# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2020

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

data_vk_mo55
_database_code_depnum_ccdc_archive 'CCDC 2000062'
loop_
_audit_author_name
_audit_author_address
'Koen Robeyns'
;UC Louvain
Belgium
;
_audit_update_record             
;
2020-04-29 deposited with the CCDC.	2020-07-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H32 Fe N6 O6 S2'
_chemical_formula_sum            'C32 H32 Fe N6 O6 S2'
_chemical_formula_weight         716.60

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   8.70221(16)
_cell_length_b                   16.0669(2)
_cell_length_c                   11.6137(2)
_cell_angle_alpha                90
_cell_angle_beta                 95.3729(18)
_cell_angle_gamma                90
_cell_volume                     1616.66(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4801
_cell_measurement_theta_min      3.0620
_cell_measurement_theta_max      25.4460

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_F_000             744
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    0.650
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.96761
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?




_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Rigaku UltraX 18 rotating anode'
_diffrn_radiation_monochromator  'Xenocs Fox3D mirror'
_diffrn_measurement_device_type  'MAR345 image plate'
_diffrn_measurement_method       '121 images, ΔΦ 1.2° '
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8510
_diffrn_reflns_av_unetI/netI     0.0323
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.067
_diffrn_reflns_theta_max         25.521
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.919
_diffrn_reflns_point_group_measured_fraction_full 0.930
_reflns_number_total             5551
_reflns_number_gt                5182
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.792
_reflns_Friedel_fraction_max     0.845
_reflns_Friedel_fraction_full    0.860

_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.
;

_computing_data_collection       MAR
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'MERCURY (Macrae et al., 2008)'
_computing_publication_material  
;

'MERCURY (Macrae et al., 2008), Platon (Spek, 2009)'



;





_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0510P)²+0.3685P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2115 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.018(9)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5551
_refine_ls_number_parameters     404
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0330
_refine_ls_wR_factor_ref         0.0897
_refine_ls_wR_factor_gt          0.0865
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.28402(5) 0.80355(3) 0.20422(4) 0.03076(14) Uani 1 1 d . . . . .
N2 N 0.3407(4) 0.9334(2) 0.2486(3) 0.0372(8) Uani 1 1 d . . . . .
C3 C 0.4068(5) 0.9858(3) 0.1783(4) 0.0437(10) Uani 1 1 d . . . . .
H3 H 0.4147 0.9693 0.1005 0.052 Uiso 1 1 calc R U . . .
C4 C 0.4635(6) 1.0622(3) 0.2135(5) 0.0568(13) Uani 1 1 d . . . . .
H4 H 0.5079 1.0985 0.1612 0.068 Uiso 1 1 calc R U . . .
C5 C 0.4540(7) 1.0845(3) 0.3272(5) 0.0663(15) Uani 1 1 d . . . . .
H5 H 0.4951 1.1364 0.3547 0.080 Uiso 1 1 calc R U . . .
C6 C 0.3861(7) 1.0329(3) 0.4003(5) 0.0564(13) Uani 1 1 d . . . . .
H6 H 0.3789 1.0479 0.4787 0.068 Uiso 1 1 calc R U . . .
C7 C 0.3277(5) 0.9576(3) 0.3568(4) 0.0389(9) Uani 1 1 d . . . . .
N8 N 0.2506(4) 0.9007(2) 0.4232(3) 0.0397(8) Uani 1 1 d . . . . .
N9 N 0.2248(4) 0.8213(2) 0.3800(3) 0.0370(8) Uani 1 1 d . . . . .
C10 C 0.1563(5) 0.7806(3) 0.4579(4) 0.0442(11) Uani 1 1 d . . . . .
C11 C 0.1338(7) 0.8313(3) 0.5525(4) 0.0569(13) Uani 1 1 d . . . . .
H11 H 0.0863 0.8157 0.6196 0.068 Uiso 1 1 calc R U . . .
C12 C 0.1932(6) 0.9077(4) 0.5299(4) 0.0565(13) Uani 1 1 d . . . . .
C13 C 0.1106(6) 0.6910(3) 0.4417(5) 0.0555(13) Uani 1 1 d . . . . .
H13A H 0.1990 0.6589 0.4198 0.083 Uiso 1 1 calc R U . . .
H13B H 0.0254 0.6866 0.3805 0.083 Uiso 1 1 calc R U . . .
H13C H 0.0776 0.6691 0.5142 0.083 Uiso 1 1 calc R U . . .
C14 C 0.1945(9) 0.9848(4) 0.6020(6) 0.085(2) Uani 1 1 d . . . . .
H14A H 0.2983 0.9935 0.6406 0.127 Uiso 1 1 calc R U . . .
H14B H 0.1207 0.9787 0.6602 0.127 Uiso 1 1 calc R U . . .
H14C H 0.1655 1.0327 0.5524 0.127 Uiso 1 1 calc R U . . .
S15 S 0.58537(13) 0.72647(7) 0.36358(10) 0.0439(3) Uani 1 1 d . . . . .
O16 O 0.5023(3) 0.7598(2) 0.2565(3) 0.0429(7) Uani 1 1 d . . . . .
O17 O 0.4877(5) 0.6750(2) 0.4272(3) 0.0623(10) Uani 1 1 d . . . . .
O18 O 0.7287(4) 0.6894(3) 0.3382(4) 0.0651(10) Uani 1 1 d . . . . .
C19 C 0.6341(4) 0.81457(17) 0.4495(2) 0.0438(10) Uani 1 1 d G . . . .
C20 C 0.5697(4) 0.8281(2) 0.5529(3) 0.0515(12) Uani 1 1 d G . . . .
H20 H 0.4997 0.7887 0.5796 0.062 Uiso 1 1 calc R U . . .
C21 C 0.6075(4) 0.8993(2) 0.6174(2) 0.0628(14) Uani 1 1 d G . . . .
H21 H 0.5634 0.9085 0.6881 0.075 Uiso 1 1 calc R U . . .
C22 C 0.7098(5) 0.95697(19) 0.5785(3) 0.0706(16) Uani 1 1 d G . . . .
H22 H 0.7357 1.0056 0.6226 0.085 Uiso 1 1 calc R U . . .
C23 C 0.7743(4) 0.9435(2) 0.4750(3) 0.0762(18) Uani 1 1 d G . . . .
H23 H 0.8443 0.9829 0.4484 0.091 Uiso 1 1 calc R U . . .
C24 C 0.7365(4) 0.8723(2) 0.4105(2) 0.0618(14) Uani 1 1 d G . . . .
H24 H 0.7805 0.8630 0.3398 0.074 Uiso 1 1 calc R U . . .
N32 N 0.0397(4) 0.8341(2) 0.1502(3) 0.0374(8) Uani 1 1 d . . . . .
C33 C -0.0164(6) 0.9124(3) 0.1439(4) 0.0461(11) Uani 1 1 d . . . . .
H33 H 0.0529 0.9570 0.1629 0.055 Uiso 1 1 calc R U . . .
C34 C -0.1671(6) 0.9307(3) 0.1119(5) 0.0547(12) Uani 1 1 d . . . . .
H34 H -0.2022 0.9867 0.1076 0.066 Uiso 1 1 calc R U . . .
C35 C -0.2663(6) 0.8660(4) 0.0860(5) 0.0594(14) Uani 1 1 d . . . . .
H35 H -0.3720 0.8767 0.0630 0.071 Uiso 1 1 calc R U . . .
C36 C -0.2136(5) 0.7859(3) 0.0931(5) 0.0518(13) Uani 1 1 d . . . . .
H36 H -0.2824 0.7406 0.0771 0.062 Uiso 1 1 calc R U . . .
C37 C -0.0567(5) 0.7719(3) 0.1244(4) 0.0381(9) Uani 1 1 d . . . . .
N38 N 0.0106(4) 0.6929(2) 0.1303(3) 0.0392(9) Uani 1 1 d . . . . .
N39 N 0.1700(4) 0.6887(2) 0.1479(3) 0.0378(8) Uani 1 1 d . . . . .
C40 C 0.2064(5) 0.6096(3) 0.1402(4) 0.0436(10) Uani 1 1 d . . . . .
C41 C 0.0726(6) 0.5625(3) 0.1187(4) 0.0508(12) Uani 1 1 d . . . . .
H41 H 0.0682 0.5037 0.1100 0.061 Uiso 1 1 calc R U . . .
C42 C -0.0495(5) 0.6143(3) 0.1122(4) 0.0468(11) Uani 1 1 d . . . . .
C43 C 0.3714(6) 0.5822(3) 0.1492(5) 0.0579(13) Uani 1 1 d . . . . .
H43A H 0.4303 0.6188 0.1022 0.087 Uiso 1 1 calc R U . . .
H43B H 0.3773 0.5248 0.1213 0.087 Uiso 1 1 calc R U . . .
H43C H 0.4146 0.5850 0.2301 0.087 Uiso 1 1 calc R U . . .
C44 C -0.2181(6) 0.5933(4) 0.0911(6) 0.0648(15) Uani 1 1 d . . . . .
H44A H -0.2307 0.5327 0.0876 0.097 Uiso 1 1 calc R U . . .
H44B H -0.2605 0.6179 0.0177 0.097 Uiso 1 1 calc R U . . .
H44C H -0.2730 0.6156 0.1543 0.097 Uiso 1 1 calc R U . . .
S45 S 0.35794(12) 0.80100(9) -0.08083(9) 0.0471(3) Uani 1 1 d . . . . .
O46 O 0.3443(4) 0.8302(2) 0.0352(3) 0.0556(10) Uani 1 1 d . . . . .
O47 O 0.4022(6) 0.8659(4) -0.1519(4) 0.108(2) Uani 1 1 d . . . . .
O48 O 0.4523(5) 0.7284(4) -0.0790(6) 0.134(3) Uani 1 1 d . . . . .
C49 C 0.1711(3) 0.7697(2) -0.1341(3) 0.0453(10) Uani 1 1 d G . . . .
C50 C 0.0537(4) 0.8286(2) -0.1395(3) 0.0621(15) Uani 1 1 d G . . . .
H50 H 0.0755 0.8840 -0.1145 0.074 Uiso 1 1 calc R U . . .
C51 C -0.0956(3) 0.8064(3) -0.1814(4) 0.088(2) Uani 1 1 d G . . . .
H51 H -0.1758 0.8467 -0.1850 0.106 Uiso 1 1 calc R U . . .
C52 C -0.1274(4) 0.7254(4) -0.2179(4) 0.110(3) Uani 1 1 d G . . . .
H52 H -0.2294 0.7102 -0.2465 0.132 Uiso 1 1 calc R U . . .
C53 C -0.0100(6) 0.6664(2) -0.2125(5) 0.128(4) Uani 1 1 d G . . . .
H53 H -0.0318 0.6110 -0.2375 0.154 Uiso 1 1 calc R U . . .
C54 C 0.1392(5) 0.68859(19) -0.1706(4) 0.083(2) Uani 1 1 d G . . . .
H54 H 0.2195 0.6483 -0.1670 0.100 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O16 2.063(3) . ?
Fe1 O46 2.123(3) . ?
Fe1 N39 2.167(4) . ?
Fe1 N9 2.170(3) . ?
Fe1 N2 2.194(3) . ?
Fe1 N32 2.215(3) . ?
N2 C7 1.330(6) . ?
N2 C3 1.340(6) . ?
C3 C4 1.370(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.379(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.361(8) . ?
C5 H5 0.9500 . ?
C6 C7 1.388(7) . ?
C6 H6 0.9500 . ?
C7 N8 1.407(6) . ?
N8 N9 1.381(5) . ?
N8 C12 1.383(6) . ?
N9 C10 1.305(5) . ?
C10 C11 1.396(7) . ?
C10 C13 1.500(7) . ?
C11 C12 1.367(8) . ?
C11 H11 0.9500 . ?
C12 C14 1.494(8) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
S15 O18 1.437(4) . ?
S15 O17 1.439(4) . ?
S15 O16 1.479(3) . ?
S15 C19 1.760(3) . ?
C19 C20 1.3900 . ?
C19 C24 1.3900 . ?
C20 C21 1.3900 . ?
C20 H20 0.9500 . ?
C21 C22 1.3900 . ?
C21 H21 0.9500 . ?
C22 C23 1.3900 . ?
C22 H22 0.9500 . ?
C23 C24 1.3900 . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
N32 C37 1.321(5) . ?
N32 C33 1.348(6) . ?
C33 C34 1.362(7) . ?
C33 H33 0.9500 . ?
C34 C35 1.367(8) . ?
C34 H34 0.9500 . ?
C35 C36 1.365(8) . ?
C35 H35 0.9500 . ?
C36 C37 1.398(6) . ?
C36 H36 0.9500 . ?
C37 N38 1.397(6) . ?
N38 C42 1.376(6) . ?
N38 N39 1.385(5) . ?
N39 C40 1.315(6) . ?
C40 C41 1.392(6) . ?
C40 C43 1.496(7) . ?
C41 C42 1.346(7) . ?
C41 H41 0.9500 . ?
C42 C44 1.503(7) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
S45 O47 1.406(5) . ?
S45 O48 1.425(5) . ?
S45 O46 1.442(3) . ?
S45 C49 1.758(3) . ?
C49 C50 1.3900 . ?
C49 C54 1.3900 . ?
C50 C51 1.3900 . ?
C50 H50 0.9500 . ?
C51 C52 1.3900 . ?
C51 H51 0.9500 . ?
C52 C53 1.3900 . ?
C52 H52 0.9500 . ?
C53 C54 1.3900 . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?

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
O16 Fe1 O46 92.32(13) . . ?
O16 Fe1 N39 100.47(13) . . ?
O46 Fe1 N39 92.20(13) . . ?
O16 Fe1 N9 93.51(12) . . ?
O46 Fe1 N9 160.77(13) . . ?
N39 Fe1 N9 104.70(13) . . ?
O16 Fe1 N2 94.26(13) . . ?
O46 Fe1 N2 87.46(13) . . ?
N39 Fe1 N2 165.27(13) . . ?
N9 Fe1 N2 73.84(13) . . ?
O16 Fe1 N32 172.76(13) . . ?
O46 Fe1 N32 90.40(13) . . ?
N39 Fe1 N32 72.71(13) . . ?
N9 Fe1 N32 86.05(13) . . ?
N2 Fe1 N32 92.56(13) . . ?
C7 N2 C3 118.1(4) . . ?
C7 N2 Fe1 117.6(3) . . ?
C3 N2 Fe1 123.7(3) . . ?
N2 C3 C4 122.9(5) . . ?
N2 C3 H3 118.5 . . ?
C4 C3 H3 118.5 . . ?
C3 C4 C5 117.8(5) . . ?
C3 C4 H4 121.1 . . ?
C5 C4 H4 121.1 . . ?
C6 C5 C4 120.5(5) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C5 C6 C7 118.0(5) . . ?
C5 C6 H6 121.0 . . ?
C7 C6 H6 121.0 . . ?
N2 C7 C6 122.5(4) . . ?
N2 C7 N8 114.5(4) . . ?
C6 C7 N8 123.0(4) . . ?
N9 N8 C12 110.0(4) . . ?
N9 N8 C7 118.1(3) . . ?
C12 N8 C7 131.9(4) . . ?
C10 N9 N8 106.3(3) . . ?
C10 N9 Fe1 138.6(3) . . ?
N8 N9 Fe1 114.7(2) . . ?
N9 C10 C11 111.1(4) . . ?
N9 C10 C13 121.8(4) . . ?
C11 C10 C13 127.1(4) . . ?
C12 C11 C10 106.8(4) . . ?
C12 C11 H11 126.6 . . ?
C10 C11 H11 126.6 . . ?
C11 C12 N8 105.9(4) . . ?
C11 C12 C14 128.3(5) . . ?
N8 C12 C14 125.8(5) . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O18 S15 O17 115.7(2) . . ?
O18 S15 O16 110.1(2) . . ?
O17 S15 O16 112.0(2) . . ?
O18 S15 C19 106.3(2) . . ?
O17 S15 C19 107.1(2) . . ?
O16 S15 C19 104.95(17) . . ?
S15 O16 Fe1 137.29(19) . . ?
C20 C19 C24 120.0 . . ?
C20 C19 S15 121.33(18) . . ?
C24 C19 S15 118.65(18) . . ?
C21 C20 C19 120.0 . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C22 C21 C20 120.0 . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C22 C23 120.0 . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C22 C23 C24 120.0 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C23 C24 C19 120.0 . . ?
C23 C24 H24 120.0 . . ?
C19 C24 H24 120.0 . . ?
C37 N32 C33 118.3(4) . . ?
C37 N32 Fe1 118.0(3) . . ?
C33 N32 Fe1 123.7(3) . . ?
N32 C33 C34 123.4(5) . . ?
N32 C33 H33 118.3 . . ?
C34 C33 H33 118.3 . . ?
C33 C34 C35 117.8(5) . . ?
C33 C34 H34 121.1 . . ?
C35 C34 H34 121.1 . . ?
C36 C35 C34 120.2(5) . . ?
C36 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C35 C36 C37 118.8(4) . . ?
C35 C36 H36 120.6 . . ?
C37 C36 H36 120.6 . . ?
N32 C37 N38 114.9(3) . . ?
N32 C37 C36 121.4(4) . . ?
N38 C37 C36 123.7(4) . . ?
C42 N38 N39 109.8(4) . . ?
C42 N38 C37 132.5(4) . . ?
N39 N38 C37 117.5(3) . . ?
C40 N39 N38 106.4(3) . . ?
C40 N39 Fe1 137.5(3) . . ?
N38 N39 Fe1 115.3(3) . . ?
N39 C40 C41 109.5(4) . . ?
N39 C40 C43 121.0(4) . . ?
C41 C40 C43 129.3(5) . . ?
C42 C41 C40 108.5(4) . . ?
C42 C41 H41 125.8 . . ?
C40 C41 H41 125.8 . . ?
C41 C42 N38 105.8(4) . . ?
C41 C42 C44 128.6(5) . . ?
N38 C42 C44 125.6(5) . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O47 S45 O48 115.2(4) . . ?
O47 S45 O46 111.0(3) . . ?
O48 S45 O46 110.5(3) . . ?
O47 S45 C49 107.5(2) . . ?
O48 S45 C49 106.5(3) . . ?
O46 S45 C49 105.53(18) . . ?
S45 O46 Fe1 147.9(2) . . ?
C50 C49 C54 120.0 . . ?
C50 C49 S45 118.2(2) . . ?
C54 C49 S45 121.8(2) . . ?
C49 C50 C51 120.0 . . ?
C49 C50 H50 120.0 . . ?
C51 C50 H50 120.0 . . ?
C52 C51 C50 120.0 . . ?
C52 C51 H51 120.0 . . ?
C50 C51 H51 120.0 . . ?
C51 C52 C53 120.0 . . ?
C51 C52 H52 120.0 . . ?
C53 C52 H52 120.0 . . ?
C54 C53 C52 120.0 . . ?
C54 C53 H53 120.0 . . ?
C52 C53 H53 120.0 . . ?
C53 C54 C49 120.0 . . ?
C53 C54 H54 120.0 . . ?
C49 C54 H54 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C7 N2 C3 C4 1.1(7) . . . . ?
Fe1 N2 C3 C4 -169.4(4) . . . . ?
N2 C3 C4 C5 1.3(8) . . . . ?
C3 C4 C5 C6 -1.9(9) . . . . ?
C4 C5 C6 C7 0.1(9) . . . . ?
C3 N2 C7 C6 -3.0(6) . . . . ?
Fe1 N2 C7 C6 168.1(4) . . . . ?
C3 N2 C7 N8 177.1(4) . . . . ?
Fe1 N2 C7 N8 -11.7(5) . . . . ?
C5 C6 C7 N2 2.4(8) . . . . ?
C5 C6 C7 N8 -177.7(5) . . . . ?
N2 C7 N8 N9 12.7(5) . . . . ?
C6 C7 N8 N9 -167.2(4) . . . . ?
N2 C7 N8 C12 -168.3(5) . . . . ?
C6 C7 N8 C12 11.9(8) . . . . ?
C12 N8 N9 C10 -0.9(5) . . . . ?
C7 N8 N9 C10 178.3(4) . . . . ?
C12 N8 N9 Fe1 173.3(3) . . . . ?
C7 N8 N9 Fe1 -7.5(4) . . . . ?
N8 N9 C10 C11 0.6(5) . . . . ?
Fe1 N9 C10 C11 -171.4(4) . . . . ?
N8 N9 C10 C13 -179.5(4) . . . . ?
Fe1 N9 C10 C13 8.5(7) . . . . ?
N9 C10 C11 C12 -0.1(6) . . . . ?
C13 C10 C11 C12 -180.0(5) . . . . ?
C10 C11 C12 N8 -0.4(6) . . . . ?
C10 C11 C12 C14 178.2(6) . . . . ?
N9 N8 C12 C11 0.8(6) . . . . ?
C7 N8 C12 C11 -178.3(5) . . . . ?
N9 N8 C12 C14 -177.8(6) . . . . ?
C7 N8 C12 C14 3.0(9) . . . . ?
O18 S15 O16 Fe1 167.4(3) . . . . ?
O17 S15 O16 Fe1 37.3(4) . . . . ?
C19 S15 O16 Fe1 -78.5(3) . . . . ?
O18 S15 C19 C20 -129.7(3) . . . . ?
O17 S15 C19 C20 -5.5(3) . . . . ?
O16 S15 C19 C20 113.7(2) . . . . ?
O18 S15 C19 C24 51.9(3) . . . . ?
O17 S15 C19 C24 176.1(2) . . . . ?
O16 S15 C19 C24 -64.8(2) . . . . ?
C24 C19 C20 C21 0.0 . . . . ?
S15 C19 C20 C21 -178.4(3) . . . . ?
C19 C20 C21 C22 0.0 . . . . ?
C20 C21 C22 C23 0.0 . . . . ?
C21 C22 C23 C24 0.0 . . . . ?
C22 C23 C24 C19 0.0 . . . . ?
C20 C19 C24 C23 0.0 . . . . ?
S15 C19 C24 C23 178.4(3) . . . . ?
C37 N32 C33 C34 -0.3(7) . . . . ?
Fe1 N32 C33 C34 -179.3(4) . . . . ?
N32 C33 C34 C35 0.7(8) . . . . ?
C33 C34 C35 C36 0.3(8) . . . . ?
C34 C35 C36 C37 -1.5(8) . . . . ?
C33 N32 C37 N38 178.6(4) . . . . ?
Fe1 N32 C37 N38 -2.4(5) . . . . ?
C33 N32 C37 C36 -1.0(6) . . . . ?
Fe1 N32 C37 C36 178.0(3) . . . . ?
C35 C36 C37 N32 2.0(7) . . . . ?
C35 C36 C37 N38 -177.6(5) . . . . ?
N32 C37 N38 C42 178.8(4) . . . . ?
C36 C37 N38 C42 -1.7(8) . . . . ?
N32 C37 N38 N39 -7.7(5) . . . . ?
C36 C37 N38 N39 171.9(4) . . . . ?
C42 N38 N39 C40 0.3(5) . . . . ?
C37 N38 N39 C40 -174.7(4) . . . . ?
C42 N38 N39 Fe1 -170.9(3) . . . . ?
C37 N38 N39 Fe1 14.2(4) . . . . ?
N38 N39 C40 C41 -0.4(5) . . . . ?
Fe1 N39 C40 C41 167.7(3) . . . . ?
N38 N39 C40 C43 177.1(4) . . . . ?
Fe1 N39 C40 C43 -14.8(7) . . . . ?
N39 C40 C41 C42 0.4(6) . . . . ?
C43 C40 C41 C42 -176.8(5) . . . . ?
C40 C41 C42 N38 -0.2(5) . . . . ?
C40 C41 C42 C44 -179.6(5) . . . . ?
N39 N38 C42 C41 0.0(5) . . . . ?
C37 N38 C42 C41 173.9(5) . . . . ?
N39 N38 C42 C44 179.4(4) . . . . ?
C37 N38 C42 C44 -6.7(8) . . . . ?
O47 S45 O46 Fe1 175.7(4) . . . . ?
O48 S45 O46 Fe1 -55.2(6) . . . . ?
C49 S45 O46 Fe1 59.5(5) . . . . ?
O47 S45 C49 C50 -59.0(4) . . . . ?
O48 S45 C49 C50 177.0(4) . . . . ?
O46 S45 C49 C50 59.5(3) . . . . ?
O47 S45 C49 C54 120.8(4) . . . . ?
O48 S45 C49 C54 -3.2(4) . . . . ?
O46 S45 C49 C54 -120.7(3) . . . . ?
C54 C49 C50 C51 0.0 . . . . ?
S45 C49 C50 C51 179.8(3) . . . . ?
C49 C50 C51 C52 0.0 . . . . ?
C50 C51 C52 C53 0.0 . . . . ?
C51 C52 C53 C54 0.0 . . . . ?
C52 C53 C54 C49 0.0 . . . . ?
C50 C49 C54 C53 0.0 . . . . ?
S45 C49 C54 C53 -179.8(3) . . . . ?

_refine_diff_density_max         0.342
_refine_diff_density_min         -0.229
_refine_diff_density_rms         0.043

####################################################################### 
# 
# 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_vk_mo54
_database_code_depnum_ccdc_archive 'CCDC 2000063'
loop_
_audit_author_name
_audit_author_address
'Koen Robeyns'
;UC Louvain
Belgium
;
_audit_update_record             
;
2020-04-29 deposited with the CCDC.	2020-07-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H36 Fe N6 O6 S2'
_chemical_formula_sum            'C34 H36 Fe N6 O6 S2'
_chemical_formula_weight         744.66

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.4313(5)
_cell_length_b                   8.8652(3)
_cell_length_c                   31.2595(15)
_cell_angle_alpha                90
_cell_angle_beta                 98.123(4)
_cell_angle_gamma                90
_cell_volume                     3410.4(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    5492
_cell_measurement_theta_min      3.0230
_cell_measurement_theta_max      25.0460

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_F_000             1552
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    0.619
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.91866
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?



_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Rigaku UltraX 18 rotating anode'
_diffrn_radiation_monochromator  'Xenocs Fox3D mirror'
_diffrn_measurement_device_type  'MAR345 image plate'
_diffrn_measurement_method       '103 images, ΔΦ 1.5° '
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17954
_diffrn_reflns_av_unetI/netI     0.0570
_diffrn_reflns_av_R_equivalents  0.0584
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         3.023
_diffrn_reflns_theta_max         25.265
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             6121
_reflns_number_gt                4388
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       MAR
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'MERCURY (Macrae et al., 2008)'
_computing_publication_material  
;

'MERCURY (Macrae et al., 2008), Platon (Spek, 2009)'



;




_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0320P)²+1.9871P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6121
_refine_ls_number_parameters     476
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0766
_refine_ls_R_factor_gt           0.0471
_refine_ls_wR_factor_ref         0.1062
_refine_ls_wR_factor_gt          0.0945
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.29863(3) 0.68792(5) 0.59762(2) 0.03629(14) Uani 1 1 d . . . . .
N2 N 0.20909(19) 0.4777(3) 0.57793(9) 0.0403(6) Uani 1 1 d . . . . .
C3 C 0.1521(3) 0.4539(4) 0.53843(12) 0.0510(9) Uani 1 1 d . . . . .
H3 H 0.1514 0.5312 0.5174 0.061 Uiso 1 1 calc R U . . .
C4 C 0.0958(3) 0.3256(4) 0.52720(13) 0.0575(10) Uani 1 1 d . . . . .
H4 H 0.0563 0.3135 0.4991 0.069 Uiso 1 1 calc R U . . .
C5 C 0.0975(3) 0.2137(4) 0.55771(14) 0.0619(11) Uani 1 1 d . . . . .
H5 H 0.0592 0.1222 0.5509 0.074 Uiso 1 1 calc R U . . .
C6 C 0.1544(3) 0.2346(4) 0.59775(13) 0.0559(10) Uani 1 1 d . . . . .
H6 H 0.1565 0.1578 0.6191 0.067 Uiso 1 1 calc R U . . .
C7 C 0.2090(2) 0.3687(3) 0.60700(11) 0.0390(8) Uani 1 1 d . . . . .
N8 N 0.2660(2) 0.4034(3) 0.64789(9) 0.0391(6) Uani 1 1 d . . . . .
N9 N 0.3075(2) 0.5475(3) 0.65425(9) 0.0418(6) Uani 1 1 d . . . . .
C10 C 0.3480(3) 0.5556(4) 0.69541(11) 0.0486(8) Uani 1 1 d . . . . .
C11 C 0.3346(3) 0.4184(4) 0.71591(12) 0.0517(9) Uani 1 1 d . . . . .
H11 H 0.3573 0.3960 0.7455 0.062 Uiso 1 1 calc R U . . .
C12 C 0.2835(3) 0.3231(4) 0.68590(11) 0.0451(8) Uani 1 1 d . . . . .
C13 C 0.3991(4) 0.6964(4) 0.71424(13) 0.0707(12) Uani 1 1 d . . . . .
H13A H 0.4608 0.7229 0.6994 0.106 Uiso 1 1 calc R U . . .
H13B H 0.4246 0.6810 0.7451 0.106 Uiso 1 1 calc R U . . .
H13C H 0.3457 0.7784 0.7107 0.106 Uiso 1 1 calc R U . . .
C14 C 0.2527(3) 0.1617(4) 0.69153(13) 0.0636(11) Uani 1 1 d . . . . .
H14A H 0.2785 0.1297 0.7212 0.095 Uiso 1 1 calc R U . . .
H14B H 0.2861 0.0983 0.6713 0.095 Uiso 1 1 calc R U . . .
H14C H 0.1735 0.1515 0.6857 0.095 Uiso 1 1 calc R U . . .
S15 S 0.05416(7) 0.82203(10) 0.62020(4) 0.0584(3) Uani 1 1 d . . . . .
O16 O 0.1425(13) 0.7798(16) 0.6011(7) 0.048(4) Uani 0.39(3) 1 d D . P A 1
O17 O -0.0264(7) 0.9029(13) 0.6000(8) 0.072(6) Uani 0.39(3) 1 d D . P A 1
O18 O 0.098(2) 0.8926(19) 0.6654(3) 0.078(6) Uani 0.39(3) 1 d D . P A 1
O16B O 0.1677(7) 0.8082(14) 0.6138(4) 0.0472(19) Uani 0.61(3) 1 d D . P A 2
O17B O -0.0084(8) 0.8505(16) 0.5740(6) 0.088(5) Uani 0.61(3) 1 d D . P A 2
O18B O 0.0329(13) 0.9259(8) 0.6486(7) 0.112(6) Uani 0.61(3) 1 d D . P A 2
C19 C 0.0038(2) 0.6461(3) 0.63467(11) 0.0419(8) Uani 1 1 d . . . . .
C20 C 0.0366(3) 0.5862(4) 0.67482(12) 0.0569(10) Uani 1 1 d . . . . .
H20 H 0.0875 0.6390 0.6949 0.068 Uiso 1 1 calc R U . . .
C21 C -0.0038(3) 0.4505(5) 0.68606(13) 0.0642(11) Uani 1 1 d . . . . .
H21 H 0.0192 0.4107 0.7141 0.077 Uiso 1 1 calc R U . . .
C22 C -0.0765(3) 0.3710(4) 0.65788(14) 0.0567(10) Uani 1 1 d . . . . .
C23 C -0.1072(3) 0.4300(4) 0.61757(14) 0.0656(11) Uani 1 1 d . . . . .
H23 H -0.1566 0.3756 0.5973 0.079 Uiso 1 1 calc R U . . .
C24 C -0.0678(3) 0.5665(4) 0.60590(12) 0.0584(10) Uani 1 1 d . . . . .
H24 H -0.0903 0.6057 0.5778 0.070 Uiso 1 1 calc R U . . .
C25 C -0.1210(4) 0.2203(5) 0.67085(18) 0.0952(16) Uani 1 1 d . . . . .
H25A H -0.0653 0.1422 0.6705 0.143 Uiso 1 1 calc R U . . .
H25B H -0.1854 0.1934 0.6504 0.143 Uiso 1 1 calc R U . . .
H25C H -0.1408 0.2282 0.7000 0.143 Uiso 1 1 calc R U . . .
N32 N 0.2849(2) 0.7812(3) 0.53277(9) 0.0408(6) Uani 1 1 d . . . . .
C33 C 0.1995(3) 0.8621(4) 0.51394(12) 0.0534(9) Uani 1 1 d . . . . .
H33 H 0.1406 0.8787 0.5297 0.064 Uiso 1 1 calc R U . . .
C34 C 0.1928(3) 0.9214(4) 0.47342(13) 0.0619(11) Uani 1 1 d . . . . .
H34 H 0.1315 0.9794 0.4615 0.074 Uiso 1 1 calc R U . . .
C35 C 0.2762(3) 0.8955(5) 0.45039(12) 0.0635(11) Uani 1 1 d . . . . .
H35 H 0.2736 0.9349 0.4220 0.076 Uiso 1 1 calc R U . . .
C36 C 0.3638(3) 0.8126(4) 0.46843(11) 0.0520(9) Uani 1 1 d . . . . .
H36 H 0.4218 0.7914 0.4525 0.062 Uiso 1 1 calc R U . . .
C37 C 0.3663(2) 0.7606(3) 0.50997(10) 0.0382(7) Uani 1 1 d . . . . .
N38 N 0.45478(19) 0.6789(3) 0.53166(8) 0.0355(6) Uani 1 1 d . . . . .
N39 N 0.4407(2) 0.6078(3) 0.56993(8) 0.0391(6) Uani 1 1 d . . . . .
C40 C 0.5375(3) 0.5519(3) 0.58476(11) 0.0433(8) Uani 1 1 d . . . . .
C41 C 0.6129(3) 0.5878(4) 0.55765(11) 0.0467(8) Uani 1 1 d . . . . .
H41 H 0.6873 0.5591 0.5614 0.056 Uiso 1 1 calc R U . . .
C42 C 0.5604(3) 0.6719(4) 0.52474(11) 0.0425(8) Uani 1 1 d . . . . .
C43 C 0.5559(3) 0.4664(4) 0.62602(12) 0.0589(10) Uani 1 1 d . . . . .
H43A H 0.5538 0.5359 0.6503 0.088 Uiso 1 1 calc R U . . .
H43B H 0.6270 0.4169 0.6289 0.088 Uiso 1 1 calc R U . . .
H43C H 0.4989 0.3901 0.6262 0.088 Uiso 1 1 calc R U . . .
C44 C 0.6068(3) 0.7488(4) 0.48899(13) 0.0589(10) Uani 1 1 d . . . . .
H44A H 0.5824 0.6968 0.4617 0.088 Uiso 1 1 calc R U . . .
H44B H 0.6863 0.7462 0.4949 0.088 Uiso 1 1 calc R U . . .
H44C H 0.5821 0.8538 0.4869 0.088 Uiso 1 1 calc R U . . .
S45 S 0.46454(7) 0.98486(9) 0.61654(3) 0.0445(2) Uani 1 1 d . . . . .
O46 O 0.38677(18) 0.8703(3) 0.62689(7) 0.0514(6) Uani 1 1 d . . . . .
O47 O 0.4247(2) 1.1342(3) 0.62253(9) 0.0648(7) Uani 1 1 d . . . . .
O48 O 0.50152(19) 0.9582(3) 0.57563(7) 0.0546(6) Uani 1 1 d . . . . .
C49 C 0.5785(3) 0.9591(3) 0.65654(11) 0.0429(8) Uani 1 1 d . . . . .
C50 C 0.6652(3) 0.8725(4) 0.64812(12) 0.0545(9) Uani 1 1 d . . . . .
H50 H 0.6638 0.8263 0.6206 0.065 Uiso 1 1 calc R U . . .
C51 C 0.7539(3) 0.8524(4) 0.67943(15) 0.0670(11) Uani 1 1 d . . . . .
H51 H 0.8122 0.7906 0.6733 0.080 Uiso 1 1 calc R U . . .
C52 C 0.7600(4) 0.9193(5) 0.71897(14) 0.0661(11) Uani 1 1 d . . . . .
C53 C 0.6731(4) 1.0026(5) 0.72743(13) 0.0748(13) Uani 1 1 d . . . . .
H53 H 0.6744 1.0460 0.7553 0.090 Uiso 1 1 calc R U . . .
C54 C 0.5829(3) 1.0257(4) 0.69656(13) 0.0630(11) Uani 1 1 d . . . . .
H54 H 0.5245 1.0869 0.7030 0.076 Uiso 1 1 calc R U . . .
C55 C 0.8597(4) 0.9057(6) 0.75268(17) 0.111(2) Uani 1 1 d . . . . .
H55A H 0.8729 1.0020 0.7679 0.166 Uiso 1 1 calc R U . . .
H55B H 0.9228 0.8799 0.7385 0.166 Uiso 1 1 calc R U . . .
H55C H 0.8481 0.8265 0.7734 0.166 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O16B 2.067(8) . ?
Fe1 O46 2.090(2) . ?
Fe1 O16 2.121(13) . ?
Fe1 N9 2.154(3) . ?
Fe1 N32 2.174(3) . ?
Fe1 N39 2.192(3) . ?
Fe1 N2 2.213(3) . ?
N2 C7 1.326(4) . ?
N2 C3 1.351(4) . ?
C3 C4 1.355(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.374(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.360(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.380(4) . ?
C6 H6 0.9500 . ?
C7 N8 1.405(4) . ?
N8 C12 1.376(4) . ?
N8 N9 1.382(3) . ?
N9 C10 1.316(4) . ?
C10 C11 1.396(5) . ?
C10 C13 1.484(5) . ?
C11 C12 1.353(5) . ?
C11 H11 0.9500 . ?
C12 C14 1.498(5) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
S15 O17 1.318(9) . ?
S15 O18B 1.331(10) . ?
S15 O16 1.374(12) . ?
S15 O16B 1.459(8) . ?
S15 O17B 1.560(11) . ?
S15 O18 1.570(9) . ?
S15 C19 1.764(3) . ?
C19 C24 1.368(5) . ?
C19 C20 1.371(5) . ?
C20 C21 1.369(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.365(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.368(5) . ?
C22 C25 1.523(5) . ?
C23 C24 1.374(5) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
N32 C37 1.331(4) . ?
N32 C33 1.346(4) . ?
C33 C34 1.363(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.363(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.367(5) . ?
C35 H35 0.9500 . ?
C36 C37 1.374(4) . ?
C36 H36 0.9500 . ?
C37 N38 1.408(4) . ?
N38 C42 1.362(4) . ?
N38 N39 1.385(3) . ?
N39 C40 1.323(4) . ?
C40 C41 1.387(5) . ?
C40 C43 1.486(5) . ?
C41 C42 1.361(5) . ?
C41 H41 0.9500 . ?
C42 C44 1.493(5) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
S45 O47 1.435(2) . ?
S45 O48 1.438(2) . ?
S45 O46 1.470(2) . ?
S45 C49 1.767(3) . ?
C49 C54 1.377(5) . ?
C49 C50 1.378(5) . ?
C50 C51 1.379(5) . ?
C50 H50 0.9500 . ?
C51 C52 1.363(6) . ?
C51 H51 0.9500 . ?
C52 C53 1.365(6) . ?
C52 C55 1.515(5) . ?
C53 C54 1.387(5) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 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
O16B Fe1 O46 82.9(4) . . ?
O46 Fe1 O16 96.2(5) . . ?
O16B Fe1 N9 92.8(3) . . ?
O46 Fe1 N9 97.16(9) . . ?
O16 Fe1 N9 96.9(6) . . ?
O16B Fe1 N32 94.0(3) . . ?
O46 Fe1 N32 94.66(9) . . ?
O16 Fe1 N32 87.2(6) . . ?
N9 Fe1 N32 167.00(10) . . ?
O16B Fe1 N39 165.8(3) . . ?
O46 Fe1 N39 91.24(9) . . ?
O16 Fe1 N39 159.8(6) . . ?
N9 Fe1 N39 100.77(10) . . ?
N32 Fe1 N39 73.53(10) . . ?
O16B Fe1 N2 96.9(4) . . ?
O46 Fe1 N2 170.12(10) . . ?
O16 Fe1 N2 84.8(5) . . ?
N9 Fe1 N2 72.97(10) . . ?
N32 Fe1 N2 95.21(10) . . ?
N39 Fe1 N2 91.08(9) . . ?
C7 N2 C3 117.5(3) . . ?
C7 N2 Fe1 118.1(2) . . ?
C3 N2 Fe1 124.3(2) . . ?
N2 C3 C4 123.6(3) . . ?
N2 C3 H3 118.2 . . ?
C4 C3 H3 118.2 . . ?
C3 C4 C5 118.0(3) . . ?
C3 C4 H4 121.0 . . ?
C5 C4 H4 121.0 . . ?
C6 C5 C4 119.7(3) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C5 C6 C7 119.1(3) . . ?
C5 C6 H6 120.5 . . ?
C7 C6 H6 120.5 . . ?
N2 C7 C6 122.1(3) . . ?
N2 C7 N8 114.5(3) . . ?
C6 C7 N8 123.3(3) . . ?
C12 N8 N9 110.1(3) . . ?
C12 N8 C7 132.1(3) . . ?
N9 N8 C7 117.6(2) . . ?
C10 N9 N8 106.0(3) . . ?
C10 N9 Fe1 137.7(2) . . ?
N8 N9 Fe1 116.19(19) . . ?
N9 C10 C11 110.3(3) . . ?
N9 C10 C13 121.2(3) . . ?
C11 C10 C13 128.5(3) . . ?
C12 C11 C10 107.5(3) . . ?
C12 C11 H11 126.2 . . ?
C10 C11 H11 126.2 . . ?
C11 C12 N8 106.1(3) . . ?
C11 C12 C14 128.2(3) . . ?
N8 C12 C14 125.7(3) . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O17 S15 O16 122.7(9) . . ?
O18B S15 O16B 115.9(4) . . ?
O18B S15 O17B 112.6(5) . . ?
O16B S15 O17B 104.6(6) . . ?
O17 S15 O18 110.8(6) . . ?
O16 S15 O18 107.7(5) . . ?
O17 S15 C19 109.3(4) . . ?
O18B S15 C19 109.3(4) . . ?
O16 S15 C19 101.8(7) . . ?
O16B S15 C19 110.3(5) . . ?
O17B S15 C19 103.4(3) . . ?
O18 S15 C19 102.2(4) . . ?
S15 O16 Fe1 157.0(16) . . ?
S15 O16B Fe1 152.6(9) . . ?
C24 C19 C20 118.9(3) . . ?
C24 C19 S15 120.6(3) . . ?
C20 C19 S15 120.5(3) . . ?
C21 C20 C19 120.2(3) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C22 C21 C20 121.4(4) . . ?
C22 C21 H21 119.3 . . ?
C20 C21 H21 119.3 . . ?
C21 C22 C23 118.0(3) . . ?
C21 C22 C25 120.9(4) . . ?
C23 C22 C25 121.1(4) . . ?
C22 C23 C24 121.2(4) . . ?
C22 C23 H23 119.4 . . ?
C24 C23 H23 119.4 . . ?
C19 C24 C23 120.2(4) . . ?
C19 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C37 N32 C33 116.9(3) . . ?
C37 N32 Fe1 118.8(2) . . ?
C33 N32 Fe1 124.3(2) . . ?
N32 C33 C34 123.6(4) . . ?
N32 C33 H33 118.2 . . ?
C34 C33 H33 118.2 . . ?
C35 C34 C33 118.4(3) . . ?
C35 C34 H34 120.8 . . ?
C33 C34 H34 120.8 . . ?
C34 C35 C36 119.6(4) . . ?
C34 C35 H35 120.2 . . ?
C36 C35 H35 120.2 . . ?
C35 C36 C37 118.8(3) . . ?
C35 C36 H36 120.6 . . ?
C37 C36 H36 120.6 . . ?
N32 C37 C36 122.8(3) . . ?
N32 C37 N38 114.5(3) . . ?
C36 C37 N38 122.7(3) . . ?
C42 N38 N39 111.0(2) . . ?
C42 N38 C37 130.7(3) . . ?
N39 N38 C37 117.7(2) . . ?
C40 N39 N38 104.7(2) . . ?
C40 N39 Fe1 136.6(2) . . ?
N38 N39 Fe1 113.64(17) . . ?
N39 C40 C41 111.1(3) . . ?
N39 C40 C43 121.1(3) . . ?
C41 C40 C43 127.8(3) . . ?
C42 C41 C40 107.1(3) . . ?
C42 C41 H41 126.5 . . ?
C40 C41 H41 126.5 . . ?
C41 C42 N38 106.0(3) . . ?
C41 C42 C44 128.4(3) . . ?
N38 C42 C44 125.6(3) . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O47 S45 O48 115.29(16) . . ?
O47 S45 O46 111.07(15) . . ?
O48 S45 O46 112.63(14) . . ?
O47 S45 C49 106.47(15) . . ?
O48 S45 C49 106.42(15) . . ?
O46 S45 C49 103.99(14) . . ?
S45 O46 Fe1 139.37(15) . . ?
C54 C49 C50 118.7(3) . . ?
C54 C49 S45 120.8(3) . . ?
C50 C49 S45 120.5(3) . . ?
C49 C50 C51 120.3(4) . . ?
C49 C50 H50 119.8 . . ?
C51 C50 H50 119.8 . . ?
C52 C51 C50 121.6(4) . . ?
C52 C51 H51 119.2 . . ?
C50 C51 H51 119.2 . . ?
C51 C52 C53 117.8(4) . . ?
C51 C52 C55 122.1(5) . . ?
C53 C52 C55 120.1(5) . . ?
C52 C53 C54 121.9(4) . . ?
C52 C53 H53 119.0 . . ?
C54 C53 H53 119.0 . . ?
C49 C54 C53 119.5(4) . . ?
C49 C54 H54 120.2 . . ?
C53 C54 H54 120.2 . . ?
C52 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C52 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C7 N2 C3 C4 -0.1(5) . . . . ?
Fe1 N2 C3 C4 -178.5(3) . . . . ?
N2 C3 C4 C5 -0.4(6) . . . . ?
C3 C4 C5 C6 0.3(6) . . . . ?
C4 C5 C6 C7 0.3(6) . . . . ?
C3 N2 C7 C6 0.8(5) . . . . ?
Fe1 N2 C7 C6 179.3(2) . . . . ?
C3 N2 C7 N8 -177.4(3) . . . . ?
Fe1 N2 C7 N8 1.1(3) . . . . ?
C5 C6 C7 N2 -0.9(5) . . . . ?
C5 C6 C7 N8 177.1(3) . . . . ?
N2 C7 N8 C12 179.2(3) . . . . ?
C6 C7 N8 C12 1.1(5) . . . . ?
N2 C7 N8 N9 4.8(4) . . . . ?
C6 C7 N8 N9 -173.3(3) . . . . ?
C12 N8 N9 C10 -0.9(3) . . . . ?
C7 N8 N9 C10 174.6(3) . . . . ?
C12 N8 N9 Fe1 175.86(19) . . . . ?
C7 N8 N9 Fe1 -8.6(3) . . . . ?
N8 N9 C10 C11 0.7(4) . . . . ?
Fe1 N9 C10 C11 -175.0(2) . . . . ?
N8 N9 C10 C13 -179.4(3) . . . . ?
Fe1 N9 C10 C13 4.9(6) . . . . ?
N9 C10 C11 C12 -0.2(4) . . . . ?
C13 C10 C11 C12 179.9(4) . . . . ?
C10 C11 C12 N8 -0.4(4) . . . . ?
C10 C11 C12 C14 178.7(3) . . . . ?
N9 N8 C12 C11 0.8(4) . . . . ?
C7 N8 C12 C11 -173.9(3) . . . . ?
N9 N8 C12 C14 -178.3(3) . . . . ?
C7 N8 C12 C14 7.0(5) . . . . ?
O17 S15 O16 Fe1 171(3) . . . . ?
O18 S15 O16 Fe1 41(3) . . . . ?
C19 S15 O16 Fe1 -66(3) . . . . ?
O18B S15 O16B Fe1 152.9(19) . . . . ?
O17B S15 O16B Fe1 -82.4(18) . . . . ?
C19 S15 O16B Fe1 28.1(17) . . . . ?
O17 S15 C19 C24 44.2(13) . . . . ?
O18B S15 C19 C24 124.0(11) . . . . ?
O16 S15 C19 C24 -87.0(11) . . . . ?
O16B S15 C19 C24 -107.4(6) . . . . ?
O17B S15 C19 C24 3.9(9) . . . . ?
O18 S15 C19 C24 161.7(11) . . . . ?
O17 S15 C19 C20 -136.4(13) . . . . ?
O18B S15 C19 C20 -56.6(11) . . . . ?
O16 S15 C19 C20 92.4(11) . . . . ?
O16B S15 C19 C20 72.0(6) . . . . ?
O17B S15 C19 C20 -176.7(8) . . . . ?
O18 S15 C19 C20 -18.9(11) . . . . ?
C24 C19 C20 C21 -1.4(5) . . . . ?
S15 C19 C20 C21 179.1(3) . . . . ?
C19 C20 C21 C22 0.5(6) . . . . ?
C20 C21 C22 C23 0.8(6) . . . . ?
C20 C21 C22 C25 -179.9(4) . . . . ?
C21 C22 C23 C24 -1.2(6) . . . . ?
C25 C22 C23 C24 179.5(4) . . . . ?
C20 C19 C24 C23 1.1(6) . . . . ?
S15 C19 C24 C23 -179.5(3) . . . . ?
C22 C23 C24 C19 0.3(6) . . . . ?
C37 N32 C33 C34 0.4(5) . . . . ?
Fe1 N32 C33 C34 179.1(3) . . . . ?
N32 C33 C34 C35 1.1(6) . . . . ?
C33 C34 C35 C36 -0.5(6) . . . . ?
C34 C35 C36 C37 -1.6(6) . . . . ?
C33 N32 C37 C36 -2.6(5) . . . . ?
Fe1 N32 C37 C36 178.6(2) . . . . ?
C33 N32 C37 N38 178.3(3) . . . . ?
Fe1 N32 C37 N38 -0.5(3) . . . . ?
C35 C36 C37 N32 3.3(5) . . . . ?
C35 C36 C37 N38 -177.7(3) . . . . ?
N32 C37 N38 C42 -159.1(3) . . . . ?
C36 C37 N38 C42 21.8(5) . . . . ?
N32 C37 N38 N39 11.0(4) . . . . ?
C36 C37 N38 N39 -168.1(3) . . . . ?
C42 N38 N39 C40 -3.0(3) . . . . ?
C37 N38 N39 C40 -174.9(3) . . . . ?
C42 N38 N39 Fe1 156.16(19) . . . . ?
C37 N38 N39 Fe1 -15.8(3) . . . . ?
N38 N39 C40 C41 1.3(3) . . . . ?
Fe1 N39 C40 C41 -150.4(3) . . . . ?
N38 N39 C40 C43 179.8(3) . . . . ?
Fe1 N39 C40 C43 28.1(5) . . . . ?
N39 C40 C41 C42 0.8(4) . . . . ?
C43 C40 C41 C42 -177.6(3) . . . . ?
C40 C41 C42 N38 -2.6(4) . . . . ?
C40 C41 C42 C44 174.7(3) . . . . ?
N39 N38 C42 C41 3.5(3) . . . . ?
C37 N38 C42 C41 174.1(3) . . . . ?
N39 N38 C42 C44 -173.9(3) . . . . ?
C37 N38 C42 C44 -3.3(5) . . . . ?
O47 S45 O46 Fe1 122.8(2) . . . . ?
O48 S45 O46 Fe1 -8.3(3) . . . . ?
C49 S45 O46 Fe1 -123.1(2) . . . . ?
O47 S45 C49 C54 33.2(3) . . . . ?
O48 S45 C49 C54 156.7(3) . . . . ?
O46 S45 C49 C54 -84.1(3) . . . . ?
O47 S45 C49 C50 -146.4(3) . . . . ?
O48 S45 C49 C50 -22.9(3) . . . . ?
O46 S45 C49 C50 96.2(3) . . . . ?
C54 C49 C50 C51 0.5(5) . . . . ?
S45 C49 C50 C51 -179.9(3) . . . . ?
C49 C50 C51 C52 -1.4(6) . . . . ?
C50 C51 C52 C53 2.6(6) . . . . ?
C50 C51 C52 C55 -176.3(4) . . . . ?
C51 C52 C53 C54 -3.0(6) . . . . ?
C55 C52 C53 C54 176.0(4) . . . . ?
C50 C49 C54 C53 -0.8(5) . . . . ?
S45 C49 C54 C53 179.5(3) . . . . ?
C52 C53 C54 C49 2.1(6) . . . . ?

_refine_diff_density_max         0.230
_refine_diff_density_min         -0.264
_refine_diff_density_rms         0.052

####################################################################### 
# 
# 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_vk_mo56
_database_code_depnum_ccdc_archive 'CCDC 2000064'
loop_
_audit_author_name
_audit_author_address
'Koen Robeyns'
;UC Louvain
Belgium
;
_audit_update_record             
;
2020-07-03 deposited with the CCDC.	2020-07-21 downloaded from the CCDC.
;
_audit_creation_date             2020-07-03
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H30 Fe N8 O10 S2 [+ 0.5 MeOH]'
_chemical_formula_sum            'C32 H30 Fe N8 O10 S2 [+ 0.5 MeOH]'
_chemical_formula_weight         822.63
_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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   27.047(2)
_cell_length_b                   13.0561(7)
_cell_length_c                   21.6228(12)
_cell_angle_alpha                90
_cell_angle_beta                 103.535(7)
_cell_angle_gamma                90
_cell_volume                     7423.5(8)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    6828
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.4560
_cell_measurement_theta_min      2.8230
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.587
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77478
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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    1.472
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3400
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0315
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            6772
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.616
_diffrn_reflns_theta_min         3.079
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'MAR345 image plate'
_diffrn_measurement_method       '200 images, ΔΦ 1.2° '
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5926
_reflns_number_total             6772
_reflns_special_details          
;
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection       MAR
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_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-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.828
_refine_diff_density_min         -0.517
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     483
_refine_ls_number_reflns         6772
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_gt           0.0520
_refine_ls_restrained_S_all      1.038
_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)+(0.0914P)²+8.5691P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1490
_refine_ls_wR_factor_ref         0.1546
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.703(3)
 0.297(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C11(H11), C20(H20), C21(H21), C22(H22),
 C24(H24), C33(H33), C34(H34), C35(H35), C36(H36), C41(H41), C50(H50), C51(H51),
  C52(H52), C54(H54)
3.b Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C43(H43A,H43B,H43C), C44(H44A,H44B,
 H44C)
;
_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 0.09091(2) 0.25042(3) 0.02449(2) 0.03225(14) Uani 1 1 d . . . . .
N2 N 0.09724(9) 0.08435(18) 0.01508(12) 0.0393(5) Uani 1 1 d . . . . .
C3 C 0.06730(13) 0.0173(2) 0.03659(18) 0.0521(8) Uani 1 1 d . . . . .
H3 H 0.045908 0.042332 0.062329 0.063 Uiso 1 1 calc R . . . .
C4 C 0.06622(14) -0.0855(3) 0.0231(2) 0.0564(9) Uani 1 1 d . . . . .
H4 H 0.044904 -0.130771 0.039497 0.068 Uiso 1 1 calc R . . . .
C5 C 0.09673(14) -0.1212(3) -0.01463(19) 0.0570(9) Uani 1 1 d . . . . .
H5 H 0.096741 -0.191988 -0.024846 0.068 Uiso 1 1 calc R . . . .
C6 C 0.12748(14) -0.0538(3) -0.03776(17) 0.0541(8) Uani 1 1 d . . . . .
H6 H 0.148568 -0.076848 -0.064434 0.065 Uiso 1 1 calc R . . . .
C7 C 0.12657(10) 0.0482(2) -0.02088(13) 0.0374(6) Uani 1 1 d . . . . .
N8 N 0.15695(9) 0.12311(19) -0.04210(12) 0.0404(6) Uani 1 1 d . . . . .
N9 N 0.14781(10) 0.2249(2) -0.03093(13) 0.0417(6) Uani 1 1 d . . . . .
C10 C 0.17967(13) 0.2784(3) -0.05636(17) 0.0510(8) Uani 1 1 d . . . . .
C11 C 0.20959(15) 0.2131(3) -0.0830(2) 0.0625(10) Uani 1 1 d . . . . .
H11 H 0.235533 0.232961 -0.103487 0.075 Uiso 1 1 calc R . . . .
C12 C 0.19498(13) 0.1156(3) -0.07426(18) 0.0573(9) Uani 1 1 d . . . . .
C13 C 0.18032(18) 0.3926(3) -0.0547(3) 0.0792(13) Uani 1 1 d . . . . .
H13A H 0.146490 0.418819 -0.075105 0.119 Uiso 1 1 calc GR . . . .
H13B H 0.205205 0.418155 -0.077388 0.119 Uiso 1 1 calc GR . . . .
H13C H 0.189704 0.415928 -0.010368 0.119 Uiso 1 1 calc GR . . . .
C14 C 0.21634(19) 0.0175(4) -0.0935(3) 0.0936(16) Uani 1 1 d . . . . .
H14A H 0.226670 -0.027136 -0.056231 0.140 Uiso 1 1 calc GR . . . .
H14B H 0.245921 0.032712 -0.110792 0.140 Uiso 1 1 calc GR . . . .
H14C H 0.190336 -0.017163 -0.125936 0.140 Uiso 1 1 calc GR . . . .
S15 S 0.01594(3) 0.27341(6) -0.12487(3) 0.0428(2) Uani 1 1 d . . . . .
O16 O 0.03077(8) 0.24727(15) -0.05719(10) 0.0423(5) Uani 1 1 d . . . . .
O17 O 0.03405(13) 0.37369(18) -0.13742(13) 0.0731(8) Uani 1 1 d . . . . .
O18 O -0.03718(11) 0.2553(2) -0.15014(15) 0.0778(10) Uani 1 1 d . . . . .
C19 C 0.04839(11) 0.1846(2) -0.16349(13) 0.0379(6) Uani 1 1 d . . . . .
C20 C 0.03680(13) 0.0808(2) -0.16372(16) 0.0488(8) Uani 1 1 d . . . . .
H20 H 0.012917 0.056706 -0.141140 0.059 Uiso 1 1 calc R . . . .
C21 C 0.06002(15) 0.0131(3) -0.19679(18) 0.0593(9) Uani 1 1 d . . . . .
H21 H 0.052006 -0.057767 -0.196898 0.071 Uiso 1 1 calc R . . . .
C22 C 0.09474(14) 0.0470(3) -0.22967(18) 0.0568(9) Uani 1 1 d . . . . .
H22 H 0.110330 0.000695 -0.253174 0.068 Uiso 1 1 calc R . . . .
C23 C 0.10633(12) 0.1505(3) -0.22757(16) 0.0473(7) Uani 1 1 d . . . . .
C24 C 0.08351(12) 0.2196(2) -0.19577(15) 0.0426(7) Uani 1 1 d . . . . .
H24 H 0.091645 0.290373 -0.195858 0.051 Uiso 1 1 calc R . . . .
N25 N 0.14378(14) 0.1875(3) -0.26180(19) 0.0718(9) Uani 1 1 d . . . . .
O26 O 0.16248(19) 0.1272(3) -0.2917(3) 0.142(2) Uani 1 1 d . . . . .
O27 O 0.15521(13) 0.2776(3) -0.25828(18) 0.0838(9) Uani 1 1 d . . . . .
N32 N 0.09724(9) 0.41631(18) 0.03969(12) 0.0403(6) Uani 1 1 d . . . . .
C33 C 0.06806(13) 0.4840(2) 0.00011(17) 0.0535(8) Uani 1 1 d . . . . .
H33 H 0.047343 0.459706 -0.038813 0.064 Uiso 1 1 calc R . . . .
C34 C 0.06706(14) 0.5865(3) 0.0137(2) 0.0579(9) Uani 1 1 d . . . . .
H34 H 0.046053 0.632263 -0.015135 0.069 Uiso 1 1 calc R . . . .
C35 C 0.09694(16) 0.6214(3) 0.0697(2) 0.0644(10) Uani 1 1 d . . . . .
H35 H 0.097022 0.692077 0.080189 0.077 Uiso 1 1 calc R . . . .
C36 C 0.12703(15) 0.5533(3) 0.11100(18) 0.0603(9) Uani 1 1 d . . . . .
H36 H 0.147913 0.576124 0.150218 0.072 Uiso 1 1 calc R . . . .
C37 C 0.12599(11) 0.4517(2) 0.09387(14) 0.0385(6) Uani 1 1 d . . . . .
N38 N 0.15491(9) 0.37549(18) 0.13332(12) 0.0391(5) Uani 1 1 d . . . . .
N39 N 0.14848(10) 0.27523(19) 0.11270(12) 0.0400(6) Uani 1 1 d . . . . .
C40 C 0.17876(12) 0.2194(3) 0.15787(17) 0.0493(8) Uani 1 1 d . . . . .
C41 C 0.20471(14) 0.2832(3) 0.20628(17) 0.0581(9) Uani 1 1 d . . . . .
H41 H 0.228815 0.262206 0.243524 0.070 Uiso 1 1 calc R . . . .
C42 C 0.18936(12) 0.3808(3) 0.19067(16) 0.0511(8) Uani 1 1 d . . . . .
C43 C 0.18183(18) 0.1061(3) 0.1527(2) 0.0810(13) Uani 1 1 d . . . . .
H43A H 0.147581 0.078037 0.137019 0.121 Uiso 1 1 calc GR . . . .
H43B H 0.197011 0.077138 0.194662 0.121 Uiso 1 1 calc GR . . . .
H43C H 0.202909 0.088545 0.123048 0.121 Uiso 1 1 calc GR . . . .
C44 C 0.20628(17) 0.4754(4) 0.2282(2) 0.0804(13) Uani 1 1 d . . . . .
H44A H 0.221584 0.522733 0.202870 0.121 Uiso 1 1 calc GR . . . .
H44B H 0.231441 0.457451 0.267239 0.121 Uiso 1 1 calc GR . . . .
H44C H 0.176939 0.508276 0.239335 0.121 Uiso 1 1 calc GR . . . .
S45 S 0.01895(3) 0.22411(6) 0.13391(4) 0.0450(2) Uani 1 1 d . . . . .
O46 O 0.03280(9) 0.25387(16) 0.07498(11) 0.0449(5) Uani 1 1 d . . . . .
O47 O 0.03938(14) 0.12515(19) 0.15644(13) 0.0795(9) Uani 1 1 d . . . . .
O48 O -0.03418(11) 0.2363(3) 0.12901(17) 0.0856(11) Uani 1 1 d . . . . .
C49 C 0.04885(11) 0.3141(2) 0.19226(13) 0.0374(6) Uani 1 1 d . . . . .
C50 C 0.03767(13) 0.4176(2) 0.18462(16) 0.0467(7) Uani 1 1 d . . . . .
H50 H 0.015774 0.441504 0.146385 0.056 Uiso 1 1 calc R . . . .
C51 C 0.05819(14) 0.4860(3) 0.23225(17) 0.0555(9) Uani 1 1 d . . . . .
H51 H 0.050877 0.556943 0.226384 0.067 Uiso 1 1 calc R . . . .
C52 C 0.08933(13) 0.4518(3) 0.28845(16) 0.0524(8) Uani 1 1 d . . . . .
H52 H 0.102834 0.498069 0.322082 0.063 Uiso 1 1 calc R . . . .
C53 C 0.10029(11) 0.3481(2) 0.29433(14) 0.0425(7) Uani 1 1 d . . . . .
C54 C 0.08108(12) 0.2788(2) 0.24754(15) 0.0407(7) Uani 1 1 d . . . . .
H54 H 0.089629 0.208257 0.252822 0.049 Uiso 1 1 calc R . . . .
N55 N 0.13354(12) 0.3107(3) 0.35390(16) 0.0649(8) Uani 1 1 d . . . . .
O56 O 0.14823(12) 0.2223(2) 0.35559(16) 0.0775(9) Uani 1 1 d . . . . .
O57 O 0.14449(16) 0.3683(3) 0.39928(17) 0.1149(14) 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 N2 2.188(2) . ?
Fe1 N9 2.186(3) . ?
Fe1 O16 2.103(2) . ?
Fe1 N32 2.191(2) . ?
Fe1 N39 2.186(3) . ?
Fe1 O46 2.114(2) . ?
N2 C3 1.347(4) . ?
N2 C7 1.321(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.372(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.371(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.382(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.382(4) . ?
C7 N8 1.421(4) . ?
N8 N9 1.384(4) . ?
N8 C12 1.373(4) . ?
N9 C10 1.324(4) . ?
C10 C11 1.390(5) . ?
C10 C13 1.492(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.359(6) . ?
C12 C14 1.503(6) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
S15 O16 1.464(2) . ?
S15 O17 1.446(3) . ?
S15 O18 1.432(3) . ?
S15 C19 1.776(3) . ?
C19 C20 1.391(4) . ?
C19 C24 1.381(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.378(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.377(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.385(5) . ?
C23 C24 1.366(5) . ?
C23 N25 1.469(4) . ?
C24 H24 0.9500 . ?
N25 O26 1.203(5) . ?
N25 O27 1.213(5) . ?
N32 C33 1.349(4) . ?
N32 C37 1.328(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.372(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.367(6) . ?
C35 H35 0.9500 . ?
C35 C36 1.382(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.377(4) . ?
C37 N38 1.420(4) . ?
N38 N39 1.381(3) . ?
N38 C42 1.368(4) . ?
N39 C40 1.335(4) . ?
C40 C41 1.392(5) . ?
C40 C43 1.487(6) . ?
C41 H41 0.9500 . ?
C41 C42 1.358(5) . ?
C42 C44 1.491(5) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
S45 O46 1.462(2) . ?
S45 O47 1.444(3) . ?
S45 O48 1.425(3) . ?
S45 C49 1.775(3) . ?
C49 C50 1.386(4) . ?
C49 C54 1.384(4) . ?
C50 H50 0.9500 . ?
C50 C51 1.377(5) . ?
C51 H51 0.9500 . ?
C51 C52 1.380(5) . ?
C52 H52 0.9500 . ?
C52 C53 1.386(5) . ?
C53 C54 1.366(4) . ?
C53 N55 1.471(4) . ?
C54 H54 0.9500 . ?
N55 O56 1.218(4) . ?
N55 O57 1.217(5) . ?

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 N32 171.21(9) . . ?
N9 Fe1 N2 73.60(9) . . ?
N9 Fe1 N32 101.10(10) . . ?
O16 Fe1 N2 87.96(9) . . ?
O16 Fe1 N9 92.42(9) . . ?
O16 Fe1 N32 99.39(9) . . ?
O16 Fe1 N39 171.43(9) . . ?
O16 Fe1 O46 84.93(9) . . ?
N39 Fe1 N2 99.95(9) . . ?
N39 Fe1 N9 92.98(10) . . ?
N39 Fe1 N32 73.02(9) . . ?
O46 Fe1 N2 98.79(9) . . ?
O46 Fe1 N9 172.06(9) . . ?
O46 Fe1 N32 86.73(9) . . ?
O46 Fe1 N39 90.57(9) . . ?
C3 N2 Fe1 123.1(2) . . ?
C7 N2 Fe1 118.7(2) . . ?
C7 N2 C3 117.6(3) . . ?
N2 C3 H3 118.4 . . ?
N2 C3 C4 123.2(3) . . ?
C4 C3 H3 118.4 . . ?
C3 C4 H4 120.9 . . ?
C5 C4 C3 118.2(3) . . ?
C5 C4 H4 120.9 . . ?
C4 C5 H5 120.1 . . ?
C4 C5 C6 119.7(3) . . ?
C6 C5 H5 120.1 . . ?
C5 C6 H6 121.0 . . ?
C7 C6 C5 117.9(3) . . ?
C7 C6 H6 121.0 . . ?
N2 C7 C6 123.4(3) . . ?
N2 C7 N8 114.6(2) . . ?
C6 C7 N8 122.0(3) . . ?
N9 N8 C7 117.7(2) . . ?
C12 N8 C7 132.2(3) . . ?
C12 N8 N9 110.1(3) . . ?
N8 N9 Fe1 114.82(18) . . ?
C10 N9 Fe1 139.2(2) . . ?
C10 N9 N8 105.9(3) . . ?
N9 C10 C11 110.3(3) . . ?
N9 C10 C13 121.5(3) . . ?
C11 C10 C13 128.2(3) . . ?
C10 C11 H11 126.2 . . ?
C12 C11 C10 107.5(3) . . ?
C12 C11 H11 126.2 . . ?
N8 C12 C14 125.6(4) . . ?
C11 C12 N8 106.2(3) . . ?
C11 C12 C14 128.1(3) . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O16 S15 C19 105.54(13) . . ?
O17 S15 O16 111.90(15) . . ?
O17 S15 C19 106.04(15) . . ?
O18 S15 O16 111.02(18) . . ?
O18 S15 O17 115.6(2) . . ?
O18 S15 C19 105.96(15) . . ?
S15 O16 Fe1 144.28(15) . . ?
C20 C19 S15 120.1(2) . . ?
C24 C19 S15 119.7(2) . . ?
C24 C19 C20 120.1(3) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 C19 119.8(3) . . ?
C21 C20 H20 120.1 . . ?
C20 C21 H21 119.7 . . ?
C22 C21 C20 120.7(3) . . ?
C22 C21 H21 119.7 . . ?
C21 C22 H22 120.9 . . ?
C21 C22 C23 118.3(3) . . ?
C23 C22 H22 120.9 . . ?
C22 C23 N25 118.8(3) . . ?
C24 C23 C22 122.3(3) . . ?
C24 C23 N25 118.8(3) . . ?
C19 C24 H24 120.6 . . ?
C23 C24 C19 118.8(3) . . ?
C23 C24 H24 120.6 . . ?
O26 N25 C23 118.8(4) . . ?
O26 N25 O27 122.3(4) . . ?
O27 N25 C23 118.9(3) . . ?
C33 N32 Fe1 122.6(2) . . ?
C37 N32 Fe1 119.0(2) . . ?
C37 N32 C33 117.8(3) . . ?
N32 C33 H33 118.6 . . ?
N32 C33 C34 122.8(3) . . ?
C34 C33 H33 118.6 . . ?
C33 C34 H34 120.7 . . ?
C35 C34 C33 118.5(4) . . ?
C35 C34 H34 120.7 . . ?
C34 C35 H35 120.2 . . ?
C34 C35 C36 119.7(3) . . ?
C36 C35 H35 120.2 . . ?
C35 C36 H36 120.8 . . ?
C37 C36 C35 118.3(3) . . ?
C37 C36 H36 120.8 . . ?
N32 C37 C36 122.9(3) . . ?
N32 C37 N38 114.4(2) . . ?
C36 C37 N38 122.7(3) . . ?
N39 N38 C37 117.4(2) . . ?
C42 N38 C37 132.2(3) . . ?
C42 N38 N39 110.4(3) . . ?
N38 N39 Fe1 115.62(18) . . ?
C40 N39 Fe1 138.4(2) . . ?
C40 N39 N38 105.8(3) . . ?
N39 C40 C41 109.8(3) . . ?
N39 C40 C43 121.6(3) . . ?
C41 C40 C43 128.6(3) . . ?
C40 C41 H41 126.2 . . ?
C42 C41 C40 107.7(3) . . ?
C42 C41 H41 126.2 . . ?
N38 C42 C44 126.4(4) . . ?
C41 C42 N38 106.4(3) . . ?
C41 C42 C44 127.2(3) . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O46 S45 C49 106.05(13) . . ?
O47 S45 O46 112.07(16) . . ?
O47 S45 C49 106.14(15) . . ?
O48 S45 O46 111.41(19) . . ?
O48 S45 O47 115.1(2) . . ?
O48 S45 C49 105.23(15) . . ?
S45 O46 Fe1 144.84(15) . . ?
C50 C49 S45 120.7(2) . . ?
C54 C49 S45 118.9(2) . . ?
C54 C49 C50 120.3(3) . . ?
C49 C50 H50 119.9 . . ?
C51 C50 C49 120.3(3) . . ?
C51 C50 H50 119.9 . . ?
C50 C51 H51 119.8 . . ?
C50 C51 C52 120.3(3) . . ?
C52 C51 H51 119.8 . . ?
C51 C52 H52 121.0 . . ?
C51 C52 C53 118.0(3) . . ?
C53 C52 H52 121.0 . . ?
C52 C53 N55 118.6(3) . . ?
C54 C53 C52 122.9(3) . . ?
C54 C53 N55 118.5(3) . . ?
C49 C54 H54 120.9 . . ?
C53 C54 C49 118.2(3) . . ?
C53 C54 H54 120.9 . . ?
O56 N55 C53 118.0(3) . . ?
O57 N55 C53 119.0(4) . . ?
O57 N55 O56 123.1(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N2 C3 C4 170.6(3) . . . . ?
Fe1 N2 C7 C6 -170.0(3) . . . . ?
Fe1 N2 C7 N8 9.0(3) . . . . ?
Fe1 N9 C10 C11 175.4(3) . . . . ?
Fe1 N9 C10 C13 -4.9(6) . . . . ?
Fe1 N32 C33 C34 171.1(3) . . . . ?
Fe1 N32 C37 C36 -171.4(3) . . . . ?
Fe1 N32 C37 N38 7.5(3) . . . . ?
Fe1 N39 C40 C41 -174.9(3) . . . . ?
Fe1 N39 C40 C43 5.4(6) . . . . ?
N2 C3 C4 C5 -0.7(6) . . . . ?
N2 C7 N8 N9 -8.7(4) . . . . ?
N2 C7 N8 C12 172.8(3) . . . . ?
C3 N2 C7 C6 0.8(5) . . . . ?
C3 N2 C7 N8 179.7(3) . . . . ?
C3 C4 C5 C6 0.1(6) . . . . ?
C4 C5 C6 C7 0.8(6) . . . . ?
C5 C6 C7 N2 -1.3(5) . . . . ?
C5 C6 C7 N8 179.8(3) . . . . ?
C6 C7 N8 N9 170.3(3) . . . . ?
C6 C7 N8 C12 -8.2(5) . . . . ?
C7 N2 C3 C4 0.3(5) . . . . ?
C7 N8 N9 Fe1 4.3(3) . . . . ?
C7 N8 N9 C10 -178.4(3) . . . . ?
C7 N8 C12 C11 178.7(3) . . . . ?
C7 N8 C12 C14 -3.0(6) . . . . ?
N8 N9 C10 C11 -0.8(4) . . . . ?
N8 N9 C10 C13 178.9(3) . . . . ?
N9 N8 C12 C11 0.1(4) . . . . ?
N9 N8 C12 C14 178.5(4) . . . . ?
N9 C10 C11 C12 0.9(5) . . . . ?
C10 C11 C12 N8 -0.6(4) . . . . ?
C10 C11 C12 C14 -178.9(5) . . . . ?
C12 N8 N9 Fe1 -176.9(2) . . . . ?
C12 N8 N9 C10 0.4(4) . . . . ?
C13 C10 C11 C12 -178.8(4) . . . . ?
S15 C19 C20 C21 176.3(3) . . . . ?
S15 C19 C24 C23 -177.1(2) . . . . ?
O16 S15 C19 C20 65.2(3) . . . . ?
O16 S15 C19 C24 -117.7(3) . . . . ?
O17 S15 O16 Fe1 -43.6(3) . . . . ?
O17 S15 C19 C20 -175.9(3) . . . . ?
O17 S15 C19 C24 1.1(3) . . . . ?
O18 S15 O16 Fe1 -174.3(2) . . . . ?
O18 S15 C19 C20 -52.6(3) . . . . ?
O18 S15 C19 C24 124.5(3) . . . . ?
C19 S15 O16 Fe1 71.3(2) . . . . ?
C19 C20 C21 C22 0.1(6) . . . . ?
C20 C19 C24 C23 0.0(5) . . . . ?
C20 C21 C22 C23 1.2(6) . . . . ?
C21 C22 C23 C24 -2.0(6) . . . . ?
C21 C22 C23 N25 179.3(4) . . . . ?
C22 C23 C24 C19 1.4(5) . . . . ?
C22 C23 N25 O26 1.5(6) . . . . ?
C22 C23 N25 O27 -177.6(4) . . . . ?
C24 C19 C20 C21 -0.7(5) . . . . ?
C24 C23 N25 O26 -177.3(5) . . . . ?
C24 C23 N25 O27 3.6(6) . . . . ?
N25 C23 C24 C19 -179.9(3) . . . . ?
N32 C33 C34 C35 0.1(6) . . . . ?
N32 C37 N38 N39 -2.6(4) . . . . ?
N32 C37 N38 C42 178.0(3) . . . . ?
C33 N32 C37 C36 0.2(5) . . . . ?
C33 N32 C37 N38 179.0(3) . . . . ?
C33 C34 C35 C36 -0.2(6) . . . . ?
C34 C35 C36 C37 0.3(6) . . . . ?
C35 C36 C37 N32 -0.3(5) . . . . ?
C35 C36 C37 N38 -179.1(3) . . . . ?
C36 C37 N38 N39 176.3(3) . . . . ?
C36 C37 N38 C42 -3.2(5) . . . . ?
C37 N32 C33 C34 0.0(5) . . . . ?
C37 N38 N39 Fe1 -3.4(3) . . . . ?
C37 N38 N39 C40 -179.1(3) . . . . ?
C37 N38 C42 C41 179.5(3) . . . . ?
C37 N38 C42 C44 -0.3(6) . . . . ?
N38 N39 C40 C41 -0.8(4) . . . . ?
N38 N39 C40 C43 179.5(4) . . . . ?
N39 N38 C42 C41 0.0(4) . . . . ?
N39 N38 C42 C44 -179.8(3) . . . . ?
N39 C40 C41 C42 0.8(4) . . . . ?
C40 C41 C42 N38 -0.5(4) . . . . ?
C40 C41 C42 C44 179.4(4) . . . . ?
C42 N38 N39 Fe1 176.2(2) . . . . ?
C42 N38 N39 C40 0.5(3) . . . . ?
C43 C40 C41 C42 -179.5(4) . . . . ?
S45 C49 C50 C51 175.2(3) . . . . ?
S45 C49 C54 C53 -174.4(2) . . . . ?
O46 S45 C49 C50 60.2(3) . . . . ?
O46 S45 C49 C54 -123.9(2) . . . . ?
O47 S45 O46 Fe1 -37.4(3) . . . . ?
O47 S45 C49 C50 179.5(3) . . . . ?
O47 S45 C49 C54 -4.6(3) . . . . ?
O48 S45 O46 Fe1 -168.0(2) . . . . ?
O48 S45 C49 C50 -58.0(3) . . . . ?
O48 S45 C49 C54 117.9(3) . . . . ?
C49 S45 O46 Fe1 78.0(3) . . . . ?
C49 C50 C51 C52 -1.2(5) . . . . ?
C50 C49 C54 C53 1.5(4) . . . . ?
C50 C51 C52 C53 1.9(5) . . . . ?
C51 C52 C53 C54 -1.0(5) . . . . ?
C51 C52 C53 N55 179.8(3) . . . . ?
C52 C53 C54 C49 -0.7(5) . . . . ?
C52 C53 N55 O56 -170.7(3) . . . . ?
C52 C53 N55 O57 10.4(5) . . . . ?
C54 C49 C50 C51 -0.6(5) . . . . ?
C54 C53 N55 O56 10.1(5) . . . . ?
C54 C53 N55 O57 -168.8(4) . . . . ?
N55 C53 C54 C49 178.4(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.703(3)
2 0.297(3)


####################################################################### 
# 
# 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_yg010
_database_code_depnum_ccdc_archive 'CCDC 2000065'
loop_
_audit_author_name
_audit_author_address
'Kristof Van Hecke'
;Ghent University
Belgium
;
_audit_update_record             
;
2020-04-29 deposited with the CCDC.	2020-07-21 downloaded from the CCDC.
;
_audit_creation_date             2016-07-11
_audit_creation_method           
;
Olex2 1.2
(compiled Feb 16 2016 13:09:46 for OlexSys, GUI svn.r5155)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C38 H36 Fe N6 O10 S2, C4 H10 O'
_chemical_formula_sum            'C42 H46 Fe N6 O11 S2'
_chemical_formula_weight         930.82
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C42 H46 Fe N6 O11 S2'
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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.5554(4)
_cell_length_b                   15.3850(4)
_cell_length_c                   22.1022(7)
_cell_angle_alpha                90
_cell_angle_beta                 96.438(3)
_cell_angle_gamma                90
_cell_volume                     4242.4(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8613
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      25.7990
_cell_measurement_theta_min      3.0680
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.522
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.997
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
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_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       'rect. Prism'
_exptl_crystal_F_000             1944
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 31 0.0421
1 0 -31 0.0167
8 -18 -9 0.1232
-5 13 -22 0.0647
-8 19 3 0.1242
4 -7 -29 0.0423
18 1 -5 0.0506
-18 -1 5 0.0506
0 21 6 0.1291
0 -21 -6 0.1291
-5 -21 -5 0.1241
-13 0 -19 0.0402

_exptl_crystal_size_max          0.267
_exptl_crystal_size_mid          0.101
_exptl_crystal_size_min          0.064
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0051 -0.9854 31.0114 -0.9884 0.0547 -0.1589
0.9943 -0.0145 -31.0116 0.9710 -0.0260 0.2240
7.9918 -18.0037 -9.0045 0.0477 -0.0087 0.9737
-4.9993 12.9894 -22.0074 0.8593 -0.0247 -0.5009
-7.9927 19.0009 3.0023 0.1514 0.0155 -0.9748
3.9921 -7.0133 -29.0113 0.8168 -0.0215 0.5646
17.9912 0.9995 -5.0066 0.0278 0.9130 0.4507
-17.9912 -0.9995 5.0066 -0.0278 -0.9130 -0.4507
0.0046 21.0032 6.0011 0.0139 0.4677 -0.8695
-0.0046 -21.0032 -6.0011 -0.0139 -0.4677 0.8695
-5.0022 -21.0032 -4.9995 -0.0067 -0.7163 0.7358
-12.9974 -0.0102 -19.0035 0.7008 -0.6994 -0.2093

_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1015
_diffrn_reflns_av_unetI/netI     0.1138
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.891
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            48555
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.891
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.609
_diffrn_reflns_theta_min         2.648
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4839
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.891
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -15.00  84.00   1.00   30.00    --   10.25  40.00 142.00   99
  2  ω    -64.00  35.00   1.00   30.00    --   10.25 -40.00 -11.00   99
  3  ω    -66.00  43.00   1.00   30.00    --   10.25 -77.00 -60.00  109
  4  ω    -17.00  41.00   1.00   30.00    --  -10.95  38.00-120.00   58
  5  ω    -57.00 -10.00   1.00   30.00    --  -10.95 108.00 -69.92   47
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0077758000
_diffrn_orient_matrix_UB_12      0.0096837000
_diffrn_orient_matrix_UB_13      -0.0315644000
_diffrn_orient_matrix_UB_21      0.0502285000
_diffrn_orient_matrix_UB_22      0.0215609000
_diffrn_orient_matrix_UB_23      0.0024400000
_diffrn_orient_matrix_UB_31      0.0254733000
_diffrn_orient_matrix_UB_32      -0.0395800000
_diffrn_orient_matrix_UB_33      -0.0063864000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6218
_reflns_number_total             10644
_reflns_odcompleteness_completeness 99.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_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 (Sheldrick, 2015)'
_refine_diff_density_max         0.511
_refine_diff_density_min         -0.627
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     571
_refine_ls_number_reflns         10644
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1334
_refine_ls_R_factor_gt           0.0638
_refine_ls_restrained_S_all      1.038
_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)+(0.0590P)²+1.4695P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1308
_refine_ls_wR_factor_ref         0.1643
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C39(H39A,H39B), C41(H41A,H41B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C12(H12), C13(H13), C14(H14),
 C15(H15A), C17(H17), C22(H22), C23(H23), C25(H25), C26(H26), C27(H27),
 C28(H28), C31(H31), C32(H32), C34(H34), C35(H35), C36(H36), C37(H37)
2.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C19(H19A,H19B,H19C), C20(H20A,H20B,
 H20C), C40(H40A,H40B,H40C), C42(H42A,H42B,H42C)
;
_atom_sites_solution_hydrogens   mixed
_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 0.49978(4) 0.25213(3) 0.80014(2) 0.02227(14) Uani 1 1 d . . . . .
S1 S 0.49846(7) 0.10705(5) 0.67928(4) 0.0248(2) Uani 1 1 d . . . . .
S2 S 0.48235(7) 0.42614(5) 0.70673(4) 0.0252(2) Uani 1 1 d . . . . .
O11 O 0.51194(19) 0.14213(14) 0.74200(10) 0.0270(5) Uani 1 1 d . . . . .
O12 O 0.55973(19) 0.15632(15) 0.63862(11) 0.0315(6) Uani 1 1 d . . . . .
O13 O 0.51824(19) 0.01459(14) 0.67927(11) 0.0306(6) Uani 1 1 d . . . . .
O14 O -0.1963(2) 0.18283(17) 0.56060(12) 0.0376(6) Uani 1 1 d . . . . .
O15 O -0.2313(2) 0.10570(17) 0.64246(12) 0.0356(6) Uani 1 1 d . . . . .
O16 O 0.46829(19) 0.33605(14) 0.72704(11) 0.0266(5) Uani 1 1 d . . . . .
O17 O 0.40665(19) 0.44371(15) 0.65303(11) 0.0314(6) Uani 1 1 d . . . . .
O18 O 0.4815(2) 0.48919(15) 0.75487(11) 0.0335(6) Uani 1 1 d . . . . .
O19 O 1.1371(2) 0.39624(16) 0.59525(12) 0.0374(6) Uani 1 1 d . . . . .
O20 O 1.2034(2) 0.46343(16) 0.68167(12) 0.0330(6) Uani 1 1 d . . . . .
N1 N 0.6732(2) 0.27033(17) 0.80405(13) 0.0251(6) Uani 1 1 d . . . . .
N2 N 0.6485(2) 0.36927(16) 0.88038(12) 0.0247(6) Uani 1 1 d . . . . .
N3 N 0.5401(2) 0.35198(17) 0.86926(13) 0.0245(6) Uani 1 1 d . . . . .
N4 N 0.3261(2) 0.23330(16) 0.79874(13) 0.0244(6) Uani 1 1 d . . . . .
N5 N 0.3736(2) 0.14780(17) 0.88373(13) 0.0250(6) Uani 1 1 d . . . . .
N6 N 0.4784(2) 0.16672(17) 0.87543(13) 0.0260(6) Uani 1 1 d . . . . .
C1 C 0.7161(3) 0.3359(2) 0.83871(15) 0.0251(8) Uani 1 1 d . . . . .
C2 C 0.7347(3) 0.2350(2) 0.76480(16) 0.0290(8) Uani 1 1 d . . . . .
H2 H 0.7054 0.1892 0.7393 0.035 Uiso 1 1 calc R . . . .
C3 C 0.8378(3) 0.2612(2) 0.75929(17) 0.0298(8) Uani 1 1 d . . . . .
H3 H 0.8796 0.2327 0.7320 0.036 Uiso 1 1 calc R . . . .
C4 C 0.8791(3) 0.3302(2) 0.79438(17) 0.0311(8) Uani 1 1 d . . . . .
H4 H 0.9496 0.3504 0.7910 0.037 Uiso 1 1 calc R . . . .
C5 C 0.8176(3) 0.3694(2) 0.83431(16) 0.0274(8) Uani 1 1 d . . . . .
H5 H 0.8438 0.4179 0.8581 0.033 Uiso 1 1 calc R . . . .
C6 C 0.6727(3) 0.4088(2) 0.93630(16) 0.0284(8) Uani 1 1 d . . . . .
C7 C 0.5772(3) 0.4183(2) 0.95929(17) 0.0304(8) Uani 1 1 d . . . . .
H7 H 0.5666 0.4445 0.9971 0.036 Uiso 1 1 calc R . . . .
C8 C 0.4973(3) 0.3826(2) 0.91723(16) 0.0262(8) Uani 1 1 d . . . . .
C9 C 0.7828(3) 0.4313(2) 0.96416(18) 0.0380(9) Uani 1 1 d . . . . .
H9A H 0.8307 0.3819 0.9602 0.057 Uiso 1 1 calc GR . . . .
H9B H 0.7812 0.4451 1.0073 0.057 Uiso 1 1 calc GR . . . .
H9C H 0.8089 0.4819 0.9432 0.057 Uiso 1 1 calc GR . . . .
C10 C 0.3801(3) 0.3738(2) 0.92222(18) 0.0323(9) Uani 1 1 d . . . . .
H10A H 0.3416 0.3647 0.8816 0.048 Uiso 1 1 calc GR . . . .
H10B H 0.3538 0.4269 0.9400 0.048 Uiso 1 1 calc GR . . . .
H10C H 0.3679 0.3241 0.9483 0.048 Uiso 1 1 calc GR . . . .
C11 C 0.2923(3) 0.1769(2) 0.83822(16) 0.0258(8) Uani 1 1 d . . . . .
C12 C 0.2520(3) 0.2664(2) 0.75575(16) 0.0274(8) Uani 1 1 d . . . . .
H12 H 0.2749 0.3060 0.7268 0.033 Uiso 1 1 calc R . . . .
C13 C 0.1454(3) 0.2456(2) 0.75199(17) 0.0291(8) Uani 1 1 d . . . . .
H13 H 0.0951 0.2724 0.7225 0.035 Uiso 1 1 calc R . . . .
C14 C 0.1124(3) 0.1844(2) 0.79218(18) 0.0323(9) Uani 1 1 d . . . . .
H14 H 0.0394 0.1670 0.7894 0.039 Uiso 1 1 calc R . . . .
C15 C 0.1864(3) 0.1491(2) 0.83605(17) 0.0312(8) Uani 1 1 d . . . . .
H15A H 0.1658 0.1071 0.8640 0.037 Uiso 1 1 calc R . . . .
C16 C 0.3678(3) 0.1104(2) 0.93947(16) 0.0298(8) Uani 1 1 d . . . . .
C17 C 0.4709(3) 0.1055(2) 0.96657(16) 0.0316(8) Uani 1 1 d . . . . .
H17 H 0.4935 0.0826 1.0058 0.038 Uiso 1 1 calc R . . . .
C18 C 0.5367(3) 0.1404(2) 0.92603(16) 0.0290(8) Uani 1 1 d . . . . .
C19 C 0.2671(3) 0.0817(2) 0.96403(18) 0.0391(10) Uani 1 1 d . . . . .
H19A H 0.2141 0.1287 0.9592 0.059 Uiso 1 1 calc GR . . . .
H19B H 0.2829 0.0673 1.0073 0.059 Uiso 1 1 calc GR . . . .
H19C H 0.2383 0.0303 0.9416 0.059 Uiso 1 1 calc GR . . . .
C20 C 0.6557(3) 0.1510(2) 0.93455(18) 0.0358(9) Uani 1 1 d . . . . .
H20A H 0.6852 0.1346 0.8970 0.054 Uiso 1 1 calc GR . . . .
H20B H 0.6863 0.1137 0.9680 0.054 Uiso 1 1 calc GR . . . .
H20C H 0.6735 0.2118 0.9443 0.054 Uiso 1 1 calc GR . . . .
C21 C 0.3610(3) 0.1224(2) 0.65304(15) 0.0247(7) Uani 1 1 d . . . . .
C22 C 0.3266(3) 0.1901(2) 0.61524(16) 0.0278(8) Uani 1 1 d . . . . .
H22 H 0.3769 0.2297 0.6016 0.033 Uiso 1 1 calc R . . . .
C23 C 0.2179(3) 0.2003(2) 0.59718(16) 0.0293(8) Uani 1 1 d . . . . .
H23 H 0.1942 0.2462 0.5703 0.035 Uiso 1 1 calc R . . . .
C24 C 0.1424(3) 0.1437(2) 0.61804(15) 0.0259(8) Uani 1 1 d . . . . .
C25 C 0.1800(3) 0.0751(2) 0.65681(16) 0.0299(8) Uani 1 1 d . . . . .
H25 H 0.1303 0.0358 0.6714 0.036 Uiso 1 1 calc R . . . .
C26 C 0.2874(3) 0.0644(2) 0.67379(16) 0.0288(8) Uani 1 1 d . . . . .
H26 H 0.3119 0.0175 0.6997 0.035 Uiso 1 1 calc R . . . .
C27 C 0.0276(3) 0.1580(2) 0.60126(16) 0.0286(8) Uani 1 1 d . . . . .
H27 H 0.0082 0.1995 0.5702 0.034 Uiso 1 1 calc R . . . .
C28 C -0.0523(3) 0.1186(2) 0.62518(16) 0.0289(8) Uani 1 1 d . . . . .
H28 H -0.0360 0.0758 0.6558 0.035 Uiso 1 1 calc R . . . .
C29 C -0.1654(3) 0.1395(2) 0.60539(17) 0.0294(8) Uani 1 1 d . . . . .
C30 C 0.6123(3) 0.4282(2) 0.68267(15) 0.0233(7) Uani 1 1 d . . . . .
C31 C 0.6383(3) 0.3680(2) 0.64008(16) 0.0289(8) Uani 1 1 d . . . . .
H31 H 0.5859 0.3281 0.6227 0.035 Uiso 1 1 calc R . . . .
C32 C 0.7408(3) 0.3664(2) 0.62303(16) 0.0285(8) Uani 1 1 d . . . . .
H32 H 0.7580 0.3262 0.5929 0.034 Uiso 1 1 calc R . . . .
C33 C 0.8195(3) 0.4232(2) 0.64968(16) 0.0251(7) Uani 1 1 d . . . . .
C34 C 0.7906(3) 0.4853(2) 0.69162(16) 0.0287(8) Uani 1 1 d . . . . .
H34 H 0.8420 0.5265 0.7084 0.034 Uiso 1 1 calc R . . . .
C35 C 0.6878(3) 0.4870(2) 0.70858(16) 0.0271(8) Uani 1 1 d . . . . .
H35 H 0.6691 0.5280 0.7377 0.033 Uiso 1 1 calc R . . . .
C36 C 0.9297(3) 0.4139(2) 0.63476(16) 0.0280(8) Uani 1 1 d . . . . .
H36 H 0.9396 0.3779 0.6009 0.034 Uiso 1 1 calc R . . . .
C37 C 1.0172(3) 0.4502(2) 0.66319(17) 0.0275(8) Uani 1 1 d . . . . .
H37 H 1.0117 0.4876 0.6969 0.033 Uiso 1 1 calc R . . . .
C38 C 1.1234(3) 0.4329(2) 0.64263(18) 0.0279(8) Uani 1 1 d . . . . .
O21 O 0.4907(3) 0.7176(3) 0.55515(18) 0.0835(12) Uani 1 1 d . . . . .
C39 C 0.4440(4) 0.7871(3) 0.5205(2) 0.0614(14) Uani 1 1 d . . . . .
H39A H 0.3831 0.7653 0.4922 0.074 Uiso 1 1 calc R . . . .
H39B H 0.4975 0.8123 0.4959 0.074 Uiso 1 1 calc R . . . .
C40 C 0.4053(5) 0.8555(4) 0.5597(3) 0.0837(18) Uani 1 1 d . . . . .
H40A H 0.4658 0.8786 0.5868 0.126 Uiso 1 1 calc GR . . . .
H40B H 0.3522 0.8307 0.5840 0.126 Uiso 1 1 calc GR . . . .
H40C H 0.3723 0.9025 0.5341 0.126 Uiso 1 1 calc GR . . . .
H15 H -0.302(6) 0.123(4) 0.638(3) 0.126 Uiso 1 1 d R . . . .
H20 H 1.269(5) 0.452(4) 0.668(3) 0.126 Uiso 1 1 d R . . . .
C41 C 0.5365(5) 0.6513(4) 0.5210(3) 0.0760(16) Uani 1 1 d . . . . .
H41A H 0.5995 0.6746 0.5031 0.091 Uiso 1 1 calc R . . . .
H41B H 0.4833 0.6316 0.4873 0.091 Uiso 1 1 calc R . . . .
C42 C 0.5690(5) 0.5779(4) 0.5613(3) 0.093(2) Uani 1 1 d . . . . .
H42A H 0.6244 0.5971 0.5933 0.139 Uiso 1 1 calc GR . . . .
H42B H 0.5976 0.5312 0.5376 0.139 Uiso 1 1 calc GR . . . .
H42C H 0.5068 0.5565 0.5799 0.139 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O11 2.141(2) . ?
Fe1 O16 2.071(2) . ?
Fe1 N1 2.187(3) . ?
Fe1 N3 2.185(3) . ?
Fe1 N4 2.196(3) . ?
Fe1 N6 2.161(3) . ?
S1 O11 1.479(2) . ?
S1 O12 1.459(2) . ?
S1 O13 1.444(2) . ?
S1 C21 1.773(4) . ?
S2 O16 1.474(2) . ?
S2 O17 1.460(3) . ?
S2 O18 1.441(2) . ?
S2 C30 1.772(3) . ?
O14 C29 1.220(4) . ?
O15 C29 1.334(4) . ?
O15 H15 0.93(7) . ?
O19 C38 1.219(4) . ?
O20 C38 1.334(4) . ?
O20 H20 0.93(7) . ?
N1 C1 1.342(4) . ?
N1 C2 1.340(4) . ?
N2 N3 1.382(4) . ?
N2 C1 1.417(4) . ?
N2 C6 1.381(4) . ?
N3 C8 1.328(4) . ?
N4 C11 1.333(4) . ?
N4 C12 1.353(4) . ?
N5 N6 1.380(4) . ?
N5 C11 1.422(4) . ?
N5 C16 1.369(4) . ?
N6 C18 1.330(4) . ?
C1 C5 1.388(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.374(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.380(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.375(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.362(5) . ?
C6 C9 1.489(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.401(5) . ?
C8 C10 1.494(5) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C15 1.393(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.369(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.389(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.377(5) . ?
C15 H15A 0.9500 . ?
C16 C17 1.366(5) . ?
C16 C19 1.497(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.393(5) . ?
C18 C20 1.493(5) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.375(5) . ?
C21 C26 1.399(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.388(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.402(5) . ?
C24 C25 1.407(5) . ?
C24 C27 1.464(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.368(5) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C27 C28 1.331(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.474(5) . ?
C30 C31 1.385(5) . ?
C30 C35 1.386(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.381(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.399(5) . ?
C33 C34 1.407(5) . ?
C33 C36 1.464(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.384(5) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C36 C37 1.327(5) . ?
C37 H37 0.9500 . ?
C37 C38 1.480(5) . ?
O21 C39 1.405(5) . ?
O21 C41 1.428(6) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.478(7) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.467(7) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 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
O11 Fe1 N1 89.27(10) . . ?
O11 Fe1 N3 161.58(10) . . ?
O11 Fe1 N4 91.41(9) . . ?
O11 Fe1 N6 90.28(10) . . ?
O16 Fe1 O11 92.56(9) . . ?
O16 Fe1 N1 93.05(10) . . ?
O16 Fe1 N3 96.67(10) . . ?
O16 Fe1 N4 88.21(10) . . ?
O16 Fe1 N6 161.89(10) . . ?
N1 Fe1 N4 178.54(11) . . ?
N3 Fe1 N1 74.39(10) . . ?
N3 Fe1 N4 104.74(10) . . ?
N6 Fe1 N1 104.87(11) . . ?
N6 Fe1 N3 85.89(10) . . ?
N6 Fe1 N4 73.84(11) . . ?
O11 S1 C21 105.24(15) . . ?
O12 S1 O11 112.02(14) . . ?
O12 S1 C21 106.87(15) . . ?
O13 S1 O11 110.97(14) . . ?
O13 S1 O12 114.14(15) . . ?
O13 S1 C21 106.98(15) . . ?
O16 S2 C30 104.70(14) . . ?
O17 S2 O16 109.42(14) . . ?
O17 S2 C30 106.87(15) . . ?
O18 S2 O16 113.40(14) . . ?
O18 S2 O17 114.69(15) . . ?
O18 S2 C30 107.03(15) . . ?
S1 O11 Fe1 147.40(15) . . ?
C29 O15 H15 118(4) . . ?
S2 O16 Fe1 143.61(15) . . ?
C38 O20 H20 110(4) . . ?
C1 N1 Fe1 116.9(2) . . ?
C2 N1 Fe1 124.5(2) . . ?
C2 N1 C1 116.8(3) . . ?
N3 N2 C1 117.7(3) . . ?
C6 N2 N3 111.0(3) . . ?
C6 N2 C1 130.9(3) . . ?
N2 N3 Fe1 113.96(19) . . ?
C8 N3 Fe1 136.5(2) . . ?
C8 N3 N2 105.6(3) . . ?
C11 N4 Fe1 117.7(2) . . ?
C11 N4 C12 117.4(3) . . ?
C12 N4 Fe1 124.3(2) . . ?
N6 N5 C11 117.3(3) . . ?
C16 N5 N6 110.8(3) . . ?
C16 N5 C11 131.5(3) . . ?
N5 N6 Fe1 115.7(2) . . ?
C18 N6 Fe1 136.8(2) . . ?
C18 N6 N5 105.5(3) . . ?
N1 C1 N2 114.3(3) . . ?
N1 C1 C5 123.5(3) . . ?
C5 C1 N2 122.1(3) . . ?
N1 C2 H2 118.1 . . ?
N1 C2 C3 123.7(3) . . ?
C3 C2 H2 118.1 . . ?
C2 C3 H3 120.9 . . ?
C2 C3 C4 118.3(3) . . ?
C4 C3 H3 120.9 . . ?
C3 C4 H4 120.1 . . ?
C5 C4 C3 119.7(3) . . ?
C5 C4 H4 120.1 . . ?
C1 C5 H5 121.1 . . ?
C4 C5 C1 117.9(3) . . ?
C4 C5 H5 121.1 . . ?
N2 C6 C9 125.0(3) . . ?
C7 C6 N2 105.5(3) . . ?
C7 C6 C9 129.5(3) . . ?
C6 C7 H7 126.1 . . ?
C6 C7 C8 107.8(3) . . ?
C8 C7 H7 126.1 . . ?
N3 C8 C7 110.2(3) . . ?
N3 C8 C10 121.1(3) . . ?
C7 C8 C10 128.6(3) . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N4 C11 N5 114.3(3) . . ?
N4 C11 C15 123.4(3) . . ?
C15 C11 N5 122.3(3) . . ?
N4 C12 H12 118.5 . . ?
N4 C12 C13 123.1(3) . . ?
C13 C12 H12 118.5 . . ?
C12 C13 H13 120.7 . . ?
C12 C13 C14 118.6(3) . . ?
C14 C13 H13 120.7 . . ?
C13 C14 H14 120.3 . . ?
C15 C14 C13 119.4(3) . . ?
C15 C14 H14 120.3 . . ?
C11 C15 H15A 121.0 . . ?
C14 C15 C11 118.0(3) . . ?
C14 C15 H15A 121.0 . . ?
N5 C16 C19 125.6(4) . . ?
C17 C16 N5 105.9(3) . . ?
C17 C16 C19 128.5(3) . . ?
C16 C17 H17 126.3 . . ?
C16 C17 C18 107.4(3) . . ?
C18 C17 H17 126.3 . . ?
N6 C18 C17 110.3(3) . . ?
N6 C18 C20 121.4(3) . . ?
C17 C18 C20 128.2(3) . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 S1 121.8(3) . . ?
C22 C21 C26 120.6(3) . . ?
C26 C21 S1 117.6(3) . . ?
C21 C22 H22 120.3 . . ?
C21 C22 C23 119.5(3) . . ?
C23 C22 H22 120.3 . . ?
C22 C23 H23 119.5 . . ?
C22 C23 C24 121.0(3) . . ?
C24 C23 H23 119.5 . . ?
C23 C24 C25 118.2(3) . . ?
C23 C24 C27 120.4(3) . . ?
C25 C24 C27 121.3(3) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 C24 120.7(3) . . ?
C26 C25 H25 119.7 . . ?
C21 C26 H26 120.0 . . ?
C25 C26 C21 120.0(3) . . ?
C25 C26 H26 120.0 . . ?
C24 C27 H27 116.7 . . ?
C28 C27 C24 126.5(3) . . ?
C28 C27 H27 116.7 . . ?
C27 C28 H28 119.1 . . ?
C27 C28 C29 121.8(3) . . ?
C29 C28 H28 119.1 . . ?
O14 C29 O15 123.3(3) . . ?
O14 C29 C28 124.7(3) . . ?
O15 C29 C28 112.1(3) . . ?
C31 C30 S2 119.2(3) . . ?
C31 C30 C35 121.0(3) . . ?
C35 C30 S2 119.8(3) . . ?
C30 C31 H31 120.1 . . ?
C32 C31 C30 119.7(3) . . ?
C32 C31 H31 120.1 . . ?
C31 C32 H32 119.7 . . ?
C31 C32 C33 120.6(3) . . ?
C33 C32 H32 119.7 . . ?
C32 C33 C34 118.6(3) . . ?
C32 C33 C36 119.0(3) . . ?
C34 C33 C36 122.3(3) . . ?
C33 C34 H34 119.7 . . ?
C35 C34 C33 120.6(3) . . ?
C35 C34 H34 119.7 . . ?
C30 C35 H35 120.3 . . ?
C34 C35 C30 119.4(3) . . ?
C34 C35 H35 120.3 . . ?
C33 C36 H36 116.4 . . ?
C37 C36 C33 127.3(3) . . ?
C37 C36 H36 116.4 . . ?
C36 C37 H37 119.8 . . ?
C36 C37 C38 120.4(3) . . ?
C38 C37 H37 119.8 . . ?
O19 C38 O20 123.4(3) . . ?
O19 C38 C37 124.5(3) . . ?
O20 C38 C37 112.2(3) . . ?
C39 O21 C41 115.1(4) . . ?
O21 C39 H39A 109.3 . . ?
O21 C39 H39B 109.3 . . ?
O21 C39 C40 111.6(4) . . ?
H39A C39 H39B 108.0 . . ?
C40 C39 H39A 109.3 . . ?
C40 C39 H39B 109.3 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O21 C41 H41A 109.8 . . ?
O21 C41 H41B 109.8 . . ?
O21 C41 C42 109.2(5) . . ?
H41A C41 H41B 108.3 . . ?
C42 C41 H41A 109.8 . . ?
C42 C41 H41B 109.8 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N1 C1 N2 16.1(4) . . . . ?
Fe1 N1 C1 C5 -163.4(3) . . . . ?
Fe1 N1 C2 C3 165.3(3) . . . . ?
Fe1 N3 C8 C7 154.1(3) . . . . ?
Fe1 N3 C8 C10 -23.8(5) . . . . ?
Fe1 N4 C11 N5 10.9(4) . . . . ?
Fe1 N4 C11 C15 -169.9(3) . . . . ?
Fe1 N4 C12 C13 172.3(2) . . . . ?
Fe1 N6 C18 C17 161.9(3) . . . . ?
Fe1 N6 C18 C20 -17.0(5) . . . . ?
S1 C21 C22 C23 -178.5(3) . . . . ?
S1 C21 C26 C25 177.6(3) . . . . ?
S2 C30 C31 C32 -177.1(3) . . . . ?
S2 C30 C35 C34 176.9(3) . . . . ?
O11 S1 C21 C22 100.5(3) . . . . ?
O11 S1 C21 C26 -77.5(3) . . . . ?
O12 S1 O11 Fe1 56.1(3) . . . . ?
O12 S1 C21 C22 -18.7(3) . . . . ?
O12 S1 C21 C26 163.3(3) . . . . ?
O13 S1 O11 Fe1 -175.0(2) . . . . ?
O13 S1 C21 C22 -141.4(3) . . . . ?
O13 S1 C21 C26 40.6(3) . . . . ?
O16 S2 C30 C31 53.7(3) . . . . ?
O16 S2 C30 C35 -123.3(3) . . . . ?
O17 S2 O16 Fe1 -161.9(2) . . . . ?
O17 S2 C30 C31 -62.3(3) . . . . ?
O17 S2 C30 C35 120.6(3) . . . . ?
O18 S2 O16 Fe1 -32.4(3) . . . . ?
O18 S2 C30 C31 174.4(3) . . . . ?
O18 S2 C30 C35 -2.7(3) . . . . ?
N1 C1 C5 C4 -3.4(5) . . . . ?
N1 C2 C3 C4 -2.7(5) . . . . ?
N2 N3 C8 C7 -0.7(4) . . . . ?
N2 N3 C8 C10 -178.6(3) . . . . ?
N2 C1 C5 C4 177.2(3) . . . . ?
N2 C6 C7 C8 1.2(4) . . . . ?
N3 N2 C1 N1 -19.2(4) . . . . ?
N3 N2 C1 C5 160.3(3) . . . . ?
N3 N2 C6 C7 -1.7(4) . . . . ?
N3 N2 C6 C9 176.0(3) . . . . ?
N4 C11 C15 C14 -2.5(5) . . . . ?
N4 C12 C13 C14 -3.3(5) . . . . ?
N5 N6 C18 C17 -0.3(4) . . . . ?
N5 N6 C18 C20 -179.3(3) . . . . ?
N5 C11 C15 C14 176.7(3) . . . . ?
N5 C16 C17 C18 0.0(4) . . . . ?
N6 N5 C11 N4 -12.2(4) . . . . ?
N6 N5 C11 C15 168.6(3) . . . . ?
N6 N5 C16 C17 -0.2(4) . . . . ?
N6 N5 C16 C19 179.8(3) . . . . ?
C1 N1 C2 C3 1.1(5) . . . . ?
C1 N2 N3 Fe1 12.8(3) . . . . ?
C1 N2 N3 C8 174.1(3) . . . . ?
C1 N2 C6 C7 -173.0(3) . . . . ?
C1 N2 C6 C9 4.7(5) . . . . ?
C2 N1 C1 N2 -178.5(3) . . . . ?
C2 N1 C1 C5 2.0(5) . . . . ?
C2 C3 C4 C5 1.2(5) . . . . ?
C3 C4 C5 C1 1.7(5) . . . . ?
C6 N2 N3 Fe1 -159.8(2) . . . . ?
C6 N2 N3 C8 1.5(3) . . . . ?
C6 N2 C1 N1 151.6(3) . . . . ?
C6 N2 C1 C5 -28.9(5) . . . . ?
C6 C7 C8 N3 -0.3(4) . . . . ?
C6 C7 C8 C10 177.4(3) . . . . ?
C9 C6 C7 C8 -176.4(3) . . . . ?
C11 N4 C12 C13 1.0(5) . . . . ?
C11 N5 N6 Fe1 7.7(3) . . . . ?
C11 N5 N6 C18 174.3(3) . . . . ?
C11 N5 C16 C17 -173.0(3) . . . . ?
C11 N5 C16 C19 6.9(6) . . . . ?
C12 N4 C11 N5 -177.3(3) . . . . ?
C12 N4 C11 C15 1.9(5) . . . . ?
C12 C13 C14 C15 2.6(5) . . . . ?
C13 C14 C15 C11 0.1(5) . . . . ?
C16 N5 N6 Fe1 -166.3(2) . . . . ?
C16 N5 N6 C18 0.3(3) . . . . ?
C16 N5 C11 N4 160.3(3) . . . . ?
C16 N5 C11 C15 -19.0(5) . . . . ?
C16 C17 C18 N6 0.2(4) . . . . ?
C16 C17 C18 C20 179.1(3) . . . . ?
C19 C16 C17 C18 -180.0(3) . . . . ?
C21 S1 O11 Fe1 -59.7(3) . . . . ?
C21 C22 C23 C24 1.5(5) . . . . ?
C22 C21 C26 C25 -0.4(5) . . . . ?
C22 C23 C24 C25 -1.3(5) . . . . ?
C22 C23 C24 C27 176.7(3) . . . . ?
C23 C24 C25 C26 0.3(5) . . . . ?
C23 C24 C27 C28 -168.5(3) . . . . ?
C24 C25 C26 C21 0.6(5) . . . . ?
C24 C27 C28 C29 178.8(3) . . . . ?
C25 C24 C27 C28 9.4(5) . . . . ?
C26 C21 C22 C23 -0.6(5) . . . . ?
C27 C24 C25 C26 -177.7(3) . . . . ?
C27 C28 C29 O14 11.7(6) . . . . ?
C27 C28 C29 O15 -168.1(3) . . . . ?
C30 S2 O16 Fe1 83.9(3) . . . . ?
C30 C31 C32 C33 1.9(5) . . . . ?
C31 C30 C35 C34 -0.1(5) . . . . ?
C31 C32 C33 C34 -3.6(5) . . . . ?
C31 C32 C33 C36 174.2(3) . . . . ?
C32 C33 C34 C35 3.5(5) . . . . ?
C32 C33 C36 C37 -166.8(3) . . . . ?
C33 C34 C35 C30 -1.7(5) . . . . ?
C33 C36 C37 C38 179.1(3) . . . . ?
C34 C33 C36 C37 10.9(6) . . . . ?
C35 C30 C31 C32 0.0(5) . . . . ?
C36 C33 C34 C35 -174.2(3) . . . . ?
C36 C37 C38 O19 10.7(5) . . . . ?
C36 C37 C38 O20 -170.3(3) . . . . ?
C39 O21 C41 C42 -172.5(5) . . . . ?
C41 O21 C39 C40 -176.1(5) . . . . ?

_olex2_exptl_crystal_mounting_method 'mounted on a nylon loop'
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.117
_oxdiff_exptl_absorpt_empirical_full_min 0.858

