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

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

data_1-123K
_database_code_depnum_ccdc_archive 'CCDC 1899815'
loop_
_audit_author_name
_audit_author_address
'Fu-Xing Shen'
;Nanjing University
China
;
_audit_update_record             
;
2019-04-24 deposited with the CCDC.	2019-05-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H32 Fe N6 O8 S2'
_chemical_formula_weight         652.52

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   11.684(4)
_cell_length_b                   11.091(4)
_cell_length_c                   20.735(10)
_cell_angle_alpha                90
_cell_angle_beta                 90.096(7)
_cell_angle_gamma                90
_cell_volume                     2687.0(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    4183
_cell_measurement_theta_min      2.029
_cell_measurement_theta_max      28.229

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.613
_exptl_crystal_F_000             1360
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.778
_shelx_estimated_absorpt_T_min   0.835
_shelx_estimated_absorpt_T_max   0.860
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.830
_exptl_absorpt_correction_T_max  0.856
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-DUO CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12068
_diffrn_reflns_av_unetI/netI     0.0804
_diffrn_reflns_av_R_equivalents  0.0905
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.964
_diffrn_reflns_theta_max         29.009
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             3498
_reflns_number_gt                2841
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    Diamond
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0282P)²+38.9105P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3498
_refine_ls_number_parameters     186
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1023
_refine_ls_R_factor_gt           0.0858
_refine_ls_wR_factor_ref         0.2008
_refine_ls_wR_factor_gt          0.1925
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.0000 0.30589(8) 0.2500 0.0199(2) Uani 1 2 d S T P . .
C1 C -0.1028(4) 0.4530(5) 0.3502(2) 0.0285(10) Uani 1 1 d . . . . .
H1A H -0.1787 0.4369 0.3696 0.034 Uiso 1 1 calc R U . . .
H1B H -0.0827 0.5381 0.3590 0.034 Uiso 1 1 calc R U . . .
C2 C -0.0163(4) 0.3729(4) 0.3802(2) 0.0246(9) Uani 1 1 d . . . . .
C3 C 0.0052(5) 0.3656(5) 0.4451(3) 0.0345(12) Uani 1 1 d . . . . .
H3A H -0.0368 0.4133 0.4748 0.041 Uiso 1 1 calc R U . . .
C4 C 0.0899(5) 0.2868(6) 0.4663(3) 0.0419(14) Uani 1 1 d . . . . .
H4A H 0.1069 0.2808 0.5110 0.050 Uiso 1 1 calc R U . . .
C5 C 0.1490(5) 0.2172(6) 0.4225(3) 0.0410(14) Uani 1 1 d . . . . .
H5A H 0.2074 0.1636 0.4365 0.049 Uiso 1 1 calc R U . . .
C6 C 0.1217(5) 0.2273(5) 0.3584(3) 0.0301(11) Uani 1 1 d . . . . .
C7 C 0.1773(5) 0.1544(5) 0.3063(3) 0.0370(12) Uani 1 1 d . . . . .
H7A H 0.2599 0.1736 0.3047 0.044 Uiso 1 1 calc R U . . .
H7B H 0.1693 0.0675 0.3164 0.044 Uiso 1 1 calc R U . . .
C10 C 0.1746(5) 0.0467(5) 0.0340(3) 0.0323(11) Uani 1 1 d . . . . .
H10 H 0.1360 -0.0284 0.0374 0.039 Uiso 1 1 calc R U . . .
C11 C 0.2493(5) 0.0828(5) 0.0830(2) 0.0306(11) Uani 1 1 d . . . . .
H11 H 0.2613 0.0321 0.1193 0.037 Uiso 1 1 calc R U . . .
C12 C 0.3046(4) 0.1904(5) 0.0790(2) 0.0263(9) Uani 1 1 d . . . . .
N1 N -0.1087(6) 0.4342(5) 0.2823(2) 0.0604(19) Uani 1 1 d . . . . .
H1C H -0.0928 0.5049 0.2619 0.073 Uiso 1 1 calc R U . . .
H1D H -0.1815 0.4128 0.2716 0.073 Uiso 1 1 calc R U . . .
N2 N 0.0415(3) 0.3038(4) 0.33815(18) 0.0222(8) Uani 1 1 d . . . . .
N3 N 0.1247(5) 0.1795(6) 0.2429(3) 0.0571(17) Uani 1 1 d . . . . .
H3B H 0.0945 0.1102 0.2266 0.069 Uiso 1 1 calc R U . . .
H3C H 0.1796 0.2057 0.2151 0.069 Uiso 1 1 calc R U . . .
O1 O 0.3519(4) 0.3408(4) 0.17071(18) 0.0419(10) Uani 1 1 d . . . . .
O2 O 0.3922(4) 0.1309(4) 0.18908(19) 0.0435(10) Uani 1 1 d . . . . .
O3 O 0.5106(3) 0.2465(4) 0.11660(18) 0.0380(9) Uani 1 1 d . . . . .
S1 S 0.39823(11) 0.23052(12) 0.14403(6) 0.0274(3) Uani 1 1 d . . . . .
C8 C 0.2123(4) 0.2310(4) -0.0252(2) 0.0234(9) Uani 1 1 d . . . . .
C9 C 0.1564(5) 0.1177(5) -0.0189(2) 0.0306(11) Uani 1 1 d . . . . .
H9 H 0.1057 0.0911 -0.0518 0.037 Uiso 1 1 calc R U . . .
O1WA O 0.3481(10) 0.4040(9) 0.3016(4) 0.043(3) Uiso 0.53(2) 1 d . . P A 1
H1WA H 0.3594 0.3657 0.2666 0.051 Uiso 0.53(2) 1 d R U P A 1
H1WB H 0.4065 0.3973 0.3258 0.051 Uiso 0.53(2) 1 d R U P A 1
O1WB O 0.3971(11) 0.4420(11) 0.2952(5) 0.044(4) Uiso 0.47(2) 1 d . . P A 2
H1WC H 0.3974 0.3962 0.2623 0.053 Uiso 0.47(2) 1 d R U P A 2
H1WD H 0.4036 0.3996 0.3291 0.053 Uiso 0.47(2) 1 d R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N2 1.890(4) . ?
Fe1 N2 1.890(4) 2 ?
Fe1 N1 2.023(5) . ?
Fe1 N1 2.023(5) 2 ?
Fe1 N3 2.028(5) . ?
Fe1 N3 2.028(5) 2 ?
C1 N1 1.425(7) . ?
C1 C2 1.482(7) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 N2 1.344(6) . ?
C2 C3 1.370(7) . ?
C3 C4 1.392(9) . ?
C3 H3A 0.9500 . ?
C4 C5 1.378(9) . ?
C4 H4A 0.9500 . ?
C5 C6 1.372(8) . ?
C5 H5A 0.9500 . ?
C6 N2 1.332(6) . ?
C6 C7 1.497(8) . ?
C7 N3 1.477(8) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C10 C9 1.365(7) . ?
C10 C11 1.398(8) . ?
C10 H10 0.9500 . ?
C11 C12 1.359(7) . ?
C11 H11 0.9500 . ?
C12 C8 1.428(7) 7 ?
C12 S1 1.792(5) . ?
N1 H1C 0.9100 . ?
N1 H1D 0.9100 . ?
N3 H3B 0.9100 . ?
N3 H3C 0.9100 . ?
O1 S1 1.448(4) . ?
O2 S1 1.449(4) . ?
O3 S1 1.443(4) . ?
C8 C9 1.423(7) . ?
C8 C12 1.428(7) 7 ?
C8 C8 1.430(9) 7 ?
C9 H9 0.9500 . ?
O1WA H1WA 0.8500 . ?
O1WA H1WB 0.8501 . ?
O1WB H1WC 0.8500 . ?
O1WB H1WD 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
N2 Fe1 N2 178.6(2) . 2 ?
N2 Fe1 N1 81.29(19) . . ?
N2 Fe1 N1 99.72(19) 2 . ?
N2 Fe1 N1 99.72(19) . 2 ?
N2 Fe1 N1 81.29(19) 2 2 ?
N1 Fe1 N1 90.6(4) . 2 ?
N2 Fe1 N3 83.03(19) . . ?
N2 Fe1 N3 95.99(19) 2 . ?
N1 Fe1 N3 164.2(2) . . ?
N1 Fe1 N3 90.6(3) 2 . ?
N2 Fe1 N3 95.99(19) . 2 ?
N2 Fe1 N3 83.03(19) 2 2 ?
N1 Fe1 N3 90.6(3) . 2 ?
N1 Fe1 N3 164.2(2) 2 2 ?
N3 Fe1 N3 92.5(4) . 2 ?
N1 C1 C2 111.0(4) . . ?
N1 C1 H1A 109.4 . . ?
C2 C1 H1A 109.4 . . ?
N1 C1 H1B 109.4 . . ?
C2 C1 H1B 109.4 . . ?
H1A C1 H1B 108.0 . . ?
N2 C2 C3 120.8(5) . . ?
N2 C2 C1 114.4(4) . . ?
C3 C2 C1 124.8(5) . . ?
C2 C3 C4 118.5(5) . . ?
C2 C3 H3A 120.8 . . ?
C4 C3 H3A 120.8 . . ?
C5 C4 C3 120.0(5) . . ?
C5 C4 H4A 120.0 . . ?
C3 C4 H4A 120.0 . . ?
C6 C5 C4 118.5(6) . . ?
C6 C5 H5A 120.7 . . ?
C4 C5 H5A 120.7 . . ?
N2 C6 C5 121.3(5) . . ?
N2 C6 C7 115.0(5) . . ?
C5 C6 C7 123.7(5) . . ?
N3 C7 C6 111.1(4) . . ?
N3 C7 H7A 109.4 . . ?
C6 C7 H7A 109.4 . . ?
N3 C7 H7B 109.4 . . ?
C6 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
C9 C10 C11 121.0(5) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?
C12 C11 C10 120.1(5) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C11 C12 C8 121.3(5) . 7 ?
C11 C12 S1 117.4(4) . . ?
C8 C12 S1 121.3(4) 7 . ?
C1 N1 Fe1 113.6(4) . . ?
C1 N1 H1C 108.8 . . ?
Fe1 N1 H1C 108.8 . . ?
C1 N1 H1D 108.8 . . ?
Fe1 N1 H1D 108.8 . . ?
H1C N1 H1D 107.7 . . ?
C6 N2 C2 120.9(4) . . ?
C6 N2 Fe1 119.4(3) . . ?
C2 N2 Fe1 119.5(3) . . ?
C7 N3 Fe1 111.3(4) . . ?
C7 N3 H3B 109.4 . . ?
Fe1 N3 H3B 109.4 . . ?
C7 N3 H3C 109.4 . . ?
Fe1 N3 H3C 109.4 . . ?
H3B N3 H3C 108.0 . . ?
O3 S1 O1 112.8(3) . . ?
O3 S1 O2 113.2(3) . . ?
O1 S1 O2 112.3(3) . . ?
O3 S1 C12 106.8(2) . . ?
O1 S1 C12 105.6(2) . . ?
O2 S1 C12 105.4(3) . . ?
C9 C8 C12 123.3(4) . 7 ?
C9 C8 C8 118.3(5) . 7 ?
C12 C8 C8 118.4(6) 7 7 ?
C10 C9 C8 120.9(5) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
H1WA O1WA H1WB 109.6 . . ?
H1WC O1WB H1WD 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 N2 2.6(7) . . . . ?
N1 C1 C2 C3 -176.6(5) . . . . ?
N2 C2 C3 C4 1.3(8) . . . . ?
C1 C2 C3 C4 -179.5(5) . . . . ?
C2 C3 C4 C5 -0.7(9) . . . . ?
C3 C4 C5 C6 -0.5(9) . . . . ?
C4 C5 C6 N2 1.2(9) . . . . ?
C4 C5 C6 C7 -178.2(6) . . . . ?
N2 C6 C7 N3 -3.2(7) . . . . ?
C5 C6 C7 N3 176.3(6) . . . . ?
C9 C10 C11 C12 0.4(8) . . . . ?
C10 C11 C12 C8 0.4(8) . . . 7 ?
C10 C11 C12 S1 179.7(4) . . . . ?
C2 C1 N1 Fe1 0.5(7) . . . . ?
C5 C6 N2 C2 -0.7(8) . . . . ?
C7 C6 N2 C2 178.8(5) . . . . ?
C5 C6 N2 Fe1 -175.7(4) . . . . ?
C7 C6 N2 Fe1 3.8(6) . . . . ?
C3 C2 N2 C6 -0.6(7) . . . . ?
C1 C2 N2 C6 -179.9(4) . . . . ?
C3 C2 N2 Fe1 174.4(4) . . . . ?
C1 C2 N2 Fe1 -4.9(5) . . . . ?
N1 Fe1 N2 C6 179.1(4) . . . . ?
N1 Fe1 N2 C6 -91.8(4) 2 . . . ?
N3 Fe1 N2 C6 -2.4(4) . . . . ?
N3 Fe1 N2 C6 89.4(4) 2 . . . ?
N1 Fe1 N2 C2 4.1(4) . . . . ?
N1 Fe1 N2 C2 93.1(4) 2 . . . ?
N3 Fe1 N2 C2 -177.4(4) . . . . ?
N3 Fe1 N2 C2 -85.6(4) 2 . . . ?
C6 C7 N3 Fe1 1.3(7) . . . . ?
C11 C12 S1 O3 120.6(4) . . . . ?
C8 C12 S1 O3 -60.1(4) 7 . . . ?
C11 C12 S1 O1 -119.1(4) . . . . ?
C8 C12 S1 O1 60.2(4) 7 . . . ?
C11 C12 S1 O2 0.0(5) . . . . ?
C8 C12 S1 O2 179.3(4) 7 . . . ?
C11 C10 C9 C8 -0.4(8) . . . . ?
C12 C8 C9 C10 -179.2(5) 7 . . . ?
C8 C8 C9 C10 -0.3(9) 7 . . . ?

_refine_diff_density_max         1.110
_refine_diff_density_min         -1.245
_refine_diff_density_rms         0.143

####################################################################### 
# 
# 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_1-298K
_database_code_depnum_ccdc_archive 'CCDC 1899816'
loop_
_audit_author_name
_audit_author_address
'Fu-Xing Shen'
;Nanjing University
China
;
_audit_update_record             
;
2019-04-24 deposited with the CCDC.	2019-05-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H32 Fe N6 O8 S2'
_chemical_formula_weight         652.52

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   11.852(3)
_cell_length_b                   11.240(2)
_cell_length_c                   21.146(4)
_cell_angle_alpha                90
_cell_angle_beta                 92.452(4)
_cell_angle_gamma                90
_cell_volume                     2814.3(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    2902
_cell_measurement_theta_min      2.499
_cell_measurement_theta_max      26.074

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_F_000             1360
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.743
_shelx_estimated_absorpt_T_min   0.842
_shelx_estimated_absorpt_T_max   0.866
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.837
_exptl_absorpt_correction_T_max  0.862
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-DUO CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9438
_diffrn_reflns_av_unetI/netI     0.0343
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.928
_diffrn_reflns_theta_max         27.599
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3265
_reflns_number_gt                2636
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    Diamond
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0858P)²+3.2061P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3265
_refine_ls_number_parameters     186
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0518
_refine_ls_wR_factor_ref         0.1517
_refine_ls_wR_factor_gt          0.1404
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.5000 0.33455(5) 0.2500 0.03664(19) Uani 1 2 d S T P . .
C1 C 0.3164(4) 0.1745(3) 0.18385(18) 0.0669(10) Uani 1 1 d . . . . .
H1B H 0.2367 0.1943 0.1802 0.080 Uiso 1 1 calc R U . . .
H1A H 0.3236 0.0896 0.1771 0.080 Uiso 1 1 calc R U . . .
C2 C 0.3778(3) 0.2404(3) 0.13280(15) 0.0483(7) Uani 1 1 d . . . . .
C3 C 0.3575(3) 0.2192(4) 0.06903(18) 0.0663(10) Uani 1 1 d . . . . .
H3A H 0.3032 0.1638 0.0557 0.080 Uiso 1 1 calc R U . . .
C4 C 0.4171(4) 0.2795(4) 0.02564(17) 0.0675(10) Uani 1 1 d . . . . .
H4A H 0.4042 0.2654 -0.0174 0.081 Uiso 1 1 calc R U . . .
C5 C 0.4963(3) 0.3613(3) 0.04638(14) 0.0531(8) Uani 1 1 d . . . . .
H5A H 0.5383 0.4029 0.0175 0.064 Uiso 1 1 calc R U . . .
C6 C 0.5131(2) 0.3811(2) 0.11080(12) 0.0379(6) Uani 1 1 d . . . . .
C7 C 0.5984(3) 0.4688(3) 0.13726(14) 0.0489(7) Uani 1 1 d . . . . .
H7B H 0.6722 0.4483 0.1225 0.059 Uiso 1 1 calc R U . . .
H7A H 0.5793 0.5475 0.1214 0.059 Uiso 1 1 calc R U . . .
C8 C 0.7870(2) 0.7270(2) 0.52486(11) 0.0348(5) Uani 1 1 d . . . . .
C9 C 0.8398(3) 0.6158(3) 0.51635(13) 0.0455(7) Uani 1 1 d . . . . .
H9A H 0.8877 0.5853 0.5483 0.055 Uiso 1 1 calc R U . . .
C10 C 0.8212(3) 0.5523(3) 0.46156(15) 0.0540(8) Uani 1 1 d . . . . .
H10A H 0.8573 0.4797 0.4565 0.065 Uiso 1 1 calc R U . . .
C11 C 0.7482(3) 0.5956(3) 0.41312(13) 0.0488(7) Uani 1 1 d . . . . .
H11A H 0.7358 0.5511 0.3764 0.059 Uiso 1 1 calc R U . . .
C12 C 0.6954(2) 0.7023(2) 0.41913(12) 0.0380(6) Uani 1 1 d . . . . .
N1 N 0.3594(3) 0.2032(3) 0.24695(14) 0.0692(9) Uani 1 1 d . . . . .
H1D H 0.3833 0.1365 0.2659 0.083 Uiso 1 1 calc R U . . .
H1C H 0.3031 0.2319 0.2689 0.083 Uiso 1 1 calc R U . . .
N2 N 0.45487(19) 0.32037(19) 0.15277(11) 0.0370(5) Uani 1 1 d . . . . .
N3 N 0.6038(2) 0.4717(2) 0.20551(12) 0.0551(7) Uani 1 1 d . . . . .
H3C H 0.5813 0.5430 0.2182 0.066 Uiso 1 1 calc R U . . .
H3B H 0.6754 0.4623 0.2191 0.066 Uiso 1 1 calc R U . . .
O1 O 0.4944(2) 0.7692(3) 0.37904(11) 0.0663(7) Uani 1 1 d . . . . .
O3 O 0.6535(2) 0.8595(2) 0.33173(11) 0.0708(8) Uani 1 1 d . . . . .
O2 O 0.6054(2) 0.6565(2) 0.30782(11) 0.0701(7) Uani 1 1 d . . . . .
S1 S 0.60414(6) 0.75086(7) 0.35440(3) 0.0452(2) Uani 1 1 d . . . . .
O1WB O 0.6119(8) 0.9588(8) 0.2090(3) 0.067(3) Uiso 0.47(2) 1 d . . P A 2
H1WC H 0.6103 0.9134 0.2412 0.080 Uiso 0.47(2) 1 d R U P A 2
H1WD H 0.6061 0.9172 0.1755 0.080 Uiso 0.47(2) 1 d R U P A 2
O1WA O 0.6546(8) 0.9222(7) 0.2037(3) 0.070(2) Uiso 0.53(2) 1 d . . P A 1
H1WA H 0.6432 0.8835 0.2374 0.084 Uiso 0.53(2) 1 d R U P A 1
H1WB H 0.5975 0.9155 0.1783 0.084 Uiso 0.53(2) 1 d R U P A 1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N2 2.108(2) 2_655 ?
Fe1 N2 2.108(2) . ?
Fe1 N3 2.208(2) . ?
Fe1 N3 2.208(2) 2_655 ?
Fe1 N1 2.226(3) . ?
Fe1 N1 2.226(3) 2_655 ?
C1 N1 1.444(5) . ?
C1 C2 1.520(5) . ?
C1 H1B 0.9700 . ?
C1 H1A 0.9700 . ?
C2 N2 1.338(4) . ?
C2 C3 1.380(5) . ?
C3 C4 1.362(6) . ?
C3 H3A 0.9300 . ?
C4 C5 1.373(5) . ?
C4 H4A 0.9300 . ?
C5 C6 1.386(4) . ?
C5 H5A 0.9300 . ?
C6 N2 1.335(3) . ?
C6 C7 1.503(4) . ?
C7 N3 1.442(4) . ?
C7 H7B 0.9700 . ?
C7 H7A 0.9700 . ?
C8 C9 1.413(4) . ?
C8 C8 1.436(5) 7_666 ?
C8 C12 1.434(4) 7_666 ?
C9 C10 1.371(4) . ?
C9 H9A 0.9300 . ?
C10 C11 1.399(4) . ?
C10 H10A 0.9300 . ?
C11 C12 1.361(4) . ?
C11 H11A 0.9300 . ?
C12 C8 1.434(4) 7_666 ?
C12 S1 1.793(3) . ?
N1 H1D 0.8900 . ?
N1 H1C 0.8900 . ?
N3 H3C 0.8900 . ?
N3 H3B 0.8900 . ?
O1 S1 1.436(3) . ?
O3 S1 1.445(2) . ?
O2 S1 1.448(2) . ?
O1WB H1WC 0.8499 . ?
O1WB H1WD 0.8500 . ?
O1WA H1WA 0.8500 . ?
O1WA H1WB 0.8499 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Fe1 N2 171.33(12) 2_655 . ?
N2 Fe1 N3 110.22(9) 2_655 . ?
N2 Fe1 N3 76.11(9) . . ?
N2 Fe1 N3 76.11(9) 2_655 2_655 ?
N2 Fe1 N3 110.22(9) . 2_655 ?
N3 Fe1 N3 91.44(15) . 2_655 ?
N2 Fe1 N1 97.85(10) 2_655 . ?
N2 Fe1 N1 76.30(10) . . ?
N3 Fe1 N1 151.79(11) . . ?
N3 Fe1 N1 92.59(12) 2_655 . ?
N2 Fe1 N1 76.30(10) 2_655 2_655 ?
N2 Fe1 N1 97.85(10) . 2_655 ?
N3 Fe1 N1 92.59(12) . 2_655 ?
N3 Fe1 N1 151.79(11) 2_655 2_655 ?
N1 Fe1 N1 96.9(2) . 2_655 ?
N1 C1 C2 112.8(3) . . ?
N1 C1 H1B 109.0 . . ?
C2 C1 H1B 109.0 . . ?
N1 C1 H1A 109.0 . . ?
C2 C1 H1A 109.0 . . ?
H1B C1 H1A 107.8 . . ?
N2 C2 C3 120.8(3) . . ?
N2 C2 C1 116.4(3) . . ?
C3 C2 C1 122.8(3) . . ?
C4 C3 C2 119.9(3) . . ?
C4 C3 H3A 120.0 . . ?
C2 C3 H3A 120.0 . . ?
C3 C4 C5 119.1(3) . . ?
C3 C4 H4A 120.5 . . ?
C5 C4 H4A 120.5 . . ?
C4 C5 C6 119.2(3) . . ?
C4 C5 H5A 120.4 . . ?
C6 C5 H5A 120.4 . . ?
N2 C6 C5 121.0(3) . . ?
N2 C6 C7 116.5(2) . . ?
C5 C6 C7 122.5(3) . . ?
N3 C7 C6 112.8(2) . . ?
N3 C7 H7B 109.0 . . ?
C6 C7 H7B 109.0 . . ?
N3 C7 H7A 109.0 . . ?
C6 C7 H7A 109.0 . . ?
H7B C7 H7A 107.8 . . ?
C9 C8 C8 119.0(3) . 7_666 ?
C9 C8 C12 123.1(2) . 7_666 ?
C8 C8 C12 117.9(3) 7_666 7_666 ?
C10 C9 C8 120.8(3) . . ?
C10 C9 H9A 119.6 . . ?
C8 C9 H9A 119.6 . . ?
C9 C10 C11 120.6(3) . . ?
C9 C10 H10A 119.7 . . ?
C11 C10 H10A 119.7 . . ?
C12 C11 C10 120.7(3) . . ?
C12 C11 H11A 119.6 . . ?
C10 C11 H11A 119.6 . . ?
C11 C12 C8 120.9(3) . 7_666 ?
C11 C12 S1 117.5(2) . . ?
C8 C12 S1 121.6(2) 7_666 . ?
C1 N1 Fe1 114.1(2) . . ?
C1 N1 H1D 108.7 . . ?
Fe1 N1 H1D 108.7 . . ?
C1 N1 H1C 108.7 . . ?
Fe1 N1 H1C 108.7 . . ?
H1D N1 H1C 107.6 . . ?
C6 N2 C2 120.0(3) . . ?
C6 N2 Fe1 119.54(18) . . ?
C2 N2 Fe1 120.0(2) . . ?
C7 N3 Fe1 114.13(18) . . ?
C7 N3 H3C 108.7 . . ?
Fe1 N3 H3C 108.7 . . ?
C7 N3 H3B 108.7 . . ?
Fe1 N3 H3B 108.7 . . ?
H3C N3 H3B 107.6 . . ?
O1 S1 O3 112.65(18) . . ?
O1 S1 O2 112.82(17) . . ?
O3 S1 O2 112.14(16) . . ?
O1 S1 C12 107.01(13) . . ?
O3 S1 C12 105.73(14) . . ?
O2 S1 C12 105.84(15) . . ?
H1WC O1WB H1WD 109.5 . . ?
H1WA O1WA H1WB 109.5 . . ?

_refine_diff_density_max         0.589
_refine_diff_density_min         -0.380
_refine_diff_density_rms         0.079

####################################################################### 
# 
# 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_4-298K
_database_code_depnum_ccdc_archive 'CCDC 1899822'
loop_
_audit_author_name
_audit_author_address
'Fu-Xing Shen'
;Nanjing University
China
;
_audit_update_record             
;
2019-04-24 deposited with the CCDC.	2019-05-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H33 Fe N9 O10 S2'
_chemical_formula_weight         799.62

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

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.291(3)
_cell_length_b                   10.517(3)
_cell_length_c                   16.442(4)
_cell_angle_alpha                104.274(4)
_cell_angle_beta                 92.164(4)
_cell_angle_gamma                93.929(5)
_cell_volume                     1717.9(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    5232
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      27.51

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_F_000             828
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.250
_exptl_absorpt_coefficient_mu    0.631
_shelx_estimated_absorpt_T_min   0.843
_shelx_estimated_absorpt_T_max   0.858
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.838
_exptl_absorpt_correction_T_max  0.854
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-DUO CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11968
_diffrn_reflns_av_unetI/netI     0.0345
_diffrn_reflns_av_R_equivalents  0.0232
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.987
_diffrn_reflns_theta_max         27.792
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             7951
_reflns_number_gt                6335
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    Diamond
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0754P)²+0.6300P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7951
_refine_ls_number_parameters     470
_refine_ls_number_restraints     33
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0462
_refine_ls_wR_factor_ref         0.1373
_refine_ls_wR_factor_gt          0.1277
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.87828(3) 0.68965(3) 0.24761(2) 0.03962(11) Uani 1 1 d . . . . .
C1 C 1.0113(3) 0.5220(3) 0.34859(16) 0.0526(6) Uani 1 1 d . . . . .
H1A H 1.0936 0.4923 0.3642 0.063 Uiso 1 1 calc R U . . .
H1B H 0.9428 0.4546 0.3501 0.063 Uiso 1 1 calc R U . . .
C2 C 0.9866(2) 0.6479(3) 0.41048(15) 0.0468(5) Uani 1 1 d . . . . .
C3 C 1.0254(3) 0.6782(3) 0.49470(17) 0.0624(7) Uani 1 1 d . . . . .
H3A H 1.0778 0.6236 0.5157 0.075 Uiso 1 1 calc R U . . .
C4 C 0.9854(4) 0.7906(4) 0.54735(17) 0.0740(9) Uani 1 1 d . . . . .
H4A H 1.0101 0.8123 0.6044 0.089 Uiso 1 1 calc R U . . .
C5 C 0.9093(3) 0.8696(3) 0.51497(18) 0.0694(8) Uani 1 1 d . . . . .
H5A H 0.8807 0.9450 0.5499 0.083 Uiso 1 1 calc R U . . .
C6 C 0.8748(3) 0.8363(3) 0.42946(16) 0.0519(6) Uani 1 1 d . . . . .
C7 C 0.7876(4) 0.9125(3) 0.3882(2) 0.0813(10) Uani 1 1 d . . . . .
H7A H 0.7030 0.9113 0.4123 0.098 Uiso 1 1 calc R U . . .
H7B H 0.8236 1.0033 0.4013 0.098 Uiso 1 1 calc R U . . .
C8 C 1.0659(2) 0.7549(3) 0.12069(18) 0.0546(6) Uani 1 1 d . . . . .
H8A H 1.1350 0.6967 0.1206 0.066 Uiso 1 1 calc R U . . .
H8B H 1.0969 0.8238 0.0947 0.066 Uiso 1 1 calc R U . . .
C9 C 0.9483(2) 0.6785(2) 0.07019(15) 0.0452(5) Uani 1 1 d . . . . .
C10 C 0.9371(3) 0.6439(3) -0.01663(17) 0.0626(8) Uani 1 1 d . . . . .
H10A H 1.0037 0.6690 -0.0475 0.075 Uiso 1 1 calc R U . . .
C11 C 0.8262(4) 0.5721(3) -0.05674(17) 0.0711(9) Uani 1 1 d . . . . .
H11A H 0.8162 0.5503 -0.1151 0.085 Uiso 1 1 calc R U . . .
C12 C 0.7297(3) 0.5321(3) -0.01023(17) 0.0663(8) Uani 1 1 d . . . . .
H12A H 0.6549 0.4822 -0.0367 0.080 Uiso 1 1 calc R U . . .
C13 C 0.7464(3) 0.5680(3) 0.07668(15) 0.0531(6) Uani 1 1 d . . . . .
C14 C 0.6478(3) 0.5331(4) 0.13348(19) 0.0798(10) Uani 1 1 d . . . . .
H14A H 0.5766 0.5894 0.1354 0.096 Uiso 1 1 calc R U . . .
H14B H 0.6125 0.4429 0.1106 0.096 Uiso 1 1 calc R U . . .
C15 C 0.3804(2) 0.7177(3) 0.41552(16) 0.0533(6) Uani 1 1 d . . . . .
C16 C 0.3528(2) 0.5945(3) 0.42708(18) 0.0601(7) Uani 1 1 d . . . . .
H16A H 0.3305 0.5232 0.3814 0.072 Uiso 1 1 calc R U . . .
C17 C 0.3587(2) 0.5775(3) 0.50846(19) 0.0591(7) Uani 1 1 d . . . . .
C18 C 0.3909(3) 0.6797(3) 0.57719(19) 0.0636(7) Uani 1 1 d . . . . .
H18A H 0.3918 0.6669 0.6312 0.076 Uiso 1 1 calc R U . . .
C19 C 0.4218(3) 0.8017(3) 0.56422(17) 0.0644(7) Uani 1 1 d . . . . .
H19A H 0.4449 0.8718 0.6105 0.077 Uiso 1 1 calc R U . . .
C20 C 0.4200(2) 0.8247(3) 0.48402(16) 0.0546(6) Uani 1 1 d . . . . .
C21 C 0.4597(3) 0.9559(3) 0.47355(17) 0.0581(6) Uani 1 1 d . . . . .
H21A H 0.4258 0.9788 0.4263 0.070 Uiso 1 1 calc R U . . .
C22 C 0.7685(2) 0.0470(2) 0.11902(13) 0.0387(4) Uani 1 1 d . . . . .
C23 C 0.6402(2) 0.0085(2) 0.12966(15) 0.0476(5) Uani 1 1 d . . . . .
H23A H 0.6003 0.0469 0.1785 0.057 Uiso 1 1 calc R U . . .
C24 C 0.5723(2) -0.0873(2) 0.06712(17) 0.0498(6) Uani 1 1 d . . . . .
C25 C 0.6264(2) -0.1433(3) -0.00708(18) 0.0538(6) Uani 1 1 d . . . . .
H25A H 0.5788 -0.2067 -0.0491 0.065 Uiso 1 1 calc R U . . .
C26 C 0.7538(2) -0.1025(2) -0.01735(15) 0.0479(5) Uani 1 1 d . . . . .
H26A H 0.7907 -0.1386 -0.0678 0.058 Uiso 1 1 calc R U . . .
C27 C 0.8298(2) -0.0095(2) 0.04475(13) 0.0381(4) Uani 1 1 d . . . . .
C28 C 0.9669(2) 0.0262(2) 0.03298(13) 0.0403(5) Uani 1 1 d . . . . .
H28A H 1.0113 0.0913 0.0756 0.048 Uiso 1 1 calc R U . . .
C29 C 0.2614(7) 0.1663(9) 0.2700(4) 0.224(5) Uani 1 1 d . U . . .
H29A H 0.1765 0.1972 0.2649 0.336 Uiso 1 1 calc R U . . .
H29B H 0.2824 0.1688 0.3278 0.336 Uiso 1 1 calc R U . . .
H29C H 0.2616 0.0776 0.2364 0.336 Uiso 1 1 calc R U . . .
C30 C 0.3564(8) 0.2491(8) 0.2415(4) 0.154(2) Uani 1 1 d . U . . .
N1 N 1.0153(2) 0.54035(19) 0.26331(13) 0.0479(5) Uani 1 1 d . . . . .
H1C H 0.9926 0.4642 0.2261 0.057 Uiso 1 1 calc R U . . .
H1D H 1.0960 0.5673 0.2541 0.057 Uiso 1 1 calc R U . . .
N2 N 0.91503(18) 0.72855(19) 0.37923(11) 0.0407(4) Uani 1 1 d . . . . .
N3 N 0.7691(2) 0.8650(2) 0.29851(15) 0.0571(5) Uani 1 1 d . . . . .
H3B H 0.7950 0.9290 0.2747 0.069 Uiso 1 1 calc R U . . .
H3C H 0.6844 0.8442 0.2848 0.069 Uiso 1 1 calc R U . . .
N4 N 1.03552(19) 0.8138(2) 0.20749(14) 0.0479(5) Uani 1 1 d . . . . .
H4B H 1.0098 0.8941 0.2115 0.058 Uiso 1 1 calc R U . . .
H4C H 1.1068 0.8211 0.2413 0.058 Uiso 1 1 calc R U . . .
N5 N 0.85357(19) 0.64079(19) 0.11504(11) 0.0432(4) Uani 1 1 d . . . . .
N6 N 0.7020(2) 0.5471(3) 0.21863(15) 0.0681(7) Uani 1 1 d . . . . .
H6A H 0.7233 0.4690 0.2244 0.082 Uiso 1 1 calc R U . . .
H6B H 0.6420 0.5747 0.2551 0.082 Uiso 1 1 calc R U . . .
N7 N 0.3269(2) 0.4463(3) 0.5207(2) 0.0765(8) Uani 1 1 d . . . . .
N8 N 0.4372(2) -0.1303(3) 0.07930(19) 0.0685(7) Uani 1 1 d . . . . .
N9 N 0.4346(7) 0.3245(8) 0.2125(4) 0.191(3) Uani 1 1 d . U . . .
O1 O 0.3051(3) 0.6168(3) 0.25926(15) 0.0965(9) Uani 1 1 d . . . . .
O2 O 0.4925(2) 0.7748(3) 0.28921(14) 0.0873(8) Uani 1 1 d . . . . .
O3 O 0.2765(2) 0.8441(3) 0.31698(15) 0.0914(8) Uani 1 1 d . . . . .
O4 O 0.7611(3) 0.2045(3) 0.26627(15) 0.1122(11) Uani 1 1 d . . . . .
O5 O 0.9548(2) 0.0976(2) 0.23357(14) 0.0780(7) Uani 1 1 d . . . . .
O6 O 0.9041(3) 0.27142(19) 0.17137(13) 0.0832(7) Uani 1 1 d . . . . .
O7 O 0.3337(3) 0.4318(3) 0.5920(2) 0.1021(9) Uani 1 1 d . . . . .
O8 O 0.2983(3) 0.3567(3) 0.4592(2) 0.1141(10) Uani 1 1 d . . . . .
O9 O 0.3841(2) -0.0697(3) 0.13940(18) 0.0976(8) Uani 1 1 d . . . . .
O10 O 0.3818(3) -0.2208(3) 0.0258(2) 0.1239(12) Uani 1 1 d . . . . .
S1 S 0.36331(6) 0.73978(9) 0.31048(4) 0.0658(2) Uani 1 1 d . . . . .
S2 S 0.85419(6) 0.16658(6) 0.20510(3) 0.04551(15) 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 N5 2.1137(19) . ?
Fe1 N2 2.1153(19) . ?
Fe1 N3 2.226(2) . ?
Fe1 N4 2.230(2) . ?
Fe1 N6 2.231(2) . ?
Fe1 N1 2.235(2) . ?
C1 N1 1.464(3) . ?
C1 C2 1.502(4) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 N2 1.341(3) . ?
C2 C3 1.379(3) . ?
C3 C4 1.381(5) . ?
C3 H3A 0.9300 . ?
C4 C5 1.365(5) . ?
C4 H4A 0.9300 . ?
C5 C6 1.388(4) . ?
C5 H5A 0.9300 . ?
C6 N2 1.329(3) . ?
C6 C7 1.492(4) . ?
C7 N3 1.437(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 N4 1.464(3) . ?
C8 C9 1.503(4) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 N5 1.341(3) . ?
C9 C10 1.382(4) . ?
C10 C11 1.374(5) . ?
C10 H10A 0.9300 . ?
C11 C12 1.381(5) . ?
C11 H11A 0.9300 . ?
C12 C13 1.386(4) . ?
C12 H12A 0.9300 . ?
C13 N5 1.339(3) . ?
C13 C14 1.492(4) . ?
C14 N6 1.457(4) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.368(4) . ?
C15 C20 1.406(4) . ?
C15 S1 1.802(3) . ?
C16 C17 1.392(4) . ?
C16 H16A 0.9300 . ?
C17 C18 1.366(4) . ?
C17 N7 1.461(4) . ?
C18 C19 1.370(4) . ?
C18 H18A 0.9300 . ?
C19 C20 1.398(4) . ?
C19 H19A 0.9300 . ?
C20 C21 1.466(4) . ?
C21 C21 1.321(6) 2_676 ?
C21 H21A 0.9300 . ?
C22 C23 1.384(3) . ?
C22 C27 1.412(3) . ?
C22 S2 1.800(2) . ?
C23 C24 1.378(4) . ?
C23 H23A 0.9300 . ?
C24 C25 1.374(4) . ?
C24 N8 1.469(3) . ?
C25 C26 1.381(4) . ?
C25 H25A 0.9300 . ?
C26 C27 1.398(3) . ?
C26 H26A 0.9300 . ?
C27 C28 1.467(3) . ?
C28 C28 1.325(4) 2_755 ?
C28 H28A 0.9300 . ?
C29 C30 1.433(10) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 N9 1.277(10) . ?
N1 H1C 0.8900 . ?
N1 H1D 0.8900 . ?
N3 H3B 0.8900 . ?
N3 H3C 0.8900 . ?
N4 H4B 0.8900 . ?
N4 H4C 0.8900 . ?
N6 H6A 0.8900 . ?
N6 H6B 0.8900 . ?
N7 O8 1.210(4) . ?
N7 O7 1.220(4) . ?
N8 O9 1.208(4) . ?
N8 O10 1.216(4) . ?
O1 S1 1.435(3) . ?
O2 S1 1.434(2) . ?
O3 S1 1.448(3) . ?
O4 S2 1.420(2) . ?
O5 S2 1.432(2) . ?
O6 S2 1.426(2) . ?

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 N2 175.49(7) . . ?
N5 Fe1 N3 108.34(8) . . ?
N2 Fe1 N3 76.04(8) . . ?
N5 Fe1 N4 75.50(8) . . ?
N2 Fe1 N4 103.65(8) . . ?
N3 Fe1 N4 91.35(8) . . ?
N5 Fe1 N6 75.75(8) . . ?
N2 Fe1 N6 105.21(8) . . ?
N3 Fe1 N6 95.18(10) . . ?
N4 Fe1 N6 151.14(8) . . ?
N5 Fe1 N1 99.56(7) . . ?
N2 Fe1 N1 76.00(7) . . ?
N3 Fe1 N1 151.90(8) . . ?
N4 Fe1 N1 92.41(8) . . ?
N6 Fe1 N1 94.85(10) . . ?
N1 C1 C2 111.0(2) . . ?
N1 C1 H1A 109.4 . . ?
C2 C1 H1A 109.4 . . ?
N1 C1 H1B 109.4 . . ?
C2 C1 H1B 109.4 . . ?
H1A C1 H1B 108.0 . . ?
N2 C2 C3 120.8(3) . . ?
N2 C2 C1 114.9(2) . . ?
C3 C2 C1 124.2(2) . . ?
C2 C3 C4 119.0(3) . . ?
C2 C3 H3A 120.5 . . ?
C4 C3 H3A 120.5 . . ?
C5 C4 C3 119.5(3) . . ?
C5 C4 H4A 120.3 . . ?
C3 C4 H4A 120.3 . . ?
C4 C5 C6 119.4(3) . . ?
C4 C5 H5A 120.3 . . ?
C6 C5 H5A 120.3 . . ?
N2 C6 C5 120.6(3) . . ?
N2 C6 C7 115.6(2) . . ?
C5 C6 C7 123.8(3) . . ?
N3 C7 C6 114.9(2) . . ?
N3 C7 H7A 108.5 . . ?
C6 C7 H7A 108.5 . . ?
N3 C7 H7B 108.5 . . ?
C6 C7 H7B 108.5 . . ?
H7A C7 H7B 107.5 . . ?
N4 C8 C9 111.50(19) . . ?
N4 C8 H8A 109.3 . . ?
C9 C8 H8A 109.3 . . ?
N4 C8 H8B 109.3 . . ?
C9 C8 H8B 109.3 . . ?
H8A C8 H8B 108.0 . . ?
N5 C9 C10 120.7(3) . . ?
N5 C9 C8 115.5(2) . . ?
C10 C9 C8 123.8(2) . . ?
C11 C10 C9 119.1(3) . . ?
C11 C10 H10A 120.4 . . ?
C9 C10 H10A 120.4 . . ?
C10 C11 C12 119.9(2) . . ?
C10 C11 H11A 120.1 . . ?
C12 C11 H11A 120.1 . . ?
C13 C12 C11 118.7(3) . . ?
C13 C12 H12A 120.6 . . ?
C11 C12 H12A 120.6 . . ?
N5 C13 C12 120.8(3) . . ?
N5 C13 C14 115.6(2) . . ?
C12 C13 C14 123.6(3) . . ?
N6 C14 C13 112.7(2) . . ?
N6 C14 H14A 109.1 . . ?
C13 C14 H14A 109.1 . . ?
N6 C14 H14B 109.1 . . ?
C13 C14 H14B 109.1 . . ?
H14A C14 H14B 107.8 . . ?
C16 C15 C20 120.8(3) . . ?
C16 C15 S1 118.3(2) . . ?
C20 C15 S1 120.9(2) . . ?
C15 C16 C17 118.9(3) . . ?
C15 C16 H16A 120.6 . . ?
C17 C16 H16A 120.6 . . ?
C18 C17 C16 122.3(3) . . ?
C18 C17 N7 119.0(3) . . ?
C16 C17 N7 118.7(3) . . ?
C17 C18 C19 118.0(3) . . ?
C17 C18 H18A 121.0 . . ?
C19 C18 H18A 121.0 . . ?
C18 C19 C20 122.4(3) . . ?
C18 C19 H19A 118.8 . . ?
C20 C19 H19A 118.8 . . ?
C19 C20 C15 117.5(3) . . ?
C19 C20 C21 120.1(3) . . ?
C15 C20 C21 122.4(2) . . ?
C21 C21 C20 124.6(3) 2_676 . ?
C21 C21 H21A 117.7 2_676 . ?
C20 C21 H21A 117.7 . . ?
C23 C22 C27 120.9(2) . . ?
C23 C22 S2 117.14(17) . . ?
C27 C22 S2 121.94(17) . . ?
C24 C23 C22 119.3(2) . . ?
C24 C23 H23A 120.3 . . ?
C22 C23 H23A 120.3 . . ?
C25 C24 C23 122.1(2) . . ?
C25 C24 N8 118.6(2) . . ?
C23 C24 N8 119.3(2) . . ?
C24 C25 C26 117.9(2) . . ?
C24 C25 H25A 121.0 . . ?
C26 C25 H25A 121.0 . . ?
C25 C26 C27 122.9(2) . . ?
C25 C26 H26A 118.5 . . ?
C27 C26 H26A 118.5 . . ?
C26 C27 C22 116.8(2) . . ?
C26 C27 C28 121.17(19) . . ?
C22 C27 C28 122.03(19) . . ?
C28 C28 C27 125.8(3) 2_755 . ?
C28 C28 H28A 117.1 2_755 . ?
C27 C28 H28A 117.1 . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C30 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N9 C30 C29 175.9(9) . . ?
C1 N1 Fe1 109.71(15) . . ?
C1 N1 H1C 109.7 . . ?
Fe1 N1 H1C 109.7 . . ?
C1 N1 H1D 109.7 . . ?
Fe1 N1 H1D 109.7 . . ?
H1C N1 H1D 108.2 . . ?
C6 N2 C2 120.7(2) . . ?
C6 N2 Fe1 120.11(17) . . ?
C2 N2 Fe1 119.07(16) . . ?
C7 N3 Fe1 112.79(17) . . ?
C7 N3 H3B 109.0 . . ?
Fe1 N3 H3B 109.0 . . ?
C7 N3 H3C 109.0 . . ?
Fe1 N3 H3C 109.0 . . ?
H3B N3 H3C 107.8 . . ?
C8 N4 Fe1 110.30(15) . . ?
C8 N4 H4B 109.6 . . ?
Fe1 N4 H4B 109.6 . . ?
C8 N4 H4C 109.6 . . ?
Fe1 N4 H4C 109.6 . . ?
H4B N4 H4C 108.1 . . ?
C13 N5 C9 120.7(2) . . ?
C13 N5 Fe1 119.83(16) . . ?
C9 N5 Fe1 119.37(16) . . ?
C14 N6 Fe1 111.36(18) . . ?
C14 N6 H6A 109.4 . . ?
Fe1 N6 H6A 109.4 . . ?
C14 N6 H6B 109.4 . . ?
Fe1 N6 H6B 109.4 . . ?
H6A N6 H6B 108.0 . . ?
O8 N7 O7 123.3(4) . . ?
O8 N7 C17 118.3(3) . . ?
O7 N7 C17 118.4(3) . . ?
O9 N8 O10 123.1(3) . . ?
O9 N8 C24 118.5(3) . . ?
O10 N8 C24 118.3(3) . . ?
O2 S1 O1 114.26(17) . . ?
O2 S1 O3 113.56(18) . . ?
O1 S1 O3 111.83(17) . . ?
O2 S1 C15 105.73(12) . . ?
O1 S1 C15 105.86(15) . . ?
O3 S1 C15 104.59(14) . . ?
O4 S2 O6 113.60(19) . . ?
O4 S2 O5 112.39(18) . . ?
O6 S2 O5 112.90(17) . . ?
O4 S2 C22 106.01(14) . . ?
O6 S2 C22 106.33(11) . . ?
O5 S2 C22 104.74(11) . . ?

_refine_diff_density_max         0.521
_refine_diff_density_min         -0.382
_refine_diff_density_rms         0.060

####################################################################### 
# 
# 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_3-298K
_database_code_depnum_ccdc_archive 'CCDC 1899820'
loop_
_audit_author_name
_audit_author_address
'Fu-Xing Shen'
;Nanjing University
China
;
_audit_update_record             
;
2019-04-24 deposited with the CCDC.	2019-05-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H42 Fe N8 O8 S2'
_chemical_formula_weight         762.68

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

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.2237(11)
_cell_length_b                   11.4238(16)
_cell_length_c                   18.808(2)
_cell_angle_alpha                83.426(4)
_cell_angle_beta                 81.647(4)
_cell_angle_gamma                82.658(4)
_cell_volume                     1725.5(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    5819
_cell_measurement_theta_min      2.53
_cell_measurement_theta_max      27.54

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_F_000             800
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.619
_shelx_estimated_absorpt_T_min   0.866
_shelx_estimated_absorpt_T_max   0.886
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.862
_exptl_absorpt_correction_T_max  0.884
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-DUO CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11868
_diffrn_reflns_av_unetI/netI     0.0541
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.199
_diffrn_reflns_theta_max         27.504
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             7812
_reflns_number_gt                5645
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    Diamond
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0960P)²+1.1317P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7812
_refine_ls_number_parameters     499
_refine_ls_number_restraints     60
_refine_ls_R_factor_all          0.0857
_refine_ls_R_factor_gt           0.0588
_refine_ls_wR_factor_ref         0.1818
_refine_ls_wR_factor_gt          0.1646
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.83952(5) 0.67427(4) 0.13158(2) 0.04082(16) Uani 1 1 d . . . . .
C1 C 1.1804(4) 0.7355(4) 0.0541(2) 0.0580(10) Uani 1 1 d . . . . .
H1A H 1.2470 0.6780 0.0246 0.070 Uiso 1 1 calc R U . . .
H1B H 1.2528 0.7899 0.0648 0.070 Uiso 1 1 calc R U . . .
C2 C 1.0522(4) 0.8033(3) 0.01179(17) 0.0385(6) Uani 1 1 d . . . . .
C3 C 1.0909(4) 0.8721(3) -0.05231(19) 0.0506(8) Uani 1 1 d . . . . .
H3A H 1.2007 0.8779 -0.0715 0.061 Uiso 1 1 calc R U . . .
C4 C 0.9652(5) 0.9317(3) -0.08719(19) 0.0542(9) Uani 1 1 d . . . . .
H4A H 0.9890 0.9776 -0.1308 0.065 Uiso 1 1 calc R U . . .
C5 C 0.8026(4) 0.9234(3) -0.05726(17) 0.0467(8) Uani 1 1 d . . . . .
H5A H 0.7160 0.9641 -0.0801 0.056 Uiso 1 1 calc R U . . .
C6 C 0.7713(3) 0.8540(3) 0.00681(16) 0.0351(6) Uani 1 1 d . . . . .
C7 C 0.6008(4) 0.8407(3) 0.04615(19) 0.0449(7) Uani 1 1 d . . . . .
H7A H 0.5662 0.9052 0.0763 0.054 Uiso 1 1 calc R U . . .
H7B H 0.5233 0.8450 0.0114 0.054 Uiso 1 1 calc R U . . .
C8 C 0.7416(8) 0.7354(7) 0.2889(3) 0.1081(18) Uani 1 1 d . U . . .
H8A H 0.6359 0.7711 0.3112 0.130 Uiso 1 1 calc R U . . .
H8B H 0.8249 0.7461 0.3185 0.130 Uiso 1 1 calc R U . . .
C9 C 0.7336(6) 0.6036(6) 0.2877(2) 0.0863(15) Uani 1 1 d . U . . .
C10 C 0.6781(9) 0.5318(10) 0.3501(3) 0.142(3) Uani 1 1 d . . . . .
H10A H 0.6456 0.5625 0.3943 0.170 Uiso 1 1 calc R U . . .
C11 C 0.6743(11) 0.4134(10) 0.3423(6) 0.164(5) Uani 1 1 d . . . . .
H11A H 0.6378 0.3631 0.3823 0.196 Uiso 1 1 calc R U . . .
C12 C 0.7219(8) 0.3692(7) 0.2787(5) 0.145(4) Uani 1 1 d . . . . .
H12A H 0.7190 0.2891 0.2747 0.174 Uiso 1 1 calc R U . . .
C13 C 0.7754(5) 0.4437(4) 0.2190(3) 0.0830(16) Uani 1 1 d . . . . .
C14 C 0.8317(6) 0.4020(4) 0.1477(4) 0.0885(17) Uani 1 1 d . . . . .
H14A H 0.9331 0.3489 0.1500 0.106 Uiso 1 1 calc R U . . .
H14B H 0.7491 0.3570 0.1354 0.106 Uiso 1 1 calc R U . . .
C15 C 0.1409(5) 0.2155(4) 0.2768(2) 0.0636(10) Uani 1 1 d . . . . .
H15A H 0.0965 0.1435 0.2870 0.076 Uiso 1 1 calc R U . . .
C16 C 0.2173(5) 0.2470(3) 0.20892(19) 0.0518(8) Uani 1 1 d . . . . .
H16A H 0.2239 0.1967 0.1729 0.062 Uiso 1 1 calc R U . . .
C17 C 0.2851(4) 0.3539(3) 0.19356(16) 0.0404(7) Uani 1 1 d . . . . .
C18 C 0.2766(6) 0.4285(4) 0.2459(2) 0.0661(11) Uani 1 1 d . . . . .
H18A H 0.3224 0.4999 0.2360 0.079 Uiso 1 1 calc R U . . .
C19 C 0.1975(7) 0.3951(4) 0.3149(2) 0.0842(16) Uani 1 1 d . . . . .
H19A H 0.1906 0.4447 0.3514 0.101 Uiso 1 1 calc R U . . .
C20 C 0.1302(6) 0.2898(4) 0.3290(2) 0.0658(11) Uani 1 1 d . U . . .
C21 C -0.0615(6) 0.2695(4) 0.5111(2) 0.0725(12) Uani 1 1 d . . . . .
C24 C -0.1919(4) 0.1966(3) 0.64976(17) 0.0461(8) Uani 1 1 d . . . . .
N1 N 1.1109(3) 0.6744(3) 0.12069(16) 0.0542(7) Uani 1 1 d . . . . .
H1C H 1.1357 0.7084 0.1574 0.065 Uiso 1 1 calc R U . . .
H1D H 1.1579 0.5997 0.1237 0.065 Uiso 1 1 calc R U . . .
N2 N 0.8943(3) 0.7948(2) 0.04010(12) 0.0330(5) Uani 1 1 d . . . . .
N3 N 0.5986(3) 0.7276(3) 0.09094(15) 0.0471(7) Uani 1 1 d . . . . .
H3B H 0.5773 0.6721 0.0651 0.057 Uiso 1 1 calc R U . . .
H3C H 0.5186 0.7342 0.1281 0.057 Uiso 1 1 calc R U . . .
N4 N 0.7802(5) 0.7961(4) 0.21848(18) 0.0717(10) Uani 1 1 d . . . . .
H4B H 0.8662 0.8361 0.2186 0.086 Uiso 1 1 calc R U . . .
H4C H 0.6945 0.8484 0.2088 0.086 Uiso 1 1 calc R U . . .
N5 N 0.7796(4) 0.5597(4) 0.22573(18) 0.0649(9) Uani 1 1 d . . . . .
N6 N 0.8608(5) 0.4966(3) 0.0917(2) 0.0745(10) Uani 1 1 d . . . . .
H6A H 0.7886 0.4984 0.0605 0.089 Uiso 1 1 calc R U . . .
H6B H 0.9617 0.4812 0.0679 0.089 Uiso 1 1 calc R U . . .
N7 N 0.0466(6) 0.2446(3) 0.39923(19) 0.0772(11) Uani 1 1 d . U . . .
N8 N 0.0152(6) 0.3179(3) 0.44102(19) 0.0846(13) Uani 1 1 d . . . . .
O1 O 0.4581(3) 0.4960(2) 0.10633(13) 0.0590(7) Uani 1 1 d . . . . .
O2 O 0.4963(3) 0.2884(2) 0.08650(13) 0.0583(7) Uani 1 1 d . . . . .
O3 O 0.2481(3) 0.4101(2) 0.06044(12) 0.0562(6) Uani 1 1 d . . . . .
O4A O -0.3753(11) 0.0665(7) 0.7378(3) 0.084(2) Uani 0.808(16) 1 d . . P A 1
O5A O -0.3417(10) 0.2583(5) 0.7726(3) 0.0746(17) Uani 0.808(16) 1 d . . P A 1
O6A O -0.1173(9) 0.1036(9) 0.7727(3) 0.088(2) Uani 0.808(16) 1 d . . P A 1
S1 S 0.38074(9) 0.39057(7) 0.10414(4) 0.0386(2) Uani 1 1 d . . . . .
S2 S -0.26293(12) 0.15223(8) 0.74103(4) 0.0505(2) Uani 1 1 d . . . . .
O1W O 0.5836(5) 0.0649(4) 0.1684(3) 0.1179(17) Uani 1 1 d D . . . .
H1WA H 0.556(7) 0.135(2) 0.151(3) 0.13(2) Uiso 1 1 d D . . . .
H1WB H 0.505(5) 0.047(5) 0.200(3) 0.14(3) Uiso 1 1 d D . . . .
C27 C 0.4125(19) 0.2553(15) 0.5034(8) 0.278(7) Uani 1 1 d D U . . .
H27C H 0.3500 0.2467 0.5506 0.417 Uiso 1 1 calc R U . . .
H27B H 0.5137 0.2869 0.5065 0.417 Uiso 1 1 calc R U . . .
H27A H 0.3490 0.3082 0.4717 0.417 Uiso 1 1 calc R U . . .
C28 C 0.450(3) 0.1394(16) 0.4752(11) 0.430(15) Uani 1 1 d D U . . .
H28B H 0.5080 0.0883 0.5106 0.516 Uiso 1 1 calc R U . . .
H28A H 0.3449 0.1094 0.4762 0.516 Uiso 1 1 calc R U . . .
C29 C 0.650(4) 0.0228(18) 0.3838(15) 0.65(3) Uani 1 1 d D U . . .
H29B H 0.5835 -0.0362 0.3740 0.775 Uiso 1 1 calc R U . . .
H29A H 0.7072 -0.0116 0.4242 0.775 Uiso 1 1 calc R U . . .
O7 O 0.539(2) 0.1187(14) 0.4082(8) 0.414(9) Uani 1 1 d D U . . .
C30 C 0.778(3) 0.037(3) 0.3206(14) 0.517(19) Uani 1 1 d D U . . .
H30C H 0.8407 -0.0387 0.3129 0.775 Uiso 1 1 calc R U . . .
H30B H 0.7264 0.0667 0.2786 0.775 Uiso 1 1 calc R U . . .
H30A H 0.8511 0.0915 0.3292 0.775 Uiso 1 1 calc R U . . .
C25B C -0.084(4) 0.122(2) 0.6118(17) 0.050(6) Uani 0.192(16) 1 d . . P A 2
H25B H -0.0572 0.0452 0.6318 0.060 Uiso 0.192(16) 1 calc R U P A 2
C23B C -0.241(2) 0.312(2) 0.6207(12) 0.039(5) Uani 0.192(16) 1 d . . P A 2
H23B H -0.3188 0.3615 0.6474 0.047 Uiso 0.192(16) 1 calc R U P A 2
C22B C -0.171(3) 0.352(3) 0.5512(14) 0.048(6) Uani 0.192(16) 1 d . . P A 2
H22B H -0.1952 0.4302 0.5320 0.057 Uiso 0.192(16) 1 calc R U P A 2
C23A C -0.149(2) 0.3081(7) 0.6319(4) 0.113(5) Uani 0.808(16) 1 d . . P A 1
H23A H -0.1652 0.3615 0.6668 0.136 Uiso 0.808(16) 1 calc R U P A 1
C22A C -0.082(2) 0.3424(9) 0.5629(5) 0.133(6) Uani 0.808(16) 1 d . . P A 1
H22A H -0.0491 0.4182 0.5520 0.160 Uiso 0.808(16) 1 calc R U P A 1
C26B C -0.013(3) 0.158(2) 0.5431(14) 0.052(6) Uani 0.192(16) 1 d . U P A 2
H26B H 0.0679 0.1073 0.5185 0.062 Uiso 0.192(16) 1 calc R U P A 2
C25A C -0.1673(17) 0.1208(8) 0.5989(4) 0.087(3) Uani 0.808(16) 1 d . . P A 1
H25A H -0.1961 0.0441 0.6103 0.104 Uiso 0.808(16) 1 calc R U P A 1
C26A C -0.0979(16) 0.1571(6) 0.5284(3) 0.090(3) Uani 0.808(16) 1 d . . P A 1
H26A H -0.0771 0.1036 0.4936 0.108 Uiso 0.808(16) 1 calc R U P A 1
O5B O -0.392(3) 0.238(2) 0.7641(14) 0.061(6) Uiso 0.192(16) 1 d . . P A 2
O4B O -0.304(3) 0.0376(19) 0.7451(12) 0.064(6) Uiso 0.192(16) 1 d . . P A 2
O6B O -0.122(4) 0.147(2) 0.7759(18) 0.065(7) Uiso 0.192(16) 1 d . . P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N2 2.110(2) . ?
Fe1 N5 2.115(3) . ?
Fe1 N1 2.212(3) . ?
Fe1 N3 2.215(3) . ?
Fe1 N6 2.221(3) . ?
Fe1 N4 2.227(3) . ?
C1 N1 1.441(5) . ?
C1 C2 1.496(5) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 N2 1.341(4) . ?
C2 C3 1.381(5) . ?
C3 C4 1.371(5) . ?
C3 H3A 0.9300 . ?
C4 C5 1.384(5) . ?
C4 H4A 0.9300 . ?
C5 C6 1.375(4) . ?
C5 H5A 0.9300 . ?
C6 N2 1.336(4) . ?
C6 C7 1.505(4) . ?
C7 N3 1.460(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 N4 1.435(7) . ?
C8 C9 1.519(9) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 N5 1.307(7) . ?
C9 C10 1.407(8) . ?
C10 C11 1.382(13) . ?
C10 H10A 0.9300 . ?
C11 C12 1.337(14) . ?
C11 H11A 0.9300 . ?
C12 C13 1.384(8) . ?
C12 H12A 0.9300 . ?
C13 N5 1.350(6) . ?
C13 C14 1.465(8) . ?
C14 N6 1.439(6) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C20 1.356(6) . ?
C15 C16 1.368(5) . ?
C15 H15A 0.9300 . ?
C16 C17 1.390(5) . ?
C16 H16A 0.9300 . ?
C17 C18 1.363(5) . ?
C17 S1 1.778(3) . ?
C18 C19 1.398(5) . ?
C18 H18A 0.9300 . ?
C19 C20 1.371(6) . ?
C19 H19A 0.9300 . ?
C20 N7 1.468(5) . ?
C21 C22A 1.332(11) . ?
C21 C26A 1.349(9) . ?
C21 C26B 1.38(2) . ?
C21 C22B 1.42(2) . ?
C21 N8 1.456(5) . ?
C24 C25B 1.33(3) . ?
C24 C25A 1.338(9) . ?
C24 C23A 1.358(8) . ?
C24 C23B 1.40(3) . ?
C24 S2 1.769(3) . ?
N1 H1C 0.8900 . ?
N1 H1D 0.8900 . ?
N3 H3B 0.8900 . ?
N3 H3C 0.8900 . ?
N4 H4B 0.8900 . ?
N4 H4C 0.8900 . ?
N6 H6A 0.8900 . ?
N6 H6B 0.8900 . ?
N7 N8 1.193(5) . ?
O1 S1 1.440(3) . ?
O2 S1 1.445(3) . ?
O3 S1 1.439(3) . ?
O4A S2 1.441(5) . ?
O5A S2 1.447(5) . ?
O6A S2 1.435(7) . ?
S2 O4B 1.38(2) . ?
S2 O5B 1.40(2) . ?
S2 O6B 1.41(3) . ?
O1W H1WA 0.848(10) . ?
O1W H1WB 0.847(10) . ?
C27 C28 1.462(9) . ?
C27 H27C 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27A 0.9600 . ?
C28 O7 1.390(9) . ?
C28 H28B 0.9700 . ?
C28 H28A 0.9700 . ?
C29 O7 1.407(10) . ?
C29 C30 1.479(10) . ?
C29 H29B 0.9700 . ?
C29 H29A 0.9700 . ?
C30 H30C 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30A 0.9600 . ?
C25B C26B 1.38(4) . ?
C25B H25B 0.9300 . ?
C23B C22B 1.40(4) . ?
C23B H23B 0.9300 . ?
C22B H22B 0.9300 . ?
C23A C22A 1.370(10) . ?
C23A H23A 0.9300 . ?
C22A H22A 0.9300 . ?
C26B H26B 0.9300 . ?
C25A C26A 1.404(10) . ?
C25A H25A 0.9300 . ?
C26A H26A 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Fe1 N5 177.52(13) . . ?
N2 Fe1 N1 75.74(10) . . ?
N5 Fe1 N1 105.10(11) . . ?
N2 Fe1 N3 75.71(9) . . ?
N5 Fe1 N3 103.57(11) . . ?
N1 Fe1 N3 151.24(11) . . ?
N2 Fe1 N6 106.39(13) . . ?
N5 Fe1 N6 75.96(16) . . ?
N1 Fe1 N6 92.80(14) . . ?
N3 Fe1 N6 91.86(12) . . ?
N2 Fe1 N4 101.14(12) . . ?
N5 Fe1 N4 76.49(15) . . ?
N1 Fe1 N4 95.96(13) . . ?
N3 Fe1 N4 92.89(12) . . ?
N6 Fe1 N4 152.39(16) . . ?
N1 C1 C2 113.2(3) . . ?
N1 C1 H1A 108.9 . . ?
C2 C1 H1A 108.9 . . ?
N1 C1 H1B 108.9 . . ?
C2 C1 H1B 108.9 . . ?
H1A C1 H1B 107.8 . . ?
N2 C2 C3 120.9(3) . . ?
N2 C2 C1 116.0(3) . . ?
C3 C2 C1 123.1(3) . . ?
C4 C3 C2 119.0(3) . . ?
C4 C3 H3A 120.5 . . ?
C2 C3 H3A 120.5 . . ?
C3 C4 C5 119.7(3) . . ?
C3 C4 H4A 120.2 . . ?
C5 C4 H4A 120.2 . . ?
C6 C5 C4 118.8(3) . . ?
C6 C5 H5A 120.6 . . ?
C4 C5 H5A 120.6 . . ?
N2 C6 C5 121.3(3) . . ?
N2 C6 C7 114.6(3) . . ?
C5 C6 C7 124.1(3) . . ?
N3 C7 C6 110.8(2) . . ?
N3 C7 H7A 109.5 . . ?
C6 C7 H7A 109.5 . . ?
N3 C7 H7B 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 108.1 . . ?
N4 C8 C9 113.3(4) . . ?
N4 C8 H8A 108.9 . . ?
C9 C8 H8A 108.9 . . ?
N4 C8 H8B 108.9 . . ?
C9 C8 H8B 108.9 . . ?
H8A C8 H8B 107.7 . . ?
N5 C9 C10 121.3(7) . . ?
N5 C9 C8 117.0(4) . . ?
C10 C9 C8 121.7(6) . . ?
C11 C10 C9 116.6(8) . . ?
C11 C10 H10A 121.7 . . ?
C9 C10 H10A 121.7 . . ?
C12 C11 C10 121.7(7) . . ?
C12 C11 H11A 119.2 . . ?
C10 C11 H11A 119.2 . . ?
C11 C12 C13 119.4(8) . . ?
C11 C12 H12A 120.3 . . ?
C13 C12 H12A 120.3 . . ?
N5 C13 C12 119.6(7) . . ?
N5 C13 C14 117.7(4) . . ?
C12 C13 C14 122.8(6) . . ?
N6 C14 C13 113.2(4) . . ?
N6 C14 H14A 108.9 . . ?
C13 C14 H14A 108.9 . . ?
N6 C14 H14B 108.9 . . ?
C13 C14 H14B 108.9 . . ?
H14A C14 H14B 107.7 . . ?
C20 C15 C16 119.6(4) . . ?
C20 C15 H15A 120.2 . . ?
C16 C15 H15A 120.2 . . ?
C15 C16 C17 120.4(3) . . ?
C15 C16 H16A 119.8 . . ?
C17 C16 H16A 119.8 . . ?
C18 C17 C16 120.4(3) . . ?
C18 C17 S1 121.3(3) . . ?
C16 C17 S1 118.3(2) . . ?
C17 C18 C19 118.4(4) . . ?
C17 C18 H18A 120.8 . . ?
C19 C18 H18A 120.8 . . ?
C20 C19 C18 120.4(4) . . ?
C20 C19 H19A 119.8 . . ?
C18 C19 H19A 119.8 . . ?
C15 C20 C19 120.7(3) . . ?
C15 C20 N7 113.9(4) . . ?
C19 C20 N7 125.4(4) . . ?
C22A C21 C26A 118.9(5) . . ?
C26B C21 C22B 120.4(16) . . ?
C22A C21 N8 114.9(5) . . ?
C26A C21 N8 125.9(4) . . ?
C26B C21 N8 123.5(11) . . ?
C22B C21 N8 115.2(12) . . ?
C25A C24 C23A 119.0(5) . . ?
C25B C24 C23B 121.4(15) . . ?
C25B C24 S2 119.2(12) . . ?
C25A C24 S2 121.9(4) . . ?
C23A C24 S2 118.8(4) . . ?
C23B C24 S2 119.2(9) . . ?
C1 N1 Fe1 113.9(2) . . ?
C1 N1 H1C 108.8 . . ?
Fe1 N1 H1C 108.8 . . ?
C1 N1 H1D 108.8 . . ?
Fe1 N1 H1D 108.8 . . ?
H1C N1 H1D 107.7 . . ?
C6 N2 C2 120.3(2) . . ?
C6 N2 Fe1 119.64(18) . . ?
C2 N2 Fe1 119.8(2) . . ?
C7 N3 Fe1 110.61(18) . . ?
C7 N3 H3B 109.5 . . ?
Fe1 N3 H3B 109.5 . . ?
C7 N3 H3C 109.5 . . ?
Fe1 N3 H3C 109.5 . . ?
H3B N3 H3C 108.1 . . ?
C8 N4 Fe1 113.1(4) . . ?
C8 N4 H4B 109.0 . . ?
Fe1 N4 H4B 109.0 . . ?
C8 N4 H4C 109.0 . . ?
Fe1 N4 H4C 109.0 . . ?
H4B N4 H4C 107.8 . . ?
C9 N5 C13 121.4(4) . . ?
C9 N5 Fe1 119.7(4) . . ?
C13 N5 Fe1 118.6(3) . . ?
C14 N6 Fe1 114.0(3) . . ?
C14 N6 H6A 108.8 . . ?
Fe1 N6 H6A 108.8 . . ?
C14 N6 H6B 108.8 . . ?
Fe1 N6 H6B 108.8 . . ?
H6A N6 H6B 107.6 . . ?
N8 N7 C20 112.8(4) . . ?
N7 N8 C21 111.7(4) . . ?
O3 S1 O1 112.83(16) . . ?
O3 S1 O2 112.43(17) . . ?
O1 S1 O2 113.80(17) . . ?
O3 S1 C17 105.23(15) . . ?
O1 S1 C17 106.11(15) . . ?
O2 S1 C17 105.56(15) . . ?
O4B S2 O5B 116.0(12) . . ?
O4B S2 O6B 107.3(13) . . ?
O5B S2 O6B 113.9(14) . . ?
O6A S2 O4A 113.8(4) . . ?
O6A S2 O5A 111.8(4) . . ?
O4A S2 O5A 113.6(4) . . ?
O4B S2 C24 108.1(9) . . ?
O5B S2 C24 107.0(10) . . ?
O6B S2 C24 103.7(13) . . ?
O6A S2 C24 105.4(3) . . ?
O4A S2 C24 104.8(2) . . ?
O5A S2 C24 106.5(2) . . ?
H1WA O1W H1WB 107(2) . . ?
C28 C27 H27C 109.5 . . ?
C28 C27 H27B 109.5 . . ?
H27C C27 H27B 109.5 . . ?
C28 C27 H27A 109.5 . . ?
H27C C27 H27A 109.5 . . ?
H27B C27 H27A 109.5 . . ?
O7 C28 C27 125.1(13) . . ?
O7 C28 H28B 106.1 . . ?
C27 C28 H28B 106.1 . . ?
O7 C28 H28A 106.1 . . ?
C27 C28 H28A 106.1 . . ?
H28B C28 H28A 106.3 . . ?
O7 C29 C30 122.4(13) . . ?
O7 C29 H29B 106.7 . . ?
C30 C29 H29B 106.7 . . ?
O7 C29 H29A 106.7 . . ?
C30 C29 H29A 106.7 . . ?
H29B C29 H29A 106.6 . . ?
C28 O7 C29 132.8(14) . . ?
C29 C30 H30C 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30C C30 H30B 109.5 . . ?
C29 C30 H30A 109.5 . . ?
H30C C30 H30A 109.5 . . ?
H30B C30 H30A 109.5 . . ?
C24 C25B C26B 121(2) . . ?
C24 C25B H25B 119.5 . . ?
C26B C25B H25B 119.5 . . ?
C24 C23B C22B 119.7(17) . . ?
C24 C23B H23B 120.2 . . ?
C22B C23B H23B 120.2 . . ?
C23B C22B C21 117(2) . . ?
C23B C22B H22B 121.3 . . ?
C21 C22B H22B 121.3 . . ?
C24 C23A C22A 120.3(7) . . ?
C24 C23A H23A 119.8 . . ?
C22A C23A H23A 119.8 . . ?
C21 C22A C23A 121.4(8) . . ?
C21 C22A H22A 119.3 . . ?
C23A C22A H22A 119.3 . . ?
C25B C26B C21 120(2) . . ?
C25B C26B H26B 120.1 . . ?
C21 C26B H26B 120.1 . . ?
C24 C25A C26A 120.0(7) . . ?
C24 C25A H25A 120.0 . . ?
C26A C25A H25A 120.0 . . ?
C21 C26A C25A 120.1(6) . . ?
C21 C26A H26A 119.9 . . ?
C25A C26A H26A 119.9 . . ?

_refine_diff_density_max         0.841
_refine_diff_density_min         -0.470
_refine_diff_density_rms         0.069


# start Validation Reply Form
_vrf_PLAT260_3-298K              
;
PROBLEM: Large Average Ueq of Residue Including        O7      0.457
RESPONSE:This alert generated because there is a large amount of 
disorder in Et2O molcules at room temperaure.
;
#####END
####################################################################### 
# 
# 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_2-298K
_database_code_depnum_ccdc_archive 'CCDC 1899818'
loop_
_audit_author_name
_audit_author_address
'Fu-Xing Shen'
;Nanjing University
China
;
_audit_update_record             
;
2019-04-24 deposited with the CCDC.	2019-05-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52 H77.39 Fe2 N12 O20.70 S4'
_chemical_formula_weight         1441.78

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

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   15.888(5)
_cell_length_b                   12.054(4)
_cell_length_c                   17.256(5)
_cell_angle_alpha                90
_cell_angle_beta                 94.843(5)
_cell_angle_gamma                90
_cell_volume                     3292.9(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    5560
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      25.41

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_F_000             1510
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.648
_shelx_estimated_absorpt_T_min   0.881
_shelx_estimated_absorpt_T_max   0.892
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.878
_exptl_absorpt_correction_T_max  0.890
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-DUO CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18761
_diffrn_reflns_av_unetI/netI     0.0334
_diffrn_reflns_av_R_equivalents  0.0301
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.673
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6128
_reflns_number_gt                4753
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    Diamond
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0741P)²+0.4246P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6128
_refine_ls_number_parameters     490
_refine_ls_number_restraints     73
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0394
_refine_ls_wR_factor_ref         0.1231
_refine_ls_wR_factor_gt          0.1106
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.44899(2) 0.06797(3) 0.74900(2) 0.04405(13) Uani 1 1 d . . . . .
C1 C 0.4668(2) 0.2254(3) 0.89146(18) 0.0684(8) Uani 1 1 d . . . . .
H1A H 0.423954 0.282738 0.890602 0.082 Uiso 1 1 calc R U . . .
H1B H 0.513181 0.247476 0.928430 0.082 Uiso 1 1 calc R U . . .
C2 C 0.43048(16) 0.1187(2) 0.91764(15) 0.0520(6) Uani 1 1 d . . . . .
C3 C 0.41201(19) 0.1011(3) 0.99316(17) 0.0684(8) Uani 1 1 d . . . . .
H3A H 0.424438 0.155080 1.030933 0.082 Uiso 1 1 calc R U . . .
C4 C 0.3754(2) 0.0039(4) 1.0118(2) 0.0781(10) Uani 1 1 d . . . . .
H4A H 0.361762 -0.008360 1.062505 0.094 Uiso 1 1 calc R U . . .
C5 C 0.35836(19) -0.0762(3) 0.9563(2) 0.0741(10) Uani 1 1 d . . . . .
H5A H 0.333813 -0.143125 0.968975 0.089 Uiso 1 1 calc R U . . .
C6 C 0.37848(17) -0.0557(2) 0.88055(18) 0.0602(7) Uani 1 1 d . . . . .
C7 C 0.3632(3) -0.1367(3) 0.8156(2) 0.0965(12) Uani 1 1 d . . . . .
H7A H 0.394649 -0.203981 0.829011 0.116 Uiso 1 1 calc R U . . .
H7B H 0.303670 -0.155787 0.810419 0.116 Uiso 1 1 calc R U . . .
C8 C 0.34112(18) 0.1606(3) 0.60662(18) 0.0676(8) Uani 1 1 d . . . . .
H8A H 0.318292 0.230555 0.586668 0.081 Uiso 1 1 calc R U . . .
H8B H 0.305747 0.101497 0.583766 0.081 Uiso 1 1 calc R U . . .
C9 C 0.42911(17) 0.1467(2) 0.58291(14) 0.0511(6) Uani 1 1 d . . . . .
C10 C 0.4526(2) 0.1771(3) 0.51104(16) 0.0667(8) Uani 1 1 d . . . . .
H10A H 0.414364 0.212468 0.475443 0.080 Uiso 1 1 calc R U . . .
C11 C 0.5325(2) 0.1549(3) 0.49259(16) 0.0731(9) Uani 1 1 d . . . . .
H11A H 0.548839 0.174019 0.443842 0.088 Uiso 1 1 calc R U . . .
C12 C 0.5893(2) 0.1040(3) 0.54627(17) 0.0648(8) Uani 1 1 d . . . . .
H12A H 0.644112 0.088356 0.534387 0.078 Uiso 1 1 calc R U . . .
C13 C 0.56273(16) 0.0769(2) 0.61794(15) 0.0482(6) Uani 1 1 d . . . . .
C14 C 0.62016(17) 0.0223(3) 0.68049(17) 0.0646(8) Uani 1 1 d . . . . .
H14A H 0.643111 -0.044860 0.659585 0.078 Uiso 1 1 calc R U . . .
H14B H 0.667062 0.071726 0.694967 0.078 Uiso 1 1 calc R U . . .
C15 C 0.30284(15) 0.6619(2) 0.53847(14) 0.0468(6) Uani 1 1 d . . . . .
H15A H 0.273336 0.726914 0.525572 0.056 Uiso 1 1 calc R U . . .
C16 C 0.31907(16) 0.6341(2) 0.61567(14) 0.0460(6) Uani 1 1 d . . . . .
H16A H 0.300096 0.679432 0.654191 0.055 Uiso 1 1 calc R U . . .
C17 C 0.36387(15) 0.5382(2) 0.63564(13) 0.0440(5) Uani 1 1 d . . . . .
C18 C 0.39132(18) 0.4711(2) 0.57775(15) 0.0570(7) Uani 1 1 d . . . . .
H18A H 0.421898 0.407065 0.590827 0.068 Uiso 1 1 calc R U . . .
C19 C 0.37329(18) 0.4994(2) 0.50047(15) 0.0562(7) Uani 1 1 d . . . . .
H19A H 0.390998 0.452989 0.461977 0.067 Uiso 1 1 calc R U . . .
C20 C 0.32934(15) 0.5956(2) 0.47925(13) 0.0431(5) Uani 1 1 d . . . . .
C21 C 0.31032(15) 0.6275(2) 0.39607(13) 0.0447(6) Uani 1 1 d . . . . .
C22 C 0.24735(16) 0.7043(2) 0.37473(14) 0.0526(6) Uani 1 1 d . . . . .
H22A H 0.215531 0.733679 0.412637 0.063 Uiso 1 1 calc R U . . .
C23 C 0.23091(16) 0.7381(2) 0.29797(15) 0.0557(7) Uani 1 1 d . . . . .
H23A H 0.188643 0.789784 0.284883 0.067 Uiso 1 1 calc R U . . .
C24 C 0.27756(15) 0.6945(2) 0.24117(14) 0.0481(6) Uani 1 1 d . . . . .
C25 C 0.33877(18) 0.6168(2) 0.26100(15) 0.0571(7) Uani 1 1 d . . . . .
H25A H 0.369209 0.585881 0.222644 0.068 Uiso 1 1 calc R U . . .
C26 C 0.35554(18) 0.5841(2) 0.33770(15) 0.0548(7) Uani 1 1 d . . . . .
H26A H 0.397796 0.532181 0.350298 0.066 Uiso 1 1 calc R U . . .
N1 N 0.49746(13) 0.21589(19) 0.81411(13) 0.0546(5) Uani 1 1 d . . . . .
H1C H 0.553643 0.213274 0.819043 0.066 Uiso 1 1 calc R U . . .
H1D H 0.482287 0.276324 0.786771 0.066 Uiso 1 1 calc R U . . .
N2 N 0.41434(13) 0.04076(18) 0.86300(12) 0.0485(5) Uani 1 1 d . . . . .
N3 N 0.38691(15) -0.0969(2) 0.74124(15) 0.0652(6) Uani 1 1 d . . . . .
H3B H 0.340880 -0.092674 0.708188 0.078 Uiso 1 1 calc R U . . .
H3C H 0.421864 -0.145567 0.722187 0.078 Uiso 1 1 calc R U . . .
N4 N 0.57897(14) -0.0056(2) 0.74945(13) 0.0581(6) Uani 1 1 d . . . . .
H4B H 0.610434 0.018627 0.791137 0.070 Uiso 1 1 calc R U . . .
H4C H 0.575254 -0.079069 0.753053 0.070 Uiso 1 1 calc R U . . .
N5 N 0.48439(12) 0.09840(17) 0.63589(11) 0.0430(4) Uani 1 1 d . . . . .
N6 N 0.33872(13) 0.1584(2) 0.69126(14) 0.0588(6) Uani 1 1 d . . . . .
H6A H 0.291258 0.125592 0.703070 0.071 Uiso 1 1 calc R U . . .
H6B H 0.338465 0.227608 0.709153 0.071 Uiso 1 1 calc R U . . .
O1 O 0.2819(2) 0.6580(3) 0.09443(13) 0.1189(11) Uani 1 1 d . . . . .
O2 O 0.31808(14) 0.8392(2) 0.14338(12) 0.0904(8) Uani 1 1 d . . . . .
O3 O 0.17524(13) 0.7803(2) 0.13307(12) 0.0872(8) Uani 1 1 d . . . . .
O4 O 0.4786(4) 0.5380(11) 0.7532(4) 0.065(2) Uani 0.600(19) 1 d . U P A 1
O5 O 0.3349(6) 0.5677(11) 0.7788(4) 0.059(3) Uani 0.600(19) 1 d . U P A 1
O6 O 0.3777(10) 0.3901(7) 0.7431(5) 0.078(3) Uani 0.600(19) 1 d . U P A 1
S1 S 0.26181(4) 0.74679(7) 0.14489(4) 0.0564(2) Uani 1 1 d . . . . .
S2 S 0.38748(5) 0.50348(6) 0.73446(4) 0.05296(19) Uani 1 1 d . . . . .
O1W O 0.52586(14) 0.7484(2) 0.70056(16) 0.0900(7) Uani 1 1 d . . . . .
H1WA H 0.542818 0.739026 0.655252 0.108 Uiso 1 1 d R U . . .
H1WB H 0.528178 0.685666 0.724230 0.108 Uiso 1 1 d R U . . .
O2W O 0.23439(17) 0.8997(2) 0.60944(18) 0.1103(9) Uani 1 1 d . . . . .
H2WA H 0.247915 0.919764 0.564575 0.132 Uiso 1 1 d R U . . .
H2WB H 0.195105 0.941974 0.623805 0.165 Uiso 1 1 d R U . . .
O4W O 0.3937(5) 0.6476(7) 0.9450(4) 0.099(2) Uani 0.3484 1 d . U P . .
H4WA H 0.391997 0.619678 0.899649 0.119 Uiso 0.3484 1 d R U P . .
H4WB H 0.344796 0.670798 0.953600 0.148 Uiso 0.3484 1 d R U P . .
O5WA O 0.3726(5) 0.5288(8) 1.0123(4) 0.147(3) Uani 0.5 1 d . U P B 1
H5WD H 0.341351 0.568136 1.039130 0.176 Uiso 0.5 1 d R U P B 1
H5WC H 0.407921 0.493206 1.042929 0.220 Uiso 0.5 1 d R U P B 1
O3WA O 0.4915(5) 0.6134(8) 0.9218(4) 0.133(3) Uani 0.5 1 d . U P C 1
H3WD H 0.486086 0.590863 0.874919 0.159 Uiso 0.5 1 d R U P C 1
H3WA H 0.542436 0.632363 0.933680 0.199 Uiso 0.5 1 d R U P C 1
O5WB O 0.3213(5) 0.4447(7) 1.0333(4) 0.137(2) Uani 0.5 1 d . U P D 2
H5WH H 0.308631 0.506589 1.051843 0.164 Uiso 0.5 1 d R U P D 2
H5WF H 0.367351 0.421079 1.056543 0.205 Uiso 0.5 1 d R U P D 2
O3WB O 0.5473(6) 0.6413(9) 0.8996(5) 0.156(3) Uani 0.5 1 d . U P E 2
H3WH H 0.526559 0.610761 0.857814 0.187 Uiso 0.5 1 d R U P E 2
H3WF H 0.522999 0.703161 0.905434 0.233 Uiso 0.5 1 d R U P E 2
O6B O 0.3280(14) 0.3962(14) 0.7459(8) 0.061(4) Uani 0.205(14) 1 d . U P A 2
O5B O 0.3560(19) 0.5994(18) 0.7838(16) 0.068(7) Uani 0.205(14) 1 d . . P A 2
O4B O 0.4659(12) 0.476(3) 0.7493(10) 0.078(5) Uani 0.205(14) 1 d . U P A 2
O6A O 0.4184(17) 0.3870(18) 0.7313(11) 0.054(5) Uani 0.196(16) 1 d . . P A 3
O5A O 0.3076(13) 0.516(2) 0.7675(11) 0.066(5) Uani 0.196(16) 1 d . U P A 3
O4A O 0.4529(18) 0.5723(19) 0.7606(12) 0.068(6) Uani 0.196(16) 1 d . U P A 3


_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 N5 2.108(2) . ?
Fe1 N2 2.113(2) . ?
Fe1 N1 2.211(2) . ?
Fe1 N3 2.217(2) . ?
Fe1 N6 2.226(2) . ?
Fe1 N4 2.247(2) . ?
C1 N1 1.463(4) . ?
C1 C2 1.494(4) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 N2 1.341(3) . ?
C2 C3 1.376(4) . ?
C3 C4 1.360(5) . ?
C3 H3A 0.9300 . ?
C4 C5 1.371(5) . ?
C4 H4A 0.9300 . ?
C5 C6 1.394(4) . ?
C5 H5A 0.9300 . ?
C6 N2 1.341(3) . ?
C6 C7 1.490(5) . ?
C7 N3 1.450(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 N6 1.465(4) . ?
C8 C9 1.499(4) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 N5 1.346(3) . ?
C9 C10 1.375(4) . ?
C10 C11 1.361(5) . ?
C10 H10A 0.9300 . ?
C11 C12 1.382(5) . ?
C11 H11A 0.9300 . ?
C12 C13 1.380(4) . ?
C12 H12A 0.9300 . ?
C13 N5 1.333(3) . ?
C13 C14 1.505(4) . ?
C14 N4 1.445(3) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.377(3) . ?
C15 C20 1.391(3) . ?
C15 H15A 0.9300 . ?
C16 C17 1.386(3) . ?
C16 H16A 0.9300 . ?
C17 C18 1.384(4) . ?
C17 S2 1.765(2) . ?
C18 C19 1.383(4) . ?
C18 H18A 0.9300 . ?
C19 C20 1.386(4) . ?
C19 H19A 0.9300 . ?
C20 C21 1.492(3) . ?
C21 C26 1.388(4) . ?
C21 C22 1.389(4) . ?
C22 C23 1.389(3) . ?
C22 H22A 0.9300 . ?
C23 C24 1.381(4) . ?
C23 H23A 0.9300 . ?
C24 C25 1.373(4) . ?
C24 S1 1.775(2) . ?
C25 C26 1.385(3) . ?
C25 H25A 0.9300 . ?
C26 H26A 0.9300 . ?
N1 H1C 0.8900 . ?
N1 H1D 0.8900 . ?
N3 H3B 0.8900 . ?
N3 H3C 0.8900 . ?
N4 H4B 0.8900 . ?
N4 H4C 0.8900 . ?
N6 H6A 0.8900 . ?
N6 H6B 0.8900 . ?
O1 S1 1.432(3) . ?
O2 S1 1.430(2) . ?
O3 S1 1.432(2) . ?
O4 S2 1.515(8) . ?
O5 S2 1.411(7) . ?
O6 S2 1.385(7) . ?
S2 O4A 1.376(18) . ?
S2 O4B 1.295(16) . ?
S2 O6B 1.624(17) . ?
S2 O5A 1.443(16) . ?
S2 O6A 1.490(19) . ?
S2 O5B 1.54(2) . ?
O1W H1WA 0.8557 . ?
O1W H1WB 0.8586 . ?
O2W H2WA 0.8558 . ?
O2W H2WB 0.8586 . ?
O4W H4WA 0.8499 . ?
O4W H4WB 0.8501 . ?
O5WA H5WD 0.8504 . ?
O5WA H5WC 0.8531 . ?
O3WA H3WD 0.8500 . ?
O3WA H3WA 0.8499 . ?
O5WB H5WH 0.8422 . ?
O5WB H5WF 0.8531 . ?
O3WB H3WH 0.8501 . ?
O3WB H3WF 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
N5 Fe1 N2 178.84(8) . . ?
N5 Fe1 N1 102.79(8) . . ?
N2 Fe1 N1 76.05(8) . . ?
N5 Fe1 N3 104.60(9) . . ?
N2 Fe1 N3 76.56(9) . . ?
N1 Fe1 N3 152.55(9) . . ?
N5 Fe1 N6 76.23(8) . . ?
N2 Fe1 N6 103.63(8) . . ?
N1 Fe1 N6 93.43(9) . . ?
N3 Fe1 N6 94.72(9) . . ?
N5 Fe1 N4 75.81(8) . . ?
N2 Fe1 N4 104.31(8) . . ?
N1 Fe1 N4 92.06(9) . . ?
N3 Fe1 N4 92.90(10) . . ?
N6 Fe1 N4 152.03(8) . . ?
N1 C1 C2 112.0(2) . . ?
N1 C1 H1A 109.2 . . ?
C2 C1 H1A 109.2 . . ?
N1 C1 H1B 109.2 . . ?
C2 C1 H1B 109.2 . . ?
H1A C1 H1B 107.9 . . ?
N2 C2 C3 121.0(3) . . ?
N2 C2 C1 116.5(2) . . ?
C3 C2 C1 122.5(3) . . ?
C4 C3 C2 119.2(3) . . ?
C4 C3 H3A 120.4 . . ?
C2 C3 H3A 120.4 . . ?
C3 C4 C5 120.3(3) . . ?
C3 C4 H4A 119.9 . . ?
C5 C4 H4A 119.9 . . ?
C4 C5 C6 118.9(3) . . ?
C4 C5 H5A 120.5 . . ?
C6 C5 H5A 120.5 . . ?
N2 C6 C5 120.1(3) . . ?
N2 C6 C7 116.3(3) . . ?
C5 C6 C7 123.6(3) . . ?
N3 C7 C6 114.2(3) . . ?
N3 C7 H7A 108.7 . . ?
C6 C7 H7A 108.7 . . ?
N3 C7 H7B 108.7 . . ?
C6 C7 H7B 108.7 . . ?
H7A C7 H7B 107.6 . . ?
N6 C8 C9 111.9(2) . . ?
N6 C8 H8A 109.2 . . ?
C9 C8 H8A 109.2 . . ?
N6 C8 H8B 109.2 . . ?
C9 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
N5 C9 C10 121.1(3) . . ?
N5 C9 C8 115.7(2) . . ?
C10 C9 C8 123.2(2) . . ?
C11 C10 C9 119.2(3) . . ?
C11 C10 H10A 120.4 . . ?
C9 C10 H10A 120.4 . . ?
C10 C11 C12 120.0(3) . . ?
C10 C11 H11A 120.0 . . ?
C12 C11 H11A 120.0 . . ?
C11 C12 C13 118.3(3) . . ?
C11 C12 H12A 120.9 . . ?
C13 C12 H12A 120.9 . . ?
N5 C13 C12 121.7(3) . . ?
N5 C13 C14 116.1(2) . . ?
C12 C13 C14 122.2(2) . . ?
N4 C14 C13 113.8(2) . . ?
N4 C14 H14A 108.8 . . ?
C13 C14 H14A 108.8 . . ?
N4 C14 H14B 108.8 . . ?
C13 C14 H14B 108.8 . . ?
H14A C14 H14B 107.7 . . ?
C16 C15 C20 121.8(2) . . ?
C16 C15 H15A 119.1 . . ?
C20 C15 H15A 119.1 . . ?
C15 C16 C17 119.6(2) . . ?
C15 C16 H16A 120.2 . . ?
C17 C16 H16A 120.2 . . ?
C16 C17 C18 119.6(2) . . ?
C16 C17 S2 120.05(19) . . ?
C18 C17 S2 120.31(19) . . ?
C17 C18 C19 120.0(2) . . ?
C17 C18 H18A 120.0 . . ?
C19 C18 H18A 120.0 . . ?
C18 C19 C20 121.3(2) . . ?
C18 C19 H19A 119.4 . . ?
C20 C19 H19A 119.4 . . ?
C19 C20 C15 117.6(2) . . ?
C19 C20 C21 121.8(2) . . ?
C15 C20 C21 120.6(2) . . ?
C26 C21 C22 117.6(2) . . ?
C26 C21 C20 121.7(2) . . ?
C22 C21 C20 120.7(2) . . ?
C21 C22 C23 121.4(2) . . ?
C21 C22 H22A 119.3 . . ?
C23 C22 H22A 119.3 . . ?
C24 C23 C22 119.8(2) . . ?
C24 C23 H23A 120.1 . . ?
C22 C23 H23A 120.1 . . ?
C25 C24 C23 119.6(2) . . ?
C25 C24 S1 121.1(2) . . ?
C23 C24 S1 119.2(2) . . ?
C24 C25 C26 120.5(3) . . ?
C24 C25 H25A 119.7 . . ?
C26 C25 H25A 119.7 . . ?
C21 C26 C25 121.1(3) . . ?
C21 C26 H26A 119.5 . . ?
C25 C26 H26A 119.5 . . ?
C1 N1 Fe1 113.46(17) . . ?
C1 N1 H1C 108.9 . . ?
Fe1 N1 H1C 108.9 . . ?
C1 N1 H1D 108.9 . . ?
Fe1 N1 H1D 108.9 . . ?
H1C N1 H1D 107.7 . . ?
C6 N2 C2 120.6(2) . . ?
C6 N2 Fe1 119.61(19) . . ?
C2 N2 Fe1 119.77(18) . . ?
C7 N3 Fe1 113.0(2) . . ?
C7 N3 H3B 109.0 . . ?
Fe1 N3 H3B 109.0 . . ?
C7 N3 H3C 109.0 . . ?
Fe1 N3 H3C 109.0 . . ?
H3B N3 H3C 107.8 . . ?
C14 N4 Fe1 112.66(16) . . ?
C14 N4 H4B 109.1 . . ?
Fe1 N4 H4B 109.1 . . ?
C14 N4 H4C 109.1 . . ?
Fe1 N4 H4C 109.1 . . ?
H4B N4 H4C 107.8 . . ?
C13 N5 C9 119.7(2) . . ?
C13 N5 Fe1 120.57(16) . . ?
C9 N5 Fe1 119.62(17) . . ?
C8 N6 Fe1 111.68(17) . . ?
C8 N6 H6A 109.3 . . ?
Fe1 N6 H6A 109.3 . . ?
C8 N6 H6B 109.3 . . ?
Fe1 N6 H6B 109.3 . . ?
H6A N6 H6B 107.9 . . ?
O2 S1 O1 113.54(18) . . ?
O2 S1 O3 111.86(16) . . ?
O1 S1 O3 112.62(18) . . ?
O2 S1 C24 104.74(11) . . ?
O1 S1 C24 106.44(14) . . ?
O3 S1 C24 106.94(12) . . ?
O5 S2 O6 114.0(5) . . ?
O4B S2 O6B 109.2(11) . . ?
O4A S2 O5A 118.1(10) . . ?
O4A S2 O6A 109.8(11) . . ?
O5A S2 O6A 114.8(9) . . ?
O5 S2 O4 109.4(4) . . ?
O6 S2 O4 111.2(4) . . ?
O4B S2 O5B 115.9(14) . . ?
O6B S2 O5B 108.1(10) . . ?
O5 S2 C17 107.9(3) . . ?
O4A S2 C17 105.5(8) . . ?
O4B S2 C17 112.0(7) . . ?
O6 S2 C17 108.7(3) . . ?
O6B S2 C17 103.2(6) . . ?
O5A S2 C17 103.5(7) . . ?
O6A S2 C17 103.4(7) . . ?
O4 S2 C17 105.2(3) . . ?
O5B S2 C17 107.7(11) . . ?
H1WA O1W H1WB 108.3 . . ?
H2WA O2W H2WB 109.7 . . ?
H4WA O4W H4WB 109.5 . . ?
H5WD O5WA H5WC 109.1 . . ?
H3WD O3WA H3WA 109.5 . . ?
H5WH O5WB H5WF 109.9 . . ?
H3WH O3WB H3WF 109.5 . . ?

_refine_diff_density_max         0.295
_refine_diff_density_min         -0.289
_refine_diff_density_rms         0.047

####################################################################### 
# 
# 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_4-123K
_database_code_depnum_ccdc_archive 'CCDC 1899821'
loop_
_audit_author_name
_audit_author_address
'Fu-Xing Shen'
;Nanjing University
China
;
_audit_update_record             
;
2019-04-24 deposited with the CCDC.	2019-05-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H33 Fe N9 O10 S2'
_chemical_formula_weight         799.62

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.2373(7)
_cell_length_b                   10.3544(7)
_cell_length_c                   16.2287(11)
_cell_angle_alpha                103.854(2)
_cell_angle_beta                 92.541(2)
_cell_angle_gamma                93.254(2)
_cell_volume                     1664.5(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    8196
_cell_measurement_theta_min      2.59
_cell_measurement_theta_max      27.46

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_F_000             828
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.250
_exptl_absorpt_coefficient_mu    0.651
_shelx_estimated_absorpt_T_min   0.839
_shelx_estimated_absorpt_T_max   0.854
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.833
_exptl_absorpt_correction_T_max  0.850
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-DUO CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13419
_diffrn_reflns_av_unetI/netI     0.0829
_diffrn_reflns_av_R_equivalents  0.0584
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.314
_diffrn_reflns_theta_max         27.472
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             7538
_reflns_number_gt                6299
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    Diamond
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0700P)²+1.8793P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7538
_refine_ls_number_parameters     470
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0704
_refine_ls_R_factor_gt           0.0603
_refine_ls_wR_factor_ref         0.1678
_refine_ls_wR_factor_gt          0.1594
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.097
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.37843(4) 0.68817(4) 0.24666(2) 0.02101(13) Uani 1 1 d . . . . .
C1 C 0.5093(3) 0.5195(3) 0.3436(2) 0.0299(6) Uani 1 1 d . . . . .
H1A H 0.594423 0.488315 0.359224 0.036 Uiso 1 1 calc R U . . .
H1B H 0.439717 0.449683 0.344770 0.036 Uiso 1 1 calc R U . . .
C2 C 0.4837(3) 0.6474(3) 0.40635(19) 0.0281(6) Uani 1 1 d . . . . .
C3 C 0.5205(4) 0.6784(4) 0.4923(2) 0.0399(8) Uani 1 1 d . . . . .
H3A H 0.573716 0.622473 0.515866 0.048 Uiso 1 1 calc R U . . .
C4 C 0.4766(4) 0.7947(4) 0.5431(2) 0.0514(11) Uani 1 1 d . . . . .
H4A H 0.499444 0.818314 0.602456 0.062 Uiso 1 1 calc R U . . .
C5 C 0.4010(4) 0.8751(4) 0.5080(3) 0.0512(11) Uani 1 1 d . . . . .
H5A H 0.370124 0.953573 0.542628 0.061 Uiso 1 1 calc R U . . .
C6 C 0.3702(3) 0.8398(3) 0.4210(2) 0.0399(8) Uani 1 1 d . . . . .
C7 C 0.2882(5) 0.9166(4) 0.3726(4) 0.0689(14) Uani 1 1 d . . . . .
H7A H 0.202669 0.929148 0.398592 0.083 Uiso 1 1 calc R U . . .
H7B H 0.332599 1.005996 0.378184 0.083 Uiso 1 1 calc R U . . .
C8 C 0.5646(3) 0.7565(3) 0.1269(2) 0.0317(7) Uani 1 1 d . . . . .
H8A H 0.636574 0.696715 0.127430 0.038 Uiso 1 1 calc R U . . .
H8B H 0.595781 0.829341 0.101200 0.038 Uiso 1 1 calc R U . . .
C9 C 0.4475(3) 0.6794(3) 0.07455(19) 0.0274(6) Uani 1 1 d . . . . .
C10 C 0.4367(4) 0.6443(3) -0.0136(2) 0.0350(7) Uani 1 1 d . . . . .
H10A H 0.504549 0.669660 -0.045838 0.042 Uiso 1 1 calc R U . . .
C11 C 0.3245(4) 0.5714(3) -0.0534(2) 0.0392(8) Uani 1 1 d . . . . .
H11A H 0.313746 0.548240 -0.113669 0.047 Uiso 1 1 calc R U . . .
C12 C 0.2275(4) 0.5317(3) -0.0059(2) 0.0373(7) Uani 1 1 d . . . . .
H12A H 0.150657 0.480569 -0.033006 0.045 Uiso 1 1 calc R U . . .
C13 C 0.2451(3) 0.5683(3) 0.0819(2) 0.0329(7) Uani 1 1 d . . . . .
C14 C 0.1488(4) 0.5347(4) 0.1425(2) 0.0441(9) Uani 1 1 d . . . . .
H14A H 0.076610 0.595348 0.147104 0.053 Uiso 1 1 calc R U . . .
H14B H 0.110546 0.442243 0.120253 0.053 Uiso 1 1 calc R U . . .
C15 C 0.1231(3) 0.2819(4) 0.5876(2) 0.0355(7) Uani 1 1 d . . . . .
C16 C 0.1509(3) 0.4087(4) 0.5776(2) 0.0395(8) Uani 1 1 d . . . . .
H16A H 0.174868 0.480516 0.625522 0.047 Uiso 1 1 calc R U . . .
C17 C 0.1432(3) 0.4296(4) 0.4962(2) 0.0392(8) Uani 1 1 d . . . . .
C18 C 0.1093(4) 0.3292(4) 0.4251(2) 0.0421(8) Uani 1 1 d . . . . .
H18A H 0.107253 0.345607 0.369978 0.051 Uiso 1 1 calc R U . . .
C19 C 0.0786(4) 0.2041(4) 0.4365(2) 0.0409(8) Uani 1 1 d . . . . .
H19A H 0.054758 0.133399 0.387955 0.049 Uiso 1 1 calc R U . . .
C20 C 0.0811(3) 0.1766(4) 0.5171(2) 0.0359(7) Uani 1 1 d . . . . .
C21 C 0.0417(3) 0.0428(4) 0.5270(2) 0.0380(7) Uani 1 1 d . . . . .
H21A H 0.077875 0.016180 0.574787 0.046 Uiso 1 1 calc R U . . .
C22 C 0.2639(3) 0.0488(3) 0.11734(17) 0.0230(5) Uani 1 1 d . . . . .
C23 C 0.1347(3) 0.0099(3) 0.12736(19) 0.0275(6) Uani 1 1 d . . . . .
H23A H 0.092006 0.050518 0.176820 0.033 Uiso 1 1 calc R U . . .
C24 C 0.0694(3) -0.0890(3) 0.0640(2) 0.0286(6) Uani 1 1 d . . . . .
C25 C 0.1260(3) -0.1469(3) -0.0104(2) 0.0295(6) Uani 1 1 d . . . . .
H25A H 0.078619 -0.213318 -0.053654 0.035 Uiso 1 1 calc R U . . .
C26 C 0.2537(3) -0.1051(3) -0.01985(18) 0.0265(6) Uani 1 1 d . . . . .
H26A H 0.292902 -0.142743 -0.071318 0.032 Uiso 1 1 calc R U . . .
C27 C 0.3280(3) -0.0096(2) 0.04317(17) 0.0219(5) Uani 1 1 d . . . . .
C28 C 0.4661(3) 0.0266(3) 0.03335(17) 0.0234(6) Uani 1 1 d . . . . .
H28A H 0.510646 0.093093 0.077934 0.028 Uiso 1 1 calc R U . . .
C29 C 0.7544(7) 0.1574(7) 0.2663(4) 0.118(3) Uani 1 1 d . . . . .
H29A H 0.667902 0.190616 0.258910 0.177 Uiso 1 1 calc R U . . .
H29B H 0.771189 0.155588 0.325876 0.177 Uiso 1 1 calc R U . . .
H29C H 0.756615 0.067159 0.230050 0.177 Uiso 1 1 calc R U . . .
C30 C 0.8535(7) 0.2442(7) 0.2427(4) 0.0894(19) Uani 1 1 d . . . . .
O1 O 0.2021(3) 0.3783(3) 0.74572(16) 0.0527(7) Uani 1 1 d . . . . .
O2 O 0.0080(2) 0.2265(3) 0.71476(16) 0.0546(8) Uani 1 1 d . . . . .
O3 O 0.2223(3) 0.1443(3) 0.68505(16) 0.0510(7) Uani 1 1 d . . . . .
O4 O 0.2512(3) 0.2136(3) 0.26415(19) 0.0646(8) Uani 1 1 d . U . . .
O6 O 0.3999(4) 0.2755(2) 0.16875(15) 0.0558(8) Uani 1 1 d . . . . .
O5 O 0.4463(3) 0.1000(2) 0.23593(17) 0.0474(7) Uani 1 1 d . . . . .
O7 O 0.1672(3) 0.5839(3) 0.4152(2) 0.0630(8) Uani 1 1 d . . . . .
O8 O 0.2041(4) 0.6536(3) 0.5510(2) 0.0707(10) Uani 1 1 d . . . . .
O9 O -0.1198(3) -0.0732(3) 0.13745(19) 0.0541(7) Uani 1 1 d . . . . .
O10 O -0.1214(3) -0.2239(3) 0.0202(2) 0.0624(9) Uani 1 1 d . . . . .
N1 N 0.5115(3) 0.5428(2) 0.25718(15) 0.0270(5) Uani 1 1 d . . . . .
H1C H 0.488215 0.465479 0.217686 0.032 Uiso 1 1 calc R U . . .
H1D H 0.593781 0.571693 0.247638 0.032 Uiso 1 1 calc R U . . .
N2 N 0.4137(2) 0.7286(2) 0.37215(17) 0.0292(5) Uani 1 1 d . . . . .
N3 N 0.2655(3) 0.8518(4) 0.2836(3) 0.0540(10) Uani 1 1 d . . . . .
H3B H 0.284689 0.911607 0.252232 0.065 Uiso 1 1 calc R U . . .
H3C H 0.179117 0.824118 0.272728 0.065 Uiso 1 1 calc R U . . .
N4 N 0.5289(2) 0.8133(2) 0.21530(18) 0.0299(5) Uani 1 1 d . . . . .
H4B H 0.500873 0.896435 0.219869 0.036 Uiso 1 1 calc R U . . .
H4C H 0.600267 0.819915 0.251900 0.036 Uiso 1 1 calc R U . . .
N5 N 0.3532(2) 0.6419(2) 0.12044(15) 0.0263(5) Uani 1 1 d . . . . .
N6 N 0.2144(3) 0.5481(3) 0.22776(18) 0.0409(7) Uani 1 1 d . . . . .
H6A H 0.240867 0.467554 0.232297 0.049 Uiso 1 1 calc R U . . .
H6B H 0.156802 0.575372 0.268509 0.049 Uiso 1 1 calc R U . . .
N7 N 0.1745(3) 0.5647(4) 0.4868(2) 0.0493(8) Uani 1 1 d . . . . .
N8 N -0.0670(3) -0.1326(3) 0.0751(2) 0.0381(6) Uani 1 1 d . . . . .
N9 N 0.9301(6) 0.3268(7) 0.2173(4) 0.119(3) Uani 1 1 d . . . . .
S1 S 0.13957(8) 0.25550(10) 0.69275(5) 0.0405(2) Uani 1 1 d . . . . .
S2 S 0.34732(8) 0.17039(7) 0.20399(4) 0.02667(18) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N2 1.990(3) . ?
Fe1 N5 1.990(2) . ?
Fe1 N3 2.089(3) . ?
Fe1 N4 2.114(2) . ?
Fe1 N6 2.117(3) . ?
Fe1 N1 2.118(3) . ?
C1 N1 1.479(4) . ?
C1 C2 1.509(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 N2 1.336(4) . ?
C2 C3 1.383(4) . ?
C3 C4 1.397(5) . ?
C3 H3A 0.9500 . ?
C4 C5 1.370(7) . ?
C4 H4A 0.9500 . ?
C5 C6 1.388(6) . ?
C5 H5A 0.9500 . ?
C6 N2 1.343(4) . ?
C6 C7 1.507(7) . ?
C7 N3 1.442(7) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 N4 1.485(4) . ?
C8 C9 1.507(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 N5 1.341(4) . ?
C9 C10 1.388(4) . ?
C10 C11 1.381(5) . ?
C10 H10A 0.9500 . ?
C11 C12 1.386(5) . ?
C11 H11A 0.9500 . ?
C12 C13 1.385(5) . ?
C12 H12A 0.9500 . ?
C13 N5 1.346(4) . ?
C13 C14 1.507(5) . ?
C14 N6 1.483(5) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.376(5) . ?
C15 C20 1.410(5) . ?
C15 S1 1.794(3) . ?
C16 C17 1.390(5) . ?
C16 H16A 0.9500 . ?
C17 C18 1.371(5) . ?
C17 N7 1.462(5) . ?
C18 C19 1.373(5) . ?
C18 H18A 0.9500 . ?
C19 C20 1.402(5) . ?
C19 H19A 0.9500 . ?
C20 C21 1.469(5) . ?
C21 C21 1.327(7) 2_556 ?
C21 H21A 0.9500 . ?
C22 C23 1.389(4) . ?
C22 C27 1.418(3) . ?
C22 S2 1.793(3) . ?
C23 C24 1.382(4) . ?
C23 H23A 0.9500 . ?
C24 C25 1.382(4) . ?
C24 N8 1.474(4) . ?
C25 C26 1.380(4) . ?
C25 H25A 0.9500 . ?
C26 C27 1.401(4) . ?
C26 H26A 0.9500 . ?
C27 C28 1.467(4) . ?
C28 C28 1.335(5) 2_655 ?
C28 H28A 0.9500 . ?
C29 C30 1.443(9) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 N9 1.279(9) . ?
O1 S1 1.449(3) . ?
O2 S1 1.442(2) . ?
O3 S1 1.453(3) . ?
O4 S2 1.431(3) . ?
O6 S2 1.436(2) . ?
O5 S2 1.429(3) . ?
O7 N7 1.225(5) . ?
O8 N7 1.227(5) . ?
O9 N8 1.217(4) . ?
O10 N8 1.221(4) . ?
N1 H1C 0.9100 . ?
N1 H1D 0.9100 . ?
N3 H3B 0.9100 . ?
N3 H3C 0.9100 . ?
N4 H4B 0.9100 . ?
N4 H4C 0.9100 . ?
N6 H6A 0.9100 . ?
N6 H6B 0.9100 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Fe1 N5 176.51(11) . . ?
N2 Fe1 N3 80.10(13) . . ?
N5 Fe1 N3 103.16(13) . . ?
N2 Fe1 N4 99.77(10) . . ?
N5 Fe1 N4 79.09(10) . . ?
N3 Fe1 N4 90.01(11) . . ?
N2 Fe1 N6 101.96(10) . . ?
N5 Fe1 N6 79.23(10) . . ?
N3 Fe1 N6 93.51(12) . . ?
N4 Fe1 N6 158.27(11) . . ?
N2 Fe1 N1 79.08(10) . . ?
N5 Fe1 N1 97.62(10) . . ?
N3 Fe1 N1 159.09(13) . . ?
N4 Fe1 N1 91.59(10) . . ?
N6 Fe1 N1 92.68(11) . . ?
N1 C1 C2 109.5(2) . . ?
N1 C1 H1A 109.8 . . ?
C2 C1 H1A 109.8 . . ?
N1 C1 H1B 109.8 . . ?
C2 C1 H1B 109.8 . . ?
H1A C1 H1B 108.2 . . ?
N2 C2 C3 121.4(3) . . ?
N2 C2 C1 113.3(3) . . ?
C3 C2 C1 125.2(3) . . ?
C2 C3 C4 117.7(4) . . ?
C2 C3 H3A 121.1 . . ?
C4 C3 H3A 121.1 . . ?
C5 C4 C3 120.5(4) . . ?
C5 C4 H4A 119.8 . . ?
C3 C4 H4A 119.8 . . ?
C4 C5 C6 118.9(3) . . ?
C4 C5 H5A 120.6 . . ?
C6 C5 H5A 120.6 . . ?
N2 C6 C5 120.5(4) . . ?
N2 C6 C7 114.0(4) . . ?
C5 C6 C7 125.5(3) . . ?
N3 C7 C6 113.3(3) . . ?
N3 C7 H7A 108.9 . . ?
C6 C7 H7A 108.9 . . ?
N3 C7 H7B 108.9 . . ?
C6 C7 H7B 108.9 . . ?
H7A C7 H7B 107.7 . . ?
N4 C8 C9 110.1(2) . . ?
N4 C8 H8A 109.6 . . ?
C9 C8 H8A 109.6 . . ?
N4 C8 H8B 109.6 . . ?
C9 C8 H8B 109.6 . . ?
H8A C8 H8B 108.1 . . ?
N5 C9 C10 121.3(3) . . ?
N5 C9 C8 114.3(3) . . ?
C10 C9 C8 124.4(3) . . ?
C11 C10 C9 118.2(3) . . ?
C11 C10 H10A 120.9 . . ?
C9 C10 H10A 120.9 . . ?
C10 C11 C12 120.5(3) . . ?
C10 C11 H11A 119.7 . . ?
C12 C11 H11A 119.7 . . ?
C13 C12 C11 118.5(3) . . ?
C13 C12 H12A 120.8 . . ?
C11 C12 H12A 120.8 . . ?
N5 C13 C12 120.9(3) . . ?
N5 C13 C14 114.0(3) . . ?
C12 C13 C14 125.1(3) . . ?
N6 C14 C13 110.6(3) . . ?
N6 C14 H14A 109.5 . . ?
C13 C14 H14A 109.5 . . ?
N6 C14 H14B 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 108.1 . . ?
C16 C15 C20 120.7(3) . . ?
C16 C15 S1 118.1(3) . . ?
C20 C15 S1 121.2(3) . . ?
C15 C16 C17 118.7(3) . . ?
C15 C16 H16A 120.7 . . ?
C17 C16 H16A 120.7 . . ?
C18 C17 C16 122.8(4) . . ?
C18 C17 N7 119.3(3) . . ?
C16 C17 N7 117.9(3) . . ?
C17 C18 C19 117.7(3) . . ?
C17 C18 H18A 121.2 . . ?
C19 C18 H18A 121.2 . . ?
C18 C19 C20 122.5(3) . . ?
C18 C19 H19A 118.8 . . ?
C20 C19 H19A 118.8 . . ?
C19 C20 C15 117.5(3) . . ?
C19 C20 C21 120.9(3) . . ?
C15 C20 C21 121.6(3) . . ?
C21 C21 C20 123.6(4) 2_556 . ?
C21 C21 H21A 118.2 2_556 . ?
C20 C21 H21A 118.2 . . ?
C23 C22 C27 121.1(3) . . ?
C23 C22 S2 117.0(2) . . ?
C27 C22 S2 121.8(2) . . ?
C24 C23 C22 118.8(3) . . ?
C24 C23 H23A 120.6 . . ?
C22 C23 H23A 120.6 . . ?
C23 C24 C25 122.5(3) . . ?
C23 C24 N8 119.0(3) . . ?
C25 C24 N8 118.6(3) . . ?
C26 C25 C24 117.9(3) . . ?
C26 C25 H25A 121.1 . . ?
C24 C25 H25A 121.1 . . ?
C25 C26 C27 122.9(3) . . ?
C25 C26 H26A 118.6 . . ?
C27 C26 H26A 118.6 . . ?
C26 C27 C22 116.8(2) . . ?
C26 C27 C28 121.5(2) . . ?
C22 C27 C28 121.6(2) . . ?
C28 C28 C27 125.1(3) 2_655 . ?
C28 C28 H28A 117.4 2_655 . ?
C27 C28 H28A 117.4 . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C30 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N9 C30 C29 173.1(8) . . ?
C1 N1 Fe1 108.99(17) . . ?
C1 N1 H1C 109.9 . . ?
Fe1 N1 H1C 109.9 . . ?
C1 N1 H1D 109.9 . . ?
Fe1 N1 H1D 109.9 . . ?
H1C N1 H1D 108.3 . . ?
C2 N2 C6 120.9(3) . . ?
C2 N2 Fe1 119.72(19) . . ?
C6 N2 Fe1 119.3(3) . . ?
C7 N3 Fe1 112.3(3) . . ?
C7 N3 H3B 109.1 . . ?
Fe1 N3 H3B 109.1 . . ?
C7 N3 H3C 109.1 . . ?
Fe1 N3 H3C 109.1 . . ?
H3B N3 H3C 107.9 . . ?
C8 N4 Fe1 109.26(17) . . ?
C8 N4 H4B 109.8 . . ?
Fe1 N4 H4B 109.8 . . ?
C8 N4 H4C 109.8 . . ?
Fe1 N4 H4C 109.8 . . ?
H4B N4 H4C 108.3 . . ?
C9 N5 C13 120.7(3) . . ?
C9 N5 Fe1 119.3(2) . . ?
C13 N5 Fe1 119.95(19) . . ?
C14 N6 Fe1 110.14(19) . . ?
C14 N6 H6A 109.6 . . ?
Fe1 N6 H6A 109.6 . . ?
C14 N6 H6B 109.6 . . ?
Fe1 N6 H6B 109.6 . . ?
H6A N6 H6B 108.1 . . ?
O7 N7 O8 123.3(4) . . ?
O7 N7 C17 118.2(3) . . ?
O8 N7 C17 118.5(3) . . ?
O9 N8 O10 123.8(3) . . ?
O9 N8 C24 118.1(3) . . ?
O10 N8 C24 118.1(3) . . ?
O2 S1 O1 113.54(17) . . ?
O2 S1 O3 113.73(19) . . ?
O1 S1 O3 112.42(18) . . ?
O2 S1 C15 105.52(16) . . ?
O1 S1 C15 105.79(17) . . ?
O3 S1 C15 104.85(16) . . ?
O5 S2 O4 112.7(2) . . ?
O5 S2 O6 113.12(19) . . ?
O4 S2 O6 112.8(2) . . ?
O5 S2 C22 104.60(13) . . ?
O4 S2 C22 106.40(16) . . ?
O6 S2 C22 106.44(14) . . ?

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
N1 C1 C2 N2 28.4(3) . . . . ?
N1 C1 C2 C3 -155.2(3) . . . . ?
N2 C2 C3 C4 3.0(4) . . . . ?
C1 C2 C3 C4 -173.1(3) . . . . ?
C2 C3 C4 C5 -0.6(5) . . . . ?
C3 C4 C5 C6 -0.9(5) . . . . ?
C4 C5 C6 N2 0.2(5) . . . . ?
C4 C5 C6 C7 179.8(4) . . . . ?
N2 C6 C7 N3 3.4(5) . . . . ?
C5 C6 C7 N3 -176.2(3) . . . . ?
N4 C8 C9 N5 -20.0(3) . . . . ?
N4 C8 C9 C10 162.2(3) . . . . ?
N5 C9 C10 C11 1.2(4) . . . . ?
C8 C9 C10 C11 178.9(3) . . . . ?
C9 C10 C11 C12 -1.7(5) . . . . ?
C10 C11 C12 C13 0.8(5) . . . . ?
C11 C12 C13 N5 0.7(5) . . . . ?
C11 C12 C13 C14 179.2(3) . . . . ?
N5 C13 C14 N6 -20.3(4) . . . . ?
C12 C13 C14 N6 161.1(3) . . . . ?
C20 C15 C16 C17 -3.2(5) . . . . ?
S1 C15 C16 C17 177.7(2) . . . . ?
C15 C16 C17 C18 -0.2(5) . . . . ?
C15 C16 C17 N7 -179.3(3) . . . . ?
C16 C17 C18 C19 1.9(5) . . . . ?
N7 C17 C18 C19 -179.0(3) . . . . ?
C17 C18 C19 C20 -0.2(5) . . . . ?
C18 C19 C20 C15 -3.0(5) . . . . ?
C18 C19 C20 C21 177.1(3) . . . . ?
C16 C15 C20 C19 4.7(5) . . . . ?
S1 C15 C20 C19 -176.2(2) . . . . ?
C16 C15 C20 C21 -175.4(3) . . . . ?
S1 C15 C20 C21 3.7(4) . . . . ?
C19 C20 C21 C21 -26.6(6) . . . 2_556 ?
C15 C20 C21 C21 153.6(4) . . . 2_556 ?
C27 C22 C23 C24 1.0(4) . . . . ?
S2 C22 C23 C24 -176.4(2) . . . . ?
C22 C23 C24 C25 -2.7(4) . . . . ?
C22 C23 C24 N8 178.8(3) . . . . ?
C23 C24 C25 C26 1.5(5) . . . . ?
N8 C24 C25 C26 180.0(3) . . . . ?
C24 C25 C26 C27 1.5(4) . . . . ?
C25 C26 C27 C22 -2.9(4) . . . . ?
C25 C26 C27 C28 176.1(3) . . . . ?
C23 C22 C27 C26 1.7(4) . . . . ?
S2 C22 C27 C26 179.0(2) . . . . ?
C23 C22 C27 C28 -177.4(3) . . . . ?
S2 C22 C27 C28 -0.1(4) . . . . ?
C26 C27 C28 C28 -1.0(5) . . . 2_655 ?
C22 C27 C28 C28 178.0(4) . . . 2_655 ?
C2 C1 N1 Fe1 -32.8(3) . . . . ?
C3 C2 N2 C6 -3.7(4) . . . . ?
C1 C2 N2 C6 172.8(3) . . . . ?
C3 C2 N2 Fe1 174.0(2) . . . . ?
C1 C2 N2 Fe1 -9.5(3) . . . . ?
C5 C6 N2 C2 2.1(4) . . . . ?
C7 C6 N2 C2 -177.6(3) . . . . ?
C5 C6 N2 Fe1 -175.6(2) . . . . ?
C7 C6 N2 Fe1 4.7(4) . . . . ?
C6 C7 N3 Fe1 -9.2(4) . . . . ?
C9 C8 N4 Fe1 29.6(3) . . . . ?
C10 C9 N5 C13 0.3(4) . . . . ?
C8 C9 N5 C13 -177.6(3) . . . . ?
C10 C9 N5 Fe1 177.1(2) . . . . ?
C8 C9 N5 Fe1 -0.8(3) . . . . ?
C12 C13 N5 C9 -1.3(5) . . . . ?
C14 C13 N5 C9 -180.0(3) . . . . ?
C12 C13 N5 Fe1 -178.1(2) . . . . ?
C14 C13 N5 Fe1 3.3(4) . . . . ?
C13 C14 N6 Fe1 26.7(3) . . . . ?
C18 C17 N7 O7 1.3(5) . . . . ?
C16 C17 N7 O7 -179.6(3) . . . . ?
C18 C17 N7 O8 179.8(3) . . . . ?
C16 C17 N7 O8 -1.1(5) . . . . ?
C23 C24 N8 O9 4.8(4) . . . . ?
C25 C24 N8 O9 -173.8(3) . . . . ?
C23 C24 N8 O10 -177.0(3) . . . . ?
C25 C24 N8 O10 4.4(4) . . . . ?
C16 C15 S1 O2 111.5(3) . . . . ?
C20 C15 S1 O2 -67.6(3) . . . . ?
C16 C15 S1 O1 -9.1(3) . . . . ?
C20 C15 S1 O1 171.8(3) . . . . ?
C16 C15 S1 O3 -128.1(3) . . . . ?
C20 C15 S1 O3 52.8(3) . . . . ?
C23 C22 S2 O5 112.9(2) . . . . ?
C27 C22 S2 O5 -64.5(3) . . . . ?
C23 C22 S2 O4 -6.6(3) . . . . ?
C27 C22 S2 O4 176.0(3) . . . . ?
C23 C22 S2 O6 -127.2(3) . . . . ?
C27 C22 S2 O6 55.4(3) . . . . ?

_refine_diff_density_max         1.370
_refine_diff_density_min         -1.120
_refine_diff_density_rms         0.090

####################################################################### 
# 
# 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_2-123K
_database_code_depnum_ccdc_archive 'CCDC 1899817'
loop_
_audit_author_name
_audit_author_address
'Fu-Xing Shen'
;Nanjing University
China
;
_audit_update_record             
;
2019-04-24 deposited with the CCDC.	2019-05-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H38.78 Fe N6 O10.39 S2'
_chemical_formula_weight         721.62

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

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   15.7344(10)
_cell_length_b                   11.9200(7)
_cell_length_c                   17.1552(10)
_cell_angle_alpha                90
_cell_angle_beta                 94.785(2)
_cell_angle_gamma                90
_cell_volume                     3206.3(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    8460
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      27.41

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_F_000             1512
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.665
_shelx_estimated_absorpt_T_min   0.878
_shelx_estimated_absorpt_T_max   0.890
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.875
_exptl_absorpt_correction_T_max  0.887
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-DUO CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23566
_diffrn_reflns_av_unetI/netI     0.0612
_diffrn_reflns_av_R_equivalents  0.0694
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.083
_diffrn_reflns_theta_max         25.496
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5958
_reflns_number_gt                4581
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    Diamond
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0649P)²+2.0210P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5958
_refine_ls_number_parameters     422
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0708
_refine_ls_R_factor_gt           0.0494
_refine_ls_wR_factor_ref         0.1314
_refine_ls_wR_factor_gt          0.1197
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.44966(3) 0.07204(3) 0.75110(2) 0.02246(14) Uani 1 1 d . . . . .
C1 C 0.4720(2) 0.2283(3) 0.8857(2) 0.0407(9) Uani 1 1 d . . . . .
H1A H 0.429609 0.289750 0.884972 0.049 Uiso 1 1 calc R U . . .
H1B H 0.521106 0.249336 0.922663 0.049 Uiso 1 1 calc R U . . .
C2 C 0.4329(2) 0.1224(3) 0.91285(19) 0.0330(8) Uani 1 1 d . . . . .
C3 C 0.4122(2) 0.1037(4) 0.9886(2) 0.0441(9) Uani 1 1 d . . . . .
H3A H 0.425742 0.157909 1.028293 0.053 Uiso 1 1 calc R U . . .
C4 C 0.3720(2) 0.0057(4) 1.0056(2) 0.0500(10) Uani 1 1 d . . . . .
H4A H 0.356489 -0.007829 1.057078 0.060 Uiso 1 1 calc R U . . .
C5 C 0.3541(2) -0.0734(4) 0.9477(2) 0.0493(11) Uani 1 1 d . . . . .
H5A H 0.326528 -0.141635 0.959019 0.059 Uiso 1 1 calc R U . . .
C6 C 0.3769(2) -0.0518(3) 0.8726(2) 0.0369(8) Uani 1 1 d . . . . .
C7 C 0.3617(3) -0.1296(3) 0.8046(2) 0.0559(11) Uani 1 1 d . . . . .
H7A H 0.393018 -0.200501 0.816377 0.067 Uiso 1 1 calc R U . . .
H7B H 0.300157 -0.147628 0.797124 0.067 Uiso 1 1 calc R U . . .
C8 C 0.3409(2) 0.1622(3) 0.6186(2) 0.0464(10) Uani 1 1 d . . . . .
H8A H 0.317292 0.234895 0.599209 0.056 Uiso 1 1 calc R U . . .
H8B H 0.302941 0.101844 0.596471 0.056 Uiso 1 1 calc R U . . .
C9 C 0.4285(2) 0.1467(3) 0.59176(19) 0.0326(8) Uani 1 1 d . . . . .
C10 C 0.4528(2) 0.1727(3) 0.5187(2) 0.0425(9) Uani 1 1 d . . . . .
H10A H 0.413594 0.207377 0.480939 0.051 Uiso 1 1 calc R U . . .
C11 C 0.5342(3) 0.1482(3) 0.5008(2) 0.0458(10) Uani 1 1 d . . . . .
H11A H 0.551560 0.165374 0.450413 0.055 Uiso 1 1 calc R U . . .
C12 C 0.5910(2) 0.0982(3) 0.5564(2) 0.0387(9) Uani 1 1 d . . . . .
H12A H 0.647227 0.079910 0.544517 0.046 Uiso 1 1 calc R U . . .
C13 C 0.5644(2) 0.0757(3) 0.62906(19) 0.0295(7) Uani 1 1 d . . . . .
C14 C 0.6197(2) 0.0262(3) 0.6964(2) 0.0369(8) Uani 1 1 d . . . . .
H14A H 0.649280 -0.040984 0.678138 0.044 Uiso 1 1 calc R U . . .
H14B H 0.663665 0.081590 0.715115 0.044 Uiso 1 1 calc R U . . .
C15 C 0.3065(2) 0.6677(3) 0.53515(19) 0.0298(7) Uani 1 1 d . . . . .
H15A H 0.277354 0.735410 0.521066 0.036 Uiso 1 1 calc R U . . .
C16 C 0.3236(2) 0.6424(2) 0.61314(18) 0.0272(7) Uani 1 1 d . . . . .
H16A H 0.305816 0.691646 0.652137 0.033 Uiso 1 1 calc R U . . .
C17 C 0.3671(2) 0.5445(2) 0.63437(18) 0.0259(7) Uani 1 1 d . . . . .
C18 C 0.3929(2) 0.4730(3) 0.57700(19) 0.0312(7) Uani 1 1 d . . . . .
H18A H 0.423430 0.406426 0.591429 0.037 Uiso 1 1 calc R U . . .
C19 C 0.3741(2) 0.4985(3) 0.49916(19) 0.0308(7) Uani 1 1 d . . . . .
H19A H 0.391092 0.448243 0.460381 0.037 Uiso 1 1 calc R U . . .
C20 C 0.3307(2) 0.5968(2) 0.47606(18) 0.0269(7) Uani 1 1 d . . . . .
C21 C 0.3112(2) 0.6264(3) 0.39259(19) 0.0303(7) Uani 1 1 d . . . . .
C22 C 0.2469(2) 0.7032(3) 0.36987(19) 0.0340(8) Uani 1 1 d . . . . .
H22A H 0.213774 0.734212 0.408352 0.041 Uiso 1 1 calc R U . . .
C23 C 0.2304(2) 0.7352(3) 0.2924(2) 0.0361(8) Uani 1 1 d . . . . .
H23A H 0.186732 0.788257 0.278325 0.043 Uiso 1 1 calc R U . . .
C24 C 0.2776(2) 0.6896(3) 0.23576(19) 0.0327(8) Uani 1 1 d . . . . .
C25 C 0.3398(2) 0.6113(3) 0.25625(19) 0.0353(8) Uani 1 1 d . . . . .
H25A H 0.371145 0.578734 0.217009 0.042 Uiso 1 1 calc R U . . .
C26 C 0.3570(2) 0.5797(3) 0.33351(19) 0.0341(8) Uani 1 1 d . . . . .
H26A H 0.400343 0.525888 0.346861 0.041 Uiso 1 1 calc R U . . .
N1 N 0.50116(17) 0.2142(2) 0.80632(16) 0.0328(6) Uani 1 1 d . . . . .
H1C H 0.559070 0.209193 0.809950 0.039 Uiso 1 1 calc R U . . .
H1D H 0.485852 0.275588 0.776932 0.039 Uiso 1 1 calc R U . . .
N2 N 0.41587(17) 0.0456(2) 0.85655(16) 0.0308(6) Uani 1 1 d . . . . .
N3 N 0.38948(18) -0.0813(2) 0.73111(17) 0.0348(7) Uani 1 1 d . . . . .
H3B H 0.343263 -0.072081 0.696128 0.042 Uiso 1 1 calc R U . . .
H3C H 0.425886 -0.129762 0.709976 0.042 Uiso 1 1 calc R U . . .
N4 N 0.56905(17) -0.0056(2) 0.76187(16) 0.0343(7) Uani 1 1 d . . . . .
H4B H 0.597596 0.014956 0.807986 0.041 Uiso 1 1 calc R U . . .
H4C H 0.562130 -0.081337 0.762338 0.041 Uiso 1 1 calc R U . . .
N5 N 0.48446(17) 0.1001(2) 0.64624(15) 0.026 Uani 1 1 d . . . . .
N6 N 0.34308(17) 0.1596(2) 0.70468(19) 0.039 Uani 1 1 d . . . . .
H6A H 0.295014 0.125900 0.719353 0.047 Uiso 1 1 calc R U . . .
H6B H 0.344636 0.230896 0.723626 0.047 Uiso 1 1 calc R U . . .
O1 O 0.2807(3) 0.6483(3) 0.08754(16) 0.0851(12) Uani 1 1 d . . . . .
O2 O 0.32023(16) 0.8325(2) 0.13455(14) 0.0474(7) Uani 1 1 d . . . . .
O3 O 0.17400(16) 0.7770(3) 0.12677(16) 0.0615(9) Uani 1 1 d . . . . .
O4 O 0.47878(17) 0.5544(2) 0.75441(14) 0.0477(7) Uani 1 1 d . . . . .
O5 O 0.3331(2) 0.5736(3) 0.77792(17) 0.0762(12) Uani 1 1 d . . . . .
O6 O 0.3886(2) 0.3941(2) 0.74226(17) 0.0743(10) Uani 1 1 d . . . . .
S1 S 0.26162(6) 0.74049(7) 0.13793(5) 0.0363(2) Uani 1 1 d . . . . .
S2 S 0.39247(5) 0.51332(6) 0.73433(5) 0.0287(2) Uani 1 1 d . . . . .
O1W O 0.52630(15) 0.7629(2) 0.69627(15) 0.0445(6) Uani 1 1 d . . . . .
H1WA H 0.543248 0.753545 0.650960 0.053 Uiso 1 1 d R U . . .
H1WB H 0.528607 0.700185 0.719929 0.053 Uiso 1 1 d R U . . .
O2W O 0.23107(17) 0.8998(2) 0.61354(17) 0.0534(7) Uani 1 1 d . . . . .
H2WA H 0.244586 0.919899 0.568673 0.064 Uiso 1 1 d R U . . .
H2WB H 0.191776 0.942107 0.627904 0.080 Uiso 1 1 d R U . . .
O4W O 0.3874(4) 0.6665(5) -0.0564(3) 0.0326(13) Uani 0.3884 1 d . . P A 1
H4WB H 0.376393 0.609873 -0.028774 0.039 Uiso 0.3884 1 d R U P A 1
H4WA H 0.351402 0.670393 -0.096064 0.039 Uiso 0.3884 1 d R U P A 1
O5W O 0.3269(4) 0.4223(5) 0.0376(3) 0.0623(17) Uani 0.5 1 d . U P B 1
H5WA H 0.367678 0.422089 0.008054 0.075 Uiso 0.5 1 d R U P B 1
H5WB H 0.327057 0.486038 0.059865 0.075 Uiso 0.5 1 d R U P B 1
O5W' O 0.3714(4) 0.5275(6) 0.0062(3) 0.0696(18) Uani 0.5 1 d . . P C 2
H5WC H 0.324465 0.526691 0.026962 0.104 Uiso 0.5 1 d R U P C 2
H5WE H 0.412555 0.524631 0.041532 0.104 Uiso 0.5 1 d R U P C 2
O3WA O 0.4973(4) 0.6246(6) -0.0821(3) 0.0546(17) Uani 0.5 1 d . . P D 2
H3WD H 0.451225 0.627220 -0.049218 0.065 Uiso 0.5 1 d R U P D 2
H3WC H 0.538885 0.628940 -0.053758 0.082 Uiso 0.5 1 d R U P D 2
O3WB O 0.5484(5) 0.6402(6) -0.0973(4) 0.0642(19) Uani 0.5 1 d . . P E 1
H3WA H 0.546573 0.578304 -0.121822 0.096 Uiso 0.5 1 d R U P E 1
H3WE H 0.593523 0.645954 -0.068272 0.096 Uiso 0.5 1 d R U P E 1


_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 N5 1.952(3) . ?
Fe1 N2 1.953(3) . ?
Fe1 N1 2.073(3) . ?
Fe1 N3 2.074(3) . ?
Fe1 N6 2.077(3) . ?
Fe1 N4 2.088(3) . ?
C1 N1 1.482(4) . ?
C1 C2 1.497(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 N2 1.341(4) . ?
C2 C3 1.384(5) . ?
C3 C4 1.371(6) . ?
C3 H3A 0.9500 . ?
C4 C5 1.381(6) . ?
C4 H4A 0.9500 . ?
C5 C6 1.389(5) . ?
C5 H5A 0.9500 . ?
C6 N2 1.353(4) . ?
C6 C7 1.494(6) . ?
C7 N3 1.485(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 N6 1.474(5) . ?
C8 C9 1.501(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 N5 1.349(4) . ?
C9 C10 1.377(5) . ?
C10 C11 1.374(5) . ?
C10 H10A 0.9500 . ?
C11 C12 1.386(5) . ?
C11 H11A 0.9500 . ?
C12 C13 1.374(5) . ?
C12 H12A 0.9500 . ?
C13 N5 1.347(4) . ?
C13 C14 1.508(5) . ?
C14 N4 1.480(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.376(4) . ?
C15 C20 1.397(4) . ?
C15 H15A 0.9500 . ?
C16 C17 1.386(4) . ?
C16 H16A 0.9500 . ?
C17 C18 1.388(4) . ?
C17 S2 1.768(3) . ?
C18 C19 1.377(4) . ?
C18 H18A 0.9500 . ?
C19 C20 1.397(4) . ?
C19 H19A 0.9500 . ?
C20 C21 1.482(4) . ?
C21 C22 1.395(5) . ?
C21 C26 1.407(5) . ?
C22 C23 1.386(5) . ?
C22 H22A 0.9500 . ?
C23 C24 1.383(5) . ?
C23 H23A 0.9500 . ?
C24 C25 1.377(5) . ?
C24 S1 1.782(3) . ?
C25 C26 1.383(5) . ?
C25 H25A 0.9500 . ?
C26 H26A 0.9500 . ?
N1 H1C 0.9100 . ?
N1 H1D 0.9100 . ?
N3 H3B 0.9100 . ?
N3 H3C 0.9100 . ?
N4 H4B 0.9100 . ?
N4 H4C 0.9100 . ?
N6 H6A 0.9100 . ?
N6 H6B 0.9100 . ?
O1 S1 1.445(3) . ?
O2 S1 1.437(3) . ?
O3 S1 1.443(3) . ?
O4 S2 1.458(3) . ?
O5 S2 1.437(3) . ?
O6 S2 1.429(3) . ?
O1W H1WA 0.8499 . ?
O1W H1WB 0.8500 . ?
O2W H2WA 0.8500 . ?
O2W H2WB 0.8500 . ?
O4W H4WB 0.8500 . ?
O4W H4WA 0.8497 . ?
O5W H5WA 0.8500 . ?
O5W H5WB 0.8499 . ?
O5W' H5WC 0.8470 . ?
O5W' H5WE 0.8502 . ?
O3WA H3WD 0.9555 . ?
O3WA H3WC 0.7845 . ?
O3WB H3WA 0.8489 . ?
O3WB H3WE 0.8351 . ?

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 N2 179.22(12) . . ?
N5 Fe1 N1 98.76(10) . . ?
N2 Fe1 N1 80.48(11) . . ?
N5 Fe1 N3 99.07(11) . . ?
N2 Fe1 N3 81.68(11) . . ?
N1 Fe1 N3 162.12(11) . . ?
N5 Fe1 N6 80.81(11) . . ?
N2 Fe1 N6 99.36(11) . . ?
N1 Fe1 N6 92.13(11) . . ?
N3 Fe1 N6 92.08(11) . . ?
N5 Fe1 N4 80.67(11) . . ?
N2 Fe1 N4 99.15(11) . . ?
N1 Fe1 N4 90.40(11) . . ?
N3 Fe1 N4 91.11(11) . . ?
N6 Fe1 N4 161.48(11) . . ?
N1 C1 C2 110.9(3) . . ?
N1 C1 H1A 109.5 . . ?
C2 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 108.0 . . ?
N2 C2 C3 121.2(3) . . ?
N2 C2 C1 114.5(3) . . ?
C3 C2 C1 124.3(3) . . ?
C4 C3 C2 119.0(4) . . ?
C4 C3 H3A 120.5 . . ?
C2 C3 H3A 120.5 . . ?
C3 C4 C5 119.9(3) . . ?
C3 C4 H4A 120.0 . . ?
C5 C4 H4A 120.0 . . ?
C4 C5 C6 119.2(4) . . ?
C4 C5 H5A 120.4 . . ?
C6 C5 H5A 120.4 . . ?
N2 C6 C5 120.3(4) . . ?
N2 C6 C7 114.8(3) . . ?
C5 C6 C7 124.9(3) . . ?
N3 C7 C6 112.5(3) . . ?
N3 C7 H7A 109.1 . . ?
C6 C7 H7A 109.1 . . ?
N3 C7 H7B 109.1 . . ?
C6 C7 H7B 109.1 . . ?
H7A C7 H7B 107.8 . . ?
N6 C8 C9 111.1(3) . . ?
N6 C8 H8A 109.4 . . ?
C9 C8 H8A 109.4 . . ?
N6 C8 H8B 109.4 . . ?
C9 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?
N5 C9 C10 120.6(3) . . ?
N5 C9 C8 113.6(3) . . ?
C10 C9 C8 125.7(3) . . ?
C11 C10 C9 119.4(4) . . ?
C11 C10 H10A 120.3 . . ?
C9 C10 H10A 120.3 . . ?
C10 C11 C12 119.8(3) . . ?
C10 C11 H11A 120.1 . . ?
C12 C11 H11A 120.1 . . ?
C13 C12 C11 118.8(3) . . ?
C13 C12 H12A 120.6 . . ?
C11 C12 H12A 120.6 . . ?
N5 C13 C12 121.1(3) . . ?
N5 C13 C14 114.0(3) . . ?
C12 C13 C14 124.9(3) . . ?
N4 C14 C13 111.6(3) . . ?
N4 C14 H14A 109.3 . . ?
C13 C14 H14A 109.3 . . ?
N4 C14 H14B 109.3 . . ?
C13 C14 H14B 109.3 . . ?
H14A C14 H14B 108.0 . . ?
C16 C15 C20 122.0(3) . . ?
C16 C15 H15A 119.0 . . ?
C20 C15 H15A 119.0 . . ?
C15 C16 C17 119.5(3) . . ?
C15 C16 H16A 120.3 . . ?
C17 C16 H16A 120.3 . . ?
C16 C17 C18 119.8(3) . . ?
C16 C17 S2 119.9(2) . . ?
C18 C17 S2 120.2(2) . . ?
C19 C18 C17 120.0(3) . . ?
C19 C18 H18A 120.0 . . ?
C17 C18 H18A 120.0 . . ?
C18 C19 C20 121.4(3) . . ?
C18 C19 H19A 119.3 . . ?
C20 C19 H19A 119.3 . . ?
C19 C20 C15 117.3(3) . . ?
C19 C20 C21 122.1(3) . . ?
C15 C20 C21 120.7(3) . . ?
C22 C21 C26 117.5(3) . . ?
C22 C21 C20 120.9(3) . . ?
C26 C21 C20 121.6(3) . . ?
C23 C22 C21 121.5(3) . . ?
C23 C22 H22A 119.2 . . ?
C21 C22 H22A 119.2 . . ?
C24 C23 C22 119.8(3) . . ?
C24 C23 H23A 120.1 . . ?
C22 C23 H23A 120.1 . . ?
C25 C24 C23 119.9(3) . . ?
C25 C24 S1 120.8(3) . . ?
C23 C24 S1 119.1(3) . . ?
C24 C25 C26 120.5(3) . . ?
C24 C25 H25A 119.7 . . ?
C26 C25 H25A 119.7 . . ?
C25 C26 C21 120.8(3) . . ?
C25 C26 H26A 119.6 . . ?
C21 C26 H26A 119.6 . . ?
C1 N1 Fe1 112.0(2) . . ?
C1 N1 H1C 109.2 . . ?
Fe1 N1 H1C 109.2 . . ?
C1 N1 H1D 109.2 . . ?
Fe1 N1 H1D 109.2 . . ?
H1C N1 H1D 107.9 . . ?
C2 N2 C6 120.4(3) . . ?
C2 N2 Fe1 120.2(2) . . ?
C6 N2 Fe1 119.4(2) . . ?
C7 N3 Fe1 111.3(2) . . ?
C7 N3 H3B 109.4 . . ?
Fe1 N3 H3B 109.4 . . ?
C7 N3 H3C 109.4 . . ?
Fe1 N3 H3C 109.4 . . ?
H3B N3 H3C 108.0 . . ?
C14 N4 Fe1 110.9(2) . . ?
C14 N4 H4B 109.5 . . ?
Fe1 N4 H4B 109.5 . . ?
C14 N4 H4C 109.5 . . ?
Fe1 N4 H4C 109.5 . . ?
H4B N4 H4C 108.0 . . ?
C9 N5 C13 120.3(3) . . ?
C9 N5 Fe1 119.4(2) . . ?
C13 N5 Fe1 120.2(2) . . ?
C8 N6 Fe1 110.2(2) . . ?
C8 N6 H6A 109.6 . . ?
Fe1 N6 H6A 109.6 . . ?
C8 N6 H6B 109.6 . . ?
Fe1 N6 H6B 109.6 . . ?
H6A N6 H6B 108.1 . . ?
O2 S1 O3 111.95(17) . . ?
O2 S1 O1 113.0(2) . . ?
O3 S1 O1 113.2(2) . . ?
O2 S1 C24 104.89(15) . . ?
O3 S1 C24 106.59(16) . . ?
O1 S1 C24 106.54(17) . . ?
O6 S2 O5 114.4(2) . . ?
O6 S2 O4 110.93(19) . . ?
O5 S2 O4 110.1(2) . . ?
O6 S2 C17 107.05(16) . . ?
O5 S2 C17 107.20(16) . . ?
O4 S2 C17 106.82(14) . . ?
H1WA O1W H1WB 108.5 . . ?
H2WA O2W H2WB 109.8 . . ?
H4WB O4W H4WA 109.7 . . ?
H5WA O5W H5WB 107.3 . . ?
H5WC O5W' H5WE 109.7 . . ?
H3WD O3WA H3WC 105.4 . . ?
H3WA O3WB H3WE 111.0 . . ?

_refine_diff_density_max         0.483
_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.075

####################################################################### 
# 
# 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_3-123K
_database_code_depnum_ccdc_archive 'CCDC 1899819'
loop_
_audit_author_name
_audit_author_address
'Fu-Xing Shen'
;Nanjing University
China
;
_audit_update_record             
;
2019-04-24 deposited with the CCDC.	2019-05-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H42 Fe N8 O8 S2'
_chemical_formula_weight         762.68

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

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.1701(14)
_cell_length_b                   11.0096(19)
_cell_length_c                   18.996(3)
_cell_angle_alpha                81.957(4)
_cell_angle_beta                 82.960(4)
_cell_angle_gamma                83.269(4)
_cell_volume                     1670.4(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    5819
_cell_measurement_theta_min      2.52
_cell_measurement_theta_max      27.54

_exptl_crystal_description       block
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_F_000             800
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.640
_shelx_estimated_absorpt_T_min   0.862
_shelx_estimated_absorpt_T_max   0.883
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.858
_exptl_absorpt_correction_T_max  0.880
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-DUO CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12377
_diffrn_reflns_av_unetI/netI     0.0704
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.178
_diffrn_reflns_theta_max         27.612
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measured_fraction_theta_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_point_group_measured_fraction_full 0.979
_reflns_number_total             7562
_reflns_number_gt                6067
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    Diamond
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0902P)²+1.4741P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7562
_refine_ls_number_parameters     450
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0698
_refine_ls_R_factor_gt           0.0545
_refine_ls_wR_factor_ref         0.1633
_refine_ls_wR_factor_gt          0.1528
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.84718(5) 0.67677(4) 0.13376(2) 0.01434(13) Uani 1 1 d . . . . .
C1 C 1.1825(4) 0.7295(3) 0.07121(16) 0.0227(6) Uani 1 1 d . . . . .
H1A H 1.2632 0.6743 0.0441 0.027 Uiso 1 1 calc R U . . .
H1B H 1.2441 0.7908 0.0875 0.027 Uiso 1 1 calc R U . . .
C2 C 1.0579(3) 0.7954(3) 0.02295(15) 0.0166(5) Uani 1 1 d . . . . .
C3 C 1.0986(4) 0.8629(3) -0.04284(15) 0.0190(6) Uani 1 1 d . . . . .
H3A H 1.2114 0.8674 -0.0614 0.023 Uiso 1 1 calc R U . . .
C4 C 0.9730(4) 0.9235(3) -0.08125(15) 0.0212(6) Uani 1 1 d . . . . .
H4A H 0.9989 0.9695 -0.1266 0.025 Uiso 1 1 calc R U . . .
C5 C 0.8082(4) 0.9167(3) -0.05284(15) 0.0193(6) Uani 1 1 d . . . . .
H5A H 0.7204 0.9581 -0.0783 0.023 Uiso 1 1 calc R U . . .
C6 C 0.7754(3) 0.8481(3) 0.01328(15) 0.0163(5) Uani 1 1 d . . . . .
C7 C 0.6055(3) 0.8359(3) 0.05272(16) 0.0213(6) Uani 1 1 d . . . . .
H7A H 0.5672 0.9106 0.0761 0.026 Uiso 1 1 calc R U . . .
H7B H 0.5263 0.8282 0.0185 0.026 Uiso 1 1 calc R U . . .
C8 C 0.7367(4) 0.7394(3) 0.27672(17) 0.0282(7) Uani 1 1 d . . . . .
H8A H 0.6193 0.7735 0.2847 0.034 Uiso 1 1 calc R U . . .
H8B H 0.7950 0.7591 0.3158 0.034 Uiso 1 1 calc R U . . .
C9 C 0.7453(4) 0.6022(3) 0.27920(17) 0.0258(7) Uani 1 1 d . . . . .
C10 C 0.7051(5) 0.5186(4) 0.33890(19) 0.0412(10) Uani 1 1 d . . . . .
H10A H 0.6737 0.5467 0.3842 0.049 Uiso 1 1 calc R U . . .
C11 C 0.7106(5) 0.3947(4) 0.3326(2) 0.0411(9) Uani 1 1 d . . . . .
H11A H 0.6832 0.3373 0.3734 0.049 Uiso 1 1 calc R U . . .
C12 C 0.7564(5) 0.3552(4) 0.2666(2) 0.0371(8) Uani 1 1 d . . . . .
H12A H 0.7587 0.2705 0.2611 0.044 Uiso 1 1 calc R U . . .
C13 C 0.7986(4) 0.4399(3) 0.20890(17) 0.0233(6) Uani 1 1 d . . . . .
C14 C 0.8545(4) 0.4086(3) 0.13483(17) 0.0241(6) Uani 1 1 d . . . . .
H14A H 0.9632 0.3583 0.1345 0.029 Uiso 1 1 calc R U . . .
H14B H 0.7739 0.3589 0.1202 0.029 Uiso 1 1 calc R U . . .
C15 C 0.1537(4) 0.2044(3) 0.27707(16) 0.0237(6) Uani 1 1 d . . . . .
H15A H 0.1002 0.1309 0.2881 0.028 Uiso 1 1 calc R U . . .
C16 C 0.2295(4) 0.2358(3) 0.20881(16) 0.0201(6) Uani 1 1 d . . . . .
H16A H 0.2281 0.1842 0.1728 0.024 Uiso 1 1 calc R U . . .
C17 C 0.3076(3) 0.3436(3) 0.19328(14) 0.0167(5) Uani 1 1 d . . . . .
C18 C 0.3146(4) 0.4189(3) 0.24590(16) 0.0219(6) Uani 1 1 d . . . . .
H18A H 0.3708 0.4911 0.2352 0.026 Uiso 1 1 calc R U . . .
C19 C 0.2376(4) 0.3860(3) 0.31446(17) 0.0262(7) Uani 1 1 d . . . . .
H19A H 0.2410 0.4361 0.3510 0.031 Uiso 1 1 calc R U . . .
C20 C 0.1556(4) 0.2800(3) 0.32947(16) 0.0247(7) Uani 1 1 d . . . . .
C21 C -0.0235(4) 0.2683(3) 0.51046(16) 0.0264(7) Uani 1 1 d . . . . .
C22 C -0.0274(5) 0.3454(3) 0.56339(17) 0.0305(7) Uani 1 1 d . . . . .
H22A H 0.0199 0.4215 0.5526 0.037 Uiso 1 1 calc R U . . .
C23 C -0.1010(4) 0.3093(3) 0.63186(17) 0.0266(7) Uani 1 1 d . . . . .
H23A H -0.1037 0.3608 0.6683 0.032 Uiso 1 1 calc R U . . .
C24 C -0.1707(4) 0.1981(3) 0.64710(15) 0.0198(6) Uani 1 1 d . . . . .
C25 C -0.1653(5) 0.1216(3) 0.59435(17) 0.0294(7) Uani 1 1 d . . . . .
H25A H -0.2120 0.0452 0.6052 0.035 Uiso 1 1 calc R U . . .
C26 C -0.0919(5) 0.1565(3) 0.52599(17) 0.0318(8) Uani 1 1 d . . . . .
H26A H -0.0883 0.1043 0.4899 0.038 Uiso 1 1 calc R U . . .
N1 N 1.1006(3) 0.6561(2) 0.13419(13) 0.0186(5) Uani 1 1 d . . . . .
H1C H 1.1269 0.6806 0.1749 0.022 Uiso 1 1 calc R U . . .
H1D H 1.1387 0.5751 0.1341 0.022 Uiso 1 1 calc R U . . .
N2 N 0.8983(3) 0.7872(2) 0.04943(12) 0.0148(5) Uani 1 1 d . . . . .
N3 N 0.6104(3) 0.7245(2) 0.10794(13) 0.0192(5) Uani 1 1 d . . . . .
H3B H 0.5741 0.6606 0.0907 0.023 Uiso 1 1 calc R U . . .
H3C H 0.5421 0.7410 0.1478 0.023 Uiso 1 1 calc R U . . .
N4 N 0.8129(3) 0.7992(2) 0.20677(14) 0.0239(5) Uani 1 1 d . . . . .
H4B H 0.9120 0.8245 0.2125 0.029 Uiso 1 1 calc R U . . .
H4C H 0.7453 0.8666 0.1908 0.029 Uiso 1 1 calc R U . . .
N5 N 0.7933(3) 0.5618(2) 0.21528(13) 0.0206(5) Uani 1 1 d . . . . .
N6 N 0.8690(3) 0.5223(2) 0.08288(14) 0.0222(5) Uani 1 1 d . . . . .
H6A H 0.7885 0.5296 0.0530 0.027 Uiso 1 1 calc R U . . .
H6B H 0.9690 0.5160 0.0559 0.027 Uiso 1 1 calc R U . . .
N7 N 0.0718(4) 0.2378(3) 0.39782(14) 0.0294(6) Uani 1 1 d . . . . .
N8 N 0.0564(4) 0.3140(3) 0.44193(14) 0.0296(6) Uani 1 1 d . . . . .
O1 O 0.4852(3) 0.4905(2) 0.10503(12) 0.0241(5) Uani 1 1 d . . . . .
O2 O 0.5031(3) 0.2763(2) 0.08449(11) 0.0247(5) Uani 1 1 d . . . . .
O3 O 0.2535(3) 0.4140(2) 0.06240(11) 0.0220(4) Uani 1 1 d . . . . .
O4 O -0.3800(3) 0.0694(2) 0.72786(12) 0.0280(5) Uani 1 1 d . . . . .
O5 O -0.3307(3) 0.2639(2) 0.76440(12) 0.0290(5) Uani 1 1 d . . . . .
O6 O -0.1207(3) 0.0902(2) 0.77249(12) 0.0313(5) Uani 1 1 d . . . . .
S1 S 0.39614(8) 0.38474(6) 0.10372(4) 0.01657(16) Uani 1 1 d . . . . .
S2 S -0.25824(9) 0.15173(7) 0.73534(4) 0.01930(17) Uani 1 1 d . . . . .
O1W O 0.6006(3) 0.0503(3) 0.17197(16) 0.0480(8) Uani 1 1 d D . . . .
H1WA H 0.559(4) 0.118(2) 0.1505(17) 0.028(10) Uiso 1 1 d D . . . .
H1WB H 0.525(4) 0.028(4) 0.2040(19) 0.063(15) Uiso 1 1 d D . . . .
C27 C 0.4532(7) 0.2588(6) 0.5246(3) 0.0714(15) Uani 1 1 d . . . . .
H27C H 0.3427 0.2969 0.5402 0.107 Uiso 1 1 calc R U . . .
H27B H 0.4968 0.2038 0.5647 0.107 Uiso 1 1 calc R U . . .
H27A H 0.5274 0.3232 0.5081 0.107 Uiso 1 1 calc R U . . .
C28 C 0.4424(6) 0.1869(5) 0.4655(3) 0.0594(13) Uani 1 1 d . . . . .
H28B H 0.3658 0.1229 0.4821 0.071 Uiso 1 1 calc R U . . .
H28A H 0.3964 0.2423 0.4254 0.071 Uiso 1 1 calc R U . . .
C29 C 0.5934(6) 0.0752(5) 0.3770(3) 0.0555(12) Uani 1 1 d . . . . .
H29B H 0.5559 0.1385 0.3384 0.067 Uiso 1 1 calc R U . . .
H29A H 0.5154 0.0110 0.3860 0.067 Uiso 1 1 calc R U . . .
O7 O 0.5966(4) 0.1309(3) 0.44152(18) 0.0618(9) Uani 1 1 d . . . . .
C30 C 0.7599(7) 0.0206(5) 0.3560(3) 0.0629(14) Uani 1 1 d . . . . .
H30C H 0.7602 -0.0176 0.3124 0.094 Uiso 1 1 calc R U . . .
H30B H 0.8361 0.0849 0.3470 0.094 Uiso 1 1 calc R U . . .
H30A H 0.7957 -0.0421 0.3944 0.094 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N5 1.900(3) . ?
Fe1 N2 1.905(2) . ?
Fe1 N4 2.039(3) . ?
Fe1 N3 2.045(2) . ?
Fe1 N6 2.051(3) . ?
Fe1 N1 2.057(2) . ?
C1 N1 1.481(4) . ?
C1 C2 1.507(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 N2 1.347(3) . ?
C2 C3 1.386(4) . ?
C3 C4 1.385(4) . ?
C3 H3A 0.9500 . ?
C4 C5 1.394(4) . ?
C4 H4A 0.9500 . ?
C5 C6 1.385(4) . ?
C5 H5A 0.9500 . ?
C6 N2 1.346(4) . ?
C6 C7 1.505(4) . ?
C7 N3 1.498(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 N4 1.495(4) . ?
C8 C9 1.498(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 N5 1.349(4) . ?
C9 C10 1.389(5) . ?
C10 C11 1.380(6) . ?
C10 H10A 0.9500 . ?
C11 C12 1.380(6) . ?
C11 H11A 0.9500 . ?
C12 C13 1.373(4) . ?
C12 H12A 0.9500 . ?
C13 N5 1.359(4) . ?
C13 C14 1.500(5) . ?
C14 N6 1.488(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.383(4) . ?
C15 C20 1.387(4) . ?
C15 H15A 0.9500 . ?
C16 C17 1.392(4) . ?
C16 H16A 0.9500 . ?
C17 C18 1.395(4) . ?
C17 S1 1.784(3) . ?
C18 C19 1.394(4) . ?
C18 H18A 0.9500 . ?
C19 C20 1.391(4) . ?
C19 H19A 0.9500 . ?
C20 N7 1.435(4) . ?
C21 C26 1.391(5) . ?
C21 C22 1.398(5) . ?
C21 N8 1.435(4) . ?
C22 C23 1.390(4) . ?
C22 H22A 0.9500 . ?
C23 C24 1.390(4) . ?
C23 H23A 0.9500 . ?
C24 C25 1.390(4) . ?
C24 S2 1.770(3) . ?
C25 C26 1.384(4) . ?
C25 H25A 0.9500 . ?
C26 H26A 0.9500 . ?
N1 H1C 0.9100 . ?
N1 H1D 0.9100 . ?
N3 H3B 0.9100 . ?
N3 H3C 0.9100 . ?
N4 H4B 0.9100 . ?
N4 H4C 0.9100 . ?
N6 H6A 0.9100 . ?
N6 H6B 0.9100 . ?
N7 N8 1.252(4) . ?
O1 S1 1.448(2) . ?
O2 S1 1.457(2) . ?
O3 S1 1.464(2) . ?
O4 S2 1.453(2) . ?
O5 S2 1.456(2) . ?
O6 S2 1.450(2) . ?
O1W H1WA 0.852(10) . ?
O1W H1WB 0.846(10) . ?
C27 C28 1.477(7) . ?
C27 H27C 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27A 0.9800 . ?
C28 O7 1.390(6) . ?
C28 H28B 0.9900 . ?
C28 H28A 0.9900 . ?
C29 O7 1.449(6) . ?
C29 C30 1.454(7) . ?
C29 H29B 0.9900 . ?
C29 H29A 0.9900 . ?
C30 H30C 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30A 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N5 Fe1 N2 177.46(10) . . ?
N5 Fe1 N4 83.25(11) . . ?
N2 Fe1 N4 99.10(10) . . ?
N5 Fe1 N3 96.69(10) . . ?
N2 Fe1 N3 82.33(9) . . ?
N4 Fe1 N3 90.75(11) . . ?
N5 Fe1 N6 82.21(11) . . ?
N2 Fe1 N6 95.45(10) . . ?
N4 Fe1 N6 165.45(10) . . ?
N3 Fe1 N6 91.43(11) . . ?
N5 Fe1 N1 98.31(10) . . ?
N2 Fe1 N1 82.58(10) . . ?
N4 Fe1 N1 93.17(10) . . ?
N3 Fe1 N1 164.84(9) . . ?
N6 Fe1 N1 88.44(10) . . ?
N1 C1 C2 111.3(2) . . ?
N1 C1 H1A 109.4 . . ?
C2 C1 H1A 109.4 . . ?
N1 C1 H1B 109.4 . . ?
C2 C1 H1B 109.4 . . ?
H1A C1 H1B 108.0 . . ?
N2 C2 C3 120.9(3) . . ?
N2 C2 C1 114.7(2) . . ?
C3 C2 C1 124.4(2) . . ?
C4 C3 C2 119.3(3) . . ?
C4 C3 H3A 120.4 . . ?
C2 C3 H3A 120.4 . . ?
C3 C4 C5 119.5(3) . . ?
C3 C4 H4A 120.2 . . ?
C5 C4 H4A 120.2 . . ?
C6 C5 C4 118.5(3) . . ?
C6 C5 H5A 120.7 . . ?
C4 C5 H5A 120.7 . . ?
N2 C6 C5 121.4(3) . . ?
N2 C6 C7 113.4(2) . . ?
C5 C6 C7 125.2(3) . . ?
N3 C7 C6 110.0(2) . . ?
N3 C7 H7A 109.7 . . ?
C6 C7 H7A 109.7 . . ?
N3 C7 H7B 109.7 . . ?
C6 C7 H7B 109.7 . . ?
H7A C7 H7B 108.2 . . ?
N4 C8 C9 112.0(3) . . ?
N4 C8 H8A 109.2 . . ?
C9 C8 H8A 109.2 . . ?
N4 C8 H8B 109.2 . . ?
C9 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
N5 C9 C10 119.8(3) . . ?
N5 C9 C8 113.8(3) . . ?
C10 C9 C8 126.4(3) . . ?
C11 C10 C9 120.2(4) . . ?
C11 C10 H10A 119.9 . . ?
C9 C10 H10A 119.9 . . ?
C12 C11 C10 119.3(3) . . ?
C12 C11 H11A 120.4 . . ?
C10 C11 H11A 120.4 . . ?
C13 C12 C11 119.1(4) . . ?
C13 C12 H12A 120.5 . . ?
C11 C12 H12A 120.5 . . ?
N5 C13 C12 121.5(3) . . ?
N5 C13 C14 114.2(3) . . ?
C12 C13 C14 124.3(3) . . ?
N6 C14 C13 111.0(2) . . ?
N6 C14 H14A 109.4 . . ?
C13 C14 H14A 109.4 . . ?
N6 C14 H14B 109.4 . . ?
C13 C14 H14B 109.4 . . ?
H14A C14 H14B 108.0 . . ?
C16 C15 C20 120.1(3) . . ?
C16 C15 H15A 119.9 . . ?
C20 C15 H15A 119.9 . . ?
C15 C16 C17 119.5(3) . . ?
C15 C16 H16A 120.3 . . ?
C17 C16 H16A 120.3 . . ?
C16 C17 C18 121.1(3) . . ?
C16 C17 S1 118.3(2) . . ?
C18 C17 S1 120.6(2) . . ?
C19 C18 C17 118.7(3) . . ?
C19 C18 H18A 120.6 . . ?
C17 C18 H18A 120.6 . . ?
C20 C19 C18 120.1(3) . . ?
C20 C19 H19A 119.9 . . ?
C18 C19 H19A 119.9 . . ?
C15 C20 C19 120.4(3) . . ?
C15 C20 N7 114.8(3) . . ?
C19 C20 N7 124.8(3) . . ?
C26 C21 C22 120.6(3) . . ?
C26 C21 N8 124.7(3) . . ?
C22 C21 N8 114.7(3) . . ?
C23 C22 C21 119.3(3) . . ?
C23 C22 H22A 120.3 . . ?
C21 C22 H22A 120.3 . . ?
C24 C23 C22 120.0(3) . . ?
C24 C23 H23A 120.0 . . ?
C22 C23 H23A 120.0 . . ?
C23 C24 C25 120.3(3) . . ?
C23 C24 S2 119.3(2) . . ?
C25 C24 S2 120.3(2) . . ?
C26 C25 C24 120.1(3) . . ?
C26 C25 H25A 119.9 . . ?
C24 C25 H25A 119.9 . . ?
C25 C26 C21 119.6(3) . . ?
C25 C26 H26A 120.2 . . ?
C21 C26 H26A 120.2 . . ?
C1 N1 Fe1 111.29(17) . . ?
C1 N1 H1C 109.4 . . ?
Fe1 N1 H1C 109.4 . . ?
C1 N1 H1D 109.4 . . ?
Fe1 N1 H1D 109.4 . . ?
H1C N1 H1D 108.0 . . ?
C6 N2 C2 120.3(2) . . ?
C6 N2 Fe1 119.92(18) . . ?
C2 N2 Fe1 119.5(2) . . ?
C7 N3 Fe1 109.97(17) . . ?
C7 N3 H3B 109.7 . . ?
Fe1 N3 H3B 109.7 . . ?
C7 N3 H3C 109.7 . . ?
Fe1 N3 H3C 109.7 . . ?
H3B N3 H3C 108.2 . . ?
C8 N4 Fe1 109.6(2) . . ?
C8 N4 H4B 109.7 . . ?
Fe1 N4 H4B 109.7 . . ?
C8 N4 H4C 109.7 . . ?
Fe1 N4 H4C 109.7 . . ?
H4B N4 H4C 108.2 . . ?
C9 N5 C13 120.1(3) . . ?
C9 N5 Fe1 119.6(2) . . ?
C13 N5 Fe1 120.2(2) . . ?
C14 N6 Fe1 111.57(19) . . ?
C14 N6 H6A 109.3 . . ?
Fe1 N6 H6A 109.3 . . ?
C14 N6 H6B 109.3 . . ?
Fe1 N6 H6B 109.3 . . ?
H6A N6 H6B 108.0 . . ?
N8 N7 C20 114.0(3) . . ?
N7 N8 C21 113.0(3) . . ?
O1 S1 O2 113.46(13) . . ?
O1 S1 O3 112.88(13) . . ?
O2 S1 O3 113.11(14) . . ?
O1 S1 C17 106.28(13) . . ?
O2 S1 C17 105.71(13) . . ?
O3 S1 C17 104.44(12) . . ?
O6 S2 O4 113.08(15) . . ?
O6 S2 O5 112.51(15) . . ?
O4 S2 O5 113.44(14) . . ?
O6 S2 C24 105.23(14) . . ?
O4 S2 C24 105.26(14) . . ?
O5 S2 C24 106.45(14) . . ?
H1WA O1W H1WB 104(2) . . ?
C28 C27 H27C 109.5 . . ?
C28 C27 H27B 109.5 . . ?
H27C C27 H27B 109.5 . . ?
C28 C27 H27A 109.5 . . ?
H27C C27 H27A 109.5 . . ?
H27B C27 H27A 109.5 . . ?
O7 C28 C27 111.6(5) . . ?
O7 C28 H28B 109.3 . . ?
C27 C28 H28B 109.3 . . ?
O7 C28 H28A 109.3 . . ?
C27 C28 H28A 109.3 . . ?
H28B C28 H28A 108.0 . . ?
O7 C29 C30 108.3(4) . . ?
O7 C29 H29B 110.0 . . ?
C30 C29 H29B 110.0 . . ?
O7 C29 H29A 110.0 . . ?
C30 C29 H29A 110.0 . . ?
H29B C29 H29A 108.4 . . ?
C28 O7 C29 112.5(4) . . ?
C29 C30 H30C 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30C C30 H30B 109.5 . . ?
C29 C30 H30A 109.5 . . ?
H30C C30 H30A 109.5 . . ?
H30B C30 H30A 109.5 . . ?

_refine_diff_density_max         0.825
_refine_diff_density_min         -0.838
_refine_diff_density_rms         0.105

