# 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 2016

####################################################################### 
# 
# 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_270k
_database_code_depnum_ccdc_archive 'CCDC 1422236'
_audit_update_record             
;
2015-09-03 deposited with the CCDC.
2016-01-08 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT012_270k                
;
PROBLEM: No _shelx_res_checksum found in CIF.............     Please Check
RESPONSE: Structures were refined using earlier version of ShelXL, res and hkl files are included.
;
_vrf_PLAT013_270k                
;
PROBLEM: No _shelx_hkl_checksum found in CIF.............     Please Check
RESPONSE: Structures were refined using earlier version of ShelXL, res and hkl files are included.
;

# Added during the CSD deposition process: Thursday 3rd of September 2015 03:22:34 PM
# end Validation Reply Form

_audit_creation_date             2013-11-29
_audit_creation_method           
;
  Olex2 1.2
  (compiled Apr 23 2013 17:59:47, GUI svn.r4466)
;
_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'

_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_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.5367(4)
_cell_length_b                   10.2206(5)
_cell_length_c                   16.4268(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.8990(10)
_cell_angle_gamma                90.00
_cell_volume                     1429.92(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3825
_cell_measurement_temperature    270
_cell_measurement_theta_max      27.06
_cell_measurement_theta_min      2.35
_exptl_absorpt_coefficient_mu    0.719
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.6966
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (G. Sheldrick, 1998)'
_exptl_crystal_colour            reddish
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.26
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0301
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            9716
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.35
_diffrn_ambient_temperature      270
_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_radiation_xray_symbol    K-L~3~
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_special_details          ?
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                2594
_reflns_number_total             3554
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SMART (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         0.407
_refine_diff_density_min         -0.373
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         3554
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0362
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0427P)²+0.1710P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0845
_refine_ls_wR_factor_ref         0.0929
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H6A(0.062) H6B(0.062) H2(0.062) H3(0.071) H4(0.075) H5(0.063)
 H10(0.062) H11(0.062) H12(0.06) H13(0.055)
 Fixed X: Fe1(0.5) H2(0.8208) H3(1.0521) H4(1.0924) H5(0.8938) H10(0.358)
 H11(0.1194) H12(0.0015) H13(0.1345)
 Fixed Y: Fe1(0.5) H2(0.4712) H3(0.5808) H4(0.7813) H5(0.8729) H10(1.2699)
 H11(1.2331) H12(1.0294) H13(0.8653)
 Fixed Z: Fe1(0.5) H2(0.4101) H3(0.3955) H4(0.4582) H5(0.5303) H10(0.6939)
 H11(0.7444) H12(0.7272) H13(0.6605)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.5000 0.5000 0.5000 0.03621(12) Uani 1 2 d S . .
S1 S 0.26177(7) 0.71892(6) 0.25771(4) 0.06132(18) Uani 1 1 d . . .
N1 N 0.3922(2) 0.56965(17) 0.38747(11) 0.0482(4) Uani 1 1 d . . .
N2 N 0.72022(18) 0.60296(15) 0.47554(10) 0.0423(4) Uani 1 1 d . . .
N3 N 0.47509(18) 0.69222(14) 0.54821(10) 0.0414(4) Uani 1 1 d . . .
N4 N 0.35738(18) 0.75966(14) 0.58156(9) 0.0398(4) Uani 1 1 d . . .
N5 N 0.56680(18) 0.88487(14) 0.58104(9) 0.0390(4) Uani 1 1 d . . .
N6 N 0.6756(2) 0.98893(18) 0.59533(13) 0.0517(4) Uani 1 1 d . . .
H6A H 0.724(3) 0.970(2) 0.6438(16) 0.062 Uiso 1 1 d . . .
H6B H 0.617(3) 1.063(2) 0.6058(14) 0.062 Uiso 1 1 d . . .
N7 N 0.3922(2) 1.09567(15) 0.64891(10) 0.0469(4) Uani 1 1 d . . .
C1 C 0.3375(2) 0.63065(19) 0.33348(12) 0.0412(4) Uani 1 1 d . . .
C2 C 0.8353(2) 0.5530(2) 0.43420(13) 0.0514(5) Uani 1 1 d . . .
H2 H 0.8208 0.4712 0.4101 0.062 Uiso 1 1 calc R . .
C3 C 0.9749(3) 0.6177(2) 0.42563(15) 0.0592(6) Uani 1 1 d . . .
H3 H 1.0521 0.5808 0.3955 0.071 Uiso 1 1 calc R . .
C4 C 0.9980(2) 0.7371(3) 0.46213(15) 0.0622(6) Uani 1 1 d . . .
H4 H 1.0924 0.7813 0.4582 0.075 Uiso 1 1 calc R . .
C5 C 0.8800(2) 0.7918(2) 0.50507(13) 0.0524(5) Uani 1 1 d . . .
H5 H 0.8938 0.8729 0.5303 0.063 Uiso 1 1 calc R . .
C6 C 0.7412(2) 0.72280(19) 0.50945(11) 0.0409(4) Uani 1 1 d . . .
C7 C 0.6004(2) 0.76797(17) 0.54688(11) 0.0379(4) Uani 1 1 d . . .
C8 C 0.4142(2) 0.87570(18) 0.60170(11) 0.0383(4) Uani 1 1 d . . .
C9 C 0.3249(2) 0.97715(17) 0.64128(11) 0.0395(4) Uani 1 1 d . . .
C10 C 0.3131(3) 1.1874(2) 0.68735(13) 0.0521(5) Uani 1 1 d . . .
H10 H 0.3580 1.2699 0.6939 0.062 Uiso 1 1 calc R . .
C11 C 0.1692(3) 1.1664(2) 0.71762(12) 0.0521(5) Uani 1 1 d . . .
H11 H 0.1194 1.2331 0.7444 0.062 Uiso 1 1 calc R . .
C12 C 0.0995(3) 1.0454(2) 0.70779(13) 0.0504(5) Uani 1 1 d . . .
H12 H 0.0015 1.0294 0.7272 0.060 Uiso 1 1 calc R . .
C13 C 0.1785(2) 0.9479(2) 0.66843(12) 0.0459(5) Uani 1 1 d . . .
H13 H 0.1345 0.8653 0.6605 0.055 Uiso 1 1 calc R . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 2.1305(17) . ?
Fe1 N1 2.1305(17) 3_666 ?
Fe1 N2 2.2148(16) 3_666 ?
Fe1 N2 2.2148(16) . ?
Fe1 N3 2.1343(15) 3_666 ?
Fe1 N3 2.1342(15) . ?
S1 C1 1.635(2) . ?
N1 C1 1.156(2) . ?
N2 C2 1.334(3) . ?
N2 C6 1.352(2) . ?
N3 N4 1.364(2) . ?
N3 C7 1.322(2) . ?
N4 C8 1.315(2) . ?
N5 N6 1.421(2) . ?
N5 C7 1.359(2) . ?
N5 C8 1.372(2) . ?
N6 H6A 0.89(2) . ?
N6 H6B 0.93(2) . ?
N7 C9 1.343(2) . ?
N7 C10 1.339(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.378(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.368(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.386(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.386(3) . ?
C6 C7 1.461(3) . ?
C8 C9 1.465(3) . ?
C9 C13 1.388(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.373(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.377(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.387(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 180.00(8) 3_666 . ?
N1 Fe1 N2 90.32(6) 3_666 3_666 ?
N1 Fe1 N2 90.32(6) . . ?
N1 Fe1 N2 89.68(6) . 3_666 ?
N1 Fe1 N2 89.68(6) 3_666 . ?
N1 Fe1 N3 88.07(6) . . ?
N1 Fe1 N3 91.93(6) 3_666 . ?
N1 Fe1 N3 91.92(6) . 3_666 ?
N1 Fe1 N3 88.08(6) 3_666 3_666 ?
N2 Fe1 N2 180.0 3_666 . ?
N3 Fe1 N2 74.76(6) . . ?
N3 Fe1 N2 105.24(6) 3_666 . ?
N3 Fe1 N2 105.24(6) . 3_666 ?
N3 Fe1 N2 74.76(6) 3_666 3_666 ?
N3 Fe1 N3 180.0 . 3_666 ?
C1 N1 Fe1 166.83(16) . . ?
C2 N2 Fe1 125.07(14) . . ?
C2 N2 C6 118.35(17) . . ?
C6 N2 Fe1 116.47(12) . . ?
N4 N3 Fe1 135.16(11) . . ?
C7 N3 Fe1 115.58(13) . . ?
C7 N3 N4 109.26(14) . . ?
C8 N4 N3 106.73(15) . . ?
C7 N5 N6 124.89(17) . . ?
C7 N5 C8 105.84(15) . . ?
C8 N5 N6 129.17(16) . . ?
N5 N6 H6A 104.2(15) . . ?
N5 N6 H6B 106.5(15) . . ?
H6A N6 H6B 104(2) . . ?
C10 N7 C9 116.69(18) . . ?
N1 C1 S1 179.09(19) . . ?
N2 C2 H2 118.6 . . ?
N2 C2 C3 122.7(2) . . ?
C3 C2 H2 118.6 . . ?
C2 C3 H3 120.6 . . ?
C4 C3 C2 118.9(2) . . ?
C4 C3 H3 120.6 . . ?
C3 C4 H4 120.2 . . ?
C3 C4 C5 119.7(2) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 H5 120.8 . . ?
C6 C5 C4 118.3(2) . . ?
C6 C5 H5 120.8 . . ?
N2 C6 C5 121.98(19) . . ?
N2 C6 C7 111.71(16) . . ?
C5 C6 C7 126.28(19) . . ?
N3 C7 N5 108.31(16) . . ?
N3 C7 C6 120.76(17) . . ?
N5 C7 C6 130.87(17) . . ?
N4 C8 N5 109.84(16) . . ?
N4 C8 C9 123.80(17) . . ?
N5 C8 C9 126.35(16) . . ?
N7 C9 C8 116.61(17) . . ?
N7 C9 C13 123.58(18) . . ?
C13 C9 C8 119.81(17) . . ?
N7 C10 H10 118.2 . . ?
N7 C10 C11 123.64(19) . . ?
C11 C10 H10 118.2 . . ?
C10 C11 H11 120.4 . . ?
C10 C11 C12 119.2(2) . . ?
C12 C11 H11 120.4 . . ?
C11 C12 H12 120.7 . . ?
C11 C12 C13 118.7(2) . . ?
C13 C12 H12 120.7 . . ?
C9 C13 H13 120.9 . . ?
C12 C13 C9 118.15(19) . . ?
C12 C13 H13 120.9 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N6 H6A S1 0.89(2) 2.69(2) 3.450(2) 143.1(19) 4_676
N6 H6B N7 0.93(2) 2.12(2) 2.847(3) 135(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 N1 C1 S1 23(13) . . . . ?
Fe1 N2 C2 C3 -175.26(15) . . . . ?
Fe1 N2 C6 C5 173.88(14) . . . . ?
Fe1 N2 C6 C7 -8.06(19) . . . . ?
Fe1 N3 N4 C8 178.77(13) . . . . ?
Fe1 N3 C7 N5 -178.67(11) . . . . ?
Fe1 N3 C7 C6 3.9(2) . . . . ?
N1 Fe1 N1 C1 53(17) 3_666 . . . ?
N1 Fe1 N2 C2 91.93(16) 3_666 . . . ?
N1 Fe1 N2 C2 -88.07(16) . . . . ?
N1 Fe1 N2 C6 95.73(13) . . . . ?
N1 Fe1 N2 C6 -84.27(13) 3_666 . . . ?
N1 Fe1 N3 N4 83.24(17) . . . . ?
N1 Fe1 N3 N4 -96.76(17) 3_666 . . . ?
N1 Fe1 N3 C7 -96.80(14) . . . . ?
N1 Fe1 N3 C7 83.20(14) 3_666 . . . ?
N2 Fe1 N1 C1 115.3(7) 3_666 . . . ?
N2 Fe1 N1 C1 -64.7(7) . . . . ?
N2 Fe1 N2 C2 -72(6) 3_666 . . . ?
N2 Fe1 N2 C6 112(6) 3_666 . . . ?
N2 Fe1 N3 N4 -5.90(17) 3_666 . . . ?
N2 Fe1 N3 N4 174.10(17) . . . . ?
N2 Fe1 N3 C7 -5.94(13) . . . . ?
N2 Fe1 N3 C7 174.06(13) 3_666 . . . ?
N2 C2 C3 C4 1.2(3) . . . . ?
N2 C6 C7 N3 2.9(2) . . . . ?
N2 C6 C7 N5 -173.89(17) . . . . ?
N3 Fe1 N1 C1 10.0(7) . . . . ?
N3 Fe1 N1 C1 -170.0(7) 3_666 . . . ?
N3 Fe1 N2 C2 -175.99(16) . . . . ?
N3 Fe1 N2 C2 4.01(16) 3_666 . . . ?
N3 Fe1 N2 C6 -172.18(12) 3_666 . . . ?
N3 Fe1 N2 C6 7.82(12) . . . . ?
N3 Fe1 N3 N4 129(14) 3_666 . . . ?
N3 Fe1 N3 C7 -51(14) 3_666 . . . ?
N3 N4 C8 N5 0.6(2) . . . . ?
N3 N4 C8 C9 -178.61(15) . . . . ?
N4 N3 C7 N5 1.3(2) . . . . ?
N4 N3 C7 C6 -176.15(15) . . . . ?
N4 C8 C9 N7 -172.10(17) . . . . ?
N4 C8 C9 C13 7.8(3) . . . . ?
N5 C8 C9 N7 8.8(3) . . . . ?
N5 C8 C9 C13 -171.34(17) . . . . ?
N6 N5 C7 N3 175.73(17) . . . . ?
N6 N5 C7 C6 -7.2(3) . . . . ?
N6 N5 C8 N4 -176.28(18) . . . . ?
N6 N5 C8 C9 2.9(3) . . . . ?
N7 C9 C13 C12 -2.0(3) . . . . ?
N7 C10 C11 C12 -0.7(3) . . . . ?
C2 N2 C6 C5 -2.6(3) . . . . ?
C2 N2 C6 C7 175.48(16) . . . . ?
C2 C3 C4 C5 -1.6(3) . . . . ?
C3 C4 C5 C6 0.0(3) . . . . ?
C4 C5 C6 N2 2.2(3) . . . . ?
C4 C5 C6 C7 -175.58(18) . . . . ?
C5 C6 C7 N3 -179.12(18) . . . . ?
C5 C6 C7 N5 4.1(3) . . . . ?
C6 N2 C2 C3 0.9(3) . . . . ?
C7 N3 N4 C8 -1.2(2) . . . . ?
C7 N5 C8 N4 0.1(2) . . . . ?
C7 N5 C8 C9 179.36(17) . . . . ?
C8 N5 C7 N3 -0.89(19) . . . . ?
C8 N5 C7 C6 176.22(18) . . . . ?
C8 C9 C13 C12 178.11(17) . . . . ?
C9 N7 C10 C11 -0.7(3) . . . . ?
C10 N7 C9 C8 -177.97(17) . . . . ?
C10 N7 C9 C13 2.2(3) . . . . ?
C10 C11 C12 C13 0.9(3) . . . . ?
C11 C12 C13 C9 0.4(3) . . . . ?

####################################################################### 
# 
# 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_210k
_database_code_depnum_ccdc_archive 'CCDC 1422237'
_audit_update_record             
;
2015-09-03 deposited with the CCDC.
2016-01-08 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT012_210k                
;
PROBLEM: No _shelx_res_checksum found in CIF.............     Please Check
RESPONSE: Structures were refined using earlier version of ShelXL, res and hkl files are included.
;
_vrf_PLAT013_210k                
;
PROBLEM: No _shelx_hkl_checksum found in CIF.............     Please Check
RESPONSE: Structures were refined using earlier version of ShelXL, res and hkl files are included.
;

# Added during the CSD deposition process: Thursday 3rd of September 2015 03:22:34 PM
# end Validation Reply Form

_audit_creation_date             2013-11-29
_audit_creation_method           
;
  Olex2 1.2
  (compiled Apr 23 2013 17:59:47, GUI svn.r4466)
;
_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'

_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_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.5008(3)
_cell_length_b                   10.1744(4)
_cell_length_c                   16.3606(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.6840(10)
_cell_angle_gamma                90.00
_cell_volume                     1412.11(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6314
_cell_measurement_temperature    210
_cell_measurement_theta_max      27.94
_cell_measurement_theta_min      2.36
_exptl_absorpt_coefficient_mu    0.728
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.870
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (G. Sheldrick, 1998)'
_exptl_crystal_colour            reddish
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.26
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_av_unetI/netI     0.0285
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            15676
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         2.36
_diffrn_ambient_temperature      210
_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       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                2735
_reflns_number_total             3521
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SMART (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         0.369
_refine_diff_density_min         -0.367
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         3521
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0320
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0394P)²+0.3327P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0767
_refine_ls_wR_factor_ref         0.0835
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H6A(0.051) H6B(0.051) H2(0.053) H3(0.061) H4(0.062) H5(0.052)
 H10(0.049) H11(0.049) H12(0.048) H13(0.045)
 Fixed X: Fe1(0.5) H2(0.8192) H3(1.0538) H4(1.096) H5(0.8966) H10(0.3593)
 H11(0.117) H12(-0.0021) H13(0.1324)
 Fixed Y: Fe1(0.5) H2(0.4666) H3(0.5767) H4(0.779) H5(0.8716) H10(1.273)
 H11(1.2365) H12(1.0307) H13(0.865)
 Fixed Z: Fe1(0.5) H2(0.4083) H3(0.3933) H4(0.4567) H5(0.5304) H10(0.6936)
 H11(0.745) H12(0.7274) H13(0.6606)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.5000 0.5000 0.5000 0.02771(10) Uani 1 2 d S . .
S1 S 0.26322(6) 0.71872(6) 0.25711(3) 0.04834(14) Uani 1 1 d . . .
N1 N 0.39326(17) 0.56996(15) 0.38827(9) 0.0378(3) Uani 1 1 d . . .
N2 N 0.71918(16) 0.60018(15) 0.47499(9) 0.0354(3) Uani 1 1 d . . .
N3 N 0.47507(16) 0.69090(14) 0.54814(8) 0.0336(3) Uani 1 1 d . . .
N4 N 0.35693(16) 0.75894(14) 0.58157(8) 0.0322(3) Uani 1 1 d . . .
N5 N 0.56754(16) 0.88467(14) 0.58066(8) 0.0323(3) Uani 1 1 d . . .
N6 N 0.67730(19) 0.98898(17) 0.59512(11) 0.0424(4) Uani 1 1 d . . .
H6A H 0.618(3) 1.059(2) 0.6042(13) 0.051 Uiso 1 1 d . . .
H6B H 0.729(3) 0.970(2) 0.6453(14) 0.051 Uiso 1 1 d . . .
N7 N 0.39188(18) 1.09707(14) 0.64841(9) 0.0374(3) Uani 1 1 d . . .
C1 C 0.33856(19) 0.63085(17) 0.33376(10) 0.0328(4) Uani 1 1 d . . .
C2 C 0.8345(2) 0.5495(2) 0.43287(12) 0.0441(4) Uani 1 1 d . . .
H2 H 0.8192 0.4666 0.4083 0.053 Uiso 1 1 calc R . .
C3 C 0.9757(2) 0.6144(2) 0.42406(13) 0.0512(5) Uani 1 1 d . . .
H3 H 1.0538 0.5767 0.3933 0.061 Uiso 1 1 calc R . .
C4 C 1.0000(2) 0.7344(2) 0.46096(13) 0.0519(5) Uani 1 1 d . . .
H4 H 1.0960 0.7790 0.4567 0.062 Uiso 1 1 calc R . .
C5 C 0.8821(2) 0.7896(2) 0.50451(11) 0.0437(4) Uani 1 1 d . . .
H5 H 0.8966 0.8716 0.5304 0.052 Uiso 1 1 calc R . .
C6 C 0.74210(19) 0.72077(18) 0.50896(10) 0.0343(4) Uani 1 1 d . . .
C7 C 0.60107(19) 0.76697(17) 0.54693(10) 0.0317(4) Uani 1 1 d . . .
C8 C 0.41341(19) 0.87583(17) 0.60151(9) 0.0314(3) Uani 1 1 d . . .
C9 C 0.3243(2) 0.97808(16) 0.64109(10) 0.0326(4) Uani 1 1 d . . .
C10 C 0.3132(2) 1.18937(18) 0.68700(11) 0.0409(4) Uani 1 1 d . . .
H10 H 0.3593 1.2730 0.6936 0.049 Uiso 1 1 calc R . .
C11 C 0.1676(2) 1.16870(19) 0.71778(11) 0.0408(4) Uani 1 1 d . . .
H11 H 0.1170 1.2365 0.7450 0.049 Uiso 1 1 calc R . .
C12 C 0.0977(2) 1.04694(19) 0.70781(11) 0.0400(4) Uani 1 1 d . . .
H12 H -0.0021 1.0307 0.7274 0.048 Uiso 1 1 calc R . .
C13 C 0.1770(2) 0.94888(18) 0.66849(11) 0.0376(4) Uani 1 1 d . . .
H13 H 0.1324 0.8650 0.6606 0.045 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 2.1115(15) 3_666 ?
Fe1 N1 2.1114(15) . ?
Fe1 N2 2.1854(14) 3_666 ?
Fe1 N2 2.1854(14) . ?
Fe1 N3 2.1117(14) 3_666 ?
Fe1 N3 2.1117(14) . ?
S1 C1 1.6366(18) . ?
N1 C1 1.159(2) . ?
N2 C2 1.338(2) . ?
N2 C6 1.356(2) . ?
N3 N4 1.3629(19) . ?
N3 C7 1.323(2) . ?
N4 C8 1.316(2) . ?
N5 N6 1.423(2) . ?
N5 C7 1.356(2) . ?
N5 C8 1.378(2) . ?
N6 H6A 0.89(2) . ?
N6 H6B 0.93(2) . ?
N7 C9 1.342(2) . ?
N7 C10 1.335(2) . ?
C2 H2 0.9400 . ?
C2 C3 1.385(3) . ?
C3 H3 0.9400 . ?
C3 C4 1.372(3) . ?
C4 H4 0.9400 . ?
C4 C5 1.385(3) . ?
C5 H5 0.9400 . ?
C5 C6 1.386(2) . ?
C6 C7 1.463(2) . ?
C8 C9 1.463(2) . ?
C9 C13 1.389(2) . ?
C10 H10 0.9400 . ?
C10 C11 1.382(3) . ?
C11 H11 0.9400 . ?
C11 C12 1.379(3) . ?
C12 H12 0.9400 . ?
C12 C13 1.385(3) . ?
C13 H13 0.9400 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Fe1 N1 180.00(4) . 3_666 ?
N1 Fe1 N2 89.72(5) . 3_666 ?
N1 Fe1 N2 89.73(5) 3_666 . ?
N1 Fe1 N2 90.27(5) 3_666 3_666 ?
N1 Fe1 N2 90.27(5) . . ?
N1 Fe1 N3 92.01(6) 3_666 . ?
N1 Fe1 N3 87.99(6) . . ?
N1 Fe1 N3 87.99(6) 3_666 3_666 ?
N1 Fe1 N3 92.01(6) . 3_666 ?
N2 Fe1 N2 180.0 3_666 . ?
N3 Fe1 N2 75.41(5) . . ?
N3 Fe1 N2 104.59(5) 3_666 . ?
N3 Fe1 N2 104.60(5) . 3_666 ?
N3 Fe1 N2 75.41(5) 3_666 3_666 ?
N3 Fe1 N3 180.0 . 3_666 ?
C1 N1 Fe1 167.33(14) . . ?
C2 N2 Fe1 125.37(14) . . ?
C2 N2 C6 117.98(16) . . ?
C6 N2 Fe1 116.56(11) . . ?
N4 N3 Fe1 135.32(10) . . ?
C7 N3 Fe1 115.59(11) . . ?
C7 N3 N4 109.09(13) . . ?
C8 N4 N3 106.98(13) . . ?
C7 N5 N6 124.99(15) . . ?
C7 N5 C8 105.73(14) . . ?
C8 N5 N6 129.15(15) . . ?
N5 N6 H6A 104.4(14) . . ?
N5 N6 H6B 104.9(14) . . ?
H6A N6 H6B 105.3(19) . . ?
C10 N7 C9 116.86(16) . . ?
N1 C1 S1 179.11(17) . . ?
N2 C2 H2 118.7 . . ?
N2 C2 C3 122.6(2) . . ?
C3 C2 H2 118.7 . . ?
C2 C3 H3 120.5 . . ?
C4 C3 C2 119.01(19) . . ?
C4 C3 H3 120.5 . . ?
C3 C4 H4 120.2 . . ?
C3 C4 C5 119.57(18) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 H5 120.8 . . ?
C4 C5 C6 118.3(2) . . ?
C6 C5 H5 120.8 . . ?
N2 C6 C5 122.45(17) . . ?
N2 C6 C7 111.39(14) . . ?
C5 C6 C7 126.12(17) . . ?
N3 C7 N5 108.60(14) . . ?
N3 C7 C6 120.32(15) . . ?
N5 C7 C6 130.98(15) . . ?
N4 C8 N5 109.59(15) . . ?
N4 C8 C9 124.17(15) . . ?
N5 C8 C9 126.24(15) . . ?
N7 C9 C8 116.74(15) . . ?
N7 C9 C13 123.64(17) . . ?
C13 C9 C8 119.62(15) . . ?
N7 C10 H10 118.2 . . ?
N7 C10 C11 123.57(17) . . ?
C11 C10 H10 118.2 . . ?
C10 C11 H11 120.6 . . ?
C12 C11 C10 118.86(17) . . ?
C12 C11 H11 120.6 . . ?
C11 C12 H12 120.6 . . ?
C11 C12 C13 118.89(18) . . ?
C13 C12 H12 120.6 . . ?
C9 C13 H13 120.9 . . ?
C12 C13 C9 118.13(17) . . ?
C12 C13 H13 120.9 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N6 H6A N7 0.89(2) 2.13(2) 2.851(2) 137.4(19) .
N6 H6B S1 0.93(2) 2.65(2) 3.4314(19) 142.1(17) 4_676
####################################################################### 
# 
# 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_180k
_database_code_depnum_ccdc_archive 'CCDC 1422238'
_audit_update_record             
;
2015-09-03 deposited with the CCDC.
2016-01-08 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT012_180k                
;
PROBLEM: No _shelx_res_checksum found in CIF.............     Please Check
RESPONSE: Structures were refined using earlier version of ShelXL, res and hkl files are included.
;
_vrf_PLAT013_180k                
;
PROBLEM: No _shelx_hkl_checksum found in CIF.............     Please Check
RESPONSE: Structures were refined using earlier version of ShelXL, res and hkl files are included.
;
_vrf_PLAT230_180k                
;
PROBLEM: Hirshfeld Test Diff for    C3     --  C4      ..        8.2 su
RESPONSE: Structure is part way through spin transition.
;

# Added during the CSD deposition process: Thursday 3rd of September 2015 03:22:34 PM
# end Validation Reply Form

_audit_creation_date             2013-11-29
_audit_creation_method           
;
  Olex2 1.2
  (compiled Apr 23 2013 17:59:47, GUI svn.r4466)
;
_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'

_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_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.4290(4)
_cell_length_b                   10.0626(5)
_cell_length_c                   16.2671(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.4020(10)
_cell_angle_gamma                90.00
_cell_volume                     1377.31(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4346
_cell_measurement_temperature    180
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.38
_exptl_absorpt_coefficient_mu    0.746
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.844
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (G. Sheldrick, 1998)'
_exptl_crystal_colour            reddish
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.26
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_av_unetI/netI     0.0376
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9303
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.38
_diffrn_ambient_temperature      180
_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_radiation_xray_symbol    K-L~3~
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                2661
_reflns_number_total             3428
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SMART (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         0.319
_refine_diff_density_min         -0.270
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         3428
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0335
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0357P)²+0.4128P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0760
_refine_ls_wR_factor_ref         0.0824
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H6A(0.041) H6B(0.041) H2(0.043) H3(0.051) H4(0.054) H5(0.045)
 H10(0.04) H11(0.039) H12(0.039) H13(0.037)
 Fixed X: Fe1(0.5) H2(0.8047) H3(1.0434) H4(1.0995) H5(0.9048) H10(0.3612)
 H11(0.1149) H12(-0.0074) H13(0.1291)
 Fixed Y: Fe1(0.5) H2(0.4521) H3(0.5576) H4(0.7598) H5(0.859) H10(1.2738)
 H11(1.2382) H12(1.0296) H13(0.8604)
 Fixed Z: Fe1(0.5) H2(0.403) H3(0.3842) H4(0.4497) H5(0.5283) H10(0.6927)
 H11(0.7446) H12(0.727) H13(0.6597)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.5000 0.5000 0.5000 0.02087(10) Uani 1 2 d S . .
S1 S 0.26447(6) 0.71572(6) 0.25988(3) 0.03915(14) Uani 1 1 d . . .
N1 N 0.39774(18) 0.57034(15) 0.39388(10) 0.0292(3) Uani 1 1 d . . .
N2 N 0.71336(18) 0.58863(16) 0.47395(9) 0.0296(3) Uani 1 1 d . . .
N3 N 0.47591(17) 0.68268(15) 0.54841(9) 0.0271(3) Uani 1 1 d . . .
N4 N 0.35606(17) 0.75280(15) 0.58087(9) 0.0265(3) Uani 1 1 d . . .
N5 N 0.56942(17) 0.87912(15) 0.58050(9) 0.0268(3) Uani 1 1 d . . .
N6 N 0.6806(2) 0.98411(18) 0.59420(11) 0.0344(4) Uani 1 1 d . . .
H6A H 0.627(3) 1.055(2) 0.6048(14) 0.041 Uiso 1 1 d . . .
H6B H 0.734(3) 0.963(2) 0.6445(15) 0.041 Uiso 1 1 d . . .
N7 N 0.39245(19) 1.09478(15) 0.64711(10) 0.0306(4) Uani 1 1 d . . .
C1 C 0.3415(2) 0.62968(18) 0.33813(12) 0.0273(4) Uani 1 1 d . . .
C2 C 0.8250(2) 0.5357(2) 0.42861(12) 0.0361(5) Uani 1 1 d . . .
H2 H 0.8047 0.4521 0.4030 0.043 Uiso 1 1 calc R . .
C3 C 0.9679(2) 0.5975(2) 0.41758(13) 0.0425(5) Uani 1 1 d . . .
H3 H 1.0434 0.5576 0.3842 0.051 Uiso 1 1 calc R . .
C4 C 1.0001(2) 0.7173(3) 0.45527(13) 0.0452(6) Uani 1 1 d . . .
H4 H 1.0995 0.7598 0.4497 0.054 Uiso 1 1 calc R . .
C5 C 0.8855(2) 0.7760(2) 0.50176(12) 0.0373(5) Uani 1 1 d . . .
H5 H 0.9048 0.8590 0.5283 0.045 Uiso 1 1 calc R . .
C6 C 0.7426(2) 0.7100(2) 0.50825(11) 0.0298(4) Uani 1 1 d . . .
C7 C 0.6034(2) 0.75905(18) 0.54731(11) 0.0265(4) Uani 1 1 d . . .
C8 C 0.4138(2) 0.87061(18) 0.60060(11) 0.0268(4) Uani 1 1 d . . .
C9 C 0.3235(2) 0.97504(17) 0.63982(11) 0.0271(4) Uani 1 1 d . . .
C10 C 0.3135(2) 1.18865(19) 0.68601(12) 0.0335(4) Uani 1 1 d . . .
H10 H 0.3612 1.2738 0.6927 0.040 Uiso 1 1 calc R . .
C11 C 0.1661(2) 1.1686(2) 0.71700(11) 0.0322(4) Uani 1 1 d . . .
H11 H 0.1149 1.2382 0.7446 0.039 Uiso 1 1 calc R . .
C12 C 0.0946(2) 1.0457(2) 0.70714(12) 0.0326(4) Uani 1 1 d . . .
H12 H -0.0074 1.0296 0.7270 0.039 Uiso 1 1 calc R . .
C13 C 0.1748(2) 0.94608(19) 0.66760(11) 0.0308(4) Uani 1 1 d . . .
H13 H 0.1291 0.8604 0.6597 0.037 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 2.0118(16) . ?
Fe1 N1 2.0118(16) 3_666 ?
Fe1 N2 2.0736(16) 3_666 ?
Fe1 N2 2.0736(16) . ?
Fe1 N3 2.0148(15) . ?
Fe1 N3 2.0148(15) 3_666 ?
S1 C1 1.641(2) . ?
N1 C1 1.163(2) . ?
N2 C2 1.340(2) . ?
N2 C6 1.360(2) . ?
N3 N4 1.364(2) . ?
N3 C7 1.322(2) . ?
N4 C8 1.314(2) . ?
N5 N6 1.421(2) . ?
N5 C7 1.361(2) . ?
N5 C8 1.374(2) . ?
N6 H6A 0.87(2) . ?
N6 H6B 0.93(2) . ?
N7 C9 1.340(2) . ?
N7 C10 1.336(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.376(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.373(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.393(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.385(3) . ?
C6 C7 1.453(2) . ?
C8 C9 1.465(3) . ?
C9 C13 1.389(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.383(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.381(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.388(3) . ?
C13 H13 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Fe1 N1 180.0 3_666 . ?
N1 Fe1 N2 90.34(6) 3_666 3_666 ?
N1 Fe1 N2 90.34(6) . . ?
N1 Fe1 N2 89.66(6) . 3_666 ?
N1 Fe1 N2 89.66(6) 3_666 . ?
N1 Fe1 N3 91.93(6) . 3_666 ?
N1 Fe1 N3 88.07(6) 3_666 3_666 ?
N1 Fe1 N3 88.07(6) . . ?
N1 Fe1 N3 91.93(6) 3_666 . ?
N2 Fe1 N2 180.0 3_666 . ?
N3 Fe1 N2 101.76(6) 3_666 . ?
N3 Fe1 N2 78.24(6) . . ?
N3 Fe1 N2 78.24(6) 3_666 3_666 ?
N3 Fe1 N2 101.76(6) . 3_666 ?
N3 Fe1 N3 180.00(3) 3_666 . ?
C1 N1 Fe1 169.66(15) . . ?
C2 N2 Fe1 125.97(14) . . ?
C2 N2 C6 117.84(17) . . ?
C6 N2 Fe1 116.17(12) . . ?
N4 N3 Fe1 135.84(12) . . ?
C7 N3 Fe1 115.09(12) . . ?
C7 N3 N4 109.02(15) . . ?
C8 N4 N3 106.82(14) . . ?
C7 N5 N6 124.72(16) . . ?
C7 N5 C8 105.41(15) . . ?
C8 N5 N6 129.76(16) . . ?
N5 N6 H6A 107.2(15) . . ?
N5 N6 H6B 104.3(14) . . ?
H6A N6 H6B 104(2) . . ?
C10 N7 C9 116.88(17) . . ?
N1 C1 S1 178.91(17) . . ?
N2 C2 H2 118.6 . . ?
N2 C2 C3 122.7(2) . . ?
C3 C2 H2 118.6 . . ?
C2 C3 H3 120.3 . . ?
C4 C3 C2 119.4(2) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 H4 120.4 . . ?
C3 C4 C5 119.3(2) . . ?
C5 C4 H4 120.4 . . ?
C4 C5 H5 120.9 . . ?
C6 C5 C4 118.2(2) . . ?
C6 C5 H5 120.9 . . ?
N2 C6 C5 122.47(18) . . ?
N2 C6 C7 110.67(15) . . ?
C5 C6 C7 126.80(19) . . ?
N3 C7 N5 108.67(16) . . ?
N3 C7 C6 119.12(16) . . ?
N5 C7 C6 132.02(16) . . ?
N4 C8 N5 110.07(16) . . ?
N4 C8 C9 124.01(16) . . ?
N5 C8 C9 125.92(16) . . ?
N7 C9 C8 116.75(16) . . ?
N7 C9 C13 123.71(18) . . ?
C13 C9 C8 119.54(17) . . ?
N7 C10 H10 118.2 . . ?
N7 C10 C11 123.57(18) . . ?
C11 C10 H10 118.2 . . ?
C10 C11 H11 120.5 . . ?
C12 C11 C10 118.94(18) . . ?
C12 C11 H11 120.5 . . ?
C11 C12 H12 120.7 . . ?
C11 C12 C13 118.63(19) . . ?
C13 C12 H12 120.7 . . ?
C9 C13 H13 120.9 . . ?
C12 C13 C9 118.24(18) . . ?
C12 C13 H13 120.9 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N6 H6A N7 0.87(2) 2.17(2) 2.851(2) 135(2) .
N6 H6B S1 0.93(2) 2.60(2) 3.403(2) 144.2(18) 4_676
####################################################################### 
# 
# 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_165k
_database_code_depnum_ccdc_archive 'CCDC 1422239'
_audit_update_record             
;
2015-09-03 deposited with the CCDC.
2016-01-08 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT012_165k                
;
PROBLEM: No _shelx_res_checksum found in CIF.............     Please Check
RESPONSE: Structures were refined using earlier version of ShelXL, res and hkl files are included.
;
_vrf_PLAT013_165k                
;
PROBLEM: No _shelx_hkl_checksum found in CIF.............     Please Check
RESPONSE: Structures were refined using earlier version of ShelXL, res and hkl files are included.
;

# Added during the CSD deposition process: Thursday 3rd of September 2015 03:22:34 PM
# end Validation Reply Form

_audit_creation_date             2013-11-29
_audit_creation_method           
;
  Olex2 1.2
  (compiled Apr 23 2013 17:59:47, GUI svn.r4466)
;
_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'

_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_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.3913(4)
_cell_length_b                   10.0025(5)
_cell_length_c                   16.2339(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.3210(10)
_cell_angle_gamma                90.00
_cell_volume                     1360.29(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4455
_cell_measurement_temperature    165
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.39
_exptl_absorpt_coefficient_mu    0.756
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7317
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (G. Sheldrick, 1998)'
_exptl_crystal_colour            reddish
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.26
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_av_unetI/netI     0.0359
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            9138
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         2.39
_diffrn_ambient_temperature      165
_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_radiation_xray_symbol    K-L~3~
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                2660
_reflns_number_total             3374
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SMART (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         0.329
_refine_diff_density_min         -0.326
_refine_diff_density_rms         0.058
_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     202
_refine_ls_number_reflns         3374
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0311
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0300P)²+0.6067P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0697
_refine_ls_wR_factor_ref         0.0755
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.5000 0.5000 0.5000 0.01745(9) Uani 1 2 d S . .
S1 S 0.26449(6) 0.71416(5) 0.26122(3) 0.03202(13) Uani 1 1 d . . .
N1 N 0.39981(17) 0.57055(14) 0.39666(9) 0.0227(3) Uani 1 1 d . . .
N2 N 0.71060(17) 0.58347(14) 0.47344(9) 0.0224(3) Uani 1 1 d . . .
N3 N 0.47653(17) 0.67900(14) 0.54839(9) 0.0217(3) Uani 1 1 d . . .
N4 N 0.35606(17) 0.74994(14) 0.58036(9) 0.0218(3) Uani 1 1 d . . .
N5 N 0.57022(17) 0.87659(14) 0.58029(9) 0.0215(3) Uani 1 1 d . . .
N6 N 0.68232(19) 0.98254(16) 0.59362(11) 0.0281(3) Uani 1 1 d . . .
H6A H 0.625(3) 1.053(2) 0.6071(13) 0.034 Uiso 1 1 d . . .
H6B H 0.736(3) 0.962(2) 0.6442(14) 0.034 Uiso 1 1 d . . .
N7 N 0.39286(18) 1.09413(14) 0.64648(9) 0.0253(3) Uani 1 1 d . . .
C1 C 0.34307(19) 0.62882(17) 0.34044(11) 0.0215(3) Uani 1 1 d . . .
C2 C 0.8207(2) 0.52947(18) 0.42713(11) 0.0261(4) Uani 1 1 d . . .
H2 H 0.7988 0.4456 0.4015 0.031 Uiso 1 1 calc R . .
C3 C 0.9656(2) 0.5913(2) 0.41508(12) 0.0303(4) Uani 1 1 d . . .
H3 H 1.0401 0.5509 0.3809 0.036 Uiso 1 1 calc R . .
C4 C 1.0005(2) 0.7116(2) 0.45310(12) 0.0314(4) Uani 1 1 d . . .
H4 H 1.1006 0.7538 0.4469 0.038 Uiso 1 1 calc R . .
C5 C 0.8872(2) 0.7707(2) 0.50075(11) 0.0280(4) Uani 1 1 d . . .
H5 H 0.9081 0.8537 0.5277 0.034 Uiso 1 1 calc R . .
C6 C 0.7431(2) 0.70546(17) 0.50786(10) 0.0223(4) Uani 1 1 d . . .
C7 C 0.6049(2) 0.75556(17) 0.54752(10) 0.0220(4) Uani 1 1 d . . .
C8 C 0.4142(2) 0.86876(17) 0.60013(10) 0.0218(4) Uani 1 1 d . . .
C9 C 0.3233(2) 0.97393(16) 0.63930(10) 0.0221(4) Uani 1 1 d . . .
C10 C 0.3134(2) 1.18870(18) 0.68564(11) 0.0277(4) Uani 1 1 d . . .
H10 H 0.3615 1.2743 0.6925 0.033 Uiso 1 1 calc R . .
C11 C 0.1651(2) 1.16878(18) 0.71668(11) 0.0264(4) Uani 1 1 d . . .
H11 H 0.1136 1.2390 0.7443 0.032 Uiso 1 1 calc R . .
C12 C 0.0933(2) 1.04526(19) 0.70689(11) 0.0274(4) Uani 1 1 d . . .
H12 H -0.0091 1.0293 0.7269 0.033 Uiso 1 1 calc R . .
C13 C 0.1733(2) 0.94482(18) 0.66734(11) 0.0253(4) Uani 1 1 d . . .
H13 H 0.1272 0.8587 0.6596 0.030 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 1.9636(15) . ?
Fe1 N1 1.9636(15) 3_666 ?
Fe1 N2 2.0234(14) . ?
Fe1 N2 2.0234(14) 3_666 ?
Fe1 N3 1.9696(14) 3_666 ?
Fe1 N3 1.9696(14) . ?
S1 C1 1.6490(18) . ?
N1 C1 1.161(2) . ?
N2 C2 1.338(2) . ?
N2 C6 1.363(2) . ?
N3 N4 1.3622(19) . ?
N3 C7 1.323(2) . ?
N4 C8 1.317(2) . ?
N5 N6 1.425(2) . ?
N5 C7 1.361(2) . ?
N5 C8 1.369(2) . ?
N6 H6A 0.89(2) . ?
N6 H6B 0.93(2) . ?
N7 C9 1.339(2) . ?
N7 C10 1.339(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.388(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.376(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.392(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.384(2) . ?
C6 C7 1.448(2) . ?
C8 C9 1.466(2) . ?
C9 C13 1.394(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.384(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.380(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.386(3) . ?
C13 H13 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Fe1 N1 179.999(1) 3_666 . ?
N1 Fe1 N2 89.68(6) 3_666 . ?
N1 Fe1 N2 89.68(6) . 3_666 ?
N1 Fe1 N2 90.32(6) . . ?
N1 Fe1 N2 90.32(6) 3_666 3_666 ?
N1 Fe1 N3 91.93(6) . 3_666 ?
N1 Fe1 N3 88.07(6) 3_666 3_666 ?
N1 Fe1 N3 88.07(6) . . ?
N1 Fe1 N3 91.93(6) 3_666 . ?
N2 Fe1 N2 180.0 . 3_666 ?
N3 Fe1 N2 79.55(6) 3_666 3_666 ?
N3 Fe1 N2 100.45(6) . 3_666 ?
N3 Fe1 N2 100.45(6) 3_666 . ?
N3 Fe1 N2 79.55(6) . . ?
N3 Fe1 N3 180.0 3_666 . ?
C1 N1 Fe1 170.90(14) . . ?
C2 N2 Fe1 126.37(12) . . ?
C2 N2 C6 117.59(15) . . ?
C6 N2 Fe1 116.03(11) . . ?
N4 N3 Fe1 135.98(11) . . ?
C7 N3 Fe1 114.94(12) . . ?
C7 N3 N4 108.99(14) . . ?
C8 N4 N3 106.88(14) . . ?
C7 N5 N6 124.52(15) . . ?
C7 N5 C8 105.69(14) . . ?
C8 N5 N6 129.70(15) . . ?
N5 N6 H6A 105.4(14) . . ?
N5 N6 H6B 104.3(13) . . ?
H6A N6 H6B 101.5(18) . . ?
C9 N7 C10 116.70(16) . . ?
N1 C1 S1 178.88(16) . . ?
N2 C2 H2 118.7 . . ?
N2 C2 C3 122.57(18) . . ?
C3 C2 H2 118.7 . . ?
C2 C3 H3 120.3 . . ?
C4 C3 C2 119.45(18) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 H4 120.5 . . ?
C3 C4 C5 119.08(17) . . ?
C5 C4 H4 120.5 . . ?
C4 C5 H5 120.9 . . ?
C6 C5 C4 118.30(18) . . ?
C6 C5 H5 120.9 . . ?
N2 C6 C5 122.90(16) . . ?
N2 C6 C7 110.20(14) . . ?
C5 C6 C7 126.83(16) . . ?
N3 C7 N5 108.55(15) . . ?
N3 C7 C6 118.57(15) . . ?
N5 C7 C6 132.59(15) . . ?
N4 C8 N5 109.88(15) . . ?
N4 C8 C9 123.95(16) . . ?
N5 C8 C9 126.16(15) . . ?
N7 C9 C8 116.55(16) . . ?
N7 C9 C13 123.83(16) . . ?
C13 C9 C8 119.62(15) . . ?
N7 C10 H10 118.2 . . ?
N7 C10 C11 123.65(17) . . ?
C11 C10 H10 118.2 . . ?
C10 C11 H11 120.6 . . ?
C12 C11 C10 118.87(17) . . ?
C12 C11 H11 120.6 . . ?
C11 C12 H12 120.6 . . ?
C11 C12 C13 118.85(18) . . ?
C13 C12 H12 120.6 . . ?
C9 C13 H13 121.0 . . ?
C12 C13 C9 118.06(17) . . ?
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 N7 0.89(2) 2.13(2) 2.850(2) 138.4(19) .
N6 H6B S1 0.93(2) 2.59(2) 3.3958(18) 144.5(17) 4_676

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_150k
_database_code_depnum_ccdc_archive 'CCDC 1422240'
_audit_update_record             
;
2015-09-03 deposited with the CCDC.
2016-01-08 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT012_150k                
;
PROBLEM: No _shelx_res_checksum found in CIF.............     Please Check
RESPONSE: Structures were refined using earlier version of ShelXL, res and hkl files are included.
;
_vrf_PLAT013_150k                
;
PROBLEM: No _shelx_hkl_checksum found in CIF.............     Please Check
RESPONSE: Structures were refined using earlier version of ShelXL, res and hkl files are included.
;

# Added during the CSD deposition process: Thursday 3rd of September 2015 03:22:34 PM
# end Validation Reply Form

_audit_creation_date             2013-11-29
_audit_creation_method           
;
  Olex2 1.2
  (compiled Apr 23 2013 17:59:47, GUI svn.r4466)
;
_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'

_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_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.3770(9)
_cell_length_b                   9.9820(11)
_cell_length_c                   16.1977(17)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.306(2)
_cell_angle_gamma                90.00
_cell_volume                     1352.2(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7561
_cell_measurement_temperature    150
_cell_measurement_theta_max      28.23
_cell_measurement_theta_min      2.40
_exptl_absorpt_coefficient_mu    0.760
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.825
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (G. Sheldrick, 1998)'
_exptl_crystal_colour            reddish
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.26
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_av_unetI/netI     0.0279
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            14820
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         2.40
_diffrn_ambient_temperature      150
_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       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                2756
_reflns_number_total             3357
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SMART (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         0.342
_refine_diff_density_min         -0.326
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         3357
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0293
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0331P)²+0.6814P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0700
_refine_ls_wR_factor_ref         0.0752
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H6A(0.03) H6B(0.03) H2(0.027) H3(0.031) H4(0.032) H5(0.029)
 H10(0.03) H11(0.028) H12(0.029) H13(0.028)
 Fixed X: Fe1(0.5) H2(0.7983) H3(1.0399) H4(1.1013) H5(0.9093) H10(0.3616)
 H11(0.1141) H12(-0.0099) H13(0.1269)
 Fixed Y: Fe1(0.5) H2(0.4444) H3(0.5493) H4(0.7527) H5(0.8528) H10(1.2751)
 H11(1.2395) H12(1.0295) H13(0.8586)
 Fixed Z: Fe1(0.5) H2(0.4008) H3(0.3801) H4(0.4463) H5(0.5276) H10(0.6922)
 H11(0.7446) H12(0.7269) H13(0.6593)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.5000 0.5000 0.5000 0.01589(9) Uani 1 2 d S . .
S1 S 0.26459(5) 0.71389(5) 0.26144(3) 0.02826(11) Uani 1 1 d . . .
N1 N 0.40028(15) 0.57072(14) 0.39698(8) 0.0202(3) Uani 1 1 d . . .
N2 N 0.71024(15) 0.58239(13) 0.47333(8) 0.0192(3) Uani 1 1 d . . .
N3 N 0.47673(15) 0.67823(14) 0.54837(8) 0.0192(3) Uani 1 1 d . . .
N4 N 0.35609(15) 0.74951(13) 0.58022(8) 0.0195(3) Uani 1 1 d . . .
N5 N 0.57086(16) 0.87637(13) 0.58018(8) 0.0193(3) Uani 1 1 d . . .
N6 N 0.68280(18) 0.98233(15) 0.59356(10) 0.0249(3) Uani 1 1 d . . .
H6A H 0.736(2) 0.965(2) 0.6436(13) 0.030 Uiso 1 1 d . . .
H6B H 0.628(2) 1.055(2) 0.6051(12) 0.030 Uiso 1 1 d . . .
N7 N 0.39285(17) 1.09446(14) 0.64635(9) 0.0229(3) Uani 1 1 d . . .
C1 C 0.34336(18) 0.62881(16) 0.34083(10) 0.0198(3) Uani 1 1 d . . .
C2 C 0.82049(19) 0.52829(17) 0.42658(10) 0.0228(3) Uani 1 1 d . . .
H2 H 0.7983 0.4444 0.4008 0.027 Uiso 1 1 calc R . .
C3 C 0.9655(2) 0.58990(18) 0.41444(11) 0.0260(4) Uani 1 1 d . . .
H3 H 1.0399 0.5493 0.3801 0.031 Uiso 1 1 calc R . .
C4 C 1.0010(2) 0.71061(18) 0.45265(11) 0.0269(4) Uani 1 1 d . . .
H4 H 1.1013 0.7527 0.4463 0.032 Uiso 1 1 calc R . .
C5 C 0.88804(19) 0.76975(18) 0.50053(10) 0.0241(3) Uani 1 1 d . . .
H5 H 0.9093 0.8528 0.5276 0.029 Uiso 1 1 calc R . .
C6 C 0.74343(19) 0.70453(16) 0.50775(10) 0.0202(3) Uani 1 1 d . . .
C7 C 0.60529(18) 0.75513(16) 0.54747(9) 0.0196(3) Uani 1 1 d . . .
C8 C 0.41423(19) 0.86846(16) 0.59998(9) 0.0194(3) Uani 1 1 d . . .
C9 C 0.32302(19) 0.97375(16) 0.63911(10) 0.0200(3) Uani 1 1 d . . .
C10 C 0.3135(2) 1.18933(17) 0.68550(10) 0.0251(4) Uani 1 1 d . . .
H10 H 0.3616 1.2751 0.6922 0.030 Uiso 1 1 calc R . .
C11 C 0.1653(2) 1.16928(17) 0.71677(10) 0.0237(3) Uani 1 1 d . . .
H11 H 0.1141 1.2395 0.7446 0.028 Uiso 1 1 calc R . .
C12 C 0.0928(2) 1.04539(18) 0.70686(10) 0.0245(3) Uani 1 1 d . . .
H12 H -0.0099 1.0295 0.7269 0.029 Uiso 1 1 calc R . .
C13 C 0.1731(2) 0.94491(17) 0.66716(10) 0.0234(3) Uani 1 1 d . . .
H13 H 0.1269 0.8586 0.6593 0.028 Uiso 1 1 calc R . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 1.9545(14) 3_666 ?
Fe1 N1 1.9544(14) . ?
Fe1 N2 2.0131(13) 3_666 ?
Fe1 N2 2.0131(13) . ?
Fe1 N3 1.9582(14) . ?
Fe1 N3 1.9582(14) 3_666 ?
S1 C1 1.6470(17) . ?
N1 C1 1.158(2) . ?
N2 C2 1.341(2) . ?
N2 C6 1.363(2) . ?
N3 N4 1.3616(18) . ?
N3 C7 1.323(2) . ?
N4 C8 1.316(2) . ?
N5 N6 1.4218(19) . ?
N5 C7 1.359(2) . ?
N5 C8 1.371(2) . ?
N6 H6A 0.92(2) . ?
N6 H6B 0.88(2) . ?
N7 C9 1.342(2) . ?
N7 C10 1.338(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.386(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.379(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.390(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.386(2) . ?
C6 C7 1.447(2) . ?
C8 C9 1.465(2) . ?
C9 C13 1.390(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.382(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.383(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.386(2) . ?
C13 H13 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Fe1 N1 180.00(4) . 3_666 ?
N1 Fe1 N2 89.69(5) . 3_666 ?
N1 Fe1 N2 89.69(5) 3_666 . ?
N1 Fe1 N2 90.31(5) 3_666 3_666 ?
N1 Fe1 N2 90.31(5) . . ?
N1 Fe1 N3 88.04(6) 3_666 3_666 ?
N1 Fe1 N3 91.96(6) . 3_666 ?
N1 Fe1 N3 91.95(6) 3_666 . ?
N1 Fe1 N3 88.05(6) . . ?
N2 Fe1 N2 180.0 3_666 . ?
N3 Fe1 N2 100.19(5) 3_666 . ?
N3 Fe1 N2 79.82(5) . . ?
N3 Fe1 N2 79.81(5) 3_666 3_666 ?
N3 Fe1 N2 100.18(5) . 3_666 ?
N3 Fe1 N3 180.00(7) 3_666 . ?
C1 N1 Fe1 171.07(13) . . ?
C2 N2 Fe1 126.59(11) . . ?
C2 N2 C6 117.41(14) . . ?
C6 N2 Fe1 115.98(10) . . ?
N4 N3 Fe1 136.02(10) . . ?
C7 N3 Fe1 115.01(11) . . ?
C7 N3 N4 108.86(13) . . ?
C8 N4 N3 106.94(13) . . ?
C7 N5 N6 124.68(14) . . ?
C7 N5 C8 105.52(13) . . ?
C8 N5 N6 129.71(14) . . ?
N5 N6 H6A 106.1(13) . . ?
N5 N6 H6B 107.4(14) . . ?
H6A N6 H6B 101.4(18) . . ?
C10 N7 C9 116.81(15) . . ?
N1 C1 S1 178.91(16) . . ?
N2 C2 H2 118.7 . . ?
N2 C2 C3 122.63(16) . . ?
C3 C2 H2 118.7 . . ?
C2 C3 H3 120.3 . . ?
C4 C3 C2 119.50(16) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 H4 120.5 . . ?
C3 C4 C5 119.02(16) . . ?
C5 C4 H4 120.5 . . ?
C4 C5 H5 120.8 . . ?
C6 C5 C4 118.32(16) . . ?
C6 C5 H5 120.8 . . ?
N2 C6 C5 122.98(15) . . ?
N2 C6 C7 110.17(13) . . ?
C5 C6 C7 126.78(15) . . ?
N3 C7 N5 108.73(14) . . ?
N3 C7 C6 118.33(14) . . ?
N5 C7 C6 132.65(14) . . ?
N4 C8 N5 109.94(14) . . ?
N4 C8 C9 123.89(14) . . ?
N5 C8 C9 126.16(14) . . ?
N7 C9 C8 116.52(14) . . ?
N7 C9 C13 123.71(15) . . ?
C13 C9 C8 119.77(15) . . ?
N7 C10 H10 118.2 . . ?
N7 C10 C11 123.55(16) . . ?
C11 C10 H10 118.2 . . ?
C10 C11 H11 120.5 . . ?
C10 C11 C12 118.99(16) . . ?
C12 C11 H11 120.5 . . ?
C11 C12 H12 120.7 . . ?
C11 C12 C13 118.65(16) . . ?
C13 C12 H12 120.7 . . ?
C9 C13 H13 120.9 . . ?
C12 C13 C9 118.24(16) . . ?
C12 C13 H13 120.9 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N6 H6A S1 0.92(2) 2.61(2) 3.3890(17) 142.4(17) 4_676
N6 H6B N7 0.88(2) 2.16(2) 2.850(2) 135.3(18) .

####################################################################### 
# 
# 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_120k
_database_code_depnum_ccdc_archive 'CCDC 1422241'
_audit_update_record             
;
2015-09-03 deposited with the CCDC.
2016-01-08 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT012_120k                
;
PROBLEM: No _shelx_res_checksum found in CIF.............     Please Check
RESPONSE: Structures were refined using earlier version of ShelXL, res and hkl files are included.
;
_vrf_PLAT013_120k                
;
PROBLEM: No _shelx_hkl_checksum found in CIF.............     Please Check
RESPONSE: Structures were refined using earlier version of ShelXL, res and hkl files are included.
;

# Added during the CSD deposition process: Thursday 3rd of September 2015 03:22:34 PM
# end Validation Reply Form

_audit_creation_date             2013-11-29
_audit_creation_method           
;
  Olex2 1.2
  (compiled Apr 23 2013 17:59:47, GUI svn.r4466)
;
_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'

_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_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.3636(8)
_cell_length_b                   9.9597(10)
_cell_length_c                   16.1984(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.114(2)
_cell_angle_gamma                90.00
_cell_volume                     1347.3(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4658
_cell_measurement_temperature    120
_cell_measurement_theta_max      28.25
_cell_measurement_theta_min      2.40
_exptl_absorpt_coefficient_mu    0.763
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.756
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (G. Sheldrick, 1998)'
_exptl_crystal_colour            reddish
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_density_diffrn    1.599
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.26
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_av_unetI/netI     0.0378
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            9018
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.40
_diffrn_ambient_temperature      120
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 1K area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                2672
_reflns_number_total             3333
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SMART (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         0.360
_refine_diff_density_min         -0.414
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         3333
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0328
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0364P)²+0.6277P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0762
_refine_ls_wR_factor_ref         0.0813
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H6A(0.024) H6B(0.024) H2(0.022) H3(0.024) H4(0.026) H5(0.023)
 H10(0.025) H11(0.023) H12(0.024) H13(0.023)
 Fixed X: Fe1(0.5) H2(0.7984) H3(1.0404) H4(1.103) H5(0.9099) H10(0.3617)
 H11(0.1134) H12(-0.011) H13(0.1264)
 Fixed Y: Fe1(0.5) H2(0.4435) H3(0.5486) H4(0.7524) H5(0.853) H10(1.2763)
 H11(1.2408) H12(1.0303) H13(0.859)
 Fixed Z: Fe1(0.5) H2(0.4003) H3(0.3795) H4(0.4462) H5(0.5272) H10(0.6919)
 H11(0.745) H12(0.7268) H13(0.6595)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.5000 0.5000 0.5000 0.01286(10) Uani 1 2 d S . .
S1 S 0.26494(6) 0.71393(5) 0.26115(3) 0.02302(12) Uani 1 1 d . . .
N1 N 0.40049(17) 0.57052(15) 0.39710(9) 0.0164(3) Uani 1 1 d . . .
N2 N 0.71023(17) 0.58179(14) 0.47318(9) 0.0157(3) Uani 1 1 d . . .
N3 N 0.47670(17) 0.67828(15) 0.54840(9) 0.0157(3) Uani 1 1 d . . .
N4 N 0.35556(17) 0.74960(14) 0.58013(9) 0.0160(3) Uani 1 1 d . . .
N5 N 0.57105(17) 0.87656(14) 0.58014(9) 0.0162(3) Uani 1 1 d . . .
N6 N 0.68357(19) 0.98260(16) 0.59352(11) 0.0202(3) Uani 1 1 d . . .
H6A H 0.738(3) 0.965(2) 0.6436(14) 0.024 Uiso 1 1 d . . .
H6B H 0.626(3) 1.056(2) 0.6054(13) 0.024 Uiso 1 1 d . . .
N7 N 0.39279(18) 1.09518(14) 0.64631(10) 0.0186(3) Uani 1 1 d . . .
C1 C 0.3435(2) 0.62907(17) 0.34086(11) 0.0161(3) Uani 1 1 d . . .
C2 C 0.8207(2) 0.52747(17) 0.42618(11) 0.0179(4) Uani 1 1 d . . .
H2 H 0.7984 0.4435 0.4003 0.022 Uiso 1 1 calc R . .
C3 C 0.9660(2) 0.58925(19) 0.41403(12) 0.0203(4) Uani 1 1 d . . .
H3 H 1.0404 0.5486 0.3795 0.024 Uiso 1 1 calc R . .
C4 C 1.0024(2) 0.71050(19) 0.45243(12) 0.0214(4) Uani 1 1 d . . .
H4 H 1.1030 0.7524 0.4462 0.026 Uiso 1 1 calc R . .
C5 C 0.8888(2) 0.76967(18) 0.50023(11) 0.0191(4) Uani 1 1 d . . .
H5 H 0.9099 0.8530 0.5272 0.023 Uiso 1 1 calc R . .
C6 C 0.7439(2) 0.70416(17) 0.50763(11) 0.0162(3) Uani 1 1 d . . .
C7 C 0.6056(2) 0.75513(17) 0.54741(11) 0.0161(4) Uani 1 1 d . . .
C8 C 0.4141(2) 0.86885(17) 0.59974(11) 0.0162(3) Uani 1 1 d . . .
C9 C 0.3226(2) 0.97441(17) 0.63898(11) 0.0168(4) Uani 1 1 d . . .
C10 C 0.3135(2) 1.19036(18) 0.68539(11) 0.0206(4) Uani 1 1 d . . .
H10 H 0.3617 1.2763 0.6919 0.025 Uiso 1 1 calc R . .
C11 C 0.1647(2) 1.17046(18) 0.71697(11) 0.0193(4) Uani 1 1 d . . .
H11 H 0.1134 1.2408 0.7450 0.023 Uiso 1 1 calc R . .
C12 C 0.0920(2) 1.04621(19) 0.70691(11) 0.0199(4) Uani 1 1 d . . .
H12 H -0.0110 1.0303 0.7268 0.024 Uiso 1 1 calc R . .
C13 C 0.1726(2) 0.94552(18) 0.66723(11) 0.0190(4) Uani 1 1 d . . .
H13 H 0.1264 0.8590 0.6595 0.023 Uiso 1 1 calc R . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 1.9529(15) 3_666 ?
Fe1 N1 1.9528(15) . ?
Fe1 N2 2.0067(15) 3_666 ?
Fe1 N2 2.0067(15) . ?
Fe1 N3 1.9550(15) 3_666 ?
Fe1 N3 1.9550(15) . ?
S1 C1 1.6496(19) . ?
N1 C1 1.162(2) . ?
N2 C2 1.343(2) . ?
N2 C6 1.363(2) . ?
N3 N4 1.361(2) . ?
N3 C7 1.323(2) . ?
N4 C8 1.317(2) . ?
N5 N6 1.423(2) . ?
N5 C7 1.358(2) . ?
N5 C8 1.369(2) . ?
N6 H6A 0.93(2) . ?
N6 H6B 0.91(2) . ?
N7 C9 1.341(2) . ?
N7 C10 1.336(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.386(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.385(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.389(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.388(2) . ?
C6 C7 1.446(2) . ?
C8 C9 1.465(2) . ?
C9 C13 1.389(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.385(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.384(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.386(3) . ?
C13 H13 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Fe1 N1 179.999(1) . 3_666 ?
N1 Fe1 N2 89.60(6) . 3_666 ?
N1 Fe1 N2 89.60(6) 3_666 . ?
N1 Fe1 N2 90.40(6) 3_666 3_666 ?
N1 Fe1 N2 90.40(6) . . ?
N1 Fe1 N3 91.80(6) 3_666 . ?
N1 Fe1 N3 88.20(6) . . ?
N1 Fe1 N3 88.19(6) 3_666 3_666 ?
N1 Fe1 N3 91.81(6) . 3_666 ?
N2 Fe1 N2 180.0 3_666 . ?
N3 Fe1 N2 79.96(6) . . ?
N3 Fe1 N2 100.04(6) 3_666 . ?
N3 Fe1 N2 100.04(6) . 3_666 ?
N3 Fe1 N2 79.96(6) 3_666 3_666 ?
N3 Fe1 N3 180.0 . 3_666 ?
C1 N1 Fe1 170.90(14) . . ?
C2 N2 Fe1 126.68(12) . . ?
C2 N2 C6 117.33(15) . . ?
C6 N2 Fe1 115.98(11) . . ?
N4 N3 Fe1 135.89(11) . . ?
C7 N3 Fe1 114.94(12) . . ?
C7 N3 N4 109.06(14) . . ?
C8 N4 N3 106.69(14) . . ?
C7 N5 N6 124.57(15) . . ?
C7 N5 C8 105.52(14) . . ?
C8 N5 N6 129.83(15) . . ?
N5 N6 H6A 106.4(14) . . ?
N5 N6 H6B 106.3(14) . . ?
H6A N6 H6B 102.4(19) . . ?
C10 N7 C9 116.88(16) . . ?
N1 C1 S1 179.10(17) . . ?
N2 C2 H2 118.7 . . ?
N2 C2 C3 122.52(17) . . ?
C3 C2 H2 118.7 . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.76(17) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 H4 120.6 . . ?
C3 C4 C5 118.72(17) . . ?
C5 C4 H4 120.6 . . ?
C4 C5 H5 120.8 . . ?
C6 C5 C4 118.41(17) . . ?
C6 C5 H5 120.8 . . ?
N2 C6 C5 123.15(16) . . ?
N2 C6 C7 110.11(15) . . ?
C5 C6 C7 126.66(16) . . ?
N3 C7 N5 108.65(15) . . ?
N3 C7 C6 118.31(15) . . ?
N5 C7 C6 132.75(16) . . ?
N4 C8 N5 110.07(15) . . ?
N4 C8 C9 123.76(16) . . ?
N5 C8 C9 126.15(16) . . ?
N7 C9 C8 116.47(16) . . ?
N7 C9 C13 123.75(17) . . ?
C13 C9 C8 119.77(16) . . ?
N7 C10 H10 118.2 . . ?
N7 C10 C11 123.55(17) . . ?
C11 C10 H10 118.2 . . ?
C10 C11 H11 120.6 . . ?
C12 C11 C10 118.80(17) . . ?
C12 C11 H11 120.6 . . ?
C11 C12 H12 120.7 . . ?
C11 C12 C13 118.70(18) . . ?
C13 C12 H12 120.7 . . ?
C9 C13 H13 120.9 . . ?
C12 C13 C9 118.28(17) . . ?
C12 C13 H13 120.9 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N6 H6A S1 0.93(2) 2.61(2) 3.3862(18) 142.1(18) 4_676
N6 H6B N7 0.91(2) 2.13(2) 2.851(2) 136.1(19) .

####################################################################### 
# 
# 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_30kls
_database_code_depnum_ccdc_archive 'CCDC 1422242'
_audit_update_record             
;
2015-09-03 deposited with the CCDC.
2016-01-08 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT012_30kls               
;
PROBLEM: No _shelx_res_checksum found in CIF.............     Please Check
RESPONSE: Structures were refined using earlier version of ShelXL, res and hkl files are included.
;
_vrf_PLAT013_30kls               
;
PROBLEM: No _shelx_hkl_checksum found in CIF.............     Please Check
RESPONSE: Structures were refined using earlier version of ShelXL, res and hkl files are included.
;

# Added during the CSD deposition process: Thursday 3rd of September 2015 03:22:34 PM
# end Validation Reply Form

_audit_creation_date             2013-11-29
_audit_creation_method           
;
  Olex2 1.2
  (compiled Apr 23 2013 17:59:47, GUI svn.r4466)
;
_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'

_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_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.3411(4)
_cell_length_b                   9.9442(5)
_cell_length_c                   16.1668(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.1120(10)
_cell_angle_gamma                90.00
_cell_volume                     1338.99(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3875
_cell_measurement_temperature    30.0
_cell_measurement_theta_max      28.26
_cell_measurement_theta_min      2.41
_exptl_absorpt_coefficient_mu    0.768
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.787
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (G. Sheldrick, 1998)'
_exptl_crystal_colour            reddish
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.26
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_av_unetI/netI     0.0467
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            9018
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.41
_diffrn_ambient_temperature      30.0
_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_radiation_xray_symbol    K-L~3~
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                2600
_reflns_number_total             3318
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SMART (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         0.727
_refine_diff_density_min         -0.517
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         3318
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0341
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0416P)²+0.3980P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0797
_refine_ls_wR_factor_ref         0.0859
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H6A(0.014) H6B(0.014) H2(0.013) H3(0.013) H4(0.014) H5(0.014)
 H10(0.014) H11(0.014) H12(0.014) H13(0.013)
 Fixed X: Fe1(0.5) H2(0.7991) H3(1.0425) H4(1.1053) H5(0.9123) H10(0.3616)
 H11(0.1128) H12(-0.0126) H13(0.1251)
 Fixed Y: Fe1(0.5) H2(0.4426) H3(0.5477) H4(0.752) H5(0.8529) H10(1.2789)
 H11(1.2432) H12(1.032) H13(0.8602)
 Fixed Z: Fe1(0.5) H2(0.4002) H3(0.3785) H4(0.4457) H5(0.5269) H10(0.6919)
 H11(0.7453) H12(0.7276) H13(0.6595)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.5000 0.5000 0.5000 0.00706(10) Uani 1 2 d S . .
S1 S 0.26557(6) 0.71425(5) 0.26020(3) 0.01196(12) Uani 1 1 d . . .
N1 N 0.40060(18) 0.57073(15) 0.39687(10) 0.0095(3) Uani 1 1 d . . .
N2 N 0.71135(19) 0.58159(15) 0.47304(9) 0.0095(3) Uani 1 1 d . . .
N3 N 0.47686(19) 0.67903(15) 0.54830(9) 0.0097(3) Uani 1 1 d . . .
N4 N 0.35481(19) 0.75030(15) 0.58002(10) 0.0093(3) Uani 1 1 d . . .
N5 N 0.57166(19) 0.87759(15) 0.57979(10) 0.0091(3) Uani 1 1 d . . .
N6 N 0.6845(2) 0.98395(16) 0.59319(11) 0.0117(3) Uani 1 1 d . . .
H6A H 0.629(3) 1.058(2) 0.6028(13) 0.014 Uiso 1 1 d . . .
H6B H 0.734(3) 0.964(2) 0.6421(15) 0.014 Uiso 1 1 d . . .
N7 N 0.3928(2) 1.09724(15) 0.64599(10) 0.0112(3) Uani 1 1 d . . .
C1 C 0.3440(2) 0.62913(18) 0.34030(12) 0.0096(4) Uani 1 1 d . . .
C2 C 0.8218(2) 0.52683(18) 0.42595(12) 0.0105(4) Uani 1 1 d . . .
H2 H 0.7991 0.4426 0.4002 0.013 Uiso 1 1 calc R . .
C3 C 0.9681(2) 0.58844(19) 0.41330(12) 0.0112(4) Uani 1 1 d . . .
H3 H 1.0425 0.5477 0.3785 0.013 Uiso 1 1 calc R . .
C4 C 1.0043(2) 0.71000(18) 0.45192(12) 0.0119(4) Uani 1 1 d . . .
H4 H 1.1053 0.7520 0.4457 0.014 Uiso 1 1 calc R . .
C5 C 0.8908(2) 0.76947(19) 0.49988(12) 0.0113(4) Uani 1 1 d . . .
H5 H 0.9123 0.8529 0.5269 0.014 Uiso 1 1 calc R . .
C6 C 0.7449(2) 0.70432(18) 0.50754(11) 0.0091(4) Uani 1 1 d . . .
C7 C 0.6065(2) 0.75545(18) 0.54719(11) 0.0095(4) Uani 1 1 d . . .
C8 C 0.4140(2) 0.86982(18) 0.59943(11) 0.0102(4) Uani 1 1 d . . .
C9 C 0.3224(2) 0.97599(18) 0.63883(12) 0.0103(4) Uani 1 1 d . . .
C10 C 0.3132(2) 1.19283(19) 0.68542(12) 0.0115(4) Uani 1 1 d . . .
H10 H 0.3616 1.2789 0.6919 0.014 Uiso 1 1 calc R . .
C11 C 0.1641(2) 1.17263(19) 0.71719(12) 0.0114(4) Uani 1 1 d . . .
H11 H 0.1128 1.2432 0.7453 0.014 Uiso 1 1 calc R . .
C12 C 0.0906(2) 1.04788(19) 0.70740(11) 0.0113(4) Uani 1 1 d . . .
H12 H -0.0126 1.0320 0.7276 0.014 Uiso 1 1 calc R . .
C13 C 0.1715(2) 0.94682(19) 0.66731(11) 0.0107(4) Uani 1 1 d . . .
H13 H 0.1251 0.8602 0.6595 0.013 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 1.9523(16) . ?
Fe1 N1 1.9523(16) 3_666 ?
Fe1 N2 2.0098(16) 3_666 ?
Fe1 N2 2.0098(16) . ?
Fe1 N3 1.9577(15) . ?
Fe1 N3 1.9577(15) 3_666 ?
S1 C1 1.652(2) . ?
N1 C1 1.162(2) . ?
N2 C2 1.342(2) . ?
N2 C6 1.365(2) . ?
N3 N4 1.363(2) . ?
N3 C7 1.322(2) . ?
N4 C8 1.318(2) . ?
N5 N6 1.424(2) . ?
N5 C7 1.362(2) . ?
N5 C8 1.371(2) . ?
N6 H6A 0.88(2) . ?
N6 H6B 0.89(2) . ?
N7 C9 1.343(2) . ?
N7 C10 1.341(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.390(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.386(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.388(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.390(3) . ?
C6 C7 1.443(3) . ?
C8 C9 1.469(3) . ?
C9 C13 1.395(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.386(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.389(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.390(3) . ?
C13 H13 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Fe1 N1 180.0 3_666 . ?
N1 Fe1 N2 90.35(6) 3_666 3_666 ?
N1 Fe1 N2 90.35(6) . . ?
N1 Fe1 N2 89.65(6) . 3_666 ?
N1 Fe1 N2 89.65(6) 3_666 . ?
N1 Fe1 N3 91.92(6) . 3_666 ?
N1 Fe1 N3 88.08(6) 3_666 3_666 ?
N1 Fe1 N3 88.08(6) . . ?
N1 Fe1 N3 91.92(6) 3_666 . ?
N2 Fe1 N2 180.00(8) 3_666 . ?
N3 Fe1 N2 100.02(6) 3_666 . ?
N3 Fe1 N2 79.98(6) . . ?
N3 Fe1 N2 79.98(6) 3_666 3_666 ?
N3 Fe1 N2 100.02(6) . 3_666 ?
N3 Fe1 N3 179.998(1) 3_666 . ?
C1 N1 Fe1 171.09(15) . . ?
C2 N2 Fe1 126.62(13) . . ?
C2 N2 C6 117.56(16) . . ?
C6 N2 Fe1 115.81(12) . . ?
N4 N3 Fe1 135.61(12) . . ?
C7 N3 Fe1 114.76(13) . . ?
C7 N3 N4 109.52(15) . . ?
C8 N4 N3 106.28(15) . . ?
C7 N5 N6 124.62(16) . . ?
C7 N5 C8 105.47(15) . . ?
C8 N5 N6 129.82(15) . . ?
N5 N6 H6A 107.2(15) . . ?
N5 N6 H6B 104.0(15) . . ?
H6A N6 H6B 104(2) . . ?
C10 N7 C9 116.87(17) . . ?
N1 C1 S1 179.07(18) . . ?
N2 C2 H2 118.7 . . ?
N2 C2 C3 122.66(17) . . ?
C3 C2 H2 118.7 . . ?
C2 C3 H3 120.3 . . ?
C4 C3 C2 119.31(18) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 H4 120.5 . . ?
C3 C4 C5 118.97(18) . . ?
C5 C4 H4 120.5 . . ?
C4 C5 H5 120.7 . . ?
C4 C5 C6 118.57(17) . . ?
C6 C5 H5 120.7 . . ?
N2 C6 C5 122.80(17) . . ?
N2 C6 C7 110.19(16) . . ?
C5 C6 C7 126.92(17) . . ?
N3 C7 N5 108.40(16) . . ?
N3 C7 C6 118.55(16) . . ?
N5 C7 C6 132.74(17) . . ?
N4 C8 N5 110.32(16) . . ?
N4 C8 C9 123.66(17) . . ?
N5 C8 C9 126.00(17) . . ?
N7 C9 C8 116.57(17) . . ?
N7 C9 C13 123.81(17) . . ?
C13 C9 C8 119.61(17) . . ?
N7 C10 H10 118.3 . . ?
N7 C10 C11 123.45(18) . . ?
C11 C10 H10 118.3 . . ?
C10 C11 H11 120.4 . . ?
C10 C11 C12 119.12(17) . . ?
C12 C11 H11 120.4 . . ?
C11 C12 H12 120.8 . . ?
C11 C12 C13 118.45(18) . . ?
C13 C12 H12 120.8 . . ?
C9 C13 H13 120.9 . . ?
C12 C13 C9 118.26(18) . . ?
C12 C13 H13 120.9 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N6 H6A N7 0.88(2) 2.16(2) 2.853(2) 134.5(19) .
N6 H6B S1 0.89(2) 2.61(2) 3.3814(18) 145.0(19) 4_676

####################################################################### 
# 
# 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_30khs
_database_code_depnum_ccdc_archive 'CCDC 1422243'
_audit_update_record             
;
2015-09-03 deposited with the CCDC.
2016-01-08 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT012_30khs               
;
PROBLEM: No _shelx_res_checksum found in CIF.............     Please Check
RESPONSE: Structures were refined using earlier version of ShelXL, res and hkl files are included.
;
_vrf_PLAT013_30khs               
;
PROBLEM: No _shelx_hkl_checksum found in CIF.............     Please Check
RESPONSE: Structures were refined using earlier version of ShelXL, res and hkl files are included.
;

# Added during the CSD deposition process: Thursday 3rd of September 2015 03:22:34 PM
# end Validation Reply Form

_audit_creation_date             2013-12-02
_audit_creation_method           
;
  Olex2 1.2
  (compiled Apr 23 2013 17:59:47, GUI svn.r4466)
;
_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'

_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_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.4505(4)
_cell_length_b                   10.1273(5)
_cell_length_c                   16.3033(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.4910(10)
_cell_angle_gamma                90.00
_cell_volume                     1392.66(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5215
_cell_measurement_temperature    30
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.37
_exptl_absorpt_coefficient_mu    0.738
_exptl_absorpt_correction_T_max  0.7434
_exptl_absorpt_correction_T_min  0.4707
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (G. Sheldrick, 1998)'
_exptl_crystal_colour            reddish
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.26
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_av_unetI/netI     0.0347
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            9399
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         2.37
_diffrn_ambient_temperature      30
_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       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                2992
_reflns_number_total             3453
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SMART (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         0.369
_refine_diff_density_min         -0.332
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         3453
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0311
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0342P)²+0.5847P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0727
_refine_ls_wR_factor_ref         0.0758
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H6A(0.017) H6B(0.017) H2(0.016) H3(0.018) H4(0.018) H5(0.016)
 H10(0.016) H11(0.015) H12(0.016) H13(0.015)
 Fixed X: Fe1(0.5) H2(0.8244) H3(1.0617) H4(1.1031) H5(0.8988) H10(0.3587)
 H11(0.1132) H12(-0.0067) H13(0.1294)
 Fixed Y: Fe1(0.5) H2(0.4667) H3(0.5776) H4(0.7838) H5(0.8777) H10(1.2811)
 H11(1.2443) H12(1.0352) H13(0.8679)
 Fixed Z: Fe1(0.5) H2(0.4083) H3(0.393) H4(0.4566) H5(0.5299) H10(0.6934)
 H11(0.746) H12(0.7293) H13(0.6614)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.5000 0.5000 0.5000 0.00865(9) Uani 1 2 d S . .
S1 S 0.26528(5) 0.72086(4) 0.25320(2) 0.01406(10) Uani 1 1 d . . .
N1 N 0.39295(15) 0.57055(13) 0.38610(8) 0.0129(3) Uani 1 1 d . . .
N2 N 0.72287(15) 0.60233(12) 0.47491(8) 0.0116(3) Uani 1 1 d . . .
N3 N 0.47474(15) 0.69415(12) 0.54790(8) 0.0119(3) Uani 1 1 d . . .
N4 N 0.35564(15) 0.76254(12) 0.58159(8) 0.0109(3) Uani 1 1 d . . .
N5 N 0.56799(15) 0.88915(12) 0.58020(8) 0.0108(3) Uani 1 1 d . . .
N6 N 0.67852(17) 0.99391(13) 0.59517(9) 0.0138(3) Uani 1 1 d . . .
H6A H 0.618(2) 1.063(2) 0.6073(12) 0.017 Uiso 1 1 d . . .
H6B H 0.731(2) 0.9706(18) 0.6449(13) 0.017 Uiso 1 1 d . . .
N7 N 0.39090(16) 1.10293(12) 0.64838(8) 0.0125(3) Uani 1 1 d . . .
C1 C 0.33943(18) 0.63251(14) 0.33104(10) 0.0113(3) Uani 1 1 d . . .
C2 C 0.83965(18) 0.55108(15) 0.43292(10) 0.0133(3) Uani 1 1 d . . .
H2 H 0.8244 0.4667 0.4083 0.016 Uiso 1 1 calc R . .
C3 C 0.98191(19) 0.61614(15) 0.42390(10) 0.0148(3) Uani 1 1 d . . .
H3 H 1.0617 0.5776 0.3930 0.018 Uiso 1 1 calc R . .
C4 C 1.00557(18) 0.73836(16) 0.46083(10) 0.0152(3) Uani 1 1 d . . .
H4 H 1.1031 0.7838 0.4566 0.018 Uiso 1 1 calc R . .
C5 C 0.88519(18) 0.79399(15) 0.50415(10) 0.0136(3) Uani 1 1 d . . .
H5 H 0.8988 0.8777 0.5299 0.016 Uiso 1 1 calc R . .
C6 C 0.74468(18) 0.72396(15) 0.50869(9) 0.0109(3) Uani 1 1 d . . .
C7 C 0.60152(18) 0.77040(14) 0.54652(9) 0.0113(3) Uani 1 1 d . . .
C8 C 0.41364(18) 0.87994(14) 0.60136(9) 0.0109(3) Uani 1 1 d . . .
C9 C 0.32296(18) 0.98308(14) 0.64123(9) 0.0113(3) Uani 1 1 d . . .
C10 C 0.31186(19) 1.19613(15) 0.68704(9) 0.0130(3) Uani 1 1 d . . .
H10 H 0.3587 1.2811 0.6934 0.016 Uiso 1 1 calc R . .
C11 C 0.16480(19) 1.17530(15) 0.71846(9) 0.0129(3) Uani 1 1 d . . .
H11 H 0.1132 1.2443 0.7460 0.015 Uiso 1 1 calc R . .
C12 C 0.09444(19) 1.05185(15) 0.70898(10) 0.0135(3) Uani 1 1 d . . .
H12 H -0.0067 1.0352 0.7293 0.016 Uiso 1 1 calc R . .
C13 C 0.17451(18) 0.95324(15) 0.66926(9) 0.0121(3) Uani 1 1 d . . .
H13 H 0.1294 0.8679 0.6614 0.015 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 2.1384(13) 3_666 ?
Fe1 N1 2.1384(13) . ?
Fe1 N2 2.2096(13) 3_666 ?
Fe1 N2 2.2096(13) . ?
Fe1 N3 2.1312(13) 3_666 ?
Fe1 N3 2.1311(13) . ?
S1 C1 1.6452(16) . ?
N1 C1 1.164(2) . ?
N2 C2 1.340(2) . ?
N2 C6 1.3573(19) . ?
N3 N4 1.3645(18) . ?
N3 C7 1.322(2) . ?
N4 C8 1.3185(19) . ?
N5 N6 1.4248(17) . ?
N5 C7 1.3590(19) . ?
N5 C8 1.373(2) . ?
N6 H6A 0.90(2) . ?
N6 H6B 0.93(2) . ?
N7 C9 1.3447(19) . ?
N7 C10 1.336(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.387(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.386(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.392(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.389(2) . ?
C6 C7 1.468(2) . ?
C8 C9 1.470(2) . ?
C9 C13 1.394(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.389(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.389(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.388(2) . ?
C13 H13 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Fe1 N1 180.0 . 3_666 ?
N1 Fe1 N2 90.16(5) 3_666 3_666 ?
N1 Fe1 N2 89.84(5) . 3_666 ?
N1 Fe1 N2 89.84(5) 3_666 . ?
N1 Fe1 N2 90.16(5) . . ?
N2 Fe1 N2 180.0 3_666 . ?
N3 Fe1 N1 92.10(5) . 3_666 ?
N3 Fe1 N1 92.10(5) 3_666 . ?
N3 Fe1 N1 87.90(5) . . ?
N3 Fe1 N1 87.90(5) 3_666 3_666 ?
N3 Fe1 N2 105.03(5) 3_666 . ?
N3 Fe1 N2 105.03(5) . 3_666 ?
N3 Fe1 N2 74.96(5) 3_666 3_666 ?
N3 Fe1 N2 74.97(5) . . ?
N3 Fe1 N3 179.999(1) . 3_666 ?
C1 N1 Fe1 166.88(12) . . ?
C2 N2 Fe1 125.15(10) . . ?
C2 N2 C6 118.23(13) . . ?
C6 N2 Fe1 116.53(10) . . ?
N4 N3 Fe1 135.12(10) . . ?
C7 N3 Fe1 115.68(10) . . ?
C7 N3 N4 109.20(12) . . ?
C8 N4 N3 106.48(12) . . ?
C7 N5 N6 125.28(13) . . ?
C7 N5 C8 105.43(12) . . ?
C8 N5 N6 129.10(13) . . ?
N5 N6 H6A 104.3(12) . . ?
N5 N6 H6B 103.6(12) . . ?
H6A N6 H6B 104.7(17) . . ?
C10 N7 C9 117.09(14) . . ?
N1 C1 S1 179.48(15) . . ?
N2 C2 H2 118.6 . . ?
N2 C2 C3 122.72(15) . . ?
C3 C2 H2 118.6 . . ?
C2 C3 H3 120.6 . . ?
C4 C3 C2 118.79(15) . . ?
C4 C3 H3 120.6 . . ?
C3 C4 H4 120.3 . . ?
C3 C4 C5 119.43(15) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 H5 120.9 . . ?
C6 C5 C4 118.28(14) . . ?
C6 C5 H5 120.9 . . ?
N2 C6 C5 122.49(14) . . ?
N2 C6 C7 111.48(13) . . ?
C5 C6 C7 126.00(14) . . ?
N3 C7 N5 108.72(13) . . ?
N3 C7 C6 120.62(14) . . ?
N5 C7 C6 130.58(14) . . ?
N4 C8 N5 110.16(13) . . ?
N4 C8 C9 123.56(14) . . ?
N5 C8 C9 126.28(13) . . ?
N7 C9 C8 116.64(14) . . ?
N7 C9 C13 123.72(14) . . ?
C13 C9 C8 119.64(14) . . ?
N7 C10 H10 118.3 . . ?
N7 C10 C11 123.43(14) . . ?
C11 C10 H10 118.3 . . ?
C10 C11 H11 120.6 . . ?
C10 C11 C12 118.83(14) . . ?
C12 C11 H11 120.6 . . ?
C11 C12 H12 120.6 . . ?
C13 C12 C11 118.81(15) . . ?
C13 C12 H12 120.6 . . ?
C9 C13 H13 121.0 . . ?
C12 C13 C9 118.08(14) . . ?
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 N7 0.90(2) 2.11(2) 2.852(2) 139.4(17) .
N6 H6B S1 0.93(2) 2.63(2) 3.4170(15) 143.0(15) 4_676

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N1 C1 S1 54(18) . . . . ?
Fe1 N2 C2 C3 -175.33(11) . . . . ?
Fe1 N2 C6 C5 173.99(11) . . . . ?
Fe1 N2 C6 C7 -7.98(15) . . . . ?
Fe1 N3 N4 C8 178.69(11) . . . . ?
Fe1 N3 C7 N5 -178.89(9) . . . . ?
Fe1 N3 C7 C6 4.05(18) . . . . ?
N1 Fe1 N1 C1 13(19) 3_666 . . . ?
N1 Fe1 N2 C2 -87.89(12) . . . . ?
N1 Fe1 N2 C2 92.11(12) 3_666 . . . ?
N1 Fe1 N2 C6 95.63(11) . . . . ?
N1 Fe1 N2 C6 -84.37(11) 3_666 . . . ?
N1 Fe1 N3 N4 -96.31(14) 3_666 . . . ?
N1 Fe1 N3 N4 83.69(14) . . . . ?
N1 Fe1 N3 C7 -96.78(11) . . . . ?
N1 Fe1 N3 C7 83.22(11) 3_666 . . . ?
N2 Fe1 N1 C1 -63.1(5) . . . . ?
N2 Fe1 N1 C1 116.9(5) 3_666 . . . ?
N2 Fe1 N2 C2 2(5) 3_666 . . . ?
N2 Fe1 N2 C6 -175(5) 3_666 . . . ?
N2 Fe1 N3 N4 174.42(14) . . . . ?
N2 Fe1 N3 N4 -5.58(14) 3_666 . . . ?
N2 Fe1 N3 C7 173.95(10) 3_666 . . . ?
N2 Fe1 N3 C7 -6.06(10) . . . . ?
N2 C2 C3 C4 1.0(2) . . . . ?
N2 C6 C7 N3 2.7(2) . . . . ?
N2 C6 C7 N5 -173.59(14) . . . . ?
N3 Fe1 N1 C1 -168.1(5) 3_666 . . . ?
N3 Fe1 N1 C1 11.9(5) . . . . ?
N3 Fe1 N2 C2 4.32(13) 3_666 . . . ?
N3 Fe1 N2 C2 -175.68(13) . . . . ?
N3 Fe1 N2 C6 -172.16(10) 3_666 . . . ?
N3 Fe1 N2 C6 7.84(10) . . . . ?
N3 Fe1 N3 N4 34(14) 3_666 . . . ?
N3 Fe1 N3 C7 -146(14) 3_666 . . . ?
N3 N4 C8 N5 0.63(16) . . . . ?
N3 N4 C8 C9 -178.67(13) . . . . ?
N4 N3 C7 N5 0.76(16) . . . . ?
N4 N3 C7 C6 -176.30(12) . . . . ?
N4 C8 C9 N7 -172.02(14) . . . . ?
N4 C8 C9 C13 8.0(2) . . . . ?
N5 C8 C9 N7 8.8(2) . . . . ?
N5 C8 C9 C13 -171.15(14) . . . . ?
N6 N5 C7 N3 175.03(13) . . . . ?
N6 N5 C7 C6 -8.3(2) . . . . ?
N6 N5 C8 N4 -175.33(14) . . . . ?
N6 N5 C8 C9 3.9(2) . . . . ?
N7 C9 C13 C12 -2.0(2) . . . . ?
N7 C10 C11 C12 -0.6(2) . . . . ?
C2 N2 C6 C5 -2.7(2) . . . . ?
C2 N2 C6 C7 175.28(13) . . . . ?
C2 C3 C4 C5 -1.5(2) . . . . ?
C3 C4 C5 C6 0.0(2) . . . . ?
C4 C5 C6 N2 2.2(2) . . . . ?
C4 C5 C6 C7 -175.53(14) . . . . ?
C5 C6 C7 N3 -179.32(15) . . . . ?
C5 C6 C7 N5 4.3(3) . . . . ?
C6 N2 C2 C3 1.1(2) . . . . ?
C7 N3 N4 C8 -0.86(16) . . . . ?
C7 N5 C8 N4 -0.18(16) . . . . ?
C7 N5 C8 C9 179.09(14) . . . . ?
C8 N5 C7 N3 -0.36(16) . . . . ?
C8 N5 C7 C6 176.31(15) . . . . ?
C8 C9 C13 C12 177.96(14) . . . . ?
C9 N7 C10 C11 -0.9(2) . . . . ?
C10 N7 C9 C8 -177.78(13) . . . . ?
C10 N7 C9 C13 2.2(2) . . . . ?
C10 C11 C12 C13 0.7(2) . . . . ?
C11 C12 C13 C9 0.4(2) . . . . ?

####################################################################### 
# 
# 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_ambientpressure
_database_code_depnum_ccdc_archive 'CCDC 1422244'
_audit_update_record             
;
2015-09-03 deposited with the CCDC.
2016-01-08 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT088_ambientpressure     
;
PROBLEM: Poor Data / Parameter Ratio ....................       5.73 Note
RESPONSE: Data were collected in a DAC which reduces completeness and data quality.
;
_vrf_PLAT374_ambientpressure     
;
PROBLEM: Long   N - N         Bond  N5     -   N6     ...       1.46 Ang.
RESPONSE: Data were collected in a DAC which reduces completeness and data quality.
;
_vrf_PLAT018_ambientpressure     
;
PROBLEM: _diffrn_measured_fraction_theta_max .NE. _full           ! Check
RESPONSE: Data were collected in a DAC which reduces completeness and data quality.
;
_vrf_PLAT911_ambientpressure     
;
PROBLEM: Missing # FCF Refl Between THmin & STh/L=  0.600       1189 Report
RESPONSE: Data were collected in a DAC which reduces completeness and data quality.
;

# Added during the CSD deposition process: Thursday 3rd of September 2015 03:22:34 PM
# end Validation Reply Form

_audit_creation_date             2014-12-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.11.28 svn.r3106 for OlexSys, GUI svn.r4959)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
bis(4-amino-3,5-bis(pyridin-2-yl)-1,2,4-triazole)-bis(isothiocyanato)-iron(II)
_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'
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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.552(3)
_cell_length_b                   10.236(6)
_cell_length_c                   16.444(6)
_cell_angle_alpha                90
_cell_angle_beta                 93.978(11)
_cell_angle_gamma                90
_cell_volume                     1435.9(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    216
_cell_measurement_temperature    296.15(2)
_cell_measurement_theta_max      17.683
_cell_measurement_theta_min      3.333
_shelx_estimated_absorpt_T_max   0.963
_shelx_estimated_absorpt_T_min   0.939
_exptl_absorpt_coefficient_mu    0.377
_exptl_absorpt_correction_T_max  0.9280
_exptl_absorpt_correction_T_min  0.7454
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             664
_exptl_crystal_preparation       
'Slow diffusion of abpt ligand in methanol solution into 1:1 methanol:water Fe2+/2(NCS-) solution.'
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_unetI/netI     0.0224
_diffrn_reflns_Laue_measured_fraction_full 0.202
_diffrn_reflns_Laue_measured_fraction_max 0.396
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            9085
_diffrn_reflns_point_group_measured_fraction_full 0.202
_diffrn_reflns_point_group_measured_fraction_max 0.396
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         20.502
_diffrn_reflns_theta_min         1.959
_diffrn_ambient_temperature      296.15
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker APEXII CCD area detector'
_diffrn_measured_fraction_theta_full 0.202
_diffrn_measured_fraction_theta_max 0.396
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ scans'
_diffrn_radiation_collimation    'Multilayer mirrors'
_diffrn_radiation_monochromator  'Bruker Helios multilayer mirrors'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56086
_diffrn_source                   'Microfocus sealed tube'
_diffrn_source_target            Ag
_diffrn_source_type              'Incoatec IuS'
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                897
_reflns_number_total             1158
_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       'APEX2 (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'APEX2 SAINT+ V8.32B (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         0.194
_refine_diff_density_min         -0.220
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         1158
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0616
_refine_ls_R_factor_gt           0.0430
_refine_ls_restrained_S_all      1.129
_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)+(0.0238P)²+3.3012P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0987
_refine_ls_wR_factor_ref         0.1098
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2. Restrained distances
 N6-H6A
 0.861 with sigma of 0.02
 N6-H6B
 0.861 with sigma of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C10(H10), C11(H11), C12(H12), C13(H13)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.5000 0.5000 0.5000 0.0423(7) Uani 1 2 d S T P . .
S1 S 0.26118(19) 0.7190(3) 0.25819(10) 0.0706(11) Uani 1 1 d . . . . .
N1 N 0.3928(5) 0.5694(9) 0.3876(3) 0.057(3) Uani 1 1 d . . . . .
N2 N 0.7207(5) 0.6014(9) 0.4750(3) 0.038(3) Uani 1 1 d . . . . .
N3 N 0.4740(5) 0.6909(8) 0.5486(3) 0.038(3) Uani 1 1 d . . . . .
N4 N 0.3566(5) 0.7585(10) 0.5823(3) 0.045(3) Uani 1 1 d . . . . .
N5 N 0.5668(5) 0.8824(11) 0.5807(3) 0.047(4) Uani 1 1 d . . . . .
N6 N 0.6756(6) 0.9909(11) 0.5945(4) 0.056(4) Uani 1 1 d D . . . .
H6A H 0.706(7) 0.984(10) 0.6458(16) 0.067 Uiso 1 1 d DR . . . .
H6B H 0.616(9) 1.055(6) 0.607(4) 0.067 Uiso 1 1 d DR . . . .
N7 N 0.3923(7) 1.0935(12) 0.6489(3) 0.057(4) Uani 1 1 d . . . . .
C1 C 0.3366(6) 0.6311(10) 0.3340(3) 0.043(3) Uani 1 1 d . . . . .
C2 C 0.8335(7) 0.5528(10) 0.4338(4) 0.050(4) Uani 1 1 d . . . . .
H2 H 0.8205 0.4715 0.4090 0.060 Uiso 1 1 calc R . . . .
C3 C 0.9730(8) 0.6221(16) 0.4267(5) 0.079(6) Uani 1 1 d . . . . .
H3 H 1.0497 0.5872 0.3957 0.095 Uiso 1 1 calc R . . . .
C4 C 0.9980(9) 0.7349(15) 0.4628(5) 0.082(5) Uani 1 1 d . . . . .
H4 H 1.0940 0.7767 0.4600 0.098 Uiso 1 1 calc R . . . .
C5 C 0.8772(7) 0.7938(12) 0.5065(4) 0.072(5) Uani 1 1 d . . . . .
H5 H 0.8907 0.8741 0.5325 0.087 Uiso 1 1 calc R . . . .
C6 C 0.7419(6) 0.7249(12) 0.5076(4) 0.047(4) Uani 1 1 d . . . . .
C7 C 0.6023(7) 0.7684(12) 0.5460(4) 0.049(4) Uani 1 1 d . . . . .
C8 C 0.4135(7) 0.8763(12) 0.6022(4) 0.042(4) Uani 1 1 d . . . . .
C9 C 0.3271(7) 0.9774(13) 0.6406(4) 0.042(4) Uani 1 1 d . . . . .
C10 C 0.3158(8) 1.1856(13) 0.6865(4) 0.064(4) Uani 1 1 d . . . . .
H10 H 0.3615 1.2678 0.6927 0.077 Uiso 1 1 calc R . . . .
C11 C 0.1693(8) 1.1649(13) 0.7172(4) 0.049(4) Uani 1 1 d . . . . .
H11 H 0.1183 1.2314 0.7434 0.059 Uiso 1 1 calc R . . . .
C12 C 0.1022(9) 1.0410(16) 0.7072(4) 0.059(5) Uani 1 1 d . . . . .
H12 H 0.0053 1.0231 0.7272 0.071 Uiso 1 1 calc R . . . .
C13 C 0.1804(8) 0.9469(11) 0.6679(4) 0.047(4) Uani 1 1 d . . . . .
H13 H 0.1372 0.8642 0.6595 0.056 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 2.127(5) . ?
Fe1 N1 2.127(5) 3_666 ?
Fe1 N2 2.217(6) . ?
Fe1 N2 2.217(6) 3_666 ?
Fe1 N3 2.129(8) 3_666 ?
Fe1 N3 2.129(8) . ?
S1 C1 1.633(7) . ?
N1 C1 1.162(8) . ?
N2 C2 1.315(10) . ?
N2 C6 1.381(13) . ?
N3 N4 1.368(9) . ?
N3 C7 1.357(11) . ?
N4 C8 1.332(14) . ?
N5 N6 1.457(14) . ?
N5 C7 1.344(12) . ?
N5 C8 1.383(8) . ?
N6 H6A 0.87(2) . ?
N6 H6B 0.86(2) . ?
N7 C9 1.316(16) . ?
N7 C10 1.325(13) . ?
C2 H2 0.9300 . ?
C2 C3 1.399(12) . ?
C3 H3 0.9300 . ?
C3 C4 1.31(2) . ?
C4 H4 0.9300 . ?
C4 C5 1.432(13) . ?
C5 H5 0.9300 . ?
C5 C6 1.356(12) . ?
C6 C7 1.457(11) . ?
C8 C9 1.443(14) . ?
C9 C13 1.396(10) . ?
C10 H10 0.9300 . ?
C10 C11 1.399(10) . ?
C11 H11 0.9300 . ?
C11 C12 1.397(19) . ?
C12 H12 0.9300 . ?
C12 C13 1.362(15) . ?
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) . 3_666 ?
N1 Fe1 N2 89.8(2) . 3_666 ?
N1 Fe1 N2 90.2(2) . . ?
N1 Fe1 N2 90.2(2) 3_666 3_666 ?
N1 Fe1 N2 89.8(2) 3_666 . ?
N1 Fe1 N3 91.7(3) . 3_666 ?
N1 Fe1 N3 88.3(3) . . ?
N1 Fe1 N3 91.7(3) 3_666 . ?
N1 Fe1 N3 88.3(3) 3_666 3_666 ?
N2 Fe1 N2 180.0 3_666 . ?
N3 Fe1 N2 104.3(3) 3_666 . ?
N3 Fe1 N2 75.7(3) . . ?
N3 Fe1 N2 75.7(3) 3_666 3_666 ?
N3 Fe1 N2 104.3(3) . 3_666 ?
N3 Fe1 N3 180.0 3_666 . ?
C1 N1 Fe1 166.4(7) . . ?
C2 N2 Fe1 125.7(7) . . ?
C2 N2 C6 117.7(6) . . ?
C6 N2 Fe1 116.6(4) . . ?
N4 N3 Fe1 135.7(5) . . ?
C7 N3 Fe1 114.8(6) . . ?
C7 N3 N4 109.6(9) . . ?
C8 N4 N3 107.0(6) . . ?
C7 N5 N6 124.6(6) . . ?
C7 N5 C8 108.4(8) . . ?
C8 N5 N6 127.0(10) . . ?
N5 N6 H6A 103(6) . . ?
N5 N6 H6B 104(7) . . ?
H6A N6 H6B 89(7) . . ?
C9 N7 C10 118.1(8) . . ?
N1 C1 S1 178.8(6) . . ?
N2 C2 H2 119.6 . . ?
N2 C2 C3 120.8(10) . . ?
C3 C2 H2 119.6 . . ?
C2 C3 H3 119.2 . . ?
C4 C3 C2 121.5(10) . . ?
C4 C3 H3 119.2 . . ?
C3 C4 H4 120.1 . . ?
C3 C4 C5 119.9(8) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 122.2 . . ?
C6 C5 C4 115.7(10) . . ?
C6 C5 H5 122.2 . . ?
N2 C6 C7 111.0(7) . . ?
C5 C6 N2 124.1(8) . . ?
C5 C6 C7 124.9(11) . . ?
N3 C7 C6 121.6(11) . . ?
N5 C7 N3 106.7(7) . . ?
N5 C7 C6 131.7(9) . . ?
N4 C8 N5 108.3(9) . . ?
N4 C8 C9 124.6(7) . . ?
N5 C8 C9 127.1(10) . . ?
N7 C9 C8 117.8(8) . . ?
N7 C9 C13 123.6(11) . . ?
C13 C9 C8 118.6(10) . . ?
N7 C10 H10 118.5 . . ?
N7 C10 C11 123.0(11) . . ?
C11 C10 H10 118.5 . . ?
C10 C11 H11 121.1 . . ?
C12 C11 C10 117.8(11) . . ?
C12 C11 H11 121.1 . . ?
C11 C12 H12 120.4 . . ?
C13 C12 C11 119.1(9) . . ?
C13 C12 H12 120.4 . . ?
C9 C13 H13 120.8 . . ?
C12 C13 C9 118.4(11) . . ?
C12 C13 H13 120.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N2 C2 C3 -175.3(6) . . . . ?
Fe1 N2 C6 C5 171.8(5) . . . . ?
Fe1 N2 C6 C7 -5.9(8) . . . . ?
Fe1 N3 N4 C8 179.4(5) . . . . ?
Fe1 N3 C7 N5 -178.4(4) . . . . ?
Fe1 N3 C7 C6 3.8(8) . . . . ?
N2 C2 C3 C4 2.2(14) . . . . ?
N2 C6 C7 N3 1.4(9) . . . . ?
N2 C6 C7 N5 -175.7(7) . . . . ?
N3 N4 C8 N5 0.1(8) . . . . ?
N3 N4 C8 C9 -179.1(6) . . . . ?
N4 N3 C7 N5 2.2(7) . . . . ?
N4 N3 C7 C6 -175.6(5) . . . . ?
N4 C8 C9 N7 -173.0(7) . . . . ?
N4 C8 C9 C13 7.8(10) . . . . ?
N5 C8 C9 N7 8.0(11) . . . . ?
N5 C8 C9 C13 -171.2(6) . . . . ?
N6 N5 C7 N3 176.4(6) . . . . ?
N6 N5 C7 C6 -6.2(12) . . . . ?
N6 N5 C8 N4 -177.2(7) . . . . ?
N6 N5 C8 C9 2.0(11) . . . . ?
N7 C9 C13 C12 -1.8(10) . . . . ?
N7 C10 C11 C12 0.0(11) . . . . ?
C2 N2 C6 C5 -6.7(11) . . . . ?
C2 N2 C6 C7 175.7(5) . . . . ?
C2 C3 C4 C5 -3.9(17) . . . . ?
C3 C4 C5 C6 0.5(14) . . . . ?
C4 C5 C6 N2 4.9(11) . . . . ?
C4 C5 C6 C7 -177.8(6) . . . . ?
C5 C6 C7 N3 -176.2(7) . . . . ?
C5 C6 C7 N5 6.7(12) . . . . ?
C6 N2 C2 C3 2.9(10) . . . . ?
C7 N3 N4 C8 -1.4(7) . . . . ?
C7 N5 C8 N4 1.3(8) . . . . ?
C7 N5 C8 C9 -179.5(7) . . . . ?
C8 N5 C7 N3 -2.1(7) . . . . ?
C8 N5 C7 C6 175.3(6) . . . . ?
C8 C9 C13 C12 177.3(6) . . . . ?
C9 N7 C10 C11 -0.3(11) . . . . ?
C10 N7 C9 C8 -177.9(5) . . . . ?
C10 N7 C9 C13 1.2(11) . . . . ?
C10 C11 C12 C13 -0.6(12) . . . . ?
C11 C12 C13 C9 1.4(11) . . . . ?

_olex2_exptl_crystal_mounting_method 
'diamond anvil cell with paraffin as hydrostatic medium'
_olex2_submission_original_sample_id 13HM001
_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_1kbar
_database_code_depnum_ccdc_archive 'CCDC 1422245'
_audit_update_record             
;
2015-09-03 deposited with the CCDC.
2016-01-08 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT088_1kbar               
;
PROBLEM: Poor Data / Parameter Ratio ....................       4.51 Note
RESPONSE: Data were collected in a DAC which reduces completeness and data quality.
;
_vrf_PLAT018_1kbar               
;
PROBLEM: _diffrn_measured_fraction_theta_max .NE. _full           ! Check
RESPONSE: Data were collected in a DAC which reduces completeness and data quality.
;
_vrf_PLAT911_1kbar               
;
PROBLEM: Missing # FCF Refl Between THmin & STh/L=  0.600        902 Report
RESPONSE: Data were collected in a DAC which reduces completeness and data quality.
;

# Added during the CSD deposition process: Thursday 3rd of September 2015 03:22:34 PM
# end Validation Reply Form

_audit_creation_date             2014-11-22
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2014.11.21 svn.r3092 for OlexSys, GUI svn.r4949)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
bis(4-amino-3,5-bis(pyridin-2-yl)-1,2,4-triazole)-bis(isothiocyanato)-iron(II)
_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'
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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.484(2)
_cell_length_b                   10.159(5)
_cell_length_c                   16.253(5)
_cell_angle_alpha                90
_cell_angle_beta                 93.894(12)
_cell_angle_gamma                90
_cell_volume                     1397.7(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    320
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      18.42
_cell_measurement_theta_min      3.37
_shelx_estimated_absorpt_T_max   0.962
_shelx_estimated_absorpt_T_min   0.937
_exptl_absorpt_coefficient_mu    0.387
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             664
_exptl_crystal_preparation       
'Slow diffusion of abpt ligand in methanol solution into 1:1 methanol:water Fe2+/2(NCS-) solution.'
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_av_unetI/netI     0.0260
_diffrn_reflns_Laue_measured_fraction_full 0.165
_diffrn_reflns_Laue_measured_fraction_max 0.361
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            5050
_diffrn_reflns_point_group_measured_fraction_full 0.165
_diffrn_reflns_point_group_measured_fraction_max 0.361
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         19.737
_diffrn_reflns_theta_min         1.982
_diffrn_ambient_temperature      296.15
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker APEXII CCD area detector'
_diffrn_measured_fraction_theta_full 0.165
_diffrn_measured_fraction_theta_max 0.361
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'φ scans'
_diffrn_radiation_collimation    'Multilayer mirrors'
_diffrn_radiation_monochromator  'Bruker Helios multilayer mirrors'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56086
_diffrn_source                   'Microfocus sealed tube'
_diffrn_source_target            Ag
_diffrn_source_type              'Incoatec IuS'
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                721
_reflns_number_total             921
_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       'APEX2 (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'APEX2 SAINT+ V8.32B (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    
'SHELXS-2013 (G. M. Sheldrick, A short history of SHELX, Acta Cryst. (2008), A64, 112-122)'
_refine_diff_density_max         0.128
_refine_diff_density_min         -0.118
_refine_diff_density_rms         0.029
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     204
_refine_ls_number_reflns         921
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0277
_refine_ls_restrained_S_all      1.053
_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)+(0.0279P)²+0.4657P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0561
_refine_ls_wR_factor_ref         0.0620
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 N6-H6A
 0.861 with sigma of 0.02
 N6-H6B
 0.861 with sigma of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C10(H10), C11(H11), C12(H12), C13(H13)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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 0.0383(6) Uani 1 2 d S T P . .
S1 S 0.26190(11) 0.7208(2) 0.25581(6) 0.0614(9) Uani 1 1 d . . . . .
N1 N 0.3916(3) 0.5702(6) 0.38647(17) 0.049(2) Uani 1 1 d . . . . .
N2 N 0.7204(3) 0.6021(8) 0.4745(2) 0.036(3) Uani 1 1 d . . . . .
N3 N 0.4745(4) 0.6916(6) 0.54757(17) 0.041(3) Uani 1 1 d . . . . .
N4 N 0.3563(4) 0.7622(8) 0.58122(19) 0.048(3) Uani 1 1 d . . . . .
N5 N 0.5687(4) 0.8845(8) 0.5797(2) 0.035(3) Uani 1 1 d . . . . .
N6 N 0.6764(5) 0.9923(8) 0.5947(2) 0.052(3) Uani 1 1 d D . . . .
N7 N 0.3922(5) 1.0973(9) 0.6501(2) 0.044(3) Uani 1 1 d . . . . .
C1 C 0.3372(4) 0.6320(7) 0.3320(2) 0.041(3) Uani 1 1 d . . . . .
C2 C 0.8345(5) 0.5489(8) 0.4324(2) 0.056(4) Uani 1 1 d . . . . .
H2 H 0.8190 0.4662 0.4087 0.067 Uiso 1 1 calc R . . . .
C3 C 0.9757(5) 0.6148(11) 0.4232(3) 0.059(4) Uani 1 1 d . . . . .
H3 H 1.0524 0.5780 0.3920 0.071 Uiso 1 1 calc R . . . .
C4 C 1.0006(5) 0.7328(10) 0.4602(3) 0.059(4) Uani 1 1 d . . . . .
H4 H 1.0968 0.7755 0.4563 0.071 Uiso 1 1 calc R . . . .
C5 C 0.8831(4) 0.7913(8) 0.5041(2) 0.053(4) Uani 1 1 d . . . . .
H5 H 0.8977 0.8729 0.5294 0.063 Uiso 1 1 calc R . . . .
C6 C 0.7436(4) 0.7214(9) 0.5079(2) 0.042(4) Uani 1 1 d . . . . .
C7 C 0.6015(5) 0.7694(9) 0.5462(3) 0.036(4) Uani 1 1 d . . . . .
C8 C 0.4141(5) 0.8774(10) 0.6017(2) 0.045(4) Uani 1 1 d . . . . .
C9 C 0.3250(5) 0.9788(10) 0.6406(2) 0.038(4) Uani 1 1 d . . . . .
C10 C 0.3142(5) 1.1899(10) 0.6887(2) 0.057(4) Uani 1 1 d . . . . .
H10 H 0.3607 1.2724 0.6957 0.069 Uiso 1 1 calc R . . . .
C11 C 0.1672(5) 1.1694(11) 0.7189(2) 0.052(4) Uani 1 1 d . . . . .
H11 H 0.1164 1.2360 0.7461 0.063 Uiso 1 1 calc R . . . .
C12 C 0.0984(6) 1.0467(12) 0.7072(3) 0.053(4) Uani 1 1 d . . . . .
H12 H -0.0007 1.0300 0.7261 0.064 Uiso 1 1 calc R . . . .
C13 C 0.1770(5) 0.9492(8) 0.6676(2) 0.048(3) Uani 1 1 d . . . . .
H13 H 0.1325 0.8662 0.6592 0.058 Uiso 1 1 calc R . . . .
H6A H 0.720(4) 0.981(7) 0.6439(15) 0.066(14) Uiso 1 1 d D . . . .
H6B H 0.624(9) 1.066(5) 0.589(4) 0.16(4) Uiso 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 2.128(3) . ?
Fe1 N1 2.128(3) 3_666 ?
Fe1 N2 2.202(4) 3_666 ?
Fe1 N2 2.202(4) . ?
Fe1 N3 2.111(6) 3_666 ?
Fe1 N3 2.111(6) . ?
S1 C1 1.628(5) . ?
N1 C1 1.155(6) . ?
N2 C2 1.336(7) . ?
N2 C6 1.338(10) . ?
N3 N4 1.376(7) . ?
N3 C7 1.338(8) . ?
N4 C8 1.304(12) . ?
N5 N6 1.437(10) . ?
N5 C7 1.327(10) . ?
N5 C8 1.384(5) . ?
N6 H6A 0.867(19) . ?
N6 H6B 0.87(2) . ?
N7 C9 1.336(13) . ?
N7 C10 1.331(9) . ?
C2 H2 0.9300 . ?
C2 C3 1.389(8) . ?
C3 H3 0.9300 . ?
C3 C4 1.351(12) . ?
C4 H4 0.9300 . ?
C4 C5 1.398(8) . ?
C5 H5 0.9300 . ?
C5 C6 1.385(7) . ?
C6 C7 1.477(8) . ?
C8 C9 1.449(11) . ?
C9 C13 1.391(7) . ?
C10 H10 0.9300 . ?
C10 C11 1.387(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.384(15) . ?
C12 H12 0.9300 . ?
C12 C13 1.378(12) . ?
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 89.92(14) 3_666 . ?
N1 Fe1 N2 89.92(14) . 3_666 ?
N1 Fe1 N2 90.08(14) 3_666 3_666 ?
N1 Fe1 N2 90.08(14) . . ?
N2 Fe1 N2 180.0 . 3_666 ?
N3 Fe1 N1 87.69(18) 3_666 3_666 ?
N3 Fe1 N1 92.31(18) 3_666 . ?
N3 Fe1 N1 87.69(18) . . ?
N3 Fe1 N1 92.31(18) . 3_666 ?
N3 Fe1 N2 104.8(2) 3_666 . ?
N3 Fe1 N2 75.2(2) . . ?
N3 Fe1 N2 75.2(2) 3_666 3_666 ?
N3 Fe1 N2 104.8(2) . 3_666 ?
N3 Fe1 N3 180.0 3_666 . ?
C1 N1 Fe1 166.6(5) . . ?
C2 N2 Fe1 124.0(5) . . ?
C2 N2 C6 118.8(4) . . ?
C6 N2 Fe1 117.0(3) . . ?
N4 N3 Fe1 136.2(4) . . ?
C7 N3 Fe1 115.9(4) . . ?
C7 N3 N4 107.9(6) . . ?
C8 N4 N3 107.3(4) . . ?
C7 N5 N6 126.3(5) . . ?
C7 N5 C8 106.8(7) . . ?
C8 N5 N6 126.8(7) . . ?
N5 N6 H6A 106(5) . . ?
N5 N6 H6B 109(6) . . ?
H6A N6 H6B 113(6) . . ?
C10 N7 C9 118.0(6) . . ?
N1 C1 S1 179.2(6) . . ?
N2 C2 H2 119.3 . . ?
N2 C2 C3 121.4(7) . . ?
C3 C2 H2 119.3 . . ?
C2 C3 H3 120.3 . . ?
C4 C3 C2 119.3(6) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 H4 119.7 . . ?
C3 C4 C5 120.6(5) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 H5 121.7 . . ?
C6 C5 C4 116.5(7) . . ?
C6 C5 H5 121.7 . . ?
N2 C6 C5 123.3(5) . . ?
N2 C6 C7 111.6(5) . . ?
C5 C6 C7 125.0(8) . . ?
N3 C7 C6 119.5(8) . . ?
N5 C7 N3 108.8(5) . . ?
N5 C7 C6 131.6(7) . . ?
N4 C8 N5 109.1(8) . . ?
N4 C8 C9 123.5(5) . . ?
N5 C8 C9 127.4(8) . . ?
N7 C9 C8 117.4(6) . . ?
N7 C9 C13 123.1(8) . . ?
C13 C9 C8 119.5(8) . . ?
N7 C10 H10 118.4 . . ?
N7 C10 C11 123.3(8) . . ?
C11 C10 H10 118.4 . . ?
C10 C11 H11 121.1 . . ?
C12 C11 C10 117.9(8) . . ?
C12 C11 H11 121.1 . . ?
C11 C12 H12 120.1 . . ?
C13 C12 C11 119.9(6) . . ?
C13 C12 H12 120.1 . . ?
C9 C13 H13 121.0 . . ?
C12 C13 C9 117.9(8) . . ?
C12 C13 H13 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 -175.4(4) . . . . ?
Fe1 N2 C6 C5 173.4(3) . . . . ?
Fe1 N2 C6 C7 -8.6(7) . . . . ?
Fe1 N3 N4 C8 178.2(4) . . . . ?
Fe1 N3 C7 N5 -178.5(3) . . . . ?
Fe1 N3 C7 C6 3.9(5) . . . . ?
N2 C2 C3 C4 2.4(8) . . . . ?
N2 C6 C7 N3 3.2(7) . . . . ?
N2 C6 C7 N5 -173.8(5) . . . . ?
N3 N4 C8 N5 1.5(6) . . . . ?
N3 N4 C8 C9 -178.8(4) . . . . ?
N4 N3 C7 N5 1.7(5) . . . . ?
N4 N3 C7 C6 -176.0(4) . . . . ?
N4 C8 C9 N7 -172.8(6) . . . . ?
N4 C8 C9 C13 8.3(8) . . . . ?
N5 C8 C9 N7 6.8(8) . . . . ?
N5 C8 C9 C13 -172.0(4) . . . . ?
N6 N5 C7 N3 175.9(4) . . . . ?
N6 N5 C7 C6 -6.9(9) . . . . ?
N6 N5 C8 N4 -177.1(5) . . . . ?
N6 N5 C8 C9 3.2(8) . . . . ?
N7 C9 C13 C12 -1.2(7) . . . . ?
N7 C10 C11 C12 -0.7(8) . . . . ?
C2 N2 C6 C5 -2.7(8) . . . . ?
C2 N2 C6 C7 175.4(3) . . . . ?
C2 C3 C4 C5 -2.9(10) . . . . ?
C3 C4 C5 C6 0.7(8) . . . . ?
C4 C5 C6 N2 2.2(8) . . . . ?
C4 C5 C6 C7 -175.7(5) . . . . ?
C5 C6 C7 N3 -178.7(4) . . . . ?
C5 C6 C7 N5 4.3(9) . . . . ?
C6 N2 C2 C3 0.3(7) . . . . ?
C7 N3 N4 C8 -2.0(5) . . . . ?
C7 N5 C8 N4 -0.5(6) . . . . ?
C7 N5 C8 C9 179.8(5) . . . . ?
C8 N5 C7 N3 -0.7(6) . . . . ?
C8 N5 C7 C6 176.5(4) . . . . ?
C8 C9 C13 C12 177.5(4) . . . . ?
C9 N7 C10 C11 -0.4(7) . . . . ?
C10 N7 C9 C8 -177.4(3) . . . . ?
C10 N7 C9 C13 1.4(8) . . . . ?
C10 C11 C12 C13 0.8(9) . . . . ?
C11 C12 C13 C9 0.1(8) . . . . ?

_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_5kbar
_database_code_depnum_ccdc_archive 'CCDC 1422246'
_audit_update_record             
;
2015-09-03 deposited with the CCDC.
2016-01-08 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT029_5kbar               
;
PROBLEM: _diffrn_measured_fraction_theta_full Low .......      0.329 Note
RESPONSE: Data were collected in a DAC which reduces completeness and data quality.
;
_vrf_PLAT088_5kbar               
;
PROBLEM: Poor Data / Parameter Ratio ....................       3.93 Note
RESPONSE: Data were collected in a DAC which reduces completeness and data quality.
;
_vrf_PLAT911_5kbar               
;
PROBLEM: Missing # FCF Refl Between THmin & STh/L=  0.600        964 Report
RESPONSE: Data were collected in a DAC which reduces completeness and data quality.
;

# Added during the CSD deposition process: Thursday 3rd of September 2015 03:22:34 PM
# end Validation Reply Form

_audit_creation_date             2014-11-24
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2014.11.21 svn.r3092 for OlexSys, GUI svn.r4949)
;
_chemical_name_common            ?
_chemical_name_systematic        
bis(4-amino-3,5-bis(pyridin-2-yl)-1,2,4-triazole)-bis(isothiocyanato)-iron(II)
_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'
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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.3440(15)
_cell_length_b                   9.955(3)
_cell_length_c                   15.960(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.414(7)
_cell_angle_gamma                90
_cell_volume                     1323.4(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2174
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      19.783
_cell_measurement_theta_min      3.296
_shelx_estimated_absorpt_T_max   0.960
_shelx_estimated_absorpt_T_min   0.934
_exptl_absorpt_coefficient_mu    0.409
_exptl_absorpt_correction_T_max  0.9280
_exptl_absorpt_correction_T_min  0.8120
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0538 before and 0.0390 after correction.
The Ratio of minimum to maximum transmission is 0.8750.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.627
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             664
_exptl_crystal_preparation       
'Slow diffusion of abpt ligand in methanol solution into 1:1 methanol:water Fe2+/2(NCS-) solution.'
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_av_unetI/netI     0.0200
_diffrn_reflns_Laue_measured_fraction_full 0.329
_diffrn_reflns_Laue_measured_fraction_max 0.329
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            4597
_diffrn_reflns_point_group_measured_fraction_full 0.329
_diffrn_reflns_point_group_measured_fraction_max 0.329
_diffrn_reflns_theta_full        19.742
_diffrn_reflns_theta_max         19.742
_diffrn_reflns_theta_min         2.017
_diffrn_ambient_temperature      296.15
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker APEXII CCD area detector'
_diffrn_measured_fraction_theta_full 0.329
_diffrn_measured_fraction_theta_max 0.329
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'φ scans'
_diffrn_radiation_collimation    'Multilayer mirrors'
_diffrn_radiation_monochromator  'Bruker Helios multilayer mirrors'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56086
_diffrn_source                   'Microfocus sealed tube'
_diffrn_source_target            Ag
_diffrn_source_type              'Incoatec IuS'
_diffrn_special_details          
'diamond anvil cell containing the crystal limits the obtainable resolution, completeness and redundancy'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                681
_reflns_number_total             794
_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       'APEX2 (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'APEX2 SAINT+ V8.32B (Bruker, 2013)'
_computing_molecular_graphics    
'ORTEP-3 for Windows (L. J. Farrugia, WinGX and ORTEP for Windows: an update, J. Appl. Cryst. (2012), 45, 849-854)'
_computing_publication_material  
"'WinGX publication routines (L. J. Farrugia, WinGX and ORTEP for Windows: an update, J. Appl. Cryst. (2012),45, 849-854), Olex2 (O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,"
_computing_structure_refinement  
'SHELXL-2013 (G. M. Sheldrick, A short history of SHELX, Acta Cryst. (2008), A64, 112-122)'
_computing_structure_solution    
'SHELXS-2013 (G. M. Sheldrick, A short history of SHELX, Acta Cryst. (2008), A64, 112-122)'
_refine_diff_density_max         0.118
_refine_diff_density_min         -0.103
_refine_diff_density_rms         0.027
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         794
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0310
_refine_ls_R_factor_gt           0.0229
_refine_ls_restrained_S_all      1.051
_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)+(0.0214P)²+0.7796P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0492
_refine_ls_wR_factor_ref         0.0530
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2. Restrained distances
 N6-H6A
 0.861 with sigma of 0.02
 N6-H6B
 0.861 with sigma of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C10(H10), C11(H11), C12(H12), C13(H13)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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 0.0291(7) Uani 1 2 d S T P . .
S1 S 0.26499(11) 0.7187(2) 0.25618(5) 0.0515(9) Uani 1 1 d . . . . .
N1 N 0.3976(3) 0.5705(6) 0.39189(17) 0.033(3) Uani 1 1 d . . . . .
N2 N 0.7148(4) 0.5871(8) 0.4721(2) 0.036(3) Uani 1 1 d . . . . .
N3 N 0.4764(4) 0.6833(7) 0.54751(16) 0.027(3) Uani 1 1 d . . . . .
N4 N 0.3553(4) 0.7552(8) 0.57966(19) 0.038(3) Uani 1 1 d . . . . .
N5 N 0.5720(4) 0.8812(9) 0.57836(19) 0.032(4) Uani 1 1 d . . . . .
N6 N 0.6830(4) 0.9893(9) 0.5916(2) 0.042(3) Uani 1 1 d D . . . .
H6A H 0.729(4) 0.981(7) 0.6425(14) 0.050 Uiso 1 1 d DR . . . .
H6B H 0.630(6) 1.063(4) 0.597(3) 0.050 Uiso 1 1 d DR . . . .
N7 N 0.3938(4) 1.0983(9) 0.6491(2) 0.043(4) Uani 1 1 d . . . . .
C1 C 0.3417(3) 0.6306(8) 0.3352(2) 0.036(3) Uani 1 1 d . . . . .
C2 C 0.8257(5) 0.5301(8) 0.4260(2) 0.042(4) Uani 1 1 d . . . . .
H2 H 0.8051 0.4467 0.4014 0.051 Uiso 1 1 calc R . . . .
C3 C 0.9709(5) 0.5939(10) 0.4146(2) 0.054(4) Uani 1 1 d . . . . .
H3 H 1.0450 0.5547 0.3809 0.064 Uiso 1 1 calc R . . . .
C4 C 1.0047(5) 0.7136(10) 0.4527(3) 0.047(4) Uani 1 1 d . . . . .
H4 H 1.1040 0.7541 0.4473 0.056 Uiso 1 1 calc R . . . .
C5 C 0.8907(4) 0.7754(8) 0.4997(2) 0.040(4) Uani 1 1 d . . . . .
H5 H 0.9104 0.8580 0.5256 0.048 Uiso 1 1 calc R . . . .
C6 C 0.7467(4) 0.7087(9) 0.5062(2) 0.029(4) Uani 1 1 d . . . . .
C7 C 0.6063(5) 0.7609(11) 0.5456(3) 0.041(4) Uani 1 1 d . . . . .
C8 C 0.4132(5) 0.8745(10) 0.5994(2) 0.035(4) Uani 1 1 d . . . . .
C9 C 0.3232(5) 0.9802(10) 0.6389(2) 0.030(4) Uani 1 1 d . . . . .
C10 C 0.3146(5) 1.1950(10) 0.6889(2) 0.045(4) Uani 1 1 d . . . . .
H10 H 0.3619 1.2790 0.6963 0.054 Uiso 1 1 calc R . . . .
C11 C 0.1639(5) 1.1723(10) 0.7191(2) 0.042(4) Uani 1 1 d . . . . .
H11 H 0.1129 1.2396 0.7480 0.050 Uiso 1 1 calc R . . . .
C12 C 0.0915(5) 1.0502(11) 0.7060(3) 0.046(4) Uani 1 1 d . . . . .
H12 H -0.0108 1.0351 0.7242 0.055 Uiso 1 1 calc R . . . .
C13 C 0.1711(5) 0.9489(9) 0.6655(2) 0.035(4) Uani 1 1 d . . . . .
H13 H 0.1255 0.8645 0.6564 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 2.006(3) 3_666 ?
Fe1 N1 2.006(3) . ?
Fe1 N2 2.063(4) 3_666 ?
Fe1 N2 2.063(4) . ?
Fe1 N3 1.991(6) 3_666 ?
Fe1 N3 1.991(6) . ?
S1 C1 1.635(5) . ?
N1 C1 1.159(6) . ?
N2 C2 1.342(6) . ?
N2 C6 1.347(10) . ?
N3 N4 1.363(7) . ?
N3 C7 1.332(8) . ?
N4 C8 1.313(12) . ?
N5 N6 1.427(11) . ?
N5 C7 1.345(11) . ?
N5 C8 1.388(5) . ?
N6 H6A 0.882(19) . ?
N6 H6B 0.86(2) . ?
N7 C9 1.320(13) . ?
N7 C10 1.347(10) . ?
C2 H2 0.9300 . ?
C2 C3 1.390(8) . ?
C3 H3 0.9300 . ?
C3 C4 1.360(13) . ?
C4 H4 0.9300 . ?
C4 C5 1.390(8) . ?
C5 H5 0.9300 . ?
C5 C6 1.383(7) . ?
C6 C7 1.457(8) . ?
C8 C9 1.458(11) . ?
C9 C13 1.397(7) . ?
C10 H10 0.9300 . ?
C10 C11 1.392(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.368(14) . ?
C12 H12 0.9300 . ?
C12 C13 1.389(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 180.00(13) 3_666 . ?
N1 Fe1 N2 89.88(15) 3_666 3_666 ?
N1 Fe1 N2 90.12(15) . 3_666 ?
N1 Fe1 N2 89.89(15) . . ?
N1 Fe1 N2 90.11(15) 3_666 . ?
N2 Fe1 N2 180.0 . 3_666 ?
N3 Fe1 N1 87.73(19) . . ?
N3 Fe1 N1 92.27(19) . 3_666 ?
N3 Fe1 N1 87.73(19) 3_666 3_666 ?
N3 Fe1 N1 92.27(19) 3_666 . ?
N3 Fe1 N2 78.7(2) . . ?
N3 Fe1 N2 78.7(2) 3_666 3_666 ?
N3 Fe1 N2 101.3(2) 3_666 . ?
N3 Fe1 N2 101.3(2) . 3_666 ?
N3 Fe1 N3 180.0 . 3_666 ?
C1 N1 Fe1 169.3(5) . . ?
C2 N2 Fe1 125.2(5) . . ?
C2 N2 C6 118.4(4) . . ?
C6 N2 Fe1 116.3(3) . . ?
N4 N3 Fe1 135.8(4) . . ?
C7 N3 Fe1 115.0(5) . . ?
C7 N3 N4 109.1(7) . . ?
C8 N4 N3 107.1(4) . . ?
C7 N5 N6 125.3(5) . . ?
C7 N5 C8 106.2(7) . . ?
C8 N5 N6 128.4(7) . . ?
N5 N6 H6A 108(4) . . ?
N5 N6 H6B 109(4) . . ?
H6A N6 H6B 101(5) . . ?
C9 N7 C10 117.8(6) . . ?
N1 C1 S1 178.7(6) . . ?
N2 C2 H2 119.6 . . ?
N2 C2 C3 120.9(7) . . ?
C3 C2 H2 119.6 . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.1(6) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 119.9(4) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 121.5 . . ?
C6 C5 C4 117.0(7) . . ?
C6 C5 H5 121.5 . . ?
N2 C6 C5 123.6(5) . . ?
N2 C6 C7 110.5(5) . . ?
C5 C6 C7 125.9(7) . . ?
N3 C7 N5 108.3(5) . . ?
N3 C7 C6 118.7(8) . . ?
N5 C7 C6 132.9(7) . . ?
N4 C8 N5 109.1(7) . . ?
N4 C8 C9 124.4(5) . . ?
N5 C8 C9 126.4(8) . . ?
N7 C9 C8 117.3(6) . . ?
N7 C9 C13 124.6(8) . . ?
C13 C9 C8 118.1(8) . . ?
N7 C10 H10 119.1 . . ?
N7 C10 C11 121.7(8) . . ?
C11 C10 H10 119.1 . . ?
C10 C11 H11 120.3 . . ?
C12 C11 C10 119.4(7) . . ?
C12 C11 H11 120.3 . . ?
C11 C12 H12 120.1 . . ?
C11 C12 C13 119.8(5) . . ?
C13 C12 H12 120.1 . . ?
C9 C13 H13 121.7 . . ?
C12 C13 C9 116.6(8) . . ?
C12 C13 H13 121.7 . . ?

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 -176.3(4) . . . . ?
Fe1 N2 C6 C5 174.3(3) . . . . ?
Fe1 N2 C6 C7 -9.1(6) . . . . ?
Fe1 N3 N4 C8 -178.5(4) . . . . ?
Fe1 N3 C7 N5 179.2(3) . . . . ?
Fe1 N3 C7 C6 3.0(5) . . . . ?
N2 C2 C3 C4 2.3(8) . . . . ?
N2 C6 C7 N3 4.1(7) . . . . ?
N2 C6 C7 N5 -170.9(5) . . . . ?
N3 N4 C8 N5 1.2(6) . . . . ?
N3 N4 C8 C9 -177.5(4) . . . . ?
N4 N3 C7 N5 1.7(5) . . . . ?
N4 N3 C7 C6 -174.4(4) . . . . ?
N4 C8 C9 N7 -175.0(5) . . . . ?
N4 C8 C9 C13 6.9(8) . . . . ?
N5 C8 C9 N7 6.5(8) . . . . ?
N5 C8 C9 C13 -171.6(4) . . . . ?
N6 N5 C7 N3 176.3(4) . . . . ?
N6 N5 C7 C6 -8.3(9) . . . . ?
N6 N5 C8 N4 -177.3(5) . . . . ?
N6 N5 C8 C9 1.4(8) . . . . ?
N7 C9 C13 C12 -0.6(7) . . . . ?
N7 C10 C11 C12 -2.1(7) . . . . ?
C2 N2 C6 C5 -3.1(8) . . . . ?
C2 N2 C6 C7 173.5(3) . . . . ?
C2 C3 C4 C5 -3.2(10) . . . . ?
C3 C4 C5 C6 1.0(8) . . . . ?
C4 C5 C6 N2 2.2(7) . . . . ?
C4 C5 C6 C7 -173.9(4) . . . . ?
C5 C6 C7 N3 -179.4(4) . . . . ?
C5 C6 C7 N5 5.6(9) . . . . ?
C6 N2 C2 C3 0.8(7) . . . . ?
C7 N3 N4 C8 -1.9(5) . . . . ?
C7 N5 C8 N4 -0.2(6) . . . . ?
C7 N5 C8 C9 178.5(5) . . . . ?
C8 N5 C7 N3 -1.0(6) . . . . ?
C8 N5 C7 C6 174.5(4) . . . . ?
C8 C9 C13 C12 177.3(4) . . . . ?
C9 N7 C10 C11 0.5(7) . . . . ?
C10 N7 C9 C8 -177.1(3) . . . . ?
C10 N7 C9 C13 0.9(8) . . . . ?
C10 C11 C12 C13 2.3(8) . . . . ?
C11 C12 C13 C9 -1.0(7) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
