# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_n_1
_audit_block_doi                 10.5517/ccdc.csd.cc2j0pqz
_database_code_depnum_ccdc_archive 'CCDC 2324371'
loop_
_audit_author_name
_audit_author_address
'NIKHIL JI TIWARI'
;IIT Indore
India
;
_audit_update_record             
;
2024-08-21 deposited with the CCDC.	2025-02-03 downloaded from the CCDC.
;
_audit_creation_date             2023-07-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_name_systematic        Phenothiazine
_chemical_formula_moiety         'C28 H21 Fe N S'
_chemical_formula_sum            'C28 H21 Fe N S'
_chemical_formula_weight         459.40
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.12424 0.12443 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.866900026798
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Fe 0.35822 0.84933 11.76950 7.35730 3.52220 2.30450 4.76110 0.30720 15.35350
76.88050 1.03690004349
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_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 2ybc (x-z,y,z)'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x-1/2,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   16.3068(4)
_cell_length_b                   13.9523(2)
_cell_length_c                   19.3646(5)
_cell_angle_alpha                90
_cell_angle_beta                 104.722(2)
_cell_angle_gamma                90
_cell_volume                     4261.14(17)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    10174
_cell_measurement_temperature    298
_cell_measurement_theta_max      25.9250
_cell_measurement_theta_min      3.5660
_exptl_absorpt_coefficient_mu    0.822
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.06991
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.115a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic reddish red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.4321
_exptl_crystal_description       block
_exptl_crystal_F_000             1908.3972
_exptl_crystal_size_max          1.32
_exptl_crystal_size_mid          1.25
_exptl_crystal_size_min          1.02
_diffrn_reflns_av_R_equivalents  0.0651
_diffrn_reflns_av_unetI/netI     0.0696
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            42362
_diffrn_reflns_theta_full        29.1471
_diffrn_reflns_theta_max         29.15
_diffrn_reflns_theta_min         2.93
_diffrn_ambient_temperature      298.0
_diffrn_detector_area_resol_mean 16.0309
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9066
_diffrn_measured_fraction_theta_max 0.9028
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -13.00  59.00   0.75   20.00    --   18.01-107.00 -89.00   96
  2  ω    -65.00 -38.75   0.75   20.00    --  -19.26 107.00   8.00   35
  3  ω     35.00  91.25   0.75   20.00    --   18.01 178.00 -90.00   75
  4  ω    -45.00 -18.00   0.75   20.00    --   18.01 -37.00-120.00   36
  5  ω    -51.00  38.25   0.75   20.00    --   18.01 -57.00 -30.00  119
  6  ω      8.00  75.50   0.75   20.00    --   18.01  37.00 150.00   90
  7  ω    -52.00  35.00   0.75   20.00    --   18.01 -37.00   0.00  116
  8  ω     37.00  69.25   0.75   20.00    --   18.01 178.00   0.00   43
  9  ω     14.00  49.25   0.75   20.00    --  -19.26-145.00 -99.38   47
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              14
_reflns_limit_h_min              -21
_reflns_limit_k_max              19
_reflns_limit_k_min              0
_reflns_limit_l_max              25
_reflns_limit_l_min              -14
_reflns_number_gt                6162
_reflns_number_total             10390
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.5974
_refine_diff_density_min         -0.6994
_refine_diff_density_rms         0.1264
_refine_ls_d_res_high            0.7296
_refine_ls_d_res_low             6.9627
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0723
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    84
_refine_ls_number_parameters     560
_refine_ls_number_reflns         10390
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1121
_refine_ls_R_factor_gt           0.0549
_refine_ls_restrained_S_all      1.0723
_refine_ls_shift/su_max          0.0003
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0341P)²+2.6888P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1074
_refine_ls_wR_factor_ref         0.1418
_olex2_refinement_description    
;
;
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_refinement_flags_posn
Fe01 Fe 0.39837(3) 0.29672(3) 0.38736(3) 0.04504(15) Uani 1.000000 .
Fe02 Fe 0.62029(3) 0.34126(3) 0.10953(3) 0.04497(15) Uani 1.000000 .
S003 S 0.98402(6) 0.47993(8) 0.37873(6) 0.0731(3) Uani 1.000000 .
S004 S 0.04147(7) 0.14064(8) 0.13129(7) 0.0769(4) Uani 1.000000 .
N005 N 0.84710(15) 0.51546(17) 0.24055(15) 0.0423(6) Uani 1.000000 .
N006 N 0.17320(16) 0.11342(18) 0.27567(16) 0.0483(7) Uani 1.000000 .
C007 C 0.28513(19) 0.1114(2) 0.39097(18) 0.0413(7) Uani 1.000000 .
C008 C 0.8178(2) 0.50324(19) 0.30182(18) 0.0405(7) Uani 1.000000 .
C009 C 0.73831(18) 0.5260(2) 0.12431(18) 0.0393(7) Uani 1.000000 .
C00A C 0.79506(18) 0.5691(2) 0.18176(18) 0.0388(7) Uani 1.000000 .
C00B C 0.0929(2) 0.1473(2) 0.2792(2) 0.0456(8) Uani 1.000000 .
C00C C 0.92439(18) 0.4767(2) 0.2325(2) 0.0432(8) Uani 1.000000 .
C00D C 0.29690(19) 0.2160(2) 0.3970(2) 0.0451(8) Uani 1.000000 .
C00E C 0.22515(19) 0.0650(2) 0.33720(19) 0.0449(8) Uani 1.000000 .
C00F C 0.72699(19) 0.4217(2) 0.11508(19) 0.0435(8) Uani 1.000000 .
C00G C 0.7319(2) 0.5111(2) 0.2990(2) 0.0474(8) Uani 1.000000 .
H00G H 0.6934(2) 0.5224(2) 0.2554(2) 0.0569(10) Uiso 1.000000 R
C00H C 0.2054(2) 0.1233(2) 0.2153(2) 0.0473(8) Uani 1.000000 .
C00I C 0.9365(2) 0.4614(2) 0.1648(2) 0.0499(9) Uani 1.000000 .
H00I H 0.8933(2) 0.4757(2) 0.1245(2) 0.0599(10) Uiso 1.000000 R
C00J C 0.6936(2) 0.5872(2) 0.0706(2) 0.0519(9) Uani 1.000000 .
H00J H 0.6552(2) 0.5610(2) 0.0312(2) 0.0623(11) Uiso 1.000000 R
C00K C 0.8734(2) 0.4832(2) 0.3686(2) 0.0510(9) Uani 1.000000 .
C00L C 0.8055(2) 0.6677(2) 0.1853(2) 0.0537(9) Uani 1.000000 .
H00L H 0.8436(2) 0.6949(2) 0.2244(2) 0.0645(11) Uiso 1.000000 R
C00M C 0.9894(2) 0.4526(2) 0.2916(2) 0.0498(9) Uani 1.000000 .
C00N C 0.0290(2) 0.1639(2) 0.2171(2) 0.0517(9) Uani 1.000000 .
C00O C 0.27173(19) 0.2886(2) 0.3439(2) 0.0522(9) Uani 1.000000 .
H00O H 0.24532(19) 0.2780(2) 0.2960(2) 0.0626(11) Uiso 1.000000 R
C00P C 0.7026(3) 0.5025(2) 0.3596(2) 0.0577(10) Uani 1.000000 .
H00P H 0.6451(3) 0.5097(2) 0.3565(2) 0.0693(12) Uiso 1.000000 R
C00Q C 0.3337(2) 0.0531(3) 0.4453(2) 0.0582(10) Uani 1.000000 .
H00Q H 0.3759(2) 0.0812(3) 0.4811(2) 0.0699(12) Uiso 1.000000 R
C00R C 0.74279(19) 0.3466(2) 0.1669(2) 0.0523(9) Uani 1.000000 .
H00R H 0.76175(19) 0.3547(2) 0.2160(2) 0.0627(11) Uiso 1.000000 R
C00S C 0.1529(2) 0.1414(2) 0.1472(2) 0.0537(9) Uani 1.000000 .
C00T C 0.0763(2) 0.1647(2) 0.3443(2) 0.0558(10) Uani 1.000000 .
H00T H 0.1189(2) 0.1551(2) 0.3859(2) 0.0670(11) Uiso 1.000000 R
C00U C 0.2922(2) 0.1156(2) 0.2212(2) 0.0536(9) Uani 1.000000 .
H00U H 0.3285(2) 0.1031(2) 0.2657(2) 0.0643(11) Uiso 1.000000 R
C00V C 0.7045(2) 0.6847(3) 0.0744(2) 0.0642(11) Uani 1.000000 .
H00V H 0.6738(2) 0.7233(3) 0.0377(2) 0.0770(13) Uiso 1.000000 R
C00W C 0.2743(3) 0.1458(2) 0.0972(3) 0.0690(12) Uani 1.000000 .
H00W H 0.2970(3) 0.1541(2) 0.0582(3) 0.0828(14) Uiso 1.000000 R
C00X C 1.0126(2) 0.4250(2) 0.1570(2) 0.0626(11) Uani 1.000000 .
H00X H 1.0208(2) 0.4170(2) 0.1116(2) 0.0751(13) Uiso 1.000000 R
C00Y C 0.1888(3) 0.1531(2) 0.0896(2) 0.0667(11) Uani 1.000000 .
H00Y H 0.1537(3) 0.1663(2) 0.0447(2) 0.0800(14) Uiso 1.000000 R
C00Z C 0.7603(3) 0.7258(3) 0.1316(2) 0.0664(11) Uani 1.000000 .
H00Z H 0.7675(3) 0.7919(3) 0.1342(2) 0.0796(14) Uiso 1.000000 R
C010 C 0.3256(3) 0.1261(2) 0.1632(2) 0.0621(10) Uani 1.000000 .
H010 H 0.3837(3) 0.1196(2) 0.1689(2) 0.0745(13) Uiso 1.000000 R
C011 C 0.2130(2) -0.0335(2) 0.3396(2) 0.0653(11) Uani 1.000000 .
H011 H 0.1723(2) -0.0631(2) 0.3035(2) 0.0783(13) Uiso 1.000000 R
C012 C 1.0643(2) 0.4140(2) 0.2820(3) 0.0640(11) Uani 1.000000 .
H012 H 1.1072(2) 0.3970(2) 0.3218(3) 0.0768(14) Uiso 1.000000 R
C013 C 0.3353(2) 0.2661(3) 0.4618(2) 0.0668(11) Uani 1.000000 .
H013 H 0.3584(2) 0.2376(3) 0.5058(2) 0.0801(13) Uiso 1.000000 R
C014 C 0.6987(2) 0.3756(3) 0.0470(2) 0.0678(11) Uani 1.000000 .
H014 H 0.6833(2) 0.4063(3) 0.0029(2) 0.0814(14) Uiso 1.000000 R
C015 C -0.0028(2) 0.1961(3) 0.3490(3) 0.0680(12) Uani 1.000000 .
H015 H -0.0136(2) 0.2062(3) 0.3933(3) 0.0816(14) Uiso 1.000000 R
C016 C 0.5162(2) 0.3554(3) 0.4131(3) 0.0752(13) Uani 1.000000 .
H016 H 0.5355(2) 0.4036(3) 0.4465(3) 0.0903(16) Uiso 1.000000 R
C017 C 1.0761(2) 0.4005(3) 0.2157(3) 0.0676(12) Uani 1.000000 .
H017 H 1.1267(2) 0.3750(3) 0.2101(3) 0.0812(14) Uiso 1.000000 R
C018 C 0.8425(3) 0.4732(3) 0.4279(2) 0.0688(11) Uani 1.000000 .
H018 H 0.8800(3) 0.4592(3) 0.4717(2) 0.0825(14) Uiso 1.000000 R
C019 C 0.7581(3) 0.4833(2) 0.4244(2) 0.0689(11) Uani 1.000000 .
H019 H 0.7385(3) 0.4773(2) 0.4653(2) 0.0826(14) Uiso 1.000000 R
C01A C 0.3212(3) -0.0435(3) 0.4472(3) 0.0727(12) Uani 1.000000 .
H01A H 0.3541(3) -0.0796(3) 0.4844(3) 0.0872(15) Uiso 1.000000 R
C01B C 0.5287(2) 0.2688(3) 0.1424(3) 0.0740(13) Uani 1.000000 .
H01B H 0.5336(2) 0.2089(3) 0.1640(3) 0.0888(16) Uiso 1.000000 R
C01C C 0.4780(3) 0.3690(3) 0.3406(3) 0.0746(13) Uani 1.000000 .
H01C H 0.4676(3) 0.4280(3) 0.3176(3) 0.0895(15) Uiso 1.000000 R
C01D C -0.0493(2) 0.1979(2) 0.2219(3) 0.0678(12) Uani 1.000000 .
H01D H -0.0911(2) 0.2111(2) 0.1804(3) 0.0813(14) Uiso 1.000000 R
C01E C 0.7248(2) 0.2580(2) 0.1310(3) 0.0673(12) Uani 1.000000 .
H01E H 0.7298(2) 0.1980(2) 0.1526(3) 0.0807(15) Uiso 1.000000 R
C01F C 0.6984(3) 0.2752(3) 0.0581(3) 0.0803(14) Uani 1.000000 .
H01F H 0.6832(3) 0.2289(3) 0.0226(3) 0.0964(17) Uiso 1.000000 R
C01G C 0.2935(2) 0.3794(2) 0.3760(3) 0.0700(13) Uani 1.000000 .
H01G H 0.2836(2) 0.4384(2) 0.3530(3) 0.0839(15) Uiso 1.000000 R
C01H C 0.2608(3) -0.0876(3) 0.3951(3) 0.0791(14) Uani 1.000000 .
H01H H 0.2520(3) -0.1533(3) 0.3969(3) 0.0949(17) Uiso 1.000000 R
C01I C -0.0658(2) 0.2122(3) 0.2867(3) 0.0746(14) Uani 1.000000 .
H01I H -0.1192(2) 0.2328(3) 0.2892(3) 0.0895(16) Uiso 1.000000 R
C01J C 0.3325(3) 0.3647(3) 0.4482(3) 0.0781(14) Uani 1.000000 .
H01J H 0.3531(3) 0.4124(3) 0.4816(3) 0.0937(16) Uiso 1.000000 R
C01K C 0.4578(3) 0.2794(4) 0.3080(3) 0.0868(15) Uani 1.000000 .
H01K H 0.4314(3) 0.2682(4) 0.2602(3) 0.1041(19) Uiso 1.000000 R
C01L C 0.5458(3) 0.3559(4) 0.1781(3) 0.0861(15) Uani 1.000000 .
H01L H 0.5651(3) 0.3650(4) 0.2271(3) 0.1033(18) Uiso 1.000000 R
C01M C 0.5204(2) 0.2564(3) 0.4269(3) 0.0936(18) Uani 1.000000 .
H01M H 0.5424(2) 0.2270(3) 0.4708(3) 0.112(2) Uiso 1.000000 R
C01N C 0.5032(3) 0.2854(4) 0.0692(3) 0.0953(17) Uani 1.000000 .
H01N H 0.4883(3) 0.2385(4) 0.0341(3) 0.114(2) Uiso 1.000000 R
C01O C 0.4848(3) 0.2102(3) 0.3611(4) 0.0923(18) Uani 1.000000 .
H01O H 0.4801(3) 0.1442(3) 0.3542(4) 0.111(2) Uiso 1.000000 R
C01P C 0.5037(3) 0.3816(5) 0.0576(4) 0.122(3) Uani 1.000000 .
H01P H 0.4906(3) 0.4115(5) 0.0132(4) 0.147(3) Uiso 1.000000 R
C01Q C 0.5277(3) 0.4283(3) 0.1245(4) 0.110(2) Uani 1.000000 .
H01Q H 0.5310(3) 0.4942(3) 0.1321(4) 0.132(3) Uiso 1.000000 R


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
Fe01 C00D 2.049(3) . ?
Fe01 C00O 2.025(3) . ?
Fe01 C013 2.018(4) . ?
Fe01 C016 2.031(4) . ?
Fe01 C01C 2.029(4) . ?
Fe01 C01G 2.027(3) . ?
Fe01 C01J 2.021(4) . ?
Fe01 C01K 2.028(4) . ?
Fe01 C01M 2.022(4) . ?
Fe01 C01O 2.016(4) . ?
Fe02 C00F 2.050(3) . ?
Fe02 C00R 2.025(3) . ?
Fe02 C014 2.030(4) . ?
Fe02 C01B 2.034(4) . ?
Fe02 C01E 2.017(4) . ?
Fe02 C01F 2.028(4) . ?
Fe02 C01L 2.025(4) . ?
Fe02 C01N 2.026(4) . ?
Fe02 C01P 1.992(5) . ?
Fe02 C01Q 2.016(4) . ?
S003 C00K 1.765(4) . ?
S003 C00M 1.753(4) . ?
S004 C00N 1.755(4) . ?
S004 C00S 1.764(4) . ?
N005 C008 1.397(4) . ?
N005 C00A 1.444(4) . ?
N005 C00C 1.416(4) . ?
N006 C00B 1.411(4) . ?
N006 C00E 1.442(4) . ?
N006 C00H 1.404(4) . ?
C007 C00D 1.473(4) . ?
C007 C00E 1.394(4) . ?
C007 C00Q 1.405(4) . ?
C008 C00G 1.393(4) . ?
C008 C00K 1.406(5) . ?
C009 C00A 1.390(4) . ?
C009 C00F 1.472(4) . ?
C009 C00J 1.400(4) . ?
C00A C00L 1.386(4) . ?
C00B C00N 1.396(5) . ?
C00B C00T 1.375(5) . ?
C00C C00I 1.393(5) . ?
C00C C00M 1.389(4) . ?
C00D C00O 1.429(5) . ?
C00D C013 1.433(5) . ?
C00E C011 1.390(4) . ?
C00F C00R 1.428(5) . ?
C00F C014 1.435(5) . ?
C00G C00P 1.378(5) . ?
C00H C00S 1.401(5) . ?
C00H C00U 1.395(5) . ?
C00I C00X 1.383(4) . ?
C00J C00V 1.372(5) . ?
C00K C018 1.374(5) . ?
C00L C00Z 1.374(5) . ?
C00M C012 1.390(5) . ?
C00N C01D 1.387(5) . ?
C00O C01G 1.415(5) . ?
C00P C019 1.374(5) . ?
C00Q C01A 1.365(5) . ?
C00R C01E 1.413(5) . ?
C00S C00Y 1.395(5) . ?
C00T C015 1.387(5) . ?
C00U C010 1.377(5) . ?
C00V C00Z 1.368(5) . ?
C00W C00Y 1.367(6) . ?
C00W C010 1.366(6) . ?
C00X C017 1.372(5) . ?
C011 C01H 1.381(6) . ?
C012 C017 1.359(6) . ?
C013 C01J 1.400(6) . ?
C014 C01F 1.416(6) . ?
C015 C01I 1.389(6) . ?
C016 C01C 1.397(6) . ?
C016 C01M 1.406(6) . ?
C018 C019 1.368(6) . ?
C01A C01H 1.364(6) . ?
C01B C01L 1.390(6) . ?
C01B C01N 1.391(7) . ?
C01C C01K 1.400(6) . ?
C01D C01I 1.363(6) . ?
C01E C01F 1.388(6) . ?
C01G C01J 1.396(6) . ?
C01K C01O 1.398(7) . ?
C01L C01Q 1.425(7) . ?
C01M C01O 1.414(7) . ?
C01N C01P 1.362(7) . ?
C01P C01Q 1.414(8) . ?

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
C00O Fe01 C00D 41.04(13) . . ?
C013 Fe01 C00D 41.26(14) . . ?
C013 Fe01 C00O 68.54(17) . . ?
C016 Fe01 C00D 159.20(18) . . ?
C016 Fe01 C00O 157.75(15) . . ?
C016 Fe01 C013 122.17(19) . . ?
C01C Fe01 C00D 159.50(18) . . ?
C01C Fe01 C00O 122.84(18) . . ?
C01C Fe01 C013 157.51(17) . . ?
C01C Fe01 C016 40.24(17) . . ?
C01G Fe01 C00D 69.16(14) . . ?
C01G Fe01 C00O 40.86(14) . . ?
C01G Fe01 C013 68.24(19) . . ?
C01G Fe01 C016 121.11(16) . . ?
C01G Fe01 C01C 106.64(18) . . ?
C01J Fe01 C00D 69.11(15) . . ?
C01J Fe01 C00O 68.37(18) . . ?
C01J Fe01 C013 40.55(16) . . ?
C01J Fe01 C016 106.13(19) . . ?
C01J Fe01 C01C 121.47(18) . . ?
C01J Fe01 C01G 40.35(18) . . ?
C01K Fe01 C00D 123.78(16) . . ?
C01K Fe01 C00O 108.14(19) . . ?
C01K Fe01 C013 160.76(18) . . ?
C01K Fe01 C016 68.3(2) . . ?
C01K Fe01 C01C 40.38(16) . . ?
C01K Fe01 C01G 122.5(2) . . ?
C01K Fe01 C01J 157.6(2) . . ?
C01M Fe01 C00D 123.54(16) . . ?
C01M Fe01 C00O 160.62(16) . . ?
C01M Fe01 C013 107.6(2) . . ?
C01M Fe01 C016 40.58(16) . . ?
C01M Fe01 C01C 68.1(2) . . ?
C01M Fe01 C01G 157.1(2) . . ?
C01M Fe01 C01J 121.9(2) . . ?
C01M Fe01 C01K 68.9(2) . . ?
C01O Fe01 C00D 109.03(16) . . ?
C01O Fe01 C00O 124.46(18) . . ?
C01O Fe01 C013 124.7(2) . . ?
C01O Fe01 C016 67.98(18) . . ?
C01O Fe01 C01C 67.53(19) . . ?
C01O Fe01 C01G 159.6(3) . . ?
C01O Fe01 C01J 159.6(3) . . ?
C01O Fe01 C01K 40.4(2) . . ?
C01O Fe01 C01M 41.0(2) . . ?
C00R Fe02 C00F 41.00(13) . . ?
C014 Fe02 C00F 41.16(14) . . ?
C014 Fe02 C00R 68.61(17) . . ?
C01B Fe02 C00F 159.42(18) . . ?
C01B Fe02 C00R 123.17(17) . . ?
C01B Fe02 C014 158.07(18) . . ?
C01E Fe02 C00F 69.08(13) . . ?
C01E Fe02 C00R 40.91(14) . . ?
C01E Fe02 C014 68.34(18) . . ?
C01E Fe02 C01B 107.38(17) . . ?
C01F Fe02 C00F 69.11(14) . . ?
C01F Fe02 C00R 68.34(18) . . ?
C01F Fe02 C014 40.86(16) . . ?
C01F Fe02 C01B 122.07(18) . . ?
C01F Fe02 C01E 40.15(18) . . ?
C01L Fe02 C00F 123.60(17) . . ?
C01L Fe02 C00R 108.0(2) . . ?
C01L Fe02 C014 160.34(18) . . ?
C01L Fe02 C01B 40.05(17) . . ?
C01L Fe02 C01E 122.7(2) . . ?
C01L Fe02 C01F 157.6(2) . . ?
C01N Fe02 C00F 159.20(18) . . ?
C01N Fe02 C00R 157.98(17) . . ?
C01N Fe02 C014 122.4(2) . . ?
C01N Fe02 C01B 40.07(18) . . ?
C01N Fe02 C01E 121.45(19) . . ?
C01N Fe02 C01F 106.5(2) . . ?
C01N Fe02 C01L 68.2(2) . . ?
C01P Fe02 C00F 124.03(18) . . ?
C01P Fe02 C00R 161.4(2) . . ?
C01P Fe02 C014 107.3(2) . . ?
C01P Fe02 C01B 67.5(2) . . ?
C01P Fe02 C01E 156.1(3) . . ?
C01P Fe02 C01F 121.2(3) . . ?
C01P Fe02 C01L 69.4(3) . . ?
C01P Fe02 C01N 39.62(19) . . ?
C01Q Fe02 C00F 108.64(16) . . ?
C01Q Fe02 C00R 124.7(2) . . ?
C01Q Fe02 C014 123.5(2) . . ?
C01Q Fe02 C01B 67.55(18) . . ?
C01Q Fe02 C01E 160.5(3) . . ?
C01Q Fe02 C01F 158.7(3) . . ?
C01Q Fe02 C01L 41.3(2) . . ?
C01Q Fe02 C01N 67.7(2) . . ?
C01Q Fe02 C01P 41.3(2) . . ?
C00M S003 C00K 101.44(17) . . ?
C00S S004 C00N 101.31(18) . . ?
C00A N005 C008 118.3(2) . . ?
C00C N005 C008 123.5(3) . . ?
C00C N005 C00A 118.2(3) . . ?
C00E N006 C00B 118.3(3) . . ?
C00H N006 C00B 123.8(3) . . ?
C00H N006 C00E 117.9(3) . . ?
C00E C007 C00D 124.9(3) . . ?
C00Q C007 C00D 118.5(3) . . ?
C00Q C007 C00E 116.5(3) . . ?
C00G C008 N005 121.0(3) . . ?
C00K C008 N005 121.7(3) . . ?
C00K C008 C00G 117.3(3) . . ?
C00F C009 C00A 124.2(3) . . ?
C00J C009 C00A 116.5(3) . . ?
C00J C009 C00F 119.2(3) . . ?
C009 C00A N005 123.0(3) . . ?
C00L C00A N005 115.8(3) . . ?
C00L C00A C009 121.2(3) . . ?
C00N C00B N006 120.8(4) . . ?
C00T C00B N006 120.3(3) . . ?
C00T C00B C00N 118.9(3) . . ?
C00I C00C N005 120.4(3) . . ?
C00M C00C N005 121.1(3) . . ?
C00M C00C C00I 118.5(3) . . ?
C007 C00D Fe01 129.0(2) . . ?
C00O C00D Fe01 68.58(18) . . ?
C00O C00D C007 129.7(3) . . ?
C013 C00D Fe01 68.2(2) . . ?
C013 C00D C007 124.9(3) . . ?
C013 C00D C00O 105.4(3) . . ?
C007 C00E N006 123.6(3) . . ?
C011 C00E N006 115.6(3) . . ?
C011 C00E C007 120.8(3) . . ?
C009 C00F Fe02 128.8(2) . . ?
C00R C00F Fe02 68.57(17) . . ?
C00R C00F C009 130.2(3) . . ?
C014 C00F Fe02 68.68(18) . . ?
C014 C00F C009 123.8(3) . . ?
C014 C00F C00R 106.0(3) . . ?
C00P C00G C008 121.5(3) . . ?
C00S C00H N006 122.2(3) . . ?
C00U C00H N006 120.6(3) . . ?
C00U C00H C00S 117.1(4) . . ?
C00X C00I C00C 120.3(4) . . ?
C00V C00J C009 122.0(3) . . ?
C008 C00K S003 120.6(3) . . ?
C018 C00K S003 119.1(3) . . ?
C018 C00K C008 120.2(3) . . ?
C00Z C00L C00A 120.8(3) . . ?
C00C C00M S003 121.7(3) . . ?
C012 C00M S003 118.2(3) . . ?
C012 C00M C00C 119.8(4) . . ?
C00B C00N S004 123.0(3) . . ?
C01D C00N S004 117.2(3) . . ?
C01D C00N C00B 119.8(4) . . ?
C00D C00O Fe01 70.38(18) . . ?
C01G C00O Fe01 69.6(2) . . ?
C01G C00O C00D 108.9(4) . . ?
C019 C00P C00G 120.3(4) . . ?
C01A C00Q C007 122.2(4) . . ?
C00F C00R Fe02 70.43(18) . . ?
C01E C00R Fe02 69.2(2) . . ?
C01E C00R C00F 108.6(4) . . ?
C00H C00S S004 121.2(3) . . ?
C00Y C00S S004 119.0(3) . . ?
C00Y C00S C00H 119.6(4) . . ?
C015 C00T C00B 121.2(4) . . ?
C010 C00U C00H 121.9(4) . . ?
C00Z C00V C00J 120.6(3) . . ?
C010 C00W C00Y 118.8(4) . . ?
C017 C00X C00I 120.7(4) . . ?
C00W C00Y C00S 121.9(4) . . ?
C00V C00Z C00L 118.9(3) . . ?
C00W C010 C00U 120.6(4) . . ?
C01H C011 C00E 120.7(4) . . ?
C017 C012 C00M 121.3(4) . . ?
C00D C013 Fe01 70.6(2) . . ?
C01J C013 Fe01 69.8(2) . . ?
C01J C013 C00D 109.2(4) . . ?
C00F C014 Fe02 70.2(2) . . ?
C01F C014 Fe02 69.5(2) . . ?
C01F C014 C00F 108.4(4) . . ?
C01I C015 C00T 119.3(4) . . ?
C01C C016 Fe01 69.8(2) . . ?
C01M C016 Fe01 69.4(2) . . ?
C01M C016 C01C 108.2(4) . . ?
C012 C017 C00X 119.3(4) . . ?
C019 C018 C00K 121.7(4) . . ?
C018 C019 C00P 119.1(4) . . ?
C01H C01A C00Q 120.7(4) . . ?
C01L C01B Fe02 69.6(2) . . ?
C01N C01B Fe02 69.7(2) . . ?
C01N C01B C01L 109.4(4) . . ?
C016 C01C Fe01 69.9(2) . . ?
C01K C01C Fe01 69.7(2) . . ?
C01K C01C C016 109.0(4) . . ?
C01I C01D C00N 120.8(4) . . ?
C00R C01E Fe02 69.87(19) . . ?
C01F C01E Fe02 70.4(2) . . ?
C01F C01E C00R 108.7(4) . . ?
C014 C01F Fe02 69.7(2) . . ?
C01E C01F Fe02 69.5(2) . . ?
C01E C01F C014 108.3(4) . . ?
C00O C01G Fe01 69.49(18) . . ?
C01J C01G Fe01 69.6(2) . . ?
C01J C01G C00O 107.9(4) . . ?
C01A C01H C011 119.1(4) . . ?
C01D C01I C015 120.0(4) . . ?
C013 C01J Fe01 69.6(2) . . ?
C01G C01J Fe01 70.1(2) . . ?
C01G C01J C013 108.5(4) . . ?
C01C C01K Fe01 69.9(2) . . ?
C01O C01K Fe01 69.3(3) . . ?
C01O C01K C01C 107.0(5) . . ?
C01B C01L Fe02 70.3(2) . . ?
C01Q C01L Fe02 69.0(3) . . ?
C01Q C01L C01B 106.2(5) . . ?
C016 C01M Fe01 70.0(2) . . ?
C01O C01M Fe01 69.3(2) . . ?
C01O C01M C016 106.7(5) . . ?
C01B C01N Fe02 70.3(2) . . ?
C01P C01N Fe02 68.9(3) . . ?
C01P C01N C01B 108.6(5) . . ?
C01K C01O Fe01 70.2(2) . . ?
C01M C01O Fe01 69.7(2) . . ?
C01M C01O C01K 109.1(4) . . ?
C01N C01P Fe02 71.5(3) . . ?
C01Q C01P Fe02 70.2(3) . . ?
C01Q C01P C01N 108.3(6) . . ?
C01L C01Q Fe02 69.7(2) . . ?
C01P C01Q Fe02 68.5(3) . . ?
C01P C01Q C01L 107.3(4) . . ?

_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
;
# start Validation Reply Form
_vrf_PLAT029_n_1                 
;
PROBLEM: diffrn_measured_fraction_theta_full value Low .      0.907 Why?
RESPONSE: A full set of data was collected however the very high angle data was 
dominated by noise and was omitted. This arbitrary theta limit is inappropriate 
for highly disordered structures. It would rule out all macromolecular structures.
A limit on data or parameter ratios that properly takes into account the number of 
restraints or constraints and the redundancy of the measurements would be more appropriate. 
Unfortunately, the cifcheck routine does not do this.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_rm-678b
_audit_block_doi                 10.5517/ccdc.csd.cc2j0pw4
_database_code_depnum_ccdc_archive 'CCDC 2324376'
loop_
_audit_author_name
_audit_author_address
'NIKHIL JI TIWARI'
;IIT Indore
India
;
_audit_update_record             
;
2024-01-09 deposited with the CCDC.	2025-02-03 downloaded from the CCDC.
;
_audit_creation_date             2023-02-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        Phenothia
_chemical_formula_moiety         'C28 H21 Fe N S'
_chemical_formula_sum            'C28 H21 Fe N S'
_chemical_formula_weight         459.37
_chemical_melting_point          ?
_chemical_oxdiff_formula         C28H21FeNS
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   8.7645(7)
_cell_length_b                   25.8133(16)
_cell_length_c                   10.1975(8)
_cell_angle_alpha                90
_cell_angle_beta                 111.404(9)
_cell_angle_gamma                90
_cell_volume                     2148.0(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3866
_cell_measurement_temperature    298
_cell_measurement_theta_max      25.6290
_cell_measurement_theta_min      3.8020
_shelx_estimated_absorpt_T_max   0.468
_shelx_estimated_absorpt_T_min   0.180
_exptl_absorpt_coefficient_mu    0.815
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62082
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.115a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic reddish red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             952
_exptl_crystal_size_max          3.2
_exptl_crystal_size_mid          1.35
_exptl_crystal_size_min          1.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1276
_diffrn_reflns_av_unetI/netI     0.1263
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.914
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            18743
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.914
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.125
_diffrn_reflns_theta_min         3.195
_diffrn_ambient_temperature      298
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0309
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.914
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -50.00  12.00   1.00   23.00    --   18.01 -10.00 -99.00   62
  2  ω     18.00  43.00   1.00   23.00    --   18.01  10.00  73.00   25
  3  ω    -44.00 -19.00   1.00   23.00    --  -19.26 -10.00 -99.00   25
  4  ω    -18.00  14.00   1.00   23.00    --  -19.26  10.00  73.00   32
  5  ω     35.00  93.00   1.00   23.00    --   18.01 178.00-150.00   58
  6  ω    -20.00  56.00   1.00   23.00    --   18.01 -99.00  30.00   76
  7  ω     37.00  76.00   1.00   23.00    --   18.01 178.00  30.00   39
  8  ω     -7.00  37.00   1.00   23.00    --   18.01  77.00  60.00   44
  9  ω    -19.00  58.00   1.00   23.00    --   18.01 -99.00-120.00   77
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0752408000
_diffrn_orient_matrix_UB_12      -0.0030766000
_diffrn_orient_matrix_UB_13      -0.0103361000
_diffrn_orient_matrix_UB_21      -0.0058912000
_diffrn_orient_matrix_UB_22      0.0258136000
_diffrn_orient_matrix_UB_23      -0.0252332000
_diffrn_orient_matrix_UB_31      0.0431520000
_diffrn_orient_matrix_UB_32      0.0088848000
_diffrn_orient_matrix_UB_33      0.0695714000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3060
_reflns_number_total             5262
_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 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.694
_refine_diff_density_min         -0.539
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         5262
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1300
_refine_ls_R_factor_gt           0.0716
_refine_ls_restrained_S_all      1.032
_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)+(0.0652P)²+0.0838P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1473
_refine_ls_wR_factor_ref         0.1821
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C009(H009), C00A(H00A), C00C(H00C), C00D(H00D), C00F(H00F), C00G(H00G),
 C00H(H00H), C00I(H00I), C00J(H00J), C00K(H00K), C00L(H00L), C00M(H00M),
 C00N(H00N), C00O(H00O), C00P(H00P), C00Q(H00Q), C00R(H00R), C00S(H00S),
 C00T(H00T), C00U(H00U), C00V(H00V)
;
_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
Fe01 Fe 0.64719(7) 0.58715(2) 0.42224(5) 0.0370(2) Uani 1 1 d . . . . .
S002 S -0.03824(13) 0.91657(4) 0.33495(11) 0.0462(3) Uani 1 1 d . . . . .
N003 N 0.1386(4) 0.81452(11) 0.4168(3) 0.0392(8) Uani 1 1 d . . . . .
C004 C -0.0294(4) 0.81274(14) 0.3954(3) 0.0336(8) Uani 1 1 d . . . . .
C005 C 0.4215(4) 0.62365(13) 0.3392(4) 0.0345(8) Uani 1 1 d . . . . .
C006 C 0.3608(4) 0.67394(13) 0.3670(4) 0.0320(8) Uani 1 1 d . . . . .
C007 C 0.2191(4) 0.76707(14) 0.4041(4) 0.0352(8) Uani 1 1 d . . . . .
C008 C 0.1669(5) 0.90792(14) 0.4500(4) 0.0378(9) Uani 1 1 d . . . . .
C009 C 0.3511(5) 0.68654(14) 0.4957(4) 0.0400(9) Uani 1 1 d . . . . .
H009 H 0.392248 0.663496 0.570495 0.048 Uiso 1 1 calc R U . . .
C00A C 0.4619(5) 0.53555(15) 0.3365(4) 0.0465(10) Uani 1 1 d . . . . .
H00A H 0.465437 0.500455 0.357979 0.056 Uiso 1 1 calc R U . . .
C00B C 0.2356(5) 0.85862(14) 0.4755(4) 0.0369(8) Uani 1 1 d . . . . .
C00C C 0.2988(5) 0.70971(13) 0.2568(4) 0.0369(8) Uani 1 1 d . . . . .
H00C H 0.305660 0.702505 0.169773 0.044 Uiso 1 1 calc R U . . .
C00D C -0.1085(5) 0.76640(15) 0.4017(4) 0.0436(9) Uani 1 1 d . . . . .
H00D H -0.048428 0.735834 0.425484 0.052 Uiso 1 1 calc R U . . .
C00E C -0.1242(5) 0.85777(14) 0.3621(4) 0.0363(8) Uani 1 1 d . . . . .
C00F C 0.4844(5) 0.61160(14) 0.2325(4) 0.0396(9) Uani 1 1 d . . . . .
H00F H 0.506786 0.635431 0.173566 0.048 Uiso 1 1 calc R U . . .
C00G C 0.2280(4) 0.75536(13) 0.2755(4) 0.0379(8) Uani 1 1 d . . . . .
H00G H 0.185929 0.778391 0.200731 0.045 Uiso 1 1 calc R U . . .
C00H C 0.4097(5) 0.57573(14) 0.4055(4) 0.0386(9) Uani 1 1 d . . . . .
H00H H 0.374086 0.571637 0.480341 0.046 Uiso 1 1 calc R U . . .
C00I C 0.5072(5) 0.55758(15) 0.2309(4) 0.0455(10) Uani 1 1 d . . . . .
H00I H 0.545800 0.539700 0.170092 0.055 Uiso 1 1 calc R U . . .
C00J C -0.2910(5) 0.85611(17) 0.3388(4) 0.0511(11) Uani 1 1 d . . . . .
H00J H -0.351904 0.886558 0.320790 0.061 Uiso 1 1 calc R U . . .
C00K C 0.8714(5) 0.61674(19) 0.4472(5) 0.0578(12) Uani 1 1 d . . . . .
H00K H 0.897184 0.636292 0.381556 0.069 Uiso 1 1 calc R U . . .
C00L C 0.2818(5) 0.73249(15) 0.5158(4) 0.0473(10) Uani 1 1 d . . . . .
H00L H 0.277147 0.740273 0.603247 0.057 Uiso 1 1 calc R U . . .
C00M C 0.4013(5) 0.85445(16) 0.5569(5) 0.0475(10) Uani 1 1 d . . . . .
H00M H 0.449797 0.821896 0.576594 0.057 Uiso 1 1 calc R U . . .
C00N C 0.2596(5) 0.95118(16) 0.5062(4) 0.0480(10) Uani 1 1 d . . . . .
H00N H 0.210500 0.983690 0.491591 0.058 Uiso 1 1 calc R U . . .
C00O C 0.4946(5) 0.89815(19) 0.6090(5) 0.0575(12) Uani 1 1 d . . . . .
H00O H 0.605859 0.894776 0.661672 0.069 Uiso 1 1 calc R U . . .
C00P C -0.3650(5) 0.81003(18) 0.3422(4) 0.0535(11) Uani 1 1 d . . . . .
H00P H -0.476981 0.808904 0.323628 0.064 Uiso 1 1 calc R U . . .
C00Q C 0.8184(5) 0.63646(18) 0.5493(5) 0.0544(11) Uani 1 1 d . . . . .
H00Q H 0.800707 0.671240 0.562892 0.065 Uiso 1 1 calc R U . . .
C00R C 0.8797(5) 0.5637(2) 0.4581(5) 0.0642(13) Uani 1 1 d . . . . .
H00R H 0.910904 0.541562 0.400437 0.077 Uiso 1 1 calc R U . . .
C00S C -0.2751(5) 0.76554(17) 0.3729(4) 0.0486(10) Uani 1 1 d . . . . .
H00S H -0.326701 0.734192 0.374434 0.058 Uiso 1 1 calc R U . . .
C00T C 0.4247(6) 0.94659(18) 0.5838(5) 0.0564(11) Uani 1 1 d . . . . .
H00T H 0.488127 0.975922 0.618825 0.068 Uiso 1 1 calc R U . . .
C00U C 0.7963(6) 0.5951(2) 0.6284(5) 0.0654(14) Uani 1 1 d . . . . .
H00U H 0.763181 0.597390 0.705090 0.078 Uiso 1 1 calc R U . . .
C00V C 0.8337(6) 0.5485(2) 0.5702(6) 0.0698(15) Uani 1 1 d . . . . .
H00V H 0.828432 0.514789 0.600773 0.084 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
Fe01 C005 2.073(4) . ?
Fe01 C00A 2.034(4) . ?
Fe01 C00F 2.040(4) . ?
Fe01 C00H 2.047(4) . ?
Fe01 C00I 2.036(4) . ?
Fe01 C00K 2.035(4) . ?
Fe01 C00Q 2.033(4) . ?
Fe01 C00R 2.027(4) . ?
Fe01 C00U 2.041(5) . ?
Fe01 C00V 2.036(4) . ?
S002 C008 1.766(4) . ?
S002 C00E 1.761(4) . ?
N003 C004 1.408(4) . ?
N003 C007 1.443(4) . ?
N003 C00B 1.416(5) . ?
C004 C00D 1.396(5) . ?
C004 C00E 1.397(5) . ?
C005 C006 1.469(5) . ?
C005 C00F 1.422(5) . ?
C005 C00H 1.432(5) . ?
C006 C009 1.385(5) . ?
C006 C00C 1.401(5) . ?
C007 C00G 1.376(5) . ?
C007 C00L 1.392(5) . ?
C008 C00B 1.391(5) . ?
C008 C00N 1.377(5) . ?
C009 H009 0.9300 . ?
C009 C00L 1.381(5) . ?
C00A H00A 0.9300 . ?
C00A C00H 1.420(5) . ?
C00A C00I 1.397(5) . ?
C00B C00M 1.389(5) . ?
C00C H00C 0.9300 . ?
C00C C00G 1.377(5) . ?
C00D H00D 0.9300 . ?
C00D C00S 1.381(5) . ?
C00E C00J 1.393(5) . ?
C00F H00F 0.9300 . ?
C00F C00I 1.410(5) . ?
C00G H00G 0.9300 . ?
C00H H00H 0.9300 . ?
C00I H00I 0.9300 . ?
C00J H00J 0.9300 . ?
C00J C00P 1.361(6) . ?
C00K H00K 0.9300 . ?
C00K C00Q 1.383(6) . ?
C00K C00R 1.373(7) . ?
C00L H00L 0.9300 . ?
C00M H00M 0.9300 . ?
C00M C00O 1.381(6) . ?
C00N H00N 0.9300 . ?
C00N C00T 1.378(6) . ?
C00O H00O 0.9300 . ?
C00O C00T 1.375(6) . ?
C00P H00P 0.9300 . ?
C00P C00S 1.363(6) . ?
C00Q H00Q 0.9300 . ?
C00Q C00U 1.393(6) . ?
C00R H00R 0.9300 . ?
C00R C00V 1.401(6) . ?
C00S H00S 0.9300 . ?
C00T H00T 0.9300 . ?
C00U H00U 0.9300 . ?
C00U C00V 1.432(7) . ?
C00V H00V 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
C00A Fe01 C005 68.22(15) . . ?
C00A Fe01 C00F 67.83(16) . . ?
C00A Fe01 C00H 40.71(15) . . ?
C00A Fe01 C00I 40.15(16) . . ?
C00A Fe01 C00K 151.89(18) . . ?
C00A Fe01 C00U 128.27(19) . . ?
C00A Fe01 C00V 107.24(19) . . ?
C00F Fe01 C005 40.44(14) . . ?
C00F Fe01 C00H 68.12(15) . . ?
C00F Fe01 C00U 155.37(19) . . ?
C00H Fe01 C005 40.66(13) . . ?
C00I Fe01 C005 68.14(15) . . ?
C00I Fe01 C00F 40.46(15) . . ?
C00I Fe01 C00H 68.12(16) . . ?
C00I Fe01 C00U 163.77(19) . . ?
C00K Fe01 C005 127.90(17) . . ?
C00K Fe01 C00F 108.16(17) . . ?
C00K Fe01 C00H 165.99(17) . . ?
C00K Fe01 C00I 118.48(18) . . ?
C00K Fe01 C00U 66.88(19) . . ?
C00K Fe01 C00V 67.3(2) . . ?
C00Q Fe01 C005 110.38(16) . . ?
C00Q Fe01 C00A 166.33(18) . . ?
C00Q Fe01 C00F 120.59(17) . . ?
C00Q Fe01 C00H 129.43(17) . . ?
C00Q Fe01 C00I 153.11(18) . . ?
C00Q Fe01 C00K 39.73(17) . . ?
C00Q Fe01 C00U 40.00(18) . . ?
C00Q Fe01 C00V 68.2(2) . . ?
C00R Fe01 C005 162.98(18) . . ?
C00R Fe01 C00A 118.33(19) . . ?
C00R Fe01 C00F 124.93(18) . . ?
C00R Fe01 C00H 153.77(19) . . ?
C00R Fe01 C00I 105.99(19) . . ?
C00R Fe01 C00K 39.50(19) . . ?
C00R Fe01 C00Q 67.2(2) . . ?
C00R Fe01 C00U 67.7(2) . . ?
C00R Fe01 C00V 40.34(19) . . ?
C00U Fe01 C005 122.14(18) . . ?
C00U Fe01 C00H 110.48(17) . . ?
C00V Fe01 C005 156.08(19) . . ?
C00V Fe01 C00F 161.6(2) . . ?
C00V Fe01 C00H 120.53(18) . . ?
C00V Fe01 C00I 124.5(2) . . ?
C00V Fe01 C00U 41.13(19) . . ?
C00E S002 C008 100.18(17) . . ?
C004 N003 C007 118.4(3) . . ?
C004 N003 C00B 121.6(3) . . ?
C00B N003 C007 118.8(3) . . ?
C00D C004 N003 122.0(3) . . ?
C00D C004 C00E 117.6(3) . . ?
C00E C004 N003 120.4(3) . . ?
C006 C005 Fe01 133.0(2) . . ?
C00F C005 Fe01 68.5(2) . . ?
C00F C005 C006 127.6(3) . . ?
C00F C005 C00H 106.7(3) . . ?
C00H C005 Fe01 68.7(2) . . ?
C00H C005 C006 125.4(3) . . ?
C009 C006 C005 122.8(3) . . ?
C009 C006 C00C 117.7(3) . . ?
C00C C006 C005 119.3(3) . . ?
C00G C007 N003 118.1(3) . . ?
C00G C007 C00L 119.7(3) . . ?
C00L C007 N003 122.1(3) . . ?
C00B C008 S002 120.4(3) . . ?
C00N C008 S002 118.5(3) . . ?
C00N C008 C00B 121.0(4) . . ?
C006 C009 H009 119.2 . . ?
C00L C009 C006 121.6(3) . . ?
C00L C009 H009 119.2 . . ?
Fe01 C00A H00A 125.7 . . ?
C00H C00A Fe01 70.1(2) . . ?
C00H C00A H00A 125.7 . . ?
C00I C00A Fe01 70.0(2) . . ?
C00I C00A H00A 125.7 . . ?
C00I C00A C00H 108.6(3) . . ?
C008 C00B N003 120.3(3) . . ?
C00M C00B N003 121.7(3) . . ?
C00M C00B C008 118.0(3) . . ?
C006 C00C H00C 119.5 . . ?
C00G C00C C006 121.0(3) . . ?
C00G C00C H00C 119.5 . . ?
C004 C00D H00D 119.7 . . ?
C00S C00D C004 120.6(4) . . ?
C00S C00D H00D 119.7 . . ?
C004 C00E S002 120.3(3) . . ?
C00J C00E S002 118.8(3) . . ?
C00J C00E C004 120.7(4) . . ?
Fe01 C00F H00F 125.3 . . ?
C005 C00F Fe01 71.0(2) . . ?
C005 C00F H00F 125.6 . . ?
C00I C00F Fe01 69.6(2) . . ?
C00I C00F C005 108.8(3) . . ?
C00I C00F H00F 125.6 . . ?
C007 C00G C00C 120.3(3) . . ?
C007 C00G H00G 119.8 . . ?
C00C C00G H00G 119.8 . . ?
Fe01 C00H H00H 125.7 . . ?
C005 C00H Fe01 70.6(2) . . ?
C005 C00H H00H 126.1 . . ?
C00A C00H Fe01 69.2(2) . . ?
C00A C00H C005 107.8(3) . . ?
C00A C00H H00H 126.1 . . ?
Fe01 C00I H00I 125.9 . . ?
C00A C00I Fe01 69.8(2) . . ?
C00A C00I C00F 108.2(3) . . ?
C00A C00I H00I 125.9 . . ?
C00F C00I Fe01 69.9(2) . . ?
C00F C00I H00I 125.9 . . ?
C00E C00J H00J 119.9 . . ?
C00P C00J C00E 120.1(4) . . ?
C00P C00J H00J 119.9 . . ?
Fe01 C00K H00K 126.2 . . ?
C00Q C00K Fe01 70.0(2) . . ?
C00Q C00K H00K 125.4 . . ?
C00R C00K Fe01 69.9(3) . . ?
C00R C00K H00K 125.4 . . ?
C00R C00K C00Q 109.2(4) . . ?
C007 C00L H00L 120.2 . . ?
C009 C00L C007 119.6(4) . . ?
C009 C00L H00L 120.2 . . ?
C00B C00M H00M 119.7 . . ?
C00O C00M C00B 120.6(4) . . ?
C00O C00M H00M 119.7 . . ?
C008 C00N H00N 119.8 . . ?
C008 C00N C00T 120.4(4) . . ?
C00T C00N H00N 119.8 . . ?
C00M C00O H00O 119.7 . . ?
C00T C00O C00M 120.7(4) . . ?
C00T C00O H00O 119.7 . . ?
C00J C00P H00P 120.0 . . ?
C00J C00P C00S 120.1(4) . . ?
C00S C00P H00P 120.0 . . ?
Fe01 C00Q H00Q 125.1 . . ?
C00K C00Q Fe01 70.2(3) . . ?
C00K C00Q H00Q 126.0 . . ?
C00K C00Q C00U 108.0(4) . . ?
C00U C00Q Fe01 70.3(3) . . ?
C00U C00Q H00Q 126.0 . . ?
Fe01 C00R H00R 125.3 . . ?
C00K C00R Fe01 70.6(3) . . ?
C00K C00R H00R 125.6 . . ?
C00K C00R C00V 108.9(4) . . ?
C00V C00R Fe01 70.2(3) . . ?
C00V C00R H00R 125.6 . . ?
C00D C00S H00S 119.6 . . ?
C00P C00S C00D 120.9(4) . . ?
C00P C00S H00S 119.6 . . ?
C00N C00T H00T 120.4 . . ?
C00O C00T C00N 119.2(4) . . ?
C00O C00T H00T 120.4 . . ?
Fe01 C00U H00U 126.4 . . ?
C00Q C00U Fe01 69.7(3) . . ?
C00Q C00U H00U 126.2 . . ?
C00Q C00U C00V 107.7(4) . . ?
C00V C00U Fe01 69.3(3) . . ?
C00V C00U H00U 126.2 . . ?
Fe01 C00V H00V 125.6 . . ?
C00R C00V Fe01 69.5(3) . . ?
C00R C00V C00U 106.2(4) . . ?
C00R C00V H00V 126.9 . . ?
C00U C00V Fe01 69.6(3) . . ?
C00U C00V H00V 126.9 . . ?

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
Fe01 C005 C006 C009 -63.9(5) . . . . ?
Fe01 C005 C006 C00C 120.8(3) . . . . ?
Fe01 C005 C00F C00I 59.6(3) . . . . ?
Fe01 C005 C00H C00A -59.4(3) . . . . ?
Fe01 C00A C00H C005 60.3(3) . . . . ?
Fe01 C00A C00I C00F -59.6(3) . . . . ?
Fe01 C00F C00I C00A 59.6(3) . . . . ?
Fe01 C00K C00Q C00U 60.4(3) . . . . ?
Fe01 C00K C00R C00V -60.0(3) . . . . ?
Fe01 C00Q C00U C00V 59.1(3) . . . . ?
Fe01 C00R C00V C00U -60.2(3) . . . . ?
Fe01 C00U C00V C00R 60.2(3) . . . . ?
S002 C008 C00B N003 -4.2(5) . . . . ?
S002 C008 C00B C00M 174.5(3) . . . . ?
S002 C008 C00N C00T -172.9(3) . . . . ?
S002 C00E C00J C00P 172.0(3) . . . . ?
N003 C004 C00D C00S -176.6(3) . . . . ?
N003 C004 C00E S002 4.2(5) . . . . ?
N003 C004 C00E C00J 179.0(3) . . . . ?
N003 C007 C00G C00C -177.9(3) . . . . ?
N003 C007 C00L C009 177.1(4) . . . . ?
N003 C00B C00M C00O 177.8(4) . . . . ?
C004 N003 C007 C00G 93.0(4) . . . . ?
C004 N003 C007 C00L -84.7(4) . . . . ?
C004 N003 C00B C008 -32.5(5) . . . . ?
C004 N003 C00B C00M 148.9(4) . . . . ?
C004 C00D C00S C00P -2.1(6) . . . . ?
C004 C00E C00J C00P -2.8(6) . . . . ?
C005 C006 C009 C00L -174.9(4) . . . . ?
C005 C006 C00C C00G 174.4(3) . . . . ?
C005 C00F C00I Fe01 -60.5(3) . . . . ?
C005 C00F C00I C00A -0.9(4) . . . . ?
C006 C005 C00F Fe01 128.4(4) . . . . ?
C006 C005 C00F C00I -171.9(3) . . . . ?
C006 C005 C00H Fe01 -128.4(3) . . . . ?
C006 C005 C00H C00A 172.2(3) . . . . ?
C006 C009 C00L C007 0.4(6) . . . . ?
C006 C00C C00G C007 1.0(5) . . . . ?
C007 N003 C004 C00D 18.2(5) . . . . ?
C007 N003 C004 C00E -159.6(3) . . . . ?
C007 N003 C00B C008 159.7(3) . . . . ?
C007 N003 C00B C00M -19.0(5) . . . . ?
C008 S002 C00E C004 -31.2(3) . . . . ?
C008 S002 C00E C00J 153.9(3) . . . . ?
C008 C00B C00M C00O -0.9(6) . . . . ?
C008 C00N C00T C00O -2.4(6) . . . . ?
C009 C006 C00C C00G -1.2(5) . . . . ?
C00B N003 C004 C00D -149.7(3) . . . . ?
C00B N003 C004 C00E 32.5(5) . . . . ?
C00B N003 C007 C00G -98.8(4) . . . . ?
C00B N003 C007 C00L 83.5(5) . . . . ?
C00B C008 C00N C00T 2.9(6) . . . . ?
C00B C00M C00O C00T 1.4(7) . . . . ?
C00C C006 C009 C00L 0.5(6) . . . . ?
C00D C004 C00E S002 -173.7(3) . . . . ?
C00D C004 C00E C00J 1.1(5) . . . . ?
C00E S002 C008 C00B 31.2(3) . . . . ?
C00E S002 C008 C00N -153.0(3) . . . . ?
C00E C004 C00D C00S 1.3(5) . . . . ?
C00E C00J C00P C00S 2.1(6) . . . . ?
C00F C005 C006 C009 -158.8(4) . . . . ?
C00F C005 C006 C00C 25.9(5) . . . . ?
C00F C005 C00H Fe01 58.2(3) . . . . ?
C00F C005 C00H C00A -1.2(4) . . . . ?
C00G C007 C00L C009 -0.6(6) . . . . ?
C00H C005 C006 C009 29.1(5) . . . . ?
C00H C005 C006 C00C -146.2(4) . . . . ?
C00H C005 C00F Fe01 -58.3(3) . . . . ?
C00H C005 C00F C00I 1.3(4) . . . . ?
C00H C00A C00I Fe01 59.7(3) . . . . ?
C00H C00A C00I C00F 0.1(5) . . . . ?
C00I C00A C00H Fe01 -59.7(3) . . . . ?
C00I C00A C00H C005 0.7(5) . . . . ?
C00J C00P C00S C00D 0.4(6) . . . . ?
C00K C00Q C00U Fe01 -60.4(3) . . . . ?
C00K C00Q C00U C00V -1.3(5) . . . . ?
C00K C00R C00V Fe01 60.2(3) . . . . ?
C00K C00R C00V C00U 0.0(5) . . . . ?
C00L C007 C00G C00C -0.1(5) . . . . ?
C00M C00O C00T C00N 0.3(7) . . . . ?
C00N C008 C00B N003 -179.9(3) . . . . ?
C00N C008 C00B C00M -1.2(6) . . . . ?
C00Q C00K C00R Fe01 59.2(3) . . . . ?
C00Q C00K C00R C00V -0.8(5) . . . . ?
C00Q C00U C00V Fe01 -59.4(3) . . . . ?
C00Q C00U C00V C00R 0.8(5) . . . . ?
C00R C00K C00Q Fe01 -59.1(3) . . . . ?
C00R C00K C00Q C00U 1.3(5) . . . . ?

_olex2_submission_original_sample_id RM678
_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 3.019
_oxdiff_exptl_absorpt_empirical_full_min 0.327
####################################################################### 
# 
# 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_rm683
_audit_block_doi                 10.5517/ccdc.csd.cc2j0pr0
_database_code_depnum_ccdc_archive 'CCDC 2324372'
loop_
_audit_author_name
_audit_author_address
'NIKHIL JI TIWARI'
;IIT Indore
India
;
_audit_update_record             
;
2024-01-09 deposited with the CCDC.	2025-02-03 downloaded from the CCDC.
;
_audit_creation_date             2023-07-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        paraphenothiazene
_chemical_formula_moiety         'C28 H21 Fe N O2 S'
_chemical_formula_sum            'C28 H21 Fe N O2 S'
_chemical_formula_weight         491.37
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   14.5069(4)
_cell_length_b                   11.4203(4)
_cell_length_c                   13.8306(4)
_cell_angle_alpha                90
_cell_angle_beta                 104.564(3)
_cell_angle_gamma                90
_cell_volume                     2217.73(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10505
_cell_measurement_temperature    293
_cell_measurement_theta_max      28.9580
_cell_measurement_theta_min      3.5100
_shelx_estimated_absorpt_T_max   0.831
_shelx_estimated_absorpt_T_min   0.756
_exptl_absorpt_coefficient_mu    0.801
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67071
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.115a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic orangish red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0564
_diffrn_reflns_av_unetI/netI     0.0386
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.922
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            27175
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.922
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.313
_diffrn_reflns_theta_min         3.406
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0309
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.922
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     19.00  44.00   0.50   14.00    --   18.33-129.00 135.00   50
  2  ω     25.00  50.00   0.50   14.00    --   18.33-140.00 -37.00   50
  3  ω    -75.00 -50.00   0.50   14.00    --  -19.42 129.00-151.00   50
  4  ω    -85.00 -60.00   0.50   14.00    --  -19.42 140.00  21.00   50
  5  ω    -39.00 -13.00   0.50   14.00    --   18.33 -77.00 -60.00   52
  6  ω    -34.00  62.00   0.50   14.00    --   18.33 -19.00 -30.00  192
  7  ω     -7.00  91.00   0.50   14.00    --   18.33  37.00-180.00  196
  8  ω     10.00  37.00   0.50   14.00    --   18.33 -77.00 -60.00   54
  9  ω     60.00  94.00   0.50   14.00    --   18.33 178.00  90.00   68
 10  ω     40.00  91.00   0.50   14.00    --   18.33 178.00  60.00  102
 11  ω     60.00  85.00   0.50   14.00    --   18.33 178.00 120.00   50
 12  ω     49.00  94.00   0.50   14.00    --   18.33 178.00 -30.00   90
 13  ω    -32.00  10.00   0.50   14.00    --  -19.42 -77.00   0.00   84
 14  ω     -6.00  19.00   0.50   14.00    --  -19.42  77.00  90.00   50
 15  ω    -14.00  11.00   0.50   14.00    --  -19.42 -77.00 120.00   50
 16  ω    -25.00   0.00   0.50   14.00    --  -19.42  77.00 -90.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0247640000
_diffrn_orient_matrix_UB_12      0.0540683000
_diffrn_orient_matrix_UB_13      0.0082503000
_diffrn_orient_matrix_UB_21      -0.0419617000
_diffrn_orient_matrix_UB_22      0.0282847000
_diffrn_orient_matrix_UB_23      0.0053987000
_diffrn_orient_matrix_UB_31      0.0132861000
_diffrn_orient_matrix_UB_32      -0.0114853000
_diffrn_orient_matrix_UB_33      0.0520740000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4401
_reflns_number_total             5600
_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 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.400
_refine_diff_density_min         -0.385
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         5600
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0450
_refine_ls_restrained_S_all      1.053
_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)+(0.0493P)²+1.2293P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1115
_refine_ls_wR_factor_ref         0.1226
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C15(H15), C14(H14), C23(H23), C20(H20), C22(H22), C18(H18), C21(H21),
 C11(H11), C17(H17), C2(H2), C8(H8), C9(H9), C10(H10), C5(H5), C4(H4), C3(H3),
 C26(H26), C27(H27), C25(H25), C28(H28), C24(H24)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.40277(2) 0.15947(3) 0.32185(2) 0.03714(11) Uani 1 1 d . . . . .
S1 S 1.04688(4) 0.43902(7) 0.75847(5) 0.0599(2) Uani 1 1 d . . . . .
N1 N 0.84477(12) 0.36482(17) 0.64564(14) 0.0405(4) Uani 1 1 d . . . . .
O1 O 1.10866(16) 0.5384(2) 0.76671(18) 0.0935(9) Uani 1 1 d . . . . .
O2 O 1.08528(15) 0.3389(2) 0.81796(18) 0.0859(8) Uani 1 1 d . . . . .
C19 C 0.46099(14) 0.24400(19) 0.45328(15) 0.0354(4) Uani 1 1 d . . . . .
C16 C 0.56213(14) 0.27262(19) 0.49783(14) 0.0345(4) Uani 1 1 d . . . . .
C13 C 0.74917(14) 0.33153(19) 0.59279(16) 0.0366(5) Uani 1 1 d . . . . .
C1 C 0.85371(15) 0.4290(2) 0.73383(16) 0.0407(5) Uani 1 1 d . . . . .
C15 C 0.59733(15) 0.3837(2) 0.48767(16) 0.0381(5) Uani 1 1 d . . . . .
H15 H 0.557769 0.439253 0.448937 0.046 Uiso 1 1 calc R U . . .
C14 C 0.69038(15) 0.4128(2) 0.53432(16) 0.0392(5) Uani 1 1 d . . . . .
H14 H 0.713257 0.487315 0.526221 0.047 Uiso 1 1 calc R U . . .
C23 C 0.41206(16) 0.1410(2) 0.47059(16) 0.0404(5) Uani 1 1 d . . . . .
H23 H 0.438908 0.078002 0.510468 0.048 Uiso 1 1 calc R U . . .
C12 C 0.91581(16) 0.3559(2) 0.59448(18) 0.0409(5) Uani 1 1 d . . . . .
C20 C 0.39251(16) 0.3165(2) 0.38773(19) 0.0463(6) Uani 1 1 d . . . . .
H20 H 0.404301 0.389438 0.363393 0.056 Uiso 1 1 calc R U . . .
C22 C 0.31530(16) 0.1510(2) 0.41650(18) 0.0489(6) Uani 1 1 d . . . . .
H22 H 0.267868 0.095672 0.414817 0.059 Uiso 1 1 calc R U . . .
C18 C 0.71683(16) 0.2197(2) 0.60291(18) 0.0457(6) Uani 1 1 d . . . . .
H18 H 0.756823 0.164354 0.641527 0.055 Uiso 1 1 calc R U . . .
C21 C 0.30357(16) 0.2581(2) 0.36626(19) 0.0518(6) Uani 1 1 d . . . . .
H21 H 0.246867 0.286306 0.325531 0.062 Uiso 1 1 calc R U . . .
C11 C 0.89602(19) 0.3085(2) 0.4979(2) 0.0517(6) Uani 1 1 d . . . . .
H11 H 0.835327 0.279761 0.469083 0.062 Uiso 1 1 calc R U . . .
C17 C 0.62372(16) 0.1911(2) 0.55455(18) 0.0451(6) Uani 1 1 d . . . . .
H17 H 0.602001 0.115385 0.560262 0.054 Uiso 1 1 calc R U . . .
C6 C 0.94109(17) 0.4776(2) 0.78672(18) 0.0500(6) Uani 1 1 d . . . . .
C7 C 1.00899(16) 0.3948(2) 0.63492(19) 0.0475(6) Uani 1 1 d . . . . .
C2 C 0.77547(18) 0.4481(3) 0.77283(19) 0.0556(7) Uani 1 1 d . . . . .
H2 H 0.716925 0.415853 0.740642 0.067 Uiso 1 1 calc R U . . .
C8 C 1.07658(19) 0.3915(3) 0.5794(2) 0.0630(8) Uani 1 1 d . . . . .
H8 H 1.137433 0.420547 0.606943 0.076 Uiso 1 1 calc R U . . .
C9 C 1.0549(2) 0.3464(3) 0.4852(3) 0.0670(8) Uani 1 1 d . . . . .
H9 H 1.100467 0.344344 0.448502 0.080 Uiso 1 1 calc R U . . .
C10 C 0.9641(2) 0.3035(3) 0.4449(2) 0.0623(7) Uani 1 1 d . . . . .
H10 H 0.949135 0.270954 0.381257 0.075 Uiso 1 1 calc R U . . .
C5 C 0.9456(2) 0.5465(3) 0.8710(2) 0.0697(9) Uani 1 1 d . . . . .
H5 H 1.003184 0.580928 0.903335 0.084 Uiso 1 1 calc R U . . .
C4 C 0.8679(3) 0.5645(3) 0.9071(2) 0.0786(10) Uani 1 1 d . . . . .
H4 H 0.872026 0.610127 0.963776 0.094 Uiso 1 1 calc R U . . .
C3 C 0.7827(2) 0.5135(3) 0.8579(2) 0.0717(9) Uani 1 1 d . . . . .
H3 H 0.729249 0.523661 0.882609 0.086 Uiso 1 1 calc R U . . .
C26 C 0.3560(3) 0.1399(3) 0.1713(2) 0.0779(10) Uani 1 1 d . . . . .
H26 H 0.300978 0.171998 0.130262 0.093 Uiso 1 1 calc R U . . .
C27 C 0.3606(3) 0.0356(3) 0.2154(3) 0.0822(11) Uani 1 1 d . . . . .
H27 H 0.309982 -0.015673 0.211688 0.099 Uiso 1 1 calc R U . . .
C25 C 0.4415(4) 0.1924(4) 0.1941(3) 0.0959(14) Uani 1 1 d . . . . .
H25 H 0.455117 0.266043 0.172427 0.115 Uiso 1 1 calc R U . . .
C28 C 0.4542(5) 0.0173(4) 0.2677(3) 0.1123(19) Uani 1 1 d . . . . .
H28 H 0.478123 -0.049297 0.304189 0.135 Uiso 1 1 calc R U . . .
C24 C 0.5065(3) 0.1175(7) 0.2558(3) 0.123(2) Uani 1 1 d . . . . .
H24 H 0.570938 0.131070 0.283420 0.148 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 C19 2.0438(19) . ?
Fe1 C23 2.038(2) . ?
Fe1 C20 2.034(2) . ?
Fe1 C22 2.042(3) . ?
Fe1 C21 2.040(3) . ?
Fe1 C26 2.034(3) . ?
Fe1 C27 2.023(3) . ?
Fe1 C25 2.020(3) . ?
Fe1 C28 2.008(3) . ?
Fe1 C24 2.004(4) . ?
S1 O1 1.433(2) . ?
S1 O2 1.437(2) . ?
S1 C6 1.733(3) . ?
S1 C7 1.733(3) . ?
N1 C13 1.447(2) . ?
N1 C1 1.401(3) . ?
N1 C12 1.393(3) . ?
C19 C16 1.478(3) . ?
C19 C23 1.425(3) . ?
C19 C20 1.429(3) . ?
C16 C15 1.387(3) . ?
C16 C17 1.389(3) . ?
C13 C14 1.377(3) . ?
C13 C18 1.380(3) . ?
C1 C6 1.409(3) . ?
C1 C2 1.391(4) . ?
C15 H15 0.9300 . ?
C15 C14 1.383(3) . ?
C14 H14 0.9300 . ?
C23 H23 0.9300 . ?
C23 C22 1.419(3) . ?
C12 C11 1.403(4) . ?
C12 C7 1.399(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.416(3) . ?
C22 H22 0.9300 . ?
C22 C21 1.396(4) . ?
C18 H18 0.9300 . ?
C18 C17 1.387(3) . ?
C21 H21 0.9300 . ?
C11 H11 0.9300 . ?
C11 C10 1.370(4) . ?
C17 H17 0.9300 . ?
C6 C5 1.394(4) . ?
C7 C8 1.389(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.375(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.362(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.384(4) . ?
C10 H10 0.9300 . ?
C5 H5 0.9300 . ?
C5 C4 1.358(5) . ?
C4 H4 0.9300 . ?
C4 C3 1.382(4) . ?
C3 H3 0.9300 . ?
C26 H26 0.9300 . ?
C26 C27 1.332(5) . ?
C26 C25 1.343(5) . ?
C27 H27 0.9300 . ?
C27 C28 1.385(6) . ?
C25 H25 0.9300 . ?
C25 C24 1.394(7) . ?
C28 H28 0.9300 . ?
C28 C24 1.406(7) . ?
C24 H24 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
C23 Fe1 C19 40.87(9) . . ?
C23 Fe1 C22 40.72(9) . . ?
C23 Fe1 C21 68.03(10) . . ?
C20 Fe1 C19 41.02(9) . . ?
C20 Fe1 C23 68.47(10) . . ?
C20 Fe1 C22 68.13(11) . . ?
C20 Fe1 C21 40.69(10) . . ?
C22 Fe1 C19 68.70(9) . . ?
C21 Fe1 C19 68.68(9) . . ?
C21 Fe1 C22 39.99(11) . . ?
C26 Fe1 C19 156.84(13) . . ?
C26 Fe1 C23 160.44(13) . . ?
C26 Fe1 C20 120.82(13) . . ?
C26 Fe1 C22 123.37(14) . . ?
C26 Fe1 C21 106.85(14) . . ?
C27 Fe1 C19 163.66(14) . . ?
C27 Fe1 C23 126.39(13) . . ?
C27 Fe1 C20 154.15(15) . . ?
C27 Fe1 C22 108.08(13) . . ?
C27 Fe1 C21 119.86(14) . . ?
C27 Fe1 C26 38.35(14) . . ?
C25 Fe1 C19 123.12(14) . . ?
C25 Fe1 C23 160.03(16) . . ?
C25 Fe1 C20 107.18(15) . . ?
C25 Fe1 C22 157.57(18) . . ?
C25 Fe1 C21 122.22(18) . . ?
C25 Fe1 C26 38.68(16) . . ?
C25 Fe1 C27 66.01(16) . . ?
C28 Fe1 C19 127.17(17) . . ?
C28 Fe1 C23 110.84(13) . . ?
C28 Fe1 C20 162.9(2) . . ?
C28 Fe1 C22 123.3(2) . . ?
C28 Fe1 C21 156.2(2) . . ?
C28 Fe1 C26 65.75(16) . . ?
C28 Fe1 C27 40.19(19) . . ?
C28 Fe1 C25 67.27(19) . . ?
C24 Fe1 C19 109.17(14) . . ?
C24 Fe1 C23 124.63(17) . . ?
C24 Fe1 C20 124.2(2) . . ?
C24 Fe1 C22 160.0(2) . . ?
C24 Fe1 C21 159.4(3) . . ?
C24 Fe1 C26 66.60(17) . . ?
C24 Fe1 C27 68.02(19) . . ?
C24 Fe1 C25 40.5(2) . . ?
C24 Fe1 C28 41.0(2) . . ?
O1 S1 O2 116.12(15) . . ?
O1 S1 C6 110.61(16) . . ?
O1 S1 C7 110.25(14) . . ?
O2 S1 C6 108.13(14) . . ?
O2 S1 C7 108.31(15) . . ?
C6 S1 C7 102.54(11) . . ?
C1 N1 C13 116.39(19) . . ?
C12 N1 C13 117.52(18) . . ?
C12 N1 C1 124.22(18) . . ?
C16 C19 Fe1 128.32(15) . . ?
C23 C19 Fe1 69.36(11) . . ?
C23 C19 C16 126.63(19) . . ?
C23 C19 C20 106.80(19) . . ?
C20 C19 Fe1 69.12(12) . . ?
C20 C19 C16 126.5(2) . . ?
C15 C16 C19 120.79(19) . . ?
C15 C16 C17 117.99(18) . . ?
C17 C16 C19 121.2(2) . . ?
C14 C13 N1 119.54(19) . . ?
C14 C13 C18 120.50(19) . . ?
C18 C13 N1 119.94(19) . . ?
N1 C1 C6 122.2(2) . . ?
C2 C1 N1 120.93(19) . . ?
C2 C1 C6 116.9(2) . . ?
C16 C15 H15 119.5 . . ?
C14 C15 C16 120.9(2) . . ?
C14 C15 H15 119.5 . . ?
C13 C14 C15 120.0(2) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
Fe1 C23 H23 126.2 . . ?
C19 C23 Fe1 69.77(12) . . ?
C19 C23 H23 125.9 . . ?
C22 C23 Fe1 69.76(13) . . ?
C22 C23 C19 108.3(2) . . ?
C22 C23 H23 125.9 . . ?
N1 C12 C11 120.8(2) . . ?
N1 C12 C7 122.5(2) . . ?
C7 C12 C11 116.7(2) . . ?
Fe1 C20 H20 125.9 . . ?
C19 C20 Fe1 69.86(13) . . ?
C19 C20 H20 125.9 . . ?
C21 C20 Fe1 69.87(14) . . ?
C21 C20 C19 108.1(2) . . ?
C21 C20 H20 125.9 . . ?
Fe1 C22 H22 126.3 . . ?
C23 C22 Fe1 69.52(13) . . ?
C23 C22 H22 125.9 . . ?
C21 C22 Fe1 69.93(15) . . ?
C21 C22 C23 108.3(2) . . ?
C21 C22 H22 125.9 . . ?
C13 C18 H18 120.5 . . ?
C13 C18 C17 118.9(2) . . ?
C17 C18 H18 120.5 . . ?
Fe1 C21 H21 126.3 . . ?
C20 C21 Fe1 69.44(14) . . ?
C20 C21 H21 125.7 . . ?
C22 C21 Fe1 70.08(15) . . ?
C22 C21 C20 108.5(2) . . ?
C22 C21 H21 125.7 . . ?
C12 C11 H11 119.3 . . ?
C10 C11 C12 121.5(2) . . ?
C10 C11 H11 119.3 . . ?
C16 C17 H17 119.2 . . ?
C18 C17 C16 121.6(2) . . ?
C18 C17 H17 119.2 . . ?
C1 C6 S1 121.0(2) . . ?
C5 C6 S1 118.3(2) . . ?
C5 C6 C1 120.2(3) . . ?
C12 C7 S1 121.4(2) . . ?
C8 C7 S1 117.36(19) . . ?
C8 C7 C12 121.0(2) . . ?
C1 C2 H2 119.2 . . ?
C3 C2 C1 121.5(3) . . ?
C3 C2 H2 119.2 . . ?
C7 C8 H8 119.6 . . ?
C9 C8 C7 120.9(3) . . ?
C9 C8 H8 119.6 . . ?
C8 C9 H9 120.4 . . ?
C8 C9 C10 119.1(3) . . ?
C10 C9 H9 120.4 . . ?
C11 C10 C9 120.7(3) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C6 C5 H5 119.2 . . ?
C4 C5 C6 121.6(3) . . ?
C4 C5 H5 119.2 . . ?
C5 C4 H4 120.8 . . ?
C5 C4 C3 118.5(3) . . ?
C3 C4 H4 120.8 . . ?
C2 C3 C4 121.1(3) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
Fe1 C26 H26 126.6 . . ?
C27 C26 Fe1 70.36(18) . . ?
C27 C26 H26 124.6 . . ?
C27 C26 C25 110.8(4) . . ?
C25 C26 Fe1 70.10(18) . . ?
C25 C26 H26 124.6 . . ?
Fe1 C27 H27 124.8 . . ?
C26 C27 Fe1 71.28(18) . . ?
C26 C27 H27 126.2 . . ?
C26 C27 C28 107.7(4) . . ?
C28 C27 Fe1 69.4(2) . . ?
C28 C27 H27 126.2 . . ?
Fe1 C25 H25 125.3 . . ?
C26 C25 Fe1 71.2(2) . . ?
C26 C25 H25 125.9 . . ?
C26 C25 C24 108.2(4) . . ?
C24 C25 Fe1 69.1(2) . . ?
C24 C25 H25 125.9 . . ?
Fe1 C28 H28 125.6 . . ?
C27 C28 Fe1 70.5(2) . . ?
C27 C28 H28 126.2 . . ?
C27 C28 C24 107.6(4) . . ?
C24 C28 Fe1 69.3(2) . . ?
C24 C28 H28 126.2 . . ?
Fe1 C24 H24 124.5 . . ?
C25 C24 Fe1 70.3(2) . . ?
C25 C24 C28 105.7(4) . . ?
C25 C24 H24 127.2 . . ?
C28 C24 Fe1 69.7(2) . . ?
C28 C24 H24 127.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 C19 C16 C15 98.9(2) . . . . ?
Fe1 C19 C16 C17 -83.9(3) . . . . ?
Fe1 C19 C23 C22 -59.35(16) . . . . ?
Fe1 C19 C20 C21 59.62(17) . . . . ?
Fe1 C23 C22 C21 -59.40(18) . . . . ?
Fe1 C20 C21 C22 59.35(18) . . . . ?
Fe1 C22 C21 C20 -58.96(18) . . . . ?
Fe1 C26 C27 C28 -60.1(2) . . . . ?
Fe1 C26 C25 C24 59.5(3) . . . . ?
Fe1 C27 C28 C24 -59.6(3) . . . . ?
Fe1 C25 C24 C28 61.1(3) . . . . ?
Fe1 C28 C24 C25 -61.5(3) . . . . ?
S1 C6 C5 C4 -169.2(3) . . . . ?
S1 C7 C8 C9 173.1(2) . . . . ?
N1 C13 C14 C15 -176.7(2) . . . . ?
N1 C13 C18 C17 177.6(2) . . . . ?
N1 C1 C6 S1 -11.8(3) . . . . ?
N1 C1 C6 C5 176.3(2) . . . . ?
N1 C1 C2 C3 -178.2(3) . . . . ?
N1 C12 C11 C10 177.3(2) . . . . ?
N1 C12 C7 S1 8.8(3) . . . . ?
N1 C12 C7 C8 -175.8(2) . . . . ?
O1 S1 C6 C1 142.4(2) . . . . ?
O1 S1 C6 C5 -45.6(3) . . . . ?
O1 S1 C7 C12 -141.3(2) . . . . ?
O1 S1 C7 C8 43.2(3) . . . . ?
O2 S1 C6 C1 -89.4(2) . . . . ?
O2 S1 C6 C5 82.6(3) . . . . ?
O2 S1 C7 C12 90.6(2) . . . . ?
O2 S1 C7 C8 -84.9(2) . . . . ?
C19 C16 C15 C14 176.0(2) . . . . ?
C19 C16 C17 C18 -175.1(2) . . . . ?
C19 C23 C22 Fe1 59.36(16) . . . . ?
C19 C23 C22 C21 0.0(3) . . . . ?
C19 C20 C21 Fe1 -59.61(17) . . . . ?
C19 C20 C21 C22 -0.3(3) . . . . ?
C16 C19 C23 Fe1 -123.1(2) . . . . ?
C16 C19 C23 C22 177.6(2) . . . . ?
C16 C19 C20 Fe1 122.9(2) . . . . ?
C16 C19 C20 C21 -177.5(2) . . . . ?
C16 C15 C14 C13 -0.8(4) . . . . ?
C13 N1 C1 C6 -173.0(2) . . . . ?
C13 N1 C1 C2 6.5(3) . . . . ?
C13 N1 C12 C11 -4.4(3) . . . . ?
C13 N1 C12 C7 174.5(2) . . . . ?
C13 C18 C17 C16 -1.1(4) . . . . ?
C1 N1 C13 C14 78.7(3) . . . . ?
C1 N1 C13 C18 -99.9(3) . . . . ?
C1 N1 C12 C11 -168.3(2) . . . . ?
C1 N1 C12 C7 10.6(3) . . . . ?
C1 C6 C5 C4 2.9(5) . . . . ?
C1 C2 C3 C4 1.0(5) . . . . ?
C15 C16 C17 C18 2.2(4) . . . . ?
C14 C13 C18 C17 -1.0(4) . . . . ?
C23 C19 C16 C15 -169.5(2) . . . . ?
C23 C19 C16 C17 7.7(3) . . . . ?
C23 C19 C20 Fe1 -59.39(15) . . . . ?
C23 C19 C20 C21 0.2(3) . . . . ?
C23 C22 C21 Fe1 59.14(17) . . . . ?
C23 C22 C21 C20 0.2(3) . . . . ?
C12 N1 C13 C14 -86.4(3) . . . . ?
C12 N1 C13 C18 95.0(3) . . . . ?
C12 N1 C1 C6 -9.0(4) . . . . ?
C12 N1 C1 C2 170.5(2) . . . . ?
C12 C11 C10 C9 -0.6(4) . . . . ?
C12 C7 C8 C9 -2.4(4) . . . . ?
C20 C19 C16 C15 7.8(3) . . . . ?
C20 C19 C16 C17 -175.0(2) . . . . ?
C20 C19 C23 Fe1 59.24(16) . . . . ?
C20 C19 C23 C22 -0.1(3) . . . . ?
C18 C13 C14 C15 1.9(4) . . . . ?
C11 C12 C7 S1 -172.23(19) . . . . ?
C11 C12 C7 C8 3.1(4) . . . . ?
C17 C16 C15 C14 -1.3(3) . . . . ?
C6 S1 C7 C12 -23.5(2) . . . . ?
C6 S1 C7 C8 161.0(2) . . . . ?
C6 C1 C2 C3 1.3(4) . . . . ?
C6 C5 C4 C3 -0.5(5) . . . . ?
C7 S1 C6 C1 24.8(2) . . . . ?
C7 S1 C6 C5 -163.1(2) . . . . ?
C7 C12 C11 C10 -1.7(4) . . . . ?
C7 C8 C9 C10 0.1(5) . . . . ?
C2 C1 C6 S1 168.7(2) . . . . ?
C2 C1 C6 C5 -3.2(4) . . . . ?
C8 C9 C10 C11 1.4(5) . . . . ?
C5 C4 C3 C2 -1.4(6) . . . . ?
C26 C27 C28 Fe1 61.3(2) . . . . ?
C26 C27 C28 C24 1.7(4) . . . . ?
C26 C25 C24 Fe1 -60.8(3) . . . . ?
C26 C25 C24 C28 0.3(4) . . . . ?
C27 C26 C25 Fe1 -58.7(3) . . . . ?
C27 C26 C25 C24 0.8(4) . . . . ?
C27 C28 C24 Fe1 60.3(2) . . . . ?
C27 C28 C24 C25 -1.2(4) . . . . ?
C25 C26 C27 Fe1 58.5(3) . . . . ?
C25 C26 C27 C28 -1.6(4) . . . . ?

_olex2_submission_original_sample_id rm683
_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 2.992
_oxdiff_exptl_absorpt_empirical_full_min 0.327
####################################################################### 
# 
# 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_rm677
_audit_block_doi                 10.5517/ccdc.csd.cc2j0pv3
_database_code_depnum_ccdc_archive 'CCDC 2324375'
loop_
_audit_author_name
_audit_author_address
'NIKHIL JI TIWARI'
;IIT Indore
India
;
_audit_update_record             
;
2024-07-14 deposited with the CCDC.	2025-02-03 downloaded from the CCDC.
;
_audit_creation_date             2024-07-15
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        PhenoSulpho
_chemical_formula_moiety         'C28 H21 Fe N O2 S'
_chemical_formula_sum            'C28 H21 Fe N O2 S'
_chemical_formula_weight         491.37
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.0450(4)
_cell_length_b                   15.2700(5)
_cell_length_c                   14.1055(4)
_cell_angle_alpha                90
_cell_angle_beta                 94.779(3)
_cell_angle_gamma                90
_cell_volume                     2370.72(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6026
_cell_measurement_temperature    298
_cell_measurement_theta_max      27.1190
_cell_measurement_theta_min      3.4830
_shelx_estimated_absorpt_T_max   0.431
_shelx_estimated_absorpt_T_min   0.349
_exptl_absorpt_coefficient_mu    0.749
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71807
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.115a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic pinkish pink'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   pinkish
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          1.78
_exptl_crystal_size_mid          1.54
_exptl_crystal_size_min          1.35
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0683
_diffrn_reflns_av_unetI/netI     0.0644
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.898
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20172
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.898
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.155
_diffrn_reflns_theta_min         3.191
_diffrn_ambient_temperature      298.00
_diffrn_detector_area_resol_mean 16.0309
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.898
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     27.00  52.00   0.50   10.00    --   18.01-146.00 136.00   50
  2  ω     14.00  39.00   0.50   10.00    --   18.01-125.00 -56.00   50
  3  ω    -86.00 -57.00   0.50   10.00    --  -19.26 146.00-171.00   58
  4  ω    -74.00 -49.00   0.50   10.00    --  -19.26 125.00  21.00   50
  5  ω    -49.00  38.00   0.50   10.00    --   18.01 -57.00  90.00  174
  6  ω    -50.00  39.00   0.50   10.00    --   18.01 -57.00 -30.00  178
  7  ω     14.00  87.00   0.50   10.00    --   18.01  57.00-120.00  146
  8  ω    -86.00 -60.00   0.50   10.00    --  -19.26 -77.00  60.00   52
  9  ω    -39.00 -14.00   0.50   10.00    --  -19.26 -81.00  11.12   50
 10  ω    -27.00   3.00   0.50   10.00    --  -19.26 -77.00  60.00   60
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3773
_reflns_number_total             5737
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.332
_refine_diff_density_min         -0.389
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         5737
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0893
_refine_ls_R_factor_gt           0.0522
_refine_ls_restrained_S_all      1.047
_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)+(0.0613P)²+0.2607P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1223
_refine_ls_wR_factor_ref         0.1467
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Ternary CH refined with riding coordinates:
 C00C(H00C), C00F(H00F), C00H(H00H), C00M(H00M)
2.b Aromatic/amide H refined with riding coordinates:
 C00E(H00E), C00G(H00G), C00I(H00I), C00J(H00J), C00K(H00K), C00L(H00L),
 C00N(H00N), C00O(H00O), C00P(H00P), C00Q(H00Q), C00R(H00R), C00T(H00T),
 C00U(H00U), C00V(H00V), C00W(H00W), C00X(H00X), C00Y(H00Y)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe01 Fe 0.20026(3) 0.84817(2) 0.64848(2) 0.04088(15) Uani 1 1 d . . . . .
S002 S 0.72420(7) 0.70040(6) 0.72317(5) 0.0559(2) Uani 1 1 d . . . . .
N003 N 0.46755(19) 0.63417(14) 0.74308(14) 0.0377(5) Uani 1 1 d . . . . .
C004 C 0.5474(2) 0.63584(16) 0.82577(17) 0.0361(6) Uani 1 1 d . . . . .
O005 O 0.7047(3) 0.79285(15) 0.72522(16) 0.0871(9) Uani 1 1 d . . . . .
C006 C 0.2761(2) 0.76955(17) 0.75455(17) 0.0388(6) Uani 1 1 d . . . . .
C007 C 0.3425(2) 0.61015(18) 0.75329(16) 0.0394(6) Uani 1 1 d . . . . .
C008 C 0.2528(2) 0.67474(17) 0.75811(16) 0.0364(6) Uani 1 1 d . . . . .
C009 C 0.5072(3) 0.63499(17) 0.65136(18) 0.0398(6) Uani 1 1 d . . . . .
C00A C 0.6702(2) 0.65556(16) 0.82418(19) 0.0412(6) Uani 1 1 d . . . . .
O00B O 0.8454(2) 0.6710(2) 0.7131(2) 0.1017(10) Uani 1 1 d . . . . .
C00C C 0.1986(3) 0.83485(19) 0.79123(19) 0.0495(7) Uani 1 1 d . . . . .
H00C H 0.126653 0.823215 0.825464 0.059 Uiso 1 1 calc R U . . .
C00D C 0.6257(3) 0.65681(17) 0.63380(19) 0.0435(7) Uani 1 1 d . . . . .
C00E C 0.5057(3) 0.61547(19) 0.91396(18) 0.0469(7) Uani 1 1 d . . . . .
H00E H 0.423592 0.604497 0.918521 0.056 Uiso 1 1 calc R U . . .
C00F C 0.3677(3) 0.81687(19) 0.7100(2) 0.0499(7) Uani 1 1 d . . . . .
H00F H 0.433646 0.790623 0.677262 0.060 Uiso 1 1 calc R U . . .
C00G C 0.1351(3) 0.64460(19) 0.76590(18) 0.0455(7) Uani 1 1 d . . . . .
H00G H 0.073171 0.685394 0.769485 0.055 Uiso 1 1 calc R U . . .
C00H C 0.3460(3) 0.9076(2) 0.7190(2) 0.0570(8) Uani 1 1 d . . . . .
H00H H 0.394491 0.954725 0.693891 0.068 Uiso 1 1 calc R U . . .
C00I C 0.3138(3) 0.52194(19) 0.75682(19) 0.0503(7) Uani 1 1 d . . . . .
H00I H 0.374895 0.480335 0.753836 0.060 Uiso 1 1 calc R U . . .
C00J C 0.7073(3) 0.6280(2) 0.9907(2) 0.0609(9) Uani 1 1 d . . . . .
H00J H 0.760073 0.624138 1.045450 0.073 Uiso 1 1 calc R U . . .
C00K C 0.1961(3) 0.4951(2) 0.7647(2) 0.0565(8) Uani 1 1 d . . . . .
H00K H 0.177239 0.435888 0.767388 0.068 Uiso 1 1 calc R U . . .
C00L C 0.5862(3) 0.6115(2) 0.99469(19) 0.0579(8) Uani 1 1 d . . . . .
H00L H 0.557129 0.597421 1.052795 0.070 Uiso 1 1 calc R U . . .
C00M C 0.2431(3) 0.9188(2) 0.7691(2) 0.0553(8) Uani 1 1 d . . . . .
H00M H 0.207080 0.974972 0.785171 0.066 Uiso 1 1 calc R U . . .
C00N C 0.4263(3) 0.6147(2) 0.57242(19) 0.0556(8) Uani 1 1 d . . . . .
H00N H 0.345783 0.601318 0.580936 0.067 Uiso 1 1 calc R U . . .
C00O C 0.1069(3) 0.5576(2) 0.7685(2) 0.0519(7) Uani 1 1 d . . . . .
H00O H 0.026757 0.540447 0.772910 0.062 Uiso 1 1 calc R U . . .
C00P C 0.7501(3) 0.64995(18) 0.9062(2) 0.0538(8) Uani 1 1 d . . . . .
H00P H 0.832429 0.661240 0.903057 0.065 Uiso 1 1 calc R U . . .
C00Q C 0.6630(3) 0.6549(2) 0.5419(2) 0.0610(9) Uani 1 1 d . . . . .
H00Q H 0.743340 0.667567 0.532155 0.073 Uiso 1 1 calc R U . . .
C00R C 0.4660(4) 0.6145(2) 0.4819(2) 0.0726(10) Uani 1 1 d . . . . .
H00R H 0.411513 0.600359 0.430388 0.087 Uiso 1 1 calc R U . . .
C00T C 0.5837(4) 0.6348(2) 0.4664(2) 0.0738(11) Uani 1 1 d . . . . .
H00T H 0.608767 0.634668 0.405053 0.089 Uiso 1 1 calc R U . . .
C00U C 0.0706(4) 0.9136(3) 0.5658(2) 0.0803(12) Uani 1 1 d . . . . .
H00U H 0.035970 0.967102 0.579926 0.096 Uiso 1 1 calc R U . . .
C00V C 0.1944(4) 0.8116(3) 0.5099(2) 0.0755(11) Uani 1 1 d . . . . .
H00V H 0.257297 0.785532 0.480258 0.091 Uiso 1 1 calc R U . . .
C00W C 0.1729(4) 0.9009(2) 0.5162(2) 0.0698(10) Uani 1 1 d . . . . .
H00W H 0.219240 0.944883 0.491399 0.084 Uiso 1 1 calc R U . . .
C00X C 0.1062(5) 0.7685(3) 0.5552(3) 0.0905(15) Uani 1 1 d . . . . .
H00X H 0.099201 0.708138 0.561131 0.109 Uiso 1 1 calc R U . . .
C00Y C 0.0295(4) 0.8304(4) 0.5905(3) 0.0984(16) Uani 1 1 d . . . . .
H00Y H -0.037246 0.818654 0.624445 0.118 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
Fe01 C006 2.043(2) . ?
Fe01 C00C 2.026(3) . ?
Fe01 C00F 2.033(3) . ?
Fe01 C00H 2.034(3) . ?
Fe01 C00M 2.037(3) . ?
Fe01 C00U 2.033(3) . ?
Fe01 C00V 2.029(3) . ?
Fe01 C00W 2.031(3) . ?
Fe01 C00X 2.015(3) . ?
Fe01 C00Y 2.010(4) . ?
S002 O005 1.429(3) . ?
S002 C00A 1.731(3) . ?
S002 O00B 1.430(3) . ?
S002 C00D 1.728(3) . ?
N003 C004 1.403(3) . ?
N003 C007 1.448(3) . ?
N003 C009 1.400(3) . ?
C004 C00A 1.391(4) . ?
C004 C00E 1.397(4) . ?
C006 C008 1.472(4) . ?
C006 C00C 1.438(4) . ?
C006 C00F 1.431(4) . ?
C007 C008 1.403(4) . ?
C007 C00I 1.385(4) . ?
C008 C00G 1.392(4) . ?
C009 C00D 1.393(4) . ?
C009 C00N 1.403(4) . ?
C00A C00P 1.398(4) . ?
C00C H00C 0.9800 . ?
C00C C00M 1.417(4) . ?
C00D C00Q 1.392(4) . ?
C00E H00E 0.9300 . ?
C00E C00L 1.386(4) . ?
C00F H00F 0.9800 . ?
C00F C00H 1.414(4) . ?
C00G H00G 0.9300 . ?
C00G C00O 1.366(4) . ?
C00H H00H 0.9800 . ?
C00H C00M 1.398(5) . ?
C00I H00I 0.9300 . ?
C00I C00K 1.376(4) . ?
C00J H00J 0.9300 . ?
C00J C00L 1.366(4) . ?
C00J C00P 1.360(5) . ?
C00K H00K 0.9300 . ?
C00K C00O 1.376(4) . ?
C00L H00L 0.9300 . ?
C00M H00M 0.9800 . ?
C00N H00N 0.9300 . ?
C00N C00R 1.384(4) . ?
C00O H00O 0.9300 . ?
C00P H00P 0.9300 . ?
C00Q H00Q 0.9300 . ?
C00Q C00T 1.357(5) . ?
C00R H00R 0.9300 . ?
C00R C00T 1.372(5) . ?
C00T H00T 0.9300 . ?
C00U H00U 0.9300 . ?
C00U C00W 1.392(5) . ?
C00U C00Y 1.403(6) . ?
C00V H00V 0.9300 . ?
C00V C00W 1.387(5) . ?
C00V C00X 1.376(6) . ?
C00W H00W 0.9300 . ?
C00X H00X 0.9300 . ?
C00X C00Y 1.388(6) . ?
C00Y H00Y 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
C00C Fe01 C006 41.40(11) . . ?
C00C Fe01 C00F 68.62(13) . . ?
C00C Fe01 C00H 68.35(13) . . ?
C00C Fe01 C00M 40.82(11) . . ?
C00C Fe01 C00U 123.73(14) . . ?
C00C Fe01 C00V 158.14(15) . . ?
C00C Fe01 C00W 160.05(14) . . ?
C00F Fe01 C006 41.11(11) . . ?
C00F Fe01 C00H 40.70(12) . . ?
C00F Fe01 C00M 68.19(13) . . ?
C00F Fe01 C00U 158.88(17) . . ?
C00H Fe01 C006 69.20(11) . . ?
C00H Fe01 C00M 40.18(13) . . ?
C00M Fe01 C006 69.31(11) . . ?
C00U Fe01 C006 159.29(16) . . ?
C00U Fe01 C00H 123.51(17) . . ?
C00U Fe01 C00M 108.81(15) . . ?
C00V Fe01 C006 121.50(14) . . ?
C00V Fe01 C00F 107.54(15) . . ?
C00V Fe01 C00H 123.66(17) . . ?
C00V Fe01 C00M 159.59(17) . . ?
C00V Fe01 C00U 67.55(15) . . ?
C00V Fe01 C00W 39.96(14) . . ?
C00W Fe01 C006 157.85(14) . . ?
C00W Fe01 C00F 123.04(15) . . ?
C00W Fe01 C00H 108.85(15) . . ?
C00W Fe01 C00M 124.33(14) . . ?
C00W Fe01 C00U 40.06(15) . . ?
C00X Fe01 C006 106.33(14) . . ?
C00X Fe01 C00C 122.81(17) . . ?
C00X Fe01 C00F 122.52(18) . . ?
C00X Fe01 C00H 158.8(2) . . ?
C00X Fe01 C00M 159.4(2) . . ?
C00X Fe01 C00U 67.78(18) . . ?
C00X Fe01 C00V 39.77(17) . . ?
C00X Fe01 C00W 67.06(16) . . ?
C00Y Fe01 C006 122.14(16) . . ?
C00Y Fe01 C00C 107.77(16) . . ?
C00Y Fe01 C00F 158.5(2) . . ?
C00Y Fe01 C00H 159.5(2) . . ?
C00Y Fe01 C00M 123.8(2) . . ?
C00Y Fe01 C00U 40.61(18) . . ?
C00Y Fe01 C00V 67.47(19) . . ?
C00Y Fe01 C00W 67.49(17) . . ?
C00Y Fe01 C00X 40.33(18) . . ?
O005 S002 C00A 108.14(14) . . ?
O005 S002 O00B 117.14(18) . . ?
O005 S002 C00D 107.97(14) . . ?
O00B S002 C00A 110.32(15) . . ?
O00B S002 C00D 110.11(17) . . ?
C00D S002 C00A 102.07(13) . . ?
C004 N003 C007 117.4(2) . . ?
C009 N003 C004 123.0(2) . . ?
C009 N003 C007 117.9(2) . . ?
C00A C004 N003 122.5(2) . . ?
C00A C004 C00E 117.2(2) . . ?
C00E C004 N003 120.4(2) . . ?
C008 C006 Fe01 122.76(16) . . ?
C00C C006 Fe01 68.66(14) . . ?
C00C C006 C008 124.0(3) . . ?
C00F C006 Fe01 69.07(15) . . ?
C00F C006 C008 130.0(3) . . ?
C00F C006 C00C 105.8(2) . . ?
C008 C007 N003 120.6(2) . . ?
C00I C007 N003 118.2(2) . . ?
C00I C007 C008 121.2(3) . . ?
C007 C008 C006 124.3(2) . . ?
C00G C008 C006 119.6(2) . . ?
C00G C008 C007 116.0(2) . . ?
N003 C009 C00N 120.3(3) . . ?
C00D C009 N003 122.5(2) . . ?
C00D C009 C00N 117.2(3) . . ?
C004 C00A S002 120.13(19) . . ?
C004 C00A C00P 121.5(3) . . ?
C00P C00A S002 117.9(2) . . ?
Fe01 C00C H00C 125.7 . . ?
C006 C00C Fe01 69.94(15) . . ?
C006 C00C H00C 125.7 . . ?
C00M C00C Fe01 70.01(16) . . ?
C00M C00C C006 108.7(3) . . ?
C00M C00C H00C 125.7 . . ?
C009 C00D S002 120.4(2) . . ?
C00Q C00D S002 118.1(2) . . ?
C00Q C00D C009 121.0(3) . . ?
C004 C00E H00E 119.8 . . ?
C00L C00E C004 120.3(3) . . ?
C00L C00E H00E 119.8 . . ?
Fe01 C00F H00F 125.5 . . ?
C006 C00F Fe01 69.82(15) . . ?
C006 C00F H00F 125.5 . . ?
C00H C00F Fe01 69.71(16) . . ?
C00H C00F C006 108.9(3) . . ?
C00H C00F H00F 125.5 . . ?
C008 C00G H00G 118.6 . . ?
C00O C00G C008 122.7(3) . . ?
C00O C00G H00G 118.6 . . ?
Fe01 C00H H00H 125.8 . . ?
C00F C00H Fe01 69.59(16) . . ?
C00F C00H H00H 125.8 . . ?
C00M C00H Fe01 70.00(18) . . ?
C00M C00H C00F 108.4(3) . . ?
C00M C00H H00H 125.8 . . ?
C007 C00I H00I 119.6 . . ?
C00K C00I C007 120.8(3) . . ?
C00K C00I H00I 119.6 . . ?
C00L C00J H00J 120.2 . . ?
C00P C00J H00J 120.2 . . ?
C00P C00J C00L 119.6(3) . . ?
C00I C00K H00K 120.6 . . ?
C00O C00K C00I 118.8(3) . . ?
C00O C00K H00K 120.6 . . ?
C00E C00L H00L 119.3 . . ?
C00J C00L C00E 121.4(3) . . ?
C00J C00L H00L 119.3 . . ?
Fe01 C00M H00M 125.9 . . ?
C00C C00M Fe01 69.17(15) . . ?
C00C C00M H00M 125.9 . . ?
C00H C00M Fe01 69.82(18) . . ?
C00H C00M C00C 108.2(3) . . ?
C00H C00M H00M 125.9 . . ?
C009 C00N H00N 119.9 . . ?
C00R C00N C009 120.2(3) . . ?
C00R C00N H00N 119.9 . . ?
C00G C00O C00K 120.5(3) . . ?
C00G C00O H00O 119.8 . . ?
C00K C00O H00O 119.8 . . ?
C00A C00P H00P 120.1 . . ?
C00J C00P C00A 119.9(3) . . ?
C00J C00P H00P 120.1 . . ?
C00D C00Q H00Q 119.5 . . ?
C00T C00Q C00D 121.0(3) . . ?
C00T C00Q H00Q 119.5 . . ?
C00N C00R H00R 119.2 . . ?
C00T C00R C00N 121.6(3) . . ?
C00T C00R H00R 119.2 . . ?
C00Q C00T C00R 118.9(3) . . ?
C00Q C00T H00T 120.5 . . ?
C00R C00T H00T 120.5 . . ?
Fe01 C00U H00U 126.3 . . ?
C00W C00U Fe01 69.91(19) . . ?
C00W C00U H00U 126.6 . . ?
C00W C00U C00Y 106.9(4) . . ?
C00Y C00U Fe01 68.84(19) . . ?
C00Y C00U H00U 126.6 . . ?
Fe01 C00V H00V 125.9 . . ?
C00W C00V Fe01 70.13(18) . . ?
C00W C00V H00V 126.0 . . ?
C00X C00V Fe01 69.6(2) . . ?
C00X C00V H00V 126.0 . . ?
C00X C00V C00W 108.0(4) . . ?
Fe01 C00W H00W 126.0 . . ?
C00U C00W Fe01 70.02(18) . . ?
C00U C00W H00W 125.7 . . ?
C00V C00W Fe01 69.91(18) . . ?
C00V C00W C00U 108.6(4) . . ?
C00V C00W H00W 125.7 . . ?
Fe01 C00X H00X 125.6 . . ?
C00V C00X Fe01 70.6(2) . . ?
C00V C00X H00X 125.7 . . ?
C00V C00X C00Y 108.5(4) . . ?
C00Y C00X Fe01 69.6(2) . . ?
C00Y C00X H00X 125.7 . . ?
Fe01 C00Y H00Y 125.0 . . ?
C00U C00Y Fe01 70.6(2) . . ?
C00U C00Y H00Y 126.0 . . ?
C00X C00Y Fe01 70.0(2) . . ?
C00X C00Y C00U 108.0(4) . . ?
C00X C00Y H00Y 126.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe01 C006 C008 C007 117.5(2) . . . . ?
Fe01 C006 C008 C00G -61.9(3) . . . . ?
Fe01 C006 C00C C00M -59.48(19) . . . . ?
Fe01 C006 C00F C00H 58.90(19) . . . . ?
Fe01 C00C C00M C00H -59.1(2) . . . . ?
Fe01 C00F C00H C00M 59.5(2) . . . . ?
Fe01 C00H C00M C00C 58.68(19) . . . . ?
Fe01 C00U C00W C00V 59.4(2) . . . . ?
Fe01 C00U C00Y C00X -60.3(2) . . . . ?
Fe01 C00V C00W C00U -59.5(2) . . . . ?
Fe01 C00V C00X C00Y 59.6(3) . . . . ?
Fe01 C00X C00Y C00U 60.6(3) . . . . ?
S002 C00A C00P C00J 169.9(2) . . . . ?
S002 C00D C00Q C00T -169.4(3) . . . . ?
N003 C004 C00A S002 13.0(3) . . . . ?
N003 C004 C00A C00P -174.8(2) . . . . ?
N003 C004 C00E C00L 175.8(3) . . . . ?
N003 C007 C008 C006 -0.7(3) . . . . ?
N003 C007 C008 C00G 178.7(2) . . . . ?
N003 C007 C00I C00K -178.8(2) . . . . ?
N003 C009 C00D S002 -10.0(4) . . . . ?
N003 C009 C00D C00Q 178.4(2) . . . . ?
N003 C009 C00N C00R -179.2(3) . . . . ?
C004 N003 C007 C008 98.2(3) . . . . ?
C004 N003 C007 C00I -82.6(3) . . . . ?
C004 N003 C009 C00D -14.6(4) . . . . ?
C004 N003 C009 C00N 166.4(3) . . . . ?
C004 C00A C00P C00J -2.5(4) . . . . ?
C004 C00E C00L C00J 0.5(5) . . . . ?
O005 S002 C00A C004 83.6(2) . . . . ?
O005 S002 C00A C00P -88.9(2) . . . . ?
O005 S002 C00D C009 -85.2(2) . . . . ?
O005 S002 C00D C00Q 86.7(3) . . . . ?
C006 C008 C00G C00O 179.3(2) . . . . ?
C006 C00C C00M Fe01 59.44(18) . . . . ?
C006 C00C C00M C00H 0.4(3) . . . . ?
C006 C00F C00H Fe01 -58.97(19) . . . . ?
C006 C00F C00H C00M 0.5(3) . . . . ?
C007 N003 C004 C00A 178.2(2) . . . . ?
C007 N003 C004 C00E -0.4(4) . . . . ?
C007 N003 C009 C00D -179.8(2) . . . . ?
C007 N003 C009 C00N 1.2(4) . . . . ?
C007 C008 C00G C00O -0.2(4) . . . . ?
C007 C00I C00K C00O 0.3(4) . . . . ?
C008 C006 C00C Fe01 -115.9(2) . . . . ?
C008 C006 C00C C00M -175.4(2) . . . . ?
C008 C006 C00F Fe01 115.8(2) . . . . ?
C008 C006 C00F C00H 174.7(2) . . . . ?
C008 C007 C00I C00K 0.3(4) . . . . ?
C008 C00G C00O C00K 0.9(4) . . . . ?
C009 N003 C004 C00A 12.9(4) . . . . ?
C009 N003 C004 C00E -165.7(2) . . . . ?
C009 N003 C007 C008 -95.7(3) . . . . ?
C009 N003 C007 C00I 83.4(3) . . . . ?
C009 C00D C00Q C00T 2.4(4) . . . . ?
C009 C00N C00R C00T -0.7(5) . . . . ?
C00A S002 C00D C009 28.7(2) . . . . ?
C00A S002 C00D C00Q -159.5(2) . . . . ?
C00A C004 C00E C00L -2.9(4) . . . . ?
O00B S002 C00A C004 -147.1(2) . . . . ?
O00B S002 C00A C00P 40.4(3) . . . . ?
O00B S002 C00D C009 145.8(2) . . . . ?
O00B S002 C00D C00Q -42.3(3) . . . . ?
C00C C006 C008 C007 -157.6(2) . . . . ?
C00C C006 C008 C00G 23.0(3) . . . . ?
C00C C006 C00F Fe01 -59.15(17) . . . . ?
C00C C006 C00F C00H -0.3(3) . . . . ?
C00D S002 C00A C004 -30.1(2) . . . . ?
C00D S002 C00A C00P 157.4(2) . . . . ?
C00D C009 C00N C00R 1.7(4) . . . . ?
C00D C00Q C00T C00R -1.2(5) . . . . ?
C00E C004 C00A S002 -168.3(2) . . . . ?
C00E C004 C00A C00P 3.9(4) . . . . ?
C00F C006 C008 C007 28.3(4) . . . . ?
C00F C006 C008 C00G -151.1(3) . . . . ?
C00F C006 C00C Fe01 59.42(18) . . . . ?
C00F C006 C00C C00M -0.1(3) . . . . ?
C00F C00H C00M Fe01 -59.2(2) . . . . ?
C00F C00H C00M C00C -0.5(3) . . . . ?
C00I C007 C008 C006 -179.8(2) . . . . ?
C00I C007 C008 C00G -0.4(3) . . . . ?
C00I C00K C00O C00G -0.9(4) . . . . ?
C00L C00J C00P C00A 0.0(5) . . . . ?
C00N C009 C00D S002 169.0(2) . . . . ?
C00N C009 C00D C00Q -2.6(4) . . . . ?
C00N C00R C00T C00Q 0.4(6) . . . . ?
C00P C00J C00L C00E 1.0(5) . . . . ?
C00V C00X C00Y Fe01 -60.2(2) . . . . ?
C00V C00X C00Y C00U 0.5(4) . . . . ?
C00W C00U C00Y Fe01 59.8(2) . . . . ?
C00W C00U C00Y C00X -0.5(4) . . . . ?
C00W C00V C00X Fe01 -59.9(2) . . . . ?
C00W C00V C00X C00Y -0.3(4) . . . . ?
C00X C00V C00W Fe01 59.5(2) . . . . ?
C00X C00V C00W C00U 0.0(4) . . . . ?
C00Y C00U C00W Fe01 -59.2(2) . . . . ?
C00Y C00U C00W C00V 0.3(4) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 146.4 42.1 ?
2 0.000 0.500 0.500 146.4 42.1 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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
;
####################################################################### 
# 
# 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_rm-676
_audit_block_doi                 10.5517/ccdc.csd.cc2j0ps1
_database_code_depnum_ccdc_archive 'CCDC 2324373'
loop_
_audit_author_name
_audit_author_address
'NIKHIL JI TIWARI'
;IIT Indore
India
;
_audit_update_record             
;
2024-01-09 deposited with the CCDC.	2025-02-03 downloaded from the CCDC.
;
_audit_creation_date             2023-02-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        PhenoThia
_chemical_formula_moiety         'C28 H21 Fe N S'
_chemical_formula_sum            'C28 H21 Fe N S'
_chemical_formula_weight         459.37
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         C28H21FeNS
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           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                   7.6760(3)
_cell_length_b                   10.4925(3)
_cell_length_c                   13.5049(6)
_cell_angle_alpha                90
_cell_angle_beta                 102.663(4)
_cell_angle_gamma                90
_cell_volume                     1061.23(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4234
_cell_measurement_temperature    298
_cell_measurement_theta_max      28.3700
_cell_measurement_theta_min      3.9140
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.825
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.26465
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.115a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic orangish orange'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             476
_exptl_crystal_size_max          1.35
_exptl_crystal_size_mid          1.17
_exptl_crystal_size_min          1.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1301
_diffrn_reflns_av_unetI/netI     0.1392
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.865
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8197
_diffrn_reflns_point_group_measured_fraction_full 0.897
_diffrn_reflns_point_group_measured_fraction_max 0.759
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.238
_diffrn_reflns_theta_min         3.092
_diffrn_ambient_temperature      298
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0309
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.865
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -52.00  36.00   1.00   35.00    --   18.09 -16.00 -23.00   88
  2  ω      6.00  31.00   1.00   35.00    --   18.09  16.00 145.00   25
  3  ω    -55.00 -30.00   1.00   35.00    --  -19.42 -16.00 -23.00   25
  4  ω      0.00  26.00   1.00   35.00    --  -19.42  16.00 145.00   26
  5  ω     -3.00  87.00   1.00   35.00    --   18.09  57.00 -30.00   90
  6  ω     69.00  94.00   1.00   35.00    --   18.09 178.00   0.00   25
  7  ω    -20.00  59.00   1.00   35.00    --   18.09 -99.00  90.00   79
  8  ω     -6.00  19.00   1.00   35.00    --   18.09 -77.00  90.00   25
  9  ω     35.00  60.00   1.00   35.00    --   18.09 -99.00 -30.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0760502000
_diffrn_orient_matrix_UB_12      -0.0056146000
_diffrn_orient_matrix_UB_13      -0.0404914000
_diffrn_orient_matrix_UB_21      -0.0530531000
_diffrn_orient_matrix_UB_22      -0.0157440000
_diffrn_orient_matrix_UB_23      0.0351337000
_diffrn_orient_matrix_UB_31      -0.0192377000
_diffrn_orient_matrix_UB_32      0.0655029000
_diffrn_orient_matrix_UB_33      0.0049790000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.669
_reflns_Friedel_fraction_full    0.800
_reflns_Friedel_fraction_max     0.642
_reflns_number_gt                2955
_reflns_number_total             4388
_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 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.555
_refine_diff_density_min         -1.111
_refine_diff_density_rms         0.111
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.39(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         4388
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1171
_refine_ls_R_factor_gt           0.0701
_refine_ls_restrained_S_all      1.033
_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)+(0.1223P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1679
_refine_ls_wR_factor_ref         0.2275
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C005(H005), C008(H008), C009(H009), C00B(H00B), C00C(H00C), C00D(H00D),
 C00F(H00F), C00G(H00G), C00H(H00H), C00J(H00J), C00K(H00K), C00L(H00L),
 C00N(H00N), C00O(H00O), C00P(H00P), C00Q(H00Q), C00R(H00R), C00S(H00S),
 C00T(H00T), C00U(H00U), C00V(H00V)
;
_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
Fe01 Fe 0.74029(14) 0.72752(9) 0.47254(8) 0.0392(4) Uani 1 1 d . . . . .
S002 S 0.1738(5) 0.0793(2) 0.1405(2) 0.0531(7) Uani 1 1 d . . . . .
C003 C 0.3856(10) 0.6228(7) 0.3238(6) 0.0328(16) Uani 1 1 d . . . . .
N004 N 0.1785(11) 0.3643(6) 0.1498(5) 0.0362(17) Uani 1 1 d . . . . .
C005 C 0.3413(11) 0.5028(7) 0.2796(5) 0.0309(16) Uani 1 1 d . . . . .
H005 H 0.392288 0.429927 0.313068 0.037 Uiso 1 1 calc R U . . .
C006 C 0.2537(11) 0.3130(8) 0.0725(6) 0.0342(17) Uani 1 1 d . . . . .
C007 C 0.5069(11) 0.6285(7) 0.4235(6) 0.0336(16) Uani 1 1 d . . . . .
C008 C 0.4966(11) 0.7101(8) 0.5066(6) 0.0381(18) Uani 1 1 d . . . . .
H008 H 0.414112 0.775280 0.505278 0.046 Uiso 1 1 calc R U . . .
C009 C 0.1467(13) 0.6000(9) 0.1349(7) 0.046(2) Uani 1 1 d . . . . .
H009 H 0.068442 0.592782 0.071957 0.056 Uiso 1 1 calc R U . . .
C00A C 0.2231(12) 0.4916(7) 0.1870(6) 0.0368(18) Uani 1 1 d . . . . .
C00B C 0.3254(15) 0.1288(9) -0.0202(8) 0.052(2) Uani 1 1 d . . . . .
H00B H 0.319375 0.041391 -0.031640 0.062 Uiso 1 1 calc R U . . .
C00C C -0.2585(17) 0.3207(14) 0.2228(8) 0.068(3) Uani 1 1 d . . . . .
H00C H -0.345836 0.369392 0.243009 0.082 Uiso 1 1 calc R U . . .
C00D C 0.3058(11) 0.7293(9) 0.2711(6) 0.0436(18) Uani 1 1 d . . . . .
H00D H 0.332097 0.809766 0.299231 0.052 Uiso 1 1 calc R U . . .
C00E C 0.0235(13) 0.3060(9) 0.1716(6) 0.0378(19) Uani 1 1 d . . . . .
C00F C 0.3350(14) 0.3900(9) 0.0108(7) 0.048(2) Uani 1 1 d . . . . .
H00F H 0.337826 0.478016 0.019238 0.058 Uiso 1 1 calc R U . . .
C00G C 0.6541(13) 0.5427(8) 0.4606(7) 0.042(2) Uani 1 1 d . . . . .
H00G H 0.691479 0.478285 0.422802 0.051 Uiso 1 1 calc R U . . .
C00H C 0.1897(12) 0.7185(10) 0.1788(7) 0.049(2) Uani 1 1 d . . . . .
H00H H 0.139052 0.791430 0.145268 0.058 Uiso 1 1 calc R U . . .
C00I C 0.2533(13) 0.1823(8) 0.0580(7) 0.039(2) Uani 1 1 d . . . . .
C00J C 0.7326(15) 0.5712(9) 0.5628(7) 0.049(2) Uani 1 1 d . . . . .
H00J H 0.830053 0.530484 0.603563 0.059 Uiso 1 1 calc R U . . .
C00K C 0.6325(16) 0.6756(9) 0.5915(7) 0.051(3) Uani 1 1 d . . . . .
H00K H 0.653548 0.714063 0.655048 0.062 Uiso 1 1 calc R U . . .
C00L C -0.1109(15) 0.3795(10) 0.1987(8) 0.051(2) Uani 1 1 d . . . . .
H00L H -0.101480 0.467845 0.200531 0.061 Uiso 1 1 calc R U . . .
C00M C 0.0015(15) 0.1741(9) 0.1674(7) 0.044(2) Uani 1 1 d . . . . .
C00N C 0.4105(16) 0.3355(11) -0.0622(8) 0.060(3) Uani 1 1 d . . . . .
H00N H 0.467369 0.386970 -0.101415 0.071 Uiso 1 1 calc R U . . .
C00O C 0.4035(14) 0.2056(10) -0.0783(7) 0.056(3) Uani 1 1 d . . . . .
H00O H 0.452571 0.170705 -0.129346 0.067 Uiso 1 1 calc R U . . .
C00P C -0.1485(19) 0.1169(12) 0.1885(8) 0.065(3) Uani 1 1 d . . . . .
H00P H -0.162172 0.028947 0.183296 0.078 Uiso 1 1 calc R U . . .
C00Q C 0.904(2) 0.8785(14) 0.5191(12) 0.085(5) Uani 1 1 d . . . . .
H00Q H 0.920815 0.919239 0.581634 0.103 Uiso 1 1 calc R U . . .
C00R C 0.775(2) 0.9106(11) 0.4342(13) 0.079(4) Uani 1 1 d . . . . .
H00R H 0.688957 0.974213 0.430095 0.095 Uiso 1 1 calc R U . . .
C00S C -0.2751(17) 0.1890(13) 0.2167(9) 0.074(4) Uani 1 1 d . . . . .
H00S H -0.374653 0.149908 0.232140 0.088 Uiso 1 1 calc R U . . .
C00T C 0.797(2) 0.8295(19) 0.3559(10) 0.100(6) Uani 1 1 d . . . . .
H00T H 0.730622 0.829941 0.289316 0.119 Uiso 1 1 calc R U . . .
C00U C 1.000(2) 0.7811(17) 0.4980(13) 0.088(4) Uani 1 1 d . . . . .
H00U H 1.093498 0.742799 0.543828 0.106 Uiso 1 1 calc R U . . .
C00V C 0.940(2) 0.7455(16) 0.3983(14) 0.102(6) Uani 1 1 d . . . . .
H00V H 0.985055 0.679643 0.364929 0.123 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
Fe01 C007 2.051(8) . ?
Fe01 C008 2.030(7) . ?
Fe01 C00G 2.044(8) . ?
Fe01 C00J 2.052(9) . ?
Fe01 C00K 2.035(8) . ?
Fe01 C00Q 2.034(11) . ?
Fe01 C00R 2.021(11) . ?
Fe01 C00T 2.027(11) . ?
Fe01 C00U 2.027(13) . ?
Fe01 C00V 2.019(11) . ?
S002 C00I 1.754(9) . ?
S002 C00M 1.756(11) . ?
C003 C005 1.403(10) . ?
C003 C007 1.461(12) . ?
C003 C00D 1.393(12) . ?
N004 C006 1.405(10) . ?
N004 C00A 1.442(9) . ?
N004 C00E 1.425(11) . ?
C005 H005 0.9300 . ?
C005 C00A 1.380(12) . ?
C006 C00F 1.402(12) . ?
C006 C00I 1.386(12) . ?
C007 C008 1.427(10) . ?
C007 C00G 1.445(12) . ?
C008 H008 0.9300 . ?
C008 C00K 1.417(14) . ?
C009 H009 0.9300 . ?
C009 C00A 1.397(12) . ?
C009 C00H 1.386(14) . ?
C00B H00B 0.9300 . ?
C00B C00I 1.412(12) . ?
C00B C00O 1.353(14) . ?
C00C H00C 0.9300 . ?
C00C C00L 1.390(16) . ?
C00C C00S 1.389(19) . ?
C00D H00D 0.9300 . ?
C00D C00H 1.368(12) . ?
C00E C00L 1.399(13) . ?
C00E C00M 1.393(12) . ?
C00F H00F 0.9300 . ?
C00F C00N 1.373(12) . ?
C00G H00G 0.9300 . ?
C00G C00J 1.411(13) . ?
C00H H00H 0.9300 . ?
C00J H00J 0.9300 . ?
C00J C00K 1.439(14) . ?
C00K H00K 0.9300 . ?
C00L H00L 0.9300 . ?
C00M C00P 1.382(15) . ?
C00N H00N 0.9300 . ?
C00N C00O 1.379(15) . ?
C00O H00O 0.9300 . ?
C00P H00P 0.9300 . ?
C00P C00S 1.350(19) . ?
C00Q H00Q 0.9300 . ?
C00Q C00R 1.38(2) . ?
C00Q C00U 1.33(2) . ?
C00R H00R 0.9300 . ?
C00R C00T 1.40(2) . ?
C00S H00S 0.9300 . ?
C00T H00T 0.9300 . ?
C00T C00V 1.43(2) . ?
C00U H00U 0.9300 . ?
C00U C00V 1.38(2) . ?
C00V H00V 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
C007 Fe01 C00J 69.5(4) . . ?
C008 Fe01 C007 40.9(3) . . ?
C008 Fe01 C00G 68.5(3) . . ?
C008 Fe01 C00J 69.2(4) . . ?
C008 Fe01 C00K 40.8(4) . . ?
C008 Fe01 C00Q 122.5(5) . . ?
C00G Fe01 C007 41.3(3) . . ?
C00G Fe01 C00J 40.3(4) . . ?
C00K Fe01 C007 69.0(4) . . ?
C00K Fe01 C00G 68.1(3) . . ?
C00K Fe01 C00J 41.2(4) . . ?
C00Q Fe01 C007 158.5(6) . . ?
C00Q Fe01 C00G 158.6(6) . . ?
C00Q Fe01 C00J 122.4(6) . . ?
C00Q Fe01 C00K 107.1(5) . . ?
C00R Fe01 C007 123.5(5) . . ?
C00R Fe01 C008 108.8(5) . . ?
C00R Fe01 C00G 160.0(5) . . ?
C00R Fe01 C00J 159.0(6) . . ?
C00R Fe01 C00K 123.7(5) . . ?
C00R Fe01 C00Q 39.9(6) . . ?
C00R Fe01 C00T 40.4(6) . . ?
C00R Fe01 C00U 66.5(7) . . ?
C00T Fe01 C007 109.6(5) . . ?
C00T Fe01 C008 126.0(6) . . ?
C00T Fe01 C00G 124.0(6) . . ?
C00T Fe01 C00J 157.2(7) . . ?
C00T Fe01 C00K 161.2(8) . . ?
C00T Fe01 C00Q 66.9(6) . . ?
C00U Fe01 C007 162.2(6) . . ?
C00U Fe01 C008 155.1(6) . . ?
C00U Fe01 C00G 124.5(6) . . ?
C00U Fe01 C00J 106.0(6) . . ?
C00U Fe01 C00K 119.7(5) . . ?
C00U Fe01 C00Q 38.2(6) . . ?
C00U Fe01 C00T 67.5(6) . . ?
C00V Fe01 C007 126.4(6) . . ?
C00V Fe01 C008 163.8(6) . . ?
C00V Fe01 C00G 108.5(5) . . ?
C00V Fe01 C00J 119.6(6) . . ?
C00V Fe01 C00K 154.4(7) . . ?
C00V Fe01 C00Q 66.1(6) . . ?
C00V Fe01 C00R 68.2(6) . . ?
C00V Fe01 C00T 41.4(7) . . ?
C00V Fe01 C00U 39.8(6) . . ?
C00I S002 C00M 99.5(4) . . ?
C005 C003 C007 118.4(7) . . ?
C00D C003 C005 117.6(7) . . ?
C00D C003 C007 124.0(7) . . ?
C006 N004 C00A 120.6(7) . . ?
C006 N004 C00E 119.2(7) . . ?
C00E N004 C00A 118.0(7) . . ?
C003 C005 H005 119.6 . . ?
C00A C005 C003 120.8(7) . . ?
C00A C005 H005 119.6 . . ?
C00F C006 N004 122.0(8) . . ?
C00I C006 N004 119.7(8) . . ?
C00I C006 C00F 118.3(8) . . ?
C003 C007 Fe01 130.8(5) . . ?
C008 C007 Fe01 68.7(4) . . ?
C008 C007 C003 128.0(7) . . ?
C008 C007 C00G 105.9(7) . . ?
C00G C007 Fe01 69.1(5) . . ?
C00G C007 C003 125.9(7) . . ?
Fe01 C008 H008 125.9 . . ?
C007 C008 Fe01 70.3(4) . . ?
C007 C008 H008 125.5 . . ?
C00K C008 Fe01 69.8(5) . . ?
C00K C008 C007 109.0(8) . . ?
C00K C008 H008 125.5 . . ?
C00A C009 H009 120.6 . . ?
C00H C009 H009 120.6 . . ?
C00H C009 C00A 118.7(9) . . ?
C005 C00A N004 117.0(7) . . ?
C005 C00A C009 120.5(7) . . ?
C009 C00A N004 122.5(8) . . ?
C00I C00B H00B 120.2 . . ?
C00O C00B H00B 120.2 . . ?
C00O C00B C00I 119.6(9) . . ?
C00L C00C H00C 120.1 . . ?
C00S C00C H00C 120.1 . . ?
C00S C00C C00L 119.8(12) . . ?
C003 C00D H00D 119.2 . . ?
C00H C00D C003 121.7(9) . . ?
C00H C00D H00D 119.2 . . ?
C00L C00E N004 121.0(9) . . ?
C00M C00E N004 121.1(9) . . ?
C00M C00E C00L 117.9(10) . . ?
C006 C00F H00F 120.0 . . ?
C00N C00F C006 120.0(9) . . ?
C00N C00F H00F 120.0 . . ?
Fe01 C00G H00G 126.8 . . ?
C007 C00G Fe01 69.6(4) . . ?
C007 C00G H00G 125.0 . . ?
C00J C00G Fe01 70.2(5) . . ?
C00J C00G C007 109.9(8) . . ?
C00J C00G H00G 125.0 . . ?
C009 C00H H00H 119.7 . . ?
C00D C00H C009 120.7(10) . . ?
C00D C00H H00H 119.7 . . ?
C006 C00I S002 120.7(7) . . ?
C006 C00I C00B 120.7(9) . . ?
C00B C00I S002 118.6(7) . . ?
Fe01 C00J H00J 126.5 . . ?
C00G C00J Fe01 69.5(5) . . ?
C00G C00J H00J 126.7 . . ?
C00G C00J C00K 106.6(9) . . ?
C00K C00J Fe01 68.8(5) . . ?
C00K C00J H00J 126.7 . . ?
Fe01 C00K H00K 126.5 . . ?
C008 C00K Fe01 69.4(4) . . ?
C008 C00K C00J 108.5(8) . . ?
C008 C00K H00K 125.7 . . ?
C00J C00K Fe01 70.0(5) . . ?
C00J C00K H00K 125.7 . . ?
C00C C00L C00E 120.1(11) . . ?
C00C C00L H00L 119.9 . . ?
C00E C00L H00L 119.9 . . ?
C00E C00M S002 118.8(9) . . ?
C00P C00M S002 119.7(9) . . ?
C00P C00M C00E 121.4(11) . . ?
C00F C00N H00N 119.4 . . ?
C00F C00N C00O 121.2(9) . . ?
C00O C00N H00N 119.4 . . ?
C00B C00O C00N 120.2(8) . . ?
C00B C00O H00O 119.9 . . ?
C00N C00O H00O 119.9 . . ?
C00M C00P H00P 120.0 . . ?
C00S C00P C00M 119.9(11) . . ?
C00S C00P H00P 120.0 . . ?
Fe01 C00Q H00Q 126.4 . . ?
C00R C00Q Fe01 69.6(7) . . ?
C00R C00Q H00Q 125.0 . . ?
C00U C00Q Fe01 70.6(8) . . ?
C00U C00Q H00Q 125.0 . . ?
C00U C00Q C00R 110.0(14) . . ?
Fe01 C00R H00R 124.6 . . ?
C00Q C00R Fe01 70.5(6) . . ?
C00Q C00R H00R 126.4 . . ?
C00Q C00R C00T 107.2(14) . . ?
C00T C00R Fe01 70.1(7) . . ?
C00T C00R H00R 126.4 . . ?
C00C C00S H00S 119.6 . . ?
C00P C00S C00C 120.8(11) . . ?
C00P C00S H00S 119.6 . . ?
Fe01 C00T H00T 126.2 . . ?
C00R C00T Fe01 69.6(6) . . ?
C00R C00T H00T 126.8 . . ?
C00R C00T C00V 106.4(13) . . ?
C00V C00T Fe01 69.0(7) . . ?
C00V C00T H00T 126.8 . . ?
Fe01 C00U H00U 125.4 . . ?
C00Q C00U Fe01 71.2(9) . . ?
C00Q C00U H00U 125.1 . . ?
C00Q C00U C00V 109.7(16) . . ?
C00V C00U Fe01 69.8(8) . . ?
C00V C00U H00U 125.1 . . ?
Fe01 C00V H00V 124.9 . . ?
C00T C00V Fe01 69.6(7) . . ?
C00T C00V H00V 126.7 . . ?
C00U C00V Fe01 70.4(7) . . ?
C00U C00V C00T 106.6(14) . . ?
C00U C00V H00V 126.7 . . ?

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
Fe01 C007 C008 C00K -59.3(6) . . . . ?
Fe01 C007 C00G C00J 58.7(6) . . . . ?
Fe01 C008 C00K C00J -59.2(6) . . . . ?
Fe01 C00G C00J C00K 59.0(6) . . . . ?
Fe01 C00J C00K C008 58.9(6) . . . . ?
Fe01 C00Q C00R C00T -60.8(8) . . . . ?
Fe01 C00Q C00U C00V 59.4(9) . . . . ?
Fe01 C00R C00T C00V -59.4(8) . . . . ?
Fe01 C00T C00V C00U -61.0(8) . . . . ?
Fe01 C00U C00V C00T 60.5(8) . . . . ?
S002 C00M C00P C00S 175.0(10) . . . . ?
C003 C005 C00A N004 -177.0(7) . . . . ?
C003 C005 C00A C009 0.8(11) . . . . ?
C003 C007 C008 Fe01 -125.8(8) . . . . ?
C003 C007 C008 C00K 174.9(8) . . . . ?
C003 C007 C00G Fe01 125.9(8) . . . . ?
C003 C007 C00G C00J -175.4(8) . . . . ?
C003 C00D C00H C009 0.4(12) . . . . ?
N004 C006 C00F C00N 178.5(10) . . . . ?
N004 C006 C00I S002 -4.4(14) . . . . ?
N004 C006 C00I C00B 179.0(9) . . . . ?
N004 C00E C00L C00C -178.0(10) . . . . ?
N004 C00E C00M S002 3.1(14) . . . . ?
N004 C00E C00M C00P 180.0(9) . . . . ?
C005 C003 C007 Fe01 126.3(7) . . . . ?
C005 C003 C007 C008 -139.9(8) . . . . ?
C005 C003 C007 C00G 34.0(11) . . . . ?
C005 C003 C00D C00H -0.7(11) . . . . ?
C006 N004 C00A C005 -103.5(9) . . . . ?
C006 N004 C00A C009 78.9(11) . . . . ?
C006 N004 C00E C00L -143.3(9) . . . . ?
C006 N004 C00E C00M 37.1(13) . . . . ?
C006 C00F C00N C00O 2.0(17) . . . . ?
C007 C003 C005 C00A 178.0(6) . . . . ?
C007 C003 C00D C00H -178.4(7) . . . . ?
C007 C008 C00K Fe01 59.6(5) . . . . ?
C007 C008 C00K C00J 0.4(10) . . . . ?
C007 C00G C00J Fe01 -58.3(6) . . . . ?
C007 C00G C00J C00K 0.7(10) . . . . ?
C008 C007 C00G Fe01 -59.1(5) . . . . ?
C008 C007 C00G C00J -0.5(9) . . . . ?
C00A N004 C006 C00F -16.9(14) . . . . ?
C00A N004 C006 C00I 161.1(9) . . . . ?
C00A N004 C00E C00L 19.9(12) . . . . ?
C00A N004 C00E C00M -159.7(9) . . . . ?
C00A C009 C00H C00D 0.5(13) . . . . ?
C00D C003 C005 C00A 0.1(10) . . . . ?
C00D C003 C007 Fe01 -56.0(10) . . . . ?
C00D C003 C007 C008 37.8(12) . . . . ?
C00D C003 C007 C00G -148.4(8) . . . . ?
C00E N004 C006 C00F 145.9(9) . . . . ?
C00E N004 C006 C00I -36.1(13) . . . . ?
C00E N004 C00A C005 93.6(10) . . . . ?
C00E N004 C00A C009 -84.1(10) . . . . ?
C00E C00M C00P C00S -1.9(18) . . . . ?
C00F C006 C00I S002 173.7(7) . . . . ?
C00F C006 C00I C00B -2.9(16) . . . . ?
C00F C00N C00O C00B -1.7(18) . . . . ?
C00G C007 C008 Fe01 59.3(5) . . . . ?
C00G C007 C008 C00K 0.0(9) . . . . ?
C00G C00J C00K Fe01 -59.5(6) . . . . ?
C00G C00J C00K C008 -0.7(10) . . . . ?
C00H C009 C00A N004 176.5(8) . . . . ?
C00H C009 C00A C005 -1.1(12) . . . . ?
C00I S002 C00M C00E -33.5(9) . . . . ?
C00I S002 C00M C00P 149.5(9) . . . . ?
C00I C006 C00F C00N 0.4(15) . . . . ?
C00I C00B C00O C00N -0.8(17) . . . . ?
C00L C00C C00S C00P 1(2) . . . . ?
C00L C00E C00M S002 -176.5(7) . . . . ?
C00L C00E C00M C00P 0.4(16) . . . . ?
C00M S002 C00I C006 34.9(9) . . . . ?
C00M S002 C00I C00B -148.5(9) . . . . ?
C00M C00E C00L C00C 1.6(16) . . . . ?
C00M C00P C00S C00C 1(2) . . . . ?
C00O C00B C00I S002 -173.5(9) . . . . ?
C00O C00B C00I C006 3.2(17) . . . . ?
C00Q C00R C00T Fe01 61.1(8) . . . . ?
C00Q C00R C00T C00V 1.7(13) . . . . ?
C00Q C00U C00V Fe01 -60.2(10) . . . . ?
C00Q C00U C00V C00T 0.3(15) . . . . ?
C00R C00Q C00U Fe01 -58.6(9) . . . . ?
C00R C00Q C00U C00V 0.8(15) . . . . ?
C00R C00T C00V Fe01 59.8(8) . . . . ?
C00R C00T C00V C00U -1.2(13) . . . . ?
C00S C00C C00L C00E -2.2(19) . . . . ?
C00U C00Q C00R Fe01 59.2(9) . . . . ?
C00U C00Q C00R C00T -1.6(14) . . . . ?

_olex2_submission_original_sample_id RM676
_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 3.783
_oxdiff_exptl_absorpt_empirical_full_min 0.202
####################################################################### 
# 
# 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_rm686
_audit_block_doi                 10.5517/ccdc.csd.cc2j0py6
_database_code_depnum_ccdc_archive 'CCDC 2324378'
loop_
_audit_author_name
_audit_author_address
'NIKHIL JI TIWARI'
;IIT Indore
India
;
_audit_update_record             
;
2024-01-09 deposited with the CCDC.	2025-02-03 downloaded from the CCDC.
;
_audit_creation_date             2023-07-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        phenothiazene
_chemical_formula_moiety         'C28 H21 Fe N O2 S'
_chemical_formula_sum            'C28 H21 Fe N O2 S'
_chemical_formula_weight         491.37
_chemical_melting_point          ?
_chemical_oxdiff_formula         C28H21NO2SFe
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.5860(4)
_cell_length_b                   11.2456(9)
_cell_length_c                   11.3589(6)
_cell_angle_alpha                65.762(6)
_cell_angle_beta                 85.809(4)
_cell_angle_gamma                82.170(5)
_cell_volume                     1105.94(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4963
_cell_measurement_temperature    293
_cell_measurement_theta_max      26.2120
_cell_measurement_theta_min      3.5700
_shelx_estimated_absorpt_T_max   0.772
_shelx_estimated_absorpt_T_min   0.666
_exptl_absorpt_coefficient_mu    0.803
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.19377
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.115a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark brown'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             508
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.34
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1686
_diffrn_reflns_av_unetI/netI     0.1487
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.904
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            24225
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.904
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.266
_diffrn_reflns_theta_min         2.849
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0309
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.904
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -14.00  91.00   1.00   10.00    --   18.33  27.00-105.00  105
  2  ω    -54.00  50.00   1.00   10.00    --   18.33 -27.00  91.00  104
  3  ω    -51.00  53.00   1.00   10.00    --  -19.42  27.00-105.00  104
  4  ω    -92.00  13.00   1.00   10.00    --  -19.42 -27.00  91.00  105
  5  ω     -3.00  87.00   1.00   10.00    --   18.33  57.00 -90.00   90
  6  ω    -15.00  59.00   1.00   10.00    --   18.33 -99.00   0.00   74
  7  ω     37.00  95.00   1.00   10.00    --   18.33-178.00 150.00   58
  8  ω    -54.00  44.00   1.00   10.00    --   18.33 -37.00   0.00   98
  9  ω    -88.00   2.00   1.00   10.00    --  -19.42 -57.00 150.00   90
 10  ω    -49.00  21.00   1.00   10.00    --  -19.42  77.00  30.00   70
 11  ω    -42.00  11.00   1.00   10.00    --  -19.42 -77.00 120.00   53
 12  ω    -42.00  11.00   1.00   10.00    --  -19.42 -77.00  30.00   53
 13  ω    -15.00  37.00   1.00   10.00    --   18.33 -99.00 -90.00   52
 14  ω    -42.00  11.00   1.00   10.00    --  -19.42 -77.00 -60.00   53
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0700912000
_diffrn_orient_matrix_UB_12      -0.0088157000
_diffrn_orient_matrix_UB_13      0.0235926000
_diffrn_orient_matrix_UB_21      0.0079422000
_diffrn_orient_matrix_UB_22      -0.0623790000
_diffrn_orient_matrix_UB_23      -0.0029113000
_diffrn_orient_matrix_UB_31      0.0245907000
_diffrn_orient_matrix_UB_32      -0.0296977000
_diffrn_orient_matrix_UB_33      0.0642362000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2776
_reflns_number_total             5450
_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 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.597
_refine_diff_density_min         -0.594
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         5450
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1457
_refine_ls_R_factor_gt           0.0673
_refine_ls_restrained_S_all      0.978
_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)+(0.0629P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1418
_refine_ls_wR_factor_ref         0.1838
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C18(H18), C2(H2), C16(H16), C20(H20), C14(H14), C15(H15), C11(H11), C23(H23),
 C21(H21), C3(H3), C4(H4), C5(H5), C22(H22), C10(H10), C8(H8), C28(H28),
 C27(H27), C24(H24), C26(H26), C9(H9), C25(H25)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.38930(5) 0.14999(6) 0.15673(5) 0.0413(2) Uani 1 1 d . . . . .
S1 S 0.81980(11) 0.70593(12) 0.36311(11) 0.0498(3) Uani 1 1 d . . . . .
N1 N 0.8085(3) 0.4443(3) 0.3401(3) 0.0363(8) Uani 1 1 d . . . . .
O2 O 0.7076(3) 0.7899(3) 0.2825(3) 0.0650(9) Uani 1 1 d . . . . .
O1 O 0.8988(3) 0.7633(4) 0.4249(3) 0.0755(10) Uani 1 1 d . . . . .
C18 C 0.6943(3) 0.3369(4) 0.2326(3) 0.0341(9) Uani 1 1 d . . . . .
H18 H 0.642571 0.417175 0.186063 0.041 Uiso 1 1 calc R U . . .
C19 C 0.5710(4) 0.2353(4) 0.1176(3) 0.0363(9) Uani 1 1 d . . . . .
C13 C 0.7903(4) 0.3288(4) 0.3210(3) 0.0364(9) Uani 1 1 d . . . . .
C17 C 0.6737(3) 0.2277(4) 0.2120(3) 0.0356(9) Uani 1 1 d . . . . .
C1 C 0.7436(4) 0.4587(4) 0.4504(3) 0.0394(10) Uani 1 1 d . . . . .
C12 C 0.9102(3) 0.5231(4) 0.2648(3) 0.0389(10) Uani 1 1 d . . . . .
C2 C 0.6654(4) 0.3606(5) 0.5370(4) 0.0476(11) Uani 1 1 d . . . . .
H2 H 0.654707 0.288048 0.520284 0.057 Uiso 1 1 calc R U . . .
C16 C 0.7533(4) 0.1082(4) 0.2829(4) 0.0431(10) Uani 1 1 d . . . . .
H16 H 0.741025 0.033303 0.270914 0.052 Uiso 1 1 calc R U . . .
C20 C 0.5735(4) 0.1454(5) 0.0583(4) 0.0485(11) Uani 1 1 d . . . . .
H20 H 0.639556 0.072366 0.073032 0.058 Uiso 1 1 calc R U . . .
C6 C 0.7530(4) 0.5675(5) 0.4761(4) 0.0440(11) Uani 1 1 d . . . . .
C14 C 0.8695(4) 0.2098(5) 0.3909(4) 0.0441(10) Uani 1 1 d . . . . .
H14 H 0.934614 0.203887 0.450407 0.053 Uiso 1 1 calc R U . . .
C7 C 0.9309(4) 0.6388(5) 0.2723(4) 0.0438(11) Uani 1 1 d . . . . .
C15 C 0.8495(4) 0.1011(5) 0.3702(4) 0.0488(11) Uani 1 1 d . . . . .
H15 H 0.902115 0.021164 0.416254 0.059 Uiso 1 1 calc R U . . .
C11 C 0.9955(4) 0.4861(5) 0.1765(4) 0.0490(12) Uani 1 1 d . . . . .
H11 H 0.983900 0.409212 0.168082 0.059 Uiso 1 1 calc R U . . .
C23 C 0.4538(5) 0.3320(5) 0.0666(4) 0.0560(12) Uani 1 1 d . . . . .
H23 H 0.426334 0.403856 0.087135 0.067 Uiso 1 1 calc R U . . .
C21 C 0.4595(5) 0.1853(6) -0.0265(4) 0.0627(14) Uani 1 1 d . . . . .
H21 H 0.437004 0.143216 -0.076811 0.075 Uiso 1 1 calc R U . . .
C3 C 0.6049(5) 0.3710(6) 0.6456(4) 0.0607(14) Uani 1 1 d . . . . .
H3 H 0.552165 0.305802 0.701089 0.073 Uiso 1 1 calc R U . . .
C4 C 0.6201(5) 0.4745(6) 0.6742(5) 0.0668(16) Uani 1 1 d . . . . .
H4 H 0.581451 0.477929 0.750447 0.080 Uiso 1 1 calc R U . . .
C5 C 0.6931(4) 0.5747(5) 0.5897(4) 0.0586(13) Uani 1 1 d . . . . .
H5 H 0.702443 0.646528 0.608039 0.070 Uiso 1 1 calc R U . . .
C22 C 0.3865(5) 0.2992(6) -0.0212(4) 0.0676(15) Uani 1 1 d . . . . .
H22 H 0.306539 0.345991 -0.067747 0.081 Uiso 1 1 calc R U . . .
C10 C 1.0953(4) 0.5626(6) 0.1027(4) 0.0631(15) Uani 1 1 d . . . . .
H10 H 1.150931 0.536568 0.044980 0.076 Uiso 1 1 calc R U . . .
C8 C 1.0347(5) 0.7159(5) 0.1974(5) 0.0687(15) Uani 1 1 d . . . . .
H8 H 1.048578 0.792467 0.205463 0.082 Uiso 1 1 calc R U . . .
C28 C 0.3588(5) 0.0753(6) 0.3513(4) 0.0674(16) Uani 1 1 d . . . . .
H28 H 0.409659 0.090168 0.409625 0.081 Uiso 1 1 calc R U . . .
C27 C 0.2351(5) 0.1508(6) 0.2906(5) 0.0670(15) Uani 1 1 d . . . . .
H27 H 0.189699 0.223949 0.302057 0.080 Uiso 1 1 calc R U . . .
C24 C 0.3917(5) -0.0234(5) 0.3105(5) 0.0654(16) Uani 1 1 d . . . . .
H24 H 0.469153 -0.087088 0.335709 0.078 Uiso 1 1 calc R U . . .
C26 C 0.1920(5) 0.0971(6) 0.2098(5) 0.0750(17) Uani 1 1 d . . . . .
H26 H 0.113812 0.128826 0.157104 0.090 Uiso 1 1 calc R U . . .
C9 C 1.1152(5) 0.6766(6) 0.1121(5) 0.0761(17) Uani 1 1 d . . . . .
H9 H 1.183253 0.727324 0.060695 0.091 Uiso 1 1 calc R U . . .
C25 C 0.2872(5) -0.0123(6) 0.2227(5) 0.0733(16) Uani 1 1 d . . . . .
H25 H 0.283312 -0.068100 0.181424 0.088 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 C19 2.036(4) . ?
Fe1 C20 2.026(4) . ?
Fe1 C23 2.038(5) . ?
Fe1 C21 2.032(4) . ?
Fe1 C22 2.028(4) . ?
Fe1 C28 2.031(5) . ?
Fe1 C27 2.043(4) . ?
Fe1 C24 2.012(4) . ?
Fe1 C26 2.035(4) . ?
Fe1 C25 2.027(5) . ?
S1 O2 1.429(3) . ?
S1 O1 1.437(3) . ?
S1 C6 1.730(5) . ?
S1 C7 1.740(4) . ?
N1 C13 1.437(5) . ?
N1 C1 1.417(5) . ?
N1 C12 1.399(5) . ?
C18 H18 0.9300 . ?
C18 C13 1.378(5) . ?
C18 C17 1.383(6) . ?
C19 C17 1.477(5) . ?
C19 C20 1.423(6) . ?
C19 C23 1.424(6) . ?
C13 C14 1.391(5) . ?
C17 C16 1.399(5) . ?
C1 C2 1.405(6) . ?
C1 C6 1.384(6) . ?
C12 C7 1.380(6) . ?
C12 C11 1.406(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.366(6) . ?
C16 H16 0.9300 . ?
C16 C15 1.374(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.410(6) . ?
C6 C5 1.402(6) . ?
C14 H14 0.9300 . ?
C14 C15 1.376(6) . ?
C7 C8 1.403(6) . ?
C15 H15 0.9300 . ?
C11 H11 0.9300 . ?
C11 C10 1.369(6) . ?
C23 H23 0.9300 . ?
C23 C22 1.417(7) . ?
C21 H21 0.9300 . ?
C21 C22 1.395(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.359(8) . ?
C4 H4 0.9300 . ?
C4 C5 1.382(7) . ?
C5 H5 0.9300 . ?
C22 H22 0.9300 . ?
C10 H10 0.9300 . ?
C10 C9 1.368(8) . ?
C8 H8 0.9300 . ?
C8 C9 1.370(7) . ?
C28 H28 0.9300 . ?
C28 C27 1.402(6) . ?
C28 C24 1.361(7) . ?
C27 H27 0.9300 . ?
C27 C26 1.399(7) . ?
C24 H24 0.9300 . ?
C24 C25 1.422(7) . ?
C26 H26 0.9300 . ?
C26 C25 1.391(7) . ?
C9 H9 0.9300 . ?
C25 H25 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C19 Fe1 C23 40.92(16) . . ?
C19 Fe1 C27 128.6(2) . . ?
C20 Fe1 C19 41.01(17) . . ?
C20 Fe1 C23 68.4(2) . . ?
C20 Fe1 C21 40.67(17) . . ?
C20 Fe1 C22 67.9(2) . . ?
C20 Fe1 C28 127.36(18) . . ?
C20 Fe1 C27 165.99(19) . . ?
C20 Fe1 C26 151.5(2) . . ?
C20 Fe1 C25 117.7(2) . . ?
C23 Fe1 C27 109.8(2) . . ?
C21 Fe1 C19 69.02(17) . . ?
C21 Fe1 C23 68.5(2) . . ?
C21 Fe1 C27 152.8(2) . . ?
C21 Fe1 C26 118.9(2) . . ?
C22 Fe1 C19 68.74(17) . . ?
C22 Fe1 C23 40.79(19) . . ?
C22 Fe1 C21 40.2(2) . . ?
C22 Fe1 C28 153.1(3) . . ?
C22 Fe1 C27 120.5(2) . . ?
C22 Fe1 C26 110.0(2) . . ?
C28 Fe1 C19 107.18(19) . . ?
C28 Fe1 C23 118.6(2) . . ?
C28 Fe1 C21 165.3(2) . . ?
C28 Fe1 C27 40.25(18) . . ?
C28 Fe1 C26 67.8(2) . . ?
C24 Fe1 C19 116.08(18) . . ?
C24 Fe1 C20 107.1(2) . . ?
C24 Fe1 C23 150.2(2) . . ?
C24 Fe1 C21 128.4(3) . . ?
C24 Fe1 C22 167.0(3) . . ?
C24 Fe1 C28 39.3(2) . . ?
C24 Fe1 C27 67.1(2) . . ?
C24 Fe1 C26 68.2(2) . . ?
C24 Fe1 C25 41.2(2) . . ?
C26 Fe1 C19 167.1(2) . . ?
C26 Fe1 C23 129.8(2) . . ?
C26 Fe1 C27 40.1(2) . . ?
C25 Fe1 C19 150.6(2) . . ?
C25 Fe1 C23 167.5(2) . . ?
C25 Fe1 C21 108.3(2) . . ?
C25 Fe1 C22 129.1(2) . . ?
C25 Fe1 C28 67.6(2) . . ?
C25 Fe1 C27 67.1(2) . . ?
C25 Fe1 C26 40.1(2) . . ?
O2 S1 O1 116.6(2) . . ?
O2 S1 C6 108.56(19) . . ?
O2 S1 C7 108.10(19) . . ?
O1 S1 C6 110.6(2) . . ?
O1 S1 C7 110.6(2) . . ?
C6 S1 C7 101.1(2) . . ?
C1 N1 C13 118.0(3) . . ?
C12 N1 C13 118.4(3) . . ?
C12 N1 C1 122.3(4) . . ?
C13 C18 H18 119.5 . . ?
C13 C18 C17 121.1(4) . . ?
C17 C18 H18 119.5 . . ?
C17 C19 Fe1 126.9(2) . . ?
C20 C19 Fe1 69.1(2) . . ?
C20 C19 C17 125.4(4) . . ?
C20 C19 C23 106.7(4) . . ?
C23 C19 Fe1 69.6(2) . . ?
C23 C19 C17 127.9(4) . . ?
C18 C13 N1 119.5(3) . . ?
C18 C13 C14 120.3(4) . . ?
C14 C13 N1 120.1(3) . . ?
C18 C17 C19 121.5(3) . . ?
C18 C17 C16 118.3(4) . . ?
C16 C17 C19 120.1(4) . . ?
C2 C1 N1 119.5(4) . . ?
C6 C1 N1 122.3(4) . . ?
C6 C1 C2 118.1(4) . . ?
N1 C12 C11 120.1(4) . . ?
C7 C12 N1 122.6(4) . . ?
C7 C12 C11 117.3(4) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 C1 120.5(5) . . ?
C3 C2 H2 119.8 . . ?
C17 C16 H16 119.9 . . ?
C15 C16 C17 120.2(4) . . ?
C15 C16 H16 119.9 . . ?
Fe1 C20 H20 126.3 . . ?
C19 C20 Fe1 69.9(2) . . ?
C19 C20 H20 125.6 . . ?
C21 C20 Fe1 69.9(2) . . ?
C21 C20 C19 108.9(4) . . ?
C21 C20 H20 125.6 . . ?
C1 C6 S1 121.8(3) . . ?
C1 C6 C5 120.4(4) . . ?
C5 C6 S1 117.4(4) . . ?
C13 C14 H14 120.7 . . ?
C15 C14 C13 118.7(4) . . ?
C15 C14 H14 120.7 . . ?
C12 C7 S1 122.1(3) . . ?
C12 C7 C8 121.9(4) . . ?
C8 C7 S1 115.8(4) . . ?
C16 C15 C14 121.3(4) . . ?
C16 C15 H15 119.3 . . ?
C14 C15 H15 119.3 . . ?
C12 C11 H11 119.8 . . ?
C10 C11 C12 120.4(5) . . ?
C10 C11 H11 119.8 . . ?
Fe1 C23 H23 126.7 . . ?
C19 C23 Fe1 69.5(2) . . ?
C19 C23 H23 126.1 . . ?
C22 C23 Fe1 69.2(3) . . ?
C22 C23 C19 107.7(5) . . ?
C22 C23 H23 126.1 . . ?
Fe1 C21 H21 126.3 . . ?
C20 C21 Fe1 69.4(2) . . ?
C20 C21 H21 126.2 . . ?
C22 C21 Fe1 69.7(3) . . ?
C22 C21 C20 107.7(4) . . ?
C22 C21 H21 126.2 . . ?
C2 C3 H3 119.3 . . ?
C4 C3 C2 121.4(5) . . ?
C4 C3 H3 119.3 . . ?
C3 C4 H4 120.1 . . ?
C3 C4 C5 119.8(5) . . ?
C5 C4 H4 120.1 . . ?
C6 C5 H5 120.2 . . ?
C4 C5 C6 119.7(5) . . ?
C4 C5 H5 120.2 . . ?
Fe1 C22 H22 126.0 . . ?
C23 C22 Fe1 70.0(2) . . ?
C23 C22 H22 125.5 . . ?
C21 C22 Fe1 70.1(3) . . ?
C21 C22 C23 109.0(4) . . ?
C21 C22 H22 125.5 . . ?
C11 C10 H10 119.3 . . ?
C9 C10 C11 121.5(5) . . ?
C9 C10 H10 119.3 . . ?
C7 C8 H8 120.5 . . ?
C9 C8 C7 118.9(5) . . ?
C9 C8 H8 120.5 . . ?
Fe1 C28 H28 125.9 . . ?
C27 C28 Fe1 70.4(3) . . ?
C27 C28 H28 125.8 . . ?
C24 C28 Fe1 69.6(3) . . ?
C24 C28 H28 125.8 . . ?
C24 C28 C27 108.5(5) . . ?
Fe1 C27 H27 126.7 . . ?
C28 C27 Fe1 69.4(3) . . ?
C28 C27 H27 125.9 . . ?
C26 C27 Fe1 69.6(3) . . ?
C26 C27 C28 108.2(5) . . ?
C26 C27 H27 125.9 . . ?
Fe1 C24 H24 124.7 . . ?
C28 C24 Fe1 71.1(3) . . ?
C28 C24 H24 125.9 . . ?
C28 C24 C25 108.3(5) . . ?
C25 C24 Fe1 69.9(3) . . ?
C25 C24 H24 125.9 . . ?
Fe1 C26 H26 125.4 . . ?
C27 C26 Fe1 70.3(3) . . ?
C27 C26 H26 126.2 . . ?
C25 C26 Fe1 69.7(3) . . ?
C25 C26 C27 107.6(5) . . ?
C25 C26 H26 126.2 . . ?
C10 C9 C8 120.0(5) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
Fe1 C25 H25 126.2 . . ?
C24 C25 Fe1 68.8(3) . . ?
C24 C25 H25 126.3 . . ?
C26 C25 Fe1 70.3(3) . . ?
C26 C25 C24 107.5(5) . . ?
C26 C25 H25 126.3 . . ?

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 C19 C17 C18 -112.8(4) . . . . ?
Fe1 C19 C17 C16 67.5(5) . . . . ?
Fe1 C19 C20 C21 59.2(3) . . . . ?
Fe1 C19 C23 C22 -58.9(3) . . . . ?
Fe1 C20 C21 C22 59.5(3) . . . . ?
Fe1 C23 C22 C21 -59.4(3) . . . . ?
Fe1 C21 C22 C23 59.3(3) . . . . ?
Fe1 C28 C27 C26 59.0(4) . . . . ?
Fe1 C28 C24 C25 -60.3(3) . . . . ?
Fe1 C27 C26 C25 59.9(3) . . . . ?
Fe1 C24 C25 C26 -59.9(3) . . . . ?
Fe1 C26 C25 C24 59.0(3) . . . . ?
S1 C6 C5 C4 170.5(3) . . . . ?
S1 C7 C8 C9 -172.5(4) . . . . ?
N1 C13 C14 C15 -179.9(3) . . . . ?
N1 C1 C2 C3 178.4(3) . . . . ?
N1 C1 C6 S1 10.8(5) . . . . ?
N1 C1 C6 C5 -176.8(3) . . . . ?
N1 C12 C7 S1 -7.1(5) . . . . ?
N1 C12 C7 C8 179.1(3) . . . . ?
N1 C12 C11 C10 -179.9(3) . . . . ?
O2 S1 C6 C1 87.0(4) . . . . ?
O2 S1 C6 C5 -85.6(3) . . . . ?
O2 S1 C7 C12 -89.0(4) . . . . ?
O2 S1 C7 C8 85.2(4) . . . . ?
O1 S1 C6 C1 -143.9(3) . . . . ?
O1 S1 C6 C5 43.5(4) . . . . ?
O1 S1 C7 C12 142.2(3) . . . . ?
O1 S1 C7 C8 -43.6(4) . . . . ?
C18 C13 C14 C15 -0.2(6) . . . . ?
C18 C17 C16 C15 -0.2(5) . . . . ?
C19 C17 C16 C15 179.6(3) . . . . ?
C19 C20 C21 Fe1 -59.2(3) . . . . ?
C19 C20 C21 C22 0.3(5) . . . . ?
C19 C23 C22 Fe1 59.0(3) . . . . ?
C19 C23 C22 C21 -0.4(5) . . . . ?
C13 N1 C1 C2 0.5(5) . . . . ?
C13 N1 C1 C6 -178.9(3) . . . . ?
C13 N1 C12 C7 177.0(3) . . . . ?
C13 N1 C12 C11 -2.4(5) . . . . ?
C13 C18 C17 C19 180.0(3) . . . . ?
C13 C18 C17 C16 -0.3(5) . . . . ?
C13 C14 C15 C16 -0.2(6) . . . . ?
C17 C18 C13 N1 -179.8(3) . . . . ?
C17 C18 C13 C14 0.5(5) . . . . ?
C17 C19 C20 Fe1 121.2(4) . . . . ?
C17 C19 C20 C21 -179.6(3) . . . . ?
C17 C19 C23 Fe1 -121.5(4) . . . . ?
C17 C19 C23 C22 179.7(4) . . . . ?
C17 C16 C15 C14 0.4(6) . . . . ?
C1 N1 C13 C18 101.7(4) . . . . ?
C1 N1 C13 C14 -78.6(4) . . . . ?
C1 N1 C12 C7 -15.8(5) . . . . ?
C1 N1 C12 C11 164.7(3) . . . . ?
C1 C2 C3 C4 -1.1(7) . . . . ?
C1 C6 C5 C4 -2.2(6) . . . . ?
C12 N1 C13 C18 -90.6(4) . . . . ?
C12 N1 C13 C14 89.1(4) . . . . ?
C12 N1 C1 C2 -166.7(3) . . . . ?
C12 N1 C1 C6 13.9(5) . . . . ?
C12 C7 C8 C9 1.7(7) . . . . ?
C12 C11 C10 C9 -0.2(7) . . . . ?
C2 C1 C6 S1 -168.6(3) . . . . ?
C2 C1 C6 C5 3.8(5) . . . . ?
C2 C3 C4 C5 2.7(7) . . . . ?
C20 C19 C17 C18 158.0(4) . . . . ?
C20 C19 C17 C16 -21.8(6) . . . . ?
C20 C19 C23 Fe1 59.4(3) . . . . ?
C20 C19 C23 C22 0.6(5) . . . . ?
C20 C21 C22 Fe1 -59.3(3) . . . . ?
C20 C21 C22 C23 0.1(5) . . . . ?
C6 S1 C7 C12 24.9(4) . . . . ?
C6 S1 C7 C8 -160.9(3) . . . . ?
C6 C1 C2 C3 -2.2(6) . . . . ?
C7 S1 C6 C1 -26.6(4) . . . . ?
C7 S1 C6 C5 160.8(3) . . . . ?
C7 C12 C11 C10 0.7(6) . . . . ?
C7 C8 C9 C10 -1.1(8) . . . . ?
C11 C12 C7 S1 172.4(3) . . . . ?
C11 C12 C7 C8 -1.4(6) . . . . ?
C11 C10 C9 C8 0.4(8) . . . . ?
C23 C19 C17 C18 -20.9(6) . . . . ?
C23 C19 C17 C16 159.3(4) . . . . ?
C23 C19 C20 Fe1 -59.7(3) . . . . ?
C23 C19 C20 C21 -0.5(5) . . . . ?
C3 C4 C5 C6 -1.1(7) . . . . ?
C28 C27 C26 Fe1 -58.9(3) . . . . ?
C28 C27 C26 C25 1.1(6) . . . . ?
C28 C24 C25 Fe1 61.0(3) . . . . ?
C28 C24 C25 C26 1.1(5) . . . . ?
C27 C28 C24 Fe1 59.9(3) . . . . ?
C27 C28 C24 C25 -0.4(5) . . . . ?
C27 C26 C25 Fe1 -60.3(4) . . . . ?
C27 C26 C25 C24 -1.3(5) . . . . ?
C24 C28 C27 Fe1 -59.4(3) . . . . ?
C24 C28 C27 C26 -0.4(6) . . . . ?

_olex2_submission_original_sample_id rm686
_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 4.874
_oxdiff_exptl_absorpt_empirical_full_min 0.178
