absorpt_T_max   0.958
_shelx_estimated_absorpt_T_min   0.904
_exptl_absorpt_coefficient_mu    0.429
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.6193
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.0827 before and 0.0586 after correction.
The Ratio of minimum to maximum transmission is 0.8312.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear reddish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.709
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.239
_exptl_crystal_size_mid          0.195
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0564
_diffrn_reflns_av_unetI/netI     0.0445
_diffrn_reflns_Laue_measured_fraction_full 0.323
_diffrn_reflns_Laue_measured_fraction_max 0.281
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            17608
_diffrn_reflns_point_group_measured_fraction_full 0.323
_diffrn_reflns_point_group_measured_fraction_max 0.281
_diffrn_reflns_theta_full        19.665
_diffrn_reflns_theta_max         22.910
_diffrn_reflns_theta_min         1.444
_diffrn_ambient_temperature      296.15
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.323
_diffrn_measured_fraction_theta_max 0.281
_diffrn_measurement_device       'Xiphos II 4-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX2 area detector'
_diffrn_measurement_method       'φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56086
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec Ag I\ms'
_diffrn_special_details          
;
eflections giving considerably higher
 diffraction intensity in comparison to
 equivalents were inspected for coincidence
 with diamond reflections. In cases where
 this was identified these reflections were
 removed from the merged raw reflection
 intensity file before absorption correction to
 minimise the impact of diamond
 contamination and allow interframe scaling
 to somewhat account for diamond dips in
 intensity of the primary beam. Data were
 collected at 13.5 kbar as determined by ruby
 fluorescence.
;
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1426
_reflns_number_total             1985
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.205
_refine_diff_density_min         -0.213
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     375
_refine_ls_number_reflns         1985
_refine_ls_number_restraints     346
_refine_ls_R_factor_all          0.0699
_refine_ls_R_factor_gt           0.0399
_refine_ls_restrained_S_all      0.971
_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)+(0.0669P)²+0.3368P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0994
_refine_ls_wR_factor_ref         0.1127
_refine_special_details          
;
Remaining pathological cases of poorly fitting
 reflections to the final model were removed
 from the least squares minimisation due to
 contamination of the diffraction pattern by
 not only diamond reflections, but also those
 from the pressure callibrant and diffration
 effects from the cell body. The sample
 undergoes a single crystal to single crystal
 transformation between 11.0 kbar and 13.5
 kbar with a loss of symmetry and coupled
 reduction in data completeness. For atoms
 that no longer retained physically reasonable
 displacement parameters similarity
 constraints were applied to couple them to
 their higher symmetry equivalents.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C1) = Uanis(C1')
Uanis(N7) = Uanis(N7')
Uanis(C12) = Uanis(C12')
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Rotating group:
 N6(H6A,H6B), N6'(H6'A,H6'B)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C10(H10), C11(H11), C12(H12), C13(H13),
 C2'(H2'), C3'(H3'), C4'(H4'), C5'(H5'), C10'(H10'), C11'(H11'), C12'(H12'),
 C13'(H13')
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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 1.000000 0.500000 0.000000 0.0269(18) Uani 1 2 d S TU P . .
S1 S 0.7842(3) 0.52263(10) 0.3615(2) 0.040(2) Uani 1 1 d . U . . .
N1 N 0.9042(10) 0.4920(3) 0.1499(6) 0.043(5) Uani 1 1 d . U . . .
N2 N 0.7908(11) 0.4535(3) -0.0787(7) 0.029(4) Uani 1 1 d . U . . .
N3 N 0.8980(11) 0.6661(4) 0.0115(7) 0.028(3) Uani 1 1 d . U . . .
N4 N 0.9331(10) 0.7825(3) 0.0669(6) 0.032(3) Uani 1 1 d . U . . .
N5 N 0.7037(12) 0.7713(4) 0.0114(7) 0.025(3) Uani 1 1 d . U . . .
N6 N 0.5631(11) 0.7999(4) -0.0194(7) 0.033(4) Uani 1 1 d . U . . .
H6A H 0.569808 0.857743 -0.061009 0.039 Uiso 1 1 d GR . . . .
H6B H 0.518817 0.836798 0.038499 0.039 Uiso 1 1 d GR . . . .
N7 N 0.6651(9) 1.0007(3) 0.1549(6) 0.026(3) Uani 1 1 d . U . . .
C1 C 0.8528(11) 0.5051(4) 0.2371(7) 0.029(4) Uani 1 1 d . U . . .
C2 C 0.7429(16) 0.3426(5) -0.1283(11) 0.035(5) Uani 1 1 d . U . . .
H2 H 0.806377 0.278830 -0.134430 0.042 Uiso 1 1 calc R . . . .
C3 C 0.6099(17) 0.3209(5) -0.1686(12) 0.038(5) Uani 1 1 d . U . . .
H3 H 0.581364 0.242107 -0.197928 0.046 Uiso 1 1 calc R . . . .
C4 C 0.5104(13) 0.4137(4) -0.1683(8) 0.044(5) Uani 1 1 d . U . . .
H4 H 0.417985 0.399919 -0.199289 0.052 Uiso 1 1 calc R . . . .
C5 C 0.5617(16) 0.5298(5) -0.1171(10) 0.033(4) Uani 1 1 d . U . . .
H5 H 0.501410 0.595479 -0.112796 0.039 Uiso 1 1 calc R . . . .
C6 C 0.6987(15) 0.5459(5) -0.0742(10) 0.028(4) Uani 1 1 d . U . . .
C7 C 0.7670(14) 0.6605(5) -0.0185(8) 0.022(3) Uani 1 1 d . U . . .
C8 C 0.8139(13) 0.8430(4) 0.0663(8) 0.028(3) Uani 1 1 d . U . . .
C9 C 0.7947(11) 0.9715(3) 0.1137(7) 0.026(4) Uani 1 1 d . U . . .
C10 C 0.6457(12) 1.1181(4) 0.1970(7) 0.038(6) Uani 1 1 d . U . . .
H10 H 0.559140 1.140533 0.232375 0.045 Uiso 1 1 calc R . . . .
C11 C 0.7446(13) 1.2060(4) 0.1910(8) 0.031(5) Uani 1 1 d . U . . .
H11 H 0.721358 1.286477 0.214056 0.037 Uiso 1 1 calc R . . . .
C12 C 0.8794(12) 1.1745(4) 0.1505(8) 0.036(4) Uani 1 1 d . U . . .
H12 H 0.951145 1.232017 0.148392 0.043 Uiso 1 1 calc R . . . .
C13 C 0.9038(12) 1.0525(4) 0.1128(8) 0.036(5) Uani 1 1 d . U . . .
H13 H 0.994416 1.026611 0.087080 0.043 Uiso 1 1 calc R . . . .
Fe1' Fe 0.500000 1.000000 0.500000 0.0255(14) Uani 1 2 d S TU P . .
S1' S 0.2829(3) 0.97538(11) 0.1364(2) 0.037(2) Uani 1 1 d . U . . .
N1' N 0.4051(12) 1.0046(4) 0.3507(7) 0.036(4) Uani 1 1 d . U . . .
N2' N 0.2979(9) 1.0441(3) 0.5749(6) 0.033(5) Uani 1 1 d . U . . .
N3' N 0.4029(9) 0.8345(3) 0.4878(6) 0.025(4) Uani 1 1 d . U . . .
N4' N 0.4349(9) 0.7189(3) 0.4354(6) 0.027(4) Uani 1 1 d . U . . .
N5' N 0.2048(9) 0.7266(3) 0.4859(6) 0.026(4) Uani 1 1 d . U . . .
N6' N 0.0673(10) 0.6951(3) 0.5149(8) 0.031(5) Uani 1 1 d . U . . .
H6'A H 0.011513 0.656490 0.449833 0.037 Uiso 1 1 d GR . . . .
H6'B H 0.070744 0.653956 0.562122 0.037 Uiso 1 1 d GR . . . .
N7' N 0.1659(12) 0.4928(4) 0.3491(8) 0.026(3) Uani 1 1 d . U . . .
C1' C 0.3538(15) 0.9924(5) 0.2635(9) 0.029(4) Uani 1 1 d . U . . .
C2' C 0.2518(12) 1.1545(4) 0.6213(8) 0.047(6) Uani 1 1 d . U . . .
H2' H 0.313492 1.219922 0.622073 0.056 Uiso 1 1 calc R . . . .
C3' C 0.1178(12) 1.1746(4) 0.6673(7) 0.038(6) Uani 1 1 d . U . . .
H3' H 0.091165 1.252177 0.699871 0.045 Uiso 1 1 calc R . . . .
C4' C 0.0233(12) 1.0803(4) 0.6652(8) 0.045(6) Uani 1 1 d . U . . .
H4' H -0.067611 1.093038 0.696398 0.054 Uiso 1 1 calc R . . . .
C5' C 0.0658(11) 0.9649(4) 0.6154(7) 0.030(6) Uani 1 1 d . U . . .
H5' H 0.003956 0.899105 0.612120 0.036 Uiso 1 1 calc R . . . .
C6' C 0.2006(11) 0.9517(4) 0.5718(7) 0.024(5) Uani 1 1 d . U . . .
C7' C 0.2695(11) 0.8378(3) 0.5191(7) 0.023(4) Uani 1 1 d . U . . .
C8' C 0.3158(11) 0.6559(4) 0.4353(7) 0.023(4) Uani 1 1 d . U . . .
C9' C 0.2933(13) 0.5266(4) 0.3852(9) 0.024(3) Uani 1 1 d . U . . .
C10' C 0.1425(12) 0.3758(4) 0.3074(7) 0.034(4) Uani 1 1 d . U . . .
H10' H 0.052279 0.349708 0.277182 0.041 Uiso 1 1 calc R . . . .
C11' C 0.2542(15) 0.2913(4) 0.3088(10) 0.036(4) Uani 1 1 d . U . . .
H11' H 0.235370 0.209699 0.284226 0.043 Uiso 1 1 calc R . . . .
C12' C 0.3825(16) 0.3285(5) 0.3445(10) 0.036(4) Uani 1 1 d . U . . .
H12' H 0.455843 0.272977 0.343563 0.043 Uiso 1 1 calc R . . . .
C13' C 0.4123(12) 0.4498(4) 0.3843(8) 0.035(4) Uani 1 1 d . U . . .
H13' H 0.504214 0.478293 0.408630 0.042 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 2.066(4) 2_765 ?
Fe1 N1 2.066(4) . ?
Fe1 N2 2.163(12) . ?
Fe1 N2 2.163(12) 2_765 ?
Fe1 N3 2.098(5) . ?
Fe1 N3 2.098(5) 2_765 ?
S1 C1 1.634(6) . ?
N1 C1 1.158(7) . ?
N2 C2 1.353(14) . ?
N2 C6 1.353(11) . ?
N3 N4 1.394(9) . ?
N3 C7 1.259(19) . ?
N4 C8 1.306(13) . ?
N5 N6 1.408(17) . ?
N5 C7 1.379(6) . ?
N5 C8 1.380(19) . ?
N6 H6A 0.9083 . ?
N6 H6B 0.8605 . ?
N7 C9 1.327(9) . ?
N7 C10 1.347(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.32(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.406(14) . ?
C4 H4 0.9300 . ?
C4 C5 1.417(14) . ?
C5 H5 0.9300 . ?
C5 C6 1.36(2) . ?
C6 C7 1.475(17) . ?
C8 C9 1.474(6) . ?
C9 C13 1.360(12) . ?
C10 H10 0.9300 . ?
C10 C11 1.359(11) . ?
C11 H11 0.9300 . ?
C11 C12 1.374(11) . ?
C12 H12 0.9300 . ?
C12 C13 1.393(6) . ?
C13 H13 0.9300 . ?
Fe1' N1' 2.026(12) 2_676 ?
Fe1' N1' 2.026(12) . ?
Fe1' N2' 2.116(5) . ?
Fe1' N2' 2.116(5) 2_676 ?
Fe1' N3' 2.050(5) 2_676 ?
Fe1' N3' 2.050(5) . ?
S1' C1' 1.655(14) . ?
N1' C1' 1.145(19) . ?
N2' C2' 1.347(4) . ?
N2' C6' 1.368(10) . ?
N3' N4' 1.381(4) . ?
N3' C7' 1.297(10) . ?
N4' C8' 1.306(12) . ?
N5' N6' 1.387(9) . ?
N5' C7' 1.375(10) . ?
N5' C8' 1.387(7) . ?
N6' H6'A 0.9696 . ?
N6' H6'B 0.8111 . ?
N7' C9' 1.281(19) . ?
N7' C10' 1.339(8) . ?
C2' H2' 0.9300 . ?
C2' C3' 1.372(10) . ?
C3' H3' 0.9300 . ?
C3' C4' 1.370(12) . ?
C4' H4' 0.9300 . ?
C4' C5' 1.395(5) . ?
C5' H5' 0.9300 . ?
C5' C6' 1.362(10) . ?
C6' C7' 1.482(5) . ?
C8' C9' 1.487(9) . ?
C9' C13' 1.412(13) . ?
C10' H10' 0.9300 . ?
C10' C11' 1.420(13) . ?
C11' H11' 0.9300 . ?
C11' C12' 1.30(2) . ?
C12' H12' 0.9300 . ?
C12' C13' 1.391(10) . ?
C13' H13' 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Fe1 N1 180.0 2_765 . ?
N1 Fe1 N2 87.4(3) 2_765 2_765 ?
N1 Fe1 N2 92.6(3) 2_765 . ?
N1 Fe1 N2 92.6(3) . 2_765 ?
N1 Fe1 N2 87.4(3) . . ?
N1 Fe1 N3 93.89(18) 2_765 . ?
N1 Fe1 N3 86.11(18) 2_765 2_765 ?
N1 Fe1 N3 93.89(18) . 2_765 ?
N1 Fe1 N3 86.11(18) . . ?
N2 Fe1 N2 180.0 2_765 . ?
N3 Fe1 N2 76.1(3) . . ?
N3 Fe1 N2 103.9(3) . 2_765 ?
N3 Fe1 N2 103.9(3) 2_765 . ?
N3 Fe1 N2 76.1(3) 2_765 2_765 ?
N3 Fe1 N3 180.0(5) . 2_765 ?
C1 N1 Fe1 170.3(4) . . ?
C2 N2 Fe1 126.9(8) . . ?
C6 N2 Fe1 115.4(8) . . ?
C6 N2 C2 117.7(13) . . ?
N4 N3 Fe1 133.4(8) . . ?
C7 N3 Fe1 115.4(6) . . ?
C7 N3 N4 109.7(6) . . ?
C8 N4 N3 105.3(9) . . ?
C7 N5 N6 125.5(11) . . ?
C7 N5 C8 103.3(11) . . ?
C8 N5 N6 130.9(5) . . ?
N5 N6 H6A 108.5 . . ?
N5 N6 H6B 109.6 . . ?
H6A N6 H6B 101.9 . . ?
C9 N7 C10 115.9(6) . . ?
N1 C1 S1 178.5(11) . . ?
N2 C2 H2 118.5 . . ?
C3 C2 N2 123.0(8) . . ?
C3 C2 H2 118.5 . . ?
C2 C3 H3 119.1 . . ?
C2 C3 C4 121.8(9) . . ?
C4 C3 H3 119.1 . . ?
C3 C4 H4 122.6 . . ?
C3 C4 C5 114.9(13) . . ?
C5 C4 H4 122.6 . . ?
C4 C5 H5 119.7 . . ?
C6 C5 C4 120.5(8) . . ?
C6 C5 H5 119.7 . . ?
N2 C6 C5 122.1(9) . . ?
N2 C6 C7 111.2(13) . . ?
C5 C6 C7 126.8(7) . . ?
N3 C7 N5 110.6(10) . . ?
N3 C7 C6 121.3(6) . . ?
N5 C7 C6 128.1(13) . . ?
N4 C8 N5 111.1(5) . . ?
N4 C8 C9 126.5(11) . . ?
N5 C8 C9 122.4(10) . . ?
N7 C9 C8 115.4(7) . . ?
N7 C9 C13 123.7(4) . . ?
C13 C9 C8 121.0(6) . . ?
N7 C10 H10 117.9 . . ?
N7 C10 C11 124.1(6) . . ?
C11 C10 H10 117.9 . . ?
C10 C11 H11 120.4 . . ?
C10 C11 C12 119.2(4) . . ?
C12 C11 H11 120.4 . . ?
C11 C12 H12 121.5 . . ?
C11 C12 C13 117.0(7) . . ?
C13 C12 H12 121.5 . . ?
C9 C13 C12 119.7(7) . . ?
C9 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
N1' Fe1' N1' 180.0 2_676 . ?
N1' Fe1' N2' 88.2(3) 2_676 2_676 ?
N1' Fe1' N2' 91.8(3) 2_676 . ?
N1' Fe1' N2' 91.8(3) . 2_676 ?
N1' Fe1' N2' 88.2(3) . . ?
N1' Fe1' N3' 86.5(3) 2_676 2_676 ?
N1' Fe1' N3' 93.5(3) 2_676 . ?
N1' Fe1' N3' 86.5(3) . . ?
N1' Fe1' N3' 93.5(3) . 2_676 ?
N2' Fe1' N2' 180.0 2_676 . ?
N3' Fe1' N2' 102.36(18) 2_676 . ?
N3' Fe1' N2' 77.64(18) . . ?
N3' Fe1' N2' 77.64(18) 2_676 2_676 ?
N3' Fe1' N2' 102.36(18) . 2_676 ?
N3' Fe1' N3' 180.0 2_676 . ?
C1' N1' Fe1' 171.7(4) . . ?
C2' N2' Fe1' 127.0(5) . . ?
C2' N2' C6' 116.1(6) . . ?
C6' N2' Fe1' 116.9(2) . . ?
N4' N3' Fe1' 135.1(4) . . ?
C7' N3' Fe1' 114.5(3) . . ?
C7' N3' N4' 109.1(6) . . ?
C8' N4' N3' 106.1(5) . . ?
C7' N5' N6' 125.3(4) . . ?
C7' N5' C8' 103.4(7) . . ?
C8' N5' N6' 130.5(5) . . ?
N5' N6' H6'A 111.2 . . ?
N5' N6' H6'B 111.3 . . ?
H6'A N6' H6'B 111.9 . . ?
C9' N7' C10' 118.1(8) . . ?
N1' C1' S1' 178.8(11) . . ?
N2' C2' H2' 118.6 . . ?
N2' C2' C3' 122.9(7) . . ?
C3' C2' H2' 118.6 . . ?
C2' C3' H3' 120.0 . . ?
C4' C3' C2' 119.9(4) . . ?
C4' C3' H3' 120.0 . . ?
C3' C4' H4' 120.6 . . ?
C3' C4' C5' 118.9(6) . . ?
C5' C4' H4' 120.6 . . ?
C4' C5' H5' 121.0 . . ?
C6' C5' C4' 117.9(7) . . ?
C6' C5' H5' 121.0 . . ?
N2' C6' C7' 108.7(6) . . ?
C5' C6' N2' 124.2(4) . . ?
C5' C6' C7' 127.0(6) . . ?
N3' C7' N5' 110.1(4) . . ?
N3' C7' C6' 121.8(6) . . ?
N5' C7' C6' 127.8(7) . . ?
N4' C8' N5' 111.2(5) . . ?
N4' C8' C9' 126.8(6) . . ?
N5' C8' C9' 122.0(8) . . ?
N7' C9' C8' 117.4(8) . . ?
N7' C9' C13' 124.9(6) . . ?
C13' C9' C8' 117.6(11) . . ?
N7' C10' H10' 119.7 . . ?
N7' C10' C11' 120.7(12) . . ?
C11' C10' H10' 119.7 . . ?
C10' C11' H11' 120.1 . . ?
C12' C11' C10' 119.7(6) . . ?
C12' C11' H11' 120.1 . . ?
C11' C12' H12' 119.4 . . ?
C11' C12' C13' 121.2(10) . . ?
C13' C12' H12' 119.4 . . ?
C9' C13' H13' 122.4 . . ?
C12' C13' C9' 115.2(11) . . ?
C12' C13' H13' 122.4 . . ?

_olex2_exptl_crystal_mounting_method 
'Crystal was mounted inside a Diamond Anvil Cell'
_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT029_polymorph_b_13_5_kbar_mp 
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.323 Why?  
RESPONSE: Data were measured inside a diamond anvil cell limiting access
to diffraction geometries
;
_vrf_PLAT088_polymorph_b_13_5_kbar_mp 
;
PROBLEM: Poor Data / Parameter Ratio ....................       5.29 Note  
RESPONSE: Sample undergoes a single crystal to single crystal transformation
between 11.0 kbar and 13.5 kbar with a coupled loss in symmetry. Reduction in
symmetry to triclinic P-1 reduces the completeness of the data and doubles
the number of atoms in the asymmetric unit
;
_vrf_PLAT911_polymorph_b_13_5_kbar_mp 
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600       3077 Report
RESPONSE: Relflections are compromised by not only the accessible geometries
but also coincidence with reflections from the diamond crystals. These 
pathological cases have been removed from the data
;
####################################################################### 
# 
# 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_B_11_5kbar
_database_code_depnum_ccdc_archive 'CCDC 2086316'
loop_
_audit_author_name
_audit_author_address
'Hazel Sparkes'
;University of Bristol
United Kingdom
;
_audit_update_record             
;
2021-05-27 deposited with the CCDC.	2021-07-12 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT029_B_11_5kbar          
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.587 Why?
RESPONSE: Data were measured inside a diamond anvil cell limiting access to diffraction geometries.
;
_vrf_PLAT911_B_11_5kbar          
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600        948 Report
RESPONSE: Relflections are compromised by not only the accessible geometries but also coincidence with reflections from the diamond crystals. These  pathological cases have been removed from the data.
;
# Added during the CSD deposition process: Thursday 27 May 2021 03:26 PM
# end Validation Reply Form

_audit_creation_date             2020-07-12
_audit_creation_method           
;
Olex2 1.2
(compiled May 29 2018 13:30:08 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H20 Fe N14 S2'
_chemical_formula_sum            'C26 H20 Fe N14 S2'
_chemical_formula_weight         648.53
_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 0.0015 0.0009 '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 0.2886 0.5448 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0030 0.0019 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.0826 0.0763 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.3439(6)
_cell_length_b                   9.3494(9)
_cell_length_c                   12.3371(9)
_cell_angle_alpha                90
_cell_angle_beta                 100.984(4)
_cell_angle_gamma                90
_cell_volume                     1284.49(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5469
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      22.000
_cell_measurement_theta_min      2.244
_shelx_estimated_absorpt_T_max   0.959
_shelx_estimated_absorpt_T_min   0.906
_exptl_absorpt_coefficient_mu    0.421
_exptl_absorpt_correction_T_max  0.7449
_exptl_absorpt_correction_T_min  0.6449
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.0820 before and 0.0598 after correction.
The Ratio of minimum to maximum transmission is 0.8658.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orangish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.677
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.239
_exptl_crystal_size_mid          0.195
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_av_unetI/netI     0.0404
_diffrn_reflns_Laue_measured_fraction_full 0.587
_diffrn_reflns_Laue_measured_fraction_max 0.487
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17152
_diffrn_reflns_point_group_measured_fraction_full 0.587
_diffrn_reflns_point_group_measured_fraction_max 0.487
_diffrn_reflns_theta_full        19.665
_diffrn_reflns_theta_max         23.673
_diffrn_reflns_theta_min         2.139
_diffrn_ambient_temperature      296.15
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.587
_diffrn_measured_fraction_theta_max 0.487
_diffrn_measurement_device       'Xiphos II 4-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX2 area detector'
_diffrn_measurement_method       'φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56086
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec Ag I\ms'
_diffrn_special_details          
;
Reflections giving considerably higher
 diffraction intensity in comparison to
 equivalents were inspected for coincidence
 with diamond reflections. In cases where
 this was identified these reflections were
 removed from the merged raw reflection
 intensity file before absorption correction to
 minimise the impact of diamond
 contamination and allow interframe scaling
 to somewhat account for diamond dips in
 intensity of the primary beam. Data were
 collected at 11.5 kbar as determined by ruby
 fluorescence.
;
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1439
_reflns_number_total             1924
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.220
_refine_diff_density_min         -0.237
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         1924
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0615
_refine_ls_R_factor_gt           0.0362
_refine_ls_restrained_S_all      1.079
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0372P)²+0.6967P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0800
_refine_ls_wR_factor_ref         0.0884
_refine_special_details          
;
Remaining pathological cases of poorly fitting
 reflections to the final model were removed
 from the least squares minimisation due to
 contamination of the diffraction pattern by
 not only diamond reflections, but also those
 from the pressure callibrant and diffration
 effects from the cell body.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C10(H10), C11(H11), C12(H12), C13(H13)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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 0.500000 0.500000 0.02189(17) Uani 1 2 d S T P . .
S1 S 0.47478(6) 0.71735(10) 0.13652(6) 0.0309(2) Uani 1 1 d . . . . .
N1 N 0.5055(2) 0.5983(3) 0.3473(2) 0.0319(7) Uani 1 1 d . . . . .
N2 N 0.54297(17) 0.7086(3) 0.57739(19) 0.0263(6) Uani 1 1 d . . . . .
N3 N 0.33052(17) 0.6008(3) 0.48870(19) 0.0260(6) Uani 1 1 d . . . . .
N4 N 0.21499(17) 0.5696(3) 0.43522(19) 0.0270(6) Uani 1 1 d . . . . .
N5 N 0.22585(17) 0.7964(3) 0.48622(18) 0.0223(6) Uani 1 1 d . . . . .
N6 N 0.1955(2) 0.9357(4) 0.5138(3) 0.0334(7) Uani 1 1 d . . . . .
H6A H 0.147(3) 0.926(4) 0.557(3) 0.040 Uiso 1 1 d R . . . .
H6B H 0.160(3) 0.983(4) 0.455(3) 0.040 Uiso 1 1 d R . . . .
N7 N -0.00521(19) 0.8366(3) 0.3460(2) 0.0294(7) Uani 1 1 d . . . . .
C1 C 0.4923(2) 0.6477(4) 0.2600(2) 0.0252(7) Uani 1 1 d . . . . .
C2 C 0.6530(2) 0.7545(4) 0.6243(2) 0.0306(8) Uani 1 1 d . . . . .
H2 H 0.717963 0.693135 0.626713 0.037 Uiso 1 1 calc R . . . .
C3 C 0.6730(2) 0.8898(4) 0.6692(2) 0.0351(9) Uani 1 1 d . . . . .
H3 H 0.750266 0.918196 0.701557 0.042 Uiso 1 1 calc R . . . .
C4 C 0.5787(2) 0.9815(4) 0.6656(2) 0.0351(8) Uani 1 1 d . . . . .
H4 H 0.591048 1.072779 0.695656 0.042 Uiso 1 1 calc R . . . .
C5 C 0.4639(2) 0.9368(4) 0.6166(2) 0.0297(7) Uani 1 1 d . . . . .
H5 H 0.398266 0.997429 0.612894 0.036 Uiso 1 1 calc R . . . .
C6 C 0.4500(2) 0.8010(3) 0.5737(2) 0.0226(7) Uani 1 1 d . . . . .
C7 C 0.3358(2) 0.7349(3) 0.5188(2) 0.0225(7) Uani 1 1 d . . . . .
C8 C 0.1540(2) 0.6885(3) 0.4349(2) 0.0231(7) Uani 1 1 d . . . . .
C9 C 0.0253(2) 0.7075(3) 0.3866(2) 0.0226(7) Uani 1 1 d . . . . .
C10 C -0.1221(2) 0.8580(4) 0.3057(2) 0.0349(8) Uani 1 1 d . . . . .
H10 H -0.145761 0.947069 0.275703 0.042 Uiso 1 1 calc R . . . .
C11 C -0.2086(2) 0.7560(4) 0.3063(3) 0.0357(9) Uani 1 1 d . . . . .
H11 H -0.288962 0.776722 0.278906 0.043 Uiso 1 1 calc R . . . .
C12 C -0.1754(2) 0.6236(4) 0.3475(3) 0.0390(9) Uani 1 1 d . . . . .
H12 H -0.232815 0.553370 0.350244 0.047 Uiso 1 1 calc R . . . .
C13 C -0.0539(2) 0.5951(4) 0.3855(2) 0.0317(8) Uani 1 1 d . . . . .
H13 H -0.027325 0.504201 0.409085 0.038 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 2.107(3) . ?
Fe1 N1 2.107(3) 3_666 ?
Fe1 N2 2.185(3) . ?
Fe1 N2 2.185(3) 3_666 ?
Fe1 N3 2.122(2) 3_666 ?
Fe1 N3 2.122(2) . ?
S1 C1 1.634(3) . ?
N1 C1 1.155(4) . ?
N2 C2 1.342(3) . ?
N2 C6 1.357(3) . ?
N3 N4 1.381(3) . ?
N3 C7 1.306(4) . ?
N4 C8 1.309(4) . ?
N5 N6 1.406(4) . ?
N5 C7 1.362(3) . ?
N5 C8 1.373(4) . ?
N6 H6A 0.84(3) . ?
N6 H6B 0.88(3) . ?
N7 C9 1.327(4) . ?
N7 C10 1.339(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.382(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.365(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.392(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.373(4) . ?
C6 C7 1.478(3) . ?
C8 C9 1.479(3) . ?
C9 C13 1.381(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.370(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.364(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.394(4) . ?
C13 H13 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Fe1 N1 180.0 . 3_666 ?
N1 Fe1 N2 87.66(10) 3_666 3_666 ?
N1 Fe1 N2 92.34(10) . 3_666 ?
N1 Fe1 N2 92.34(10) 3_666 . ?
N1 Fe1 N2 87.66(10) . . ?
N1 Fe1 N3 94.11(9) . 3_666 ?
N1 Fe1 N3 94.11(9) 3_666 . ?
N1 Fe1 N3 85.89(9) 3_666 3_666 ?
N1 Fe1 N3 85.89(9) . . ?
N2 Fe1 N2 180.00(6) 3_666 . ?
N3 Fe1 N2 75.90(9) 3_666 3_666 ?
N3 Fe1 N2 104.10(9) 3_666 . ?
N3 Fe1 N2 104.10(9) . 3_666 ?
N3 Fe1 N2 75.90(9) . . ?
N3 Fe1 N3 180.00(12) 3_666 . ?
C1 N1 Fe1 170.8(2) . . ?
C2 N2 Fe1 125.8(2) . . ?
C2 N2 C6 117.6(3) . . ?
C6 N2 Fe1 116.50(16) . . ?
N4 N3 Fe1 134.7(2) . . ?
C7 N3 Fe1 114.57(16) . . ?
C7 N3 N4 109.1(2) . . ?
C8 N4 N3 105.9(2) . . ?
C7 N5 N6 124.9(2) . . ?
C7 N5 C8 104.8(3) . . ?
C8 N5 N6 129.9(2) . . ?
N5 N6 H6A 106(3) . . ?
N5 N6 H6B 111(3) . . ?
H6A N6 H6B 109(3) . . ?
C9 N7 C10 116.4(3) . . ?
N1 C1 S1 179.5(3) . . ?
N2 C2 H2 118.9 . . ?
N2 C2 C3 122.2(3) . . ?
C3 C2 H2 118.9 . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.6(3) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 H4 120.4 . . ?
C3 C4 C5 119.2(3) . . ?
C5 C4 H4 120.4 . . ?
C4 C5 H5 120.8 . . ?
C6 C5 C4 118.3(3) . . ?
C6 C5 H5 120.8 . . ?
N2 C6 C5 123.0(2) . . ?
N2 C6 C7 110.9(3) . . ?
C5 C6 C7 126.1(3) . . ?
N3 C7 N5 109.3(2) . . ?
N3 C7 C6 121.4(2) . . ?
N5 C7 C6 129.2(3) . . ?
N4 C8 N5 110.9(2) . . ?
N4 C8 C9 125.7(3) . . ?
N5 C8 C9 123.4(3) . . ?
N7 C9 C8 115.3(3) . . ?
N7 C9 C13 124.5(2) . . ?
C13 C9 C8 120.2(3) . . ?
N7 C10 H10 118.2 . . ?
N7 C10 C11 123.6(3) . . ?
C11 C10 H10 118.2 . . ?
C10 C11 H11 120.5 . . ?
C12 C11 C10 119.1(3) . . ?
C12 C11 H11 120.5 . . ?
C11 C12 H12 120.5 . . ?
C11 C12 C13 118.9(3) . . ?
C13 C12 H12 120.5 . . ?
C9 C13 C12 117.3(3) . . ?
C9 C13 H13 121.4 . . ?
C12 C13 H13 121.4 . . ?

_olex2_exptl_crystal_mounting_method 
'Crystal was mounted inside a Diamond Anvil Cell'
_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT029_polymorph_b_11_5kbar_mp 
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.587 Why?  
RESPONSE: Data were measured inside a diamond anvil cell limiting access
to diffraction geometries
;
_vrf_PLAT911_polymorph_b_11_5kbar_mp 
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600        948 Report
RESPONSE: Relflections are compromised by not only the accessible geometries
but also coincidence with reflections from the diamond crystals. These 
pathological cases have been removed from the data
;
####################################################################### 
# 
# 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_B_23_4kbar
_database_code_depnum_ccdc_archive 'CCDC 2086319'
loop_
_audit_author_name
_audit_author_address
'Hazel Sparkes'
;University of Bristol
United Kingdom
;
_audit_update_record             
;
2021-05-27 deposited with the CCDC.	2021-07-12 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT029_B_23_4kbar          
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.226 Why?
RESPONSE: Data were measured inside a diamond anvil cell limiting access to diffraction geometries.
;
_vrf_PLAT088_B_23_4kbar          
;
PROBLEM: Poor Data / Parameter Ratio ....................       3.60 Note
RESPONSE: Sample undergoes a single crystal to single crystal transformation between 11.0 kbar and 13.5 kbar with a coupled loss in symmetry. Reduction in symmetry to triclinic P-1 reduces the completeness of the data and doubles the number of atoms in the asymmetric unit.
;
_vrf_PLAT341_B_23_4kbar          
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02515 Ang.
RESPONSE: Diffraction quality beginning to diminish at higher pressures resulting in lower confidence levels in atomic positioning in the model. Data still solve and  with stable least squares minimisation with the exception of the requirement of some additional similarity constraints.
;
_vrf_PLAT911_B_23_4kbar          
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600       3158 Report
RESPONSE: Relflections are compromised by not only the accessible geometries but also coincidence with reflections from the diamond crystals. These  pathological cases have been removed from the data.
;
# Added during the CSD deposition process: Thursday 27 May 2021 03:26 PM
# end Validation Reply Form

_audit_creation_date             2020-07-12
_audit_creation_method           
;
Olex2 1.2
(compiled May 29 2018 13:30:08 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C13 H10 Fe0.5 N7 S)'
_chemical_formula_sum            'C26 H20 Fe N14 S2'
_chemical_formula_weight         648.53
_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 0.0015 0.0009 '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 0.2886 0.5448 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0030 0.0019 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.0826 0.0763 '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                   8.985(4)
_cell_length_b                   11.328(3)
_cell_length_c                   12.013(5)
_cell_angle_alpha                101.89(2)
_cell_angle_beta                 92.74(3)
_cell_angle_gamma                91.31(3)
_cell_volume                     1194.4(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1983
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      20.89
_cell_measurement_theta_min      2.19
_shelx_estimated_absorpt_T_max   0.956
_shelx_estimated_absorpt_T_min   0.900
_exptl_absorpt_coefficient_mu    0.453
_exptl_absorpt_correction_T_max  0.7450
_exptl_absorpt_correction_T_min  0.5903
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.1083 before and 0.0674 after correction.
The Ratio of minimum to maximum transmission is 0.7923.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear reddish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.803
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.239
_exptl_crystal_size_mid          0.195
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0679
_diffrn_reflns_av_unetI/netI     0.0866
_diffrn_reflns_Laue_measured_fraction_full 0.226
_diffrn_reflns_Laue_measured_fraction_max 0.179
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6813
_diffrn_reflns_point_group_measured_fraction_full 0.226
_diffrn_reflns_point_group_measured_fraction_max 0.179
_diffrn_reflns_theta_full        19.665
_diffrn_reflns_theta_max         23.608
_diffrn_reflns_theta_min         1.450
_diffrn_ambient_temperature      296.15
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.226
_diffrn_measured_fraction_theta_max 0.179
_diffrn_measurement_device       'Xiphos II 4-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX2 area detector'
_diffrn_measurement_method       'φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56086
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec Ag I\ms'
_diffrn_special_details          
;
Reflections giving considerably higher
 diffraction intensity in comparison to
 equivalents were inspected for coincidence
 with diamond reflections. In cases where
 this was identified these reflections were
 removed from the merged raw reflection
 intensity file before absorption correction to
 minimise the impact of diamond
 contamination and allow interframe scaling
 to somewhat account for diamond dips in
 intensity of the primary beam. Data were
 collected at 23.4 kbar as determined by ruby
 fluorescence.
;
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                851
_reflns_number_total             1305
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.227
_refine_diff_density_min         -0.274
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         1305
_refine_ls_number_restraints     346
_refine_ls_R_factor_all          0.0980
_refine_ls_R_factor_gt           0.0514
_refine_ls_restrained_S_all      0.932
_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)+(0.0830P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1196
_refine_ls_wR_factor_ref         0.1373
_refine_special_details          
;
Remaining pathological cases of poorly fitting
 reflections to the final model were removed
 from the least squares minimisation due to
 contamination of the diffraction pattern by
 not only diamond reflections, but also those
 from the pressure callibrant and diffration
 effects from the cell body. The sample
 undergoes a single crystal to single crystal
 transformation between 11.0 kbar and 13.5
 kbar with a loss of symmetry and coupled
 reduction in data completeness. For atoms
 that no longer retained physically reasonable
 displacement parameters similarity
 constraints were applied to couple them to
 their higher symmetry equivalents.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(N2') = Uanis(N2)
Uanis(C9) = Uanis(C9')
Uanis(S1') = Uanis(S1)
Uanis(C1) = Uanis(C1')
Uanis(N1) = Uanis(N1')
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Rotating group:
 N6(H6A,H6B), N6'(H6'A,H6'B)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C10(H10), C11(H11), C12(H12), C13(H13),
 C2'(H2'), C3'(H3'), C4'(H4'), C5'(H5'), C10'(H10'), C11'(H11'), C12'(H12'),
 C13'(H13')
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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 1.000000 0.500000 0.000000 0.035(3) Uani 1 2 d S TU P . .
S1 S 0.7887(6) 0.5181(2) 0.3551(4) 0.032(3) Uani 1 1 d . U . . .
N1 N 0.9155(17) 0.4899(6) 0.1449(11) 0.021(5) Uani 1 1 d . U . . .
N2 N 0.798(2) 0.4471(6) -0.0760(13) 0.022(5) Uani 1 1 d . U . . .
N3 N 0.909(2) 0.6602(8) 0.0191(14) 0.025(5) Uani 1 1 d . U . . .
N4 N 0.9446(19) 0.7760(7) 0.0710(12) 0.024(6) Uani 1 1 d . U . . .
N5 N 0.708(2) 0.7641(8) 0.0098(14) 0.026(6) Uani 1 1 d . U . . .
N6 N 0.564(2) 0.7918(7) -0.0276(16) 0.029(6) Uani 1 1 d . U . . .
H6A H 0.570635 0.848067 -0.070886 0.035 Uiso 1 1 d GR . . . .
H6B H 0.520386 0.830531 0.029935 0.035 Uiso 1 1 d GR . . . .
N7 N 0.6710(17) 0.9923(6) 0.1591(11) 0.031(8) Uani 1 1 d . U . . .
C1 C 0.863(2) 0.5011(8) 0.2317(14) 0.020(5) Uani 1 1 d . U . . .
C2 C 0.750(3) 0.3352(10) -0.129(2) 0.026(6) Uani 1 1 d . U . . .
H2 H 0.817683 0.273625 -0.138202 0.031 Uiso 1 1 calc R . . . .
C3 C 0.613(3) 0.3088(10) -0.169(2) 0.029(7) Uani 1 1 d . U . . .
H3 H 0.585540 0.228227 -0.198166 0.035 Uiso 1 1 calc R . . . .
C4 C 0.501(2) 0.3983(7) -0.1713(14) 0.030(7) Uani 1 1 d . U . . .
H4 H 0.404564 0.380511 -0.202720 0.036 Uiso 1 1 calc R . . . .
C5 C 0.556(3) 0.5162(11) -0.1196(19) 0.028(6) Uani 1 1 d . U . . .
H5 H 0.491856 0.580324 -0.114783 0.033 Uiso 1 1 calc R . . . .
C6 C 0.697(3) 0.5377(10) -0.0776(19) 0.021(6) Uani 1 1 d . U . . .
C7 C 0.765(3) 0.6522(10) -0.0206(17) 0.024(6) Uani 1 1 d . U . . .
C8 C 0.820(2) 0.8362(8) 0.0679(14) 0.016(6) Uani 1 1 d . U . . .
C9 C 0.806(2) 0.9675(8) 0.1171(13) 0.022(5) Uani 1 1 d . U . . .
C10 C 0.647(2) 1.1111(7) 0.1962(15) 0.035(10) Uani 1 1 d . U . . .
H10 H 0.558999 1.132702 0.231119 0.042 Uiso 1 1 calc R . . . .
C11 C 0.746(2) 1.2007(7) 0.1853(14) 0.025(10) Uani 1 1 d . U . . .
H11 H 0.718607 1.280886 0.204533 0.029 Uiso 1 1 calc R . . . .
C12 C 0.886(2) 1.1729(9) 0.1455(15) 0.029(11) Uani 1 1 d . U . . .
H12 H 0.956412 1.232608 0.139948 0.034 Uiso 1 1 calc R . . . .
C13 C 0.915(2) 1.0502(8) 0.1142(15) 0.026(8) Uani 1 1 d . U . . .
H13 H 1.009360 1.025812 0.091661 0.032 Uiso 1 1 calc R . . . .
Fe1' Fe 0.500000 1.000000 0.500000 0.021(3) Uani 1 2 d S TU P . .
S1' S 0.2864(6) 0.9747(2) 0.1293(4) 0.032(3) Uani 1 1 d . U . . .
N1' N 0.407(2) 1.0037(7) 0.3528(13) 0.021(5) Uani 1 1 d . U . . .
N2' N 0.3016(18) 1.0454(6) 0.5681(11) 0.022(5) Uani 1 1 d . U . . .
N3' N 0.4090(17) 0.8404(6) 0.4866(11) 0.023(6) Uani 1 1 d . U . . .
N4' N 0.4392(18) 0.7229(6) 0.4329(12) 0.028(7) Uani 1 1 d . U . . .
N5' N 0.2055(19) 0.7259(7) 0.4862(12) 0.021(7) Uani 1 1 d . U . . .
N6' N 0.066(2) 0.6920(6) 0.5152(19) 0.038(8) Uani 1 1 d . U . . .
H6'A H 0.009554 0.654082 0.450036 0.046 Uiso 1 1 d GR . . . .
H6'B H 0.069024 0.650182 0.561936 0.046 Uiso 1 1 d GR . . . .
N7' N 0.163(2) 0.4865(8) 0.3521(16) 0.035(6) Uani 1 1 d . U . . .
C1' C 0.351(3) 0.9895(9) 0.2622(16) 0.020(5) Uani 1 1 d . U . . .
C2' C 0.259(2) 1.1585(7) 0.6120(14) 0.032(10) Uani 1 1 d . U . . .
H2' H 0.321528 1.224459 0.609014 0.039 Uiso 1 1 calc R . . . .
C3' C 0.120(2) 1.1763(9) 0.6626(16) 0.049(11) Uani 1 1 d . U . . .
H3' H 0.095106 1.253778 0.697760 0.059 Uiso 1 1 calc R . . . .
C4' C 0.023(2) 1.0829(8) 0.6606(16) 0.037(11) Uani 1 1 d . U . . .
H4' H -0.069900 1.096615 0.690211 0.045 Uiso 1 1 calc R . . . .
C5' C 0.064(2) 0.9659(8) 0.6139(15) 0.037(10) Uani 1 1 d . U . . .
H5' H 0.001151 0.899080 0.612584 0.045 Uiso 1 1 calc R . . . .
C6' C 0.206(2) 0.9555(8) 0.5690(15) 0.024(8) Uani 1 1 d . U . . .
C7' C 0.271(2) 0.8399(8) 0.5185(14) 0.022(8) Uani 1 1 d . U . . .
C8' C 0.319(2) 0.6576(8) 0.4359(15) 0.028(7) Uani 1 1 d . U . . .
C9' C 0.297(3) 0.5255(9) 0.3857(18) 0.022(5) Uani 1 1 d . U . . .
C10' C 0.141(2) 0.3669(8) 0.3103(14) 0.031(7) Uani 1 1 d . U . . .
H10' H 0.044510 0.337620 0.285669 0.038 Uiso 1 1 calc R . . . .
C11' C 0.255(3) 0.2861(9) 0.303(2) 0.037(8) Uani 1 1 d . U . . .
H11' H 0.237097 0.203711 0.276361 0.044 Uiso 1 1 calc R . . . .
C12' C 0.393(3) 0.3312(9) 0.335(2) 0.048(8) Uani 1 1 d . U . . .
H12' H 0.470715 0.278050 0.329010 0.058 Uiso 1 1 calc R . . . .
C13' C 0.427(2) 0.4570(8) 0.3792(14) 0.034(7) Uani 1 1 d . U . . .
H13' H 0.522920 0.489419 0.400651 0.041 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 1.956(11) . ?
Fe1 N1 1.956(11) 2_765 ?
Fe1 N2 2.01(2) . ?
Fe1 N2 2.01(2) 2_765 ?
Fe1 N3 1.984(7) 2_765 ?
Fe1 N3 1.984(7) . ?
S1 C1 1.632(13) . ?
N1 C1 1.150(17) . ?
N2 C2 1.35(2) . ?
N2 C6 1.390(19) . ?
N3 N4 1.356(17) . ?
N3 C7 1.35(4) . ?
N4 C8 1.32(2) . ?
N5 N6 1.42(3) . ?
N5 C7 1.363(8) . ?
N5 C8 1.35(4) . ?
N6 H6A 0.9049 . ?
N6 H6B 0.8556 . ?
N7 C9 1.348(18) . ?
N7 C10 1.352(8) . ?
C2 H2 0.9300 . ?
C2 C3 1.31(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.44(2) . ?
C4 H4 0.9300 . ?
C4 C5 1.42(2) . ?
C5 H5 0.9300 . ?
C5 C6 1.34(4) . ?
C6 C7 1.44(3) . ?
C8 C9 1.494(10) . ?
C9 C13 1.35(2) . ?
C10 H10 0.9300 . ?
C10 C11 1.36(2) . ?
C11 H11 0.9300 . ?
C11 C12 1.39(2) . ?
C12 H12 0.9300 . ?
C12 C13 1.398(10) . ?
C13 H13 0.9300 . ?
Fe1' N1' 1.93(2) . ?
Fe1' N1' 1.93(2) 2_676 ?
Fe1' N2' 2.029(11) . ?
Fe1' N2' 2.029(11) 2_676 ?
Fe1' N3' 1.940(11) . ?
Fe1' N3' 1.940(11) 2_676 ?
S1' C1' 1.65(2) . ?
N1' C1' 1.16(3) . ?
N2' C2' 1.352(7) . ?
N2' C6' 1.32(2) . ?
N3' N4' 1.393(8) . ?
N3' C7' 1.31(2) . ?
N4' C8' 1.30(2) . ?
N5' N6' 1.386(18) . ?
N5' C7' 1.38(2) . ?
N5' C8' 1.381(13) . ?
N6' H6'A 0.9311 . ?
N6' H6'B 0.8054 . ?
N7' C9' 1.28(3) . ?
N7' C10' 1.352(16) . ?
C2' H2' 0.9300 . ?
C2' C3' 1.42(2) . ?
C3' H3' 0.9300 . ?
C3' C4' 1.35(3) . ?
C4' H4' 0.9300 . ?
C4' C5' 1.392(9) . ?
C5' H5' 0.9300 . ?
C5' C6' 1.41(2) . ?
C6' C7' 1.474(8) . ?
C8' C9' 1.498(17) . ?
C9' C13' 1.42(2) . ?
C10' H10' 0.9300 . ?
C10' C11' 1.39(2) . ?
C11' H11' 0.9300 . ?
C11' C12' 1.33(4) . ?
C12' H12' 0.9300 . ?
C12' C13' 1.435(18) . ?
C13' H13' 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Fe1 N1 180.0(4) . 2_765 ?
N1 Fe1 N2 87.8(6) 2_765 2_765 ?
N1 Fe1 N2 92.2(6) . 2_765 ?
N1 Fe1 N2 92.2(6) 2_765 . ?
N1 Fe1 N2 87.8(6) . . ?
N1 Fe1 N3 94.1(4) . 2_765 ?
N1 Fe1 N3 94.1(4) 2_765 . ?
N1 Fe1 N3 85.9(4) 2_765 2_765 ?
N1 Fe1 N3 85.9(4) . . ?
N2 Fe1 N2 180.0 2_765 . ?
N3 Fe1 N2 81.2(7) . . ?
N3 Fe1 N2 98.8(7) . 2_765 ?
N3 Fe1 N2 98.8(7) 2_765 . ?
N3 Fe1 N2 81.2(7) 2_765 2_765 ?
N3 Fe1 N3 180.0 2_765 . ?
C1 N1 Fe1 170.3(7) . . ?
C2 N2 Fe1 128.4(13) . . ?
C2 N2 C6 115(2) . . ?
C6 N2 Fe1 116.1(13) . . ?
N4 N3 Fe1 137.9(15) . . ?
C7 N3 Fe1 112.3(12) . . ?
C7 N3 N4 109.4(10) . . ?
C8 N4 N3 106.0(16) . . ?
C7 N5 N6 123(2) . . ?
C8 N5 N6 130.8(7) . . ?
C8 N5 C7 106(2) . . ?
N5 N6 H6A 109.8 . . ?
N5 N6 H6B 108.3 . . ?
H6A N6 H6B 101.4 . . ?
C9 N7 C10 114.8(12) . . ?
N1 C1 S1 179.6(15) . . ?
N2 C2 H2 118.3 . . ?
C3 C2 N2 123.5(13) . . ?
C3 C2 H2 118.3 . . ?
C2 C3 H3 118.3 . . ?
C2 C3 C4 123.5(15) . . ?
C4 C3 H3 118.3 . . ?
C3 C4 H4 123.9 . . ?
C5 C4 C3 112(2) . . ?
C5 C4 H4 123.9 . . ?
C4 C5 H5 119.1 . . ?
C6 C5 C4 121.7(12) . . ?
C6 C5 H5 119.1 . . ?
N2 C6 C7 109(2) . . ?
C5 C6 N2 123.3(17) . . ?
C5 C6 C7 127.2(12) . . ?
N3 C7 N5 107(2) . . ?
N3 C7 C6 120.9(11) . . ?
N5 C7 C6 132(2) . . ?
N4 C8 N5 111.0(10) . . ?
N4 C8 C9 125.1(19) . . ?
N5 C8 C9 123.9(18) . . ?
N7 C9 C8 112.4(14) . . ?
N7 C9 C13 125.1(7) . . ?
C13 C9 C8 122.4(12) . . ?
N7 C10 H10 118.1 . . ?
N7 C10 C11 123.7(11) . . ?
C11 C10 H10 118.1 . . ?
C10 C11 H11 119.9 . . ?
C10 C11 C12 120.2(7) . . ?
C12 C11 H11 119.9 . . ?
C11 C12 H12 121.9 . . ?
C11 C12 C13 116.2(15) . . ?
C13 C12 H12 121.9 . . ?
C9 C13 C12 119.3(13) . . ?
C9 C13 H13 120.4 . . ?
C12 C13 H13 120.4 . . ?
N1' Fe1' N1' 180.0 . 2_676 ?
N1' Fe1' N2' 87.9(6) 2_676 2_676 ?
N1' Fe1' N2' 92.1(6) . 2_676 ?
N1' Fe1' N2' 92.1(6) 2_676 . ?
N1' Fe1' N2' 87.9(6) . . ?
N1' Fe1' N3' 88.1(6) . . ?
N1' Fe1' N3' 88.1(6) 2_676 2_676 ?
N1' Fe1' N3' 91.9(6) 2_676 . ?
N1' Fe1' N3' 91.9(6) . 2_676 ?
N2' Fe1' N2' 180.0 2_676 . ?
N3' Fe1' N2' 99.8(4) . 2_676 ?
N3' Fe1' N2' 80.2(4) . . ?
N3' Fe1' N2' 80.2(4) 2_676 2_676 ?
N3' Fe1' N2' 99.8(4) 2_676 . ?
N3' Fe1' N3' 180.0 . 2_676 ?
C1' N1' Fe1' 171.0(9) . . ?
C2' N2' Fe1' 126.0(11) . . ?
C6' N2' Fe1' 116.5(5) . . ?
C6' N2' C2' 117.5(12) . . ?
N4' N3' Fe1' 136.7(9) . . ?
C7' N3' Fe1' 114.5(5) . . ?
C7' N3' N4' 107.5(13) . . ?
C8' N4' N3' 106.6(10) . . ?
C7' N5' N6' 125.5(8) . . ?
C7' N5' C8' 103.0(14) . . ?
C8' N5' N6' 131.0(9) . . ?
N5' N6' H6'A 109.9 . . ?
N5' N6' H6'B 113.2 . . ?
H6'A N6' H6'B 110.9 . . ?
C9' N7' C10' 118.1(14) . . ?
N1' C1' S1' 174(2) . . ?
N2' C2' H2' 120.1 . . ?
N2' C2' C3' 119.8(13) . . ?
C3' C2' H2' 120.1 . . ?
C2' C3' H3' 119.4 . . ?
C4' C3' C2' 121.2(8) . . ?
C4' C3' H3' 119.4 . . ?
C3' C4' H4' 120.2 . . ?
C3' C4' C5' 119.7(14) . . ?
C5' C4' H4' 120.2 . . ?
C4' C5' H5' 122.2 . . ?
C4' C5' C6' 115.5(15) . . ?
C6' C5' H5' 122.2 . . ?
N2' C6' C5' 126.1(7) . . ?
N2' C6' C7' 109.7(13) . . ?
C5' C6' C7' 124.2(14) . . ?
N3' C7' N5' 110.8(7) . . ?
N3' C7' C6' 118.9(14) . . ?
N5' C7' C6' 129.9(16) . . ?
N4' C8' N5' 112.0(9) . . ?
N4' C8' C9' 126.2(10) . . ?
N5' C8' C9' 121.7(15) . . ?
N7' C9' C8' 117.5(13) . . ?
N7' C9' C13' 126.9(12) . . ?
C13' C9' C8' 116(2) . . ?
N7' C10' H10' 118.8 . . ?
N7' C10' C11' 122(2) . . ?
C11' C10' H10' 118.8 . . ?
C10' C11' H11' 121.3 . . ?
C12' C11' C10' 117.4(12) . . ?
C12' C11' H11' 121.3 . . ?
C11' C12' H12' 118.1 . . ?
C11' C12' C13' 123.8(15) . . ?
C13' C12' H12' 118.1 . . ?
C9' C13' C12' 111.2(19) . . ?
C9' C13' H13' 124.4 . . ?
C12' C13' H13' 124.4 . . ?

_olex2_exptl_crystal_mounting_method 
'Crystal was mounted inside a Diamond Anvil Cell'
_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT029_polymorph_b_23_4kbar_mp 
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.226 Why?  
RESPONSE: Data were measured inside a diamond anvil cell limiting access
to diffraction geometries
;
_vrf_PLAT088_polymorph_b_23_4kbar_mp 
;
PROBLEM: Poor Data / Parameter Ratio ....................       3.60 Note  
RESPONSE: Sample undergoes a single crystal to single crystal transformation
between 11.0 kbar and 13.5 kbar with a coupled loss in symmetry. Reduction in
symmetry to triclinic P-1 reduces the completeness of the data and doubles
the number of atoms in the asymmetric unit
;
_vrf_PLAT341_polymorph_b_23_4kbar_mp 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02515 Ang.  
RESPONSE: Diffraction quality beginning to diminish at higher pressures resulting
in lower confidence levels in atomic positioning in the model. Data still solve and 
with stable least squares minimisation with the exception of the requirement of
some additional similarity constraints
;
_vrf_PLAT911_polymorph_b_23_4kbar_mp 
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600       3158 Report
RESPONSE: Relflections are compromised by not only the accessible geometries
but also coincidence with reflections from the diamond crystals. These 
pathological cases have been removed from the data
;

####################################################################### 
# 
# 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_polyd_1_8kbar
_database_code_depnum_ccdc_archive 'CCDC 2086321'
loop_
_audit_author_name
_audit_author_address
'Hazel Sparkes'
;University of Bristol
United Kingdom
;
_audit_update_record             
;
2021-05-27 deposited with the CCDC.	2021-07-12 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT029_polyd_1_8kbar       
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.545 Why?
RESPONSE: The diffraction data have been collected on a sample  loaded into a diamond anvil cell. This severely impacts the  accessible diffraction geometries for the crystal and reduces  the overall completeness. Measures have been taken to minimise  the impact of this, including measuring the dataset with short  wavelength Ag X-radiation.
;
_vrf_PLAT088_polyd_1_8kbar       
;
PROBLEM: Poor Data / Parameter Ratio ....................       6.68 Note
RESPONSE: Data were collected within a diamond anvil cell.
;
_vrf_PLAT911_polyd_1_8kbar       
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.596       1706 Report
RESPONSE: Relflections are compromised by not only the accessible geometries but also coincidence with reflections from the diamond crystals. These  pathological cases have been removed from the data.
;
# Added during the CSD deposition process: Thursday 27 May 2021 03:26 PM
# end Validation Reply Form

_audit_creation_date             2021-03-18
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C13 H10 Fe0.5 N7 S)'
_chemical_formula_sum            'C26 H20 Fe N14 S2'
_chemical_formula_weight         648.53
_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 0.0013 0.0009 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0030 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.0831 0.0770 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.2928 0.5488 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.760(2)
_cell_length_b                   15.808(6)
_cell_length_c                   17.253(4)
_cell_angle_alpha                90
_cell_angle_beta                 106.721(12)
_cell_angle_gamma                90
_cell_volume                     2810.5(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6977
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      38.635
_cell_measurement_theta_min      5.154
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.382
_exptl_absorpt_correction_T_max  0.7444
_exptl_absorpt_correction_T_min  0.6216
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016) was used for absorption correction.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0567
_diffrn_reflns_av_unetI/netI     0.0436
_diffrn_reflns_Laue_measured_fraction_full 0.545
_diffrn_reflns_Laue_measured_fraction_max 0.545
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23079
_diffrn_reflns_point_group_measured_fraction_full 0.545
_diffrn_reflns_point_group_measured_fraction_max 0.545
_diffrn_reflns_theta_full        19.536
_diffrn_reflns_theta_max         19.536
_diffrn_reflns_theta_min         1.559
_diffrn_ambient_temperature      296.15
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.545
_diffrn_measured_fraction_theta_max 0.545
_diffrn_measurement_device       'four-circle Huber diffractometer'
_diffrn_measurement_device_type  'Bruker APEX2 area detector'
_diffrn_measurement_method       'φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56086
_diffrn_source                   'microfocus sealed X-ray tube Ag'
_diffrn_source_current           0.6
_diffrn_source_power             0.03
_diffrn_source_type              'Incoatec I\ms Ag'
_diffrn_source_voltage           50.0
_diffrn_special_details          
;
Data collection inside a diamond anvil cell at high
 pressure ~ 1.8 kbar.
;
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2070
_reflns_number_total             2717
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'APEX2 (Bruker 2013)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XS  (Sheldrick, 2008)'
_refine_diff_density_max         0.262
_refine_diff_density_min         -0.242
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         2717
_refine_ls_number_restraints     351
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0396
_refine_ls_restrained_S_all      0.996
_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)+(0.0353P)²+3.5677P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0925
_refine_ls_wR_factor_ref         0.1028
_refine_special_details          
;
There is a miinor disorder in the NCS ligand requiring 2 
 positions of S atom for refinement.
 The sample is held within a diamond anvil cell therefore
 the completeness of the data collection is reduced
 from ideal, but the structure solution and refinement
 are performed without difficulty.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2. Restrained distances
 S2-C14 \\sim S2A-C14
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(S2) = Uanis(S2A)
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(S2A)=1-FVAR(1)
 Sof(S2)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C15(H15), C16(H16), C17(H17), C18(H18),
 C23(H23), C24(H24), C25(H25), C26(H26), C13(H13), C12(H12), C10(H10), C11(H11)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.000000 0.500000 0.000000 0.0294(3) Uani 1 2 d S . P . .
Fe2 Fe 0.000000 0.500000 0.500000 0.0296(4) Uani 1 2 d S . P . .
S1 S -0.16966(10) 0.43149(11) 0.22481(8) 0.0444(5) Uani 1 1 d . . . . .
S2 S 0.4538(12) 0.525(2) 0.6579(15) 0.060(2) Uani 0.21(3) 1 d D . P A 1
N1 N -0.0513(3) 0.4636(3) 0.1048(2) 0.0430(14) Uani 1 1 d . . . . .
N2 N 0.1306(3) 0.5986(3) 0.0699(2) 0.0300(13) Uani 1 1 d . . . . .
N3 N 0.1863(3) 0.4395(3) 0.0410(2) 0.0348(12) Uani 1 1 d . . . . .
N4 N 0.2353(3) 0.3647(3) 0.0236(2) 0.0368(13) Uani 1 1 d . . . . .
N5 N 0.3959(3) 0.4493(3) 0.0828(2) 0.0331(13) Uani 1 1 d . . . . .
N6 N 0.5219(3) 0.4852(4) 0.1189(3) 0.0501(17) Uani 1 1 d . . . . .
H6A H 0.535(4) 0.473(4) 0.171(3) 0.060 Uiso 1 1 d . U . . .
H6B H 0.576(4) 0.454(4) 0.102(3) 0.060 Uiso 1 1 d . U . . .
N8 N 0.1918(3) 0.5259(3) 0.5734(2) 0.0472(15) Uani 1 1 d . . . . .
N9 N 0.0147(3) 0.6032(3) 0.4196(2) 0.0334(14) Uani 1 1 d . . . . .
N10 N 0.0844(3) 0.4412(3) 0.4149(2) 0.0312(12) Uani 1 1 d . . . . .
N11 N 0.1276(3) 0.3630(3) 0.4022(2) 0.0356(13) Uani 1 1 d . . . . .
N12 N 0.1730(3) 0.4524(3) 0.3174(2) 0.0298(13) Uani 1 1 d . . . . .
N13 N 0.2152(4) 0.4913(3) 0.2556(3) 0.0452(16) Uani 1 1 d . . . . .
H13A H 0.162(4) 0.488(4) 0.211(3) 0.054 Uiso 1 1 d . U . . .
H13B H 0.280(4) 0.468(4) 0.252(3) 0.054 Uiso 1 1 d . U . . .
N14 N 0.2962(3) 0.3196(3) 0.2531(2) 0.0406(14) Uani 1 1 d . . . . .
C1 C -0.1027(3) 0.4504(4) 0.1536(3) 0.0303(16) Uani 1 1 d . . . . .
C2 C 0.0962(4) 0.6757(4) 0.0870(3) 0.0385(16) Uani 1 1 d . . . . .
H2 H 0.008734 0.689994 0.068901 0.046 Uiso 1 1 calc R U . . .
C3 C 0.1813(4) 0.7354(4) 0.1294(3) 0.0510(18) Uani 1 1 d . . . . .
H3 H 0.153149 0.788746 0.139783 0.061 Uiso 1 1 calc R U . . .
C4 C 0.3109(5) 0.7130(5) 0.1562(4) 0.059(2) Uani 1 1 d . . . . .
H4 H 0.371990 0.751533 0.185199 0.071 Uiso 1 1 calc R U . . .
C5 C 0.3488(4) 0.6348(5) 0.1402(3) 0.0489(19) Uani 1 1 d . . . . .
H5 H 0.435963 0.619841 0.158011 0.059 Uiso 1 1 calc R U . . .
C6 C 0.2582(3) 0.5772(4) 0.0974(3) 0.0317(15) Uani 1 1 d . . . . .
C7 C 0.2831(3) 0.4929(4) 0.0753(3) 0.0279(14) Uani 1 1 d . . . . .
C8 C 0.3633(3) 0.3722(4) 0.0499(3) 0.0328(14) Uani 1 1 d . . . . .
C14 C 0.2961(4) 0.5339(4) 0.6134(3) 0.0409(17) Uani 1 1 d D . . . .
C15 C -0.0275(4) 0.6796(5) 0.4237(3) 0.0396(16) Uani 1 1 d . . . . .
H15 H -0.070327 0.691333 0.462184 0.047 Uiso 1 1 calc R U . . .
C16 C -0.0116(4) 0.7448(5) 0.3728(3) 0.0437(17) Uani 1 1 d . . . . .
H16 H -0.039837 0.799546 0.378080 0.052 Uiso 1 1 calc R U . . .
C17 C 0.0475(4) 0.7247(5) 0.3149(3) 0.0488(18) Uani 1 1 d . . . . .
H17 H 0.057660 0.766155 0.278939 0.059 Uiso 1 1 calc R U . . .
C18 C 0.0909(4) 0.6463(5) 0.3089(3) 0.0422(17) Uani 1 1 d . . . . .
H18 H 0.133447 0.634294 0.270331 0.051 Uiso 1 1 calc R U . . .
C19 C 0.0723(3) 0.5821(4) 0.3610(3) 0.0311(13) Uani 1 1 d . . . . .
C20 C 0.1110(3) 0.4969(4) 0.3640(3) 0.0283(13) Uani 1 1 d . . . . .
C21 C 0.1815(4) 0.3719(4) 0.3428(3) 0.0281(13) Uani 1 1 d . . . . .
C22 C 0.2373(3) 0.3000(4) 0.3097(3) 0.0306(15) Uani 1 1 d . . . . .
C23 C 0.3423(5) 0.2523(6) 0.2220(4) 0.059(2) Uani 1 1 d . . . . .
H23 H 0.384986 0.263210 0.183248 0.070 Uiso 1 1 calc R U . . .
C24 C 0.3321(5) 0.1710(5) 0.2419(3) 0.057(2) Uani 1 1 d . . . . .
H24 H 0.363939 0.127771 0.216372 0.069 Uiso 1 1 calc R U . . .
C25 C 0.2732(4) 0.1532(5) 0.3012(4) 0.0563(19) Uani 1 1 d . . . . .
H25 H 0.265545 0.097848 0.317528 0.068 Uiso 1 1 calc R U . . .
C26 C 0.2262(4) 0.2195(5) 0.3353(3) 0.0435(17) Uani 1 1 d . . . . .
H26 H 0.186877 0.209694 0.375939 0.052 Uiso 1 1 calc R U . . .
N7 N 0.5747(3) 0.3323(4) 0.0468(3) 0.0524(15) Uani 1 1 d . . . . .
C9 C 0.4527(4) 0.3045(5) 0.0410(3) 0.0398(16) Uani 1 1 d . . . . .
C13 C 0.4132(5) 0.2226(5) 0.0283(3) 0.0584(19) Uani 1 1 d . . . . .
H13 H 0.328756 0.207377 0.026124 0.070 Uiso 1 1 calc R U . . .
C12 C 0.5006(5) 0.1624(5) 0.0186(3) 0.070(2) Uani 1 1 d . . . . .
H12 H 0.476250 0.106058 0.009062 0.084 Uiso 1 1 calc R U . . .
C10 C 0.6566(5) 0.2708(6) 0.0378(4) 0.072(2) Uani 1 1 d . . . . .
H10 H 0.741514 0.286466 0.041700 0.086 Uiso 1 1 calc R U . . .
C11 C 0.6253(5) 0.1883(6) 0.0235(4) 0.074(3) Uani 1 1 d . . . . .
H11 H 0.686672 0.149545 0.017132 0.088 Uiso 1 1 calc R U . . .
S2A S 0.4421(5) 0.5543(9) 0.6716(4) 0.060(2) Uani 0.79(3) 1 d D . P A 2


_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 2.116(4) . ?
Fe1 N1 2.116(4) 3_565 ?
Fe1 N2 2.210(4) 3_565 ?
Fe1 N2 2.210(4) . ?
Fe1 N3 2.149(3) 3_565 ?
Fe1 N3 2.149(3) . ?
Fe2 N8 2.127(4) . ?
Fe2 N8 2.127(4) 3_566 ?
Fe2 N9 2.176(5) 3_566 ?
Fe2 N9 2.176(5) . ?
Fe2 N10 2.147(4) 3_566 ?
Fe2 N10 2.147(4) . ?
S1 C1 1.621(4) . ?
S2 C14 1.655(13) . ?
N1 C1 1.152(5) . ?
N2 C2 1.332(7) . ?
N2 C6 1.360(5) . ?
N3 N4 1.363(6) . ?
N3 C7 1.340(6) . ?
N4 C8 1.325(5) . ?
N5 N6 1.436(5) . ?
N5 C7 1.369(5) . ?
N5 C8 1.348(7) . ?
N6 H6A 0.89(5) . ?
N6 H6B 0.87(5) . ?
N8 C14 1.143(6) . ?
N9 C15 1.299(8) . ?
N9 C19 1.371(6) . ?
N10 N11 1.360(6) . ?
N10 C20 1.333(7) . ?
N11 C21 1.323(5) . ?
N12 N13 1.413(5) . ?
N12 C20 1.377(6) . ?
N12 C21 1.341(7) . ?
N13 H13A 0.81(5) . ?
N13 H13B 0.81(5) . ?
N14 C22 1.345(6) . ?
N14 C23 1.349(9) . ?
C2 H2 0.9300 . ?
C2 C3 1.372(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.383(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.354(9) . ?
C5 H5 0.9300 . ?
C5 C6 1.382(8) . ?
C6 C7 1.432(8) . ?
C8 C9 1.476(8) . ?
C14 S2A 1.635(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.397(9) . ?
C16 H16 0.9300 . ?
C16 C17 1.367(7) . ?
C17 H17 0.9300 . ?
C17 C18 1.338(9) . ?
C18 H18 0.9300 . ?
C18 C19 1.407(8) . ?
C19 C20 1.406(8) . ?
C21 C22 1.474(8) . ?
C22 C26 1.363(9) . ?
C23 H23 0.9300 . ?
C23 C24 1.344(10) . ?
C24 H24 0.9300 . ?
C24 C25 1.379(8) . ?
C25 H25 0.9300 . ?
C25 C26 1.368(9) . ?
C26 H26 0.9300 . ?
N7 C9 1.360(6) . ?
N7 C10 1.352(8) . ?
C9 C13 1.361(9) . ?
C13 H13 0.9300 . ?
C13 C12 1.381(8) . ?
C12 H12 0.9300 . ?
C12 C11 1.381(9) . ?
C10 H10 0.9300 . ?
C10 C11 1.352(10) . ?
C11 H11 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Fe1 N1 180.0 . 3_565 ?
N1 Fe1 N2 90.37(15) 3_565 3_565 ?
N1 Fe1 N2 90.37(15) . . ?
N1 Fe1 N2 89.63(15) . 3_565 ?
N1 Fe1 N2 89.63(15) 3_565 . ?
N1 Fe1 N3 87.38(15) . 3_565 ?
N1 Fe1 N3 87.38(15) 3_565 . ?
N1 Fe1 N3 92.62(15) . . ?
N1 Fe1 N3 92.62(15) 3_565 3_565 ?
N2 Fe1 N2 180.0 3_565 . ?
N3 Fe1 N2 104.62(16) 3_565 . ?
N3 Fe1 N2 75.38(16) 3_565 3_565 ?
N3 Fe1 N2 104.61(16) . 3_565 ?
N3 Fe1 N2 75.38(16) . . ?
N3 Fe1 N3 180.0 3_565 . ?
N8 Fe2 N8 180.0 . 3_566 ?
N8 Fe2 N9 89.97(15) . . ?
N8 Fe2 N9 89.97(15) 3_566 3_566 ?
N8 Fe2 N9 90.03(15) 3_566 . ?
N8 Fe2 N9 90.03(15) . 3_566 ?
N8 Fe2 N10 87.81(15) 3_566 3_566 ?
N8 Fe2 N10 87.81(15) . . ?
N8 Fe2 N10 92.19(15) 3_566 . ?
N8 Fe2 N10 92.18(15) . 3_566 ?
N9 Fe2 N9 180.0 . 3_566 ?
N10 Fe2 N9 103.50(17) 3_566 . ?
N10 Fe2 N9 76.51(17) . . ?
N10 Fe2 N9 76.51(17) 3_566 3_566 ?
N10 Fe2 N9 103.49(17) . 3_566 ?
N10 Fe2 N10 180.0(3) 3_566 . ?
C1 N1 Fe1 166.4(4) . . ?
C2 N2 Fe1 126.3(3) . . ?
C2 N2 C6 117.9(5) . . ?
C6 N2 Fe1 115.8(4) . . ?
N4 N3 Fe1 134.2(3) . . ?
C7 N3 Fe1 113.4(3) . . ?
C7 N3 N4 110.1(3) . . ?
C8 N4 N3 106.0(5) . . ?
C7 N5 N6 122.9(5) . . ?
C8 N5 N6 129.7(4) . . ?
C8 N5 C7 107.4(3) . . ?
N5 N6 H6A 102(3) . . ?
N5 N6 H6B 106(4) . . ?
H6A N6 H6B 107(5) . . ?
C14 N8 Fe2 175.3(5) . . ?
C15 N9 Fe2 124.9(3) . . ?
C15 N9 C19 120.3(5) . . ?
C19 N9 Fe2 114.8(4) . . ?
N11 N10 Fe2 137.3(3) . . ?
C20 N10 Fe2 112.2(4) . . ?
C20 N10 N11 110.2(4) . . ?
C21 N11 N10 106.0(5) . . ?
C20 N12 N13 122.2(5) . . ?
C21 N12 N13 130.8(4) . . ?
C21 N12 C20 107.1(4) . . ?
N12 N13 H13A 113(4) . . ?
N12 N13 H13B 110(4) . . ?
H13A N13 H13B 106(5) . . ?
C22 N14 C23 114.3(6) . . ?
N1 C1 S1 177.8(4) . . ?
N2 C2 H2 117.9 . . ?
N2 C2 C3 124.3(4) . . ?
C3 C2 H2 117.9 . . ?
C2 C3 H3 121.4 . . ?
C2 C3 C4 117.1(6) . . ?
C4 C3 H3 121.4 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.0(6) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.2(4) . . ?
C6 C5 H5 119.9 . . ?
N2 C6 C5 120.6(5) . . ?
N2 C6 C7 112.7(4) . . ?
C5 C6 C7 126.7(4) . . ?
N3 C7 N5 106.2(4) . . ?
N3 C7 C6 121.5(3) . . ?
N5 C7 C6 132.2(4) . . ?
N4 C8 N5 110.2(4) . . ?
N4 C8 C9 122.9(6) . . ?
N5 C8 C9 126.9(4) . . ?
N8 C14 S2 165.6(13) . . ?
N8 C14 S2A 174.8(8) . . ?
N9 C15 H15 118.5 . . ?
N9 C15 C16 123.0(5) . . ?
C16 C15 H15 118.5 . . ?
C15 C16 H16 121.5 . . ?
C17 C16 C15 117.0(7) . . ?
C17 C16 H16 121.5 . . ?
C16 C17 H17 119.4 . . ?
C18 C17 C16 121.2(6) . . ?
C18 C17 H17 119.4 . . ?
C17 C18 H18 119.9 . . ?
C17 C18 C19 120.1(5) . . ?
C19 C18 H18 119.9 . . ?
N9 C19 C18 118.2(7) . . ?
N9 C19 C20 113.4(4) . . ?
C20 C19 C18 128.3(5) . . ?
N10 C20 N12 106.2(6) . . ?
N10 C20 C19 122.7(4) . . ?
N12 C20 C19 131.0(4) . . ?
N11 C21 N12 110.5(5) . . ?
N11 C21 C22 122.4(6) . . ?
N12 C21 C22 127.1(4) . . ?
N14 C22 C21 115.6(6) . . ?
N14 C22 C26 123.6(5) . . ?
C26 C22 C21 120.8(5) . . ?
N14 C23 H23 117.0 . . ?
C24 C23 N14 125.9(6) . . ?
C24 C23 H23 117.0 . . ?
C23 C24 H24 120.9 . . ?
C23 C24 C25 118.3(6) . . ?
C25 C24 H24 120.9 . . ?
C24 C25 H25 121.0 . . ?
C26 C25 C24 118.0(8) . . ?
C26 C25 H25 121.0 . . ?
C22 C26 C25 119.9(6) . . ?
C22 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C10 N7 C9 114.0(6) . . ?
N7 C9 C8 113.7(6) . . ?
N7 C9 C13 124.7(5) . . ?
C13 C9 C8 121.6(4) . . ?
C9 C13 H13 120.6 . . ?
C9 C13 C12 118.9(6) . . ?
C12 C13 H13 120.6 . . ?
C13 C12 H12 120.9 . . ?
C11 C12 C13 118.2(8) . . ?
C11 C12 H12 120.9 . . ?
N7 C10 H10 117.3 . . ?
C11 C10 N7 125.3(6) . . ?
C11 C10 H10 117.3 . . ?
C12 C11 H11 120.5 . . ?
C10 C11 C12 118.9(6) . . ?
C10 C11 H11 120.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N2 C2 C3 -178.8(4) . . . . ?
Fe1 N2 C6 C5 178.5(4) . . . . ?
Fe1 N2 C6 C7 -0.3(5) . . . . ?
Fe1 N3 N4 C8 163.0(4) . . . . ?
Fe1 N3 C7 N5 -167.9(3) . . . . ?
Fe1 N3 C7 C6 12.6(5) . . . . ?
Fe2 N9 C15 C16 177.4(4) . . . . ?
Fe2 N9 C19 C18 -177.1(3) . . . . ?
Fe2 N9 C19 C20 0.1(5) . . . . ?
Fe2 N10 N11 C21 -173.5(3) . . . . ?
Fe2 N10 C20 N12 175.5(2) . . . . ?
Fe2 N10 C20 C19 -7.5(5) . . . . ?
N2 C2 C3 C4 -0.3(9) . . . . ?
N2 C6 C7 N3 -8.3(6) . . . . ?
N2 C6 C7 N5 172.4(5) . . . . ?
N3 N4 C8 N5 -0.4(6) . . . . ?
N3 N4 C8 C9 -178.9(5) . . . . ?
N4 N3 C7 N5 -2.5(5) . . . . ?
N4 N3 C7 C6 178.0(4) . . . . ?
N4 C8 C9 N7 159.7(5) . . . . ?
N4 C8 C9 C13 -20.3(8) . . . . ?
N5 C8 C9 N7 -18.6(8) . . . . ?
N5 C8 C9 C13 161.4(5) . . . . ?
N6 N5 C7 N3 -178.6(4) . . . . ?
N6 N5 C7 C6 0.8(8) . . . . ?
N6 N5 C8 N4 179.7(4) . . . . ?
N6 N5 C8 C9 -1.8(9) . . . . ?
N9 C15 C16 C17 2.4(8) . . . . ?
N9 C19 C20 N10 5.0(6) . . . . ?
N9 C19 C20 N12 -178.7(4) . . . . ?
N10 N11 C21 N12 -0.4(5) . . . . ?
N10 N11 C21 C22 -178.3(4) . . . . ?
N11 N10 C20 N12 0.1(5) . . . . ?
N11 N10 C20 C19 177.1(4) . . . . ?
N11 C21 C22 N14 -175.9(4) . . . . ?
N11 C21 C22 C26 5.1(7) . . . . ?
N12 C21 C22 N14 6.6(7) . . . . ?
N12 C21 C22 C26 -172.4(4) . . . . ?
N13 N12 C20 N10 179.5(4) . . . . ?
N13 N12 C20 C19 2.8(7) . . . . ?
N13 N12 C21 N11 -179.3(4) . . . . ?
N13 N12 C21 C22 -1.5(8) . . . . ?
N14 C22 C26 C25 -2.0(8) . . . . ?
N14 C23 C24 C25 -2.2(9) . . . . ?
C2 N2 C6 C5 -1.2(7) . . . . ?
C2 N2 C6 C7 179.9(4) . . . . ?
C2 C3 C4 C5 0.0(9) . . . . ?
C3 C4 C5 C6 -0.3(10) . . . . ?
C4 C5 C6 N2 0.9(9) . . . . ?
C4 C5 C6 C7 179.5(6) . . . . ?
C5 C6 C7 N3 173.0(5) . . . . ?
C5 C6 C7 N5 -6.4(9) . . . . ?
C6 N2 C2 C3 1.0(8) . . . . ?
C7 N3 N4 C8 1.8(5) . . . . ?
C7 N5 C8 N4 -1.2(6) . . . . ?
C7 N5 C8 C9 177.3(5) . . . . ?
C8 N5 C7 N3 2.2(5) . . . . ?
C8 N5 C7 C6 -178.3(5) . . . . ?
C8 C9 C13 C12 178.6(5) . . . . ?
C15 N9 C19 C18 3.6(7) . . . . ?
C15 N9 C19 C20 -179.1(4) . . . . ?
C15 C16 C17 C18 -1.7(8) . . . . ?
C16 C17 C18 C19 2.2(8) . . . . ?
C17 C18 C19 N9 -3.1(7) . . . . ?
C17 C18 C19 C20 -179.8(4) . . . . ?
C18 C19 C20 N10 -178.1(5) . . . . ?
C18 C19 C20 N12 -1.8(8) . . . . ?
C19 N9 C15 C16 -3.4(7) . . . . ?
C20 N10 N11 C21 0.2(5) . . . . ?
C20 N12 C21 N11 0.5(5) . . . . ?
C20 N12 C21 C22 178.3(4) . . . . ?
C21 N12 C20 N10 -0.3(5) . . . . ?
C21 N12 C20 C19 -177.0(4) . . . . ?
C21 C22 C26 C25 176.9(4) . . . . ?
C22 N14 C23 C24 1.0(8) . . . . ?
C23 N14 C22 C21 -177.8(4) . . . . ?
C23 N14 C22 C26 1.2(7) . . . . ?
C23 C24 C25 C26 1.2(8) . . . . ?
C24 C25 C26 C22 0.8(8) . . . . ?
N7 C9 C13 C12 -1.5(8) . . . . ?
N7 C10 C11 C12 -1.0(11) . . . . ?
C9 N7 C10 C11 0.5(9) . . . . ?
C9 C13 C12 C11 0.9(9) . . . . ?
C13 C12 C11 C10 0.2(9) . . . . ?
C10 N7 C9 C8 -179.3(5) . . . . ?
C10 N7 C9 C13 0.8(7) . . . . ?

_olex2_exptl_crystal_mounting_method 
'crystal was mounted inside a diamond anvil cell with a small ruby chip.'
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_polyd_7_5kbar
_database_code_depnum_ccdc_archive 'CCDC 2086322'
loop_
_audit_author_name
_audit_author_address
'Hazel Sparkes'
;University of Bristol
United Kingdom
;
_audit_update_record             
;
2021-05-27 deposited with the CCDC.	2021-07-12 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT029_polyd_7_5kbar       
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.576 Why?
RESPONSE: The data were collected with the sample contained  in a diamond anvil cell at high pressure ~7.5 kbar, limiting  the accessible reflections.
;
_vrf_PLAT088_polyd_7_5kbar       
;
PROBLEM: Poor Data / Parameter Ratio ....................       6.69 Note
RESPONSE: Data were collected within a diamond anvil cell.
;
_vrf_PLAT911_polyd_7_5kbar       
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.596       1690 Report
RESPONSE: Relflections are compromised by not only the accessible geometries but also coincidence with reflections from the diamond crystals. These  pathological cases have been removed from the data.
;
# Added during the CSD deposition process: Thursday 27 May 2021 03:26 PM
# end Validation Reply Form

_audit_creation_date             2021-03-18
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C13 H10 Fe0.5 N7 S)'
_chemical_formula_sum            'C26 H20 Fe N14 S2'
_chemical_formula_weight         648.53
_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 0.0015 0.0009 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0030 0.0019 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.0826 0.0763 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.2886 0.5448 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.7361(7)
_cell_length_b                   15.4827(17)
_cell_length_c                   16.6888(11)
_cell_angle_alpha                90
_cell_angle_beta                 107.567(4)
_cell_angle_gamma                90
_cell_volume                     2644.7(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7785
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      19.388
_cell_measurement_theta_min      2.603
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.409
_exptl_absorpt_correction_T_max  0.7444
_exptl_absorpt_correction_T_min  0.6147
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0985 before and 0.0641 after correction.
The Ratio of minimum to maximum transmission is 0.8258.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.629
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0562
_diffrn_reflns_av_unetI/netI     0.0426
_diffrn_reflns_Laue_measured_fraction_full 0.576
_diffrn_reflns_Laue_measured_fraction_max 0.576
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            23039
_diffrn_reflns_point_group_measured_fraction_full 0.576
_diffrn_reflns_point_group_measured_fraction_max 0.576
_diffrn_reflns_theta_full        19.524
_diffrn_reflns_theta_max         19.524
_diffrn_reflns_theta_min         1.448
_diffrn_ambient_temperature      296.15
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.576
_diffrn_measured_fraction_theta_max 0.576
_diffrn_measurement_device       'four-circle Huber diffractometer'
_diffrn_measurement_device_type  'Bruker APEX2 area detector'
_diffrn_measurement_method       'φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56086
_diffrn_source                   'microfocus sealed X-ray tube Ag'
_diffrn_source_current           0.6
_diffrn_source_power             0.03
_diffrn_source_type              'Incoatec I\ms Ag'
_diffrn_source_voltage           50.0
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2123
_reflns_number_total             2697
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XS  (Sheldrick, 2008)'
_refine_diff_density_max         0.281
_refine_diff_density_min         -0.268
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         2697
_refine_ls_number_restraints     346
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0467
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0367P)²+7.6101P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1124
_refine_ls_wR_factor_ref         0.1234
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C15(H15), C16(H16), C17(H17), C18(H18),
 C23(H23), C24(H24), C25(H25), C26(H26), C13(H13), C12(H12), C10(H10), C11(H11)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.000000 0.500000 0.000000 0.0232(3) Uani 1 2 d S TU P . .
Fe2 Fe 0.000000 0.500000 0.500000 0.0215(3) Uani 1 2 d S TU P . .
S1 S -0.17432(13) 0.43197(12) 0.22675(10) 0.0380(5) Uani 1 1 d . U . . .
N1 N -0.0437(4) 0.4634(4) 0.1097(3) 0.0368(15) Uani 1 1 d . U . . .
N2 N 0.1313(4) 0.5998(4) 0.0702(3) 0.0265(13) Uani 1 1 d . U . . .
N3 N 0.1871(4) 0.4391(4) 0.0389(3) 0.0281(13) Uani 1 1 d . U . . .
N4 N 0.2352(4) 0.3631(4) 0.0206(3) 0.0350(15) Uani 1 1 d . U . . .
N5 N 0.3982(3) 0.4510(4) 0.0791(3) 0.0274(12) Uani 1 1 d . U . . .
N6 N 0.5249(4) 0.4879(4) 0.1142(4) 0.0435(17) Uani 1 1 d . U . . .
H6A H 0.547(5) 0.474(5) 0.177(4) 0.052 Uiso 1 1 d R . . . .
H6B H 0.579(6) 0.454(5) 0.094(4) 0.052 Uiso 1 1 d R . . . .
N8 N 0.1811(4) 0.5238(4) 0.5716(3) 0.0323(14) Uani 1 1 d . U . . .
N9 N 0.0069(4) 0.6035(4) 0.4271(3) 0.0262(13) Uani 1 1 d . U . . .
N10 N 0.0787(4) 0.4447(4) 0.4178(3) 0.0259(13) Uani 1 1 d . U . . .
N11 N 0.1238(4) 0.3651(4) 0.4050(3) 0.0295(13) Uani 1 1 d . U . . .
N12 N 0.1734(4) 0.4585(4) 0.3205(3) 0.0260(12) Uani 1 1 d . U . . .
N13 N 0.2185(5) 0.5017(4) 0.2599(4) 0.0386(16) Uani 1 1 d . U . . .
H13A H 0.164(6) 0.494(5) 0.210(4) 0.046 Uiso 1 1 d R . . . .
H13B H 0.288(6) 0.484(5) 0.260(4) 0.046 Uiso 1 1 d R . . . .
N14 N 0.3030(4) 0.3267(4) 0.2566(3) 0.0345(15) Uani 1 1 d . U . . .
C1 C -0.0997(4) 0.4500(4) 0.1578(3) 0.0251(15) Uani 1 1 d . U . . .
C2 C 0.0963(5) 0.6775(5) 0.0904(4) 0.0324(16) Uani 1 1 d . U . . .
H2 H 0.007747 0.691041 0.074085 0.039 Uiso 1 1 calc R . . . .
C3 C 0.1827(5) 0.7385(5) 0.1335(4) 0.0420(18) Uani 1 1 d . U . . .
H3 H 0.153995 0.792502 0.144860 0.050 Uiso 1 1 calc R . . . .
C4 C 0.3139(6) 0.7176(6) 0.1598(5) 0.053(2) Uani 1 1 d . U . . .
H4 H 0.375073 0.757004 0.190655 0.063 Uiso 1 1 calc R . . . .
C5 C 0.3527(5) 0.6391(6) 0.1404(4) 0.047(2) Uani 1 1 d . U . . .
H5 H 0.441012 0.625032 0.156460 0.057 Uiso 1 1 calc R . . . .
C6 C 0.2605(4) 0.5798(4) 0.0964(3) 0.0263(14) Uani 1 1 d . U . . .
C7 C 0.2846(4) 0.4934(4) 0.0727(3) 0.0241(14) Uani 1 1 d . U . . .
C8 C 0.3643(4) 0.3717(5) 0.0467(3) 0.0269(14) Uani 1 1 d . U . . .
C14 C 0.2874(5) 0.5313(4) 0.6122(4) 0.0309(16) Uani 1 1 d . U . . .
C15 C -0.0404(5) 0.6811(5) 0.4325(4) 0.0309(16) Uani 1 1 d . U . . .
H15 H -0.084114 0.690586 0.472064 0.037 Uiso 1 1 calc R . . . .
C16 C -0.0279(5) 0.7487(5) 0.3819(4) 0.0330(16) Uani 1 1 d . U . . .
H16 H -0.061079 0.802960 0.387960 0.040 Uiso 1 1 calc R . . . .
C17 C 0.0340(5) 0.7347(5) 0.3226(4) 0.0373(18) Uani 1 1 d . U . . .
H17 H 0.043598 0.779693 0.288018 0.045 Uiso 1 1 calc R . . . .
C18 C 0.0815(5) 0.6551(5) 0.3139(4) 0.0329(17) Uani 1 1 d . U . . .
H18 H 0.123179 0.645071 0.273366 0.040 Uiso 1 1 calc R . . . .
C19 C 0.0669(4) 0.5884(5) 0.3670(4) 0.0276(15) Uani 1 1 d . U . . .
C20 C 0.1087(4) 0.5025(5) 0.3676(3) 0.0250(14) Uani 1 1 d . U . . .
C21 C 0.1812(5) 0.3757(5) 0.3453(4) 0.0268(14) Uani 1 1 d . U . . .
C22 C 0.2391(4) 0.3040(5) 0.3106(4) 0.0258(15) Uani 1 1 d . U . . .
C23 C 0.3515(6) 0.2600(6) 0.2231(4) 0.046(2) Uani 1 1 d . U . . .
H23 H 0.398356 0.273046 0.186052 0.055 Uiso 1 1 calc R . . . .
C24 C 0.3371(6) 0.1766(6) 0.2393(4) 0.049(2) Uani 1 1 d . U . . .
H24 H 0.369361 0.133658 0.211991 0.059 Uiso 1 1 calc R . . . .
C25 C 0.2737(5) 0.1555(6) 0.2971(4) 0.0454(19) Uani 1 1 d . U . . .
H25 H 0.264114 0.098203 0.310948 0.054 Uiso 1 1 calc R . . . .
C26 C 0.2249(5) 0.2216(5) 0.3338(4) 0.0354(17) Uani 1 1 d . U . . .
H26 H 0.182794 0.210008 0.373783 0.043 Uiso 1 1 calc R . . . .
N7 N 0.5752(4) 0.3267(4) 0.0433(3) 0.0433(16) Uani 1 1 d . U . . .
C9 C 0.4537(5) 0.3020(5) 0.0388(4) 0.0325(15) Uani 1 1 d . U . . .
C13 C 0.4123(6) 0.2176(6) 0.0296(4) 0.0455(18) Uani 1 1 d . U . . .
H13 H 0.327760 0.203378 0.028751 0.055 Uiso 1 1 calc R . . . .
C12 C 0.4981(7) 0.1546(7) 0.0216(5) 0.062(2) Uani 1 1 d . U . . .
H12 H 0.472042 0.097133 0.013495 0.074 Uiso 1 1 calc R . . . .
C10 C 0.6572(6) 0.2627(7) 0.0373(5) 0.058(2) Uani 1 1 d . U . . .
H10 H 0.742815 0.277546 0.041279 0.070 Uiso 1 1 calc R . . . .
C11 C 0.6231(6) 0.1784(7) 0.0257(4) 0.062(2) Uani 1 1 d . U . . .
H11 H 0.683437 0.137274 0.020672 0.075 Uiso 1 1 calc R . . . .
S2A S 0.43932(13) 0.54652(15) 0.66929(11) 0.0542(6) Uani 1 1 d . U . A 2


_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 2.100(5) 3_565 ?
Fe1 N1 2.100(5) . ?
Fe1 N2 2.179(5) 3_565 ?
Fe1 N2 2.179(5) . ?
Fe1 N3 2.135(4) . ?
Fe1 N3 2.135(4) 3_565 ?
Fe2 N8 1.985(4) . ?
Fe2 N8 1.985(4) 3_566 ?
Fe2 N9 2.026(6) 3_566 ?
Fe2 N9 2.026(6) . ?
Fe2 N10 2.007(5) 3_566 ?
Fe2 N10 2.007(5) . ?
S1 C1 1.613(5) . ?
N1 C1 1.157(6) . ?
N2 C2 1.335(8) . ?
N2 C6 1.359(6) . ?
N3 N4 1.357(7) . ?
N3 C7 1.328(7) . ?
N4 C8 1.327(6) . ?
N5 N6 1.427(6) . ?
N5 C7 1.360(6) . ?
N5 C8 1.348(8) . ?
N8 C14 1.144(7) . ?
N9 C15 1.318(9) . ?
N9 C19 1.366(7) . ?
N10 N11 1.365(8) . ?
N10 C20 1.331(8) . ?
N11 C21 1.331(7) . ?
N12 N13 1.415(7) . ?
N12 C20 1.375(8) . ?
N12 C21 1.342(8) . ?
N14 C22 1.335(8) . ?
N14 C23 1.352(10) . ?
C2 C3 1.366(9) . ?
C3 C4 1.382(8) . ?
C4 C5 1.356(11) . ?
C5 C6 1.386(9) . ?
C6 C7 1.441(9) . ?
C8 C9 1.476(8) . ?
C14 S2A 1.638(6) . ?
C15 C16 1.376(9) . ?
C16 C17 1.366(9) . ?
C17 C18 1.357(10) . ?
C18 C19 1.400(9) . ?
C19 C20 1.403(9) . ?
C21 C22 1.473(9) . ?
C22 C26 1.354(10) . ?
C23 C24 1.337(11) . ?
C24 C25 1.378(10) . ?
C25 C26 1.375(11) . ?
N7 C9 1.339(7) . ?
N7 C10 1.350(9) . ?
C9 C13 1.373(10) . ?
C13 C12 1.377(10) . ?
C12 C11 1.373(11) . ?
C10 C11 1.354(12) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Fe1 N1 180.0 3_565 . ?
N1 Fe1 N2 90.05(19) 3_565 3_565 ?
N1 Fe1 N2 89.95(19) . 3_565 ?
N1 Fe1 N2 89.95(19) 3_565 . ?
N1 Fe1 N2 90.05(19) . . ?
N1 Fe1 N3 86.98(19) 3_565 . ?
N1 Fe1 N3 93.02(19) 3_565 3_565 ?
N1 Fe1 N3 86.98(19) . 3_565 ?
N1 Fe1 N3 93.02(19) . . ?
N2 Fe1 N2 180.0 . 3_565 ?
N3 Fe1 N2 75.71(18) 3_565 3_565 ?
N3 Fe1 N2 75.71(18) . . ?
N3 Fe1 N2 104.29(18) . 3_565 ?
N3 Fe1 N2 104.29(18) 3_565 . ?
N3 Fe1 N3 180.0 . 3_565 ?
N8 Fe2 N8 180.0 3_566 . ?
N8 Fe2 N9 90.44(19) . . ?
N8 Fe2 N9 90.44(19) 3_566 3_566 ?
N8 Fe2 N9 89.56(19) . 3_566 ?
N8 Fe2 N9 89.56(19) 3_566 . ?
N8 Fe2 N10 92.70(18) 3_566 . ?
N8 Fe2 N10 92.70(18) . 3_566 ?
N8 Fe2 N10 87.30(19) . . ?
N8 Fe2 N10 87.30(18) 3_566 3_566 ?
N9 Fe2 N9 180.0(2) . 3_566 ?
N10 Fe2 N9 99.9(2) 3_566 . ?
N10 Fe2 N9 80.1(2) . . ?
N10 Fe2 N9 99.9(2) . 3_566 ?
N10 Fe2 N9 80.1(2) 3_566 3_566 ?
N10 Fe2 N10 180.00(16) . 3_566 ?
C1 N1 Fe1 162.2(4) . . ?
C2 N2 Fe1 126.1(4) . . ?
C2 N2 C6 117.5(5) . . ?
C6 N2 Fe1 116.4(4) . . ?
N4 N3 Fe1 134.6(4) . . ?
C7 N3 Fe1 113.5(4) . . ?
C7 N3 N4 109.9(4) . . ?
C8 N4 N3 105.7(6) . . ?
C7 N5 N6 124.1(5) . . ?
C8 N5 N6 129.6(4) . . ?
C8 N5 C7 106.3(4) . . ?
C14 N8 Fe2 175.0(5) . . ?
C15 N9 Fe2 126.5(4) . . ?
C15 N9 C19 118.8(5) . . ?
C19 N9 Fe2 114.6(4) . . ?
N11 N10 Fe2 137.2(4) . . ?
C20 N10 Fe2 112.1(5) . . ?
C20 N10 N11 110.1(5) . . ?
C21 N11 N10 105.8(5) . . ?
C20 N12 N13 121.0(6) . . ?
C21 N12 N13 131.9(5) . . ?
C21 N12 C20 107.0(5) . . ?
C22 N14 C23 114.7(8) . . ?
N1 C1 S1 178.5(5) . . ?
N2 C2 C3 123.9(5) . . ?
C2 C3 C4 118.1(7) . . ?
C5 C4 C3 119.5(7) . . ?
C4 C5 C6 119.9(6) . . ?
N2 C6 C5 121.1(6) . . ?
N2 C6 C7 111.9(5) . . ?
C5 C6 C7 127.0(5) . . ?
N3 C7 N5 107.6(5) . . ?
N3 C7 C6 121.4(4) . . ?
N5 C7 C6 131.1(5) . . ?
N4 C8 N5 110.6(5) . . ?
N4 C8 C9 122.7(7) . . ?
N5 C8 C9 126.7(5) . . ?
N8 C14 S2A 177.5(6) . . ?
N9 C15 C16 122.7(7) . . ?
C17 C16 C15 118.9(7) . . ?
C18 C17 C16 120.1(6) . . ?
C17 C18 C19 119.0(6) . . ?
N9 C19 C18 120.5(7) . . ?
N9 C19 C20 112.2(5) . . ?
C18 C19 C20 127.3(6) . . ?
N10 C20 N12 106.7(6) . . ?
N10 C20 C19 120.2(5) . . ?
N12 C20 C19 133.0(5) . . ?
N11 C21 N12 110.4(5) . . ?
N11 C21 C22 123.1(7) . . ?
N12 C21 C22 126.4(6) . . ?
N14 C22 C21 115.5(7) . . ?
N14 C22 C26 124.5(6) . . ?
C26 C22 C21 120.1(6) . . ?
C24 C23 N14 124.9(7) . . ?
C23 C24 C25 118.8(6) . . ?
C26 C25 C24 118.0(9) . . ?
C22 C26 C25 119.0(8) . . ?
C9 N7 C10 115.6(7) . . ?
N7 C9 C8 115.7(7) . . ?
N7 C9 C13 123.7(6) . . ?
C13 C9 C8 120.5(5) . . ?
C9 C13 C12 118.8(7) . . ?
C11 C12 C13 118.5(10) . . ?
N7 C10 C11 124.4(7) . . ?
C10 C11 C12 119.0(6) . . ?

_olex2_exptl_crystal_mounting_method 
'Crystal was mounted within a diamond anvil cell'
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_polyd_9_6kbar
_database_code_depnum_ccdc_archive 'CCDC 2086323'
loop_
_audit_author_name
_audit_author_address
'Hazel Sparkes'
;University of Bristol
United Kingdom
;
_audit_update_record             
;
2021-05-27 deposited with the CCDC.	2021-07-12 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT029_polyd_9_6kbar       
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.582 Why?
RESPONSE: The data were collected with the sample contained  in a diamond anvil cell at high pressure ~9.6 kbar, limiting  the accessible reflections.
;
_vrf_PLAT088_polyd_9_6kbar       
;
PROBLEM: Poor Data / Parameter Ratio ....................       6.62 Note
RESPONSE: Data were collected within a diamond anvil cell.
;
_vrf_PLAT911_polyd_9_6kbar       
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.596       1638 Report
RESPONSE: Relflections are compromised by not only the accessible geometries but also coincidence with reflections from the diamond crystals. These  pathological cases have been removed from the data.
;
# Added during the CSD deposition process: Thursday 27 May 2021 03:26 PM
# end Validation Reply Form

_audit_creation_date             2021-03-18
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C13 H10 Fe0.5 N7 S)'
_chemical_formula_sum            'C26 H20 Fe N14 S2'
_chemical_formula_weight         648.53
_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 0.0013 0.0009 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0030 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.0831 0.0770 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.2928 0.5488 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.6923(8)
_cell_length_b                   15.3683(18)
_cell_length_c                   16.4865(12)
_cell_angle_alpha                90
_cell_angle_beta                 107.682(4)
_cell_angle_gamma                90
_cell_volume                     2581.1(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7350
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      19.470
_cell_measurement_theta_min      2.620
_shelx_estimated_absorpt_T_max   0.952
_shelx_estimated_absorpt_T_min   0.929
_exptl_absorpt_coefficient_mu    0.416
_exptl_absorpt_correction_T_max  0.7444
_exptl_absorpt_correction_T_min  0.6224
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1074 before and 0.0644 after correction.
The Ratio of minimum to maximum transmission is 0.8361.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.669
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0599
_diffrn_reflns_av_unetI/netI     0.0403
_diffrn_reflns_Laue_measured_fraction_full 0.582
_diffrn_reflns_Laue_measured_fraction_max 0.582
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            22491
_diffrn_reflns_point_group_measured_fraction_full 0.582
_diffrn_reflns_point_group_measured_fraction_max 0.582
_diffrn_reflns_theta_full        19.532
_diffrn_reflns_theta_max         19.532
_diffrn_reflns_theta_min         1.463
_diffrn_ambient_temperature      296.15
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.582
_diffrn_measured_fraction_theta_max 0.582
_diffrn_measurement_device       'four-circle Huber diffractometer'
_diffrn_measurement_device_type  'Bruker APEX2 area detector'
_diffrn_measurement_method       'φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56086
_diffrn_source                   'microfocus sealed X-ray tube Ag'
_diffrn_source_current           0.6
_diffrn_source_power             0.03
_diffrn_source_type              'Incoatec I\ms Ag'
_diffrn_source_voltage           50.0
_diffrn_special_details          'data collected at high pressure ~9.6 kbar'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2090
_reflns_number_total             2669
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XS  (Sheldrick, 2008)'
_refine_diff_density_max         0.307
_refine_diff_density_min         -0.335
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         2669
_refine_ls_number_restraints     346
_refine_ls_R_factor_all          0.0705
_refine_ls_R_factor_gt           0.0498
_refine_ls_restrained_S_all      1.018
_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)+(0.0428P)²+10.5533P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1220
_refine_ls_wR_factor_ref         0.1343
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C15(H15), C16(H16), C17(H17), C18(H18),
 C23(H23), C24(H24), C25(H25), C26(H26), C13(H13), C12(H12), C10(H10), C11(H11)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.000000 0.500000 0.000000 0.0214(4) Uani 1 2 d S . P . .
Fe2 Fe 0.000000 0.500000 0.500000 0.0209(4) Uani 1 2 d S . P . .
S1 S -0.17579(15) 0.43183(14) 0.22657(11) 0.0375(5) Uani 1 1 d . . . . .
S2 S 0.43951(14) 0.54600(16) 0.66979(12) 0.0474(6) Uani 1 1 d . . . A 1
N1 N -0.0410(5) 0.4638(4) 0.1102(3) 0.0347(16) Uani 1 1 d . . . . .
N2 N 0.1289(4) 0.6001(4) 0.0687(3) 0.0278(14) Uani 1 1 d . . . . .
N3 N 0.1859(4) 0.4394(4) 0.0370(3) 0.0277(14) Uani 1 1 d . . . . .
N4 N 0.2336(4) 0.3623(4) 0.0187(3) 0.0327(16) Uani 1 1 d . . . . .
N5 N 0.3978(4) 0.4511(4) 0.0770(3) 0.0273(13) Uani 1 1 d . . . . .
N6 N 0.5254(5) 0.4890(5) 0.1116(4) 0.0437(18) Uani 1 1 d . . . . .
H6A H 0.545(6) 0.475(5) 0.177(5) 0.052 Uiso 1 1 d . U . . .
H6B H 0.579(7) 0.446(6) 0.094(5) 0.052 Uiso 1 1 d . U . . .
N8 N 0.1793(4) 0.5238(4) 0.5715(3) 0.0259(14) Uani 1 1 d . . . . .
N9 N 0.0052(4) 0.6037(4) 0.4284(3) 0.0238(14) Uani 1 1 d . . . . .
N10 N 0.0781(4) 0.4449(4) 0.4179(3) 0.0240(13) Uani 1 1 d . . . . .
N11 N 0.1235(4) 0.3657(4) 0.4045(3) 0.0272(14) Uani 1 1 d . . . . .
N12 N 0.1745(4) 0.4605(4) 0.3207(3) 0.0248(13) Uani 1 1 d . . . . .
N13 N 0.2206(6) 0.5043(4) 0.2601(4) 0.0360(17) Uani 1 1 d . . . . .
H13A H 0.167(6) 0.499(5) 0.208(5) 0.043 Uiso 1 1 d . U . . .
H13B H 0.292(7) 0.488(5) 0.260(4) 0.043 Uiso 1 1 d . U . . .
N14 N 0.3075(5) 0.3295(4) 0.2567(3) 0.0311(15) Uani 1 1 d . . . . .
C1 C -0.0985(5) 0.4504(5) 0.1580(4) 0.0254(17) Uani 1 1 d . . . . .
C2 C 0.0931(6) 0.6776(5) 0.0902(4) 0.0329(18) Uani 1 1 d . . . . .
H2 H 0.004020 0.690493 0.074669 0.040 Uiso 1 1 calc R U . . .
C3 C 0.1795(7) 0.7391(6) 0.1337(5) 0.044(2) Uani 1 1 d . . . . .
H3 H 0.150083 0.793092 0.145855 0.053 Uiso 1 1 calc R U . . .
C4 C 0.3121(7) 0.7193(6) 0.1593(5) 0.050(2) Uani 1 1 d . . . . .
H4 H 0.373406 0.759495 0.190030 0.061 Uiso 1 1 calc R U . . .
C5 C 0.3514(6) 0.6407(6) 0.1390(5) 0.046(2) Uani 1 1 d . . . . .
H5 H 0.440301 0.627132 0.154784 0.055 Uiso 1 1 calc R U . . .
C6 C 0.2595(5) 0.5805(5) 0.0946(4) 0.0252(15) Uani 1 1 d . . . . .
C7 C 0.2840(5) 0.4939(5) 0.0710(4) 0.0231(15) Uani 1 1 d . . . . .
C8 C 0.3631(5) 0.3710(5) 0.0446(4) 0.0269(15) Uani 1 1 d . . . . .
C14 C 0.2864(5) 0.5307(5) 0.6124(4) 0.0274(17) Uani 1 1 d . . . . .
C15 C -0.0436(5) 0.6813(5) 0.4337(4) 0.0266(17) Uani 1 1 d . . . . .
H15 H -0.088278 0.689902 0.473466 0.032 Uiso 1 1 calc R U . . .
C16 C -0.0317(5) 0.7509(5) 0.3829(4) 0.0282(17) Uani 1 1 d . . . . .
H16 H -0.065442 0.805361 0.389459 0.034 Uiso 1 1 calc R U . . .
C17 C 0.0312(5) 0.7373(5) 0.3228(4) 0.0327(18) Uani 1 1 d . . . . .
H17 H 0.040637 0.782849 0.288014 0.039 Uiso 1 1 calc R U . . .
C18 C 0.0795(6) 0.6575(5) 0.3141(4) 0.0294(17) Uani 1 1 d . . . . .
H18 H 0.120922 0.647640 0.272831 0.035 Uiso 1 1 calc R U . . .
C19 C 0.0660(5) 0.5902(5) 0.3680(4) 0.0254(15) Uani 1 1 d . . . . .
C20 C 0.1086(5) 0.5045(5) 0.3681(4) 0.0228(14) Uani 1 1 d . . . . .
C21 C 0.1816(5) 0.3768(5) 0.3449(4) 0.0237(14) Uani 1 1 d . . . . .
C22 C 0.2410(5) 0.3054(5) 0.3097(4) 0.0243(16) Uani 1 1 d . . . . .
C23 C 0.3572(7) 0.2626(7) 0.2235(5) 0.041(2) Uani 1 1 d . . . . .
H23 H 0.406670 0.276501 0.187644 0.049 Uiso 1 1 calc R U . . .
C24 C 0.3419(6) 0.1778(6) 0.2372(5) 0.044(2) Uani 1 1 d . . . . .
H24 H 0.374751 0.135386 0.208957 0.053 Uiso 1 1 calc R U . . .
C25 C 0.2759(6) 0.1552(6) 0.2943(5) 0.042(2) Uani 1 1 d . . . . .
H25 H 0.265256 0.097220 0.306987 0.051 Uiso 1 1 calc R U . . .
C26 C 0.2258(6) 0.2222(6) 0.3324(5) 0.0328(18) Uani 1 1 d . . . . .
H26 H 0.182958 0.210050 0.372469 0.039 Uiso 1 1 calc R U . . .
N7 N 0.5750(5) 0.3254(5) 0.0427(4) 0.0427(17) Uani 1 1 d . . . . .
C9 C 0.4531(5) 0.3007(6) 0.0374(4) 0.0312(16) Uani 1 1 d . . . . .
C13 C 0.4108(7) 0.2162(6) 0.0290(5) 0.0421(19) Uani 1 1 d . . . . .
H13 H 0.325716 0.202555 0.028319 0.051 Uiso 1 1 calc R U . . .
C12 C 0.4959(7) 0.1516(7) 0.0217(5) 0.055(2) Uani 1 1 d . . . . .
H12 H 0.468660 0.093929 0.013175 0.066 Uiso 1 1 calc R U . . .
C10 C 0.6568(7) 0.2597(7) 0.0381(5) 0.055(2) Uani 1 1 d . . . . .
H10 H 0.743218 0.274052 0.042714 0.066 Uiso 1 1 calc R U . . .
C11 C 0.6229(7) 0.1749(7) 0.0273(5) 0.058(3) Uani 1 1 d . . . . .
H11 H 0.683814 0.133109 0.023648 0.070 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 2.069(5) . ?
Fe1 N1 2.069(5) 3_565 ?
Fe1 N2 2.144(6) 3_565 ?
Fe1 N2 2.144(6) . ?
Fe1 N3 2.110(5) . ?
Fe1 N3 2.110(5) 3_565 ?
Fe2 N8 1.956(5) 3_566 ?
Fe2 N8 1.956(5) . ?
Fe2 N9 1.993(6) . ?
Fe2 N9 1.993(6) 3_566 ?
Fe2 N10 1.983(5) . ?
Fe2 N10 1.983(5) 3_566 ?
S1 C1 1.615(6) . ?
S2 C14 1.640(6) . ?
N1 C1 1.157(7) . ?
N2 C2 1.332(9) . ?
N2 C6 1.364(7) . ?
N3 N4 1.359(8) . ?
N3 C7 1.327(8) . ?
N4 C8 1.326(7) . ?
N5 N6 1.434(7) . ?
N5 C7 1.359(7) . ?
N5 C8 1.347(9) . ?
N6 H6A 1.05(7) . ?
N6 H6B 0.98(8) . ?
N8 C14 1.144(7) . ?
N9 C15 1.316(9) . ?
N9 C19 1.361(7) . ?
N10 N11 1.354(8) . ?
N10 C20 1.336(9) . ?
N11 C21 1.323(7) . ?
N12 N13 1.411(7) . ?
N12 C20 1.378(8) . ?
N12 C21 1.342(9) . ?
N13 H13A 0.88(7) . ?
N13 H13B 0.81(7) . ?
N14 C22 1.336(8) . ?
N14 C23 1.348(10) . ?
C2 H2 0.9300 . ?
C2 C3 1.364(10) . ?
C3 H3 0.9300 . ?
C3 C4 1.385(10) . ?
C4 H4 0.9300 . ?
C4 C5 1.354(12) . ?
C5 H5 0.9300 . ?
C5 C6 1.385(10) . ?
C6 C7 1.434(10) . ?
C8 C9 1.476(9) . ?
C15 H15 0.9300 . ?
C15 C16 1.389(10) . ?
C16 H16 0.9300 . ?
C16 C17 1.372(9) . ?
C17 H17 0.9300 . ?
C17 C18 1.355(10) . ?
C18 H18 0.9300 . ?
C18 C19 1.400(10) . ?
C19 C20 1.393(10) . ?
C21 C22 1.473(10) . ?
C22 C26 1.355(11) . ?
C23 H23 0.9300 . ?
C23 C24 1.340(12) . ?
C24 H24 0.9300 . ?
C24 C25 1.382(11) . ?
C25 H25 0.9300 . ?
C25 C26 1.394(11) . ?
C26 H26 0.9300 . ?
N7 C9 1.335(8) . ?
N7 C10 1.353(10) . ?
C9 C13 1.369(11) . ?
C13 H13 0.9300 . ?
C13 C12 1.377(11) . ?
C12 H12 0.9300 . ?
C12 C11 1.380(12) . ?
C10 H10 0.9300 . ?
C10 C11 1.349(13) . ?
C11 H11 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Fe1 N1 180.0 . 3_565 ?
N1 Fe1 N2 89.9(2) 3_565 . ?
N1 Fe1 N2 89.9(2) . 3_565 ?
N1 Fe1 N2 90.1(2) . . ?
N1 Fe1 N2 90.1(2) 3_565 3_565 ?
N1 Fe1 N3 93.4(2) . . ?
N1 Fe1 N3 86.6(2) . 3_565 ?
N1 Fe1 N3 86.6(2) 3_565 . ?
N1 Fe1 N3 93.4(2) 3_565 3_565 ?
N2 Fe1 N2 180.0 3_565 . ?
N3 Fe1 N2 76.5(2) . . ?
N3 Fe1 N2 103.5(2) . 3_565 ?
N3 Fe1 N2 76.5(2) 3_565 3_565 ?
N3 Fe1 N2 103.5(2) 3_565 . ?
N3 Fe1 N3 180.0 . 3_565 ?
N8 Fe2 N8 180.0 3_566 . ?
N8 Fe2 N9 90.5(2) 3_566 3_566 ?
N8 Fe2 N9 90.5(2) . . ?
N8 Fe2 N9 89.5(2) . 3_566 ?
N8 Fe2 N9 89.5(2) 3_566 . ?
N8 Fe2 N10 92.7(2) . 3_566 ?
N8 Fe2 N10 92.7(2) 3_566 . ?
N8 Fe2 N10 87.3(2) . . ?
N8 Fe2 N10 87.3(2) 3_566 3_566 ?
N9 Fe2 N9 180.0(3) 3_566 . ?
N10 Fe2 N9 81.0(2) . . ?
N10 Fe2 N9 99.0(2) 3_566 . ?
N10 Fe2 N9 99.0(2) . 3_566 ?
N10 Fe2 N9 81.0(2) 3_566 3_566 ?
N10 Fe2 N10 180.0(4) 3_566 . ?
C1 N1 Fe1 160.8(5) . . ?
C2 N2 Fe1 126.3(4) . . ?
C2 N2 C6 117.6(6) . . ?
C6 N2 Fe1 116.1(5) . . ?
N4 N3 Fe1 134.8(4) . . ?
C7 N3 Fe1 113.5(5) . . ?
C7 N3 N4 110.0(5) . . ?
C8 N4 N3 105.4(6) . . ?
C7 N5 N6 123.7(6) . . ?
C8 N5 N6 130.1(5) . . ?
C8 N5 C7 106.3(4) . . ?
N5 N6 H6A 101(4) . . ?
N5 N6 H6B 100(5) . . ?
H6A N6 H6B 103(6) . . ?
C14 N8 Fe2 174.4(6) . . ?
C15 N9 Fe2 127.0(4) . . ?
C15 N9 C19 118.3(6) . . ?
C19 N9 Fe2 114.7(5) . . ?
N11 N10 Fe2 137.9(4) . . ?
C20 N10 Fe2 111.0(5) . . ?
C20 N10 N11 110.5(6) . . ?
C21 N11 N10 106.1(6) . . ?
C20 N12 N13 121.0(6) . . ?
C21 N12 N13 131.9(5) . . ?
C21 N12 C20 107.1(5) . . ?
N12 N13 H13A 113(5) . . ?
N12 N13 H13B 113(6) . . ?
H13A N13 H13B 107(7) . . ?
C22 N14 C23 114.0(8) . . ?
N1 C1 S1 178.7(6) . . ?
N2 C2 H2 118.1 . . ?
N2 C2 C3 123.9(6) . . ?
C3 C2 H2 118.1 . . ?
C2 C3 H3 120.8 . . ?
C2 C3 C4 118.4(8) . . ?
C4 C3 H3 120.8 . . ?
C3 C4 H4 120.5 . . ?
C5 C4 C3 119.1(8) . . ?
C5 C4 H4 120.5 . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.2(7) . . ?
C6 C5 H5 119.9 . . ?
N2 C6 C5 120.9(7) . . ?
N2 C6 C7 111.9(6) . . ?
C5 C6 C7 127.2(6) . . ?
N3 C7 N5 107.5(6) . . ?
N3 C7 C6 121.0(5) . . ?
N5 C7 C6 131.5(5) . . ?
N4 C8 N5 110.8(6) . . ?
N4 C8 C9 122.9(7) . . ?
N5 C8 C9 126.3(5) . . ?
N8 C14 S2 177.1(7) . . ?
N9 C15 H15 118.4 . . ?
N9 C15 C16 123.2(7) . . ?
C16 C15 H15 118.4 . . ?
C15 C16 H16 120.9 . . ?
C17 C16 C15 118.2(7) . . ?
C17 C16 H16 120.9 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.1(6) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 120.5 . . ?
C17 C18 C19 119.1(7) . . ?
C19 C18 H18 120.5 . . ?
N9 C19 C18 121.1(7) . . ?
N9 C19 C20 111.8(5) . . ?
C20 C19 C18 127.1(6) . . ?
N10 C20 N12 105.9(7) . . ?
N10 C20 C19 120.6(6) . . ?
N12 C20 C19 133.3(6) . . ?
N11 C21 N12 110.4(6) . . ?
N11 C21 C22 123.5(7) . . ?
N12 C21 C22 126.1(6) . . ?
N14 C22 C21 115.4(7) . . ?
N14 C22 C26 125.1(6) . . ?
C26 C22 C21 119.5(6) . . ?
N14 C23 H23 116.9 . . ?
C24 C23 N14 126.1(8) . . ?
C24 C23 H23 116.9 . . ?
C23 C24 H24 120.9 . . ?
C23 C24 C25 118.2(7) . . ?
C25 C24 H24 120.9 . . ?
C24 C25 H25 121.1 . . ?
C24 C25 C26 117.8(9) . . ?
C26 C25 H25 121.1 . . ?
C22 C26 C25 118.5(8) . . ?
C22 C26 H26 120.7 . . ?
C25 C26 H26 120.7 . . ?
C9 N7 C10 114.8(8) . . ?
N7 C9 C8 115.8(7) . . ?
N7 C9 C13 124.2(6) . . ?
C13 C9 C8 120.0(6) . . ?
C9 C13 H13 120.5 . . ?
C9 C13 C12 119.1(8) . . ?
C12 C13 H13 120.5 . . ?
C13 C12 H12 121.0 . . ?
C13 C12 C11 118.0(10) . . ?
C11 C12 H12 121.0 . . ?
N7 C10 H10 117.4 . . ?
C11 C10 N7 125.1(7) . . ?
C11 C10 H10 117.4 . . ?
C12 C11 H11 120.7 . . ?
C10 C11 C12 118.7(7) . . ?
C10 C11 H11 120.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N2 C2 C3 -179.6(5) . . . . ?
Fe1 N2 C6 C5 179.5(5) . . . . ?
Fe1 N2 C6 C7 -1.0(7) . . . . ?
Fe1 N3 N4 C8 164.9(5) . . . . ?
Fe1 N3 C7 N5 -168.7(4) . . . . ?
Fe1 N3 C7 C6 11.7(7) . . . . ?
Fe2 N9 C15 C16 177.8(4) . . . . ?
Fe2 N9 C19 C18 -178.7(5) . . . . ?
Fe2 N9 C19 C20 1.7(6) . . . . ?
Fe2 N10 N11 C21 -170.5(5) . . . . ?
Fe2 N10 C20 N12 173.6(3) . . . . ?
Fe2 N10 C20 C19 -10.4(7) . . . . ?
N2 C2 C3 C4 -1.9(12) . . . . ?
N2 C6 C7 N3 -7.2(9) . . . . ?
N2 C6 C7 N5 173.3(6) . . . . ?
N3 N4 C8 N5 -1.1(8) . . . . ?
N3 N4 C8 C9 179.1(6) . . . . ?
N4 N3 C7 N5 -1.5(7) . . . . ?
N4 N3 C7 C6 178.8(6) . . . . ?
N4 C8 C9 N7 161.5(6) . . . . ?
N4 C8 C9 C13 -20.7(10) . . . . ?
N5 C8 C9 N7 -18.3(10) . . . . ?
N5 C8 C9 C13 159.4(7) . . . . ?
N6 N5 C7 N3 -179.3(6) . . . . ?
N6 N5 C7 C6 0.3(11) . . . . ?
N6 N5 C8 N4 -179.6(6) . . . . ?
N6 N5 C8 C9 0.2(11) . . . . ?
N9 C15 C16 C17 1.7(10) . . . . ?
N9 C19 C20 N10 5.9(8) . . . . ?
N9 C19 C20 N12 -179.3(6) . . . . ?
N10 N11 C21 N12 0.2(6) . . . . ?
N10 N11 C21 C22 -178.0(5) . . . . ?
N11 N10 C20 N12 0.8(7) . . . . ?
N11 N10 C20 C19 176.8(5) . . . . ?
N11 C21 C22 N14 -173.2(5) . . . . ?
N11 C21 C22 C26 6.6(9) . . . . ?
N12 C21 C22 N14 8.9(9) . . . . ?
N12 C21 C22 C26 -171.3(6) . . . . ?
N13 N12 C20 N10 179.5(5) . . . . ?
N13 N12 C20 C19 4.2(10) . . . . ?
N13 N12 C21 N11 -179.9(6) . . . . ?
N13 N12 C21 C22 -1.7(10) . . . . ?
N14 C22 C26 C25 -4.1(10) . . . . ?
N14 C23 C24 C25 -4.1(12) . . . . ?
C2 N2 C6 C5 -2.3(10) . . . . ?
C2 N2 C6 C7 177.1(6) . . . . ?
C2 C3 C4 C5 1.3(13) . . . . ?
C3 C4 C5 C6 -1.3(14) . . . . ?
C4 C5 C6 N2 1.8(12) . . . . ?
C4 C5 C6 C7 -177.5(8) . . . . ?
C5 C6 C7 N3 172.2(7) . . . . ?
C5 C6 C7 N5 -7.3(12) . . . . ?
C6 N2 C2 C3 2.4(11) . . . . ?
C7 N3 N4 C8 1.6(8) . . . . ?
C7 N5 C8 N4 0.2(7) . . . . ?
C7 N5 C8 C9 -180.0(6) . . . . ?
C8 N5 C7 N3 0.8(7) . . . . ?
C8 N5 C7 C6 -179.6(7) . . . . ?
C8 C9 C13 C12 179.5(7) . . . . ?
C15 N9 C19 C18 1.6(9) . . . . ?
C15 N9 C19 C20 -177.9(6) . . . . ?
C15 C16 C17 C18 0.1(9) . . . . ?
C16 C17 C18 C19 -1.0(10) . . . . ?
C17 C18 C19 N9 0.2(9) . . . . ?
C17 C18 C19 C20 179.6(6) . . . . ?
C18 C19 C20 N10 -173.6(6) . . . . ?
C18 C19 C20 N12 1.2(11) . . . . ?
C19 N9 C15 C16 -2.6(9) . . . . ?
C20 N10 N11 C21 -0.6(7) . . . . ?
C20 N12 C21 N11 0.3(7) . . . . ?
C20 N12 C21 C22 178.4(6) . . . . ?
C21 N12 C20 N10 -0.7(7) . . . . ?
C21 N12 C20 C19 -176.0(6) . . . . ?
C21 C22 C26 C25 176.1(6) . . . . ?
C22 N14 C23 C24 2.0(10) . . . . ?
C23 N14 C22 C21 -178.0(6) . . . . ?
C23 N14 C22 C26 2.2(9) . . . . ?
C23 C24 C25 C26 1.9(10) . . . . ?
C24 C25 C26 C22 1.9(10) . . . . ?
N7 C9 C13 C12 -3.0(11) . . . . ?
N7 C10 C11 C12 -1.1(13) . . . . ?
C9 N7 C10 C11 1.3(11) . . . . ?
C9 C13 C12 C11 3.1(11) . . . . ?
C13 C12 C11 C10 -1.2(12) . . . . ?
C10 N7 C9 C8 178.4(6) . . . . ?
C10 N7 C9 C13 0.8(10) . . . . ?

_olex2_exptl_crystal_mounting_method 
'Crystal was mounted inside a diamond anvil cell'
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_B_100k
_database_code_depnum_ccdc_archive 'CCDC 2086328'
loop_
_audit_author_name
_audit_author_address
'Hazel Sparkes'
;University of Bristol
United Kingdom
;
_audit_update_record             
;
2021-05-27 deposited with the CCDC.	2021-07-12 downloaded from the CCDC.
;
_audit_creation_date             2017-06-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C26 H20 Fe N14 S2'
_chemical_formula_sum            'C26 H20 Fe N14 S2'
_chemical_formula_weight         648.53
_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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.47261(8)
_cell_length_b                   9.58685(8)
_cell_length_c                   12.72647(10)
_cell_angle_alpha                90
_cell_angle_beta                 100.5225(7)
_cell_angle_gamma                90
_cell_volume                     1376.197(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    44404
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      53.0092
_cell_measurement_theta_min      2.6374
_shelx_estimated_absorpt_T_max   0.785
_shelx_estimated_absorpt_T_min   0.680
_exptl_absorpt_coefficient_mu    0.747
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76016
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.34
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_av_unetI/netI     0.0113
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            44396
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.363
_diffrn_reflns_theta_min         2.643
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 16.1511
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_source_target            Mo
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2727
_reflns_number_total             2806
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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         0.257
_refine_diff_density_min         -0.258
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         2806
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0228
_refine_ls_R_factor_gt           0.0221
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0233P)²+0.8636P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0549
_refine_ls_wR_factor_ref         0.0554
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C10(H10), C11(H11), C12(H12), C13(H13)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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 0.5000 0.5000 0.5000 0.01127(7) Uani 1 2 d S T P . .
S1 S 0.47512(3) 0.70867(3) 0.14386(2) 0.01501(8) Uani 1 1 d . . . . .
N1 N 0.50940(9) 0.58737(12) 0.34781(9) 0.0168(2) Uani 1 1 d . . . . .
N2 N 0.53916(9) 0.70913(11) 0.57225(8) 0.0133(2) Uani 1 1 d . . . . .
N3 N 0.32925(9) 0.60077(11) 0.48484(8) 0.0129(2) Uani 1 1 d . . . . .
N4 N 0.21561(9) 0.57012(11) 0.43349(8) 0.0137(2) Uani 1 1 d . . . . .
N5 N 0.22415(9) 0.79015(11) 0.48577(8) 0.0118(2) Uani 1 1 d . . . . .
N6 N 0.19202(9) 0.92628(11) 0.51314(9) 0.0153(2) Uani 1 1 d . . . . .
H6A H 0.1409(15) 0.9145(17) 0.5566(13) 0.018 Uiso 1 1 d R . . . .
H6B H 0.1542(15) 0.9657(17) 0.4539(14) 0.018 Uiso 1 1 d R . . . .
N7 N -0.00593(9) 0.82966(11) 0.35253(8) 0.0150(2) Uani 1 1 d . . . . .
C1 C 0.49476(10) 0.63748(13) 0.26321(10) 0.0129(2) Uani 1 1 d . . . . .
C2 C 0.64661(11) 0.75432(14) 0.61879(10) 0.0158(2) Uani 1 1 d . . . . .
H2 H 0.7128 0.6944 0.6200 0.019 Uiso 1 1 calc R . . . .
C3 C 0.66512(11) 0.88550(14) 0.66542(10) 0.0173(3) Uani 1 1 d . . . . .
H3 H 0.7424 0.9144 0.6982 0.021 Uiso 1 1 calc R . . . .
C4 C 0.56902(12) 0.97321(14) 0.66325(10) 0.0176(3) Uani 1 1 d . . . . .
H4 H 0.5795 1.0630 0.6952 0.021 Uiso 1 1 calc R . . . .
C5 C 0.45662(11) 0.92878(14) 0.61384(10) 0.0155(2) Uani 1 1 d . . . . .
H5 H 0.3895 0.9878 0.6105 0.019 Uiso 1 1 calc R . . . .
C6 C 0.44548(10) 0.79613(13) 0.56977(9) 0.0123(2) Uani 1 1 d . . . . .
C7 C 0.33346(10) 0.73254(13) 0.51565(9) 0.0120(2) Uani 1 1 d . . . . .
C8 C 0.15370(10) 0.68520(13) 0.43491(9) 0.0123(2) Uani 1 1 d . . . . .
C9 C 0.02705(10) 0.70170(13) 0.38874(9) 0.0122(2) Uani 1 1 d . . . . .
C10 C -0.12130(11) 0.84821(14) 0.31295(10) 0.0174(3) Uani 1 1 d . . . . .
H10 H -0.1462 0.9373 0.2847 0.021 Uiso 1 1 calc R . . . .
C11 C -0.20642(11) 0.74533(15) 0.31067(10) 0.0185(3) Uani 1 1 d . . . . .
H11 H -0.2877 0.7647 0.2844 0.022 Uiso 1 1 calc R . . . .
C12 C -0.17013(11) 0.61350(15) 0.34760(10) 0.0190(3) Uani 1 1 d . . . . .
H12 H -0.2263 0.5406 0.3472 0.023 Uiso 1 1 calc R . . . .
C13 C -0.05056(11) 0.58955(13) 0.38517(10) 0.0159(2) Uani 1 1 d . . . . .
H13 H -0.0225 0.4992 0.4078 0.019 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 2.1309(11) . ?
Fe1 N1 2.1309(11) 3_666 ?
Fe1 N2 2.2172(11) 3_666 ?
Fe1 N2 2.2172(11) . ?
Fe1 N3 2.1610(10) . ?
Fe1 N3 2.1610(10) 3_666 ?
S1 C1 1.6428(12) . ?
N1 C1 1.1628(17) . ?
N2 C2 1.3385(16) . ?
N2 C6 1.3562(16) . ?
N3 N4 1.3792(14) . ?
N3 C7 1.3210(16) . ?
N4 C8 1.3141(16) . ?
N5 N6 1.4168(14) . ?
N5 C7 1.3594(15) . ?
N5 C8 1.3761(15) . ?
N6 H6A 0.884(17) . ?
N6 H6B 0.884(18) . ?
N7 C9 1.3404(16) . ?
N7 C10 1.3393(16) . ?
C2 H2 0.9500 . ?
C2 C3 1.3903(18) . ?
C3 H3 0.9500 . ?
C3 C4 1.3829(19) . ?
C4 H4 0.9500 . ?
C4 C5 1.3940(18) . ?
C5 H5 0.9500 . ?
C5 C6 1.3863(18) . ?
C6 C7 1.4746(16) . ?
C8 C9 1.4730(16) . ?
C9 C13 1.3915(17) . ?
C10 H10 0.9500 . ?
C10 C11 1.3845(19) . ?
C11 H11 0.9500 . ?
C11 C12 1.3857(19) . ?
C12 H12 0.9500 . ?
C12 C13 1.3868(18) . ?
C13 H13 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Fe1 N1 180.0 . 3_666 ?
N1 Fe1 N2 91.06(4) . 3_666 ?
N1 Fe1 N2 88.94(4) 3_666 3_666 ?
N1 Fe1 N2 88.94(4) . . ?
N1 Fe1 N2 91.06(4) 3_666 . ?
N1 Fe1 N3 86.48(4) . . ?
N1 Fe1 N3 93.52(4) . 3_666 ?
N1 Fe1 N3 86.48(4) 3_666 3_666 ?
N1 Fe1 N3 93.52(4) 3_666 . ?
N2 Fe1 N2 180.0 . 3_666 ?
N3 Fe1 N2 75.20(4) 3_666 3_666 ?
N3 Fe1 N2 104.80(4) 3_666 . ?
N3 Fe1 N2 104.80(4) . 3_666 ?
N3 Fe1 N2 75.20(4) . . ?
N3 Fe1 N3 180.0 . 3_666 ?
C1 N1 Fe1 168.88(10) . . ?
C2 N2 Fe1 125.22(9) . . ?
C2 N2 C6 118.24(11) . . ?
C6 N2 Fe1 116.54(8) . . ?
N4 N3 Fe1 135.25(8) . . ?
C7 N3 Fe1 114.69(8) . . ?
C7 N3 N4 108.94(10) . . ?
C8 N4 N3 106.33(10) . . ?
C7 N5 N6 125.00(10) . . ?
C7 N5 C8 105.50(10) . . ?
C8 N5 N6 129.22(10) . . ?
N5 N6 H6A 105.6(11) . . ?
N5 N6 H6B 107.1(11) . . ?
H6A N6 H6B 108.0(15) . . ?
C10 N7 C9 116.63(11) . . ?
N1 C1 S1 179.57(12) . . ?
N2 C2 H2 118.7 . . ?
N2 C2 C3 122.56(12) . . ?
C3 C2 H2 118.7 . . ?
C2 C3 H3 120.6 . . ?
C4 C3 C2 118.84(11) . . ?
C4 C3 H3 120.6 . . ?
C3 C4 H4 120.3 . . ?
C3 C4 C5 119.45(12) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 H5 120.9 . . ?
C6 C5 C4 118.17(12) . . ?
C6 C5 H5 120.9 . . ?
N2 C6 C5 122.72(11) . . ?
N2 C6 C7 112.08(10) . . ?
C5 C6 C7 125.19(11) . . ?
N3 C7 N5 108.88(10) . . ?
N3 C7 C6 121.03(11) . . ?
N5 C7 C6 130.05(11) . . ?
N4 C8 N5 110.35(10) . . ?
N4 C8 C9 125.52(11) . . ?
N5 C8 C9 124.13(11) . . ?
N7 C9 C8 115.55(11) . . ?
N7 C9 C13 123.86(11) . . ?
C13 C9 C8 120.58(11) . . ?
N7 C10 H10 118.0 . . ?
N7 C10 C11 123.93(12) . . ?
C11 C10 H10 118.0 . . ?
C10 C11 H11 120.8 . . ?
C10 C11 C12 118.39(12) . . ?
C12 C11 H11 120.8 . . ?
C11 C12 H12 120.5 . . ?
C11 C12 C13 119.01(12) . . ?
C13 C12 H12 120.5 . . ?
C9 C13 H13 121.0 . . ?
C12 C13 C9 118.04(12) . . ?
C12 C13 H13 121.0 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N6 H6A S1 0.884(17) 2.649(17) 3.4851(12) 158.2(14) 4_576
N6 H6B N7 0.884(18) 2.423(17) 2.9152(15) 115.5(13) .
C2 H2 N4 0.95 2.79 3.6055(17) 144.7 3_666
C5 H5 N6 0.95 2.45 3.0720(16) 123.2 .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N2 C2 C3 -178.16(9) . . . . ?
Fe1 N2 C6 C5 178.68(9) . . . . ?
Fe1 N2 C6 C7 -1.25(12) . . . . ?
Fe1 N3 N4 C8 -166.83(9) . . . . ?
Fe1 N3 C7 N5 169.86(7) . . . . ?
Fe1 N3 C7 C6 -8.17(14) . . . . ?
N2 C2 C3 C4 -0.36(19) . . . . ?
N2 C6 C7 N3 6.33(16) . . . . ?
N2 C6 C7 N5 -171.24(11) . . . . ?
N3 N4 C8 N5 0.07(13) . . . . ?
N3 N4 C8 C9 179.87(11) . . . . ?
N4 N3 C7 N5 0.13(13) . . . . ?
N4 N3 C7 C6 -177.91(10) . . . . ?
N4 C8 C9 N7 -149.45(12) . . . . ?
N4 C8 C9 C13 31.00(18) . . . . ?
N5 C8 C9 N7 30.31(17) . . . . ?
N5 C8 C9 C13 -149.23(12) . . . . ?
N6 N5 C7 N3 174.27(10) . . . . ?
N6 N5 C7 C6 -7.93(19) . . . . ?
N6 N5 C8 N4 -174.02(11) . . . . ?
N6 N5 C8 C9 6.18(19) . . . . ?
N7 C9 C13 C12 -3.86(19) . . . . ?
N7 C10 C11 C12 -2.6(2) . . . . ?
C2 N2 C6 C5 -0.39(17) . . . . ?
C2 N2 C6 C7 179.69(10) . . . . ?
C2 C3 C4 C5 -0.54(19) . . . . ?
C3 C4 C5 C6 0.93(19) . . . . ?
C4 C5 C6 N2 -0.48(18) . . . . ?
C4 C5 C6 C7 179.43(11) . . . . ?
C5 C6 C7 N3 -173.59(11) . . . . ?
C5 C6 C7 N5 8.8(2) . . . . ?
C6 N2 C2 C3 0.82(18) . . . . ?
C7 N3 N4 C8 -0.12(13) . . . . ?
C7 N5 C8 N4 0.00(13) . . . . ?
C7 N5 C8 C9 -179.80(11) . . . . ?
C8 N5 C7 N3 -0.08(13) . . . . ?
C8 N5 C7 C6 177.72(12) . . . . ?
C8 C9 C13 C12 175.64(11) . . . . ?
C9 N7 C10 C11 1.97(19) . . . . ?
C10 N7 C9 C8 -178.17(11) . . . . ?
C10 N7 C9 C13 1.36(18) . . . . ?
C10 C11 C12 C13 -0.06(19) . . . . ?
C11 C12 C13 C9 3.05(19) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_B_300K
_database_code_depnum_ccdc_archive 'CCDC 2086327'
loop_
_audit_author_name
_audit_author_address
'Hazel Sparkes'
;University of Bristol
United Kingdom
;
_audit_update_record             
;
2021-05-27 deposited with the CCDC.	2021-07-12 downloaded from the CCDC.
;
_audit_creation_date             2020-01-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H20 Fe N14 S2'
_chemical_formula_sum            'C26 H20 Fe N14 S2'
_chemical_formula_weight         648.53
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.5730(6)
_cell_length_b                   9.6589(5)
_cell_length_c                   12.8541(7)
_cell_angle_alpha                90
_cell_angle_beta                 101.2740(10)
_cell_angle_gamma                90
_cell_volume                     1409.14(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5178
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      28.23
_cell_measurement_theta_min      2.66
_shelx_estimated_absorpt_T_max   0.790
_shelx_estimated_absorpt_T_min   0.685
_exptl_absorpt_coefficient_mu    0.730
_exptl_absorpt_correction_T_max  0.8147
_exptl_absorpt_correction_T_min  0.7373
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0602 before and 0.0405 after correction.
The Ratio of minimum to maximum transmission is 0.9050.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.34
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0205
_diffrn_reflns_av_unetI/netI     0.0222
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8218
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.167
_diffrn_ambient_temperature      300(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker SMART CCD 1K area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2453
_reflns_number_total             2875
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.186
_refine_diff_density_min         -0.202
_refine_diff_density_rms         0.039
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         2875
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0352
_refine_ls_R_factor_gt           0.0283
_refine_ls_restrained_S_all      1.030
_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)+(0.0347P)²+0.4251P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0717
_refine_ls_wR_factor_ref         0.0754
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C10(H10), C11(H11), C12(H12), C13(H13)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.500000 0.500000 0.500000 0.03734(11) Uani 1 2 d S T P . .
S1 S 0.47761(4) 0.70565(5) 0.14833(4) 0.04951(14) Uani 1 1 d . . . . .
N1 N 0.50897(14) 0.58511(18) 0.34883(13) 0.0515(4) Uani 1 1 d . . . . .
N2 N 0.53917(11) 0.70839(15) 0.57173(11) 0.0403(3) Uani 1 1 d . . . . .
N3 N 0.33067(11) 0.60108(15) 0.48419(11) 0.0392(3) Uani 1 1 d . . . . .
N4 N 0.21736(12) 0.57010(15) 0.43385(11) 0.0414(3) Uani 1 1 d . . . . .
N5 N 0.22588(11) 0.78730(14) 0.48662(10) 0.0348(3) Uani 1 1 d . . . . .
N6 N 0.19451(13) 0.92237(16) 0.51406(15) 0.0469(4) Uani 1 1 d . . . . .
H6A H 0.1474(18) 0.910(2) 0.5568(17) 0.056 Uiso 1 1 d R . . . .
H6B H 0.1587(19) 0.960(2) 0.4560(18) 0.056 Uiso 1 1 d R . . . .
N7 N -0.00494(12) 0.82489(15) 0.35665(12) 0.0458(4) Uani 1 1 d . . . . .
C1 C 0.49580(14) 0.63504(17) 0.26586(14) 0.0385(4) Uani 1 1 d . . . . .
C2 C 0.64592(15) 0.7540(2) 0.61830(14) 0.0483(4) Uani 1 1 d . . . . .
H2 H 0.710361 0.695903 0.620111 0.058 Uiso 1 1 calc R . . . .
C3 C 0.66450(16) 0.8831(2) 0.66361(15) 0.0524(5) Uani 1 1 d . . . . .
H3 H 0.739984 0.911246 0.695519 0.063 Uiso 1 1 calc R . . . .
C4 C 0.57029(17) 0.9697(2) 0.66108(16) 0.0526(5) Uani 1 1 d . . . . .
H4 H 0.580906 1.057177 0.691701 0.063 Uiso 1 1 calc R . . . .
C5 C 0.45861(15) 0.9253(2) 0.61219(14) 0.0455(4) Uani 1 1 d . . . . .
H5 H 0.393467 0.982690 0.608842 0.055 Uiso 1 1 calc R . . . .
C6 C 0.44648(14) 0.79444(17) 0.56880(12) 0.0364(4) Uani 1 1 d . . . . .
C7 C 0.33506(13) 0.73094(17) 0.51537(12) 0.0349(3) Uani 1 1 d . . . . .
C8 C 0.15561(13) 0.68333(17) 0.43636(12) 0.0351(3) Uani 1 1 d . . . . .
C9 C 0.02948(13) 0.69873(17) 0.39053(12) 0.0353(4) Uani 1 1 d . . . . .
C10 C -0.04580(16) 0.5867(2) 0.38405(15) 0.0486(4) Uani 1 1 d . . . . .
H10 H -0.017603 0.498898 0.405063 0.058 Uiso 1 1 calc R . . . .
C11 C -0.16426(17) 0.6093(2) 0.34538(16) 0.0595(5) Uani 1 1 d . . . . .
H11 H -0.218119 0.537286 0.342764 0.071 Uiso 1 1 calc R . . . .
C12 C -0.20140(16) 0.7389(2) 0.31095(16) 0.0580(5) Uani 1 1 d . . . . .
H12 H -0.280692 0.756485 0.284381 0.070 Uiso 1 1 calc R . . . .
C13 C -0.11962(16) 0.8419(2) 0.31645(17) 0.0550(5) Uani 1 1 d . . . . .
H13 H -0.145169 0.928888 0.290732 0.066 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 2.1310(16) . ?
Fe1 N1 2.1310(16) 3_666 ?
Fe1 N2 2.2235(15) . ?
Fe1 N2 2.2235(15) 3_666 ?
Fe1 N3 2.1631(13) . ?
Fe1 N3 2.1631(13) 3_666 ?
S1 C1 1.6333(18) . ?
N1 C1 1.153(2) . ?
N2 C2 1.338(2) . ?
N2 C6 1.352(2) . ?
N3 N4 1.3771(18) . ?
N3 C7 1.315(2) . ?
N4 C8 1.310(2) . ?
N5 N6 1.417(2) . ?
N5 C7 1.3589(19) . ?
N5 C8 1.372(2) . ?
N6 H6A 0.85(2) . ?
N6 H6B 0.86(2) . ?
N7 C9 1.329(2) . ?
N7 C13 1.337(2) . ?
C2 H2 0.9300 . ?
C2 C3 1.376(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.369(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.390(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.377(2) . ?
C6 C7 1.471(2) . ?
C8 C9 1.471(2) . ?
C9 C10 1.381(2) . ?
C10 H10 0.9300 . ?
C10 C11 1.381(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.369(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.365(3) . ?
C13 H13 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Fe1 N1 180.0 . 3_666 ?
N1 Fe1 N2 89.23(6) . . ?
N1 Fe1 N2 90.77(6) 3_666 . ?
N1 Fe1 N2 90.77(6) . 3_666 ?
N1 Fe1 N2 89.23(6) 3_666 3_666 ?
N1 Fe1 N3 86.84(6) . . ?
N1 Fe1 N3 93.16(6) 3_666 . ?
N1 Fe1 N3 93.16(6) . 3_666 ?
N1 Fe1 N3 86.84(6) 3_666 3_666 ?
N2 Fe1 N2 180.0 3_666 . ?
N3 Fe1 N2 105.20(5) 3_666 . ?
N3 Fe1 N2 74.80(5) 3_666 3_666 ?
N3 Fe1 N2 74.80(5) . . ?
N3 Fe1 N2 105.20(5) . 3_666 ?
N3 Fe1 N3 180.00(7) . 3_666 ?
C1 N1 Fe1 169.57(14) . . ?
C2 N2 Fe1 125.40(12) . . ?
C2 N2 C6 117.93(15) . . ?
C6 N2 Fe1 116.66(11) . . ?
N4 N3 Fe1 135.08(11) . . ?
C7 N3 Fe1 114.94(10) . . ?
C7 N3 N4 109.09(13) . . ?
C8 N4 N3 106.31(13) . . ?
C7 N5 N6 124.81(14) . . ?
C7 N5 C8 105.60(13) . . ?
C8 N5 N6 129.35(13) . . ?
N5 N6 H6A 105.2(15) . . ?
N5 N6 H6B 106.2(15) . . ?
H6A N6 H6B 111(2) . . ?
C9 N7 C13 116.78(15) . . ?
N1 C1 S1 179.80(17) . . ?
N2 C2 H2 118.6 . . ?
N2 C2 C3 122.84(17) . . ?
C3 C2 H2 118.6 . . ?
C2 C3 H3 120.5 . . ?
C4 C3 C2 119.06(17) . . ?
C4 C3 H3 120.5 . . ?
C3 C4 H4 120.4 . . ?
C3 C4 C5 119.21(18) . . ?
C5 C4 H4 120.4 . . ?
C4 C5 H5 120.7 . . ?
C6 C5 C4 118.58(17) . . ?
C6 C5 H5 120.7 . . ?
N2 C6 C5 122.37(15) . . ?
N2 C6 C7 112.03(14) . . ?
C5 C6 C7 125.61(15) . . ?
N3 C7 N5 108.72(14) . . ?
N3 C7 C6 121.21(14) . . ?
N5 C7 C6 130.05(15) . . ?
N4 C8 N5 110.28(13) . . ?
N4 C8 C9 125.30(15) . . ?
N5 C8 C9 124.41(14) . . ?
N7 C9 C8 115.75(14) . . ?
N7 C9 C10 123.59(15) . . ?
C10 C9 C8 120.65(15) . . ?
C9 C10 H10 121.0 . . ?
C11 C10 C9 117.93(18) . . ?
C11 C10 H10 121.0 . . ?
C10 C11 H11 120.4 . . ?
C12 C11 C10 119.16(18) . . ?
C12 C11 H11 120.4 . . ?
C11 C12 H12 120.7 . . ?
C13 C12 C11 118.61(17) . . ?
C13 C12 H12 120.7 . . ?
N7 C13 C12 123.82(19) . . ?
N7 C13 H13 118.1 . . ?
C12 C13 H13 118.1 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N6 H6A S1 0.85(2) 2.72(2) 3.5359(19) 159.9(19) 4_576 yes
N6 H6B N7 0.86(2) 2.45(2) 2.912(2) 114.6(17) . yes
C2 H2 N4 0.93 2.83 3.629(2) 144.7 3_666 yes
C5 H5 N6 0.93 2.46 3.070(2) 123.7 . yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N2 C2 C3 -178.43(14) . . . . ?
Fe1 N2 C6 C5 178.78(13) . . . . ?
Fe1 N2 C6 C7 -0.91(17) . . . . ?
Fe1 N3 N4 C8 -168.45(12) . . . . ?
Fe1 N3 C7 N5 170.95(10) . . . . ?
Fe1 N3 C7 C6 -7.18(19) . . . . ?
N2 C2 C3 C4 -0.2(3) . . . . ?
N2 C6 C7 N3 5.4(2) . . . . ?
N2 C6 C7 N5 -172.26(15) . . . . ?
N3 N4 C8 N5 0.25(18) . . . . ?
N3 N4 C8 C9 179.26(14) . . . . ?
N4 N3 C7 N5 0.08(18) . . . . ?
N4 N3 C7 C6 -178.05(13) . . . . ?
N4 C8 C9 N7 -149.96(17) . . . . ?
N4 C8 C9 C10 29.8(3) . . . . ?
N5 C8 C9 N7 28.9(2) . . . . ?
N5 C8 C9 C10 -151.30(17) . . . . ?
N6 N5 C7 N3 174.86(15) . . . . ?
N6 N5 C7 C6 -7.2(3) . . . . ?
N6 N5 C8 N4 -174.67(16) . . . . ?
N6 N5 C8 C9 6.3(3) . . . . ?
N7 C9 C10 C11 -3.6(3) . . . . ?
C2 N2 C6 C5 -0.3(2) . . . . ?
C2 N2 C6 C7 179.96(14) . . . . ?
C2 C3 C4 C5 -0.5(3) . . . . ?
C3 C4 C5 C6 0.7(3) . . . . ?
C4 C5 C6 N2 -0.3(3) . . . . ?
C4 C5 C6 C7 179.36(16) . . . . ?
C5 C6 C7 N3 -174.26(16) . . . . ?
C5 C6 C7 N5 8.1(3) . . . . ?
C6 N2 C2 C3 0.6(3) . . . . ?
C7 N3 N4 C8 -0.21(18) . . . . ?
C7 N5 C8 N4 -0.20(18) . . . . ?
C7 N5 C8 C9 -179.23(14) . . . . ?
C8 N5 C7 N3 0.07(17) . . . . ?
C8 N5 C7 C6 177.98(15) . . . . ?
C8 C9 C10 C11 176.66(16) . . . . ?
C9 N7 C13 C12 1.5(3) . . . . ?
C9 C10 C11 C12 2.8(3) . . . . ?
C10 C11 C12 C13 -0.2(3) . . . . ?
C11 C12 C13 N7 -2.1(3) . . . . ?
C13 N7 C9 C8 -178.82(16) . . . . ?
C13 N7 C9 C10 1.4(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_B_16kbar
_database_code_depnum_ccdc_archive 'CCDC 2086318'
loop_
_audit_author_name
_audit_author_address
'Hazel Sparkes'
;University of Bristol
United Kingdom
;
_audit_update_record             
;
2021-05-27 deposited with the CCDC.	2021-07-12 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT029_B_16kbar            
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.298 Why?
RESPONSE: Data were measured inside a diamond anvil cell limiting access to diffraction geometries.
;
_vrf_PLAT088_B_16kbar            
;
PROBLEM: Poor Data / Parameter Ratio ....................       4.89 Note
RESPONSE: Sample undergoes a single crystal to single crystal transformation between 11.0 kbar and 13.5 kbar with a coupled loss in symmetry. Reduction in symmetry to triclinic P-1 reduces the completeness of the data and doubles the number of atoms in the asymmetric unit.
;
_vrf_PLAT911_B_16kbar            
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600       3127 Report
RESPONSE: Relflections are compromised by not only the accessible geometries but also coincidence with reflections from the diamond crystals. These  pathological cases have been removed from the data.
;
# Added during the CSD deposition process: Thursday 27 May 2021 03:26 PM
# end Validation Reply Form

_audit_creation_date             2020-07-12
_audit_creation_method           
;
Olex2 1.2
(compiled May 29 2018 13:30:08 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C13 H10 Fe0.5 N7 S)'
_chemical_formula_sum            'C26 H20 Fe N14 S2'
_chemical_formula_weight         648.53
_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 0.0015 0.0009 '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 0.2886 0.5448 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0030 0.0019 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.0826 0.0763 '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                   9.1367(16)
_cell_length_b                   11.3660(11)
_cell_length_c                   12.1110(19)
_cell_angle_alpha                101.644(9)
_cell_angle_beta                 91.715(10)
_cell_angle_gamma                90.844(11)
_cell_volume                     1231.0(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4033
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      20.83
_cell_measurement_theta_min      2.17
_shelx_estimated_absorpt_T_max   0.957
_shelx_estimated_absorpt_T_min   0.902
_exptl_absorpt_coefficient_mu    0.439
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.6556
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.0826 before and 0.0615 after correction.
The Ratio of minimum to maximum transmission is 0.8799.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear reddish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.750
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.239
_exptl_crystal_size_mid          0.195
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0607
_diffrn_reflns_av_unetI/netI     0.0551
_diffrn_reflns_Laue_measured_fraction_full 0.298
_diffrn_reflns_Laue_measured_fraction_max 0.243
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14154
_diffrn_reflns_point_group_measured_fraction_full 0.298
_diffrn_reflns_point_group_measured_fraction_max 0.243
_diffrn_reflns_theta_full        19.665
_diffrn_reflns_theta_max         23.538
_diffrn_reflns_theta_min         1.444
_diffrn_ambient_temperature      296.15
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.298
_diffrn_measured_fraction_theta_max 0.243
_diffrn_measurement_device       'Xiphos II 4-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX2 area detector'
_diffrn_measurement_method       'φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56086
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec Ag I\ms'
_diffrn_special_details          
;
Reflections giving considerably higher
 diffraction intensity in comparison to
 equivalents were inspected for coincidence
 with diamond reflections. In cases where
 this was identified these reflections were
 removed from the merged raw reflection
 intensity file before absorption correction to
 minimise the impact of diamond
 contamination and allow interframe scaling
 to somewhat account for diamond dips in
 intensity of the primary beam. Data were
 collected at 16 kbar as determined by ruby
 fluorescence.
;
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1221
_reflns_number_total             1805
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.216
_refine_diff_density_min         -0.190
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     369
_refine_ls_number_reflns         1805
_refine_ls_number_restraints     346
_refine_ls_R_factor_all          0.0756
_refine_ls_R_factor_gt           0.0364
_refine_ls_restrained_S_all      0.914
_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)+(0.0568P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0817
_refine_ls_wR_factor_ref         0.0947
_refine_special_details          
;
Remaining pathological cases of poorly fitting
 reflections to the final model were removed
 from the least squares minimisation due to
 contamination of the diffraction pattern by
 not only diamond reflections, but also those
 from the pressure callibrant and diffration
 effects from the cell body. The sample
 undergoes a single crystal to single crystal
 transformation between 11.0 kbar and 13.5
 kbar with a loss of symmetry and coupled
 reduction in data completeness. For atoms
 that no longer retained physically reasonable
 displacement parameters similarity
 constraints were applied to couple them to
 their higher symmetry equivalents.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C1) = Uanis(C1')
Uanis(C6) = Uanis(C6')
Uanis(N1) = Uanis(N1')
Uanis(C13) = Uanis(C13')
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Rotating group:
 N6(H6A,H6B), N6'(H6'A,H6'B)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C10(H10), C11(H11), C12(H12), C13(H13),
 C2'(H2'), C3'(H3'), C4'(H4'), C5'(H5'), C10'(H10'), C11'(H11'), C12'(H12'),
 C13'(H13')
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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 1.000000 0.500000 0.000000 0.0269(18) Uani 1 2 d S TU P . .
S1 S 0.7887(3) 0.51978(10) 0.35817(19) 0.0325(19) Uani 1 1 d . U . . .
N1 N 0.9093(9) 0.4901(3) 0.1459(6) 0.022(3) Uani 1 1 d . U . . .
N2 N 0.7949(10) 0.4504(3) -0.0792(7) 0.022(3) Uani 1 1 d . U . . .
N3 N 0.9030(11) 0.6621(4) 0.0152(7) 0.023(3) Uani 1 1 d . U . . .
N4 N 0.9410(9) 0.7788(3) 0.0715(6) 0.027(3) Uani 1 1 d . U . . .
N5 N 0.7076(11) 0.7669(4) 0.0121(7) 0.023(3) Uani 1 1 d . U . . .
N6 N 0.5642(10) 0.7950(4) -0.0234(7) 0.029(4) Uani 1 1 d . U . . .
H6A H 0.571009 0.851296 -0.066666 0.035 Uiso 1 1 d GR . . . .
H6B H 0.520850 0.833761 0.034175 0.035 Uiso 1 1 d GR . . . .
N7 N 0.6691(9) 0.9958(3) 0.1553(6) 0.025(5) Uani 1 1 d . U . . .
C1 C 0.8592(10) 0.5022(4) 0.2334(7) 0.018(3) Uani 1 1 d . U . . .
C2 C 0.7489(15) 0.3391(5) -0.1261(11) 0.028(4) Uani 1 1 d . U . . .
H2 H 0.813497 0.276256 -0.128460 0.034 Uiso 1 1 calc R . . . .
C3 C 0.6080(16) 0.3141(5) -0.1714(12) 0.031(4) Uani 1 1 d . U . . .
H3 H 0.580202 0.235286 -0.203316 0.037 Uiso 1 1 calc R . . . .
C4 C 0.5081(12) 0.4051(4) -0.1696(8) 0.032(4) Uani 1 1 d . U . . .
H4 H 0.413283 0.389744 -0.199723 0.039 Uiso 1 1 calc R . . . .
C5 C 0.5585(14) 0.5220(5) -0.1196(9) 0.028(3) Uani 1 1 d . U . . .
H5 H 0.496386 0.586581 -0.116692 0.033 Uiso 1 1 calc R . . . .
C6 C 0.6999(14) 0.5413(5) -0.0749(9) 0.021(3) Uani 1 1 d . U . . .
C7 C 0.7690(14) 0.6564(5) -0.0189(9) 0.020(3) Uani 1 1 d . U . . .
C8 C 0.8181(13) 0.8385(4) 0.0660(8) 0.024(3) Uani 1 1 d . U . . .
C9 C 0.8018(10) 0.9687(4) 0.1158(7) 0.025(5) Uani 1 1 d . U . . .
C10 C 0.6490(11) 1.1151(4) 0.1952(7) 0.029(6) Uani 1 1 d . U . . .
H10 H 0.560688 1.137670 0.228700 0.034 Uiso 1 1 calc R . . . .
C11 C 0.7478(12) 1.2027(4) 0.1898(8) 0.042(6) Uani 1 1 d . U . . .
H11 H 0.724378 1.282981 0.213592 0.051 Uiso 1 1 calc R . . . .
C12 C 0.8846(12) 1.1718(4) 0.1484(7) 0.034(6) Uani 1 1 d . U . . .
H12 H 0.955499 1.230039 0.143824 0.041 Uiso 1 1 calc R . . . .
C13 C 0.9116(12) 1.0500(4) 0.1141(8) 0.032(3) Uani 1 1 d . U . . .
H13 H 1.003747 1.024613 0.090183 0.038 Uiso 1 1 calc R . . . .
Fe1' Fe 0.500000 1.000000 0.500000 0.0227(14) Uani 1 2 d S TU P . .
S1' S 0.2850(3) 0.97640(11) 0.1351(2) 0.032(2) Uani 1 1 d . U . . .
N1' N 0.4064(11) 1.0041(4) 0.3517(7) 0.022(3) Uani 1 1 d . U . . .
N2' N 0.3034(9) 1.0457(3) 0.5709(6) 0.022(4) Uani 1 1 d . U . . .
N3' N 0.4045(9) 0.8388(3) 0.4840(6) 0.024(4) Uani 1 1 d . U . . .
N4' N 0.4373(9) 0.7222(3) 0.4330(6) 0.029(4) Uani 1 1 d . U . . .
N5' N 0.2086(8) 0.7284(3) 0.4865(5) 0.024(4) Uani 1 1 d . U . . .
N6' N 0.0687(9) 0.6962(3) 0.5143(7) 0.027(5) Uani 1 1 d . U . . .
H6'A H 0.012661 0.657928 0.449189 0.033 Uiso 1 1 d GR . . . .
H6'B H 0.072040 0.654685 0.561262 0.033 Uiso 1 1 d GR . . . .
N7' N 0.1666(11) 0.4923(4) 0.3520(8) 0.035(4) Uani 1 1 d . U . . .
C1' C 0.3539(13) 0.9922(4) 0.2633(8) 0.018(3) Uani 1 1 d . U . . .
C2' C 0.2619(11) 1.1572(4) 0.6185(7) 0.033(6) Uani 1 1 d . U . . .
H2' H 0.326191 1.221870 0.620354 0.040 Uiso 1 1 calc R . . . .
C3' C 0.1250(11) 1.1776(4) 0.6648(7) 0.030(6) Uani 1 1 d . U . . .
H3' H 0.098958 1.255447 0.697088 0.035 Uiso 1 1 calc R . . . .
C4' C 0.0279(11) 1.0844(4) 0.6636(7) 0.031(6) Uani 1 1 d . U . . .
H4' H -0.063426 1.098350 0.695058 0.037 Uiso 1 1 calc R . . . .
C5' C 0.0682(11) 0.9679(4) 0.6144(7) 0.035(6) Uani 1 1 d . U . . .
H5' H 0.005435 0.902134 0.611639 0.042 Uiso 1 1 calc R . . . .
C6' C 0.2069(11) 0.9551(4) 0.5697(7) 0.021(3) Uani 1 1 d . U . . .
C7' C 0.2729(11) 0.8408(4) 0.5179(7) 0.023(4) Uani 1 1 d . U . . .
C8' C 0.3205(11) 0.6588(4) 0.4348(7) 0.027(4) Uani 1 1 d . U . . .
C9' C 0.2952(13) 0.5276(4) 0.3843(10) 0.025(4) Uani 1 1 d . U . . .
C10' C 0.1427(12) 0.3737(4) 0.3093(7) 0.035(5) Uani 1 1 d . U . . .
H10' H 0.049624 0.346378 0.281812 0.042 Uiso 1 1 calc R . . . .
C11' C 0.2554(15) 0.2921(4) 0.3060(11) 0.035(5) Uani 1 1 d . U . . .
H11' H 0.236517 0.210487 0.279663 0.042 Uiso 1 1 calc R . . . .
C12' C 0.3918(14) 0.3319(5) 0.3411(10) 0.041(5) Uani 1 1 d . U . . .
H12' H 0.467283 0.277441 0.337843 0.049 Uiso 1 1 calc R . . . .
C13' C 0.4211(12) 0.4544(4) 0.3825(8) 0.032(3) Uani 1 1 d . U . . .
H13' H 0.514062 0.485171 0.406704 0.038 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 1.996(4) . ?
Fe1 N1 1.996(4) 2_765 ?
Fe1 N2 2.096(11) 2_765 ?
Fe1 N2 2.096(11) . ?
Fe1 N3 2.034(4) 2_765 ?
Fe1 N3 2.034(4) . ?
S1 C1 1.637(6) . ?
N1 C1 1.150(7) . ?
N2 C2 1.334(12) . ?
N2 C6 1.352(9) . ?
N3 N4 1.397(10) . ?
N3 C7 1.28(2) . ?
N4 C8 1.327(12) . ?
N5 N6 1.426(16) . ?
N5 C7 1.370(6) . ?
N5 C8 1.353(19) . ?
N6 H6A 0.9080 . ?
N6 H6B 0.8570 . ?
N7 C9 1.334(9) . ?
N7 C10 1.361(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.39(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.386(12) . ?
C4 H4 0.9300 . ?
C4 C5 1.410(12) . ?
C5 H5 0.9300 . ?
C5 C6 1.38(2) . ?
C6 C7 1.470(17) . ?
C8 C9 1.492(6) . ?
C9 C13 1.358(11) . ?
C10 H10 0.9300 . ?
C10 C11 1.347(11) . ?
C11 H11 0.9300 . ?
C11 C12 1.384(10) . ?
C12 H12 0.9300 . ?
C12 C13 1.390(5) . ?
C13 H13 0.9300 . ?
Fe1' N1' 1.975(10) . ?
Fe1' N1' 1.975(10) 2_676 ?
Fe1' N2' 2.043(5) . ?
Fe1' N2' 2.043(5) 2_676 ?
Fe1' N3' 1.989(5) . ?
Fe1' N3' 1.989(5) 2_676 ?
S1' C1' 1.632(13) . ?
N1' C1' 1.142(17) . ?
N2' C2' 1.348(4) . ?
N2' C6' 1.343(9) . ?
N3' N4' 1.386(4) . ?
N3' C7' 1.281(9) . ?
N4' C8' 1.282(11) . ?
N5' N6' 1.394(8) . ?
N5' C7' 1.374(9) . ?
N5' C8' 1.387(6) . ?
N6' H6'A 0.9511 . ?
N6' H6'B 0.8089 . ?
N7' C9' 1.261(19) . ?
N7' C10' 1.354(9) . ?
C2' H2' 0.9300 . ?
C2' C3' 1.390(10) . ?
C3' H3' 0.9300 . ?
C3' C4' 1.369(11) . ?
C4' H4' 0.9300 . ?
C4' C5' 1.398(5) . ?
C5' H5' 0.9300 . ?
C5' C6' 1.391(10) . ?
C6' C7' 1.470(4) . ?
C8' C9' 1.505(9) . ?
C9' C13' 1.428(13) . ?
C10' H10' 0.9300 . ?
C10' C11' 1.391(12) . ?
C11' H11' 0.9300 . ?
C11' C12' 1.35(2) . ?
C12' H12' 0.9300 . ?
C12' C13' 1.400(10) . ?
C13' H13' 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Fe1 N1 180.0(2) . 2_765 ?
N1 Fe1 N2 87.7(3) 2_765 2_765 ?
N1 Fe1 N2 92.3(3) 2_765 . ?
N1 Fe1 N2 92.3(3) . 2_765 ?
N1 Fe1 N2 87.7(3) . . ?
N1 Fe1 N3 93.84(18) . 2_765 ?
N1 Fe1 N3 93.84(19) 2_765 . ?
N1 Fe1 N3 86.16(19) . . ?
N1 Fe1 N3 86.16(19) 2_765 2_765 ?
N2 Fe1 N2 180.0(4) . 2_765 ?
N3 Fe1 N2 101.6(3) 2_765 . ?
N3 Fe1 N2 78.4(3) . . ?
N3 Fe1 N2 78.4(3) 2_765 2_765 ?
N3 Fe1 N2 101.6(3) . 2_765 ?
N3 Fe1 N3 180.0 2_765 . ?
C1 N1 Fe1 170.1(4) . . ?
C2 N2 Fe1 126.2(7) . . ?
C2 N2 C6 118.6(11) . . ?
C6 N2 Fe1 115.0(7) . . ?
N4 N3 Fe1 134.2(8) . . ?
C7 N3 Fe1 114.4(6) . . ?
C7 N3 N4 110.4(5) . . ?
C8 N4 N3 103.4(9) . . ?
C7 N5 N6 124.0(11) . . ?
C8 N5 N6 131.0(5) . . ?
C8 N5 C7 104.4(10) . . ?
N5 N6 H6A 109.4 . . ?
N5 N6 H6B 108.4 . . ?
H6A N6 H6B 101.5 . . ?
C9 N7 C10 114.6(6) . . ?
N1 C1 S1 179.7(11) . . ?
N2 C2 H2 118.9 . . ?
N2 C2 C3 122.2(8) . . ?
C3 C2 H2 118.9 . . ?
C2 C3 H3 119.6 . . ?
C4 C3 C2 120.9(8) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 H4 121.9 . . ?
C3 C4 C5 116.2(11) . . ?
C5 C4 H4 121.9 . . ?
C4 C5 H5 119.8 . . ?
C6 C5 C4 120.3(7) . . ?
C6 C5 H5 119.8 . . ?
N2 C6 C5 121.8(8) . . ?
N2 C6 C7 110.8(12) . . ?
C5 C6 C7 127.3(7) . . ?
N3 C7 N5 109.7(11) . . ?
N3 C7 C6 120.9(6) . . ?
N5 C7 C6 129.3(12) . . ?
N4 C8 N5 112.1(5) . . ?
N4 C8 C9 124.2(10) . . ?
N5 C8 C9 123.6(10) . . ?
N7 C9 C8 113.6(7) . . ?
N7 C9 C13 124.7(4) . . ?
C13 C9 C8 121.6(6) . . ?
N7 C10 H10 117.6 . . ?
C11 C10 N7 124.7(6) . . ?
C11 C10 H10 117.6 . . ?
C10 C11 H11 120.4 . . ?
C10 C11 C12 119.2(4) . . ?
C12 C11 H11 120.4 . . ?
C11 C12 H12 121.4 . . ?
C11 C12 C13 117.2(7) . . ?
C13 C12 H12 121.4 . . ?
C9 C13 C12 119.3(7) . . ?
C9 C13 H13 120.4 . . ?
C12 C13 H13 120.4 . . ?
N1' Fe1' N1' 180.0 . 2_676 ?
N1' Fe1' N2' 91.9(3) 2_676 . ?
N1' Fe1' N2' 88.1(3) 2_676 2_676 ?
N1' Fe1' N2' 88.1(3) . . ?
N1' Fe1' N2' 91.9(3) . 2_676 ?
N1' Fe1' N3' 86.0(3) . . ?
N1' Fe1' N3' 94.0(3) 2_676 . ?
N1' Fe1' N3' 94.0(3) . 2_676 ?
N1' Fe1' N3' 86.0(3) 2_676 2_676 ?
N2' Fe1' N2' 180.0 2_676 . ?
N3' Fe1' N2' 79.25(18) 2_676 2_676 ?
N3' Fe1' N2' 100.75(18) . 2_676 ?
N3' Fe1' N2' 100.75(18) 2_676 . ?
N3' Fe1' N2' 79.25(18) . . ?
N3' Fe1' N3' 180.0 . 2_676 ?
C1' N1' Fe1' 171.9(4) . . ?
C2' N2' Fe1' 126.3(5) . . ?
C6' N2' Fe1' 116.4(2) . . ?
C6' N2' C2' 117.3(5) . . ?
N4' N3' Fe1' 136.0(4) . . ?
C7' N3' Fe1' 114.4(3) . . ?
C7' N3' N4' 109.1(6) . . ?
C8' N4' N3' 106.4(5) . . ?
C7' N5' N6' 125.5(4) . . ?
C7' N5' C8' 103.3(6) . . ?
C8' N5' N6' 130.8(5) . . ?
N5' N6' H6'A 111.4 . . ?
N5' N6' H6'B 111.5 . . ?
H6'A N6' H6'B 111.2 . . ?
C9' N7' C10' 118.1(7) . . ?
N1' C1' S1' 177.8(10) . . ?
N2' C2' H2' 119.4 . . ?
N2' C2' C3' 121.3(7) . . ?
C3' C2' H2' 119.4 . . ?
C2' C3' H3' 119.6 . . ?
C4' C3' C2' 120.8(4) . . ?
C4' C3' H3' 119.6 . . ?
C3' C4' H4' 120.5 . . ?
C3' C4' C5' 118.9(6) . . ?
C5' C4' H4' 120.5 . . ?
C4' C5' H5' 121.6 . . ?
C6' C5' C4' 116.7(6) . . ?
C6' C5' H5' 121.6 . . ?
N2' C6' C5' 124.9(4) . . ?
N2' C6' C7' 109.4(5) . . ?
C5' C6' C7' 125.6(6) . . ?
N3' C7' N5' 109.9(4) . . ?
N3' C7' C6' 120.4(6) . . ?
N5' C7' C6' 129.3(7) . . ?
N4' C8' N5' 111.2(4) . . ?
N4' C8' C9' 127.7(5) . . ?
N5' C8' C9' 121.0(8) . . ?
N7' C9' C8' 118.0(8) . . ?
N7' C9' C13' 126.5(6) . . ?
C13' C9' C8' 115.5(11) . . ?
N7' C10' H10' 119.5 . . ?
N7' C10' C11' 121.0(11) . . ?
C11' C10' H10' 119.5 . . ?
C10' C11' H11' 120.1 . . ?
C12' C11' C10' 119.7(6) . . ?
C12' C11' H11' 120.1 . . ?
C11' C12' H12' 119.7 . . ?
C11' C12' C13' 120.7(8) . . ?
C13' C12' H12' 119.7 . . ?
C9' C13' H13' 123.1 . . ?
C12' C13' C9' 113.9(10) . . ?
C12' C13' H13' 123.1 . . ?

_olex2_exptl_crystal_mounting_method 
'Crystal was mounted inside a Diamond Anvil Cell'
_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT029_polymorph_b_16kbar_0m_mp 
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.298 Why?  
RESPONSE: Data were measured inside a diamond anvil cell limiting access
to diffraction geometries
;
_vrf_PLAT088_polymorph_b_16kbar_0m_mp 
;
PROBLEM: Poor Data / Parameter Ratio ....................       4.89 Note  
RESPONSE: Sample undergoes a single crystal to single crystal transformation
between 11.0 kbar and 13.5 kbar with a coupled loss in symmetry. Reduction in
symmetry to triclinic P-1 reduces the completeness of the data and doubles
the number of atoms in the asymmetric unit
;
_vrf_PLAT911_polymorph_b_16kbar_0m_mp 
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600       3127 Report
RESPONSE: Relflections are compromised by not only the accessible geometries
but also coincidence with reflections from the diamond crystals. These 
pathological cases have been removed from the data
;
####################################################################### 
# 
# 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_polyd_12kbar
_database_code_depnum_ccdc_archive 'CCDC 2086324'
loop_
_audit_author_name
_audit_author_address
'Hazel Sparkes'
;University of Bristol
United Kingdom
;
_audit_update_record             
;
2021-05-27 deposited with the CCDC.	2021-07-12 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT029_polyd_12kbar        
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.574 Why?
RESPONSE: The data were collected with the sample contained  in a diamond anvil cell at high pressure ~12.0 kbar, limiting  the accessible reflections.
;
_vrf_PLAT088_polyd_12kbar        
;
PROBLEM: Poor Data / Parameter Ratio ....................       6.62 Note
RESPONSE: Data were collected within a diamond anvil cell.
;
_vrf_PLAT911_polyd_12kbar        
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.595       1640 Report
RESPONSE: Relflections are compromised by not only the accessible geometries but also coincidence with reflections from the diamond crystals. These  pathological cases have been removed from the data.
;
# Added during the CSD deposition process: Thursday 27 May 2021 03:26 PM
# end Validation Reply Form

_audit_creation_date             2021-03-18
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
'bis(3,5-bis(pyridin-2-yl)-4H-1,2,4-triazol-4-amine)-bis(isothiocyanato)-Iron (II)'
_chemical_formula_moiety         '2(C13 H10 Fe0.5 N7 S)'
_chemical_formula_sum            'C26 H20 Fe N14 S2'
_chemical_formula_weight         648.53
_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 0.0013 0.0009 '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 0.2928 0.5488 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0030 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.0831 0.0770 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.6433(7)
_cell_length_b                   15.3285(16)
_cell_length_c                   16.4392(11)
_cell_angle_alpha                90
_cell_angle_beta                 107.475(4)
_cell_angle_gamma                90
_cell_volume                     2558.2(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7727
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      19.494
_cell_measurement_theta_min      2.627
_shelx_estimated_absorpt_T_max   0.951
_shelx_estimated_absorpt_T_min   0.928
_exptl_absorpt_coefficient_mu    0.420
_exptl_absorpt_correction_T_max  0.7444
_exptl_absorpt_correction_T_min  0.6000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0869 before and 0.0638 after correction.
The Ratio of minimum to maximum transmission is 0.8060.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.684
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1328
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method 
'Slow diffusion crystalisation of a layered solution of methanol and a methanol water mix.'
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0545
_diffrn_reflns_av_unetI/netI     0.0352
_diffrn_reflns_Laue_measured_fraction_full 0.574
_diffrn_reflns_Laue_measured_fraction_max 0.574
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22284
_diffrn_reflns_point_group_measured_fraction_full 0.574
_diffrn_reflns_point_group_measured_fraction_max 0.574
_diffrn_reflns_theta_full        19.509
_diffrn_reflns_theta_max         19.509
_diffrn_reflns_theta_min         1.466
_diffrn_ambient_temperature      296.15
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.574
_diffrn_measured_fraction_theta_max 0.574
_diffrn_measurement_device       'four-circle Huber diffractometer'
_diffrn_measurement_device_type  'Bruker APEX2 area detector'
_diffrn_measurement_method       'φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56086
_diffrn_source                   'microfocus sealed X-ray tube Ag'
_diffrn_source_current           0.6
_diffrn_source_power             0.03
_diffrn_source_type              'Incoatec I\ms Ag'
_diffrn_source_voltage           50.0
_diffrn_special_details          
'High pressure experiment in a Diamond Anvil Cell at 12.8 kbar.'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2046
_reflns_number_total             2601
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XS  (Sheldrick, 2008)'
_refine_diff_density_max         0.305
_refine_diff_density_min         -0.272
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     393
_refine_ls_number_reflns         2601
_refine_ls_number_restraints     346
_refine_ls_R_factor_all          0.0642
_refine_ls_R_factor_gt           0.0466
_refine_ls_restrained_S_all      1.042
_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)+(0.0389P)²+7.8838P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1111
_refine_ls_wR_factor_ref         0.1213
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Rotating group:
 N6(H6A,H6B), N13(H13A,H13B)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C15(H15), C16(H16), C17(H17), C18(H18),
 C23(H23), C24(H24), C25(H25), C26(H26), C13(H13), C12(H12), C10(H10), C11(H11)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.000000 0.500000 0.000000 0.0211(3) Uani 1 2 d S . P . .
Fe2 Fe 0.000000 0.500000 0.500000 0.0209(3) Uani 1 2 d S . P . .
S1 S -0.17587(14) 0.43181(13) 0.22660(10) 0.0384(5) Uani 1 1 d . . . . .
S2 S 0.44004(13) 0.54609(14) 0.66970(11) 0.0464(6) Uani 1 1 d . . . A 1
N1 N -0.0404(4) 0.4636(4) 0.1092(3) 0.0342(15) Uani 1 1 d . . . . .
N2 N 0.1261(4) 0.5999(4) 0.0675(3) 0.0269(13) Uani 1 1 d . . . . .
N3 N 0.1842(4) 0.4400(4) 0.0355(3) 0.0283(13) Uani 1 1 d . . . . .
N4 N 0.2323(4) 0.3623(4) 0.0175(3) 0.0322(14) Uani 1 1 d . . . . .
N5 N 0.3965(4) 0.4516(4) 0.0758(3) 0.0263(12) Uani 1 1 d . . . . .
N6 N 0.5249(4) 0.4859(4) 0.1129(4) 0.0449(17) Uani 1 1 d . . . . .
H6A H 0.581005 0.457123 0.095242 0.054 Uiso 1 1 d R U . . .
H6B H 0.523913 0.539419 0.096841 0.054 Uiso 1 1 d R U . . .
N8 N 0.1794(4) 0.5235(3) 0.5710(3) 0.0264(13) Uani 1 1 d . . . . .
N9 N 0.0046(4) 0.6035(4) 0.4284(3) 0.0225(12) Uani 1 1 d . . . . .
N10 N 0.0784(4) 0.4450(4) 0.4179(3) 0.0231(12) Uani 1 1 d . . . . .
N11 N 0.1244(4) 0.3656(4) 0.4043(3) 0.0273(13) Uani 1 1 d . . . . .
N12 N 0.1749(4) 0.4610(4) 0.3198(3) 0.0241(12) Uani 1 1 d . . . . .
N13 N 0.2215(4) 0.5049(4) 0.2590(3) 0.0338(15) Uani 1 1 d . . . . .
H13A H 0.297267 0.483811 0.258870 0.041 Uiso 1 1 d R U . . .
H13B H 0.166267 0.498824 0.208243 0.041 Uiso 1 1 d R U . . .
N14 N 0.3100(4) 0.3301(4) 0.2560(3) 0.0315(14) Uani 1 1 d . . . . .
C1 C -0.0984(5) 0.4501(5) 0.1571(4) 0.0247(15) Uani 1 1 d . . . . .
C2 C 0.0899(6) 0.6777(5) 0.0891(4) 0.0335(17) Uani 1 1 d . . . . .
H2 H 0.000411 0.690373 0.073931 0.040 Uiso 1 1 calc R U . . .
C3 C 0.1756(6) 0.7394(5) 0.1318(4) 0.0437(18) Uani 1 1 d . . . . .
H3 H 0.145177 0.793479 0.143328 0.052 Uiso 1 1 calc R U . . .
C4 C 0.3084(6) 0.7210(6) 0.1579(5) 0.049(2) Uani 1 1 d . . . . .
H4 H 0.369053 0.761616 0.188665 0.058 Uiso 1 1 calc R U . . .
C5 C 0.3492(6) 0.6412(6) 0.1374(4) 0.0419(19) Uani 1 1 d . . . . .
H5 H 0.438588 0.627954 0.153074 0.050 Uiso 1 1 calc R U . . .
C6 C 0.2581(5) 0.5809(4) 0.0938(4) 0.0249(14) Uani 1 1 d . . . . .
C7 C 0.2830(5) 0.4939(4) 0.0698(4) 0.0238(14) Uani 1 1 d . . . . .
C8 C 0.3619(5) 0.3710(5) 0.0435(4) 0.0265(14) Uani 1 1 d . . . . .
C14 C 0.2869(5) 0.5308(4) 0.6123(4) 0.0289(16) Uani 1 1 d . . . . .
C15 C -0.0444(5) 0.6812(5) 0.4338(4) 0.0243(15) Uani 1 1 d . . . . .
H15 H -0.088686 0.690011 0.474065 0.029 Uiso 1 1 calc R U . . .
C16 C -0.0332(5) 0.7511(5) 0.3824(4) 0.0276(15) Uani 1 1 d . . . . .
H16 H -0.067612 0.805522 0.388849 0.033 Uiso 1 1 calc R U . . .
C17 C 0.0297(5) 0.7377(5) 0.3221(4) 0.0312(16) Uani 1 1 d . . . . .
H17 H 0.038349 0.783303 0.286880 0.037 Uiso 1 1 calc R U . . .
C18 C 0.0792(5) 0.6582(5) 0.3136(4) 0.0296(16) Uani 1 1 d . . . . .
H18 H 0.121789 0.648841 0.272595 0.035 Uiso 1 1 calc R U . B 1
C19 C 0.0657(5) 0.5901(5) 0.3672(4) 0.0245(14) Uani 1 1 d . . . . .
C20 C 0.1084(5) 0.5047(5) 0.3670(4) 0.0225(14) Uani 1 1 d . . . . .
C21 C 0.1828(5) 0.3776(5) 0.3440(4) 0.0230(13) Uani 1 1 d . . . . .
C22 C 0.2426(5) 0.3056(5) 0.3088(4) 0.0242(15) Uani 1 1 d . . . . .
C23 C 0.3614(6) 0.2632(6) 0.2223(4) 0.0392(18) Uani 1 1 d . . . . .
H23 H 0.411763 0.277468 0.186740 0.047 Uiso 1 1 calc R U . . .
C24 C 0.3456(6) 0.1784(6) 0.2359(4) 0.0453(19) Uani 1 1 d . . . . .
H24 H 0.379060 0.135917 0.207755 0.054 Uiso 1 1 calc R U . . .
C25 C 0.2784(6) 0.1553(6) 0.2928(5) 0.0431(19) Uani 1 1 d . . . . .
H25 H 0.268123 0.097041 0.305403 0.052 Uiso 1 1 calc R U . . .
C26 C 0.2269(5) 0.2215(5) 0.3302(4) 0.0335(17) Uani 1 1 d . . . . .
H26 H 0.182206 0.208755 0.369481 0.040 Uiso 1 1 calc R U . . .
N7 N 0.5754(4) 0.3247(4) 0.0424(3) 0.0405(16) Uani 1 1 d . . . . .
C9 C 0.4525(5) 0.3002(5) 0.0370(4) 0.0323(15) Uani 1 1 d . . . . .
C13 C 0.4097(6) 0.2156(6) 0.0286(4) 0.0408(17) Uani 1 1 d . . . . .
H13 H 0.324069 0.202141 0.027503 0.049 Uiso 1 1 calc R U . . .
C12 C 0.4955(7) 0.1505(7) 0.0217(5) 0.056(2) Uani 1 1 d . . . . .
H12 H 0.467984 0.092747 0.013020 0.067 Uiso 1 1 calc R U . . .
C10 C 0.6579(6) 0.2588(7) 0.0385(5) 0.052(2) Uani 1 1 d . . . . .
H10 H 0.744793 0.273014 0.043410 0.063 Uiso 1 1 calc R U . . .
C11 C 0.6229(6) 0.1736(7) 0.0280(4) 0.056(2) Uani 1 1 d . . . . .
H11 H 0.684145 0.131397 0.025055 0.067 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 2.045(5) 3_565 ?
Fe1 N1 2.045(5) . ?
Fe1 N2 2.117(5) . ?
Fe1 N2 2.117(5) 3_565 ?
Fe1 N3 2.084(4) . ?
Fe1 N3 2.084(4) 3_565 ?
Fe2 N8 1.949(4) . ?
Fe2 N8 1.949(4) 3_566 ?
Fe2 N9 1.984(5) 3_566 ?
Fe2 N9 1.984(5) . ?
Fe2 N10 1.976(5) 3_566 ?
Fe2 N10 1.976(5) . ?
S1 C1 1.622(6) . ?
S2 C14 1.637(5) . ?
N1 C1 1.156(7) . ?
N2 C2 1.334(9) . ?
N2 C6 1.371(7) . ?
N3 N4 1.365(7) . ?
N3 C7 1.323(7) . ?
N4 C8 1.323(7) . ?
N5 N6 1.420(6) . ?
N5 C7 1.349(7) . ?
N5 C8 1.352(8) . ?
N6 H6A 0.8601 . ?
N6 H6B 0.8604 . ?
N8 C14 1.147(7) . ?
N9 C15 1.315(8) . ?
N9 C19 1.368(7) . ?
N10 N11 1.355(8) . ?
N10 C20 1.341(8) . ?
N11 C21 1.333(7) . ?
N12 N13 1.412(6) . ?
N12 C20 1.372(7) . ?
N12 C21 1.334(8) . ?
N13 H13A 0.8694 . ?
N13 H13B 0.8692 . ?
N14 C22 1.336(8) . ?
N14 C23 1.357(9) . ?
C2 H2 0.9300 . ?
C2 C3 1.354(10) . ?
C3 H3 0.9300 . ?
C3 C4 1.378(9) . ?
C4 H4 0.9300 . ?
C4 C5 1.372(11) . ?
C5 H5 0.9300 . ?
C5 C6 1.377(9) . ?
C6 C7 1.436(9) . ?
C8 C9 1.476(9) . ?
C15 H15 0.9300 . ?
C15 C16 1.391(9) . ?
C16 H16 0.9300 . ?
C16 C17 1.368(8) . ?
C17 H17 0.9300 . ?
C17 C18 1.350(10) . ?
C18 H18 0.9300 . ?
C18 C19 1.400(9) . ?
C19 C20 1.386(9) . ?
C21 C22 1.476(9) . ?
C22 C26 1.359(10) . ?
C23 H23 0.9300 . ?
C23 C24 1.339(11) . ?
C24 H24 0.9300 . ?
C24 C25 1.383(10) . ?
C25 H25 0.9300 . ?
C25 C26 1.384(11) . ?
C26 H26 0.9300 . ?
N7 C9 1.338(7) . ?
N7 C10 1.352(9) . ?
C9 C13 1.367(10) . ?
C13 H13 0.9300 . ?
C13 C12 1.380(10) . ?
C12 H12 0.9300 . ?
C12 C11 1.375(10) . ?
C10 H10 0.9300 . ?
C10 C11 1.355(12) . ?
C11 H11 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Fe1 N1 180.0 3_565 . ?
N1 Fe1 N2 89.7(2) . 3_565 ?
N1 Fe1 N2 89.7(2) 3_565 . ?
N1 Fe1 N2 90.3(2) 3_565 3_565 ?
N1 Fe1 N2 90.3(2) . . ?
N1 Fe1 N3 86.5(2) 3_565 . ?
N1 Fe1 N3 86.5(2) . 3_565 ?
N1 Fe1 N3 93.5(2) 3_565 3_565 ?
N1 Fe1 N3 93.5(2) . . ?
N2 Fe1 N2 180.0 . 3_565 ?
N3 Fe1 N2 102.87(19) . 3_565 ?
N3 Fe1 N2 77.13(19) . . ?
N3 Fe1 N2 102.87(19) 3_565 . ?
N3 Fe1 N2 77.13(19) 3_565 3_565 ?
N3 Fe1 N3 180.0 . 3_565 ?
N8 Fe2 N8 180.0 . 3_566 ?
N8 Fe2 N9 90.76(19) . . ?
N8 Fe2 N9 90.76(19) 3_566 3_566 ?
N8 Fe2 N9 89.24(19) 3_566 . ?
N8 Fe2 N9 89.24(19) . 3_566 ?
N8 Fe2 N10 92.93(18) 3_566 . ?
N8 Fe2 N10 92.93(18) . 3_566 ?
N8 Fe2 N10 87.07(18) 3_566 3_566 ?
N8 Fe2 N10 87.07(18) . . ?
N9 Fe2 N9 180.0 . 3_566 ?
N10 Fe2 N9 81.1(2) 3_566 3_566 ?
N10 Fe2 N9 98.9(2) . 3_566 ?
N10 Fe2 N9 98.9(2) 3_566 . ?
N10 Fe2 N9 81.1(2) . . ?
N10 Fe2 N10 180.0 . 3_566 ?
C1 N1 Fe1 160.5(4) . . ?
C2 N2 Fe1 126.7(4) . . ?
C2 N2 C6 117.2(6) . . ?
C6 N2 Fe1 116.1(4) . . ?
N4 N3 Fe1 135.0(4) . . ?
C7 N3 Fe1 113.8(4) . . ?
C7 N3 N4 109.7(4) . . ?
C8 N4 N3 105.3(6) . . ?
C7 N5 N6 125.4(5) . . ?
C7 N5 C8 106.2(4) . . ?
C8 N5 N6 128.4(5) . . ?
N5 N6 H6A 110.0 . . ?
N5 N6 H6B 107.4 . . ?
H6A N6 H6B 109.4 . . ?
C14 N8 Fe2 174.9(5) . . ?
C15 N9 Fe2 127.1(4) . . ?
C15 N9 C19 118.1(5) . . ?
C19 N9 Fe2 114.8(4) . . ?
N11 N10 Fe2 138.0(4) . . ?
C20 N10 Fe2 111.3(5) . . ?
C20 N10 N11 110.1(5) . . ?
C21 N11 N10 105.8(5) . . ?
C20 N12 N13 121.2(6) . . ?
C21 N12 N13 131.5(5) . . ?
C21 N12 C20 107.3(5) . . ?
N12 N13 H13A 110.4 . . ?
N12 N13 H13B 110.4 . . ?
H13A N13 H13B 108.6 . . ?
C22 N14 C23 114.4(7) . . ?
N1 C1 S1 178.3(5) . . ?
N2 C2 H2 118.0 . . ?
N2 C2 C3 124.0(6) . . ?
C3 C2 H2 118.0 . . ?
C2 C3 H3 120.5 . . ?
C2 C3 C4 119.1(7) . . ?
C4 C3 H3 120.5 . . ?
C3 C4 H4 120.7 . . ?
C5 C4 C3 118.5(7) . . ?
C5 C4 H4 120.8 . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 120.1(6) . . ?
C6 C5 H5 120.0 . . ?
N2 C6 C5 121.1(6) . . ?
N2 C6 C7 111.5(5) . . ?
C5 C6 C7 127.4(5) . . ?
N3 C7 N5 108.1(5) . . ?
N3 C7 C6 120.5(5) . . ?
N5 C7 C6 131.4(5) . . ?
N4 C8 N5 110.7(5) . . ?
N4 C8 C9 122.8(7) . . ?
N5 C8 C9 126.4(5) . . ?
N8 C14 S2 177.3(6) . . ?
N9 C15 H15 118.4 . . ?
N9 C15 C16 123.3(6) . . ?
C16 C15 H15 118.4 . . ?
C15 C16 H16 120.8 . . ?
C17 C16 C15 118.3(7) . . ?
C17 C16 H16 120.8 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.1(6) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 120.3 . . ?
C17 C18 C19 119.4(6) . . ?
C19 C18 H18 120.3 . . ?
N9 C19 C18 120.8(6) . . ?
N9 C19 C20 111.8(5) . . ?
C20 C19 C18 127.4(6) . . ?
N10 C20 N12 106.2(6) . . ?
N10 C20 C19 120.2(5) . . ?
N12 C20 C19 133.4(5) . . ?
N11 C21 N12 110.6(5) . . ?
N11 C21 C22 122.7(7) . . ?
N12 C21 C22 126.6(6) . . ?
N14 C22 C21 115.0(7) . . ?
N14 C22 C26 124.6(5) . . ?
C26 C22 C21 120.4(6) . . ?
N14 C23 H23 117.3 . . ?
C24 C23 N14 125.4(7) . . ?
C24 C23 H23 117.3 . . ?
C23 C24 H24 120.7 . . ?
C23 C24 C25 118.6(6) . . ?
C25 C24 H24 120.7 . . ?
C24 C25 H25 121.1 . . ?
C24 C25 C26 117.8(9) . . ?
C26 C25 H25 121.1 . . ?
C22 C26 C25 119.0(7) . . ?
C22 C26 H26 120.5 . . ?
C25 C26 H26 120.5 . . ?
C9 N7 C10 115.0(7) . . ?
N7 C9 C8 115.8(7) . . ?
N7 C9 C13 124.2(6) . . ?
C13 C9 C8 120.0(5) . . ?
C9 C13 H13 120.5 . . ?
C9 C13 C12 119.1(7) . . ?
C12 C13 H13 120.5 . . ?
C13 C12 H12 121.0 . . ?
C11 C12 C13 118.0(9) . . ?
C11 C12 H12 121.0 . . ?
N7 C10 H10 117.7 . . ?
N7 C10 C11 124.7(7) . . ?
C11 C10 H10 117.7 . . ?
C12 C11 H11 120.5 . . ?
C10 C11 C12 119.0(7) . . ?
C10 C11 H11 120.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N2 C2 C3 -179.4(5) . . . . ?
Fe1 N2 C6 C5 179.3(5) . . . . ?
Fe1 N2 C6 C7 -0.6(6) . . . . ?
Fe1 N3 N4 C8 165.8(4) . . . . ?
Fe1 N3 C7 N5 -169.1(4) . . . . ?
Fe1 N3 C7 C6 11.1(7) . . . . ?
Fe2 N9 C15 C16 178.0(4) . . . . ?
Fe2 N9 C19 C18 -178.3(4) . . . . ?
Fe2 N9 C19 C20 1.8(6) . . . . ?
Fe2 N10 N11 C21 -170.6(4) . . . . ?
Fe2 N10 C20 N12 173.4(3) . . . . ?
Fe2 N10 C20 C19 -9.7(6) . . . . ?
N2 C2 C3 C4 -2.5(11) . . . . ?
N2 C6 C7 N3 -7.0(8) . . . . ?
N2 C6 C7 N5 173.3(6) . . . . ?
N3 N4 C8 N5 -1.0(7) . . . . ?
N3 N4 C8 C9 178.8(6) . . . . ?
N4 N3 C7 N5 -0.9(7) . . . . ?
N4 N3 C7 C6 179.3(6) . . . . ?
N4 C8 C9 N7 161.7(6) . . . . ?
N4 C8 C9 C13 -20.2(9) . . . . ?
N5 C8 C9 N7 -18.6(9) . . . . ?
N5 C8 C9 C13 159.6(6) . . . . ?
N6 N5 C7 N3 -176.9(5) . . . . ?
N6 N5 C7 C6 2.9(10) . . . . ?
N6 N5 C8 N4 177.6(5) . . . . ?
N6 N5 C8 C9 -2.2(10) . . . . ?
N9 C15 C16 C17 1.3(9) . . . . ?
N9 C19 C20 N10 5.4(7) . . . . ?
N9 C19 C20 N12 -178.8(6) . . . . ?
N10 N11 C21 N12 0.0(6) . . . . ?
N10 N11 C21 C22 -178.0(5) . . . . ?
N11 N10 C20 N12 0.2(6) . . . . ?
N11 N10 C20 C19 177.1(5) . . . . ?
N11 C21 C22 N14 -172.7(5) . . . . ?
N11 C21 C22 C26 7.6(8) . . . . ?
N12 C21 C22 N14 9.6(8) . . . . ?
N12 C21 C22 C26 -170.1(5) . . . . ?
N13 N12 C20 N10 -179.9(4) . . . . ?
N13 N12 C20 C19 3.8(9) . . . . ?
N13 N12 C21 N11 179.8(5) . . . . ?
N13 N12 C21 C22 -2.2(9) . . . . ?
N14 C22 C26 C25 -3.0(9) . . . . ?
N14 C23 C24 C25 -4.1(11) . . . . ?
C2 N2 C6 C5 -2.7(9) . . . . ?
C2 N2 C6 C7 177.3(5) . . . . ?
C2 C3 C4 C5 1.8(12) . . . . ?
C3 C4 C5 C6 -1.7(12) . . . . ?
C4 C5 C6 N2 2.2(11) . . . . ?
C4 C5 C6 C7 -177.8(7) . . . . ?
C5 C6 C7 N3 173.0(6) . . . . ?
C5 C6 C7 N5 -6.7(11) . . . . ?
C6 N2 C2 C3 2.9(10) . . . . ?
C7 N3 N4 C8 1.2(7) . . . . ?
C7 N5 C8 N4 0.5(7) . . . . ?
C7 N5 C8 C9 -179.3(6) . . . . ?
C8 N5 C7 N3 0.3(6) . . . . ?
C8 N5 C7 C6 -179.9(6) . . . . ?
C8 C9 C13 C12 179.3(6) . . . . ?
C15 N9 C19 C18 1.9(8) . . . . ?
C15 N9 C19 C20 -177.9(5) . . . . ?
C15 C16 C17 C18 -0.1(8) . . . . ?
C16 C17 C18 C19 -0.2(9) . . . . ?
C17 C18 C19 N9 -0.8(9) . . . . ?
C17 C18 C19 C20 179.1(6) . . . . ?
C18 C19 C20 N10 -174.5(6) . . . . ?
C18 C19 C20 N12 1.4(11) . . . . ?
C19 N9 C15 C16 -2.2(8) . . . . ?
C20 N10 N11 C21 -0.1(6) . . . . ?
C20 N12 C21 N11 0.1(6) . . . . ?
C20 N12 C21 C22 178.1(5) . . . . ?
C21 N12 C20 N10 -0.2(6) . . . . ?
C21 N12 C20 C19 -176.5(6) . . . . ?
C21 C22 C26 C25 176.7(5) . . . . ?
C22 N14 C23 C24 2.2(10) . . . . ?
C23 N14 C22 C21 -178.3(5) . . . . ?
C23 N14 C22 C26 1.5(8) . . . . ?
C23 C24 C25 C26 2.3(10) . . . . ?
C24 C25 C26 C22 1.0(9) . . . . ?
N7 C9 C13 C12 -2.7(10) . . . . ?
N7 C10 C11 C12 -0.8(11) . . . . ?
C9 N7 C10 C11 1.5(10) . . . . ?
C9 C13 C12 C11 3.2(11) . . . . ?
C13 C12 C11 C10 -1.6(11) . . . . ?
C10 N7 C9 C8 178.4(6) . . . . ?
C10 N7 C9 C13 0.4(9) . . . . ?

_olex2_exptl_crystal_mounting_method 
'Crystal was mounted with a small amount of vaccum grease alongside two small ruby chips inside a Diamond Anvil Cell. Paraffin oil used as a hydrostatic media with a hydrostatic limit of 30 kbar.'
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_D_225K
_database_code_depnum_ccdc_archive 'CCDC 2086331'
loop_
_audit_author_name
_audit_author_address
'Hazel Sparkes'
;University of Bristol
United Kingdom
;
_audit_update_record             
;
2021-05-27 deposited with the CCDC.	2021-07-12 downloaded from the CCDC.
;
_audit_creation_date             2020-01-21
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C13 H10 Fe0.5 N7 S)'
_chemical_formula_sum            'C26 H20 Fe N14 S2'
_chemical_formula_weight         648.53
_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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.7881(3)
_cell_length_b                   15.9005(5)
_cell_length_c                   17.3637(5)
_cell_angle_alpha                90
_cell_angle_beta                 106.8010(10)
_cell_angle_gamma                90
_cell_volume                     2851.36(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8448
_cell_measurement_temperature    225(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.35
_shelx_estimated_absorpt_T_max   0.893
_shelx_estimated_absorpt_T_min   0.761
_exptl_absorpt_coefficient_mu    0.721
_exptl_absorpt_correction_T_max  0.8934
_exptl_absorpt_correction_T_min  0.7613
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2008/1 (Bruker,2008) was used for absorption correction.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0291
_diffrn_reflns_av_unetI/netI     0.0311
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17075
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_min         1.772
_diffrn_ambient_temperature      225(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker SMART CCD 1K area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 1K area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           35.0
_diffrn_source_power             1.75
_diffrn_source_target            Mo
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4678
_reflns_number_total             5818
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.235
_refine_diff_density_min         -0.302
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         5818
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0328
_refine_ls_restrained_S_all      1.014
_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)+(0.0346P)²+0.9803P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0756
_refine_ls_wR_factor_ref         0.0812
_refine_special_details          
;
Occupancies of disordered atoms were refined with their sum set to equal 1.  
Restraints and constraints were applied to maintain sensible thermal and 
geometric parameters.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2. Restrained distances
 S2A-C14 \\sim S2-C14
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(S2) = Uanis(S2A)
4. Others
 Sof(S2A)=1-FVAR(1)
 Sof(S2)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C10(H10), C11(H11), C12(H12), C13(H13),
 C15(H15), C16(H16), C17(H17), C18(H18), C23(H23), C24(H24), C25(H25), C26(H26)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.000000 0.500000 0.000000 0.02732(10) Uani 1 2 d S . P . .
Fe2 Fe 0.000000 0.500000 0.500000 0.02779(10) Uani 1 2 d S . P . .
S1 S -0.16804(5) 0.43163(3) 0.22481(3) 0.03939(13) Uani 1 1 d . . . . .
S2 S 0.44133(16) 0.5558(3) 0.67136(12) 0.0543(6) Uani 0.772(10) 1 d D . P A 1
N1 N -0.05220(17) 0.46291(11) 0.10351(10) 0.0410(4) Uani 1 1 d . . . . .
N2 N 0.13064(14) 0.59820(9) 0.07071(9) 0.0291(3) Uani 1 1 d . . . . .
N3 N 0.18632(14) 0.44042(10) 0.04118(10) 0.0330(4) Uani 1 1 d . . . . .
N4 N 0.23677(15) 0.36574(10) 0.02423(10) 0.0361(4) Uani 1 1 d . . . . .
N5 N 0.39633(14) 0.45056(10) 0.08457(9) 0.0318(4) Uani 1 1 d . . . . .
N6 N 0.52093(17) 0.48492(12) 0.12095(13) 0.0444(5) Uani 1 1 d . . . . .
H6A H 0.538(2) 0.4720(15) 0.1734(15) 0.053 Uiso 1 1 d . U . . .
H6B H 0.574(2) 0.4511(15) 0.1007(14) 0.053 Uiso 1 1 d . U . . .
N7 N 0.57507(16) 0.33421(12) 0.04664(11) 0.0464(5) Uani 1 1 d . . . . .
N8 N 0.19030(17) 0.52684(11) 0.57364(10) 0.0416(4) Uani 1 1 d . . . . .
N9 N 0.01461(15) 0.60191(9) 0.41958(9) 0.0316(3) Uani 1 1 d . . . . .
N10 N 0.08501(15) 0.44205(9) 0.41602(9) 0.0312(3) Uani 1 1 d . . . . .
N11 N 0.12828(15) 0.36330(9) 0.40309(9) 0.0333(4) Uani 1 1 d . . . . .
N12 N 0.17196(14) 0.45268(9) 0.31790(9) 0.0289(3) Uani 1 1 d . . . . .
N13 N 0.2131(2) 0.48979(12) 0.25528(12) 0.0434(5) Uani 1 1 d . . . . .
H13A H 0.271(2) 0.4611(16) 0.2493(14) 0.052 Uiso 1 1 d . U . . .
H13B H 0.149(2) 0.4779(14) 0.2077(15) 0.052 Uiso 1 1 d . U . . .
N14 N 0.29404(16) 0.31826(11) 0.25346(10) 0.0400(4) Uani 1 1 d . . . . .
C1 C -0.10193(18) 0.44969(11) 0.15342(11) 0.0312(4) Uani 1 1 d . . . . .
C2 C 0.0946(2) 0.67505(12) 0.08678(12) 0.0357(4) Uani 1 1 d . . . . .
H2 H 0.006385 0.689301 0.068298 0.043 Uiso 1 1 calc R U . . .
C3 C 0.1808(2) 0.73452(13) 0.12925(13) 0.0438(5) Uani 1 1 d . . . . .
H3 H 0.152198 0.788277 0.138899 0.053 Uiso 1 1 calc R U . . .
C4 C 0.3093(2) 0.71307(14) 0.15701(15) 0.0518(6) Uani 1 1 d . . . . .
H4 H 0.370124 0.752239 0.186246 0.062 Uiso 1 1 calc R U . . .
C5 C 0.3490(2) 0.63368(13) 0.14183(13) 0.0450(5) Uani 1 1 d . . . . .
H5 H 0.436614 0.618049 0.160863 0.054 Uiso 1 1 calc R U . . .
C6 C 0.25740(17) 0.57778(12) 0.09815(11) 0.0305(4) Uani 1 1 d . . . . .
C7 C 0.28264(17) 0.49132(11) 0.07648(11) 0.0292(4) Uani 1 1 d . . . . .
C8 C 0.36367(18) 0.37308(12) 0.05092(11) 0.0326(4) Uani 1 1 d . . . . .
C9 C 0.45493(19) 0.30782(13) 0.04203(11) 0.0372(5) Uani 1 1 d . . . . .
C10 C 0.6589(2) 0.27620(18) 0.03715(14) 0.0572(7) Uani 1 1 d . . . . .
H10 H 0.743951 0.293186 0.041074 0.069 Uiso 1 1 calc R U . . .
C11 C 0.6273(3) 0.19333(19) 0.02202(14) 0.0640(8) Uani 1 1 d . . . . .
H11 H 0.689279 0.154914 0.014863 0.077 Uiso 1 1 calc R U . . .
C12 C 0.5038(3) 0.16664(17) 0.01734(15) 0.0644(7) Uani 1 1 d . . . . .
H12 H 0.480468 0.109848 0.007387 0.077 Uiso 1 1 calc R U . . .
C13 C 0.4147(2) 0.22530(15) 0.02763(14) 0.0505(6) Uani 1 1 d . . . . .
H13 H 0.329563 0.209404 0.024891 0.061 Uiso 1 1 calc R U . . .
C14 C 0.2956(2) 0.53509(13) 0.61354(12) 0.0368(4) Uani 1 1 d D . . . .
C15 C -0.02651(19) 0.68022(12) 0.42381(12) 0.0375(5) Uani 1 1 d . . . . .
H15 H -0.068269 0.692880 0.462991 0.045 Uiso 1 1 calc R U . . .
C16 C -0.0106(2) 0.74369(12) 0.37325(14) 0.0428(5) Uani 1 1 d . . . . .
H16 H -0.040173 0.798481 0.378114 0.051 Uiso 1 1 calc R U . . .
C17 C 0.0494(2) 0.72481(13) 0.31585(14) 0.0452(5) Uani 1 1 d . . . . .
H17 H 0.061596 0.766925 0.280742 0.054 Uiso 1 1 calc R U . . .
C18 C 0.0919(2) 0.64393(12) 0.30954(12) 0.0398(5) Uani 1 1 d . . . . .
H18 H 0.132906 0.630185 0.270224 0.048 Uiso 1 1 calc R U . . .
C19 C 0.07296(17) 0.58358(11) 0.36236(11) 0.0300(4) Uani 1 1 d . . . . .
C20 C 0.11166(17) 0.49509(11) 0.36453(11) 0.0290(4) Uani 1 1 d . . . . .
C21 C 0.18068(17) 0.37094(11) 0.34347(11) 0.0298(4) Uani 1 1 d . . . . .
C22 C 0.23592(17) 0.30056(12) 0.31009(11) 0.0310(4) Uani 1 1 d . . . . .
C23 C 0.3396(2) 0.25255(15) 0.22153(14) 0.0522(6) Uani 1 1 d . . . . .
H23 H 0.381445 0.263527 0.182042 0.063 Uiso 1 1 calc R U . . .
C24 C 0.3290(2) 0.17046(15) 0.24271(14) 0.0496(6) Uani 1 1 d . . . . .
H24 H 0.360494 0.126630 0.217217 0.060 Uiso 1 1 calc R U . . .
C25 C 0.2714(2) 0.15355(14) 0.30213(15) 0.0504(6) Uani 1 1 d . . . . .
H25 H 0.263875 0.097960 0.318628 0.061 Uiso 1 1 calc R U . . .
C26 C 0.2251(2) 0.21964(13) 0.33690(13) 0.0413(5) Uani 1 1 d . . . . .
H26 H 0.186625 0.209992 0.378255 0.050 Uiso 1 1 calc R U . . .
S2A S 0.4527(5) 0.5266(6) 0.6604(4) 0.0543(6) Uani 0.228(10) 1 d D . P A 2


_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 2.1166(17) 3_565 ?
Fe1 N1 2.1167(17) . ?
Fe1 N2 2.2207(15) 3_565 ?
Fe1 N2 2.2207(15) . ?
Fe1 N3 2.1490(15) 3_565 ?
Fe1 N3 2.1490(15) . ?
Fe2 N8 2.1247(18) 3_566 ?
Fe2 N8 2.1247(18) . ?
Fe2 N9 2.1744(15) 3_566 ?
Fe2 N9 2.1743(15) . ?
Fe2 N10 2.1424(15) . ?
Fe2 N10 2.1424(15) 3_566 ?
S1 C1 1.624(2) . ?
S2 C14 1.636(2) . ?
N1 C1 1.163(2) . ?
N2 C2 1.336(2) . ?
N2 C6 1.351(2) . ?
N3 N4 1.373(2) . ?
N3 C7 1.320(2) . ?
N4 C8 1.318(2) . ?
N5 N6 1.419(2) . ?
N5 C7 1.358(2) . ?
N5 C8 1.365(2) . ?
N6 H6A 0.90(2) . ?
N6 H6B 0.92(2) . ?
N7 C9 1.342(3) . ?
N7 C10 1.335(3) . ?
N8 C14 1.154(3) . ?
N9 C15 1.331(2) . ?
N9 C19 1.353(2) . ?
N10 N11 1.377(2) . ?
N10 C20 1.320(2) . ?
N11 C21 1.321(2) . ?
N12 N13 1.417(2) . ?
N12 C20 1.356(2) . ?
N12 C21 1.368(2) . ?
N13 H13A 0.80(2) . ?
N13 H13B 0.93(2) . ?
N14 C22 1.340(2) . ?
N14 C23 1.341(3) . ?
C2 H2 0.9400 . ?
C2 C3 1.380(3) . ?
C3 H3 0.9400 . ?
C3 C4 1.373(3) . ?
C4 H4 0.9400 . ?
C4 C5 1.383(3) . ?
C5 H5 0.9400 . ?
C5 C6 1.382(3) . ?
C6 C7 1.471(2) . ?
C8 C9 1.469(3) . ?
C9 C13 1.382(3) . ?
C10 H10 0.9400 . ?
C10 C11 1.367(4) . ?
C11 H11 0.9400 . ?
C11 C12 1.378(4) . ?
C12 H12 0.9400 . ?
C12 C13 1.388(3) . ?
C13 H13 0.9400 . ?
C14 S2A 1.661(5) . ?
C15 H15 0.9400 . ?
C15 C16 1.380(3) . ?
C16 H16 0.9400 . ?
C16 C17 1.369(3) . ?
C17 H17 0.9400 . ?
C17 C18 1.380(3) . ?
C18 H18 0.9400 . ?
C18 C19 1.383(3) . ?
C19 C20 1.465(2) . ?
C21 C22 1.464(3) . ?
C22 C26 1.385(3) . ?
C23 H23 0.9400 . ?
C23 C24 1.370(3) . ?
C24 H24 0.9400 . ?
C24 C25 1.376(3) . ?
C25 H25 0.9400 . ?
C25 C26 1.376(3) . ?
C26 H26 0.9400 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Fe1 N1 180.0 3_565 . ?
N1 Fe1 N2 89.51(6) . 3_565 ?
N1 Fe1 N2 89.51(6) 3_565 . ?
N1 Fe1 N2 90.49(6) 3_565 3_565 ?
N1 Fe1 N2 90.49(6) . . ?
N1 Fe1 N3 92.72(6) 3_565 3_565 ?
N1 Fe1 N3 92.72(6) . . ?
N1 Fe1 N3 87.28(6) 3_565 . ?
N1 Fe1 N3 87.28(6) . 3_565 ?
N2 Fe1 N2 180.00(5) 3_565 . ?
N3 Fe1 N2 104.90(5) 3_565 . ?
N3 Fe1 N2 75.10(5) 3_565 3_565 ?
N3 Fe1 N2 104.90(5) . 3_565 ?
N3 Fe1 N2 75.10(5) . . ?
N3 Fe1 N3 180.0 3_565 . ?
N8 Fe2 N8 180.00(9) 3_566 . ?
N8 Fe2 N9 90.00(6) . 3_566 ?
N8 Fe2 N9 90.00(6) 3_566 . ?
N8 Fe2 N9 90.00(6) 3_566 3_566 ?
N8 Fe2 N9 90.00(6) . . ?
N8 Fe2 N10 91.91(6) . 3_566 ?
N8 Fe2 N10 91.91(6) 3_566 . ?
N8 Fe2 N10 88.09(6) . . ?
N8 Fe2 N10 88.09(6) 3_566 3_566 ?
N9 Fe2 N9 180.0 . 3_566 ?
N10 Fe2 N9 103.97(6) 3_566 . ?
N10 Fe2 N9 76.03(6) . . ?
N10 Fe2 N9 76.03(6) 3_566 3_566 ?
N10 Fe2 N9 103.97(6) . 3_566 ?
N10 Fe2 N10 180.0 3_566 . ?
C1 N1 Fe1 167.59(17) . . ?
C2 N2 Fe1 125.60(13) . . ?
C2 N2 C6 118.17(16) . . ?
C6 N2 Fe1 116.23(12) . . ?
N4 N3 Fe1 134.47(12) . . ?
C7 N3 Fe1 114.79(12) . . ?
C7 N3 N4 108.79(15) . . ?
C8 N4 N3 106.50(15) . . ?
C7 N5 N6 124.98(16) . . ?
C7 N5 C8 105.82(15) . . ?
C8 N5 N6 129.19(16) . . ?
N5 N6 H6A 104.7(15) . . ?
N5 N6 H6B 102.4(14) . . ?
H6A N6 H6B 106(2) . . ?
C10 N7 C9 117.0(2) . . ?
C14 N8 Fe2 174.90(18) . . ?
C15 N9 Fe2 125.07(13) . . ?
C15 N9 C19 118.39(16) . . ?
C19 N9 Fe2 116.53(12) . . ?
N11 N10 Fe2 137.21(11) . . ?
C20 N10 Fe2 113.96(12) . . ?
C20 N10 N11 108.68(15) . . ?
C21 N11 N10 106.63(14) . . ?
C20 N12 N13 124.21(15) . . ?
C20 N12 C21 106.18(14) . . ?
C21 N12 N13 129.60(16) . . ?
N12 N13 H13A 106.9(17) . . ?
N12 N13 H13B 106.4(15) . . ?
H13A N13 H13B 100(2) . . ?
C22 N14 C23 116.41(19) . . ?
N1 C1 S1 178.60(18) . . ?
N2 C2 H2 118.4 . . ?
N2 C2 C3 123.12(19) . . ?
C3 C2 H2 118.4 . . ?
C2 C3 H3 120.9 . . ?
C4 C3 C2 118.24(19) . . ?
C4 C3 H3 120.9 . . ?
C3 C4 H4 120.1 . . ?
C3 C4 C5 119.8(2) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 120.7 . . ?
C6 C5 C4 118.7(2) . . ?
C6 C5 H5 120.7 . . ?
N2 C6 C5 121.97(18) . . ?
N2 C6 C7 112.18(15) . . ?
C5 C6 C7 125.85(17) . . ?
N3 C7 N5 108.76(16) . . ?
N3 C7 C6 120.84(16) . . ?
N5 C7 C6 130.37(16) . . ?
N4 C8 N5 110.11(16) . . ?
N4 C8 C9 124.08(18) . . ?
N5 C8 C9 125.77(17) . . ?
N7 C9 C8 115.96(19) . . ?
N7 C9 C13 123.72(19) . . ?
C13 C9 C8 120.29(19) . . ?
N7 C10 H10 118.3 . . ?
N7 C10 C11 123.3(2) . . ?
C11 C10 H10 118.3 . . ?
C10 C11 H11 120.3 . . ?
C10 C11 C12 119.4(2) . . ?
C12 C11 H11 120.3 . . ?
C11 C12 H12 120.7 . . ?
C11 C12 C13 118.7(3) . . ?
C13 C12 H12 120.7 . . ?
C9 C13 C12 117.9(2) . . ?
C9 C13 H13 121.1 . . ?
C12 C13 H13 121.1 . . ?
N8 C14 S2 174.7(3) . . ?
N8 C14 S2A 166.6(4) . . ?
N9 C15 H15 118.5 . . ?
N9 C15 C16 123.0(2) . . ?
C16 C15 H15 118.5 . . ?
C15 C16 H16 120.8 . . ?
C17 C16 C15 118.32(19) . . ?
C17 C16 H16 120.8 . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 120.0(2) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 120.7 . . ?
C17 C18 C19 118.5(2) . . ?
C19 C18 H18 120.7 . . ?
N9 C19 C18 121.81(17) . . ?
N9 C19 C20 112.19(15) . . ?
C18 C19 C20 126.00(18) . . ?
N10 C20 N12 108.83(15) . . ?
N10 C20 C19 120.99(16) . . ?
N12 C20 C19 130.14(16) . . ?
N11 C21 N12 109.69(16) . . ?
N11 C21 C22 123.75(16) . . ?
N12 C21 C22 126.54(16) . . ?
N14 C22 C21 117.42(17) . . ?
N14 C22 C26 123.00(18) . . ?
C26 C22 C21 119.58(17) . . ?
N14 C23 H23 117.9 . . ?
N14 C23 C24 124.3(2) . . ?
C24 C23 H23 117.9 . . ?
C23 C24 H24 120.7 . . ?
C23 C24 C25 118.6(2) . . ?
C25 C24 H24 120.7 . . ?
C24 C25 H25 120.7 . . ?
C26 C25 C24 118.7(2) . . ?
C26 C25 H25 120.7 . . ?
C22 C26 H26 120.5 . . ?
C25 C26 C22 119.0(2) . . ?
C25 C26 H26 120.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N6 H6A S2 0.90(2) 2.68(2) 3.569(3) 172(2) 3_666 yes
N6 H6B S1 0.92(2) 3.01(2) 3.4250(18) 109.4(16) 1_655 yes
N6 H6B N7 0.92(2) 2.08(2) 2.861(3) 141(2) . yes
N13 H13A N14 0.80(2) 2.28(2) 2.867(3) 130(2) . yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N2 C2 C3 -178.12(15) . . . . ?
Fe1 N2 C6 C5 178.99(15) . . . . ?
Fe1 N2 C6 C7 -1.48(19) . . . . ?
Fe1 N3 N4 C8 163.45(14) . . . . ?
Fe1 N3 C7 N5 -167.68(11) . . . . ?
Fe1 N3 C7 C6 10.6(2) . . . . ?
Fe2 N9 C15 C16 177.41(15) . . . . ?
Fe2 N9 C19 C18 -177.72(14) . . . . ?
Fe2 N9 C19 C20 2.07(19) . . . . ?
Fe2 N10 N11 C21 -175.03(14) . . . . ?
Fe2 N10 C20 N12 176.27(11) . . . . ?
Fe2 N10 C20 C19 -5.6(2) . . . . ?
N2 C2 C3 C4 -0.8(3) . . . . ?
N2 C6 C7 N3 -6.1(2) . . . . ?
N2 C6 C7 N5 171.79(18) . . . . ?
N3 N4 C8 N5 0.0(2) . . . . ?
N3 N4 C8 C9 -177.69(17) . . . . ?
N4 N3 C7 N5 -1.2(2) . . . . ?
N4 N3 C7 C6 177.06(16) . . . . ?
N4 C8 C9 N7 158.00(19) . . . . ?
N4 C8 C9 C13 -20.3(3) . . . . ?
N5 C8 C9 N7 -19.3(3) . . . . ?
N5 C8 C9 C13 162.4(2) . . . . ?
N6 N5 C7 N3 -179.04(17) . . . . ?
N6 N5 C7 C6 2.9(3) . . . . ?
N6 N5 C8 N4 179.53(18) . . . . ?
N6 N5 C8 C9 -2.9(3) . . . . ?
N7 C9 C13 C12 0.0(3) . . . . ?
N7 C10 C11 C12 -1.1(4) . . . . ?
N9 C15 C16 C17 0.5(3) . . . . ?
N9 C19 C20 N10 2.4(2) . . . . ?
N9 C19 C20 N12 -179.93(17) . . . . ?
N10 N11 C21 N12 0.0(2) . . . . ?
N10 N11 C21 C22 -178.62(16) . . . . ?
N11 N10 C20 N12 -0.1(2) . . . . ?
N11 N10 C20 C19 178.01(16) . . . . ?
N11 C21 C22 N14 -175.44(17) . . . . ?
N11 C21 C22 C26 5.3(3) . . . . ?
N12 C21 C22 N14 6.2(3) . . . . ?
N12 C21 C22 C26 -173.04(18) . . . . ?
N13 N12 C20 N10 179.15(17) . . . . ?
N13 N12 C20 C19 1.3(3) . . . . ?
N13 N12 C21 N11 -179.05(18) . . . . ?
N13 N12 C21 C22 -0.5(3) . . . . ?
N14 C22 C26 C25 -2.5(3) . . . . ?
N14 C23 C24 C25 -1.9(4) . . . . ?
C2 N2 C6 C5 0.1(3) . . . . ?
C2 N2 C6 C7 179.62(16) . . . . ?
C2 C3 C4 C5 0.2(3) . . . . ?
C3 C4 C5 C6 0.5(3) . . . . ?
C4 C5 C6 N2 -0.7(3) . . . . ?
C4 C5 C6 C7 179.9(2) . . . . ?
C5 C6 C7 N3 173.44(19) . . . . ?
C5 C6 C7 N5 -8.7(3) . . . . ?
C6 N2 C2 C3 0.7(3) . . . . ?
C7 N3 N4 C8 0.8(2) . . . . ?
C7 N5 C8 N4 -0.7(2) . . . . ?
C7 N5 C8 C9 176.93(18) . . . . ?
C8 N5 C7 N3 1.2(2) . . . . ?
C8 N5 C7 C6 -176.90(19) . . . . ?
C8 C9 C13 C12 178.1(2) . . . . ?
C9 N7 C10 C11 1.1(3) . . . . ?
C10 N7 C9 C8 -178.72(19) . . . . ?
C10 N7 C9 C13 -0.5(3) . . . . ?
C10 C11 C12 C13 0.5(4) . . . . ?
C11 C12 C13 C9 0.0(4) . . . . ?
C15 N9 C19 C18 0.8(3) . . . . ?
C15 N9 C19 C20 -179.42(16) . . . . ?
C15 C16 C17 C18 0.1(3) . . . . ?
C16 C17 C18 C19 -0.3(3) . . . . ?
C17 C18 C19 N9 -0.2(3) . . . . ?
C17 C18 C19 C20 -179.94(19) . . . . ?
C18 C19 C20 N10 -177.80(18) . . . . ?
C18 C19 C20 N12 -0.2(3) . . . . ?
C19 N9 C15 C16 -1.0(3) . . . . ?
C20 N10 N11 C21 0.1(2) . . . . ?
C20 N12 C21 N11 0.0(2) . . . . ?
C20 N12 C21 C22 178.53(17) . . . . ?
C21 N12 C20 N10 0.1(2) . . . . ?
C21 N12 C20 C19 -177.79(18) . . . . ?
C21 C22 C26 C25 176.66(19) . . . . ?
C22 N14 C23 C24 0.6(3) . . . . ?
C23 N14 C22 C21 -177.54(18) . . . . ?
C23 N14 C22 C26 1.7(3) . . . . ?
C23 C24 C25 C26 1.0(3) . . . . ?
C24 C25 C26 C22 1.1(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_B_9kbar
_database_code_depnum_ccdc_archive 'CCDC 2086315'
loop_
_audit_author_name
_audit_author_address
'Hazel Sparkes'
;University of Bristol
United Kingdom
;
_audit_update_record             
;
2021-05-27 deposited with the CCDC.	2021-07-12 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT029_B_9kbar             
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.568 Why?
RESPONSE: Data were measured inside a diamond anvil cell limiting access to diffraction geometries.
;
_vrf_PLAT911_B_9kbar             
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600       1008 Report
RESPONSE: Relflections are compromised by not only the accessible geometries but also coincidence with reflections from the diamond crystals. These  pathological cases have been removed from the data.
;
# Added during the CSD deposition process: Thursday 27 May 2021 03:26 PM
# end Validation Reply Form

_audit_creation_date             2020-07-12
_audit_creation_method           
;
Olex2 1.2
(compiled May 29 2018 13:30:08 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H20 Fe N14 S2'
_chemical_formula_sum            'C26 H20 Fe N14 S2'
_chemical_formula_weight         648.53
_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 0.0015 0.0009 '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 0.2886 0.5448 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0030 0.0019 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.0826 0.0763 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.3795(5)
_cell_length_b                   9.4118(7)
_cell_length_c                   12.4288(7)
_cell_angle_alpha                90
_cell_angle_beta                 100.972(3)
_cell_angle_gamma                90
_cell_volume                     1306.81(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6033
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      41.602
_cell_measurement_theta_min      4.466
_shelx_estimated_absorpt_T_max   0.960
_shelx_estimated_absorpt_T_min   0.908
_exptl_absorpt_coefficient_mu    0.414
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.6446
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.0839 before and 0.0581 after correction.
The Ratio of minimum to maximum transmission is 0.8651.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orangish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.648
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.239
_exptl_crystal_size_mid          0.195
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0540
_diffrn_reflns_av_unetI/netI     0.0423
_diffrn_reflns_Laue_measured_fraction_full 0.568
_diffrn_reflns_Laue_measured_fraction_max 0.483
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            19633
_diffrn_reflns_point_group_measured_fraction_full 0.568
_diffrn_reflns_point_group_measured_fraction_max 0.483
_diffrn_reflns_theta_full        19.665
_diffrn_reflns_theta_max         23.605
_diffrn_reflns_theta_min         1.756
_diffrn_ambient_temperature      296.15
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.568
_diffrn_measured_fraction_theta_max 0.483
_diffrn_measurement_device       'Xiphos II 4-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX2 area detector'
_diffrn_measurement_method       'φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56086
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec Ag I\ms'
_diffrn_special_details          
;
Reflections giving considerably higher
 diffraction intensity in comparison to
 equivalents were inspected for coincidence
 with diamond reflections. In cases where
 this was identified these reflections were
 removed from the merged raw reflection
 intensity file before absorption correction to
 minimise the impact of diamond
 contamination and allow interframe scaling
 to somewhat account for diamond dips in
 intensity of the primary beam. Data were
 collected at 9.0 kbar as determined by ruby
 fluorescence.
;
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1429
_reflns_number_total             1928
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.297
_refine_diff_density_min         -0.282
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         1928
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0632
_refine_ls_R_factor_gt           0.0369
_refine_ls_restrained_S_all      1.054
_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)+(0.0600P)²+0.5084P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0946
_refine_ls_wR_factor_ref         0.1107
_refine_special_details          
;
Remaining pathological cases of poorly fitting
 reflections to the final model were removed
 from the least squares minimisation due to
 contamination of the diffraction pattern by
 not only diamond reflections, but also those
 from the pressure callibrant and diffration
 effects from the cell body.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C10(H10), C11(H11), C12(H12), C13(H13)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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 0.500000 0.500000 0.0236(2) Uani 1 2 d S T P . .
S1 S 0.47454(6) 0.71629(11) 0.13795(7) 0.0318(3) Uani 1 1 d . . . . .
N1 N 0.5056(2) 0.5967(4) 0.3468(2) 0.0349(9) Uani 1 1 d . . . . .
N2 N 0.54196(18) 0.7097(3) 0.5763(2) 0.0272(7) Uani 1 1 d . . . . .
N3 N 0.32954(17) 0.6023(3) 0.4883(2) 0.0261(7) Uani 1 1 d . . . . .
N4 N 0.21435(18) 0.5706(3) 0.4355(2) 0.0288(7) Uani 1 1 d . . . . .
N5 N 0.22511(17) 0.7963(3) 0.4860(2) 0.0228(7) Uani 1 1 d . . . . .
N6 N 0.1943(2) 0.9342(4) 0.5133(3) 0.0351(8) Uani 1 1 d . . . . .
H6A H 0.149(3) 0.924(5) 0.560(3) 0.042 Uiso 1 1 d R . . . .
H6B H 0.157(3) 0.987(5) 0.452(3) 0.042 Uiso 1 1 d R . . . .
N7 N -0.00573(19) 0.8352(3) 0.3476(2) 0.0308(8) Uani 1 1 d . . . . .
C1 C 0.4923(2) 0.6462(4) 0.2605(3) 0.0259(8) Uani 1 1 d . . . . .
C2 C 0.6509(2) 0.7560(4) 0.6235(3) 0.0335(10) Uani 1 1 d . . . . .
H2 H 0.715907 0.695456 0.625461 0.040 Uiso 1 1 calc R . . . .
C3 C 0.6710(2) 0.8896(5) 0.6693(3) 0.0363(11) Uani 1 1 d . . . . .
H3 H 0.747878 0.917497 0.702113 0.044 Uiso 1 1 calc R . . . .
C4 C 0.5762(2) 0.9806(4) 0.6658(3) 0.0361(10) Uani 1 1 d . . . . .
H4 H 0.587721 1.071239 0.695692 0.043 Uiso 1 1 calc R . . . .
C5 C 0.4621(2) 0.9345(4) 0.6165(3) 0.0297(9) Uani 1 1 d . . . . .
H5 H 0.396197 0.993781 0.613490 0.036 Uiso 1 1 calc R . . . .
C6 C 0.4486(2) 0.8009(4) 0.5728(2) 0.0236(8) Uani 1 1 d . . . . .
C7 C 0.3352(2) 0.7345(4) 0.5183(2) 0.0226(8) Uani 1 1 d . . . . .
C8 C 0.1536(2) 0.6878(4) 0.4354(2) 0.0244(8) Uani 1 1 d . . . . .
C9 C 0.0255(2) 0.7076(4) 0.3873(2) 0.0229(8) Uani 1 1 d . . . . .
C10 C -0.1218(2) 0.8563(4) 0.3063(3) 0.0368(9) Uani 1 1 d . . . . .
H10 H -0.145261 0.944275 0.275485 0.044 Uiso 1 1 calc R . . . .
C11 C -0.2082(2) 0.7542(5) 0.3070(3) 0.0369(11) Uani 1 1 d . . . . .
H11 H -0.288412 0.774585 0.280335 0.044 Uiso 1 1 calc R . . . .
C12 C -0.1744(3) 0.6224(5) 0.3475(3) 0.0397(11) Uani 1 1 d . . . . .
H12 H -0.231218 0.551786 0.349306 0.048 Uiso 1 1 calc R . . . .
C13 C -0.0538(2) 0.5957(4) 0.3858(3) 0.0322(9) Uani 1 1 d . . . . .
H13 H -0.027035 0.505662 0.409761 0.039 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 2.123(3) 3_666 ?
Fe1 N1 2.123(3) . ?
Fe1 N2 2.203(3) . ?
Fe1 N2 2.203(3) 3_666 ?
Fe1 N3 2.146(2) . ?
Fe1 N3 2.146(2) 3_666 ?
S1 C1 1.637(3) . ?
N1 C1 1.152(4) . ?
N2 C2 1.339(3) . ?
N2 C6 1.359(4) . ?
N3 N4 1.382(3) . ?
N3 C7 1.297(4) . ?
N4 C8 1.301(4) . ?
N5 N6 1.402(4) . ?
N5 C7 1.370(3) . ?
N5 C8 1.381(4) . ?
N6 H6A 0.85(3) . ?
N6 H6B 0.94(4) . ?
N7 C9 1.321(5) . ?
N7 C10 1.338(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.381(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.372(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.395(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.367(5) . ?
C6 C7 1.478(4) . ?
C8 C9 1.479(3) . ?
C9 C13 1.384(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.376(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.366(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.388(4) . ?
C13 H13 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Fe1 N1 180.0 3_666 . ?
N1 Fe1 N2 87.76(11) 3_666 3_666 ?
N1 Fe1 N2 92.24(11) 3_666 . ?
N1 Fe1 N2 92.24(11) . 3_666 ?
N1 Fe1 N2 87.76(11) . . ?
N1 Fe1 N3 94.15(10) 3_666 . ?
N1 Fe1 N3 85.85(10) 3_666 3_666 ?
N1 Fe1 N3 94.15(10) . 3_666 ?
N1 Fe1 N3 85.85(10) . . ?
N2 Fe1 N2 180.00(7) 3_666 . ?
N3 Fe1 N2 75.29(9) . . ?
N3 Fe1 N2 104.71(9) 3_666 . ?
N3 Fe1 N2 104.71(9) . 3_666 ?
N3 Fe1 N2 75.29(9) 3_666 3_666 ?
N3 Fe1 N3 180.00(14) . 3_666 ?
C1 N1 Fe1 170.9(2) . . ?
C2 N2 Fe1 125.9(2) . . ?
C2 N2 C6 117.5(3) . . ?
C6 N2 Fe1 116.61(18) . . ?
N4 N3 Fe1 134.3(2) . . ?
C7 N3 Fe1 114.62(17) . . ?
C7 N3 N4 109.5(2) . . ?
C8 N4 N3 105.8(3) . . ?
C7 N5 N6 125.4(3) . . ?
C7 N5 C8 104.2(3) . . ?
C8 N5 N6 130.0(2) . . ?
N5 N6 H6A 106(3) . . ?
N5 N6 H6B 113(3) . . ?
H6A N6 H6B 112(3) . . ?
C9 N7 C10 117.0(3) . . ?
N1 C1 S1 179.6(3) . . ?
N2 C2 H2 118.6 . . ?
N2 C2 C3 122.9(3) . . ?
C3 C2 H2 118.6 . . ?
C2 C3 H3 120.4 . . ?
C4 C3 C2 119.2(3) . . ?
C4 C3 H3 120.4 . . ?
C3 C4 H4 120.6 . . ?
C3 C4 C5 118.7(3) . . ?
C5 C4 H4 120.6 . . ?
C4 C5 H5 120.5 . . ?
C6 C5 C4 119.0(3) . . ?
C6 C5 H5 120.5 . . ?
N2 C6 C5 122.7(2) . . ?
N2 C6 C7 110.9(3) . . ?
C5 C6 C7 126.4(3) . . ?
N3 C7 N5 109.3(2) . . ?
N3 C7 C6 121.9(2) . . ?
N5 C7 C6 128.7(3) . . ?
N4 C8 N5 111.1(2) . . ?
N4 C8 C9 126.2(3) . . ?
N5 C8 C9 122.7(3) . . ?
N7 C9 C8 116.1(3) . . ?
N7 C9 C13 124.0(3) . . ?
C13 C9 C8 120.0(3) . . ?
N7 C10 H10 118.4 . . ?
N7 C10 C11 123.3(3) . . ?
C11 C10 H10 118.4 . . ?
C10 C11 H11 120.5 . . ?
C12 C11 C10 119.0(3) . . ?
C12 C11 H11 120.5 . . ?
C11 C12 H12 120.6 . . ?
C11 C12 C13 118.8(3) . . ?
C13 C12 H12 120.6 . . ?
C9 C13 C12 117.8(3) . . ?
C9 C13 H13 121.1 . . ?
C12 C13 H13 121.1 . . ?

_olex2_exptl_crystal_mounting_method 
'Crystal was mounted inside a Diamond Anvil Cell'
_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT029_polymorph_b_9kbar_mp 
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.568 Why?  
RESPONSE: Data were measured inside a diamond anvil cell limiting access
to diffraction geometries
;
_vrf_PLAT911_polymorph_b_9kbar_mp 
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600       1008 Report
RESPONSE: Relflections are compromised by not only the accessible geometries
but also coincidence with reflections from the diamond crystals. These 
pathological cases have been removed from the data
;
####################################################################### 
# 
# 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_poly_amb_presurereleased
_database_code_depnum_ccdc_archive 'CCDC 2086326'
loop_
_audit_author_name
_audit_author_address
'Hazel Sparkes'
;University of Bristol
United Kingdom
;
_audit_update_record             
;
2021-05-27 deposited with the CCDC.	2021-07-12 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT029_poly_amb_presurereleased 
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.495 Why?
RESPONSE: The data, although at ambient pressure after the application of pressure, were collected with the sample contained in a diamond anvil  cell, limiting the accessible reflections.
;
_vrf_PLAT088_poly_amb_presurereleased 
;
PROBLEM: Poor Data / Parameter Ratio ....................       6.26 Note
RESPONSE: Data were collected within a diamond anvil cell.
;
_vrf_PLAT341_poly_amb_presurereleased 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............     0.0225 Ang.
RESPONSE: The crystal was starting to suffer from the application of pressure.
;
_vrf_PLAT911_poly_amb_presurereleased 
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.598       2305 Report
RESPONSE: Relflections are compromised by not only the accessible geometries but also coincidence with reflections from the diamond crystals. These  pathological cases have been removed from the data.
;
# Added during the CSD deposition process: Thursday 27 May 2021 03:26 PM
# end Validation Reply Form

_audit_creation_date             2021-03-18
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C13 H10 Fe0.5 N7 S)'
_chemical_formula_sum            'C26 H20 Fe N14 S2'
_chemical_formula_weight         648.53
_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 0.0013 0.0009 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0030 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.0831 0.0770 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.2928 0.5488 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.7819(15)
_cell_length_b                   15.870(4)
_cell_length_c                   17.415(3)
_cell_angle_alpha                90
_cell_angle_beta                 106.875(10)
_cell_angle_gamma                90
_cell_volume                     2851.7(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4858
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      17.528
_cell_measurement_theta_min      2.555
_shelx_estimated_absorpt_T_max   0.956
_shelx_estimated_absorpt_T_min   0.935
_exptl_absorpt_coefficient_mu    0.377
_exptl_absorpt_correction_T_max  0.7444
_exptl_absorpt_correction_T_min  0.5723
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1199 before and 0.0783 after correction.
The Ratio of minimum to maximum transmission is 0.7688.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0858
_diffrn_reflns_av_unetI/netI     0.0948
_diffrn_reflns_Laue_measured_fraction_full 0.495
_diffrn_reflns_Laue_measured_fraction_max 0.495
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15847
_diffrn_reflns_point_group_measured_fraction_full 0.495
_diffrn_reflns_point_group_measured_fraction_max 0.495
_diffrn_reflns_theta_full        19.603
_diffrn_reflns_theta_max         19.603
_diffrn_reflns_theta_min         1.398
_diffrn_ambient_temperature      296.15
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.495
_diffrn_measured_fraction_theta_max 0.495
_diffrn_measurement_device       'four-circle Huber diffractometer'
_diffrn_measurement_device_type  'Bruker APEX2 area detector'
_diffrn_measurement_method       'φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56086
_diffrn_source                   'microfocus sealed X-ray tube Ag'
_diffrn_source_current           0.6
_diffrn_source_power             0.03
_diffrn_source_type              'Incoatec I\ms Ag'
_diffrn_source_voltage           50.0
_diffrn_special_details          
'Collection in a diamond anvil cell after pressure release,'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1647
_reflns_number_total             2524
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.479
_refine_diff_density_min         -0.417
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         2524
_refine_ls_number_restraints     346
_refine_ls_R_factor_all          0.1318
_refine_ls_R_factor_gt           0.0821
_refine_ls_restrained_S_all      0.981
_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)+(0.0555P)²+28.9857P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1916
_refine_ls_wR_factor_ref         0.2231
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C15(H15), C16(H16), C17(H17), C18(H18),
 C23(H23), C24(H24), C25(H25), C26(H26), C13(H13), C12(H12), C10(H10), C11(H11)
;
_atom_sites_solution_hydrogens   mixed
_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 0.000000 0.500000 0.000000 0.0320(8) Uani 1 2 d S . P . .
Fe2 Fe 0.000000 0.500000 0.500000 0.0314(8) Uani 1 2 d S . P . .
S1 S -0.1671(3) 0.4324(3) 0.2235(2) 0.0465(11) Uani 1 1 d . . . . .
S2 S 0.4424(3) 0.5504(4) 0.6690(3) 0.0808(19) Uani 1 1 d . . . A 1
N1 N -0.0535(9) 0.4628(8) 0.1020(7) 0.045(4) Uani 1 1 d . . . . .
N2 N 0.1303(8) 0.5974(7) 0.0700(6) 0.033(3) Uani 1 1 d . . . . .
N3 N 0.1856(7) 0.4396(8) 0.0424(7) 0.040(3) Uani 1 1 d . . . . .
N4 N 0.2343(7) 0.3648(8) 0.0238(7) 0.037(3) Uani 1 1 d . . . . .
N5 N 0.3945(7) 0.4492(8) 0.0847(7) 0.038(3) Uani 1 1 d . . . . .
N6 N 0.5205(8) 0.4837(9) 0.1215(8) 0.052(4) Uani 1 1 d . . . . .
H6A H 0.543(12) 0.468(10) 0.175(10) 0.063 Uiso 1 1 d . U . . .
H6B H 0.588(12) 0.447(10) 0.106(9) 0.063 Uiso 1 1 d . U . . .
N8 N 0.1920(9) 0.5274(8) 0.5746(8) 0.048(3) Uani 1 1 d . . . . .
N9 N 0.0161(9) 0.6026(8) 0.4195(7) 0.042(3) Uani 1 1 d . . . . .
N10 N 0.0846(8) 0.4401(8) 0.4154(6) 0.032(3) Uani 1 1 d . . . . .
N11 N 0.1285(9) 0.3632(8) 0.4028(7) 0.038(3) Uani 1 1 d . . . . .
N12 N 0.1722(8) 0.4512(8) 0.3182(7) 0.032(3) Uani 1 1 d . . . . .
N13 N 0.2145(11) 0.4897(9) 0.2569(9) 0.049(4) Uani 1 1 d . . . . .
H13A H 0.164(12) 0.496(11) 0.211(9) 0.059 Uiso 1 1 d . U . . .
H13B H 0.294(12) 0.474(10) 0.282(9) 0.059 Uiso 1 1 d . U . . .
N14 N 0.2911(9) 0.3194(8) 0.2530(7) 0.043(3) Uani 1 1 d . . . . .
C1 C -0.1026(10) 0.4492(9) 0.1518(8) 0.033(4) Uani 1 1 d . . . . .
C2 C 0.0966(11) 0.6745(10) 0.0889(9) 0.043(4) Uani 1 1 d . . . . .
H2 H 0.009084 0.688456 0.072966 0.051 Uiso 1 1 calc R U . . .
C3 C 0.1812(12) 0.7329(10) 0.1294(10) 0.055(4) Uani 1 1 d . . . . .
H3 H 0.153346 0.786457 0.138304 0.066 Uiso 1 1 calc R U . . .
C4 C 0.3112(13) 0.7108(12) 0.1574(11) 0.064(5) Uani 1 1 d . . . . .
H4 H 0.371801 0.748695 0.187501 0.077 Uiso 1 1 calc R U . . .
C5 C 0.3481(11) 0.6336(11) 0.1403(10) 0.055(5) Uani 1 1 d . . . . .
H5 H 0.435348 0.618791 0.157110 0.066 Uiso 1 1 calc R U . . .
C6 C 0.2571(9) 0.5761(9) 0.0980(8) 0.034(3) Uani 1 1 d . . . . .
C7 C 0.2828(9) 0.4908(9) 0.0761(8) 0.032(3) Uani 1 1 d . . . . .
C8 C 0.3648(9) 0.3727(10) 0.0522(9) 0.041(4) Uani 1 1 d . . . . .
C14 C 0.2956(11) 0.5358(9) 0.6127(10) 0.048(4) Uani 1 1 d . . . . .
C15 C -0.0254(11) 0.6795(11) 0.4241(9) 0.040(4) Uani 1 1 d . . . . .
H15 H -0.067378 0.692341 0.462361 0.048 Uiso 1 1 calc R U . . .
C16 C -0.0077(11) 0.7418(12) 0.3730(11) 0.052(4) Uani 1 1 d . . . . .
H16 H -0.036446 0.796368 0.377326 0.063 Uiso 1 1 calc R U . . .
C17 C 0.0514(12) 0.7230(11) 0.3168(11) 0.057(5) Uani 1 1 d . . . . .
H17 H 0.064474 0.765460 0.283145 0.069 Uiso 1 1 calc R U . . .
C18 C 0.0917(11) 0.6450(11) 0.3082(9) 0.043(4) Uani 1 1 d . . . . .
H18 H 0.130815 0.632948 0.268397 0.052 Uiso 1 1 calc R U . . .
C19 C 0.0736(10) 0.5803(10) 0.3612(8) 0.031(3) Uani 1 1 d . . . . .
C20 C 0.1106(10) 0.4983(10) 0.3650(8) 0.028(3) Uani 1 1 d . . . . .
C21 C 0.1823(11) 0.3715(10) 0.3449(9) 0.035(3) Uani 1 1 d . . . . .
C22 C 0.2347(10) 0.2984(10) 0.3114(9) 0.036(3) Uani 1 1 d . . . . .
C23 C 0.3364(15) 0.2485(13) 0.2229(10) 0.062(5) Uani 1 1 d . . . . .
H23 H 0.377322 0.258226 0.183451 0.074 Uiso 1 1 calc R U . . .
C24 C 0.3287(13) 0.1698(12) 0.2430(10) 0.062(5) Uani 1 1 d . . . . .
H24 H 0.361940 0.126869 0.218507 0.074 Uiso 1 1 calc R U . . .
C25 C 0.2694(13) 0.1522(12) 0.3024(10) 0.058(4) Uani 1 1 d . . . . .
H25 H 0.260351 0.097076 0.318199 0.069 Uiso 1 1 calc R U . . .
C26 C 0.2239(12) 0.2204(11) 0.3372(10) 0.044(4) Uani 1 1 d . . . . .
H26 H 0.186256 0.211394 0.378310 0.053 Uiso 1 1 calc R U . . .
N7 N 0.5723(8) 0.3326(9) 0.0471(8) 0.058(4) Uani 1 1 d . . . . .
C9 C 0.4533(10) 0.3062(11) 0.0401(8) 0.041(4) Uani 1 1 d . . . . .
C13 C 0.4130(13) 0.2247(13) 0.0274(10) 0.059(5) Uani 1 1 d . . . . .
H13 H 0.328226 0.210243 0.024576 0.070 Uiso 1 1 calc R U . . .
C12 C 0.4989(14) 0.1638(15) 0.0186(11) 0.075(6) Uani 1 1 d . . . . .
H12 H 0.474477 0.107536 0.010687 0.090 Uiso 1 1 calc R U . . .
C10 C 0.6552(13) 0.2722(14) 0.0362(11) 0.072(6) Uani 1 1 d . . . . .
H10 H 0.739168 0.288381 0.038563 0.087 Uiso 1 1 calc R U . . .
C11 C 0.6228(14) 0.1896(14) 0.0219(12) 0.080(6) Uani 1 1 d . . . . .
H11 H 0.683266 0.150982 0.014600 0.095 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 2.106(11) 3_565 ?
Fe1 N1 2.106(10) . ?
Fe1 N2 2.203(11) 3_565 ?
Fe1 N2 2.203(11) . ?
Fe1 N3 2.147(8) . ?
Fe1 N3 2.147(8) 3_565 ?
Fe2 N8 2.144(11) 3_566 ?
Fe2 N8 2.144(11) . ?
Fe2 N9 2.188(13) 3_566 ?
Fe2 N9 2.188(13) . ?
Fe2 N10 2.165(10) . ?
Fe2 N10 2.165(10) 3_566 ?
S1 C1 1.618(12) . ?
S2 C14 1.619(14) . ?
N1 C1 1.160(14) . ?
N2 C2 1.344(18) . ?
N2 C6 1.355(13) . ?
N3 N4 1.374(15) . ?
N3 C7 1.322(16) . ?
N4 C8 1.356(13) . ?
N5 N6 1.432(14) . ?
N5 C7 1.344(13) . ?
N5 C8 1.338(16) . ?
N6 H6A 0.92(15) . ?
N6 H6B 1.03(13) . ?
N8 C14 1.130(17) . ?
N9 C15 1.310(19) . ?
N9 C19 1.382(15) . ?
N10 N11 1.349(16) . ?
N10 C20 1.359(18) . ?
N11 C21 1.308(14) . ?
N12 N13 1.415(16) . ?
N12 C20 1.407(16) . ?
N12 C21 1.341(18) . ?
N13 H13A 0.83(15) . ?
N13 H13B 0.88(13) . ?
N14 C22 1.368(17) . ?
N14 C23 1.39(2) . ?
C2 H2 0.9300 . ?
C2 C3 1.347(19) . ?
C3 H3 0.9300 . ?
C3 C4 1.388(19) . ?
C4 H4 0.9300 . ?
C4 C5 1.35(2) . ?
C5 H5 0.9300 . ?
C5 C6 1.385(19) . ?
C6 C7 1.454(18) . ?
C8 C9 1.478(17) . ?
C15 H15 0.9300 . ?
C15 C16 1.38(2) . ?
C16 H16 0.9300 . ?
C16 C17 1.35(2) . ?
C17 H17 0.9300 . ?
C17 C18 1.33(2) . ?
C18 H18 0.9300 . ?
C18 C19 1.43(2) . ?
C19 C20 1.356(19) . ?
C21 C22 1.482(19) . ?
C22 C26 1.34(2) . ?
C23 H23 0.9300 . ?
C23 C24 1.31(2) . ?
C24 H24 0.9300 . ?
C24 C25 1.39(2) . ?
C25 H25 0.9300 . ?
C25 C26 1.40(2) . ?
C26 H26 0.9300 . ?
N7 C9 1.321(14) . ?
N7 C10 1.361(18) . ?
C9 C13 1.36(2) . ?
C13 H13 0.9300 . ?
C13 C12 1.38(2) . ?
C12 H12 0.9300 . ?
C12 C11 1.38(2) . ?
C10 H10 0.9300 . ?
C10 C11 1.36(3) . ?
C11 H11 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Fe1 N1 180.0(6) 3_565 . ?
N1 Fe1 N2 91.0(4) . . ?
N1 Fe1 N2 91.0(4) 3_565 3_565 ?
N1 Fe1 N2 89.0(4) 3_565 . ?
N1 Fe1 N2 89.0(4) . 3_565 ?
N1 Fe1 N3 87.7(4) 3_565 . ?
N1 Fe1 N3 87.7(4) . 3_565 ?
N1 Fe1 N3 92.3(4) 3_565 3_565 ?
N1 Fe1 N3 92.3(4) . . ?
N2 Fe1 N2 180.0 3_565 . ?
N3 Fe1 N2 75.0(4) . . ?
N3 Fe1 N2 105.0(4) . 3_565 ?
N3 Fe1 N2 75.0(4) 3_565 3_565 ?
N3 Fe1 N2 105.0(4) 3_565 . ?
N3 Fe1 N3 180.0 . 3_565 ?
N8 Fe2 N8 180.0(3) 3_566 . ?
N8 Fe2 N9 90.3(4) 3_566 . ?
N8 Fe2 N9 90.3(4) . 3_566 ?
N8 Fe2 N9 89.7(4) . . ?
N8 Fe2 N9 89.7(4) 3_566 3_566 ?
N8 Fe2 N10 91.3(4) . 3_566 ?
N8 Fe2 N10 91.3(4) 3_566 . ?
N8 Fe2 N10 88.7(4) . . ?
N8 Fe2 N10 88.7(4) 3_566 3_566 ?
N9 Fe2 N9 180.0(5) . 3_566 ?
N10 Fe2 N9 103.7(4) . 3_566 ?
N10 Fe2 N9 76.3(4) 3_566 3_566 ?
N10 Fe2 N9 76.3(4) . . ?
N10 Fe2 N9 103.7(4) 3_566 . ?
N10 Fe2 N10 180.0 3_566 . ?
C1 N1 Fe1 168.3(11) . . ?
C2 N2 Fe1 126.9(8) . . ?
C2 N2 C6 117.1(12) . . ?
C6 N2 Fe1 116.0(9) . . ?
N4 N3 Fe1 133.4(8) . . ?
C7 N3 Fe1 114.7(9) . . ?
C7 N3 N4 109.1(8) . . ?
C8 N4 N3 105.2(11) . . ?
C7 N5 N6 124.4(12) . . ?
C8 N5 N6 128.0(9) . . ?
C8 N5 C7 107.6(9) . . ?
N5 N6 H6A 107(9) . . ?
N5 N6 H6B 109(8) . . ?
H6A N6 H6B 96(10) . . ?
C14 N8 Fe2 174.8(13) . . ?
C15 N9 Fe2 124.2(9) . . ?
C15 N9 C19 121.2(12) . . ?
C19 N9 Fe2 114.6(9) . . ?
N11 N10 Fe2 138.2(8) . . ?
N11 N10 C20 111.2(10) . . ?
C20 N10 Fe2 110.3(10) . . ?
C21 N11 N10 106.8(11) . . ?
C20 N12 N13 121.1(12) . . ?
C21 N12 N13 131.1(10) . . ?
C21 N12 C20 107.8(10) . . ?
N12 N13 H13A 121(9) . . ?
N12 N13 H13B 89(10) . . ?
H13A N13 H13B 142(10) . . ?
C22 N14 C23 111.4(15) . . ?
N1 C1 S1 177.9(13) . . ?
N2 C2 H2 117.8 . . ?
N2 C2 C3 124.4(12) . . ?
C3 C2 H2 117.8 . . ?
C2 C3 H3 120.9 . . ?
C2 C3 C4 118.1(14) . . ?
C4 C3 H3 120.9 . . ?
C3 C4 H4 120.5 . . ?
C5 C4 C3 119.0(16) . . ?
C5 C4 H4 120.5 . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.5(12) . . ?
C6 C5 H5 119.8 . . ?
N2 C6 C5 120.8(13) . . ?
N2 C6 C7 112.8(11) . . ?
C5 C6 C7 126.4(10) . . ?
N3 C7 N5 108.4(12) . . ?
N3 C7 C6 120.1(9) . . ?
N5 C7 C6 131.4(10) . . ?
N4 C8 C9 121.8(13) . . ?
N5 C8 N4 109.5(10) . . ?
N5 C8 C9 128.6(10) . . ?
N8 C14 S2 178.0(16) . . ?
N9 C15 H15 119.5 . . ?
N9 C15 C16 121.0(15) . . ?
C16 C15 H15 119.5 . . ?
C15 C16 H16 120.2 . . ?
C17 C16 C15 119.6(17) . . ?
C17 C16 H16 120.2 . . ?
C16 C17 H17 119.2 . . ?
C18 C17 C16 121.7(14) . . ?
C18 C17 H17 119.2 . . ?
C17 C18 H18 120.5 . . ?
C17 C18 C19 118.9(15) . . ?
C19 C18 H18 120.5 . . ?
N9 C19 C18 117.6(14) . . ?
C20 C19 N9 113.5(10) . . ?
C20 C19 C18 128.9(12) . . ?
N10 C20 N12 103.5(13) . . ?
C19 C20 N10 124.9(10) . . ?
C19 C20 N12 131.5(11) . . ?
N11 C21 N12 110.7(11) . . ?
N11 C21 C22 122.0(14) . . ?
N12 C21 C22 127.1(12) . . ?
N14 C22 C21 113.9(14) . . ?
C26 C22 N14 125.3(12) . . ?
C26 C22 C21 120.8(13) . . ?
N14 C23 H23 116.0 . . ?
C24 C23 N14 128.0(16) . . ?
C24 C23 H23 116.0 . . ?
C23 C24 H24 120.9 . . ?
C23 C24 C25 118.1(14) . . ?
C25 C24 H24 120.9 . . ?
C24 C25 H25 121.3 . . ?
C24 C25 C26 117.4(19) . . ?
C26 C25 H25 121.3 . . ?
C22 C26 C25 119.7(16) . . ?
C22 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C9 N7 C10 115.1(15) . . ?
N7 C9 C8 114.2(14) . . ?
N7 C9 C13 124.8(12) . . ?
C13 C9 C8 120.9(11) . . ?
C9 C13 H13 120.3 . . ?
C9 C13 C12 119.5(15) . . ?
C12 C13 H13 120.3 . . ?
C13 C12 H12 121.3 . . ?
C13 C12 C11 117(2) . . ?
C11 C12 H12 121.3 . . ?
N7 C10 H10 118.0 . . ?
C11 C10 N7 124.0(14) . . ?
C11 C10 H10 118.0 . . ?
C12 C11 H11 120.4 . . ?
C10 C11 C12 119.1(14) . . ?
C10 C11 H11 120.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N2 C2 C3 -177.4(11) . . . . ?
Fe1 N2 C6 C5 177.7(11) . . . . ?
Fe1 N2 C6 C7 -0.3(14) . . . . ?
Fe1 N3 N4 C8 162.6(10) . . . . ?
Fe1 N3 C7 N5 -167.5(9) . . . . ?
Fe1 N3 C7 C6 13.3(16) . . . . ?
Fe2 N9 C15 C16 177.7(11) . . . . ?
Fe2 N9 C19 C18 -177.8(10) . . . . ?
Fe2 N9 C19 C20 -0.5(13) . . . . ?
Fe2 N10 N11 C21 -172.9(10) . . . . ?
Fe2 N10 C20 N12 176.2(7) . . . . ?
Fe2 N10 C20 C19 -7.9(16) . . . . ?
N2 C2 C3 C4 -4(2) . . . . ?
N2 C6 C7 N3 -8.7(18) . . . . ?
N2 C6 C7 N5 172.4(13) . . . . ?
N3 N4 C8 N5 -1.4(17) . . . . ?
N3 N4 C8 C9 -176.9(14) . . . . ?
N4 N3 C7 N5 -3.9(15) . . . . ?
N4 N3 C7 C6 177.0(12) . . . . ?
N4 C8 C9 N7 159.2(13) . . . . ?
N4 C8 C9 C13 -24(2) . . . . ?
N5 C8 C9 N7 -15(2) . . . . ?
N5 C8 C9 C13 161.4(15) . . . . ?
N6 N5 C7 N3 -177.9(13) . . . . ?
N6 N5 C7 C6 1(2) . . . . ?
N6 N5 C8 N4 180.0(13) . . . . ?
N6 N5 C8 C9 -5(3) . . . . ?
N9 C15 C16 C17 1(2) . . . . ?
N9 C19 C20 N10 5.9(18) . . . . ?
N9 C19 C20 N12 -179.5(13) . . . . ?
N10 N11 C21 N12 -1.3(15) . . . . ?
N10 N11 C21 C22 -176.3(12) . . . . ?
N11 N10 C20 N12 1.2(14) . . . . ?
N11 N10 C20 C19 177.1(11) . . . . ?
N11 C21 C22 N14 -178.0(12) . . . . ?
N11 C21 C22 C26 3(2) . . . . ?
N12 C21 C22 N14 8(2) . . . . ?
N12 C21 C22 C26 -171.3(14) . . . . ?
N13 N12 C20 N10 179.6(11) . . . . ?
N13 N12 C20 C19 4(2) . . . . ?
N13 N12 C21 N11 -179.7(12) . . . . ?
N13 N12 C21 C22 -5(2) . . . . ?
N14 C22 C26 C25 -2(2) . . . . ?
N14 C23 C24 C25 -1(3) . . . . ?
C2 N2 C6 C5 -4(2) . . . . ?
C2 N2 C6 C7 178.4(11) . . . . ?
C2 C3 C4 C5 3(3) . . . . ?
C3 C4 C5 C6 -2(3) . . . . ?
C4 C5 C6 N2 3(2) . . . . ?
C4 C5 C6 C7 -179.4(16) . . . . ?
C5 C6 C7 N3 173.4(14) . . . . ?
C5 C6 C7 N5 -6(2) . . . . ?
C6 N2 C2 C3 4(2) . . . . ?
C7 N3 N4 C8 3.2(16) . . . . ?
C7 N5 C8 N4 -0.9(17) . . . . ?
C7 N5 C8 C9 174.2(15) . . . . ?
C8 N5 C7 N3 2.9(16) . . . . ?
C8 N5 C7 C6 -178.0(14) . . . . ?
C8 C9 C13 C12 -178.2(16) . . . . ?
C15 N9 C19 C18 2.8(19) . . . . ?
C15 N9 C19 C20 -179.9(13) . . . . ?
C15 C16 C17 C18 1(2) . . . . ?
C16 C17 C18 C19 -1(2) . . . . ?
C17 C18 C19 N9 -1(2) . . . . ?
C17 C18 C19 C20 -177.5(14) . . . . ?
C18 C19 C20 N10 -177.2(14) . . . . ?
C18 C19 C20 N12 -3(2) . . . . ?
C19 N9 C15 C16 -3(2) . . . . ?
C20 N10 N11 C21 0.0(14) . . . . ?
C20 N12 C21 N11 2.1(15) . . . . ?
C20 N12 C21 C22 176.8(12) . . . . ?
C21 N12 C20 N10 -2.0(14) . . . . ?
C21 N12 C20 C19 -177.5(13) . . . . ?
C21 C22 C26 C25 177.4(13) . . . . ?
C22 N14 C23 C24 1(3) . . . . ?
C23 N14 C22 C21 -179.0(13) . . . . ?
C23 N14 C22 C26 0(2) . . . . ?
C23 C24 C25 C26 -1(2) . . . . ?
C24 C25 C26 C22 2(2) . . . . ?
N7 C9 C13 C12 -2(2) . . . . ?
N7 C10 C11 C12 0(3) . . . . ?
C9 N7 C10 C11 -2(3) . . . . ?
C9 C13 C12 C11 -1(3) . . . . ?
C13 C12 C11 C10 2(3) . . . . ?
C10 N7 C9 C8 -180.0(15) . . . . ?
C10 N7 C9 C13 3(2) . . . . ?

_olex2_exptl_crystal_mounting_method 'Crystal mounted in a diamond anvil cell'
_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT029_poly_amb_down       
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low . 0.495 Why? 
RESPONSE: The data, although at ambient pressure, were 
 collected with the sample contained in a diamond anvil
 cell, limiting the accessible reflections.
;


####################################################################### 
# 
# 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_polyd_15kbar
_database_code_depnum_ccdc_archive 'CCDC 2086325'
loop_
_audit_author_name
_audit_author_address
'Hazel Sparkes'
;University of Bristol
United Kingdom
;
_audit_update_record             
;
2021-05-27 deposited with the CCDC.	2021-07-12 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT029_polyd_15kbar        
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.527 Why?
RESPONSE: The data were collected with the sample contained  in a diamond anvil cell at high pressure ~15 kbar, limiting  the accessible reflections.
;
_vrf_PLAT088_polyd_15kbar        
;
PROBLEM: Poor Data / Parameter Ratio ....................       5.99 Note
RESPONSE: Data were collected within a diamond anvil cell.
;
_vrf_PLAT213_polyd_15kbar        
;
PROBLEM: Atom C14             has ADP max/min Ratio .....        5.0 oblate
RESPONSE: The crystal was starting to suffer from the application of pressure.
;
_vrf_PLAT341_polyd_15kbar        
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............      0.018 Ang.
RESPONSE: The crystal was starting to suffer from the application of pressure.
;
_vrf_PLAT911_polyd_15kbar        
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.598       1715 Report
RESPONSE: Relflections are compromised by not only the accessible geometries but also coincidence with reflections from the diamond crystals. These  pathological cases have been removed from the data.
;
# Added during the CSD deposition process: Thursday 27 May 2021 03:26 PM
# end Validation Reply Form

_audit_creation_date             2021-03-18
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C13 H10 Fe0.5 N7 S)'
_chemical_formula_sum            'C26 H20 Fe N14 S2'
_chemical_formula_weight         648.53
_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 0.0013 0.0009 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0030 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.0831 0.0770 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.2928 0.5488 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.4607(17)
_cell_length_b                   15.203(4)
_cell_length_c                   16.348(3)
_cell_angle_alpha                90
_cell_angle_beta                 105.886(11)
_cell_angle_gamma                90
_cell_volume                     2500.7(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6413
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      19.540
_cell_measurement_theta_min      2.651
_shelx_estimated_absorpt_T_max   0.950
_shelx_estimated_absorpt_T_min   0.927
_exptl_absorpt_coefficient_mu    0.430
_exptl_absorpt_correction_T_max  0.7444
_exptl_absorpt_correction_T_min  0.6154
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1371 before and 0.0886 after correction.
The Ratio of minimum to maximum transmission is 0.8267.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.723
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0727
_diffrn_reflns_av_unetI/netI     0.0687
_diffrn_reflns_Laue_measured_fraction_full 0.527
_diffrn_reflns_Laue_measured_fraction_max 0.527
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13610
_diffrn_reflns_point_group_measured_fraction_full 0.527
_diffrn_reflns_point_group_measured_fraction_max 0.527
_diffrn_reflns_theta_full        19.591
_diffrn_reflns_theta_max         19.591
_diffrn_reflns_theta_min         1.470
_diffrn_ambient_temperature      296.15
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.527
_diffrn_measured_fraction_theta_max 0.527
_diffrn_measurement_device       'four-circle Huber diffractometer'
_diffrn_measurement_device_type  'Bruker APEX2 area detector'
_diffrn_measurement_method       'φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56086
_diffrn_source                   'microfocus sealed X-ray tube Ag'
_diffrn_source_current           0.6
_diffrn_source_power             0.03
_diffrn_source_type              'Incoatec I\ms Ag'
_diffrn_source_voltage           50.0
_diffrn_special_details          
'data collected in a diamond anvil cell at 15kbar'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1674
_reflns_number_total             2354
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.458
_refine_diff_density_min         -0.524
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     393
_refine_ls_number_reflns         2354
_refine_ls_number_restraints     346
_refine_ls_R_factor_all          0.1088
_refine_ls_R_factor_gt           0.0735
_refine_ls_restrained_S_all      1.009
_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)+(0.0513P)²+30.4691P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1762
_refine_ls_wR_factor_ref         0.1986
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Rotating group:
 N6(H6A,H6B), N13(H13A,H13B)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C15(H15), C16(H16), C17(H17), C18(H18),
 C23(H23), C24(H24), C25(H25), C26(H26), C13(H13), C12(H12), C10(H10), C11(H11)
;
_atom_sites_solution_hydrogens   mixed
_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 0.000000 0.500000 0.000000 0.0184(6) Uani 1 2 d S . P . .
Fe2 Fe 0.000000 0.500000 0.500000 0.0207(6) Uani 1 2 d S . P . .
S1 S -0.1777(3) 0.4310(2) 0.2264(2) 0.0354(9) Uani 1 1 d . . . . .
S2 S 0.4410(2) 0.5447(3) 0.6665(2) 0.0400(10) Uani 1 1 d . . . . .
N1 N -0.0385(7) 0.4608(7) 0.1066(6) 0.025(2) Uani 1 1 d . . . . .
N2 N 0.1135(7) 0.5988(7) 0.0625(6) 0.025(2) Uani 1 1 d . . . . .
N3 N 0.1774(7) 0.4425(7) 0.0295(6) 0.024(2) Uani 1 1 d . . . . .
N4 N 0.2265(7) 0.3628(7) 0.0107(6) 0.026(2) Uani 1 1 d . . . . .
N5 N 0.3930(7) 0.4505(7) 0.0722(6) 0.022(2) Uani 1 1 d . . . . .
N6 N 0.5216(7) 0.4887(7) 0.1103(7) 0.038(3) Uani 1 1 d . . . . .
H6A H 0.580297 0.465801 0.088587 0.046 Uiso 1 1 d R U . . .
H6B H 0.534471 0.491145 0.160460 0.046 Uiso 1 1 d R U . . .
N8 N 0.1807(7) 0.5238(6) 0.5681(6) 0.025(2) Uani 1 1 d . . . . .
N9 N 0.0012(7) 0.6028(7) 0.4270(6) 0.020(2) Uani 1 1 d . . . . .
N10 N 0.0791(7) 0.4433(7) 0.4161(6) 0.022(2) Uani 1 1 d . . . . .
N11 N 0.1274(7) 0.3638(7) 0.4020(6) 0.022(2) Uani 1 1 d . . . . .
N12 N 0.1759(7) 0.4606(7) 0.3150(6) 0.021(2) Uani 1 1 d . . . . .
N13 N 0.2203(8) 0.5060(7) 0.2520(7) 0.032(3) Uani 1 1 d . . . . .
H13A H 0.168293 0.495283 0.201943 0.038 Uiso 1 1 d R U . . .
H13B H 0.274573 0.470641 0.250672 0.038 Uiso 1 1 d R U . . .
N14 N 0.3253(8) 0.3343(7) 0.2542(6) 0.025(2) Uani 1 1 d . . . . .
C1 C -0.0992(8) 0.4481(8) 0.1544(7) 0.020(3) Uani 1 1 d . . . . .
C2 C 0.0747(9) 0.6771(8) 0.0838(7) 0.025(3) Uani 1 1 d . . . . .
H2 H -0.016085 0.688689 0.069025 0.030 Uiso 1 1 calc R U . . .
C3 C 0.1580(10) 0.7411(9) 0.1254(8) 0.034(3) Uani 1 1 d . . . . .
H3 H 0.125140 0.794871 0.137664 0.041 Uiso 1 1 calc R U . . .
C4 C 0.2927(10) 0.7241(9) 0.1490(9) 0.035(3) Uani 1 1 d . . . . .
H4 H 0.351758 0.766715 0.177933 0.042 Uiso 1 1 calc R U . . .
C5 C 0.3380(10) 0.6481(9) 0.1309(9) 0.036(3) Uani 1 1 d . . . . .
H5 H 0.429091 0.637745 0.145884 0.043 Uiso 1 1 calc R U . . .
C6 C 0.2493(8) 0.5819(8) 0.0887(7) 0.017(2) Uani 1 1 d . . . . .
C7 C 0.2774(8) 0.4954(8) 0.0660(7) 0.021(3) Uani 1 1 d . . . . .
C8 C 0.3593(8) 0.3711(9) 0.0396(8) 0.025(3) Uani 1 1 d . . . . .
C14 C 0.2879(9) 0.5306(8) 0.6083(8) 0.025(3) Uani 1 1 d . . . . .
C15 C -0.0503(9) 0.6818(8) 0.4330(8) 0.022(3) Uani 1 1 d . . . . .
H15 H -0.093315 0.691375 0.474999 0.026 Uiso 1 1 calc R U . . .
C16 C -0.0420(9) 0.7494(9) 0.3793(8) 0.026(3) Uani 1 1 d . . . . .
H16 H -0.079945 0.803661 0.384862 0.031 Uiso 1 1 calc R U . . .
C17 C 0.0219(9) 0.7374(9) 0.3174(8) 0.032(3) Uani 1 1 d . . . . .
H17 H 0.029515 0.783797 0.282041 0.039 Uiso 1 1 calc R U . . .
C18 C 0.0731(9) 0.6593(9) 0.3080(8) 0.026(3) Uani 1 1 d . . . . .
H18 H 0.114625 0.650050 0.265150 0.031 Uiso 1 1 calc R U . . .
C19 C 0.0633(8) 0.5902(8) 0.3644(7) 0.019(2) Uani 1 1 d . . . . .
C20 C 0.1080(8) 0.5044(8) 0.3654(7) 0.020(2) Uani 1 1 d . . . . .
C21 C 0.1873(9) 0.3758(9) 0.3416(7) 0.022(2) Uani 1 1 d . . . . .
C22 C 0.2515(8) 0.3044(8) 0.3058(7) 0.019(2) Uani 1 1 d . . . . .
C23 C 0.3830(11) 0.2658(11) 0.2213(8) 0.034(3) Uani 1 1 d . . . . .
H23 H 0.439053 0.281121 0.188197 0.041 Uiso 1 1 calc R U . . .
C24 C 0.3665(11) 0.1810(11) 0.2321(9) 0.043(3) Uani 1 1 d . . . . .
H24 H 0.403937 0.139339 0.203911 0.051 Uiso 1 1 calc R U . . .
C25 C 0.2913(10) 0.1549(11) 0.2868(9) 0.038(3) Uani 1 1 d . . . . .
H25 H 0.279564 0.095748 0.297327 0.045 Uiso 1 1 calc R U . . .
C26 C 0.2355(9) 0.2198(9) 0.3246(8) 0.027(3) Uani 1 1 d . . . . .
H26 H 0.187132 0.205267 0.362706 0.032 Uiso 1 1 calc R U . . .
N7 N 0.5784(7) 0.3245(8) 0.0463(7) 0.036(3) Uani 1 1 d . . . . .
C9 C 0.4507(9) 0.2997(9) 0.0336(8) 0.030(3) Uani 1 1 d . . . . .
C13 C 0.4071(10) 0.2147(10) 0.0238(9) 0.037(3) Uani 1 1 d . . . . .
H13 H 0.318663 0.201076 0.018848 0.045 Uiso 1 1 calc R U . . .
C12 C 0.4973(11) 0.1500(11) 0.0214(9) 0.047(4) Uani 1 1 d . . . . .
H12 H 0.469132 0.091989 0.011818 0.057 Uiso 1 1 calc R U . . .
C10 C 0.6629(10) 0.2545(12) 0.0448(9) 0.048(4) Uani 1 1 d . . . . .
H10 H 0.752417 0.267375 0.052698 0.057 Uiso 1 1 calc R U . . .
C11 C 0.6268(11) 0.1702(11) 0.0329(9) 0.048(4) Uani 1 1 d . . . . .
H11 H 0.689008 0.126554 0.032563 0.058 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 1.984(9) . ?
Fe1 N1 1.984(9) 3_565 ?
Fe1 N2 2.012(10) 3_565 ?
Fe1 N2 2.012(10) . ?
Fe1 N3 1.988(8) 3_565 ?
Fe1 N3 1.988(8) . ?
Fe2 N8 1.947(8) . ?
Fe2 N8 1.947(8) 3_566 ?
Fe2 N9 1.969(10) . ?
Fe2 N9 1.969(10) 3_566 ?
Fe2 N10 1.983(10) . ?
Fe2 N10 1.983(10) 3_566 ?
S1 C1 1.630(11) . ?
S2 C14 1.638(10) . ?
N1 C1 1.150(12) . ?
N2 C2 1.334(15) . ?
N2 C6 1.391(12) . ?
N3 N4 1.383(13) . ?
N3 C7 1.326(13) . ?
N4 C8 1.345(11) . ?
N5 N6 1.441(11) . ?
N5 C7 1.368(12) . ?
N5 C8 1.328(15) . ?
N6 H6A 0.8620 . ?
N6 H6B 0.7947 . ?
N8 C14 1.139(13) . ?
N9 C15 1.330(15) . ?
N9 C19 1.367(13) . ?
N10 N11 1.354(14) . ?
N10 C20 1.334(15) . ?
N11 C21 1.320(14) . ?
N12 N13 1.418(12) . ?
N12 C20 1.396(15) . ?
N12 C21 1.355(15) . ?
N13 H13A 0.8656 . ?
N13 H13B 0.7860 . ?
N14 C22 1.368(14) . ?
N14 C23 1.383(16) . ?
C2 H2 0.9300 . ?
C2 C3 1.358(16) . ?
C3 H3 0.9300 . ?
C3 C4 1.380(15) . ?
C4 H4 0.9300 . ?
C4 C5 1.313(18) . ?
C5 H5 0.9300 . ?
C5 C6 1.414(17) . ?
C6 C7 1.419(16) . ?
C8 C9 1.468(15) . ?
C15 H15 0.9300 . ?
C15 C16 1.370(16) . ?
C16 H16 0.9300 . ?
C16 C17 1.369(16) . ?
C17 H17 0.9300 . ?
C17 C18 1.328(18) . ?
C18 H18 0.9300 . ?
C18 C19 1.421(16) . ?
C19 C20 1.384(17) . ?
C21 C22 1.480(17) . ?
C22 C26 1.343(17) . ?
C23 H23 0.9300 . ?
C23 C24 1.32(2) . ?
C24 H24 0.9300 . ?
C24 C25 1.401(19) . ?
C25 H25 0.9300 . ?
C25 C26 1.376(19) . ?
C26 H26 0.9300 . ?
N7 C9 1.348(13) . ?
N7 C10 1.388(17) . ?
C9 C13 1.365(18) . ?
C13 H13 0.9300 . ?
C13 C12 1.370(17) . ?
C12 H12 0.9300 . ?
C12 C11 1.351(17) . ?
C10 H10 0.9300 . ?
C10 C11 1.34(2) . ?
C11 H11 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Fe1 N1 180.0 . 3_565 ?
N1 Fe1 N2 89.3(4) . 3_565 ?
N1 Fe1 N2 90.7(4) 3_565 3_565 ?
N1 Fe1 N2 90.7(4) . . ?
N1 Fe1 N2 89.3(4) 3_565 . ?
N1 Fe1 N3 86.8(4) . 3_565 ?
N1 Fe1 N3 93.2(4) 3_565 3_565 ?
N1 Fe1 N3 93.2(4) . . ?
N1 Fe1 N3 86.8(4) 3_565 . ?
N2 Fe1 N2 180.0(4) . 3_565 ?
N3 Fe1 N2 100.2(4) . 3_565 ?
N3 Fe1 N2 100.2(4) 3_565 . ?
N3 Fe1 N2 79.8(4) 3_565 3_565 ?
N3 Fe1 N2 79.8(4) . . ?
N3 Fe1 N3 180.0 3_565 . ?
N8 Fe2 N8 180.0 3_566 . ?
N8 Fe2 N9 91.9(4) . . ?
N8 Fe2 N9 88.1(4) 3_566 . ?
N8 Fe2 N9 88.1(4) . 3_566 ?
N8 Fe2 N9 91.9(4) 3_566 3_566 ?
N8 Fe2 N10 92.7(4) 3_566 . ?
N8 Fe2 N10 87.3(4) 3_566 3_566 ?
N8 Fe2 N10 87.3(4) . . ?
N8 Fe2 N10 92.7(4) . 3_566 ?
N9 Fe2 N9 180.0 3_566 . ?
N9 Fe2 N10 98.5(4) 3_566 . ?
N9 Fe2 N10 81.5(4) . . ?
N9 Fe2 N10 81.5(4) 3_566 3_566 ?
N9 Fe2 N10 98.5(4) . 3_566 ?
N10 Fe2 N10 180.0 . 3_566 ?
C1 N1 Fe1 158.4(8) . . ?
C2 N2 Fe1 128.2(7) . . ?
C2 N2 C6 116.3(10) . . ?
C6 N2 Fe1 115.5(8) . . ?
N4 N3 Fe1 135.3(7) . . ?
C7 N3 Fe1 114.3(8) . . ?
C7 N3 N4 109.7(8) . . ?
C8 N4 N3 104.5(10) . . ?
C7 N5 N6 122.2(9) . . ?
C8 N5 N6 130.8(8) . . ?
C8 N5 C7 107.0(7) . . ?
N5 N6 H6A 110.2 . . ?
N5 N6 H6B 109.8 . . ?
H6A N6 H6B 120.4 . . ?
C14 N8 Fe2 174.5(10) . . ?
C15 N9 Fe2 127.0(8) . . ?
C15 N9 C19 117.9(9) . . ?
C19 N9 Fe2 115.1(7) . . ?
N11 N10 Fe2 138.7(8) . . ?
C20 N10 Fe2 109.6(9) . . ?
C20 N10 N11 111.0(10) . . ?
C21 N11 N10 106.2(10) . . ?
C20 N12 N13 121.1(10) . . ?
C21 N12 N13 132.7(9) . . ?
C21 N12 C20 106.2(8) . . ?
N12 N13 H13A 110.4 . . ?
N12 N13 H13B 94.1 . . ?
H13A N13 H13B 96.7 . . ?
C22 N14 C23 111.7(12) . . ?
N1 C1 S1 176.8(9) . . ?
N2 C2 H2 117.6 . . ?
N2 C2 C3 124.7(10) . . ?
C3 C2 H2 117.6 . . ?
C2 C3 H3 120.9 . . ?
C2 C3 C4 118.2(12) . . ?
C4 C3 H3 120.9 . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.4(13) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.5(11) . . ?
C6 C5 H5 119.8 . . ?
N2 C6 C5 119.8(10) . . ?
N2 C6 C7 111.0(9) . . ?
C5 C6 C7 129.2(9) . . ?
N3 C7 N5 107.6(10) . . ?
N3 C7 C6 119.1(8) . . ?
N5 C7 C6 133.3(9) . . ?
N4 C8 C9 122.4(12) . . ?
N5 C8 N4 111.2(9) . . ?
N5 C8 C9 126.4(9) . . ?
N8 C14 S2 177.6(12) . . ?
N9 C15 H15 118.9 . . ?
N9 C15 C16 122.2(12) . . ?
C16 C15 H15 118.9 . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.1(12) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.0(11) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 120.6 . . ?
C17 C18 C19 118.8(12) . . ?
C19 C18 H18 120.6 . . ?
N9 C19 C18 121.0(11) . . ?
N9 C19 C20 110.7(9) . . ?
C20 C19 C18 128.3(11) . . ?
N10 C20 N12 105.8(11) . . ?
N10 C20 C19 122.0(10) . . ?
C19 C20 N12 131.9(9) . . ?
N11 C21 N12 110.8(9) . . ?
N11 C21 C22 123.6(12) . . ?
N12 C21 C22 125.5(10) . . ?
N14 C22 C21 113.2(11) . . ?
C26 C22 N14 125.9(10) . . ?
C26 C22 C21 120.9(10) . . ?
N14 C23 H23 116.7 . . ?
C24 C23 N14 126.6(13) . . ?
C24 C23 H23 116.7 . . ?
C23 C24 H24 120.7 . . ?
C23 C24 C25 118.6(11) . . ?
C25 C24 H24 120.7 . . ?
C24 C25 H25 121.1 . . ?
C26 C25 C24 117.7(15) . . ?
C26 C25 H25 121.1 . . ?
C22 C26 C25 119.2(13) . . ?
C22 C26 H26 120.4 . . ?
C25 C26 H26 120.4 . . ?
C9 N7 C10 113.1(13) . . ?
N7 C9 C8 114.8(12) . . ?
N7 C9 C13 124.6(10) . . ?
C13 C9 C8 120.3(10) . . ?
C9 C13 H13 120.9 . . ?
C9 C13 C12 118.2(12) . . ?
C12 C13 H13 120.9 . . ?
C13 C12 H12 119.8 . . ?
C11 C12 C13 120.4(16) . . ?
C11 C12 H12 119.8 . . ?
N7 C10 H10 117.2 . . ?
C11 C10 N7 125.6(11) . . ?
C11 C10 H10 117.2 . . ?
C12 C11 H11 121.0 . . ?
C10 C11 C12 118.1(12) . . ?
C10 C11 H11 121.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N2 C2 C3 -179.3(9) . . . . ?
Fe1 N2 C6 C5 178.1(8) . . . . ?
Fe1 N2 C6 C7 -1.0(12) . . . . ?
Fe1 N3 N4 C8 170.5(9) . . . . ?
Fe1 N3 C7 N5 -172.2(7) . . . . ?
Fe1 N3 C7 C6 6.8(14) . . . . ?
Fe2 N9 C15 C16 179.0(7) . . . . ?
Fe2 N9 C19 C18 -179.1(7) . . . . ?
Fe2 N9 C19 C20 2.2(11) . . . . ?
Fe2 N10 N11 C21 -168.9(8) . . . . ?
Fe2 N10 C20 N12 173.7(6) . . . . ?
Fe2 N10 C20 C19 -11.2(13) . . . . ?
N2 C2 C3 C4 -1(2) . . . . ?
N2 C6 C7 N3 -3.8(15) . . . . ?
N2 C6 C7 N5 174.9(12) . . . . ?
N3 N4 C8 N5 -1.7(14) . . . . ?
N3 N4 C8 C9 178.9(11) . . . . ?
N4 N3 C7 N5 -0.6(13) . . . . ?
N4 N3 C7 C6 178.4(10) . . . . ?
N4 C8 C9 N7 164.8(11) . . . . ?
N4 C8 C9 C13 -20.9(19) . . . . ?
N5 C8 C9 N7 -14.5(18) . . . . ?
N5 C8 C9 C13 159.8(12) . . . . ?
N6 N5 C7 N3 -179.1(10) . . . . ?
N6 N5 C7 C6 2(2) . . . . ?
N6 N5 C8 N4 179.8(11) . . . . ?
N6 N5 C8 C9 -0.8(19) . . . . ?
N9 C15 C16 C17 -0.7(17) . . . . ?
N9 C19 C20 N10 6.3(14) . . . . ?
N9 C19 C20 N12 -180.0(11) . . . . ?
N10 N11 C21 N12 -1.5(12) . . . . ?
N10 N11 C21 C22 -178.6(10) . . . . ?
N11 N10 C20 N12 1.4(12) . . . . ?
N11 N10 C20 C19 176.5(9) . . . . ?
N11 C21 C22 N14 -170.0(9) . . . . ?
N11 C21 C22 C26 9.9(17) . . . . ?
N12 C21 C22 N14 13.3(15) . . . . ?
N12 C21 C22 C26 -166.8(10) . . . . ?
N13 N12 C20 N10 179.0(8) . . . . ?
N13 N12 C20 C19 4.6(18) . . . . ?
N13 N12 C21 N11 -179.1(10) . . . . ?
N13 N12 C21 C22 -2.0(18) . . . . ?
N14 C22 C26 C25 -3.3(18) . . . . ?
N14 C23 C24 C25 -5(2) . . . . ?
C2 N2 C6 C5 -3.7(17) . . . . ?
C2 N2 C6 C7 177.2(10) . . . . ?
C2 C3 C4 C5 0(2) . . . . ?
C3 C4 C5 C6 -1(2) . . . . ?
C4 C5 C6 N2 3.2(19) . . . . ?
C4 C5 C6 C7 -177.8(13) . . . . ?
C5 C6 C7 N3 177.2(11) . . . . ?
C5 C6 C7 N5 -4(2) . . . . ?
C6 N2 C2 C3 2.8(19) . . . . ?
C7 N3 N4 C8 1.4(14) . . . . ?
C7 N5 C8 N4 1.4(13) . . . . ?
C7 N5 C8 C9 -179.3(12) . . . . ?
C8 N5 C7 N3 -0.4(12) . . . . ?
C8 N5 C7 C6 -179.3(13) . . . . ?
C8 C9 C13 C12 -177.8(13) . . . . ?
C15 N9 C19 C18 0.3(15) . . . . ?
C15 N9 C19 C20 -178.4(10) . . . . ?
C15 C16 C17 C18 1.7(17) . . . . ?
C16 C17 C18 C19 -1.7(17) . . . . ?
C17 C18 C19 N9 0.7(17) . . . . ?
C17 C18 C19 C20 179.2(11) . . . . ?
C18 C19 C20 N10 -172.3(10) . . . . ?
C18 C19 C20 N12 1(2) . . . . ?
C19 N9 C15 C16 -0.3(15) . . . . ?
C20 N10 N11 C21 0.0(12) . . . . ?
C20 N12 C21 N11 2.3(12) . . . . ?
C20 N12 C21 C22 179.4(10) . . . . ?
C21 N12 C20 N10 -2.2(12) . . . . ?
C21 N12 C20 C19 -176.7(11) . . . . ?
C21 C22 C26 C25 176.8(11) . . . . ?
C22 N14 C23 C24 3.7(18) . . . . ?
C23 N14 C22 C21 -179.5(10) . . . . ?
C23 N14 C22 C26 0.6(16) . . . . ?
C23 C24 C25 C26 1.8(19) . . . . ?
C24 C25 C26 C22 2.0(18) . . . . ?
N7 C9 C13 C12 -4(2) . . . . ?
N7 C10 C11 C12 0(2) . . . . ?
C9 N7 C10 C11 -1(2) . . . . ?
C9 C13 C12 C11 3(2) . . . . ?
C13 C12 C11 C10 -1(2) . . . . ?
C10 N7 C9 C8 176.6(12) . . . . ?
C10 N7 C9 C13 2.7(18) . . . . ?

_olex2_exptl_crystal_mounting_method 
'Crystal was mounted in a diamond anvil cell'
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_D_200K
_database_code_depnum_ccdc_archive 'CCDC 2086332'
loop_
_audit_author_name
_audit_author_address
'Hazel Sparkes'
;University of Bristol
United Kingdom
;
_audit_update_record             
;
2021-05-27 deposited with the CCDC.	2021-07-12 downloaded from the CCDC.
;
_audit_creation_date             2020-01-21
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C13 H10 Fe0.5 N7 S)'
_chemical_formula_sum            'C26 H20 Fe N14 S2'
_chemical_formula_weight         648.53
_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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.7828(3)
_cell_length_b                   15.8845(5)
_cell_length_c                   17.3213(5)
_cell_angle_alpha                90
_cell_angle_beta                 106.8280(10)
_cell_angle_gamma                90
_cell_volume                     2839.74(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8380
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.35
_shelx_estimated_absorpt_T_max   0.893
_shelx_estimated_absorpt_T_min   0.761
_exptl_absorpt_coefficient_mu    0.724
_exptl_absorpt_correction_T_max  0.893
_exptl_absorpt_correction_T_min  0.761
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2008/1 (Bruker,2008) was used for absorption correction.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_av_unetI/netI     0.0333
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            17015
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.369
_diffrn_reflns_theta_min         1.775
_diffrn_ambient_temperature      200(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker SMART CCD 1K area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 1K area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4643
_reflns_number_total             5804
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.214
_refine_diff_density_min         -0.357
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         5804
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0334
_refine_ls_restrained_S_all      1.028
_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)+(0.0320P)²+1.2719P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0760
_refine_ls_wR_factor_ref         0.0819
_refine_special_details          
;
Occupancies of disordered atoms were refined with their sum set to equal 1.  
Restraints and constraints were applied to maintain sensible thermal and 
geometric parameters.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2. Restrained distances
 N13-H13A \\sim N13-H13B \\sim N6-H6A \\sim N6-H6B
 with sigma of 0.01
 S2-C14 \\sim S2A-C14
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
S2: within 2A with sigma of 0.003 and sigma for terminal atoms of 0.006 within
2A
Uanis(S2) = Uanis(S2A)
4. Others
 Sof(S2A)=1-FVAR(1)
 Sof(S2)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C15(H15), C16(H16), C17(H17), C18(H18),
 C23(H23), C24(H24), C25(H25), C26(H26), C13(H13), C12(H12), C10(H10), C11(H11)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.000000 0.500000 0.000000 0.02474(10) Uani 1 2 d S . P . .
Fe2 Fe 0.000000 0.500000 0.500000 0.02495(10) Uani 1 2 d S . P . .
S1 S -0.16820(5) 0.43157(3) 0.22535(3) 0.03572(13) Uani 1 1 d . . . . .
S2 S 0.44147(16) 0.5553(3) 0.67099(13) 0.0494(6) Uani 0.781(11) 1 d D . P A 1
N1 N -0.05165(18) 0.46271(11) 0.10392(11) 0.0375(4) Uani 1 1 d . . . . .
N2 N 0.13067(15) 0.59827(10) 0.07089(9) 0.0268(3) Uani 1 1 d . . . . .
N3 N 0.18659(15) 0.44050(10) 0.04110(10) 0.0295(4) Uani 1 1 d . . . . .
N4 N 0.23708(16) 0.36592(10) 0.02401(10) 0.0325(4) Uani 1 1 d . . . . .
N5 N 0.39660(15) 0.45108(10) 0.08451(10) 0.0296(4) Uani 1 1 d . . . . .
N6 N 0.52135(17) 0.48531(12) 0.12113(12) 0.0407(5) Uani 1 1 d D . . . .
H6A H 0.537(2) 0.4727(15) 0.1723(9) 0.049 Uiso 1 1 d D U . . .
H6B H 0.573(2) 0.4546(13) 0.1013(14) 0.049 Uiso 1 1 d D U . . .
N8 N 0.18964(17) 0.52675(11) 0.57341(10) 0.0371(4) Uani 1 1 d . . . . .
N9 N 0.01402(15) 0.60159(10) 0.42015(10) 0.0297(4) Uani 1 1 d . . . . .
N10 N 0.08498(15) 0.44225(9) 0.41645(10) 0.0282(4) Uani 1 1 d . . . . .
N11 N 0.12845(16) 0.36362(10) 0.40347(10) 0.0302(4) Uani 1 1 d . . . . .
N12 N 0.17209(15) 0.45315(10) 0.31810(9) 0.0267(3) Uani 1 1 d . . . . .
N13 N 0.21274(19) 0.49043(12) 0.25537(12) 0.0397(4) Uani 1 1 d D . . . .
H13A H 0.1564(19) 0.4756(15) 0.2101(10) 0.048 Uiso 1 1 d D U . . .
H13B H 0.2760(18) 0.4601(13) 0.2488(14) 0.048 Uiso 1 1 d D U . . .
N14 N 0.29427(17) 0.31870(11) 0.25364(10) 0.0366(4) Uani 1 1 d . . . . .
C1 C -0.10172(18) 0.44954(12) 0.15382(12) 0.0276(4) Uani 1 1 d . . . . .
C2 C 0.0942(2) 0.67531(12) 0.08704(12) 0.0318(4) Uani 1 1 d . . . . .
H2 H 0.004882 0.689597 0.068346 0.038 Uiso 1 1 calc R U . . .
C3 C 0.1804(2) 0.73495(13) 0.12966(14) 0.0392(5) Uani 1 1 d . . . . .
H3 H 0.151315 0.789190 0.139664 0.047 Uiso 1 1 calc R U . . .
C4 C 0.3093(2) 0.71385(14) 0.15720(15) 0.0459(6) Uani 1 1 d . . . . .
H4 H 0.370918 0.753635 0.186468 0.055 Uiso 1 1 calc R U . . .
C5 C 0.3489(2) 0.63410(14) 0.14197(14) 0.0399(5) Uani 1 1 d . . . . .
H5 H 0.437481 0.618257 0.161355 0.048 Uiso 1 1 calc R U . . .
C6 C 0.25757(18) 0.57809(12) 0.09818(11) 0.0276(4) Uani 1 1 d . . . . .
C7 C 0.28300(18) 0.49168(12) 0.07663(11) 0.0267(4) Uani 1 1 d . . . . .
C8 C 0.36416(18) 0.37346(12) 0.05064(11) 0.0295(4) Uani 1 1 d . . . . .
C14 C 0.2948(2) 0.53500(13) 0.61335(13) 0.0335(5) Uani 1 1 d D . . . .
C15 C -0.0278(2) 0.68019(12) 0.42458(13) 0.0356(5) Uani 1 1 d . . . . .
H15 H -0.070334 0.692846 0.464152 0.043 Uiso 1 1 calc R U . . .
C16 C -0.0116(2) 0.74367(13) 0.37392(14) 0.0408(5) Uani 1 1 d . . . . .
H16 H -0.041433 0.799071 0.379085 0.049 Uiso 1 1 calc R U . . .
C17 C 0.0483(2) 0.72546(14) 0.31604(14) 0.0430(6) Uani 1 1 d . . . . .
H17 H 0.060140 0.768252 0.280524 0.052 Uiso 1 1 calc R U . . .
C18 C 0.0913(2) 0.64443(13) 0.30963(13) 0.0377(5) Uani 1 1 d . . . . .
H18 H 0.132742 0.630675 0.269797 0.045 Uiso 1 1 calc R U . . .
C19 C 0.07247(18) 0.58380(12) 0.36263(12) 0.0282(4) Uani 1 1 d . . . . .
C20 C 0.11121(18) 0.49534(11) 0.36465(11) 0.0266(4) Uani 1 1 d . . . . .
C21 C 0.18057(18) 0.37119(12) 0.34364(11) 0.0275(4) Uani 1 1 d . . . . .
C22 C 0.23585(18) 0.30072(12) 0.30991(12) 0.0290(4) Uani 1 1 d . . . . .
C23 C 0.3403(2) 0.25300(16) 0.22128(14) 0.0472(6) Uani 1 1 d . . . . .
H23 H 0.383011 0.264280 0.181531 0.057 Uiso 1 1 calc R U . . .
C24 C 0.3291(2) 0.17072(15) 0.24229(14) 0.0453(6) Uani 1 1 d . . . . .
H24 H 0.360333 0.126356 0.216214 0.054 Uiso 1 1 calc R U . . .
C25 C 0.2715(2) 0.15369(14) 0.30202(15) 0.0450(6) Uani 1 1 d . . . . .
H25 H 0.264133 0.097416 0.318733 0.054 Uiso 1 1 calc R U . . .
C26 C 0.2250(2) 0.21965(13) 0.33698(14) 0.0387(5) Uani 1 1 d . . . . .
H26 H 0.186083 0.209858 0.378875 0.046 Uiso 1 1 calc R U . . .
N7 N 0.57599(17) 0.33460(12) 0.04662(11) 0.0418(5) Uani 1 1 d . . . . .
C9 C 0.4559(2) 0.30790(14) 0.04169(12) 0.0342(5) Uani 1 1 d . . . . .
C13 C 0.4155(2) 0.22535(15) 0.02728(14) 0.0454(6) Uani 1 1 d . . . . .
H13 H 0.329554 0.209174 0.024744 0.055 Uiso 1 1 calc R U . . .
C12 C 0.5048(3) 0.16693(17) 0.01665(15) 0.0572(7) Uani 1 1 d . . . . .
H12 H 0.480943 0.109597 0.005895 0.069 Uiso 1 1 calc R U . . .
C10 C 0.6601(2) 0.27668(18) 0.03717(15) 0.0518(6) Uani 1 1 d . . . . .
H10 H 0.746095 0.293921 0.041182 0.062 Uiso 1 1 calc R U . . .
C11 C 0.6283(3) 0.19337(18) 0.02192(15) 0.0581(7) Uani 1 1 d . . . . .
H11 H 0.691106 0.154385 0.015091 0.070 Uiso 1 1 calc R U . . .
S2A S 0.4524(5) 0.5269(6) 0.6604(4) 0.0494(6) Uani 0.219(11) 1 d D . P A 2


_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 2.1170(17) . ?
Fe1 N1 2.1170(17) 3_565 ?
Fe1 N2 2.2198(16) 3_565 ?
Fe1 N2 2.2199(16) . ?
Fe1 N3 2.1491(15) . ?
Fe1 N3 2.1492(15) 3_565 ?
Fe2 N8 2.1150(18) 3_566 ?
Fe2 N8 2.1151(18) . ?
Fe2 N9 2.1589(16) 3_566 ?
Fe2 N9 2.1589(16) . ?
Fe2 N10 2.1314(16) 3_566 ?
Fe2 N10 2.1315(16) . ?
S1 C1 1.626(2) . ?
S2 C14 1.639(3) . ?
N1 C1 1.163(2) . ?
N2 C2 1.340(2) . ?
N2 C6 1.351(2) . ?
N3 N4 1.371(2) . ?
N3 C7 1.323(2) . ?
N4 C8 1.319(2) . ?
N5 N6 1.419(2) . ?
N5 C7 1.356(2) . ?
N5 C8 1.367(2) . ?
N6 H6A 0.876(13) . ?
N6 H6B 0.878(13) . ?
N8 C14 1.152(3) . ?
N9 C15 1.337(2) . ?
N9 C19 1.354(2) . ?
N10 N11 1.375(2) . ?
N10 C20 1.320(2) . ?
N11 C21 1.320(2) . ?
N12 N13 1.414(2) . ?
N12 C20 1.355(2) . ?
N12 C21 1.370(2) . ?
N13 H13A 0.875(13) . ?
N13 H13B 0.869(13) . ?
N14 C22 1.336(3) . ?
N14 C23 1.345(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.382(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.374(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.386(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.380(3) . ?
C6 C7 1.469(3) . ?
C8 C9 1.475(3) . ?
C14 S2A 1.663(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.381(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.371(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.383(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.385(3) . ?
C19 C20 1.463(3) . ?
C21 C22 1.467(3) . ?
C22 C26 1.387(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.371(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.378(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.376(3) . ?
C26 H26 0.9500 . ?
N7 C9 1.341(3) . ?
N7 C10 1.335(3) . ?
C9 C13 1.382(3) . ?
C13 H13 0.9500 . ?
C13 C12 1.388(3) . ?
C12 H12 0.9500 . ?
C12 C11 1.374(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.373(4) . ?
C11 H11 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Fe1 N1 180.0 . 3_565 ?
N1 Fe1 N2 89.57(6) 3_565 . ?
N1 Fe1 N2 89.57(6) . 3_565 ?
N1 Fe1 N2 90.43(6) . . ?
N1 Fe1 N2 90.43(6) 3_565 3_565 ?
N1 Fe1 N3 92.68(7) . . ?
N1 Fe1 N3 87.32(7) 3_565 . ?
N1 Fe1 N3 92.68(7) 3_565 3_565 ?
N1 Fe1 N3 87.32(7) . 3_565 ?
N2 Fe1 N2 180.0 3_565 . ?
N3 Fe1 N2 75.09(6) . . ?
N3 Fe1 N2 104.92(6) . 3_565 ?
N3 Fe1 N2 75.09(6) 3_565 3_565 ?
N3 Fe1 N2 104.91(6) 3_565 . ?
N3 Fe1 N3 180.0 . 3_565 ?
N8 Fe2 N8 180.0 3_566 . ?
N8 Fe2 N9 89.99(6) 3_566 . ?
N8 Fe2 N9 89.99(6) . 3_566 ?
N8 Fe2 N9 90.01(6) 3_566 3_566 ?
N8 Fe2 N9 90.01(6) . . ?
N8 Fe2 N10 87.93(6) 3_566 3_566 ?
N8 Fe2 N10 92.07(6) 3_566 . ?
N8 Fe2 N10 87.92(6) . . ?
N8 Fe2 N10 92.07(6) . 3_566 ?
N9 Fe2 N9 180.00(8) . 3_566 ?
N10 Fe2 N9 103.70(6) . 3_566 ?
N10 Fe2 N9 76.30(6) . . ?
N10 Fe2 N9 76.30(6) 3_566 3_566 ?
N10 Fe2 N9 103.70(6) 3_566 . ?
N10 Fe2 N10 180.00(7) 3_566 . ?
C1 N1 Fe1 167.24(17) . . ?
C2 N2 Fe1 125.45(13) . . ?
C2 N2 C6 118.23(17) . . ?
C6 N2 Fe1 116.31(12) . . ?
N4 N3 Fe1 134.47(12) . . ?
C7 N3 Fe1 114.71(12) . . ?
C7 N3 N4 108.89(15) . . ?
C8 N4 N3 106.46(16) . . ?
C7 N5 N6 125.07(16) . . ?
C7 N5 C8 105.93(15) . . ?
C8 N5 N6 129.00(16) . . ?
N5 N6 H6A 104.4(16) . . ?
N5 N6 H6B 103.6(16) . . ?
H6A N6 H6B 108(2) . . ?
C14 N8 Fe2 174.91(18) . . ?
C15 N9 Fe2 125.02(14) . . ?
C15 N9 C19 118.26(17) . . ?
C19 N9 Fe2 116.70(12) . . ?
N11 N10 Fe2 137.37(12) . . ?
C20 N10 Fe2 113.91(12) . . ?
C20 N10 N11 108.59(15) . . ?
C21 N11 N10 106.77(15) . . ?
C20 N12 N13 124.15(16) . . ?
C20 N12 C21 106.05(15) . . ?
C21 N12 N13 129.78(16) . . ?
N12 N13 H13A 106.7(16) . . ?
N12 N13 H13B 107.3(16) . . ?
H13A N13 H13B 96(2) . . ?
C22 N14 C23 116.54(19) . . ?
N1 C1 S1 178.53(19) . . ?
N2 C2 H2 118.5 . . ?
N2 C2 C3 123.00(19) . . ?
C3 C2 H2 118.5 . . ?
C2 C3 H3 120.8 . . ?
C4 C3 C2 118.4(2) . . ?
C4 C3 H3 120.8 . . ?
C3 C4 H4 120.2 . . ?
C3 C4 C5 119.5(2) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 H5 120.5 . . ?
C6 C5 C4 118.9(2) . . ?
C6 C5 H5 120.5 . . ?
N2 C6 C5 121.93(18) . . ?
N2 C6 C7 112.19(16) . . ?
C5 C6 C7 125.87(18) . . ?
N3 C7 N5 108.65(16) . . ?
N3 C7 C6 120.87(16) . . ?
N5 C7 C6 130.44(17) . . ?
N4 C8 N5 110.06(16) . . ?
N4 C8 C9 124.05(18) . . ?
N5 C8 C9 125.85(18) . . ?
N8 C14 S2 175.1(3) . . ?
N8 C14 S2A 166.9(4) . . ?
N9 C15 H15 118.7 . . ?
N9 C15 C16 122.6(2) . . ?
C16 C15 H15 118.7 . . ?
C15 C16 H16 120.5 . . ?
C17 C16 C15 118.9(2) . . ?
C17 C16 H16 120.5 . . ?
C16 C17 H17 120.2 . . ?
C16 C17 C18 119.6(2) . . ?
C18 C17 H17 120.2 . . ?
C17 C18 H18 120.8 . . ?
C17 C18 C19 118.5(2) . . ?
C19 C18 H18 120.8 . . ?
N9 C19 C18 122.09(18) . . ?
N9 C19 C20 111.91(16) . . ?
C18 C19 C20 126.01(19) . . ?
N10 C20 N12 108.92(16) . . ?
N10 C20 C19 120.92(17) . . ?
N12 C20 C19 130.14(17) . . ?
N11 C21 N12 109.66(16) . . ?
N11 C21 C22 123.91(17) . . ?
N12 C21 C22 126.41(17) . . ?
N14 C22 C21 117.35(17) . . ?
N14 C22 C26 123.32(19) . . ?
C26 C22 C21 119.33(18) . . ?
N14 C23 H23 118.1 . . ?
N14 C23 C24 123.9(2) . . ?
C24 C23 H23 118.1 . . ?
C23 C24 H24 120.7 . . ?
C23 C24 C25 118.7(2) . . ?
C25 C24 H24 120.7 . . ?
C24 C25 H25 120.6 . . ?
C26 C25 C24 118.8(2) . . ?
C26 C25 H25 120.6 . . ?
C22 C26 H26 120.6 . . ?
C25 C26 C22 118.7(2) . . ?
C25 C26 H26 120.6 . . ?
C10 N7 C9 116.9(2) . . ?
N7 C9 C8 115.76(19) . . ?
N7 C9 C13 124.07(19) . . ?
C13 C9 C8 120.15(19) . . ?
C9 C13 H13 121.2 . . ?
C9 C13 C12 117.6(2) . . ?
C12 C13 H13 121.2 . . ?
C13 C12 H12 120.5 . . ?
C11 C12 C13 118.9(3) . . ?
C11 C12 H12 120.5 . . ?
N7 C10 H10 118.4 . . ?
N7 C10 C11 123.2(2) . . ?
C11 C10 H10 118.4 . . ?
C12 C11 H11 120.3 . . ?
C10 C11 C12 119.4(2) . . ?
C10 C11 H11 120.3 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N6 H6B N7 0.878(13) 2.134(19) 2.861(3) 140(2) . yes
N13 H13B N14 0.869(13) 2.25(2) 2.869(3) 128(2) . yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N2 C2 C3 -178.11(15) . . . . ?
Fe1 N2 C6 C5 179.05(16) . . . . ?
Fe1 N2 C6 C7 -1.7(2) . . . . ?
Fe1 N3 N4 C8 163.38(14) . . . . ?
Fe1 N3 C7 N5 -167.62(12) . . . . ?
Fe1 N3 C7 C6 10.4(2) . . . . ?
Fe2 N9 C15 C16 177.28(15) . . . . ?
Fe2 N9 C19 C18 -177.73(15) . . . . ?
Fe2 N9 C19 C20 2.2(2) . . . . ?
Fe2 N10 N11 C21 -175.27(15) . . . . ?
Fe2 N10 C20 N12 176.13(11) . . . . ?
Fe2 N10 C20 C19 -5.3(2) . . . . ?
N2 C2 C3 C4 -0.5(3) . . . . ?
N2 C6 C7 N3 -5.7(3) . . . . ?
N2 C6 C7 N5 171.75(19) . . . . ?
N3 N4 C8 N5 0.0(2) . . . . ?
N3 N4 C8 C9 -177.84(18) . . . . ?
N4 N3 C7 N5 -1.1(2) . . . . ?
N4 N3 C7 C6 176.87(17) . . . . ?
N4 C8 C9 N7 158.38(19) . . . . ?
N4 C8 C9 C13 -20.2(3) . . . . ?
N5 C8 C9 N7 -19.2(3) . . . . ?
N5 C8 C9 C13 162.3(2) . . . . ?
N6 N5 C7 N3 -178.86(17) . . . . ?
N6 N5 C7 C6 3.4(3) . . . . ?
N6 N5 C8 N4 179.26(18) . . . . ?
N6 N5 C8 C9 -2.9(3) . . . . ?
N9 C15 C16 C17 0.8(3) . . . . ?
N9 C19 C20 N10 2.1(3) . . . . ?
N9 C19 C20 N12 -179.63(18) . . . . ?
N10 N11 C21 N12 0.3(2) . . . . ?
N10 N11 C21 C22 -178.50(17) . . . . ?
N11 N10 C20 N12 -0.4(2) . . . . ?
N11 N10 C20 C19 178.17(16) . . . . ?
N11 C21 C22 N14 -174.97(18) . . . . ?
N11 C21 C22 C26 5.3(3) . . . . ?
N12 C21 C22 N14 6.5(3) . . . . ?
N12 C21 C22 C26 -173.25(19) . . . . ?
N13 N12 C20 N10 179.11(17) . . . . ?
N13 N12 C20 C19 0.7(3) . . . . ?
N13 N12 C21 N11 -178.95(18) . . . . ?
N13 N12 C21 C22 -0.2(3) . . . . ?
N14 C22 C26 C25 -2.9(3) . . . . ?
N14 C23 C24 C25 -2.4(4) . . . . ?
C2 N2 C6 C5 0.3(3) . . . . ?
C2 N2 C6 C7 179.50(16) . . . . ?
C2 C3 C4 C5 -0.3(3) . . . . ?
C3 C4 C5 C6 1.0(4) . . . . ?
C4 C5 C6 N2 -1.1(3) . . . . ?
C4 C5 C6 C7 179.8(2) . . . . ?
C5 C6 C7 N3 173.4(2) . . . . ?
C5 C6 C7 N5 -9.1(3) . . . . ?
C6 N2 C2 C3 0.5(3) . . . . ?
C7 N3 N4 C8 0.7(2) . . . . ?
C7 N5 C8 N4 -0.7(2) . . . . ?
C7 N5 C8 C9 177.13(19) . . . . ?
C8 N5 C7 N3 1.1(2) . . . . ?
C8 N5 C7 C6 -176.62(19) . . . . ?
C8 C9 C13 C12 177.8(2) . . . . ?
C15 N9 C19 C18 0.8(3) . . . . ?
C15 N9 C19 C20 -179.25(17) . . . . ?
C15 C16 C17 C18 -0.1(3) . . . . ?
C16 C17 C18 C19 -0.2(3) . . . . ?
C17 C18 C19 N9 -0.2(3) . . . . ?
C17 C18 C19 C20 179.9(2) . . . . ?
C18 C19 C20 N10 -177.99(19) . . . . ?
C18 C19 C20 N12 0.3(3) . . . . ?
C19 N9 C15 C16 -1.2(3) . . . . ?
C20 N10 N11 C21 0.1(2) . . . . ?
C20 N12 C21 N11 -0.5(2) . . . . ?
C20 N12 C21 C22 178.21(18) . . . . ?
C21 N12 C20 N10 0.6(2) . . . . ?
C21 N12 C20 C19 -177.84(19) . . . . ?
C21 C22 C26 C25 176.81(19) . . . . ?
C22 N14 C23 C24 0.6(3) . . . . ?
C23 N14 C22 C21 -177.67(19) . . . . ?
C23 N14 C22 C26 2.0(3) . . . . ?
C23 C24 C25 C26 1.4(3) . . . . ?
C24 C25 C26 C22 1.0(3) . . . . ?
N7 C9 C13 C12 -0.6(3) . . . . ?
N7 C10 C11 C12 -0.6(4) . . . . ?
C9 N7 C10 C11 0.9(3) . . . . ?
C9 C13 C12 C11 0.8(4) . . . . ?
C13 C12 C11 C10 -0.3(4) . . . . ?
C10 N7 C9 C8 -178.76(19) . . . . ?
C10 N7 C9 C13 -0.3(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_D_300K
_database_code_depnum_ccdc_archive 'CCDC 2086329'
loop_
_audit_author_name
_audit_author_address
'Hazel Sparkes'
;University of Bristol
United Kingdom
;
_audit_update_record             
;
2021-05-27 deposited with the CCDC.	2021-07-12 downloaded from the CCDC.
;
_audit_creation_date             2020-01-21
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C13 H10 Fe0.5 N7 S)'
_chemical_formula_sum            'C26 H20 Fe N14 S2'
_chemical_formula_weight         648.53
_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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.8097(3)
_cell_length_b                   15.9326(4)
_cell_length_c                   17.4617(5)
_cell_angle_alpha                90
_cell_angle_beta                 106.8470(10)
_cell_angle_gamma                90
_cell_volume                     2878.30(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9524
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      28.21
_cell_measurement_theta_min      2.35
_shelx_estimated_absorpt_T_max   0.894
_shelx_estimated_absorpt_T_min   0.763
_exptl_absorpt_coefficient_mu    0.714
_exptl_absorpt_correction_T_max  0.8943
_exptl_absorpt_correction_T_min  0.7632
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2008/1 (Bruker,2008) was used for absorption correction.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_av_unetI/netI     0.0298
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            23130
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         1.766
_diffrn_ambient_temperature      300(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker SMART CCD 1K area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 1K area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4479
_reflns_number_total             5880
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.195
_refine_diff_density_min         -0.276
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         5880
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0340
_refine_ls_restrained_S_all      1.019
_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)+(0.0362P)²+0.9120P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0792
_refine_ls_wR_factor_ref         0.0864
_refine_special_details          
;
Occupancies of disordered atoms were refined with their sum set to equal 1.  
Restraints and constraints were applied to maintain sensible thermal and 
geometric parameters.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2. Restrained distances
 S2A-C14 \\sim S2-C14
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(S2) = Uanis(S2A)
4. Others
 Sof(S2A)=1-FVAR(1)
 Sof(S2)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C10(H10), C11(H11), C12(H12), C13(H13),
 C15(H15), C16(H16), C17(H17), C18(H18), C23(H23), C24(H24), C25(H25), C26(H26)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.000000 0.500000 0.000000 0.03711(11) Uani 1 2 d S . P . .
Fe2 Fe 0.000000 0.500000 0.500000 0.03744(11) Uani 1 2 d S . P . .
S1 S -0.16726(6) 0.43193(4) 0.22338(3) 0.05291(15) Uani 1 1 d . . . . .
S2 S 0.44013(16) 0.5561(3) 0.67149(13) 0.0707(6) Uani 0.772(9) 1 d D . P A 1
N1 N -0.05369(19) 0.46354(12) 0.10238(11) 0.0556(5) Uani 1 1 d . . . . .
N2 N 0.13136(16) 0.59757(10) 0.07094(9) 0.0397(4) Uani 1 1 d . . . . .
N3 N 0.18575(16) 0.43980(10) 0.04192(10) 0.0438(4) Uani 1 1 d . . . . .
N4 N 0.23535(16) 0.36509(11) 0.02512(10) 0.0470(4) Uani 1 1 d . . . . .
N5 N 0.39501(15) 0.44974(11) 0.08471(10) 0.0421(4) Uani 1 1 d . . . . .
N6 N 0.51998(19) 0.48385(14) 0.12033(15) 0.0611(6) Uani 1 1 d . . . . .
H6A H 0.533(3) 0.4693(17) 0.1704(16) 0.073 Uiso 1 1 d . U . . .
H6B H 0.568(3) 0.4528(17) 0.0989(15) 0.073 Uiso 1 1 d . U . . .
N7 N 0.57232(19) 0.33269(14) 0.04677(12) 0.0630(5) Uani 1 1 d . . . . .
N8 N 0.19118(19) 0.52576(13) 0.57366(11) 0.0554(5) Uani 1 1 d . . . . .
N9 N 0.01626(16) 0.60185(10) 0.41978(10) 0.0406(4) Uani 1 1 d . . . . .
N10 N 0.08444(16) 0.44169(10) 0.41570(9) 0.0408(4) Uani 1 1 d . . . . .
N11 N 0.12714(17) 0.36334(10) 0.40277(10) 0.0430(4) Uani 1 1 d . . . . .
N12 N 0.17196(15) 0.45262(10) 0.31888(9) 0.0378(4) Uani 1 1 d . . . . .
N13 N 0.2137(2) 0.48948(14) 0.25699(13) 0.0562(5) Uani 1 1 d . . . . .
H13A H 0.280(3) 0.4671(17) 0.2572(15) 0.067 Uiso 1 1 d . U . . .
H13B H 0.160(3) 0.4723(16) 0.2125(15) 0.067 Uiso 1 1 d . U . . .
N14 N 0.29190(18) 0.31801(12) 0.25435(11) 0.0524(5) Uani 1 1 d . . . . .
C1 C -0.1021(2) 0.45022(12) 0.15220(12) 0.0417(5) Uani 1 1 d . . . . .
C2 C 0.0960(2) 0.67442(13) 0.08712(13) 0.0478(5) Uani 1 1 d . . . . .
H2 H 0.008987 0.688852 0.068865 0.057 Uiso 1 1 calc R U . . .
C3 C 0.1821(3) 0.73306(14) 0.12944(15) 0.0586(6) Uani 1 1 d . . . . .
H3 H 0.154303 0.786178 0.139128 0.070 Uiso 1 1 calc R U . . .
C4 C 0.3097(3) 0.71147(16) 0.15695(17) 0.0695(7) Uani 1 1 d . . . . .
H4 H 0.370002 0.749973 0.185781 0.083 Uiso 1 1 calc R U . . .
C5 C 0.3487(2) 0.63210(15) 0.14174(15) 0.0606(6) Uani 1 1 d . . . . .
H5 H 0.435041 0.616382 0.160677 0.073 Uiso 1 1 calc R U . . .
C6 C 0.25765(19) 0.57686(12) 0.09819(12) 0.0400(5) Uani 1 1 d . . . . .
C7 C 0.28203(19) 0.49066(12) 0.07665(11) 0.0392(4) Uani 1 1 d . . . . .
C8 C 0.3620(2) 0.37196(13) 0.05129(12) 0.0435(5) Uani 1 1 d . . . . .
C9 C 0.4526(2) 0.30655(15) 0.04265(12) 0.0493(5) Uani 1 1 d . . . . .
C10 C 0.6558(3) 0.2749(2) 0.03711(17) 0.0800(9) Uani 1 1 d . . . . .
H10 H 0.739655 0.291544 0.040427 0.096 Uiso 1 1 calc R U . . .
C11 C 0.6233(3) 0.1919(2) 0.02248(17) 0.0885(10) Uani 1 1 d . . . . .
H11 H 0.683981 0.153711 0.015221 0.106 Uiso 1 1 calc R U . . .
C12 C 0.5006(3) 0.1657(2) 0.01865(17) 0.0865(10) Uani 1 1 d . . . . .
H12 H 0.477168 0.109662 0.009171 0.104 Uiso 1 1 calc R U . . .
C13 C 0.4123(3) 0.22453(16) 0.02919(15) 0.0664(7) Uani 1 1 d . . . . .
H13 H 0.328494 0.209009 0.027221 0.080 Uiso 1 1 calc R U . . .
C14 C 0.2952(2) 0.53468(14) 0.61347(13) 0.0481(5) Uani 1 1 d D . . . .
C15 C -0.0240(2) 0.68026(12) 0.42400(13) 0.0479(5) Uani 1 1 d . . . . .
H15 H -0.064647 0.693017 0.462760 0.057 Uiso 1 1 calc R U . . .
C16 C -0.0084(2) 0.74323(13) 0.37380(14) 0.0541(6) Uani 1 1 d . . . . .
H16 H -0.037319 0.797410 0.378537 0.065 Uiso 1 1 calc R U . . .
C17 C 0.0512(2) 0.72394(14) 0.31654(15) 0.0575(6) Uani 1 1 d . . . . .
H17 H 0.063607 0.765432 0.282034 0.069 Uiso 1 1 calc R U . . .
C18 C 0.0927(2) 0.64299(13) 0.31005(13) 0.0510(5) Uani 1 1 d . . . . .
H18 H 0.132233 0.629021 0.271058 0.061 Uiso 1 1 calc R U . . .
C19 C 0.07385(19) 0.58315(12) 0.36310(11) 0.0383(4) Uani 1 1 d . . . . .
C20 C 0.11139(19) 0.49465(11) 0.36476(11) 0.0370(4) Uani 1 1 d . . . . .
C21 C 0.17992(19) 0.37072(12) 0.34385(11) 0.0379(4) Uani 1 1 d . . . . .
C22 C 0.23482(19) 0.30040(12) 0.31060(11) 0.0404(5) Uani 1 1 d . . . . .
C23 C 0.3377(3) 0.25200(17) 0.22294(15) 0.0683(7) Uani 1 1 d . . . . .
H23 H 0.379163 0.262644 0.184125 0.082 Uiso 1 1 calc R U . . .
C24 C 0.3274(2) 0.17067(17) 0.24418(15) 0.0655(7) Uani 1 1 d . . . . .
H24 H 0.358126 0.127265 0.219071 0.079 Uiso 1 1 calc R U . . .
C25 C 0.2710(3) 0.15418(15) 0.30317(16) 0.0660(7) Uani 1 1 d . . . . .
H25 H 0.264236 0.099342 0.319761 0.079 Uiso 1 1 calc R U . . .
C26 C 0.2245(2) 0.21985(14) 0.33757(14) 0.0534(6) Uani 1 1 d . . . . .
H26 H 0.186652 0.210345 0.378318 0.064 Uiso 1 1 calc R U . . .
S2A S 0.4521(5) 0.5240(6) 0.6587(4) 0.0707(6) Uani 0.228(9) 1 d D . P A 2


_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 2.1146(18) . ?
Fe1 N1 2.1146(18) 3_565 ?
Fe1 N2 2.2244(16) 3_565 ?
Fe1 N2 2.2243(16) . ?
Fe1 N3 2.1530(16) 3_565 ?
Fe1 N3 2.1530(16) . ?
Fe2 N8 2.134(2) 3_566 ?
Fe2 N8 2.134(2) . ?
Fe2 N9 2.1838(16) . ?
Fe2 N9 2.1839(16) 3_566 ?
Fe2 N10 2.1546(15) . ?
Fe2 N10 2.1546(15) 3_566 ?
S1 C1 1.623(2) . ?
S2 C14 1.636(3) . ?
N1 C1 1.157(3) . ?
N2 C2 1.337(2) . ?
N2 C6 1.350(2) . ?
N3 N4 1.372(2) . ?
N3 C7 1.320(2) . ?
N4 C8 1.317(3) . ?
N5 N6 1.421(2) . ?
N5 C7 1.355(2) . ?
N5 C8 1.372(3) . ?
N6 H6A 0.88(3) . ?
N6 H6B 0.88(3) . ?
N7 C9 1.341(3) . ?
N7 C10 1.334(3) . ?
N8 C14 1.147(3) . ?
N9 C15 1.332(2) . ?
N9 C19 1.347(2) . ?
N10 N11 1.372(2) . ?
N10 C20 1.318(2) . ?
N11 C21 1.318(2) . ?
N12 N13 1.414(2) . ?
N12 C20 1.350(2) . ?
N12 C21 1.370(2) . ?
N13 H13A 0.80(2) . ?
N13 H13B 0.87(2) . ?
N14 C22 1.332(3) . ?
N14 C23 1.345(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.374(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.366(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.383(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.374(3) . ?
C6 C7 1.468(3) . ?
C8 C9 1.467(3) . ?
C9 C13 1.376(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.373(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.374(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.387(4) . ?
C13 H13 0.9300 . ?
C14 S2A 1.659(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.375(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.372(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.381(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.385(3) . ?
C19 C20 1.465(3) . ?
C21 C22 1.464(3) . ?
C22 C26 1.383(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.361(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.366(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.372(3) . ?
C26 H26 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Fe1 N1 180.0 . 3_565 ?
N1 Fe1 N2 89.51(7) 3_565 . ?
N1 Fe1 N2 89.51(7) . 3_565 ?
N1 Fe1 N2 90.49(7) . . ?
N1 Fe1 N2 90.49(7) 3_565 3_565 ?
N1 Fe1 N3 92.73(7) . . ?
N1 Fe1 N3 92.73(7) 3_565 3_565 ?
N1 Fe1 N3 87.27(7) . 3_565 ?
N1 Fe1 N3 87.27(7) 3_565 . ?
N2 Fe1 N2 180.0 . 3_565 ?
N3 Fe1 N2 105.07(6) . 3_565 ?
N3 Fe1 N2 74.93(6) . . ?
N3 Fe1 N2 105.07(6) 3_565 . ?
N3 Fe1 N2 74.93(6) 3_565 3_565 ?
N3 Fe1 N3 180.0 . 3_565 ?
N8 Fe2 N8 180.0 3_566 . ?
N8 Fe2 N9 89.99(7) . . ?
N8 Fe2 N9 89.99(7) 3_566 3_566 ?
N8 Fe2 N9 90.01(7) . 3_566 ?
N8 Fe2 N9 90.01(7) 3_566 . ?
N8 Fe2 N10 91.91(7) . 3_566 ?
N8 Fe2 N10 88.09(7) . . ?
N8 Fe2 N10 91.91(7) 3_566 . ?
N8 Fe2 N10 88.09(7) 3_566 3_566 ?
N9 Fe2 N9 180.0 . 3_566 ?
N10 Fe2 N9 75.72(6) 3_566 3_566 ?
N10 Fe2 N9 104.28(6) . 3_566 ?
N10 Fe2 N9 104.28(6) 3_566 . ?
N10 Fe2 N9 75.72(6) . . ?
N10 Fe2 N10 180.0 3_566 . ?
C1 N1 Fe1 168.68(19) . . ?
C2 N2 Fe1 125.60(14) . . ?
C2 N2 C6 118.12(18) . . ?
C6 N2 Fe1 116.27(12) . . ?
N4 N3 Fe1 134.24(13) . . ?
C7 N3 Fe1 114.60(13) . . ?
C7 N3 N4 109.02(16) . . ?
C8 N4 N3 106.58(16) . . ?
C7 N5 N6 125.11(17) . . ?
C7 N5 C8 105.97(16) . . ?
C8 N5 N6 128.92(17) . . ?
N5 N6 H6A 100.9(18) . . ?
N5 N6 H6B 101.7(18) . . ?
H6A N6 H6B 110(3) . . ?
C10 N7 C9 117.2(2) . . ?
C14 N8 Fe2 176.0(2) . . ?
C15 N9 Fe2 124.97(14) . . ?
C15 N9 C19 118.44(17) . . ?
C19 N9 Fe2 116.57(12) . . ?
N11 N10 Fe2 137.22(12) . . ?
C20 N10 Fe2 113.90(12) . . ?
C20 N10 N11 108.71(15) . . ?
C21 N11 N10 106.83(15) . . ?
C20 N12 N13 124.37(16) . . ?
C20 N12 C21 106.26(15) . . ?
C21 N12 N13 129.35(17) . . ?
N12 N13 H13A 107.1(19) . . ?
N12 N13 H13B 106.1(18) . . ?
H13A N13 H13B 103(3) . . ?
C22 N14 C23 116.1(2) . . ?
N1 C1 S1 178.9(2) . . ?
N2 C2 H2 118.5 . . ?
N2 C2 C3 123.1(2) . . ?
C3 C2 H2 118.5 . . ?
C2 C3 H3 120.8 . . ?
C4 C3 C2 118.4(2) . . ?
C4 C3 H3 120.8 . . ?
C3 C4 H4 120.1 . . ?
C3 C4 C5 119.7(2) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 120.6 . . ?
C6 C5 C4 118.9(2) . . ?
C6 C5 H5 120.6 . . ?
N2 C6 C5 121.83(19) . . ?
N2 C6 C7 112.13(17) . . ?
C5 C6 C7 126.04(19) . . ?
N3 C7 N5 108.62(17) . . ?
N3 C7 C6 121.06(17) . . ?
N5 C7 C6 130.30(18) . . ?
N4 C8 N5 109.78(17) . . ?
N4 C8 C9 124.28(19) . . ?
N5 C8 C9 125.90(19) . . ?
N7 C9 C8 115.9(2) . . ?
N7 C9 C13 123.8(2) . . ?
C13 C9 C8 120.3(2) . . ?
N7 C10 H10 118.6 . . ?
N7 C10 C11 122.9(3) . . ?
C11 C10 H10 118.6 . . ?
C10 C11 H11 120.2 . . ?
C10 C11 C12 119.5(3) . . ?
C12 C11 H11 120.2 . . ?
C11 C12 H12 120.7 . . ?
C11 C12 C13 118.7(3) . . ?
C13 C12 H12 120.7 . . ?
C9 C13 C12 117.9(3) . . ?
C9 C13 H13 121.0 . . ?
C12 C13 H13 121.0 . . ?
N8 C14 S2 174.8(3) . . ?
N8 C14 S2A 164.4(4) . . ?
N9 C15 H15 118.4 . . ?
N9 C15 C16 123.1(2) . . ?
C16 C15 H15 118.4 . . ?
C15 C16 H16 120.9 . . ?
C17 C16 C15 118.1(2) . . ?
C17 C16 H16 120.9 . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 120.1(2) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 120.8 . . ?
C17 C18 C19 118.3(2) . . ?
C19 C18 H18 120.8 . . ?
N9 C19 C18 121.88(18) . . ?
N9 C19 C20 112.51(16) . . ?
C18 C19 C20 125.61(19) . . ?
N10 C20 N12 108.83(16) . . ?
N10 C20 C19 121.01(17) . . ?
N12 C20 C19 130.15(17) . . ?
N11 C21 N12 109.37(16) . . ?
N11 C21 C22 123.91(17) . . ?
N12 C21 C22 126.70(17) . . ?
N14 C22 C21 117.29(18) . . ?
N14 C22 C26 123.16(19) . . ?
C26 C22 C21 119.54(18) . . ?
N14 C23 H23 117.8 . . ?
N14 C23 C24 124.4(2) . . ?
C24 C23 H23 117.8 . . ?
C23 C24 H24 120.7 . . ?
C23 C24 C25 118.6(2) . . ?
C25 C24 H24 120.7 . . ?
C24 C25 H25 120.5 . . ?
C24 C25 C26 118.9(2) . . ?
C26 C25 H25 120.5 . . ?
C22 C26 H26 120.6 . . ?
C25 C26 C22 118.8(2) . . ?
C25 C26 H26 120.6 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N6 H6A S2 0.88(3) 2.72(3) 3.591(3) 173(2) 3_666 yes
N6 H6B S1 0.88(3) 3.07(3) 3.439(2) 107.8(19) 1_655 yes
N6 H6B N7 0.88(3) 2.12(3) 2.862(3) 141(2) . yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N2 C2 C3 -178.09(16) . . . . ?
Fe1 N2 C6 C5 179.07(17) . . . . ?
Fe1 N2 C6 C7 -1.8(2) . . . . ?
Fe1 N3 N4 C8 162.71(15) . . . . ?
Fe1 N3 C7 N5 -167.20(12) . . . . ?
Fe1 N3 C7 C6 11.4(2) . . . . ?
Fe2 N9 C15 C16 177.93(16) . . . . ?
Fe2 N9 C19 C18 -178.35(16) . . . . ?
Fe2 N9 C19 C20 2.0(2) . . . . ?
Fe2 N10 N11 C21 -174.51(15) . . . . ?
Fe2 N10 C20 N12 175.64(12) . . . . ?
Fe2 N10 C20 C19 -5.5(2) . . . . ?
N2 C2 C3 C4 -0.7(4) . . . . ?
N2 C6 C7 N3 -6.4(3) . . . . ?
N2 C6 C7 N5 171.83(19) . . . . ?
N3 N4 C8 N5 0.0(2) . . . . ?
N3 N4 C8 C9 -177.86(19) . . . . ?
N4 N3 C7 N5 -1.4(2) . . . . ?
N4 N3 C7 C6 177.22(17) . . . . ?
N4 C8 C9 N7 157.9(2) . . . . ?
N4 C8 C9 C13 -20.5(3) . . . . ?
N5 C8 C9 N7 -19.6(3) . . . . ?
N5 C8 C9 C13 161.9(2) . . . . ?
N6 N5 C7 N3 -179.26(19) . . . . ?
N6 N5 C7 C6 2.3(3) . . . . ?
N6 N5 C8 N4 179.8(2) . . . . ?
N6 N5 C8 C9 -2.3(3) . . . . ?
N7 C9 C13 C12 -0.5(4) . . . . ?
N7 C10 C11 C12 -1.1(5) . . . . ?
N9 C15 C16 C17 0.3(3) . . . . ?
N9 C19 C20 N10 2.4(3) . . . . ?
N9 C19 C20 N12 -179.07(19) . . . . ?
N10 N11 C21 N12 0.1(2) . . . . ?
N10 N11 C21 C22 -178.57(17) . . . . ?
N11 N10 C20 N12 -0.4(2) . . . . ?
N11 N10 C20 C19 178.38(17) . . . . ?
N11 C21 C22 N14 -176.08(19) . . . . ?
N11 C21 C22 C26 4.6(3) . . . . ?
N12 C21 C22 N14 5.5(3) . . . . ?
N12 C21 C22 C26 -173.9(2) . . . . ?
N13 N12 C20 N10 179.19(18) . . . . ?
N13 N12 C20 C19 0.5(3) . . . . ?
N13 N12 C21 N11 -179.0(2) . . . . ?
N13 N12 C21 C22 -0.3(3) . . . . ?
N14 C22 C26 C25 -2.3(3) . . . . ?
N14 C23 C24 C25 -2.4(4) . . . . ?
C2 N2 C6 C5 0.3(3) . . . . ?
C2 N2 C6 C7 179.49(17) . . . . ?
C2 C3 C4 C5 0.0(4) . . . . ?
C3 C4 C5 C6 0.8(4) . . . . ?
C4 C5 C6 N2 -1.0(4) . . . . ?
C4 C5 C6 C7 180.0(2) . . . . ?
C5 C6 C7 N3 172.7(2) . . . . ?
C5 C6 C7 N5 -9.0(4) . . . . ?
C6 N2 C2 C3 0.5(3) . . . . ?
C7 N3 N4 C8 0.8(2) . . . . ?
C7 N5 C8 N4 -0.9(2) . . . . ?
C7 N5 C8 C9 177.00(19) . . . . ?
C8 N5 C7 N3 1.4(2) . . . . ?
C8 N5 C7 C6 -177.1(2) . . . . ?
C8 C9 C13 C12 177.8(2) . . . . ?
C9 N7 C10 C11 0.8(4) . . . . ?
C10 N7 C9 C8 -178.4(2) . . . . ?
C10 N7 C9 C13 0.0(3) . . . . ?
C10 C11 C12 C13 0.5(4) . . . . ?
C11 C12 C13 C9 0.3(4) . . . . ?
C15 N9 C19 C18 0.4(3) . . . . ?
C15 N9 C19 C20 -179.20(17) . . . . ?
C15 C16 C17 C18 0.5(4) . . . . ?
C16 C17 C18 C19 -0.8(4) . . . . ?
C17 C18 C19 N9 0.3(3) . . . . ?
C17 C18 C19 C20 179.9(2) . . . . ?
C18 C19 C20 N10 -177.2(2) . . . . ?
C18 C19 C20 N12 1.3(3) . . . . ?
C19 N9 C15 C16 -0.7(3) . . . . ?
C20 N10 N11 C21 0.2(2) . . . . ?
C20 N12 C21 N11 -0.4(2) . . . . ?
C20 N12 C21 C22 178.26(19) . . . . ?
C21 N12 C20 N10 0.5(2) . . . . ?
C21 N12 C20 C19 -178.2(2) . . . . ?
C21 C22 C26 C25 177.0(2) . . . . ?
C22 N14 C23 C24 1.0(4) . . . . ?
C23 N14 C22 C21 -177.9(2) . . . . ?
C23 N14 C22 C26 1.4(3) . . . . ?
C23 C24 C25 C26 1.4(4) . . . . ?
C24 C25 C26 C22 0.8(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_D_175K
_database_code_depnum_ccdc_archive 'CCDC 2086333'
loop_
_audit_author_name
_audit_author_address
'Hazel Sparkes'
;University of Bristol
United Kingdom
;
_audit_update_record             
;
2021-05-27 deposited with the CCDC.	2021-07-12 downloaded from the CCDC.
;
_audit_creation_date             2020-01-22
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C13 H10 Fe0.5 N7 S)'
_chemical_formula_sum            'C26 H20 Fe N14 S2'
_chemical_formula_weight         648.53
_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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.7833(3)
_cell_length_b                   15.8575(5)
_cell_length_c                   17.2623(5)
_cell_angle_alpha                90
_cell_angle_beta                 106.9690(10)
_cell_angle_gamma                90
_cell_volume                     2823.27(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9004
_cell_measurement_temperature    175(2)
_cell_measurement_theta_max      28.26
_cell_measurement_theta_min      2.36
_shelx_estimated_absorpt_T_max   0.892
_shelx_estimated_absorpt_T_min   0.759
_exptl_absorpt_coefficient_mu    0.728
_exptl_absorpt_correction_T_max  0.8666
_exptl_absorpt_correction_T_min  0.5374
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2006/1 (Bruker,2006) was used for absorption correction.
R(int) was 0.0594 before and 0.0275 after correction.
The Ratio of minimum to maximum transmission is 0.6201.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_av_unetI/netI     0.0326
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16896
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.367
_diffrn_reflns_theta_min         1.781
_diffrn_ambient_temperature      175(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker SMART CCD 1K area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 1K area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           40.0
_diffrn_source_power             2.0
_diffrn_source_target            Mo
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4680
_reflns_number_total             5775
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.298
_refine_diff_density_min         -0.332
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         5775
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0315
_refine_ls_restrained_S_all      1.021
_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)+(0.0311P)²+1.3511P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0732
_refine_ls_wR_factor_ref         0.0787
_refine_special_details          
;
Occupancies of disordered atoms were refined with their sum set to equal 1.  
Restraints and constraints were applied to maintain sensible thermal and 
geometric parameters.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2. Restrained distances
 S2-C14 \\sim S2A-C14
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(S2) = Uanis(S2A)
4. Others
 Sof(S2A)=1-FVAR(1)
 Sof(S2)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C15(H15), C16(H16), C17(H17), C18(H18),
 C23(H23), C24(H24), C25(H25), C26(H26), C13(H13), C12(H12), C10(H10), C11(H11)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.000000 0.500000 0.000000 0.02137(9) Uani 1 2 d S . P . .
Fe2 Fe 0.000000 0.500000 0.500000 0.02147(9) Uani 1 2 d S . P . .
S1 S -0.16827(5) 0.43179(3) 0.22593(3) 0.03118(12) Uani 1 1 d . . . . .
S2 S 0.44001(16) 0.5545(3) 0.67036(11) 0.0441(5) Uani 0.793(11) 1 d D . P A 1
N1 N -0.05094(17) 0.46229(11) 0.10435(10) 0.0329(4) Uani 1 1 d . . . . .
N2 N 0.13040(14) 0.59844(9) 0.07130(9) 0.0237(3) Uani 1 1 d . . . . .
N3 N 0.18711(14) 0.44072(9) 0.04103(10) 0.0265(3) Uani 1 1 d . . . . .
N4 N 0.23737(15) 0.36598(10) 0.02367(10) 0.0283(4) Uani 1 1 d . . . . .
N5 N 0.39720(14) 0.45135(10) 0.08466(9) 0.0250(3) Uani 1 1 d . . . . .
N6 N 0.52232(16) 0.48567(11) 0.12132(12) 0.0353(4) Uani 1 1 d . . . . .
H6A H 0.575(2) 0.4536(15) 0.1011(14) 0.042 Uiso 1 1 d . U . . .
H6B H 0.537(2) 0.4719(15) 0.1736(15) 0.042 Uiso 1 1 d . U . . .
N8 N 0.18696(17) 0.52624(11) 0.57294(10) 0.0328(4) Uani 1 1 d . . . . .
N9 N 0.01268(15) 0.60150(9) 0.42204(10) 0.0281(4) Uani 1 1 d . . . . .
N10 N 0.08417(15) 0.44311(9) 0.41742(9) 0.0262(3) Uani 1 1 d . . . . .
N11 N 0.12746(15) 0.36441(10) 0.40433(9) 0.0275(3) Uani 1 1 d . . . . .
N12 N 0.17152(14) 0.45436(9) 0.31890(9) 0.0250(3) Uani 1 1 d . . . . .
N13 N 0.21223(19) 0.49223(12) 0.25636(12) 0.0370(4) Uani 1 1 d . . . . .
H13A H 0.156(2) 0.4767(15) 0.2104(15) 0.044 Uiso 1 1 d . U . . .
H13B H 0.273(2) 0.4643(15) 0.2513(14) 0.044 Uiso 1 1 d . U . . .
N14 N 0.29425(16) 0.32024(11) 0.25403(10) 0.0334(4) Uani 1 1 d . . . . .
C1 C -0.10138(18) 0.44938(11) 0.15450(11) 0.0249(4) Uani 1 1 d . . . . .
C2 C 0.09376(19) 0.67545(12) 0.08759(12) 0.0282(4) Uani 1 1 d . . . . .
H2 H 0.004439 0.689800 0.068726 0.034 Uiso 1 1 calc R U . . .
C3 C 0.1806(2) 0.73519(13) 0.13082(13) 0.0349(5) Uani 1 1 d . . . . .
H3 H 0.151461 0.789388 0.141243 0.042 Uiso 1 1 calc R U . . .
C4 C 0.3097(2) 0.71415(14) 0.15826(14) 0.0415(5) Uani 1 1 d . . . . .
H4 H 0.371244 0.754107 0.187625 0.050 Uiso 1 1 calc R U . . .
C5 C 0.3498(2) 0.63448(13) 0.14294(13) 0.0357(5) Uani 1 1 d . . . . .
H5 H 0.438462 0.618677 0.162446 0.043 Uiso 1 1 calc R U . . .
C6 C 0.25791(17) 0.57841(11) 0.09862(11) 0.0240(4) Uani 1 1 d . . . . .
C7 C 0.28349(17) 0.49204(11) 0.07672(11) 0.0235(4) Uani 1 1 d . . . . .
C8 C 0.36452(18) 0.37346(12) 0.05035(11) 0.0267(4) Uani 1 1 d . . . . .
C14 C 0.2926(2) 0.53483(12) 0.61296(12) 0.0302(4) Uani 1 1 d D . . . .
C15 C -0.03007(19) 0.67988(12) 0.42683(13) 0.0346(5) Uani 1 1 d . . . . .
H15 H -0.072800 0.691836 0.466542 0.042 Uiso 1 1 calc R U . . .
C16 C -0.0147(2) 0.74428(12) 0.37643(14) 0.0400(5) Uani 1 1 d . . . . .
H16 H -0.045368 0.799479 0.381880 0.048 Uiso 1 1 calc R U . . .
C17 C 0.0455(2) 0.72700(13) 0.31846(14) 0.0416(6) Uani 1 1 d . . . . .
H17 H 0.057032 0.770302 0.283149 0.050 Uiso 1 1 calc R U . . .
C18 C 0.0896(2) 0.64615(13) 0.31161(13) 0.0355(5) Uani 1 1 d . . . . .
H18 H 0.131326 0.632992 0.271675 0.043 Uiso 1 1 calc R U . . .
C19 C 0.07127(18) 0.58489(11) 0.36443(11) 0.0266(4) Uani 1 1 d . . . . .
C20 C 0.11060(17) 0.49626(11) 0.36571(11) 0.0246(4) Uani 1 1 d . . . . .
C21 C 0.17996(18) 0.37213(11) 0.34436(11) 0.0258(4) Uani 1 1 d . . . . .
C22 C 0.23572(18) 0.30185(12) 0.31063(11) 0.0268(4) Uani 1 1 d . . . . .
C23 C 0.3406(2) 0.25469(15) 0.22180(14) 0.0424(5) Uani 1 1 d . . . . .
H23 H 0.384288 0.266242 0.182498 0.051 Uiso 1 1 calc R U . . .
C24 C 0.3288(2) 0.17192(14) 0.24213(13) 0.0406(5) Uani 1 1 d . . . . .
H24 H 0.359928 0.127677 0.215710 0.049 Uiso 1 1 calc R U . . .
C25 C 0.2706(2) 0.15441(14) 0.30184(14) 0.0408(5) Uani 1 1 d . . . . .
H25 H 0.262907 0.097943 0.318242 0.049 Uiso 1 1 calc R U . . .
C26 C 0.22403(19) 0.22036(13) 0.33706(13) 0.0337(5) Uani 1 1 d . . . . .
H26 H 0.184573 0.210305 0.378726 0.040 Uiso 1 1 calc R U . . .
N7 N 0.57658(16) 0.33487(12) 0.04622(10) 0.0363(4) Uani 1 1 d . . . . .
C9 C 0.45651(19) 0.30828(13) 0.04147(11) 0.0298(4) Uani 1 1 d . . . . .
C13 C 0.4163(2) 0.22526(14) 0.02750(13) 0.0403(5) Uani 1 1 d . . . . .
H13 H 0.330636 0.208931 0.025342 0.048 Uiso 1 1 calc R U . . .
C12 C 0.5055(3) 0.16682(16) 0.01677(15) 0.0525(7) Uani 1 1 d . . . . .
H12 H 0.481734 0.109302 0.006449 0.063 Uiso 1 1 calc R U . . .
C10 C 0.6604(2) 0.27672(16) 0.03650(13) 0.0454(6) Uani 1 1 d . . . . .
H10 H 0.746299 0.294019 0.040307 0.054 Uiso 1 1 calc R U . . .
C11 C 0.6288(2) 0.19332(17) 0.02129(14) 0.0516(7) Uani 1 1 d . . . . .
H11 H 0.691418 0.154360 0.013975 0.062 Uiso 1 1 calc R U . . .
S2A S 0.4509(5) 0.5272(7) 0.6614(4) 0.0441(5) Uani 0.207(11) 1 d D . P A 2


_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 2.1170(16) 3_565 ?
Fe1 N1 2.1170(16) . ?
Fe1 N2 2.2178(15) 3_565 ?
Fe1 N2 2.2179(15) . ?
Fe1 N3 2.1500(15) . ?
Fe1 N3 2.1500(15) 3_565 ?
Fe2 N8 2.0836(18) 3_566 ?
Fe2 N8 2.0836(18) . ?
Fe2 N9 2.1278(16) . ?
Fe2 N9 2.1278(16) 3_566 ?
Fe2 N10 2.1036(15) . ?
Fe2 N10 2.1036(15) 3_566 ?
S1 C1 1.6241(19) . ?
S2 C14 1.639(2) . ?
N1 C1 1.167(2) . ?
N2 C2 1.338(2) . ?
N2 C6 1.355(2) . ?
N3 N4 1.372(2) . ?
N3 C7 1.322(2) . ?
N4 C8 1.318(2) . ?
N5 N6 1.421(2) . ?
N5 C7 1.357(2) . ?
N5 C8 1.371(2) . ?
N6 H6A 0.91(2) . ?
N6 H6B 0.90(2) . ?
N8 C14 1.155(3) . ?
N9 C15 1.336(2) . ?
N9 C19 1.351(2) . ?
N10 N11 1.374(2) . ?
N10 C20 1.318(2) . ?
N11 C21 1.323(2) . ?
N12 N13 1.413(2) . ?
N12 C20 1.355(2) . ?
N12 C21 1.370(2) . ?
N13 H13A 0.88(2) . ?
N13 H13B 0.81(2) . ?
N14 C22 1.341(2) . ?
N14 C23 1.342(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.387(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.375(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.386(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.384(3) . ?
C6 C7 1.468(2) . ?
C8 C9 1.471(3) . ?
C14 S2A 1.672(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.383(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.370(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.384(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.385(3) . ?
C19 C20 1.466(2) . ?
C21 C22 1.465(3) . ?
C22 C26 1.388(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.374(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.382(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.376(3) . ?
C26 H26 0.9500 . ?
N7 C9 1.341(3) . ?
N7 C10 1.335(3) . ?
C9 C13 1.385(3) . ?
C13 H13 0.9500 . ?
C13 C12 1.386(3) . ?
C12 H12 0.9500 . ?
C12 C11 1.375(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.372(4) . ?
C11 H11 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Fe1 N1 180.0 3_565 . ?
N1 Fe1 N2 90.38(6) . . ?
N1 Fe1 N2 90.38(6) 3_565 3_565 ?
N1 Fe1 N2 89.62(6) 3_565 . ?
N1 Fe1 N2 89.62(6) . 3_565 ?
N1 Fe1 N3 87.26(6) 3_565 . ?
N1 Fe1 N3 92.74(6) . . ?
N1 Fe1 N3 87.26(6) . 3_565 ?
N1 Fe1 N3 92.74(6) 3_565 3_565 ?
N2 Fe1 N2 180.0 3_565 . ?
N3 Fe1 N2 75.10(5) . . ?
N3 Fe1 N2 104.90(5) . 3_565 ?
N3 Fe1 N2 75.10(5) 3_565 3_565 ?
N3 Fe1 N2 104.90(5) 3_565 . ?
N3 Fe1 N3 180.0 . 3_565 ?
N8 Fe2 N8 180.0 3_566 . ?
N8 Fe2 N9 90.10(6) 3_566 3_566 ?
N8 Fe2 N9 90.10(6) . . ?
N8 Fe2 N9 89.90(6) 3_566 . ?
N8 Fe2 N9 89.90(6) . 3_566 ?
N8 Fe2 N10 92.15(6) 3_566 . ?
N8 Fe2 N10 87.85(6) 3_566 3_566 ?
N8 Fe2 N10 92.15(6) . 3_566 ?
N8 Fe2 N10 87.85(6) . . ?
N9 Fe2 N9 180.0 3_566 . ?
N10 Fe2 N9 102.96(6) 3_566 . ?
N10 Fe2 N9 77.04(6) 3_566 3_566 ?
N10 Fe2 N9 77.04(6) . . ?
N10 Fe2 N9 102.96(6) . 3_566 ?
N10 Fe2 N10 180.0 . 3_566 ?
C1 N1 Fe1 166.80(16) . . ?
C2 N2 Fe1 125.49(13) . . ?
C2 N2 C6 118.21(16) . . ?
C6 N2 Fe1 116.29(11) . . ?
N4 N3 Fe1 134.28(12) . . ?
C7 N3 Fe1 114.76(12) . . ?
C7 N3 N4 109.06(14) . . ?
C8 N4 N3 106.43(15) . . ?
C7 N5 N6 125.14(15) . . ?
C7 N5 C8 105.91(15) . . ?
C8 N5 N6 128.95(15) . . ?
N5 N6 H6A 103.7(15) . . ?
N5 N6 H6B 102.9(15) . . ?
H6A N6 H6B 108(2) . . ?
C14 N8 Fe2 175.16(17) . . ?
C15 N9 Fe2 125.26(14) . . ?
C15 N9 C19 118.09(17) . . ?
C19 N9 Fe2 116.64(12) . . ?
N11 N10 Fe2 137.35(12) . . ?
C20 N10 Fe2 113.95(12) . . ?
C20 N10 N11 108.57(15) . . ?
C21 N11 N10 106.75(14) . . ?
C20 N12 N13 124.06(16) . . ?
C20 N12 C21 105.89(15) . . ?
C21 N12 N13 130.03(16) . . ?
N12 N13 H13A 106.4(16) . . ?
N12 N13 H13B 106.8(17) . . ?
H13A N13 H13B 97(2) . . ?
C22 N14 C23 116.41(18) . . ?
N1 C1 S1 178.63(18) . . ?
N2 C2 H2 118.6 . . ?
N2 C2 C3 122.83(18) . . ?
C3 C2 H2 118.6 . . ?
C2 C3 H3 120.8 . . ?
C4 C3 C2 118.45(19) . . ?
C4 C3 H3 120.8 . . ?
C3 C4 H4 120.1 . . ?
C3 C4 C5 119.78(19) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 120.7 . . ?
C6 C5 C4 118.58(19) . . ?
C6 C5 H5 120.7 . . ?
N2 C6 C5 122.14(17) . . ?
N2 C6 C7 112.14(15) . . ?
C5 C6 C7 125.71(17) . . ?
N3 C7 N5 108.59(15) . . ?
N3 C7 C6 120.86(16) . . ?
N5 C7 C6 130.53(16) . . ?
N4 C8 N5 110.01(15) . . ?
N4 C8 C9 124.37(17) . . ?
N5 C8 C9 125.59(17) . . ?
N8 C14 S2 175.7(3) . . ?
N8 C14 S2A 167.3(4) . . ?
N9 C15 H15 118.6 . . ?
N9 C15 C16 122.8(2) . . ?
C16 C15 H15 118.6 . . ?
C15 C16 H16 120.6 . . ?
C17 C16 C15 118.76(19) . . ?
C17 C16 H16 120.6 . . ?
C16 C17 H17 120.2 . . ?
C16 C17 C18 119.7(2) . . ?
C18 C17 H17 120.2 . . ?
C17 C18 H18 120.8 . . ?
C17 C18 C19 118.4(2) . . ?
C19 C18 H18 120.8 . . ?
N9 C19 C18 122.35(18) . . ?
N9 C19 C20 111.78(16) . . ?
C18 C19 C20 125.87(18) . . ?
N10 C20 N12 109.18(16) . . ?
N10 C20 C19 120.30(17) . . ?
N12 C20 C19 130.50(16) . . ?
N11 C21 N12 109.60(16) . . ?
N11 C21 C22 124.03(17) . . ?
N12 C21 C22 126.36(17) . . ?
N14 C22 C21 117.33(17) . . ?
N14 C22 C26 123.31(18) . . ?
C26 C22 C21 119.36(17) . . ?
N14 C23 H23 118.0 . . ?
N14 C23 C24 124.1(2) . . ?
C24 C23 H23 118.0 . . ?
C23 C24 H24 120.7 . . ?
C23 C24 C25 118.6(2) . . ?
C25 C24 H24 120.7 . . ?
C24 C25 H25 120.6 . . ?
C26 C25 C24 118.7(2) . . ?
C26 C25 H25 120.6 . . ?
C22 C26 H26 120.6 . . ?
C25 C26 C22 118.8(2) . . ?
C25 C26 H26 120.6 . . ?
C10 N7 C9 116.9(2) . . ?
N7 C9 C8 116.16(18) . . ?
N7 C9 C13 123.83(18) . . ?
C13 C9 C8 119.99(18) . . ?
C9 C13 H13 121.1 . . ?
C9 C13 C12 117.7(2) . . ?
C12 C13 H13 121.1 . . ?
C13 C12 H12 120.5 . . ?
C11 C12 C13 119.0(2) . . ?
C11 C12 H12 120.5 . . ?
N7 C10 H10 118.3 . . ?
N7 C10 C11 123.4(2) . . ?
C11 C10 H10 118.3 . . ?
C12 C11 H11 120.4 . . ?
C10 C11 C12 119.1(2) . . ?
C10 C11 H11 120.4 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N6 H6A S1 0.91(2) 2.99(2) 3.4068(18) 110.0(16) 1_655 yes
N6 H6A N7 0.91(2) 2.11(2) 2.861(3) 139.4(19) . yes
N6 H6B S2 0.90(2) 2.67(2) 3.557(3) 173(2) 3_666 yes
N13 H13B N14 0.81(2) 2.30(2) 2.871(3) 128(2) . yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N2 C2 C3 -178.26(14) . . . . ?
Fe1 N2 C6 C5 179.17(15) . . . . ?
Fe1 N2 C6 C7 -1.77(19) . . . . ?
Fe1 N3 N4 C8 163.61(14) . . . . ?
Fe1 N3 C7 N5 -167.85(11) . . . . ?
Fe1 N3 C7 C6 10.4(2) . . . . ?
Fe2 N9 C15 C16 177.41(15) . . . . ?
Fe2 N9 C19 C18 -177.82(15) . . . . ?
Fe2 N9 C19 C20 2.4(2) . . . . ?
Fe2 N10 N11 C21 -175.32(14) . . . . ?
Fe2 N10 C20 N12 176.21(11) . . . . ?
Fe2 N10 C20 C19 -5.2(2) . . . . ?
N2 C2 C3 C4 -0.2(3) . . . . ?
N2 C6 C7 N3 -5.7(2) . . . . ?
N2 C6 C7 N5 172.08(18) . . . . ?
N3 N4 C8 N5 0.1(2) . . . . ?
N3 N4 C8 C9 -177.86(17) . . . . ?
N4 N3 C7 N5 -1.2(2) . . . . ?
N4 N3 C7 C6 177.02(16) . . . . ?
N4 C8 C9 N7 158.20(18) . . . . ?
N4 C8 C9 C13 -20.6(3) . . . . ?
N5 C8 C9 N7 -19.5(3) . . . . ?
N5 C8 C9 C13 161.73(19) . . . . ?
N6 N5 C7 N3 -179.02(17) . . . . ?
N6 N5 C7 C6 2.9(3) . . . . ?
N6 N5 C8 N4 179.45(18) . . . . ?
N6 N5 C8 C9 -2.6(3) . . . . ?
N9 C15 C16 C17 0.8(3) . . . . ?
N9 C19 C20 N10 1.9(2) . . . . ?
N9 C19 C20 N12 -179.85(18) . . . . ?
N10 N11 C21 N12 0.2(2) . . . . ?
N10 N11 C21 C22 -178.78(16) . . . . ?
N11 N10 C20 N12 -0.4(2) . . . . ?
N11 N10 C20 C19 178.12(16) . . . . ?
N11 C21 C22 N14 -175.12(17) . . . . ?
N11 C21 C22 C26 6.0(3) . . . . ?
N12 C21 C22 N14 6.1(3) . . . . ?
N12 C21 C22 C26 -172.82(18) . . . . ?
N13 N12 C20 N10 179.19(17) . . . . ?
N13 N12 C20 C19 0.8(3) . . . . ?
N13 N12 C21 N11 -178.99(18) . . . . ?
N13 N12 C21 C22 0.0(3) . . . . ?
N14 C22 C26 C25 -2.3(3) . . . . ?
N14 C23 C24 C25 -2.9(4) . . . . ?
C2 N2 C6 C5 0.6(3) . . . . ?
C2 N2 C6 C7 179.64(15) . . . . ?
C2 C3 C4 C5 -0.5(3) . . . . ?
C3 C4 C5 C6 1.3(3) . . . . ?
C4 C5 C6 N2 -1.3(3) . . . . ?
C4 C5 C6 C7 179.77(19) . . . . ?
C5 C6 C7 N3 173.28(19) . . . . ?
C5 C6 C7 N5 -8.9(3) . . . . ?
C6 N2 C2 C3 0.2(3) . . . . ?
C7 N3 N4 C8 0.7(2) . . . . ?
C7 N5 C8 N4 -0.9(2) . . . . ?
C7 N5 C8 C9 177.10(18) . . . . ?
C8 N5 C7 N3 1.3(2) . . . . ?
C8 N5 C7 C6 -176.76(18) . . . . ?
C8 C9 C13 C12 177.8(2) . . . . ?
C15 N9 C19 C18 0.9(3) . . . . ?
C15 N9 C19 C20 -178.96(16) . . . . ?
C15 C16 C17 C18 -0.1(3) . . . . ?
C16 C17 C18 C19 -0.2(3) . . . . ?
C17 C18 C19 N9 -0.2(3) . . . . ?
C17 C18 C19 C20 179.58(19) . . . . ?
C18 C19 C20 N10 -177.85(18) . . . . ?
C18 C19 C20 N12 0.4(3) . . . . ?
C19 N9 C15 C16 -1.1(3) . . . . ?
C20 N10 N11 C21 0.2(2) . . . . ?
C20 N12 C21 N11 -0.4(2) . . . . ?
C20 N12 C21 C22 178.49(17) . . . . ?
C21 N12 C20 N10 0.5(2) . . . . ?
C21 N12 C20 C19 -177.82(19) . . . . ?
C21 C22 C26 C25 176.54(18) . . . . ?
C22 N14 C23 C24 1.5(3) . . . . ?
C23 N14 C22 C21 -177.69(18) . . . . ?
C23 N14 C22 C26 1.2(3) . . . . ?
C23 C24 C25 C26 1.6(3) . . . . ?
C24 C25 C26 C22 0.8(3) . . . . ?
N7 C9 C13 C12 -0.9(3) . . . . ?
N7 C10 C11 C12 -1.0(4) . . . . ?
C9 N7 C10 C11 0.8(3) . . . . ?
C9 C13 C12 C11 0.7(3) . . . . ?
C13 C12 C11 C10 0.2(4) . . . . ?
C10 N7 C9 C8 -178.57(18) . . . . ?
C10 N7 C9 C13 0.2(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_D_100K
_database_code_depnum_ccdc_archive 'CCDC 2086336'
loop_
_audit_author_name
_audit_author_address
'Hazel Sparkes'
;University of Bristol
United Kingdom
;
_audit_update_record             
;
2021-05-27 deposited with the CCDC.	2021-07-12 downloaded from the CCDC.
;
_audit_creation_date             2020-01-22
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C13 H10 Fe0.5 N7 S)'
_chemical_formula_sum            'C26 H20 Fe N14 S2'
_chemical_formula_weight         648.53
_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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.8090(3)
_cell_length_b                   15.7339(5)
_cell_length_c                   17.0294(5)
_cell_angle_alpha                90
_cell_angle_beta                 107.6660(10)
_cell_angle_gamma                90
_cell_volume                     2759.57(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9196
_cell_measurement_temperature    100(20
_cell_measurement_theta_max      28.26
_cell_measurement_theta_min      2.36
_shelx_estimated_absorpt_T_max   0.890
_shelx_estimated_absorpt_T_min   0.755
_exptl_absorpt_coefficient_mu    0.745
_exptl_absorpt_correction_T_max  0.7449
_exptl_absorpt_correction_T_min  0.5372
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2006/1 (Bruker,2006) was used for absorption correction. R(int) was 
0.0503 before and 0.0318 after correction. The Ratio of minimum to maximum 
transmission is 0.7212. The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_av_unetI/netI     0.0223
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            31337
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         1.803
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker SMART CCD 1K area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 1K area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4971
_reflns_number_total             5646
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.326
_refine_diff_density_min         -0.385
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         5646
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0326
_refine_ls_R_factor_gt           0.0266
_refine_ls_restrained_S_all      1.024
_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)+(0.0273P)²+1.8964P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0636
_refine_ls_wR_factor_ref         0.0664
_refine_special_details          
;
Occupancies of disordered atoms were refined with their sum set to equal 1.  
Restraints and constraints were applied to maintain sensible thermal and 
geometric parameters.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2. Restrained distances
 S2-C14 \\sim S2A-C14
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(S2) = Uanis(S2A)
4. Others
 Sof(S2A)=1-FVAR(1)
 Sof(S2)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C15(H15), C16(H16), C17(H17), C18(H18),
 C23(H23), C24(H24), C25(H25), C26(H26), C13(H13), C12(H12), C10(H10), C11(H11)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.000000 0.500000 0.000000 0.01256(8) Uani 1 2 d S . P . .
Fe2 Fe 0.000000 0.500000 0.500000 0.01195(8) Uani 1 2 d S . P . .
S1 S -0.16886(4) 0.43303(3) 0.22717(2) 0.01803(9) Uani 1 1 d . . . . .
S2 S 0.43429(6) 0.54912(13) 0.66785(6) 0.0242(3) Uani 0.970(7) 1 d D . P A 1
N1 N -0.04582(13) 0.46073(9) 0.10661(9) 0.0198(3) Uani 1 1 d . . . . .
N2 N 0.13139(12) 0.59870(8) 0.07309(8) 0.0149(3) Uani 1 1 d . . . . .
N3 N 0.18801(13) 0.44081(8) 0.04010(8) 0.0159(3) Uani 1 1 d . . . . .
N4 N 0.23829(13) 0.36571(8) 0.02196(8) 0.0171(3) Uani 1 1 d . . . . .
N5 N 0.39900(12) 0.45208(8) 0.08412(8) 0.0160(3) Uani 1 1 d . . . . .
N6 N 0.52433(14) 0.48695(9) 0.12073(10) 0.0210(3) Uani 1 1 d . . . . .
H6A H 0.5440(19) 0.4751(13) 0.1741(13) 0.025 Uiso 1 1 d . U . . .
H6B H 0.5768(19) 0.4549(13) 0.1013(12) 0.025 Uiso 1 1 d . U . . .
N8 N 0.17572(13) 0.52391(8) 0.57097(8) 0.0155(3) Uani 1 1 d . . . . .
N9 N 0.00715(12) 0.60111(8) 0.43063(8) 0.0138(3) Uani 1 1 d . . . . .
N10 N 0.07954(12) 0.44696(8) 0.42141(8) 0.0137(3) Uani 1 1 d . . . . .
N11 N 0.12333(12) 0.36815(8) 0.40752(8) 0.0148(3) Uani 1 1 d . . . . .
N12 N 0.16888(12) 0.46066(8) 0.32329(8) 0.0139(3) Uani 1 1 d . . . . .
N13 N 0.21069(15) 0.50105(9) 0.26149(9) 0.0196(3) Uani 1 1 d . . . . .
H13A H 0.152(2) 0.4855(12) 0.2138(13) 0.023 Uiso 1 1 d . U . . .
H13B H 0.280(2) 0.4772(13) 0.2615(12) 0.023 Uiso 1 1 d . U . . .
N14 N 0.29441(13) 0.32766(9) 0.25770(8) 0.0184(3) Uani 1 1 d . . . . .
C1 C -0.09866(15) 0.44904(10) 0.15616(10) 0.0158(3) Uani 1 1 d . . . . .
C2 C 0.09458(16) 0.67549(10) 0.09129(10) 0.0167(3) Uani 1 1 d . . . . .
H2 H 0.004813 0.689333 0.072983 0.020 Uiso 1 1 calc R U . . .
C3 C 0.18167(17) 0.73599(10) 0.13576(11) 0.0211(4) Uani 1 1 d . . . . .
H3 H 0.152273 0.790053 0.147456 0.025 Uiso 1 1 calc R U . . .
C4 C 0.31202(17) 0.71546(11) 0.16249(11) 0.0245(4) Uani 1 1 d . . . . .
H4 H 0.373878 0.755620 0.192731 0.029 Uiso 1 1 calc R U . . .
C5 C 0.35212(16) 0.63580(11) 0.14490(11) 0.0217(4) Uani 1 1 d . . . . .
H5 H 0.441285 0.620402 0.163374 0.026 Uiso 1 1 calc R U . . .
C6 C 0.25933(15) 0.57923(10) 0.09983(9) 0.0154(3) Uani 1 1 d . . . . .
C7 C 0.28482(15) 0.49266(10) 0.07629(9) 0.0149(3) Uani 1 1 d . . . . .
C8 C 0.36575(15) 0.37359(10) 0.04906(9) 0.0160(3) Uani 1 1 d . . . . .
C14 C 0.28261(16) 0.53276(10) 0.61145(10) 0.0162(3) Uani 1 1 d D . . . .
C15 C -0.03906(15) 0.67890(10) 0.43748(10) 0.0161(3) Uani 1 1 d . . . . .
H15 H -0.082110 0.688028 0.477803 0.019 Uiso 1 1 calc R U . . .
C16 C -0.02674(15) 0.74681(10) 0.38814(10) 0.0169(3) Uani 1 1 d . . . . .
H16 H -0.060144 0.801192 0.395112 0.020 Uiso 1 1 calc R U . . .
C17 C 0.03495(15) 0.73409(10) 0.32866(10) 0.0170(3) Uani 1 1 d . . . . .
H17 H 0.045102 0.779716 0.294588 0.020 Uiso 1 1 calc R U . . .
C18 C 0.08169(15) 0.65364(10) 0.31961(10) 0.0164(3) Uani 1 1 d . . . . .
H18 H 0.123485 0.642965 0.278913 0.020 Uiso 1 1 calc R U . . .
C19 C 0.06598(14) 0.58940(10) 0.37125(9) 0.0137(3) Uani 1 1 d . . . . .
C20 C 0.10700(15) 0.50163(9) 0.37037(9) 0.0137(3) Uani 1 1 d . . . . .
C21 C 0.17660(14) 0.37732(10) 0.34766(9) 0.0144(3) Uani 1 1 d . . . . .
C22 C 0.23341(15) 0.30740(10) 0.31303(9) 0.0150(3) Uani 1 1 d . . . . .
C23 C 0.34176(17) 0.26282(11) 0.22459(10) 0.0222(4) Uani 1 1 d . . . . .
H23 H 0.387306 0.275835 0.186371 0.027 Uiso 1 1 calc R U . . .
C24 C 0.32861(16) 0.17824(11) 0.24245(10) 0.0220(4) Uani 1 1 d . . . . .
H24 H 0.360036 0.134540 0.215020 0.026 Uiso 1 1 calc R U . . .
C25 C 0.26843(16) 0.15878(11) 0.30139(11) 0.0220(4) Uani 1 1 d . . . . .
H25 H 0.260310 0.101419 0.316532 0.026 Uiso 1 1 calc R U . . .
C26 C 0.22053(15) 0.22419(10) 0.33767(10) 0.0195(3) Uani 1 1 d . . . . .
H26 H 0.179570 0.212774 0.378642 0.023 Uiso 1 1 calc R U . . .
N7 N 0.57668(13) 0.33430(9) 0.04382(8) 0.0214(3) Uani 1 1 d . . . . .
C9 C 0.45748(15) 0.30757(11) 0.04086(10) 0.0180(3) Uani 1 1 d . . . . .
C13 C 0.41744(17) 0.22327(11) 0.02910(11) 0.0250(4) Uani 1 1 d . . . . .
H13 H 0.332644 0.206990 0.028759 0.030 Uiso 1 1 calc R U . . .
C12 C 0.50540(19) 0.16357(13) 0.01787(12) 0.0322(4) Uani 1 1 d . . . . .
H12 H 0.481463 0.105469 0.008645 0.039 Uiso 1 1 calc R U . . .
C10 C 0.65990(18) 0.27522(13) 0.03434(11) 0.0280(4) Uani 1 1 d . . . . .
H10 H 0.745419 0.292565 0.037383 0.034 Uiso 1 1 calc R U . . .
C11 C 0.62829(18) 0.19036(13) 0.02037(11) 0.0320(5) Uani 1 1 d . . . . .
H11 H 0.690143 0.150959 0.012591 0.038 Uiso 1 1 calc R U . . .
S2A S 0.4410(10) 0.520(3) 0.6560(19) 0.0242(3) Uani 0.030(7) 1 d D . P A 2


_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 2.1140(14) . ?
Fe1 N1 2.1141(14) 3_565 ?
Fe1 N2 2.2148(13) . ?
Fe1 N2 2.2148(13) 3_565 ?
Fe1 N3 2.1497(13) . ?
Fe1 N3 2.1497(13) 3_565 ?
Fe2 N8 1.9536(13) 3_566 ?
Fe2 N8 1.9536(13) . ?
Fe2 N9 1.9969(13) . ?
Fe2 N9 1.9969(13) 3_566 ?
Fe2 N10 1.9812(13) . ?
Fe2 N10 1.9812(13) 3_566 ?
S1 C1 1.6305(16) . ?
S2 C14 1.6496(17) . ?
N1 C1 1.168(2) . ?
N2 C2 1.337(2) . ?
N2 C6 1.353(2) . ?
N3 N4 1.3743(18) . ?
N3 C7 1.322(2) . ?
N4 C8 1.319(2) . ?
N5 N6 1.4186(18) . ?
N5 C7 1.360(2) . ?
N5 C8 1.371(2) . ?
N6 H6A 0.89(2) . ?
N6 H6B 0.89(2) . ?
N8 C14 1.160(2) . ?
N9 C15 1.340(2) . ?
N9 C19 1.361(2) . ?
N10 N11 1.3731(18) . ?
N10 C20 1.319(2) . ?
N11 C21 1.322(2) . ?
N12 N13 1.4158(18) . ?
N12 C20 1.353(2) . ?
N12 C21 1.370(2) . ?
N13 H13A 0.90(2) . ?
N13 H13B 0.84(2) . ?
N14 C22 1.342(2) . ?
N14 C23 1.340(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.390(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.381(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.388(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.386(2) . ?
C6 C7 1.469(2) . ?
C8 C9 1.472(2) . ?
C14 S2A 1.661(10) . ?
C15 H15 0.9500 . ?
C15 C16 1.391(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.386(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.389(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.384(2) . ?
C19 C20 1.452(2) . ?
C21 C22 1.468(2) . ?
C22 C26 1.395(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.382(2) . ?
C24 H24 0.9500 . ?
C24 C25 1.386(2) . ?
C25 H25 0.9500 . ?
C25 C26 1.380(2) . ?
C26 H26 0.9500 . ?
N7 C9 1.342(2) . ?
N7 C10 1.337(2) . ?
C9 C13 1.391(2) . ?
C13 H13 0.9500 . ?
C13 C12 1.390(2) . ?
C12 H12 0.9500 . ?
C12 C11 1.382(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.381(3) . ?
C11 H11 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Fe1 N1 180.0 . 3_565 ?
N1 Fe1 N2 89.98(5) . . ?
N1 Fe1 N2 90.02(5) . 3_565 ?
N1 Fe1 N2 89.98(5) 3_565 3_565 ?
N1 Fe1 N2 90.02(5) 3_565 . ?
N1 Fe1 N3 92.63(5) . . ?
N1 Fe1 N3 92.63(5) 3_565 3_565 ?
N1 Fe1 N3 87.37(5) . 3_565 ?
N1 Fe1 N3 87.37(5) 3_565 . ?
N2 Fe1 N2 180.0 . 3_565 ?
N3 Fe1 N2 104.95(5) . 3_565 ?
N3 Fe1 N2 104.95(5) 3_565 . ?
N3 Fe1 N2 75.05(5) 3_565 3_565 ?
N3 Fe1 N2 75.05(5) . . ?
N3 Fe1 N3 180.00(7) . 3_565 ?
N8 Fe2 N8 180.00(7) 3_566 . ?
N8 Fe2 N9 90.44(5) 3_566 3_566 ?
N8 Fe2 N9 90.44(5) . . ?
N8 Fe2 N9 89.56(5) 3_566 . ?
N8 Fe2 N9 89.56(5) . 3_566 ?
N8 Fe2 N10 92.33(5) 3_566 . ?
N8 Fe2 N10 87.67(5) 3_566 3_566 ?
N8 Fe2 N10 92.33(5) . 3_566 ?
N8 Fe2 N10 87.67(5) . . ?
N9 Fe2 N9 180.0 3_566 . ?
N10 Fe2 N9 99.60(5) 3_566 . ?
N10 Fe2 N9 80.41(5) 3_566 3_566 ?
N10 Fe2 N9 80.41(5) . . ?
N10 Fe2 N9 99.59(5) . 3_566 ?
N10 Fe2 N10 180.00(6) . 3_566 ?
C1 N1 Fe1 163.69(13) . . ?
C2 N2 Fe1 125.35(11) . . ?
C2 N2 C6 118.17(14) . . ?
C6 N2 Fe1 116.48(10) . . ?
N4 N3 Fe1 134.52(10) . . ?
C7 N3 Fe1 114.76(10) . . ?
C7 N3 N4 108.92(12) . . ?
C8 N4 N3 106.42(13) . . ?
C7 N5 N6 125.37(13) . . ?
C7 N5 C8 105.67(13) . . ?
C8 N5 N6 128.97(13) . . ?
N5 N6 H6A 105.6(13) . . ?
N5 N6 H6B 104.3(13) . . ?
H6A N6 H6B 106.2(18) . . ?
C14 N8 Fe2 175.28(13) . . ?
C15 N9 Fe2 126.41(11) . . ?
C15 N9 C19 117.32(13) . . ?
C19 N9 Fe2 116.27(10) . . ?
N11 N10 Fe2 137.70(10) . . ?
C20 N10 Fe2 113.64(10) . . ?
C20 N10 N11 108.49(12) . . ?
C21 N11 N10 106.73(12) . . ?
C20 N12 N13 123.59(13) . . ?
C20 N12 C21 105.79(12) . . ?
C21 N12 N13 130.60(13) . . ?
N12 N13 H13A 104.6(13) . . ?
N12 N13 H13B 106.6(14) . . ?
H13A N13 H13B 105.3(18) . . ?
C23 N14 C22 116.51(14) . . ?
N1 C1 S1 178.53(15) . . ?
N2 C2 H2 118.5 . . ?
N2 C2 C3 123.01(15) . . ?
C3 C2 H2 118.5 . . ?
C2 C3 H3 120.9 . . ?
C4 C3 C2 118.28(15) . . ?
C4 C3 H3 120.9 . . ?
C3 C4 H4 120.2 . . ?
C3 C4 C5 119.61(16) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 H5 120.7 . . ?
C6 C5 C4 118.59(16) . . ?
C6 C5 H5 120.7 . . ?
N2 C6 C5 122.34(14) . . ?
N2 C6 C7 112.04(13) . . ?
C5 C6 C7 125.62(14) . . ?
N3 C7 N5 108.80(13) . . ?
N3 C7 C6 120.77(14) . . ?
N5 C7 C6 130.42(14) . . ?
N4 C8 N5 110.17(13) . . ?
N4 C8 C9 124.24(14) . . ?
N5 C8 C9 125.58(14) . . ?
N8 C14 S2 177.83(16) . . ?
N8 C14 S2A 164(2) . . ?
N9 C15 H15 118.6 . . ?
N9 C15 C16 122.85(15) . . ?
C16 C15 H15 118.6 . . ?
C15 C16 H16 120.5 . . ?
C17 C16 C15 119.10(15) . . ?
C17 C16 H16 120.5 . . ?
C16 C17 H17 120.5 . . ?
C16 C17 C18 118.99(14) . . ?
C18 C17 H17 120.5 . . ?
C17 C18 H18 120.8 . . ?
C19 C18 C17 118.45(15) . . ?
C19 C18 H18 120.8 . . ?
N9 C19 C18 123.28(14) . . ?
N9 C19 C20 110.46(13) . . ?
C18 C19 C20 126.26(14) . . ?
N10 C20 N12 109.28(13) . . ?
N10 C20 C19 118.88(14) . . ?
N12 C20 C19 131.81(14) . . ?
N11 C21 N12 109.70(13) . . ?
N11 C21 C22 124.14(14) . . ?
N12 C21 C22 126.16(14) . . ?
N14 C22 C21 117.29(14) . . ?
N14 C22 C26 123.32(15) . . ?
C26 C22 C21 119.38(14) . . ?
N14 C23 H23 117.9 . . ?
N14 C23 C24 124.24(16) . . ?
C24 C23 H23 117.9 . . ?
C23 C24 H24 120.8 . . ?
C23 C24 C25 118.31(15) . . ?
C25 C24 H24 120.8 . . ?
C24 C25 H25 120.6 . . ?
C26 C25 C24 118.82(16) . . ?
C26 C25 H25 120.6 . . ?
C22 C26 H26 120.6 . . ?
C25 C26 C22 118.70(15) . . ?
C25 C26 H26 120.6 . . ?
C10 N7 C9 116.82(16) . . ?
N7 C9 C8 116.24(15) . . ?
N7 C9 C13 123.90(15) . . ?
C13 C9 C8 119.85(15) . . ?
C9 C13 H13 121.0 . . ?
C12 C13 C9 117.92(17) . . ?
C12 C13 H13 121.0 . . ?
C13 C12 H12 120.6 . . ?
C11 C12 C13 118.73(18) . . ?
C11 C12 H12 120.6 . . ?
N7 C10 H10 118.2 . . ?
N7 C10 C11 123.56(17) . . ?
C11 C10 H10 118.2 . . ?
C12 C11 H11 120.5 . . ?
C10 C11 C12 119.05(17) . . ?
C10 C11 H11 120.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N6 H6A S2 0.89(2) 2.66(2) 3.5367(18) 170.7(17) 3_666 yes
N6 H6B S1 0.89(2) 2.948(19) 3.3697(15) 110.6(14) 1_655 yes
N6 H6B N7 0.89(2) 2.13(2) 2.873(2) 139.4(17) . yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N2 C2 C3 -178.34(12) . . . . ?
Fe1 N2 C6 C5 178.85(12) . . . . ?
Fe1 N2 C6 C7 -1.93(16) . . . . ?
Fe1 N3 N4 C8 164.30(12) . . . . ?
Fe1 N3 C7 N5 -168.39(10) . . . . ?
Fe1 N3 C7 C6 10.68(18) . . . . ?
Fe2 N9 C15 C16 178.02(11) . . . . ?
Fe2 N9 C19 C18 -178.29(12) . . . . ?
Fe2 N9 C19 C20 2.22(16) . . . . ?
Fe2 N10 N11 C21 -174.82(12) . . . . ?
Fe2 N10 C20 N12 175.75(9) . . . . ?
Fe2 N10 C20 C19 -6.00(18) . . . . ?
N2 C2 C3 C4 -0.2(3) . . . . ?
N2 C6 C7 N3 -5.8(2) . . . . ?
N2 C6 C7 N5 173.03(15) . . . . ?
N3 N4 C8 N5 -0.13(17) . . . . ?
N3 N4 C8 C9 -179.05(14) . . . . ?
N4 N3 C7 N5 -1.39(17) . . . . ?
N4 N3 C7 C6 177.68(13) . . . . ?
N4 C8 C9 N7 157.05(15) . . . . ?
N4 C8 C9 C13 -21.7(2) . . . . ?
N5 C8 C9 N7 -21.7(2) . . . . ?
N5 C8 C9 C13 159.56(16) . . . . ?
N6 N5 C7 N3 -179.37(14) . . . . ?
N6 N5 C7 C6 1.7(3) . . . . ?
N6 N5 C8 N4 179.98(15) . . . . ?
N6 N5 C8 C9 -1.1(3) . . . . ?
N9 C15 C16 C17 0.5(2) . . . . ?
N9 C19 C20 N10 2.5(2) . . . . ?
N9 C19 C20 N12 -179.68(15) . . . . ?
N10 N11 C21 N12 0.52(16) . . . . ?
N10 N11 C21 C22 -178.84(13) . . . . ?
N11 N10 C20 N12 -0.39(17) . . . . ?
N11 N10 C20 C19 177.86(13) . . . . ?
N11 C21 C22 N14 -174.10(14) . . . . ?
N11 C21 C22 C26 6.7(2) . . . . ?
N12 C21 C22 N14 6.7(2) . . . . ?
N12 C21 C22 C26 -172.52(15) . . . . ?
N13 N12 C20 N10 179.34(13) . . . . ?
N13 N12 C20 C19 1.4(3) . . . . ?
N13 N12 C21 N11 -179.27(15) . . . . ?
N13 N12 C21 C22 0.1(3) . . . . ?
N14 C22 C26 C25 -2.5(2) . . . . ?
N14 C23 C24 C25 -3.4(3) . . . . ?
C2 N2 C6 C5 0.0(2) . . . . ?
C2 N2 C6 C7 179.20(13) . . . . ?
C2 C3 C4 C5 -0.4(3) . . . . ?
C3 C4 C5 C6 0.7(3) . . . . ?
C4 C5 C6 N2 -0.6(3) . . . . ?
C4 C5 C6 C7 -179.67(16) . . . . ?
C5 C6 C7 N3 173.37(16) . . . . ?
C5 C6 C7 N5 -7.8(3) . . . . ?
C6 N2 C2 C3 0.4(2) . . . . ?
C7 N3 N4 C8 0.94(17) . . . . ?
C7 N5 C8 N4 -0.69(17) . . . . ?
C7 N5 C8 C9 178.21(15) . . . . ?
C8 N5 C7 N3 1.27(17) . . . . ?
C8 N5 C7 C6 -177.68(16) . . . . ?
C8 C9 C13 C12 177.10(16) . . . . ?
C15 N9 C19 C18 1.1(2) . . . . ?
C15 N9 C19 C20 -178.36(13) . . . . ?
C15 C16 C17 C18 0.5(2) . . . . ?
C16 C17 C18 C19 -0.7(2) . . . . ?
C17 C18 C19 N9 -0.1(2) . . . . ?
C17 C18 C19 C20 179.29(15) . . . . ?
C18 C19 C20 N10 -176.95(15) . . . . ?
C18 C19 C20 N12 0.8(3) . . . . ?
C19 N9 C15 C16 -1.3(2) . . . . ?
C20 N10 N11 C21 -0.09(16) . . . . ?
C20 N12 C21 N11 -0.75(17) . . . . ?
C20 N12 C21 C22 178.59(14) . . . . ?
C21 N12 C20 N10 0.69(17) . . . . ?
C21 N12 C20 C19 -177.26(16) . . . . ?
C21 C22 C26 C25 176.62(14) . . . . ?
C22 N14 C23 C24 1.6(2) . . . . ?
C23 N14 C22 C21 -177.75(14) . . . . ?
C23 N14 C22 C26 1.4(2) . . . . ?
C23 C24 C25 C26 2.1(2) . . . . ?
C24 C25 C26 C22 0.6(2) . . . . ?
N7 C9 C13 C12 -1.5(3) . . . . ?
N7 C10 C11 C12 -1.7(3) . . . . ?
C9 N7 C10 C11 1.3(3) . . . . ?
C9 C13 C12 C11 1.1(3) . . . . ?
C13 C12 C11 C10 0.3(3) . . . . ?
C10 N7 C9 C8 -178.35(14) . . . . ?
C10 N7 C9 C13 0.3(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_D_30K_LIESST
_database_code_depnum_ccdc_archive 'CCDC 2086340'
loop_
_audit_author_name
_audit_author_address
'Hazel Sparkes'
;University of Bristol
United Kingdom
;
_audit_update_record             
;
2021-05-27 deposited with the CCDC.	2021-07-12 downloaded from the CCDC.
;
_audit_creation_date             2020-01-22
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C13 H10 Fe0.5 N7 S)'
_chemical_formula_sum            'C26 H20 Fe N14 S2'
_chemical_formula_weight         648.53
_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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.7016(4)
_cell_length_b                   15.9017(6)
_cell_length_c                   17.1557(6)
_cell_angle_alpha                90
_cell_angle_beta                 106.0400(10)
_cell_angle_gamma                90
_cell_volume                     2805.79(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6410
_cell_measurement_temperature    30(2)
_cell_measurement_theta_max      28.26
_cell_measurement_theta_min      2.36
_shelx_estimated_absorpt_T_max   0.892
_shelx_estimated_absorpt_T_min   0.758
_exptl_absorpt_coefficient_mu    0.733
_exptl_absorpt_correction_T_max  0.8918
_exptl_absorpt_correction_T_min  0.7582
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2008/1 (Bruker,2008) was used for absorption correction.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_av_unetI/netI     0.0312
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            22558
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         1.779
_diffrn_ambient_temperature      30(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker SMART CCD 1K area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 1K area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4891
_reflns_number_total             5744
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v6.45A (Bruker, 2003)'
_computing_data_collection       'SMART v5.049 (Bruker, 1999)'
_computing_data_reduction        'SAINT v6.45A (Bruker, 2003)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.362
_refine_diff_density_min         -0.380
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         5744
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_gt           0.0293
_refine_ls_restrained_S_all      1.029
_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)+(0.0281P)²+2.0893P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0682
_refine_ls_wR_factor_ref         0.0719
_refine_special_details          'LIESST HS* structure'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C15(H15), C16(H16), C17(H17), C18(H18),
 C23(H23), C24(H24), C25(H25), C26(H26), C13(H13), C12(H12), C10(H10), C11(H11)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.000000 0.500000 0.000000 0.00849(9) Uani 1 2 d S . P . .
Fe2 Fe 0.000000 0.500000 0.500000 0.00870(9) Uani 1 2 d S . P . .
S1 S -0.17033(4) 0.42733(3) 0.22920(3) 0.01182(10) Uani 1 1 d . . . . .
S2 S 0.44945(4) 0.54821(3) 0.66565(3) 0.01961(11) Uani 1 1 d . . . . .
N1 N -0.05491(14) 0.46232(9) 0.10461(9) 0.0123(3) Uani 1 1 d . . . . .
N2 N 0.12788(14) 0.60003(9) 0.06974(8) 0.0097(3) Uani 1 1 d . . . . .
N3 N 0.18751(14) 0.44212(9) 0.04206(9) 0.0105(3) Uani 1 1 d . . . . .
N4 N 0.23962(14) 0.36779(9) 0.02483(9) 0.0108(3) Uani 1 1 d . . . . .
N5 N 0.39808(13) 0.45363(9) 0.08661(9) 0.0099(3) Uani 1 1 d . . . . .
N6 N 0.52239(14) 0.48786(10) 0.12472(10) 0.0129(3) Uani 1 1 d . . . . .
H6A H 0.5391(19) 0.4759(13) 0.1772(14) 0.016 Uiso 1 1 d . U . . .
H6B H 0.579(2) 0.4558(13) 0.1033(12) 0.016 Uiso 1 1 d . U . . .
N8 N 0.19039(14) 0.53147(9) 0.57238(9) 0.0129(3) Uani 1 1 d . . . . .
N9 N 0.01234(14) 0.59962(9) 0.41474(9) 0.0109(3) Uani 1 1 d . . . . .
N10 N 0.08948(14) 0.43990(9) 0.41667(9) 0.0102(3) Uani 1 1 d . . . . .
N11 N 0.13401(14) 0.36110(9) 0.40552(9) 0.0109(3) Uani 1 1 d . . . . .
N12 N 0.17238(14) 0.44759(9) 0.31419(8) 0.0098(3) Uani 1 1 d . . . . .
N13 N 0.20980(16) 0.48133(10) 0.24756(9) 0.0130(3) Uani 1 1 d . . . . .
H13A H 0.271(2) 0.4487(13) 0.2407(12) 0.016 Uiso 1 1 d . U . . .
H13B H 0.141(2) 0.4735(13) 0.2033(13) 0.016 Uiso 1 1 d . U . . .
N14 N 0.29939(14) 0.31224(9) 0.25228(9) 0.0124(3) Uani 1 1 d . . . . .
C1 C -0.10492(16) 0.44723(11) 0.15576(10) 0.0110(3) Uani 1 1 d . . . . .
C2 C 0.08988(17) 0.67759(11) 0.08334(10) 0.0115(4) Uani 1 1 d . . . . .
H2 H 0.000299 0.691423 0.063664 0.014 Uiso 1 1 calc R U . . .
C3 C 0.17526(18) 0.73875(11) 0.12486(10) 0.0127(4) Uani 1 1 d . . . . .
H3 H 0.145079 0.793357 0.132975 0.015 Uiso 1 1 calc R U . . .
C4 C 0.30532(18) 0.71809(11) 0.15406(11) 0.0139(4) Uani 1 1 d . . . . .
H4 H 0.366031 0.758558 0.182814 0.017 Uiso 1 1 calc R U . . .
C5 C 0.34676(17) 0.63780(11) 0.14113(10) 0.0125(4) Uani 1 1 d . . . . .
H5 H 0.435692 0.622460 0.161148 0.015 Uiso 1 1 calc R U . . .
C6 C 0.25565(16) 0.58050(11) 0.09841(10) 0.0102(3) Uani 1 1 d . . . . .
C7 C 0.28281(16) 0.49380(11) 0.07797(10) 0.0101(3) Uani 1 1 d . . . . .
C8 C 0.36686(17) 0.37569(11) 0.05206(10) 0.0105(3) Uani 1 1 d . . . . .
C14 C 0.29767(17) 0.53772(11) 0.61151(11) 0.0124(4) Uani 1 1 d . . . . .
C15 C -0.02947(17) 0.67829(11) 0.41760(11) 0.0126(4) Uani 1 1 d . . . . .
H15 H -0.073752 0.691905 0.456892 0.015 Uiso 1 1 calc R U . . .
C16 C -0.01113(17) 0.74109(11) 0.36572(11) 0.0138(4) Uani 1 1 d . . . . .
H16 H -0.041265 0.796679 0.369739 0.017 Uiso 1 1 calc R U . . .
C17 C 0.05230(17) 0.72071(11) 0.30784(11) 0.0136(4) Uani 1 1 d . . . . .
H17 H 0.066161 0.762444 0.271494 0.016 Uiso 1 1 calc R U . . .
C18 C 0.09540(17) 0.63901(11) 0.30333(11) 0.0129(4) Uani 1 1 d . . . . .
H18 H 0.138720 0.623832 0.263953 0.015 Uiso 1 1 calc R U . . .
C19 C 0.07361(16) 0.57998(11) 0.35783(10) 0.0108(3) Uani 1 1 d . . . . .
C20 C 0.11328(16) 0.49128(11) 0.36199(10) 0.0102(3) Uani 1 1 d . . . . .
C21 C 0.18326(16) 0.36674(11) 0.34278(10) 0.0103(3) Uani 1 1 d . . . . .
C22 C 0.23907(16) 0.29519(11) 0.30955(10) 0.0110(3) Uani 1 1 d . . . . .
C23 C 0.34466(17) 0.24604(11) 0.21967(11) 0.0146(4) Uani 1 1 d . . . . .
H23 H 0.388889 0.256581 0.179670 0.017 Uiso 1 1 calc R U . . .
C24 C 0.33053(17) 0.16338(12) 0.24103(11) 0.0143(4) Uani 1 1 d . . . . .
H24 H 0.361114 0.118538 0.214645 0.017 Uiso 1 1 calc R U . . .
C25 C 0.27083(17) 0.14725(11) 0.30174(11) 0.0139(4) Uani 1 1 d . . . . .
H25 H 0.261479 0.091233 0.318551 0.017 Uiso 1 1 calc R U . . .
C26 C 0.22521(16) 0.21435(11) 0.33728(11) 0.0124(4) Uani 1 1 d . . . . .
H26 H 0.185301 0.205499 0.379665 0.015 Uiso 1 1 calc R U . . .
N7 N 0.58246(14) 0.33849(9) 0.04999(9) 0.0119(3) Uani 1 1 d . . . . .
C9 C 0.46069(17) 0.31159(11) 0.04258(10) 0.0108(3) Uani 1 1 d . . . . .
C13 C 0.42070(17) 0.22849(11) 0.02569(11) 0.0127(4) Uani 1 1 d . . . . .
H13 H 0.333660 0.212095 0.021285 0.015 Uiso 1 1 calc R U . . .
C12 C 0.51191(18) 0.17034(12) 0.01550(11) 0.0147(4) Uani 1 1 d . . . . .
H12 H 0.488206 0.113266 0.003314 0.018 Uiso 1 1 calc R U . . .
C10 C 0.66860(17) 0.28113(12) 0.04072(10) 0.0135(4) Uani 1 1 d . . . . .
H10 H 0.755400 0.298843 0.046264 0.016 Uiso 1 1 calc R U . . .
C11 C 0.63806(17) 0.19716(12) 0.02344(11) 0.0147(4) Uani 1 1 d . . . . .
H11 H 0.702502 0.158687 0.017160 0.018 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 2.1231(14) 3_565 ?
Fe1 N1 2.1232(14) . ?
Fe1 N2 2.2203(14) 3_565 ?
Fe1 N2 2.2203(14) . ?
Fe1 N3 2.1434(14) 3_565 ?
Fe1 N3 2.1434(14) . ?
Fe2 N8 2.1320(15) . ?
Fe2 N8 2.1320(15) 3_566 ?
Fe2 N9 2.1848(14) . ?
Fe2 N9 2.1847(14) 3_566 ?
Fe2 N10 2.1519(14) . ?
Fe2 N10 2.1518(14) 3_566 ?
S1 C1 1.6324(18) . ?
S2 C14 1.6417(19) . ?
N1 C1 1.172(2) . ?
N2 C2 1.339(2) . ?
N2 C6 1.355(2) . ?
N3 N4 1.3735(19) . ?
N3 C7 1.322(2) . ?
N4 C8 1.318(2) . ?
N5 N6 1.419(2) . ?
N5 C7 1.360(2) . ?
N5 C8 1.375(2) . ?
N6 H6A 0.89(2) . ?
N6 H6B 0.94(2) . ?
N8 C14 1.163(2) . ?
N9 C15 1.334(2) . ?
N9 C19 1.354(2) . ?
N10 N11 1.373(2) . ?
N10 C20 1.321(2) . ?
N11 C21 1.326(2) . ?
N12 N13 1.417(2) . ?
N12 C20 1.357(2) . ?
N12 C21 1.369(2) . ?
N13 H13A 0.87(2) . ?
N13 H13B 0.91(2) . ?
N14 C22 1.344(2) . ?
N14 C23 1.344(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.389(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.382(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.389(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.387(2) . ?
C6 C7 1.471(2) . ?
C8 C9 1.471(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.387(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.387(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.388(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.389(2) . ?
C19 C20 1.469(2) . ?
C21 C22 1.471(2) . ?
C22 C26 1.393(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.384(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.388(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.383(2) . ?
C26 H26 0.9500 . ?
N7 C9 1.344(2) . ?
N7 C10 1.337(2) . ?
C9 C13 1.394(2) . ?
C13 H13 0.9500 . ?
C13 C12 1.390(2) . ?
C12 H12 0.9500 . ?
C12 C11 1.386(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.387(3) . ?
C11 H11 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Fe1 N1 180.00(7) 3_565 . ?
N1 Fe1 N2 88.85(5) . 3_565 ?
N1 Fe1 N2 88.85(5) 3_565 . ?
N1 Fe1 N2 91.15(5) 3_565 3_565 ?
N1 Fe1 N2 91.15(5) . . ?
N1 Fe1 N3 92.65(5) 3_565 3_565 ?
N1 Fe1 N3 87.35(5) 3_565 . ?
N1 Fe1 N3 87.35(5) . 3_565 ?
N1 Fe1 N3 92.65(5) . . ?
N2 Fe1 N2 180.00(5) 3_565 . ?
N3 Fe1 N2 104.72(5) 3_565 . ?
N3 Fe1 N2 75.28(5) 3_565 3_565 ?
N3 Fe1 N2 104.72(5) . 3_565 ?
N3 Fe1 N2 75.28(5) . . ?
N3 Fe1 N3 180.0 3_565 . ?
N8 Fe2 N8 180.0 . 3_566 ?
N8 Fe2 N9 90.29(5) . 3_566 ?
N8 Fe2 N9 90.30(5) 3_566 . ?
N8 Fe2 N9 89.71(5) 3_566 3_566 ?
N8 Fe2 N9 89.71(5) . . ?
N8 Fe2 N10 87.83(5) 3_566 3_566 ?
N8 Fe2 N10 87.83(5) . . ?
N8 Fe2 N10 92.17(5) 3_566 . ?
N8 Fe2 N10 92.17(5) . 3_566 ?
N9 Fe2 N9 180.0 3_566 . ?
N10 Fe2 N9 75.93(5) 3_566 3_566 ?
N10 Fe2 N9 104.07(5) . 3_566 ?
N10 Fe2 N9 104.07(5) 3_566 . ?
N10 Fe2 N9 75.93(5) . . ?
N10 Fe2 N10 180.0 3_566 . ?
C1 N1 Fe1 168.80(14) . . ?
C2 N2 Fe1 125.60(12) . . ?
C2 N2 C6 118.19(15) . . ?
C6 N2 Fe1 116.18(11) . . ?
N4 N3 Fe1 134.03(11) . . ?
C7 N3 Fe1 114.83(11) . . ?
C7 N3 N4 109.17(14) . . ?
C8 N4 N3 106.43(14) . . ?
C7 N5 N6 125.22(14) . . ?
C7 N5 C8 105.74(14) . . ?
C8 N5 N6 129.04(14) . . ?
N5 N6 H6A 106.6(13) . . ?
N5 N6 H6B 103.6(12) . . ?
H6A N6 H6B 108.1(18) . . ?
C14 N8 Fe2 171.22(15) . . ?
C15 N9 Fe2 124.92(12) . . ?
C15 N9 C19 118.48(15) . . ?
C19 N9 Fe2 116.50(11) . . ?
N11 N10 Fe2 137.16(11) . . ?
C20 N10 Fe2 113.93(11) . . ?
C20 N10 N11 108.86(14) . . ?
C21 N11 N10 106.41(14) . . ?
C20 N12 N13 125.19(14) . . ?
C20 N12 C21 105.78(14) . . ?
C21 N12 N13 129.01(14) . . ?
N12 N13 H13A 106.0(14) . . ?
N12 N13 H13B 106.0(13) . . ?
H13A N13 H13B 105.9(19) . . ?
C23 N14 C22 116.60(15) . . ?
N1 C1 S1 178.13(16) . . ?
N2 C2 H2 118.5 . . ?
N2 C2 C3 123.09(16) . . ?
C3 C2 H2 118.5 . . ?
C2 C3 H3 120.9 . . ?
C4 C3 C2 118.25(16) . . ?
C4 C3 H3 120.9 . . ?
C3 C4 H4 120.2 . . ?
C3 C4 C5 119.63(17) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 H5 120.7 . . ?
C6 C5 C4 118.64(16) . . ?
C6 C5 H5 120.7 . . ?
N2 C6 C5 122.20(16) . . ?
N2 C6 C7 111.97(15) . . ?
C5 C6 C7 125.82(16) . . ?
N3 C7 N5 108.57(15) . . ?
N3 C7 C6 121.05(15) . . ?
N5 C7 C6 130.31(15) . . ?
N4 C8 N5 110.06(15) . . ?
N4 C8 C9 124.39(16) . . ?
N5 C8 C9 125.48(15) . . ?
N8 C14 S2 178.83(18) . . ?
N9 C15 H15 118.6 . . ?
N9 C15 C16 122.90(16) . . ?
C16 C15 H15 118.6 . . ?
C15 C16 H16 120.8 . . ?
C15 C16 C17 118.36(16) . . ?
C17 C16 H16 120.8 . . ?
C16 C17 H17 120.2 . . ?
C16 C17 C18 119.64(16) . . ?
C18 C17 H17 120.2 . . ?
C17 C18 H18 120.8 . . ?
C17 C18 C19 118.34(16) . . ?
C19 C18 H18 120.8 . . ?
N9 C19 C18 122.28(16) . . ?
N9 C19 C20 112.18(15) . . ?
C18 C19 C20 125.54(16) . . ?
N10 C20 N12 109.02(15) . . ?
N10 C20 C19 121.24(15) . . ?
N12 C20 C19 129.71(15) . . ?
N11 C21 N12 109.93(15) . . ?
N11 C21 C22 123.86(15) . . ?
N12 C21 C22 126.21(15) . . ?
N14 C22 C21 117.11(15) . . ?
N14 C22 C26 123.64(16) . . ?
C26 C22 C21 119.24(15) . . ?
N14 C23 H23 118.1 . . ?
N14 C23 C24 123.74(16) . . ?
C24 C23 H23 118.1 . . ?
C23 C24 H24 120.6 . . ?
C23 C24 C25 118.74(17) . . ?
C25 C24 H24 120.6 . . ?
C24 C25 H25 120.7 . . ?
C26 C25 C24 118.68(17) . . ?
C26 C25 H25 120.7 . . ?
C22 C26 H26 120.7 . . ?
C25 C26 C22 118.53(16) . . ?
C25 C26 H26 120.7 . . ?
C10 N7 C9 117.00(15) . . ?
N7 C9 C8 116.28(15) . . ?
N7 C9 C13 123.72(16) . . ?
C13 C9 C8 119.99(16) . . ?
C9 C13 H13 121.0 . . ?
C12 C13 C9 118.07(16) . . ?
C12 C13 H13 121.0 . . ?
C13 C12 H12 120.6 . . ?
C11 C12 C13 118.79(17) . . ?
C11 C12 H12 120.6 . . ?
N7 C10 H10 118.2 . . ?
N7 C10 C11 123.55(17) . . ?
C11 C10 H10 118.2 . . ?
C12 C11 C10 118.86(16) . . ?
C12 C11 H11 120.6 . . ?
C10 C11 H11 120.6 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N6 H6A S2 0.89(2) 2.69(2) 3.5714(17) 170.4(17) 3_666 yes
N6 H6B S1 0.94(2) 2.98(2) 3.4199(16) 110.3(14) 1_655 yes
N6 H6B N7 0.94(2) 2.08(2) 2.856(2) 138.5(17) . yes
N13 H13A N14 0.87(2) 2.19(2) 2.848(2) 131.9(18) . yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N2 C2 C3 -177.45(12) . . . . ?
Fe1 N2 C6 C5 178.32(13) . . . . ?
Fe1 N2 C6 C7 -1.20(17) . . . . ?
Fe1 N3 N4 C8 163.54(12) . . . . ?
Fe1 N3 C7 N5 -167.83(10) . . . . ?
Fe1 N3 C7 C6 9.5(2) . . . . ?
Fe2 N9 C15 C16 175.18(13) . . . . ?
Fe2 N9 C19 C18 -175.81(13) . . . . ?
Fe2 N9 C19 C20 3.72(18) . . . . ?
Fe2 N10 N11 C21 -178.03(13) . . . . ?
Fe2 N10 C20 N12 178.46(10) . . . . ?
Fe2 N10 C20 C19 -3.3(2) . . . . ?
N2 C2 C3 C4 -0.6(3) . . . . ?
N2 C6 C7 N3 -5.5(2) . . . . ?
N2 C6 C7 N5 171.15(16) . . . . ?
N3 N4 C8 N5 0.04(18) . . . . ?
N3 N4 C8 C9 -177.00(15) . . . . ?
N4 N3 C7 N5 -1.50(18) . . . . ?
N4 N3 C7 C6 175.80(14) . . . . ?
N4 C8 C9 N7 159.67(16) . . . . ?
N4 C8 C9 C13 -19.4(3) . . . . ?
N5 C8 C9 N7 -16.9(2) . . . . ?
N5 C8 C9 C13 163.97(16) . . . . ?
N6 N5 C7 N3 -178.00(15) . . . . ?
N6 N5 C7 C6 5.0(3) . . . . ?
N6 N5 C8 N4 178.52(15) . . . . ?
N6 N5 C8 C9 -4.5(3) . . . . ?
N9 C15 C16 C17 0.7(3) . . . . ?
N9 C19 C20 N10 -0.3(2) . . . . ?
N9 C19 C20 N12 177.56(17) . . . . ?
N10 N11 C21 N12 0.62(18) . . . . ?
N10 N11 C21 C22 -178.61(15) . . . . ?
N11 N10 C20 N12 0.39(19) . . . . ?
N11 N10 C20 C19 178.61(15) . . . . ?
N11 C21 C22 N14 -172.18(16) . . . . ?
N11 C21 C22 C26 8.9(3) . . . . ?
N12 C21 C22 N14 8.7(3) . . . . ?
N12 C21 C22 C26 -170.16(16) . . . . ?
N13 N12 C20 N10 178.39(15) . . . . ?
N13 N12 C20 C19 0.4(3) . . . . ?
N13 N12 C21 N11 -178.71(15) . . . . ?
N13 N12 C21 C22 0.5(3) . . . . ?
N14 C22 C26 C25 -2.9(3) . . . . ?
N14 C23 C24 C25 -2.6(3) . . . . ?
C2 N2 C6 C5 0.2(2) . . . . ?
C2 N2 C6 C7 -179.27(14) . . . . ?
C2 C3 C4 C5 0.2(3) . . . . ?
C3 C4 C5 C6 0.5(3) . . . . ?
C4 C5 C6 N2 -0.7(3) . . . . ?
C4 C5 C6 C7 178.76(16) . . . . ?
C5 C6 C7 N3 175.01(16) . . . . ?
C5 C6 C7 N5 -8.3(3) . . . . ?
C6 N2 C2 C3 0.4(2) . . . . ?
C7 N3 N4 C8 0.91(18) . . . . ?
C7 N5 C8 N4 -0.93(18) . . . . ?
C7 N5 C8 C9 176.08(16) . . . . ?
C8 N5 C7 N3 1.48(18) . . . . ?
C8 N5 C7 C6 -175.49(17) . . . . ?
C8 C9 C13 C12 178.65(16) . . . . ?
C15 N9 C19 C18 0.7(2) . . . . ?
C15 N9 C19 C20 -179.74(15) . . . . ?
C15 C16 C17 C18 0.0(3) . . . . ?
C16 C17 C18 C19 -0.2(3) . . . . ?
C17 C18 C19 N9 -0.1(3) . . . . ?
C17 C18 C19 C20 -179.56(16) . . . . ?
C18 C19 C20 N10 179.25(17) . . . . ?
C18 C19 C20 N12 -2.9(3) . . . . ?
C19 N9 C15 C16 -1.0(3) . . . . ?
C20 N10 N11 C21 -0.63(18) . . . . ?
C20 N12 C21 N11 -0.40(19) . . . . ?
C20 N12 C21 C22 178.81(16) . . . . ?
C21 N12 C20 N10 -0.01(19) . . . . ?
C21 N12 C20 C19 -178.03(17) . . . . ?
C21 C22 C26 C25 175.89(16) . . . . ?
C22 N14 C23 C24 1.0(3) . . . . ?
C23 N14 C22 C21 -177.00(15) . . . . ?
C23 N14 C22 C26 1.8(2) . . . . ?
C23 C24 C25 C26 1.4(3) . . . . ?
C24 C25 C26 C22 1.1(3) . . . . ?
N7 C9 C13 C12 -0.4(3) . . . . ?
N7 C10 C11 C12 -0.3(3) . . . . ?
C9 N7 C10 C11 0.6(3) . . . . ?
C9 C13 C12 C11 0.7(3) . . . . ?
C13 C12 C11 C10 -0.4(3) . . . . ?
C10 N7 C9 C8 -179.35(15) . . . . ?
C10 N7 C9 C13 -0.3(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_D_150K
_database_code_depnum_ccdc_archive 'CCDC 2086334'
loop_
_audit_author_name
_audit_author_address
'Hazel Sparkes'
;University of Bristol
United Kingdom
;
_audit_update_record             
;
2021-05-27 deposited with the CCDC.	2021-07-12 downloaded from the CCDC.
;
_audit_creation_date             2020-01-22
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C13 H10 Fe0.5 N7 S)'
_chemical_formula_sum            'C26 H20 Fe N14 S2'
_chemical_formula_weight         648.53
_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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.7982(4)
_cell_length_b                   15.8008(5)
_cell_length_c                   17.1570(6)
_cell_angle_alpha                90
_cell_angle_beta                 107.3830(10)
_cell_angle_gamma                90
_cell_volume                     2793.64(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7657
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.36
_shelx_estimated_absorpt_T_max   0.891
_shelx_estimated_absorpt_T_min   0.757
_exptl_absorpt_coefficient_mu    0.736
_exptl_absorpt_correction_T_max  0.8569
_exptl_absorpt_correction_T_min  0.5919
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2006/1 (Bruker,2006) was used for absorption correction.
R(int) was 0.0570 before and 0.0303 after correction.
The Ratio of minimum to maximum transmission is 0.6907.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_av_unetI/netI     0.0241
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            27288
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_min         1.791
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker SMART CCD 1K area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 1K area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           40.0
_diffrn_source_power             2.0
_diffrn_source_target            Mo
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4874
_reflns_number_total             5709
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.256
_refine_diff_density_min         -0.364
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         5709
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0285
_refine_ls_restrained_S_all      1.025
_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)+(0.0315P)²+1.4688P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0683
_refine_ls_wR_factor_ref         0.0720
_refine_special_details          
;
Occupancies of disordered atoms were refined with their sum set to equal 1.  
Restraints and constraints were applied to maintain sensible thermal and 
geometric parameters.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2. Restrained distances
 N13-H13A \\sim N13-H13B \\sim N6-H6A \\sim N6-H6B
 with sigma of 0.01
 S2-C14 \\sim S2A-C14
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(S2) = Uanis(S2A)
4. Others
 Sof(S2A)=1-FVAR(1)
 Sof(S2)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C15(H15), C16(H16), C17(H17), C18(H18),
 C23(H23), C24(H24), C25(H25), C26(H26), C13(H13), C12(H12), C10(H10), C11(H11)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.000000 0.500000 0.000000 0.01748(8) Uani 1 2 d S . P . .
Fe2 Fe 0.000000 0.500000 0.500000 0.01683(8) Uani 1 2 d S . P . .
S1 S -0.16806(4) 0.43258(3) 0.22661(3) 0.02612(10) Uani 1 1 d . . . . .
S2 S 0.43630(14) 0.5513(2) 0.66861(8) 0.0375(4) Uani 0.890(13) 1 d D . P A 1
N1 N -0.04882(15) 0.46155(10) 0.10516(9) 0.0279(3) Uani 1 1 d . . . . .
N2 N 0.13110(13) 0.59848(9) 0.07253(8) 0.0200(3) Uani 1 1 d . . . . .
N3 N 0.18770(13) 0.44049(8) 0.04093(8) 0.0218(3) Uani 1 1 d . . . . .
N4 N 0.23799(13) 0.36567(9) 0.02311(9) 0.0242(3) Uani 1 1 d . . . . .
N5 N 0.39816(12) 0.45159(9) 0.08469(8) 0.0215(3) Uani 1 1 d . . . . .
N6 N 0.52358(14) 0.48618(10) 0.12137(10) 0.0296(3) Uani 1 1 d D . . . .
H6A H 0.541(2) 0.4729(13) 0.1736(8) 0.036 Uiso 1 1 d D U . . .
H6B H 0.5724(18) 0.4551(12) 0.0998(12) 0.036 Uiso 1 1 d D U . . .
N8 N 0.18018(14) 0.52463(9) 0.57173(8) 0.0251(3) Uani 1 1 d . . . . .
N9 N 0.00971(13) 0.60121(9) 0.42744(8) 0.0232(3) Uani 1 1 d . . . . .
N10 N 0.08145(13) 0.44535(8) 0.41991(8) 0.0210(3) Uani 1 1 d . . . . .
N11 N 0.12482(13) 0.36650(9) 0.40653(8) 0.0227(3) Uani 1 1 d . . . . .
N12 N 0.17001(13) 0.45781(9) 0.32191(8) 0.0213(3) Uani 1 1 d . . . . .
N13 N 0.21184(16) 0.49698(10) 0.25991(10) 0.0310(4) Uani 1 1 d D . . . .
H13A H 0.1545(17) 0.4823(13) 0.2136(9) 0.037 Uiso 1 1 d D U . . .
H13B H 0.2813(15) 0.4705(13) 0.2570(13) 0.037 Uiso 1 1 d D U . . .
N14 N 0.29334(14) 0.32415(10) 0.25637(9) 0.0279(3) Uani 1 1 d . . . . .
C1 C -0.10019(16) 0.44924(10) 0.15524(10) 0.0214(3) Uani 1 1 d . . . . .
C2 C 0.09456(17) 0.67525(11) 0.08996(10) 0.0242(4) Uani 1 1 d . . . . .
H2 H 0.005000 0.689385 0.071414 0.029 Uiso 1 1 calc R U . . .
C3 C 0.18153(19) 0.73526(11) 0.13393(11) 0.0303(4) Uani 1 1 d . . . . .
H3 H 0.152377 0.789400 0.144985 0.036 Uiso 1 1 calc R U . . .
C4 C 0.31092(19) 0.71433(12) 0.16106(12) 0.0361(4) Uani 1 1 d . . . . .
H4 H 0.372656 0.754228 0.191135 0.043 Uiso 1 1 calc R U . . .
C5 C 0.35104(18) 0.63482(12) 0.14441(11) 0.0309(4) Uani 1 1 d . . . . .
H5 H 0.440019 0.619271 0.163346 0.037 Uiso 1 1 calc R U . . .
C6 C 0.25880(15) 0.57853(10) 0.09962(9) 0.0210(3) Uani 1 1 d . . . . .
C7 C 0.28410(15) 0.49214(10) 0.07681(10) 0.0203(3) Uani 1 1 d . . . . .
C8 C 0.36528(16) 0.37338(11) 0.05009(10) 0.0224(3) Uani 1 1 d . . . . .
C14 C 0.28654(17) 0.53359(11) 0.61183(10) 0.0246(4) Uani 1 1 d D . . . .
C15 C -0.03497(17) 0.67906(11) 0.43366(11) 0.0287(4) Uani 1 1 d . . . . .
H15 H -0.077808 0.689172 0.473741 0.034 Uiso 1 1 calc R U . . .
C16 C -0.02158(18) 0.74543(11) 0.38439(12) 0.0320(4) Uani 1 1 d . . . . .
H16 H -0.053658 0.800105 0.390984 0.038 Uiso 1 1 calc R U . . .
C17 C 0.03921(18) 0.73087(11) 0.32545(12) 0.0334(4) Uani 1 1 d . . . . .
H17 H 0.049696 0.775613 0.290965 0.040 Uiso 1 1 calc R U . . .
C18 C 0.08493(17) 0.65040(11) 0.31690(11) 0.0291(4) Uani 1 1 d . . . . .
H18 H 0.126466 0.638923 0.276421 0.035 Uiso 1 1 calc R U . . .
C19 C 0.06848(15) 0.58727(10) 0.36884(10) 0.0222(3) Uani 1 1 d . . . . .
C20 C 0.10866(16) 0.49936(10) 0.36882(10) 0.0207(3) Uani 1 1 d . . . . .
C21 C 0.17765(15) 0.37492(10) 0.34648(10) 0.0214(3) Uani 1 1 d . . . . .
C22 C 0.23376(15) 0.30500(11) 0.31246(10) 0.0222(3) Uani 1 1 d . . . . .
C23 C 0.3398(2) 0.25926(13) 0.22365(11) 0.0354(4) Uani 1 1 d . . . . .
H23 H 0.383811 0.271654 0.184646 0.042 Uiso 1 1 calc R U . . .
C24 C 0.32792(18) 0.17549(13) 0.24279(11) 0.0338(4) Uani 1 1 d . . . . .
H24 H 0.359433 0.131621 0.215923 0.041 Uiso 1 1 calc R U . . .
C25 C 0.26895(18) 0.15691(12) 0.30214(12) 0.0332(4) Uani 1 1 d . . . . .
H25 H 0.261142 0.099993 0.317891 0.040 Uiso 1 1 calc R U . . .
C26 C 0.22178(17) 0.22253(11) 0.33795(11) 0.0290(4) Uani 1 1 d . . . . .
H26 H 0.181778 0.211699 0.379310 0.035 Uiso 1 1 calc R U . . .
N7 N 0.57631(14) 0.33482(10) 0.04485(9) 0.0309(3) Uani 1 1 d . . . . .
C9 C 0.45681(16) 0.30766(12) 0.04144(10) 0.0257(4) Uani 1 1 d . . . . .
C13 C 0.41708(19) 0.22418(13) 0.02869(12) 0.0352(4) Uani 1 1 d . . . . .
H13 H 0.331910 0.207797 0.027543 0.042 Uiso 1 1 calc R U . . .
C12 C 0.5054(2) 0.16525(15) 0.01765(13) 0.0461(6) Uani 1 1 d . . . . .
H12 H 0.481691 0.107389 0.008234 0.055 Uiso 1 1 calc R U . . .
C10 C 0.6599(2) 0.27613(15) 0.03499(12) 0.0393(5) Uani 1 1 d . . . . .
H10 H 0.745434 0.293506 0.038111 0.047 Uiso 1 1 calc R U . . .
C11 C 0.6284(2) 0.19211(15) 0.02059(12) 0.0458(6) Uani 1 1 d . . . . .
H11 H 0.690475 0.153020 0.012768 0.055 Uiso 1 1 calc R U . . .
S2A S 0.4486(9) 0.5245(13) 0.6614(7) 0.0375(4) Uani 0.110(13) 1 d D . P A 2


_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 2.1145(14) . ?
Fe1 N1 2.1145(14) 3_565 ?
Fe1 N2 2.2184(13) . ?
Fe1 N2 2.2184(13) 3_565 ?
Fe1 N3 2.1529(13) 3_565 ?
Fe1 N3 2.1529(13) . ?
Fe2 N8 2.0052(15) . ?
Fe2 N8 2.0052(15) 3_566 ?
Fe2 N9 2.0485(14) 3_566 ?
Fe2 N9 2.0484(14) . ?
Fe2 N10 2.0322(14) . ?
Fe2 N10 2.0322(14) 3_566 ?
S1 C1 1.6254(17) . ?
S2 C14 1.644(2) . ?
N1 C1 1.170(2) . ?
N2 C2 1.337(2) . ?
N2 C6 1.354(2) . ?
N3 N4 1.3730(19) . ?
N3 C7 1.321(2) . ?
N4 C8 1.318(2) . ?
N5 N6 1.4211(19) . ?
N5 C7 1.359(2) . ?
N5 C8 1.371(2) . ?
N6 H6A 0.883(12) . ?
N6 H6B 0.879(12) . ?
N8 C14 1.158(2) . ?
N9 C15 1.337(2) . ?
N9 C19 1.358(2) . ?
N10 N11 1.3742(19) . ?
N10 C20 1.318(2) . ?
N11 C21 1.325(2) . ?
N12 N13 1.4163(19) . ?
N12 C20 1.355(2) . ?
N12 C21 1.371(2) . ?
N13 H13A 0.880(12) . ?
N13 H13B 0.873(12) . ?
N14 C22 1.342(2) . ?
N14 C23 1.336(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.388(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.375(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.386(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.384(2) . ?
C6 C7 1.468(2) . ?
C8 C9 1.471(2) . ?
C14 S2A 1.708(10) . ?
C15 H15 0.9500 . ?
C15 C16 1.381(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.380(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.388(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.384(2) . ?
C19 C20 1.455(2) . ?
C21 C22 1.463(2) . ?
C22 C26 1.393(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.379(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.384(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.378(3) . ?
C26 H26 0.9500 . ?
N7 C9 1.344(2) . ?
N7 C10 1.339(2) . ?
C9 C13 1.384(3) . ?
C13 H13 0.9500 . ?
C13 C12 1.385(3) . ?
C12 H12 0.9500 . ?
C12 C11 1.381(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.374(3) . ?
C11 H11 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Fe1 N1 180.0 . 3_565 ?
N1 Fe1 N2 90.17(5) . . ?
N1 Fe1 N2 89.84(5) . 3_565 ?
N1 Fe1 N2 90.16(5) 3_565 3_565 ?
N1 Fe1 N2 89.83(5) 3_565 . ?
N1 Fe1 N3 87.33(6) . 3_565 ?
N1 Fe1 N3 87.33(6) 3_565 . ?
N1 Fe1 N3 92.67(6) . . ?
N1 Fe1 N3 92.67(6) 3_565 3_565 ?
N2 Fe1 N2 180.0 . 3_565 ?
N3 Fe1 N2 75.08(5) 3_565 3_565 ?
N3 Fe1 N2 75.08(5) . . ?
N3 Fe1 N2 104.92(5) . 3_565 ?
N3 Fe1 N2 104.92(5) 3_565 . ?
N3 Fe1 N3 180.00(6) 3_565 . ?
N8 Fe2 N8 180.00(5) . 3_566 ?
N8 Fe2 N9 90.29(6) . . ?
N8 Fe2 N9 90.29(6) 3_566 3_566 ?
N8 Fe2 N9 89.71(5) . 3_566 ?
N8 Fe2 N9 89.71(5) 3_566 . ?
N8 Fe2 N10 87.76(6) . . ?
N8 Fe2 N10 92.24(6) . 3_566 ?
N8 Fe2 N10 87.76(6) 3_566 3_566 ?
N8 Fe2 N10 92.24(6) 3_566 . ?
N9 Fe2 N9 180.0 . 3_566 ?
N10 Fe2 N9 79.03(5) 3_566 3_566 ?
N10 Fe2 N9 100.97(5) 3_566 . ?
N10 Fe2 N9 100.97(5) . 3_566 ?
N10 Fe2 N9 79.03(5) . . ?
N10 Fe2 N10 180.0 . 3_566 ?
C1 N1 Fe1 165.54(14) . . ?
C2 N2 Fe1 125.48(11) . . ?
C2 N2 C6 118.21(14) . . ?
C6 N2 Fe1 116.29(10) . . ?
N4 N3 Fe1 134.42(10) . . ?
C7 N3 Fe1 114.59(10) . . ?
C7 N3 N4 109.06(13) . . ?
C8 N4 N3 106.41(13) . . ?
C7 N5 N6 125.34(14) . . ?
C7 N5 C8 105.79(13) . . ?
C8 N5 N6 128.87(14) . . ?
N5 N6 H6A 104.4(14) . . ?
N5 N6 H6B 102.2(14) . . ?
H6A N6 H6B 108.5(19) . . ?
C14 N8 Fe2 175.46(15) . . ?
C15 N9 Fe2 125.76(12) . . ?
C15 N9 C19 117.90(15) . . ?
C19 N9 Fe2 116.33(11) . . ?
N11 N10 Fe2 137.41(10) . . ?
C20 N10 Fe2 113.71(11) . . ?
C20 N10 N11 108.73(13) . . ?
C21 N11 N10 106.64(13) . . ?
C20 N12 N13 123.82(14) . . ?
C20 N12 C21 105.99(13) . . ?
C21 N12 N13 130.18(14) . . ?
N12 N13 H13A 105.5(14) . . ?
N12 N13 H13B 107.8(14) . . ?
H13A N13 H13B 102(2) . . ?
C23 N14 C22 116.65(16) . . ?
N1 C1 S1 178.53(16) . . ?
N2 C2 H2 118.5 . . ?
N2 C2 C3 122.99(16) . . ?
C3 C2 H2 118.5 . . ?
C2 C3 H3 120.9 . . ?
C4 C3 C2 118.29(17) . . ?
C4 C3 H3 120.9 . . ?
C3 C4 H4 120.1 . . ?
C3 C4 C5 119.79(17) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 120.7 . . ?
C6 C5 C4 118.64(17) . . ?
C6 C5 H5 120.7 . . ?
N2 C6 C5 122.07(15) . . ?
N2 C6 C7 112.12(14) . . ?
C5 C6 C7 125.80(15) . . ?
N3 C7 N5 108.64(14) . . ?
N3 C7 C6 121.00(14) . . ?
N5 C7 C6 130.34(15) . . ?
N4 C8 N5 110.08(14) . . ?
N4 C8 C9 124.09(15) . . ?
N5 C8 C9 125.80(15) . . ?
N8 C14 S2 177.2(2) . . ?
N8 C14 S2A 166.5(8) . . ?
N9 C15 H15 118.5 . . ?
N9 C15 C16 122.91(18) . . ?
C16 C15 H15 118.5 . . ?
C15 C16 H16 120.6 . . ?
C17 C16 C15 118.80(17) . . ?
C17 C16 H16 120.6 . . ?
C16 C17 H17 120.2 . . ?
C16 C17 C18 119.50(17) . . ?
C18 C17 H17 120.2 . . ?
C17 C18 H18 120.8 . . ?
C19 C18 C17 118.31(18) . . ?
C19 C18 H18 120.8 . . ?
N9 C19 C18 122.57(16) . . ?
N9 C19 C20 111.12(14) . . ?
C18 C19 C20 126.31(16) . . ?
N10 C20 N12 109.09(14) . . ?
N10 C20 C19 119.49(15) . . ?
N12 C20 C19 131.40(15) . . ?
N11 C21 N12 109.55(14) . . ?
N11 C21 C22 124.08(15) . . ?
N12 C21 C22 126.37(15) . . ?
N14 C22 C21 117.40(15) . . ?
N14 C22 C26 123.05(16) . . ?
C26 C22 C21 119.54(15) . . ?
N14 C23 H23 117.9 . . ?
N14 C23 C24 124.28(18) . . ?
C24 C23 H23 117.9 . . ?
C23 C24 H24 120.8 . . ?
C23 C24 C25 118.34(18) . . ?
C25 C24 H24 120.8 . . ?
C24 C25 H25 120.6 . . ?
C26 C25 C24 118.75(18) . . ?
C26 C25 H25 120.6 . . ?
C22 C26 H26 120.6 . . ?
C25 C26 C22 118.86(17) . . ?
C25 C26 H26 120.6 . . ?
C10 N7 C9 116.58(18) . . ?
N7 C9 C8 115.79(16) . . ?
N7 C9 C13 124.00(16) . . ?
C13 C9 C8 120.18(16) . . ?
C9 C13 H13 121.0 . . ?
C9 C13 C12 118.0(2) . . ?
C12 C13 H13 121.0 . . ?
C13 C12 H12 120.6 . . ?
C11 C12 C13 118.8(2) . . ?
C11 C12 H12 120.6 . . ?
N7 C10 H10 118.2 . . ?
N7 C10 C11 123.5(2) . . ?
C11 C10 H10 118.2 . . ?
C12 C11 H11 120.4 . . ?
C10 C11 C12 119.13(18) . . ?
C10 C11 H11 120.4 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N6 H6A S2 0.883(12) 2.673(12) 3.548(2) 170.8(18) 3_666 yes
N6 H6B S1 0.879(12) 3.01(2) 3.3871(16) 107.9(15) 1_655 yes
N6 H6B N7 0.879(12) 2.128(16) 2.866(2) 141.2(18) . yes
N13 H13B N14 0.873(12) 2.32(2) 2.875(2) 121.9(17) . yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N2 C2 C3 -178.27(13) . . . . ?
Fe1 N2 C6 C5 178.96(13) . . . . ?
Fe1 N2 C6 C7 -1.87(17) . . . . ?
Fe1 N3 N4 C8 163.70(12) . . . . ?
Fe1 N3 C7 N5 -167.90(10) . . . . ?
Fe1 N3 C7 C6 10.82(19) . . . . ?
Fe2 N9 C15 C16 177.81(13) . . . . ?
Fe2 N9 C19 C18 -178.26(13) . . . . ?
Fe2 N9 C19 C20 2.18(17) . . . . ?
Fe2 N10 N11 C21 -175.21(12) . . . . ?
Fe2 N10 C20 N12 176.01(10) . . . . ?
Fe2 N10 C20 C19 -5.77(19) . . . . ?
N2 C2 C3 C4 -0.4(3) . . . . ?
N2 C6 C7 N3 -6.0(2) . . . . ?
N2 C6 C7 N5 172.44(15) . . . . ?
N3 N4 C8 N5 -0.17(18) . . . . ?
N3 N4 C8 C9 -178.51(15) . . . . ?
N4 N3 C7 N5 -1.38(18) . . . . ?
N4 N3 C7 C6 177.34(14) . . . . ?
N4 C8 C9 N7 157.18(16) . . . . ?
N4 C8 C9 C13 -21.3(3) . . . . ?
N5 C8 C9 N7 -20.9(2) . . . . ?
N5 C8 C9 C13 160.60(17) . . . . ?
N6 N5 C7 N3 -179.14(14) . . . . ?
N6 N5 C7 C6 2.3(3) . . . . ?
N6 N5 C8 N4 179.75(15) . . . . ?
N6 N5 C8 C9 -2.0(3) . . . . ?
N9 C15 C16 C17 0.7(3) . . . . ?
N9 C19 C20 N10 2.4(2) . . . . ?
N9 C19 C20 N12 -179.82(16) . . . . ?
N10 N11 C21 N12 0.64(17) . . . . ?
N10 N11 C21 C22 -178.88(14) . . . . ?
N11 N10 C20 N12 -0.29(18) . . . . ?
N11 N10 C20 C19 177.94(13) . . . . ?
N11 C21 C22 N14 -174.66(15) . . . . ?
N11 C21 C22 C26 6.4(2) . . . . ?
N12 C21 C22 N14 5.9(2) . . . . ?
N12 C21 C22 C26 -173.07(16) . . . . ?
N13 N12 C20 N10 179.35(14) . . . . ?
N13 N12 C20 C19 1.4(3) . . . . ?
N13 N12 C21 N11 -179.39(15) . . . . ?
N13 N12 C21 C22 0.1(3) . . . . ?
N14 C22 C26 C25 -2.4(3) . . . . ?
N14 C23 C24 C25 -2.8(3) . . . . ?
C2 N2 C6 C5 0.1(2) . . . . ?
C2 N2 C6 C7 179.31(14) . . . . ?
C2 C3 C4 C5 -0.2(3) . . . . ?
C3 C4 C5 C6 0.8(3) . . . . ?
C4 C5 C6 N2 -0.7(3) . . . . ?
C4 C5 C6 C7 -179.78(17) . . . . ?
C5 C6 C7 N3 173.17(16) . . . . ?
C5 C6 C7 N5 -8.4(3) . . . . ?
C6 N2 C2 C3 0.4(2) . . . . ?
C7 N3 N4 C8 0.96(18) . . . . ?
C7 N5 C8 N4 -0.64(18) . . . . ?
C7 N5 C8 C9 177.66(15) . . . . ?
C8 N5 C7 N3 1.23(17) . . . . ?
C8 N5 C7 C6 -177.32(16) . . . . ?
C8 C9 C13 C12 177.45(17) . . . . ?
C15 N9 C19 C18 0.9(2) . . . . ?
C15 N9 C19 C20 -178.66(14) . . . . ?
C15 C16 C17 C18 0.2(3) . . . . ?
C16 C17 C18 C19 -0.5(3) . . . . ?
C17 C18 C19 N9 0.0(3) . . . . ?
C17 C18 C19 C20 179.45(16) . . . . ?
C18 C19 C20 N10 -177.11(16) . . . . ?
C18 C19 C20 N12 0.6(3) . . . . ?
C19 N9 C15 C16 -1.3(2) . . . . ?
C20 N10 N11 C21 -0.22(17) . . . . ?
C20 N12 C21 N11 -0.81(18) . . . . ?
C20 N12 C21 C22 178.70(15) . . . . ?
C21 N12 C20 N10 0.66(18) . . . . ?
C21 N12 C20 C19 -177.27(17) . . . . ?
C21 C22 C26 C25 176.52(16) . . . . ?
C22 N14 C23 C24 1.3(3) . . . . ?
C23 N14 C22 C21 -177.54(15) . . . . ?
C23 N14 C22 C26 1.4(2) . . . . ?
C23 C24 C25 C26 1.6(3) . . . . ?
C24 C25 C26 C22 0.8(3) . . . . ?
N7 C9 C13 C12 -0.9(3) . . . . ?
N7 C10 C11 C12 -1.4(3) . . . . ?
C9 N7 C10 C11 1.1(3) . . . . ?
C9 C13 C12 C11 0.6(3) . . . . ?
C13 C12 C11 C10 0.5(3) . . . . ?
C10 N7 C9 C8 -178.35(15) . . . . ?
C10 N7 C9 C13 0.1(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_D_50K
_database_code_depnum_ccdc_archive 'CCDC 2086338'
loop_
_audit_author_name
_audit_author_address
'Hazel Sparkes'
;University of Bristol
United Kingdom
;
_audit_update_record             
;
2021-05-27 deposited with the CCDC.	2021-07-12 downloaded from the CCDC.
;
_audit_creation_date             2020-01-22
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C13 H10 Fe0.5 N7 S)'
_chemical_formula_sum            'C26 H20 Fe N14 S2'
_chemical_formula_weight         648.53
_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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.8072(4)
_cell_length_b                   15.7062(6)
_cell_length_c                   16.9907(7)
_cell_angle_alpha                90
_cell_angle_beta                 107.6310(10)
_cell_angle_gamma                90
_cell_volume                     2748.53(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5297
_cell_measurement_temperature    50(2)
_cell_measurement_theta_max      28.26
_cell_measurement_theta_min      2.36
_shelx_estimated_absorpt_T_max   0.890
_shelx_estimated_absorpt_T_min   0.754
_exptl_absorpt_coefficient_mu    0.748
_exptl_absorpt_correction_T_max  0.8897
_exptl_absorpt_correction_T_min  0.7540
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2008/1 (Bruker,2008) was used for absorption correction.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_av_unetI/netI     0.0336
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            18564
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         1.806
_diffrn_ambient_temperature      50(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker SMART CCD 1K area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 1K area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4785
_reflns_number_total             5622
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.324
_refine_diff_density_min         -0.388
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         5622
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0302
_refine_ls_restrained_S_all      1.042
_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)+(0.0278P)²+1.9226P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0695
_refine_ls_wR_factor_ref         0.0730
_refine_special_details          
;
Occupancies of disordered atoms were refined with their sum set to equal 1.  
Restraints and constraints were applied to maintain sensible thermal and 
geometric parameters.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C15(H15), C16(H16), C17(H17), C18(H18),
 C23(H23), C24(H24), C25(H25), C26(H26), C13(H13), C12(H12), C10(H10), C11(H11)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.000000 0.500000 0.000000 0.00898(9) Uani 1 2 d S . P . .
Fe2 Fe 0.000000 0.500000 0.500000 0.00859(9) Uani 1 2 d S . P . .
S1 S -0.16973(4) 0.43297(3) 0.22736(3) 0.01279(10) Uani 1 1 d . . . . .
S2 S 0.43470(4) 0.54897(3) 0.66785(3) 0.01665(11) Uani 1 1 d . . . . .
N1 N -0.04453(15) 0.46057(10) 0.10744(9) 0.0142(3) Uani 1 1 d . . . . .
N2 N 0.13097(14) 0.59913(10) 0.07274(9) 0.0112(3) Uani 1 1 d . . . . .
N3 N 0.18805(15) 0.44104(9) 0.03942(9) 0.0116(3) Uani 1 1 d . . . . .
N4 N 0.23858(14) 0.36581(10) 0.02107(9) 0.0121(3) Uani 1 1 d . . . . .
N5 N 0.39925(14) 0.45254(10) 0.08363(9) 0.0108(3) Uani 1 1 d . . . . .
N6 N 0.52451(15) 0.48754(11) 0.12055(11) 0.0147(3) Uani 1 1 d . . . . .
H6A H 0.577(2) 0.4554(14) 0.1010(13) 0.018 Uiso 1 1 d . U . . .
H6B H 0.545(2) 0.4772(14) 0.1736(14) 0.018 Uiso 1 1 d . U . . .
N8 N 0.17545(15) 0.52414(9) 0.57078(9) 0.0112(3) Uani 1 1 d . . . . .
N9 N 0.00624(14) 0.60135(9) 0.43045(9) 0.0102(3) Uani 1 1 d . . . . .
N10 N 0.07948(14) 0.44730(9) 0.42111(9) 0.0100(3) Uani 1 1 d . . . . .
N11 N 0.12389(14) 0.36838(10) 0.40734(9) 0.0110(3) Uani 1 1 d . . . . .
N12 N 0.16876(14) 0.46123(9) 0.32264(9) 0.0098(3) Uani 1 1 d . . . . .
N13 N 0.20996(17) 0.50194(10) 0.26059(10) 0.0133(3) Uani 1 1 d . . . . .
H13A H 0.150(2) 0.4864(13) 0.2135(14) 0.016 Uiso 1 1 d . U . . .
H13B H 0.281(2) 0.4792(14) 0.2616(13) 0.016 Uiso 1 1 d . U . . .
N14 N 0.29616(14) 0.32838(10) 0.25739(9) 0.0126(3) Uani 1 1 d . . . . .
C1 C -0.09845(17) 0.44891(11) 0.15659(11) 0.0119(4) Uani 1 1 d . . . . .
C2 C 0.09410(18) 0.67604(11) 0.09114(11) 0.0119(4) Uani 1 1 d . . . . .
H2 H 0.004268 0.689736 0.073020 0.014 Uiso 1 1 calc R U . . .
C3 C 0.18093(18) 0.73682(12) 0.13549(11) 0.0140(4) Uani 1 1 d . . . . .
H3 H 0.151334 0.790887 0.147300 0.017 Uiso 1 1 calc R U . . .
C4 C 0.31145(19) 0.71653(12) 0.16193(12) 0.0160(4) Uani 1 1 d . . . . .
H4 H 0.373128 0.756978 0.191992 0.019 Uiso 1 1 calc R U . . .
C5 C 0.35222(18) 0.63677(12) 0.14443(11) 0.0148(4) Uani 1 1 d . . . . .
H5 H 0.441506 0.621635 0.162730 0.018 Uiso 1 1 calc R U . . .
C6 C 0.25940(17) 0.57979(11) 0.09959(11) 0.0111(4) Uani 1 1 d . . . . .
C7 C 0.28494(17) 0.49324(11) 0.07583(11) 0.0112(4) Uani 1 1 d . . . . .
C8 C 0.36596(17) 0.37381(12) 0.04836(11) 0.0114(4) Uani 1 1 d . . . . .
C14 C 0.28264(18) 0.53318(11) 0.61151(11) 0.0117(4) Uani 1 1 d . . . . .
C15 C -0.04043(17) 0.67911(11) 0.43730(11) 0.0116(4) Uani 1 1 d . . . . .
H15 H -0.083464 0.688119 0.477754 0.014 Uiso 1 1 calc R U . . .
C16 C -0.02862(17) 0.74717(11) 0.38779(11) 0.0120(4) Uani 1 1 d . . . . .
H16 H -0.062644 0.801475 0.394686 0.014 Uiso 1 1 calc R U . . .
C17 C 0.03342(17) 0.73485(11) 0.32820(11) 0.0118(4) Uani 1 1 d . . . . .
H17 H 0.043545 0.780692 0.294199 0.014 Uiso 1 1 calc R U . . .
C18 C 0.08048(17) 0.65437(11) 0.31908(11) 0.0120(4) Uani 1 1 d . . . . .
H18 H 0.122131 0.643810 0.278178 0.014 Uiso 1 1 calc R U . . .
C19 C 0.06535(17) 0.58994(11) 0.37090(11) 0.0104(4) Uani 1 1 d . . . . .
C20 C 0.10667(17) 0.50210(11) 0.36994(10) 0.0099(4) Uani 1 1 d . . . . .
C21 C 0.17719(17) 0.37754(11) 0.34715(11) 0.0106(4) Uani 1 1 d . . . . .
C22 C 0.23427(17) 0.30780(12) 0.31244(11) 0.0115(4) Uani 1 1 d . . . . .
C23 C 0.34343(18) 0.26363(12) 0.22393(11) 0.0151(4) Uani 1 1 d . . . . .
H23 H 0.388917 0.276848 0.185611 0.018 Uiso 1 1 calc R U . . .
C24 C 0.33024(17) 0.17872(12) 0.24161(11) 0.0142(4) Uani 1 1 d . . . . .
H24 H 0.362105 0.135057 0.214224 0.017 Uiso 1 1 calc R U . . .
C25 C 0.26921(17) 0.15897(12) 0.30045(12) 0.0148(4) Uani 1 1 d . . . . .
H25 H 0.260685 0.101457 0.315338 0.018 Uiso 1 1 calc R U . . .
C26 C 0.22122(17) 0.22444(12) 0.33684(11) 0.0134(4) Uani 1 1 d . . . . .
H26 H 0.180033 0.212904 0.377778 0.016 Uiso 1 1 calc R U . . .
N7 N 0.57791(15) 0.33465(10) 0.04385(9) 0.0142(3) Uani 1 1 d . . . . .
C9 C 0.45795(18) 0.30767(12) 0.04017(11) 0.0127(4) Uani 1 1 d . . . . .
C13 C 0.41802(19) 0.22345(13) 0.02813(12) 0.0168(4) Uani 1 1 d . . . . .
H13 H 0.332946 0.207223 0.027288 0.020 Uiso 1 1 calc R U . . .
C12 C 0.5060(2) 0.16355(13) 0.01734(12) 0.0210(4) Uani 1 1 d . . . . .
H12 H 0.481907 0.105366 0.008137 0.025 Uiso 1 1 calc R U . . .
C10 C 0.66110(19) 0.27545(13) 0.03454(11) 0.0180(4) Uani 1 1 d . . . . .
H10 H 0.746788 0.292739 0.037902 0.022 Uiso 1 1 calc R U . . .
C11 C 0.62925(19) 0.19015(13) 0.02025(12) 0.0201(4) Uani 1 1 d . . . . .
H11 H 0.691113 0.150607 0.012576 0.024 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 2.1165(15) 3_565 ?
Fe1 N1 2.1165(15) . ?
Fe1 N2 2.2126(15) 3_565 ?
Fe1 N2 2.2126(15) . ?
Fe1 N3 2.1475(15) 3_565 ?
Fe1 N3 2.1475(15) . ?
Fe2 N8 1.9504(15) . ?
Fe2 N8 1.9504(15) 3_566 ?
Fe2 N9 1.9958(15) . ?
Fe2 N9 1.9958(15) 3_566 ?
Fe2 N10 1.9792(14) 3_566 ?
Fe2 N10 1.9792(14) . ?
S1 C1 1.6318(18) . ?
S2 C14 1.6509(19) . ?
N1 C1 1.169(2) . ?
N2 C2 1.338(2) . ?
N2 C6 1.358(2) . ?
N3 N4 1.376(2) . ?
N3 C7 1.326(2) . ?
N4 C8 1.319(2) . ?
N5 N6 1.419(2) . ?
N5 C7 1.361(2) . ?
N5 C8 1.374(2) . ?
N6 H6A 0.90(2) . ?
N6 H6B 0.88(2) . ?
N8 C14 1.164(2) . ?
N9 C15 1.340(2) . ?
N9 C19 1.362(2) . ?
N10 N11 1.375(2) . ?
N10 C20 1.318(2) . ?
N11 C21 1.325(2) . ?
N12 N13 1.415(2) . ?
N12 C20 1.355(2) . ?
N12 C21 1.373(2) . ?
N13 H13A 0.90(2) . ?
N13 H13B 0.84(2) . ?
N14 C22 1.344(2) . ?
N14 C23 1.340(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.390(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.382(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.390(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.387(3) . ?
C6 C7 1.468(2) . ?
C8 C9 1.473(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.390(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.387(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.389(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.383(2) . ?
C19 C20 1.452(2) . ?
C21 C22 1.466(2) . ?
C22 C26 1.393(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.384(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.389(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.379(3) . ?
C26 H26 0.9500 . ?
N7 C9 1.347(2) . ?
N7 C10 1.336(2) . ?
C9 C13 1.387(3) . ?
C13 H13 0.9500 . ?
C13 C12 1.388(3) . ?
C12 H12 0.9500 . ?
C12 C11 1.383(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.386(3) . ?
C11 H11 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Fe1 N1 180.0 3_565 . ?
N1 Fe1 N2 90.11(6) . 3_565 ?
N1 Fe1 N2 90.10(6) 3_565 . ?
N1 Fe1 N2 89.89(6) 3_565 3_565 ?
N1 Fe1 N2 89.90(6) . . ?
N1 Fe1 N3 92.62(6) 3_565 3_565 ?
N1 Fe1 N3 87.38(6) . 3_565 ?
N1 Fe1 N3 92.62(6) . . ?
N1 Fe1 N3 87.38(6) 3_565 . ?
N2 Fe1 N2 180.0 3_565 . ?
N3 Fe1 N2 104.81(6) 3_565 . ?
N3 Fe1 N2 75.19(6) 3_565 3_565 ?
N3 Fe1 N2 104.81(6) . 3_565 ?
N3 Fe1 N2 75.19(6) . . ?
N3 Fe1 N3 180.0 3_565 . ?
N8 Fe2 N8 180.0 . 3_566 ?
N8 Fe2 N9 89.48(6) . 3_566 ?
N8 Fe2 N9 89.48(6) 3_566 . ?
N8 Fe2 N9 90.52(6) 3_566 3_566 ?
N8 Fe2 N9 90.52(6) . . ?
N8 Fe2 N10 92.37(6) 3_566 . ?
N8 Fe2 N10 92.37(6) . 3_566 ?
N8 Fe2 N10 87.63(6) 3_566 3_566 ?
N8 Fe2 N10 87.63(6) . . ?
N9 Fe2 N9 180.0 3_566 . ?
N10 Fe2 N9 99.60(6) . 3_566 ?
N10 Fe2 N9 80.40(6) 3_566 3_566 ?
N10 Fe2 N9 80.40(6) . . ?
N10 Fe2 N9 99.60(6) 3_566 . ?
N10 Fe2 N10 180.0 . 3_566 ?
C1 N1 Fe1 162.78(15) . . ?
C2 N2 Fe1 125.47(12) . . ?
C2 N2 C6 118.03(16) . . ?
C6 N2 Fe1 116.49(12) . . ?
N4 N3 Fe1 134.62(11) . . ?
C7 N3 Fe1 114.69(12) . . ?
C7 N3 N4 108.96(14) . . ?
C8 N4 N3 106.39(15) . . ?
C7 N5 N6 125.26(15) . . ?
C7 N5 C8 105.67(14) . . ?
C8 N5 N6 129.06(15) . . ?
N5 N6 H6A 104.3(14) . . ?
N5 N6 H6B 107.3(14) . . ?
H6A N6 H6B 106.4(19) . . ?
C14 N8 Fe2 175.35(15) . . ?
C15 N9 Fe2 126.48(12) . . ?
C15 N9 C19 117.26(15) . . ?
C19 N9 Fe2 116.26(12) . . ?
N11 N10 Fe2 137.56(12) . . ?
C20 N10 Fe2 113.75(12) . . ?
C20 N10 N11 108.51(14) . . ?
C21 N11 N10 106.81(14) . . ?
C20 N12 N13 123.50(15) . . ?
C20 N12 C21 105.84(14) . . ?
C21 N12 N13 130.65(15) . . ?
N12 N13 H13A 103.9(13) . . ?
N12 N13 H13B 106.4(15) . . ?
H13A N13 H13B 108(2) . . ?
C23 N14 C22 116.55(16) . . ?
N1 C1 S1 178.33(17) . . ?
N2 C2 H2 118.4 . . ?
N2 C2 C3 123.14(17) . . ?
C3 C2 H2 118.4 . . ?
C2 C3 H3 120.9 . . ?
C4 C3 C2 118.23(17) . . ?
C4 C3 H3 120.9 . . ?
C3 C4 H4 120.1 . . ?
C3 C4 C5 119.80(18) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 120.8 . . ?
C6 C5 C4 118.40(17) . . ?
C6 C5 H5 120.8 . . ?
N2 C6 C5 122.39(16) . . ?
N2 C6 C7 111.91(15) . . ?
C5 C6 C7 125.70(16) . . ?
N3 C7 N5 108.67(15) . . ?
N3 C7 C6 120.87(16) . . ?
N5 C7 C6 130.45(16) . . ?
N4 C8 N5 110.29(16) . . ?
N4 C8 C9 124.19(17) . . ?
N5 C8 C9 125.51(16) . . ?
N8 C14 S2 178.18(18) . . ?
N9 C15 H15 118.6 . . ?
N9 C15 C16 122.86(16) . . ?
C16 C15 H15 118.6 . . ?
C15 C16 H16 120.4 . . ?
C17 C16 C15 119.20(17) . . ?
C17 C16 H16 120.4 . . ?
C16 C17 H17 120.6 . . ?
C16 C17 C18 118.88(17) . . ?
C18 C17 H17 120.6 . . ?
C17 C18 H18 120.8 . . ?
C19 C18 C17 118.49(16) . . ?
C19 C18 H18 120.8 . . ?
N9 C19 C18 123.30(16) . . ?
N9 C19 C20 110.39(15) . . ?
C18 C19 C20 126.31(16) . . ?
N10 C20 N12 109.35(15) . . ?
N10 C20 C19 118.84(16) . . ?
N12 C20 C19 131.78(16) . . ?
N11 C21 N12 109.49(15) . . ?
N11 C21 C22 124.31(16) . . ?
N12 C21 C22 126.19(16) . . ?
N14 C22 C21 117.33(16) . . ?
N14 C22 C26 123.34(17) . . ?
C26 C22 C21 119.32(16) . . ?
N14 C23 H23 117.9 . . ?
N14 C23 C24 124.19(17) . . ?
C24 C23 H23 117.9 . . ?
C23 C24 H24 120.9 . . ?
C23 C24 C25 118.29(17) . . ?
C25 C24 H24 120.9 . . ?
C24 C25 H25 120.6 . . ?
C26 C25 C24 118.74(18) . . ?
C26 C25 H25 120.6 . . ?
C22 C26 H26 120.6 . . ?
C25 C26 C22 118.79(17) . . ?
C25 C26 H26 120.6 . . ?
C10 N7 C9 116.63(17) . . ?
N7 C9 C8 116.18(16) . . ?
N7 C9 C13 123.97(17) . . ?
C13 C9 C8 119.84(17) . . ?
C9 C13 H13 121.0 . . ?
C9 C13 C12 118.08(18) . . ?
C12 C13 H13 121.0 . . ?
C13 C12 H12 120.6 . . ?
C11 C12 C13 118.77(19) . . ?
C11 C12 H12 120.6 . . ?
N7 C10 H10 118.2 . . ?
N7 C10 C11 123.59(18) . . ?
C11 C10 H10 118.2 . . ?
C12 C11 C10 118.93(18) . . ?
C12 C11 H11 120.5 . . ?
C10 C11 H11 120.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N6 H6A S1 0.90(2) 2.94(2) 3.3638(17) 110.6(16) 1_655 yes
N6 H6A N7 0.90(2) 2.13(2) 2.873(2) 139.4(18) . yes
N6 H6B S2 0.88(2) 2.67(2) 3.5340(18) 169.9(18) 3_666 yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N2 C2 C3 -178.42(13) . . . . ?
Fe1 N2 C6 C5 178.74(13) . . . . ?
Fe1 N2 C6 C7 -1.61(18) . . . . ?
Fe1 N3 N4 C8 164.77(13) . . . . ?
Fe1 N3 C7 N5 -168.78(11) . . . . ?
Fe1 N3 C7 C6 10.4(2) . . . . ?
Fe2 N9 C15 C16 178.00(13) . . . . ?
Fe2 N9 C19 C18 -178.32(14) . . . . ?
Fe2 N9 C19 C20 2.48(18) . . . . ?
Fe2 N10 N11 C21 -174.68(13) . . . . ?
Fe2 N10 C20 N12 175.68(11) . . . . ?
Fe2 N10 C20 C19 -6.0(2) . . . . ?
N2 C2 C3 C4 -0.2(3) . . . . ?
N2 C6 C7 N3 -5.9(2) . . . . ?
N2 C6 C7 N5 173.15(17) . . . . ?
N3 N4 C8 N5 -0.27(19) . . . . ?
N3 N4 C8 C9 -179.15(16) . . . . ?
N4 N3 C7 N5 -1.49(19) . . . . ?
N4 N3 C7 C6 177.71(15) . . . . ?
N4 C8 C9 N7 157.47(17) . . . . ?
N4 C8 C9 C13 -21.6(3) . . . . ?
N5 C8 C9 N7 -21.2(3) . . . . ?
N5 C8 C9 C13 159.73(17) . . . . ?
N6 N5 C7 N3 -179.20(15) . . . . ?
N6 N5 C7 C6 1.7(3) . . . . ?
N6 N5 C8 N4 179.90(16) . . . . ?
N6 N5 C8 C9 -1.2(3) . . . . ?
N9 C15 C16 C17 0.3(3) . . . . ?
N9 C19 C20 N10 2.4(2) . . . . ?
N9 C19 C20 N12 -179.78(17) . . . . ?
N10 N11 C21 N12 0.57(19) . . . . ?
N10 N11 C21 C22 -178.73(16) . . . . ?
N11 N10 C20 N12 -0.25(19) . . . . ?
N11 N10 C20 C19 178.06(15) . . . . ?
N11 C21 C22 N14 -173.51(16) . . . . ?
N11 C21 C22 C26 7.1(3) . . . . ?
N12 C21 C22 N14 7.3(3) . . . . ?
N12 C21 C22 C26 -172.08(17) . . . . ?
N13 N12 C20 N10 179.20(15) . . . . ?
N13 N12 C20 C19 1.2(3) . . . . ?
N13 N12 C21 N11 -179.19(16) . . . . ?
N13 N12 C21 C22 0.1(3) . . . . ?
N14 C22 C26 C25 -2.8(3) . . . . ?
N14 C23 C24 C25 -3.0(3) . . . . ?
C2 N2 C6 C5 -0.4(3) . . . . ?
C2 N2 C6 C7 179.24(15) . . . . ?
C2 C3 C4 C5 -0.5(3) . . . . ?
C3 C4 C5 C6 0.7(3) . . . . ?
C4 C5 C6 N2 -0.3(3) . . . . ?
C4 C5 C6 C7 -179.86(17) . . . . ?
C5 C6 C7 N3 173.78(17) . . . . ?
C5 C6 C7 N5 -7.2(3) . . . . ?
C6 N2 C2 C3 0.6(3) . . . . ?
C7 N3 N4 C8 1.09(19) . . . . ?
C7 N5 C8 N4 -0.61(19) . . . . ?
C7 N5 C8 C9 178.25(16) . . . . ?
C8 N5 C7 N3 1.29(19) . . . . ?
C8 N5 C7 C6 -177.81(18) . . . . ?
C8 C9 C13 C12 177.43(17) . . . . ?
C15 N9 C19 C18 0.9(3) . . . . ?
C15 N9 C19 C20 -178.26(15) . . . . ?
C15 C16 C17 C18 0.8(3) . . . . ?
C16 C17 C18 C19 -1.0(3) . . . . ?
C17 C18 C19 N9 0.2(3) . . . . ?
C17 C18 C19 C20 179.23(17) . . . . ?
C18 C19 C20 N10 -176.82(17) . . . . ?
C18 C19 C20 N12 1.0(3) . . . . ?
C19 N9 C15 C16 -1.2(3) . . . . ?
C20 N10 N11 C21 -0.20(19) . . . . ?
C20 N12 C21 N11 -0.71(19) . . . . ?
C20 N12 C21 C22 178.57(17) . . . . ?
C21 N12 C20 N10 0.58(19) . . . . ?
C21 N12 C20 C19 -177.43(18) . . . . ?
C21 C22 C26 C25 176.54(16) . . . . ?
C22 N14 C23 C24 1.1(3) . . . . ?
C23 N14 C22 C21 -177.53(16) . . . . ?
C23 N14 C22 C26 1.8(3) . . . . ?
C23 C24 C25 C26 1.8(3) . . . . ?
C24 C25 C26 C22 0.8(3) . . . . ?
N7 C9 C13 C12 -1.5(3) . . . . ?
N7 C10 C11 C12 -1.7(3) . . . . ?
C9 N7 C10 C11 1.1(3) . . . . ?
C9 C13 C12 C11 0.9(3) . . . . ?
C13 C12 C11 C10 0.6(3) . . . . ?
C10 N7 C9 C8 -178.48(16) . . . . ?
C10 N7 C9 C13 0.5(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_D_75K
_database_code_depnum_ccdc_archive 'CCDC 2086337'
loop_
_audit_author_name
_audit_author_address
'Hazel Sparkes'
;University of Bristol
United Kingdom
;
_audit_update_record             
;
2021-05-27 deposited with the CCDC.	2021-07-12 downloaded from the CCDC.
;
_audit_creation_date             2020-01-22
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C13 H10 Fe0.5 N7 S)'
_chemical_formula_sum            'C26 H20 Fe N14 S2'
_chemical_formula_weight         648.53
_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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.8076(3)
_cell_length_b                   15.7173(5)
_cell_length_c                   17.0045(5)
_cell_angle_alpha                90
_cell_angle_beta                 107.6570(10)
_cell_angle_gamma                90
_cell_volume                     2752.41(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9972
_cell_measurement_temperature    75(2)
_cell_measurement_theta_max      28.25
_cell_measurement_theta_min      2.36
_shelx_estimated_absorpt_T_max   0.890
_shelx_estimated_absorpt_T_min   0.754
_exptl_absorpt_coefficient_mu    0.747
_exptl_absorpt_correction_T_max  0.8898
_exptl_absorpt_correction_T_min  0.7543
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2008/1 (Bruker,2008) was used for absorption correction.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_av_unetI/netI     0.0321
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            16384
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         1.805
_diffrn_ambient_temperature      75(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker SMART CCD 1K area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 1K area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4807
_reflns_number_total             5631
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.341
_refine_diff_density_min         -0.380
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         5631
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0296
_refine_ls_restrained_S_all      1.027
_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)+(0.0280P)²+1.9802P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0693
_refine_ls_wR_factor_ref         0.0729
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C15(H15), C16(H16), C17(H17), C18(H18),
 C23(H23), C24(H24), C25(H25), C26(H26), C13(H13), C12(H12), C10(H10), C11(H11)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.000000 0.500000 0.000000 0.01051(9) Uani 1 2 d S . P . .
Fe2 Fe 0.000000 0.500000 0.500000 0.01013(9) Uani 1 2 d S . P . .
S1 S -0.16926(4) 0.43300(3) 0.22727(3) 0.01509(10) Uani 1 1 d . . . . .
S2 S 0.43453(4) 0.54884(3) 0.66781(3) 0.02094(11) Uani 1 1 d . . . . .
N1 N -0.04508(15) 0.46058(10) 0.10707(10) 0.0165(3) Uani 1 1 d . . . . .
N2 N 0.13111(14) 0.59894(9) 0.07294(9) 0.0126(3) Uani 1 1 d . . . . .
N3 N 0.18805(14) 0.44089(9) 0.03960(9) 0.0135(3) Uani 1 1 d . . . . .
N4 N 0.23852(14) 0.36581(9) 0.02165(9) 0.0147(3) Uani 1 1 d . . . . .
N5 N 0.39897(13) 0.45238(9) 0.08368(9) 0.0131(3) Uani 1 1 d . . . . .
N6 N 0.52435(15) 0.48721(10) 0.12072(11) 0.0175(3) Uani 1 1 d . . . . .
H6A H 0.578(2) 0.4544(14) 0.1004(13) 0.021 Uiso 1 1 d . U . . .
H6B H 0.543(2) 0.4757(14) 0.1742(15) 0.021 Uiso 1 1 d . U . . .
N8 N 0.17562(14) 0.52415(9) 0.57085(9) 0.0134(3) Uani 1 1 d . . . . .
N9 N 0.00675(13) 0.60125(9) 0.43046(9) 0.0117(3) Uani 1 1 d . . . . .
N10 N 0.07937(14) 0.44721(9) 0.42125(9) 0.0120(3) Uani 1 1 d . . . . .
N11 N 0.12372(14) 0.36825(9) 0.40737(9) 0.0125(3) Uani 1 1 d . . . . .
N12 N 0.16888(13) 0.46106(9) 0.32298(9) 0.0116(3) Uani 1 1 d . . . . .
N13 N 0.21022(17) 0.50141(10) 0.26099(10) 0.0162(3) Uani 1 1 d . . . . .
H13A H 0.150(2) 0.4855(13) 0.2141(14) 0.019 Uiso 1 1 d . U . . .
H13B H 0.279(2) 0.4768(14) 0.2594(13) 0.019 Uiso 1 1 d . U . . .
N14 N 0.29529(14) 0.32797(10) 0.25762(9) 0.0151(3) Uani 1 1 d . . . . .
C1 C -0.09865(17) 0.44900(11) 0.15641(11) 0.0134(4) Uani 1 1 d . . . . .
C2 C 0.09452(17) 0.67586(11) 0.09130(11) 0.0145(4) Uani 1 1 d . . . . .
H2 H 0.004746 0.689728 0.073101 0.017 Uiso 1 1 calc R U . . .
C3 C 0.18150(18) 0.73638(11) 0.13567(12) 0.0176(4) Uani 1 1 d . . . . .
H3 H 0.152037 0.790465 0.147425 0.021 Uiso 1 1 calc R U . . .
C4 C 0.31179(18) 0.71602(12) 0.16225(12) 0.0198(4) Uani 1 1 d . . . . .
H4 H 0.373585 0.756322 0.192424 0.024 Uiso 1 1 calc R U . . .
C5 C 0.35222(18) 0.63609(12) 0.14462(12) 0.0181(4) Uani 1 1 d . . . . .
H5 H 0.441434 0.620763 0.162969 0.022 Uiso 1 1 calc R U . . .
C6 C 0.25930(17) 0.57943(11) 0.09968(11) 0.0129(4) Uani 1 1 d . . . . .
C7 C 0.28479(17) 0.49302(11) 0.07598(11) 0.0129(4) Uani 1 1 d . . . . .
C8 C 0.36591(17) 0.37369(11) 0.04886(11) 0.0137(4) Uani 1 1 d . . . . .
C14 C 0.28282(17) 0.53302(11) 0.61144(11) 0.0135(4) Uani 1 1 d . . . . .
C15 C -0.03972(16) 0.67898(11) 0.43738(11) 0.0134(4) Uani 1 1 d . . . . .
H15 H -0.082718 0.687994 0.477812 0.016 Uiso 1 1 calc R U . . .
C16 C -0.02776(17) 0.74697(11) 0.38801(11) 0.0144(4) Uani 1 1 d . . . . .
H16 H -0.061400 0.801324 0.395032 0.017 Uiso 1 1 calc R U . . .
C17 C 0.03389(17) 0.73448(11) 0.32838(11) 0.0147(4) Uani 1 1 d . . . . .
H17 H 0.043723 0.780213 0.294242 0.018 Uiso 1 1 calc R U . . .
C18 C 0.08118(16) 0.65392(11) 0.31927(11) 0.0139(4) Uani 1 1 d . . . . .
H18 H 0.123029 0.643331 0.278523 0.017 Uiso 1 1 calc R U . . .
C19 C 0.06569(16) 0.58959(11) 0.37110(11) 0.0119(3) Uani 1 1 d . . . . .
C20 C 0.10671(16) 0.50173(11) 0.37024(11) 0.0118(3) Uani 1 1 d . . . . .
C21 C 0.17672(16) 0.37740(11) 0.34736(11) 0.0119(3) Uani 1 1 d . . . . .
C22 C 0.23381(16) 0.30755(11) 0.31280(11) 0.0125(4) Uani 1 1 d . . . . .
C23 C 0.34262(18) 0.26333(12) 0.22420(12) 0.0187(4) Uani 1 1 d . . . . .
H23 H 0.387980 0.276472 0.185833 0.022 Uiso 1 1 calc R U . . .
C24 C 0.32947(17) 0.17857(12) 0.24214(12) 0.0177(4) Uani 1 1 d . . . . .
H24 H 0.361380 0.134869 0.214878 0.021 Uiso 1 1 calc R U . . .
C25 C 0.26869(17) 0.15893(12) 0.30079(12) 0.0179(4) Uani 1 1 d . . . . .
H25 H 0.260031 0.101457 0.315611 0.022 Uiso 1 1 calc R U . . .
C26 C 0.22101(17) 0.22429(11) 0.33722(12) 0.0162(4) Uani 1 1 d . . . . .
H26 H 0.180139 0.212754 0.378279 0.019 Uiso 1 1 calc R U . . .
N7 N 0.57729(14) 0.33440(10) 0.04392(9) 0.0178(3) Uani 1 1 d . . . . .
C9 C 0.45766(17) 0.30758(12) 0.04052(11) 0.0155(4) Uani 1 1 d . . . . .
C13 C 0.41782(18) 0.22333(12) 0.02851(12) 0.0200(4) Uani 1 1 d . . . . .
H13 H 0.332833 0.207083 0.027818 0.024 Uiso 1 1 calc R U . . .
C12 C 0.5055(2) 0.16355(14) 0.01756(13) 0.0258(5) Uani 1 1 d . . . . .
H12 H 0.481364 0.105416 0.008386 0.031 Uiso 1 1 calc R U . . .
C10 C 0.66034(19) 0.27538(14) 0.03456(12) 0.0225(4) Uani 1 1 d . . . . .
H10 H 0.745975 0.292747 0.037883 0.027 Uiso 1 1 calc R U . . .
C11 C 0.62875(19) 0.19002(14) 0.02023(12) 0.0257(5) Uani 1 1 d . . . . .
H11 H 0.690546 0.150557 0.012401 0.031 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 2.1152(15) . ?
Fe1 N1 2.1153(15) 3_565 ?
Fe1 N2 2.2132(15) 3_565 ?
Fe1 N2 2.2132(15) . ?
Fe1 N3 2.1487(14) . ?
Fe1 N3 2.1487(14) 3_565 ?
Fe2 N8 1.9521(15) 3_566 ?
Fe2 N8 1.9521(15) . ?
Fe2 N9 1.9970(14) 3_566 ?
Fe2 N9 1.9970(14) . ?
Fe2 N10 1.9784(15) . ?
Fe2 N10 1.9784(14) 3_566 ?
S1 C1 1.6294(19) . ?
S2 C14 1.6478(19) . ?
N1 C1 1.169(2) . ?
N2 C2 1.338(2) . ?
N2 C6 1.356(2) . ?
N3 N4 1.373(2) . ?
N3 C7 1.325(2) . ?
N4 C8 1.318(2) . ?
N5 N6 1.419(2) . ?
N5 C7 1.360(2) . ?
N5 C8 1.371(2) . ?
N6 H6A 0.92(2) . ?
N6 H6B 0.89(2) . ?
N8 C14 1.163(2) . ?
N9 C15 1.340(2) . ?
N9 C19 1.359(2) . ?
N10 N11 1.376(2) . ?
N10 C20 1.315(2) . ?
N11 C21 1.321(2) . ?
N12 N13 1.414(2) . ?
N12 C20 1.354(2) . ?
N12 C21 1.374(2) . ?
N13 H13A 0.90(2) . ?
N13 H13B 0.85(2) . ?
N14 C22 1.343(2) . ?
N14 C23 1.339(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.388(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.380(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.392(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.386(2) . ?
C6 C7 1.466(2) . ?
C8 C9 1.472(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.389(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.386(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.392(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.384(2) . ?
C19 C20 1.452(2) . ?
C21 C22 1.467(2) . ?
C22 C26 1.392(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.384(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.385(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.378(3) . ?
C26 H26 0.9500 . ?
N7 C9 1.344(2) . ?
N7 C10 1.334(2) . ?
C9 C13 1.388(3) . ?
C13 H13 0.9500 . ?
C13 C12 1.387(3) . ?
C12 H12 0.9500 . ?
C12 C11 1.383(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.387(3) . ?
C11 H11 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Fe1 N1 180.0 . 3_565 ?
N1 Fe1 N2 90.07(6) 3_565 . ?
N1 Fe1 N2 90.06(6) . 3_565 ?
N1 Fe1 N2 89.93(6) . . ?
N1 Fe1 N2 89.94(6) 3_565 3_565 ?
N1 Fe1 N3 92.66(6) . . ?
N1 Fe1 N3 87.34(6) 3_565 . ?
N1 Fe1 N3 92.67(6) 3_565 3_565 ?
N1 Fe1 N3 87.33(6) . 3_565 ?
N2 Fe1 N2 180.00(5) 3_565 . ?
N3 Fe1 N2 75.18(5) . . ?
N3 Fe1 N2 104.82(5) . 3_565 ?
N3 Fe1 N2 75.18(5) 3_565 3_565 ?
N3 Fe1 N2 104.82(5) 3_565 . ?
N3 Fe1 N3 180.00(4) . 3_565 ?
N8 Fe2 N8 180.0 3_566 . ?
N8 Fe2 N9 89.59(6) 3_566 . ?
N8 Fe2 N9 89.59(6) . 3_566 ?
N8 Fe2 N9 90.41(6) . . ?
N8 Fe2 N9 90.41(6) 3_566 3_566 ?
N8 Fe2 N10 92.34(6) . 3_566 ?
N8 Fe2 N10 92.34(6) 3_566 . ?
N8 Fe2 N10 87.66(6) . . ?
N8 Fe2 N10 87.66(6) 3_566 3_566 ?
N9 Fe2 N9 180.00(8) . 3_566 ?
N10 Fe2 N9 99.66(6) . 3_566 ?
N10 Fe2 N9 80.34(6) 3_566 3_566 ?
N10 Fe2 N9 80.34(6) . . ?
N10 Fe2 N9 99.66(6) 3_566 . ?
N10 Fe2 N10 180.0 3_566 . ?
C1 N1 Fe1 163.09(14) . . ?
C2 N2 Fe1 125.54(12) . . ?
C2 N2 C6 118.06(15) . . ?
C6 N2 Fe1 116.39(11) . . ?
N4 N3 Fe1 134.74(11) . . ?
C7 N3 Fe1 114.62(11) . . ?
C7 N3 N4 108.96(14) . . ?
C8 N4 N3 106.52(14) . . ?
C7 N5 N6 125.29(15) . . ?
C7 N5 C8 105.79(14) . . ?
C8 N5 N6 128.92(14) . . ?
N5 N6 H6A 104.1(13) . . ?
N5 N6 H6B 105.6(14) . . ?
H6A N6 H6B 107.1(19) . . ?
C14 N8 Fe2 175.20(15) . . ?
C15 N9 Fe2 126.35(12) . . ?
C15 N9 C19 117.43(15) . . ?
C19 N9 Fe2 116.22(11) . . ?
N11 N10 Fe2 137.67(11) . . ?
C20 N10 Fe2 113.80(11) . . ?
C20 N10 N11 108.34(14) . . ?
C21 N11 N10 106.83(14) . . ?
C20 N12 N13 123.83(14) . . ?
C20 N12 C21 105.60(14) . . ?
C21 N12 N13 130.54(15) . . ?
N12 N13 H13A 103.3(14) . . ?
N12 N13 H13B 107.4(15) . . ?
H13A N13 H13B 104(2) . . ?
C23 N14 C22 116.67(16) . . ?
N1 C1 S1 178.33(17) . . ?
N2 C2 H2 118.4 . . ?
N2 C2 C3 123.13(17) . . ?
C3 C2 H2 118.4 . . ?
C2 C3 H3 120.8 . . ?
C4 C3 C2 118.34(17) . . ?
C4 C3 H3 120.8 . . ?
C3 C4 H4 120.2 . . ?
C3 C4 C5 119.64(17) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 H5 120.8 . . ?
C6 C5 C4 118.45(17) . . ?
C6 C5 H5 120.8 . . ?
N2 C6 C5 122.38(16) . . ?
N2 C6 C7 112.05(15) . . ?
C5 C6 C7 125.57(16) . . ?
N3 C7 N5 108.61(15) . . ?
N3 C7 C6 120.91(15) . . ?
N5 C7 C6 130.48(16) . . ?
N4 C8 N5 110.11(15) . . ?
N4 C8 C9 124.19(16) . . ?
N5 C8 C9 125.68(16) . . ?
N8 C14 S2 178.11(17) . . ?
N9 C15 H15 118.6 . . ?
N9 C15 C16 122.86(17) . . ?
C16 C15 H15 118.6 . . ?
C15 C16 H16 120.4 . . ?
C17 C16 C15 119.12(16) . . ?
C17 C16 H16 120.4 . . ?
C16 C17 H17 120.5 . . ?
C16 C17 C18 119.00(16) . . ?
C18 C17 H17 120.5 . . ?
C17 C18 H18 120.8 . . ?
C19 C18 C17 118.31(17) . . ?
C19 C18 H18 120.8 . . ?
N9 C19 C18 123.28(16) . . ?
N9 C19 C20 110.43(15) . . ?
C18 C19 C20 126.29(16) . . ?
N10 C20 N12 109.58(15) . . ?
N10 C20 C19 118.86(16) . . ?
N12 C20 C19 131.53(16) . . ?
N11 C21 N12 109.63(15) . . ?
N11 C21 C22 124.18(16) . . ?
N12 C21 C22 126.19(16) . . ?
N14 C22 C21 117.29(15) . . ?
N14 C22 C26 123.23(16) . . ?
C26 C22 C21 119.47(16) . . ?
N14 C23 H23 118.0 . . ?
N14 C23 C24 123.98(18) . . ?
C24 C23 H23 118.0 . . ?
C23 C24 H24 120.8 . . ?
C23 C24 C25 118.44(17) . . ?
C25 C24 H24 120.8 . . ?
C24 C25 H25 120.6 . . ?
C26 C25 C24 118.77(17) . . ?
C26 C25 H25 120.6 . . ?
C22 C26 H26 120.6 . . ?
C25 C26 C22 118.82(17) . . ?
C25 C26 H26 120.6 . . ?
C10 N7 C9 116.75(17) . . ?
N7 C9 C8 116.20(16) . . ?
N7 C9 C13 123.83(17) . . ?
C13 C9 C8 119.96(16) . . ?
C9 C13 H13 120.9 . . ?
C12 C13 C9 118.17(18) . . ?
C12 C13 H13 120.9 . . ?
C13 C12 H12 120.6 . . ?
C11 C12 C13 118.84(19) . . ?
C11 C12 H12 120.6 . . ?
N7 C10 H10 118.1 . . ?
N7 C10 C11 123.70(18) . . ?
C11 C10 H10 118.1 . . ?
C12 C11 C10 118.69(18) . . ?
C12 C11 H11 120.7 . . ?
C10 C11 H11 120.7 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N6 H6A S1 0.92(2) 2.94(2) 3.3666(16) 109.9(15) 1_655 yes
N6 H6A N7 0.92(2) 2.12(2) 2.873(2) 139.1(18) . yes
N6 H6B S2 0.89(2) 2.65(2) 3.5328(19) 171.3(18) 3_666 yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N2 C2 C3 -178.36(13) . . . . ?
Fe1 N2 C6 C5 178.77(14) . . . . ?
Fe1 N2 C6 C7 -1.73(18) . . . . ?
Fe1 N3 N4 C8 164.73(13) . . . . ?
Fe1 N3 C7 N5 -168.61(11) . . . . ?
Fe1 N3 C7 C6 10.5(2) . . . . ?
Fe2 N9 C15 C16 178.03(13) . . . . ?
Fe2 N9 C19 C18 -178.31(13) . . . . ?
Fe2 N9 C19 C20 2.40(18) . . . . ?
Fe2 N10 N11 C21 -174.75(13) . . . . ?
Fe2 N10 C20 N12 175.61(11) . . . . ?
Fe2 N10 C20 C19 -6.0(2) . . . . ?
N2 C2 C3 C4 -0.2(3) . . . . ?
N2 C6 C7 N3 -5.8(2) . . . . ?
N2 C6 C7 N5 173.04(17) . . . . ?
N3 N4 C8 N5 -0.28(19) . . . . ?
N3 N4 C8 C9 -178.84(16) . . . . ?
N4 N3 C7 N5 -1.17(19) . . . . ?
N4 N3 C7 C6 177.93(15) . . . . ?
N4 C8 C9 N7 157.30(17) . . . . ?
N4 C8 C9 C13 -21.7(3) . . . . ?
N5 C8 C9 N7 -21.0(3) . . . . ?
N5 C8 C9 C13 160.00(18) . . . . ?
N6 N5 C7 N3 -179.07(16) . . . . ?
N6 N5 C7 C6 1.9(3) . . . . ?
N6 N5 C8 N4 179.63(16) . . . . ?
N6 N5 C8 C9 -1.8(3) . . . . ?
N9 C15 C16 C17 0.5(3) . . . . ?
N9 C19 C20 N10 2.4(2) . . . . ?
N9 C19 C20 N12 -179.62(17) . . . . ?
N10 N11 C21 N12 0.78(18) . . . . ?
N10 N11 C21 C22 -178.85(15) . . . . ?
N11 N10 C20 N12 -0.33(19) . . . . ?
N11 N10 C20 C19 178.06(14) . . . . ?
N11 C21 C22 N14 -173.67(16) . . . . ?
N11 C21 C22 C26 7.1(3) . . . . ?
N12 C21 C22 N14 6.8(3) . . . . ?
N12 C21 C22 C26 -172.46(16) . . . . ?
N13 N12 C20 N10 179.12(15) . . . . ?
N13 N12 C20 C19 1.0(3) . . . . ?
N13 N12 C21 N11 -179.15(16) . . . . ?
N13 N12 C21 C22 0.5(3) . . . . ?
N14 C22 C26 C25 -2.8(3) . . . . ?
N14 C23 C24 C25 -2.9(3) . . . . ?
C2 N2 C6 C5 -0.2(3) . . . . ?
C2 N2 C6 C7 179.32(15) . . . . ?
C2 C3 C4 C5 -0.4(3) . . . . ?
C3 C4 C5 C6 0.7(3) . . . . ?
C4 C5 C6 N2 -0.4(3) . . . . ?
C4 C5 C6 C7 -179.84(17) . . . . ?
C5 C6 C7 N3 173.64(18) . . . . ?
C5 C6 C7 N5 -7.5(3) . . . . ?
C6 N2 C2 C3 0.5(3) . . . . ?
C7 N3 N4 C8 0.89(19) . . . . ?
C7 N5 C8 N4 -0.4(2) . . . . ?
C7 N5 C8 C9 178.12(17) . . . . ?
C8 N5 C7 N3 0.97(19) . . . . ?
C8 N5 C7 C6 -178.01(18) . . . . ?
C8 C9 C13 C12 177.39(17) . . . . ?
C15 N9 C19 C18 1.0(2) . . . . ?
C15 N9 C19 C20 -178.28(15) . . . . ?
C15 C16 C17 C18 0.5(3) . . . . ?
C16 C17 C18 C19 -0.7(3) . . . . ?
C17 C18 C19 N9 -0.1(3) . . . . ?
C17 C18 C19 C20 179.10(16) . . . . ?
C18 C19 C20 N10 -176.85(16) . . . . ?
C18 C19 C20 N12 1.1(3) . . . . ?
C19 N9 C15 C16 -1.2(2) . . . . ?
C20 N10 N11 C21 -0.28(18) . . . . ?
C20 N12 C21 N11 -0.97(19) . . . . ?
C20 N12 C21 C22 178.65(16) . . . . ?
C21 N12 C20 N10 0.78(19) . . . . ?
C21 N12 C20 C19 -177.33(17) . . . . ?
C21 C22 C26 C25 176.36(16) . . . . ?
C22 N14 C23 C24 1.2(3) . . . . ?
C23 N14 C22 C21 -177.52(15) . . . . ?
C23 N14 C22 C26 1.7(3) . . . . ?
C23 C24 C25 C26 1.6(3) . . . . ?
C24 C25 C26 C22 1.0(3) . . . . ?
N7 C9 C13 C12 -1.5(3) . . . . ?
N7 C10 C11 C12 -1.8(3) . . . . ?
C9 N7 C10 C11 1.3(3) . . . . ?
C9 C13 C12 C11 0.9(3) . . . . ?
C13 C12 C11 C10 0.6(3) . . . . ?
C10 N7 C9 C8 -178.51(16) . . . . ?
C10 N7 C9 C13 0.4(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_D_30K
_database_code_depnum_ccdc_archive 'CCDC 2086339'
loop_
_audit_author_name
_audit_author_address
'Hazel Sparkes'
;University of Bristol
United Kingdom
;
_audit_update_record             
;
2021-05-27 deposited with the CCDC.	2021-07-12 downloaded from the CCDC.
;
_audit_creation_date             2020-01-22
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C13 H10 Fe0.5 N7 S)'
_chemical_formula_sum            'C26 H20 Fe N14 S2'
_chemical_formula_weight         648.53
_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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.8082(4)
_cell_length_b                   15.6979(5)
_cell_length_c                   16.9850(6)
_cell_angle_alpha                90
_cell_angle_beta                 107.6180(10)
_cell_angle_gamma                90
_cell_volume                     2746.61(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9005
_cell_measurement_temperature    30(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.38
_shelx_estimated_absorpt_T_max   0.890
_shelx_estimated_absorpt_T_min   0.754
_exptl_absorpt_coefficient_mu    0.749
_exptl_absorpt_correction_T_max  0.7446
_exptl_absorpt_correction_T_min  0.5168
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2006/1 (Bruker,2006) was used for absorption correction.
R(int) was 0.0528 before and 0.0343 after correction.
The Ratio of minimum to maximum transmission is 0.6941.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_av_unetI/netI     0.0245
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            31139
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.367
_diffrn_reflns_theta_min         1.807
_diffrn_ambient_temperature      30(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker SMART CCD 1K area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 1K area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4993
_reflns_number_total             5621
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.336
_refine_diff_density_min         -0.450
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         5621
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0336
_refine_ls_R_factor_gt           0.0279
_refine_ls_restrained_S_all      1.039
_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)+(0.0259P)²+2.4356P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0646
_refine_ls_wR_factor_ref         0.0673
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C15(H15), C16(H16), C17(H17), C18(H18),
 C23(H23), C24(H24), C25(H25), C26(H26), C13(H13), C12(H12), C10(H10), C11(H11)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.000000 0.500000 0.000000 0.00769(8) Uani 1 2 d S . P . .
Fe2 Fe 0.000000 0.500000 0.500000 0.00737(8) Uani 1 2 d S . P . .
S1 S -0.16985(4) 0.43295(3) 0.22747(2) 0.01087(9) Uani 1 1 d . . . . .
S2 S 0.43470(4) 0.54909(3) 0.66784(3) 0.01344(10) Uani 1 1 d . . . . .
N1 N -0.04441(14) 0.46041(9) 0.10748(9) 0.0120(3) Uani 1 1 d . . . . .
N2 N 0.13083(13) 0.59914(9) 0.07276(8) 0.0093(3) Uani 1 1 d . . . . .
N3 N 0.18838(13) 0.44109(9) 0.03928(8) 0.0103(3) Uani 1 1 d . . . . .
N4 N 0.23891(13) 0.36608(9) 0.02102(9) 0.0106(3) Uani 1 1 d . . . . .
N5 N 0.39941(13) 0.45286(9) 0.08346(8) 0.0096(3) Uani 1 1 d . . . . .
N6 N 0.52458(14) 0.48759(9) 0.12053(10) 0.0122(3) Uani 1 1 d . . . . .
H6A H 0.5449(19) 0.4759(13) 0.1743(13) 0.015 Uiso 1 1 d . U . . .
H6B H 0.5781(19) 0.4552(13) 0.1007(12) 0.015 Uiso 1 1 d . U . . .
N8 N 0.17559(13) 0.52444(9) 0.57077(8) 0.0103(3) Uani 1 1 d . . . . .
N9 N 0.00611(13) 0.60138(9) 0.43037(8) 0.0087(3) Uani 1 1 d . . . . .
N10 N 0.07966(13) 0.44722(8) 0.42115(8) 0.0089(3) Uani 1 1 d . . . . .
N11 N 0.12420(13) 0.36834(9) 0.40725(8) 0.0095(3) Uani 1 1 d . . . . .
N12 N 0.16856(13) 0.46138(9) 0.32245(8) 0.0087(3) Uani 1 1 d . . . . .
N13 N 0.21005(15) 0.50201(9) 0.26030(9) 0.0116(3) Uani 1 1 d . . . . .
H13A H 0.151(2) 0.4873(12) 0.2123(13) 0.014 Uiso 1 1 d . U . . .
H13B H 0.284(2) 0.4766(13) 0.2610(12) 0.014 Uiso 1 1 d . U . . .
N14 N 0.29655(13) 0.32862(9) 0.25727(8) 0.0110(3) Uani 1 1 d . . . . .
C1 C -0.09837(16) 0.44885(10) 0.15683(10) 0.0103(3) Uani 1 1 d . . . . .
C2 C 0.09367(16) 0.67611(10) 0.09107(10) 0.0108(3) Uani 1 1 d . . . . .
H2 H 0.003826 0.689758 0.073056 0.013 Uiso 1 1 calc R U . . .
C3 C 0.18077(17) 0.73697(11) 0.13530(10) 0.0122(3) Uani 1 1 d . . . . .
H3 H 0.151209 0.791169 0.146874 0.015 Uiso 1 1 calc R U . . .
C4 C 0.31123(17) 0.71677(11) 0.16199(10) 0.0133(3) Uani 1 1 d . . . . .
H4 H 0.372809 0.757192 0.192227 0.016 Uiso 1 1 calc R U . . .
C5 C 0.35197(16) 0.63692(11) 0.14437(10) 0.0123(3) Uani 1 1 d . . . . .
H5 H 0.441233 0.621765 0.162690 0.015 Uiso 1 1 calc R U . . .
C6 C 0.25919(16) 0.57988(10) 0.09938(10) 0.0096(3) Uani 1 1 d . . . . .
C7 C 0.28508(16) 0.49331(10) 0.07557(10) 0.0094(3) Uani 1 1 d . . . . .
C8 C 0.36625(16) 0.37392(10) 0.04819(10) 0.0098(3) Uani 1 1 d . . . . .
C14 C 0.28254(16) 0.53322(10) 0.61142(10) 0.0102(3) Uani 1 1 d . . . . .
C15 C -0.04085(15) 0.67913(10) 0.43729(10) 0.0100(3) Uani 1 1 d . . . . .
H15 H -0.083816 0.688044 0.477819 0.012 Uiso 1 1 calc R U . . .
C16 C -0.02933(16) 0.74736(10) 0.38764(10) 0.0110(3) Uani 1 1 d . . . . .
H16 H -0.063496 0.801679 0.394439 0.013 Uiso 1 1 calc R U . . .
C17 C 0.03284(16) 0.73485(10) 0.32802(10) 0.0109(3) Uani 1 1 d . . . . .
H17 H 0.042731 0.780675 0.293894 0.013 Uiso 1 1 calc R U . . .
C18 C 0.08027(16) 0.65465(10) 0.31895(10) 0.0107(3) Uani 1 1 d . . . . .
H18 H 0.122315 0.644257 0.278206 0.013 Uiso 1 1 calc R U . . .
C19 C 0.06491(15) 0.58979(10) 0.37082(10) 0.0092(3) Uani 1 1 d . . . . .
C20 C 0.10634(15) 0.50215(10) 0.36988(10) 0.0088(3) Uani 1 1 d . . . . .
C21 C 0.17712(15) 0.37793(10) 0.34703(10) 0.0095(3) Uani 1 1 d . . . . .
C22 C 0.23459(15) 0.30799(10) 0.31229(10) 0.0093(3) Uani 1 1 d . . . . .
C23 C 0.34424(16) 0.26404(11) 0.22393(10) 0.0128(3) Uani 1 1 d . . . . .
H23 H 0.390263 0.277391 0.185929 0.015 Uiso 1 1 calc R U . . .
C24 C 0.33072(16) 0.17884(11) 0.24136(10) 0.0129(3) Uani 1 1 d . . . . .
H24 H 0.362557 0.135206 0.213884 0.015 Uiso 1 1 calc R U . . .
C25 C 0.26930(16) 0.15896(11) 0.30012(10) 0.0126(3) Uani 1 1 d . . . . .
H25 H 0.260639 0.101378 0.314844 0.015 Uiso 1 1 calc R U . . .
C26 C 0.22126(16) 0.22425(11) 0.33660(10) 0.0119(3) Uani 1 1 d . . . . .
H26 H 0.179907 0.212599 0.377460 0.014 Uiso 1 1 calc R U . . .
N7 N 0.57801(14) 0.33478(9) 0.04381(8) 0.0121(3) Uani 1 1 d . . . . .
C9 C 0.45821(16) 0.30792(11) 0.04007(10) 0.0108(3) Uani 1 1 d . . . . .
C13 C 0.41828(17) 0.22331(11) 0.02776(10) 0.0133(3) Uani 1 1 d . . . . .
H13 H 0.333155 0.206992 0.026711 0.016 Uiso 1 1 calc R U . . .
C12 C 0.50632(17) 0.16355(12) 0.01707(11) 0.0163(4) Uani 1 1 d . . . . .
H12 H 0.482194 0.105370 0.007606 0.020 Uiso 1 1 calc R U . . .
C10 C 0.66161(17) 0.27557(12) 0.03455(10) 0.0145(4) Uani 1 1 d . . . . .
H10 H 0.747203 0.293007 0.037834 0.017 Uiso 1 1 calc R U . . .
C11 C 0.63000(17) 0.19009(12) 0.02041(11) 0.0158(4) Uani 1 1 d . . . . .
H11 H 0.692101 0.150477 0.013155 0.019 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 2.1166(14) . ?
Fe1 N1 2.1166(14) 3_565 ?
Fe1 N2 2.2115(14) 3_565 ?
Fe1 N2 2.2116(14) . ?
Fe1 N3 2.1502(14) 3_565 ?
Fe1 N3 2.1503(14) . ?
Fe2 N8 1.9527(14) . ?
Fe2 N8 1.9527(14) 3_566 ?
Fe2 N9 1.9958(13) 3_566 ?
Fe2 N9 1.9958(13) . ?
Fe2 N10 1.9798(13) . ?
Fe2 N10 1.9797(13) 3_566 ?
S1 C1 1.6309(17) . ?
S2 C14 1.6526(17) . ?
N1 C1 1.171(2) . ?
N2 C2 1.339(2) . ?
N2 C6 1.357(2) . ?
N3 N4 1.3724(19) . ?
N3 C7 1.324(2) . ?
N4 C8 1.318(2) . ?
N5 N6 1.4172(19) . ?
N5 C7 1.359(2) . ?
N5 C8 1.376(2) . ?
N6 H6A 0.89(2) . ?
N6 H6B 0.91(2) . ?
N8 C14 1.161(2) . ?
N9 C15 1.341(2) . ?
N9 C19 1.360(2) . ?
N10 N11 1.3745(19) . ?
N10 C20 1.318(2) . ?
N11 C21 1.323(2) . ?
N12 N13 1.4173(19) . ?
N12 C20 1.356(2) . ?
N12 C21 1.370(2) . ?
N13 H13A 0.90(2) . ?
N13 H13B 0.89(2) . ?
N14 C22 1.344(2) . ?
N14 C23 1.338(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.391(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.381(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.391(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.388(2) . ?
C6 C7 1.469(2) . ?
C8 C9 1.471(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.392(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.388(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.385(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.389(2) . ?
C19 C20 1.448(2) . ?
C21 C22 1.470(2) . ?
C22 C26 1.398(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.387(2) . ?
C24 H24 0.9500 . ?
C24 C25 1.391(2) . ?
C25 H25 0.9500 . ?
C25 C26 1.378(2) . ?
C26 H26 0.9500 . ?
N7 C9 1.345(2) . ?
N7 C10 1.338(2) . ?
C9 C13 1.393(2) . ?
C13 H13 0.9500 . ?
C13 C12 1.387(2) . ?
C12 H12 0.9500 . ?
C12 C11 1.385(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.388(3) . ?
C11 H11 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Fe1 N1 180.0 . 3_565 ?
N1 Fe1 N2 89.90(5) 3_565 3_565 ?
N1 Fe1 N2 89.90(5) . . ?
N1 Fe1 N2 90.10(5) . 3_565 ?
N1 Fe1 N2 90.10(5) 3_565 . ?
N1 Fe1 N3 87.32(5) . 3_565 ?
N1 Fe1 N3 92.68(5) . . ?
N1 Fe1 N3 92.68(5) 3_565 3_565 ?
N1 Fe1 N3 87.32(5) 3_565 . ?
N2 Fe1 N2 180.0 3_565 . ?
N3 Fe1 N2 104.83(5) 3_565 . ?
N3 Fe1 N2 75.17(5) 3_565 3_565 ?
N3 Fe1 N2 104.83(5) . 3_565 ?
N3 Fe1 N2 75.17(5) . . ?
N3 Fe1 N3 180.0 3_565 . ?
N8 Fe2 N8 180.0 . 3_566 ?
N8 Fe2 N9 90.45(6) . . ?
N8 Fe2 N9 90.45(6) 3_566 3_566 ?
N8 Fe2 N9 89.55(5) 3_566 . ?
N8 Fe2 N9 89.55(5) . 3_566 ?
N8 Fe2 N10 87.59(6) 3_566 3_566 ?
N8 Fe2 N10 87.59(6) . . ?
N8 Fe2 N10 92.41(6) 3_566 . ?
N8 Fe2 N10 92.41(6) . 3_566 ?
N9 Fe2 N9 180.00(8) . 3_566 ?
N10 Fe2 N9 99.57(5) 3_566 . ?
N10 Fe2 N9 80.42(5) . . ?
N10 Fe2 N9 80.42(5) 3_566 3_566 ?
N10 Fe2 N9 99.58(5) . 3_566 ?
N10 Fe2 N10 180.0 3_566 . ?
C1 N1 Fe1 162.72(13) . . ?
C2 N2 Fe1 125.36(11) . . ?
C2 N2 C6 118.16(14) . . ?
C6 N2 Fe1 116.47(11) . . ?
N4 N3 Fe1 134.68(11) . . ?
C7 N3 Fe1 114.70(11) . . ?
C7 N3 N4 108.92(13) . . ?
C8 N4 N3 106.59(13) . . ?
C7 N5 N6 125.53(14) . . ?
C7 N5 C8 105.58(13) . . ?
C8 N5 N6 128.89(14) . . ?
N5 N6 H6A 106.4(13) . . ?
N5 N6 H6B 104.5(13) . . ?
H6A N6 H6B 106.1(18) . . ?
C14 N8 Fe2 175.09(14) . . ?
C15 N9 Fe2 126.35(11) . . ?
C15 N9 C19 117.49(14) . . ?
C19 N9 Fe2 116.16(11) . . ?
N11 N10 Fe2 137.71(11) . . ?
C20 N10 Fe2 113.58(11) . . ?
C20 N10 N11 108.53(13) . . ?
C21 N11 N10 106.63(13) . . ?
C20 N12 N13 123.76(13) . . ?
C20 N12 C21 105.68(13) . . ?
C21 N12 N13 130.55(14) . . ?
N12 N13 H13A 105.2(13) . . ?
N12 N13 H13B 105.8(13) . . ?
H13A N13 H13B 106.5(18) . . ?
C23 N14 C22 116.65(14) . . ?
N1 C1 S1 178.48(15) . . ?
N2 C2 H2 118.5 . . ?
N2 C2 C3 122.92(15) . . ?
C3 C2 H2 118.5 . . ?
C2 C3 H3 120.8 . . ?
C4 C3 C2 118.45(15) . . ?
C4 C3 H3 120.8 . . ?
C3 C4 H4 120.2 . . ?
C3 C4 C5 119.65(16) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 H5 120.8 . . ?
C6 C5 C4 118.47(15) . . ?
C6 C5 H5 120.8 . . ?
N2 C6 C5 122.35(15) . . ?
N2 C6 C7 112.04(14) . . ?
C5 C6 C7 125.61(15) . . ?
N3 C7 N5 108.81(14) . . ?
N3 C7 C6 120.77(14) . . ?
N5 C7 C6 130.41(15) . . ?
N4 C8 N5 110.08(14) . . ?
N4 C8 C9 124.40(15) . . ?
N5 C8 C9 125.52(15) . . ?
N8 C14 S2 177.98(16) . . ?
N9 C15 H15 118.6 . . ?
N9 C15 C16 122.80(15) . . ?
C16 C15 H15 118.6 . . ?
C15 C16 H16 120.5 . . ?
C17 C16 C15 119.00(15) . . ?
C17 C16 H16 120.5 . . ?
C16 C17 H17 120.4 . . ?
C18 C17 C16 119.13(15) . . ?
C18 C17 H17 120.4 . . ?
C17 C18 H18 120.8 . . ?
C17 C18 C19 118.45(15) . . ?
C19 C18 H18 120.8 . . ?
N9 C19 C18 123.11(15) . . ?
N9 C19 C20 110.54(14) . . ?
C18 C19 C20 126.34(15) . . ?
N10 C20 N12 109.32(14) . . ?
N10 C20 C19 118.94(14) . . ?
N12 C20 C19 131.71(15) . . ?
N11 C21 N12 109.84(14) . . ?
N11 C21 C22 124.02(15) . . ?
N12 C21 C22 126.14(15) . . ?
N14 C22 C21 117.34(14) . . ?
N14 C22 C26 123.34(15) . . ?
C26 C22 C21 119.32(15) . . ?
N14 C23 H23 117.9 . . ?
N14 C23 C24 124.14(16) . . ?
C24 C23 H23 117.9 . . ?
C23 C24 H24 120.9 . . ?
C23 C24 C25 118.25(16) . . ?
C25 C24 H24 120.9 . . ?
C24 C25 H25 120.6 . . ?
C26 C25 C24 118.84(16) . . ?
C26 C25 H25 120.6 . . ?
C22 C26 H26 120.7 . . ?
C25 C26 C22 118.67(15) . . ?
C25 C26 H26 120.7 . . ?
C10 N7 C9 116.83(15) . . ?
N7 C9 C8 116.30(15) . . ?
N7 C9 C13 123.80(15) . . ?
C13 C9 C8 119.89(15) . . ?
C9 C13 H13 120.9 . . ?
C12 C13 C9 118.10(16) . . ?
C12 C13 H13 120.9 . . ?
C13 C12 H12 120.6 . . ?
C11 C12 C13 118.89(17) . . ?
C11 C12 H12 120.6 . . ?
N7 C10 H10 118.2 . . ?
N7 C10 C11 123.52(16) . . ?
C11 C10 H10 118.2 . . ?
C12 C11 C10 118.83(16) . . ?
C12 C11 H11 120.6 . . ?
C10 C11 H11 120.6 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N6 H6A S2 0.89(2) 2.65(2) 3.5339(16) 170.2(17) 3_666 yes
N6 H6B S1 0.91(2) 2.94(2) 3.3633(15) 110.4(14) 1_655 yes
N6 H6B N7 0.91(2) 2.12(2) 2.871(2) 139.0(17) . yes
N13 H13B N14 0.89(2) 2.33(2) 2.883(2) 120.7(16) . yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N2 C2 C3 -178.23(12) . . . . ?
Fe1 N2 C6 C5 178.84(12) . . . . ?
Fe1 N2 C6 C7 -1.68(17) . . . . ?
Fe1 N3 N4 C8 164.89(12) . . . . ?
Fe1 N3 C7 N5 -168.90(10) . . . . ?
Fe1 N3 C7 C6 10.44(19) . . . . ?
Fe2 N9 C15 C16 178.08(12) . . . . ?
Fe2 N9 C19 C18 -178.10(12) . . . . ?
Fe2 N9 C19 C20 2.35(17) . . . . ?
Fe2 N10 N11 C21 -174.80(12) . . . . ?
Fe2 N10 C20 N12 175.74(10) . . . . ?
Fe2 N10 C20 C19 -5.85(19) . . . . ?
N2 C2 C3 C4 -0.5(2) . . . . ?
N2 C6 C7 N3 -5.8(2) . . . . ?
N2 C6 C7 N5 173.34(16) . . . . ?
N3 N4 C8 N5 -0.28(17) . . . . ?
N3 N4 C8 C9 -179.18(14) . . . . ?
N4 N3 C7 N5 -1.53(18) . . . . ?
N4 N3 C7 C6 177.81(14) . . . . ?
N4 C8 C9 N7 157.57(15) . . . . ?
N4 C8 C9 C13 -21.3(2) . . . . ?
N5 C8 C9 N7 -21.2(2) . . . . ?
N5 C8 C9 C13 159.95(16) . . . . ?
N6 N5 C7 N3 -178.92(14) . . . . ?
N6 N5 C7 C6 1.8(3) . . . . ?
N6 N5 C8 N4 179.63(15) . . . . ?
N6 N5 C8 C9 -1.5(3) . . . . ?
N9 C15 C16 C17 0.3(2) . . . . ?
N9 C19 C20 N10 2.3(2) . . . . ?
N9 C19 C20 N12 -179.66(16) . . . . ?
N10 N11 C21 N12 0.53(17) . . . . ?
N10 N11 C21 C22 -178.86(14) . . . . ?
N11 N10 C20 N12 -0.38(18) . . . . ?
N11 N10 C20 C19 178.03(13) . . . . ?
N11 C21 C22 N14 -173.35(15) . . . . ?
N11 C21 C22 C26 7.5(2) . . . . ?
N12 C21 C22 N14 7.4(2) . . . . ?
N12 C21 C22 C26 -171.82(15) . . . . ?
N13 N12 C20 N10 179.45(14) . . . . ?
N13 N12 C20 C19 1.3(3) . . . . ?
N13 N12 C21 N11 -179.40(15) . . . . ?
N13 N12 C21 C22 0.0(3) . . . . ?
N14 C22 C26 C25 -2.7(2) . . . . ?
N14 C23 C24 C25 -3.3(3) . . . . ?
C2 N2 C6 C5 -0.1(2) . . . . ?
C2 N2 C6 C7 179.37(14) . . . . ?
C2 C3 C4 C5 -0.1(2) . . . . ?
C3 C4 C5 C6 0.6(2) . . . . ?
C4 C5 C6 N2 -0.5(2) . . . . ?
C4 C5 C6 C7 -179.89(15) . . . . ?
C5 C6 C7 N3 173.62(16) . . . . ?
C5 C6 C7 N5 -7.2(3) . . . . ?
C6 N2 C2 C3 0.6(2) . . . . ?
C7 N3 N4 C8 1.12(17) . . . . ?
C7 N5 C8 N4 -0.63(18) . . . . ?
C7 N5 C8 C9 178.26(15) . . . . ?
C8 N5 C7 N3 1.32(17) . . . . ?
C8 N5 C7 C6 -177.93(16) . . . . ?
C8 C9 C13 C12 177.44(15) . . . . ?
C15 N9 C19 C18 1.3(2) . . . . ?
C15 N9 C19 C20 -178.23(14) . . . . ?
C15 C16 C17 C18 0.8(2) . . . . ?
C16 C17 C18 C19 -0.7(2) . . . . ?
C17 C18 C19 N9 -0.3(2) . . . . ?
C17 C18 C19 C20 179.14(15) . . . . ?
C18 C19 C20 N10 -177.19(15) . . . . ?
C18 C19 C20 N12 0.8(3) . . . . ?
C19 N9 C15 C16 -1.3(2) . . . . ?
C20 N10 N11 C21 -0.09(17) . . . . ?
C20 N12 C21 N11 -0.75(17) . . . . ?
C20 N12 C21 C22 178.62(15) . . . . ?
C21 N12 C20 N10 0.68(17) . . . . ?
C21 N12 C20 C19 -177.45(17) . . . . ?
C21 C22 C26 C25 176.43(15) . . . . ?
C22 N14 C23 C24 1.5(2) . . . . ?
C23 N14 C22 C21 -177.64(14) . . . . ?
C23 N14 C22 C26 1.5(2) . . . . ?
C23 C24 C25 C26 1.9(2) . . . . ?
C24 C25 C26 C22 0.8(2) . . . . ?
N7 C9 C13 C12 -1.4(3) . . . . ?
N7 C10 C11 C12 -1.2(3) . . . . ?
C9 N7 C10 C11 1.0(2) . . . . ?
C9 C13 C12 C11 1.0(3) . . . . ?
C13 C12 C11 C10 0.2(3) . . . . ?
C10 N7 C9 C8 -178.48(14) . . . . ?
C10 N7 C9 C13 0.4(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_D_250K
_database_code_depnum_ccdc_archive 'CCDC 2086330'
loop_
_audit_author_name
_audit_author_address
'Hazel Sparkes'
;University of Bristol
United Kingdom
;
_audit_update_record             
;
2021-05-27 deposited with the CCDC.	2021-07-12 downloaded from the CCDC.
;
_audit_creation_date             2020-01-21
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C13 H10 Fe0.5 N7 S)'
_chemical_formula_sum            'C26 H20 Fe N14 S2'
_chemical_formula_weight         648.53
_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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.7949(3)
_cell_length_b                   15.9119(5)
_cell_length_c                   17.3979(5)
_cell_angle_alpha                90
_cell_angle_beta                 106.8040(10)
_cell_angle_gamma                90
_cell_volume                     2860.78(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8048
_cell_measurement_temperature    250(2)
_cell_measurement_theta_max      2.35
_cell_measurement_theta_min      28.26
_shelx_estimated_absorpt_T_max   0.894
_shelx_estimated_absorpt_T_min   0.762
_exptl_absorpt_coefficient_mu    0.719
_exptl_absorpt_correction_T_max  0.8937
_exptl_absorpt_correction_T_min  0.7620
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2008/1 (Bruker,2008) was used for absorption correction.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_av_unetI/netI     0.0320
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17086
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         1.770
_diffrn_ambient_temperature      250(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker SMART CCD 1K area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 1K area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           35.0
_diffrn_source_power             1.75
_diffrn_source_target            Mo
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4530
_reflns_number_total             5831
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.219
_refine_diff_density_min         -0.299
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         5831
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0331
_refine_ls_restrained_S_all      1.021
_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)+(0.0317P)²+1.0656P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0754
_refine_ls_wR_factor_ref         0.0821
_refine_special_details          
;
Occupancies of disordered atoms were refined with their sum set to equal 1.  
Restraints and constraints were applied to maintain sensible thermal and 
geometric parameters.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2. Restrained distances
 S2-C14 \\sim S2A-C14
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(S2) = Uanis(S2A)
4. Others
 Sof(S2A)=1-FVAR(1)
 Sof(S2)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C10(H10), C11(H11), C12(H12), C13(H13),
 C15(H15), C16(H16), C17(H17), C18(H18), C23(H23), C24(H24), C25(H25), C26(H26)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.000000 0.500000 0.000000 0.03072(10) Uani 1 2 d S . P . .
Fe2 Fe 0.000000 0.500000 0.500000 0.03109(10) Uani 1 2 d S . P . .
S1 S -0.16777(5) 0.43172(4) 0.22429(3) 0.04397(14) Uani 1 1 d . . . . .
S2 S 0.44122(16) 0.5560(3) 0.67148(12) 0.0596(6) Uani 0.774(9) 1 d D . P A 1
N1 N -0.05270(18) 0.46321(12) 0.10311(11) 0.0465(4) Uani 1 1 d . . . . .
N2 N 0.13089(15) 0.59799(10) 0.07081(9) 0.0332(4) Uani 1 1 d . . . . .
N3 N 0.18618(15) 0.44026(10) 0.04147(10) 0.0369(4) Uani 1 1 d . . . . .
N4 N 0.23618(16) 0.36556(10) 0.02451(10) 0.0396(4) Uani 1 1 d . . . . .
N5 N 0.39603(15) 0.45025(10) 0.08463(10) 0.0356(4) Uani 1 1 d . . . . .
N6 N 0.52075(18) 0.48467(13) 0.12087(14) 0.0501(5) Uani 1 1 d . . . . .
H6A H 0.533(2) 0.4703(16) 0.1752(16) 0.060 Uiso 1 1 d . U . . .
H6B H 0.572(2) 0.4511(16) 0.1023(15) 0.060 Uiso 1 1 d . U . . .
N7 N 0.57415(18) 0.33369(13) 0.04680(11) 0.0516(5) Uani 1 1 d . . . . .
N8 N 0.19086(18) 0.52650(12) 0.57382(11) 0.0456(4) Uani 1 1 d . . . . .
N9 N 0.01531(15) 0.60183(10) 0.41953(10) 0.0345(4) Uani 1 1 d . . . . .
N10 N 0.08504(16) 0.44186(10) 0.41577(9) 0.0345(4) Uani 1 1 d . . . . .
N11 N 0.12798(16) 0.36343(10) 0.40290(10) 0.0360(4) Uani 1 1 d . . . . .
N12 N 0.17210(15) 0.45264(10) 0.31816(9) 0.0319(4) Uani 1 1 d . . . . .
N13 N 0.2139(2) 0.49001(13) 0.25609(12) 0.0471(5) Uani 1 1 d . . . . .
H13A H 0.269(2) 0.4591(16) 0.2480(15) 0.057 Uiso 1 1 d . U . . .
H13B H 0.158(2) 0.4742(16) 0.2144(15) 0.057 Uiso 1 1 d . U . . .
N14 N 0.29313(18) 0.31791(11) 0.25362(11) 0.0442(4) Uani 1 1 d . . . . .
C1 C -0.10204(19) 0.45002(12) 0.15314(12) 0.0344(4) Uani 1 1 d . . . . .
C2 C 0.0950(2) 0.67497(12) 0.08686(12) 0.0396(5) Uani 1 1 d . . . . .
H2 H 0.006900 0.689363 0.068297 0.047 Uiso 1 1 calc R U . . .
C3 C 0.1810(2) 0.73409(13) 0.12927(14) 0.0485(6) Uani 1 1 d . . . . .
H3 H 0.152605 0.787781 0.139089 0.058 Uiso 1 1 calc R U . . .
C4 C 0.3093(2) 0.71255(15) 0.15682(16) 0.0574(6) Uani 1 1 d . . . . .
H4 H 0.370174 0.751675 0.185959 0.069 Uiso 1 1 calc R U . . .
C5 C 0.3490(2) 0.63327(14) 0.14170(14) 0.0500(6) Uani 1 1 d . . . . .
H5 H 0.436493 0.617615 0.160726 0.060 Uiso 1 1 calc R U . . .
C6 C 0.25750(18) 0.57755(12) 0.09811(11) 0.0339(4) Uani 1 1 d . . . . .
C7 C 0.28256(18) 0.49121(12) 0.07652(11) 0.0326(4) Uani 1 1 d . . . . .
C8 C 0.36299(19) 0.37285(13) 0.05082(12) 0.0360(4) Uani 1 1 d . . . . .
C9 C 0.4542(2) 0.30733(14) 0.04225(12) 0.0408(5) Uani 1 1 d . . . . .
C10 C 0.6579(3) 0.27596(19) 0.03713(16) 0.0647(7) Uani 1 1 d . . . . .
H10 H 0.742684 0.292969 0.040580 0.078 Uiso 1 1 calc R U . . .
C11 C 0.6259(3) 0.1929(2) 0.02237(16) 0.0730(9) Uani 1 1 d . . . . .
H11 H 0.687879 0.154319 0.015588 0.088 Uiso 1 1 calc R U . . .
C12 C 0.5028(3) 0.16652(18) 0.01756(16) 0.0709(8) Uani 1 1 d . . . . .
H12 H 0.479325 0.109831 0.007359 0.085 Uiso 1 1 calc R U . . .
C13 C 0.4137(2) 0.22504(15) 0.02804(15) 0.0555(6) Uani 1 1 d . . . . .
H13 H 0.328759 0.209167 0.025529 0.067 Uiso 1 1 calc R U . . .
C14 C 0.2956(2) 0.53526(13) 0.61353(13) 0.0401(5) Uani 1 1 d D . . . .
C15 C -0.0255(2) 0.68025(12) 0.42373(13) 0.0403(5) Uani 1 1 d . . . . .
H15 H -0.067158 0.692996 0.462872 0.048 Uiso 1 1 calc R U . . .
C16 C -0.0096(2) 0.74350(13) 0.37338(14) 0.0456(5) Uani 1 1 d . . . . .
H16 H -0.038769 0.798325 0.378383 0.055 Uiso 1 1 calc R U . . .
C17 C 0.0500(2) 0.72451(14) 0.31574(15) 0.0493(6) Uani 1 1 d . . . . .
H17 H 0.061971 0.766502 0.280566 0.059 Uiso 1 1 calc R U . . .
C18 C 0.0922(2) 0.64350(13) 0.30952(13) 0.0437(5) Uani 1 1 d . . . . .
H18 H 0.132815 0.629548 0.270173 0.052 Uiso 1 1 calc R U . . .
C19 C 0.07336(18) 0.58342(12) 0.36249(11) 0.0326(4) Uani 1 1 d . . . . .
C20 C 0.11146(18) 0.49482(11) 0.36433(11) 0.0312(4) Uani 1 1 d . . . . .
C21 C 0.18028(18) 0.37087(12) 0.34352(11) 0.0322(4) Uani 1 1 d . . . . .
C22 C 0.23554(18) 0.30042(12) 0.31007(11) 0.0342(4) Uani 1 1 d . . . . .
C23 C 0.3389(3) 0.25232(16) 0.22199(15) 0.0572(7) Uani 1 1 d . . . . .
H23 H 0.380965 0.263395 0.182717 0.069 Uiso 1 1 calc R U . . .
C24 C 0.3286(2) 0.17041(16) 0.24289(15) 0.0548(6) Uani 1 1 d . . . . .
H24 H 0.359629 0.126605 0.217232 0.066 Uiso 1 1 calc R U . . .
C25 C 0.2716(2) 0.15377(15) 0.30264(16) 0.0556(6) Uani 1 1 d . . . . .
H25 H 0.264832 0.098289 0.319550 0.067 Uiso 1 1 calc R U . . .
C26 C 0.2248(2) 0.21958(13) 0.33703(14) 0.0456(5) Uani 1 1 d . . . . .
H26 H 0.186094 0.209960 0.378189 0.055 Uiso 1 1 calc R U . . .
S2A S 0.4525(5) 0.5253(6) 0.6598(4) 0.0596(6) Uani 0.226(9) 1 d D . P A 2


_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 2.1153(18) . ?
Fe1 N1 2.1153(18) 3_565 ?
Fe1 N2 2.2224(16) . ?
Fe1 N2 2.2224(16) 3_565 ?
Fe1 N3 2.1505(16) 3_565 ?
Fe1 N3 2.1505(16) . ?
Fe2 N8 2.1313(19) . ?
Fe2 N8 2.1313(19) 3_566 ?
Fe2 N9 2.1786(16) . ?
Fe2 N9 2.1786(16) 3_566 ?
Fe2 N10 2.1503(15) . ?
Fe2 N10 2.1502(15) 3_566 ?
S1 C1 1.621(2) . ?
S2 C14 1.637(3) . ?
N1 C1 1.163(3) . ?
N2 C2 1.338(2) . ?
N2 C6 1.351(2) . ?
N3 N4 1.372(2) . ?
N3 C7 1.321(2) . ?
N4 C8 1.317(2) . ?
N5 N6 1.421(2) . ?
N5 C7 1.358(2) . ?
N5 C8 1.367(3) . ?
N6 H6A 0.94(2) . ?
N6 H6B 0.89(2) . ?
N7 C9 1.342(3) . ?
N7 C10 1.333(3) . ?
N8 C14 1.150(3) . ?
N9 C15 1.332(2) . ?
N9 C19 1.350(2) . ?
N10 N11 1.372(2) . ?
N10 C20 1.319(2) . ?
N11 C21 1.318(2) . ?
N12 N13 1.416(2) . ?
N12 C20 1.352(2) . ?
N12 C21 1.369(2) . ?
N13 H13A 0.82(2) . ?
N13 H13B 0.84(2) . ?
N14 C22 1.335(2) . ?
N14 C23 1.339(3) . ?
C2 H2 0.9400 . ?
C2 C3 1.377(3) . ?
C3 H3 0.9400 . ?
C3 C4 1.371(3) . ?
C4 H4 0.9400 . ?
C4 C5 1.382(3) . ?
C5 H5 0.9400 . ?
C5 C6 1.379(3) . ?
C6 C7 1.470(3) . ?
C8 C9 1.471(3) . ?
C9 C13 1.380(3) . ?
C10 H10 0.9400 . ?
C10 C11 1.371(4) . ?
C11 H11 0.9400 . ?
C11 C12 1.373(4) . ?
C12 H12 0.9400 . ?
C12 C13 1.388(3) . ?
C13 H13 0.9400 . ?
C14 S2A 1.659(6) . ?
C15 H15 0.9400 . ?
C15 C16 1.377(3) . ?
C16 H16 0.9400 . ?
C16 C17 1.372(3) . ?
C17 H17 0.9400 . ?
C17 C18 1.382(3) . ?
C18 H18 0.9400 . ?
C18 C19 1.383(3) . ?
C19 C20 1.466(3) . ?
C21 C22 1.467(3) . ?
C22 C26 1.385(3) . ?
C23 H23 0.9400 . ?
C23 C24 1.366(3) . ?
C24 H24 0.9400 . ?
C24 C25 1.378(3) . ?
C25 H25 0.9400 . ?
C25 C26 1.373(3) . ?
C26 H26 0.9400 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Fe1 N1 180.0 . 3_565 ?
N1 Fe1 N2 90.45(6) . . ?
N1 Fe1 N2 89.55(6) 3_565 . ?
N1 Fe1 N2 89.55(6) . 3_565 ?
N1 Fe1 N2 90.45(6) 3_565 3_565 ?
N1 Fe1 N3 87.27(7) . 3_565 ?
N1 Fe1 N3 92.73(7) 3_565 3_565 ?
N1 Fe1 N3 87.27(7) 3_565 . ?
N1 Fe1 N3 92.73(7) . . ?
N2 Fe1 N2 180.0 . 3_565 ?
N3 Fe1 N2 75.01(6) 3_565 3_565 ?
N3 Fe1 N2 104.99(6) . 3_565 ?
N3 Fe1 N2 104.99(6) 3_565 . ?
N3 Fe1 N2 75.01(6) . . ?
N3 Fe1 N3 180.0 3_565 . ?
N8 Fe2 N8 180.0 . 3_566 ?
N8 Fe2 N9 89.98(6) . 3_566 ?
N8 Fe2 N9 89.98(6) 3_566 . ?
N8 Fe2 N9 90.02(6) 3_566 3_566 ?
N8 Fe2 N9 90.02(6) . . ?
N8 Fe2 N10 88.11(7) 3_566 3_566 ?
N8 Fe2 N10 88.11(7) . . ?
N8 Fe2 N10 91.89(7) 3_566 . ?
N8 Fe2 N10 91.89(7) . 3_566 ?
N9 Fe2 N9 180.00(8) 3_566 . ?
N10 Fe2 N9 75.84(6) 3_566 3_566 ?
N10 Fe2 N9 104.15(6) . 3_566 ?
N10 Fe2 N9 104.16(6) 3_566 . ?
N10 Fe2 N9 75.85(6) . . ?
N10 Fe2 N10 180.0 3_566 . ?
C1 N1 Fe1 167.96(18) . . ?
C2 N2 Fe1 125.58(14) . . ?
C2 N2 C6 118.14(17) . . ?
C6 N2 Fe1 116.27(12) . . ?
N4 N3 Fe1 134.29(13) . . ?
C7 N3 Fe1 114.74(12) . . ?
C7 N3 N4 108.94(15) . . ?
C8 N4 N3 106.43(16) . . ?
C7 N5 N6 124.85(17) . . ?
C7 N5 C8 105.80(16) . . ?
C8 N5 N6 129.35(16) . . ?
N5 N6 H6A 101.0(15) . . ?
N5 N6 H6B 102.5(16) . . ?
H6A N6 H6B 107(2) . . ?
C10 N7 C9 117.1(2) . . ?
C14 N8 Fe2 175.51(19) . . ?
C15 N9 Fe2 124.99(14) . . ?
C15 N9 C19 118.34(17) . . ?
C19 N9 Fe2 116.65(12) . . ?
N11 N10 Fe2 137.19(12) . . ?
C20 N10 Fe2 113.96(12) . . ?
C20 N10 N11 108.71(15) . . ?
C21 N11 N10 106.73(15) . . ?
C20 N12 N13 124.09(16) . . ?
C20 N12 C21 106.11(15) . . ?
C21 N12 N13 129.79(16) . . ?
N12 N13 H13A 106.8(18) . . ?
N12 N13 H13B 103.0(18) . . ?
H13A N13 H13B 93(2) . . ?
C22 N14 C23 116.5(2) . . ?
N1 C1 S1 178.77(19) . . ?
N2 C2 H2 118.5 . . ?
N2 C2 C3 123.1(2) . . ?
C3 C2 H2 118.5 . . ?
C2 C3 H3 120.9 . . ?
C4 C3 C2 118.2(2) . . ?
C4 C3 H3 120.9 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 119.9(2) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 120.7 . . ?
C6 C5 C4 118.7(2) . . ?
C6 C5 H5 120.7 . . ?
N2 C6 C5 121.95(19) . . ?
N2 C6 C7 112.18(16) . . ?
C5 C6 C7 125.87(18) . . ?
N3 C7 N5 108.65(16) . . ?
N3 C7 C6 120.87(17) . . ?
N5 C7 C6 130.46(17) . . ?
N4 C8 N5 110.16(16) . . ?
N4 C8 C9 124.14(19) . . ?
N5 C8 C9 125.67(18) . . ?
N7 C9 C8 115.8(2) . . ?
N7 C9 C13 123.9(2) . . ?
C13 C9 C8 120.3(2) . . ?
N7 C10 H10 118.5 . . ?
N7 C10 C11 123.0(3) . . ?
C11 C10 H10 118.5 . . ?
C10 C11 H11 120.2 . . ?
C10 C11 C12 119.5(2) . . ?
C12 C11 H11 120.2 . . ?
C11 C12 H12 120.6 . . ?
C11 C12 C13 118.8(3) . . ?
C13 C12 H12 120.6 . . ?
C9 C13 C12 117.7(2) . . ?
C9 C13 H13 121.2 . . ?
C12 C13 H13 121.2 . . ?
N8 C14 S2 175.1(3) . . ?
N8 C14 S2A 165.4(4) . . ?
N9 C15 H15 118.5 . . ?
N9 C15 C16 123.0(2) . . ?
C16 C15 H15 118.5 . . ?
C15 C16 H16 120.8 . . ?
C17 C16 C15 118.4(2) . . ?
C17 C16 H16 120.8 . . ?
C16 C17 H17 120.1 . . ?
C16 C17 C18 119.8(2) . . ?
C18 C17 H17 120.1 . . ?
C17 C18 H18 120.8 . . ?
C17 C18 C19 118.5(2) . . ?
C19 C18 H18 120.8 . . ?
N9 C19 C18 121.92(18) . . ?
N9 C19 C20 112.29(16) . . ?
C18 C19 C20 125.79(19) . . ?
N10 C20 N12 108.83(16) . . ?
N10 C20 C19 120.98(17) . . ?
N12 C20 C19 130.18(17) . . ?
N11 C21 N12 109.62(16) . . ?
N11 C21 C22 123.91(17) . . ?
N12 C21 C22 126.46(17) . . ?
N14 C22 C21 117.51(17) . . ?
N14 C22 C26 123.04(19) . . ?
C26 C22 C21 119.45(18) . . ?
N14 C23 H23 117.8 . . ?
N14 C23 C24 124.5(2) . . ?
C24 C23 H23 117.8 . . ?
C23 C24 H24 120.9 . . ?
C23 C24 C25 118.2(2) . . ?
C25 C24 H24 120.9 . . ?
C24 C25 H25 120.6 . . ?
C26 C25 C24 118.9(2) . . ?
C26 C25 H25 120.6 . . ?
C22 C26 H26 120.6 . . ?
C25 C26 C22 118.9(2) . . ?
C25 C26 H26 120.6 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N6 H6A S2 0.94(2) 2.63(3) 3.575(3) 175(2) 3_666 yes
N6 H6B S1 0.89(2) 3.01(2) 3.429(2) 110.9(18) 1_655 yes
N6 H6B N7 0.89(2) 2.11(3) 2.863(3) 142(2) . yes
N13 H13A N14 0.82(2) 2.26(3) 2.873(3) 132(2) . yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N2 C2 C3 -178.15(16) . . . . ?
Fe1 N2 C6 C5 178.95(16) . . . . ?
Fe1 N2 C6 C7 -1.6(2) . . . . ?
Fe1 N3 N4 C8 163.04(15) . . . . ?
Fe1 N3 C7 N5 -167.56(12) . . . . ?
Fe1 N3 C7 C6 11.0(2) . . . . ?
Fe2 N9 C15 C16 177.53(15) . . . . ?
Fe2 N9 C19 C18 -178.01(15) . . . . ?
Fe2 N9 C19 C20 2.2(2) . . . . ?
Fe2 N10 N11 C21 -174.99(15) . . . . ?
Fe2 N10 C20 N12 175.93(12) . . . . ?
Fe2 N10 C20 C19 -5.3(2) . . . . ?
N2 C2 C3 C4 -0.6(3) . . . . ?
N2 C6 C7 N3 -6.2(3) . . . . ?
N2 C6 C7 N5 171.95(19) . . . . ?
N3 N4 C8 N5 0.3(2) . . . . ?
N3 N4 C8 C9 -178.04(18) . . . . ?
N4 N3 C7 N5 -1.4(2) . . . . ?
N4 N3 C7 C6 177.13(17) . . . . ?
N4 C8 C9 N7 158.3(2) . . . . ?
N4 C8 C9 C13 -19.8(3) . . . . ?
N5 C8 C9 N7 -19.8(3) . . . . ?
N5 C8 C9 C13 162.1(2) . . . . ?
N6 N5 C7 N3 -179.01(18) . . . . ?
N6 N5 C7 C6 2.7(3) . . . . ?
N6 N5 C8 N4 179.46(19) . . . . ?
N6 N5 C8 C9 -2.3(3) . . . . ?
N7 C9 C13 C12 -0.3(4) . . . . ?
N7 C10 C11 C12 -0.4(4) . . . . ?
N9 C15 C16 C17 0.7(3) . . . . ?
N9 C19 C20 N10 2.1(3) . . . . ?
N9 C19 C20 N12 -179.37(19) . . . . ?
N10 N11 C21 N12 0.2(2) . . . . ?
N10 N11 C21 C22 -178.64(17) . . . . ?
N11 N10 C20 N12 -0.5(2) . . . . ?
N11 N10 C20 C19 178.32(16) . . . . ?
N11 C21 C22 N14 -175.61(18) . . . . ?
N11 C21 C22 C26 5.2(3) . . . . ?
N12 C21 C22 N14 5.8(3) . . . . ?
N12 C21 C22 C26 -173.44(19) . . . . ?
N13 N12 C20 N10 179.63(18) . . . . ?
N13 N12 C20 C19 1.0(3) . . . . ?
N13 N12 C21 N11 -179.44(19) . . . . ?
N13 N12 C21 C22 -0.7(3) . . . . ?
N14 C22 C26 C25 -2.2(3) . . . . ?
N14 C23 C24 C25 -2.5(4) . . . . ?
C2 N2 C6 C5 0.2(3) . . . . ?
C2 N2 C6 C7 179.66(16) . . . . ?
C2 C3 C4 C5 0.0(4) . . . . ?
C3 C4 C5 C6 0.6(4) . . . . ?
C4 C5 C6 N2 -0.8(3) . . . . ?
C4 C5 C6 C7 179.9(2) . . . . ?
C5 C6 C7 N3 173.2(2) . . . . ?
C5 C6 C7 N5 -8.7(3) . . . . ?
C6 N2 C2 C3 0.4(3) . . . . ?
C7 N3 N4 C8 0.7(2) . . . . ?
C7 N5 C8 N4 -1.1(2) . . . . ?
C7 N5 C8 C9 177.19(19) . . . . ?
C8 N5 C7 N3 1.5(2) . . . . ?
C8 N5 C7 C6 -176.8(2) . . . . ?
C8 C9 C13 C12 177.7(2) . . . . ?
C9 N7 C10 C11 0.6(4) . . . . ?
C10 N7 C9 C8 -178.3(2) . . . . ?
C10 N7 C9 C13 -0.2(3) . . . . ?
C10 C11 C12 C13 -0.1(4) . . . . ?
C11 C12 C13 C9 0.5(4) . . . . ?
C15 N9 C19 C18 0.6(3) . . . . ?
C15 N9 C19 C20 -179.21(17) . . . . ?
C15 C16 C17 C18 -0.1(3) . . . . ?
C16 C17 C18 C19 -0.3(3) . . . . ?
C17 C18 C19 N9 0.0(3) . . . . ?
C17 C18 C19 C20 179.8(2) . . . . ?
C18 C19 C20 N10 -177.7(2) . . . . ?
C18 C19 C20 N12 0.8(3) . . . . ?
C19 N9 C15 C16 -1.0(3) . . . . ?
C20 N10 N11 C21 0.2(2) . . . . ?
C20 N12 C21 N11 -0.5(2) . . . . ?
C20 N12 C21 C22 178.31(18) . . . . ?
C21 N12 C20 N10 0.6(2) . . . . ?
C21 N12 C20 C19 -178.08(19) . . . . ?
C21 C22 C26 C25 177.0(2) . . . . ?
C22 N14 C23 C24 0.9(4) . . . . ?
C23 N14 C22 C21 -177.77(19) . . . . ?
C23 N14 C22 C26 1.4(3) . . . . ?
C23 C24 C25 C26 1.6(4) . . . . ?
C24 C25 C26 C22 0.5(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_D_125K
_database_code_depnum_ccdc_archive 'CCDC 2086335'
loop_
_audit_author_name
_audit_author_address
'Hazel Sparkes'
;University of Bristol
United Kingdom
;
_audit_update_record             
;
2021-05-27 deposited with the CCDC.	2021-07-12 downloaded from the CCDC.
;
_audit_creation_date             2020-01-22
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C13 H10 Fe0.5 N7 S)'
_chemical_formula_sum            'C26 H20 Fe N14 S2'
_chemical_formula_weight         648.53
_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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.8057(3)
_cell_length_b                   15.7552(5)
_cell_length_c                   17.0726(5)
_cell_angle_alpha                90
_cell_angle_beta                 107.6380(10)
_cell_angle_gamma                90
_cell_volume                     2769.90(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9251
_cell_measurement_temperature    125(2)
_cell_measurement_theta_max      28.26
_cell_measurement_theta_min      2.36
_shelx_estimated_absorpt_T_max   0.890
_shelx_estimated_absorpt_T_min   0.756
_exptl_absorpt_coefficient_mu    0.742
_exptl_absorpt_correction_T_max  0.8631
_exptl_absorpt_correction_T_min  0.6137
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2006/1 (Bruker,2006) was used for absorption correction.
R(int) was 0.0598 before and 0.0281 after correction.
The Ratio of minimum to maximum transmission is 0.7110.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_av_unetI/netI     0.0332
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16506
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         1.799
_diffrn_ambient_temperature      125(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker SMART CCD 1K area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 1K area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.35
_diffrn_source_target            Mo
_diffrn_source_voltage           45.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4736
_reflns_number_total             5660
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.309
_refine_diff_density_min         -0.407
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         5660
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0312
_refine_ls_restrained_S_all      1.022
_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)+(0.0283P)²+1.6330P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0701
_refine_ls_wR_factor_ref         0.0738
_refine_special_details          
;
Occupancies of disordered atoms were refined with their sum set to equal 1.  
Restraints and constraints were applied to maintain sensible thermal and 
geometric parameters.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2. Restrained distances
 S2-C14 \\sim S2A-C14
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(S2) = Uanis(S2A)
4. Others
 Sof(S2A)=1-FVAR(1)
 Sof(S2)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C15(H15), C16(H16), C17(H17), C18(H18),
 C23(H23), C24(H24), C25(H25), C26(H26), C13(H13), C12(H12), C10(H10), C11(H11)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.000000 0.500000 0.000000 0.01493(9) Uani 1 2 d S . P . .
Fe2 Fe 0.000000 0.500000 0.500000 0.01403(9) Uani 1 2 d S . P . .
S1 S -0.16813(5) 0.43300(3) 0.22698(3) 0.02180(11) Uani 1 1 d . . . . .
S2 S 0.43457(8) 0.5494(2) 0.66797(8) 0.0303(4) Uani 0.950(11) 1 d D . P A 1
N1 N -0.04698(16) 0.46104(10) 0.10605(10) 0.0243(4) Uani 1 1 d . . . . .
N2 N 0.13142(14) 0.59847(9) 0.07312(9) 0.0173(3) Uani 1 1 d . . . . .
N3 N 0.18776(14) 0.44055(9) 0.04071(9) 0.0185(3) Uani 1 1 d . . . . .
N4 N 0.23816(15) 0.36568(10) 0.02251(10) 0.0200(3) Uani 1 1 d . . . . .
N5 N 0.39850(14) 0.45182(10) 0.08433(9) 0.0186(3) Uani 1 1 d . . . . .
N6 N 0.52397(16) 0.48662(11) 0.12097(12) 0.0255(4) Uani 1 1 d . . . . .
H6A H 0.575(2) 0.4563(15) 0.1008(14) 0.031 Uiso 1 1 d . U . . .
H6B H 0.543(2) 0.4752(14) 0.1735(15) 0.031 Uiso 1 1 d . U . . .
N8 N 0.17637(15) 0.52407(10) 0.57107(9) 0.0189(3) Uani 1 1 d . . . . .
N9 N 0.00791(14) 0.60105(9) 0.43026(9) 0.0171(3) Uani 1 1 d . . . . .
N10 N 0.07985(14) 0.44659(9) 0.42142(9) 0.0167(3) Uani 1 1 d . . . . .
N11 N 0.12333(14) 0.36777(9) 0.40756(9) 0.0181(3) Uani 1 1 d . . . . .
N12 N 0.16930(14) 0.45996(9) 0.32341(9) 0.0165(3) Uani 1 1 d . . . . .
N13 N 0.21119(18) 0.50022(11) 0.26189(11) 0.0247(4) Uani 1 1 d . . . . .
H13A H 0.157(2) 0.4829(14) 0.2157(15) 0.030 Uiso 1 1 d . U . . .
H13B H 0.277(2) 0.4749(14) 0.2598(14) 0.030 Uiso 1 1 d . U . . .
N14 N 0.29331(15) 0.32665(10) 0.25770(10) 0.0226(4) Uani 1 1 d . . . . .
C1 C -0.09920(17) 0.44921(11) 0.15578(11) 0.0182(4) Uani 1 1 d . . . . .
C2 C 0.09489(19) 0.67534(12) 0.09125(12) 0.0206(4) Uani 1 1 d . . . . .
H2 H 0.005188 0.689367 0.072864 0.025 Uiso 1 1 calc R U . . .
C3 C 0.1818(2) 0.73539(12) 0.13559(13) 0.0259(4) Uani 1 1 d . . . . .
H3 H 0.152544 0.789414 0.147259 0.031 Uiso 1 1 calc R U . . .
C4 C 0.3117(2) 0.71479(13) 0.16230(13) 0.0298(5) Uani 1 1 d . . . . .
H4 H 0.373627 0.754892 0.192390 0.036 Uiso 1 1 calc R U . . .
C5 C 0.35168(19) 0.63515(13) 0.14505(13) 0.0263(4) Uani 1 1 d . . . . .
H5 H 0.440779 0.619619 0.163772 0.032 Uiso 1 1 calc R U . . .
C6 C 0.25903(17) 0.57878(11) 0.09998(11) 0.0177(4) Uani 1 1 d . . . . .
C7 C 0.28465(17) 0.49239(11) 0.07661(11) 0.0169(4) Uani 1 1 d . . . . .
C8 C 0.36523(18) 0.37328(12) 0.04948(11) 0.0198(4) Uani 1 1 d . . . . .
C14 C 0.28345(19) 0.53280(12) 0.61143(11) 0.0197(4) Uani 1 1 d D . . . .
C15 C -0.03773(18) 0.67898(11) 0.43708(12) 0.0198(4) Uani 1 1 d . . . . .
H15 H -0.080509 0.688478 0.477388 0.024 Uiso 1 1 calc R U . . .
C16 C -0.02503(18) 0.74622(12) 0.38773(12) 0.0213(4) Uani 1 1 d . . . . .
H16 H -0.058070 0.800664 0.394603 0.026 Uiso 1 1 calc R U . . .
C17 C 0.03613(18) 0.73328(12) 0.32846(12) 0.0218(4) Uani 1 1 d . . . . .
H17 H 0.046332 0.778703 0.294347 0.026 Uiso 1 1 calc R U . . .
C18 C 0.08242(18) 0.65284(12) 0.31957(11) 0.0205(4) Uani 1 1 d . . . . .
H18 H 0.124007 0.641988 0.278895 0.025 Uiso 1 1 calc R U . . .
C19 C 0.06674(17) 0.58880(11) 0.37117(11) 0.0167(4) Uani 1 1 d . . . . .
C20 C 0.10717(17) 0.50108(11) 0.37041(11) 0.0160(4) Uani 1 1 d . . . . .
C21 C 0.17663(17) 0.37662(11) 0.34773(11) 0.0169(4) Uani 1 1 d . . . . .
C22 C 0.23304(17) 0.30655(12) 0.31328(11) 0.0179(4) Uani 1 1 d . . . . .
C23 C 0.3402(2) 0.26178(13) 0.22438(12) 0.0279(5) Uani 1 1 d . . . . .
H23 H 0.384692 0.274540 0.185612 0.034 Uiso 1 1 calc R U . . .
C24 C 0.32767(19) 0.17762(13) 0.24306(12) 0.0268(4) Uani 1 1 d . . . . .
H24 H 0.359414 0.133795 0.216065 0.032 Uiso 1 1 calc R U . . .
C25 C 0.26791(19) 0.15848(13) 0.30193(13) 0.0273(5) Uani 1 1 d . . . . .
H25 H 0.259411 0.101237 0.317018 0.033 Uiso 1 1 calc R U . . .
C26 C 0.22094(19) 0.22386(12) 0.33828(12) 0.0237(4) Uani 1 1 d . . . . .
H26 H 0.180989 0.212650 0.379698 0.028 Uiso 1 1 calc R U . . .
N7 N 0.57634(15) 0.33443(11) 0.04401(10) 0.0259(4) Uani 1 1 d . . . . .
C9 C 0.45719(18) 0.30754(12) 0.04119(11) 0.0221(4) Uani 1 1 d . . . . .
C13 C 0.4174(2) 0.22353(13) 0.02938(13) 0.0296(5) Uani 1 1 d . . . . .
H13 H 0.332591 0.207227 0.028969 0.035 Uiso 1 1 calc R U . . .
C12 C 0.5052(2) 0.16404(15) 0.01819(14) 0.0389(6) Uani 1 1 d . . . . .
H12 H 0.481417 0.105975 0.009220 0.047 Uiso 1 1 calc R U . . .
C10 C 0.6594(2) 0.27538(15) 0.03429(13) 0.0335(5) Uani 1 1 d . . . . .
H10 H 0.744838 0.292659 0.037135 0.040 Uiso 1 1 calc R U . . .
C11 C 0.6277(2) 0.19085(16) 0.02036(13) 0.0385(6) Uani 1 1 d . . . . .
H11 H 0.689410 0.151540 0.012352 0.046 Uiso 1 1 calc R U . . .
S2A S 0.4412(9) 0.521(3) 0.6566(15) 0.0303(4) Uani 0.050(11) 1 d D . P A 2


_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 2.1141(16) . ?
Fe1 N1 2.1141(16) 3_565 ?
Fe1 N2 2.2153(15) . ?
Fe1 N2 2.2153(15) 3_565 ?
Fe1 N3 2.1499(15) 3_565 ?
Fe1 N3 2.1500(15) . ?
Fe2 N8 1.9613(16) . ?
Fe2 N8 1.9613(16) 3_566 ?
Fe2 N9 2.0053(15) 3_566 ?
Fe2 N9 2.0053(15) . ?
Fe2 N10 1.9884(15) . ?
Fe2 N10 1.9885(15) 3_566 ?
S1 C1 1.6267(19) . ?
S2 C14 1.647(2) . ?
N1 C1 1.168(2) . ?
N2 C2 1.339(2) . ?
N2 C6 1.351(2) . ?
N3 N4 1.374(2) . ?
N3 C7 1.323(2) . ?
N4 C8 1.315(2) . ?
N5 N6 1.420(2) . ?
N5 C7 1.357(2) . ?
N5 C8 1.373(2) . ?
N6 H6A 0.87(2) . ?
N6 H6B 0.88(2) . ?
N8 C14 1.162(2) . ?
N9 C15 1.341(2) . ?
N9 C19 1.359(2) . ?
N10 N11 1.373(2) . ?
N10 C20 1.319(2) . ?
N11 C21 1.323(2) . ?
N12 N13 1.414(2) . ?
N12 C20 1.357(2) . ?
N12 C21 1.372(2) . ?
N13 H13A 0.87(2) . ?
N13 H13B 0.83(2) . ?
N14 C22 1.341(2) . ?
N14 C23 1.342(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.385(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.377(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.387(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.384(3) . ?
C6 C7 1.468(2) . ?
C8 C9 1.472(2) . ?
C14 S2A 1.655(9) . ?
C15 H15 0.9500 . ?
C15 C16 1.386(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.381(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.388(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.383(2) . ?
C19 C20 1.451(2) . ?
C21 C22 1.467(2) . ?
C22 C26 1.389(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.380(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.382(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.376(3) . ?
C26 H26 0.9500 . ?
N7 C9 1.342(2) . ?
N7 C10 1.337(3) . ?
C9 C13 1.387(3) . ?
C13 H13 0.9500 . ?
C13 C12 1.387(3) . ?
C12 H12 0.9500 . ?
C12 C11 1.379(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.378(3) . ?
C11 H11 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Fe1 N1 180.0 . 3_565 ?
N1 Fe1 N2 90.00(6) . . ?
N1 Fe1 N2 90.00(6) . 3_565 ?
N1 Fe1 N2 90.00(6) 3_565 3_565 ?
N1 Fe1 N2 90.00(6) 3_565 . ?
N1 Fe1 N3 87.44(6) . 3_565 ?
N1 Fe1 N3 87.44(6) 3_565 . ?
N1 Fe1 N3 92.56(6) . . ?
N1 Fe1 N3 92.56(6) 3_565 3_565 ?
N2 Fe1 N2 180.0 . 3_565 ?
N3 Fe1 N2 75.04(5) 3_565 3_565 ?
N3 Fe1 N2 75.05(5) . . ?
N3 Fe1 N2 104.95(5) . 3_565 ?
N3 Fe1 N2 104.96(5) 3_565 . ?
N3 Fe1 N3 180.0 3_565 . ?
N8 Fe2 N8 180.00(9) . 3_566 ?
N8 Fe2 N9 90.32(6) . . ?
N8 Fe2 N9 90.32(6) 3_566 3_566 ?
N8 Fe2 N9 89.68(6) . 3_566 ?
N8 Fe2 N9 89.68(6) 3_566 . ?
N8 Fe2 N10 87.72(6) . . ?
N8 Fe2 N10 92.27(6) . 3_566 ?
N8 Fe2 N10 87.72(6) 3_566 3_566 ?
N8 Fe2 N10 92.28(6) 3_566 . ?
N9 Fe2 N9 180.00(10) . 3_566 ?
N10 Fe2 N9 80.22(6) 3_566 3_566 ?
N10 Fe2 N9 99.78(6) 3_566 . ?
N10 Fe2 N9 99.78(6) . 3_566 ?
N10 Fe2 N9 80.22(6) . . ?
N10 Fe2 N10 180.0 . 3_566 ?
C1 N1 Fe1 164.38(16) . . ?
C2 N2 Fe1 125.47(12) . . ?
C2 N2 C6 118.12(16) . . ?
C6 N2 Fe1 116.40(12) . . ?
N4 N3 Fe1 134.51(12) . . ?
C7 N3 Fe1 114.68(11) . . ?
C7 N3 N4 108.82(14) . . ?
C8 N4 N3 106.63(15) . . ?
C7 N5 N6 125.27(15) . . ?
C7 N5 C8 105.78(15) . . ?
C8 N5 N6 128.96(15) . . ?
N5 N6 H6A 104.3(15) . . ?
N5 N6 H6B 105.4(15) . . ?
H6A N6 H6B 108(2) . . ?
C14 N8 Fe2 175.12(15) . . ?
C15 N9 Fe2 126.32(12) . . ?
C15 N9 C19 117.47(15) . . ?
C19 N9 Fe2 116.20(12) . . ?
N11 N10 Fe2 137.73(12) . . ?
C20 N10 Fe2 113.57(12) . . ?
C20 N10 N11 108.55(14) . . ?
C21 N11 N10 106.82(14) . . ?
C20 N12 N13 123.53(15) . . ?
C20 N12 C21 105.75(14) . . ?
C21 N12 N13 130.70(15) . . ?
N12 N13 H13A 104.7(15) . . ?
N12 N13 H13B 106.8(16) . . ?
H13A N13 H13B 99(2) . . ?
C22 N14 C23 116.54(17) . . ?
N1 C1 S1 178.44(18) . . ?
N2 C2 H2 118.5 . . ?
N2 C2 C3 123.06(18) . . ?
C3 C2 H2 118.5 . . ?
C2 C3 H3 120.8 . . ?
C4 C3 C2 118.32(18) . . ?
C4 C3 H3 120.8 . . ?
C3 C4 H4 120.2 . . ?
C3 C4 C5 119.64(19) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 H5 120.7 . . ?
C6 C5 C4 118.62(18) . . ?
C6 C5 H5 120.7 . . ?
N2 C6 C5 122.23(17) . . ?
N2 C6 C7 112.20(15) . . ?
C5 C6 C7 125.57(17) . . ?
N3 C7 N5 108.72(15) . . ?
N3 C7 C6 120.69(16) . . ?
N5 C7 C6 130.58(16) . . ?
N4 C8 N5 110.03(16) . . ?
N4 C8 C9 124.49(17) . . ?
N5 C8 C9 125.47(17) . . ?
N8 C14 S2 177.6(2) . . ?
N8 C14 S2A 164.3(16) . . ?
N9 C15 H15 118.7 . . ?
N9 C15 C16 122.70(17) . . ?
C16 C15 H15 118.7 . . ?
C15 C16 H16 120.3 . . ?
C17 C16 C15 119.34(17) . . ?
C17 C16 H16 120.3 . . ?
C16 C17 H17 120.5 . . ?
C16 C17 C18 118.91(17) . . ?
C18 C17 H17 120.5 . . ?
C17 C18 H18 120.7 . . ?
C19 C18 C17 118.61(17) . . ?
C19 C18 H18 120.7 . . ?
N9 C19 C18 122.96(16) . . ?
N9 C19 C20 110.59(15) . . ?
C18 C19 C20 126.44(17) . . ?
N10 C20 N12 109.25(15) . . ?
N10 C20 C19 119.09(16) . . ?
N12 C20 C19 131.65(16) . . ?
N11 C21 N12 109.61(15) . . ?
N11 C21 C22 124.13(16) . . ?
N12 C21 C22 126.26(16) . . ?
N14 C22 C21 117.10(16) . . ?
N14 C22 C26 123.35(17) . . ?
C26 C22 C21 119.54(17) . . ?
N14 C23 H23 118.0 . . ?
N14 C23 C24 123.92(19) . . ?
C24 C23 H23 118.0 . . ?
C23 C24 H24 120.7 . . ?
C23 C24 C25 118.53(18) . . ?
C25 C24 H24 120.7 . . ?
C24 C25 H25 120.6 . . ?
C26 C25 C24 118.81(19) . . ?
C26 C25 H25 120.6 . . ?
C22 C26 H26 120.6 . . ?
C25 C26 C22 118.77(18) . . ?
C25 C26 H26 120.6 . . ?
C10 N7 C9 116.62(19) . . ?
N7 C9 C8 116.27(17) . . ?
N7 C9 C13 123.91(18) . . ?
C13 C9 C8 119.80(18) . . ?
C9 C13 H13 121.0 . . ?
C12 C13 C9 118.0(2) . . ?
C12 C13 H13 121.0 . . ?
C13 C12 H12 120.7 . . ?
C11 C12 C13 118.7(2) . . ?
C11 C12 H12 120.7 . . ?
N7 C10 H10 118.2 . . ?
N7 C10 C11 123.6(2) . . ?
C11 C10 H10 118.2 . . ?
C12 C11 H11 120.4 . . ?
C10 C11 C12 119.1(2) . . ?
C10 C11 H11 120.4 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N6 H6A S1 0.87(2) 2.98(2) 3.3779(18) 110.1(17) 1_655 yes
N6 H6A N7 0.87(2) 2.15(2) 2.872(2) 139.1(19) . yes
N6 H6B S2 0.88(2) 2.67(2) 3.540(2) 171.5(19) 3_666 yes
N13 H13B N14 0.83(2) 2.34(2) 2.883(2) 124(2) . yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N2 C2 C3 -178.33(14) . . . . ?
Fe1 N2 C6 C5 178.86(14) . . . . ?
Fe1 N2 C6 C7 -1.84(19) . . . . ?
Fe1 N3 N4 C8 163.76(13) . . . . ?
Fe1 N3 C7 N5 -167.96(11) . . . . ?
Fe1 N3 C7 C6 11.2(2) . . . . ?
Fe2 N9 C15 C16 178.11(14) . . . . ?
Fe2 N9 C19 C18 -178.43(14) . . . . ?
Fe2 N9 C19 C20 2.27(19) . . . . ?
Fe2 N10 N11 C21 -174.98(14) . . . . ?
Fe2 N10 C20 N12 175.72(11) . . . . ?
Fe2 N10 C20 C19 -5.7(2) . . . . ?
N2 C2 C3 C4 -0.1(3) . . . . ?
N2 C6 C7 N3 -6.2(2) . . . . ?
N2 C6 C7 N5 172.73(17) . . . . ?
N3 N4 C8 N5 -0.4(2) . . . . ?
N3 N4 C8 C9 -178.97(17) . . . . ?
N4 N3 C7 N5 -1.6(2) . . . . ?
N4 N3 C7 C6 177.56(15) . . . . ?
N4 C8 C9 N7 156.77(18) . . . . ?
N4 C8 C9 C13 -21.9(3) . . . . ?
N5 C8 C9 N7 -21.5(3) . . . . ?
N5 C8 C9 C13 159.84(19) . . . . ?
N6 N5 C7 N3 -179.10(16) . . . . ?
N6 N5 C7 C6 1.8(3) . . . . ?
N6 N5 C8 N4 179.92(17) . . . . ?
N6 N5 C8 C9 -1.6(3) . . . . ?
N9 C15 C16 C17 0.4(3) . . . . ?
N9 C19 C20 N10 2.3(2) . . . . ?
N9 C19 C20 N12 -179.51(17) . . . . ?
N10 N11 C21 N12 0.59(19) . . . . ?
N10 N11 C21 C22 -178.84(16) . . . . ?
N11 N10 C20 N12 -0.6(2) . . . . ?
N11 N10 C20 C19 177.93(15) . . . . ?
N11 C21 C22 N14 -174.48(17) . . . . ?
N11 C21 C22 C26 6.2(3) . . . . ?
N12 C21 C22 N14 6.2(3) . . . . ?
N12 C21 C22 C26 -173.11(17) . . . . ?
N13 N12 C20 N10 179.50(16) . . . . ?
N13 N12 C20 C19 1.2(3) . . . . ?
N13 N12 C21 N11 -179.35(17) . . . . ?
N13 N12 C21 C22 0.1(3) . . . . ?
N14 C22 C26 C25 -2.9(3) . . . . ?
N14 C23 C24 C25 -2.7(3) . . . . ?
C2 N2 C6 C5 0.0(3) . . . . ?
C2 N2 C6 C7 179.26(15) . . . . ?
C2 C3 C4 C5 -0.6(3) . . . . ?
C3 C4 C5 C6 1.0(3) . . . . ?
C4 C5 C6 N2 -0.7(3) . . . . ?
C4 C5 C6 C7 -179.88(18) . . . . ?
C5 C6 C7 N3 173.02(18) . . . . ?
C5 C6 C7 N5 -8.0(3) . . . . ?
C6 N2 C2 C3 0.5(3) . . . . ?
C7 N3 N4 C8 1.3(2) . . . . ?
C7 N5 C8 N4 -0.5(2) . . . . ?
C7 N5 C8 C9 177.99(17) . . . . ?
C8 N5 C7 N3 1.3(2) . . . . ?
C8 N5 C7 C6 -177.76(18) . . . . ?
C8 C9 C13 C12 177.19(19) . . . . ?
C15 N9 C19 C18 0.9(3) . . . . ?
C15 N9 C19 C20 -178.44(15) . . . . ?
C15 C16 C17 C18 0.5(3) . . . . ?
C16 C17 C18 C19 -0.7(3) . . . . ?
C17 C18 C19 N9 0.0(3) . . . . ?
C17 C18 C19 C20 179.22(17) . . . . ?
C18 C19 C20 N10 -176.95(17) . . . . ?
C18 C19 C20 N12 1.2(3) . . . . ?
C19 N9 C15 C16 -1.1(3) . . . . ?
C20 N10 N11 C21 0.01(19) . . . . ?
C20 N12 C21 N11 -0.94(19) . . . . ?
C20 N12 C21 C22 178.46(17) . . . . ?
C21 N12 C20 N10 0.95(19) . . . . ?
C21 N12 C20 C19 -177.35(18) . . . . ?
C21 C22 C26 C25 176.34(17) . . . . ?
C22 N14 C23 C24 1.1(3) . . . . ?
C23 N14 C22 C21 -177.57(16) . . . . ?
C23 N14 C22 C26 1.7(3) . . . . ?
C23 C24 C25 C26 1.3(3) . . . . ?
C24 C25 C26 C22 1.3(3) . . . . ?
N7 C9 C13 C12 -1.3(3) . . . . ?
N7 C10 C11 C12 -1.7(3) . . . . ?
C9 N7 C10 C11 1.2(3) . . . . ?
C9 C13 C12 C11 0.8(3) . . . . ?
C13 C12 C11 C10 0.6(3) . . . . ?
C10 N7 C9 C8 -178.24(17) . . . . ?
C10 N7 C9 C13 0.3(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
