# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1054574'
_audit_update_record             
;
2018-02-09 deposited with the CCDC.
2018-02-09 downloaded from the CCDC.
;
_audit_creation_date             2018-02-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H28 Fe3 N28 O2 S4, 2(C N S), H2 O'
_chemical_formula_sum            'C18 H30 Fe3 N30 O3 S6'
_chemical_formula_weight         1074.63
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   10.8419(3)
_cell_length_b                   11.7415(4)
_cell_length_c                   31.5503(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4016.4(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9901
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.267
_cell_measurement_theta_min      2.28
_shelx_estimated_absorpt_T_max   0.868
_shelx_estimated_absorpt_T_min   0.812
_exptl_absorpt_coefficient_mu    1.451
_exptl_absorpt_correction_T_max  0.6985
_exptl_absorpt_correction_T_min  0.5947
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick,1996)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.777
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2184
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0581
_diffrn_reflns_av_unetI/netI     0.0369
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            64948
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.595
_diffrn_reflns_theta_min         1.851
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.789
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.988
_reflns_number_gt                8126
_reflns_number_total             9202
_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       'SAINT v7.34A (Bruker, 200?)'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'SAINT v7.34A (Bruker, 200?)'
_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    'Bruker SHELXTL'
_refine_diff_density_max         0.495
_refine_diff_density_min         -0.489
_refine_diff_density_rms         0.067
_refine_ls_abs_structure_details 
;
 Flack x determined using 3282 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.015(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         9202
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0406
_refine_ls_R_factor_gt           0.0322
_refine_ls_restrained_S_all      1.029
_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)+(0.0379P)²+1.5114P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0726
_refine_ls_wR_factor_ref         0.0763
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups, All O(H,H,H,H,H,H,H,H,H,H) groups
 At 1.5 times of:
  All O(H,H,H,H,H,H) groups
2.a Riding coordinates:
 O3(H8A,H8B,H4A,H4B,H12A,H12B,H20A,H20B,H2A,H2B,H1A,H1B,H16A,H16B,H3A,H3B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9),
 C10(H10), C11(H11), C12(H12)
2.c X=CH2 refined with riding coordinates:
 N24(H24A,H24B)
;
_atom_sites_solution_hydrogens   mixed
_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 0.19625(5) 0.07730(5) 0.12057(2) 0.01793(12) Uani 1 1 d . . . . .
Fe2 Fe 0.32770(5) 0.11443(5) 0.23279(2) 0.02104(13) Uani 1 1 d . . . . .
Fe3 Fe 0.07153(6) 0.06240(5) 0.00701(2) 0.02338(13) Uani 1 1 d . . . . .
N1 N 0.3295(3) 0.1920(3) 0.13683(10) 0.0219(7) Uani 1 1 d . . . . .
N2 N 0.3751(3) 0.2120(3) 0.17682(10) 0.0229(7) Uani 1 1 d . . . . .
N3 N 0.4396(3) 0.3468(3) 0.13501(10) 0.0237(7) Uani 1 1 d . . . . .
N4 N 0.4916(3) 0.4519(3) 0.12316(12) 0.0290(8) Uani 1 1 d . . . . .
N5 N 0.0938(3) 0.1157(3) 0.17266(10) 0.0211(7) Uani 1 1 d . . . . .
N6 N 0.1395(3) 0.1355(3) 0.21278(10) 0.0207(7) Uani 1 1 d . . . . .
N7 N -0.0593(3) 0.1572(3) 0.21370(11) 0.0254(7) Uani 1 1 d . . . . .
N8 N -0.1775(3) 0.1835(3) 0.22925(12) 0.0329(8) Uani 1 1 d . . . . .
N9 N 0.2813(3) -0.0502(3) 0.15259(10) 0.0204(7) Uani 1 1 d . . . . .
N10 N 0.3281(3) -0.0395(3) 0.19317(10) 0.0212(7) Uani 1 1 d . . . . .
N11 N 0.3512(3) -0.2153(3) 0.17266(11) 0.0214(7) Uani 1 1 d . . . . .
N12 N 0.3872(3) -0.3312(3) 0.17424(12) 0.0289(8) Uani 1 1 d . . . . .
N13 N 0.1087(3) 0.2059(3) 0.09131(11) 0.0241(7) Uani 1 1 d . . . . .
N14 N 0.0654(4) 0.2049(3) 0.05116(11) 0.0277(8) Uani 1 1 d . . . . .
N15 N 0.0245(3) 0.3698(3) 0.07824(11) 0.0273(8) Uani 1 1 d . . . . .
N16 N -0.0206(4) 0.4816(3) 0.08122(12) 0.0358(9) Uani 1 1 d . . . . .
N17 N 0.0619(3) -0.0332(3) 0.10178(10) 0.0222(7) Uani 1 1 d . . . . .
N18 N 0.0159(3) -0.0432(3) 0.06065(11) 0.0252(8) Uani 1 1 d . . . . .
N19 N -0.0623(3) -0.1780(3) 0.09889(12) 0.0281(8) Uani 1 1 d . . . . .
N20 N -0.1254(4) -0.2799(3) 0.10872(14) 0.0389(10) Uani 1 1 d . . . . .
N21 N 0.2984(3) 0.0380(3) 0.06952(11) 0.0252(8) Uani 1 1 d . . . . .
N22 N 0.2543(3) 0.0252(3) 0.02913(11) 0.0286(8) Uani 1 1 d . . . . .
N23 N 0.4476(4) -0.0193(4) 0.02991(13) 0.0377(10) Uani 1 1 d . . . . .
N24 N 0.5656(4) -0.0471(4) 0.01524(14) 0.0534(13) Uani 1 1 d . . . . .
H24A H 0.577504 -0.061189 -0.011848 0.064 Uiso 1 1 calc R . . . .
H24B H 0.627809 -0.050478 0.033087 0.064 Uiso 1 1 calc R . . . .
N25 N 0.2789(4) 0.0128(4) 0.28427(12) 0.0412(10) Uani 1 1 d . . . . .
N26 N 0.3317(3) 0.2638(3) 0.27021(11) 0.0292(8) Uani 1 1 d . . . . .
N27 N 0.0687(4) -0.0760(3) -0.03458(11) 0.0300(8) Uani 1 1 d . . . . .
N28 N 0.1326(4) 0.1802(3) -0.03991(12) 0.0348(9) Uani 1 1 d . . . . .
N29 N 0.2705(4) 0.5259(4) 0.07360(12) 0.0355(9) Uani 1 1 d . . . . .
N30 N 0.0710(4) 0.6309(4) 0.16244(13) 0.0444(10) Uani 1 1 d . . . . .
S1 S 0.22193(12) -0.13431(12) 0.35069(4) 0.0394(3) Uani 1 1 d . . . . .
S2 S 0.31910(12) 0.45001(9) 0.32548(3) 0.0306(2) Uani 1 1 d . . . . .
S3 S 0.22783(13) 0.36970(11) -0.08220(4) 0.0394(3) Uani 1 1 d . . . . .
S4 S 0.07266(11) -0.25240(10) -0.09392(4) 0.0319(2) Uani 1 1 d . . . . .
S5 S 0.17300(12) 0.44459(11) 0.20549(4) 0.0379(3) Uani 1 1 d . . . . .
S6 S 0.23027(13) 0.73753(11) 0.03630(4) 0.0413(3) Uani 1 1 d . . . . .
C1 C 0.3715(4) 0.2737(4) 0.11223(13) 0.0244(9) Uani 1 1 d . . . . .
H1 H 0.355863 0.280010 0.082691 0.029 Uiso 1 1 calc R . . . .
C2 C 0.4390(4) 0.3066(4) 0.17494(13) 0.0247(9) Uani 1 1 d . . . . .
H2 H 0.478916 0.341684 0.198349 0.030 Uiso 1 1 calc R . . . .
C3 C -0.0249(4) 0.1290(4) 0.17407(13) 0.0241(8) Uani 1 1 d . . . . .
H3 H -0.079272 0.120284 0.150688 0.029 Uiso 1 1 calc R . . . .
C4 C 0.0452(4) 0.1606(4) 0.23673(14) 0.0261(9) Uani 1 1 d . . . . .
H4 H 0.049648 0.178608 0.266044 0.031 Uiso 1 1 calc R . . . .
C5 C 0.2975(4) -0.1563(3) 0.14075(12) 0.0238(8) Uani 1 1 d . . . . .
H5 H 0.275018 -0.186922 0.113975 0.029 Uiso 1 1 calc R . . . .
C6 C 0.3686(4) -0.1407(4) 0.20414(13) 0.0247(9) Uani 1 1 d . . . . .
H6 H 0.405014 -0.158480 0.230711 0.030 Uiso 1 1 calc R . . . .
C7 C 0.0105(4) -0.1147(3) 0.12395(14) 0.0245(8) Uani 1 1 d . . . . .
H7 H 0.022997 -0.127212 0.153393 0.029 Uiso 1 1 calc R . . . .
C8 C -0.0561(4) -0.1321(4) 0.06006(14) 0.0285(9) Uani 1 1 d . . . . .
H8 H -0.097892 -0.160169 0.035746 0.034 Uiso 1 1 calc R . . . .
C9 C 0.4148(4) 0.0097(4) 0.06938(14) 0.0309(10) Uani 1 1 d . . . . .
H9 H 0.467667 0.009773 0.093386 0.037 Uiso 1 1 calc R . . . .
C10 C 0.3458(4) -0.0113(4) 0.00618(15) 0.0357(11) Uani 1 1 d . . . . .
H10 H 0.341034 -0.029628 -0.023103 0.043 Uiso 1 1 calc R . . . .
C11 C 0.0841(4) 0.3073(4) 0.10729(13) 0.0263(9) Uani 1 1 d . . . . .
H11 H 0.105321 0.332058 0.135013 0.032 Uiso 1 1 calc R . . . .
C12 C 0.0138(5) 0.3033(4) 0.04368(15) 0.0342(11) Uani 1 1 d . . . . .
H12 H -0.025160 0.324639 0.017904 0.041 Uiso 1 1 calc R . . . .
C13 C 0.2533(4) -0.0457(4) 0.31211(14) 0.0302(10) Uani 1 1 d . . . . .
C14 C 0.3249(4) 0.3403(3) 0.29350(12) 0.0241(8) Uani 1 1 d . . . . .
C15 C 0.0703(4) -0.1495(4) -0.05875(13) 0.0244(9) Uani 1 1 d . . . . .
C16 C 0.1721(4) 0.2581(4) -0.05771(12) 0.0281(9) Uani 1 1 d . . . . .
C17 C 0.2561(4) 0.6135(5) 0.05885(15) 0.0346(11) Uani 1 1 d . . . . .
C18 C 0.1110(4) 0.5520(4) 0.18016(14) 0.0327(10) Uani 1 1 d . . . . .
O1 O 0.5221(3) 0.0960(3) 0.24400(10) 0.0450(10) Uani 1 1 d . . . . .
O2 O -0.1196(3) 0.1038(3) -0.00708(10) 0.0346(7) Uani 1 1 d . . . . .
O3 O 0.9592(4) 0.3829(4) 0.27758(13) 0.0647(12) Uani 1 1 d . . . . .
H8A H -0.210264 0.119847 0.236634 0.078 Uiso 1 1 d R . . . .
H8B H -0.216824 0.213097 0.208704 0.078 Uiso 1 1 d R . . . .
H4A H 0.567526 0.442347 0.115654 0.078 Uiso 1 1 d R . . . .
H4B H 0.441326 0.487457 0.107614 0.078 Uiso 1 1 d R . . . .
H12A H 0.451986 -0.339474 0.159094 0.078 Uiso 1 1 d R . . . .
H12B H 0.328476 -0.373593 0.169014 0.078 Uiso 1 1 d R . . . .
H20A H -0.087684 -0.313963 0.131354 0.078 Uiso 1 1 d R . . . .
H20B H -0.198724 -0.267514 0.117794 0.078 Uiso 1 1 d R . . . .
H2A H -0.153524 0.060347 -0.024826 0.097 Uiso 1 1 d R . . . .
H2B H -0.165254 0.106357 0.014744 0.097 Uiso 1 1 d R . . . .
H1A H 0.548586 0.093647 0.269234 0.097 Uiso 1 1 d R . . . .
H1B H 0.559056 0.046647 0.227964 0.097 Uiso 1 1 d R . . . .
H16A H 0.043566 0.527776 0.087534 0.078 Uiso 1 1 d R . . . .
H16B H -0.064264 0.481637 0.105714 0.078 Uiso 1 1 d R . . . .
H3A H 0.905706 0.410547 0.267944 0.097 Uiso 1 1 d R . . . .
H3B H 1.028046 0.394297 0.262084 0.097 Uiso 1 1 d R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 2.041(4) . ?
Fe1 N5 2.034(3) . ?
Fe1 N9 2.028(3) . ?
Fe1 N13 2.008(4) . ?
Fe1 N17 2.039(4) . ?
Fe1 N21 2.009(4) . ?
Fe2 N2 2.167(3) . ?
Fe2 N6 2.150(3) . ?
Fe2 N10 2.198(3) . ?
Fe2 N25 2.084(4) . ?
Fe2 N26 2.114(4) . ?
Fe2 O1 2.148(3) . ?
Fe3 N14 2.178(4) . ?
Fe3 N18 2.183(4) . ?
Fe3 N22 2.146(4) . ?
Fe3 N27 2.089(4) . ?
Fe3 N28 2.131(4) . ?
Fe3 O2 2.175(3) . ?
N1 N2 1.376(4) . ?
N1 C1 1.315(5) . ?
N2 C2 1.310(5) . ?
N3 N4 1.406(5) . ?
N3 C1 1.341(5) . ?
N3 C2 1.346(5) . ?
N4 H4A 0.8637 . ?
N4 H4B 0.8441 . ?
N5 N6 1.379(4) . ?
N5 C3 1.297(5) . ?
N6 C4 1.305(5) . ?
N7 N8 1.406(5) . ?
N7 C3 1.346(5) . ?
N7 C4 1.347(6) . ?
N8 H8A 0.8597 . ?
N8 H8B 0.8506 . ?
N9 N10 1.383(4) . ?
N9 C5 1.312(5) . ?
N10 C6 1.313(5) . ?
N11 N12 1.417(5) . ?
N11 C5 1.353(5) . ?
N11 C6 1.337(5) . ?
N12 H12A 0.8556 . ?
N12 H12B 0.8246 . ?
N13 N14 1.351(5) . ?
N13 C11 1.320(5) . ?
N14 C12 1.305(6) . ?
N15 N16 1.404(5) . ?
N15 C11 1.340(5) . ?
N15 C12 1.346(6) . ?
N16 H16A 0.9045 . ?
N16 H16B 0.9062 . ?
N17 N18 1.395(5) . ?
N17 C7 1.310(5) . ?
N18 C8 1.303(5) . ?
N19 N20 1.413(5) . ?
N19 C7 1.342(5) . ?
N19 C8 1.340(6) . ?
N20 H20A 0.9148 . ?
N20 H20B 0.8570 . ?
N21 N22 1.369(5) . ?
N21 C9 1.304(6) . ?
N22 C10 1.301(6) . ?
N23 N24 1.398(5) . ?
N23 C9 1.339(6) . ?
N23 C10 1.337(6) . ?
N24 H24A 0.8800 . ?
N24 H24B 0.8800 . ?
N25 C13 1.149(6) . ?
N26 C14 1.163(5) . ?
N27 C15 1.151(5) . ?
N28 C16 1.155(6) . ?
N29 C17 1.139(6) . ?
N30 C18 1.165(6) . ?
S1 C13 1.637(5) . ?
S2 C14 1.637(4) . ?
S3 C16 1.637(5) . ?
S4 C15 1.641(4) . ?
S5 C18 1.638(5) . ?
S6 C17 1.645(6) . ?
C1 H1 0.9500 . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
O1 H1A 0.8469 . ?
O1 H1B 0.8670 . ?
O2 H2A 0.8421 . ?
O2 H2B 0.8482 . ?
O3 H3A 0.7304 . ?
O3 H3B 0.9027 . ?

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
N5 Fe1 N1 92.15(13) . . ?
N5 Fe1 N17 89.17(13) . . ?
N9 Fe1 N1 92.32(13) . . ?
N9 Fe1 N5 90.55(13) . . ?
N9 Fe1 N17 90.00(13) . . ?
N13 Fe1 N1 87.33(14) . . ?
N13 Fe1 N5 86.95(14) . . ?
N13 Fe1 N9 177.46(14) . . ?
N13 Fe1 N17 90.41(13) . . ?
N13 Fe1 N21 93.72(14) . . ?
N17 Fe1 N1 177.32(13) . . ?
N21 Fe1 N1 87.88(13) . . ?
N21 Fe1 N5 179.34(14) . . ?
N21 Fe1 N9 88.79(13) . . ?
N21 Fe1 N17 90.83(13) . . ?
N2 Fe2 N10 88.32(12) . . ?
N6 Fe2 N2 85.71(12) . . ?
N6 Fe2 N10 85.97(12) . . ?
N25 Fe2 N2 176.61(15) . . ?
N25 Fe2 N6 93.09(15) . . ?
N25 Fe2 N10 88.44(14) . . ?
N25 Fe2 N26 92.60(15) . . ?
N25 Fe2 O1 93.61(17) . . ?
N26 Fe2 N2 90.67(13) . . ?
N26 Fe2 N6 95.05(13) . . ?
N26 Fe2 N10 178.50(15) . . ?
N26 Fe2 O1 88.38(14) . . ?
O1 Fe2 N2 87.39(14) . . ?
O1 Fe2 N6 172.33(13) . . ?
O1 Fe2 N10 90.48(13) . . ?
N14 Fe3 N18 86.11(13) . . ?
N22 Fe3 N14 88.67(14) . . ?
N22 Fe3 N18 83.55(13) . . ?
N22 Fe3 O2 172.78(13) . . ?
N27 Fe3 N14 177.28(16) . . ?
N27 Fe3 N18 92.36(14) . . ?
N27 Fe3 N22 93.39(15) . . ?
N27 Fe3 N28 94.19(14) . . ?
N27 Fe3 O2 91.82(13) . . ?
N28 Fe3 N14 87.43(14) . . ?
N28 Fe3 N18 173.16(14) . . ?
N28 Fe3 N22 94.08(15) . . ?
N28 Fe3 O2 90.51(15) . . ?
O2 Fe3 N14 85.97(13) . . ?
O2 Fe3 N18 91.26(13) . . ?
N2 N1 Fe1 126.7(3) . . ?
C1 N1 Fe1 125.3(3) . . ?
C1 N1 N2 107.0(3) . . ?
N1 N2 Fe2 124.9(3) . . ?
C2 N2 Fe2 127.6(3) . . ?
C2 N2 N1 107.0(3) . . ?
C1 N3 N4 129.8(3) . . ?
C1 N3 C2 105.9(3) . . ?
C2 N3 N4 124.0(4) . . ?
N3 N4 H4A 110.0 . . ?
N3 N4 H4B 109.3 . . ?
H4A N4 H4B 121.3 . . ?
N6 N5 Fe1 125.6(2) . . ?
C3 N5 Fe1 126.6(3) . . ?
C3 N5 N6 107.7(3) . . ?
N5 N6 Fe2 126.2(2) . . ?
C4 N6 Fe2 126.8(3) . . ?
C4 N6 N5 106.7(3) . . ?
C3 N7 N8 129.1(4) . . ?
C3 N7 C4 106.0(3) . . ?
C4 N7 N8 124.9(4) . . ?
N7 N8 H8A 106.3 . . ?
N7 N8 H8B 106.3 . . ?
H8A N8 H8B 110.7 . . ?
N10 N9 Fe1 124.1(2) . . ?
C5 N9 Fe1 128.3(3) . . ?
C5 N9 N10 107.5(3) . . ?
N9 N10 Fe2 126.9(2) . . ?
C6 N10 Fe2 126.5(3) . . ?
C6 N10 N9 106.5(3) . . ?
C5 N11 N12 129.5(3) . . ?
C6 N11 N12 124.3(3) . . ?
C6 N11 C5 106.1(3) . . ?
N11 N12 H12A 108.4 . . ?
N11 N12 H12B 111.1 . . ?
H12A N12 H12B 117.0 . . ?
N14 N13 Fe1 126.1(3) . . ?
C11 N13 Fe1 126.7(3) . . ?
C11 N13 N14 107.2(3) . . ?
N13 N14 Fe3 126.6(3) . . ?
C12 N14 Fe3 125.3(3) . . ?
C12 N14 N13 108.1(4) . . ?
C11 N15 N16 129.3(4) . . ?
C11 N15 C12 106.1(4) . . ?
C12 N15 N16 124.5(4) . . ?
N15 N16 H16A 107.9 . . ?
N15 N16 H16B 103.9 . . ?
H16A N16 H16B 102.3 . . ?
N18 N17 Fe1 125.4(3) . . ?
C7 N17 Fe1 127.8(3) . . ?
C7 N17 N18 106.4(3) . . ?
N17 N18 Fe3 125.0(3) . . ?
C8 N18 Fe3 127.5(3) . . ?
C8 N18 N17 107.1(3) . . ?
C7 N19 N20 128.6(4) . . ?
C8 N19 N20 124.5(4) . . ?
C8 N19 C7 106.6(4) . . ?
N19 N20 H20A 108.9 . . ?
N19 N20 H20B 112.2 . . ?
H20A N20 H20B 103.2 . . ?
N22 N21 Fe1 125.4(3) . . ?
C9 N21 Fe1 126.5(3) . . ?
C9 N21 N22 107.8(4) . . ?
N21 N22 Fe3 127.1(3) . . ?
C10 N22 Fe3 126.2(3) . . ?
C10 N22 N21 106.7(4) . . ?
C9 N23 N24 127.6(4) . . ?
C10 N23 N24 125.9(4) . . ?
C10 N23 C9 106.5(4) . . ?
N23 N24 H24A 120.0 . . ?
N23 N24 H24B 120.0 . . ?
H24A N24 H24B 120.0 . . ?
C13 N25 Fe2 178.2(4) . . ?
C14 N26 Fe2 172.8(4) . . ?
C15 N27 Fe3 177.0(4) . . ?
C16 N28 Fe3 165.1(4) . . ?
N1 C1 N3 110.0(4) . . ?
N1 C1 H1 125.0 . . ?
N3 C1 H1 125.0 . . ?
N2 C2 N3 110.0(4) . . ?
N2 C2 H2 125.0 . . ?
N3 C2 H2 125.0 . . ?
N5 C3 N7 109.7(4) . . ?
N5 C3 H3 125.2 . . ?
N7 C3 H3 125.2 . . ?
N6 C4 N7 109.9(4) . . ?
N6 C4 H4 125.1 . . ?
N7 C4 H4 125.1 . . ?
N9 C5 N11 109.4(3) . . ?
N9 C5 H5 125.3 . . ?
N11 C5 H5 125.3 . . ?
N10 C6 N11 110.5(3) . . ?
N10 C6 H6 124.8 . . ?
N11 C6 H6 124.8 . . ?
N17 C7 N19 109.9(4) . . ?
N17 C7 H7 125.1 . . ?
N19 C7 H7 125.1 . . ?
N18 C8 N19 109.8(4) . . ?
N18 C8 H8 125.1 . . ?
N19 C8 H8 125.1 . . ?
N21 C9 N23 109.0(4) . . ?
N21 C9 H9 125.5 . . ?
N23 C9 H9 125.5 . . ?
N22 C10 N23 109.9(4) . . ?
N22 C10 H10 125.0 . . ?
N23 C10 H10 125.0 . . ?
N13 C11 N15 109.3(4) . . ?
N13 C11 H11 125.4 . . ?
N15 C11 H11 125.4 . . ?
N14 C12 N15 109.3(4) . . ?
N14 C12 H12 125.4 . . ?
N15 C12 H12 125.4 . . ?
N25 C13 S1 176.8(5) . . ?
N26 C14 S2 178.1(4) . . ?
N27 C15 S4 178.9(4) . . ?
N28 C16 S3 179.0(4) . . ?
N29 C17 S6 177.4(5) . . ?
N30 C18 S5 177.4(5) . . ?
Fe2 O1 H1A 119.4 . . ?
Fe2 O1 H1B 115.1 . . ?
H1A O1 H1B 111.7 . . ?
Fe3 O2 H2A 114.6 . . ?
Fe3 O2 H2B 113.4 . . ?
H2A O2 H2B 107.9 . . ?
H3A O3 H3B 111.4 . . ?

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

data_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1054575'
_audit_update_record             
;
2018-02-09 deposited with the CCDC.
2018-02-09 downloaded from the CCDC.
;
_audit_creation_date             2018-02-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H28 Fe3 N28 O2 S4, 2(C N S), H2 O'
_chemical_formula_sum            'C18 H30 Fe3 N30 O3 S6'
_chemical_formula_weight         1074.63
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   11.025(10)
_cell_length_b                   11.863(11)
_cell_length_c                   32.15(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4205(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2110
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.512
_cell_measurement_theta_min      3.159
_shelx_estimated_absorpt_T_max   0.874
_shelx_estimated_absorpt_T_min   0.819
_exptl_absorpt_coefficient_mu    1.386
_exptl_absorpt_correction_T_max  0.6972
_exptl_absorpt_correction_T_min  0.5932
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick,1996)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.698
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2184
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_av_unetI/netI     0.0939
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            12897
_diffrn_reflns_point_group_measured_fraction_full 0.910
_diffrn_reflns_point_group_measured_fraction_max 0.888
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.475
_diffrn_reflns_theta_min         3.159
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.658
_reflns_Friedel_fraction_full    0.834
_reflns_Friedel_fraction_max     0.797
_reflns_number_gt                5649
_reflns_number_total             8554
_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       'SAINT v7.34A (Bruker, 200?)'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'SAINT v7.34A (Bruker, 200?)'
_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    'Bruker SHELXTL'
_refine_diff_density_max         0.418
_refine_diff_density_min         -0.348
_refine_diff_density_rms         0.074
_refine_ls_abs_structure_details 
;
 Flack x determined using 1720 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.047(18)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         8554
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0934
_refine_ls_R_factor_gt           0.0494
_refine_ls_restrained_S_all      0.989
_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)+(0.0370P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0916
_refine_ls_wR_factor_ref         0.1070
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups, All O(H,H,H,H,H,H,H,H) groups
 At 1.5 times of:
  All O(H,H) groups, All O(H,H,H,H) groups
2.a Riding coordinates:
 N12(H12A,H12B), O1(H1A,H1B), O3(H3A,H3B), O3(H8A,H8B,H2A,H2B,H4A,H4B,H16A,
 H16B,H20A,H20B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9),
 C10(H10), C11(H11), C12(H12)
2.c X=CH2 refined with riding coordinates:
 N24(H24A,H24B)
;
_atom_sites_solution_hydrogens   mixed
_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 0.18840(10) 0.07446(7) 0.11999(3) 0.0303(2) Uani 1 1 d . . . . .
Fe2 Fe 0.31965(10) 0.11483(8) 0.23238(3) 0.0349(2) Uani 1 1 d . . . . .
Fe3 Fe 0.06026(10) 0.06243(8) 0.00642(3) 0.0382(3) Uani 1 1 d . . . . .
N1 N 0.3324(6) 0.1938(5) 0.13739(16) 0.0367(14) Uani 1 1 d . . . . .
N2 N 0.3690(5) 0.2147(5) 0.17781(17) 0.0353(14) Uani 1 1 d . . . . .
N3 N 0.4323(6) 0.3513(4) 0.13772(17) 0.0366(14) Uani 1 1 d . . . . .
N4 N 0.4814(6) 0.4567(5) 0.1264(2) 0.0497(17) Uani 1 1 d . . . . .
N5 N 0.0836(6) 0.1180(5) 0.17518(16) 0.0360(14) Uani 1 1 d . . . . .
N6 N 0.1300(5) 0.1364(5) 0.21463(17) 0.0354(14) Uani 1 1 d . . . . .
N7 N -0.0658(6) 0.1603(5) 0.21665(18) 0.0423(15) Uani 1 1 d . . . . .
N8 N -0.1833(7) 0.1855(6) 0.2323(2) 0.0610(19) Uani 1 1 d . . . . .
N9 N 0.2770(5) -0.0596(5) 0.15447(16) 0.0375(14) Uani 1 1 d . . . . .
N10 N 0.3232(6) -0.0431(4) 0.19438(15) 0.0341(13) Uani 1 1 d . . . . .
N11 N 0.3485(5) -0.2193(4) 0.17696(16) 0.0327(13) Uani 1 1 d . . . . .
N12 N 0.3858(6) -0.3330(5) 0.17994(18) 0.0430(16) Uani 1 1 d . . . . .
H12A H 0.440631 -0.345299 0.159725 0.052 Uiso 1 1 d R . . . .
H12B H 0.320911 -0.376349 0.174285 0.052 Uiso 1 1 d R . . . .
N13 N 0.0969(6) 0.2109(5) 0.08846(17) 0.0378(15) Uani 1 1 d . . . . .
N14 N 0.0512(7) 0.2061(5) 0.04946(17) 0.0428(16) Uani 1 1 d . . . . .
N15 N 0.0103(6) 0.3699(5) 0.07583(17) 0.0414(15) Uani 1 1 d . . . . .
N16 N -0.0348(8) 0.4812(5) 0.0791(2) 0.060(2) Uani 1 1 d . . . . .
N17 N 0.0432(6) -0.0388(4) 0.09951(16) 0.0364(14) Uani 1 1 d . . . . .
N18 N 0.0000(6) -0.0453(5) 0.05856(17) 0.0385(14) Uani 1 1 d . . . . .
N19 N -0.0773(6) -0.1811(5) 0.0943(2) 0.0433(15) Uani 1 1 d . . . . .
N20 N -0.1388(6) -0.2846(5) 0.1030(2) 0.061(2) Uani 1 1 d . . . . .
N21 N 0.2927(5) 0.0361(5) 0.06493(18) 0.0379(14) Uani 1 1 d . . . . .
N22 N 0.2436(6) 0.0194(5) 0.02606(17) 0.0415(15) Uani 1 1 d . . . . .
N23 N 0.4309(7) -0.0364(6) 0.0251(2) 0.0560(18) Uani 1 1 d . . . . .
N24 N 0.5434(8) -0.0742(9) 0.0113(2) 0.109(4) Uani 1 1 d . . . . .
H24A H 0.552152 -0.096011 -0.014051 0.130 Uiso 1 1 calc R . . . .
H24B H 0.604116 -0.075682 0.028056 0.130 Uiso 1 1 calc R . . . .
N25 N 0.2722(7) 0.0153(6) 0.2839(2) 0.060(2) Uani 1 1 d . . . . .
N26 N 0.3283(7) 0.2633(5) 0.26902(19) 0.0500(16) Uani 1 1 d . . . . .
N27 N 0.0568(7) -0.0754(5) -0.03520(18) 0.0503(16) Uani 1 1 d . . . . .
N28 N 0.1221(8) 0.1779(7) -0.0396(2) 0.061(2) Uani 1 1 d . . . . .
N29 N 0.2603(7) 0.5211(7) 0.0736(2) 0.062(2) Uani 1 1 d . . . . .
N30 N 0.0531(9) 0.6279(7) 0.1599(2) 0.078(2) Uani 1 1 d . . . . .
S1 S 0.2318(2) -0.1334(2) 0.34944(7) 0.0707(7) Uani 1 1 d . . . . .
S2 S 0.3207(2) 0.44683(17) 0.32372(6) 0.0570(6) Uani 1 1 d . . . . .
S3 S 0.2110(3) 0.3683(2) -0.08011(8) 0.0716(7) Uani 1 1 d . . . . .
S4 S 0.0616(2) -0.24620(18) -0.09513(6) 0.0560(6) Uani 1 1 d . . . . .
S5 S 0.1632(3) 0.4493(2) 0.20154(7) 0.0681(7) Uani 1 1 d . . . . .
S6 S 0.2216(3) 0.7338(2) 0.04143(8) 0.0698(7) Uani 1 1 d . . . . .
C1 C 0.3732(7) 0.2761(6) 0.1138(2) 0.0375(17) Uani 1 1 d . . . . .
H1 H 0.362740 0.281552 0.085128 0.045 Uiso 1 1 calc R . . . .
C2 C 0.4276(7) 0.3115(6) 0.1771(2) 0.0373(17) Uani 1 1 d . . . . .
H2 H 0.460747 0.347155 0.200193 0.045 Uiso 1 1 calc R . . . .
C3 C -0.0347(7) 0.1330(6) 0.1773(2) 0.0401(17) Uani 1 1 d . . . . .
H3 H -0.088406 0.125968 0.155108 0.048 Uiso 1 1 calc R . . . .
C4 C 0.0386(7) 0.1633(6) 0.2385(2) 0.0431(19) Uani 1 1 d . . . . .
H4 H 0.044558 0.181802 0.266521 0.052 Uiso 1 1 calc R . . . .
C5 C 0.2930(7) -0.1655(6) 0.1449(2) 0.0347(17) Uani 1 1 d . . . . .
H5 H 0.269903 -0.199001 0.120015 0.042 Uiso 1 1 calc R . . . .
C6 C 0.3651(7) -0.1407(6) 0.2065(2) 0.0374(17) Uani 1 1 d . . . . .
H6 H 0.401544 -0.154017 0.232121 0.045 Uiso 1 1 calc R . . . .
C7 C -0.0071(7) -0.1205(6) 0.1201(2) 0.0380(16) Uani 1 1 d . . . . .
H7 H 0.003659 -0.134792 0.148316 0.046 Uiso 1 1 calc R . . . .
C8 C -0.0694(8) -0.1344(6) 0.0568(2) 0.0460(19) Uani 1 1 d . . . . .
H8 H -0.107556 -0.161110 0.032997 0.055 Uiso 1 1 calc R . . . .
C9 C 0.4056(8) 0.0022(7) 0.0638(3) 0.049(2) Uani 1 1 d . . . . .
H9 H 0.459710 0.004280 0.085948 0.058 Uiso 1 1 calc R . . . .
C10 C 0.3265(8) -0.0282(7) 0.0035(3) 0.054(2) Uani 1 1 d . . . . .
H10 H 0.315531 -0.053035 -0.023722 0.065 Uiso 1 1 calc R . . . .
C11 C 0.0711(8) 0.3122(6) 0.1039(2) 0.0426(18) Uani 1 1 d . . . . .
H11 H 0.092557 0.337957 0.130241 0.051 Uiso 1 1 calc R . . . .
C12 C -0.0013(9) 0.3033(6) 0.0422(2) 0.052(2) Uani 1 1 d . . . . .
H12 H -0.040343 0.323109 0.017612 0.062 Uiso 1 1 calc R . . . .
C13 C 0.2539(8) -0.0441(7) 0.3116(2) 0.050(2) Uani 1 1 d . . . . .
C14 C 0.3230(8) 0.3392(6) 0.2920(2) 0.0430(18) Uani 1 1 d . . . . .
C15 C 0.0593(7) -0.1456(6) -0.0601(2) 0.0414(17) Uani 1 1 d . . . . .
C16 C 0.1600(8) 0.2557(8) -0.0564(2) 0.048(2) Uani 1 1 d . . . . .
C17 C 0.2472(8) 0.6101(9) 0.0607(3) 0.057(2) Uani 1 1 d . . . . .
C18 C 0.0990(8) 0.5525(8) 0.1767(2) 0.051(2) Uani 1 1 d . . . . .
O1 O 0.5118(5) 0.0898(5) 0.24334(16) 0.0684(18) Uani 1 1 d . . . . .
H1A H 0.540382 0.032460 0.230884 0.103 Uiso 1 1 d R . . . .
H1B H 0.530352 0.088570 0.268994 0.103 Uiso 1 1 d R . . . .
O2 O -0.1300(5) 0.1034(5) -0.00684(15) 0.0565(15) Uani 1 1 d . . . . .
O3 O 0.9696(11) 0.3847(7) 0.2790(3) 0.149(4) Uani 1 1 d . . . . .
H3A H 0.905688 0.411568 0.268026 0.223 Uiso 1 1 d R . . . .
H3B H 1.028018 0.395318 0.262166 0.223 Uiso 1 1 d R . . . .
H8A H -0.199772 0.121658 0.238016 0.178 Uiso 1 1 d R . . . .
H8B H -0.206322 0.214908 0.210086 0.178 Uiso 1 1 d R . . . .
H2A H -0.143042 0.062148 -0.023454 0.223 Uiso 1 1 d R . . . .
H2B H -0.154772 0.108158 0.016146 0.223 Uiso 1 1 d R . . . .
H4A H 0.557148 0.453748 0.117276 0.178 Uiso 1 1 d R . . . .
H4B H 0.441518 0.490518 0.106356 0.178 Uiso 1 1 d R . . . .
H16A H 0.024458 0.522848 0.089666 0.178 Uiso 1 1 d R . . . .
H16B H -0.083272 0.470768 0.100916 0.178 Uiso 1 1 d R . . . .
H20A H -0.096122 -0.318922 0.123696 0.178 Uiso 1 1 d R . . . .
H20B H -0.210262 -0.276632 0.115216 0.178 Uiso 1 1 d R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 2.200(6) . ?
Fe1 N5 2.179(6) . ?
Fe1 N9 2.170(6) . ?
Fe1 N13 2.160(6) . ?
Fe1 N17 2.191(6) . ?
Fe1 N21 2.159(6) . ?
Fe2 N2 2.185(6) . ?
Fe2 N6 2.182(6) . ?
Fe2 N10 2.237(5) . ?
Fe2 N25 2.102(7) . ?
Fe2 N26 2.121(6) . ?
Fe2 O1 2.168(6) . ?
Fe3 N14 2.198(6) . ?
Fe3 N18 2.210(6) . ?
Fe3 N22 2.178(7) . ?
Fe3 N27 2.113(6) . ?
Fe3 N28 2.129(8) . ?
Fe3 O2 2.195(6) . ?
N1 N2 1.383(7) . ?
N1 C1 1.316(8) . ?
N2 C2 1.318(9) . ?
N3 N4 1.410(7) . ?
N3 C1 1.347(8) . ?
N3 C2 1.351(8) . ?
N4 H4A 0.8859 . ?
N4 H4B 0.8760 . ?
N5 N6 1.385(7) . ?
N5 C3 1.319(9) . ?
N6 C4 1.306(9) . ?
N7 N8 1.422(9) . ?
N7 C3 1.351(8) . ?
N7 C4 1.348(9) . ?
N8 H8A 0.8004 . ?
N8 H8B 0.8339 . ?
N9 N10 1.394(7) . ?
N9 C5 1.306(8) . ?
N10 C6 1.306(8) . ?
N11 N12 1.413(7) . ?
N11 C5 1.357(8) . ?
N11 C6 1.343(8) . ?
N12 H12A 0.8997 . ?
N12 H12B 0.8999 . ?
N13 N14 1.352(7) . ?
N13 C11 1.331(8) . ?
N14 C12 1.311(9) . ?
N15 N16 1.414(8) . ?
N15 C11 1.317(9) . ?
N15 C12 1.346(9) . ?
N16 H16A 0.8864 . ?
N16 H16B 0.8899 . ?
N17 N18 1.403(7) . ?
N17 C7 1.298(8) . ?
N18 C8 1.306(9) . ?
N19 N20 1.431(8) . ?
N19 C7 1.344(9) . ?
N19 C8 1.327(9) . ?
N20 H20A 0.9113 . ?
N20 H20B 0.8858 . ?
N21 N22 1.376(8) . ?
N21 C9 1.309(10) . ?
N22 C10 1.297(9) . ?
N23 N24 1.391(10) . ?
N23 C9 1.354(9) . ?
N23 C10 1.349(11) . ?
N24 H24A 0.8600 . ?
N24 H24B 0.8600 . ?
N25 C13 1.152(9) . ?
N26 C14 1.166(8) . ?
N27 C15 1.155(8) . ?
N28 C16 1.149(9) . ?
N29 C17 1.143(10) . ?
N30 C18 1.160(10) . ?
S1 C13 1.631(9) . ?
S2 C14 1.634(8) . ?
S3 C16 1.637(10) . ?
S4 C15 1.641(8) . ?
S5 C18 1.625(10) . ?
S6 C17 1.617(11) . ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
C3 H3 0.9300 . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
O1 H1A 0.8502 . ?
O1 H1B 0.8497 . ?
O2 H2A 0.7382 . ?
O2 H2B 0.7900 . ?
O3 H3A 0.8498 . ?
O3 H3B 0.8498 . ?

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
N5 Fe1 N1 91.3(2) . . ?
N5 Fe1 N17 90.1(2) . . ?
N9 Fe1 N1 91.0(2) . . ?
N9 Fe1 N5 89.8(2) . . ?
N9 Fe1 N17 91.9(2) . . ?
N13 Fe1 N1 88.5(2) . . ?
N13 Fe1 N5 87.5(2) . . ?
N13 Fe1 N9 177.3(2) . . ?
N13 Fe1 N17 88.7(2) . . ?
N17 Fe1 N1 176.8(2) . . ?
N21 Fe1 N1 87.7(2) . . ?
N21 Fe1 N5 178.5(2) . . ?
N21 Fe1 N9 91.4(2) . . ?
N21 Fe1 N13 91.2(2) . . ?
N21 Fe1 N17 90.8(2) . . ?
N2 Fe2 N10 90.6(2) . . ?
N6 Fe2 N2 88.0(2) . . ?
N6 Fe2 N10 88.4(2) . . ?
N25 Fe2 N2 178.6(2) . . ?
N25 Fe2 N6 91.9(3) . . ?
N25 Fe2 N10 88.0(2) . . ?
N25 Fe2 N26 92.3(3) . . ?
N25 Fe2 O1 92.2(3) . . ?
N26 Fe2 N2 89.1(2) . . ?
N26 Fe2 N6 95.2(2) . . ?
N26 Fe2 N10 176.4(3) . . ?
N26 Fe2 O1 88.8(2) . . ?
O1 Fe2 N2 87.8(2) . . ?
O1 Fe2 N6 174.1(2) . . ?
O1 Fe2 N10 87.5(2) . . ?
N14 Fe3 N18 87.6(2) . . ?
N22 Fe3 N14 92.4(2) . . ?
N22 Fe3 N18 85.6(2) . . ?
N22 Fe3 O2 174.2(2) . . ?
N27 Fe3 N14 176.4(3) . . ?
N27 Fe3 N18 91.6(2) . . ?
N27 Fe3 N22 91.1(3) . . ?
N27 Fe3 N28 93.6(3) . . ?
N27 Fe3 O2 91.8(2) . . ?
N28 Fe3 N14 87.3(3) . . ?
N28 Fe3 N18 174.7(2) . . ?
N28 Fe3 N22 93.2(3) . . ?
N28 Fe3 O2 91.7(3) . . ?
O2 Fe3 N14 84.7(2) . . ?
O2 Fe3 N18 89.3(2) . . ?
N2 N1 Fe1 124.4(4) . . ?
C1 N1 Fe1 125.3(5) . . ?
C1 N1 N2 108.1(5) . . ?
N1 N2 Fe2 125.8(4) . . ?
C2 N2 Fe2 127.5(5) . . ?
C2 N2 N1 106.4(5) . . ?
C1 N3 N4 128.7(6) . . ?
C1 N3 C2 106.6(6) . . ?
C2 N3 N4 124.5(6) . . ?
N3 N4 H4A 114.3 . . ?
N3 N4 H4B 113.8 . . ?
H4A N4 H4B 104.4 . . ?
N6 N5 Fe1 125.9(4) . . ?
C3 N5 Fe1 126.7(5) . . ?
C3 N5 N6 107.3(6) . . ?
N5 N6 Fe2 125.1(4) . . ?
C4 N6 Fe2 127.9(5) . . ?
C4 N6 N5 106.9(6) . . ?
C3 N7 N8 127.8(7) . . ?
C4 N7 N8 126.0(6) . . ?
C4 N7 C3 106.2(6) . . ?
N7 N8 H8A 95.1 . . ?
N7 N8 H8B 93.6 . . ?
H8A N8 H8B 121.6 . . ?
N10 N9 Fe1 122.1(4) . . ?
C5 N9 Fe1 130.3(4) . . ?
C5 N9 N10 107.5(5) . . ?
N9 N10 Fe2 127.9(4) . . ?
C6 N10 Fe2 125.9(4) . . ?
C6 N10 N9 106.2(5) . . ?
C5 N11 N12 129.2(5) . . ?
C6 N11 N12 125.1(6) . . ?
C6 N11 C5 105.8(5) . . ?
N11 N12 H12A 107.6 . . ?
N11 N12 H12B 107.5 . . ?
H12A N12 H12B 107.2 . . ?
N14 N13 Fe1 125.3(4) . . ?
C11 N13 Fe1 126.9(5) . . ?
C11 N13 N14 107.7(5) . . ?
N13 N14 Fe3 126.8(4) . . ?
C12 N14 Fe3 126.1(5) . . ?
C12 N14 N13 107.1(5) . . ?
C11 N15 N16 127.8(6) . . ?
C11 N15 C12 107.1(6) . . ?
C12 N15 N16 125.1(6) . . ?
N15 N16 H16A 106.9 . . ?
N15 N16 H16B 98.1 . . ?
H16A N16 H16B 102.6 . . ?
N18 N17 Fe1 124.4(4) . . ?
C7 N17 Fe1 128.1(4) . . ?
C7 N17 N18 107.0(5) . . ?
N17 N18 Fe3 125.3(4) . . ?
C8 N18 Fe3 127.8(5) . . ?
C8 N18 N17 106.5(6) . . ?
C7 N19 N20 127.6(6) . . ?
C8 N19 N20 124.5(7) . . ?
C8 N19 C7 107.5(6) . . ?
N19 N20 H20A 106.4 . . ?
N19 N20 H20B 114.6 . . ?
H20A N20 H20B 100.5 . . ?
N22 N21 Fe1 124.4(5) . . ?
C9 N21 Fe1 126.5(5) . . ?
C9 N21 N22 107.7(6) . . ?
N21 N22 Fe3 126.5(5) . . ?
C10 N22 Fe3 126.4(5) . . ?
C10 N22 N21 107.1(7) . . ?
C9 N23 N24 125.9(8) . . ?
C10 N23 N24 128.2(7) . . ?
C10 N23 C9 105.9(7) . . ?
N23 N24 H24A 120.0 . . ?
N23 N24 H24B 120.0 . . ?
H24A N24 H24B 120.0 . . ?
C13 N25 Fe2 174.8(8) . . ?
C14 N26 Fe2 172.2(6) . . ?
C15 N27 Fe3 174.8(6) . . ?
C16 N28 Fe3 164.0(6) . . ?
N1 C1 N3 109.1(6) . . ?
N1 C1 H1 125.5 . . ?
N3 C1 H1 125.5 . . ?
N2 C2 N3 109.9(6) . . ?
N2 C2 H2 125.1 . . ?
N3 C2 H2 125.1 . . ?
N5 C3 N7 109.3(6) . . ?
N5 C3 H3 125.3 . . ?
N7 C3 H3 125.3 . . ?
N6 C4 N7 110.3(6) . . ?
N6 C4 H4 124.9 . . ?
N7 C4 H4 124.9 . . ?
N9 C5 N11 109.6(6) . . ?
N9 C5 H5 125.2 . . ?
N11 C5 H5 125.2 . . ?
N10 C6 N11 110.9(6) . . ?
N10 C6 H6 124.6 . . ?
N11 C6 H6 124.6 . . ?
N17 C7 N19 109.2(6) . . ?
N17 C7 H7 125.4 . . ?
N19 C7 H7 125.4 . . ?
N18 C8 N19 109.7(7) . . ?
N18 C8 H8 125.1 . . ?
N19 C8 H8 125.1 . . ?
N21 C9 N23 109.0(7) . . ?
N21 C9 H9 125.5 . . ?
N23 C9 H9 125.5 . . ?
N22 C10 N23 110.1(7) . . ?
N22 C10 H10 124.9 . . ?
N23 C10 H10 124.9 . . ?
N13 C11 H11 125.6 . . ?
N15 C11 N13 108.8(6) . . ?
N15 C11 H11 125.6 . . ?
N14 C12 N15 109.3(6) . . ?
N14 C12 H12 125.3 . . ?
N15 C12 H12 125.3 . . ?
N25 C13 S1 176.9(8) . . ?
N26 C14 S2 177.9(8) . . ?
N27 C15 S4 179.2(8) . . ?
N28 C16 S3 178.6(9) . . ?
N29 C17 S6 176.8(9) . . ?
N30 C18 S5 178.1(7) . . ?
Fe2 O1 H1A 113.3 . . ?
Fe2 O1 H1B 113.3 . . ?
H1A O1 H1B 110.7 . . ?
Fe3 O2 H2A 100.4 . . ?
Fe3 O2 H2B 99.5 . . ?
H2A O2 H2B 131.1 . . ?
H3A O3 H3B 108.0 . . ?

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

data_d
_database_code_depnum_ccdc_archive 'CCDC 1578879'
_audit_update_record             
;
2018-02-09 deposited with the CCDC.
2018-02-09 downloaded from the CCDC.
;
_audit_creation_date             2018-02-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H26 Fe3 N29 O S5, C N S'
_chemical_formula_sum            'C18 H26 Fe3 N30 O S6'
_chemical_formula_weight         1038.60
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   10.972(4)
_cell_length_b                   11.475(6)
_cell_length_c                   31.878(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4014(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9879
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.666
_cell_measurement_theta_min      2.561
_shelx_estimated_absorpt_T_max   0.867
_shelx_estimated_absorpt_T_min   0.735
_exptl_absorpt_coefficient_mu    1.446
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6194
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0791 before and 0.0696 after correction. The Ratio of minimum to maximum transmission is 0.8312. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.719
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2104
_exptl_crystal_size_max          0.227
_exptl_crystal_size_mid          0.186
_exptl_crystal_size_min          0.102
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0672
_diffrn_reflns_av_unetI/netI     0.0611
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            40781
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.518
_diffrn_reflns_theta_max         25.518
_diffrn_reflns_theta_min         2.556
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.778
_reflns_Friedel_fraction_full    0.993
_reflns_Friedel_fraction_max     0.993
_reflns_number_gt                6008
_reflns_number_total             7423
_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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 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    ?
_refine_diff_density_max         0.955
_refine_diff_density_min         -0.695
_refine_diff_density_rms         0.109
_refine_ls_abs_structure_details 
;
 Flack x determined using 2137 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.042(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     528
_refine_ls_number_reflns         7423
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0873
_refine_ls_R_factor_gt           0.0650
_refine_ls_restrained_S_all      1.079
_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)+26.4198P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1262
_refine_ls_wR_factor_ref         0.1340
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(N4) \\sim Ueq, Uanis(N23) \\sim Ueq, Uanis(N24) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.01
Uanis(N3) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
3.a Riding coordinates:
 N16(H16A,H16B), O1(H1A,H1B)
3.b Rotating group:
 N4(H4A,H4B), N8(H8A,H8B), N12(H12A,H12B), N20(H20A,H20B), N24(H24A,H24B)
3.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9),
 C10(H10), C11(H11), C12(H12)
;
_atom_sites_solution_hydrogens   mixed
_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 0.17965(15) 0.07182(12) 0.12003(4) 0.0248(3) Uani 1 1 d . . . . .
Fe2 Fe 0.31936(17) 0.11635(12) 0.23052(4) 0.0311(4) Uani 1 1 d . . . . .
Fe3 Fe 0.0519(2) 0.04907(16) 0.00608(5) 0.0500(5) Uani 1 1 d . . . . .
N1 N 0.3153(11) 0.1959(7) 0.1351(2) 0.038(2) Uani 1 1 d . . . . .
N2 N 0.3621(8) 0.2146(7) 0.1752(2) 0.026(2) Uani 1 1 d . . . . .
N3 N 0.4245(8) 0.3535(7) 0.1338(2) 0.028(2) Uani 1 1 d . U . . .
N4 N 0.4807(9) 0.4583(7) 0.1219(3) 0.041(2) Uani 1 1 d . U . . .
H4A H 0.552260 0.444388 0.112499 0.049 Uiso 1 1 d GR . . . .
H4B H 0.439200 0.491839 0.102508 0.049 Uiso 1 1 d GR . . . .
N5 N 0.0795(8) 0.1133(7) 0.1750(2) 0.0258(19) Uani 1 1 d . . . . .
N6 N 0.1305(8) 0.1331(7) 0.2144(2) 0.026(2) Uani 1 1 d . . . . .
N7 N -0.0633(9) 0.1608(7) 0.2182(3) 0.031(2) Uani 1 1 d . . . . .
N8 N -0.1801(10) 0.1860(8) 0.2349(3) 0.049(3) Uani 1 1 d . . . . .
H8A H -0.215344 0.122785 0.242886 0.059 Uiso 1 1 d GR . . . .
H8B H -0.171041 0.231209 0.256213 0.059 Uiso 1 1 d GR . . . .
N9 N 0.2677(8) -0.0649(8) 0.1542(2) 0.028(2) Uani 1 1 d . . . . .
N10 N 0.3224(9) -0.0444(7) 0.1931(2) 0.0278(19) Uani 1 1 d . . . . .
N11 N 0.3427(8) -0.2277(7) 0.1764(2) 0.027(2) Uani 1 1 d . . . . .
N12 N 0.3807(10) -0.3459(8) 0.1796(3) 0.039(2) Uani 1 1 d . . . . .
H12A H 0.319397 -0.393574 0.180179 0.047 Uiso 1 1 d GR . . . .
H12B H 0.425791 -0.365276 0.158416 0.047 Uiso 1 1 d GR . . . .
N13 N 0.0845(8) 0.2049(8) 0.0887(3) 0.031(2) Uani 1 1 d . . . . .
N14 N 0.0293(10) 0.1907(8) 0.0501(3) 0.039(3) Uani 1 1 d . . . . .
N15 N -0.0233(9) 0.3585(7) 0.0757(2) 0.036(2) Uani 1 1 d . . . . .
N16 N -0.0772(10) 0.4676(8) 0.0785(3) 0.047(3) Uani 1 1 d . . . . .
H16A H -0.019579 0.521432 0.082291 0.056 Uiso 1 1 d R . . . .
H16B H -0.125679 0.468952 0.100981 0.056 Uiso 1 1 d R . . . .
N17 N 0.0415(9) -0.0479(7) 0.1007(3) 0.034(2) Uani 1 1 d . . . . .
N18 N -0.0027(10) -0.0603(9) 0.0600(3) 0.045(3) Uani 1 1 d . . . . .
N19 N -0.0912(9) -0.1896(8) 0.0987(4) 0.050(3) Uani 1 1 d . . . . .
N20 N -0.1606(12) -0.2875(9) 0.1102(5) 0.090(5) Uani 1 1 d . . . . .
H20A H -0.124944 -0.323666 0.130209 0.109 Uiso 1 1 d GR . . . .
H20B H -0.230695 -0.265560 0.118414 0.109 Uiso 1 1 d GR . . . .
N21 N 0.2828(9) 0.0323(8) 0.0659(3) 0.042(3) Uani 1 1 d . . . . .
N22 N 0.2307(11) 0.0077(9) 0.0281(3) 0.051(3) Uani 1 1 d . . . . .
N23 N 0.4184(14) -0.0422(13) 0.0255(4) 0.079(4) Uani 1 1 d . U . . .
N24 N 0.5296(19) -0.088(2) 0.0103(6) 0.156(8) Uani 1 1 d . U . . .
H24A H 0.592556 -0.048672 0.021599 0.188 Uiso 1 1 d GR . . . .
H24B H 0.545501 -0.162984 0.016871 0.188 Uiso 1 1 d GR . . . .
N25 N 0.2808(10) 0.0149(8) 0.2835(3) 0.045(3) Uani 1 1 d . . . . .
N26 N 0.3246(11) 0.2707(8) 0.2671(3) 0.042(2) Uani 1 1 d . . . . .
N27 N 0.0679(13) -0.0970(9) -0.0352(3) 0.063(4) Uani 1 1 d . . . . .
N28 N 0.1178(12) 0.1715(10) -0.0378(3) 0.059(4) Uani 1 1 d . . . . .
N29 N -0.1334(13) 0.0610(13) -0.0153(3) 0.077(4) Uani 1 1 d . . . . .
N30 N 0.0407(12) 0.6283(10) 0.1584(3) 0.061(3) Uani 1 1 d . . . . .
C1 C 0.3571(11) 0.2795(9) 0.1111(3) 0.039(3) Uani 1 1 d . . . . .
H1 H 0.341788 0.286632 0.081925 0.047 Uiso 1 1 calc R . . . .
C2 C 0.4259(11) 0.3121(9) 0.1729(3) 0.032(3) Uani 1 1 d . . . . .
H2 H 0.466793 0.347677 0.195805 0.039 Uiso 1 1 calc R . . . .
C3 C -0.0352(11) 0.1293(8) 0.1789(3) 0.027(2) Uani 1 1 d . . . . .
H3 H -0.092846 0.120073 0.156895 0.033 Uiso 1 1 calc R . . . .
C4 C 0.0402(13) 0.1620(9) 0.2390(3) 0.037(3) Uani 1 1 d . . . . .
H4 H 0.048148 0.181329 0.267841 0.045 Uiso 1 1 calc R . . . .
C5 C 0.2823(10) -0.1754(9) 0.1451(3) 0.029(3) Uani 1 1 d . . . . .
H5 H 0.254562 -0.212547 0.120187 0.035 Uiso 1 1 calc R . . . .
C6 C 0.3656(10) -0.1442(9) 0.2046(3) 0.030(3) Uani 1 1 d . . . . .
H6 H 0.408693 -0.156696 0.230035 0.037 Uiso 1 1 calc R . . . .
C7 C -0.0161(11) -0.1258(10) 0.1237(4) 0.041(3) Uani 1 1 d . . . . .
H7 H -0.006629 -0.135795 0.153056 0.050 Uiso 1 1 calc R . . . .
C8 C -0.0803(13) -0.1454(12) 0.0595(5) 0.057(4) Uani 1 1 d . . . . .
H8 H -0.122764 -0.172568 0.035437 0.069 Uiso 1 1 calc R . . . .
C9 C 0.3996(15) 0.0024(11) 0.0639(6) 0.067(5) Uani 1 1 d . . . . .
H9 H 0.458530 0.010874 0.085497 0.080 Uiso 1 1 calc R . . . .
C10 C 0.3142(15) -0.0400(15) 0.0047(4) 0.079(5) Uani 1 1 d . . . . .
H10 H 0.302074 -0.068831 -0.022893 0.094 Uiso 1 1 calc R . . . .
C11 C 0.0483(11) 0.3066(9) 0.1031(3) 0.032(3) Uani 1 1 d . . . . .
H11 H 0.070579 0.338226 0.129521 0.038 Uiso 1 1 calc R . . . .
C12 C -0.0379(13) 0.2853(10) 0.0433(3) 0.041(3) Uani 1 1 d . . . . .
H12 H -0.087908 0.298710 0.019445 0.050 Uiso 1 1 calc R . . . .
C13 C 0.2672(13) -0.0502(11) 0.3100(4) 0.047(3) Uani 1 1 d . . . . .
C14 C 0.3196(12) 0.3465(10) 0.2901(3) 0.035(3) Uani 1 1 d . . . . .
C15 C 0.0610(15) -0.1644(11) -0.0613(4) 0.056(4) Uani 1 1 d . . . . .
C16 C 0.1461(13) 0.2535(13) -0.0554(4) 0.049(4) Uani 1 1 d . . . . .
C17 C -0.2007(16) 0.0074(14) -0.0367(4) 0.065(5) Uani 1 1 d . . . . .
C18 C 0.0871(12) 0.5484(10) 0.1755(3) 0.040(3) Uani 1 1 d . . . . .
O1 O 0.5127(8) 0.1010(8) 0.2404(2) 0.057(3) Uani 1 1 d . . . . .
H1A H 0.549330 0.056031 0.227756 0.085 Uiso 1 1 d R . . . .
H1B H 0.535200 0.108571 0.266956 0.085 Uiso 1 1 d R . . . .
S1 S 0.2524(3) -0.1487(3) 0.34683(9) 0.0474(8) Uani 1 1 d . . . . .
S2 S 0.3166(4) 0.4561(2) 0.32355(8) 0.0418(7) Uani 1 1 d . . . . .
S3 S 0.1903(5) 0.3690(3) -0.08228(11) 0.0702(11) Uani 1 1 d . . . . .
S4 S 0.0524(4) -0.2605(3) -0.09917(10) 0.0527(9) Uani 1 1 d . . . . .
S5 S -0.2811(4) -0.0602(4) -0.07136(12) 0.0704(11) Uani 1 1 d . . . . .
S6 S 0.1530(3) 0.4432(3) 0.20058(9) 0.0456(8) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 2.115(10) . ?
Fe1 N5 2.122(8) . ?
Fe1 N9 2.141(9) . ?
Fe1 N13 2.101(9) . ?
Fe1 N17 2.136(9) . ?
Fe1 N21 2.113(11) . ?
Fe2 N2 2.146(8) . ?
Fe2 N6 2.143(9) . ?
Fe2 N10 2.196(8) . ?
Fe2 N25 2.095(10) . ?
Fe2 N26 2.123(9) . ?
Fe2 O1 2.152(9) . ?
Fe3 N14 2.162(9) . ?
Fe3 N18 2.210(11) . ?
Fe3 N22 2.138(12) . ?
Fe3 N27 2.139(10) . ?
Fe3 N28 2.111(13) . ?
Fe3 N29 2.148(13) . ?
N1 N2 1.395(11) . ?
N1 C1 1.308(14) . ?
N2 C2 1.321(14) . ?
N3 N4 1.404(12) . ?
N3 C1 1.337(13) . ?
N3 C2 1.335(12) . ?
N4 H4A 0.8557 . ?
N4 H4B 0.8588 . ?
N5 N6 1.396(11) . ?
N5 C3 1.278(14) . ?
N6 C4 1.306(14) . ?
N7 N8 1.417(13) . ?
N7 C3 1.340(12) . ?
N7 C4 1.315(15) . ?
N8 H8A 0.8607 . ?
N8 H8B 0.8614 . ?
N9 N10 1.399(10) . ?
N9 C5 1.311(13) . ?
N10 C6 1.291(13) . ?
N11 N12 1.422(12) . ?
N11 C5 1.341(13) . ?
N11 C6 1.337(13) . ?
N12 H12A 0.8679 . ?
N12 H12B 0.8662 . ?
N13 N14 1.381(12) . ?
N13 C11 1.315(13) . ?
N14 C12 1.330(14) . ?
N15 N16 1.388(12) . ?
N15 C11 1.316(14) . ?
N15 C12 1.341(13) . ?
N16 H16A 0.8922 . ?
N16 H16B 0.8915 . ?
N17 N18 1.395(12) . ?
N17 C7 1.315(15) . ?
N18 C8 1.295(17) . ?
N19 N20 1.406(15) . ?
N19 C7 1.360(15) . ?
N19 C8 1.354(18) . ?
N20 H20A 0.8550 . ?
N20 H20B 0.8502 . ?
N21 N22 1.363(14) . ?
N21 C9 1.328(18) . ?
N22 C10 1.301(16) . ?
N23 N24 1.41(2) . ?
N23 C9 1.34(2) . ?
N23 C10 1.32(2) . ?
N24 H24A 0.8990 . ?
N24 H24B 0.9052 . ?
N25 C13 1.136(14) . ?
N26 C14 1.136(13) . ?
N27 C15 1.139(15) . ?
N28 C16 1.139(17) . ?
N29 C17 1.178(19) . ?
N30 C18 1.182(15) . ?
C1 H1 0.9500 . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 S1 1.639(13) . ?
C14 S2 1.651(11) . ?
C15 S4 1.636(12) . ?
C16 S3 1.650(16) . ?
C17 S5 1.614(17) . ?
C18 S6 1.619(12) . ?
O1 H1A 0.7688 . ?
O1 H1B 0.8852 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Fe1 N5 91.5(3) . . ?
N1 Fe1 N9 93.5(3) . . ?
N1 Fe1 N17 176.1(3) . . ?
N5 Fe1 N9 88.8(3) . . ?
N5 Fe1 N17 90.8(3) . . ?
N13 Fe1 N1 88.1(4) . . ?
N13 Fe1 N5 88.4(3) . . ?
N13 Fe1 N9 176.7(4) . . ?
N13 Fe1 N17 88.8(3) . . ?
N13 Fe1 N21 92.0(4) . . ?
N17 Fe1 N9 89.7(3) . . ?
N21 Fe1 N1 87.3(4) . . ?
N21 Fe1 N5 178.8(4) . . ?
N21 Fe1 N9 90.9(4) . . ?
N21 Fe1 N17 90.4(3) . . ?
N2 Fe2 N10 89.5(3) . . ?
N2 Fe2 O1 87.0(3) . . ?
N6 Fe2 N2 88.1(3) . . ?
N6 Fe2 N10 87.7(3) . . ?
N6 Fe2 O1 174.6(3) . . ?
N25 Fe2 N2 177.8(4) . . ?
N25 Fe2 N6 92.7(4) . . ?
N25 Fe2 N10 88.5(3) . . ?
N25 Fe2 N26 91.5(4) . . ?
N25 Fe2 O1 92.0(4) . . ?
N26 Fe2 N2 90.4(3) . . ?
N26 Fe2 N6 94.8(4) . . ?
N26 Fe2 N10 177.5(4) . . ?
N26 Fe2 O1 87.8(4) . . ?
O1 Fe2 N10 89.8(3) . . ?
N14 Fe3 N18 83.7(3) . . ?
N22 Fe3 N14 93.4(4) . . ?
N22 Fe3 N18 82.4(4) . . ?
N22 Fe3 N27 87.3(4) . . ?
N22 Fe3 N29 170.8(5) . . ?
N27 Fe3 N14 176.7(5) . . ?
N27 Fe3 N18 93.2(4) . . ?
N27 Fe3 N29 86.1(5) . . ?
N28 Fe3 N14 88.3(4) . . ?
N28 Fe3 N18 170.5(4) . . ?
N28 Fe3 N22 92.9(4) . . ?
N28 Fe3 N27 94.9(4) . . ?
N28 Fe3 N29 94.1(5) . . ?
N29 Fe3 N14 92.9(5) . . ?
N29 Fe3 N18 91.5(5) . . ?
N2 N1 Fe1 124.8(7) . . ?
C1 N1 Fe1 127.5(7) . . ?
C1 N1 N2 107.0(9) . . ?
N1 N2 Fe2 126.3(7) . . ?
C2 N2 Fe2 127.3(6) . . ?
C2 N2 N1 105.9(8) . . ?
C1 N3 N4 130.0(9) . . ?
C2 N3 N4 123.5(9) . . ?
C2 N3 C1 106.5(9) . . ?
N3 N4 H4A 109.7 . . ?
N3 N4 H4B 110.2 . . ?
H4A N4 H4B 108.5 . . ?
N6 N5 Fe1 124.9(7) . . ?
C3 N5 Fe1 128.6(7) . . ?
C3 N5 N6 106.5(8) . . ?
N5 N6 Fe2 126.1(6) . . ?
C4 N6 Fe2 127.8(7) . . ?
C4 N6 N5 106.1(9) . . ?
C3 N7 N8 127.9(10) . . ?
C4 N7 N8 126.1(9) . . ?
C4 N7 C3 106.0(9) . . ?
N7 N8 H8A 110.2 . . ?
N7 N8 H8B 108.4 . . ?
H8A N8 H8B 109.0 . . ?
N10 N9 Fe1 121.5(6) . . ?
C5 N9 Fe1 130.6(7) . . ?
C5 N9 N10 107.9(8) . . ?
N9 N10 Fe2 128.0(6) . . ?
C6 N10 Fe2 126.6(6) . . ?
C6 N10 N9 105.0(8) . . ?
C5 N11 N12 128.6(8) . . ?
C6 N11 N12 125.5(8) . . ?
C6 N11 C5 105.8(8) . . ?
N11 N12 H12A 112.0 . . ?
N11 N12 H12B 110.9 . . ?
H12A N12 H12B 107.3 . . ?
N14 N13 Fe1 123.7(6) . . ?
C11 N13 Fe1 129.1(7) . . ?
C11 N13 N14 106.3(8) . . ?
N13 N14 Fe3 128.1(7) . . ?
C12 N14 Fe3 124.8(7) . . ?
C12 N14 N13 107.1(8) . . ?
C11 N15 N16 128.2(9) . . ?
C11 N15 C12 107.4(9) . . ?
C12 N15 N16 124.4(10) . . ?
N15 N16 H16A 109.4 . . ?
N15 N16 H16B 108.8 . . ?
H16A N16 H16B 107.6 . . ?
N18 N17 Fe1 125.5(7) . . ?
C7 N17 Fe1 128.1(8) . . ?
C7 N17 N18 106.3(9) . . ?
N17 N18 Fe3 124.9(7) . . ?
C8 N18 Fe3 126.7(9) . . ?
C8 N18 N17 108.4(11) . . ?
C7 N19 N20 127.3(13) . . ?
C8 N19 N20 126.1(13) . . ?
C8 N19 C7 106.5(11) . . ?
N19 N20 H20A 109.6 . . ?
N19 N20 H20B 109.5 . . ?
H20A N20 H20B 109.2 . . ?
N22 N21 Fe1 122.8(8) . . ?
C9 N21 Fe1 127.7(11) . . ?
C9 N21 N22 108.0(12) . . ?
N21 N22 Fe3 129.0(8) . . ?
C10 N22 Fe3 123.5(10) . . ?
C10 N22 N21 107.3(12) . . ?
C9 N23 N24 125.8(17) . . ?
C10 N23 N24 125.7(16) . . ?
C10 N23 C9 108.4(14) . . ?
N23 N24 H24A 110.0 . . ?
N23 N24 H24B 116.2 . . ?
H24A N24 H24B 103.6 . . ?
C13 N25 Fe2 172.0(11) . . ?
C14 N26 Fe2 172.1(10) . . ?
C15 N27 Fe3 167.6(12) . . ?
C16 N28 Fe3 166.0(10) . . ?
C17 N29 Fe3 138.1(12) . . ?
N1 C1 N3 110.2(9) . . ?
N1 C1 H1 124.9 . . ?
N3 C1 H1 124.9 . . ?
N2 C2 N3 110.3(9) . . ?
N2 C2 H2 124.8 . . ?
N3 C2 H2 124.8 . . ?
N5 C3 N7 110.9(10) . . ?
N5 C3 H3 124.6 . . ?
N7 C3 H3 124.6 . . ?
N6 C4 N7 110.5(8) . . ?
N6 C4 H4 124.7 . . ?
N7 C4 H4 124.8 . . ?
N9 C5 N11 109.1(8) . . ?
N9 C5 H5 125.5 . . ?
N11 C5 H5 125.5 . . ?
N10 C6 N11 112.2(8) . . ?
N10 C6 H6 123.9 . . ?
N11 C6 H6 123.9 . . ?
N17 C7 N19 109.4(11) . . ?
N17 C7 H7 125.3 . . ?
N19 C7 H7 125.3 . . ?
N18 C8 N19 109.3(12) . . ?
N18 C8 H8 125.4 . . ?
N19 C8 H8 125.4 . . ?
N21 C9 N23 106.9(16) . . ?
N21 C9 H9 126.6 . . ?
N23 C9 H9 126.6 . . ?
N22 C10 N23 109.3(15) . . ?
N22 C10 H10 125.4 . . ?
N23 C10 H10 125.4 . . ?
N13 C11 N15 110.6(9) . . ?
N13 C11 H11 124.7 . . ?
N15 C11 H11 124.7 . . ?
N14 C12 N15 108.6(10) . . ?
N14 C12 H12 125.7 . . ?
N15 C12 H12 125.7 . . ?
N25 C13 S1 177.0(13) . . ?
N26 C14 S2 178.4(13) . . ?
N27 C15 S4 179.3(17) . . ?
N28 C16 S3 177.7(12) . . ?
N29 C17 S5 171.9(14) . . ?
N30 C18 S6 177.2(12) . . ?
Fe2 O1 H1A 119.5 . . ?
Fe2 O1 H1B 114.0 . . ?
H1A O1 H1B 115.0 . . ?

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
Fe1 N1 N2 Fe2 4.5(12) . . . . ?
Fe1 N1 N2 C2 -168.4(7) . . . . ?
Fe1 N1 C1 N3 168.2(7) . . . . ?
Fe1 N5 N6 Fe2 -4.1(11) . . . . ?
Fe1 N5 N6 C4 176.6(7) . . . . ?
Fe1 N5 C3 N7 -176.4(6) . . . . ?
Fe1 N9 N10 Fe2 5.9(11) . . . . ?
Fe1 N9 N10 C6 179.9(7) . . . . ?
Fe1 N9 C5 N11 -179.4(7) . . . . ?
Fe1 N13 N14 Fe3 -13.3(13) . . . . ?
Fe1 N13 N14 C12 170.1(8) . . . . ?
Fe1 N13 C11 N15 -171.1(8) . . . . ?
Fe1 N17 N18 Fe3 -4.0(12) . . . . ?
Fe1 N17 N18 C8 176.3(8) . . . . ?
Fe1 N17 C7 N19 -175.9(7) . . . . ?
Fe1 N21 N22 Fe3 20.5(13) . . . . ?
Fe1 N21 N22 C10 -164.5(9) . . . . ?
Fe1 N21 C9 N23 164.9(9) . . . . ?
Fe2 N2 C2 N3 -174.6(7) . . . . ?
Fe2 N6 C4 N7 -178.6(7) . . . . ?
Fe2 N10 C6 N11 173.6(7) . . . . ?
Fe3 N14 C12 N15 -175.1(8) . . . . ?
Fe3 N18 C8 N19 -178.8(8) . . . . ?
Fe3 N22 C10 N23 172.7(9) . . . . ?
N1 N2 C2 N3 -1.7(12) . . . . ?
N2 N1 C1 N3 -2.3(13) . . . . ?
N4 N3 C1 N1 -175.7(10) . . . . ?
N4 N3 C2 N2 177.6(9) . . . . ?
N5 N6 C4 N7 0.7(11) . . . . ?
N6 N5 C3 N7 1.3(11) . . . . ?
N8 N7 C3 N5 -179.9(9) . . . . ?
N8 N7 C4 N6 179.1(9) . . . . ?
N9 N10 C6 N11 -0.5(12) . . . . ?
N10 N9 C5 N11 0.6(12) . . . . ?
N12 N11 C5 N9 -178.5(10) . . . . ?
N12 N11 C6 N10 178.6(10) . . . . ?
N13 N14 C12 N15 1.7(14) . . . . ?
N14 N13 C11 N15 -1.7(13) . . . . ?
N16 N15 C11 N13 -178.1(10) . . . . ?
N16 N15 C12 N14 178.1(10) . . . . ?
N17 N18 C8 N19 0.9(14) . . . . ?
N18 N17 C7 N19 2.3(12) . . . . ?
N20 N19 C7 N17 174.2(11) . . . . ?
N20 N19 C8 N18 -175.6(11) . . . . ?
N21 N22 C10 N23 -2.7(16) . . . . ?
N22 N21 C9 N23 -1.1(14) . . . . ?
N24 N23 C9 N21 -178.3(17) . . . . ?
N24 N23 C10 N22 179.8(17) . . . . ?
C1 N1 N2 Fe2 175.4(7) . . . . ?
C1 N1 N2 C2 2.4(12) . . . . ?
C1 N3 C2 N2 0.4(13) . . . . ?
C2 N3 C1 N1 1.2(13) . . . . ?
C3 N5 N6 Fe2 178.1(7) . . . . ?
C3 N5 N6 C4 -1.2(10) . . . . ?
C3 N7 C4 N6 0.1(11) . . . . ?
C4 N7 C3 N5 -0.9(11) . . . . ?
C5 N9 N10 Fe2 -174.1(8) . . . . ?
C5 N9 N10 C6 -0.1(11) . . . . ?
C5 N11 C6 N10 0.9(13) . . . . ?
C6 N11 C5 N9 -0.9(12) . . . . ?
C7 N17 N18 Fe3 177.7(7) . . . . ?
C7 N17 N18 C8 -2.0(12) . . . . ?
C7 N19 C8 N18 0.5(14) . . . . ?
C8 N19 C7 N17 -1.8(13) . . . . ?
C9 N21 N22 Fe3 -172.7(9) . . . . ?
C9 N21 N22 C10 2.3(14) . . . . ?
C9 N23 C10 N22 2.0(18) . . . . ?
C10 N23 C9 N21 -0.5(17) . . . . ?
C11 N13 N14 Fe3 176.6(8) . . . . ?
C11 N13 N14 C12 -0.1(13) . . . . ?
C11 N15 C12 N14 -2.7(14) . . . . ?
C12 N15 C11 N13 2.7(14) . . . . ?

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

data_a
_database_code_depnum_ccdc_archive 'CCDC 1578877'
_audit_update_record             
;
2018-02-09 deposited with the CCDC.
2018-02-09 downloaded from the CCDC.
;
_audit_creation_date             2018-02-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H28 Fe3 N28 O2 S4, 2(C N S), H2 O'
_chemical_formula_sum            'C18 H30 Fe3 N30 O3 S6'
_chemical_formula_weight         1074.63
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   10.8323(4)
_cell_length_b                   11.6921(4)
_cell_length_c                   31.5984(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4002.0(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9844
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.38
_cell_measurement_theta_min      2.56
_shelx_estimated_absorpt_T_max   0.868
_shelx_estimated_absorpt_T_min   0.811
_exptl_absorpt_coefficient_mu    1.457
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6468
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0917 before and 0.0588 after correction. The Ratio of minimum to maximum transmission is 0.8675. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.784
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2184
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_av_unetI/netI     0.0456
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            44718
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.487
_diffrn_reflns_theta_min         2.280
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.789
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                8138
_reflns_number_total             9133
_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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 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    ?
_refine_diff_density_max         0.480
_refine_diff_density_min         -0.608
_refine_diff_density_rms         0.073
_refine_ls_abs_structure_details 
;
 Flack x determined using 3252 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.000(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         9133
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0308
_refine_ls_restrained_S_all      1.022
_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)+(0.0260P)²+2.0406P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0603
_refine_ls_wR_factor_ref         0.0626
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups, All O(H,H,H,H,H,H,H,H,H,H) groups
 At 1.5 times of:
  All O(H,H,H,H,H,H) groups
2.a Riding coordinates:
 O3(H8A,H8B,H4A,H4B,H12A,H12B,H20A,H20B,H2A,H2B,H1A,H1B,H16A,H16B,H3A,H3B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9),
 C10(H10), C11(H11), C12(H12)
2.c X=CH2 refined with riding coordinates:
 N24(H24A,H24B)
;
_atom_sites_solution_hydrogens   mixed
_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 0.19880(5) 0.07664(4) 0.12106(2) 0.00781(11) Uani 1 1 d . . . . .
Fe2 Fe 0.33188(5) 0.11296(4) 0.23278(2) 0.00963(12) Uani 1 1 d . . . . .
Fe3 Fe 0.07585(5) 0.06191(4) 0.00726(2) 0.01092(12) Uani 1 1 d . . . . .
N1 N 0.3292(3) 0.1902(2) 0.13670(9) 0.0092(6) Uani 1 1 d . . . . .
N2 N 0.3777(3) 0.2106(3) 0.17662(9) 0.0108(7) Uani 1 1 d . . . . .
N3 N 0.4417(3) 0.3450(3) 0.13459(10) 0.0109(7) Uani 1 1 d . . . . .
N4 N 0.4943(3) 0.4501(2) 0.12209(11) 0.0147(7) Uani 1 1 d . . . . .
N5 N 0.0981(3) 0.1137(3) 0.17212(9) 0.0092(6) Uani 1 1 d . . . . .
N6 N 0.1438(3) 0.1330(3) 0.21253(9) 0.0101(7) Uani 1 1 d . . . . .
N7 N -0.0555(3) 0.1556(3) 0.21353(10) 0.0114(7) Uani 1 1 d . . . . .
N8 N -0.1739(3) 0.1828(3) 0.22929(10) 0.0153(7) Uani 1 1 d . . . . .
N9 N 0.2830(3) -0.0499(2) 0.15224(9) 0.0089(6) Uani 1 1 d . . . . .
N10 N 0.3305(3) -0.0406(2) 0.19300(9) 0.0101(6) Uani 1 1 d . . . . .
N11 N 0.3518(3) -0.2167(2) 0.17169(10) 0.0095(7) Uani 1 1 d . . . . .
N12 N 0.3870(3) -0.3335(3) 0.17271(11) 0.0149(7) Uani 1 1 d . . . . .
N13 N 0.1126(3) 0.2042(3) 0.09228(9) 0.0096(7) Uani 1 1 d . . . . .
N14 N 0.0694(3) 0.2032(3) 0.05101(9) 0.0123(7) Uani 1 1 d . . . . .
N15 N 0.0284(3) 0.3690(3) 0.07897(9) 0.0103(7) Uani 1 1 d . . . . .
N16 N -0.0175(3) 0.4819(3) 0.08191(10) 0.0161(7) Uani 1 1 d . . . . .
N17 N 0.0663(3) -0.0330(2) 0.10236(9) 0.0098(6) Uani 1 1 d . . . . .
N18 N 0.0204(3) -0.0426(3) 0.06131(9) 0.0111(7) Uani 1 1 d . . . . .
N19 N -0.0591(3) -0.1778(2) 0.09974(10) 0.0117(7) Uani 1 1 d . . . . .
N20 N -0.1230(3) -0.2797(3) 0.10977(11) 0.0192(8) Uani 1 1 d . . . . .
N21 N 0.3003(3) 0.0375(2) 0.07084(9) 0.0106(7) Uani 1 1 d . . . . .
N22 N 0.2584(3) 0.0256(3) 0.02971(9) 0.0109(7) Uani 1 1 d . . . . .
N23 N 0.4529(3) -0.0163(3) 0.03113(10) 0.0129(7) Uani 1 1 d . . . . .
N24 N 0.5721(3) -0.0418(3) 0.01590(10) 0.0214(8) Uani 1 1 d . . . . .
H24A H 0.583989 -0.053202 -0.011328 0.026 Uiso 1 1 calc R . . . .
H24B H 0.634536 -0.046435 0.033619 0.026 Uiso 1 1 calc R . . . .
N25 N 0.2864(3) 0.0094(3) 0.28408(11) 0.0209(8) Uani 1 1 d . . . . .
N26 N 0.3330(3) 0.2625(3) 0.27061(10) 0.0151(7) Uani 1 1 d . . . . .
N27 N 0.0723(3) -0.0767(3) -0.03420(10) 0.0147(7) Uani 1 1 d . . . . .
N28 N 0.1371(3) 0.1811(3) -0.03968(10) 0.0164(8) Uani 1 1 d . . . . .
N29 N 0.2741(3) 0.5257(3) 0.07367(11) 0.0192(8) Uani 1 1 d . . . . .
N30 N 0.0748(4) 0.6311(3) 0.16328(11) 0.0241(8) Uani 1 1 d . . . . .
S1 S 0.21935(10) -0.13610(9) 0.35055(3) 0.0195(2) Uani 1 1 d . . . . .
S2 S 0.31681(10) 0.44994(8) 0.32593(3) 0.0160(2) Uani 1 1 d . . . . .
S3 S 0.23501(10) 0.37040(9) -0.08244(3) 0.0193(2) Uani 1 1 d . . . . .
S4 S 0.07445(10) -0.25344(8) -0.09409(3) 0.0158(2) Uani 1 1 d . . . . .
S5 S 0.17361(10) 0.44208(9) 0.20688(3) 0.0199(2) Uani 1 1 d . . . . .
S6 S 0.23493(10) 0.73828(9) 0.03482(3) 0.0204(2) Uani 1 1 d . . . . .
C1 C 0.3713(3) 0.2725(3) 0.11176(12) 0.0112(8) Uani 1 1 d . . . . .
H1 H 0.354613 0.279316 0.082360 0.013 Uiso 1 1 calc R . . . .
C2 C 0.4433(4) 0.3043(3) 0.17429(12) 0.0127(8) Uani 1 1 d . . . . .
H2 H 0.485778 0.338515 0.197335 0.015 Uiso 1 1 calc R . . . .
C3 C -0.0218(3) 0.1268(3) 0.17371(11) 0.0101(8) Uani 1 1 d . . . . .
H3 H -0.076615 0.117597 0.150498 0.012 Uiso 1 1 calc R . . . .
C4 C 0.0493(3) 0.1586(3) 0.23663(12) 0.0123(8) Uani 1 1 d . . . . .
H4 H 0.053784 0.176597 0.265910 0.015 Uiso 1 1 calc R . . . .
C5 C 0.2977(3) -0.1569(3) 0.14003(11) 0.0097(8) Uani 1 1 d . . . . .
H5 H 0.274053 -0.187200 0.113330 0.012 Uiso 1 1 calc R . . . .
C6 C 0.3702(3) -0.1428(3) 0.20340(12) 0.0123(8) Uani 1 1 d . . . . .
H6 H 0.406983 -0.161678 0.229784 0.015 Uiso 1 1 calc R . . . .
C7 C 0.0152(3) -0.1144(3) 0.12467(12) 0.0110(8) Uani 1 1 d . . . . .
H7 H 0.028380 -0.127037 0.154021 0.013 Uiso 1 1 calc R . . . .
C8 C -0.0527(4) -0.1319(3) 0.06074(12) 0.0145(8) Uani 1 1 d . . . . .
H8 H -0.094695 -0.160041 0.036487 0.017 Uiso 1 1 calc R . . . .
C9 C 0.4179(4) 0.0104(3) 0.07068(12) 0.0128(8) Uani 1 1 d . . . . .
H9 H 0.470194 0.009823 0.094813 0.015 Uiso 1 1 calc R . . . .
C10 C 0.3519(4) -0.0074(3) 0.00677(12) 0.0138(8) Uani 1 1 d . . . . .
H10 H 0.348980 -0.022843 -0.022728 0.017 Uiso 1 1 calc R . . . .
C11 C 0.0872(3) 0.3055(3) 0.10829(12) 0.0112(8) Uani 1 1 d . . . . .
H11 H 0.107268 0.329902 0.136133 0.013 Uiso 1 1 calc R . . . .
C12 C 0.0190(4) 0.3030(3) 0.04409(12) 0.0151(9) Uani 1 1 d . . . . .
H12 H -0.018652 0.325708 0.018278 0.018 Uiso 1 1 calc R . . . .
C13 C 0.2568(4) -0.0491(3) 0.31189(13) 0.0152(8) Uani 1 1 d . . . . .
C14 C 0.3245(4) 0.3396(3) 0.29378(12) 0.0127(8) Uani 1 1 d . . . . .
C15 C 0.0727(4) -0.1505(3) -0.05878(12) 0.0120(8) Uani 1 1 d . . . . .
C16 C 0.1776(4) 0.2590(3) -0.05762(12) 0.0142(8) Uani 1 1 d . . . . .
C17 C 0.2593(3) 0.6147(4) 0.05787(12) 0.0150(9) Uani 1 1 d . . . . .
C18 C 0.1130(4) 0.5513(4) 0.18100(12) 0.0172(9) Uani 1 1 d . . . . .
O1 O 0.5283(3) 0.1005(2) 0.24364(9) 0.0229(7) Uani 1 1 d . . . . .
O2 O -0.1156(2) 0.1051(2) -0.00734(9) 0.0179(6) Uani 1 1 d . . . . .
O3 O 0.9560(4) 0.3798(3) 0.27784(11) 0.0514(10) Uani 1 1 d . . . . .
H8A H -0.213385 0.116729 0.236890 0.062 Uiso 1 1 d R . . . .
H8B H -0.219955 0.209979 0.208960 0.062 Uiso 1 1 d R . . . .
H4A H 0.564385 0.439229 0.115910 0.062 Uiso 1 1 d R . . . .
H4B H 0.438205 0.484329 0.107870 0.062 Uiso 1 1 d R . . . .
H12A H 0.448865 -0.342601 0.159350 0.062 Uiso 1 1 d R . . . .
H12B H 0.325345 -0.376711 0.169270 0.062 Uiso 1 1 d R . . . .
H20A H -0.090825 -0.317091 0.131610 0.062 Uiso 1 1 d R . . . .
H20B H -0.201855 -0.270631 0.118050 0.062 Uiso 1 1 d R . . . .
H2A H -0.156655 0.057219 -0.024570 0.077 Uiso 1 1 d R . . . .
H2B H -0.168385 0.103239 0.015000 0.077 Uiso 1 1 d R . . . .
H1A H 0.545455 0.090529 0.269490 0.077 Uiso 1 1 d R . . . .
H1B H 0.555925 0.043529 0.228220 0.077 Uiso 1 1 d R . . . .
H16A H 0.040445 0.524649 0.087790 0.062 Uiso 1 1 d R . . . .
H16B H -0.067395 0.478519 0.105970 0.062 Uiso 1 1 d R . . . .
H3A H 0.905675 0.410359 0.267980 0.077 Uiso 1 1 d R . . . .
H3B H 1.028005 0.394109 0.262120 0.077 Uiso 1 1 d R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 2.001(3) . ?
Fe1 N5 1.995(3) . ?
Fe1 N9 1.998(3) . ?
Fe1 N13 1.981(3) . ?
Fe1 N17 2.013(3) . ?
Fe1 N21 1.984(3) . ?
Fe2 N2 2.167(3) . ?
Fe2 N6 2.148(3) . ?
Fe2 N10 2.192(3) . ?
Fe2 N25 2.082(3) . ?
Fe2 N26 2.118(3) . ?
Fe2 O1 2.160(3) . ?
Fe3 N14 2.155(3) . ?
Fe3 N18 2.184(3) . ?
Fe3 N22 2.144(3) . ?
Fe3 N27 2.084(3) . ?
Fe3 N28 2.141(3) . ?
Fe3 O2 2.184(3) . ?
N1 N2 1.387(4) . ?
N1 C1 1.324(5) . ?
N2 C2 1.308(5) . ?
N3 N4 1.411(4) . ?
N3 C1 1.349(5) . ?
N3 C2 1.342(5) . ?
N4 H4A 0.7944 . ?
N4 H4B 0.8549 . ?
N5 N6 1.388(4) . ?
N5 C3 1.309(5) . ?
N6 C4 1.311(5) . ?
N7 N8 1.412(4) . ?
N7 C3 1.353(5) . ?
N7 C4 1.350(5) . ?
N8 H8A 0.9149 . ?
N8 H8B 0.8737 . ?
N9 N10 1.391(4) . ?
N9 C5 1.319(5) . ?
N10 C6 1.311(5) . ?
N11 N12 1.419(4) . ?
N11 C5 1.354(5) . ?
N11 C6 1.338(5) . ?
N12 H12A 0.7993 . ?
N12 H12B 0.8443 . ?
N13 N14 1.386(4) . ?
N13 C11 1.317(5) . ?
N14 C12 1.306(5) . ?
N15 N16 1.413(4) . ?
N15 C11 1.348(5) . ?
N15 C12 1.350(5) . ?
N16 H16A 0.8238 . ?
N16 H16B 0.9338 . ?
N17 N18 1.394(4) . ?
N17 C7 1.308(5) . ?
N18 C8 1.311(5) . ?
N19 N20 1.414(4) . ?
N19 C7 1.348(5) . ?
N19 C8 1.346(5) . ?
N20 H20A 0.8885 . ?
N20 H20B 0.8993 . ?
N21 N22 1.384(4) . ?
N21 C9 1.312(5) . ?
N22 C10 1.303(5) . ?
N23 N24 1.410(4) . ?
N23 C9 1.343(5) . ?
N23 C10 1.341(5) . ?
N24 H24A 0.8800 . ?
N24 H24B 0.8800 . ?
N25 C13 1.159(5) . ?
N26 C14 1.165(5) . ?
N27 C15 1.161(5) . ?
N28 C16 1.159(5) . ?
N29 C17 1.165(5) . ?
N30 C18 1.164(5) . ?
S1 C13 1.640(4) . ?
S2 C14 1.644(4) . ?
S3 C16 1.643(4) . ?
S4 C15 1.642(4) . ?
S5 C18 1.653(4) . ?
S6 C17 1.640(4) . ?
C1 H1 0.9500 . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
O1 H1A 0.8457 . ?
O1 H1B 0.8777 . ?
O2 H2A 0.8985 . ?
O2 H2B 0.9086 . ?
O3 H3A 0.7226 . ?
O3 H3B 0.9395 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Fe1 N17 176.88(12) . . ?
N5 Fe1 N1 92.40(12) . . ?
N5 Fe1 N9 90.65(12) . . ?
N5 Fe1 N17 89.19(12) . . ?
N9 Fe1 N1 92.73(12) . . ?
N9 Fe1 N17 89.93(12) . . ?
N13 Fe1 N1 86.92(12) . . ?
N13 Fe1 N5 87.15(12) . . ?
N13 Fe1 N9 177.75(13) . . ?
N13 Fe1 N17 90.49(12) . . ?
N13 Fe1 N21 93.89(12) . . ?
N21 Fe1 N1 87.68(12) . . ?
N21 Fe1 N5 178.97(13) . . ?
N21 Fe1 N9 88.31(12) . . ?
N21 Fe1 N17 90.78(12) . . ?
N2 Fe2 N10 87.91(11) . . ?
N6 Fe2 N2 85.16(11) . . ?
N6 Fe2 N10 84.94(11) . . ?
N6 Fe2 O1 171.42(11) . . ?
N25 Fe2 N2 176.09(13) . . ?
N25 Fe2 N6 94.07(13) . . ?
N25 Fe2 N10 88.20(12) . . ?
N25 Fe2 N26 92.40(13) . . ?
N25 Fe2 O1 94.01(13) . . ?
N26 Fe2 N2 91.49(12) . . ?
N26 Fe2 N6 94.80(12) . . ?
N26 Fe2 N10 179.36(12) . . ?
N26 Fe2 O1 87.72(12) . . ?
O1 Fe2 N2 86.57(12) . . ?
O1 Fe2 N10 92.44(11) . . ?
N14 Fe3 N18 85.31(12) . . ?
N14 Fe3 O2 85.84(11) . . ?
N18 Fe3 O2 91.90(11) . . ?
N22 Fe3 N14 88.27(12) . . ?
N22 Fe3 N18 83.34(11) . . ?
N22 Fe3 O2 172.72(11) . . ?
N27 Fe3 N14 176.92(14) . . ?
N27 Fe3 N18 92.96(12) . . ?
N27 Fe3 N22 94.06(12) . . ?
N27 Fe3 N28 94.39(12) . . ?
N27 Fe3 O2 91.69(12) . . ?
N28 Fe3 N14 87.44(12) . . ?
N28 Fe3 N18 172.39(12) . . ?
N28 Fe3 N22 94.15(13) . . ?
N28 Fe3 O2 89.87(12) . . ?
N2 N1 Fe1 127.3(2) . . ?
C1 N1 Fe1 125.3(3) . . ?
C1 N1 N2 106.6(3) . . ?
N1 N2 Fe2 124.6(2) . . ?
C2 N2 Fe2 127.7(3) . . ?
C2 N2 N1 107.4(3) . . ?
C1 N3 N4 128.7(3) . . ?
C2 N3 N4 124.5(3) . . ?
C2 N3 C1 106.5(3) . . ?
N3 N4 H4A 108.4 . . ?
N3 N4 H4B 105.6 . . ?
H4A N4 H4B 128.7 . . ?
N6 N5 Fe1 125.8(2) . . ?
C3 N5 Fe1 126.8(2) . . ?
C3 N5 N6 107.4(3) . . ?
N5 N6 Fe2 126.5(2) . . ?
C4 N6 Fe2 126.4(2) . . ?
C4 N6 N5 107.0(3) . . ?
C3 N7 N8 129.0(3) . . ?
C4 N7 N8 124.5(3) . . ?
C4 N7 C3 106.4(3) . . ?
N7 N8 H8A 109.1 . . ?
N7 N8 H8B 110.0 . . ?
H8A N8 H8B 103.5 . . ?
N10 N9 Fe1 124.6(2) . . ?
C5 N9 Fe1 127.8(2) . . ?
C5 N9 N10 107.5(3) . . ?
N9 N10 Fe2 126.7(2) . . ?
C6 N10 Fe2 126.9(2) . . ?
C6 N10 N9 106.4(3) . . ?
C5 N11 N12 129.0(3) . . ?
C6 N11 N12 124.4(3) . . ?
C6 N11 C5 106.5(3) . . ?
N11 N12 H12A 109.9 . . ?
N11 N12 H12B 111.2 . . ?
H12A N12 H12B 121.0 . . ?
N14 N13 Fe1 125.8(2) . . ?
C11 N13 Fe1 126.8(3) . . ?
C11 N13 N14 107.4(3) . . ?
N13 N14 Fe3 126.8(2) . . ?
C12 N14 Fe3 126.2(3) . . ?
C12 N14 N13 106.9(3) . . ?
C11 N15 N16 129.5(3) . . ?
C11 N15 C12 106.3(3) . . ?
C12 N15 N16 124.2(3) . . ?
N15 N16 H16A 108.3 . . ?
N15 N16 H16B 102.6 . . ?
H16A N16 H16B 106.4 . . ?
N18 N17 Fe1 125.4(2) . . ?
C7 N17 Fe1 127.4(3) . . ?
C7 N17 N18 107.0(3) . . ?
N17 N18 Fe3 125.8(2) . . ?
C8 N18 Fe3 127.0(2) . . ?
C8 N18 N17 107.0(3) . . ?
C7 N19 N20 128.6(3) . . ?
C8 N19 N20 124.5(3) . . ?
C8 N19 C7 106.6(3) . . ?
N19 N20 H20A 113.4 . . ?
N19 N20 H20B 115.5 . . ?
H20A N20 H20B 101.8 . . ?
N22 N21 Fe1 126.4(2) . . ?
C9 N21 Fe1 126.6(3) . . ?
C9 N21 N22 106.9(3) . . ?
N21 N22 Fe3 126.4(2) . . ?
C10 N22 Fe3 126.3(3) . . ?
C10 N22 N21 107.3(3) . . ?
C9 N23 N24 128.7(3) . . ?
C10 N23 N24 124.6(3) . . ?
C10 N23 C9 106.6(3) . . ?
N23 N24 H24A 120.0 . . ?
N23 N24 H24B 120.0 . . ?
H24A N24 H24B 120.0 . . ?
C13 N25 Fe2 177.3(3) . . ?
C14 N26 Fe2 173.2(3) . . ?
C15 N27 Fe3 176.7(3) . . ?
C16 N28 Fe3 165.4(3) . . ?
N1 C1 N3 109.5(3) . . ?
N1 C1 H1 125.3 . . ?
N3 C1 H1 125.3 . . ?
N2 C2 N3 110.1(3) . . ?
N2 C2 H2 125.0 . . ?
N3 C2 H2 125.0 . . ?
N5 C3 N7 109.5(3) . . ?
N5 C3 H3 125.3 . . ?
N7 C3 H3 125.3 . . ?
N6 C4 N7 109.7(3) . . ?
N6 C4 H4 125.2 . . ?
N7 C4 H4 125.2 . . ?
N9 C5 N11 109.0(3) . . ?
N9 C5 H5 125.5 . . ?
N11 C5 H5 125.5 . . ?
N10 C6 N11 110.6(3) . . ?
N10 C6 H6 124.7 . . ?
N11 C6 H6 124.7 . . ?
N17 C7 N19 109.7(3) . . ?
N17 C7 H7 125.1 . . ?
N19 C7 H7 125.1 . . ?
N18 C8 N19 109.6(3) . . ?
N18 C8 H8 125.2 . . ?
N19 C8 H8 125.2 . . ?
N21 C9 N23 109.5(3) . . ?
N21 C9 H9 125.3 . . ?
N23 C9 H9 125.3 . . ?
N22 C10 N23 109.7(3) . . ?
N22 C10 H10 125.1 . . ?
N23 C10 H10 125.1 . . ?
N13 C11 N15 109.3(3) . . ?
N13 C11 H11 125.4 . . ?
N15 C11 H11 125.4 . . ?
N14 C12 N15 110.1(3) . . ?
N14 C12 H12 125.0 . . ?
N15 C12 H12 125.0 . . ?
N25 C13 S1 177.5(4) . . ?
N26 C14 S2 178.1(4) . . ?
N27 C15 S4 179.0(4) . . ?
N28 C16 S3 179.2(4) . . ?
N29 C17 S6 178.3(4) . . ?
N30 C18 S5 177.0(4) . . ?
Fe2 O1 H1A 112.3 . . ?
Fe2 O1 H1B 107.4 . . ?
H1A O1 H1B 110.9 . . ?
Fe3 O2 H2A 117.0 . . ?
Fe3 O2 H2B 115.3 . . ?
H2A O2 H2B 98.3 . . ?
H3A O3 H3B 108.1 . . ?

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

data_c
_database_code_depnum_ccdc_archive 'CCDC 1578880'
_audit_update_record             
;
2018-02-09 deposited with the CCDC.
2018-02-09 downloaded from the CCDC.
;
_audit_creation_date             2018-02-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H26 Fe3 N29 O S5, C N S'
_chemical_formula_sum            'C18 H26 Fe3 N30 O S6'
_chemical_formula_weight         1038.60
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   11.131(3)
_cell_length_b                   11.508(5)
_cell_length_c                   32.090(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4110(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9884
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.534
_cell_measurement_theta_min      2.541
_shelx_estimated_absorpt_T_max   0.869
_shelx_estimated_absorpt_T_min   0.740
_exptl_absorpt_coefficient_mu    1.412
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6314
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0702 before and 0.0641 after correction. The Ratio of minimum to maximum transmission is 0.8473. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.678
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2104
_exptl_crystal_size_max          0.227
_exptl_crystal_size_mid          0.186
_exptl_crystal_size_min          0.102
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0564
_diffrn_reflns_av_unetI/netI     0.0509
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            42839
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.414
_diffrn_reflns_theta_max         25.414
_diffrn_reflns_theta_min         2.539
_diffrn_ambient_temperature      293.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.779
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                5852
_reflns_number_total             7567
_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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.608
_refine_diff_density_min         -0.540
_refine_diff_density_rms         0.070
_refine_ls_abs_structure_details 
;
 Flack x determined using 2133 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.023(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     529
_refine_ls_number_reflns         7567
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0718
_refine_ls_R_factor_gt           0.0475
_refine_ls_restrained_S_all      1.019
_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)+(0.0356P)²+7.5545P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0993
_refine_ls_wR_factor_ref         0.1073
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups, All O(H,H) groups
2.a Riding coordinates:
 N16(H16A,H16B)
2.b Rotating group:
 N4(H4A,H4B), N8(H8A,H8B), N12(H12A,H12B), N20(H20A,H20B), N24(H24A,H24B),
 O1(H1A,H1B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9),
 C10(H10), C11(H11), C12(H12)
;
_atom_sites_solution_hydrogens   mixed
_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 0.17854(10) 0.06672(8) 0.11962(3) 0.0333(2) Uani 1 1 d . . . . .
Fe2 Fe 0.31911(11) 0.11195(9) 0.23007(3) 0.0380(3) Uani 1 1 d . . . . .
Fe3 Fe 0.05151(13) 0.04677(12) 0.00546(3) 0.0589(4) Uani 1 1 d . . . . .
N1 N 0.3176(6) 0.1923(5) 0.13528(17) 0.0415(15) Uani 1 1 d . . . . .
N2 N 0.3621(5) 0.2123(5) 0.17512(17) 0.0327(14) Uani 1 1 d . . . . .
N3 N 0.4242(6) 0.3495(5) 0.13403(17) 0.0365(14) Uani 1 1 d . . . . .
N4 N 0.4795(6) 0.4554(5) 0.1225(2) 0.0514(17) Uani 1 1 d . . . . .
H4A H 0.5484 0.4409 0.1110 0.062 Uiso 1 1 d GR . . . .
H4B H 0.4347 0.4918 0.1047 0.062 Uiso 1 1 d GR . . . .
N5 N 0.0788(6) 0.1091(5) 0.17602(17) 0.0367(14) Uani 1 1 d . . . . .
N6 N 0.1310(6) 0.1292(5) 0.21492(17) 0.0385(15) Uani 1 1 d . . . . .
N7 N -0.0606(6) 0.1582(5) 0.21973(19) 0.0423(15) Uani 1 1 d . . . . .
N8 N -0.1738(7) 0.1850(7) 0.2367(2) 0.066(2) Uani 1 1 d . . . . .
H8A H -0.2077 0.1221 0.2456 0.079 Uiso 1 1 d GR . . . .
H8B H -0.1650 0.2325 0.2574 0.079 Uiso 1 1 d GR . . . .
N9 N 0.2665(5) -0.0723(5) 0.15472(16) 0.0363(14) Uani 1 1 d . . . . .
N10 N 0.3222(6) -0.0511(5) 0.19249(17) 0.0383(13) Uani 1 1 d . . . . .
N11 N 0.3424(5) -0.2339(5) 0.17717(17) 0.0334(14) Uani 1 1 d . . . . .
N12 N 0.3797(7) -0.3515(5) 0.1812(2) 0.0502(18) Uani 1 1 d . . . . .
H12A H 0.3184 -0.3992 0.1811 0.060 Uiso 1 1 d GR . . . .
H12B H 0.4263 -0.3703 0.1603 0.060 Uiso 1 1 d GR . . . .
N13 N 0.0815(6) 0.2032(5) 0.08800(18) 0.0422(16) Uani 1 1 d . . . . .
N14 N 0.0271(6) 0.1879(6) 0.04939(18) 0.0480(18) Uani 1 1 d . . . . .
N15 N -0.0266(6) 0.3544(5) 0.07543(18) 0.0462(17) Uani 1 1 d . . . . .
N16 N -0.0823(8) 0.4625(6) 0.0780(2) 0.068(2) Uani 1 1 d . . . . .
H16A H -0.0247 0.5164 0.0817 0.082 Uiso 1 1 d R . . . .
H16B H -0.1308 0.4639 0.1004 0.082 Uiso 1 1 d R . . . .
N17 N 0.0378(6) -0.0548(6) 0.09917(18) 0.0431(15) Uani 1 1 d . . . . .
N18 N -0.0048(6) -0.0638(6) 0.0585(2) 0.0523(18) Uani 1 1 d . . . . .
N19 N -0.0931(6) -0.1934(6) 0.0965(3) 0.058(2) Uani 1 1 d . . . . .
N20 N -0.1628(8) -0.2917(7) 0.1075(3) 0.092(3) Uani 1 1 d . . . . .
H20A H -0.1335 -0.3215 0.1300 0.110 Uiso 1 1 d GR . . . .
H20B H -0.2361 -0.2710 0.1119 0.110 Uiso 1 1 d GR . . . .
N21 N 0.2829(6) 0.0277(5) 0.0644(2) 0.0461(17) Uani 1 1 d . . . . .
N22 N 0.2298(7) 0.0023(6) 0.02716(19) 0.0539(19) Uani 1 1 d . . . . .
N23 N 0.4154(8) -0.0491(8) 0.0240(2) 0.075(3) Uani 1 1 d . . . . .
N24 N 0.5258(10) -0.0898(14) 0.0093(3) 0.158(6) Uani 1 1 d . . . . .
H24A H 0.5563 -0.1402 0.0271 0.189 Uiso 1 1 d GR . . . .
H24B H 0.5179 -0.1260 -0.0148 0.189 Uiso 1 1 d GR . . . .
N25 N 0.2820(8) 0.0106(7) 0.2827(2) 0.067(2) Uani 1 1 d . . . . .
N26 N 0.3245(7) 0.2663(6) 0.2667(2) 0.0549(17) Uani 1 1 d . . . . .
N27 N 0.0668(9) -0.0973(7) -0.0362(2) 0.078(3) Uani 1 1 d . . . . .
N28 N 0.1160(9) 0.1710(8) -0.0379(2) 0.078(3) Uani 1 1 d . . . . .
N29 N -0.1337(9) 0.0599(10) -0.0156(2) 0.092(3) Uani 1 1 d . . . . .
N30 N 0.0331(9) 0.6208(8) 0.1576(3) 0.082(3) Uani 1 1 d . . . . .
C1 C 0.3585(7) 0.2768(7) 0.1120(2) 0.044(2) Uani 1 1 d . . . . .
H1 H 0.3432 0.2846 0.0836 0.053 Uiso 1 1 calc R . . . .
C2 C 0.4247(7) 0.3088(6) 0.1730(2) 0.0411(18) Uani 1 1 d . . . . .
H2 H 0.4637 0.3437 0.1954 0.049 Uiso 1 1 calc R . . . .
C3 C -0.0354(7) 0.1263(6) 0.1803(2) 0.0406(18) Uani 1 1 d . . . . .
H3 H -0.0920 0.1178 0.1592 0.049 Uiso 1 1 calc R . . . .
C4 C 0.0437(8) 0.1589(7) 0.2397(2) 0.048(2) Uani 1 1 d . . . . .
H4 H 0.0532 0.1780 0.2677 0.058 Uiso 1 1 calc R . . . .
C5 C 0.2809(6) -0.1825(6) 0.1465(2) 0.0356(17) Uani 1 1 d . . . . .
H5 H 0.2525 -0.2199 0.1227 0.043 Uiso 1 1 calc R . . . .
C6 C 0.3672(7) -0.1498(7) 0.2041(2) 0.0426(19) Uani 1 1 d . . . . .
H6 H 0.4114 -0.1603 0.2284 0.051 Uiso 1 1 calc R . . . .
C7 C -0.0183(7) -0.1316(7) 0.1214(3) 0.049(2) Uani 1 1 d . . . . .
H7 H -0.0087 -0.1426 0.1499 0.059 Uiso 1 1 calc R . . . .
C8 C -0.0800(9) -0.1476(9) 0.0582(3) 0.066(3) Uani 1 1 d . . . . .
H8 H -0.1204 -0.1735 0.0346 0.080 Uiso 1 1 calc R . . . .
C9 C 0.3944(9) -0.0033(8) 0.0621(3) 0.058(2) Uani 1 1 d . . . . .
H9 H 0.4510 0.0047 0.0832 0.069 Uiso 1 1 calc R . . . .
C10 C 0.3119(10) -0.0436(9) 0.0039(3) 0.072(3) Uani 1 1 d . . . . .
H10 H 0.2998 -0.0692 -0.0233 0.086 Uiso 1 1 calc R . . . .
C11 C 0.0456(8) 0.3033(6) 0.1022(2) 0.045(2) Uani 1 1 d . . . . .
H11 H 0.0681 0.3346 0.1278 0.054 Uiso 1 1 calc R . . . .
C12 C -0.0393(9) 0.2805(8) 0.0432(3) 0.059(3) Uani 1 1 d . . . . .
H12 H -0.0878 0.2931 0.0201 0.071 Uiso 1 1 calc R . . . .
C13 C 0.2682(8) -0.0547(8) 0.3091(2) 0.055(2) Uani 1 1 d . . . . .
C14 C 0.3180(8) 0.3416(7) 0.2892(2) 0.0418(17) Uani 1 1 d . . . . .
C15 C 0.0591(9) -0.1635(8) -0.0623(3) 0.059(2) Uani 1 1 d . . . . .
C16 C 0.1425(10) 0.2545(11) -0.0548(3) 0.068(3) Uani 1 1 d . . . . .
C17 C -0.1988(10) 0.0100(10) -0.0364(3) 0.071(3) Uani 1 1 d . . . . .
C18 C 0.0823(8) 0.5445(8) 0.1748(2) 0.053(2) Uani 1 1 d . . . . .
O1 O 0.5103(5) 0.0953(6) 0.23970(18) 0.074(2) Uani 1 1 d . . . . .
H1A H 0.5516 0.0661 0.2249 0.089 Uiso 1 1 d GR . . . .
H1B H 0.5338 0.0953 0.2675 0.089 Uiso 1 1 d GR . . . .
S1 S 0.2542(3) -0.1515(2) 0.34546(7) 0.0719(8) Uani 1 1 d . . . . .
S2 S 0.3127(3) 0.45182(19) 0.32161(6) 0.0604(6) Uani 1 1 d . . . . .
S3 S 0.1814(4) 0.3699(3) -0.08090(10) 0.0966(9) Uani 1 1 d . . . . .
S4 S 0.0499(3) -0.2586(2) -0.10001(7) 0.0674(7) Uani 1 1 d . . . . .
S5 S -0.2827(3) -0.0553(4) -0.07011(11) 0.1031(11) Uani 1 1 d . . . . .
S6 S 0.1508(3) 0.4419(2) 0.19878(7) 0.0700(7) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 2.177(6) . ?
Fe1 N5 2.179(6) . ?
Fe1 N9 2.188(6) . ?
Fe1 N13 2.159(6) . ?
Fe1 N17 2.200(6) . ?
Fe1 N21 2.166(6) . ?
Fe2 N2 2.161(6) . ?
Fe2 N6 2.158(6) . ?
Fe2 N10 2.231(6) . ?
Fe2 N25 2.093(7) . ?
Fe2 N26 2.131(7) . ?
Fe2 O1 2.159(6) . ?
Fe3 N14 2.168(6) . ?
Fe3 N18 2.217(8) . ?
Fe3 N22 2.165(8) . ?
Fe3 N27 2.138(8) . ?
Fe3 N28 2.119(10) . ?
Fe3 N29 2.175(9) . ?
N1 N2 1.390(8) . ?
N1 C1 1.308(9) . ?
N2 C2 1.313(9) . ?
N3 N4 1.415(8) . ?
N3 C1 1.317(9) . ?
N3 C2 1.335(9) . ?
N4 H4A 0.8662 . ?
N4 H4B 0.8658 . ?
N5 N6 1.396(8) . ?
N5 C3 1.294(10) . ?
N6 C4 1.301(10) . ?
N7 N8 1.407(9) . ?
N7 C3 1.347(9) . ?
N7 C4 1.325(10) . ?
N8 H8A 0.8651 . ?
N8 H8B 0.8658 . ?
N9 N10 1.383(7) . ?
N9 C5 1.306(9) . ?
N10 C6 1.296(9) . ?
N11 N12 1.420(8) . ?
N11 C5 1.338(8) . ?
N11 C6 1.327(9) . ?
N12 H12A 0.8761 . ?
N12 H12B 0.8739 . ?
N13 N14 1.390(8) . ?
N13 C11 1.302(9) . ?
N14 C12 1.311(10) . ?
N15 N16 1.392(9) . ?
N15 C11 1.315(10) . ?
N15 C12 1.346(10) . ?
N16 H16A 0.9000 . ?
N16 H16B 0.8999 . ?
N17 N18 1.391(8) . ?
N17 C7 1.296(10) . ?
N18 C8 1.277(12) . ?
N19 N20 1.416(10) . ?
N19 C7 1.356(10) . ?
N19 C8 1.344(12) . ?
N20 H20A 0.8611 . ?
N20 H20B 0.8611 . ?
N21 N22 1.364(9) . ?
N21 C9 1.294(11) . ?
N22 C10 1.293(11) . ?
N23 N24 1.398(11) . ?
N23 C9 1.351(11) . ?
N23 C10 1.322(12) . ?
N24 H24A 0.8815 . ?
N24 H24B 0.8826 . ?
N25 C13 1.143(10) . ?
N26 C14 1.130(9) . ?
N27 C15 1.133(11) . ?
N28 C16 1.142(13) . ?
N29 C17 1.140(13) . ?
N30 C18 1.174(11) . ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
C3 H3 0.9300 . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 S1 1.622(9) . ?
C14 S2 1.641(8) . ?
C15 S4 1.636(9) . ?
C16 S3 1.629(13) . ?
C17 S5 1.615(12) . ?
C18 S6 1.602(10) . ?
O1 H1A 0.7414 . ?
O1 H1B 0.9311 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Fe1 N5 91.3(2) . . ?
N1 Fe1 N9 92.8(2) . . ?
N1 Fe1 N17 175.8(2) . . ?
N5 Fe1 N9 87.9(2) . . ?
N5 Fe1 N17 91.5(2) . . ?
N9 Fe1 N17 90.4(2) . . ?
N13 Fe1 N1 88.9(2) . . ?
N13 Fe1 N5 88.4(2) . . ?
N13 Fe1 N9 176.0(2) . . ?
N13 Fe1 N17 88.0(2) . . ?
N13 Fe1 N21 92.0(2) . . ?
N21 Fe1 N1 86.9(2) . . ?
N21 Fe1 N5 178.1(3) . . ?
N21 Fe1 N9 91.7(2) . . ?
N21 Fe1 N17 90.3(2) . . ?
N2 Fe2 N10 90.3(2) . . ?
N6 Fe2 N2 89.0(2) . . ?
N6 Fe2 N10 88.3(2) . . ?
N25 Fe2 N2 178.0(3) . . ?
N25 Fe2 N6 92.4(3) . . ?
N25 Fe2 N10 88.3(3) . . ?
N25 Fe2 N26 91.4(3) . . ?
N25 Fe2 O1 91.7(3) . . ?
N26 Fe2 N2 89.9(2) . . ?
N26 Fe2 N6 94.3(3) . . ?
N26 Fe2 N10 177.4(3) . . ?
N26 Fe2 O1 88.1(3) . . ?
O1 Fe2 N2 86.9(2) . . ?
O1 Fe2 N6 175.2(2) . . ?
O1 Fe2 N10 89.3(2) . . ?
N14 Fe3 N18 84.0(2) . . ?
N14 Fe3 N29 91.8(3) . . ?
N22 Fe3 N14 94.7(3) . . ?
N22 Fe3 N18 82.9(3) . . ?
N22 Fe3 N29 170.3(4) . . ?
N27 Fe3 N14 176.7(3) . . ?
N27 Fe3 N18 93.3(3) . . ?
N27 Fe3 N22 86.8(3) . . ?
N27 Fe3 N29 86.3(4) . . ?
N28 Fe3 N14 87.9(3) . . ?
N28 Fe3 N18 170.8(3) . . ?
N28 Fe3 N22 93.5(3) . . ?
N28 Fe3 N27 94.9(3) . . ?
N28 Fe3 N29 94.0(4) . . ?
N29 Fe3 N18 90.6(3) . . ?
N2 N1 Fe1 125.1(4) . . ?
C1 N1 Fe1 127.5(5) . . ?
C1 N1 N2 106.2(6) . . ?
N1 N2 Fe2 125.7(4) . . ?
C2 N2 Fe2 127.7(5) . . ?
C2 N2 N1 106.3(6) . . ?
C1 N3 N4 130.4(6) . . ?
C1 N3 C2 106.4(6) . . ?
C2 N3 N4 123.1(6) . . ?
N3 N4 H4A 109.3 . . ?
N3 N4 H4B 109.9 . . ?
H4A N4 H4B 108.8 . . ?
N6 N5 Fe1 124.6(5) . . ?
C3 N5 Fe1 128.6(5) . . ?
C3 N5 N6 106.8(6) . . ?
N5 N6 Fe2 126.2(4) . . ?
C4 N6 Fe2 127.7(5) . . ?
C4 N6 N5 106.2(6) . . ?
C3 N7 N8 127.5(7) . . ?
C4 N7 N8 126.6(7) . . ?
C4 N7 C3 105.9(6) . . ?
N7 N8 H8A 109.7 . . ?
N7 N8 H8B 109.5 . . ?
H8A N8 H8B 108.8 . . ?
N10 N9 Fe1 121.5(4) . . ?
C5 N9 Fe1 131.3(5) . . ?
C5 N9 N10 107.1(6) . . ?
N9 N10 Fe2 128.0(4) . . ?
C6 N10 Fe2 126.0(5) . . ?
C6 N10 N9 105.7(6) . . ?
C5 N11 N12 129.5(6) . . ?
C6 N11 N12 125.1(6) . . ?
C6 N11 C5 105.3(6) . . ?
N11 N12 H12A 111.7 . . ?
N11 N12 H12B 109.9 . . ?
H12A N12 H12B 107.7 . . ?
N14 N13 Fe1 123.0(5) . . ?
C11 N13 Fe1 129.3(5) . . ?
C11 N13 N14 106.8(6) . . ?
N13 N14 Fe3 128.3(5) . . ?
C12 N14 Fe3 125.5(5) . . ?
C12 N14 N13 106.1(6) . . ?
C11 N15 N16 129.3(7) . . ?
C11 N15 C12 106.4(6) . . ?
C12 N15 N16 124.3(7) . . ?
N15 N16 H16A 107.8 . . ?
N15 N16 H16B 109.2 . . ?
H16A N16 H16B 108.0 . . ?
N18 N17 Fe1 124.7(5) . . ?
C7 N17 Fe1 127.8(5) . . ?
C7 N17 N18 107.5(6) . . ?
N17 N18 Fe3 125.5(5) . . ?
C8 N18 Fe3 127.8(6) . . ?
C8 N18 N17 106.7(8) . . ?
C7 N19 N20 127.4(9) . . ?
C8 N19 N20 127.0(8) . . ?
C8 N19 C7 105.4(8) . . ?
N19 N20 H20A 108.6 . . ?
N19 N20 H20B 109.8 . . ?
H20A N20 H20B 109.4 . . ?
N22 N21 Fe1 121.9(5) . . ?
C9 N21 Fe1 128.2(6) . . ?
C9 N21 N22 107.8(7) . . ?
N21 N22 Fe3 128.9(5) . . ?
C10 N22 Fe3 124.0(6) . . ?
C10 N22 N21 106.7(8) . . ?
C9 N23 N24 126.0(10) . . ?
C10 N23 N24 128.1(9) . . ?
C10 N23 C9 105.8(8) . . ?
N23 N24 H24A 109.9 . . ?
N23 N24 H24B 111.5 . . ?
H24A N24 H24B 107.3 . . ?
C13 N25 Fe2 172.3(8) . . ?
C14 N26 Fe2 171.8(7) . . ?
C15 N27 Fe3 167.5(8) . . ?
C16 N28 Fe3 165.1(8) . . ?
C17 N29 Fe3 138.6(9) . . ?
N1 C1 N3 111.0(6) . . ?
N1 C1 H1 124.5 . . ?
N3 C1 H1 124.5 . . ?
N2 C2 N3 110.1(6) . . ?
N2 C2 H2 125.0 . . ?
N3 C2 H2 125.0 . . ?
N5 C3 N7 110.2(7) . . ?
N5 C3 H3 124.9 . . ?
N7 C3 H3 124.9 . . ?
N6 C4 N7 110.9(6) . . ?
N6 C4 H4 124.5 . . ?
N7 C4 H4 124.5 . . ?
N9 C5 N11 110.0(6) . . ?
N9 C5 H5 125.0 . . ?
N11 C5 H5 125.0 . . ?
N10 C6 N11 111.8(6) . . ?
N10 C6 H6 124.1 . . ?
N11 C6 H6 124.1 . . ?
N17 C7 N19 109.2(8) . . ?
N17 C7 H7 125.4 . . ?
N19 C7 H7 125.4 . . ?
N18 C8 N19 111.1(8) . . ?
N18 C8 H8 124.4 . . ?
N19 C8 H8 124.4 . . ?
N21 C9 N23 109.0(9) . . ?
N21 C9 H9 125.5 . . ?
N23 C9 H9 125.5 . . ?
N22 C10 N23 110.7(8) . . ?
N22 C10 H10 124.7 . . ?
N23 C10 H10 124.7 . . ?
N13 C11 N15 110.8(6) . . ?
N13 C11 H11 124.6 . . ?
N15 C11 H11 124.6 . . ?
N14 C12 N15 109.8(7) . . ?
N14 C12 H12 125.1 . . ?
N15 C12 H12 125.1 . . ?
N25 C13 S1 177.0(10) . . ?
N26 C14 S2 178.3(9) . . ?
N27 C15 S4 179.2(11) . . ?
N28 C16 S3 177.2(9) . . ?
N29 C17 S5 173.6(10) . . ?
N30 C18 S6 179.0(9) . . ?
Fe2 O1 H1A 124.1 . . ?
Fe2 O1 H1B 114.5 . . ?
H1A O1 H1B 116.0 . . ?

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
Fe1 N1 N2 Fe2 7.1(8) . . . . ?
Fe1 N1 N2 C2 -167.2(5) . . . . ?
Fe1 N1 C1 N3 167.3(5) . . . . ?
Fe1 N5 N6 Fe2 -4.6(8) . . . . ?
Fe1 N5 N6 C4 176.0(5) . . . . ?
Fe1 N5 C3 N7 -175.8(5) . . . . ?
Fe1 N9 N10 Fe2 8.2(8) . . . . ?
Fe1 N9 N10 C6 -178.4(5) . . . . ?
Fe1 N9 C5 N11 179.2(5) . . . . ?
Fe1 N13 N14 Fe3 -13.6(9) . . . . ?
Fe1 N13 N14 C12 169.6(6) . . . . ?
Fe1 N13 C11 N15 -170.1(5) . . . . ?
Fe1 N17 N18 Fe3 -3.1(9) . . . . ?
Fe1 N17 N18 C8 176.1(6) . . . . ?
Fe1 N17 C7 N19 -176.4(5) . . . . ?
Fe1 N21 N22 Fe3 22.7(9) . . . . ?
Fe1 N21 N22 C10 -164.8(6) . . . . ?
Fe1 N21 C9 N23 163.5(6) . . . . ?
Fe2 N2 C2 N3 -175.3(5) . . . . ?
Fe2 N6 C4 N7 -178.8(5) . . . . ?
Fe2 N10 C6 N11 172.2(5) . . . . ?
Fe3 N14 C12 N15 -175.2(6) . . . . ?
Fe3 N18 C8 N19 -179.0(6) . . . . ?
Fe3 N22 C10 N23 172.9(6) . . . . ?
N1 N2 C2 N3 -1.2(8) . . . . ?
N2 N1 C1 N3 -0.7(9) . . . . ?
N4 N3 C1 N1 -175.8(7) . . . . ?
N4 N3 C2 N2 176.9(6) . . . . ?
N5 N6 C4 N7 0.6(9) . . . . ?
N6 N5 C3 N7 0.9(8) . . . . ?
N8 N7 C3 N5 179.8(7) . . . . ?
N8 N7 C4 N6 179.6(7) . . . . ?
N9 N10 C6 N11 -1.4(9) . . . . ?
N10 N9 C5 N11 0.4(8) . . . . ?
N12 N11 C5 N9 -179.2(7) . . . . ?
N12 N11 C6 N10 179.7(7) . . . . ?
N13 N14 C12 N15 1.8(10) . . . . ?
N14 N13 C11 N15 -0.7(9) . . . . ?
N16 N15 C11 N13 -178.5(8) . . . . ?
N16 N15 C12 N14 178.0(8) . . . . ?
N17 N18 C8 N19 1.8(10) . . . . ?
N18 N17 C7 N19 2.1(8) . . . . ?
N20 N19 C7 N17 174.2(7) . . . . ?
N20 N19 C8 N18 -175.8(7) . . . . ?
N21 N22 C10 N23 -0.1(11) . . . . ?
N22 N21 C9 N23 -0.3(10) . . . . ?
N24 N23 C9 N21 178.4(10) . . . . ?
N24 N23 C10 N22 -178.1(11) . . . . ?
C1 N1 N2 Fe2 175.5(5) . . . . ?
C1 N1 N2 C2 1.2(8) . . . . ?
C1 N3 C2 N2 0.8(9) . . . . ?
C2 N3 C1 N1 0.0(9) . . . . ?
C3 N5 N6 Fe2 178.5(5) . . . . ?
C3 N5 N6 C4 -0.9(8) . . . . ?
C3 N7 C4 N6 -0.1(9) . . . . ?
C4 N7 C3 N5 -0.6(8) . . . . ?
C5 N9 N10 Fe2 -172.9(5) . . . . ?
C5 N9 N10 C6 0.6(8) . . . . ?
C5 N11 C6 N10 1.7(9) . . . . ?
C6 N11 C5 N9 -1.2(8) . . . . ?
C7 N17 N18 Fe3 178.3(5) . . . . ?
C7 N17 N18 C8 -2.4(9) . . . . ?
C7 N19 C8 N18 -0.5(10) . . . . ?
C8 N19 C7 N17 -1.1(9) . . . . ?
C9 N21 N22 Fe3 -172.3(6) . . . . ?
C9 N21 N22 C10 0.3(10) . . . . ?
C9 N23 C10 N22 0.0(12) . . . . ?
C10 N23 C9 N21 0.2(11) . . . . ?
C11 N13 N14 Fe3 176.2(6) . . . . ?
C11 N13 N14 C12 -0.7(9) . . . . ?
C11 N15 C12 N14 -2.2(11) . . . . ?
C12 N15 C11 N13 1.8(10) . . . . ?

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

data_e
_database_code_depnum_ccdc_archive 'CCDC 1578878'
_audit_update_record             
;
2018-02-09 deposited with the CCDC.
2018-02-09 downloaded from the CCDC.
;
_audit_creation_date             2018-02-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H26 Fe3 N29 O S5, C N S'
_chemical_formula_sum            'C18 H26 Fe3 N30 O S6'
_chemical_formula_weight         1038.60
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   10.799(3)
_cell_length_b                   11.407(5)
_cell_length_c                   31.847(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3923(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9921
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.191
_cell_measurement_theta_min      2.584
_shelx_estimated_absorpt_T_max   0.864
_shelx_estimated_absorpt_T_min   0.730
_exptl_absorpt_coefficient_mu    1.479
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6643
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1091 before and 0.0653 after correction. The Ratio of minimum to maximum transmission is 0.8914. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.758
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2104
_exptl_crystal_size_max          0.227
_exptl_crystal_size_mid          0.186
_exptl_crystal_size_min          0.102
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0519
_diffrn_reflns_av_unetI/netI     0.0457
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            40886
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.495
_diffrn_reflns_theta_max         25.495
_diffrn_reflns_theta_min         2.279
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.777
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                6348
_reflns_number_total             7268
_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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         0.837
_refine_diff_density_min         -0.522
_refine_diff_density_rms         0.083
_refine_ls_abs_structure_details 
;
 Flack x determined using 2454 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.004(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     528
_refine_ls_number_reflns         7268
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0416
_refine_ls_restrained_S_all      1.037
_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)+(0.0416P)²+6.8838P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0925
_refine_ls_wR_factor_ref         0.0968
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Riding coordinates:
 N16(H16A,H16B), O1(H1A,H1B)
2.b Rotating group:
 N4(H4A,H4B), N8(H8A,H8B), N12(H12A,H12B), N20(H20A,H20B), N24(H24A,H24B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9),
 C10(H10), C11(H11), C12(H12)
;
_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 0.17919(9) 0.07783(7) 0.12189(3) 0.01751(19) Uani 1 1 d . . . . .
Fe2 Fe 0.31974(9) 0.12358(8) 0.23117(3) 0.0211(2) Uani 1 1 d . . . . .
Fe3 Fe 0.05078(11) 0.04727(9) 0.00878(3) 0.0340(3) Uani 1 1 d . . . . .
N1 N 0.3090(5) 0.2004(4) 0.13590(15) 0.0218(12) Uani 1 1 d . . . . .
N2 N 0.3622(5) 0.2179(5) 0.17515(15) 0.0201(12) Uani 1 1 d . . . . .
N3 N 0.4237(5) 0.3564(5) 0.13275(15) 0.0202(12) Uani 1 1 d . . . . .
N4 N 0.4800(5) 0.4616(5) 0.12022(17) 0.0280(13) Uani 1 1 d . . . . .
H4A H 0.5512 0.4479 0.1102 0.034 Uiso 1 1 d GR . . . .
H4B H 0.4377 0.4962 0.1012 0.034 Uiso 1 1 d GR . . . .
N5 N 0.0800(5) 0.1183(4) 0.17411(15) 0.0182(11) Uani 1 1 d . . . . .
N6 N 0.1296(5) 0.1400(5) 0.21362(15) 0.0185(11) Uani 1 1 d . . . . .
N7 N -0.0676(5) 0.1645(5) 0.21665(16) 0.0212(12) Uani 1 1 d . . . . .
N8 N -0.1856(5) 0.1891(5) 0.23344(18) 0.0299(13) Uani 1 1 d . . . . .
H8A H -0.2296 0.1266 0.2353 0.036 Uiso 1 1 d GR . . . .
H8B H -0.1771 0.2180 0.2583 0.036 Uiso 1 1 d GR . . . .
N9 N 0.2683(5) -0.0523(5) 0.15400(15) 0.0191(11) Uani 1 1 d . . . . .
N10 N 0.3203(5) -0.0362(4) 0.19343(15) 0.0194(11) Uani 1 1 d . . . . .
N11 N 0.3451(5) -0.2170(4) 0.17463(15) 0.0186(12) Uani 1 1 d . . . . .
N12 N 0.3840(5) -0.3348(5) 0.17709(17) 0.0253(13) Uani 1 1 d . . . . .
H12A H 0.3229 -0.3831 0.1773 0.030 Uiso 1 1 d GR . . . .
H12B H 0.4300 -0.3540 0.1561 0.030 Uiso 1 1 d GR . . . .
N13 N 0.0854(5) 0.2040(5) 0.09161(16) 0.0217(12) Uani 1 1 d . . . . .
N14 N 0.0310(6) 0.1916(5) 0.05229(17) 0.0282(14) Uani 1 1 d . . . . .
N15 N -0.0162(5) 0.3616(5) 0.07748(16) 0.0244(12) Uani 1 1 d . . . . .
N16 N -0.0695(6) 0.4749(5) 0.07913(17) 0.0289(13) Uani 1 1 d . . . . .
H16A H -0.0119 0.5288 0.0829 0.035 Uiso 1 1 d R . . . .
H16B H -0.1180 0.4763 0.1016 0.035 Uiso 1 1 d R . . . .
N17 N 0.0471(5) -0.0415(5) 0.10464(17) 0.0246(12) Uani 1 1 d . . . . .
N18 N 0.0034(5) -0.0578(5) 0.06424(18) 0.0306(14) Uani 1 1 d . . . . .
N19 N -0.0832(6) -0.1854(5) 0.1046(2) 0.0371(16) Uani 1 1 d . . . . .
N20 N -0.1525(6) -0.2849(6) 0.1170(3) 0.0518(19) Uani 1 1 d . . . . .
H20A H -0.1153 -0.3239 0.1361 0.062 Uiso 1 1 d GR . . . .
H20B H -0.2212 -0.2623 0.1263 0.062 Uiso 1 1 d GR . . . .
N21 N 0.2820(5) 0.0373(5) 0.07209(19) 0.0278(13) Uani 1 1 d . . . . .
N22 N 0.2367(6) 0.0193(5) 0.03285(19) 0.0382(16) Uani 1 1 d . . . . .
N23 N 0.4330(6) -0.0128(7) 0.0338(2) 0.0485(19) Uani 1 1 d . . . . .
N24 N 0.5518(7) -0.0368(8) 0.0182(3) 0.071(3) Uani 1 1 d . . . . .
H24A H 0.5937 -0.0308 0.0420 0.085 Uiso 1 1 d GR . . . .
H24B H 0.5608 -0.1110 0.0097 0.085 Uiso 1 1 d GR . . . .
N25 N 0.2809(6) 0.0219(5) 0.28349(18) 0.0351(16) Uani 1 1 d . . . . .
N26 N 0.3267(6) 0.2772(5) 0.26776(17) 0.0290(13) Uani 1 1 d . . . . .
N27 N 0.0749(7) -0.0992(6) -0.0315(2) 0.0457(18) Uani 1 1 d . . . . .
N28 N 0.1133(7) 0.1688(6) -0.03664(19) 0.0402(17) Uani 1 1 d . . . . .
N29 N -0.1382(7) 0.0490(7) -0.0123(2) 0.053(2) Uani 1 1 d . . . . .
N30 N 0.0591(6) 0.6391(6) 0.1622(2) 0.0428(16) Uani 1 1 d . . . . .
C1 C 0.3495(6) 0.2834(5) 0.11140(19) 0.0234(15) Uani 1 1 d . . . . .
H1 H 0.3293 0.2910 0.0825 0.028 Uiso 1 1 calc R . . . .
C2 C 0.4292(6) 0.3143(6) 0.1720(2) 0.0228(15) Uani 1 1 d . . . . .
H2 H 0.4747 0.3489 0.1943 0.027 Uiso 1 1 calc R . . . .
C3 C -0.0391(6) 0.1332(5) 0.17703(19) 0.0200(13) Uani 1 1 d . . . . .
H3 H -0.0967 0.1236 0.1548 0.024 Uiso 1 1 calc R . . . .
C4 C 0.0374(6) 0.1677(5) 0.23787(19) 0.0215(14) Uani 1 1 d . . . . .
H4 H 0.0445 0.1874 0.2668 0.026 Uiso 1 1 calc R . . . .
C5 C 0.2860(5) -0.1605(6) 0.14342(19) 0.0196(14) Uani 1 1 d . . . . .
H5 H 0.2610 -0.1948 0.1176 0.024 Uiso 1 1 calc R . . . .
C6 C 0.3652(6) -0.1368(6) 0.20430(19) 0.0210(14) Uani 1 1 d . . . . .
H6 H 0.4070 -0.1515 0.2300 0.025 Uiso 1 1 calc R . . . .
C7 C -0.0078(6) -0.1192(6) 0.1286(2) 0.0326(17) Uani 1 1 d . . . . .
H7 H 0.0037 -0.1275 0.1580 0.039 Uiso 1 1 calc R . . . .
C8 C -0.0741(7) -0.1452(7) 0.0650(3) 0.0398(19) Uani 1 1 d . . . . .
H8 H -0.1172 -0.1757 0.0414 0.048 Uiso 1 1 calc R . . . .
C9 C 0.4008(7) 0.0167(7) 0.0720(3) 0.0385(19) Uani 1 1 d . . . . .
H9 H 0.4546 0.0222 0.0955 0.046 Uiso 1 1 calc R . . . .
C10 C 0.3299(9) -0.0155(8) 0.0107(3) 0.050(2) Uani 1 1 d . . . . .
H10 H 0.3257 -0.0395 -0.0179 0.061 Uiso 1 1 calc R . . . .
C11 C 0.0543(6) 0.3073(6) 0.10534(19) 0.0230(15) Uani 1 1 d . . . . .
H11 H 0.0787 0.3392 0.1316 0.028 Uiso 1 1 calc R . . . .
C12 C -0.0308(7) 0.2883(6) 0.0451(2) 0.0318(17) Uani 1 1 d . . . . .
H12 H -0.0785 0.3039 0.0206 0.038 Uiso 1 1 calc R . . . .
C13 C 0.2649(6) -0.0418(6) 0.3102(2) 0.0267(15) Uani 1 1 d . . . . .
C14 C 0.3225(6) 0.3526(6) 0.29144(19) 0.0249(14) Uani 1 1 d . . . . .
C15 C 0.0692(8) -0.1672(7) -0.0578(2) 0.0344(18) Uani 1 1 d . . . . .
C16 C 0.1478(7) 0.2478(8) -0.0561(2) 0.0364(19) Uani 1 1 d . . . . .
C17 C -0.1994(8) -0.0040(8) -0.0357(2) 0.042(2) Uani 1 1 d . . . . .
C18 C 0.0995(6) 0.5571(6) 0.1790(2) 0.0267(15) Uani 1 1 d . . . . .
O1 O 0.5167(4) 0.1130(5) 0.24098(15) 0.0374(13) Uani 1 1 d . . . . .
H1A H 0.5499 0.0566 0.2276 0.056 Uiso 1 1 d R . . . .
H1B H 0.5358 0.1091 0.2668 0.056 Uiso 1 1 d R . . . .
S1 S 0.24856(17) -0.14046(18) 0.34745(5) 0.0330(4) Uani 1 1 d . . . . .
S2 S 0.32395(18) 0.46150(14) 0.32540(5) 0.0272(4) Uani 1 1 d . . . . .
S3 S 0.1961(2) 0.35860(19) -0.08424(6) 0.0460(5) Uani 1 1 d . . . . .
S4 S 0.05833(19) -0.26358(17) -0.09579(6) 0.0364(5) Uani 1 1 d . . . . .
S5 S -0.27527(19) -0.0723(2) -0.07282(7) 0.0452(5) Uani 1 1 d . . . . .
S6 S 0.15755(18) 0.44471(16) 0.20309(5) 0.0332(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 2.030(6) . ?
Fe1 N5 2.031(5) . ?
Fe1 N9 2.043(5) . ?
Fe1 N13 2.007(5) . ?
Fe1 N17 2.047(6) . ?
Fe1 N21 1.990(6) . ?
Fe2 N2 2.133(5) . ?
Fe2 N6 2.136(5) . ?
Fe2 N10 2.184(5) . ?
Fe2 N25 2.073(6) . ?
Fe2 N26 2.106(6) . ?
Fe2 O1 2.153(5) . ?
Fe3 N14 2.163(6) . ?
Fe3 N18 2.195(6) . ?
Fe3 N22 2.173(7) . ?
Fe3 N27 2.122(6) . ?
Fe3 N28 2.114(7) . ?
Fe3 N29 2.148(7) . ?
N1 N2 1.390(7) . ?
N1 C1 1.302(8) . ?
N2 C2 1.320(8) . ?
N3 N4 1.403(7) . ?
N3 C1 1.341(8) . ?
N3 C2 1.340(8) . ?
N4 H4A 0.8471 . ?
N4 H4B 0.8555 . ?
N5 N6 1.390(7) . ?
N5 C3 1.301(8) . ?
N6 C4 1.299(8) . ?
N7 N8 1.410(7) . ?
N7 C3 1.347(8) . ?
N7 C4 1.321(8) . ?
N8 H8A 0.8589 . ?
N8 H8B 0.8630 . ?
N9 N10 1.388(7) . ?
N9 C5 1.294(8) . ?
N10 C6 1.292(8) . ?
N11 N12 1.411(7) . ?
N11 C5 1.345(8) . ?
N11 C6 1.333(8) . ?
N12 H12A 0.8592 . ?
N12 H12B 0.8616 . ?
N13 N14 1.391(8) . ?
N13 C11 1.301(8) . ?
N14 C12 1.309(9) . ?
N15 N16 1.416(7) . ?
N15 C11 1.324(8) . ?
N15 C12 1.338(9) . ?
N16 H16A 0.8825 . ?
N16 H16B 0.8860 . ?
N17 N18 1.383(8) . ?
N17 C7 1.311(9) . ?
N18 C8 1.302(10) . ?
N19 N20 1.416(9) . ?
N19 C7 1.348(9) . ?
N19 C8 1.346(10) . ?
N20 H20A 0.8553 . ?
N20 H20B 0.8403 . ?
N21 N22 1.358(9) . ?
N21 C9 1.304(9) . ?
N22 C10 1.292(10) . ?
N23 N24 1.404(9) . ?
N23 C9 1.310(10) . ?
N23 C10 1.336(11) . ?
N24 H24A 0.8869 . ?
N24 H24B 0.8938 . ?
N25 C13 1.132(9) . ?
N26 C14 1.145(8) . ?
N27 C15 1.145(9) . ?
N28 C16 1.155(10) . ?
N29 C17 1.167(10) . ?
N30 C18 1.163(9) . ?
C1 H1 0.9500 . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 S1 1.645(7) . ?
C14 S2 1.647(7) . ?
C15 S4 1.638(8) . ?
C16 S3 1.635(10) . ?
C17 S5 1.635(9) . ?
C18 S6 1.621(7) . ?
O1 H1A 0.8499 . ?
O1 H1B 0.8500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Fe1 N5 91.6(2) . . ?
N1 Fe1 N9 93.7(2) . . ?
N1 Fe1 N17 176.9(2) . . ?
N5 Fe1 N9 90.2(2) . . ?
N5 Fe1 N17 90.2(2) . . ?
N9 Fe1 N17 88.8(2) . . ?
N13 Fe1 N1 87.7(2) . . ?
N13 Fe1 N5 88.0(2) . . ?
N13 Fe1 N9 177.7(2) . . ?
N13 Fe1 N17 89.8(2) . . ?
N21 Fe1 N1 87.1(2) . . ?
N21 Fe1 N5 177.8(2) . . ?
N21 Fe1 N9 88.1(2) . . ?
N21 Fe1 N13 93.7(2) . . ?
N21 Fe1 N17 91.2(2) . . ?
N2 Fe2 N6 86.8(2) . . ?
N2 Fe2 N10 87.72(19) . . ?
N2 Fe2 O1 86.4(2) . . ?
N6 Fe2 N10 86.1(2) . . ?
N6 Fe2 O1 172.9(2) . . ?
N25 Fe2 N2 176.3(2) . . ?
N25 Fe2 N6 93.7(2) . . ?
N25 Fe2 N10 88.6(2) . . ?
N25 Fe2 N26 91.6(2) . . ?
N25 Fe2 O1 93.0(2) . . ?
N26 Fe2 N2 92.0(2) . . ?
N26 Fe2 N6 96.1(2) . . ?
N26 Fe2 N10 177.8(2) . . ?
N26 Fe2 O1 86.1(2) . . ?
O1 Fe2 N10 91.73(19) . . ?
N14 Fe3 N18 82.9(2) . . ?
N14 Fe3 N22 88.7(2) . . ?
N22 Fe3 N18 81.4(2) . . ?
N27 Fe3 N14 177.1(2) . . ?
N27 Fe3 N18 94.9(2) . . ?
N27 Fe3 N22 89.1(3) . . ?
N27 Fe3 N29 86.3(3) . . ?
N28 Fe3 N14 88.3(2) . . ?
N28 Fe3 N18 169.4(2) . . ?
N28 Fe3 N22 92.4(3) . . ?
N28 Fe3 N27 93.7(3) . . ?
N28 Fe3 N29 94.8(3) . . ?
N29 Fe3 N14 95.7(3) . . ?
N29 Fe3 N18 92.0(3) . . ?
N29 Fe3 N22 171.6(3) . . ?
N2 N1 Fe1 125.6(4) . . ?
C1 N1 Fe1 126.9(4) . . ?
C1 N1 N2 107.2(5) . . ?
N1 N2 Fe2 126.2(4) . . ?
C2 N2 Fe2 127.0(4) . . ?
C2 N2 N1 106.1(5) . . ?
C1 N3 N4 130.2(5) . . ?
C2 N3 N4 123.5(5) . . ?
C2 N3 C1 106.1(5) . . ?
N3 N4 H4A 110.0 . . ?
N3 N4 H4B 111.4 . . ?
H4A N4 H4B 107.6 . . ?
N6 N5 Fe1 125.4(4) . . ?
C3 N5 Fe1 127.6(4) . . ?
C3 N5 N6 107.0(5) . . ?
N5 N6 Fe2 126.3(4) . . ?
C4 N6 Fe2 127.0(4) . . ?
C4 N6 N5 106.7(5) . . ?
C3 N7 N8 127.9(6) . . ?
C4 N7 N8 125.2(5) . . ?
C4 N7 C3 106.9(5) . . ?
N7 N8 H8A 111.1 . . ?
N7 N8 H8B 109.1 . . ?
H8A N8 H8B 108.2 . . ?
N10 N9 Fe1 123.2(4) . . ?
C5 N9 Fe1 129.2(4) . . ?
C5 N9 N10 107.6(5) . . ?
N9 N10 Fe2 127.4(4) . . ?
C6 N10 Fe2 126.5(4) . . ?
C6 N10 N9 106.1(5) . . ?
C5 N11 N12 129.7(5) . . ?
C6 N11 N12 124.5(5) . . ?
C6 N11 C5 105.8(5) . . ?
N11 N12 H12A 112.5 . . ?
N11 N12 H12B 111.7 . . ?
H12A N12 H12B 106.6 . . ?
N14 N13 Fe1 125.0(4) . . ?
C11 N13 Fe1 128.2(4) . . ?
C11 N13 N14 106.6(5) . . ?
N13 N14 Fe3 127.8(4) . . ?
C12 N14 Fe3 125.4(5) . . ?
C12 N14 N13 106.7(5) . . ?
C11 N15 N16 129.5(5) . . ?
C11 N15 C12 107.0(5) . . ?
C12 N15 N16 123.5(5) . . ?
N15 N16 H16A 110.7 . . ?
N15 N16 H16B 106.6 . . ?
H16A N16 H16B 107.2 . . ?
N18 N17 Fe1 125.2(4) . . ?
C7 N17 Fe1 127.5(5) . . ?
C7 N17 N18 107.2(6) . . ?
N17 N18 Fe3 126.6(4) . . ?
C8 N18 Fe3 125.6(5) . . ?
C8 N18 N17 107.8(6) . . ?
C7 N19 N20 127.7(7) . . ?
C8 N19 N20 124.9(7) . . ?
C8 N19 C7 107.2(6) . . ?
N19 N20 H20A 111.6 . . ?
N19 N20 H20B 108.6 . . ?
H20A N20 H20B 108.7 . . ?
N22 N21 Fe1 124.6(4) . . ?
C9 N21 Fe1 126.3(6) . . ?
C9 N21 N22 109.0(6) . . ?
N21 N22 Fe3 129.4(4) . . ?
C10 N22 Fe3 124.9(6) . . ?
C10 N22 N21 105.6(7) . . ?
C9 N23 N24 128.5(8) . . ?
C9 N23 C10 107.3(7) . . ?
C10 N23 N24 124.2(8) . . ?
N23 N24 H24A 98.4 . . ?
N23 N24 H24B 113.0 . . ?
H24A N24 H24B 106.2 . . ?
C13 N25 Fe2 173.8(6) . . ?
C14 N26 Fe2 171.2(5) . . ?
C15 N27 Fe3 165.9(7) . . ?
C16 N28 Fe3 168.8(6) . . ?
C17 N29 Fe3 137.1(7) . . ?
N1 C1 N3 110.4(5) . . ?
N1 C1 H1 124.8 . . ?
N3 C1 H1 124.8 . . ?
N2 C2 N3 110.2(6) . . ?
N2 C2 H2 124.9 . . ?
N3 C2 H2 124.9 . . ?
N5 C3 N7 109.1(6) . . ?
N5 C3 H3 125.4 . . ?
N7 C3 H3 125.4 . . ?
N6 C4 N7 110.3(5) . . ?
N6 C4 H4 124.8 . . ?
N7 C4 H4 124.8 . . ?
N9 C5 N11 109.5(5) . . ?
N9 C5 H5 125.2 . . ?
N11 C5 H5 125.2 . . ?
N10 C6 N11 111.0(5) . . ?
N10 C6 H6 124.5 . . ?
N11 C6 H6 124.5 . . ?
N17 C7 N19 108.8(7) . . ?
N17 C7 H7 125.6 . . ?
N19 C7 H7 125.6 . . ?
N18 C8 N19 108.9(7) . . ?
N18 C8 H8 125.5 . . ?
N19 C8 H8 125.5 . . ?
N21 C9 N23 108.0(8) . . ?
N21 C9 H9 126.0 . . ?
N23 C9 H9 126.0 . . ?
N22 C10 N23 109.9(7) . . ?
N22 C10 H10 125.1 . . ?
N23 C10 H10 125.1 . . ?
N13 C11 N15 110.3(6) . . ?
N13 C11 H11 124.8 . . ?
N15 C11 H11 124.8 . . ?
N14 C12 N15 109.4(6) . . ?
N14 C12 H12 125.3 . . ?
N15 C12 H12 125.3 . . ?
N25 C13 S1 176.0(7) . . ?
N26 C14 S2 177.1(7) . . ?
N27 C15 S4 178.9(8) . . ?
N28 C16 S3 179.1(7) . . ?
N29 C17 S5 173.6(8) . . ?
N30 C18 S6 178.7(7) . . ?
Fe2 O1 H1A 112.7 . . ?
Fe2 O1 H1B 112.5 . . ?
H1A O1 H1B 110.1 . . ?

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 N2 Fe2 -1.2(7) . . . . ?
Fe1 N1 N2 C2 -172.2(4) . . . . ?
Fe1 N1 C1 N3 172.5(4) . . . . ?
Fe1 N5 N6 Fe2 -5.2(7) . . . . ?
Fe1 N5 N6 C4 177.1(4) . . . . ?
Fe1 N5 C3 N7 -177.1(4) . . . . ?
Fe1 N9 N10 Fe2 1.0(7) . . . . ?
Fe1 N9 N10 C6 178.4(4) . . . . ?
Fe1 N9 C5 N11 -177.6(4) . . . . ?
Fe1 N13 N14 Fe3 -9.3(8) . . . . ?
Fe1 N13 N14 C12 174.1(5) . . . . ?
Fe1 N13 C11 N15 -174.6(4) . . . . ?
Fe1 N17 N18 Fe3 -5.3(7) . . . . ?
Fe1 N17 N18 C8 176.4(5) . . . . ?
Fe1 N17 C7 N19 -176.3(4) . . . . ?
Fe1 N21 N22 Fe3 8.2(8) . . . . ?
Fe1 N21 N22 C10 -174.1(5) . . . . ?
Fe1 N21 C9 N23 176.7(5) . . . . ?
Fe2 N2 C2 N3 -172.6(4) . . . . ?
Fe2 N6 C4 N7 -177.3(4) . . . . ?
Fe2 N10 C6 N11 177.1(4) . . . . ?
Fe3 N14 C12 N15 -175.6(4) . . . . ?
Fe3 N18 C8 N19 -177.7(4) . . . . ?
Fe3 N22 C10 N23 173.9(5) . . . . ?
N1 N2 C2 N3 -1.7(7) . . . . ?
N2 N1 C1 N3 -1.8(7) . . . . ?
N4 N3 C1 N1 -174.6(6) . . . . ?
N4 N3 C2 N2 176.4(5) . . . . ?
N5 N6 C4 N7 0.4(7) . . . . ?
N6 N5 C3 N7 0.5(7) . . . . ?
N8 N7 C3 N5 -179.9(6) . . . . ?
N8 N7 C4 N6 179.6(6) . . . . ?
N9 N10 C6 N11 -0.4(7) . . . . ?
N10 N9 C5 N11 1.3(6) . . . . ?
N12 N11 C5 N9 -179.7(6) . . . . ?
N12 N11 C6 N10 179.4(6) . . . . ?
N13 N14 C12 N15 1.1(8) . . . . ?
N14 N13 C11 N15 0.0(7) . . . . ?
N16 N15 C11 N13 -179.3(6) . . . . ?
N16 N15 C12 N14 178.9(6) . . . . ?
N17 N18 C8 N19 0.7(8) . . . . ?
N18 N17 C7 N19 1.1(7) . . . . ?
N20 N19 C7 N17 174.7(6) . . . . ?
N20 N19 C8 N18 -175.5(6) . . . . ?
N21 N22 C10 N23 -3.9(9) . . . . ?
N22 N21 C9 N23 0.6(9) . . . . ?
N24 N23 C9 N21 176.4(8) . . . . ?
N24 N23 C10 N22 -175.0(8) . . . . ?
C1 N1 N2 Fe2 173.1(4) . . . . ?
C1 N1 N2 C2 2.1(7) . . . . ?
C1 N3 C2 N2 0.7(7) . . . . ?
C2 N3 C1 N1 0.7(7) . . . . ?
C3 N5 N6 Fe2 177.1(4) . . . . ?
C3 N5 N6 C4 -0.5(7) . . . . ?
C3 N7 C4 N6 -0.1(7) . . . . ?
C4 N7 C3 N5 -0.3(7) . . . . ?
C5 N9 N10 Fe2 -178.0(4) . . . . ?
C5 N9 N10 C6 -0.6(6) . . . . ?
C5 N11 C6 N10 1.1(7) . . . . ?
C6 N11 C5 N9 -1.5(7) . . . . ?
C7 N17 N18 Fe3 177.3(4) . . . . ?
C7 N17 N18 C8 -1.1(7) . . . . ?
C7 N19 C8 N18 -0.1(8) . . . . ?
C8 N19 C7 N17 -0.6(8) . . . . ?
C9 N21 N22 Fe3 -175.6(5) . . . . ?
C9 N21 N22 C10 2.0(8) . . . . ?
C9 N23 C10 N22 4.4(10) . . . . ?
C10 N23 C9 N21 -3.0(9) . . . . ?
C11 N13 N14 Fe3 175.9(5) . . . . ?
C11 N13 N14 C12 -0.6(7) . . . . ?
C11 N15 C12 N14 -1.1(8) . . . . ?
C12 N15 C11 N13 0.7(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
