# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2020

####################################################################### 
# 
# 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_17SW003LT
_database_code_depnum_ccdc_archive 'CCDC 1946471'
loop_
_audit_author_name
_audit_author_address
'Kuppuswamy Arumugam'
;Wright State University
United States of America
;
_audit_update_record             
;
2019-08-10 deposited with the CCDC.	2020-09-07 downloaded from the CCDC.
;
_audit_creation_date             2017-03-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_shelx_SHELXL_version_number     2014/7
_publcif_datablock.id            {0965e6ac-5048-4630-add0-c66cf9383731}

loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max

loop_
_publcif_info_exptl_table_header_item
?
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C49 H44 Fe N2 S4'
_chemical_formula_sum            'C49 H44 Fe N2 S4'
_chemical_formula_weight         844.95
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   27.790(3)
_cell_length_b                   7.9364(10)
_cell_length_c                   22.386(2)
_cell_angle_alpha                90
_cell_angle_beta                 120.634(3)
_cell_angle_gamma                90
_cell_volume                     4248.3(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6386
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      24.65
_cell_measurement_theta_min      2.70
_shelx_estimated_absorpt_T_max   0.799
_shelx_estimated_absorpt_T_min   0.742
_exptl_absorpt_coefficient_mu    0.588
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9136
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1131 before and 0.0492 after correction.
The Ratio of minimum to maximum transmission is 0.9136.
The λ/2 correction factor is 0.0040.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1768
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.53
_exptl_crystal_size_min          0.4
_exptl_special_details           ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_av_unetI/netI     0.0280
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            23160
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.028
_diffrn_reflns_theta_max         25.028
_diffrn_reflns_theta_min         2.704
_diffrn_ambient_temperature      183.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART X2S benchtop diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  'doubly curved silicon crystal'
_diffrn_radiation_source         'XOS X-beam microfocus source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3147
_reflns_number_total             3739
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'APEX2. Ver. 2014.11-0. (Bruker-AXS, 2014a)'
_computing_data_collection       'APEX2. Ver. 2014.11-0. (Bruker-AXS, 2014a)'
_computing_data_reduction        'SAINT. Ver. 8.34A. (Bruker-AXS, 2014b)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  
;
Olex2 (Dolomanov et al., 2009), Platon (Spek, 2009), Mercury (Macrae et al,
 2006)'
;
_computing_structure_refinement  'XL. Ver. 2014/7. (Sheldrick, 2015b)'
_computing_structure_solution    'XT. Ver. 2014/4. (Sheldrick, 2015a)'
_refine_diff_density_max         0.422
_refine_diff_density_min         -0.204
_refine_diff_density_rms         0.050
_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     257
_refine_ls_number_reflns         3739
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0342
_refine_ls_restrained_S_all      1.032
_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)+(0.0447P)²+4.4502P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0839
_refine_ls_wR_factor_ref         0.0894
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C25(H25), C24(H24), C23(H23), C22(H22), C21(H21), C18(H18), C17(H17),
 C16(H16), C15(H15), C14(H14), C2(H2), C5(H5), C7(H7)
2.b Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C10(H10A,H10B,H10C), C9(H9A,H9B,H9C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_special_details      
;
The structure was solved using Patterson Methods, followed by a Tangent Expansion (ShelXS). RE = 0.2, Nqual =  -1, Ralpha = 0.075
;
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 0.0000 0.00021(5) 0.2500 0.02413(13) Uani 1 2 d S T P . .
S1 S 0.03763(2) -0.06770(7) 0.18961(3) 0.02561(14) Uani 1 1 d . . . . .
S2 S 0.08138(2) -0.03693(7) 0.34334(3) 0.02992(15) Uani 1 1 d . . . . .
N1 N 0.00779(10) 0.3536(3) 0.20780(15) 0.0603(7) Uani 1 1 d . . . . .
C12 C 0.10761(8) -0.1025(3) 0.24642(11) 0.0262(5) Uani 1 1 d . . . . .
C19 C 0.12765(8) -0.0851(3) 0.31661(11) 0.0285(5) Uani 1 1 d . . . . .
C20 C 0.18721(8) -0.1064(3) 0.37222(11) 0.0316(5) Uani 1 1 d . . . . .
C25 C 0.21788(9) -0.2475(3) 0.37480(12) 0.0398(6) Uani 1 1 d . . . . .
H25 H 0.2011 -0.3304 0.3409 0.048 Uiso 1 1 calc R . . . .
C24 C 0.27330(10) -0.2660(4) 0.42743(14) 0.0489(7) Uani 1 1 d . . . . .
H24 H 0.2934 -0.3608 0.4284 0.059 Uiso 1 1 calc R . . . .
C23 C 0.29855(10) -0.1449(4) 0.47804(13) 0.0507(7) Uani 1 1 d . . . . .
H23 H 0.3355 -0.1581 0.5135 0.061 Uiso 1 1 calc R . . . .
C22 C 0.26896(10) -0.0041(4) 0.47610(14) 0.0497(7) Uani 1 1 d . . . . .
H22 H 0.2861 0.0784 0.5100 0.060 Uiso 1 1 calc R . . . .
C21 C 0.21350(9) 0.0153(3) 0.42360(12) 0.0397(6) Uani 1 1 d . . . . .
H21 H 0.1938 0.1108 0.4229 0.048 Uiso 1 1 calc R . . . .
C13 C 0.14267(8) -0.1413(3) 0.21545(11) 0.0286(5) Uani 1 1 d . . . . .
C18 C 0.19098(9) -0.0481(3) 0.23416(13) 0.0376(6) Uani 1 1 d . . . . .
H18 H 0.2019 0.0367 0.2672 0.045 Uiso 1 1 calc R . . . .
C17 C 0.22262(10) -0.0811(4) 0.20392(14) 0.0472(7) Uani 1 1 d . . . . .
H17 H 0.2543 -0.0166 0.2161 0.057 Uiso 1 1 calc R . . . .
C16 C 0.20784(11) -0.2081(4) 0.15601(14) 0.0497(7) Uani 1 1 d . . . . .
H16 H 0.2295 -0.2300 0.1361 0.060 Uiso 1 1 calc R . . . .
C15 C 0.16067(11) -0.3030(3) 0.13750(13) 0.0463(6) Uani 1 1 d . . . . .
H15 H 0.1508 -0.3901 0.1055 0.056 Uiso 1 1 calc R . . . .
C14 C 0.12784(9) -0.2690(3) 0.16652(12) 0.0342(5) Uani 1 1 d . . . . .
H14 H 0.0957 -0.3320 0.1531 0.041 Uiso 1 1 calc R . . . .
C1 C 0.0000 0.2476(4) 0.2500 0.0416(9) Uani 1 2 d S T P . .
C2 C 0.00467(19) 0.5203(4) 0.2237(3) 0.1145(19) Uani 1 1 d . . . . .
H2 H 0.0084 0.6146 0.2018 0.137 Uiso 1 1 calc R . . . .
C3 C 0.02067(11) 0.3147(3) 0.15452(16) 0.0491(7) Uani 1 1 d . . . . .
C4 C 0.07695(10) 0.3067(3) 0.17434(13) 0.0388(6) Uani 1 1 d . . . . .
C5 C 0.08927(10) 0.2702(3) 0.12309(13) 0.0422(6) Uani 1 1 d . . . . .
H5 H 0.1265 0.2637 0.1350 0.051 Uiso 1 1 calc R . . . .
C6 C 0.04803(11) 0.2431(4) 0.05478(14) 0.0574(8) Uani 1 1 d . . . . .
C7 C -0.00733(12) 0.2582(5) 0.03746(16) 0.0739(11) Uani 1 1 d . . . . .
H7 H -0.0354 0.2427 -0.0085 0.089 Uiso 1 1 calc R . . . .
C8 C -0.02234(11) 0.2954(4) 0.08595(18) 0.0674(10) Uani 1 1 d . . . . .
C11 C -0.08333(13) 0.3198(5) 0.0639(2) 0.1088(17) Uani 1 1 d . . . . .
H11A H -0.1001 0.3996 0.0265 0.163 Uiso 1 1 calc GR . . . .
H11B H -0.0859 0.3613 0.1024 0.163 Uiso 1 1 calc GR . . . .
H11C H -0.1026 0.2140 0.0487 0.163 Uiso 1 1 calc GR . . . .
C10 C 0.06253(14) 0.1986(5) 0.00060(16) 0.0870(12) Uani 1 1 d . . . . .
H10A H 0.0710 0.2995 -0.0158 0.131 Uiso 1 1 calc GR . . . .
H10B H 0.0314 0.1426 -0.0375 0.131 Uiso 1 1 calc GR . . . .
H10C H 0.0945 0.1252 0.0205 0.131 Uiso 1 1 calc GR . . . .
C9 C 0.12230(11) 0.3371(3) 0.24808(14) 0.0501(7) Uani 1 1 d . . . . .
H9A H 0.1177 0.4470 0.2624 0.075 Uiso 1 1 calc GR . . . .
H9B H 0.1581 0.3303 0.2514 0.075 Uiso 1 1 calc GR . . . .
H9C H 0.1201 0.2534 0.2776 0.075 Uiso 1 1 calc GR . . . .


_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 S1 2.1567(5) 2 ?
Fe1 S1 2.1568(5) . ?
Fe1 S2 2.1799(6) . ?
Fe1 S2 2.1799(6) 2 ?
Fe1 C1 1.963(3) . ?
S1 C12 1.719(2) . ?
S2 C19 1.715(2) . ?
N1 C1 1.362(3) . ?
N1 C2 1.385(4) . ?
N1 C3 1.443(4) . ?
C12 C19 1.381(3) . ?
C12 C13 1.488(3) . ?
C19 C20 1.489(3) . ?
C20 C25 1.391(3) . ?
C20 C21 1.391(3) . ?
C25 H25 0.9300 . ?
C25 C24 1.390(3) . ?
C24 H24 0.9300 . ?
C24 C23 1.375(4) . ?
C23 H23 0.9300 . ?
C23 C22 1.375(4) . ?
C22 H22 0.9300 . ?
C22 C21 1.391(3) . ?
C21 H21 0.9300 . ?
C13 C18 1.397(3) . ?
C13 C14 1.391(3) . ?
C18 H18 0.9300 . ?
C18 C17 1.381(3) . ?
C17 H17 0.9300 . ?
C17 C16 1.373(4) . ?
C16 H16 0.9300 . ?
C16 C15 1.380(4) . ?
C15 H15 0.9300 . ?
C15 C14 1.390(3) . ?
C14 H14 0.9300 . ?
C1 N1 1.362(3) 2 ?
C2 C2 1.327(8) 2 ?
C2 H2 0.9300 . ?
C3 C4 1.393(3) . ?
C3 C8 1.392(4) . ?
C4 C5 1.385(3) . ?
C4 C9 1.500(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.383(4) . ?
C6 C7 1.387(4) . ?
C6 C10 1.502(4) . ?
C7 H7 0.9300 . ?
C7 C8 1.379(5) . ?
C8 C11 1.517(4) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?

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
S1 Fe1 S1 151.05(3) 2 . ?
S1 Fe1 S2 88.25(2) . . ?
S1 Fe1 S2 87.88(2) 2 . ?
S1 Fe1 S2 88.25(2) 2 2 ?
S1 Fe1 S2 87.88(2) . 2 ?
S2 Fe1 S2 164.46(4) . 2 ?
C1 Fe1 S1 104.472(18) . . ?
C1 Fe1 S1 104.474(17) . 2 ?
C1 Fe1 S2 97.771(18) . 2 ?
C1 Fe1 S2 97.772(18) . . ?
C12 S1 Fe1 107.67(7) . . ?
C19 S2 Fe1 106.97(8) . . ?
C1 N1 C2 111.0(3) . . ?
C1 N1 C3 129.4(2) . . ?
C2 N1 C3 119.5(2) . . ?
C19 C12 S1 118.30(15) . . ?
C19 C12 C13 124.80(18) . . ?
C13 C12 S1 116.83(15) . . ?
C12 C19 S2 118.68(15) . . ?
C12 C19 C20 124.90(18) . . ?
C20 C19 S2 116.42(16) . . ?
C25 C20 C19 121.5(2) . . ?
C25 C20 C21 118.2(2) . . ?
C21 C20 C19 120.3(2) . . ?
C20 C25 H25 119.6 . . ?
C24 C25 C20 120.8(2) . . ?
C24 C25 H25 119.6 . . ?
C25 C24 H24 119.9 . . ?
C23 C24 C25 120.3(2) . . ?
C23 C24 H24 119.9 . . ?
C24 C23 H23 120.1 . . ?
C22 C23 C24 119.8(2) . . ?
C22 C23 H23 120.1 . . ?
C23 C22 H22 119.9 . . ?
C23 C22 C21 120.3(2) . . ?
C21 C22 H22 119.9 . . ?
C20 C21 C22 120.7(2) . . ?
C20 C21 H21 119.6 . . ?
C22 C21 H21 119.6 . . ?
C18 C13 C12 120.5(2) . . ?
C14 C13 C12 121.07(19) . . ?
C14 C13 C18 118.4(2) . . ?
C13 C18 H18 119.8 . . ?
C17 C18 C13 120.5(2) . . ?
C17 C18 H18 119.8 . . ?
C18 C17 H17 119.7 . . ?
C16 C17 C18 120.7(2) . . ?
C16 C17 H17 119.7 . . ?
C17 C16 H16 120.1 . . ?
C17 C16 C15 119.7(2) . . ?
C15 C16 H16 120.1 . . ?
C16 C15 H15 119.9 . . ?
C16 C15 C14 120.2(2) . . ?
C14 C15 H15 119.9 . . ?
C13 C14 H14 119.7 . . ?
C15 C14 C13 120.5(2) . . ?
C15 C14 H14 119.7 . . ?
N1 C1 Fe1 128.15(15) 2 . ?
N1 C1 Fe1 128.15(15) . . ?
N1 C1 N1 103.7(3) 2 . ?
N1 C2 H2 126.4 . . ?
C2 C2 N1 107.13(19) 2 . ?
C2 C2 H2 126.4 2 . ?
C4 C3 N1 117.2(3) . . ?
C8 C3 N1 120.0(2) . . ?
C8 C3 C4 122.7(3) . . ?
C3 C4 C9 121.4(2) . . ?
C5 C4 C3 117.2(2) . . ?
C5 C4 C9 121.4(2) . . ?
C4 C5 H5 118.9 . . ?
C6 C5 C4 122.2(2) . . ?
C6 C5 H5 118.9 . . ?
C5 C6 C7 118.2(3) . . ?
C5 C6 C10 121.2(2) . . ?
C7 C6 C10 120.7(3) . . ?
C6 C7 H7 118.8 . . ?
C8 C7 C6 122.4(3) . . ?
C8 C7 H7 118.8 . . ?
C3 C8 C11 122.3(3) . . ?
C7 C8 C3 117.2(2) . . ?
C7 C8 C11 120.5(3) . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C6 C10 H10A 109.5 . . ?
C6 C10 H10B 109.5 . . ?
C6 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?

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

data_exp_1229
_database_code_depnum_ccdc_archive 'CCDC 1946474'
loop_
_audit_author_name
_audit_author_address
'Kuppuswamy Arumugam'
;Wright State University
United States of America
;
_audit_update_record             
;
2019-08-10 deposited with the CCDC.	2020-09-07 downloaded from the CCDC.
;
_audit_creation_date             2018-07-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C53 H54 Fe N2 O4 S4'
_chemical_formula_sum            'C53 H54 Fe N2 O4 S4'
_chemical_formula_weight         967.07
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/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                   15.8248(7)
_cell_length_b                   23.4741(8)
_cell_length_c                   16.4772(6)
_cell_angle_alpha                90
_cell_angle_beta                 108.994(5)
_cell_angle_gamma                90
_cell_volume                     5787.6(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6774
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      72.0330
_cell_measurement_theta_min      3.8610
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.749
_exptl_absorpt_correction_T_min  0.724
_exptl_absorpt_correction_T_max  0.903
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.110
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2032
_exptl_crystal_size_max          0.552
_exptl_crystal_size_mid          0.349
_exptl_crystal_size_min          0.113
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_av_unetI/netI     0.0554
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            22491
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.253
_diffrn_reflns_theta_min         3.405
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8341
_reflns_number_total             11140
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.862
_refine_diff_density_min         -0.344
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     587
_refine_ls_number_reflns         11140
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0780
_refine_ls_R_factor_gt           0.0596
_refine_ls_restrained_S_all      1.027
_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)+(0.1039P)²+0.3315P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1586
_refine_ls_wR_factor_ref         0.1723
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B)
2.b Aromatic/amide H refined with riding coordinates:
 C15(H15), C48(H48), C45(H45), C47(H47), C51(H51), C27(H27), C28(H28),
 C17(H17), C30(H30), C31(H31), C42(H42), C41(H41), C50(H50), C38(H38), C34(H34),
  C44(H44), C37(H37), C6(H6), C35(H35), C8(H8)
2.c Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C32(H32A,H32B,H32C), C12(H12A,H12B,
 H12C), C52(H52A,H52B,H52C), C20(H20A,H20B,H20C), C100(H10A,H10B,H10C),
 C11(H11A,H11B,H11C), C39(H39A,H39B,H39C), C113(H11D,H11E,H11F)
;
_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
Fe1 Fe 0.35733(4) 0.74448(2) 0.36593(3) 0.03673(14) Uani 1 1 d . . . . .
S1 S 0.49853(6) 0.75804(3) 0.40235(5) 0.03917(18) Uani 1 1 d . . . . .
S2 S 0.33973(5) 0.82388(3) 0.29229(5) 0.03965(18) Uani 1 1 d . . . . .
S4 S 0.37929(6) 0.65945(3) 0.42559(5) 0.04110(19) Uani 1 1 d . . . . .
S3 S 0.25746(6) 0.70781(3) 0.25925(5) 0.03953(18) Uani 1 1 d . . . . .
N1 N 0.3431(2) 0.81264(13) 0.51076(18) 0.0460(7) Uani 1 1 d . . . . .
O4 O 0.87796(17) 0.87541(14) 0.39502(18) 0.0582(7) Uani 1 1 d . . . . .
O3 O 0.4481(2) 1.06819(11) 0.16012(19) 0.0610(7) Uani 1 1 d . . . . .
O1 O 0.07328(18) 0.52578(12) -0.03679(17) 0.0564(6) Uani 1 1 d . . . . .
C14 C 0.4436(2) 0.89168(14) 0.5125(2) 0.0415(7) Uani 1 1 d . . . . .
C13 C 0.4320(2) 0.83613(15) 0.5369(2) 0.0408(7) Uani 1 1 d . . . . .
C26 C 0.2033(2) 0.60176(14) 0.1995(2) 0.0399(7) Uani 1 1 d . . . . .
C25 C 0.2547(2) 0.63550(14) 0.2758(2) 0.0418(7) Uani 1 1 d . . . . .
C15 C 0.5290(2) 0.91486(15) 0.5435(2) 0.0436(7) Uani 1 1 d . . . . .
H15 H 0.538145 0.951851 0.527904 0.052 Uiso 1 1 calc R . . . .
C46 C 0.6113(2) 0.83396(14) 0.3631(2) 0.0405(7) Uani 1 1 d . . . . .
N2 N 0.2246(2) 0.76155(14) 0.4545(2) 0.0496(7) Uani 1 1 d . . . . .
C33 C 0.3055(3) 0.55332(15) 0.3776(2) 0.0430(7) Uani 1 1 d . . . . .
C1 C 0.3054(2) 0.77464(14) 0.4486(2) 0.0418(7) Uani 1 1 d . . . . .
O2 O 0.2831(3) 0.38130(12) 0.4300(2) 0.0715(9) Uani 1 1 d . . . . .
C48 C 0.7219(2) 0.87002(17) 0.3014(2) 0.0482(8) Uani 1 1 d . . . . .
H48 H 0.735201 0.884963 0.254748 0.058 Uiso 1 1 calc R . . . .
C45 C 0.4999(3) 0.95062(14) 0.3167(2) 0.0454(8) Uani 1 1 d . . . . .
H45 H 0.533877 0.943095 0.373341 0.054 Uiso 1 1 calc R . . . .
C40 C 0.4486(2) 0.90743(14) 0.2671(2) 0.0410(7) Uani 1 1 d . . . . .
C22 C 0.5177(2) 0.81924(14) 0.3540(2) 0.0400(7) Uani 1 1 d . . . . .
C16 C 0.6005(2) 0.88481(16) 0.5965(2) 0.0465(8) Uani 1 1 d . . . . .
C47 C 0.6342(2) 0.85564(15) 0.2938(2) 0.0434(7) Uani 1 1 d . . . . .
H47 H 0.589615 0.860567 0.241226 0.052 Uiso 1 1 calc R . . . .
C51 C 0.6806(3) 0.82549(15) 0.4404(2) 0.0461(8) Uani 1 1 d . . . . .
H51 H 0.667555 0.810075 0.486926 0.055 Uiso 1 1 calc R . . . .
C27 C 0.1212(2) 0.62129(16) 0.1439(2) 0.0448(8) Uani 1 1 d . . . . .
H27 H 0.094352 0.652850 0.159376 0.054 Uiso 1 1 calc R . . . .
C28 C 0.0797(2) 0.59462(17) 0.0670(2) 0.0486(8) Uani 1 1 d . . . . .
H28 H 0.025598 0.608657 0.030900 0.058 Uiso 1 1 calc R . . . .
C17 C 0.5865(3) 0.82995(16) 0.6214(2) 0.0473(8) Uani 1 1 d . . . . .
H17 H 0.634308 0.809559 0.657653 0.057 Uiso 1 1 calc R . . . .
C30 C 0.1975(2) 0.52521(15) 0.0991(2) 0.0445(7) Uani 1 1 d . . . . .
H30 H 0.222719 0.492474 0.084882 0.053 Uiso 1 1 calc R . . . .
C31 C 0.2388(2) 0.55251(15) 0.1760(2) 0.0430(7) Uani 1 1 d . . . . .
H31 H 0.291768 0.537654 0.213244 0.052 Uiso 1 1 calc R . . . .
C43 C 0.4526(3) 1.01621(15) 0.1995(3) 0.0489(8) Uani 1 1 d . . . . .
C29 C 0.1175(3) 0.54696(16) 0.0423(2) 0.0479(8) Uani 1 1 d . . . . .
C24 C 0.3080(2) 0.61395(14) 0.3537(2) 0.0408(7) Uani 1 1 d . . . . .
C42 C 0.4031(3) 0.97264(18) 0.1472(3) 0.0534(9) Uani 1 1 d . . . . .
H42 H 0.371930 0.979555 0.089681 0.064 Uiso 1 1 calc R . . . .
C4 C 0.1543(3) 0.72794(18) 0.3990(2) 0.0522(9) Uani 1 1 d . . . . .
C23 C 0.4445(2) 0.85038(14) 0.3058(2) 0.0391(7) Uani 1 1 d . . . . .
C18 C 0.5019(3) 0.80497(15) 0.5930(2) 0.0472(8) Uani 1 1 d . . . . .
C41 C 0.4010(3) 0.91897(16) 0.1822(2) 0.0491(8) Uani 1 1 d . . . . .
H41 H 0.366970 0.890300 0.147834 0.059 Uiso 1 1 calc R . . . .
C50 C 0.7686(3) 0.83956(17) 0.4494(2) 0.0507(8) Uani 1 1 d . . . . .
H50 H 0.813490 0.834188 0.501649 0.061 Uiso 1 1 calc R . . . .
C19 C 0.4865(3) 0.74756(16) 0.6261(2) 0.0589(10) Uani 1 1 d . . . . .
H19A H 0.445728 0.751329 0.658018 0.088 Uiso 1 1 calc GR . . . .
H19B H 0.542246 0.732500 0.662694 0.088 Uiso 1 1 calc GR . . . .
H19C H 0.461566 0.722174 0.578589 0.088 Uiso 1 1 calc GR . . . .
C36 C 0.2968(3) 0.43748(16) 0.4157(2) 0.0536(9) Uani 1 1 d . . . . .
C38 C 0.3821(3) 0.52046(15) 0.4081(2) 0.0469(8) Uani 1 1 d . . . . .
H38 H 0.437444 0.537249 0.416250 0.056 Uiso 1 1 calc R . . . .
C21 C 0.3661(2) 0.92681(15) 0.4585(2) 0.0462(8) Uani 1 1 d . . . . .
H21A H 0.319483 0.902023 0.425107 0.069 Uiso 1 1 calc GR . . . .
H21B H 0.385544 0.950809 0.420803 0.069 Uiso 1 1 calc GR . . . .
H21C H 0.343942 0.949992 0.495111 0.069 Uiso 1 1 calc GR . . . .
C34 C 0.2232(3) 0.52672(16) 0.3672(2) 0.0485(8) Uani 1 1 d . . . . .
H34 H 0.170796 0.547797 0.346719 0.058 Uiso 1 1 calc R . . . .
C5 C 0.1392(3) 0.67344(19) 0.4247(3) 0.0646(12) Uani 1 1 d . . . . .
C49 C 0.7890(2) 0.86185(17) 0.3793(2) 0.0470(8) Uani 1 1 d . . . . .
C44 C 0.5017(3) 1.00493(15) 0.2836(2) 0.0490(8) Uani 1 1 d . . . . .
H44 H 0.535983 1.033464 0.318081 0.059 Uiso 1 1 calc R . . . .
C37 C 0.3780(3) 0.46295(17) 0.4266(2) 0.0535(9) Uani 1 1 d . . . . .
H37 H 0.430277 0.441670 0.446422 0.064 Uiso 1 1 calc R . . . .
C6 C 0.0647(4) 0.6439(2) 0.3691(4) 0.090(2) Uani 1 1 d . . . . .
H6 H 0.052903 0.607244 0.383798 0.108 Uiso 1 1 calc R . . . .
C35 C 0.2187(3) 0.46989(17) 0.3866(3) 0.0563(9) Uani 1 1 d . . . . .
H35 H 0.163615 0.453162 0.380349 0.068 Uiso 1 1 calc R . . . .
C9 C 0.0962(3) 0.7530(2) 0.3248(3) 0.0646(12) Uani 1 1 d . . . . .
C32 C 0.1123(3) 0.4800(2) -0.0658(3) 0.0666(11) Uani 1 1 d . . . . .
H32A H 0.075776 0.469872 -0.122878 0.100 Uiso 1 1 calc GR . . . .
H32B H 0.117335 0.448036 -0.028279 0.100 Uiso 1 1 calc GR . . . .
H32C H 0.170714 0.490831 -0.066230 0.100 Uiso 1 1 calc GR . . . .
C12 C 0.1948(4) 0.6483(2) 0.5067(4) 0.0808(16) Uani 1 1 d . . . . .
H12A H 0.255091 0.661861 0.520382 0.121 Uiso 1 1 calc GR . . . .
H12B H 0.194119 0.607553 0.501751 0.121 Uiso 1 1 calc GR . . . .
H12C H 0.171491 0.659157 0.551465 0.121 Uiso 1 1 calc GR . . . .
C52 C 0.9012(3) 0.8991(2) 0.3253(3) 0.0617(11) Uani 1 1 d . . . . .
H52A H 0.889199 0.871745 0.279617 0.093 Uiso 1 1 calc GR . . . .
H52B H 0.963546 0.908673 0.344401 0.093 Uiso 1 1 calc GR . . . .
H52C H 0.866375 0.932813 0.304940 0.093 Uiso 1 1 calc GR . . . .
C2 C 0.2857(3) 0.82805(18) 0.5624(3) 0.0564(10) Uani 1 1 d . . . . .
H2A H 0.271127 0.868305 0.557067 0.068 Uiso 1 1 calc R . . . .
H2B H 0.314626 0.818921 0.622473 0.068 Uiso 1 1 calc R . . . .
C3 C 0.2041(3) 0.7923(2) 0.5243(3) 0.0690(12) Uani 1 1 d . . . . .
H3A H 0.195356 0.766058 0.566294 0.083 Uiso 1 1 calc R . . . .
H3B H 0.151183 0.815858 0.501894 0.083 Uiso 1 1 calc R . . . .
C20 C 0.6919(3) 0.9121(2) 0.6299(3) 0.0611(10) Uani 1 1 d . . . . .
H20A H 0.703812 0.932358 0.584172 0.092 Uiso 1 1 calc GR . . . .
H20B H 0.736357 0.883185 0.651538 0.092 Uiso 1 1 calc GR . . . .
H20C H 0.693408 0.938250 0.675219 0.092 Uiso 1 1 calc GR . . . .
C8 C 0.0242(3) 0.7219(3) 0.2734(3) 0.0883(19) Uani 1 1 d . . . . .
H8 H -0.014443 0.738434 0.223902 0.106 Uiso 1 1 calc R . . . .
C100 C 0.4941(4) 1.11417(16) 0.2136(3) 0.0705(13) Uani 1 1 d . . . . .
H10A H 0.482659 1.148981 0.181309 0.106 Uiso 1 1 calc GR . . . .
H10B H 0.557132 1.106614 0.233489 0.106 Uiso 1 1 calc GR . . . .
H10C H 0.473220 1.117712 0.261990 0.106 Uiso 1 1 calc GR . . . .
C7 C 0.0091(4) 0.6674(3) 0.2941(4) 0.096(2) Uani 1 1 d . . . . .
C11 C -0.0708(4) 0.6343(4) 0.2358(5) 0.148(4) Uani 1 1 d . . . . .
H11A H -0.075129 0.640282 0.176964 0.222 Uiso 1 1 calc GR . . . .
H11B H -0.124512 0.647499 0.244806 0.222 Uiso 1 1 calc GR . . . .
H11C H -0.062988 0.594469 0.249101 0.222 Uiso 1 1 calc GR . . . .
C39 C 0.3599(4) 0.34747(19) 0.4644(4) 0.0854(17) Uani 1 1 d . . . . .
H39A H 0.391138 0.344452 0.423387 0.128 Uiso 1 1 calc GR . . . .
H39B H 0.342782 0.310168 0.477105 0.128 Uiso 1 1 calc GR . . . .
H39C H 0.398333 0.364727 0.516052 0.128 Uiso 1 1 calc GR . . . .
C113 C 0.1096(3) 0.8137(3) 0.3007(4) 0.0837(16) Uani 1 1 d . . . . .
H11D H 0.117876 0.838011 0.349466 0.125 Uiso 1 1 calc GR . . . .
H11E H 0.058059 0.825881 0.254593 0.125 Uiso 1 1 calc GR . . . .
H11F H 0.161475 0.815606 0.282685 0.125 Uiso 1 1 calc GR . . . .


_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 S1 2.1405(10) . ?
Fe1 S2 2.1917(9) . ?
Fe1 S4 2.2019(9) . ?
Fe1 S3 2.1261(10) . ?
Fe1 C1 1.940(3) . ?
S1 C22 1.717(3) . ?
S2 C23 1.716(3) . ?
S4 C24 1.717(4) . ?
S3 C25 1.722(3) . ?
N1 C13 1.440(5) . ?
N1 C1 1.342(5) . ?
N1 C2 1.477(4) . ?
O4 C49 1.382(4) . ?
O4 C52 1.428(5) . ?
O3 C43 1.373(4) . ?
O3 C100 1.433(5) . ?
O1 C29 1.358(4) . ?
O1 C32 1.398(5) . ?
C14 C13 1.394(5) . ?
C14 C15 1.391(5) . ?
C14 C21 1.505(5) . ?
C13 C18 1.396(5) . ?
C26 C25 1.485(5) . ?
C26 C27 1.400(5) . ?
C26 C31 1.394(5) . ?
C25 C24 1.382(5) . ?
C15 C16 1.378(5) . ?
C46 C22 1.481(5) . ?
C46 C47 1.401(5) . ?
C46 C51 1.398(5) . ?
N2 C1 1.349(5) . ?
N2 C4 1.426(5) . ?
N2 C3 1.482(5) . ?
C33 C24 1.481(5) . ?
C33 C38 1.385(5) . ?
C33 C34 1.403(5) . ?
O2 C36 1.370(5) . ?
O2 C39 1.408(6) . ?
C48 C47 1.392(5) . ?
C48 C49 1.387(5) . ?
C45 C40 1.387(5) . ?
C45 C44 1.391(5) . ?
C40 C23 1.494(4) . ?
C40 C41 1.382(5) . ?
C22 C23 1.382(5) . ?
C16 C17 1.391(5) . ?
C16 C20 1.512(5) . ?
C51 C50 1.391(5) . ?
C27 C28 1.374(5) . ?
C28 C29 1.390(5) . ?
C17 C18 1.395(6) . ?
C30 C31 1.381(5) . ?
C30 C29 1.403(5) . ?
C43 C42 1.401(6) . ?
C43 C44 1.375(6) . ?
C42 C41 1.390(5) . ?
C4 C5 1.393(6) . ?
C4 C9 1.398(6) . ?
C18 C19 1.503(5) . ?
C50 C49 1.399(5) . ?
C36 C37 1.375(6) . ?
C36 C35 1.397(6) . ?
C38 C37 1.390(5) . ?
C34 C35 1.379(5) . ?
C5 C6 1.416(7) . ?
C5 C12 1.475(8) . ?
C6 C7 1.378(9) . ?
C9 C8 1.385(7) . ?
C9 C113 1.512(7) . ?
C2 C3 1.496(6) . ?
C8 C7 1.365(10) . ?
C7 C11 1.527(7) . ?

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
S1 Fe1 S2 87.81(3) . . ?
S1 Fe1 S4 90.62(4) . . ?
S2 Fe1 S4 172.37(4) . . ?
S3 Fe1 S1 136.00(4) . . ?
S3 Fe1 S2 87.73(4) . . ?
S3 Fe1 S4 88.22(4) . . ?
C1 Fe1 S1 113.02(12) . . ?
C1 Fe1 S2 94.13(10) . . ?
C1 Fe1 S4 93.36(10) . . ?
C1 Fe1 S3 110.96(12) . . ?
C22 S1 Fe1 108.69(13) . . ?
C23 S2 Fe1 107.04(12) . . ?
C24 S4 Fe1 106.45(12) . . ?
C25 S3 Fe1 108.58(13) . . ?
C13 N1 C2 117.2(3) . . ?
C1 N1 C13 129.1(3) . . ?
C1 N1 C2 113.4(3) . . ?
C49 O4 C52 116.8(3) . . ?
C43 O3 C100 116.1(3) . . ?
C29 O1 C32 117.6(3) . . ?
C13 C14 C21 121.6(3) . . ?
C15 C14 C13 117.6(3) . . ?
C15 C14 C21 120.7(3) . . ?
C14 C13 N1 118.7(3) . . ?
C14 C13 C18 122.0(3) . . ?
C18 C13 N1 118.9(3) . . ?
C27 C26 C25 121.0(3) . . ?
C31 C26 C25 121.2(3) . . ?
C31 C26 C27 117.6(3) . . ?
C26 C25 S3 115.3(3) . . ?
C24 C25 S3 117.9(3) . . ?
C24 C25 C26 126.3(3) . . ?
C16 C15 C14 122.1(3) . . ?
C47 C46 C22 121.2(3) . . ?
C51 C46 C22 121.4(3) . . ?
C51 C46 C47 117.4(3) . . ?
C1 N2 C4 129.8(3) . . ?
C1 N2 C3 113.3(3) . . ?
C4 N2 C3 116.5(3) . . ?
C38 C33 C24 122.4(3) . . ?
C38 C33 C34 117.6(3) . . ?
C34 C33 C24 119.9(3) . . ?
N1 C1 Fe1 126.4(3) . . ?
N1 C1 N2 107.1(3) . . ?
N2 C1 Fe1 126.5(3) . . ?
C36 O2 C39 116.6(4) . . ?
C49 C48 C47 119.4(3) . . ?
C40 C45 C44 121.4(3) . . ?
C45 C40 C23 120.1(3) . . ?
C41 C40 C45 118.4(3) . . ?
C41 C40 C23 121.5(3) . . ?
C46 C22 S1 118.1(3) . . ?
C23 C22 S1 117.9(3) . . ?
C23 C22 C46 124.0(3) . . ?
C15 C16 C17 118.9(4) . . ?
C15 C16 C20 120.3(4) . . ?
C17 C16 C20 120.8(4) . . ?
C48 C47 C46 121.9(3) . . ?
C50 C51 C46 121.6(3) . . ?
C28 C27 C26 121.1(3) . . ?
C27 C28 C29 121.0(4) . . ?
C16 C17 C18 121.2(3) . . ?
C31 C30 C29 119.9(3) . . ?
C30 C31 C26 121.7(3) . . ?
O3 C43 C42 115.2(4) . . ?
O3 C43 C44 124.9(4) . . ?
C44 C43 C42 119.9(3) . . ?
O1 C29 C28 116.1(4) . . ?
O1 C29 C30 125.3(3) . . ?
C28 C29 C30 118.6(3) . . ?
C25 C24 S4 118.6(3) . . ?
C25 C24 C33 122.6(3) . . ?
C33 C24 S4 118.9(3) . . ?
C41 C42 C43 119.4(4) . . ?
C5 C4 N2 119.2(4) . . ?
C5 C4 C9 121.6(4) . . ?
C9 C4 N2 118.8(4) . . ?
C40 C23 S2 116.3(3) . . ?
C22 C23 S2 118.5(2) . . ?
C22 C23 C40 125.1(3) . . ?
C13 C18 C19 121.5(4) . . ?
C17 C18 C13 118.0(3) . . ?
C17 C18 C19 120.5(4) . . ?
C40 C41 C42 121.2(4) . . ?
C51 C50 C49 119.6(3) . . ?
O2 C36 C37 126.2(4) . . ?
O2 C36 C35 114.3(4) . . ?
C37 C36 C35 119.6(3) . . ?
C33 C38 C37 121.5(4) . . ?
C35 C34 C33 121.2(4) . . ?
C4 C5 C6 116.2(5) . . ?
C4 C5 C12 122.4(4) . . ?
C6 C5 C12 121.4(5) . . ?
O4 C49 C48 124.7(3) . . ?
O4 C49 C50 115.2(3) . . ?
C48 C49 C50 120.1(3) . . ?
C43 C44 C45 119.6(4) . . ?
C36 C37 C38 120.1(4) . . ?
C7 C6 C5 122.6(5) . . ?
C34 C35 C36 119.9(4) . . ?
C4 C9 C113 121.1(4) . . ?
C8 C9 C4 119.3(5) . . ?
C8 C9 C113 119.6(5) . . ?
N1 C2 C3 103.3(3) . . ?
N2 C3 C2 102.8(3) . . ?
C7 C8 C9 121.1(6) . . ?
C6 C7 C11 121.1(7) . . ?
C8 C7 C6 119.1(5) . . ?
C8 C7 C11 119.7(7) . . ?

_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 -0.326 -0.097 1499.6 313.9 ?

_olex2_submission_special_instructions 'No special instructions were received'








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

data_17sw001lt
_database_code_depnum_ccdc_archive 'CCDC 1946473'
loop_
_audit_author_name
_audit_author_address
'Kuppuswamy Arumugam'
;Wright State University
United States of America
;
# Added during the CSD deposition process: Saturday 10 August 2019 09:34 AM
# end Validation Reply Form


_audit_update_record             
;
2019-08-10 deposited with the CCDC.	2020-09-07 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT230_17sw001lt           
;
PROBLEM: Hirshfeld Test Diff for    C12      --C13      .        7.5 s.u.
RESPONSE: Hirshfield test violations for atoms C12 and C13 are caused by a strong vibration of a complete phenyl substituent.
;
_publcif_datablock.id            {4d8f4e55-b831-4f6f-954f-2029a6509808}

_audit_creation_date             2019-08-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C53 H51 Fe N2 O4 S4, C4 H10 O'
_chemical_formula_sum            'C57 H61 Fe N2 O5 S4'
_chemical_formula_weight         1038.16
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.5800(8)
_cell_length_b                   17.5729(18)
_cell_length_c                   19.058(2)
_cell_angle_alpha                105.927(3)
_cell_angle_beta                 102.064(3)
_cell_angle_gamma                98.133(3)
_cell_volume                     2641.0(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9918
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      24.90
_cell_measurement_theta_min      2.24
_shelx_estimated_absorpt_T_max   0.899
_shelx_estimated_absorpt_T_min   0.777
_exptl_absorpt_coefficient_mu    0.493
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9048
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1733 before and 0.0532 after correction.
The Ratio of minimum to maximum transmission is 0.9048.
The λ/2 correction factor is 0.0040.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1094
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.49
_exptl_crystal_size_min          0.22
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0521
_diffrn_reflns_av_unetI/netI     0.0382
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            51776
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.040
_diffrn_reflns_theta_max         25.040
_diffrn_reflns_theta_min         1.151
_diffrn_ambient_temperature      183
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker SMART X2S benchtop diffractometer'
_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                7375
_reflns_number_total             9265
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'APEX2. Ver. 2014.11-0.  (Bruker-AXS, 2014a)'
_computing_data_collection       'APEX2. Ver. 2014.11-0.  (Bruker-AXS, 2014a)'
_computing_data_reduction        'SAINT. Ver. 8.34A. (Bruker-AXS, 2014b)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT. Ver. 2014/4. (Sheldrick, 2015a)'
_refine_diff_density_max         0.708
_refine_diff_density_min         -0.369
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     633
_refine_ls_number_reflns         9265
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0434
_refine_ls_restrained_S_all      1.024
_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)+(0.0626P)²+2.0170P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1093
_refine_ls_wR_factor_ref         0.1197
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H57A,H57B} of C57, {H17A,H17B} of C17
 At 1.5 times of:
  All C(H,H,H) groups, {H56A,H56B} of C56
2.a Secondary CH2 refined with riding coordinates:
 C56(H56A,H56B), C57(H57A,H57B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C7(H7), C8(H8), C11(H11), C12(H12), C14(H14), C15(H15),
 C21(H21), C22(H22), C24(H24), C25(H25), C28(H28), C29(H29), C32(H32), C33(H33),
  C35(H35), C36(H36), C39(H39), C41(H41), C48(H48), C51(H51)
2.c X=CH2 refined with riding coordinates:
 C17(H17A,H17B)
2.d Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C26(H26A,H26B,H26C), C31(H31A,H31B,H31C), C43(H43A,H43B,
 H43C), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C), C50(H50A,H50B,H50C), C53(H53A,
 H53B,H53C), C54(H54A,H54B,H54C), C55(H55A,H55B,H55C), C58(H58A,H58B,H58C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_special_details      
;
The structure was solved using Patterson Methods, followed by a Tangent Expansion (ShelXS). RE = 0.2, Nqual =  -1, Ralpha = 0.072
;
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 0.27214(4) 0.48015(2) 0.25791(2) 0.02087(11) Uani 1 1 d . . . . .
S1 S 0.13719(8) 0.35887(4) 0.18548(4) 0.02726(16) Uani 1 1 d . . . . .
S2 S 0.39717(8) 0.42338(4) 0.33286(4) 0.02402(16) Uani 1 1 d . . . . .
S3 S 0.30529(8) 0.51310(4) 0.16100(4) 0.02372(16) Uani 1 1 d . . . . .
S4 S 0.42838(8) 0.59807(4) 0.32862(4) 0.02352(15) Uani 1 1 d . . . . .
O1 O -0.1439(3) -0.03381(13) 0.08272(14) 0.0546(6) Uani 1 1 d . . . . .
O2 O 0.8788(3) 0.96328(13) 0.41867(13) 0.0530(6) Uani 1 1 d . . . . .
O3 O 0.5200(3) 0.74509(15) -0.03799(14) 0.0607(7) Uani 1 1 d . . . . .
O4 O 0.4525(4) -0.01157(19) 0.17122(17) 0.0778(9) Uani 1 1 d . . . . .
N1 N -0.0165(3) 0.47688(14) 0.32444(12) 0.0280(5) Uani 1 1 d . . . . .
N2 N -0.0327(3) 0.54828(14) 0.24889(12) 0.0274(5) Uani 1 1 d . . . . .
C1 C 0.2028(3) 0.29089(16) 0.22841(15) 0.0267(6) Uani 1 1 d . . . . .
C2 C 0.1157(3) 0.20480(16) 0.19187(15) 0.0284(6) Uani 1 1 d . . . . .
C3 C 0.0731(4) 0.16982(17) 0.11336(16) 0.0357(7) Uani 1 1 d . . . . .
H3 H 0.104089 0.200913 0.082944 0.043 Uiso 1 1 calc R . . . .
C4 C -0.0137(4) 0.09054(18) 0.07897(18) 0.0421(8) Uani 1 1 d . . . . .
H4 H -0.041039 0.067873 0.025512 0.051 Uiso 1 1 calc R . . . .
C5 C -0.0605(4) 0.04441(17) 0.12230(19) 0.0394(7) Uani 1 1 d . . . . .
C6 C -0.1961(5) -0.0830(2) 0.1251(3) 0.0649(12) Uani 1 1 d . . . . .
H6A H -0.100848 -0.088874 0.160273 0.097 Uiso 1 1 calc GR . . . .
H6B H -0.255349 -0.136509 0.090606 0.097 Uiso 1 1 calc GR . . . .
H6C H -0.267956 -0.057526 0.153583 0.097 Uiso 1 1 calc GR . . . .
C7 C -0.0211(4) 0.07776(18) 0.20027(19) 0.0399(7) Uani 1 1 d . . . . .
H7 H -0.054127 0.046615 0.230289 0.048 Uiso 1 1 calc R . . . .
C8 C 0.0670(3) 0.15718(17) 0.23436(17) 0.0338(7) Uani 1 1 d . . . . .
H8 H 0.094693 0.179448 0.287852 0.041 Uiso 1 1 calc R . . . .
C9 C 0.3284(3) 0.32000(15) 0.29443(15) 0.0247(6) Uani 1 1 d . . . . .
C10 C 0.4165(3) 0.26797(16) 0.33093(15) 0.0265(6) Uani 1 1 d . . . . .
C11 C 0.4658(3) 0.28618(18) 0.40886(16) 0.0326(6) Uani 1 1 d . . . . .
H11 H 0.437613 0.331369 0.440335 0.039 Uiso 1 1 calc R . . . .
C12 C 0.5571(4) 0.23844(19) 0.44179(17) 0.0386(7) Uani 1 1 d . . . . .
H12 H 0.589620 0.251116 0.495187 0.046 Uiso 1 1 calc R . . . .
C13 C 0.5991(4) 0.17310(17) 0.39613(18) 0.0376(7) Uani 1 1 d . . . . .
C14 C 0.5516(4) 0.15402(18) 0.31853(18) 0.0377(7) Uani 1 1 d . . . . .
H14 H 0.580886 0.109030 0.287321 0.045 Uiso 1 1 calc R . . . .
C15 C 0.4615(3) 0.20064(16) 0.28668(17) 0.0325(6) Uani 1 1 d . . . . .
H15 H 0.428695 0.186935 0.233193 0.039 Uiso 1 1 calc R . . . .
O16 O 0.6925(3) 0.12244(14) 0.42154(13) 0.0517(6) Uani 1 1 d . . . . .
C17 C 0.7344(5) 0.1349(3) 0.4993(2) 0.0643(11) Uani 1 1 d . . . . .
H17A H 0.699330 0.176350 0.532139 0.077 Uiso 1 1 calc R . . . .
H17B H 0.797942 0.101978 0.519403 0.077 Uiso 1 1 calc R . . . .
C18 C 0.4255(3) 0.60973(15) 0.19136(15) 0.0221(5) Uani 1 1 d . . . . .
C19 C 0.4795(3) 0.64942(15) 0.26802(15) 0.0232(6) Uani 1 1 d . . . . .
C20 C 0.5855(3) 0.73217(15) 0.30429(15) 0.0247(6) Uani 1 1 d . . . . .
C21 C 0.7113(3) 0.76055(17) 0.27662(16) 0.0300(6) Uani 1 1 d . . . . .
H21 H 0.730392 0.726684 0.232344 0.036 Uiso 1 1 calc R . . . .
C22 C 0.8109(3) 0.83778(17) 0.31225(17) 0.0347(7) Uani 1 1 d . . . . .
H22 H 0.894944 0.856307 0.291636 0.042 Uiso 1 1 calc R . . . .
C23 C 0.7865(4) 0.88717(17) 0.37775(17) 0.0368(7) Uani 1 1 d . . . . .
C24 C 0.6630(4) 0.85990(17) 0.40667(17) 0.0377(7) Uani 1 1 d . . . . .
H24 H 0.646085 0.893446 0.451666 0.045 Uiso 1 1 calc R . . . .
C25 C 0.5636(3) 0.78389(16) 0.37042(16) 0.0315(6) Uani 1 1 d . . . . .
H25 H 0.478330 0.766277 0.390811 0.038 Uiso 1 1 calc R . . . .
C26 C 0.9934(5) 0.9985(2) 0.3878(2) 0.0742(13) Uani 1 1 d . . . . .
H26A H 1.071790 0.963833 0.378851 0.111 Uiso 1 1 calc GR . . . .
H26B H 1.051072 1.051901 0.423044 0.111 Uiso 1 1 calc GR . . . .
H26C H 0.937272 1.004459 0.339809 0.111 Uiso 1 1 calc GR . . . .
C27 C 0.4558(3) 0.64447(16) 0.13125(14) 0.0238(6) Uani 1 1 d . . . . .
C28 C 0.5201(3) 0.60385(16) 0.07406(15) 0.0273(6) Uani 1 1 d . . . . .
H28 H 0.548046 0.553462 0.074168 0.033 Uiso 1 1 calc R . . . .
C29 C 0.5443(3) 0.63523(17) 0.01683(15) 0.0307(6) Uani 1 1 d . . . . .
H29 H 0.588607 0.606619 -0.021608 0.037 Uiso 1 1 calc R . . . .
C30 C 0.5031(3) 0.70888(18) 0.01621(16) 0.0349(7) Uani 1 1 d . . . . .
C31 C 0.5350(6) 0.6998(3) -0.1052(2) 0.0710(12) Uani 1 1 d . . . . .
H31A H 0.639993 0.683234 -0.097881 0.106 Uiso 1 1 calc GR . . . .
H31B H 0.529403 0.731727 -0.140138 0.106 Uiso 1 1 calc GR . . . .
H31C H 0.446303 0.651608 -0.126216 0.106 Uiso 1 1 calc GR . . . .
C32 C 0.4422(4) 0.75119(18) 0.07357(17) 0.0353(7) Uani 1 1 d . . . . .
H32 H 0.416876 0.802232 0.074127 0.042 Uiso 1 1 calc R . . . .
C33 C 0.4183(3) 0.71888(17) 0.12989(16) 0.0298(6) Uani 1 1 d . . . . .
H33 H 0.375346 0.748021 0.168623 0.036 Uiso 1 1 calc R . . . .
C34 C 0.0663(3) 0.50414(16) 0.27903(14) 0.0245(6) Uani 1 1 d . . . . .
C35 C -0.1632(3) 0.50237(18) 0.32146(17) 0.0338(7) Uani 1 1 d . . . . .
H35 H -0.241411 0.490648 0.347786 0.041 Uiso 1 1 calc R . . . .
C36 C -0.1729(3) 0.54650(18) 0.27444(17) 0.0341(7) Uani 1 1 d . . . . .
H36 H -0.259802 0.572046 0.260904 0.041 Uiso 1 1 calc R . . . .
C37 C -0.0106(3) 0.59221(16) 0.19656(15) 0.0261(6) Uani 1 1 d . . . . .
C38 C 0.0504(3) 0.67541(17) 0.22556(16) 0.0287(6) Uani 1 1 d . . . . .
C39 C 0.0509(3) 0.71845(17) 0.17393(16) 0.0316(6) Uani 1 1 d . . . . .
H39 H 0.090286 0.775453 0.192409 0.038 Uiso 1 1 calc R . . . .
C40 C -0.0043(3) 0.68054(18) 0.09641(16) 0.0317(6) Uani 1 1 d . . . . .
C41 C -0.0627(3) 0.59743(18) 0.07005(16) 0.0321(6) Uani 1 1 d . . . . .
H41 H -0.099525 0.570919 0.017090 0.039 Uiso 1 1 calc R . . . .
C42 C -0.0690(3) 0.55163(17) 0.11908(16) 0.0292(6) Uani 1 1 d . . . . .
C43 C -0.1414(4) 0.46178(18) 0.08908(17) 0.0376(7) Uani 1 1 d . . . . .
H43A H -0.184379 0.445488 0.034082 0.056 Uiso 1 1 calc GR . . . .
H43B H -0.229915 0.449564 0.112105 0.056 Uiso 1 1 calc GR . . . .
H43C H -0.056803 0.432032 0.101597 0.056 Uiso 1 1 calc GR . . . .
C44 C -0.0053(4) 0.7287(2) 0.04167(18) 0.0441(8) Uani 1 1 d . . . . .
H44A H 0.049602 0.704830 0.003458 0.066 Uiso 1 1 calc GR . . . .
H44B H 0.051920 0.784819 0.069200 0.066 Uiso 1 1 calc GR . . . .
H44C H -0.118224 0.727659 0.016891 0.066 Uiso 1 1 calc GR . . . .
C45 C 0.1080(4) 0.71807(18) 0.30987(16) 0.0354(7) Uani 1 1 d . . . . .
H45A H 0.013821 0.718746 0.331445 0.053 Uiso 1 1 calc GR . . . .
H45B H 0.164941 0.773775 0.319380 0.053 Uiso 1 1 calc GR . . . .
H45C H 0.182401 0.689302 0.333393 0.053 Uiso 1 1 calc GR . . . .
C46 C 0.0278(3) 0.42501(17) 0.36948(15) 0.0274(6) Uani 1 1 d . . . . .
C47 C 0.1422(3) 0.45872(18) 0.44002(15) 0.0289(6) Uani 1 1 d . . . . .
C48 C 0.1763(3) 0.40728(19) 0.48229(16) 0.0348(7) Uani 1 1 d . . . . .
H48 H 0.257417 0.428022 0.529078 0.042 Uiso 1 1 calc R . . . .
C49 C 0.0964(4) 0.3267(2) 0.45870(17) 0.0380(7) Uani 1 1 d . . . . .
C50 C 0.1367(5) 0.2729(2) 0.5071(2) 0.0586(10) Uani 1 1 d . . . . .
H50A H 0.241079 0.258065 0.502959 0.088 Uiso 1 1 calc GR . . . .
H50B H 0.050645 0.223792 0.489629 0.088 Uiso 1 1 calc GR . . . .
H50C H 0.144481 0.302127 0.559917 0.088 Uiso 1 1 calc GR . . . .
C51 C -0.0213(4) 0.29639(19) 0.38973(17) 0.0370(7) Uani 1 1 d . . . . .
H51 H -0.078337 0.241600 0.373511 0.044 Uiso 1 1 calc R . . . .
C52 C -0.0572(3) 0.34485(18) 0.34378(16) 0.0315(6) Uani 1 1 d . . . . .
C53 C -0.1871(4) 0.3101(2) 0.26957(17) 0.0409(8) Uani 1 1 d . . . . .
H53A H -0.288862 0.326627 0.276099 0.061 Uiso 1 1 calc GR . . . .
H53B H -0.205103 0.250862 0.253372 0.061 Uiso 1 1 calc GR . . . .
H53C H -0.151304 0.330239 0.231173 0.061 Uiso 1 1 calc GR . . . .
C54 C 0.2237(4) 0.54730(18) 0.47013(16) 0.0376(7) Uani 1 1 d . . . . .
H54A H 0.291111 0.559755 0.521810 0.056 Uiso 1 1 calc GR . . . .
H54B H 0.140301 0.580092 0.470204 0.056 Uiso 1 1 calc GR . . . .
H54C H 0.292536 0.559610 0.437937 0.056 Uiso 1 1 calc GR . . . .
C55 C 0.4188(6) -0.0720(3) 0.2659(3) 0.0944(17) Uani 1 1 d . . . . .
H55A H 0.479154 -0.113764 0.248762 0.142 Uiso 1 1 calc GR . . . .
H55B H 0.335387 -0.093473 0.287696 0.142 Uiso 1 1 calc GR . . . .
H55C H 0.494233 -0.024733 0.304285 0.142 Uiso 1 1 calc GR . . . .
C56 C 0.3397(6) -0.0479(3) 0.2010(3) 0.0808(15) Uani 1 1 d . . . . .
H56A H 0.268468 -0.096420 0.161173 0.121 Uiso 1 1 calc R . . . .
H56B H 0.270153 -0.009764 0.217534 0.121 Uiso 1 1 calc R . . . .
C57 C 0.3841(6) 0.0162(3) 0.1108(3) 0.0868(16) Uani 1 1 d . . . . .
H57A H 0.301233 0.047120 0.124633 0.104 Uiso 1 1 calc R . . . .
H57B H 0.329370 -0.030813 0.065327 0.104 Uiso 1 1 calc R . . . .
C58 C 0.5145(7) 0.0691(3) 0.0934(3) 0.0985(17) Uani 1 1 d . . . . .
H58A H 0.576232 0.112395 0.139748 0.148 Uiso 1 1 calc GR . . . .
H58B H 0.464070 0.092999 0.055902 0.148 Uiso 1 1 calc GR . . . .
H58C H 0.588369 0.036574 0.073215 0.148 Uiso 1 1 calc GR . . . .


_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 S1 2.1926(8) . ?
Fe1 S2 2.1520(7) . ?
Fe1 S3 2.1417(8) . ?
Fe1 S4 2.1984(7) . ?
Fe1 C34 1.968(3) . ?
S1 C1 1.717(3) . ?
S2 C9 1.724(3) . ?
S3 C18 1.731(3) . ?
S4 C19 1.736(3) . ?
O1 C5 1.378(4) . ?
O1 C6 1.423(4) . ?
O2 C23 1.376(3) . ?
O2 C26 1.402(5) . ?
O3 C30 1.375(3) . ?
O3 C31 1.352(5) . ?
O4 C56 1.386(6) . ?
O4 C57 1.420(5) . ?
N1 C34 1.368(3) . ?
N1 C35 1.390(3) . ?
N1 C46 1.450(3) . ?
N2 C34 1.371(3) . ?
N2 C36 1.388(4) . ?
N2 C37 1.444(3) . ?
C1 C2 1.489(4) . ?
C1 C9 1.389(4) . ?
C2 C3 1.398(4) . ?
C2 C8 1.394(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.388(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.383(4) . ?
C5 C7 1.386(4) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7 0.9500 . ?
C7 C8 1.393(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.489(4) . ?
C10 C11 1.388(4) . ?
C10 C15 1.406(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.407(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.380(4) . ?
C13 C14 1.379(4) . ?
C13 O16 1.395(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.376(4) . ?
C15 H15 0.9500 . ?
O16 C17 1.397(4) . ?
C17 H17A 0.9500 . ?
C17 H17B 0.9500 . ?
C18 C19 1.379(4) . ?
C18 C27 1.489(3) . ?
C19 C20 1.493(4) . ?
C20 C21 1.387(4) . ?
C20 C25 1.403(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.399(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.386(4) . ?
C23 C24 1.379(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.383(4) . ?
C25 H25 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.392(4) . ?
C27 C33 1.396(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.389(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.391(4) . ?
C30 C32 1.387(4) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32 0.9500 . ?
C32 C33 1.382(4) . ?
C33 H33 0.9500 . ?
C35 H35 0.9500 . ?
C35 C36 1.334(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.391(4) . ?
C37 C42 1.397(4) . ?
C38 C39 1.396(4) . ?
C38 C45 1.513(4) . ?
C39 H39 0.9500 . ?
C39 C40 1.389(4) . ?
C40 C41 1.386(4) . ?
C40 C44 1.512(4) . ?
C41 H41 0.9500 . ?
C41 C42 1.395(4) . ?
C42 C43 1.511(4) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.403(4) . ?
C46 C52 1.392(4) . ?
C47 C48 1.388(4) . ?
C47 C54 1.508(4) . ?
C48 H48 0.9500 . ?
C48 C49 1.388(4) . ?
C49 C50 1.517(4) . ?
C49 C51 1.392(4) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51 0.9500 . ?
C51 C52 1.399(4) . ?
C52 C53 1.513(4) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C55 C56 1.479(6) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.503(7) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?

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
S1 Fe1 S4 174.62(3) . . ?
S2 Fe1 S1 87.75(3) . . ?
S2 Fe1 S4 89.70(3) . . ?
S3 Fe1 S1 90.72(3) . . ?
S3 Fe1 S2 136.84(3) . . ?
S3 Fe1 S4 87.90(3) . . ?
C34 Fe1 S1 88.53(8) . . ?
C34 Fe1 S2 113.24(8) . . ?
C34 Fe1 S3 109.83(8) . . ?
C34 Fe1 S4 96.83(8) . . ?
C1 S1 Fe1 107.40(9) . . ?
C9 S2 Fe1 108.51(9) . . ?
C18 S3 Fe1 108.68(9) . . ?
C19 S4 Fe1 107.15(9) . . ?
C5 O1 C6 117.4(3) . . ?
C23 O2 C26 118.2(3) . . ?
C31 O3 C30 119.1(3) . . ?
C56 O4 C57 114.8(4) . . ?
C34 N1 C35 111.4(2) . . ?
C34 N1 C46 128.4(2) . . ?
C35 N1 C46 120.1(2) . . ?
C34 N2 C36 110.9(2) . . ?
C34 N2 C37 129.6(2) . . ?
C36 N2 C37 119.5(2) . . ?
C2 C1 S1 116.28(19) . . ?
C9 C1 S1 118.3(2) . . ?
C9 C1 C2 125.4(2) . . ?
C3 C2 C1 121.1(2) . . ?
C8 C2 C1 121.3(2) . . ?
C8 C2 C3 117.5(3) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 C2 121.3(3) . . ?
C4 C3 H3 119.4 . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.2(3) . . ?
C5 C4 H4 119.9 . . ?
O1 C5 C4 115.6(3) . . ?
O1 C5 C7 124.6(3) . . ?
C4 C5 C7 119.8(3) . . ?
O1 C6 H6A 109.5 . . ?
O1 C6 H6B 109.5 . . ?
O1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7 120.2 . . ?
C5 C7 C8 119.6(3) . . ?
C8 C7 H7 120.2 . . ?
C2 C8 H8 119.2 . . ?
C7 C8 C2 121.6(3) . . ?
C7 C8 H8 119.2 . . ?
C1 C9 S2 117.8(2) . . ?
C1 C9 C10 124.4(2) . . ?
C10 C9 S2 117.57(19) . . ?
C11 C10 C9 122.0(3) . . ?
C11 C10 C15 117.6(2) . . ?
C15 C10 C9 120.3(2) . . ?
C10 C11 H11 119.6 . . ?
C10 C11 C12 120.7(3) . . ?
C12 C11 H11 119.6 . . ?
C11 C12 H12 120.2 . . ?
C13 C12 C11 119.7(3) . . ?
C13 C12 H12 120.2 . . ?
C12 C13 O16 125.4(3) . . ?
C14 C13 C12 120.5(3) . . ?
C14 C13 O16 114.1(3) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 C13 119.5(3) . . ?
C15 C14 H14 120.3 . . ?
C10 C15 H15 119.0 . . ?
C14 C15 C10 122.0(3) . . ?
C14 C15 H15 119.0 . . ?
C13 O16 C17 116.8(3) . . ?
O16 C17 H17A 120.0 . . ?
O16 C17 H17B 120.0 . . ?
H17A C17 H17B 120.0 . . ?
C19 C18 S3 118.30(19) . . ?
C19 C18 C27 125.3(2) . . ?
C27 C18 S3 116.33(19) . . ?
C18 C19 S4 117.89(19) . . ?
C18 C19 C20 125.7(2) . . ?
C20 C19 S4 116.39(19) . . ?
C21 C20 C19 122.6(2) . . ?
C21 C20 C25 117.1(2) . . ?
C25 C20 C19 120.3(2) . . ?
C20 C21 H21 119.2 . . ?
C20 C21 C22 121.7(3) . . ?
C22 C21 H21 119.2 . . ?
C21 C22 H22 120.1 . . ?
C23 C22 C21 119.8(3) . . ?
C23 C22 H22 120.1 . . ?
O2 C23 C22 125.0(3) . . ?
O2 C23 C24 115.4(3) . . ?
C24 C23 C22 119.6(3) . . ?
C23 C24 H24 119.9 . . ?
C23 C24 C25 120.3(3) . . ?
C25 C24 H24 119.9 . . ?
C20 C25 H25 119.2 . . ?
C24 C25 C20 121.7(3) . . ?
C24 C25 H25 119.2 . . ?
O2 C26 H26A 109.5 . . ?
O2 C26 H26B 109.5 . . ?
O2 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C18 121.6(2) . . ?
C28 C27 C33 117.7(2) . . ?
C33 C27 C18 120.8(2) . . ?
C27 C28 H28 119.2 . . ?
C29 C28 C27 121.6(3) . . ?
C29 C28 H28 119.2 . . ?
C28 C29 H29 120.2 . . ?
C28 C29 C30 119.5(3) . . ?
C30 C29 H29 120.2 . . ?
O3 C30 C29 124.5(3) . . ?
O3 C30 C32 115.7(3) . . ?
C32 C30 C29 119.8(3) . . ?
O3 C31 H31A 109.5 . . ?
O3 C31 H31B 109.5 . . ?
O3 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32 120.1 . . ?
C33 C32 C30 119.8(3) . . ?
C33 C32 H32 120.1 . . ?
C27 C33 H33 119.2 . . ?
C32 C33 C27 121.6(3) . . ?
C32 C33 H33 119.2 . . ?
N1 C34 Fe1 127.93(19) . . ?
N1 C34 N2 103.5(2) . . ?
N2 C34 Fe1 128.50(19) . . ?
N1 C35 H35 126.7 . . ?
C36 C35 N1 106.6(2) . . ?
C36 C35 H35 126.7 . . ?
N2 C36 H36 126.2 . . ?
C35 C36 N2 107.5(2) . . ?
C35 C36 H36 126.2 . . ?
C38 C37 N2 118.2(2) . . ?
C38 C37 C42 122.5(2) . . ?
C42 C37 N2 118.8(2) . . ?
C37 C38 C39 117.4(3) . . ?
C37 C38 C45 121.3(3) . . ?
C39 C38 C45 121.3(3) . . ?
C38 C39 H39 119.0 . . ?
C40 C39 C38 122.1(3) . . ?
C40 C39 H39 119.0 . . ?
C39 C40 C44 121.1(3) . . ?
C41 C40 C39 118.5(3) . . ?
C41 C40 C44 120.4(3) . . ?
C40 C41 H41 119.1 . . ?
C40 C41 C42 121.9(3) . . ?
C42 C41 H41 119.1 . . ?
C37 C42 C43 121.5(2) . . ?
C41 C42 C37 117.6(3) . . ?
C41 C42 C43 120.8(3) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C40 C44 H44A 109.5 . . ?
C40 C44 H44B 109.5 . . ?
C40 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C38 C45 H45A 109.5 . . ?
C38 C45 H45B 109.5 . . ?
C38 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C46 N1 119.3(2) . . ?
C52 C46 N1 118.0(2) . . ?
C52 C46 C47 122.4(2) . . ?
C46 C47 C54 122.1(3) . . ?
C48 C47 C46 117.2(3) . . ?
C48 C47 C54 120.7(3) . . ?
C47 C48 H48 118.8 . . ?
C49 C48 C47 122.4(3) . . ?
C49 C48 H48 118.8 . . ?
C48 C49 C50 120.6(3) . . ?
C48 C49 C51 118.6(3) . . ?
C51 C49 C50 120.9(3) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51 119.3 . . ?
C49 C51 C52 121.5(3) . . ?
C52 C51 H51 119.3 . . ?
C46 C52 C51 117.8(3) . . ?
C46 C52 C53 122.2(3) . . ?
C51 C52 C53 120.0(3) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C47 C54 H54A 109.5 . . ?
C47 C54 H54B 109.5 . . ?
C47 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C56 C55 H55A 109.5 . . ?
C56 C55 H55B 109.5 . . ?
C56 C55 H55C 109.5 . . ?
O4 C56 C55 112.1(4) . . ?
O4 C56 H56A 109.2 . . ?
O4 C56 H56B 109.2 . . ?
C55 C56 H56A 109.2 . . ?
C55 C56 H56B 109.2 . . ?
H56A C56 H56B 107.9 . . ?
O4 C57 H57A 109.6 . . ?
O4 C57 H57B 109.6 . . ?
O4 C57 C58 110.5(4) . . ?
H57A C57 H57B 108.1 . . ?
C58 C57 H57A 109.6 . . ?
C58 C57 H57B 109.6 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'

loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max

loop_
_publcif_info_exptl_table_header_item
?
####################################################################### 
# 
# 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_17sw004lt
_database_code_depnum_ccdc_archive 'CCDC 1946472'
loop_
_audit_author_name
_audit_author_address
'Kuppuswamy Arumugam'
;Wright State University
United States of America
;
#Added by publCIF



_audit_update_record             
;
2019-08-10 deposited with the CCDC.	2020-09-07 downloaded from the CCDC.
;
_publcif_datablock.id            {4a0082d2-0874-4605-8d33-069440f8663d}

# publcif _publ_body_element loop end
_audit_creation_date             2019-08-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C49 H46 Fe N2 S4'
_chemical_formula_sum            'C49 H46 Fe N2 S4'
_chemical_formula_weight         846.97
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   18.4713(16)
_cell_length_b                   8.3758(9)
_cell_length_c                   27.608(3)
_cell_angle_alpha                90
_cell_angle_beta                 96.178(3)
_cell_angle_gamma                90
_cell_volume                     4246.4(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8942
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      24.96
_cell_measurement_theta_min      2.53
_shelx_estimated_absorpt_T_max   0.891
_shelx_estimated_absorpt_T_min   0.757
_exptl_absorpt_coefficient_mu    0.589
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.8863
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1733 before and 0.0532 after correction.
The Ratio of minimum to maximum transmission is 0.9048.
The λ/2 correction factor is 0.0040.
;

_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1776
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0483
_diffrn_reflns_av_unetI/netI     0.0308
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            22986
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.033
_diffrn_reflns_theta_max         25.033
_diffrn_reflns_theta_min         2.742
_diffrn_ambient_temperature      183
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART X2S benchtop diffractometer'
_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                3251
_reflns_number_total             3722
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'APEX2. Ver. 2014.11-0.  (Bruker-AXS, 2014a)'
_computing_data_collection       'APEX2. Ver. 2014.11-0.  (Bruker-AXS, 2014a)'
_computing_data_reduction        'SAINT. Ver. 8.34A. (Bruker-AXS, 2014b)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.313
_refine_diff_density_min         -0.250
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         3722
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_gt           0.0298
_refine_ls_restrained_S_all      1.040
_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)+(0.0370P)²+4.6601P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0772
_refine_ls_wR_factor_ref         0.0812
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B)
2.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C25(H25), C24(H24),
 C23(H23), C22(H22), C21(H21), C5(H5), C7(H7)
2.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.000000 0.93102(4) 0.250000 0.02020(11) Uani 1 2 d S T P . .
S1 S -0.08860(2) 0.84605(5) 0.28718(2) 0.02324(13) Uani 1 1 d . . . . .
S2 S 0.07172(2) 0.89978(6) 0.31795(2) 0.02537(13) Uani 1 1 d . . . . .
N1 N 0.04336(10) 1.2606(2) 0.22638(7) 0.0385(4) Uani 1 1 d . . . . .
C19 C -0.05477(10) 0.8015(2) 0.34606(7) 0.0238(4) Uani 1 1 d . . . . .
C12 C 0.01866(10) 0.8254(2) 0.35998(7) 0.0237(4) Uani 1 1 d . . . . .
C13 C 0.05692(10) 0.7820(2) 0.40837(7) 0.0254(4) Uani 1 1 d . . . . .
C14 C 0.10739(11) 0.8838(3) 0.43363(7) 0.0318(5) Uani 1 1 d . . . . .
H14 H 0.116596 0.985574 0.420408 0.038 Uiso 1 1 calc R . . . .
C15 C 0.14441(13) 0.8380(3) 0.47793(8) 0.0401(5) Uani 1 1 d . . . . .
H15 H 0.178432 0.908944 0.494826 0.048 Uiso 1 1 calc R . . . .
C16 C 0.13209(13) 0.6901(3) 0.49755(8) 0.0401(5) Uani 1 1 d . . . . .
H16 H 0.157692 0.658801 0.527747 0.048 Uiso 1 1 calc R . . . .
C17 C 0.08226(13) 0.5882(3) 0.47292(8) 0.0395(5) Uani 1 1 d . . . . .
H17 H 0.073534 0.486261 0.486223 0.047 Uiso 1 1 calc R . . . .
C18 C 0.04489(11) 0.6337(2) 0.42889(7) 0.0325(5) Uani 1 1 d . . . . .
H18 H 0.010502 0.562652 0.412426 0.039 Uiso 1 1 calc R . . . .
C20 C -0.10820(10) 0.7424(2) 0.37875(7) 0.0270(4) Uani 1 1 d . . . . .
C25 C -0.15885(11) 0.6255(2) 0.36308(8) 0.0324(5) Uani 1 1 d . . . . .
H25 H -0.158068 0.579275 0.331716 0.039 Uiso 1 1 calc R . . . .
C24 C -0.21072(12) 0.5755(3) 0.39289(9) 0.0435(6) Uani 1 1 d . . . . .
H24 H -0.245280 0.496080 0.381747 0.052 Uiso 1 1 calc R . . . .
C23 C -0.21191(13) 0.6411(3) 0.43844(10) 0.0489(7) Uani 1 1 d . . . . .
H23 H -0.247608 0.607885 0.458643 0.059 Uiso 1 1 calc R . . . .
C22 C -0.16107(13) 0.7555(3) 0.45482(9) 0.0455(6) Uani 1 1 d . . . . .
H22 H -0.161468 0.799230 0.486540 0.055 Uiso 1 1 calc R . . . .
C21 C -0.10944(12) 0.8068(3) 0.42525(8) 0.0351(5) Uani 1 1 d . . . . .
H21 H -0.074917 0.885958 0.436709 0.042 Uiso 1 1 calc R . . . .
C1 C 0.000000 1.1651(3) 0.250000 0.0279(6) Uani 1 2 d S T P . .
C2 C 0.03013(16) 1.4318(3) 0.23348(12) 0.0634(8) Uani 1 1 d . . . . .
H2A H 0.014378 1.485220 0.202116 0.076 Uiso 1 1 calc R . . . .
H2B H 0.074288 1.485660 0.249159 0.076 Uiso 1 1 calc R . . . .
C3 C 0.10404(11) 1.2176(2) 0.20083(8) 0.0336(5) Uani 1 1 d . . . . .
C4 C 0.17261(12) 1.2022(3) 0.22693(8) 0.0362(5) Uani 1 1 d . . . . .
C9 C 0.18498(14) 1.2256(4) 0.28120(8) 0.0527(7) Uani 1 1 d . . . . .
H9A H 0.147227 1.296192 0.291573 0.079 Uiso 1 1 calc GR . . . .
H9B H 0.232960 1.273891 0.289858 0.079 Uiso 1 1 calc GR . . . .
H9C H 0.182805 1.122134 0.297531 0.079 Uiso 1 1 calc GR . . . .
C5 C 0.23080(13) 1.1594(3) 0.20157(9) 0.0443(6) Uani 1 1 d . . . . .
H5 H 0.277766 1.148247 0.218977 0.053 Uiso 1 1 calc R . . . .
C6 C 0.22255(14) 1.1328(3) 0.15210(9) 0.0470(6) Uani 1 1 d . . . . .
C10 C 0.28520(17) 1.0753(4) 0.12571(11) 0.0721(9) Uani 1 1 d . . . . .
H10A H 0.280653 0.960052 0.120069 0.108 Uiso 1 1 calc GR . . . .
H10B H 0.331292 1.097894 0.145550 0.108 Uiso 1 1 calc GR . . . .
H10C H 0.284284 1.130719 0.094381 0.108 Uiso 1 1 calc GR . . . .
C7 C 0.15451(15) 1.1579(3) 0.12699(8) 0.0485(7) Uani 1 1 d . . . . .
H7 H 0.148753 1.145102 0.092604 0.058 Uiso 1 1 calc R . . . .
C8 C 0.09454(13) 1.2010(3) 0.15010(8) 0.0411(6) Uani 1 1 d . . . . .
C11 C 0.02157(16) 1.2281(3) 0.12118(10) 0.0645(8) Uani 1 1 d . . . . .
H11A H 0.028602 1.251066 0.087201 0.097 Uiso 1 1 calc GR . . . .
H11B H -0.002866 1.318597 0.134958 0.097 Uiso 1 1 calc GR . . . .
H11C H -0.008459 1.132046 0.122592 0.097 Uiso 1 1 calc GR . . . .


_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 S1 2.1448(5) . ?
Fe1 S1 2.1448(5) 2 ?
Fe1 S2 2.1927(5) . ?
Fe1 S2 2.1926(5) 2 ?
Fe1 C1 1.960(3) . ?
S1 C19 1.7185(19) . ?
S2 C12 1.7145(18) . ?
N1 C1 1.349(2) . ?
N1 C2 1.471(3) . ?
N1 C3 1.433(3) . ?
C19 C12 1.384(3) . ?
C19 C20 1.491(2) . ?
C12 C13 1.488(3) . ?
C13 C14 1.393(3) . ?
C13 C18 1.393(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.389(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.381(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.380(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.385(3) . ?
C18 H18 0.9500 . ?
C20 C25 1.391(3) . ?
C20 C21 1.395(3) . ?
C25 H25 0.9500 . ?
C25 C24 1.393(3) . ?
C24 H24 0.9500 . ?
C24 C23 1.374(4) . ?
C23 H23 0.9500 . ?
C23 C22 1.383(4) . ?
C22 H22 0.9500 . ?
C22 C21 1.389(3) . ?
C21 H21 0.9500 . ?
C2 C2 1.513(5) 2 ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.394(3) . ?
C3 C8 1.399(3) . ?
C4 C9 1.504(3) . ?
C4 C5 1.391(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C5 H5 0.9500 . ?
C5 C6 1.376(3) . ?
C6 C10 1.511(4) . ?
C6 C7 1.385(4) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C7 H7 0.9500 . ?
C7 C8 1.384(4) . ?
C8 C11 1.508(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?

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
S1 Fe1 S1 141.24(3) . 2 ?
S1 Fe1 S2 88.438(18) . . ?
S1 Fe1 S2 87.026(19) 2 . ?
S1 Fe1 S2 88.435(19) 2 2 ?
S1 Fe1 S2 87.024(19) . 2 ?
S2 Fe1 S2 166.29(3) 2 . ?
C1 Fe1 S1 109.378(15) . 2 ?
C1 Fe1 S1 109.380(15) . . ?
C1 Fe1 S2 96.853(16) . 2 ?
C1 Fe1 S2 96.853(16) . . ?
C19 S1 Fe1 107.84(6) . . ?
C12 S2 Fe1 106.60(7) . . ?
C1 N1 C2 113.46(19) . . ?
C1 N1 C3 128.70(17) . . ?
C3 N1 C2 117.42(17) . . ?
C12 C19 S1 118.48(14) . . ?
C12 C19 C20 124.93(17) . . ?
C20 C19 S1 116.58(14) . . ?
C19 C12 S2 118.63(14) . . ?
C19 C12 C13 124.80(16) . . ?
C13 C12 S2 116.46(13) . . ?
C14 C13 C12 121.84(17) . . ?
C18 C13 C12 120.13(18) . . ?
C18 C13 C14 117.98(18) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 C13 120.74(19) . . ?
C15 C14 H14 119.6 . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.4(2) . . ?
C16 C15 H15 119.8 . . ?
C15 C16 H16 120.3 . . ?
C17 C16 C15 119.4(2) . . ?
C17 C16 H16 120.3 . . ?
C16 C17 H17 119.8 . . ?
C16 C17 C18 120.3(2) . . ?
C18 C17 H17 119.8 . . ?
C13 C18 H18 119.5 . . ?
C17 C18 C13 121.1(2) . . ?
C17 C18 H18 119.5 . . ?
C25 C20 C19 120.79(17) . . ?
C25 C20 C21 118.78(18) . . ?
C21 C20 C19 120.41(18) . . ?
C20 C25 H25 119.7 . . ?
C20 C25 C24 120.7(2) . . ?
C24 C25 H25 119.7 . . ?
C25 C24 H24 120.0 . . ?
C23 C24 C25 120.0(2) . . ?
C23 C24 H24 120.0 . . ?
C24 C23 H23 120.0 . . ?
C24 C23 C22 119.9(2) . . ?
C22 C23 H23 120.0 . . ?
C23 C22 H22 119.8 . . ?
C23 C22 C21 120.5(2) . . ?
C21 C22 H22 119.8 . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.1(2) . . ?
C22 C21 H21 119.9 . . ?
N1 C1 Fe1 126.39(12) 2 . ?
N1 C1 Fe1 126.39(12) . . ?
N1 C1 N1 107.2(2) . 2 ?
N1 C2 C2 102.93(13) . 2 ?
N1 C2 H2A 111.2 . . ?
N1 C2 H2B 111.2 . . ?
C2 C2 H2A 111.2 2 . ?
C2 C2 H2B 111.2 2 . ?
H2A C2 H2B 109.1 . . ?
C4 C3 N1 118.94(19) . . ?
C4 C3 C8 121.1(2) . . ?
C8 C3 N1 119.8(2) . . ?
C3 C4 C9 122.3(2) . . ?
C5 C4 C3 118.1(2) . . ?
C5 C4 C9 119.5(2) . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C4 C5 H5 118.9 . . ?
C6 C5 C4 122.2(2) . . ?
C6 C5 H5 118.9 . . ?
C5 C6 C10 121.4(3) . . ?
C5 C6 C7 118.0(2) . . ?
C7 C6 C10 120.5(2) . . ?
C6 C10 H10A 109.5 . . ?
C6 C10 H10B 109.5 . . ?
C6 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C6 C7 H7 118.7 . . ?
C8 C7 C6 122.5(2) . . ?
C8 C7 H7 118.7 . . ?
C3 C8 C11 121.6(2) . . ?
C7 C8 C3 117.8(2) . . ?
C7 C8 C11 120.6(2) . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'

loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max

loop_
_publcif_info_exptl_table_header_item
?
