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

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

data_mgr397
_database_code_depnum_ccdc_archive 'CCDC 2342387'
loop_
_audit_author_name
_audit_author_address
'Matt Robb and Sally Brooker'
;University of Otago 
New Zealand
;
_audit_update_record             
;
2024-03-21 deposited with the CCDC.	2024-06-05 downloaded from the CCDC.
;
_audit_creation_date             2023-10-31
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            '[Fe(II) (L4thiazole) (NCS)2]'
_chemical_name_systematic        
'iron(II) thiocyanate complex of tetradentate Schiff base ligand'
_chemical_formula_moiety         'C13 H12 Fe N6 S4'
_chemical_formula_sum            'C13 H12 Fe N6 S4'
_chemical_formula_weight         436.38
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHNFeS
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   8.1875(2)
_cell_length_b                   25.0403(5)
_cell_length_c                   8.7689(2)
_cell_angle_alpha                90
_cell_angle_beta                 91.862(2)
_cell_angle_gamma                90
_cell_volume                     1796.83(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4335
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      71.5850
_cell_measurement_theta_min      5.3870
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    11.152
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.850
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.613
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rhombohedral
_exptl_crystal_F_000             888
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -1 -1 0.0596
4 6 3 0.0104
5 0 0 0.0200
-5 0 0 0.0259
0 -15 -2 0.0956
0 15 2 0.0246
-2 -8 5 0.0493
2 8 -5 0.0265

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Crystallised from methanol reaction solution on standing'
_exptl_crystal_size_max          0.138
_exptl_crystal_size_mid          0.094
_exptl_crystal_size_min          0.046
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.9991 -1.0007 -1.0000 0.0124 0.1399 -0.2291
4.1134 5.8899 2.8119 -0.0400 -0.3224 0.9458
5.3096 -0.4211 0.0103 0.5608 -0.0754 0.8245
-5.3099 0.3425 -0.0209 -0.5565 0.0749 -0.8274
0.3092 -15.1614 -2.0386 0.8551 -0.1104 -0.5065
0.2379 15.1474 2.0437 -0.7989 0.1029 0.5925
-1.7703 -8.3846 4.5505 -0.1201 -0.9263 -0.3573
1.7952 8.4194 -4.5320 0.1197 0.9241 0.3630

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_av_unetI/netI     0.0323
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            10087
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.590
_diffrn_reflns_theta_min         5.347
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3449
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -115.00 -14.00   1.00    3.30    --  -42.17 -57.00-150.00  101
  2  ω     27.00  98.00   1.00    3.30    --   42.17-125.00  30.00   71
  3  ω      6.00  83.00   1.00    3.30    --   42.17 -99.00 120.00   77
  4  ω     31.00 130.00   1.00   13.21    --  104.32 -45.00-120.00   99
  5  ω     75.00 177.00   1.00   13.21    --  104.32  61.00  30.00  102
  6  ω    103.00 178.00   1.00   13.21    --  104.32  77.00-120.00   75
  7  ω     22.00 106.00   1.00   13.21    --  104.32 -95.00 -30.00   84
  8  ω    103.00 178.00   1.00   13.21    --  104.32  77.00 -60.00   75
  9  ω     16.00 178.00   1.00   13.21    --  104.32   0.00 120.00  162
 10  ω   -115.00 -61.00   1.00    3.30    --  -42.17 -57.00 -30.00   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1021860000
_diffrn_orient_matrix_UB_12      -0.0449731000
_diffrn_orient_matrix_UB_13      -0.0694936000
_diffrn_orient_matrix_UB_21      -0.0116722000
_diffrn_orient_matrix_UB_22      0.0280722000
_diffrn_orient_matrix_UB_23      -0.1563659000
_diffrn_orient_matrix_UB_31      0.1576832000
_diffrn_orient_matrix_UB_32      0.0312018000
_diffrn_orient_matrix_UB_33      0.0403256000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3109
_reflns_number_total             3501
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.721
_refine_diff_density_min         -0.418
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3501
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0292
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0394P)²+0.5069P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0701
_refine_ls_wR_factor_ref         0.0734
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C7(H7A,H7B), C6(H6A,H6B)
1.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C1(H1), C8(H8), C2(H2), C11(H11), C10(H10)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.44202(4) 0.62695(2) 0.30319(3) 0.01496(9) Uani 1 1 d . . . . .
S3 S 0.80444(6) 0.65834(2) -0.09462(6) 0.02461(13) Uani 1 1 d . . . . .
S4 S 0.12695(7) 0.58616(2) 0.73149(6) 0.02624(13) Uani 1 1 d . . . . .
S1 S 0.22574(8) 0.48046(2) 0.06388(7) 0.03162(14) Uani 1 1 d . . . . .
S2 S 0.05390(7) 0.74526(3) 0.13622(7) 0.03319(15) Uani 1 1 d . . . . .
N1 N 0.3543(2) 0.56092(7) 0.20045(19) 0.0190(4) Uani 1 1 d . . . . .
N4 N 0.2767(2) 0.68155(7) 0.23426(19) 0.0195(4) Uani 1 1 d . . . . .
N5 N 0.5701(2) 0.64223(7) 0.1266(2) 0.0192(4) Uani 1 1 d . . . . .
N2 N 0.6121(2) 0.57713(7) 0.3736(2) 0.0204(4) Uani 1 1 d . . . . .
N3 N 0.5375(2) 0.68924(8) 0.4059(2) 0.0227(4) Uani 1 1 d . . . . .
N6 N 0.3153(2) 0.61082(7) 0.4797(2) 0.0207(4) Uani 1 1 d . . . . .
C13 C 0.2380(3) 0.60050(8) 0.5843(2) 0.0194(4) Uani 1 1 d . . . . .
C12 C 0.6673(2) 0.64940(8) 0.0354(2) 0.0177(4) Uani 1 1 d . . . . .
C4 C 0.5981(3) 0.52905(9) 0.3263(3) 0.0249(5) Uani 1 1 d . . . . .
H4 H 0.675421 0.503073 0.351897 0.030 Uiso 1 1 calc R U . . .
C1 C 0.2300(3) 0.54656(10) 0.1129(3) 0.0266(5) Uani 1 1 d . . . . .
H1 H 0.149632 0.570513 0.079621 0.032 Uiso 1 1 calc R U . . .
C3 C 0.4549(3) 0.51719(9) 0.2302(2) 0.0228(4) Uani 1 1 d . . . . .
C9 C 0.3162(3) 0.73188(9) 0.2898(2) 0.0252(5) Uani 1 1 d . . . . .
C8 C 0.4631(3) 0.73378(10) 0.3850(3) 0.0277(5) Uani 1 1 d . . . . .
H8 H 0.501436 0.765436 0.428531 0.033 Uiso 1 1 calc R U . . .
C2 C 0.4051(3) 0.47067(10) 0.1655(3) 0.0294(5) Uani 1 1 d . . . . .
H2 H 0.460108 0.438275 0.174881 0.035 Uiso 1 1 calc R U . . .
C5 C 0.7524(3) 0.59080(10) 0.4753(3) 0.0286(5) Uani 1 1 d . . . . .
H5A H 0.842282 0.566788 0.455616 0.034 Uiso 1 1 calc R U . . .
H5B H 0.722404 0.585885 0.580490 0.034 Uiso 1 1 calc R U . . .
C11 C 0.1416(3) 0.68339(10) 0.1506(3) 0.0260(5) Uani 1 1 d . . . . .
H11 H 0.096745 0.653405 0.102760 0.031 Uiso 1 1 calc R U . . .
C10 C 0.2084(3) 0.77114(10) 0.2477(3) 0.0312(5) Uani 1 1 d . . . . .
H10 H 0.217947 0.806844 0.275847 0.037 Uiso 1 1 calc R U . . .
C7 C 0.6848(3) 0.68862(11) 0.5049(3) 0.0376(6) Uani 1 1 d . . . . .
H7A H 0.654974 0.680311 0.608378 0.045 Uiso 1 1 calc R U . . .
H7B H 0.734225 0.723835 0.505503 0.045 Uiso 1 1 calc R U . . .
C6 C 0.8081(3) 0.64809(10) 0.4528(3) 0.0342(6) Uani 1 1 d . . . . .
H6A H 0.910625 0.653586 0.509207 0.041 Uiso 1 1 calc R U . . .
H6B H 0.827690 0.653853 0.345563 0.041 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 2.0050(18) . ?
Fe1 N4 2.0033(18) . ?
Fe1 N5 1.9363(18) . ?
Fe1 N2 1.9546(18) . ?
Fe1 N3 1.9520(19) . ?
Fe1 N6 1.9340(18) . ?
S3 C12 1.641(2) . ?
S4 C13 1.643(2) . ?
S1 C1 1.710(2) . ?
S1 C2 1.711(3) . ?
S2 C11 1.711(2) . ?
S2 C10 1.702(3) . ?
N1 C1 1.305(3) . ?
N1 C3 1.390(3) . ?
N4 C9 1.386(3) . ?
N4 C11 1.308(3) . ?
N5 C12 1.161(3) . ?
N2 C4 1.277(3) . ?
N2 C5 1.472(3) . ?
N3 C8 1.282(3) . ?
N3 C7 1.463(3) . ?
N6 C13 1.160(3) . ?
C4 H4 0.9300 . ?
C4 C3 1.452(3) . ?
C1 H1 0.9300 . ?
C3 C2 1.353(3) . ?
C9 C8 1.442(3) . ?
C9 C10 1.364(3) . ?
C8 H8 0.9300 . ?
C2 H2 0.9300 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.520(3) . ?
C11 H11 0.9300 . ?
C10 H10 0.9300 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C6 1.512(4) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Fe1 N1 101.45(7) . . ?
N5 Fe1 N1 89.95(7) . . ?
N5 Fe1 N4 90.11(7) . . ?
N5 Fe1 N2 88.86(7) . . ?
N5 Fe1 N3 89.54(8) . . ?
N2 Fe1 N1 81.76(7) . . ?
N2 Fe1 N4 176.63(8) . . ?
N3 Fe1 N1 177.10(8) . . ?
N3 Fe1 N4 81.41(8) . . ?
N3 Fe1 N2 95.37(8) . . ?
N6 Fe1 N1 89.64(7) . . ?
N6 Fe1 N4 90.53(7) . . ?
N6 Fe1 N5 179.30(8) . . ?
N6 Fe1 N2 90.51(7) . . ?
N6 Fe1 N3 90.84(8) . . ?
C1 S1 C2 89.87(12) . . ?
C10 S2 C11 90.00(12) . . ?
C1 N1 Fe1 138.82(17) . . ?
C1 N1 C3 109.86(19) . . ?
C3 N1 Fe1 111.33(14) . . ?
C9 N4 Fe1 111.51(14) . . ?
C11 N4 Fe1 138.08(17) . . ?
C11 N4 C9 110.41(19) . . ?
C12 N5 Fe1 169.41(17) . . ?
C4 N2 Fe1 116.33(15) . . ?
C4 N2 C5 118.43(19) . . ?
C5 N2 Fe1 125.24(15) . . ?
C8 N3 Fe1 116.60(15) . . ?
C8 N3 C7 118.3(2) . . ?
C7 N3 Fe1 125.14(16) . . ?
C13 N6 Fe1 178.89(19) . . ?
N6 C13 S4 179.4(2) . . ?
N5 C12 S3 178.9(2) . . ?
N2 C4 H4 121.8 . . ?
N2 C4 C3 116.3(2) . . ?
C3 C4 H4 121.8 . . ?
S1 C1 H1 122.5 . . ?
N1 C1 S1 115.05(18) . . ?
N1 C1 H1 122.5 . . ?
N1 C3 C4 114.23(19) . . ?
C2 C3 N1 115.5(2) . . ?
C2 C3 C4 130.2(2) . . ?
N4 C9 C8 114.5(2) . . ?
C10 C9 N4 114.7(2) . . ?
C10 C9 C8 130.8(2) . . ?
N3 C8 C9 116.0(2) . . ?
N3 C8 H8 122.0 . . ?
C9 C8 H8 122.0 . . ?
S1 C2 H2 125.2 . . ?
C3 C2 S1 109.69(18) . . ?
C3 C2 H2 125.2 . . ?
N2 C5 H5A 109.2 . . ?
N2 C5 H5B 109.2 . . ?
N2 C5 C6 111.87(19) . . ?
H5A C5 H5B 107.9 . . ?
C6 C5 H5A 109.2 . . ?
C6 C5 H5B 109.2 . . ?
S2 C11 H11 122.6 . . ?
N4 C11 S2 114.76(19) . . ?
N4 C11 H11 122.6 . . ?
S2 C10 H10 125.0 . . ?
C9 C10 S2 110.09(19) . . ?
C9 C10 H10 125.0 . . ?
N3 C7 H7A 109.2 . . ?
N3 C7 H7B 109.2 . . ?
N3 C7 C6 111.9(2) . . ?
H7A C7 H7B 107.9 . . ?
C6 C7 H7A 109.2 . . ?
C6 C7 H7B 109.2 . . ?
C5 C6 H6A 109.0 . . ?
C5 C6 H6B 109.0 . . ?
C7 C6 C5 112.8(2) . . ?
C7 C6 H6A 109.0 . . ?
C7 C6 H6B 109.0 . . ?
H6A C6 H6B 107.8 . . ?

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 N1 C1 S1 -179.46(12) . . . . ?
Fe1 N1 C3 C4 -0.3(2) . . . . ?
Fe1 N1 C3 C2 179.90(16) . . . . ?
Fe1 N4 C9 C8 -0.9(2) . . . . ?
Fe1 N4 C9 C10 -179.80(16) . . . . ?
Fe1 N4 C11 S2 179.69(12) . . . . ?
Fe1 N2 C4 C3 -1.9(3) . . . . ?
Fe1 N2 C5 C6 -31.7(3) . . . . ?
Fe1 N3 C8 C9 1.0(3) . . . . ?
Fe1 N3 C7 C6 34.0(3) . . . . ?
N1 C3 C2 S1 -0.3(3) . . . . ?
N4 C9 C8 N3 0.0(3) . . . . ?
N4 C9 C10 S2 -0.1(3) . . . . ?
N2 C4 C3 N1 1.4(3) . . . . ?
N2 C4 C3 C2 -178.8(2) . . . . ?
N2 C5 C6 C7 67.9(3) . . . . ?
N3 C7 C6 C5 -69.2(3) . . . . ?
C4 N2 C5 C6 148.2(2) . . . . ?
C4 C3 C2 S1 179.86(19) . . . . ?
C1 S1 C2 C3 0.61(19) . . . . ?
C1 N1 C3 C4 179.58(19) . . . . ?
C1 N1 C3 C2 -0.2(3) . . . . ?
C3 N1 C1 S1 0.7(2) . . . . ?
C9 N4 C11 S2 -0.7(2) . . . . ?
C8 N3 C7 C6 -146.7(2) . . . . ?
C8 C9 C10 S2 -178.7(2) . . . . ?
C2 S1 C1 N1 -0.81(19) . . . . ?
C5 N2 C4 C3 178.11(19) . . . . ?
C11 S2 C10 C9 -0.29(18) . . . . ?
C11 N4 C9 C8 179.41(19) . . . . ?
C11 N4 C9 C10 0.5(3) . . . . ?
C10 S2 C11 N4 0.62(19) . . . . ?
C10 C9 C8 N3 178.7(2) . . . . ?
C7 N3 C8 C9 -178.4(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.561
_oxdiff_exptl_absorpt_empirical_full_min 0.617
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_mgr496_280k
_database_code_depnum_ccdc_archive 'CCDC 2342392'
loop_
_audit_author_name
_audit_author_address
'Matt Robb and Sally Brooker'
;University of Otago 
New Zealand
;
_audit_update_record             
;
2024-03-21 deposited with the CCDC.	2024-06-05 downloaded from the CCDC.
;
_audit_creation_date             2024-03-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            '[Fe(II) (LBrpyridine) (NCS)2]'
_chemical_name_systematic        
'iron(II) thiocyanate complex of tetradentate Schiff base ligand'
_chemical_formula_moiety         'C17 H14 Br2 Fe N6 S2'
_chemical_formula_sum            'C17 H14 Br2 Fe N6 S2'
_chemical_formula_weight         582.13
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHNFeBrS
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   9.0299(4)
_cell_length_b                   24.7177(9)
_cell_length_c                   10.4288(4)
_cell_angle_alpha                90
_cell_angle_beta                 111.088(5)
_cell_angle_gamma                90
_cell_volume                     2171.80(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4316
_cell_measurement_temperature    279.99(11)
_cell_measurement_theta_max      72.5540
_cell_measurement_theta_min      3.5390
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    11.809
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51823
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.780
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1144
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -4 6 0.0210
0 4 -6 0.0209
0 -16 -1 0.0419
0 16 1 0.0381
5 8 -2 0.1000
-6 2 2 0.0715
4 -11 -2 0.0980

_exptl_crystal_size_max          0.202
_exptl_crystal_size_mid          0.095
_exptl_crystal_size_min          0.045
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.2290 -3.8686 6.2209 0.9955 -0.0249 0.0909
0.0844 3.6530 -6.1855 -0.9977 0.0251 -0.0627
-0.1340 -15.9433 -0.6349 0.0665 -0.8537 0.5165
-0.3889 15.9152 0.8430 -0.0701 0.8962 -0.4381
5.1122 7.7689 -1.7102 0.0036 -0.0088 -1.0000
-5.8124 2.0692 2.4153 -0.0502 0.6015 0.7973
4.2716 -10.9421 -2.1819 0.0767 -0.9532 -0.2925

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0466
_diffrn_reflns_av_unetI/netI     0.0662
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            8940
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.665
_diffrn_reflns_theta_min         3.576
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      279.99(11)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1725
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -117.00 -18.00   1.00    1.33    --  -42.29 -38.00-150.00   99
  2  ω     27.00  94.00   1.00    1.33    --   42.29-125.00  60.00   67
  3  ω      6.00  33.00   1.00    1.33    --   42.29 -99.00-180.00   27
  4  ω     40.00  67.00   1.00    1.33    --   42.29-125.00 -90.00   27
  5  ω     29.00  60.00   1.00    5.32    --  104.32 -30.00-120.00   31
  6  ω     92.00 177.00   1.00    5.32    --  104.32  45.00-180.00   85
  7  ω    135.00 163.00   1.00    5.32    --  104.32  77.00-120.00   28
  8  ω     85.00 175.00   1.00    5.32    --  104.32  45.00 -90.00   90
  9  ω    121.00 162.00   1.00    5.32    --  104.32  77.00-150.00   41
 10  ω     35.00 132.00   1.00    5.32    --  104.32 -61.00  30.00   97
 11  ω    107.00 165.00   1.00    5.32    --  104.32  77.00 120.00   58
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0694706000
_diffrn_orient_matrix_UB_12      -0.0109563000
_diffrn_orient_matrix_UB_13      0.1557771000
_diffrn_orient_matrix_UB_21      -0.0736333000
_diffrn_orient_matrix_UB_22      0.0531184000
_diffrn_orient_matrix_UB_23      0.0263145000
_diffrn_orient_matrix_UB_31      -0.1523019000
_diffrn_orient_matrix_UB_32      -0.0307126000
_diffrn_orient_matrix_UB_33      -0.0100871000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.953
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.973
_reflns_number_gt                5575
_reflns_number_total             6330
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         3.039
_refine_diff_density_min         -0.800
_refine_diff_density_rms         0.219
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.496(13)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     506
_refine_ls_number_reflns         6330
_refine_ls_number_restraints     55
_refine_ls_R_factor_all          0.0844
_refine_ls_R_factor_gt           0.0756
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1479P)²+0.5122P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1915
_refine_ls_wR_factor_ref         0.2100
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.504(13)
 0.496(13)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3. Rigid bond restraints
 C13, C12, C11, N4, C15, C14
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C13 \\sim C12 \\sim C11 \\sim N4 \\sim C15 \\sim C14: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
Uanis(C13) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
5.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C27(H27A,H27B), C8(H8A,H8B), C9(H9A,H9B), C29(H29A,H29B),
 C28(H28A,H28B)
5.b Aromatic/amide H refined with riding coordinates:
 C15(H15), C1(H1), C10(H10), C35(H35), C26(H26), C12(H12), C23(H23), C24(H24),
 C13(H13), C6(H6), C33(H33), C30(H30), C32(H32), C21(H21), C4(H4), C3(H3)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.5410(2) 0.69613(7) 1.21627(15) 0.0545(4) Uani 1 1 d . . . . .
Br4 Br 0.9925(2) 0.30216(7) 1.60765(17) 0.0574(4) Uani 1 1 d . . . . .
Br2 Br 1.08248(18) 0.56484(7) 0.97379(17) 0.0561(4) Uani 1 1 d . . . . .
Br3 Br 1.5471(2) 0.44022(8) 1.35416(19) 0.0659(5) Uani 1 1 d . . . . .
Fe2 Fe 0.8611(2) 0.38307(9) 1.0261(2) 0.0359(4) Uani 1 1 d . . . . .
Fe1 Fe 0.4041(2) 0.61686(9) 0.6338(2) 0.0363(4) Uani 1 1 d . . . . .
S4 S 0.7394(5) 0.56077(16) 1.1596(4) 0.0562(9) Uani 1 1 d . . . . .
S1 S 0.7270(6) 0.7577(3) 0.5606(8) 0.0870(18) Uani 1 1 d . . . . .
S2 S 0.1654(9) 0.4452(3) 0.5364(7) 0.094(2) Uani 1 1 d . . . . .
S3 S 1.1857(6) 0.2418(3) 0.9532(8) 0.091(2) Uani 1 1 d . . . . .
N2 N 0.1660(13) 0.6470(5) 0.5404(11) 0.039(2) Uani 1 1 d . . . . .
N24 N 0.8102(14) 0.3443(4) 1.2013(13) 0.039(2) Uani 1 1 d . . . . .
N4 N 0.6445(12) 0.5821(5) 0.6763(10) 0.035(2) Uani 1 1 d . U . . .
N22 N 0.8552(14) 0.4091(5) 0.8268(11) 0.042(2) Uani 1 1 d . . . . .
N21 N 1.1064(13) 0.4151(5) 1.0647(12) 0.039(2) Uani 1 1 d . . . . .
N1 N 0.3540(14) 0.6528(5) 0.8104(12) 0.041(2) Uani 1 1 d . . . . .
N23 N 0.6204(12) 0.3543(5) 0.9347(14) 0.043(3) Uani 1 1 d . . . . .
C11 C 0.6748(15) 0.5715(5) 0.5626(12) 0.034(2) Uani 1 1 d . U . . .
C2 C 0.4032(18) 0.6873(6) 1.0312(16) 0.050(4) Uani 1 1 d . . . . .
C15 C 0.7649(16) 0.5787(6) 0.7958(13) 0.041(3) Uani 1 1 d . U . . .
H15 H 0.746903 0.585229 0.876819 0.049 Uiso 1 1 calc R U . . .
C1 C 0.4483(16) 0.6574(6) 0.9390(13) 0.040(3) Uani 1 1 d . . . . .
H1 H 0.546710 0.640359 0.968716 0.048 Uiso 1 1 calc R U . . .
C31 C 0.6577(16) 0.3244(6) 1.1596(16) 0.042(3) Uani 1 1 d . . . . .
N5 N 0.5205(15) 0.6894(5) 0.6183(14) 0.047(3) Uani 1 1 d . . . . .
N3 N 0.4021(14) 0.5931(6) 0.4341(11) 0.045(3) Uani 1 1 d . . . . .
C7 C 0.0664(18) 0.6427(9) 0.3950(15) 0.059(4) Uani 1 1 d . . . . .
H7A H -0.011676 0.671591 0.371273 0.071 Uiso 1 1 calc R U . . .
H7B H 0.009947 0.608533 0.378955 0.071 Uiso 1 1 calc R U . . .
N26 N 0.8020(15) 0.4585(5) 1.0808(15) 0.050(3) Uani 1 1 d . . . . .
C10 C 0.5374(16) 0.5781(5) 0.4338(13) 0.037(3) Uani 1 1 d . . . . .
H10 H 0.549481 0.571217 0.350380 0.045 Uiso 1 1 calc R U . . .
N25 N 0.9724(17) 0.3104(5) 1.0056(16) 0.053(3) Uani 1 1 d . . . . .
C25 C 1.1268(14) 0.4255(5) 0.9461(13) 0.035(3) Uani 1 1 d . . . . .
C34 C 0.8476(18) 0.3123(5) 1.4242(15) 0.043(3) Uani 1 1 d . . . . .
C35 C 0.9030(15) 0.3390(6) 1.3327(15) 0.039(3) Uani 1 1 d . . . . .
H35 H 1.005321 0.353103 1.363468 0.047 Uiso 1 1 calc R U . . .
C26 C 0.9879(15) 0.4210(6) 0.8198(13) 0.037(3) Uani 1 1 d . . . . .
H26 H 0.997268 0.426879 0.734987 0.045 Uiso 1 1 calc R U . . .
C12 C 0.8176(17) 0.5576(6) 0.5602(15) 0.044(3) Uani 1 1 d . U . . .
H12 H 0.831523 0.549854 0.478025 0.053 Uiso 1 1 calc R U . . .
C23 C 1.4029(18) 0.4453(7) 1.0656(16) 0.050(3) Uani 1 1 d . . . . .
H23 H 1.503595 0.454091 1.066788 0.060 Uiso 1 1 calc R U . . .
C24 C 1.2720(17) 0.4417(7) 0.9420(15) 0.046(3) Uani 1 1 d . . . . .
H24 H 1.282466 0.449970 0.858704 0.055 Uiso 1 1 calc R U . . .
C14 C 0.9174(15) 0.5655(5) 0.8023(14) 0.038(2) Uani 1 1 d . U . . .
C13 C 0.9575(18) 0.5550(7) 0.699(2) 0.056(4) Uani 1 1 d . U . . .
H13 H 1.060867 0.546705 0.706626 0.067 Uiso 1 1 calc R U . . .
C16 C 0.6092(17) 0.7178(6) 0.5971(14) 0.045(3) Uani 1 1 d . . . . .
C22 C 1.3765(17) 0.4358(6) 1.1800(15) 0.045(3) Uani 1 1 d . . . . .
C6 C 0.1104(16) 0.6695(6) 0.6215(15) 0.042(3) Uani 1 1 d . . . . .
H6 H 0.007453 0.683114 0.587994 0.051 Uiso 1 1 calc R U . . .
C27 C 0.7179(19) 0.4058(8) 0.7008(15) 0.059(4) Uani 1 1 d . . . . .
H27A H 0.753679 0.404539 0.623587 0.070 Uiso 1 1 calc R U . . .
H27B H 0.654838 0.438301 0.691672 0.070 Uiso 1 1 calc R U . . .
C33 C 0.699(2) 0.2934(7) 1.3837(18) 0.055(4) Uani 1 1 d . . . . .
H33 H 0.662531 0.276579 1.446460 0.066 Uiso 1 1 calc R U . . .
C30 C 0.5647(17) 0.3296(6) 1.0138(17) 0.046(3) Uani 1 1 d . . . . .
H30 H 0.463574 0.314624 0.978270 0.055 Uiso 1 1 calc R U . . .
C8 C 0.164(2) 0.6463(7) 0.3039(15) 0.054(4) Uani 1 1 d . . . . .
H8A H 0.233822 0.677500 0.332274 0.065 Uiso 1 1 calc R U . . .
H8B H 0.093080 0.652724 0.210294 0.065 Uiso 1 1 calc R U . . .
C32 C 0.6022(17) 0.2988(7) 1.2501(18) 0.051(3) Uani 1 1 d . . . . .
H32 H 0.499247 0.285274 1.220354 0.061 Uiso 1 1 calc R U . . .
N6 N 0.3209(19) 0.5386(6) 0.656(2) 0.068(4) Uani 1 1 d . . . . .
C36 C 1.0598(18) 0.2828(6) 0.9835(16) 0.046(3) Uani 1 1 d . . . . .
C21 C 1.2266(14) 0.4196(6) 1.1815(13) 0.038(3) Uani 1 1 d . . . . .
H21 H 1.213464 0.412364 1.264282 0.046 Uiso 1 1 calc R U . . .
C5 C 0.2048(16) 0.6746(6) 0.7663(14) 0.037(3) Uani 1 1 d . . . . .
C37 C 0.7774(15) 0.5008(6) 1.1174(15) 0.042(3) Uani 1 1 d . . . . .
C4 C 0.1484(16) 0.7019(6) 0.8572(16) 0.046(3) Uani 1 1 d . . . . .
H4 H 0.045842 0.715792 0.827106 0.055 Uiso 1 1 calc R U . . .
C3 C 0.2501(18) 0.7077(6) 0.9951(14) 0.044(3) Uani 1 1 d . . . . .
H3 H 0.216199 0.724573 1.059419 0.052 Uiso 1 1 calc R U . . .
C9 C 0.2659(17) 0.5968(7) 0.3044(13) 0.049(3) Uani 1 1 d . . . . .
H9A H 0.201766 0.564376 0.291972 0.059 Uiso 1 1 calc R U . . .
H9B H 0.303509 0.599264 0.228433 0.059 Uiso 1 1 calc R U . . .
C17 C 0.2574(19) 0.5003(6) 0.6026(15) 0.046(3) Uani 1 1 d . . . . .
C29 C 0.5182(19) 0.3605(9) 0.7858(19) 0.062(4) Uani 1 1 d . . . . .
H29A H 0.464382 0.395203 0.772435 0.074 Uiso 1 1 calc R U . . .
H29B H 0.438019 0.332396 0.760395 0.074 Uiso 1 1 calc R U . . .
C28 C 0.614(2) 0.3572(9) 0.6939(18) 0.063(5) Uani 1 1 d . . . . .
H28A H 0.541889 0.352676 0.599764 0.076 Uiso 1 1 calc R U . . .
H28B H 0.680778 0.325246 0.718614 0.076 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 C2 1.895(15) . ?
Br4 C34 1.906(16) . ?
Br2 C14 1.871(14) . ?
Br3 C22 1.916(14) . ?
Fe2 N24 2.253(11) . ?
Fe2 N22 2.158(11) . ?
Fe2 N21 2.248(11) . ?
Fe2 N23 2.156(11) . ?
Fe2 N26 2.076(13) . ?
Fe2 N25 2.107(13) . ?
Fe1 N2 2.149(12) . ?
Fe1 N4 2.226(11) . ?
Fe1 N1 2.233(12) . ?
Fe1 N5 2.113(12) . ?
Fe1 N3 2.158(12) . ?
Fe1 N6 2.118(16) . ?
S4 C37 1.617(15) . ?
S1 C16 1.594(17) . ?
S2 C17 1.615(16) . ?
S3 C36 1.637(17) . ?
N2 C7 1.462(17) . ?
N2 C6 1.258(19) . ?
N24 C31 1.377(19) . ?
N24 C35 1.330(19) . ?
N4 C11 1.335(16) . ?
N4 C15 1.330(17) . ?
N22 C26 1.261(17) . ?
N22 C27 1.449(17) . ?
N21 C25 1.339(17) . ?
N21 C21 1.313(18) . ?
N1 C1 1.309(18) . ?
N1 C5 1.367(18) . ?
N23 C30 1.27(2) . ?
N23 C29 1.50(2) . ?
C11 C10 1.474(18) . ?
C11 C12 1.342(19) . ?
C2 C1 1.39(2) . ?
C2 C3 1.39(2) . ?
C15 H15 0.9300 . ?
C15 C14 1.392(18) . ?
C1 H1 0.9300 . ?
C31 C30 1.45(2) . ?
C31 C32 1.37(2) . ?
N5 C16 1.15(2) . ?
N3 C10 1.279(19) . ?
N3 C9 1.467(17) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.52(2) . ?
N26 C37 1.16(2) . ?
C10 H10 0.9300 . ?
N25 C36 1.13(2) . ?
C25 C26 1.460(18) . ?
C25 C24 1.386(19) . ?
C34 C35 1.393(19) . ?
C34 C33 1.34(2) . ?
C35 H35 0.9300 . ?
C26 H26 0.9300 . ?
C12 H12 0.9300 . ?
C12 C13 1.54(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.40(2) . ?
C23 C22 1.32(2) . ?
C24 H24 0.9300 . ?
C14 C13 1.28(2) . ?
C13 H13 0.9300 . ?
C22 C21 1.417(19) . ?
C6 H6 0.9300 . ?
C6 C5 1.45(2) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.51(3) . ?
C33 H33 0.9300 . ?
C33 C32 1.36(2) . ?
C30 H30 0.9300 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.53(2) . ?
C32 H32 0.9300 . ?
N6 C17 1.14(2) . ?
C21 H21 0.9300 . ?
C5 C4 1.40(2) . ?
C4 H4 0.9300 . ?
C4 C3 1.41(2) . ?
C3 H3 0.9300 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C28 1.51(3) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?

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
N22 Fe2 N24 165.2(5) . . ?
N22 Fe2 N21 75.4(4) . . ?
N21 Fe2 N24 118.7(4) . . ?
N23 Fe2 N24 75.6(5) . . ?
N23 Fe2 N22 90.1(5) . . ?
N23 Fe2 N21 165.3(5) . . ?
N26 Fe2 N24 90.6(5) . . ?
N26 Fe2 N22 94.4(5) . . ?
N26 Fe2 N21 88.2(5) . . ?
N26 Fe2 N23 95.7(5) . . ?
N26 Fe2 N25 166.8(6) . . ?
N25 Fe2 N24 87.9(5) . . ?
N25 Fe2 N22 90.2(5) . . ?
N25 Fe2 N21 81.0(5) . . ?
N25 Fe2 N23 96.6(5) . . ?
N2 Fe1 N4 165.7(4) . . ?
N2 Fe1 N1 76.6(4) . . ?
N2 Fe1 N3 89.9(5) . . ?
N4 Fe1 N1 117.5(4) . . ?
N5 Fe1 N2 96.6(5) . . ?
N5 Fe1 N4 82.3(5) . . ?
N5 Fe1 N1 88.8(5) . . ?
N5 Fe1 N3 89.4(5) . . ?
N5 Fe1 N6 171.4(6) . . ?
N3 Fe1 N4 75.9(4) . . ?
N3 Fe1 N1 166.1(5) . . ?
N6 Fe1 N2 91.7(6) . . ?
N6 Fe1 N4 89.2(5) . . ?
N6 Fe1 N1 95.0(6) . . ?
N6 Fe1 N3 88.7(6) . . ?
C7 N2 Fe1 125.9(10) . . ?
C6 N2 Fe1 115.2(9) . . ?
C6 N2 C7 118.9(13) . . ?
C31 N24 Fe2 111.6(10) . . ?
C35 N24 Fe2 129.8(9) . . ?
C35 N24 C31 118.6(12) . . ?
C11 N4 Fe1 113.4(9) . . ?
C15 N4 Fe1 128.4(8) . . ?
C15 N4 C11 117.4(11) . . ?
C26 N22 Fe2 115.5(9) . . ?
C26 N22 C27 118.8(12) . . ?
C27 N22 Fe2 124.9(10) . . ?
C25 N21 Fe2 110.9(9) . . ?
C21 N21 Fe2 129.0(9) . . ?
C21 N21 C25 119.8(11) . . ?
C1 N1 Fe1 128.9(9) . . ?
C1 N1 C5 120.7(12) . . ?
C5 N1 Fe1 110.3(9) . . ?
C30 N23 Fe2 116.4(11) . . ?
C30 N23 C29 118.9(13) . . ?
C29 N23 Fe2 124.7(10) . . ?
N4 C11 C10 114.4(11) . . ?
N4 C11 C12 124.9(13) . . ?
C12 C11 C10 120.7(12) . . ?
C1 C2 Br1 121.3(11) . . ?
C1 C2 C3 121.2(13) . . ?
C3 C2 Br1 117.3(11) . . ?
N4 C15 H15 119.3 . . ?
N4 C15 C14 121.4(11) . . ?
C14 C15 H15 119.3 . . ?
N1 C1 C2 120.8(13) . . ?
N1 C1 H1 119.6 . . ?
C2 C1 H1 119.6 . . ?
N24 C31 C30 115.8(13) . . ?
C32 C31 N24 121.2(14) . . ?
C32 C31 C30 122.9(13) . . ?
C16 N5 Fe1 159.6(12) . . ?
C10 N3 Fe1 113.9(9) . . ?
C10 N3 C9 120.1(12) . . ?
C9 N3 Fe1 125.9(10) . . ?
N2 C7 H7A 109.3 . . ?
N2 C7 H7B 109.3 . . ?
N2 C7 C8 111.4(12) . . ?
H7A C7 H7B 108.0 . . ?
C8 C7 H7A 109.3 . . ?
C8 C7 H7B 109.3 . . ?
C37 N26 Fe2 176.1(13) . . ?
C11 C10 H10 119.3 . . ?
N3 C10 C11 121.5(11) . . ?
N3 C10 H10 119.3 . . ?
C36 N25 Fe2 158.5(13) . . ?
N21 C25 C26 117.3(11) . . ?
N21 C25 C24 122.0(12) . . ?
C24 C25 C26 120.6(11) . . ?
C35 C34 Br4 117.7(11) . . ?
C33 C34 Br4 121.2(11) . . ?
C33 C34 C35 121.1(15) . . ?
N24 C35 C34 120.3(12) . . ?
N24 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
N22 C26 C25 119.4(11) . . ?
N22 C26 H26 120.3 . . ?
C25 C26 H26 120.3 . . ?
C11 C12 H12 121.2 . . ?
C11 C12 C13 117.5(12) . . ?
C13 C12 H12 121.2 . . ?
C24 C23 H23 121.6 . . ?
C22 C23 H23 121.6 . . ?
C22 C23 C24 116.8(13) . . ?
C25 C24 C23 118.9(13) . . ?
C25 C24 H24 120.5 . . ?
C23 C24 H24 120.5 . . ?
C15 C14 Br2 118.8(10) . . ?
C13 C14 Br2 115.7(11) . . ?
C13 C14 C15 125.5(14) . . ?
C12 C13 H13 123.3 . . ?
C14 C13 C12 113.3(12) . . ?
C14 C13 H13 123.3 . . ?
N5 C16 S1 177.4(14) . . ?
C23 C22 Br3 120.1(12) . . ?
C23 C22 C21 123.0(13) . . ?
C21 C22 Br3 116.8(11) . . ?
N2 C6 H6 119.6 . . ?
N2 C6 C5 120.8(12) . . ?
C5 C6 H6 119.6 . . ?
N22 C27 H27A 108.8 . . ?
N22 C27 H27B 108.8 . . ?
N22 C27 C28 113.8(14) . . ?
H27A C27 H27B 107.7 . . ?
C28 C27 H27A 108.8 . . ?
C28 C27 H27B 108.8 . . ?
C34 C33 H33 120.3 . . ?
C34 C33 C32 119.4(14) . . ?
C32 C33 H33 120.3 . . ?
N23 C30 C31 120.5(13) . . ?
N23 C30 H30 119.7 . . ?
C31 C30 H30 119.7 . . ?
C7 C8 H8A 108.3 . . ?
C7 C8 H8B 108.3 . . ?
C7 C8 C9 115.8(15) . . ?
H8A C8 H8B 107.4 . . ?
C9 C8 H8A 108.3 . . ?
C9 C8 H8B 108.3 . . ?
C31 C32 H32 120.3 . . ?
C33 C32 C31 119.4(14) . . ?
C33 C32 H32 120.3 . . ?
C17 N6 Fe1 146.9(16) . . ?
N25 C36 S3 178.8(15) . . ?
N21 C21 C22 119.2(12) . . ?
N21 C21 H21 120.4 . . ?
C22 C21 H21 120.4 . . ?
N1 C5 C6 117.2(11) . . ?
N1 C5 C4 121.1(13) . . ?
C4 C5 C6 121.8(12) . . ?
N26 C37 S4 176.9(15) . . ?
C5 C4 H4 120.7 . . ?
C5 C4 C3 118.6(12) . . ?
C3 C4 H4 120.7 . . ?
C2 C3 C4 117.3(12) . . ?
C2 C3 H3 121.3 . . ?
C4 C3 H3 121.3 . . ?
N3 C9 C8 110.9(12) . . ?
N3 C9 H9A 109.5 . . ?
N3 C9 H9B 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 108.1 . . ?
N6 C17 S2 176.1(15) . . ?
N23 C29 H29A 109.2 . . ?
N23 C29 H29B 109.2 . . ?
N23 C29 C28 111.9(14) . . ?
H29A C29 H29B 107.9 . . ?
C28 C29 H29A 109.2 . . ?
C28 C29 H29B 109.2 . . ?
C27 C28 H28A 108.6 . . ?
C27 C28 H28B 108.6 . . ?
C29 C28 C27 114.5(17) . . ?
C29 C28 H28A 108.6 . . ?
C29 C28 H28B 108.6 . . ?
H28A C28 H28B 107.6 . . ?

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
Br1 C2 C1 N1 -178.1(11) . . . . ?
Br1 C2 C3 C4 179.1(11) . . . . ?
Br4 C34 C35 N24 175.9(10) . . . . ?
Br4 C34 C33 C32 -176.4(13) . . . . ?
Br2 C14 C13 C12 -178.5(10) . . . . ?
Br3 C22 C21 N21 -178.9(11) . . . . ?
Fe2 N24 C31 C30 3.0(15) . . . . ?
Fe2 N24 C31 C32 179.5(12) . . . . ?
Fe2 N24 C35 C34 -178.8(9) . . . . ?
Fe2 N22 C26 C25 -10.4(17) . . . . ?
Fe2 N22 C27 C28 -34(2) . . . . ?
Fe2 N21 C25 C26 7.1(15) . . . . ?
Fe2 N21 C25 C24 -174.9(12) . . . . ?
Fe2 N21 C21 C22 173.4(10) . . . . ?
Fe2 N23 C30 C31 3.6(19) . . . . ?
Fe2 N23 C29 C28 34(2) . . . . ?
Fe1 N2 C7 C8 -34(2) . . . . ?
Fe1 N2 C6 C5 0.8(18) . . . . ?
Fe1 N4 C11 C10 -7.5(14) . . . . ?
Fe1 N4 C11 C12 170.2(12) . . . . ?
Fe1 N4 C15 C14 -167.4(10) . . . . ?
Fe1 N1 C1 C2 171.4(11) . . . . ?
Fe1 N1 C5 C6 1.3(15) . . . . ?
Fe1 N1 C5 C4 -177.0(11) . . . . ?
Fe1 N3 C10 C11 7.4(17) . . . . ?
Fe1 N3 C9 C8 34.1(18) . . . . ?
N2 C7 C8 C9 73(2) . . . . ?
N2 C6 C5 N1 -1(2) . . . . ?
N2 C6 C5 C4 176.8(14) . . . . ?
N24 C31 C30 N23 -5(2) . . . . ?
N24 C31 C32 C33 1(2) . . . . ?
N4 C11 C10 N3 0(2) . . . . ?
N4 C11 C12 C13 -1(2) . . . . ?
N4 C15 C14 Br2 177.0(11) . . . . ?
N4 C15 C14 C13 -1(2) . . . . ?
N22 C27 C28 C29 73(2) . . . . ?
N21 C25 C26 N22 2(2) . . . . ?
N21 C25 C24 C23 2(2) . . . . ?
N1 C5 C4 C3 2(2) . . . . ?
N23 C29 C28 C27 -72(2) . . . . ?
C11 N4 C15 C14 1(2) . . . . ?
C11 C12 C13 C14 2(2) . . . . ?
C15 N4 C11 C10 -177.8(12) . . . . ?
C15 N4 C11 C12 0(2) . . . . ?
C15 C14 C13 C12 -1(2) . . . . ?
C1 N1 C5 C6 177.7(13) . . . . ?
C1 N1 C5 C4 -1(2) . . . . ?
C1 C2 C3 C4 -7(2) . . . . ?
C31 N24 C35 C34 1.9(19) . . . . ?
C7 N2 C6 C5 179.9(15) . . . . ?
C7 C8 C9 N3 -72.6(17) . . . . ?
C10 C11 C12 C13 176.2(12) . . . . ?
C10 N3 C9 C8 -140.8(14) . . . . ?
C25 N21 C21 C22 0(2) . . . . ?
C34 C33 C32 C31 -1(3) . . . . ?
C35 N24 C31 C30 -177.6(12) . . . . ?
C35 N24 C31 C32 -1(2) . . . . ?
C35 C34 C33 C32 2(3) . . . . ?
C26 N22 C27 C28 135.9(16) . . . . ?
C26 C25 C24 C23 -179.8(14) . . . . ?
C12 C11 C10 N3 -177.6(14) . . . . ?
C23 C22 C21 N21 -2(2) . . . . ?
C24 C25 C26 N22 -176.2(14) . . . . ?
C24 C23 C22 Br3 -179.6(12) . . . . ?
C24 C23 C22 C21 3(2) . . . . ?
C22 C23 C24 C25 -4(2) . . . . ?
C6 N2 C7 C8 146.9(16) . . . . ?
C6 C5 C4 C3 -176.6(14) . . . . ?
C27 N22 C26 C25 178.9(15) . . . . ?
C33 C34 C35 N24 -2(2) . . . . ?
C30 N23 C29 C28 -144.4(16) . . . . ?
C30 C31 C32 C33 176.8(16) . . . . ?
C32 C31 C30 N23 179.0(15) . . . . ?
C21 N21 C25 C26 -178.6(13) . . . . ?
C21 N21 C25 C24 -1(2) . . . . ?
C5 N1 C1 C2 -4(2) . . . . ?
C5 C4 C3 C2 2(2) . . . . ?
C3 C2 C1 N1 8(2) . . . . ?
C9 N3 C10 C11 -177.1(13) . . . . ?
C29 N23 C30 C31 -177.7(15) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.595
_oxdiff_exptl_absorpt_empirical_full_min 0.704
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.504(13)
2 0.496(13)

# start Validation Reply Form

_vrf_PLAT971_mgr464_2_auto       
;
PROBLEM: Check Calcd Resid. Dens. 1.02Ang From Br2 2.63 eA-3
RESPONSE: Close to Br so likely due to either imperfect absorption 
correction or slight disorder (not modelled)
;
_vrf_PLAT341_mgr496_280k         
;
PROBLEM: Low Bond Precision on C-C Bonds ............... 0.02108 Ang.
RESPONSE: Data were collected at 280 K (close to RT)
;
_vrf_PLAT915_mgr496_280k         
;
PROBLEM: No Flack x Check Done: Low Friedel Pair Coverage 48 %
RESPONSE: Structure was modelled as an inversion twin in this 
chiral (unexpected so not all Friedal pairs collected) space group
;
_vrf_PLAT934_mgr496_280k         
;
PROBLEM: Number of (Iobs-Icalc)/Sigma(W) > 10 Outliers .. 2 Check
RESPONSE: No reason to omit these, so left as is. 
  h k l [esd]
 -2  -3   2  [10.16]
  2  -1   1  [10.12]
;
_vrf_PLAT971_mgr496_280k         
;
PROBLEM: Check Calcd Resid. Dens. 1.64Ang From C36 3.06 eA-3
RESPONSE: A 100 K data collection on the same crystal (data 
available from authors) confirmed no lattice solvent is present,
so these residual electron density peaks are presumably a 
result of the relatively high temperature, 280 K, data collection
leading to a lower quality refinement
;
_vrf_PLAT973_mgr496_280k         
;
PROBLEM: Check Calcd Positive Resid. Density on Fe1 1.51 eA-3
RESPONSE: Close to Fe so likely due to either imperfect absorption 
correction or slight disorder (not modelled)
;
# end Validation Reply Form
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Crystallised from methanol reaction solution on standing'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_mgr464_2_auto
_database_code_depnum_ccdc_archive 'CCDC 2342391'
loop_
_audit_author_name
_audit_author_address
'Matt Robb and Sally Brooker'
;University of Otago 
New Zealand
;
_audit_update_record             
;
2024-03-21 deposited with the CCDC.	2024-06-05 downloaded from the CCDC.
;
_audit_creation_date             2024-03-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            '[Fe(II) (LBrpyridine) (NCS)2]'
_chemical_name_systematic        
'iron(II) thiocyanate complex of tetradentate Schiff base ligand'
_chemical_formula_moiety         'C17 H14 Br2 Fe N6 S2'
_chemical_formula_sum            'C17 H14 Br2 Fe N6 S2'
_chemical_formula_weight         582.13
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHNBrFeS
_chemical_oxdiff_usercomment     M1017
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   8.3520(4)
_cell_length_b                   11.5772(5)
_cell_length_c                   11.6323(4)
_cell_angle_alpha                72.401(4)
_cell_angle_beta                 88.978(4)
_cell_angle_gamma                85.259(4)
_cell_volume                     1068.42(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7242
_cell_measurement_temperature    99.9(3)
_cell_measurement_theta_max      74.3560
_cell_measurement_theta_min      3.9060
_shelx_estimated_absorpt_T_max   0.491
_shelx_estimated_absorpt_T_min   0.101
_exptl_absorpt_coefficient_mu    12.002
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.370
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.810
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             572
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
5 -1 0 0.1859
-5 0 0 0.1667
0 1 7 0.0334
0 -1 -7 0.0255
0 -4 4 0.0302
-1 -5 -7 0.0661
0 6 -3 0.0346
1 6 5 0.0384

_exptl_crystal_size_max          0.354
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.069
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
5.3567 -0.5308 -0.0763 -0.2778 0.9370 -0.2118
-5.3563 0.4978 -0.1032 0.2762 -0.9319 0.2352
0.0857 1.3661 7.4921 0.0611 -0.1957 -0.9788
0.2528 -1.3975 -7.4853 -0.0786 0.2546 0.9638
0.2203 -4.4124 4.4449 -0.6831 -0.2049 -0.7010
-1.4262 -4.6561 -6.8410 -0.4690 -0.1370 0.8725
0.1186 5.7040 -2.9415 0.8218 0.2457 0.5141
1.3925 6.4043 5.4521 0.7316 0.2156 -0.6468

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0855
_diffrn_reflns_av_unetI/netI     0.0571
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            16171
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.079
_diffrn_reflns_theta_min         3.987
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.9(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1725
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -115.00 -14.00   1.00    1.00    --  -41.79 -57.00  30.00  101
  2  ω   -116.00 -17.00   1.00    1.00    --  -41.79 -38.00 120.00   99
  3  ω    -21.00  74.00   1.00    1.00    --   41.79 -77.00-120.00   95
  4  ω      8.00  42.00   1.00    1.00    --   41.79  81.00  14.49   34
  5  ω      8.00  42.00   1.00    1.00    --   41.79  82.00 130.91   34
  6  ω     26.00 107.00   1.00    1.67    --  108.46 -95.00  60.00   81
  7  ω     37.00 112.00   1.00    1.67    --  108.46-125.00 -90.00   75
  8  ω     32.00 141.00   1.00    1.67    --  108.46 -77.00  60.00  109
  9  ω    103.00 178.00   1.00    1.67    --  108.46  77.00-120.00   75
 10  ω    103.00 178.00   1.00    1.67    --  108.46  77.00 -90.00   75
 11  ω     37.00 112.00   1.00    1.67    --  108.46-125.00  60.00   75
 12  ω     32.00 137.00   1.00    1.67    --  108.46 -30.00  90.00  105
 13  ω     35.00 134.00   1.00    1.67    --  108.46 -45.00-150.00   99
 14  ω     26.00 107.00   1.00    1.67    --  108.46 -95.00-120.00   81
 15  ω     26.00 107.00   1.00    1.67    --  108.46 -95.00 -30.00   81
 16  ω     27.00 161.00   1.00    1.67    --  108.46 -15.00 -90.00  134
 17  ω    -83.00  38.00   1.00    1.00    --  -41.79  19.00 150.00  121
 18  ω      8.00  34.00   1.00    1.00    --   41.79  83.00-144.12   26
 19  ω      9.00  42.00   1.00    1.00    --   41.79  79.00 -70.97   33
 20  ω     17.00 116.00   1.00    1.00    --   41.79  38.00   0.00   99
 21  ω     58.00 129.00   1.00    1.00    --   41.79-178.00 120.00   71
 22  ω     80.00 178.00   1.00    1.67    --  108.46  30.00   0.00   98
 23  ω     83.00 178.00   1.00    1.67    --  108.46  45.00 120.00   95
 24  ω     80.00 178.00   1.00    1.67    --  108.46  30.00  90.00   98
 25  ω     79.00 178.00   1.00    1.67    --  108.46  61.00-150.00   99
 26  ω     79.00 178.00   1.00    1.67    --  108.46  61.00  30.00   99
 27  ω     79.00 178.00   1.00    1.67    --  108.46  61.00 -90.00   99
 28  ω     79.00 152.00   1.00    1.67    --  108.46  61.00 -60.00   73
 29  ω     56.00 178.00   1.00    1.67    --  108.46  15.00-150.00  122
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0385758000
_diffrn_orient_matrix_UB_12      0.1364809000
_diffrn_orient_matrix_UB_13      -0.0162860000
_diffrn_orient_matrix_UB_21      0.1767112000
_diffrn_orient_matrix_UB_22      0.0227408000
_diffrn_orient_matrix_UB_23      -0.0322922000
_diffrn_orient_matrix_UB_31      -0.0392953000
_diffrn_orient_matrix_UB_32      0.0217601000
_diffrn_orient_matrix_UB_33      -0.1341554000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3572
_reflns_number_total             4300
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.588
_refine_diff_density_min         -1.064
_refine_diff_density_rms         0.236
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         4300
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0780
_refine_ls_R_factor_gt           0.0671
_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     
'w=1/[σ²(Fo²)+(0.1343P)²+1.6255P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1822
_refine_ls_wR_factor_ref         0.1980
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C9(H9A,H9B), C8(H8A,H8B)
2.b Aromatic/amide H refined with riding coordinates:
 C15(H15), C1(H1), C6(H6), C3(H3), C10(H10), C4(H4), C13(H13), C12(H12)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.96055(8) 0.24679(6) 0.70577(5) 0.0299(2) Uani 1 1 d . . . . .
Br2 Br 0.28497(8) 0.43220(6) 0.55135(6) 0.0328(2) Uani 1 1 d . . . . .
Fe1 Fe 0.71732(11) 0.23396(8) 0.23585(8) 0.0212(3) Uani 1 1 d . . . . .
S1 S 0.41739(19) -0.10444(14) 0.30443(15) 0.0297(4) Uani 1 1 d . . . . .
S2 S 0.9087(2) 0.62423(14) 0.08735(16) 0.0327(4) Uani 1 1 d . . . . .
N5 N 0.6086(7) 0.0855(5) 0.2963(5) 0.0262(11) Uani 1 1 d . . . . .
N1 N 0.8723(6) 0.1963(4) 0.3795(4) 0.0211(10) Uani 1 1 d . . . . .
N4 N 0.5154(6) 0.3209(4) 0.2853(5) 0.0226(10) Uani 1 1 d . . . . .
N2 N 0.8929(6) 0.1431(5) 0.1793(4) 0.0244(10) Uani 1 1 d . . . . .
N3 N 0.5953(6) 0.2739(5) 0.0870(5) 0.0272(11) Uani 1 1 d . . . . .
N6 N 0.8094(6) 0.3885(5) 0.1768(5) 0.0260(11) Uani 1 1 d . . . . .
C16 C 0.5287(7) 0.0073(6) 0.3002(5) 0.0254(12) Uani 1 1 d . . . . .
C15 C 0.4719(7) 0.3404(5) 0.3883(6) 0.0252(12) Uani 1 1 d . . . . .
H15 H 0.540688 0.309998 0.454521 0.030 Uiso 1 1 calc R U . . .
C1 C 0.8627(8) 0.2274(5) 0.4802(5) 0.0241(12) Uani 1 1 d . . . . .
H1 H 0.768195 0.268104 0.496102 0.029 Uiso 1 1 calc R U . . .
C2 C 0.9898(7) 0.2013(5) 0.5638(5) 0.0244(12) Uani 1 1 d . . . . .
C14 C 0.3281(7) 0.4043(5) 0.4019(6) 0.0246(12) Uani 1 1 d . . . . .
C5 C 1.0141(7) 0.1385(5) 0.3589(5) 0.0237(12) Uani 1 1 d . . . . .
C6 C 1.0157(7) 0.1072(5) 0.2476(6) 0.0250(12) Uani 1 1 d . . . . .
H6 H 1.103087 0.062526 0.226849 0.030 Uiso 1 1 calc R U . . .
C3 C 1.1336(8) 0.1442(6) 0.5413(6) 0.0264(12) Uani 1 1 d . . . . .
H3 H 1.219478 0.127250 0.595235 0.032 Uiso 1 1 calc R U . . .
C17 C 0.8502(7) 0.4864(6) 0.1414(5) 0.0234(12) Uani 1 1 d . . . . .
C10 C 0.4591(8) 0.3327(6) 0.0846(6) 0.0333(14) Uani 1 1 d . . . . .
H10 H 0.394894 0.356063 0.015650 0.040 Uiso 1 1 calc R U . . .
C4 C 1.1450(8) 0.1134(6) 0.4363(6) 0.0293(13) Uani 1 1 d . . . . .
H4 H 1.240116 0.075795 0.417282 0.035 Uiso 1 1 calc R U . . .
C13 C 0.2177(8) 0.4425(6) 0.3079(7) 0.0348(15) Uani 1 1 d . . . . .
H13 H 0.118650 0.481974 0.316481 0.042 Uiso 1 1 calc R U . . .
C7 C 0.8931(8) 0.1041(6) 0.0689(6) 0.0285(13) Uani 1 1 d . . . . .
H7A H 0.936731 0.020039 0.089095 0.034 Uiso 1 1 calc R U . . .
H7B H 0.963722 0.152780 0.010165 0.034 Uiso 1 1 calc R U . . .
C11 C 0.4077(8) 0.3621(6) 0.1920(6) 0.0317(14) Uani 1 1 d . . . . .
C9 C 0.6530(9) 0.2449(7) -0.0216(6) 0.0339(15) Uani 1 1 d . . . . .
H9A H 0.731006 0.300915 -0.061961 0.041 Uiso 1 1 calc R U . . .
H9B H 0.563802 0.253753 -0.076678 0.041 Uiso 1 1 calc R U . . .
C8 C 0.7301(9) 0.1150(6) 0.0123(6) 0.0328(14) Uani 1 1 d . . . . .
H8A H 0.661024 0.061641 0.068363 0.039 Uiso 1 1 calc R U . . .
H8B H 0.740050 0.088904 -0.059433 0.039 Uiso 1 1 calc R U . . .
C12 C 0.2599(9) 0.4200(7) 0.2016(7) 0.0383(16) Uani 1 1 d . . . . .
H12 H 0.188864 0.443794 0.136486 0.046 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 C2 1.885(6) . ?
Br2 C14 1.885(6) . ?
Fe1 N5 1.944(5) . ?
Fe1 N1 2.050(5) . ?
Fe1 N4 2.055(5) . ?
Fe1 N2 1.954(5) . ?
Fe1 N3 1.936(5) . ?
Fe1 N6 1.931(5) . ?
S1 C16 1.643(7) . ?
S2 C17 1.640(7) . ?
N5 C16 1.158(9) . ?
N1 C1 1.325(8) . ?
N1 C5 1.365(7) . ?
N4 C15 1.324(8) . ?
N4 C11 1.366(8) . ?
N2 C6 1.271(8) . ?
N2 C7 1.484(8) . ?
N3 C10 1.273(9) . ?
N3 C9 1.466(8) . ?
N6 C17 1.161(8) . ?
C15 H15 0.9300 . ?
C15 C14 1.390(8) . ?
C1 H1 0.9300 . ?
C1 C2 1.403(9) . ?
C2 C3 1.383(8) . ?
C14 C13 1.384(9) . ?
C5 C6 1.446(9) . ?
C5 C4 1.384(9) . ?
C6 H6 0.9300 . ?
C3 H3 0.9300 . ?
C3 C4 1.371(9) . ?
C10 H10 0.9300 . ?
C10 C11 1.440(10) . ?
C4 H4 0.9300 . ?
C13 H13 0.9300 . ?
C13 C12 1.373(11) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.502(9) . ?
C11 C12 1.374(10) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C8 1.524(10) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C12 H12 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
N5 Fe1 N1 95.4(2) . . ?
N5 Fe1 N4 86.4(2) . . ?
N5 Fe1 N2 89.5(2) . . ?
N1 Fe1 N4 105.1(2) . . ?
N2 Fe1 N1 80.3(2) . . ?
N2 Fe1 N4 173.5(2) . . ?
N3 Fe1 N5 89.4(2) . . ?
N3 Fe1 N1 172.6(2) . . ?
N3 Fe1 N4 80.8(2) . . ?
N3 Fe1 N2 94.1(2) . . ?
N6 Fe1 N5 175.5(2) . . ?
N6 Fe1 N1 86.6(2) . . ?
N6 Fe1 N4 89.2(2) . . ?
N6 Fe1 N2 94.8(2) . . ?
N6 Fe1 N3 89.0(2) . . ?
C16 N5 Fe1 161.3(5) . . ?
C1 N1 Fe1 131.2(4) . . ?
C1 N1 C5 116.8(5) . . ?
C5 N1 Fe1 111.7(4) . . ?
C15 N4 Fe1 132.3(4) . . ?
C15 N4 C11 116.6(5) . . ?
C11 N4 Fe1 111.0(4) . . ?
C6 N2 Fe1 116.8(4) . . ?
C6 N2 C7 116.4(5) . . ?
C7 N2 Fe1 126.7(4) . . ?
C10 N3 Fe1 116.4(5) . . ?
C10 N3 C9 119.3(6) . . ?
C9 N3 Fe1 124.2(4) . . ?
C17 N6 Fe1 173.5(5) . . ?
N5 C16 S1 179.1(6) . . ?
N4 C15 H15 118.6 . . ?
N4 C15 C14 122.9(6) . . ?
C14 C15 H15 118.6 . . ?
N1 C1 H1 118.8 . . ?
N1 C1 C2 122.5(6) . . ?
C2 C1 H1 118.8 . . ?
C1 C2 Br1 118.7(4) . . ?
C3 C2 Br1 121.1(5) . . ?
C3 C2 C1 120.2(6) . . ?
C15 C14 Br2 118.7(5) . . ?
C13 C14 Br2 121.4(5) . . ?
C13 C14 C15 119.9(6) . . ?
N1 C5 C6 113.7(5) . . ?
N1 C5 C4 123.3(6) . . ?
C4 C5 C6 123.0(6) . . ?
N2 C6 C5 117.3(5) . . ?
N2 C6 H6 121.3 . . ?
C5 C6 H6 121.3 . . ?
C2 C3 H3 121.3 . . ?
C4 C3 C2 117.5(6) . . ?
C4 C3 H3 121.3 . . ?
N6 C17 S2 178.3(6) . . ?
N3 C10 H10 121.0 . . ?
N3 C10 C11 117.9(6) . . ?
C11 C10 H10 121.0 . . ?
C5 C4 H4 120.2 . . ?
C3 C4 C5 119.7(6) . . ?
C3 C4 H4 120.2 . . ?
C14 C13 H13 121.2 . . ?
C12 C13 C14 117.5(6) . . ?
C12 C13 H13 121.2 . . ?
N2 C7 H7A 108.7 . . ?
N2 C7 H7B 108.7 . . ?
N2 C7 C8 114.0(5) . . ?
H7A C7 H7B 107.6 . . ?
C8 C7 H7A 108.7 . . ?
C8 C7 H7B 108.7 . . ?
N4 C11 C10 113.7(6) . . ?
N4 C11 C12 123.2(7) . . ?
C12 C11 C10 122.9(6) . . ?
N3 C9 H9A 109.7 . . ?
N3 C9 H9B 109.7 . . ?
N3 C9 C8 109.9(5) . . ?
H9A C9 H9B 108.2 . . ?
C8 C9 H9A 109.7 . . ?
C8 C9 H9B 109.7 . . ?
C7 C8 C9 111.9(6) . . ?
C7 C8 H8A 109.2 . . ?
C7 C8 H8B 109.2 . . ?
C9 C8 H8A 109.2 . . ?
C9 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
C13 C12 C11 119.7(7) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?

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
Br1 C2 C3 C4 179.6(5) . . . . ?
Br2 C14 C13 C12 179.1(6) . . . . ?
Fe1 N1 C1 C2 -174.1(4) . . . . ?
Fe1 N1 C5 C6 -5.7(6) . . . . ?
Fe1 N1 C5 C4 173.6(5) . . . . ?
Fe1 N4 C15 C14 179.0(4) . . . . ?
Fe1 N4 C11 C10 1.3(7) . . . . ?
Fe1 N4 C11 C12 177.7(6) . . . . ?
Fe1 N2 C6 C5 -0.9(8) . . . . ?
Fe1 N2 C7 C8 -13.1(8) . . . . ?
Fe1 N3 C10 C11 -1.0(9) . . . . ?
Fe1 N3 C9 C8 44.6(8) . . . . ?
N1 C1 C2 Br1 -178.6(4) . . . . ?
N1 C1 C2 C3 1.9(9) . . . . ?
N1 C5 C6 N2 4.6(8) . . . . ?
N1 C5 C4 C3 1.8(10) . . . . ?
N4 C15 C14 Br2 -177.1(5) . . . . ?
N4 C15 C14 C13 5.0(10) . . . . ?
N4 C11 C12 C13 2.4(12) . . . . ?
N2 C7 C8 C9 58.2(7) . . . . ?
N3 C10 C11 N4 -0.3(10) . . . . ?
N3 C10 C11 C12 -176.7(7) . . . . ?
N3 C9 C8 C7 -74.9(7) . . . . ?
C15 N4 C11 C10 -177.1(6) . . . . ?
C15 N4 C11 C12 -0.7(10) . . . . ?
C15 C14 C13 C12 -3.1(10) . . . . ?
C1 N1 C5 C6 179.9(5) . . . . ?
C1 N1 C5 C4 -0.8(9) . . . . ?
C1 C2 C3 C4 -0.9(9) . . . . ?
C2 C3 C4 C5 -0.8(10) . . . . ?
C14 C13 C12 C11 -0.4(11) . . . . ?
C5 N1 C1 C2 -1.0(8) . . . . ?
C6 N2 C7 C8 162.2(6) . . . . ?
C6 C5 C4 C3 -179.0(6) . . . . ?
C10 N3 C9 C8 -138.0(7) . . . . ?
C10 C11 C12 C13 178.5(7) . . . . ?
C4 C5 C6 N2 -174.7(6) . . . . ?
C7 N2 C6 C5 -176.7(5) . . . . ?
C11 N4 C15 C14 -3.0(9) . . . . ?
C9 N3 C10 C11 -178.6(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.478
_oxdiff_exptl_absorpt_empirical_full_min 0.428
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Crystallised from methanol reaction solution on standing'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_mgr421
_database_code_depnum_ccdc_archive 'CCDC 2342389'
loop_
_audit_author_name
_audit_author_address
'Matt Robb and Sally Brooker'
;University of Otago 
New Zealand
;
_audit_update_record             
;
2024-03-21 deposited with the CCDC.	2024-06-05 downloaded from the CCDC.
;
_audit_creation_date             2024-01-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            '[Fe(II) (L2thiazole) (NCS)2]'
_chemical_name_systematic        
'iron(II) thiocyanate complex of tetradentate Schiff base ligand'
_chemical_formula_moiety         'C13 H12 Fe N6 S4'
_chemical_formula_sum            'C13 H12 Fe N6 S4'
_chemical_formula_weight         436.38
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHNFeS
_chemical_oxdiff_usercomment     M875
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   8.4981(3)
_cell_length_b                   22.9024(8)
_cell_length_c                   9.2014(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.712(3)
_cell_angle_gamma                90
_cell_volume                     1787.08(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3914
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      72.3410
_cell_measurement_theta_min      5.1310
_shelx_estimated_absorpt_T_max   0.512
_shelx_estimated_absorpt_T_min   0.203
_exptl_absorpt_coefficient_mu    11.213
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.655
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             888
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 1 1 0.0558
2 -1 -1 0.0443
-1 -15 1 0.0886
0 15 -1 0.1100
-2 -2 -6 0.0213
2 4 5 0.0332

_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Crystallised from methanol reaction solution on standing'
_exptl_crystal_size_max          0.209
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.069
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.9997 1.0110 0.9970 -0.0051 -0.3958 -0.0026
1.9997 -1.0110 -0.9970 0.0051 0.3958 0.0026
-0.5833 -14.6022 0.9628 -0.0025 0.0091 1.0000
0.3575 14.6925 -0.8456 0.0014 -0.0538 -0.9986
-1.6331 -1.5824 -5.5430 0.9968 0.0794 -0.0088
1.7202 3.9856 5.3118 -0.9844 -0.0780 -0.1575

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0480
_diffrn_reflns_av_unetI/netI     0.0444
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            13089
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.640
_diffrn_reflns_theta_min         3.860
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3449
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -66.00  33.00   1.00    3.31    --  -41.67  38.00-150.00   99
  2  ω   -114.00 -14.00   1.00    3.31    --  -41.67 -57.00-120.00  100
  3  ω     58.00 129.00   1.00    3.31    --   41.67-178.00 -90.00   71
  4  ω     78.00 177.00   1.00   13.24    --  104.32  45.00 -30.00   99
  5  ω     97.00 178.00   1.00   13.24    --  104.32 125.00  30.00   81
  6  ω     22.00 106.00   1.00   13.24    --  104.32 -95.00  60.00   84
  7  ω     52.00 178.00   1.00   13.24    --  104.32  15.00  90.00  126
  8  ω     97.00 178.00   1.00   13.24    --  104.32 125.00-120.00   81
  9  ω     97.00 178.00   1.00   13.24    --  104.32 125.00 120.00   81
 10  ω   -116.00 -17.00   1.00    3.31    --  -41.67 -38.00 120.00   99
 11  ω   -114.00 -14.00   1.00    3.31    --  -41.67 -57.00  30.00  100
 12  ω     52.00 178.00   1.00   13.24    --  104.32  15.00-120.00  126
 13  ω     32.00 133.00   1.00   13.24    --  104.32 -61.00 120.00  101
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0781255000
_diffrn_orient_matrix_UB_12      -0.0069153000
_diffrn_orient_matrix_UB_13      -0.1548384000
_diffrn_orient_matrix_UB_21      0.1628639000
_diffrn_orient_matrix_UB_22      -0.0110289000
_diffrn_orient_matrix_UB_23      -0.0591565000
_diffrn_orient_matrix_UB_31      -0.0190856000
_diffrn_orient_matrix_UB_32      -0.0659996000
_diffrn_orient_matrix_UB_33      0.0260491000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2719
_reflns_number_total             3479
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.842
_refine_diff_density_min         -0.373
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3479
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0740
_refine_ls_R_factor_gt           0.0517
_refine_ls_restrained_S_all      1.067
_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)+(0.0627P)²+4.1704P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1249
_refine_ls_wR_factor_ref         0.1382
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C7(H7A,H7B), C6(H6A,H6B)
1.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C8(H8), C11(H11), C1(H1), C2(H2), C10(H10)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.37384(7) 0.61458(3) 0.72374(7) 0.02236(19) Uani 1 1 d . . . . .
S4 S 0.08781(13) 0.57432(5) 0.27684(11) 0.0270(3) Uani 1 1 d . . . . .
S1 S 0.82096(14) 0.56230(5) 0.54801(13) 0.0328(3) Uani 1 1 d . . . . .
S2 S 0.11244(14) 0.77724(6) 0.77815(14) 0.0364(3) Uani 1 1 d . . . . .
S3 S 0.75629(14) 0.67482(7) 1.08245(14) 0.0414(3) Uani 1 1 d . . . . .
N2 N 0.4324(4) 0.53255(17) 0.7489(4) 0.0255(8) Uani 1 1 d . . . . .
N1 N 0.5716(4) 0.61562(17) 0.6174(4) 0.0256(8) Uani 1 1 d . . . . .
N3 N 0.1831(4) 0.60890(17) 0.8290(4) 0.0250(8) Uani 1 1 d . . . . .
N6 N 0.2532(4) 0.59713(17) 0.5428(4) 0.0243(8) Uani 1 1 d . . . . .
N4 N 0.3074(4) 0.69792(18) 0.7113(4) 0.0279(8) Uani 1 1 d . . . . .
N5 N 0.5059(4) 0.63512(17) 0.8978(4) 0.0265(8) Uani 1 1 d . . . . .
C13 C 0.1865(5) 0.58809(19) 0.4336(4) 0.0213(9) Uani 1 1 d . . . . .
C4 C 0.5656(5) 0.5180(2) 0.7000(5) 0.0284(10) Uani 1 1 d . . . . .
H4 H 0.607522 0.480642 0.710093 0.034 Uiso 1 1 calc R U . . .
C12 C 0.6084(5) 0.6512(2) 0.9743(5) 0.0268(10) Uani 1 1 d . . . . .
C3 C 0.6443(5) 0.5648(2) 0.6282(5) 0.0263(10) Uani 1 1 d . . . . .
C5 C 0.3414(5) 0.4876(2) 0.8196(5) 0.0300(10) Uani 1 1 d . . . . .
H5A H 0.412523 0.457524 0.858615 0.036 Uiso 1 1 calc R U . . .
H5B H 0.268084 0.469671 0.747838 0.036 Uiso 1 1 calc R U . . .
C7 C 0.1209(5) 0.5549(2) 0.8873(5) 0.0297(10) Uani 1 1 d . . . . .
H7A H 0.053955 0.535950 0.812033 0.036 Uiso 1 1 calc R U . . .
H7B H 0.056338 0.564312 0.967225 0.036 Uiso 1 1 calc R U . . .
C9 C 0.1745(5) 0.7061(2) 0.7771(5) 0.0304(10) Uani 1 1 d . . . . .
C8 C 0.1047(5) 0.6563(2) 0.8419(5) 0.0310(10) Uani 1 1 d . . . . .
H8 H 0.011252 0.658147 0.888940 0.037 Uiso 1 1 calc R U . . .
C6 C 0.2510(5) 0.5126(2) 0.9413(5) 0.0343(11) Uani 1 1 d . . . . .
H6A H 0.323847 0.532836 1.009420 0.041 Uiso 1 1 calc R U . . .
H6B H 0.204174 0.480816 0.993224 0.041 Uiso 1 1 calc R U . . .
C11 C 0.3626(6) 0.7495(2) 0.6624(6) 0.0380(12) Uani 1 1 d . . . . .
H11 H 0.455868 0.752122 0.615187 0.046 Uiso 1 1 calc R U . . .
C1 C 0.6573(6) 0.6547(2) 0.5411(6) 0.0385(12) Uani 1 1 d . . . . .
H1 H 0.623899 0.692798 0.522215 0.046 Uiso 1 1 calc R U . . .
C2 C 0.7936(6) 0.6333(2) 0.4959(6) 0.0409(13) Uani 1 1 d . . . . .
H2 H 0.863741 0.654550 0.443112 0.049 Uiso 1 1 calc R U . . .
C10 C 0.2735(6) 0.7966(2) 0.6867(6) 0.0376(12) Uani 1 1 d . . . . .
H10 H 0.296259 0.834429 0.657897 0.045 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N2 1.953(4) . ?
Fe1 N1 1.998(4) . ?
Fe1 N3 1.946(4) . ?
Fe1 N6 1.939(4) . ?
Fe1 N4 1.991(4) . ?
Fe1 N5 1.953(4) . ?
S4 C13 1.652(4) . ?
S1 C3 1.717(4) . ?
S1 C2 1.708(6) . ?
S2 C9 1.713(5) . ?
S2 C10 1.711(5) . ?
S3 C12 1.643(5) . ?
N2 C4 1.288(6) . ?
N2 C5 1.464(6) . ?
N1 C3 1.319(6) . ?
N1 C1 1.375(6) . ?
N3 C7 1.460(6) . ?
N3 C8 1.283(6) . ?
N6 C13 1.140(6) . ?
N4 C9 1.329(6) . ?
N4 C11 1.359(7) . ?
N5 C12 1.145(6) . ?
C4 H4 0.9300 . ?
C4 C3 1.444(7) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.511(7) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C6 1.529(7) . ?
C9 C8 1.433(7) . ?
C8 H8 0.9300 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C11 H11 0.9300 . ?
C11 C10 1.344(7) . ?
C1 H1 0.9300 . ?
C1 C2 1.348(7) . ?
C2 H2 0.9300 . ?
C10 H10 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Fe1 N1 81.59(15) . . ?
N2 Fe1 N4 176.02(16) . . ?
N3 Fe1 N2 95.20(16) . . ?
N3 Fe1 N1 176.79(17) . . ?
N3 Fe1 N4 81.40(16) . . ?
N3 Fe1 N5 93.49(15) . . ?
N6 Fe1 N2 91.15(15) . . ?
N6 Fe1 N1 89.81(15) . . ?
N6 Fe1 N3 90.14(15) . . ?
N6 Fe1 N4 90.93(16) . . ?
N6 Fe1 N5 175.93(16) . . ?
N4 Fe1 N1 101.81(16) . . ?
N5 Fe1 N2 90.34(16) . . ?
N5 Fe1 N1 86.66(15) . . ?
N5 Fe1 N4 87.81(16) . . ?
C2 S1 C3 89.0(2) . . ?
C10 S2 C9 89.3(2) . . ?
C4 N2 Fe1 115.4(3) . . ?
C4 N2 C5 118.4(4) . . ?
C5 N2 Fe1 126.2(3) . . ?
C3 N1 Fe1 110.9(3) . . ?
C3 N1 C1 110.6(4) . . ?
C1 N1 Fe1 138.4(3) . . ?
C7 N3 Fe1 124.9(3) . . ?
C8 N3 Fe1 116.3(3) . . ?
C8 N3 C7 118.7(4) . . ?
C13 N6 Fe1 177.3(4) . . ?
C9 N4 Fe1 110.8(3) . . ?
C9 N4 C11 110.5(4) . . ?
C11 N4 Fe1 138.6(3) . . ?
C12 N5 Fe1 162.9(4) . . ?
N6 C13 S4 179.1(4) . . ?
N2 C4 H4 122.8 . . ?
N2 C4 C3 114.3(4) . . ?
C3 C4 H4 122.8 . . ?
N5 C12 S3 179.3(5) . . ?
N1 C3 S1 114.5(3) . . ?
N1 C3 C4 117.4(4) . . ?
C4 C3 S1 128.0(4) . . ?
N2 C5 H5A 109.2 . . ?
N2 C5 H5B 109.2 . . ?
N2 C5 C6 111.8(4) . . ?
H5A C5 H5B 107.9 . . ?
C6 C5 H5A 109.2 . . ?
C6 C5 H5B 109.2 . . ?
N3 C7 H7A 109.1 . . ?
N3 C7 H7B 109.1 . . ?
N3 C7 C6 112.7(4) . . ?
H7A C7 H7B 107.8 . . ?
C6 C7 H7A 109.1 . . ?
C6 C7 H7B 109.1 . . ?
N4 C9 S2 114.1(4) . . ?
N4 C9 C8 117.7(4) . . ?
C8 C9 S2 128.3(4) . . ?
N3 C8 C9 113.8(4) . . ?
N3 C8 H8 123.1 . . ?
C9 C8 H8 123.1 . . ?
C5 C6 C7 113.0(4) . . ?
C5 C6 H6A 109.0 . . ?
C5 C6 H6B 109.0 . . ?
C7 C6 H6A 109.0 . . ?
C7 C6 H6B 109.0 . . ?
H6A C6 H6B 107.8 . . ?
N4 C11 H11 122.2 . . ?
C10 C11 N4 115.6(5) . . ?
C10 C11 H11 122.2 . . ?
N1 C1 H1 122.7 . . ?
C2 C1 N1 114.5(5) . . ?
C2 C1 H1 122.7 . . ?
S1 C2 H2 124.3 . . ?
C1 C2 S1 111.3(4) . . ?
C1 C2 H2 124.3 . . ?
S2 C10 H10 124.7 . . ?
C11 C10 S2 110.6(4) . . ?
C11 C10 H10 124.7 . . ?

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 C4 C3 -3.0(5) . . . . ?
Fe1 N2 C5 C6 -32.2(5) . . . . ?
Fe1 N1 C3 S1 -176.9(2) . . . . ?
Fe1 N1 C3 C4 5.1(5) . . . . ?
Fe1 N1 C1 C2 176.2(4) . . . . ?
Fe1 N3 C7 C6 34.4(5) . . . . ?
Fe1 N3 C8 C9 -0.9(5) . . . . ?
Fe1 N4 C9 S2 177.6(2) . . . . ?
Fe1 N4 C9 C8 -0.2(5) . . . . ?
Fe1 N4 C11 C10 -176.5(4) . . . . ?
S2 C9 C8 N3 -176.6(3) . . . . ?
N2 C4 C3 S1 -179.2(3) . . . . ?
N2 C4 C3 N1 -1.6(6) . . . . ?
N2 C5 C6 C7 66.3(5) . . . . ?
N1 C1 C2 S1 -0.1(7) . . . . ?
N3 C7 C6 C5 -68.2(5) . . . . ?
N4 C9 C8 N3 0.8(6) . . . . ?
N4 C11 C10 S2 1.0(6) . . . . ?
C4 N2 C5 C6 146.4(4) . . . . ?
C3 S1 C2 C1 0.4(5) . . . . ?
C3 N1 C1 C2 -0.4(7) . . . . ?
C5 N2 C4 C3 178.2(4) . . . . ?
C7 N3 C8 C9 -178.3(4) . . . . ?
C9 S2 C10 C11 -0.4(4) . . . . ?
C9 N4 C11 C10 -1.2(7) . . . . ?
C8 N3 C7 C6 -148.5(4) . . . . ?
C11 N4 C9 S2 0.9(5) . . . . ?
C11 N4 C9 C8 -176.9(4) . . . . ?
C1 N1 C3 S1 0.7(5) . . . . ?
C1 N1 C3 C4 -177.3(4) . . . . ?
C2 S1 C3 N1 -0.6(4) . . . . ?
C2 S1 C3 C4 177.1(5) . . . . ?
C10 S2 C9 N4 -0.3(4) . . . . ?
C10 S2 C9 C8 177.2(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.278
_oxdiff_exptl_absorpt_empirical_full_min 0.690
####################################################################### 
# 
# 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_mgr464
_database_code_depnum_ccdc_archive 'CCDC 2342390'
loop_
_audit_author_name
_audit_author_address
'Matt Robb and Sally Brooker'
;University of Otago 
New Zealand
;
_audit_update_record             
;
2024-03-21 deposited with the CCDC.	2024-06-05 downloaded from the CCDC.
;
_audit_creation_date             2024-03-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            '[Fe(II) (LBrpyridine) (NCS)2]'
_chemical_name_systematic        
'iron(II) thiocyanate complex of tetradentate Schiff base ligand'
_chemical_formula_moiety         'C17 H14 Br2 Fe N6 S2'
_chemical_formula_sum            'C17 H14 Br2 Fe N6 S2'
_chemical_formula_weight         582.13
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHNBrFeS
_chemical_oxdiff_usercomment     M1016
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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                   8.6122(2)
_cell_length_b                   24.3739(4)
_cell_length_c                   10.6495(2)
_cell_angle_alpha                90
_cell_angle_beta                 111.055(3)
_cell_angle_gamma                90
_cell_volume                     2086.22(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9492
_cell_measurement_temperature    99.9(3)
_cell_measurement_theta_max      74.5450
_cell_measurement_theta_min      3.5660
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    12.293
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.667
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.853
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       'rect. Prism'
_exptl_crystal_F_000             1144
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 14 3 0.0290
0 -14 -3 0.0174
6 -1 -3 0.0916
-6 0 2 0.0882
0 -6 6 0.0247
4 9 1 0.0823
0 7 -6 0.0131

_exptl_crystal_size_max          0.184
_exptl_crystal_size_mid          0.056
_exptl_crystal_size_min          0.043
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.4877 14.1929 2.5824 -0.4350 0.5115 -0.7410
0.1074 -14.2524 -2.8494 0.4839 -0.5684 0.6654
5.5875 -0.5682 -2.5088 0.4597 -0.5341 -0.7095
-5.5896 0.3737 2.4715 -0.4533 0.5267 0.7191
0.2570 -6.1028 5.8278 0.7578 0.6481 -0.0752
4.0976 9.1127 0.5232 0.0558 0.0441 -0.9975
0.0166 6.7619 -5.8368 -0.7598 -0.6501 0.0087

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0437
_diffrn_reflns_av_unetI/netI     0.0320
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            15957
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.647
_diffrn_reflns_theta_min         3.627
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.9(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1725
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -122.00  -1.00   1.00    1.00    --  -42.04 -19.00  60.00  121
  2  ω     61.00 131.00   1.00    1.00    --   42.04 178.00   0.00   70
  3  ω     61.00 131.00   1.00    1.00    --   42.04 178.00  60.00   70
  4  ω     35.00 134.00   1.00    3.45    --  108.46 -45.00  90.00   99
  5  ω    103.00 178.00   1.00    3.45    --  108.46  77.00 120.00   75
  6  ω     37.00 112.00   1.00    3.45    --  108.46-125.00 150.00   75
  7  ω    103.00 178.00   1.00    3.45    --  108.46  77.00 150.00   75
  8  ω    103.00 178.00   1.00    3.45    --  108.46  77.00-150.00   75
  9  ω    103.00 178.00   1.00    3.45    --  108.46  77.00   0.00   75
 10  ω     26.00 107.00   1.00    3.45    --  108.46 -95.00  30.00   81
 11  ω     97.00 178.00   1.00    3.45    --  108.46 125.00  60.00   81
 12  ω   -114.00 -14.00   1.00    1.00    --  -42.04 -57.00 -60.00  100
 13  ω   -114.00 -14.00   1.00    1.00    --  -42.04 -57.00  30.00  100
 14  ω   -114.00 -14.00   1.00    1.00    --  -42.04 -57.00-150.00  100
 15  ω     80.00 169.00   1.00    3.45    --  108.46  30.00 -60.00   89
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1109659000
_diffrn_orient_matrix_UB_12      -0.0480692000
_diffrn_orient_matrix_UB_13      0.0748012000
_diffrn_orient_matrix_UB_21      -0.0368695000
_diffrn_orient_matrix_UB_22      0.0140919000
_diffrn_orient_matrix_UB_23      0.1275993000
_diffrn_orient_matrix_UB_31      -0.1518033000
_diffrn_orient_matrix_UB_32      -0.0385258000
_diffrn_orient_matrix_UB_33      -0.0465532000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3927
_reflns_number_total             4209
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.709
_refine_diff_density_min         -0.560
_refine_diff_density_rms         0.110
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         4209
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0352
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0556P)²+1.9894P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0913
_refine_ls_wR_factor_ref         0.0937
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C7(H7A,H7B), C9(H9A,H9B)
2.b Aromatic/amide H refined with riding coordinates:
 C15(H15), C1(H1), C10(H10), C13(H13), C6(H6), C4(H4), C3(H3), C12(H12)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br2 Br 0.71590(4) 0.55978(2) 0.09432(3) 0.01807(10) Uani 1 1 d . . . . .
Br1 Br 0.22622(4) 0.69263(2) 0.26854(3) 0.02157(11) Uani 1 1 d . . . . .
Fe1 Fe 0.88025(6) 0.62899(2) 0.66790(5) 0.01156(12) Uani 1 1 d . . . . .
S2 S 1.07248(11) 0.80684(3) 0.61987(9) 0.02244(18) Uani 1 1 d . . . . .
S1 S 0.55745(11) 0.48766(4) 0.74347(11) 0.0307(2) Uani 1 1 d . . . . .
N4 N 0.9142(3) 0.59673(9) 0.4996(3) 0.0127(5) Uani 1 1 d . . . . .
N1 N 0.6453(3) 0.66129(10) 0.5968(3) 0.0127(5) Uani 1 1 d . . . . .
N6 N 0.9696(3) 0.69947(10) 0.6443(3) 0.0151(5) Uani 1 1 d . . . . .
N3 N 1.1051(3) 0.59933(10) 0.7531(3) 0.0151(5) Uani 1 1 d . . . . .
N2 N 0.8634(3) 0.65240(10) 0.8362(3) 0.0145(5) Uani 1 1 d . . . . .
N5 N 0.7714(3) 0.56166(10) 0.6870(3) 0.0156(5) Uani 1 1 d . . . . .
C15 C 0.8124(4) 0.59138(11) 0.3713(3) 0.0144(6) Uani 1 1 d . . . . .
H15 H 0.702601 0.603042 0.346664 0.017 Uiso 1 1 calc R U . . .
C1 C 0.5388(4) 0.66970(11) 0.4720(3) 0.0152(6) Uani 1 1 d . . . . .
H1 H 0.574695 0.665217 0.400078 0.018 Uiso 1 1 calc R U . . .
C14 C 0.8660(4) 0.56881(12) 0.2732(3) 0.0155(6) Uani 1 1 d . . . . .
C11 C 1.0727(4) 0.57680(12) 0.5318(3) 0.0161(6) Uani 1 1 d . . . . .
C10 C 1.1715(4) 0.57843(12) 0.6740(3) 0.0170(6) Uani 1 1 d . . . . .
H10 H 1.279539 0.564781 0.706878 0.020 Uiso 1 1 calc R U . . .
C2 C 0.3756(4) 0.68501(12) 0.4474(3) 0.0162(6) Uani 1 1 d . . . . .
C13 C 1.0279(4) 0.55119(13) 0.3057(3) 0.0198(6) Uani 1 1 d . . . . .
H13 H 1.065692 0.537463 0.240304 0.024 Uiso 1 1 calc R U . . .
C6 C 0.7191(4) 0.66662(12) 0.8321(3) 0.0175(6) Uani 1 1 d . . . . .
H6 H 0.697107 0.673576 0.909963 0.021 Uiso 1 1 calc R U . . .
C17 C 1.0107(4) 0.74430(12) 0.6349(3) 0.0153(6) Uani 1 1 d . . . . .
C16 C 0.6798(4) 0.53143(12) 0.7089(3) 0.0169(6) Uani 1 1 d . . . . .
C4 C 0.4303(4) 0.68743(13) 0.6808(3) 0.0206(7) Uani 1 1 d . . . . .
H4 H 0.398337 0.694020 0.754075 0.025 Uiso 1 1 calc R U . . .
C5 C 0.5917(4) 0.67135(12) 0.7000(3) 0.0164(6) Uani 1 1 d . . . . .
C8 C 1.1030(4) 0.59929(13) 0.9846(3) 0.0210(7) Uani 1 1 d . . . . .
H8A H 1.175164 0.595607 1.078124 0.025 Uiso 1 1 calc R U . . .
H8B H 1.030521 0.567479 0.960861 0.025 Uiso 1 1 calc R U . . .
C3 C 0.3180(4) 0.69350(13) 0.5512(4) 0.0197(6) Uani 1 1 d . . . . .
H3 H 0.207761 0.702943 0.534412 0.024 Uiso 1 1 calc R U . . .
C7 C 0.9981(4) 0.65100(13) 0.9678(3) 0.0192(6) Uani 1 1 d . . . . .
H7A H 0.951175 0.652386 1.038022 0.023 Uiso 1 1 calc R U . . .
H7B H 1.068356 0.682994 0.977267 0.023 Uiso 1 1 calc R U . . .
C12 C 1.1322(4) 0.55468(13) 0.4391(3) 0.0195(6) Uani 1 1 d . . . . .
H12 H 1.241373 0.542212 0.465751 0.023 Uiso 1 1 calc R U . . .
C9 C 1.2077(4) 0.60112(13) 0.8968(3) 0.0204(6) Uani 1 1 d . . . . .
H9A H 1.273468 0.634488 0.915694 0.024 Uiso 1 1 calc R U . . .
H9B H 1.283772 0.570221 0.918672 0.024 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br2 C14 1.892(3) . ?
Br1 C2 1.886(3) . ?
Fe1 N4 2.072(2) . ?
Fe1 N1 2.046(3) . ?
Fe1 N6 1.935(3) . ?
Fe1 N3 1.958(3) . ?
Fe1 N2 1.935(3) . ?
Fe1 N5 1.937(3) . ?
S2 C17 1.641(3) . ?
S1 C16 1.632(3) . ?
N4 C15 1.338(4) . ?
N4 C11 1.371(4) . ?
N1 C1 1.331(4) . ?
N1 C5 1.359(4) . ?
N6 C17 1.164(4) . ?
N3 C10 1.282(4) . ?
N3 C9 1.467(4) . ?
N2 C6 1.276(4) . ?
N2 C7 1.463(4) . ?
N5 C16 1.163(4) . ?
C15 H15 0.9300 . ?
C15 C14 1.398(4) . ?
C1 H1 0.9300 . ?
C1 C2 1.385(4) . ?
C14 C13 1.379(4) . ?
C11 C10 1.446(4) . ?
C11 C12 1.376(4) . ?
C10 H10 0.9300 . ?
C2 C3 1.380(4) . ?
C13 H13 0.9300 . ?
C13 C12 1.384(5) . ?
C6 H6 0.9300 . ?
C6 C5 1.445(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.386(4) . ?
C4 C3 1.380(5) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C7 1.523(4) . ?
C8 C9 1.516(5) . ?
C3 H3 0.9300 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C12 H12 0.9300 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?

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 N4 104.70(10) . . ?
N6 Fe1 N4 92.21(10) . . ?
N6 Fe1 N1 89.82(10) . . ?
N6 Fe1 N3 90.85(11) . . ?
N6 Fe1 N2 91.37(10) . . ?
N6 Fe1 N5 174.83(11) . . ?
N3 Fe1 N4 80.66(11) . . ?
N3 Fe1 N1 174.58(11) . . ?
N2 Fe1 N4 173.63(10) . . ?
N2 Fe1 N1 80.57(10) . . ?
N2 Fe1 N3 94.03(11) . . ?
N2 Fe1 N5 87.26(11) . . ?
N5 Fe1 N4 89.62(10) . . ?
N5 Fe1 N1 85.04(10) . . ?
N5 Fe1 N3 94.23(11) . . ?
C15 N4 Fe1 132.5(2) . . ?
C15 N4 C11 116.7(2) . . ?
C11 N4 Fe1 110.8(2) . . ?
C1 N1 Fe1 131.6(2) . . ?
C1 N1 C5 117.8(3) . . ?
C5 N1 Fe1 110.4(2) . . ?
C17 N6 Fe1 172.7(2) . . ?
C10 N3 Fe1 116.3(2) . . ?
C10 N3 C9 117.0(3) . . ?
C9 N3 Fe1 126.7(2) . . ?
C6 N2 Fe1 116.4(2) . . ?
C6 N2 C7 117.8(3) . . ?
C7 N2 Fe1 125.6(2) . . ?
C16 N5 Fe1 161.3(2) . . ?
N4 C15 H15 119.0 . . ?
N4 C15 C14 122.0(3) . . ?
C14 C15 H15 119.0 . . ?
N1 C1 H1 119.4 . . ?
N1 C1 C2 121.2(3) . . ?
C2 C1 H1 119.4 . . ?
C15 C14 Br2 120.6(2) . . ?
C13 C14 Br2 118.7(2) . . ?
C13 C14 C15 120.7(3) . . ?
N4 C11 C10 114.3(3) . . ?
N4 C11 C12 123.6(3) . . ?
C12 C11 C10 122.1(3) . . ?
N3 C10 C11 117.7(3) . . ?
N3 C10 H10 121.1 . . ?
C11 C10 H10 121.1 . . ?
C1 C2 Br1 119.7(2) . . ?
C3 C2 Br1 118.9(2) . . ?
C3 C2 C1 121.4(3) . . ?
C14 C13 H13 121.2 . . ?
C14 C13 C12 117.6(3) . . ?
C12 C13 H13 121.2 . . ?
N2 C6 H6 121.8 . . ?
N2 C6 C5 116.4(3) . . ?
C5 C6 H6 121.8 . . ?
N6 C17 S2 178.4(3) . . ?
N5 C16 S1 177.8(3) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 H4 120.6 . . ?
C3 C4 C5 118.9(3) . . ?
N1 C5 C6 114.4(3) . . ?
N1 C5 C4 123.1(3) . . ?
C4 C5 C6 122.4(3) . . ?
H8A C8 H8B 108.0 . . ?
C7 C8 H8A 109.4 . . ?
C7 C8 H8B 109.4 . . ?
C9 C8 H8A 109.4 . . ?
C9 C8 H8B 109.4 . . ?
C9 C8 C7 111.2(3) . . ?
C2 C3 H3 121.3 . . ?
C4 C3 C2 117.4(3) . . ?
C4 C3 H3 121.3 . . ?
N2 C7 C8 111.4(3) . . ?
N2 C7 H7A 109.4 . . ?
N2 C7 H7B 109.4 . . ?
C8 C7 H7A 109.4 . . ?
C8 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
C11 C12 C13 119.3(3) . . ?
C11 C12 H12 120.4 . . ?
C13 C12 H12 120.4 . . ?
N3 C9 C8 111.9(3) . . ?
N3 C9 H9A 109.2 . . ?
N3 C9 H9B 109.2 . . ?
C8 C9 H9A 109.2 . . ?
C8 C9 H9B 109.2 . . ?
H9A C9 H9B 107.9 . . ?

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
Br2 C14 C13 C12 -175.5(2) . . . . ?
Br1 C2 C3 C4 179.8(2) . . . . ?
Fe1 N4 C15 C14 178.6(2) . . . . ?
Fe1 N4 C11 C10 5.2(3) . . . . ?
Fe1 N4 C11 C12 -177.7(2) . . . . ?
Fe1 N1 C1 C2 170.5(2) . . . . ?
Fe1 N1 C5 C6 10.5(3) . . . . ?
Fe1 N1 C5 C4 -172.5(2) . . . . ?
Fe1 N3 C10 C11 -2.4(4) . . . . ?
Fe1 N3 C9 C8 31.4(4) . . . . ?
Fe1 N2 C6 C5 -8.9(4) . . . . ?
Fe1 N2 C7 C8 -39.3(4) . . . . ?
N4 C15 C14 Br2 177.9(2) . . . . ?
N4 C15 C14 C13 -0.2(5) . . . . ?
N4 C11 C10 N3 -2.1(4) . . . . ?
N4 C11 C12 C13 -1.0(5) . . . . ?
N1 C1 C2 Br1 -176.6(2) . . . . ?
N1 C1 C2 C3 1.7(5) . . . . ?
N2 C6 C5 N1 -1.8(4) . . . . ?
N2 C6 C5 C4 -178.8(3) . . . . ?
C15 N4 C11 C10 -173.8(2) . . . . ?
C15 N4 C11 C12 3.3(4) . . . . ?
C15 C14 C13 C12 2.6(5) . . . . ?
C1 N1 C5 C6 -174.0(3) . . . . ?
C1 N1 C5 C4 3.0(4) . . . . ?
C1 C2 C3 C4 1.5(5) . . . . ?
C14 C13 C12 C11 -2.0(5) . . . . ?
C11 N4 C15 C14 -2.7(4) . . . . ?
C10 N3 C9 C8 -152.0(3) . . . . ?
C10 C11 C12 C13 175.9(3) . . . . ?
C6 N2 C7 C8 135.5(3) . . . . ?
C5 N1 C1 C2 -3.8(4) . . . . ?
C5 C4 C3 C2 -2.3(5) . . . . ?
C3 C4 C5 N1 0.2(5) . . . . ?
C3 C4 C5 C6 176.9(3) . . . . ?
C7 N2 C6 C5 175.8(3) . . . . ?
C7 C8 C9 N3 -66.6(3) . . . . ?
C12 C11 C10 N3 -179.3(3) . . . . ?
C9 N3 C10 C11 -179.4(3) . . . . ?
C9 C8 C7 N2 71.1(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.231
_oxdiff_exptl_absorpt_empirical_full_min 0.695
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Crystallised from methanol reaction solution on standing'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_mgr412
_database_code_depnum_ccdc_archive 'CCDC 2342388'
loop_
_audit_author_name
_audit_author_address
'Matt Robb and Sally Brooker'
;University of Otago 
New Zealand
;
_audit_update_record             
;
2024-03-21 deposited with the CCDC.	2024-06-05 downloaded from the CCDC.
;
_audit_creation_date             2024-03-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            '[Fe(II) (L4oxazole) (NCS)2]'
_chemical_name_systematic        
'iron(II) thiocyanate complex of tetradentate Schiff base ligand'
_chemical_formula_moiety         'C13 H12 Fe N6 O2 S2'
_chemical_formula_sum            'C13 H12 Fe N6 O2 S2'
_chemical_formula_weight         404.26
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHNOSFe
_chemical_oxdiff_usercomment     M852
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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                   8.07340(10)
_cell_length_b                   8.1467(2)
_cell_length_c                   25.2676(5)
_cell_angle_alpha                90
_cell_angle_beta                 94.860(2)
_cell_angle_gamma                90
_cell_volume                     1655.91(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5725
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      72.2370
_cell_measurement_theta_min      5.5940
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    9.847
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.210
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             824
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 2 14 0.2025
4 1 -9 0.1151
1 -1 -16 0.0821
-4 -1 12 0.1012
0 -5 -9 0.0574
-1 5 4 0.0650
2 -5 -2 0.0470

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Crystallised from methanol reaction solution on standing'
_exptl_crystal_size_max          0.586
_exptl_crystal_size_mid          0.247
_exptl_crystal_size_min          0.117
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.8251 2.2001 14.4326 -0.0509 -0.0621 0.9968
4.4287 1.4743 -8.6152 0.6062 0.7912 -0.0801
0.8808 -1.3936 -15.7635 0.2641 0.3409 -0.9022
-3.8377 -0.7459 11.8941 -0.5706 -0.7435 0.3488
0.4048 -4.5142 -8.5392 0.4696 -0.3620 -0.8053
-1.2439 4.9877 4.1280 -0.6559 0.5039 0.5620
1.6334 -5.0074 -1.6691 0.7246 -0.5535 -0.4107

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0534
_diffrn_reflns_av_unetI/netI     0.0417
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            12392
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.682
_diffrn_reflns_theta_min         3.511
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3449
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -126.00 -37.00   1.00    1.00    --  -42.04 178.00 -90.00   89
  2  ω   -130.00 -39.00   1.00    1.00    --  -42.04-178.00 -30.00   91
  3  ω   -114.00 -14.00   1.00    1.00    --  -42.04 -57.00-120.00  100
  4  ω     32.00 133.00   1.00    3.05    --  104.32 -61.00-120.00  101
  5  ω    103.00 178.00   1.00    3.05    --  104.32  77.00 120.00   75
  6  ω    103.00 178.00   1.00    3.05    --  104.32  77.00-120.00   75
  7  ω     78.00 177.00   1.00    3.05    --  104.32  45.00  30.00   99
  8  ω     97.00 178.00   1.00    3.05    --  104.32 125.00 -60.00   81
  9  ω     97.00 178.00   1.00    3.05    --  104.32 125.00   0.00   81
 10  ω    103.00 178.00   1.00    3.05    --  104.32  77.00  90.00   75
 11  ω   -114.00 -14.00   1.00    1.00    --  -42.04 -57.00   0.00  100
 12  ω   -126.00 -37.00   1.00    1.00    --  -42.04 178.00  90.00   89
 13  ω   -114.00 -14.00   1.00    1.00    --  -42.04 -57.00 120.00  100
 14  ω     75.00 141.00   1.00    3.05    --  104.32  61.00 -60.00   66
 15  ω    103.00 178.00   1.00    3.05    --  104.32  77.00-180.00   75
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1680361000
_diffrn_orient_matrix_UB_12      -0.0900839000
_diffrn_orient_matrix_UB_13      0.0005975000
_diffrn_orient_matrix_UB_21      0.0716711000
_diffrn_orient_matrix_UB_22      0.1440337000
_diffrn_orient_matrix_UB_23      -0.0303526000
_diffrn_orient_matrix_UB_31      0.0575665000
_diffrn_orient_matrix_UB_32      0.0830861000
_diffrn_orient_matrix_UB_33      0.0531077000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2809
_reflns_number_total             3235
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.428
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     221
_refine_ls_number_reflns         3235
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0377
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0564P)²+0.3520P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0948
_refine_ls_wR_factor_ref         0.1005
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
2. Restrained distances
 C5-C14 \\sim C7-C14 \\sim C6-C5 \\sim C7-C6
 with sigma of 0.02
3. Others
 Fixed Sof: H7AA(0.85) H7AB(0.85) H7BC(0.15) H7BD(0.15) H5AA(0.85) H5AB(0.85)
 H5BC(0.15) H5BD(0.15) C6(0.85) H6A(0.85) H6B(0.85) C14(0.15) H14A(0.15)
 H14B(0.15)
4.a Secondary CH2 refined with riding coordinates:
 C7(H7AA,H7AB), C7(H7BC,H7BD), C5(H5AA,H5AB), C5(H5BC,H5BD), C6(H6A,H6B),
 C14(H14A,H14B)
4.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C10(H10), C4(H4), C11(H11), C2(H2), C1(H1)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.55313(4) 0.57718(5) 0.62473(2) 0.02333(13) Uani 1 1 d . . . . .
S1 S 0.70765(8) 0.89801(9) 0.47344(3) 0.03272(18) Uani 1 1 d . . . . .
S2 S 0.23015(8) 0.22027(9) 0.72836(3) 0.03310(18) Uani 1 1 d . . . . .
O2 O 0.0561(2) 0.6389(2) 0.53640(8) 0.0324(4) Uani 1 1 d . . . . .
O1 O 0.8654(2) 0.1593(3) 0.57427(8) 0.0369(5) Uani 1 1 d . . . . .
N3 N 0.4690(2) 0.8148(3) 0.65262(8) 0.0242(4) Uani 1 1 d . . . . .
N4 N 0.2991(3) 0.6059(3) 0.58263(9) 0.0257(5) Uani 1 1 d . . . . .
N1 N 0.7071(3) 0.3599(3) 0.60100(9) 0.0271(5) Uani 1 1 d . . . . .
N2 N 0.7943(3) 0.6153(3) 0.66908(9) 0.0293(5) Uani 1 1 d . . . . .
N5 N 0.6387(3) 0.6992(3) 0.55870(9) 0.0297(5) Uani 1 1 d . . . . .
N6 N 0.4436(3) 0.4315(3) 0.67993(10) 0.0320(5) Uani 1 1 d . . . . .
C9 C 0.2293(3) 0.7541(3) 0.59758(11) 0.0250(5) Uani 1 1 d . . . . .
C3 C 0.8697(3) 0.3779(3) 0.62515(11) 0.0286(6) Uani 1 1 d . . . . .
C12 C 0.6653(3) 0.7827(3) 0.52335(11) 0.0251(5) Uani 1 1 d . . . . .
C13 C 0.3534(3) 0.3447(3) 0.69953(10) 0.0267(6) Uani 1 1 d . . . . .
C8 C 0.3237(3) 0.8596(3) 0.63515(11) 0.0280(6) Uani 1 1 d . . . . .
H8 H 0.279074 0.957795 0.646223 0.034 Uiso 1 1 calc R U . . .
C10 C 0.0814(3) 0.7728(3) 0.56899(12) 0.0304(6) Uani 1 1 d . . . . .
H10 H 0.009276 0.861168 0.571043 0.036 Uiso 1 1 calc R U . . .
C4 C 0.9091(3) 0.5148(3) 0.66040(11) 0.0296(6) Uani 1 1 d . . . . .
H4 H 1.016249 0.528897 0.676364 0.036 Uiso 1 1 calc R U . . .
C11 C 0.1929(3) 0.5449(4) 0.54715(12) 0.0309(6) Uani 1 1 d . . . . .
H11 H 0.208763 0.445145 0.530403 0.037 Uiso 1 1 calc R U . . .
C2 C 0.9635(3) 0.2555(4) 0.60830(12) 0.0350(6) Uani 1 1 d . . . . .
H2 H 1.075864 0.239067 0.618123 0.042 Uiso 1 1 calc R U . . .
C1 C 0.7127(3) 0.2298(3) 0.57193(12) 0.0307(6) Uani 1 1 d . . . . .
H1 H 0.620982 0.188468 0.551418 0.037 Uiso 1 1 calc R U . . .
C7 C 0.5668(3) 0.9252(3) 0.68906(12) 0.0326(6) Uani 1 1 d D . . . .
H7AA H 0.544518 0.899381 0.725266 0.039 Uiso 0.85 1 calc R U P A 1
H7AB H 0.531553 1.037397 0.681884 0.039 Uiso 0.85 1 calc R U P A 1
H7BC H 0.491549 0.980265 0.711213 0.039 Uiso 0.15 1 calc R U P B 2
H7BD H 0.616970 1.008644 0.668204 0.039 Uiso 0.15 1 calc R U P B 2
C5 C 0.8359(4) 0.7566(4) 0.70380(13) 0.0400(7) Uani 1 1 d D . . . .
H5AA H 0.955332 0.772643 0.706684 0.048 Uiso 0.85 1 calc R U P C 1
H5AB H 0.803025 0.732802 0.739048 0.048 Uiso 0.85 1 calc R U P C 1
H5BC H 0.907626 0.718196 0.733999 0.048 Uiso 0.15 1 calc R U P D 2
H5BD H 0.899982 0.833307 0.684435 0.048 Uiso 0.15 1 calc R U P D 2
C6 C 0.7528(4) 0.9120(4) 0.68404(13) 0.0280(7) Uani 0.85 1 d D . P E 1
H6A H 0.771745 0.924936 0.646875 0.034 Uiso 0.85 1 calc R U P E 1
H6B H 0.806931 1.003251 0.703158 0.034 Uiso 0.85 1 calc R U P E 1
C14 C 0.699(2) 0.846(3) 0.7239(8) 0.053(6) Uiso 0.15 1 d D . P E 2
H14A H 0.748517 0.931252 0.746983 0.064 Uiso 0.15 1 calc R U P E 2
H14B H 0.644607 0.770484 0.746486 0.064 Uiso 0.15 1 calc R U P E 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N3 2.188(2) . ?
Fe1 N4 2.241(2) . ?
Fe1 N1 2.272(2) . ?
Fe1 N2 2.185(2) . ?
Fe1 N5 2.108(2) . ?
Fe1 N6 2.084(2) . ?
S1 C12 1.632(3) . ?
S2 C13 1.634(3) . ?
O2 C10 1.372(3) . ?
O2 C11 1.353(3) . ?
O1 C2 1.366(4) . ?
O1 C1 1.357(3) . ?
N3 C8 1.271(3) . ?
N3 C7 1.468(3) . ?
N4 C9 1.397(3) . ?
N4 C11 1.287(4) . ?
N1 C3 1.408(3) . ?
N1 C1 1.293(4) . ?
N2 C4 1.270(4) . ?
N2 C5 1.469(4) . ?
N5 C12 1.157(4) . ?
N6 C13 1.156(4) . ?
C9 C8 1.449(4) . ?
C9 C10 1.351(4) . ?
C3 C4 1.446(4) . ?
C3 C2 1.343(4) . ?
C8 H8 0.9300 . ?
C10 H10 0.9300 . ?
C4 H4 0.9300 . ?
C11 H11 0.9300 . ?
C2 H2 0.9300 . ?
C1 H1 0.9300 . ?
C7 H7AA 0.9700 . ?
C7 H7AB 0.9700 . ?
C7 H7BC 0.9700 . ?
C7 H7BD 0.9700 . ?
C7 C6 1.522(4) . ?
C7 C14 1.475(13) . ?
C5 H5AA 0.9700 . ?
C5 H5AB 0.9700 . ?
C5 H5BC 0.9700 . ?
C5 H5BD 0.9700 . ?
C5 C6 1.499(4) . ?
C5 C14 1.449(13) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Fe1 N4 76.34(8) . . ?
N3 Fe1 N1 165.00(8) . . ?
N4 Fe1 N1 117.07(8) . . ?
N2 Fe1 N3 89.80(8) . . ?
N2 Fe1 N4 165.58(9) . . ?
N2 Fe1 N1 76.26(8) . . ?
N5 Fe1 N3 88.22(8) . . ?
N5 Fe1 N4 85.60(8) . . ?
N5 Fe1 N1 86.29(8) . . ?
N5 Fe1 N2 90.06(9) . . ?
N6 Fe1 N3 97.32(9) . . ?
N6 Fe1 N4 87.36(9) . . ?
N6 Fe1 N1 90.32(9) . . ?
N6 Fe1 N2 98.51(9) . . ?
N6 Fe1 N5 169.77(10) . . ?
C11 O2 C10 104.6(2) . . ?
C1 O1 C2 105.1(2) . . ?
C8 N3 Fe1 116.40(18) . . ?
C8 N3 C7 118.3(2) . . ?
C7 N3 Fe1 125.35(16) . . ?
C9 N4 Fe1 109.60(16) . . ?
C11 N4 Fe1 145.02(18) . . ?
C11 N4 C9 105.2(2) . . ?
C3 N1 Fe1 108.39(17) . . ?
C1 N1 Fe1 146.62(18) . . ?
C1 N1 C3 104.8(2) . . ?
C4 N2 Fe1 116.83(19) . . ?
C4 N2 C5 118.4(2) . . ?
C5 N2 Fe1 124.48(17) . . ?
C12 N5 Fe1 169.3(2) . . ?
C13 N6 Fe1 162.4(2) . . ?
N4 C9 C8 119.2(2) . . ?
C10 C9 N4 108.1(2) . . ?
C10 C9 C8 132.5(2) . . ?
N1 C3 C4 119.7(2) . . ?
C2 C3 N1 108.4(2) . . ?
C2 C3 C4 131.9(2) . . ?
N5 C12 S1 178.4(2) . . ?
N6 C13 S2 178.4(3) . . ?
N3 C8 C9 118.4(2) . . ?
N3 C8 H8 120.8 . . ?
C9 C8 H8 120.8 . . ?
O2 C10 H10 125.9 . . ?
C9 C10 O2 108.1(2) . . ?
C9 C10 H10 125.9 . . ?
N2 C4 C3 118.6(2) . . ?
N2 C4 H4 120.7 . . ?
C3 C4 H4 120.7 . . ?
O2 C11 H11 123.0 . . ?
N4 C11 O2 113.9(2) . . ?
N4 C11 H11 123.0 . . ?
O1 C2 H2 125.9 . . ?
C3 C2 O1 108.3(2) . . ?
C3 C2 H2 125.9 . . ?
O1 C1 H1 123.3 . . ?
N1 C1 O1 113.4(2) . . ?
N1 C1 H1 123.3 . . ?
N3 C7 H7AA 109.0 . . ?
N3 C7 H7AB 109.0 . . ?
N3 C7 H7BC 108.4 . . ?
N3 C7 H7BD 108.4 . . ?
N3 C7 C6 112.7(2) . . ?
N3 C7 C14 115.5(10) . . ?
H7AA C7 H7AB 107.8 . . ?
H7BC C7 H7BD 107.5 . . ?
C6 C7 H7AA 109.0 . . ?
C6 C7 H7AB 109.0 . . ?
C14 C7 H7BC 108.4 . . ?
C14 C7 H7BD 108.4 . . ?
N2 C5 H5AA 109.0 . . ?
N2 C5 H5AB 109.0 . . ?
N2 C5 H5BC 107.9 . . ?
N2 C5 H5BD 107.9 . . ?
N2 C5 C6 113.0(2) . . ?
H5AA C5 H5AB 107.8 . . ?
H5BC C5 H5BD 107.2 . . ?
C6 C5 H5AA 109.0 . . ?
C6 C5 H5AB 109.0 . . ?
C14 C5 N2 117.5(10) . . ?
C14 C5 H5BC 107.9 . . ?
C14 C5 H5BD 107.9 . . ?
C7 C6 H6A 108.1 . . ?
C7 C6 H6B 108.1 . . ?
C5 C6 C7 116.7(3) . . ?
C5 C6 H6A 108.1 . . ?
C5 C6 H6B 108.1 . . ?
H6A C6 H6B 107.3 . . ?
C7 C14 H14A 106.6 . . ?
C7 C14 H14B 106.6 . . ?
C5 C14 C7 123.0(14) . . ?
C5 C14 H14A 106.6 . . ?
C5 C14 H14B 106.6 . . ?
H14A C14 H14B 106.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N3 C8 C9 -1.9(3) . . . . ?
Fe1 N3 C7 C6 30.5(3) . . . . ?
Fe1 N3 C7 C14 -23.9(9) . . . . ?
Fe1 N4 C9 C8 0.0(3) . . . . ?
Fe1 N4 C9 C10 176.02(18) . . . . ?
Fe1 N4 C11 O2 -173.7(2) . . . . ?
Fe1 N1 C3 C4 2.9(3) . . . . ?
Fe1 N1 C3 C2 -175.9(2) . . . . ?
Fe1 N1 C1 O1 173.3(2) . . . . ?
Fe1 N2 C4 C3 -4.1(3) . . . . ?
Fe1 N2 C5 C6 -34.5(4) . . . . ?
Fe1 N2 C5 C14 21.3(10) . . . . ?
N3 C7 C6 C5 -70.1(4) . . . . ?
N3 C7 C14 C5 60(2) . . . . ?
N4 C9 C8 N3 1.3(4) . . . . ?
N4 C9 C10 O2 0.2(3) . . . . ?
N1 C3 C4 N2 0.6(4) . . . . ?
N1 C3 C2 O1 -0.3(3) . . . . ?
N2 C5 C6 C7 72.5(4) . . . . ?
N2 C5 C14 C7 -59(2) . . . . ?
C9 N4 C11 O2 0.1(3) . . . . ?
C3 N1 C1 O1 -0.3(3) . . . . ?
C8 N3 C7 C6 -149.0(3) . . . . ?
C8 N3 C7 C14 156.7(9) . . . . ?
C8 C9 C10 O2 175.5(3) . . . . ?
C10 O2 C11 N4 0.0(3) . . . . ?
C10 C9 C8 N3 -173.6(3) . . . . ?
C4 N2 C5 C6 139.4(3) . . . . ?
C4 N2 C5 C14 -164.9(9) . . . . ?
C4 C3 C2 O1 -178.9(3) . . . . ?
C11 O2 C10 C9 -0.2(3) . . . . ?
C11 N4 C9 C8 -176.2(2) . . . . ?
C11 N4 C9 C10 -0.2(3) . . . . ?
C2 O1 C1 N1 0.2(3) . . . . ?
C2 C3 C4 N2 179.1(3) . . . . ?
C1 O1 C2 C3 0.1(3) . . . . ?
C1 N1 C3 C4 179.2(3) . . . . ?
C1 N1 C3 C2 0.4(3) . . . . ?
C7 N3 C8 C9 177.6(2) . . . . ?
C5 N2 C4 C3 -178.4(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.870
_oxdiff_exptl_absorpt_empirical_full_min 0.464
_exptl_crystal_preparation       'Magnetic properties'
