# 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_dg14
_database_code_depnum_ccdc_archive 'CCDC 2376607'
loop_
_audit_author_name
_audit_author_address
'NIKHIL JI TIWARI'
;IIT Indore
India
;
_audit_update_record             
;
2024-10-10 deposited with the CCDC.	2025-03-03 downloaded from the CCDC.
;
_audit_creation_date             2024-10-10
_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        Phenothiazene
_chemical_formula_moiety         'C60 H45 Fe3 N S'
_chemical_formula_sum            'C60 H45 Fe3 N S'
_chemical_formula_weight         979.58
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C60 H45 N Fe3 S'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.6310(2)
_cell_length_b                   26.5578(5)
_cell_length_c                   14.6540(2)
_cell_angle_alpha                90
_cell_angle_beta                 91.099(2)
_cell_angle_gamma                90
_cell_volume                     4914.80(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    40703
_cell_measurement_temperature    293
_cell_measurement_theta_max      26.5630
_cell_measurement_theta_min      1.8150
_shelx_estimated_absorpt_T_max   0.929
_shelx_estimated_absorpt_T_min   0.894
_exptl_absorpt_coefficient_mu    0.955
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88315
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.122a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear reddish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2024
_exptl_crystal_preparation       'Hexane:DCM solution'
_exptl_crystal_recrystallization_method '293 K'
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.078
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_av_unetI/netI     0.0256
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            76112
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.786
_diffrn_ambient_temperature      293
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -29.00  21.00   0.50    8.00    --   10.55 -41.00  67.00  100
  2  ω    -23.00  46.00   0.50    8.00    --   10.55 -99.00 150.00  138
  3  ω     12.00  60.00   0.50    8.00    --   10.55-125.00  90.00   96
  4  ω     23.00  61.00   0.50    8.00    --   10.55-125.00 -60.00   76
  5  ω     13.00  61.00   0.50    8.00    --   10.55-125.00-150.00   96
  6  ω     -8.00  18.00   0.50    8.00    --  -11.09 -99.00-120.00   52
  7  ω    -23.00   8.00   0.50    8.00    --  -11.09 -99.00-150.00   62
  8  ω    -18.00  23.00   0.50    8.00    --  -11.09 -99.00 -90.00   82
  9  ω    -23.00  19.00   0.50    8.00    --  -11.09 -99.00   0.00   84
 10  ω    -22.00  20.00   0.50    8.00    --  -11.09 -99.00  60.00   84
 11  ω    -23.00  18.00   0.50    8.00    --  -11.09 -99.00  90.00   82
 12  ω    -16.00  22.00   0.50    8.00    --  -11.09 -99.00 150.00   76
 13  ω    -49.00  21.00   0.50    8.00    --   10.55 -37.00  30.00  140
 14  ω    -53.00  21.00   0.50    8.00    --   10.55 -37.00   0.00  148
 15  ω     10.00  55.00   0.50    8.00    --  -11.09  41.00-139.00   90
 16  ω     11.00  36.00   0.50    8.00    --   10.55  41.00-139.00   50
 17  ω    -18.00   7.00   0.50    8.00    --  -11.09  41.00-139.00   50
 18  ω    -44.00 -10.00   0.50    8.00    --   10.55 -37.00-180.00   68
 19  ω    -64.00 -39.00   0.50    8.00    --  -11.09 -19.00  30.00   50
 20  ω    -67.00 -18.00   0.50    8.00    --  -11.09 -41.00  67.00   98
 21  ω    -59.00   5.00   0.50    8.00    --   10.55 -19.00 150.00  128
 22  ω    -14.00  12.00   0.50    8.00    --   10.55  77.00  60.00   52
 23  ω     25.00  79.00   0.50    8.00    --   10.55  77.00  60.00  108
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0193314000
_diffrn_orient_matrix_UB_12      -0.0111858000
_diffrn_orient_matrix_UB_13      -0.0403469000
_diffrn_orient_matrix_UB_21      0.0519632000
_diffrn_orient_matrix_UB_22      0.0081403000
_diffrn_orient_matrix_UB_23      0.0118448000
_diffrn_orient_matrix_UB_31      0.0090426000
_diffrn_orient_matrix_UB_32      -0.0228415000
_diffrn_orient_matrix_UB_33      0.0239871000
_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              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6826
_reflns_number_total             8612
_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 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.122a (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    'olex2.solve 1.5-beta (Bourhis et al., 2015)'
_refine_diff_density_max         0.253
_refine_diff_density_min         -0.343
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     588
_refine_ls_number_reflns         8612
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0362
_refine_ls_restrained_S_all      1.141
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0499P)²+0.4909P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0960
_refine_ls_wR_factor_ref         0.1002
_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:
 C2(H2), C1(H1), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10),
 C12(H12), C13(H13), C15(H15), C16(H16), C18(H18), C19(H19), C22(H22), C25(H25),
  C27(H27), C28(H28), C30(H30), C31(H31), C33(H33), C34(H34), C35(H35),
 C36(H36), C37(H37), C38(H38), C39(H39), C41(H41), C42(H42), C43(H43), C44(H44),
  C46(H46), C47(H47), C49(H49), C50(H50), C51(H51), C52(H52), C53(H53),
 C54(H54), C56(H56), C57(H57), C58(H58), C59(H59), C60(H60)
;
_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 0.88805(3) 0.22019(2) 1.08539(2) 0.04977(11) Uani 1 1 d . . . . .
Fe2 Fe 0.21524(3) -0.00667(2) 0.17095(2) 0.04974(12) Uani 1 1 d . . . . .
Fe3 Fe 0.24528(3) 0.56034(2) 0.10149(2) 0.05009(12) Uani 1 1 d . . . . .
S1 S 0.26464(5) 0.29455(3) 0.59833(4) 0.05748(19) Uani 1 1 d . . . . .
N1 N 0.27992(14) 0.19988(7) 0.48292(12) 0.0431(4) Uani 1 1 d . . . . .
C2 C 0.93453(19) 0.25148(10) 0.96628(17) 0.0547(6) Uani 1 1 d . . . . .
H2 H 0.967095 0.234823 0.918559 0.066 Uiso 1 1 calc R U . . .
C61 C 0.82303(19) 0.25744(9) 0.97641(16) 0.0491(6) Uani 1 1 d . . . . .
C1 C 0.8097(2) 0.28544(9) 1.05767(17) 0.0548(6) Uani 1 1 d . . . . .
H1 H 0.745193 0.295419 1.081216 0.066 Uiso 1 1 calc R U . . .
C4 C 0.9103(2) 0.29578(10) 1.09716(19) 0.0625(7) Uani 1 1 d . . . . .
H4 H 0.923093 0.313287 1.151217 0.075 Uiso 1 1 calc R U . . .
C5 C 0.9873(2) 0.27508(10) 1.04075(18) 0.0596(7) Uani 1 1 d . . . . .
H5 H 1.060203 0.276590 1.050550 0.072 Uiso 1 1 calc R U . . .
C6 C 0.9270(4) 0.14664(12) 1.0841(3) 0.0970(11) Uani 1 1 d . . . . .
H6 H 0.960652 0.130230 1.036690 0.116 Uiso 1 1 calc R U . . .
C7 C 0.9748(3) 0.16984(14) 1.1583(3) 0.0914(11) Uani 1 1 d . . . . .
H7 H 1.047297 0.171743 1.169956 0.110 Uiso 1 1 calc R U . . .
C8 C 0.8980(5) 0.18948(14) 1.2118(3) 0.1018(12) Uani 1 1 d . . . . .
H8 H 0.909571 0.207043 1.265946 0.122 Uiso 1 1 calc R U . . .
C9 C 0.8023(4) 0.17930(15) 1.1732(4) 0.1044(13) Uani 1 1 d . . . . .
H9 H 0.737252 0.188758 1.196445 0.125 Uiso 1 1 calc R U . . .
C10 C 0.8171(4) 0.15272(13) 1.0943(3) 0.0997(13) Uani 1 1 d . . . . .
H10 H 0.764248 0.140888 1.054805 0.120 Uiso 1 1 calc R U . . .
C11 C 0.73732(18) 0.24067(9) 0.91351(15) 0.0469(6) Uani 1 1 d . . . . .
C12 C 0.6342(2) 0.25755(10) 0.92232(17) 0.0576(7) Uani 1 1 d . . . . .
H12 H 0.616827 0.276730 0.972972 0.069 Uiso 1 1 calc R U . . .
C13 C 0.5569(2) 0.24657(10) 0.85769(17) 0.0584(7) Uani 1 1 d . . . . .
H13 H 0.488648 0.258747 0.865366 0.070 Uiso 1 1 calc R U . . .
C14 C 0.57895(18) 0.21765(8) 0.78124(15) 0.0471(6) Uani 1 1 d . . . . .
C15 C 0.67943(19) 0.19758(9) 0.77598(16) 0.0506(6) Uani 1 1 d . . . . .
H15 H 0.695128 0.176046 0.728049 0.061 Uiso 1 1 calc R U . . .
C16 C 0.75756(19) 0.20884(9) 0.84071(16) 0.0521(6) Uani 1 1 d . . . . .
H16 H 0.824618 0.194833 0.835228 0.062 Uiso 1 1 calc R U . . .
C17 C 0.49917(19) 0.21069(9) 0.70657(16) 0.0481(6) Uani 1 1 d . . . . .
C18 C 0.4882(2) 0.16667(9) 0.65656(17) 0.0564(7) Uani 1 1 d . . . . .
H18 H 0.530159 0.139076 0.672140 0.068 Uiso 1 1 calc R U . . .
C19 C 0.41699(19) 0.16252(9) 0.58427(17) 0.0542(6) Uani 1 1 d . . . . .
H19 H 0.412253 0.132295 0.552411 0.065 Uiso 1 1 calc R U . . .
C20 C 0.35219(17) 0.20251(8) 0.55804(15) 0.0427(5) Uani 1 1 d . . . . .
C21 C 0.35839(18) 0.24598(8) 0.61154(15) 0.0445(5) Uani 1 1 d . . . . .
C22 C 0.43194(18) 0.25027(9) 0.68189(15) 0.0488(6) Uani 1 1 d . . . . .
H22 H 0.436844 0.280467 0.713824 0.059 Uiso 1 1 calc R U . . .
C23 C 0.24645(16) 0.24388(8) 0.43593(15) 0.0396(5) Uani 1 1 d . . . . .
C24 C 0.24054(17) 0.29022(8) 0.47989(14) 0.0404(5) Uani 1 1 d . . . . .
C25 C 0.21158(17) 0.33320(8) 0.43328(15) 0.0447(5) Uani 1 1 d . . . . .
H25 H 0.210975 0.363682 0.464495 0.054 Uiso 1 1 calc R U . . .
C26 C 0.18317(17) 0.33263(8) 0.34110(15) 0.0429(5) Uani 1 1 d . . . . .
C27 C 0.1846(2) 0.28591(9) 0.29896(16) 0.0517(6) Uani 1 1 d . . . . .
H27 H 0.163428 0.283653 0.237966 0.062 Uiso 1 1 calc R U . . .
C28 C 0.21621(19) 0.24266(9) 0.34384(15) 0.0494(6) Uani 1 1 d . . . . .
H28 H 0.217382 0.212270 0.312341 0.059 Uiso 1 1 calc R U . . .
C29 C 0.15944(18) 0.37983(9) 0.29130(15) 0.0443(5) Uani 1 1 d . . . . .
C30 C 0.1489(3) 0.38170(10) 0.19763(18) 0.0725(9) Uani 1 1 d . . . . .
H30 H 0.152120 0.351849 0.164632 0.087 Uiso 1 1 calc R U . . .
C31 C 0.1337(3) 0.42625(10) 0.15119(18) 0.0741(9) Uani 1 1 d . . . . .
H31 H 0.125601 0.425364 0.088000 0.089 Uiso 1 1 calc R U . . .
C32 C 0.12999(17) 0.47184(8) 0.19470(15) 0.0409(5) Uani 1 1 d . . . . .
C33 C 0.1370(3) 0.47011(11) 0.28746(18) 0.0785(9) Uani 1 1 d . . . . .
H33 H 0.133011 0.500006 0.320268 0.094 Uiso 1 1 calc R U . . .
C34 C 0.1498(3) 0.42562(10) 0.33411(18) 0.0851(11) Uani 1 1 d . . . . .
H34 H 0.152020 0.426494 0.397563 0.102 Uiso 1 1 calc R U . . .
C35 C 0.3776(3) 0.52128(17) 0.1320(5) 0.1101(16) Uani 1 1 d . . . . .
H35 H 0.379624 0.488461 0.154074 0.132 Uiso 1 1 calc R U . . .
C36 C 0.3781(3) 0.5357(3) 0.0407(5) 0.1287(19) Uani 1 1 d . . . . .
H36 H 0.380070 0.514578 -0.009842 0.154 Uiso 1 1 calc R U . . .
C37 C 0.3749(3) 0.5882(3) 0.0405(5) 0.137(2) Uani 1 1 d . . . . .
H37 H 0.374810 0.608914 -0.010734 0.164 Uiso 1 1 calc R U . . .
C38 C 0.3721(3) 0.60339(19) 0.1275(7) 0.133(2) Uani 1 1 d . . . . .
H38 H 0.369406 0.636760 0.146529 0.160 Uiso 1 1 calc R U . . .
C39 C 0.3738(3) 0.5637(3) 0.1825(3) 0.1236(17) Uani 1 1 d . . . . .
H39 H 0.372544 0.564936 0.245866 0.148 Uiso 1 1 calc R U . . .
C40 C 0.11984(16) 0.51904(8) 0.14344(15) 0.0414(5) Uani 1 1 d . . . . .
C41 C 0.11803(18) 0.52439(9) 0.04641(16) 0.0480(6) Uani 1 1 d . . . . .
H41 H 0.119892 0.498154 0.004436 0.058 Uiso 1 1 calc R U . . .
C42 C 0.11292(19) 0.57622(9) 0.02487(18) 0.0537(6) Uani 1 1 d . . . . .
H42 H 0.110514 0.589839 -0.033599 0.064 Uiso 1 1 calc R U . . .
C43 C 0.11212(18) 0.60356(9) 0.10653(17) 0.0524(6) Uani 1 1 d . . . . .
H43 H 0.109569 0.638439 0.111710 0.063 Uiso 1 1 calc R U . . .
C44 C 0.11584(18) 0.56897(9) 0.17962(17) 0.0481(6) Uani 1 1 d . . . . .
H44 H 0.115721 0.577297 0.241258 0.058 Uiso 1 1 calc R U . . .
C45 C 0.27111(17) 0.15284(8) 0.43336(15) 0.0396(5) Uani 1 1 d . . . . .
C46 C 0.35675(18) 0.13288(9) 0.38779(16) 0.0497(6) Uani 1 1 d . . . . .
H46 H 0.420070 0.150689 0.385885 0.060 Uiso 1 1 calc R U . . .
C47 C 0.34816(17) 0.08677(9) 0.34538(16) 0.0487(6) Uani 1 1 d . . . . .
H47 H 0.406688 0.073310 0.316532 0.058 Uiso 1 1 calc R U . . .
C48 C 0.25342(17) 0.05987(8) 0.34486(14) 0.0381(5) Uani 1 1 d . . . . .
C49 C 0.16696(17) 0.08200(8) 0.38578(15) 0.0441(5) Uani 1 1 d . . . . .
H49 H 0.101767 0.065739 0.383246 0.053 Uiso 1 1 calc R U . . .
C50 C 0.17577(18) 0.12786(8) 0.43037(15) 0.0440(5) Uani 1 1 d . . . . .
H50 H 0.117098 0.141762 0.458316 0.053 Uiso 1 1 calc R U . . .
C51 C 0.3303(2) -0.01897(9) 0.26643(17) 0.0527(6) Uani 1 1 d . . . . .
H51 H 0.400567 -0.008763 0.263505 0.063 Uiso 1 1 calc R U . . .
C52 C 0.2887(2) -0.06537(9) 0.23382(18) 0.0630(7) Uani 1 1 d . . . . .
H52 H 0.326799 -0.090738 0.205515 0.076 Uiso 1 1 calc R U . . .
C53 C 0.1804(2) -0.06622(9) 0.25175(18) 0.0618(7) Uani 1 1 d . . . . .
H53 H 0.133865 -0.092312 0.237427 0.074 Uiso 1 1 calc R U . . .
C54 C 0.1539(2) -0.02079(9) 0.29518(17) 0.0520(6) Uani 1 1 d . . . . .
H54 H 0.086813 -0.011892 0.314723 0.062 Uiso 1 1 calc R U . . .
C55 C 0.24650(18) 0.00917(8) 0.30421(15) 0.0416(5) Uani 1 1 d . . . . .
C56 C 0.1232(5) -0.00881(16) 0.0570(3) 0.1087(14) Uani 1 1 d . . . . .
H56 H 0.068913 -0.031758 0.045563 0.130 Uiso 1 1 calc R U . . .
C57 C 0.1120(4) 0.03668(19) 0.1003(3) 0.1080(13) Uani 1 1 d . . . . .
H57 H 0.049155 0.049719 0.122328 0.130 Uiso 1 1 calc R U . . .
C58 C 0.2090(6) 0.05962(14) 0.1056(3) 0.1224(19) Uani 1 1 d . . . . .
H58 H 0.224948 0.090501 0.132410 0.147 Uiso 1 1 calc R U . . .
C59 C 0.2798(4) 0.0268(3) 0.0619(3) 0.1236(16) Uani 1 1 d . . . . .
H59 H 0.351640 0.032411 0.053467 0.148 Uiso 1 1 calc R U . . .
C60 C 0.2239(6) -0.01492(18) 0.0341(2) 0.1125(15) Uani 1 1 d . . . . .
H60 H 0.251553 -0.042746 0.004318 0.135 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 C2 2.030(2) . ?
Fe1 C61 2.038(2) . ?
Fe1 C1 2.033(2) . ?
Fe1 C4 2.034(3) . ?
Fe1 C5 2.039(2) . ?
Fe1 C6 2.014(3) . ?
Fe1 C7 2.021(3) . ?
Fe1 C8 2.025(3) . ?
Fe1 C9 2.016(3) . ?
Fe1 C10 2.009(3) . ?
Fe2 C51 2.024(2) . ?
Fe2 C52 2.027(2) . ?
Fe2 C53 2.029(3) . ?
Fe2 C54 2.027(2) . ?
Fe2 C55 2.029(2) . ?
Fe2 C56 2.017(3) . ?
Fe2 C57 2.011(3) . ?
Fe2 C58 2.005(3) . ?
Fe2 C59 2.014(3) . ?
Fe2 C60 2.022(4) . ?
Fe3 C35 2.010(3) . ?
Fe3 C36 2.023(4) . ?
Fe3 C37 2.021(4) . ?
Fe3 C38 1.999(4) . ?
Fe3 C39 1.994(3) . ?
Fe3 C40 2.032(2) . ?
Fe3 C41 2.024(2) . ?
Fe3 C42 2.040(2) . ?
Fe3 C43 2.039(2) . ?
Fe3 C44 2.027(2) . ?
S1 C21 1.759(2) . ?
S1 C24 1.760(2) . ?
N1 C20 1.418(3) . ?
N1 C23 1.417(3) . ?
N1 C45 1.448(3) . ?
C2 H2 0.9300 . ?
C2 C61 1.428(3) . ?
C2 C5 1.414(3) . ?
C61 C1 1.417(3) . ?
C61 C11 1.477(3) . ?
C1 H1 0.9300 . ?
C1 C4 1.412(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.401(4) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C6 C7 1.379(5) . ?
C6 C10 1.408(5) . ?
C7 H7 0.9300 . ?
C7 C8 1.362(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.351(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.371(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.385(3) . ?
C11 C16 1.389(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.379(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.391(3) . ?
C14 C15 1.380(3) . ?
C14 C17 1.485(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.388(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.385(3) . ?
C17 C22 1.395(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.381(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.390(3) . ?
C20 C21 1.397(3) . ?
C21 C22 1.379(3) . ?
C22 H22 0.9300 . ?
C23 C24 1.392(3) . ?
C23 C28 1.396(3) . ?
C24 C25 1.376(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.391(3) . ?
C26 C27 1.386(3) . ?
C26 C29 1.478(3) . ?
C27 H27 0.9300 . ?
C27 C28 1.379(3) . ?
C28 H28 0.9300 . ?
C29 C30 1.377(3) . ?
C29 C34 1.375(3) . ?
C30 H30 0.9300 . ?
C30 C31 1.376(3) . ?
C31 H31 0.9300 . ?
C31 C32 1.370(3) . ?
C32 C33 1.361(3) . ?
C32 C40 1.466(3) . ?
C33 H33 0.9300 . ?
C33 C34 1.373(4) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C35 C36 1.390(6) . ?
C35 C39 1.350(6) . ?
C36 H36 0.9300 . ?
C36 C37 1.397(7) . ?
C37 H37 0.9300 . ?
C37 C38 1.338(7) . ?
C38 H38 0.9300 . ?
C38 C39 1.327(6) . ?
C39 H39 0.9300 . ?
C40 C41 1.429(3) . ?
C40 C44 1.429(3) . ?
C41 H41 0.9300 . ?
C41 C42 1.413(3) . ?
C42 H42 0.9300 . ?
C42 C43 1.400(3) . ?
C43 H43 0.9300 . ?
C43 C44 1.411(3) . ?
C44 H44 0.9300 . ?
C45 C46 1.387(3) . ?
C45 C50 1.375(3) . ?
C46 H46 0.9300 . ?
C46 C47 1.377(3) . ?
C47 H47 0.9300 . ?
C47 C48 1.394(3) . ?
C48 C49 1.387(3) . ?
C48 C55 1.474(3) . ?
C49 H49 0.9300 . ?
C49 C50 1.386(3) . ?
C50 H50 0.9300 . ?
C51 H51 0.9300 . ?
C51 C52 1.419(3) . ?
C51 C55 1.417(3) . ?
C52 H52 0.9300 . ?
C52 C53 1.398(4) . ?
C53 H53 0.9300 . ?
C53 C54 1.407(3) . ?
C54 H54 0.9300 . ?
C54 C55 1.419(3) . ?
C56 H56 0.9300 . ?
C56 C57 1.373(5) . ?
C56 C60 1.332(6) . ?
C57 H57 0.9300 . ?
C57 C58 1.369(6) . ?
C58 H58 0.9300 . ?
C58 C59 1.412(6) . ?
C59 H59 0.9300 . ?
C59 C60 1.371(6) . ?
C60 H60 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
C2 Fe1 C61 41.09(9) . . ?
C2 Fe1 C1 68.08(10) . . ?
C2 Fe1 C4 68.11(11) . . ?
C2 Fe1 C5 40.68(10) . . ?
C61 Fe1 C5 69.05(10) . . ?
C1 Fe1 C61 40.73(9) . . ?
C1 Fe1 C4 40.64(10) . . ?
C1 Fe1 C5 68.04(11) . . ?
C4 Fe1 C61 68.91(10) . . ?
C4 Fe1 C5 40.25(10) . . ?
C6 Fe1 C2 108.31(13) . . ?
C6 Fe1 C61 123.93(14) . . ?
C6 Fe1 C1 160.53(16) . . ?
C6 Fe1 C4 157.61(17) . . ?
C6 Fe1 C5 122.59(15) . . ?
C6 Fe1 C7 39.96(14) . . ?
C6 Fe1 C8 66.87(15) . . ?
C6 Fe1 C9 67.53(16) . . ?
C7 Fe1 C2 124.25(15) . . ?
C7 Fe1 C61 160.34(17) . . ?
C7 Fe1 C1 157.89(16) . . ?
C7 Fe1 C4 122.39(14) . . ?
C7 Fe1 C5 108.20(13) . . ?
C7 Fe1 C8 39.33(15) . . ?
C8 Fe1 C2 159.57(18) . . ?
C8 Fe1 C61 158.29(19) . . ?
C8 Fe1 C1 123.21(16) . . ?
C8 Fe1 C4 108.29(14) . . ?
C8 Fe1 C5 123.61(16) . . ?
C9 Fe1 C2 159.63(19) . . ?
C9 Fe1 C61 123.28(16) . . ?
C9 Fe1 C1 108.77(14) . . ?
C9 Fe1 C4 123.54(17) . . ?
C9 Fe1 C5 158.65(19) . . ?
C9 Fe1 C7 66.30(15) . . ?
C9 Fe1 C8 39.08(15) . . ?
C10 Fe1 C2 123.91(17) . . ?
C10 Fe1 C61 108.09(13) . . ?
C10 Fe1 C1 123.88(14) . . ?
C10 Fe1 C4 159.36(18) . . ?
C10 Fe1 C5 159.49(19) . . ?
C10 Fe1 C6 40.98(15) . . ?
C10 Fe1 C7 67.25(14) . . ?
C10 Fe1 C8 66.49(16) . . ?
C10 Fe1 C9 39.82(15) . . ?
C51 Fe2 C52 41.00(10) . . ?
C51 Fe2 C53 68.39(11) . . ?
C51 Fe2 C54 68.35(10) . . ?
C51 Fe2 C55 40.92(9) . . ?
C52 Fe2 C53 40.34(11) . . ?
C52 Fe2 C54 68.23(11) . . ?
C52 Fe2 C55 69.09(9) . . ?
C53 Fe2 C55 68.92(9) . . ?
C54 Fe2 C53 40.61(10) . . ?
C54 Fe2 C55 40.95(9) . . ?
C56 Fe2 C51 164.23(19) . . ?
C56 Fe2 C52 127.32(15) . . ?
C56 Fe2 C53 109.44(15) . . ?
C56 Fe2 C54 120.91(19) . . ?
C56 Fe2 C55 154.3(2) . . ?
C56 Fe2 C60 38.50(17) . . ?
C57 Fe2 C51 153.87(18) . . ?
C57 Fe2 C52 163.94(19) . . ?
C57 Fe2 C53 126.93(19) . . ?
C57 Fe2 C54 108.24(15) . . ?
C57 Fe2 C55 119.28(15) . . ?
C57 Fe2 C56 39.85(16) . . ?
C57 Fe2 C59 66.9(2) . . ?
C57 Fe2 C60 66.31(18) . . ?
C58 Fe2 C51 119.54(18) . . ?
C58 Fe2 C52 155.0(2) . . ?
C58 Fe2 C53 163.0(2) . . ?
C58 Fe2 C54 125.40(19) . . ?
C58 Fe2 C55 106.44(13) . . ?
C58 Fe2 C56 67.20(16) . . ?
C58 Fe2 C57 39.85(18) . . ?
C58 Fe2 C59 41.12(19) . . ?
C58 Fe2 C60 67.90(16) . . ?
C59 Fe2 C51 108.86(16) . . ?
C59 Fe2 C52 120.7(2) . . ?
C59 Fe2 C53 154.5(2) . . ?
C59 Fe2 C54 164.1(2) . . ?
C59 Fe2 C55 126.71(19) . . ?
C59 Fe2 C56 65.9(2) . . ?
C59 Fe2 C60 39.72(18) . . ?
C60 Fe2 C51 128.0(2) . . ?
C60 Fe2 C52 109.54(15) . . ?
C60 Fe2 C53 120.70(17) . . ?
C60 Fe2 C54 154.1(2) . . ?
C60 Fe2 C55 164.5(2) . . ?
C35 Fe3 C36 40.32(19) . . ?
C35 Fe3 C37 67.05(19) . . ?
C35 Fe3 C40 107.71(14) . . ?
C35 Fe3 C41 119.73(17) . . ?
C35 Fe3 C42 153.9(2) . . ?
C35 Fe3 C43 164.9(2) . . ?
C35 Fe3 C44 127.5(2) . . ?
C36 Fe3 C40 128.0(2) . . ?
C36 Fe3 C41 109.31(16) . . ?
C36 Fe3 C42 120.2(2) . . ?
C36 Fe3 C43 152.9(3) . . ?
C36 Fe3 C44 165.9(3) . . ?
C37 Fe3 C36 40.4(2) . . ?
C37 Fe3 C40 167.1(3) . . ?
C37 Fe3 C41 129.8(3) . . ?
C37 Fe3 C42 110.07(16) . . ?
C37 Fe3 C43 119.0(2) . . ?
C37 Fe3 C44 151.3(3) . . ?
C38 Fe3 C35 65.97(18) . . ?
C38 Fe3 C36 66.5(2) . . ?
C38 Fe3 C37 38.9(2) . . ?
C38 Fe3 C40 151.4(3) . . ?
C38 Fe3 C41 166.7(3) . . ?
C38 Fe3 C42 129.2(2) . . ?
C38 Fe3 C43 109.25(16) . . ?
C38 Fe3 C44 118.7(2) . . ?
C39 Fe3 C35 39.39(17) . . ?
C39 Fe3 C36 66.67(19) . . ?
C39 Fe3 C37 65.8(2) . . ?
C39 Fe3 C38 38.81(19) . . ?
C39 Fe3 C40 118.3(2) . . ?
C39 Fe3 C41 152.8(3) . . ?
C39 Fe3 C42 165.3(3) . . ?
C39 Fe3 C43 128.0(2) . . ?
C39 Fe3 C44 108.36(15) . . ?
C40 Fe3 C42 69.06(9) . . ?
C40 Fe3 C43 69.17(9) . . ?
C41 Fe3 C40 41.25(9) . . ?
C41 Fe3 C42 40.70(9) . . ?
C41 Fe3 C43 68.32(10) . . ?
C41 Fe3 C44 68.63(10) . . ?
C43 Fe3 C42 40.15(10) . . ?
C44 Fe3 C40 41.24(9) . . ?
C44 Fe3 C42 68.04(10) . . ?
C44 Fe3 C43 40.62(9) . . ?
C21 S1 C24 99.44(10) . . ?
C20 N1 C45 118.28(17) . . ?
C23 N1 C20 121.22(17) . . ?
C23 N1 C45 116.64(17) . . ?
Fe1 C2 H2 126.2 . . ?
C61 C2 Fe1 69.75(14) . . ?
C61 C2 H2 125.6 . . ?
C5 C2 Fe1 69.98(14) . . ?
C5 C2 H2 125.6 . . ?
C5 C2 C61 108.8(2) . . ?
C2 C61 Fe1 69.16(13) . . ?
C2 C61 C11 127.9(2) . . ?
C1 C61 Fe1 69.43(13) . . ?
C1 C61 C2 106.2(2) . . ?
C1 C61 C11 125.8(2) . . ?
C11 C61 Fe1 128.47(17) . . ?
Fe1 C1 H1 126.5 . . ?
C61 C1 Fe1 69.84(14) . . ?
C61 C1 H1 125.5 . . ?
C4 C1 Fe1 69.73(14) . . ?
C4 C1 C61 109.1(2) . . ?
C4 C1 H1 125.5 . . ?
Fe1 C4 H4 126.0 . . ?
C1 C4 Fe1 69.63(14) . . ?
C1 C4 H4 125.9 . . ?
C5 C4 Fe1 70.06(15) . . ?
C5 C4 C1 108.1(2) . . ?
C5 C4 H4 125.9 . . ?
Fe1 C5 H5 126.5 . . ?
C2 C5 Fe1 69.33(14) . . ?
C2 C5 H5 126.1 . . ?
C4 C5 Fe1 69.69(15) . . ?
C4 C5 C2 107.9(2) . . ?
C4 C5 H5 126.1 . . ?
Fe1 C6 H6 125.2 . . ?
C7 C6 Fe1 70.29(18) . . ?
C7 C6 H6 126.8 . . ?
C7 C6 C10 106.4(3) . . ?
C10 C6 Fe1 69.30(18) . . ?
C10 C6 H6 126.8 . . ?
Fe1 C7 H7 125.6 . . ?
C6 C7 Fe1 69.75(18) . . ?
C6 C7 H7 125.7 . . ?
C8 C7 Fe1 70.49(19) . . ?
C8 C7 C6 108.6(3) . . ?
C8 C7 H7 125.7 . . ?
Fe1 C8 H8 125.8 . . ?
C7 C8 Fe1 70.2(2) . . ?
C7 C8 H8 125.5 . . ?
C9 C8 Fe1 70.1(2) . . ?
C9 C8 C7 108.9(4) . . ?
C9 C8 H8 125.5 . . ?
Fe1 C9 H9 125.3 . . ?
C8 C9 Fe1 70.8(2) . . ?
C8 C9 H9 125.7 . . ?
C8 C9 C10 108.7(4) . . ?
C10 C9 Fe1 69.8(2) . . ?
C10 C9 H9 125.7 . . ?
Fe1 C10 H10 125.2 . . ?
C6 C10 Fe1 69.73(18) . . ?
C6 C10 H10 126.3 . . ?
C9 C10 Fe1 70.4(2) . . ?
C9 C10 C6 107.4(3) . . ?
C9 C10 H10 126.3 . . ?
C12 C11 C61 121.5(2) . . ?
C12 C11 C16 117.1(2) . . ?
C16 C11 C61 121.3(2) . . ?
C11 C12 H12 119.3 . . ?
C13 C12 C11 121.5(2) . . ?
C13 C12 H12 119.3 . . ?
C12 C13 H13 119.3 . . ?
C12 C13 C14 121.4(2) . . ?
C14 C13 H13 119.3 . . ?
C13 C14 C17 121.3(2) . . ?
C15 C14 C13 117.2(2) . . ?
C15 C14 C17 121.5(2) . . ?
C14 C15 H15 119.3 . . ?
C14 C15 C16 121.4(2) . . ?
C16 C15 H15 119.3 . . ?
C11 C16 H16 119.4 . . ?
C15 C16 C11 121.1(2) . . ?
C15 C16 H16 119.4 . . ?
C18 C17 C14 123.7(2) . . ?
C18 C17 C22 116.4(2) . . ?
C22 C17 C14 119.9(2) . . ?
C17 C18 H18 119.0 . . ?
C19 C18 C17 122.0(2) . . ?
C19 C18 H18 119.0 . . ?
C18 C19 H19 119.2 . . ?
C18 C19 C20 121.5(2) . . ?
C20 C19 H19 119.2 . . ?
C19 C20 N1 122.9(2) . . ?
C19 C20 C21 116.7(2) . . ?
C21 C20 N1 120.30(19) . . ?
C20 C21 S1 120.92(17) . . ?
C22 C21 S1 117.64(17) . . ?
C22 C21 C20 121.2(2) . . ?
C17 C22 H22 119.0 . . ?
C21 C22 C17 122.0(2) . . ?
C21 C22 H22 119.0 . . ?
C24 C23 N1 121.51(19) . . ?
C24 C23 C28 116.9(2) . . ?
C28 C23 N1 121.6(2) . . ?
C23 C24 S1 120.28(17) . . ?
C25 C24 S1 118.33(17) . . ?
C25 C24 C23 121.3(2) . . ?
C24 C25 H25 118.9 . . ?
C24 C25 C26 122.3(2) . . ?
C26 C25 H25 118.9 . . ?
C25 C26 C29 121.1(2) . . ?
C27 C26 C25 115.9(2) . . ?
C27 C26 C29 122.9(2) . . ?
C26 C27 H27 118.7 . . ?
C28 C27 C26 122.6(2) . . ?
C28 C27 H27 118.7 . . ?
C23 C28 H28 119.6 . . ?
C27 C28 C23 120.9(2) . . ?
C27 C28 H28 119.6 . . ?
C30 C29 C26 122.5(2) . . ?
C34 C29 C26 122.9(2) . . ?
C34 C29 C30 114.5(2) . . ?
C29 C30 H30 118.9 . . ?
C31 C30 C29 122.2(2) . . ?
C31 C30 H30 118.9 . . ?
C30 C31 H31 118.8 . . ?
C32 C31 C30 122.4(2) . . ?
C32 C31 H31 118.8 . . ?
C31 C32 C40 121.4(2) . . ?
C33 C32 C31 115.7(2) . . ?
C33 C32 C40 123.0(2) . . ?
C32 C33 H33 119.0 . . ?
C32 C33 C34 122.1(3) . . ?
C34 C33 H33 119.0 . . ?
C29 C34 H34 118.5 . . ?
C33 C34 C29 123.0(2) . . ?
C33 C34 H34 118.5 . . ?
Fe3 C35 H35 125.3 . . ?
C36 C35 Fe3 70.3(2) . . ?
C36 C35 H35 126.3 . . ?
C39 C35 Fe3 69.7(2) . . ?
C39 C35 H35 126.3 . . ?
C39 C35 C36 107.4(4) . . ?
Fe3 C36 H36 125.5 . . ?
C35 C36 Fe3 69.4(2) . . ?
C35 C36 H36 127.0 . . ?
C35 C36 C37 106.1(4) . . ?
C37 C36 Fe3 69.7(2) . . ?
C37 C36 H36 127.0 . . ?
Fe3 C37 H37 125.8 . . ?
C36 C37 Fe3 69.9(2) . . ?
C36 C37 H37 126.3 . . ?
C38 C37 Fe3 69.7(2) . . ?
C38 C37 C36 107.4(5) . . ?
C38 C37 H37 126.3 . . ?
Fe3 C38 H38 124.6 . . ?
C37 C38 Fe3 71.5(3) . . ?
C37 C38 H38 125.1 . . ?
C39 C38 Fe3 70.4(2) . . ?
C39 C38 C37 109.8(5) . . ?
C39 C38 H38 125.1 . . ?
Fe3 C39 H39 124.5 . . ?
C35 C39 Fe3 70.9(2) . . ?
C35 C39 H39 125.4 . . ?
C38 C39 Fe3 70.8(3) . . ?
C38 C39 C35 109.3(5) . . ?
C38 C39 H39 125.4 . . ?
C32 C40 Fe3 123.76(15) . . ?
C41 C40 Fe3 69.08(13) . . ?
C41 C40 C32 126.5(2) . . ?
C41 C40 C44 106.1(2) . . ?
C44 C40 Fe3 69.19(13) . . ?
C44 C40 C32 127.3(2) . . ?
Fe3 C41 H41 126.0 . . ?
C40 C41 Fe3 69.67(12) . . ?
C40 C41 H41 125.7 . . ?
C42 C41 Fe3 70.26(13) . . ?
C42 C41 C40 108.6(2) . . ?
C42 C41 H41 125.7 . . ?
Fe3 C42 H42 126.8 . . ?
C41 C42 Fe3 69.04(13) . . ?
C41 C42 H42 125.8 . . ?
C43 C42 Fe3 69.89(14) . . ?
C43 C42 C41 108.4(2) . . ?
C43 C42 H42 125.8 . . ?
Fe3 C43 H43 126.4 . . ?
C42 C43 Fe3 69.97(14) . . ?
C42 C43 H43 126.0 . . ?
C42 C43 C44 108.1(2) . . ?
C44 C43 Fe3 69.23(13) . . ?
C44 C43 H43 126.0 . . ?
Fe3 C44 H44 126.3 . . ?
C40 C44 Fe3 69.57(13) . . ?
C40 C44 H44 125.6 . . ?
C43 C44 Fe3 70.15(14) . . ?
C43 C44 C40 108.9(2) . . ?
C43 C44 H44 125.6 . . ?
C46 C45 N1 121.18(19) . . ?
C50 C45 N1 119.4(2) . . ?
C50 C45 C46 119.4(2) . . ?
C45 C46 H46 119.9 . . ?
C47 C46 C45 120.1(2) . . ?
C47 C46 H46 119.9 . . ?
C46 C47 H47 119.4 . . ?
C46 C47 C48 121.2(2) . . ?
C48 C47 H47 119.4 . . ?
C47 C48 C55 121.0(2) . . ?
C49 C48 C47 117.6(2) . . ?
C49 C48 C55 121.4(2) . . ?
C48 C49 H49 119.3 . . ?
C50 C49 C48 121.3(2) . . ?
C50 C49 H49 119.3 . . ?
C45 C50 C49 120.1(2) . . ?
C45 C50 H50 120.0 . . ?
C49 C50 H50 120.0 . . ?
Fe2 C51 H51 126.5 . . ?
C52 C51 Fe2 69.59(15) . . ?
C52 C51 H51 125.8 . . ?
C55 C51 Fe2 69.72(13) . . ?
C55 C51 H51 125.8 . . ?
C55 C51 C52 108.4(2) . . ?
Fe2 C52 H52 126.2 . . ?
C51 C52 Fe2 69.41(14) . . ?
C51 C52 H52 126.0 . . ?
C53 C52 Fe2 69.91(15) . . ?
C53 C52 C51 107.9(2) . . ?
C53 C52 H52 126.0 . . ?
Fe2 C53 H53 126.3 . . ?
C52 C53 Fe2 69.74(15) . . ?
C52 C53 H53 125.9 . . ?
C52 C53 C54 108.3(2) . . ?
C54 C53 Fe2 69.63(14) . . ?
C54 C53 H53 125.9 . . ?
Fe2 C54 H54 126.6 . . ?
C53 C54 Fe2 69.76(15) . . ?
C53 C54 H54 125.7 . . ?
C53 C54 C55 108.7(2) . . ?
C55 C54 Fe2 69.59(14) . . ?
C55 C54 H54 125.7 . . ?
C48 C55 Fe2 125.96(15) . . ?
C51 C55 Fe2 69.36(13) . . ?
C51 C55 C48 126.9(2) . . ?
C51 C55 C54 106.8(2) . . ?
C54 C55 Fe2 69.46(13) . . ?
C54 C55 C48 126.3(2) . . ?
Fe2 C56 H56 125.4 . . ?
C57 C56 Fe2 69.9(2) . . ?
C57 C56 H56 125.4 . . ?
C60 C56 Fe2 71.0(2) . . ?
C60 C56 H56 125.4 . . ?
C60 C56 C57 109.3(4) . . ?
Fe2 C57 H57 125.7 . . ?
C56 C57 Fe2 70.3(2) . . ?
C56 C57 H57 125.7 . . ?
C58 C57 Fe2 69.8(2) . . ?
C58 C57 C56 108.6(4) . . ?
C58 C57 H57 125.7 . . ?
Fe2 C58 H58 124.5 . . ?
C57 C58 Fe2 70.3(2) . . ?
C57 C58 H58 127.1 . . ?
C57 C58 C59 105.9(4) . . ?
C59 C58 Fe2 69.8(2) . . ?
C59 C58 H58 127.1 . . ?
Fe2 C59 H59 126.0 . . ?
C58 C59 Fe2 69.1(2) . . ?
C58 C59 H59 126.1 . . ?
C60 C59 Fe2 70.4(2) . . ?
C60 C59 C58 107.8(5) . . ?
C60 C59 H59 126.1 . . ?
Fe2 C60 H60 125.4 . . ?
C56 C60 Fe2 70.5(2) . . ?
C56 C60 C59 108.4(4) . . ?
C56 C60 H60 125.8 . . ?
C59 C60 Fe2 69.8(2) . . ?
C59 C60 H60 125.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 C2 C61 C1 59.87(16) . . . . ?
Fe1 C2 C61 C11 -123.2(2) . . . . ?
Fe1 C2 C5 C4 -59.25(18) . . . . ?
Fe1 C61 C1 C4 58.85(18) . . . . ?
Fe1 C61 C11 C12 100.7(3) . . . . ?
Fe1 C61 C11 C16 -81.9(3) . . . . ?
Fe1 C1 C4 C5 59.71(18) . . . . ?
Fe1 C4 C5 C2 59.03(17) . . . . ?
Fe1 C6 C7 C8 60.0(2) . . . . ?
Fe1 C6 C10 C9 -60.6(2) . . . . ?
Fe1 C7 C8 C9 59.6(2) . . . . ?
Fe1 C8 C9 C10 59.8(2) . . . . ?
Fe1 C9 C10 C6 60.2(2) . . . . ?
Fe2 C51 C52 C53 -59.53(18) . . . . ?
Fe2 C51 C55 C48 -120.1(2) . . . . ?
Fe2 C51 C55 C54 59.67(16) . . . . ?
Fe2 C52 C53 C54 -59.18(18) . . . . ?
Fe2 C53 C54 C55 -58.88(17) . . . . ?
Fe2 C54 C55 C48 120.2(2) . . . . ?
Fe2 C54 C55 C51 -59.61(16) . . . . ?
Fe2 C56 C57 C58 59.6(3) . . . . ?
Fe2 C56 C60 C59 -59.8(3) . . . . ?
Fe2 C57 C58 C59 61.1(2) . . . . ?
Fe2 C58 C59 C60 60.0(3) . . . . ?
Fe2 C59 C60 C56 60.2(3) . . . . ?
Fe3 C35 C36 C37 60.4(3) . . . . ?
Fe3 C35 C39 C38 -60.7(3) . . . . ?
Fe3 C36 C37 C38 59.8(3) . . . . ?
Fe3 C37 C38 C39 60.2(3) . . . . ?
Fe3 C38 C39 C35 60.8(3) . . . . ?
Fe3 C40 C41 C42 -59.68(16) . . . . ?
Fe3 C40 C44 C43 59.32(16) . . . . ?
Fe3 C41 C42 C43 -58.98(17) . . . . ?
Fe3 C42 C43 C44 -58.93(16) . . . . ?
Fe3 C43 C44 C40 -58.97(16) . . . . ?
S1 C21 C22 C17 170.30(19) . . . . ?
S1 C24 C25 C26 -174.98(18) . . . . ?
N1 C20 C21 S1 9.5(3) . . . . ?
N1 C20 C21 C22 -176.6(2) . . . . ?
N1 C23 C24 S1 -5.1(3) . . . . ?
N1 C23 C24 C25 177.7(2) . . . . ?
N1 C23 C28 C27 -179.5(2) . . . . ?
N1 C45 C46 C47 176.4(2) . . . . ?
N1 C45 C50 C49 -177.9(2) . . . . ?
C2 C61 C1 Fe1 -59.70(16) . . . . ?
C2 C61 C1 C4 -0.8(3) . . . . ?
C2 C61 C11 C12 -166.8(2) . . . . ?
C2 C61 C11 C16 10.5(4) . . . . ?
C61 C2 C5 Fe1 59.14(17) . . . . ?
C61 C2 C5 C4 -0.1(3) . . . . ?
C61 C1 C4 Fe1 -58.92(17) . . . . ?
C61 C1 C4 C5 0.8(3) . . . . ?
C61 C11 C12 C13 172.4(2) . . . . ?
C61 C11 C16 C15 -172.8(2) . . . . ?
C1 C61 C11 C12 9.5(4) . . . . ?
C1 C61 C11 C16 -173.1(2) . . . . ?
C1 C4 C5 Fe1 -59.44(18) . . . . ?
C1 C4 C5 C2 -0.4(3) . . . . ?
C5 C2 C61 Fe1 -59.29(17) . . . . ?
C5 C2 C61 C1 0.6(3) . . . . ?
C5 C2 C61 C11 177.5(2) . . . . ?
C6 C7 C8 Fe1 -59.6(2) . . . . ?
C6 C7 C8 C9 0.0(4) . . . . ?
C7 C6 C10 Fe1 60.9(2) . . . . ?
C7 C6 C10 C9 0.3(4) . . . . ?
C7 C8 C9 Fe1 -59.6(2) . . . . ?
C7 C8 C9 C10 0.2(4) . . . . ?
C8 C9 C10 Fe1 -60.4(2) . . . . ?
C8 C9 C10 C6 -0.3(4) . . . . ?
C10 C6 C7 Fe1 -60.2(2) . . . . ?
C10 C6 C7 C8 -0.2(4) . . . . ?
C11 C61 C1 Fe1 123.3(2) . . . . ?
C11 C61 C1 C4 -177.9(2) . . . . ?
C11 C12 C13 C14 0.6(4) . . . . ?
C12 C11 C16 C15 4.6(4) . . . . ?
C12 C13 C14 C15 4.3(4) . . . . ?
C12 C13 C14 C17 -173.0(2) . . . . ?
C13 C14 C15 C16 -4.7(4) . . . . ?
C13 C14 C17 C18 -145.3(3) . . . . ?
C13 C14 C17 C22 36.4(3) . . . . ?
C14 C15 C16 C11 0.2(4) . . . . ?
C14 C17 C18 C19 -176.4(2) . . . . ?
C14 C17 C22 C21 178.4(2) . . . . ?
C15 C14 C17 C18 37.5(4) . . . . ?
C15 C14 C17 C22 -140.7(3) . . . . ?
C16 C11 C12 C13 -5.1(4) . . . . ?
C17 C14 C15 C16 172.6(2) . . . . ?
C17 C18 C19 C20 -0.1(4) . . . . ?
C18 C17 C22 C21 0.0(4) . . . . ?
C18 C19 C20 N1 178.6(2) . . . . ?
C18 C19 C20 C21 -3.6(4) . . . . ?
C19 C20 C21 S1 -168.47(18) . . . . ?
C19 C20 C21 C22 5.5(3) . . . . ?
C20 N1 C23 C24 -29.6(3) . . . . ?
C20 N1 C23 C28 151.5(2) . . . . ?
C20 N1 C45 C46 -62.4(3) . . . . ?
C20 N1 C45 C50 118.5(2) . . . . ?
C20 C21 C22 C17 -3.8(4) . . . . ?
C21 S1 C24 C23 32.0(2) . . . . ?
C21 S1 C24 C25 -150.67(19) . . . . ?
C22 C17 C18 C19 1.9(4) . . . . ?
C23 N1 C20 C19 -155.1(2) . . . . ?
C23 N1 C20 C21 27.1(3) . . . . ?
C23 N1 C45 C46 95.8(2) . . . . ?
C23 N1 C45 C50 -83.3(3) . . . . ?
C23 C24 C25 C26 2.3(3) . . . . ?
C24 S1 C21 C20 -34.4(2) . . . . ?
C24 S1 C21 C22 151.46(19) . . . . ?
C24 C23 C28 C27 1.5(3) . . . . ?
C24 C25 C26 C27 0.7(3) . . . . ?
C24 C25 C26 C29 -175.8(2) . . . . ?
C25 C26 C27 C28 -2.5(4) . . . . ?
C25 C26 C29 C30 168.6(2) . . . . ?
C25 C26 C29 C34 -9.0(4) . . . . ?
C26 C27 C28 C23 1.4(4) . . . . ?
C26 C29 C30 C31 -175.6(3) . . . . ?
C26 C29 C34 C33 174.1(3) . . . . ?
C27 C26 C29 C30 -7.6(4) . . . . ?
C27 C26 C29 C34 174.7(3) . . . . ?
C28 C23 C24 S1 173.88(17) . . . . ?
C28 C23 C24 C25 -3.3(3) . . . . ?
C29 C26 C27 C28 173.9(2) . . . . ?
C29 C30 C31 C32 1.3(5) . . . . ?
C30 C29 C34 C33 -3.7(5) . . . . ?
C30 C31 C32 C33 -3.2(5) . . . . ?
C30 C31 C32 C40 176.4(3) . . . . ?
C31 C32 C33 C34 1.7(5) . . . . ?
C31 C32 C40 Fe3 -91.1(3) . . . . ?
C31 C32 C40 C41 -3.4(4) . . . . ?
C31 C32 C40 C44 -179.5(3) . . . . ?
C32 C33 C34 C29 1.9(6) . . . . ?
C32 C40 C41 Fe3 -117.2(2) . . . . ?
C32 C40 C41 C42 -176.9(2) . . . . ?
C32 C40 C44 Fe3 117.2(2) . . . . ?
C32 C40 C44 C43 176.6(2) . . . . ?
C33 C32 C40 Fe3 88.5(3) . . . . ?
C33 C32 C40 C41 176.2(3) . . . . ?
C33 C32 C40 C44 0.1(4) . . . . ?
C34 C29 C30 C31 2.2(5) . . . . ?
C35 C36 C37 Fe3 -60.2(3) . . . . ?
C35 C36 C37 C38 -0.4(5) . . . . ?
C36 C35 C39 Fe3 60.5(3) . . . . ?
C36 C35 C39 C38 -0.2(4) . . . . ?
C36 C37 C38 Fe3 -59.9(3) . . . . ?
C36 C37 C38 C39 0.3(5) . . . . ?
C37 C38 C39 Fe3 -60.9(3) . . . . ?
C37 C38 C39 C35 -0.1(5) . . . . ?
C39 C35 C36 Fe3 -60.1(3) . . . . ?
C39 C35 C36 C37 0.3(4) . . . . ?
C40 C32 C33 C34 -177.9(3) . . . . ?
C40 C41 C42 Fe3 59.32(15) . . . . ?
C40 C41 C42 C43 0.3(3) . . . . ?
C41 C40 C44 Fe3 -59.53(15) . . . . ?
C41 C40 C44 C43 -0.2(2) . . . . ?
C41 C42 C43 Fe3 58.46(17) . . . . ?
C41 C42 C43 C44 -0.5(3) . . . . ?
C42 C43 C44 Fe3 59.39(17) . . . . ?
C42 C43 C44 C40 0.4(3) . . . . ?
C44 C40 C41 Fe3 59.61(15) . . . . ?
C44 C40 C41 C42 -0.1(2) . . . . ?
C45 N1 C20 C19 2.0(3) . . . . ?
C45 N1 C20 C21 -175.8(2) . . . . ?
C45 N1 C23 C24 172.9(2) . . . . ?
C45 N1 C23 C28 -6.0(3) . . . . ?
C45 C46 C47 C48 1.8(4) . . . . ?
C46 C45 C50 C49 3.0(3) . . . . ?
C46 C47 C48 C49 2.2(3) . . . . ?
C46 C47 C48 C55 -176.3(2) . . . . ?
C47 C48 C49 C50 -3.7(3) . . . . ?
C47 C48 C55 Fe2 -86.7(2) . . . . ?
C47 C48 C55 C51 3.3(3) . . . . ?
C47 C48 C55 C54 -176.5(2) . . . . ?
C48 C49 C50 C45 1.2(3) . . . . ?
C49 C48 C55 Fe2 94.8(2) . . . . ?
C49 C48 C55 C51 -175.2(2) . . . . ?
C49 C48 C55 C54 5.1(3) . . . . ?
C50 C45 C46 C47 -4.5(3) . . . . ?
C51 C52 C53 Fe2 59.21(18) . . . . ?
C51 C52 C53 C54 0.0(3) . . . . ?
C52 C51 C55 Fe2 -59.03(17) . . . . ?
C52 C51 C55 C48 -179.1(2) . . . . ?
C52 C51 C55 C54 0.6(3) . . . . ?
C52 C53 C54 Fe2 59.25(18) . . . . ?
C52 C53 C54 C55 0.4(3) . . . . ?
C53 C54 C55 Fe2 58.98(17) . . . . ?
C53 C54 C55 C48 179.2(2) . . . . ?
C53 C54 C55 C51 -0.6(3) . . . . ?
C55 C48 C49 C50 174.7(2) . . . . ?
C55 C51 C52 Fe2 59.10(17) . . . . ?
C55 C51 C52 C53 -0.4(3) . . . . ?
C56 C57 C58 Fe2 -59.9(3) . . . . ?
C56 C57 C58 C59 1.3(4) . . . . ?
C57 C56 C60 Fe2 59.5(3) . . . . ?
C57 C56 C60 C59 -0.3(5) . . . . ?
C57 C58 C59 Fe2 -61.5(2) . . . . ?
C57 C58 C59 C60 -1.4(4) . . . . ?
C58 C59 C60 Fe2 -59.2(3) . . . . ?
C58 C59 C60 C56 1.0(4) . . . . ?
C60 C56 C57 Fe2 -60.2(3) . . . . ?
C60 C56 C57 C58 -0.7(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 0.500 0.000 1.000 319.5 81.6 ?
2 0.500 0.500 0.500 319.5 81.6 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_exptl_crystal_mounting_method '293 K'
_olex2_submission_original_sample_id DG14
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.109
_oxdiff_exptl_absorpt_empirical_full_min 0.745
####################################################################### 
# 
# 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_dg_11_red
_database_code_depnum_ccdc_archive 'CCDC 2376697'
loop_
_audit_author_name
_audit_author_address
'NIKHIL JI TIWARI'
;IIT Indore
India
;
_audit_update_record             
;
2024-08-09 deposited with the CCDC.	2025-03-03 downloaded from the CCDC.
;
_audit_creation_date             2024-08-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '4(C50 H37 Fe2 N S)'
_chemical_formula_sum            'C200 H148 Fe8 N4 S4'
_chemical_formula_weight         3182.26
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C192 H148 Fe8 N12 S4 '
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   21.8411(5)
_cell_length_b                   10.6895(3)
_cell_length_c                   16.3082(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.229(2)
_cell_angle_gamma                90
_cell_volume                     3806.61(15)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    28922
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.2670
_cell_measurement_theta_min      2.1150
_shelx_estimated_absorpt_T_max   0.848
_shelx_estimated_absorpt_T_min   0.784
_exptl_absorpt_coefficient_mu    0.854
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78187
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.122a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1648
_exptl_crystal_preparation       'hexane:DCM mixture at 293 K'
_exptl_crystal_recrystallization_method '293 K'
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_av_unetI/netI     0.0275
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            58498
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         1.865
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -28.00   4.00   0.50   15.00    --  -11.09  57.00   0.00   64
  2  ω     17.00  55.00   0.50   15.00    --  -11.09  57.00   0.00   76
  3  ω     50.00  77.00   0.50   15.00    --   10.55  37.00  90.00   54
  4  ω      6.00  79.00   0.50   15.00    --   10.55  75.00 -48.00  146
  5  ω    -34.00  -1.00   0.50   15.00    --  -11.09  75.00 -48.00   66
  6  ω      0.00  47.00   0.50   15.00    --   10.55  37.00  90.00   94
  7  ω    -22.00  46.00   0.50   15.00    --   10.55 -99.00 150.00  136
  8  ω     12.00  50.00   0.50   15.00    --   10.55-125.00  60.00   76
  9  ω     -8.00  24.00   0.50   15.00    --  -11.09 -99.00 120.00   64
 10  ω    -20.00  24.00   0.50   15.00    --  -11.09 -99.00  60.00   88
 11  ω    -20.00   7.00   0.50   15.00    --  -11.09 -99.00   0.00   54
 12  ω    -23.00  24.00   0.50   15.00    --  -11.09 -99.00 -60.00   94
 13  ω     20.00  61.00   0.50   15.00    --   10.55-125.00-120.00   82
 14  ω     12.00  47.00   0.50   15.00    --   10.55-125.00-150.00   70
 15  ω    -15.00  15.00   0.50   15.00    --  -11.09 -75.00-176.00   60
 16  ω    -23.00  21.00   0.50   15.00    --  -11.09 -99.00-150.00   88
 17  ω    -23.00   2.00   0.50   15.00    --  -11.09 -99.00 -90.00   50
 18  ω    -46.00  21.00   0.50   15.00    --   10.55 -37.00-120.00  134
 19  ω    -57.00  15.00   0.50   15.00    --   10.55 -75.00-176.00  144
 20  ω    -77.00 -26.00   0.50   15.00    --  -11.09 -75.00-176.00  102
 21  ω    -77.00  -4.00   0.50   15.00    --  -11.09 -37.00   0.00  146
 22  ω    -62.00   5.00   0.50   15.00    --   10.55 -19.00 120.00  134
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0105574000
_diffrn_orient_matrix_UB_12      0.0210161000
_diffrn_orient_matrix_UB_13      0.0390644000
_diffrn_orient_matrix_UB_21      0.0154082000
_diffrn_orient_matrix_UB_22      0.0504472000
_diffrn_orient_matrix_UB_23      -0.0188385000
_diffrn_orient_matrix_UB_31      -0.0265778000
_diffrn_orient_matrix_UB_32      0.0376240000
_diffrn_orient_matrix_UB_33      0.0034385000
_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              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5110
_reflns_number_total             6696
_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 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.122a (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 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.515
_refine_diff_density_min         -0.458
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.150
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     495
_refine_ls_number_reflns         6696
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0395
_refine_ls_restrained_S_all      1.150
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0470P)²+0.6354P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0988
_refine_ls_wR_factor_ref         0.1047
_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:
 C6(H6), C8(H8), C10(H10)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C4(H4), C5(H5), C12(H12), C13(H13), C15(H15), C16(H16),
 C18(H18), C21(H21), C22(H22), C25(H25), C27(H27), C28(H28), C30(H30), C31(H31),
  C33(H33), C34(H34), C35(H35), C36(H36), C37(H37), C38(H38), C40(H40),
 C41(H41), C42(H42), C43(H43), C44(H44), C45(H45), C46(H46), C47(H47), C48(H48),
  C49(H49)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.94136(2) 0.97832(4) 0.83651(2) 0.06301(15) Uani 1 1 d . . . . .
Fe2 Fe 0.54673(2) 0.11213(3) -0.14940(2) 0.04855(13) Uani 1 1 d . . . . .
S1 S 0.72695(4) 0.71622(7) 0.27737(4) 0.0664(2) Uani 1 1 d . . . . .
N1 N 0.74828(10) 0.96424(17) 0.18278(12) 0.0506(5) Uani 1 1 d . . . . .
C1 C 0.94160(14) 0.7975(3) 0.79781(17) 0.0650(8) Uani 1 1 d . . . . .
H1 H 0.9083 0.7433 0.7966 0.078 Uiso 1 1 calc R U . . .
C2 C 0.95856(12) 0.8788(3) 0.73317(16) 0.0548(7) Uani 1 1 d . . . . .
C3 C 1.01180(13) 0.9447(3) 0.76080(18) 0.0703(8) Uani 1 1 d . . . . .
H3 H 1.0330 1.0047 0.7314 0.084 Uiso 1 1 calc R U . . .
C4 C 1.02648(16) 0.9025(4) 0.8407(2) 0.0920(11) Uani 1 1 d . . . . .
H4 H 1.0595 0.9298 0.8730 0.110 Uiso 1 1 calc R U . . .
C5 C 0.98321(18) 0.8125(4) 0.8637(2) 0.0881(10) Uani 1 1 d . . . . .
H5 H 0.9823 0.7705 0.9136 0.106 Uiso 1 1 calc R U . . .
C6 C 0.9407(4) 1.1281(11) 0.9065(7) 0.228(7) Uani 1 1 d . . . . .
H6 H 0.9766 1.1624 0.9358 0.274 Uiso 1 1 calc R U . . .
C7 C 0.9227(4) 1.1610(5) 0.8340(7) 0.156(3) Uani 1 1 d . . . . .
H7 H 0.939(2) 1.200(4) 0.796(3) 0.15(2) Uiso 1 1 d . . . . .
C8 C 0.8715(2) 1.0957(5) 0.8114(3) 0.1049(13) Uani 1 1 d . . . . .
H8 H 0.8475 1.1029 0.7602 0.126 Uiso 1 1 calc R U . . .
C9 C 0.8587(3) 1.0230(5) 0.8793(5) 0.124(2) Uani 1 1 d . . . . .
H9 H 0.832(2) 0.986(4) 0.876(3) 0.116(19) Uiso 1 1 d . . . . .
C10 C 0.9034(5) 1.0487(10) 0.9363(4) 0.184(4) Uani 1 1 d . . . . .
H10 H 0.9064 1.0125 0.9914 0.221 Uiso 1 1 calc R U . . .
C11 C 0.92719(11) 0.8929(2) 0.65255(15) 0.0481(6) Uani 1 1 d . . . . .
C12 C 0.87865(14) 0.8181(3) 0.62936(17) 0.0739(9) Uani 1 1 d . . . . .
H12 H 0.8651 0.7570 0.6653 0.089 Uiso 1 1 calc R U . . .
C13 C 0.84964(14) 0.8318(3) 0.55411(17) 0.0746(9) Uani 1 1 d . . . . .
H13 H 0.8163 0.7808 0.5412 0.090 Uiso 1 1 calc R U . . .
C14 C 0.86828(11) 0.9181(2) 0.49740(14) 0.0467(6) Uani 1 1 d . . . . .
C15 C 0.91627(14) 0.9933(3) 0.52137(18) 0.0740(9) Uani 1 1 d . . . . .
H15 H 0.9301 1.0542 0.4855 0.089 Uiso 1 1 calc R U . . .
C16 C 0.94444(14) 0.9809(3) 0.59722(19) 0.0765(9) Uani 1 1 d . . . . .
H16 H 0.9765 1.0346 0.6113 0.092 Uiso 1 1 calc R U . . .
C17 C 0.83783(11) 0.9300(2) 0.41561(14) 0.0466(6) Uani 1 1 d . . . . .
C18 C 0.80367(10) 0.8327(2) 0.38157(14) 0.0447(6) Uani 1 1 d . . . . .
H18 H 0.8005 0.7584 0.4108 0.054 Uiso 1 1 calc R U . . .
C19 C 0.77423(10) 0.8419(2) 0.30601(14) 0.0415(5) Uani 1 1 d . . . . .
C20 C 0.77861(11) 0.9511(2) 0.25943(14) 0.0448(6) Uani 1 1 d . . . . .
C21 C 0.81287(13) 1.0486(2) 0.29321(16) 0.0602(7) Uani 1 1 d . . . . .
H21 H 0.8166 1.1227 0.2639 0.072 Uiso 1 1 calc R U . . .
C22 C 0.84150(13) 1.0382(3) 0.36901(16) 0.0612(7) Uani 1 1 d . . . . .
H22 H 0.8639 1.1057 0.3895 0.073 Uiso 1 1 calc R U . . .
C23 C 0.72278(10) 0.8641(2) 0.13786(14) 0.0414(5) Uani 1 1 d . . . . .
C24 C 0.71175(10) 0.7470(2) 0.17328(13) 0.0417(5) Uani 1 1 d . . . . .
C25 C 0.68428(10) 0.6526(2) 0.12806(14) 0.0430(6) Uani 1 1 d . . . . .
H25 H 0.6778 0.5756 0.1530 0.052 Uiso 1 1 calc R U . . .
C26 C 0.66582(10) 0.6685(2) 0.04619(14) 0.0433(6) Uani 1 1 d . . . . .
C27 C 0.67825(11) 0.7835(2) 0.01140(15) 0.0481(6) Uani 1 1 d . . . . .
H27 H 0.6675 0.7970 -0.0434 0.058 Uiso 1 1 calc R U . . .
C28 C 0.70601(11) 0.8785(2) 0.05515(15) 0.0490(6) Uani 1 1 d . . . . .
H28 H 0.7138 0.9541 0.0292 0.059 Uiso 1 1 calc R U . . .
C29 C 0.63237(11) 0.5695(2) -0.00006(14) 0.0437(6) Uani 1 1 d . . . . .
C30 C 0.63948(12) 0.5546(3) -0.08395(16) 0.0588(7) Uani 1 1 d . . . . .
H30 H 0.6672 0.6052 -0.1109 0.071 Uiso 1 1 calc R U . . .
C31 C 0.60661(12) 0.4672(2) -0.12811(16) 0.0563(7) Uani 1 1 d . . . . .
H31 H 0.6124 0.4606 -0.1843 0.068 Uiso 1 1 calc R U . . .
C32 C 0.56502(11) 0.3887(2) -0.09104(15) 0.0460(6) Uani 1 1 d . . . . .
C33 C 0.55862(12) 0.4024(2) -0.00708(15) 0.0519(6) Uani 1 1 d . . . . .
H33 H 0.5316 0.3503 0.0200 0.062 Uiso 1 1 calc R U . . .
C34 C 0.59106(11) 0.4910(2) 0.03754(15) 0.0498(6) Uani 1 1 d . . . . .
H34 H 0.5851 0.4980 0.0936 0.060 Uiso 1 1 calc R U . . .
C35 C 0.47847(11) 0.2254(2) -0.11155(17) 0.0555(7) Uani 1 1 d . . . . .
H35 H 0.4626 0.2281 -0.0591 0.067 Uiso 1 1 calc R U . . .
C36 C 0.45684(13) 0.1485(3) -0.17620(19) 0.0631(8) Uani 1 1 d . . . . .
H36 H 0.4245 0.0921 -0.1737 0.076 Uiso 1 1 calc R U . . .
C37 C 0.49283(14) 0.1721(3) -0.24506(18) 0.0672(8) Uani 1 1 d . . . . .
H37 H 0.4884 0.1340 -0.2961 0.081 Uiso 1 1 calc R U . . .
C38 C 0.53698(13) 0.2639(2) -0.22323(16) 0.0605(7) Uani 1 1 d . . . . .
H38 H 0.5665 0.2963 -0.2575 0.073 Uiso 1 1 calc R U . . .
C39 C 0.52840(11) 0.2984(2) -0.13920(15) 0.0476(6) Uani 1 1 d . . . . .
C40 C 0.62523(15) 0.0830(3) -0.0833(2) 0.0779(10) Uani 1 1 d . . . . .
H40 H 0.6482 0.1440 -0.0561 0.094 Uiso 1 1 calc R U . . .
C41 C 0.57742(16) 0.0137(3) -0.0502(2) 0.0769(9) Uani 1 1 d . . . . .
H41 H 0.5629 0.0207 0.0028 0.092 Uiso 1 1 calc R U . . .
C42 C 0.55511(15) -0.0690(3) -0.1117(2) 0.0705(8) Uani 1 1 d . . . . .
H42 H 0.5234 -0.1262 -0.1062 0.085 Uiso 1 1 calc R U . . .
C43 C 0.58893(14) -0.0496(3) -0.1818(2) 0.0742(9) Uani 1 1 d . . . . .
H43 H 0.5837 -0.0916 -0.2314 0.089 Uiso 1 1 calc R U . . .
C44 C 0.63260(14) 0.0446(3) -0.1649(2) 0.0797(9) Uani 1 1 d . . . . .
H44 H 0.6611 0.0756 -0.2011 0.096 Uiso 1 1 calc R U . . .
C45 C 0.70290(15) 1.1663(3) 0.1554(2) 0.0790(9) Uani 1 1 d . . . . .
H45 H 0.6702 1.1438 0.1879 0.095 Uiso 1 1 calc R U . . .
C46 C 0.7041(2) 1.2831(3) 0.1182(3) 0.1051(13) Uani 1 1 d . . . . .
H46 H 0.6722 1.3390 0.1261 0.126 Uiso 1 1 calc R U . . .
C47 C 0.7511(2) 1.3160(3) 0.0707(2) 0.1020(13) Uani 1 1 d . . . . .
H47 H 0.7518 1.3945 0.0462 0.122 Uiso 1 1 calc R U . . .
C48 C 0.79717(19) 1.2350(4) 0.0587(2) 0.1006(12) Uani 1 1 d . . . . .
H48 H 0.8294 1.2574 0.0253 0.121 Uiso 1 1 calc R U . . .
C49 C 0.79696(14) 1.1191(3) 0.0956(2) 0.0731(9) Uani 1 1 d . . . . .
H49 H 0.8292 1.0640 0.0874 0.088 Uiso 1 1 calc R U . . .
C50 C 0.74987(11) 1.0850(2) 0.14395(15) 0.0472(6) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C1 2.033(3) . ?
Fe1 C2 2.035(2) . ?
Fe1 C3 2.025(3) . ?
Fe1 C4 2.028(3) . ?
Fe1 C5 2.039(3) . ?
Fe1 C6 1.967(6) . ?
Fe1 C7 1.995(5) . ?
Fe1 C8 2.011(4) . ?
Fe1 C9 2.006(5) . ?
Fe1 C10 1.990(5) . ?
Fe2 C35 2.027(3) . ?
Fe2 C36 2.039(3) . ?
Fe2 C37 2.038(3) . ?
Fe2 C38 2.028(3) . ?
Fe2 C39 2.038(2) . ?
Fe2 C40 2.029(3) . ?
Fe2 C41 2.031(3) . ?
Fe2 C42 2.039(3) . ?
Fe2 C43 2.035(3) . ?
Fe2 C44 2.031(3) . ?
S1 C19 1.751(2) . ?
S1 C24 1.754(2) . ?
N1 C20 1.409(3) . ?
N1 C23 1.406(3) . ?
N1 C50 1.439(3) . ?
C1 H1 0.9300 . ?
C1 C2 1.421(4) . ?
C1 C5 1.402(4) . ?
C2 C3 1.425(4) . ?
C2 C11 1.477(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.410(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.405(5) . ?
C5 H5 0.9300 . ?
C6 H6 0.9800 . ?
C6 C7 1.286(12) . ?
C6 C10 1.279(12) . ?
C7 H7 0.83(5) . ?
C7 C8 1.363(8) . ?
C8 H8 0.9800 . ?
C8 C9 1.385(7) . ?
C9 H9 0.71(4) . ?
C9 C10 1.362(9) . ?
C10 H10 0.9800 . ?
C11 C12 1.374(3) . ?
C11 C16 1.362(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.377(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.374(4) . ?
C14 C15 1.371(3) . ?
C14 C17 1.483(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.376(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.389(3) . ?
C17 C22 1.387(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.381(3) . ?
C19 C20 1.397(3) . ?
C20 C21 1.390(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.378(3) . ?
C22 H22 0.9300 . ?
C23 C24 1.401(3) . ?
C23 C28 1.398(3) . ?
C24 C25 1.379(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.397(3) . ?
C26 C27 1.383(3) . ?
C26 C29 1.483(3) . ?
C27 H27 0.9300 . ?
C27 C28 1.375(3) . ?
C28 H28 0.9300 . ?
C29 C30 1.390(3) . ?
C29 C34 1.385(3) . ?
C30 H30 0.9300 . ?
C30 C31 1.373(3) . ?
C31 H31 0.9300 . ?
C31 C32 1.385(3) . ?
C32 C33 1.387(3) . ?
C32 C39 1.470(3) . ?
C33 H33 0.9300 . ?
C33 C34 1.380(3) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C35 C36 1.411(4) . ?
C35 C39 1.422(3) . ?
C36 H36 0.9300 . ?
C36 C37 1.407(4) . ?
C37 H37 0.9300 . ?
C37 C38 1.416(4) . ?
C38 H38 0.9300 . ?
C38 C39 1.435(3) . ?
C40 H40 0.9300 . ?
C40 C41 1.398(4) . ?
C40 C44 1.404(4) . ?
C41 H41 0.9300 . ?
C41 C42 1.415(4) . ?
C42 H42 0.9300 . ?
C42 C43 1.390(4) . ?
C43 H43 0.9300 . ?
C43 C44 1.410(4) . ?
C44 H44 0.9300 . ?
C45 H45 0.9300 . ?
C45 C46 1.388(4) . ?
C45 C50 1.360(4) . ?
C46 H46 0.9300 . ?
C46 C47 1.346(5) . ?
C47 H47 0.9300 . ?
C47 C48 1.344(5) . ?
C48 H48 0.9300 . ?
C48 C49 1.377(4) . ?
C49 H49 0.9300 . ?
C49 C50 1.359(4) . ?

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
C1 Fe1 C2 40.89(11) . . ?
C1 Fe1 C5 40.28(12) . . ?
C2 Fe1 C5 68.65(12) . . ?
C3 Fe1 C1 68.60(13) . . ?
C3 Fe1 C2 41.08(11) . . ?
C3 Fe1 C4 40.71(12) . . ?
C3 Fe1 C5 68.62(14) . . ?
C4 Fe1 C1 67.80(14) . . ?
C4 Fe1 C2 68.52(12) . . ?
C4 Fe1 C5 40.42(14) . . ?
C6 Fe1 C1 162.6(5) . . ?
C6 Fe1 C2 155.5(5) . . ?
C6 Fe1 C3 120.9(4) . . ?
C6 Fe1 C4 108.9(3) . . ?
C6 Fe1 C5 126.2(4) . . ?
C6 Fe1 C7 37.9(4) . . ?
C6 Fe1 C8 66.1(3) . . ?
C6 Fe1 C9 65.6(3) . . ?
C6 Fe1 C10 37.7(3) . . ?
C7 Fe1 C1 157.8(3) . . ?
C7 Fe1 C2 122.4(3) . . ?
C7 Fe1 C3 108.6(2) . . ?
C7 Fe1 C4 125.3(3) . . ?
C7 Fe1 C5 161.0(3) . . ?
C7 Fe1 C8 39.8(2) . . ?
C7 Fe1 C9 65.7(2) . . ?
C8 Fe1 C1 122.48(17) . . ?
C8 Fe1 C2 108.09(14) . . ?
C8 Fe1 C3 124.72(18) . . ?
C8 Fe1 C4 161.3(2) . . ?
C8 Fe1 C5 157.2(2) . . ?
C9 Fe1 C1 110.04(18) . . ?
C9 Fe1 C2 126.6(2) . . ?
C9 Fe1 C3 162.7(3) . . ?
C9 Fe1 C4 156.1(3) . . ?
C9 Fe1 C5 122.3(2) . . ?
C9 Fe1 C8 40.3(2) . . ?
C10 Fe1 C1 128.1(3) . . ?
C10 Fe1 C2 164.3(4) . . ?
C10 Fe1 C3 154.3(4) . . ?
C10 Fe1 C4 121.4(3) . . ?
C10 Fe1 C5 110.1(3) . . ?
C10 Fe1 C7 63.8(4) . . ?
C10 Fe1 C8 66.6(3) . . ?
C10 Fe1 C9 39.8(3) . . ?
C35 Fe2 C36 40.59(10) . . ?
C35 Fe2 C37 68.20(12) . . ?
C35 Fe2 C38 68.56(12) . . ?
C35 Fe2 C39 40.94(10) . . ?
C35 Fe2 C40 123.27(12) . . ?
C35 Fe2 C41 107.42(13) . . ?
C35 Fe2 C42 122.52(12) . . ?
C35 Fe2 C43 157.97(12) . . ?
C35 Fe2 C44 159.65(13) . . ?
C37 Fe2 C36 40.38(11) . . ?
C37 Fe2 C39 69.14(10) . . ?
C37 Fe2 C42 125.19(12) . . ?
C38 Fe2 C36 68.42(12) . . ?
C38 Fe2 C37 40.75(10) . . ?
C38 Fe2 C39 41.33(10) . . ?
C38 Fe2 C40 120.98(13) . . ?
C38 Fe2 C41 156.28(12) . . ?
C38 Fe2 C42 161.09(12) . . ?
C38 Fe2 C43 124.59(13) . . ?
C38 Fe2 C44 107.23(13) . . ?
C39 Fe2 C36 69.00(10) . . ?
C39 Fe2 C42 156.89(12) . . ?
C40 Fe2 C36 160.30(14) . . ?
C40 Fe2 C37 157.29(15) . . ?
C40 Fe2 C39 105.77(11) . . ?
C40 Fe2 C41 40.28(13) . . ?
C40 Fe2 C42 67.96(13) . . ?
C40 Fe2 C43 67.99(12) . . ?
C40 Fe2 C44 40.47(13) . . ?
C41 Fe2 C36 124.68(14) . . ?
C41 Fe2 C37 161.43(14) . . ?
C41 Fe2 C39 120.21(12) . . ?
C41 Fe2 C42 40.70(12) . . ?
C41 Fe2 C43 67.85(13) . . ?
C42 Fe2 C36 108.99(13) . . ?
C43 Fe2 C36 123.06(12) . . ?
C43 Fe2 C37 109.02(13) . . ?
C43 Fe2 C39 160.42(12) . . ?
C43 Fe2 C42 39.90(12) . . ?
C44 Fe2 C36 158.22(14) . . ?
C44 Fe2 C37 122.47(14) . . ?
C44 Fe2 C39 122.76(12) . . ?
C44 Fe2 C41 67.96(15) . . ?
C44 Fe2 C42 67.81(13) . . ?
C44 Fe2 C43 40.60(12) . . ?
C19 S1 C24 102.26(11) . . ?
C20 N1 C50 117.70(19) . . ?
C23 N1 C20 124.03(19) . . ?
C23 N1 C50 117.9(2) . . ?
Fe1 C1 H1 126.3 . . ?
C2 C1 Fe1 69.62(16) . . ?
C2 C1 H1 125.6 . . ?
C5 C1 Fe1 70.08(19) . . ?
C5 C1 H1 125.6 . . ?
C5 C1 C2 108.9(3) . . ?
C1 C2 Fe1 69.48(15) . . ?
C1 C2 C3 107.0(2) . . ?
C1 C2 C11 126.8(2) . . ?
C3 C2 Fe1 69.11(15) . . ?
C3 C2 C11 126.2(3) . . ?
C11 C2 Fe1 126.42(18) . . ?
Fe1 C3 H3 125.8 . . ?
C2 C3 Fe1 69.81(16) . . ?
C2 C3 H3 126.2 . . ?
C4 C3 Fe1 69.75(19) . . ?
C4 C3 C2 107.6(3) . . ?
C4 C3 H3 126.2 . . ?
Fe1 C4 H4 126.3 . . ?
C3 C4 Fe1 69.55(17) . . ?
C3 C4 H4 125.5 . . ?
C5 C4 Fe1 70.2(2) . . ?
C5 C4 C3 109.0(3) . . ?
C5 C4 H4 125.5 . . ?
Fe1 C5 H5 126.3 . . ?
C1 C5 Fe1 69.64(18) . . ?
C1 C5 C4 107.6(3) . . ?
C1 C5 H5 126.2 . . ?
C4 C5 Fe1 69.4(2) . . ?
C4 C5 H5 126.2 . . ?
Fe1 C6 H6 124.8 . . ?
C7 C6 Fe1 72.2(4) . . ?
C7 C6 H6 124.8 . . ?
C10 C6 Fe1 72.1(5) . . ?
C10 C6 H6 124.8 . . ?
C10 C6 C7 110.2(9) . . ?
Fe1 C7 H7 115(3) . . ?
C6 C7 Fe1 69.9(5) . . ?
C6 C7 H7 134(4) . . ?
C6 C7 C8 110.0(7) . . ?
C8 C7 Fe1 70.8(3) . . ?
C8 C7 H7 115(4) . . ?
Fe1 C8 H8 127.7 . . ?
C7 C8 Fe1 69.5(3) . . ?
C7 C8 H8 127.7 . . ?
C7 C8 C9 104.4(6) . . ?
C9 C8 Fe1 69.7(3) . . ?
C9 C8 H8 127.7 . . ?
Fe1 C9 H9 126(4) . . ?
C8 C9 Fe1 70.0(3) . . ?
C8 C9 H9 116(4) . . ?
C10 C9 Fe1 69.4(3) . . ?
C10 C9 C8 106.2(5) . . ?
C10 C9 H9 138(4) . . ?
Fe1 C10 H10 125.5 . . ?
C6 C10 Fe1 70.2(4) . . ?
C6 C10 C9 109.1(8) . . ?
C6 C10 H10 125.5 . . ?
C9 C10 Fe1 70.7(3) . . ?
C9 C10 H10 125.5 . . ?
C12 C11 C2 121.7(2) . . ?
C16 C11 C2 122.0(2) . . ?
C16 C11 C12 116.2(2) . . ?
C11 C12 H12 119.3 . . ?
C11 C12 C13 121.4(3) . . ?
C13 C12 H12 119.3 . . ?
C12 C13 H13 118.9 . . ?
C14 C13 C12 122.3(3) . . ?
C14 C13 H13 118.9 . . ?
C13 C14 C17 121.9(2) . . ?
C15 C14 C13 115.9(2) . . ?
C15 C14 C17 122.1(2) . . ?
C14 C15 H15 119.2 . . ?
C14 C15 C16 121.6(3) . . ?
C16 C15 H15 119.2 . . ?
C11 C16 C15 122.5(3) . . ?
C11 C16 H16 118.7 . . ?
C15 C16 H16 118.7 . . ?
C18 C17 C14 121.4(2) . . ?
C22 C17 C14 122.3(2) . . ?
C22 C17 C18 116.3(2) . . ?
C17 C18 H18 118.7 . . ?
C19 C18 C17 122.6(2) . . ?
C19 C18 H18 118.7 . . ?
C18 C19 S1 116.35(18) . . ?
C18 C19 C20 120.6(2) . . ?
C20 C19 S1 122.86(18) . . ?
C19 C20 N1 122.0(2) . . ?
C21 C20 N1 121.0(2) . . ?
C21 C20 C19 117.0(2) . . ?
C20 C21 H21 119.1 . . ?
C22 C21 C20 121.7(2) . . ?
C22 C21 H21 119.1 . . ?
C17 C22 H22 119.1 . . ?
C21 C22 C17 121.9(2) . . ?
C21 C22 H22 119.1 . . ?
C24 C23 N1 122.3(2) . . ?
C28 C23 N1 120.7(2) . . ?
C28 C23 C24 116.9(2) . . ?
C23 C24 S1 122.42(18) . . ?
C25 C24 S1 116.81(18) . . ?
C25 C24 C23 120.6(2) . . ?
C24 C25 H25 118.8 . . ?
C24 C25 C26 122.4(2) . . ?
C26 C25 H25 118.8 . . ?
C25 C26 C29 121.9(2) . . ?
C27 C26 C25 116.4(2) . . ?
C27 C26 C29 121.6(2) . . ?
C26 C27 H27 118.9 . . ?
C28 C27 C26 122.1(2) . . ?
C28 C27 H27 118.9 . . ?
C23 C28 H28 119.2 . . ?
C27 C28 C23 121.5(2) . . ?
C27 C28 H28 119.3 . . ?
C30 C29 C26 121.2(2) . . ?
C34 C29 C26 121.7(2) . . ?
C34 C29 C30 117.0(2) . . ?
C29 C30 H30 119.1 . . ?
C31 C30 C29 121.8(2) . . ?
C31 C30 H30 119.1 . . ?
C30 C31 H31 119.2 . . ?
C30 C31 C32 121.6(2) . . ?
C32 C31 H31 119.2 . . ?
C31 C32 C33 116.6(2) . . ?
C31 C32 C39 121.3(2) . . ?
C33 C32 C39 122.1(2) . . ?
C32 C33 H33 118.9 . . ?
C34 C33 C32 122.1(2) . . ?
C34 C33 H33 118.9 . . ?
C29 C34 H34 119.5 . . ?
C33 C34 C29 120.9(2) . . ?
C33 C34 H34 119.5 . . ?
Fe2 C35 H35 126.1 . . ?
C36 C35 Fe2 70.16(15) . . ?
C36 C35 H35 125.4 . . ?
C36 C35 C39 109.2(2) . . ?
C39 C35 Fe2 69.94(14) . . ?
C39 C35 H35 125.4 . . ?
Fe2 C36 H36 126.6 . . ?
C35 C36 Fe2 69.25(14) . . ?
C35 C36 H36 126.0 . . ?
C37 C36 Fe2 69.74(16) . . ?
C37 C36 C35 107.9(2) . . ?
C37 C36 H36 126.0 . . ?
Fe2 C37 H37 126.5 . . ?
C36 C37 Fe2 69.88(15) . . ?
C36 C37 H37 125.9 . . ?
C36 C37 C38 108.2(3) . . ?
C38 C37 Fe2 69.28(15) . . ?
C38 C37 H37 125.9 . . ?
Fe2 C38 H38 126.1 . . ?
C37 C38 Fe2 69.97(16) . . ?
C37 C38 H38 125.8 . . ?
C37 C38 C39 108.4(3) . . ?
C39 C38 Fe2 69.70(14) . . ?
C39 C38 H38 125.8 . . ?
C32 C39 Fe2 125.40(16) . . ?
C35 C39 Fe2 69.12(14) . . ?
C35 C39 C32 127.1(2) . . ?
C35 C39 C38 106.2(2) . . ?
C38 C39 Fe2 68.97(14) . . ?
C38 C39 C32 126.7(2) . . ?
Fe2 C40 H40 125.9 . . ?
C41 C40 Fe2 69.93(17) . . ?
C41 C40 H40 125.9 . . ?
C41 C40 C44 108.2(3) . . ?
C44 C40 Fe2 69.80(17) . . ?
C44 C40 H40 125.9 . . ?
Fe2 C41 H41 125.8 . . ?
C40 C41 Fe2 69.79(18) . . ?
C40 C41 H41 126.1 . . ?
C40 C41 C42 107.8(3) . . ?
C42 C41 Fe2 69.92(17) . . ?
C42 C41 H41 126.1 . . ?
Fe2 C42 H42 126.3 . . ?
C41 C42 Fe2 69.37(17) . . ?
C41 C42 H42 126.0 . . ?
C43 C42 Fe2 69.90(17) . . ?
C43 C42 C41 108.0(3) . . ?
C43 C42 H42 126.0 . . ?
Fe2 C43 H43 126.0 . . ?
C42 C43 Fe2 70.20(17) . . ?
C42 C43 H43 125.8 . . ?
C42 C43 C44 108.3(3) . . ?
C44 C43 Fe2 69.54(17) . . ?
C44 C43 H43 125.8 . . ?
Fe2 C44 H44 125.8 . . ?
C40 C44 Fe2 69.73(17) . . ?
C40 C44 C43 107.7(3) . . ?
C40 C44 H44 126.2 . . ?
C43 C44 Fe2 69.86(17) . . ?
C43 C44 H44 126.2 . . ?
C46 C45 H45 120.2 . . ?
C50 C45 H45 120.2 . . ?
C50 C45 C46 119.5(3) . . ?
C45 C46 H46 119.7 . . ?
C47 C46 C45 120.5(3) . . ?
C47 C46 H46 119.7 . . ?
C46 C47 H47 120.1 . . ?
C48 C47 C46 119.8(3) . . ?
C48 C47 H47 120.1 . . ?
C47 C48 H48 119.8 . . ?
C47 C48 C49 120.4(3) . . ?
C49 C48 H48 119.8 . . ?
C48 C49 H49 119.9 . . ?
C50 C49 C48 120.3(3) . . ?
C50 C49 H49 119.9 . . ?
C45 C50 N1 119.2(2) . . ?
C49 C50 N1 121.4(2) . . ?
C49 C50 C45 119.4(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 C1 C2 C3 59.19(19) . . . . ?
Fe1 C1 C2 C11 -120.8(3) . . . . ?
Fe1 C1 C5 C4 -59.2(3) . . . . ?
Fe1 C2 C3 C4 59.8(2) . . . . ?
Fe1 C2 C11 C12 -95.4(3) . . . . ?
Fe1 C2 C11 C16 84.2(3) . . . . ?
Fe1 C3 C4 C5 59.3(3) . . . . ?
Fe1 C4 C5 C1 59.4(2) . . . . ?
Fe1 C6 C7 C8 59.6(5) . . . . ?
Fe1 C6 C10 C9 -60.3(5) . . . . ?
Fe1 C7 C8 C9 61.3(3) . . . . ?
Fe1 C8 C9 C10 60.3(4) . . . . ?
Fe1 C9 C10 C6 59.9(6) . . . . ?
Fe2 C35 C36 C37 -59.20(19) . . . . ?
Fe2 C35 C39 C32 -119.3(2) . . . . ?
Fe2 C35 C39 C38 59.30(17) . . . . ?
Fe2 C36 C37 C38 -58.85(19) . . . . ?
Fe2 C37 C38 C39 -59.29(18) . . . . ?
Fe2 C38 C39 C32 119.2(2) . . . . ?
Fe2 C38 C39 C35 -59.40(16) . . . . ?
Fe2 C40 C41 C42 59.8(2) . . . . ?
Fe2 C40 C44 C43 -59.8(2) . . . . ?
Fe2 C41 C42 C43 59.5(2) . . . . ?
Fe2 C42 C43 C44 59.3(2) . . . . ?
Fe2 C43 C44 C40 59.7(2) . . . . ?
S1 C19 C20 N1 -4.5(3) . . . . ?
S1 C19 C20 C21 173.56(19) . . . . ?
S1 C24 C25 C26 175.30(18) . . . . ?
N1 C20 C21 C22 178.3(2) . . . . ?
N1 C23 C24 S1 1.6(3) . . . . ?
N1 C23 C24 C25 177.3(2) . . . . ?
N1 C23 C28 C27 -176.7(2) . . . . ?
C1 C2 C3 Fe1 -59.43(19) . . . . ?
C1 C2 C3 C4 0.3(3) . . . . ?
C1 C2 C11 C12 -4.9(4) . . . . ?
C1 C2 C11 C16 174.7(3) . . . . ?
C2 C1 C5 Fe1 59.0(2) . . . . ?
C2 C1 C5 C4 -0.3(4) . . . . ?
C2 C3 C4 Fe1 -59.8(2) . . . . ?
C2 C3 C4 C5 -0.5(4) . . . . ?
C2 C11 C12 C13 180.0(3) . . . . ?
C2 C11 C16 C15 178.8(3) . . . . ?
C3 C2 C11 C12 175.1(3) . . . . ?
C3 C2 C11 C16 -5.3(4) . . . . ?
C3 C4 C5 Fe1 -58.9(2) . . . . ?
C3 C4 C5 C1 0.5(4) . . . . ?
C5 C1 C2 Fe1 -59.2(2) . . . . ?
C5 C1 C2 C3 -0.1(3) . . . . ?
C5 C1 C2 C11 180.0(3) . . . . ?
C6 C7 C8 Fe1 -59.0(6) . . . . ?
C6 C7 C8 C9 2.3(7) . . . . ?
C7 C6 C10 Fe1 62.6(6) . . . . ?
C7 C6 C10 C9 2.3(11) . . . . ?
C7 C8 C9 Fe1 -61.2(3) . . . . ?
C7 C8 C9 C10 -0.9(5) . . . . ?
C8 C9 C10 Fe1 -60.7(4) . . . . ?
C8 C9 C10 C6 -0.8(8) . . . . ?
C10 C6 C7 Fe1 -62.5(7) . . . . ?
C10 C6 C7 C8 -2.9(10) . . . . ?
C11 C2 C3 Fe1 120.5(3) . . . . ?
C11 C2 C3 C4 -179.7(3) . . . . ?
C11 C12 C13 C14 1.6(5) . . . . ?
C12 C11 C16 C15 -1.6(5) . . . . ?
C12 C13 C14 C15 -2.3(5) . . . . ?
C12 C13 C14 C17 178.4(3) . . . . ?
C13 C14 C15 C16 1.1(5) . . . . ?
C13 C14 C17 C18 -21.3(4) . . . . ?
C13 C14 C17 C22 158.5(3) . . . . ?
C14 C15 C16 C11 0.9(5) . . . . ?
C14 C17 C18 C19 179.2(2) . . . . ?
C14 C17 C22 C21 -179.8(2) . . . . ?
C15 C14 C17 C18 159.4(3) . . . . ?
C15 C14 C17 C22 -20.9(4) . . . . ?
C16 C11 C12 C13 0.4(5) . . . . ?
C17 C14 C15 C16 -179.6(3) . . . . ?
C17 C18 C19 S1 -173.71(19) . . . . ?
C17 C18 C19 C20 1.1(4) . . . . ?
C18 C17 C22 C21 0.0(4) . . . . ?
C18 C19 C20 N1 -178.9(2) . . . . ?
C18 C19 C20 C21 -0.9(4) . . . . ?
C19 S1 C24 C23 -15.6(2) . . . . ?
C19 S1 C24 C25 168.58(18) . . . . ?
C19 C20 C21 C22 0.3(4) . . . . ?
C20 N1 C23 C24 16.1(4) . . . . ?
C20 N1 C23 C28 -165.3(2) . . . . ?
C20 N1 C50 C45 -94.3(3) . . . . ?
C20 N1 C50 C49 86.3(3) . . . . ?
C20 C21 C22 C17 0.2(4) . . . . ?
C22 C17 C18 C19 -0.6(4) . . . . ?
C23 N1 C20 C19 -14.6(4) . . . . ?
C23 N1 C20 C21 167.4(2) . . . . ?
C23 N1 C50 C45 92.9(3) . . . . ?
C23 N1 C50 C49 -86.5(3) . . . . ?
C23 C24 C25 C26 -0.5(4) . . . . ?
C24 S1 C19 C18 -168.30(18) . . . . ?
C24 S1 C19 C20 17.1(2) . . . . ?
C24 C23 C28 C27 2.0(4) . . . . ?
C24 C25 C26 C27 2.0(3) . . . . ?
C24 C25 C26 C29 -175.6(2) . . . . ?
C25 C26 C27 C28 -1.4(3) . . . . ?
C25 C26 C29 C30 -148.2(2) . . . . ?
C25 C26 C29 C34 34.2(3) . . . . ?
C26 C27 C28 C23 -0.5(4) . . . . ?
C26 C29 C30 C31 -176.9(2) . . . . ?
C26 C29 C34 C33 177.5(2) . . . . ?
C27 C26 C29 C30 34.4(3) . . . . ?
C27 C26 C29 C34 -143.2(2) . . . . ?
C28 C23 C24 S1 -177.05(18) . . . . ?
C28 C23 C24 C25 -1.4(3) . . . . ?
C29 C26 C27 C28 176.1(2) . . . . ?
C29 C30 C31 C32 -0.6(4) . . . . ?
C30 C29 C34 C33 -0.1(4) . . . . ?
C30 C31 C32 C33 -0.4(4) . . . . ?
C30 C31 C32 C39 177.8(2) . . . . ?
C31 C32 C33 C34 1.1(4) . . . . ?
C31 C32 C39 Fe2 100.2(3) . . . . ?
C31 C32 C39 C35 -170.4(2) . . . . ?
C31 C32 C39 C38 11.3(4) . . . . ?
C32 C33 C34 C29 -0.8(4) . . . . ?
C33 C32 C39 Fe2 -81.7(3) . . . . ?
C33 C32 C39 C35 7.7(4) . . . . ?
C33 C32 C39 C38 -170.6(2) . . . . ?
C34 C29 C30 C31 0.8(4) . . . . ?
C35 C36 C37 Fe2 58.90(18) . . . . ?
C35 C36 C37 C38 0.0(3) . . . . ?
C36 C35 C39 Fe2 -59.33(18) . . . . ?
C36 C35 C39 C32 -178.6(2) . . . . ?
C36 C35 C39 C38 0.0(3) . . . . ?
C36 C37 C38 Fe2 59.2(2) . . . . ?
C36 C37 C38 C39 -0.1(3) . . . . ?
C37 C38 C39 Fe2 59.45(19) . . . . ?
C37 C38 C39 C32 178.6(2) . . . . ?
C37 C38 C39 C35 0.1(3) . . . . ?
C39 C32 C33 C34 -177.1(2) . . . . ?
C39 C35 C36 Fe2 59.19(17) . . . . ?
C39 C35 C36 C37 0.0(3) . . . . ?
C40 C41 C42 Fe2 -59.7(2) . . . . ?
C40 C41 C42 C43 -0.3(3) . . . . ?
C41 C40 C44 Fe2 59.6(2) . . . . ?
C41 C40 C44 C43 -0.2(3) . . . . ?
C41 C42 C43 Fe2 -59.1(2) . . . . ?
C41 C42 C43 C44 0.2(3) . . . . ?
C42 C43 C44 Fe2 -59.7(2) . . . . ?
C42 C43 C44 C40 0.0(3) . . . . ?
C44 C40 C41 Fe2 -59.5(2) . . . . ?
C44 C40 C41 C42 0.3(3) . . . . ?
C45 C46 C47 C48 0.4(7) . . . . ?
C46 C45 C50 N1 180.0(3) . . . . ?
C46 C45 C50 C49 -0.6(5) . . . . ?
C46 C47 C48 C49 -0.8(7) . . . . ?
C47 C48 C49 C50 0.6(6) . . . . ?
C48 C49 C50 N1 179.6(3) . . . . ?
C48 C49 C50 C45 0.2(5) . . . . ?
C50 N1 C20 C19 173.0(2) . . . . ?
C50 N1 C20 C21 -4.9(3) . . . . ?
C50 N1 C23 C24 -171.5(2) . . . . ?
C50 N1 C23 C28 7.1(3) . . . . ?
C50 C45 C46 C47 0.4(6) . . . . ?

_olex2_exptl_crystal_mounting_method '293 K'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.274
_oxdiff_exptl_absorpt_empirical_full_min 0.720
