# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_1C485Kr
_audit_block_doi                 10.5517/ccdc.csd.cc23cljm
_database_code_depnum_ccdc_archive 'CCDC 1947560'
loop_
_citation_id
_citation_doi
_citation_year
1 10.26434/chemrxiv.9641990.v1 2019
loop_
_audit_author_name
_audit_author_address
'Ian Gass'
;University of Brighton
United Kingdom
;
_audit_update_record             
;
2019-11-07 deposited with the CCDC.	2019-11-11 downloaded from the CCDC.
;
_audit_creation_date             2019-10-31
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H30 Fe N8 O2 S2'
_chemical_formula_sum            'C30 H30 Fe N8 O2 S2'
_chemical_formula_weight         654.59
_chemical_absolute_configuration ?
_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      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
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'

_cell_length_a                   17.4656(18)
_cell_length_b                   8.3066(6)
_cell_length_c                   20.8857(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3030.1(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1802
_cell_measurement_temperature    85(2)
_cell_measurement_theta_max      22.9440
_cell_measurement_theta_min      2.4970
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.678
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.38229
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1360
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.015
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1247
_diffrn_reflns_av_unetI/netI     0.1405
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            20835
_diffrn_reflns_point_group_measured_fraction_full 0.920
_diffrn_reflns_point_group_measured_fraction_max 0.920
_diffrn_reflns_theta_full        27.481
_diffrn_reflns_theta_max         27.481
_diffrn_reflns_theta_min         1.950
_diffrn_ambient_temperature      85.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -97.00 -12.00   0.50   40.00    --   -7.70 -20.00 118.00  170
  2  ω    -11.00  39.00   0.50   40.00    --   -7.70  57.00 -90.00  100
  3  ω    -83.00  21.00   0.50   40.00    --   -7.70 -57.00  30.00  208
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RCD3): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   'Rotating-anode X-ray tube'
_reflns_Friedel_coverage         0.792
_reflns_Friedel_fraction_full    0.836
_reflns_Friedel_fraction_max     0.836
_reflns_number_gt                3826
_reflns_number_total             6392
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.395
_refine_diff_density_min         -0.483
_refine_diff_density_rms         0.088
_refine_ls_abs_structure_details 
;
 Flack x determined using 1250 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.05(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     390
_refine_ls_number_reflns         6392
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1375
_refine_ls_R_factor_gt           0.0617
_refine_ls_restrained_S_all      1.008
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0417P)²+1.1046P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1045
_refine_ls_wR_factor_ref         0.1251
_refine_special_details          
'The asymmetric unit contains one neutral [Fe(L)2(NCS)2] complex. All non-hydrogen atoms refined anisotropically. All hydrogen atoms are placed in calculated positions using the appropriate AFIX command.'
_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:
 C12(H12A,H12B), C13(H13A,H13B), C27(H27A,H27B), C28(H28A,H28B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10), C16(H16),
 C17(H17), C18(H18), C19(H19), C22(H22), C23(H23), C24(H24), C25(H25)
2.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C29(H29A,H29B,H29C)
;
_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 0.37743(6) 0.49940(16) 0.49736(9) 0.0169(2) Uani 1 1 d . . . . .
S1 S 0.27113(14) 0.3277(3) 0.30444(10) 0.0311(6) Uani 1 1 d . . . . .
S2 S 0.48989(15) 0.7004(3) 0.68257(11) 0.0333(6) Uani 1 1 d . . . . .
O1 O 0.1261(4) 0.6308(6) 0.4470(3) 0.0268(14) Uani 1 1 d . . . . .
O2 O 0.6256(4) 0.3643(7) 0.5559(3) 0.0294(14) Uani 1 1 d . . . . .
N1 N 0.3777(5) 0.7192(10) 0.4583(4) 0.017(2) Uani 1 1 d . . . . .
N2 N 0.2923(4) 0.5794(9) 0.5536(3) 0.0204(18) Uani 1 1 d . . . . .
N3 N 0.3079(4) 0.4229(8) 0.4286(4) 0.0186(18) Uani 1 1 d . . . . .
N4 N 0.4639(4) 0.4200(8) 0.4435(3) 0.0182(17) Uani 1 1 d . . . . .
N5 N 0.3745(5) 0.2808(10) 0.5358(4) 0.020(2) Uani 1 1 d . . . . .
N6 N 0.4495(5) 0.5790(9) 0.5643(4) 0.025(2) Uani 1 1 d . . . . .
N7 N 0.2434(5) 0.7296(8) 0.4670(4) 0.0191(19) Uani 1 1 d . . . . .
N8 N 0.5085(6) 0.2649(7) 0.5306(4) 0.020(2) Uani 1 1 d . . . . .
C1 C 0.4461(6) 0.7912(11) 0.4450(4) 0.017(2) Uani 1 1 d . . . . .
H1 H 0.492214 0.738880 0.457191 0.021 Uiso 1 1 calc R . . . .
C2 C 0.4499(6) 0.9380(11) 0.4143(4) 0.024(2) Uani 1 1 d . . . . .
H2 H 0.498048 0.981075 0.401894 0.028 Uiso 1 1 calc R . . . .
C3 C 0.3828(5) 1.0229(12) 0.4017(5) 0.024(2) Uani 1 1 d . . . . .
H3 H 0.384483 1.124058 0.380537 0.028 Uiso 1 1 calc R . . . .
C4 C 0.3138(6) 0.9569(11) 0.4205(4) 0.020(2) Uani 1 1 d . . . . .
H4 H 0.267440 1.015008 0.414981 0.025 Uiso 1 1 calc R . . . .
C5 C 0.3134(5) 0.8024(11) 0.4479(4) 0.017(2) Uani 1 1 d . . . . .
C6 C 0.2376(5) 0.6808(10) 0.5324(4) 0.021(2) Uani 1 1 d . . . . .
C7 C 0.1808(7) 0.7372(9) 0.5717(5) 0.020(3) Uani 1 1 d . . . . .
H7 H 0.142848 0.807263 0.554773 0.024 Uiso 1 1 calc R . . . .
C8 C 0.1777(6) 0.6945(10) 0.6347(4) 0.030(2) Uani 1 1 d . . . . .
H8 H 0.138090 0.732013 0.662062 0.036 Uiso 1 1 calc R . . . .
C9 C 0.2359(6) 0.5926(10) 0.6573(4) 0.026(2) Uani 1 1 d . . . . .
H9 H 0.236942 0.560406 0.700905 0.031 Uiso 1 1 calc R . . . .
C10 C 0.2912(5) 0.5400(10) 0.6155(4) 0.021(2) Uani 1 1 d . . . . .
H10 H 0.330672 0.472197 0.631478 0.025 Uiso 1 1 calc R . . . .
C11 C 0.1817(6) 0.6975(11) 0.4266(5) 0.024(2) Uani 1 1 d . . . . .
C12 C 0.1914(7) 0.7441(10) 0.3567(6) 0.025(3) Uani 1 1 d . . . . .
H12A H 0.241726 0.705660 0.341214 0.030 Uiso 1 1 calc R . . . .
H12B H 0.190574 0.862925 0.352874 0.030 Uiso 1 1 calc R . . . .
C13 C 0.1279(6) 0.6726(10) 0.3147(4) 0.028(2) Uani 1 1 d . . . . .
H13A H 0.128136 0.553794 0.318643 0.033 Uiso 1 1 calc R . . . .
H13B H 0.077476 0.712488 0.329396 0.033 Uiso 1 1 calc R . . . .
C14 C 0.1402(8) 0.7196(15) 0.2455(6) 0.039(3) Uani 1 1 d . . . . .
H14A H 0.102107 0.665715 0.218582 0.058 Uiso 1 1 calc GR . . . .
H14B H 0.191732 0.687109 0.232052 0.058 Uiso 1 1 calc GR . . . .
H14C H 0.134896 0.836525 0.241038 0.058 Uiso 1 1 calc GR . . . .
C15 C 0.2915(5) 0.3821(10) 0.3783(5) 0.022(2) Uani 1 1 d . . . . .
C16 C 0.4705(5) 0.4614(10) 0.3817(4) 0.024(2) Uani 1 1 d . . . . .
H16 H 0.431464 0.526516 0.363522 0.029 Uiso 1 1 calc R . . . .
C17 C 0.5308(5) 0.4153(10) 0.3428(4) 0.026(2) Uani 1 1 d . . . . .
H17 H 0.533943 0.450849 0.299616 0.031 Uiso 1 1 calc R . . . .
C18 C 0.5851(6) 0.3177(11) 0.3682(5) 0.032(2) Uani 1 1 d . . . . .
H18 H 0.626751 0.283101 0.342429 0.038 Uiso 1 1 calc R . . . .
C19 C 0.5804(7) 0.2680(10) 0.4315(5) 0.024(3) Uani 1 1 d . . . . .
H19 H 0.618731 0.201265 0.449955 0.028 Uiso 1 1 calc R . . . .
C20 C 0.5179(5) 0.3190(10) 0.4669(4) 0.020(2) Uani 1 1 d . . . . .
C21 C 0.4377(5) 0.1938(11) 0.5488(4) 0.017(2) Uani 1 1 d . . . . .
C22 C 0.4343(6) 0.0417(10) 0.5745(4) 0.019(2) Uani 1 1 d . . . . .
H22 H 0.479852 -0.019346 0.579851 0.023 Uiso 1 1 calc R . . . .
C23 C 0.3654(6) -0.0216(10) 0.5921(5) 0.022(2) Uani 1 1 d . . . . .
H23 H 0.362403 -0.124007 0.612253 0.026 Uiso 1 1 calc R . . . .
C24 C 0.3000(5) 0.0677(11) 0.5799(4) 0.020(2) Uani 1 1 d . . . . .
H24 H 0.250826 0.028392 0.591618 0.024 Uiso 1 1 calc R . . . .
C25 C 0.3080(6) 0.2124(12) 0.5509(5) 0.022(2) Uani 1 1 d . . . . .
H25 H 0.262634 0.269632 0.540361 0.026 Uiso 1 1 calc R . . . .
C26 C 0.5675(6) 0.2978(12) 0.5746(4) 0.023(2) Uani 1 1 d . . . . .
C27 C 0.5576(8) 0.2484(10) 0.6426(5) 0.028(3) Uani 1 1 d . . . . .
H27A H 0.556962 0.129312 0.644736 0.033 Uiso 1 1 calc R . . . .
H27B H 0.507251 0.287377 0.657862 0.033 Uiso 1 1 calc R . . . .
C28 C 0.6184(6) 0.3097(10) 0.6868(4) 0.028(2) Uani 1 1 d . . . . .
H28A H 0.617745 0.428904 0.686851 0.033 Uiso 1 1 calc R . . . .
H28B H 0.669246 0.274223 0.671262 0.033 Uiso 1 1 calc R . . . .
C29 C 0.6061(9) 0.2478(12) 0.7556(6) 0.034(3) Uani 1 1 d . . . . .
H29A H 0.610926 0.130273 0.756218 0.051 Uiso 1 1 calc GR . . . .
H29B H 0.554915 0.278556 0.770332 0.051 Uiso 1 1 calc GR . . . .
H29C H 0.644736 0.295205 0.783947 0.051 Uiso 1 1 calc GR . . . .
C30 C 0.4662(5) 0.6267(10) 0.6117(5) 0.027(2) 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 N1 1.999(8) . ?
Fe1 N2 2.007(8) . ?
Fe1 N3 1.984(8) . ?
Fe1 N4 1.995(8) . ?
Fe1 N5 1.986(9) . ?
Fe1 N6 1.994(10) . ?
S1 C15 1.647(10) . ?
S2 C30 1.655(11) . ?
O1 C11 1.197(11) . ?
O2 C26 1.221(11) . ?
N1 C1 1.364(12) . ?
N1 C5 1.338(12) . ?
N2 C6 1.348(11) . ?
N2 C10 1.334(10) . ?
N3 C15 1.141(10) . ?
N4 C16 1.340(10) . ?
N4 C20 1.354(11) . ?
N5 C21 1.347(12) . ?
N5 C25 1.330(12) . ?
N6 C30 1.104(11) . ?
N7 C5 1.420(13) . ?
N7 C6 1.428(11) . ?
N7 C11 1.395(13) . ?
N8 C20 1.414(12) . ?
N8 C21 1.423(12) . ?
N8 C26 1.406(13) . ?
C1 H1 0.9500 . ?
C1 C2 1.380(13) . ?
C2 H2 0.9500 . ?
C2 C3 1.392(13) . ?
C3 H3 0.9500 . ?
C3 C4 1.381(12) . ?
C4 H4 0.9500 . ?
C4 C5 1.406(13) . ?
C6 C7 1.371(14) . ?
C7 H7 0.9500 . ?
C7 C8 1.364(14) . ?
C8 H8 0.9500 . ?
C8 C9 1.404(13) . ?
C9 H9 0.9500 . ?
C9 C10 1.374(12) . ?
C10 H10 0.9500 . ?
C11 C12 1.520(16) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.533(14) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.513(14) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C16 H16 0.9500 . ?
C16 C17 1.383(12) . ?
C17 H17 0.9500 . ?
C17 C18 1.356(13) . ?
C18 H18 0.9500 . ?
C18 C19 1.388(14) . ?
C19 H19 0.9500 . ?
C19 C20 1.384(15) . ?
C21 C22 1.374(13) . ?
C22 H22 0.9500 . ?
C22 C23 1.364(13) . ?
C23 H23 0.9500 . ?
C23 C24 1.387(13) . ?
C24 H24 0.9500 . ?
C24 C25 1.354(14) . ?
C25 H25 0.9500 . ?
C26 C27 1.489(14) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.498(15) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.540(14) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 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
N1 Fe1 N2 86.4(3) . . ?
N3 Fe1 N1 89.9(3) . . ?
N3 Fe1 N2 94.4(3) . . ?
N3 Fe1 N4 87.1(3) . . ?
N3 Fe1 N5 89.1(3) . . ?
N3 Fe1 N6 178.2(4) . . ?
N4 Fe1 N1 94.0(3) . . ?
N4 Fe1 N2 178.5(4) . . ?
N5 Fe1 N1 178.7(4) . . ?
N5 Fe1 N2 92.7(3) . . ?
N5 Fe1 N4 86.9(3) . . ?
N5 Fe1 N6 92.0(3) . . ?
N6 Fe1 N1 88.9(3) . . ?
N6 Fe1 N2 87.0(3) . . ?
N6 Fe1 N4 91.6(3) . . ?
C1 N1 Fe1 119.1(7) . . ?
C5 N1 Fe1 122.4(7) . . ?
C5 N1 C1 118.4(9) . . ?
C6 N2 Fe1 122.7(6) . . ?
C10 N2 Fe1 119.7(6) . . ?
C10 N2 C6 117.4(8) . . ?
C15 N3 Fe1 156.3(7) . . ?
C16 N4 Fe1 121.6(6) . . ?
C16 N4 C20 116.5(8) . . ?
C20 N4 Fe1 121.9(6) . . ?
C21 N5 Fe1 123.5(7) . . ?
C25 N5 Fe1 120.5(7) . . ?
C25 N5 C21 116.0(9) . . ?
C30 N6 Fe1 156.0(8) . . ?
C5 N7 C6 116.8(8) . . ?
C11 N7 C5 125.2(8) . . ?
C11 N7 C6 118.0(8) . . ?
C20 N8 C21 119.0(9) . . ?
C26 N8 C20 117.9(8) . . ?
C26 N8 C21 122.8(8) . . ?
N1 C1 H1 119.2 . . ?
N1 C1 C2 121.7(10) . . ?
C2 C1 H1 119.2 . . ?
C1 C2 H2 120.2 . . ?
C1 C2 C3 119.7(10) . . ?
C3 C2 H2 120.2 . . ?
C2 C3 H3 120.7 . . ?
C4 C3 C2 118.7(9) . . ?
C4 C3 H3 120.7 . . ?
C3 C4 H4 120.5 . . ?
C3 C4 C5 118.9(9) . . ?
C5 C4 H4 120.5 . . ?
N1 C5 N7 117.2(8) . . ?
N1 C5 C4 122.2(9) . . ?
C4 C5 N7 120.5(8) . . ?
N2 C6 N7 116.1(8) . . ?
N2 C6 C7 122.0(9) . . ?
C7 C6 N7 121.8(9) . . ?
C6 C7 H7 119.4 . . ?
C8 C7 C6 121.1(10) . . ?
C8 C7 H7 119.4 . . ?
C7 C8 H8 121.6 . . ?
C7 C8 C9 116.9(9) . . ?
C9 C8 H8 121.6 . . ?
C8 C9 H9 120.4 . . ?
C10 C9 C8 119.2(8) . . ?
C10 C9 H9 120.4 . . ?
N2 C10 C9 123.2(9) . . ?
N2 C10 H10 118.4 . . ?
C9 C10 H10 118.4 . . ?
O1 C11 N7 120.0(9) . . ?
O1 C11 C12 123.4(9) . . ?
N7 C11 C12 116.5(9) . . ?
C11 C12 H12A 109.3 . . ?
C11 C12 H12B 109.3 . . ?
C11 C12 C13 111.7(8) . . ?
H12A C12 H12B 107.9 . . ?
C13 C12 H12A 109.3 . . ?
C13 C12 H12B 109.3 . . ?
C12 C13 H13A 109.6 . . ?
C12 C13 H13B 109.6 . . ?
H13A C13 H13B 108.2 . . ?
C14 C13 C12 110.1(9) . . ?
C14 C13 H13A 109.6 . . ?
C14 C13 H13B 109.6 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N3 C15 S1 177.4(9) . . ?
N4 C16 H16 117.9 . . ?
N4 C16 C17 124.1(9) . . ?
C17 C16 H16 117.9 . . ?
C16 C17 H17 121.1 . . ?
C18 C17 C16 117.8(8) . . ?
C18 C17 H17 121.1 . . ?
C17 C18 H18 119.7 . . ?
C17 C18 C19 120.7(9) . . ?
C19 C18 H18 119.7 . . ?
C18 C19 H19 121.2 . . ?
C20 C19 C18 117.6(10) . . ?
C20 C19 H19 121.2 . . ?
N4 C20 N8 117.1(8) . . ?
N4 C20 C19 123.1(9) . . ?
C19 C20 N8 119.7(9) . . ?
N5 C21 N8 115.8(8) . . ?
N5 C21 C22 122.5(9) . . ?
C22 C21 N8 121.6(9) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 C21 119.9(9) . . ?
C23 C22 H22 120.1 . . ?
C22 C23 H23 120.9 . . ?
C22 C23 C24 118.1(9) . . ?
C24 C23 H23 120.9 . . ?
C23 C24 H24 120.9 . . ?
C25 C24 C23 118.1(9) . . ?
C25 C24 H24 120.9 . . ?
N5 C25 C24 125.1(10) . . ?
N5 C25 H25 117.4 . . ?
C24 C25 H25 117.4 . . ?
O2 C26 N8 119.2(9) . . ?
O2 C26 C27 121.8(9) . . ?
N8 C26 C27 119.0(9) . . ?
C26 C27 H27A 108.7 . . ?
C26 C27 H27B 108.7 . . ?
C26 C27 C28 114.4(9) . . ?
H27A C27 H27B 107.6 . . ?
C28 C27 H27A 108.7 . . ?
C28 C27 H27B 108.7 . . ?
C27 C28 H28A 109.4 . . ?
C27 C28 H28B 109.4 . . ?
C27 C28 C29 111.3(9) . . ?
H28A C28 H28B 108.0 . . ?
C29 C28 H28A 109.4 . . ?
C29 C28 H28B 109.4 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N6 C30 S2 179.0(10) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N1 C1 C2 175.7(7) . . . . ?
Fe1 N1 C5 N7 1.2(11) . . . . ?
Fe1 N1 C5 C4 180.0(7) . . . . ?
Fe1 N2 C6 N7 -0.3(11) . . . . ?
Fe1 N2 C6 C7 -178.6(7) . . . . ?
Fe1 N2 C10 C9 178.7(6) . . . . ?
Fe1 N4 C16 C17 177.4(6) . . . . ?
Fe1 N4 C20 N8 3.1(10) . . . . ?
Fe1 N4 C20 C19 -176.9(7) . . . . ?
Fe1 N5 C21 N8 -2.7(12) . . . . ?
Fe1 N5 C21 C22 -178.9(6) . . . . ?
Fe1 N5 C25 C24 -176.7(7) . . . . ?
O1 C11 C12 C13 -8.9(13) . . . . ?
O2 C26 C27 C28 9.2(14) . . . . ?
N1 C1 C2 C3 6.0(14) . . . . ?
N2 C6 C7 C8 0.9(14) . . . . ?
N4 C16 C17 C18 2.3(13) . . . . ?
N5 C21 C22 C23 -5.0(13) . . . . ?
N7 C6 C7 C8 -177.3(8) . . . . ?
N7 C11 C12 C13 168.2(8) . . . . ?
N8 C21 C22 C23 179.1(8) . . . . ?
N8 C26 C27 C28 -171.7(8) . . . . ?
C1 N1 C5 N7 -175.0(8) . . . . ?
C1 N1 C5 C4 3.7(14) . . . . ?
C1 C2 C3 C4 0.1(14) . . . . ?
C2 C3 C4 C5 -4.0(14) . . . . ?
C3 C4 C5 N1 2.2(13) . . . . ?
C3 C4 C5 N7 -179.1(8) . . . . ?
C5 N1 C1 C2 -7.9(14) . . . . ?
C5 N7 C6 N2 -55.8(10) . . . . ?
C5 N7 C6 C7 122.5(10) . . . . ?
C5 N7 C11 O1 177.6(8) . . . . ?
C5 N7 C11 C12 0.3(13) . . . . ?
C6 N2 C10 C9 2.5(12) . . . . ?
C6 N7 C5 N1 55.6(11) . . . . ?
C6 N7 C5 C4 -123.2(9) . . . . ?
C6 N7 C11 O1 0.0(13) . . . . ?
C6 N7 C11 C12 -177.2(8) . . . . ?
C6 C7 C8 C9 0.9(14) . . . . ?
C7 C8 C9 C10 -0.9(13) . . . . ?
C8 C9 C10 N2 -0.8(13) . . . . ?
C10 N2 C6 N7 175.8(7) . . . . ?
C10 N2 C6 C7 -2.5(13) . . . . ?
C11 N7 C5 N1 -122.0(10) . . . . ?
C11 N7 C5 C4 59.2(12) . . . . ?
C11 N7 C6 N2 122.0(9) . . . . ?
C11 N7 C6 C7 -59.7(11) . . . . ?
C11 C12 C13 C14 -179.1(8) . . . . ?
C16 N4 C20 N8 -175.5(7) . . . . ?
C16 N4 C20 C19 4.5(12) . . . . ?
C16 C17 C18 C19 -0.8(13) . . . . ?
C17 C18 C19 C20 1.2(13) . . . . ?
C18 C19 C20 N4 -3.2(13) . . . . ?
C18 C19 C20 N8 176.8(8) . . . . ?
C20 N4 C16 C17 -4.0(12) . . . . ?
C20 N8 C21 N5 -52.8(11) . . . . ?
C20 N8 C21 C22 123.4(9) . . . . ?
C20 N8 C26 O2 -3.4(13) . . . . ?
C20 N8 C26 C27 177.4(8) . . . . ?
C21 N5 C25 C24 2.7(15) . . . . ?
C21 N8 C20 N4 52.6(10) . . . . ?
C21 N8 C20 C19 -127.3(10) . . . . ?
C21 N8 C26 O2 -177.4(8) . . . . ?
C21 N8 C26 C27 3.4(13) . . . . ?
C21 C22 C23 C24 3.8(14) . . . . ?
C22 C23 C24 C25 0.3(14) . . . . ?
C23 C24 C25 N5 -3.7(14) . . . . ?
C25 N5 C21 N8 177.8(8) . . . . ?
C25 N5 C21 C22 1.7(14) . . . . ?
C26 N8 C20 N4 -121.6(9) . . . . ?
C26 N8 C20 C19 58.4(10) . . . . ?
C26 N8 C21 N5 121.1(10) . . . . ?
C26 N8 C21 C22 -62.7(11) . . . . ?
C26 C27 C28 C29 -177.6(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_1C10105K
_audit_block_doi                 10.5517/ccdc.csd.cc23clnr
_database_code_depnum_ccdc_archive 'CCDC 1947564'
loop_
_citation_id
_citation_doi
_citation_year
1 10.26434/chemrxiv.9641990.v1 2019
loop_
_audit_author_name
_audit_author_address
'Ian Gass'
;University of Brighton
United Kingdom
;
_audit_update_record             
;
2019-08-16 deposited with the CCDC.	2019-11-11 downloaded from the CCDC.
;
_audit_creation_date             2019-05-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H54 Fe N8 O2 S2'
_chemical_formula_sum            'C42 H54 Fe N8 O2 S2'
_chemical_formula_weight         822.90
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C84 H108 N16 O4 S4 Fe2'
_chemical_oxdiff_usercomment     BGP901_140K
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   15.9129(9)
_cell_length_b                   8.2544(3)
_cell_length_c                   17.5843(9)
_cell_angle_alpha                90
_cell_angle_beta                 114.966(7)
_cell_angle_gamma                90
_cell_volume                     2093.9(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5384
_cell_measurement_temperature    105
_cell_measurement_theta_max      30.1470
_cell_measurement_theta_min      2.5560
_shelx_estimated_absorpt_T_max   0.980
_shelx_estimated_absorpt_T_min   0.907
_exptl_absorpt_coefficient_mu    0.506
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.487
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.47a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       'cut lath'
_exptl_crystal_F_000             872
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 0 -5 0.0500
-2 0 5 0.0500
-1 15 0 0.0650
1 -15 0 0.0650
-5 2 1 0.0200
5 -2 -1 0.0200
-1 4 5 0.0626
1 -4 -5 0.0626
3 2 -5 0.0614
-3 -2 5 0.0614

_exptl_crystal_size_max          0.196
_exptl_crystal_size_mid          0.108
_exptl_crystal_size_min          0.04
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.9953 -0.0001 -4.9906 -0.0213 -0.0660 -0.1890
-1.9953 0.0001 4.9906 0.0213 0.0660 0.1890
-1.0098 14.9748 0.0060 -0.0569 1.2176 -0.4157
1.0098 -14.9748 -0.0060 0.0569 -1.2176 0.4157
-4.9926 1.9969 0.9936 -0.2209 0.1836 0.0090
4.9926 -1.9969 -0.9936 0.2209 -0.1836 -0.0090
-1.0001 3.9933 4.9937 0.0679 0.3884 0.0706
1.0001 -3.9933 -4.9937 -0.0679 -0.3884 -0.0706
2.9920 1.9965 -4.9885 0.0263 0.0943 -0.2512
-2.9920 -1.9965 4.9885 -0.0263 -0.0943 0.2512

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0270
_diffrn_reflns_av_unetI/netI     0.0292
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            15148
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        27.485
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         2.555
_diffrn_ambient_temperature      105
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -24.00  28.00   0.50    6.00    --    5.00  57.00-180.00  104
  2  ω    -17.00  51.00   0.50    6.00    --   -6.30  60.00  30.00  136
  3  ω    -93.00  10.00   0.50    6.00    --   -6.30 -19.00  60.00  206
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RCD3): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0487693000
_diffrn_orient_matrix_UB_12      -0.0005176000
_diffrn_orient_matrix_UB_13      0.0237745000
_diffrn_orient_matrix_UB_21      -0.0018159000
_diffrn_orient_matrix_UB_22      0.0811804000
_diffrn_orient_matrix_UB_23      0.0124981000
_diffrn_orient_matrix_UB_31      -0.0060060000
_diffrn_orient_matrix_UB_32      -0.0281766000
_diffrn_orient_matrix_UB_33      0.0354715000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4156
_reflns_number_total             4816
_reflns_odcompleteness_completeness 99.83
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.47a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.47a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.47a (Rigaku OD, 2019)'
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.475
_refine_diff_density_min         -0.326
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     251
_refine_ls_number_reflns         4816
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0348
_refine_ls_restrained_S_all      1.034
_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)+(0.0400P)²+1.1892P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0805
_refine_ls_wR_factor_ref         0.0843
_refine_special_details          
'The asymmetric unit contains one half of the neutral complex [Fe(L)2(NCS)2] and an inversion centre lies on the central Fe atom. All non-hydrogen atoms were refined anisotropically and all hydrogen atoms were placed in calculated positions using the appropriate AFIX command.'
_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:
 C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,
 H16B), C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10)
2.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C)
;
_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 0.500000 0.000000 0.01157(8) Uani 1 2 d S T P . .
S1 S 0.27719(3) 0.30651(5) 0.20997(2) 0.02163(10) Uani 1 1 d . . . . .
O1 O 0.09953(8) 0.63680(16) 0.28040(7) 0.0257(3) Uani 1 1 d . . . . .
N1 N -0.07330(9) 0.58695(15) 0.05929(8) 0.0143(3) Uani 1 1 d . . . . .
N2 N 0.05876(9) 0.71667(15) 0.01583(7) 0.0131(2) Uani 1 1 d . . . . .
N3 N 0.10039(9) 0.42157(15) 0.10431(8) 0.0153(3) Uani 1 1 d . . . . .
N4 N 0.05722(9) 0.73591(15) 0.14942(7) 0.0145(3) Uani 1 1 d . . . . .
C1 C -0.16479(11) 0.55161(19) 0.03147(10) 0.0177(3) Uani 1 1 d . . . . .
H1 H -0.193285 0.486083 -0.017183 0.021 Uiso 1 1 calc R . . . .
C2 C -0.21812(12) 0.6067(2) 0.07079(11) 0.0220(3) Uani 1 1 d . . . . .
H2 H -0.281987 0.579458 0.049438 0.026 Uiso 1 1 calc R . . . .
C3 C -0.17739(12) 0.7026(2) 0.14198(11) 0.0241(4) Uani 1 1 d . . . . .
H3 H -0.212377 0.739232 0.171036 0.029 Uiso 1 1 calc R . . . .
C4 C -0.08507(12) 0.74366(19) 0.16972(10) 0.0197(3) Uani 1 1 d . . . . .
H4 H -0.055607 0.810656 0.217660 0.024 Uiso 1 1 calc R . . . .
C5 C -0.03585(11) 0.68491(18) 0.12603(9) 0.0151(3) Uani 1 1 d . . . . .
C6 C 0.07890(10) 0.80534(18) 0.08549(9) 0.0139(3) Uani 1 1 d . . . . .
C7 C 0.11554(11) 0.96076(18) 0.09527(9) 0.0154(3) Uani 1 1 d . . . . .
H7 H 0.124339 1.023295 0.143406 0.018 Uiso 1 1 calc R . . . .
C8 C 0.13904(11) 1.02307(18) 0.03361(10) 0.0168(3) Uani 1 1 d . . . . .
H8 H 0.168178 1.125886 0.040480 0.020 Uiso 1 1 calc R . . . .
C9 C 0.11914(11) 0.93219(19) -0.03832(9) 0.0165(3) Uani 1 1 d . . . . .
H9 H 0.134538 0.971716 -0.081585 0.020 Uiso 1 1 calc R . . . .
C10 C 0.07676(10) 0.78389(18) -0.04606(9) 0.0146(3) Uani 1 1 d . . . . .
H10 H 0.059298 0.725946 -0.097152 0.018 Uiso 1 1 calc R . . . .
C11 C 0.12361(11) 0.70228(18) 0.23080(9) 0.0179(3) Uani 1 1 d . . . . .
C12 C 0.22256(11) 0.7486(2) 0.25204(9) 0.0202(3) Uani 1 1 d . . . . .
H12A H 0.226466 0.867683 0.247504 0.024 Uiso 1 1 calc R . . . .
H12B H 0.241805 0.698546 0.210727 0.024 Uiso 1 1 calc R . . . .
C13 C 0.28922(12) 0.6955(2) 0.34010(10) 0.0234(3) Uani 1 1 d . . . . .
H13A H 0.285008 0.576557 0.344932 0.028 Uiso 1 1 calc R . . . .
H13B H 0.270596 0.746607 0.381570 0.028 Uiso 1 1 calc R . . . .
C14 C 0.38963(12) 0.7417(2) 0.36046(11) 0.0256(4) Uani 1 1 d . . . . .
H14A H 0.430290 0.697584 0.416345 0.031 Uiso 1 1 calc R . . . .
H14B H 0.407773 0.689947 0.318835 0.031 Uiso 1 1 calc R . . . .
C15 C 0.40627(12) 0.9233(2) 0.36055(11) 0.0254(4) Uani 1 1 d . . . . .
H15A H 0.386769 0.975192 0.401259 0.030 Uiso 1 1 calc R . . . .
H15B H 0.366526 0.966866 0.304287 0.030 Uiso 1 1 calc R . . . .
C16 C 0.50679(12) 0.9705(2) 0.38263(11) 0.0281(4) Uani 1 1 d . . . . .
H16A H 0.546161 0.937279 0.441060 0.034 Uiso 1 1 calc R . . . .
H16B H 0.528610 0.911701 0.345272 0.034 Uiso 1 1 calc R . . . .
C17 C 0.51756(13) 1.1519(2) 0.37384(12) 0.0317(4) Uani 1 1 d . . . . .
H17A H 0.499266 1.209474 0.413895 0.038 Uiso 1 1 calc R . . . .
H17B H 0.474390 1.185626 0.316551 0.038 Uiso 1 1 calc R . . . .
C18 C 0.61567(13) 1.2044(3) 0.38947(12) 0.0330(4) Uani 1 1 d . . . . .
H18A H 0.657692 1.182782 0.448857 0.040 Uiso 1 1 calc R . . . .
H18B H 0.636908 1.137658 0.354171 0.040 Uiso 1 1 calc R . . . .
C19 C 0.62324(14) 1.3824(3) 0.37073(12) 0.0396(5) Uani 1 1 d . . . . .
H19A H 0.683362 1.400223 0.367861 0.047 Uiso 1 1 calc R . . . .
H19B H 0.573499 1.408454 0.314921 0.047 Uiso 1 1 calc R . . . .
C20 C 0.61616(16) 1.4983(3) 0.43492(15) 0.0409(5) Uani 1 1 d . . . . .
H20A H 0.623216 1.609942 0.419517 0.061 Uiso 1 1 calc GR . . . .
H20B H 0.665179 1.473877 0.490481 0.061 Uiso 1 1 calc GR . . . .
H20C H 0.555499 1.485927 0.436166 0.061 Uiso 1 1 calc GR . . . .
C21 C 0.17335(11) 0.37354(18) 0.14934(9) 0.0154(3) 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 N1 1.9974(12) 3_565 ?
Fe1 N1 1.9974(12) . ?
Fe1 N2 1.9826(12) . ?
Fe1 N2 1.9826(12) 3_565 ?
Fe1 N3 1.9652(13) 3_565 ?
Fe1 N3 1.9652(13) . ?
S1 C21 1.6390(16) . ?
O1 C11 1.2173(19) . ?
N1 C1 1.357(2) . ?
N1 C5 1.340(2) . ?
N2 C6 1.3443(19) . ?
N2 C10 1.3554(18) . ?
N3 C21 1.165(2) . ?
N4 C5 1.423(2) . ?
N4 C6 1.4279(18) . ?
N4 C11 1.4016(19) . ?
C1 H1 0.9500 . ?
C1 C2 1.379(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.389(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.381(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.395(2) . ?
C6 C7 1.390(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.386(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.387(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.376(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.506(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.526(2) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.531(2) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.522(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.529(2) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.522(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.529(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.522(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.520(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 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
N1 Fe1 N1 180.0 . 3_565 ?
N2 Fe1 N1 86.98(5) 3_565 3_565 ?
N2 Fe1 N1 93.02(5) 3_565 . ?
N2 Fe1 N1 86.98(5) . . ?
N2 Fe1 N1 93.02(5) . 3_565 ?
N2 Fe1 N2 180.0 3_565 . ?
N3 Fe1 N1 93.15(5) . . ?
N3 Fe1 N1 86.85(5) . 3_565 ?
N3 Fe1 N1 86.85(5) 3_565 . ?
N3 Fe1 N1 93.15(5) 3_565 3_565 ?
N3 Fe1 N2 89.04(5) . 3_565 ?
N3 Fe1 N2 90.96(5) . . ?
N3 Fe1 N2 90.96(5) 3_565 3_565 ?
N3 Fe1 N2 89.04(5) 3_565 . ?
N3 Fe1 N3 180.0 3_565 . ?
C1 N1 Fe1 120.55(10) . . ?
C5 N1 Fe1 122.15(10) . . ?
C5 N1 C1 117.28(13) . . ?
C6 N2 Fe1 122.41(10) . . ?
C6 N2 C10 117.31(13) . . ?
C10 N2 Fe1 120.23(10) . . ?
C21 N3 Fe1 158.62(11) . . ?
C5 N4 C6 117.31(12) . . ?
C11 N4 C5 118.72(12) . . ?
C11 N4 C6 123.70(13) . . ?
N1 C1 H1 118.6 . . ?
N1 C1 C2 122.80(15) . . ?
C2 C1 H1 118.6 . . ?
C1 C2 H2 120.4 . . ?
C1 C2 C3 119.23(15) . . ?
C3 C2 H2 120.4 . . ?
C2 C3 H3 120.6 . . ?
C4 C3 C2 118.72(14) . . ?
C4 C3 H3 120.6 . . ?
C3 C4 H4 120.6 . . ?
C3 C4 C5 118.75(15) . . ?
C5 C4 H4 120.6 . . ?
N1 C5 N4 117.10(12) . . ?
N1 C5 C4 123.12(14) . . ?
C4 C5 N4 119.70(13) . . ?
N2 C6 N4 117.07(13) . . ?
N2 C6 C7 122.80(13) . . ?
C7 C6 N4 120.08(13) . . ?
C6 C7 H7 120.5 . . ?
C8 C7 C6 118.90(13) . . ?
C8 C7 H7 120.5 . . ?
C7 C8 H8 120.7 . . ?
C7 C8 C9 118.64(14) . . ?
C9 C8 H8 120.7 . . ?
C8 C9 H9 120.5 . . ?
C10 C9 C8 118.99(13) . . ?
C10 C9 H9 120.5 . . ?
N2 C10 C9 123.06(13) . . ?
N2 C10 H10 118.5 . . ?
C9 C10 H10 118.5 . . ?
O1 C11 N4 119.33(15) . . ?
O1 C11 C12 123.19(14) . . ?
N4 C11 C12 117.48(13) . . ?
C11 C12 H12A 109.1 . . ?
C11 C12 H12B 109.1 . . ?
C11 C12 C13 112.63(13) . . ?
H12A C12 H12B 107.8 . . ?
C13 C12 H12A 109.1 . . ?
C13 C12 H12B 109.1 . . ?
C12 C13 H13A 109.2 . . ?
C12 C13 H13B 109.2 . . ?
C12 C13 C14 112.05(14) . . ?
H13A C13 H13B 107.9 . . ?
C14 C13 H13A 109.2 . . ?
C14 C13 H13B 109.2 . . ?
C13 C14 H14A 108.7 . . ?
C13 C14 H14B 108.7 . . ?
H14A C14 H14B 107.6 . . ?
C15 C14 C13 114.18(14) . . ?
C15 C14 H14A 108.7 . . ?
C15 C14 H14B 108.7 . . ?
C14 C15 H15A 108.6 . . ?
C14 C15 H15B 108.6 . . ?
C14 C15 C16 114.48(15) . . ?
H15A C15 H15B 107.6 . . ?
C16 C15 H15A 108.6 . . ?
C16 C15 H15B 108.6 . . ?
C15 C16 H16A 109.2 . . ?
C15 C16 H16B 109.2 . . ?
H16A C16 H16B 107.9 . . ?
C17 C16 C15 112.07(15) . . ?
C17 C16 H16A 109.2 . . ?
C17 C16 H16B 109.2 . . ?
C16 C17 H17A 108.7 . . ?
C16 C17 H17B 108.7 . . ?
C16 C17 C18 114.25(16) . . ?
H17A C17 H17B 107.6 . . ?
C18 C17 H17A 108.7 . . ?
C18 C17 H17B 108.7 . . ?
C17 C18 H18A 108.8 . . ?
C17 C18 H18B 108.8 . . ?
H18A C18 H18B 107.7 . . ?
C19 C18 C17 113.76(17) . . ?
C19 C18 H18A 108.8 . . ?
C19 C18 H18B 108.8 . . ?
C18 C19 H19A 108.7 . . ?
C18 C19 H19B 108.7 . . ?
H19A C19 H19B 107.6 . . ?
C20 C19 C18 114.18(16) . . ?
C20 C19 H19A 108.7 . . ?
C20 C19 H19B 108.7 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N3 C21 S1 177.94(13) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N1 C1 C2 179.09(12) . . . . ?
Fe1 N1 C5 N4 4.94(18) . . . . ?
Fe1 N1 C5 C4 -178.28(11) . . . . ?
Fe1 N2 C6 N4 0.82(18) . . . . ?
Fe1 N2 C6 C7 -176.49(11) . . . . ?
Fe1 N2 C10 C9 -178.59(12) . . . . ?
O1 C11 C12 C13 3.4(2) . . . . ?
N1 C1 C2 C3 0.0(2) . . . . ?
N2 C6 C7 C8 -5.0(2) . . . . ?
N4 C6 C7 C8 177.73(14) . . . . ?
N4 C11 C12 C13 -175.99(13) . . . . ?
C1 N1 C5 N4 -173.33(13) . . . . ?
C1 N1 C5 C4 3.5(2) . . . . ?
C1 C2 C3 C4 1.9(2) . . . . ?
C2 C3 C4 C5 -1.1(2) . . . . ?
C3 C4 C5 N1 -1.6(2) . . . . ?
C3 C4 C5 N4 175.06(14) . . . . ?
C5 N1 C1 C2 -2.6(2) . . . . ?
C5 N4 C6 N2 -55.16(18) . . . . ?
C5 N4 C6 C7 122.22(15) . . . . ?
C5 N4 C11 O1 -3.1(2) . . . . ?
C5 N4 C11 C12 176.35(13) . . . . ?
C6 N2 C10 C9 4.0(2) . . . . ?
C6 N4 C5 N1 51.68(18) . . . . ?
C6 N4 C5 C4 -125.21(15) . . . . ?
C6 N4 C11 O1 -176.98(14) . . . . ?
C6 N4 C11 C12 2.5(2) . . . . ?
C6 C7 C8 C9 4.4(2) . . . . ?
C7 C8 C9 C10 0.1(2) . . . . ?
C8 C9 C10 N2 -4.5(2) . . . . ?
C10 N2 C6 N4 178.17(12) . . . . ?
C10 N2 C6 C7 0.9(2) . . . . ?
C11 N4 C5 N1 -122.60(15) . . . . ?
C11 N4 C5 C4 60.51(19) . . . . ?
C11 N4 C6 N2 118.81(16) . . . . ?
C11 N4 C6 C7 -63.8(2) . . . . ?
C11 C12 C13 C14 179.37(14) . . . . ?
C12 C13 C14 C15 62.54(19) . . . . ?
C13 C14 C15 C16 178.79(14) . . . . ?
C14 C15 C16 C17 174.71(15) . . . . ?
C15 C16 C17 C18 -176.10(15) . . . . ?
C16 C17 C18 C19 173.32(16) . . . . ?
C17 C18 C19 C20 73.1(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.505
_oxdiff_exptl_absorpt_empirical_full_min 0.619
####################################################################### 
# 
# 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_1C1085Kr
_audit_block_doi                 10.5517/ccdc.csd.cc23clmq
_database_code_depnum_ccdc_archive 'CCDC 1947563'
loop_
_citation_id
_citation_doi
_citation_year
1 10.26434/chemrxiv.9641990.v1 2019
loop_
_audit_author_name
_audit_author_address
'Ian Gass'
;University of Brighton
United Kingdom
;
_audit_update_record             
;
2019-11-07 deposited with the CCDC.	2019-11-11 downloaded from the CCDC.
;
_audit_creation_date             2019-10-31
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H54 Fe N8 O2 S2'
_chemical_formula_sum            'C42 H54 Fe N8 O2 S2'
_chemical_formula_weight         822.90
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C84 H108 N16 O4 S4 Fe2 '
_chemical_oxdiff_usercomment     BGP901_85K
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   15.9053(5)
_cell_length_b                   8.2351(2)
_cell_length_c                   17.5640(4)
_cell_angle_alpha                90
_cell_angle_beta                 115.073(3)
_cell_angle_gamma                90
_cell_volume                     2083.78(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8718
_cell_measurement_temperature    85(2)
_cell_measurement_theta_max      31.7250
_cell_measurement_theta_min      2.5790
_shelx_estimated_absorpt_T_max   0.980
_shelx_estimated_absorpt_T_min   0.939
_exptl_absorpt_coefficient_mu    0.508
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.778
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.47a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       'cut lath'
_exptl_crystal_F_000             872
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 0 0.0200
1 0 0 0.0200
0 1 1 0.0550
0 -1 -1 0.0550
1 1 -2 0.0400
-1 -1 2 0.0400
1 0 -2 0.0450
-1 0 2 0.0450
_exptl_crystal_size_max          0.125
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.0001 -0.0000 0.0003 -0.0488 0.0019 0.0062
1.0001 0.0000 -0.0003 0.0488 -0.0019 -0.0062
-0.0021 0.9995 1.0002 0.0234 0.0939 0.0071
0.0021 -0.9995 -1.0002 -0.0234 -0.0939 -0.0071
0.9970 0.9998 -1.9981 0.0002 0.0545 -0.1052
-0.9970 -0.9998 1.9981 -0.0002 -0.0545 0.1052
0.9994 0.0002 -1.9989 0.0008 -0.0269 -0.0769
-0.9994 -0.0002 1.9989 -0.0008 0.0269 0.0769

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0202
_diffrn_reflns_av_unetI/netI     0.0218
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14865
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        27.482
_diffrn_reflns_theta_max         27.482
_diffrn_reflns_theta_min         2.561
_diffrn_ambient_temperature      85.0
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -38.00  -8.00   0.50    5.00    --   -7.80  57.00  90.00   60
  2  ω     16.00  53.00   0.50    5.00    --   -7.80  57.00  90.00   74
  3  ω    -93.00  52.00   0.50    5.00    --   -7.80   0.00 150.00  290
  4  ω     43.00  71.00   0.50    5.00    --   -7.80  60.00 -30.00   56
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RCD3): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0488223000
_diffrn_orient_matrix_UB_12      -0.0004969000
_diffrn_orient_matrix_UB_13      0.0240040000
_diffrn_orient_matrix_UB_21      -0.0018769000
_diffrn_orient_matrix_UB_22      0.0813835000
_diffrn_orient_matrix_UB_23      0.0125131000
_diffrn_orient_matrix_UB_31      -0.0061472000
_diffrn_orient_matrix_UB_32      -0.0283005000
_diffrn_orient_matrix_UB_33      0.0354044000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4300
_reflns_number_total             4789
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.47a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.47a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.47a (Rigaku OD, 2019)'
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.369
_refine_diff_density_min         -0.473
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     251
_refine_ls_number_reflns         4789
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0327
_refine_ls_R_factor_gt           0.0278
_refine_ls_restrained_S_all      1.046
_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)+(0.0324P)²+1.0748P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0683
_refine_ls_wR_factor_ref         0.0702
_refine_special_details          
'The asymmetric unit contains one half of the neutral complex [Fe(L)2(NCS)2] and an inversion centre lies on the central Fe atom. All atoms were refined anisotropically and hydrogen atoms were placed in calculated positions using the appropriate AFIX command.'
_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:
 C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,
 H16B), C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10)
2.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C)
;
_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 0.500000 0.500000 0.00809(7) Uani 1 2 d S T P . .
S1 S -0.27748(2) 0.30699(4) 0.28973(2) 0.01642(8) Uani 1 1 d . . . . .
O1 O -0.09938(7) 0.63644(12) 0.21942(6) 0.0196(2) Uani 1 1 d . . . . .
N1 N 0.07339(7) 0.58688(12) 0.44082(6) 0.0106(2) Uani 1 1 d . . . . .
N2 N -0.05856(7) 0.71694(12) 0.48418(6) 0.0098(2) Uani 1 1 d . . . . .
N3 N -0.10035(7) 0.42163(13) 0.39544(6) 0.0118(2) Uani 1 1 d . . . . .
N4 N -0.05713(7) 0.73615(13) 0.35047(6) 0.0108(2) Uani 1 1 d . . . . .
C1 C 0.16497(8) 0.55163(16) 0.46881(8) 0.0132(2) Uani 1 1 d . . . . .
H1 H 0.193573 0.486312 0.517695 0.016 Uiso 1 1 calc R . . . .
C2 C 0.21830(9) 0.60636(16) 0.42947(8) 0.0171(3) Uani 1 1 d . . . . .
H2 H 0.282201 0.578643 0.450928 0.020 Uiso 1 1 calc R . . . .
C3 C 0.17770(9) 0.70248(17) 0.35810(9) 0.0183(3) Uani 1 1 d . . . . .
H3 H 0.212756 0.739242 0.329113 0.022 Uiso 1 1 calc R . . . .
C4 C 0.08529(9) 0.74336(16) 0.33026(8) 0.0153(3) Uani 1 1 d . . . . .
H4 H 0.055687 0.810171 0.282099 0.018 Uiso 1 1 calc R . . . .
C5 C 0.03613(8) 0.68504(15) 0.37396(7) 0.0113(2) Uani 1 1 d . . . . .
C6 C -0.07877(8) 0.80580(15) 0.41435(7) 0.0098(2) Uani 1 1 d . . . . .
C7 C -0.11567(8) 0.96131(15) 0.40441(7) 0.0115(2) Uani 1 1 d . . . . .
H7 H -0.124634 1.023894 0.356133 0.014 Uiso 1 1 calc R . . . .
C8 C -0.13922(8) 1.02379(15) 0.46610(8) 0.0126(2) Uani 1 1 d . . . . .
H8 H -0.168410 1.126840 0.459127 0.015 Uiso 1 1 calc R . . . .
C9 C -0.11932(8) 0.93285(15) 0.53819(7) 0.0124(2) Uani 1 1 d . . . . .
H9 H -0.134783 0.972463 0.581445 0.015 Uiso 1 1 calc R . . . .
C10 C -0.07677(8) 0.78413(15) 0.54600(7) 0.0112(2) Uani 1 1 d . . . . .
H10 H -0.059381 0.725954 0.597145 0.013 Uiso 1 1 calc R . . . .
C11 C -0.12328(9) 0.70223(15) 0.26891(7) 0.0134(2) Uani 1 1 d . . . . .
C12 C -0.22258(9) 0.74881(17) 0.24764(8) 0.0156(3) Uani 1 1 d . . . . .
H12A H -0.226521 0.868138 0.252143 0.019 Uiso 1 1 calc R . . . .
H12B H -0.241748 0.698573 0.289017 0.019 Uiso 1 1 calc R . . . .
C13 C -0.28927(9) 0.69533(17) 0.15939(8) 0.0174(3) Uani 1 1 d . . . . .
H13A H -0.284873 0.576168 0.154553 0.021 Uiso 1 1 calc R . . . .
H13B H -0.270790 0.746825 0.117854 0.021 Uiso 1 1 calc R . . . .
C14 C -0.38971(9) 0.74114(18) 0.13906(8) 0.0198(3) Uani 1 1 d . . . . .
H14A H -0.430496 0.696995 0.083046 0.024 Uiso 1 1 calc R . . . .
H14B H -0.407694 0.689033 0.180766 0.024 Uiso 1 1 calc R . . . .
C15 C -0.40642(9) 0.92330(18) 0.13911(9) 0.0197(3) Uani 1 1 d . . . . .
H15A H -0.387082 0.975545 0.098315 0.024 Uiso 1 1 calc R . . . .
H15B H -0.366496 0.966909 0.195504 0.024 Uiso 1 1 calc R . . . .
C16 C -0.50687(9) 0.97041(19) 0.11715(9) 0.0212(3) Uani 1 1 d . . . . .
H16A H -0.546382 0.937478 0.058533 0.025 Uiso 1 1 calc R . . . .
H16B H -0.528584 0.910966 0.154456 0.025 Uiso 1 1 calc R . . . .
C17 C -0.51780(9) 1.15178(19) 0.12629(9) 0.0240(3) Uani 1 1 d . . . . .
H17A H -0.499728 1.210009 0.086191 0.029 Uiso 1 1 calc R . . . .
H17B H -0.474396 1.185316 0.183719 0.029 Uiso 1 1 calc R . . . .
C18 C -0.61590(10) 1.2041(2) 0.11092(9) 0.0251(3) Uani 1 1 d . . . . .
H18A H -0.658225 1.182547 0.051438 0.030 Uiso 1 1 calc R . . . .
H18B H -0.636883 1.137039 0.146361 0.030 Uiso 1 1 calc R . . . .
C19 C -0.62342(11) 1.3827(2) 0.12987(9) 0.0298(4) Uani 1 1 d . . . . .
H19A H -0.683537 1.400408 0.132804 0.036 Uiso 1 1 calc R . . . .
H19B H -0.573490 1.408596 0.185803 0.036 Uiso 1 1 calc R . . . .
C20 C -0.61652(12) 1.4990(2) 0.06563(11) 0.0317(4) Uani 1 1 d . . . . .
H20A H -0.665957 1.475057 0.010015 0.048 Uiso 1 1 calc GR . . . .
H20B H -0.556004 1.486160 0.064086 0.048 Uiso 1 1 calc GR . . . .
H20C H -0.623138 1.610862 0.081346 0.048 Uiso 1 1 calc GR . . . .
C21 C -0.17345(8) 0.37387(15) 0.35039(7) 0.0115(2) 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 N1 1.9957(10) . ?
Fe1 N1 1.9957(10) 3_566 ?
Fe1 N2 1.9792(10) 3_566 ?
Fe1 N2 1.9791(10) . ?
Fe1 N3 1.9627(10) . ?
Fe1 N3 1.9627(10) 3_566 ?
S1 C21 1.6377(13) . ?
O1 C11 1.2140(16) . ?
N1 C1 1.3568(16) . ?
N1 C5 1.3394(16) . ?
N2 C6 1.3450(15) . ?
N2 C10 1.3549(15) . ?
N3 C21 1.1631(16) . ?
N4 C5 1.4244(16) . ?
N4 C6 1.4260(15) . ?
N4 C11 1.3999(15) . ?
C1 H1 0.9500 . ?
C1 C2 1.3772(17) . ?
C2 H2 0.9500 . ?
C2 C3 1.3888(19) . ?
C3 H3 0.9500 . ?
C3 C4 1.3798(19) . ?
C4 H4 0.9500 . ?
C4 C5 1.3927(17) . ?
C6 C7 1.3886(17) . ?
C7 H7 0.9500 . ?
C7 C8 1.3867(17) . ?
C8 H8 0.9500 . ?
C8 C9 1.3873(17) . ?
C9 H9 0.9500 . ?
C9 C10 1.3777(17) . ?
C10 H10 0.9500 . ?
C11 C12 1.5103(18) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.5258(17) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.5292(19) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.524(2) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.5262(18) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.520(2) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.5285(19) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.523(2) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.519(2) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 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
N1 Fe1 N1 180.0 3_566 . ?
N2 Fe1 N1 87.00(4) . . ?
N2 Fe1 N1 93.01(4) . 3_566 ?
N2 Fe1 N1 86.99(4) 3_566 3_566 ?
N2 Fe1 N1 93.00(4) 3_566 . ?
N2 Fe1 N2 180.0 . 3_566 ?
N3 Fe1 N1 93.08(4) 3_566 3_566 ?
N3 Fe1 N1 86.92(4) 3_566 . ?
N3 Fe1 N1 86.92(4) . 3_566 ?
N3 Fe1 N1 93.08(4) . . ?
N3 Fe1 N2 88.99(4) 3_566 . ?
N3 Fe1 N2 91.01(4) 3_566 3_566 ?
N3 Fe1 N2 91.01(4) . . ?
N3 Fe1 N2 88.99(4) . 3_566 ?
N3 Fe1 N3 180.00(8) . 3_566 ?
C1 N1 Fe1 120.65(8) . . ?
C5 N1 Fe1 122.27(8) . . ?
C5 N1 C1 117.06(10) . . ?
C6 N2 Fe1 122.38(8) . . ?
C6 N2 C10 117.32(10) . . ?
C10 N2 Fe1 120.25(8) . . ?
C21 N3 Fe1 158.40(9) . . ?
C5 N4 C6 117.38(9) . . ?
C11 N4 C5 118.44(10) . . ?
C11 N4 C6 123.92(10) . . ?
N1 C1 H1 118.6 . . ?
N1 C1 C2 122.90(12) . . ?
C2 C1 H1 118.6 . . ?
C1 C2 H2 120.3 . . ?
C1 C2 C3 119.32(12) . . ?
C3 C2 H2 120.3 . . ?
C2 C3 H3 120.8 . . ?
C4 C3 C2 118.49(12) . . ?
C4 C3 H3 120.8 . . ?
C3 C4 H4 120.6 . . ?
C3 C4 C5 118.89(12) . . ?
C5 C4 H4 120.6 . . ?
N1 C5 N4 116.86(10) . . ?
N1 C5 C4 123.24(11) . . ?
C4 C5 N4 119.83(11) . . ?
N2 C6 N4 117.03(11) . . ?
N2 C6 C7 122.78(11) . . ?
C7 C6 N4 120.14(10) . . ?
C6 C7 H7 120.5 . . ?
C8 C7 C6 118.93(11) . . ?
C8 C7 H7 120.5 . . ?
C7 C8 H8 120.7 . . ?
C7 C8 C9 118.69(11) . . ?
C9 C8 H8 120.7 . . ?
C8 C9 H9 120.6 . . ?
C10 C9 C8 118.90(11) . . ?
C10 C9 H9 120.6 . . ?
N2 C10 C9 123.10(11) . . ?
N2 C10 H10 118.5 . . ?
C9 C10 H10 118.5 . . ?
O1 C11 N4 119.61(11) . . ?
O1 C11 C12 123.24(11) . . ?
N4 C11 C12 117.14(10) . . ?
C11 C12 H12A 109.1 . . ?
C11 C12 H12B 109.1 . . ?
C11 C12 C13 112.45(11) . . ?
H12A C12 H12B 107.8 . . ?
C13 C12 H12A 109.1 . . ?
C13 C12 H12B 109.1 . . ?
C12 C13 H13A 109.2 . . ?
C12 C13 H13B 109.2 . . ?
C12 C13 C14 111.94(11) . . ?
H13A C13 H13B 107.9 . . ?
C14 C13 H13A 109.2 . . ?
C14 C13 H13B 109.2 . . ?
C13 C14 H14A 108.7 . . ?
C13 C14 H14B 108.7 . . ?
H14A C14 H14B 107.6 . . ?
C15 C14 C13 114.08(11) . . ?
C15 C14 H14A 108.7 . . ?
C15 C14 H14B 108.7 . . ?
C14 C15 H15A 108.6 . . ?
C14 C15 H15B 108.6 . . ?
C14 C15 C16 114.48(12) . . ?
H15A C15 H15B 107.6 . . ?
C16 C15 H15A 108.6 . . ?
C16 C15 H15B 108.6 . . ?
C15 C16 H16A 109.2 . . ?
C15 C16 H16B 109.2 . . ?
H16A C16 H16B 107.9 . . ?
C17 C16 C15 112.17(12) . . ?
C17 C16 H16A 109.2 . . ?
C17 C16 H16B 109.2 . . ?
C16 C17 H17A 108.7 . . ?
C16 C17 H17B 108.7 . . ?
C16 C17 C18 114.35(12) . . ?
H17A C17 H17B 107.6 . . ?
C18 C17 H17A 108.7 . . ?
C18 C17 H17B 108.7 . . ?
C17 C18 H18A 108.8 . . ?
C17 C18 H18B 108.8 . . ?
H18A C18 H18B 107.7 . . ?
C19 C18 C17 113.72(13) . . ?
C19 C18 H18A 108.8 . . ?
C19 C18 H18B 108.8 . . ?
C18 C19 H19A 108.7 . . ?
C18 C19 H19B 108.7 . . ?
H19A C19 H19B 107.6 . . ?
C20 C19 C18 114.16(13) . . ?
C20 C19 H19A 108.7 . . ?
C20 C19 H19B 108.7 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N3 C21 S1 177.96(11) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N1 C1 C2 178.93(10) . . . . ?
Fe1 N1 C5 N4 4.92(15) . . . . ?
Fe1 N1 C5 C4 -178.12(9) . . . . ?
Fe1 N2 C6 N4 0.73(15) . . . . ?
Fe1 N2 C6 C7 -176.77(9) . . . . ?
Fe1 N2 C10 C9 -178.45(9) . . . . ?
O1 C11 C12 C13 3.25(18) . . . . ?
N1 C1 C2 C3 0.2(2) . . . . ?
N2 C6 C7 C8 -4.91(18) . . . . ?
N4 C6 C7 C8 177.68(11) . . . . ?
N4 C11 C12 C13 -175.94(11) . . . . ?
C1 N1 C5 N4 -173.26(10) . . . . ?
C1 N1 C5 C4 3.69(18) . . . . ?
C1 C2 C3 C4 1.6(2) . . . . ?
C2 C3 C4 C5 -0.87(19) . . . . ?
C3 C4 C5 N1 -1.89(19) . . . . ?
C3 C4 C5 N4 174.98(11) . . . . ?
C5 N1 C1 C2 -2.85(18) . . . . ?
C5 N4 C6 N2 -55.22(15) . . . . ?
C5 N4 C6 C7 122.34(12) . . . . ?
C5 N4 C11 O1 -2.87(18) . . . . ?
C5 N4 C11 C12 176.35(11) . . . . ?
C6 N2 C10 C9 3.87(17) . . . . ?
C6 N4 C5 N1 51.76(15) . . . . ?
C6 N4 C5 C4 -125.30(12) . . . . ?
C6 N4 C11 O1 -176.87(12) . . . . ?
C6 N4 C11 C12 2.35(17) . . . . ?
C6 C7 C8 C9 4.24(18) . . . . ?
C7 C8 C9 C10 0.14(18) . . . . ?
C8 C9 C10 N2 -4.38(18) . . . . ?
C10 N2 C6 N4 178.36(10) . . . . ?
C10 N2 C6 C7 0.87(17) . . . . ?
C11 N4 C5 N1 -122.63(12) . . . . ?
C11 N4 C5 C4 60.30(16) . . . . ?
C11 N4 C6 N2 118.84(13) . . . . ?
C11 N4 C6 C7 -63.60(16) . . . . ?
C11 C12 C13 C14 179.23(11) . . . . ?
C12 C13 C14 C15 62.51(15) . . . . ?
C13 C14 C15 C16 178.82(11) . . . . ?
C14 C15 C16 C17 174.53(12) . . . . ?
C15 C16 C17 C18 -175.99(12) . . . . ?
C16 C17 C18 C19 173.48(12) . . . . ?
C17 C18 C19 C20 72.92(17) . . . . ?

_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_1C4120K
_audit_block_doi                 10.5517/ccdc.csd.cc23clkn
_database_code_depnum_ccdc_archive 'CCDC 1947561'
loop_
_citation_id
_citation_doi
_citation_year
1 10.26434/chemrxiv.9641990.v1 2019
loop_
_audit_author_name
_audit_author_address
'Ian Gass'
;University of Brighton
United Kingdom
;
_audit_update_record             
;
2019-08-16 deposited with the CCDC.	2019-11-11 downloaded from the CCDC.
;
_audit_creation_date             2018-05-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_chemical_formula_moiety         'C30 H30 Fe N8 O2 S2'
_chemical_formula_sum            'C30 H30 Fe N8 O2 S2'
_chemical_formula_weight         654.60
_chemical_absolute_configuration unk
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.12424 0.12443 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.866900026798
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Fe 0.35822 0.84933 11.76950 7.35730 3.52220 2.30450 4.76110 0.30720 15.35350
76.88050 1.03690004349
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           ' P 2c -2n'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,z+1/2
3 -x+1/2,y+1/2,z+1/2
4 x+1/2,-y+1/2,z

_symmetry_Int_Tables_number      33
_cell_length_a                   17.2689(10)
_cell_length_b                   8.5587(4)
_cell_length_c                   21.2446(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3139.9(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    120
_cell_measurement_reflns_used    2872
_cell_measurement_theta_min      2.5290
_cell_measurement_theta_max      23.4610
_exptl_absorpt_coefficient_mu    0.655
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93227
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.3846
_exptl_crystal_description       plate
_exptl_crystal_F_000             1362.8335
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.015
_diffrn_reflns_av_R_equivalents  0.1121
_diffrn_reflns_av_unetI/netI     0.1177
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            27536
_diffrn_reflns_theta_full        27.5000
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.92
_diffrn_ambient_temperature      120.0
_diffrn_measured_fraction_theta_full 0.9933
_diffrn_measured_fraction_theta_max 0.9933
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RCD3): Kappa single'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_standards_number         0
_diffrn_source                   'Rotating-anode X-ray tube'
_reflns_Friedel_coverage         0.987
_reflns_limit_h_max              22
_reflns_limit_h_min              -22
_reflns_limit_k_max              11
_reflns_limit_k_min              -11
_reflns_limit_l_max              27
_reflns_limit_l_min              -27
_reflns_number_gt                4326
_reflns_number_total             7154
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_refine_diff_density_max         0.7309
_refine_diff_density_min         -0.8354
_refine_diff_density_rms         0.1708
_refine_ls_abs_structure_details 
'Flack, H. D. (1983). Acta Cryst. A39, 876-881.'
_refine_ls_abs_structure_Flack   0.09(3)
_refine_ls_d_res_high            0.7700
_refine_ls_d_res_low             10.6223
_refine_ls_goodness_of_fit_ref   1.0098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    52
_refine_ls_number_parameters     390
_refine_ls_number_reflns         7154
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1244
_refine_ls_R_factor_gt           0.0551
_refine_ls_restrained_S_all      1.0098
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0404P)²+0.3481P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0888
_refine_ls_wR_factor_ref         0.1073
_refine_special_details          
'The asymmetric unit contains one neutral [Fe(L)2(NCS)2] complex. All non-hydrogen atoms are refined anisotropically and all hydrogen atoms are placed in calculated positions using the appropriate HFIX command. There is a level B alert in the cifcheck (PLAT987_ALERT_1_B The Flack x is >> 0 - Do a BASF/TWIN Refinement) which has been addressed and resulted in no twin law or BASF command being applicable to the final structure.'
_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:
 C12(H12a,H12b), C13(H13a,H13b), C27(H27a,H27b), C28(H28a,H28b)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10), C16(H16),
 C17(H17), C18(H18), C19(H19), C22(H22), C23(H23), C24(H24), C25(H25)
2.c Idealised Me refined as rotating group:
 C14(H14a,H14b,H14c), C29(H29a,H29b,H29c)
;
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_refinement_flags_posn
Fe1 Fe 0.62016(3) 0.50188(10) 0.71549(4) 0.01768(12) Uani 1.000000 .
S1 S 0.52418(9) 0.32097(19) 0.90918(6) 0.0432(4) Uani 1.000000 .
S2 S 0.71074(8) 0.65386(17) 0.51554(6) 0.0356(3) Uani 1.000000 .
O1 O 0.36887(19) 0.6431(4) 0.78278(14) 0.0283(8) Uani 1.000000 .
O2 O 0.8757(2) 0.3649(4) 0.66022(15) 0.0301(8) Uani 1.000000 .
N1 N 0.5207(2) 0.6002(4) 0.66369(17) 0.0177(9) Uani 1.000000 .
N2 N 0.6207(2) 0.7308(5) 0.7606(2) 0.0199(11) Uani 1.000000 .
N3 N 0.5416(2) 0.4129(5) 0.78583(19) 0.0181(9) Uani 1.000000 .
N4 N 0.6227(2) 0.2692(5) 0.6724(2) 0.0165(11) Uani 1.000000 .
N5 N 0.7165(2) 0.4067(5) 0.77195(18) 0.0190(10) Uani 1.000000 .
N6 N 0.6940(2) 0.5847(5) 0.6429(2) 0.0236(10) Uani 1.000000 .
N7 N 0.4846(2) 0.7449(4) 0.7530(2) 0.0189(11) Uani 1.000000 .
N8 N 0.7586(2) 0.2632(4) 0.6834(2) 0.0182(10) Uani 1.000000 .
C1 C 0.5089(3) 0.5591(6) 0.6030(2) 0.0250(12) Uani 1.000000 .
H1 H 0.5464(3) 0.4951(6) 0.5829(2) 0.0300(14) Uiso 1.000000 R
C2 C 0.4449(3) 0.6057(6) 0.5691(2) 0.0281(12) Uani 1.000000 .
H2 H 0.4370(3) 0.5706(6) 0.5271(2) 0.0338(15) Uiso 1.000000 R
C3 C 0.3927(3) 0.7046(6) 0.5976(2) 0.0300(12) Uani 1.000000 .
H3 H 0.3483(3) 0.7394(6) 0.5753(2) 0.0360(15) Uiso 1.000000 R
C4 C 0.4049(3) 0.7524(5) 0.6579(3) 0.0262(14) Uani 1.000000 .
H4 H 0.3694(3) 0.8217(5) 0.6777(3) 0.0314(17) Uiso 1.000000 R
C5 C 0.4699(3) 0.6988(6) 0.6904(2) 0.0196(11) Uani 1.000000 .
C6 C 0.5564(3) 0.8172(6) 0.7694(2) 0.0167(11) Uani 1.000000 .
C7 C 0.5594(3) 0.9694(6) 0.7912(2) 0.0202(12) Uani 1.000000 .
H7 H 0.5136(3) 1.0307(6) 0.7932(2) 0.0243(14) Uiso 1.000000 R
C8 C 0.6288(3) 1.0308(7) 0.8100(3) 0.0248(14) Uani 1.000000 .
H8 H 0.6313(3) 1.1325(7) 0.8279(3) 0.0298(16) Uiso 1.000000 R
C9 C 0.6952(3) 0.9424(6) 0.8026(2) 0.0226(12) Uani 1.000000 .
H9 H 0.7442(3) 0.9815(6) 0.8154(2) 0.0271(14) Uiso 1.000000 R
C10 C 0.6885(3) 0.7969(6) 0.7762(2) 0.0202(11) Uani 1.000000 .
H10 H 0.7346(3) 0.7394(6) 0.7684(2) 0.0242(14) Uiso 1.000000 R
C11 C 0.4288(3) 0.7080(6) 0.7982(2) 0.0255(12) Uani 1.000000 .
C12 C 0.4464(3) 0.7498(6) 0.8658(3) 0.0274(14) Uani 1.000000 .
H12a H 0.4973(3) 0.7051(6) 0.8775(3) 0.0329(17) Uiso 1.000000 R
H12b H 0.4502(3) 0.8648(6) 0.8696(3) 0.0329(17) Uiso 1.000000 R
C13 C 0.3861(3) 0.6914(7) 0.9113(2) 0.0322(12) Uani 1.000000 .
H13a H 0.3348(3) 0.7338(7) 0.8995(2) 0.0386(15) Uiso 1.000000 R
H13b H 0.3834(3) 0.5760(7) 0.9092(2) 0.0386(15) Uiso 1.000000 R
C14 C 0.4064(4) 0.7423(8) 0.9786(3) 0.0438(17) Uani 1.000000 .
H14a H 0.407(2) 0.8566(8) 0.9809(5) 0.066(3) Uiso 1.000000 GR
H14b H 0.3674(13) 0.702(4) 1.0078(3) 0.066(3) Uiso 1.000000 GR
H14c H 0.4574(11) 0.701(4) 0.9900(7) 0.066(3) Uiso 1.000000 GR
C15 C 0.5349(3) 0.3788(6) 0.8353(3) 0.0294(13) Uani 1.000000 .
C16 C 0.5548(3) 0.2012(6) 0.6564(2) 0.0213(11) Uani 1.000000 .
H16 H 0.5080(3) 0.2566(6) 0.6636(2) 0.0256(14) Uiso 1.000000 R
C17 C 0.5514(3) 0.0533(6) 0.6299(2) 0.0207(12) Uani 1.000000 .
H17 H 0.5033(3) 0.0095(6) 0.6171(2) 0.0248(14) Uiso 1.000000 R
C18 C 0.6199(3) -0.0290(7) 0.6225(3) 0.0249(14) Uani 1.000000 .
H18 H 0.6193(3) -0.1306(7) 0.6045(3) 0.0299(17) Uiso 1.000000 R
C19 C 0.6884(3) 0.0359(6) 0.6411(2) 0.0224(12) Uani 1.000000 .
H19 H 0.7354(3) -0.0210(6) 0.6379(2) 0.0269(14) Uiso 1.000000 R
C20 C 0.6877(3) 0.1872(6) 0.6650(2) 0.0179(11) Uani 1.000000 .
C21 C 0.7682(3) 0.3072(6) 0.7479(2) 0.0210(11) Uani 1.000000 .
C22 C 0.8288(3) 0.2435(6) 0.7826(3) 0.0275(14) Uani 1.000000 .
H22 H 0.8647(3) 0.1735(6) 0.7639(3) 0.0330(17) Uiso 1.000000 R
C23 C 0.8349(3) 0.2851(7) 0.8447(3) 0.0352(14) Uani 1.000000 .
H23 H 0.8762(3) 0.2454(7) 0.8695(3) 0.0423(17) Uiso 1.000000 R
C24 C 0.7806(3) 0.3856(6) 0.8716(2) 0.0302(13) Uani 1.000000 .
H24 H 0.7830(3) 0.4137(6) 0.9149(2) 0.0362(15) Uiso 1.000000 R
C25 C 0.7228(3) 0.4429(6) 0.8324(2) 0.0233(12) Uani 1.000000 .
H25 H 0.6856(3) 0.5121(6) 0.8499(2) 0.0279(14) Uiso 1.000000 R
C26 C 0.8178(3) 0.2985(6) 0.6409(2) 0.0229(11) Uani 1.000000 .
C27 C 0.8050(3) 0.2604(6) 0.5734(3) 0.0257(14) Uani 1.000000 .
H27a H 0.8037(3) 0.1455(6) 0.5683(3) 0.0308(17) Uiso 1.000000 R
H27b H 0.7541(3) 0.3020(6) 0.5602(3) 0.0308(17) Uiso 1.000000 R
C28 C 0.8672(3) 0.3269(6) 0.5307(2) 0.0321(13) Uani 1.000000 .
H28a H 0.8685(3) 0.4420(6) 0.5352(2) 0.0385(15) Uiso 1.000000 R
H28b H 0.9183(3) 0.2856(6) 0.5436(2) 0.0385(15) Uiso 1.000000 R
C29 C 0.8523(4) 0.2850(9) 0.4620(3) 0.0513(18) Uani 1.000000 .
H29a H 0.8923(15) 0.333(4) 0.4355(4) 0.077(3) Uiso 1.000000 GR
H29b H 0.854(2) 0.1712(9) 0.4570(5) 0.077(3) Uiso 1.000000 GR
H29c H 0.8013(11) 0.324(4) 0.4494(7) 0.077(3) Uiso 1.000000 GR
C30 C 0.7013(3) 0.6115(6) 0.5897(2) 0.0218(12) Uani 1.000000 .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 2.207(4) . ?
Fe1 N2 2.181(5) . ?
Fe1 N3 2.157(4) . ?
Fe1 N4 2.193(4) . ?
Fe1 N5 2.207(4) . ?
Fe1 N6 2.122(4) . ?
S1 C15 1.655(7) . ?
S2 C30 1.624(5) . ?
O1 C11 1.220(6) . ?
O2 C26 1.221(6) . ?
N1 C1 1.351(6) . ?
N1 C5 1.343(6) . ?
N2 C6 1.348(6) . ?
N2 C10 1.341(6) . ?
N3 C15 1.098(6) . ?
N4 C16 1.352(6) . ?
N4 C20 1.333(6) . ?
N5 C21 1.336(6) . ?
N5 C25 1.325(6) . ?
N6 C30 1.162(6) . ?
N7 C5 1.411(6) . ?
N7 C6 1.429(6) . ?
N7 C11 1.396(6) . ?
N8 C20 1.440(6) . ?
N8 C21 1.431(6) . ?
N8 C26 1.397(6) . ?
C1 C2 1.379(7) . ?
C2 C3 1.377(7) . ?
C3 C4 1.361(8) . ?
C4 C5 1.396(7) . ?
C6 C7 1.383(7) . ?
C7 C8 1.369(7) . ?
C8 C9 1.384(7) . ?
C9 C10 1.371(8) . ?
C11 C12 1.511(7) . ?
C12 C13 1.506(7) . ?
C13 C14 1.534(8) . ?
C16 C17 1.387(7) . ?
C17 C18 1.387(7) . ?
C18 C19 1.364(7) . ?
C19 C20 1.391(7) . ?
C21 C22 1.391(7) . ?
C22 C23 1.370(8) . ?
C23 C24 1.395(8) . ?
C24 C25 1.391(7) . ?
C26 C27 1.488(7) . ?
C27 C28 1.516(7) . ?
C28 C29 1.524(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Fe1 N1 83.12(15) . . ?
N3 Fe1 N1 89.47(14) . . ?
N3 Fe1 N2 90.88(16) . . ?
N4 Fe1 N1 98.85(15) . . ?
N4 Fe1 N2 178.0(2) . . ?
N4 Fe1 N3 88.95(15) . . ?
N5 Fe1 N1 176.99(16) . . ?
N5 Fe1 N2 95.11(15) . . ?
N5 Fe1 N3 88.13(14) . . ?
N5 Fe1 N4 82.91(16) . . ?
N6 Fe1 N1 88.73(14) . . ?
N6 Fe1 N2 90.96(17) . . ?
N6 Fe1 N3 177.26(18) . . ?
N6 Fe1 N4 89.29(16) . . ?
N6 Fe1 N5 93.74(15) . . ?
C1 N1 Fe1 119.6(3) . . ?
C5 N1 Fe1 122.5(3) . . ?
C5 N1 C1 117.9(4) . . ?
C6 N2 Fe1 123.4(3) . . ?
C10 N2 Fe1 119.4(3) . . ?
C10 N2 C6 117.0(5) . . ?
C15 N3 Fe1 145.5(4) . . ?
C16 N4 Fe1 118.5(3) . . ?
C20 N4 Fe1 123.0(3) . . ?
C20 N4 C16 118.3(5) . . ?
C21 N5 Fe1 122.1(3) . . ?
C25 N5 Fe1 120.1(3) . . ?
C25 N5 C21 117.7(4) . . ?
C30 N6 Fe1 147.1(4) . . ?
C6 N7 C5 120.4(4) . . ?
C11 N7 C5 117.5(4) . . ?
C11 N7 C6 122.0(4) . . ?
C21 N8 C20 118.5(4) . . ?
C26 N8 C20 123.0(4) . . ?
C26 N8 C21 118.4(4) . . ?
C2 C1 N1 123.0(5) . . ?
C3 C2 C1 118.1(4) . . ?
C4 C3 C2 119.9(5) . . ?
C5 C4 C3 119.4(5) . . ?
N7 C5 N1 117.2(4) . . ?
C4 C5 N1 121.5(5) . . ?
C4 C5 N7 121.2(5) . . ?
N7 C6 N2 116.4(4) . . ?
C7 C6 N2 122.2(5) . . ?
C7 C6 N7 121.4(4) . . ?
C8 C7 C6 119.5(5) . . ?
C9 C8 C7 118.9(5) . . ?
C10 C9 C8 118.3(5) . . ?
C9 C10 N2 123.9(5) . . ?
N7 C11 O1 120.3(5) . . ?
C12 C11 O1 122.3(5) . . ?
C12 C11 N7 117.5(4) . . ?
C13 C12 C11 113.1(4) . . ?
C14 C13 C12 110.2(4) . . ?
N3 C15 S1 178.0(5) . . ?
C17 C16 N4 122.1(5) . . ?
C18 C17 C16 118.2(5) . . ?
C19 C18 C17 120.0(5) . . ?
C20 C19 C18 118.6(5) . . ?
N8 C20 N4 116.5(4) . . ?
C19 C20 N4 122.6(5) . . ?
C19 C20 N8 120.8(4) . . ?
N8 C21 N5 117.2(4) . . ?
C22 C21 N5 123.3(5) . . ?
C22 C21 N8 119.5(5) . . ?
C23 C22 C21 117.8(5) . . ?
C24 C23 C22 120.3(5) . . ?
C25 C24 C23 117.0(5) . . ?
C24 C25 N5 123.9(5) . . ?
N8 C26 O2 118.9(5) . . ?
C27 C26 O2 123.2(5) . . ?
C27 C26 N8 117.8(5) . . ?
C28 C27 C26 112.9(5) . . ?
C29 C28 C27 111.4(5) . . ?
N6 C30 S2 178.4(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_1C4200K
_audit_block_doi                 10.5517/ccdc.csd.cc23cllp
_database_code_depnum_ccdc_archive 'CCDC 1947562'
loop_
_citation_id
_citation_doi
_citation_year
1 10.26434/chemrxiv.9641990.v1 2019
loop_
_audit_author_name
_audit_author_address
'Ian Gass'
;University of Brighton
United Kingdom
;
_audit_update_record             
;
2019-08-16 deposited with the CCDC.	2019-11-11 downloaded from the CCDC.
;
_audit_creation_date             2018-05-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H30 Fe N8 O2 S2'
_chemical_formula_sum            'C30 H30 Fe N8 O2 S2'
_chemical_formula_weight         654.59
_chemical_absolute_configuration ?
_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      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z'

_cell_length_a                   17.3108(10)
_cell_length_b                   8.6178(4)
_cell_length_c                   21.2607(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3171.7(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3686
_cell_measurement_temperature    200
_cell_measurement_theta_max      23.9340
_cell_measurement_theta_min      1.9100
_shelx_estimated_absorpt_T_max   0.990
_shelx_estimated_absorpt_T_min   0.962
_exptl_absorpt_coefficient_mu    0.648
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58150
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1360
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.015
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1023
_diffrn_reflns_av_unetI/netI     0.0986
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            30035
_diffrn_reflns_point_group_measured_fraction_full 0.949
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_theta_full        27.475
_diffrn_reflns_theta_max         27.475
_diffrn_reflns_theta_min         1.916
_diffrn_ambient_temperature      200
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'XtaLAB AFC12 (RCD3): Kappa single'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.850
_reflns_Friedel_fraction_full    0.896
_reflns_Friedel_fraction_max     0.896
_reflns_number_gt                4113
_reflns_number_total             6892
_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_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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         0.337
_refine_diff_density_min         -0.317
_refine_diff_density_rms         0.062
_refine_ls_abs_structure_details 
;
 Flack x determined using 1422 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.107(19)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     390
_refine_ls_number_reflns         6892
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1234
_refine_ls_R_factor_gt           0.0540
_refine_ls_restrained_S_all      1.007
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0403P)²+0.6865P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0873
_refine_ls_wR_factor_ref         0.1043
_refine_special_details          
'The asymmetric unit contains one neutral [Fe(L)2(NCS)2] complex. All non-hydrogen atoms have been refined anisotropically and all hydrogen atoms have been placed on calculated positions using the appropriate AFIX command. The Level B alert (PLAT987_ALERT_1_B The Flack x is >> 0 - Do a BASF/TWIN Refinement) in the cif check has been address and no twin law or BASF command was found to be appropriate for the final structure.'
_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:
 C12(H12A,H12B), C13(H13A,H13B), C27(H27A,H27B), C28(H28A,H28B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10), C16(H16),
 C17(H17), C18(H18), C19(H19), C22(H22), C23(H23), C24(H24), C25(H25)
2.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C29(H29A,H29B,H29C)
;
_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 0.38041(4) 0.50005(13) 0.29802(7) 0.02487(17) Uani 1 1 d . . . . .
S1 S 0.47593(13) 0.3139(3) 0.49067(10) 0.0666(7) Uani 1 1 d . . . . .
S2 S 0.28954(12) 0.6585(3) 0.09927(10) 0.0557(6) Uani 1 1 d . . . . .
O1 O 0.6303(3) 0.6425(6) 0.3654(2) 0.0444(12) Uani 1 1 d . . . . .
O2 O 0.1267(3) 0.3650(5) 0.2412(2) 0.0457(12) Uani 1 1 d . . . . .
N1 N 0.3794(3) 0.7273(7) 0.3430(3) 0.0266(16) Uani 1 1 d . . . . .
N2 N 0.4805(3) 0.5984(6) 0.2467(3) 0.0271(13) Uani 1 1 d . . . . .
N3 N 0.4575(3) 0.4108(6) 0.3681(3) 0.0307(14) Uani 1 1 d . . . . .
N4 N 0.2839(3) 0.4052(6) 0.3532(3) 0.0264(13) Uani 1 1 d . . . . .
N5 N 0.3786(3) 0.2703(6) 0.2546(3) 0.0237(16) Uani 1 1 d . . . . .
N6 N 0.3080(3) 0.5830(6) 0.2250(3) 0.0336(15) Uani 1 1 d . . . . .
N7 N 0.5154(3) 0.7412(6) 0.3361(3) 0.0264(15) Uani 1 1 d . . . . .
N8 N 0.2428(3) 0.2635(6) 0.2647(3) 0.0269(15) Uani 1 1 d . . . . .
C1 C 0.3118(4) 0.7931(8) 0.3576(3) 0.0283(17) Uani 1 1 d . . . . .
H1 H 0.265789 0.736531 0.349190 0.034 Uiso 1 1 calc R . . . .
C2 C 0.3050(4) 0.9373(8) 0.3841(4) 0.0316(17) Uani 1 1 d . . . . .
H2 H 0.256071 0.975478 0.397052 0.038 Uiso 1 1 calc R . . . .
C3 C 0.3706(4) 1.0262(9) 0.3915(4) 0.036(2) Uani 1 1 d . . . . .
H3 H 0.367727 1.128187 0.408313 0.043 Uiso 1 1 calc R . . . .
C4 C 0.4404(4) 0.9632(8) 0.3739(4) 0.0305(17) Uani 1 1 d . . . . .
H4 H 0.486346 1.022974 0.376924 0.037 Uiso 1 1 calc R . . . .
C5 C 0.4432(4) 0.8122(7) 0.3516(3) 0.0251(16) Uani 1 1 d . . . . .
C6 C 0.5296(4) 0.6961(8) 0.2734(3) 0.0289(16) Uani 1 1 d . . . . .
C7 C 0.5938(4) 0.7539(8) 0.2415(4) 0.040(2) Uani 1 1 d . . . . .
H7 H 0.628458 0.823381 0.261698 0.048 Uiso 1 1 calc R . . . .
C8 C 0.6058(4) 0.7091(9) 0.1812(4) 0.047(2) Uani 1 1 d . . . . .
H8 H 0.649726 0.746238 0.158988 0.057 Uiso 1 1 calc R . . . .
C9 C 0.5548(4) 0.6102(9) 0.1519(3) 0.0444(19) Uani 1 1 d . . . . .
H9 H 0.562514 0.577935 0.109656 0.053 Uiso 1 1 calc R . . . .
C10 C 0.4919(4) 0.5596(8) 0.1863(3) 0.0396(18) Uani 1 1 d . . . . .
H10 H 0.455161 0.494456 0.166211 0.048 Uiso 1 1 calc R . . . .
C11 C 0.5706(4) 0.7064(8) 0.3813(4) 0.0356(17) Uani 1 1 d . . . . .
C12 C 0.5529(4) 0.7447(9) 0.4489(4) 0.041(2) Uani 1 1 d . . . . .
H12A H 0.545944 0.858314 0.452852 0.049 Uiso 1 1 calc R . . . .
H12B H 0.503560 0.694643 0.460724 0.049 Uiso 1 1 calc R . . . .
C13 C 0.6134(4) 0.6945(12) 0.4932(4) 0.061(2) Uani 1 1 d . . . . .
H13A H 0.663664 0.739398 0.480420 0.073 Uiso 1 1 calc R . . . .
H13B H 0.618130 0.580039 0.491943 0.073 Uiso 1 1 calc R . . . .
C14 C 0.5941(6) 0.7466(13) 0.5610(5) 0.077(3) Uani 1 1 d . . . . .
H14A H 0.596205 0.860051 0.563586 0.115 Uiso 1 1 calc GR . . . .
H14B H 0.631788 0.701816 0.590282 0.115 Uiso 1 1 calc GR . . . .
H14C H 0.542158 0.710902 0.572213 0.115 Uiso 1 1 calc GR . . . .
C15 C 0.4640(4) 0.3765(9) 0.4168(5) 0.042(2) Uani 1 1 d . . . . .
C16 C 0.2765(4) 0.4386(8) 0.4140(3) 0.0358(18) Uani 1 1 d . . . . .
H16 H 0.312979 0.507811 0.432111 0.043 Uiso 1 1 calc R . . . .
C17 C 0.2197(4) 0.3797(9) 0.4524(3) 0.048(2) Uani 1 1 d . . . . .
H17 H 0.217454 0.406008 0.495712 0.057 Uiso 1 1 calc R . . . .
C18 C 0.1658(5) 0.2810(9) 0.4257(4) 0.049(2) Uani 1 1 d . . . . .
H18 H 0.124716 0.240174 0.450320 0.059 Uiso 1 1 calc R . . . .
C19 C 0.1724(4) 0.2429(7) 0.3633(4) 0.041(2) Uani 1 1 d . . . . .
H19 H 0.136330 0.174650 0.344138 0.049 Uiso 1 1 calc R . . . .
C20 C 0.2325(4) 0.3054(8) 0.3287(4) 0.0301(16) Uani 1 1 d . . . . .
C21 C 0.3134(4) 0.1880(8) 0.2465(3) 0.0273(16) Uani 1 1 d . . . . .
C22 C 0.3127(4) 0.0377(8) 0.2233(4) 0.0327(18) Uani 1 1 d . . . . .
H22 H 0.265768 -0.018932 0.220080 0.039 Uiso 1 1 calc R . . . .
C23 C 0.3812(4) -0.0267(8) 0.2051(4) 0.035(2) Uani 1 1 d . . . . .
H23 H 0.382061 -0.127478 0.186959 0.042 Uiso 1 1 calc R . . . .
C24 C 0.4494(4) 0.0550(9) 0.2131(4) 0.0347(19) Uani 1 1 d . . . . .
H24 H 0.497598 0.011379 0.201104 0.042 Uiso 1 1 calc R . . . .
C25 C 0.4455(4) 0.2000(8) 0.2389(3) 0.0294(17) Uani 1 1 d . . . . .
H25 H 0.492390 0.254338 0.246092 0.035 Uiso 1 1 calc R . . . .
C26 C 0.1842(4) 0.2999(8) 0.2222(4) 0.0334(17) Uani 1 1 d . . . . .
C27 C 0.1971(4) 0.2595(9) 0.1550(4) 0.042(2) Uani 1 1 d . . . . .
H27A H 0.198050 0.145170 0.150574 0.050 Uiso 1 1 calc R . . . .
H27B H 0.248049 0.299810 0.141654 0.050 Uiso 1 1 calc R . . . .
C28 C 0.1348(4) 0.3256(9) 0.1121(3) 0.050(2) Uani 1 1 d . . . . .
H28A H 0.083645 0.286237 0.125382 0.060 Uiso 1 1 calc R . . . .
H28B H 0.134245 0.440169 0.115705 0.060 Uiso 1 1 calc R . . . .
C29 C 0.1499(6) 0.2797(15) 0.0443(5) 0.086(4) Uani 1 1 d . . . . .
H29A H 0.107969 0.318416 0.017627 0.129 Uiso 1 1 calc GR . . . .
H29B H 0.152502 0.166348 0.041117 0.129 Uiso 1 1 calc GR . . . .
H29C H 0.199032 0.324603 0.030359 0.129 Uiso 1 1 calc GR . . . .
C30 C 0.3000(4) 0.6134(8) 0.1728(4) 0.0325(17) 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 N1 2.179(7) . ?
Fe1 N2 2.216(5) . ?
Fe1 N3 2.144(7) . ?
Fe1 N4 2.199(5) . ?
Fe1 N5 2.185(6) . ?
Fe1 N6 2.119(6) . ?
S1 C15 1.673(10) . ?
S2 C30 1.621(8) . ?
O1 C11 1.218(8) . ?
O2 C26 1.212(8) . ?
N1 C1 1.338(8) . ?
N1 C5 1.338(8) . ?
N2 C6 1.324(8) . ?
N2 C10 1.342(9) . ?
N3 C15 1.082(9) . ?
N4 C16 1.330(8) . ?
N4 C20 1.343(8) . ?
N5 C21 1.344(8) . ?
N5 C25 1.349(8) . ?
N6 C30 1.150(9) . ?
N7 C5 1.428(8) . ?
N7 C6 1.411(9) . ?
N7 C11 1.389(9) . ?
N8 C20 1.419(9) . ?
N8 C21 1.438(9) . ?
N8 C26 1.393(9) . ?
C1 H1 0.9500 . ?
C1 C2 1.370(10) . ?
C2 H2 0.9500 . ?
C2 C3 1.379(10) . ?
C3 H3 0.9500 . ?
C3 C4 1.376(10) . ?
C4 H4 0.9500 . ?
C4 C5 1.386(10) . ?
C6 C7 1.393(10) . ?
C7 H7 0.9500 . ?
C7 C8 1.356(11) . ?
C8 H8 0.9500 . ?
C8 C9 1.377(10) . ?
C9 H9 0.9500 . ?
C9 C10 1.381(10) . ?
C10 H10 0.9500 . ?
C11 C12 1.506(10) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.474(10) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.546(13) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C16 H16 0.9500 . ?
C16 C17 1.376(10) . ?
C17 H17 0.9500 . ?
C17 C18 1.384(11) . ?
C18 H18 0.9500 . ?
C18 C19 1.372(12) . ?
C19 H19 0.9500 . ?
C19 C20 1.383(10) . ?
C21 C22 1.386(10) . ?
C22 H22 0.9500 . ?
C22 C23 1.365(9) . ?
C23 H23 0.9500 . ?
C23 C24 1.386(9) . ?
C24 H24 0.9500 . ?
C24 C25 1.366(10) . ?
C25 H25 0.9500 . ?
C26 C27 1.488(11) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.522(10) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.518(12) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 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
N1 Fe1 N2 83.0(2) . . ?
N1 Fe1 N4 95.4(2) . . ?
N1 Fe1 N5 178.3(3) . . ?
N3 Fe1 N1 91.3(2) . . ?
N3 Fe1 N2 89.6(2) . . ?
N3 Fe1 N4 88.2(2) . . ?
N3 Fe1 N5 88.7(2) . . ?
N4 Fe1 N2 177.2(2) . . ?
N5 Fe1 N2 98.6(2) . . ?
N5 Fe1 N4 83.0(2) . . ?
N6 Fe1 N1 90.8(2) . . ?
N6 Fe1 N2 88.5(2) . . ?
N6 Fe1 N3 177.0(3) . . ?
N6 Fe1 N4 93.8(2) . . ?
N6 Fe1 N5 89.3(2) . . ?
C1 N1 Fe1 119.3(5) . . ?
C5 N1 Fe1 123.0(4) . . ?
C5 N1 C1 117.3(7) . . ?
C6 N2 Fe1 122.3(5) . . ?
C6 N2 C10 118.3(6) . . ?
C10 N2 Fe1 119.5(5) . . ?
C15 N3 Fe1 145.9(6) . . ?
C16 N4 Fe1 120.8(5) . . ?
C16 N4 C20 116.9(6) . . ?
C20 N4 Fe1 122.3(5) . . ?
C21 N5 Fe1 123.0(4) . . ?
C21 N5 C25 116.9(7) . . ?
C25 N5 Fe1 119.9(5) . . ?
C30 N6 Fe1 148.8(6) . . ?
C6 N7 C5 119.3(6) . . ?
C11 N7 C5 122.3(6) . . ?
C11 N7 C6 118.3(5) . . ?
C20 N8 C21 118.6(6) . . ?
C26 N8 C20 118.2(6) . . ?
C26 N8 C21 123.1(6) . . ?
N1 C1 H1 118.2 . . ?
N1 C1 C2 123.7(7) . . ?
C2 C1 H1 118.2 . . ?
C1 C2 H2 120.6 . . ?
C1 C2 C3 118.8(7) . . ?
C3 C2 H2 120.6 . . ?
C2 C3 H3 120.9 . . ?
C4 C3 C2 118.2(7) . . ?
C4 C3 H3 120.9 . . ?
C3 C4 H4 120.2 . . ?
C3 C4 C5 119.7(7) . . ?
C5 C4 H4 120.2 . . ?
N1 C5 N7 117.1(6) . . ?
N1 C5 C4 122.1(6) . . ?
C4 C5 N7 120.8(6) . . ?
N2 C6 N7 117.9(6) . . ?
N2 C6 C7 122.1(7) . . ?
C7 C6 N7 120.0(7) . . ?
C6 C7 H7 120.6 . . ?
C8 C7 C6 118.7(7) . . ?
C8 C7 H7 120.6 . . ?
C7 C8 H8 119.8 . . ?
C7 C8 C9 120.4(7) . . ?
C9 C8 H8 119.8 . . ?
C8 C9 H9 121.2 . . ?
C8 C9 C10 117.5(7) . . ?
C10 C9 H9 121.2 . . ?
N2 C10 C9 123.0(7) . . ?
N2 C10 H10 118.5 . . ?
C9 C10 H10 118.5 . . ?
O1 C11 N7 119.4(7) . . ?
O1 C11 C12 122.4(6) . . ?
N7 C11 C12 118.2(6) . . ?
C11 C12 H12A 108.8 . . ?
C11 C12 H12B 108.8 . . ?
H12A C12 H12B 107.7 . . ?
C13 C12 C11 113.7(6) . . ?
C13 C12 H12A 108.8 . . ?
C13 C12 H12B 108.8 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 C14 110.9(7) . . ?
H13A C13 H13B 108.0 . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N3 C15 S1 176.8(8) . . ?
N4 C16 H16 117.8 . . ?
N4 C16 C17 124.4(7) . . ?
C17 C16 H16 117.8 . . ?
C16 C17 H17 121.1 . . ?
C16 C17 C18 117.8(7) . . ?
C18 C17 H17 121.1 . . ?
C17 C18 H18 120.5 . . ?
C19 C18 C17 119.1(7) . . ?
C19 C18 H18 120.5 . . ?
C18 C19 H19 120.5 . . ?
C18 C19 C20 119.0(8) . . ?
C20 C19 H19 120.5 . . ?
N4 C20 N8 116.9(6) . . ?
N4 C20 C19 122.8(7) . . ?
C19 C20 N8 120.3(7) . . ?
N5 C21 N8 116.2(6) . . ?
N5 C21 C22 123.1(6) . . ?
C22 C21 N8 120.7(6) . . ?
C21 C22 H22 120.9 . . ?
C23 C22 C21 118.3(7) . . ?
C23 C22 H22 120.9 . . ?
C22 C23 H23 120.1 . . ?
C22 C23 C24 119.9(7) . . ?
C24 C23 H23 120.1 . . ?
C23 C24 H24 120.9 . . ?
C25 C24 C23 118.2(7) . . ?
C25 C24 H24 120.9 . . ?
N5 C25 C24 123.6(7) . . ?
N5 C25 H25 118.2 . . ?
C24 C25 H25 118.2 . . ?
O2 C26 N8 119.1(7) . . ?
O2 C26 C27 123.5(7) . . ?
N8 C26 C27 117.4(6) . . ?
C26 C27 H27A 109.1 . . ?
C26 C27 H27B 109.1 . . ?
C26 C27 C28 112.4(7) . . ?
H27A C27 H27B 107.9 . . ?
C28 C27 H27A 109.1 . . ?
C28 C27 H27B 109.1 . . ?
C27 C28 H28A 109.6 . . ?
C27 C28 H28B 109.6 . . ?
H28A C28 H28B 108.1 . . ?
C29 C28 C27 110.5(7) . . ?
C29 C28 H28A 109.6 . . ?
C29 C28 H28B 109.6 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N6 C30 S2 179.1(7) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N1 C1 C2 -177.9(6) . . . . ?
Fe1 N1 C5 N7 -6.5(9) . . . . ?
Fe1 N1 C5 C4 172.7(5) . . . . ?
Fe1 N2 C6 N7 -1.9(8) . . . . ?
Fe1 N2 C6 C7 178.0(5) . . . . ?
Fe1 N2 C10 C9 -176.9(5) . . . . ?
Fe1 N4 C16 C17 -177.5(5) . . . . ?
Fe1 N4 C20 N8 -0.3(8) . . . . ?
Fe1 N4 C20 C19 178.8(5) . . . . ?
Fe1 N5 C21 N8 3.6(9) . . . . ?
Fe1 N5 C21 C22 -175.1(6) . . . . ?
Fe1 N5 C25 C24 178.2(6) . . . . ?
O1 C11 C12 C13 -1.3(11) . . . . ?
O2 C26 C27 C28 6.8(10) . . . . ?
N1 C1 C2 C3 5.6(12) . . . . ?
N2 C6 C7 C8 0.4(10) . . . . ?
N4 C16 C17 C18 -1.1(11) . . . . ?
N5 C21 C22 C23 -3.2(11) . . . . ?
N7 C6 C7 C8 -179.7(6) . . . . ?
N7 C11 C12 C13 176.5(7) . . . . ?
N8 C21 C22 C23 178.2(7) . . . . ?
N8 C26 C27 C28 -171.6(6) . . . . ?
C1 N1 C5 N7 179.8(6) . . . . ?
C1 N1 C5 C4 -1.0(11) . . . . ?
C1 C2 C3 C4 -2.2(12) . . . . ?
C2 C3 C4 C5 -2.4(12) . . . . ?
C3 C4 C5 N1 4.1(11) . . . . ?
C3 C4 C5 N7 -176.7(7) . . . . ?
C5 N1 C1 C2 -3.9(11) . . . . ?
C5 N7 C6 N2 -57.1(8) . . . . ?
C5 N7 C6 C7 123.0(7) . . . . ?
C5 N7 C11 O1 178.2(6) . . . . ?
C5 N7 C11 C12 0.3(9) . . . . ?
C6 N2 C10 C9 3.7(10) . . . . ?
C6 N7 C5 N1 62.4(8) . . . . ?
C6 N7 C5 C4 -116.8(7) . . . . ?
C6 N7 C11 O1 2.0(9) . . . . ?
C6 N7 C11 C12 -175.8(6) . . . . ?
C6 C7 C8 C9 0.9(11) . . . . ?
C7 C8 C9 C10 0.0(11) . . . . ?
C8 C9 C10 N2 -2.3(11) . . . . ?
C10 N2 C6 N7 177.5(6) . . . . ?
C10 N2 C6 C7 -2.7(9) . . . . ?
C11 N7 C5 N1 -113.7(7) . . . . ?
C11 N7 C5 C4 67.1(8) . . . . ?
C11 N7 C6 N2 119.2(7) . . . . ?
C11 N7 C6 C7 -60.7(8) . . . . ?
C11 C12 C13 C14 176.4(8) . . . . ?
C16 N4 C20 N8 -176.9(6) . . . . ?
C16 N4 C20 C19 2.3(10) . . . . ?
C16 C17 C18 C19 1.8(11) . . . . ?
C17 C18 C19 C20 -0.5(11) . . . . ?
C18 C19 C20 N4 -1.6(11) . . . . ?
C18 C19 C20 N8 177.5(6) . . . . ?
C20 N4 C16 C17 -0.9(10) . . . . ?
C20 N8 C21 N5 -62.5(8) . . . . ?
C20 N8 C21 C22 116.2(8) . . . . ?
C20 N8 C26 O2 -0.4(9) . . . . ?
C20 N8 C26 C27 178.1(6) . . . . ?
C21 N5 C25 C24 2.8(11) . . . . ?
C21 N8 C20 N4 60.4(8) . . . . ?
C21 N8 C20 C19 -118.7(7) . . . . ?
C21 N8 C26 O2 -179.3(6) . . . . ?
C21 N8 C26 C27 -0.8(9) . . . . ?
C21 C22 C23 C24 3.3(12) . . . . ?
C22 C23 C24 C25 -0.6(13) . . . . ?
C23 C24 C25 N5 -2.6(12) . . . . ?
C25 N5 C21 N8 178.8(6) . . . . ?
C25 N5 C21 C22 0.2(11) . . . . ?
C26 N8 C20 N4 -118.6(7) . . . . ?
C26 N8 C20 C19 62.3(8) . . . . ?
C26 N8 C21 N5 116.5(7) . . . . ?
C26 N8 C21 C22 -64.9(9) . . . . ?
C26 C27 C28 C29 -179.3(7) . . . . ?

_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_1c10140k
_audit_block_doi                 10.5517/ccdc.csd.cc23clps
_database_code_depnum_ccdc_archive 'CCDC 1947565'
loop_
_citation_id
_citation_doi
_citation_year
1 10.26434/chemrxiv.9641990.v1 2019
loop_
_audit_author_name
_audit_author_address
'Ian Gass'
;University of Brighton
United Kingdom
;
_audit_update_record             
;
2019-11-07 deposited with the CCDC.	2019-11-11 downloaded from the CCDC.
;
_audit_creation_date             2019-10-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H54 Fe N8 O2 S2'
_chemical_formula_sum            'C42 H54 Fe N8 O2 S2'
_chemical_formula_weight         822.90
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   16.0010(4)
_cell_length_b                   8.5341(2)
_cell_length_c                   17.4294(5)
_cell_angle_alpha                90
_cell_angle_beta                 115.398(3)
_cell_angle_gamma                90
_cell_volume                     2150.02(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    20849
_cell_measurement_temperature    140
_cell_measurement_theta_max      31.9230
_cell_measurement_theta_min      2.3570
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.492
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.588
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.47a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.448
_oxdiff_exptl_absorpt_empirical_full_max 3.518
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.165
_exptl_crystal_size_mid          0.102
_exptl_crystal_size_min          0.04
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 1 1 0.0450
-2 -1 -1 0.0450
0 -2 1 0.0600
0 2 -1 0.0600
-1 -3 -9 0.0200
1 3 9 0.0200
5 5 -1 0.0500
-5 -5 1 0.0500
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.9986 0.9984 0.9982 0.0020 -0.0269 -0.0774
-1.9986 -0.9984 -0.9982 -0.0020 0.0269 0.0774
0.0007 -2.0013 0.9964 -0.0498 -0.0764 0.0317
-0.0007 2.0013 -0.9964 0.0498 0.0764 -0.0317
-1.0009 -2.9903 -9.0030 -0.2187 0.1803 0.0051
1.0009 2.9903 9.0030 0.2187 -0.1803 -0.0051
4.9951 5.0001 -0.9999 0.0314 0.0889 -0.2501
-4.9951 -5.0001 0.9999 -0.0314 -0.0889 0.2501
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0472
_diffrn_reflns_av_unetI/netI     0.0268
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            44989
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         2.356
_diffrn_ambient_temperature      140
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'XtaLAB AFC12 (RCD3): Kappa single'
_diffrn_measurement_method       'w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4517
_reflns_number_total             4937
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.47a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.47a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.47a (Rigaku OD, 2019)'
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.327
_refine_diff_density_min         -0.235
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     251
_refine_ls_number_reflns         4937
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0332
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0266P)²+1.2394P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0745
_refine_ls_wR_factor_ref         0.0768
_refine_special_details          
'The asymmetric unit contains one half of the neutral complex [Fe(L)2(NCS)2] and an inversion centre lies on the central Fe atom. All non-hydrogen atoms were refined anisotropically and all hydrogen atoms were placed in calculated positions using the appropriate AFIX command.'
_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:
 C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,
 H16B), C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10)
2.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C)
;
_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 0.000000 0.000000 0.000000 0.01481(7) Uani 1 2 d S T P . .
S1 S 0.28947(3) -0.18203(5) 0.20685(3) 0.03154(10) Uani 1 1 d . . . . .
O1 O 0.10575(8) 0.14309(13) 0.28744(7) 0.0309(2) Uani 1 1 d . . . . .
N1 N -0.07477(8) 0.10462(13) 0.06895(7) 0.0186(2) Uani 1 1 d . . . . .
N2 N 0.06867(8) 0.22776(12) 0.02355(7) 0.0167(2) Uani 1 1 d . . . . .
N3 N 0.10609(8) -0.08733(13) 0.11374(7) 0.0221(2) Uani 1 1 d . . . . .
N4 N 0.06013(8) 0.24384(13) 0.15566(7) 0.0176(2) Uani 1 1 d . . . . .
C1 C -0.16539(10) 0.07289(17) 0.04445(9) 0.0240(3) Uani 1 1 d . . . . .
H1 H -0.196367 0.007626 -0.003660 0.029 Uiso 1 1 calc R . . . .
C2 C -0.21469(11) 0.13126(19) 0.08633(11) 0.0314(3) Uani 1 1 d . . . . .
H2 H -0.278211 0.105822 0.067700 0.038 Uiso 1 1 calc R . . . .
C3 C -0.17011(12) 0.22773(19) 0.15612(11) 0.0322(3) Uani 1 1 d . . . . .
H3 H -0.202388 0.267756 0.186658 0.039 Uiso 1 1 calc R . . . .
C4 C -0.07828(11) 0.26488(17) 0.18065(9) 0.0257(3) Uani 1 1 d . . . . .
H4 H -0.046324 0.331874 0.227767 0.031 Uiso 1 1 calc R . . . .
C5 C -0.03371(9) 0.20167(15) 0.13458(8) 0.0183(3) Uani 1 1 d . . . . .
C6 C 0.08166(9) 0.31489(15) 0.09159(8) 0.0156(2) Uani 1 1 d . . . . .
C7 C 0.11329(9) 0.46812(15) 0.10131(8) 0.0188(3) Uani 1 1 d . . . . .
H7 H 0.117890 0.529052 0.148575 0.023 Uiso 1 1 calc R . . . .
C8 C 0.13807(10) 0.53058(15) 0.04053(9) 0.0212(3) Uani 1 1 d . . . . .
H8 H 0.162692 0.633562 0.046854 0.025 Uiso 1 1 calc R . . . .
C9 C 0.12640(9) 0.44061(16) -0.02959(8) 0.0201(3) Uani 1 1 d . . . . .
H9 H 0.143496 0.480050 -0.071817 0.024 Uiso 1 1 calc R . . . .
C10 C 0.08940(9) 0.29260(15) -0.03658(8) 0.0184(3) Uani 1 1 d . . . . .
H10 H 0.077954 0.233403 -0.086256 0.022 Uiso 1 1 calc R . . . .
C11 C 0.12797(10) 0.20636(16) 0.23638(8) 0.0217(3) Uani 1 1 d . . . . .
C12 C 0.22647(10) 0.24611(18) 0.25506(9) 0.0254(3) Uani 1 1 d . . . . .
H12A H 0.231654 0.360682 0.249320 0.031 Uiso 1 1 calc R . . . .
H12B H 0.242846 0.194214 0.212552 0.031 Uiso 1 1 calc R . . . .
C13 C 0.29504(11) 0.19573(19) 0.34370(10) 0.0304(3) Uani 1 1 d . . . . .
H13A H 0.291158 0.080773 0.349055 0.036 Uiso 1 1 calc R . . . .
H13B H 0.277961 0.245639 0.386254 0.036 Uiso 1 1 calc R . . . .
C14 C 0.39447(11) 0.2404(2) 0.36253(10) 0.0337(4) Uani 1 1 d . . . . .
H14A H 0.436429 0.196323 0.418426 0.040 Uiso 1 1 calc R . . . .
H14B H 0.410680 0.191627 0.319151 0.040 Uiso 1 1 calc R . . . .
C15 C 0.41115(11) 0.4159(2) 0.36357(11) 0.0335(4) Uani 1 1 d . . . . .
H15A H 0.370397 0.459261 0.307099 0.040 Uiso 1 1 calc R . . . .
H15B H 0.393012 0.464881 0.405672 0.040 Uiso 1 1 calc R . . . .
C16 C 0.51032(11) 0.4620(2) 0.38472(11) 0.0379(4) Uani 1 1 d . . . . .
H16A H 0.531288 0.404405 0.346825 0.046 Uiso 1 1 calc R . . . .
H16B H 0.550526 0.430634 0.443904 0.046 Uiso 1 1 calc R . . . .
C17 C 0.52091(12) 0.6373(2) 0.37500(13) 0.0429(4) Uani 1 1 d . . . . .
H17A H 0.479407 0.668217 0.316084 0.051 Uiso 1 1 calc R . . . .
H17B H 0.500363 0.694018 0.413448 0.051 Uiso 1 1 calc R . . . .
C18 C 0.61857(12) 0.6889(3) 0.39408(13) 0.0461(5) Uani 1 1 d . . . . .
H18A H 0.643065 0.620210 0.362721 0.055 Uiso 1 1 calc R . . . .
H18B H 0.658102 0.674606 0.455498 0.055 Uiso 1 1 calc R . . . .
C19 C 0.62576(15) 0.8586(3) 0.37057(13) 0.0557(6) Uani 1 1 d . . . . .
H19A H 0.688319 0.876122 0.373737 0.067 Uiso 1 1 calc R . . . .
H19B H 0.580548 0.876039 0.310962 0.067 Uiso 1 1 calc R . . . .
C20 C 0.60865(17) 0.9782(3) 0.42607(18) 0.0611(6) Uani 1 1 d . . . . .
H20A H 0.615502 1.083817 0.407504 0.092 Uiso 1 1 calc GR . . . .
H20B H 0.653500 0.963057 0.485245 0.092 Uiso 1 1 calc GR . . . .
H20C H 0.545824 0.965184 0.421509 0.092 Uiso 1 1 calc GR . . . .
C21 C 0.18277(10) -0.12592(15) 0.15309(8) 0.0201(3) 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 N1 2.2150(11) . ?
Fe1 N1 2.2149(11) 3 ?
Fe1 N2 2.1834(11) 3 ?
Fe1 N2 2.1834(11) . ?
Fe1 N3 2.1167(12) 3 ?
Fe1 N3 2.1167(12) . ?
S1 C21 1.6277(15) . ?
O1 C11 1.2172(17) . ?
N1 C1 1.3517(18) . ?
N1 C5 1.3347(17) . ?
N2 C6 1.3383(16) . ?
N2 C10 1.3463(16) . ?
N3 C21 1.1673(18) . ?
N4 C5 1.4304(17) . ?
N4 C6 1.4363(16) . ?
N4 C11 1.3964(17) . ?
C1 H1 0.9500 . ?
C1 C2 1.377(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.386(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.380(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.3914(19) . ?
C6 C7 1.3862(18) . ?
C7 H7 0.9500 . ?
C7 C8 1.3871(19) . ?
C8 H8 0.9500 . ?
C8 C9 1.3865(19) . ?
C9 H9 0.9500 . ?
C9 C10 1.3780(19) . ?
C10 H10 0.9500 . ?
C11 C12 1.505(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.524(2) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.528(2) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.521(2) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.519(2) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.524(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.517(2) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.523(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.509(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 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
N1 Fe1 N1 180.0 3 . ?
N2 Fe1 N1 83.37(4) . . ?
N2 Fe1 N1 96.63(4) . 3 ?
N2 Fe1 N1 83.37(4) 3 3 ?
N2 Fe1 N1 96.63(4) 3 . ?
N2 Fe1 N2 180.0 . 3 ?
N3 Fe1 N1 87.90(4) . 3 ?
N3 Fe1 N1 92.10(4) . . ?
N3 Fe1 N1 92.10(4) 3 3 ?
N3 Fe1 N1 87.90(4) 3 . ?
N3 Fe1 N2 90.04(4) . . ?
N3 Fe1 N2 89.97(4) . 3 ?
N3 Fe1 N2 89.97(4) 3 . ?
N3 Fe1 N2 90.03(4) 3 3 ?
N3 Fe1 N3 180.0 3 . ?
C1 N1 Fe1 120.24(9) . . ?
C5 N1 Fe1 122.22(9) . . ?
C5 N1 C1 117.53(12) . . ?
C6 N2 Fe1 122.38(8) . . ?
C6 N2 C10 117.71(11) . . ?
C10 N2 Fe1 119.45(8) . . ?
C21 N3 Fe1 150.26(11) . . ?
C5 N4 C6 118.81(10) . . ?
C11 N4 C5 118.55(11) . . ?
C11 N4 C6 122.55(11) . . ?
N1 C1 H1 118.6 . . ?
N1 C1 C2 122.73(14) . . ?
C2 C1 H1 118.6 . . ?
C1 C2 H2 120.5 . . ?
C1 C2 C3 118.92(14) . . ?
C3 C2 H2 120.5 . . ?
C2 C3 H3 120.4 . . ?
C4 C3 C2 119.16(14) . . ?
C4 C3 H3 120.4 . . ?
C3 C4 H4 120.9 . . ?
C3 C4 C5 118.26(14) . . ?
C5 C4 H4 120.9 . . ?
N1 C5 N4 116.93(11) . . ?
N1 C5 C4 123.33(13) . . ?
C4 C5 N4 119.72(12) . . ?
N2 C6 N4 117.16(11) . . ?
N2 C6 C7 122.83(12) . . ?
C7 C6 N4 120.00(11) . . ?
C6 C7 H7 120.7 . . ?
C6 C7 C8 118.57(12) . . ?
C8 C7 H7 120.7 . . ?
C7 C8 H8 120.5 . . ?
C9 C8 C7 119.07(12) . . ?
C9 C8 H8 120.5 . . ?
C8 C9 H9 120.8 . . ?
C10 C9 C8 118.41(12) . . ?
C10 C9 H9 120.8 . . ?
N2 C10 C9 123.22(12) . . ?
N2 C10 H10 118.4 . . ?
C9 C10 H10 118.4 . . ?
O1 C11 N4 119.58(13) . . ?
O1 C11 C12 123.31(13) . . ?
N4 C11 C12 117.11(12) . . ?
C11 C12 H12A 109.0 . . ?
C11 C12 H12B 109.0 . . ?
C11 C12 C13 112.80(12) . . ?
H12A C12 H12B 107.8 . . ?
C13 C12 H12A 109.0 . . ?
C13 C12 H12B 109.0 . . ?
C12 C13 H13A 109.2 . . ?
C12 C13 H13B 109.2 . . ?
C12 C13 C14 112.21(13) . . ?
H13A C13 H13B 107.9 . . ?
C14 C13 H13A 109.2 . . ?
C14 C13 H13B 109.2 . . ?
C13 C14 H14A 108.7 . . ?
C13 C14 H14B 108.7 . . ?
H14A C14 H14B 107.6 . . ?
C15 C14 C13 114.16(13) . . ?
C15 C14 H14A 108.7 . . ?
C15 C14 H14B 108.7 . . ?
C14 C15 H15A 108.6 . . ?
C14 C15 H15B 108.6 . . ?
H15A C15 H15B 107.6 . . ?
C16 C15 C14 114.68(14) . . ?
C16 C15 H15A 108.6 . . ?
C16 C15 H15B 108.6 . . ?
C15 C16 H16A 109.1 . . ?
C15 C16 H16B 109.1 . . ?
C15 C16 C17 112.42(14) . . ?
H16A C16 H16B 107.9 . . ?
C17 C16 H16A 109.1 . . ?
C17 C16 H16B 109.1 . . ?
C16 C17 H17A 108.6 . . ?
C16 C17 H17B 108.6 . . ?
H17A C17 H17B 107.6 . . ?
C18 C17 C16 114.46(16) . . ?
C18 C17 H17A 108.6 . . ?
C18 C17 H17B 108.6 . . ?
C17 C18 H18A 108.8 . . ?
C17 C18 H18B 108.8 . . ?
C17 C18 C19 114.00(17) . . ?
H18A C18 H18B 107.6 . . ?
C19 C18 H18A 108.8 . . ?
C19 C18 H18B 108.8 . . ?
C18 C19 H19A 108.6 . . ?
C18 C19 H19B 108.6 . . ?
H19A C19 H19B 107.6 . . ?
C20 C19 C18 114.51(17) . . ?
C20 C19 H19A 108.6 . . ?
C20 C19 H19B 108.6 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N3 C21 S1 179.06(13) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N1 C1 C2 178.22(11) . . . . ?
Fe1 N1 C5 N4 3.84(15) . . . . ?
Fe1 N1 C5 C4 -177.85(10) . . . . ?
Fe1 N2 C6 N4 8.42(15) . . . . ?
Fe1 N2 C6 C7 -170.77(10) . . . . ?
Fe1 N2 C10 C9 175.05(10) . . . . ?
O1 C11 C12 C13 1.2(2) . . . . ?
N1 C1 C2 C3 0.6(2) . . . . ?
N2 C6 C7 C8 -4.2(2) . . . . ?
N4 C6 C7 C8 176.66(12) . . . . ?
N4 C11 C12 C13 -178.20(12) . . . . ?
C1 N1 C5 N4 -175.27(11) . . . . ?
C1 N1 C5 C4 3.05(19) . . . . ?
C1 C2 C3 C4 1.2(2) . . . . ?
C2 C3 C4 C5 -0.9(2) . . . . ?
C3 C4 C5 N1 -1.3(2) . . . . ?
C3 C4 C5 N4 176.93(13) . . . . ?
C5 N1 C1 C2 -2.7(2) . . . . ?
C5 N4 C6 N2 -64.61(15) . . . . ?
C5 N4 C6 C7 114.60(14) . . . . ?
C5 N4 C11 O1 -2.00(19) . . . . ?
C5 N4 C11 C12 177.39(12) . . . . ?
C6 N2 C10 C9 2.65(19) . . . . ?
C6 N4 C5 N1 56.73(16) . . . . ?
C6 N4 C5 C4 -121.65(14) . . . . ?
C6 N4 C11 O1 -178.38(12) . . . . ?
C6 N4 C11 C12 1.00(18) . . . . ?
C6 C7 C8 C9 2.9(2) . . . . ?
C7 C8 C9 C10 0.8(2) . . . . ?
C8 C9 C10 N2 -3.7(2) . . . . ?
C10 N2 C6 N4 -179.41(11) . . . . ?
C10 N2 C6 C7 1.40(19) . . . . ?
C11 N4 C5 N1 -119.79(13) . . . . ?
C11 N4 C5 C4 61.83(17) . . . . ?
C11 N4 C6 N2 111.76(14) . . . . ?
C11 N4 C6 C7 -69.02(17) . . . . ?
C11 C12 C13 C14 -178.62(13) . . . . ?
C12 C13 C14 C15 63.70(18) . . . . ?
C13 C14 C15 C16 178.32(14) . . . . ?
C14 C15 C16 C17 173.46(15) . . . . ?
C15 C16 C17 C18 -179.07(16) . . . . ?
C16 C17 C18 C19 170.61(16) . . . . ?
C17 C18 C19 C20 69.9(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
