# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_bob09
_database_code_depnum_ccdc_archive 'CCDC 2053805'
loop_
_audit_author_name
_audit_author_address
'Michel Giorgi'
;University Aix Marseille
France
;
_audit_update_record             
;
2021-01-04 deposited with the CCDC.	2021-05-17 downloaded from the CCDC.
;
_audit_creation_date             2021-01-04
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H21 Fe N9 S3, 2(Cl O4), C2 H3 N, H2 O'
_chemical_formula_sum            'C32 H26 Cl2 Fe N10 O9 S3'
_chemical_formula_weight         917.56
_chemical_melting_point          ?
_chemical_oxdiff_formula         'c30 h21 cl2 fe1 n9 o8 s2'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_symmetry_space_group_name_H-M_alt 'P -1'
_cell_length_a                   11.6635(11)
_cell_length_b                   12.2558(12)
_cell_length_c                   14.2597(15)
_cell_angle_alpha                86.615(8)
_cell_angle_beta                 80.055(9)
_cell_angle_gamma                74.102(8)
_cell_volume                     1930.8(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2993
_cell_measurement_temperature    295
_cell_measurement_theta_max      72.5160
_cell_measurement_theta_min      4.6620
_cell_oxdiff_angle_alpha         86.615(8)
_cell_oxdiff_angle_beta          80.055(9)
_cell_oxdiff_angle_gamma         74.102(8)
_cell_oxdiff_length_a            11.6635(11)
_cell_oxdiff_length_b            12.2558(12)
_cell_oxdiff_length_c            14.2597(15)
_cell_oxdiff_measurement_reflns_used 2993
_cell_oxdiff_volume              1930.8(3)
_shelx_estimated_absorpt_T_max   0.829
_shelx_estimated_absorpt_T_min   0.356
_exptl_absorpt_coefficient_mu    6.500
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.45504
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             936
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0463
_diffrn_reflns_av_unetI/netI     0.0743
_diffrn_reflns_Laue_measured_fraction_full 0.963
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9845
_diffrn_reflns_point_group_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        65.084
_diffrn_reflns_theta_max         65.084
_diffrn_reflns_theta_min         3.750
_diffrn_ambient_temperature      295
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3048
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -96.00   -2.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      -39.2646  125.0000 -120.0000 94

#__ type_ start__ end____ width___ exp.time_
  2 omega -113.00  -10.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      -39.2646  -57.0000   90.0000 103

#__ type_ start__ end____ width___ exp.time_
  3 omega  -50.00   36.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      -39.2646   38.0000 -120.0000 86

#__ type_ start__ end____ width___ exp.time_
  4 omega  -48.00   31.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      -39.2646   38.0000   30.0000 79

#__ type_ start__ end____ width___ exp.time_
  5 omega   83.00  178.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      107.6719   45.0000 -120.0000 95

#__ type_ start__ end____ width___ exp.time_
  6 omega   53.00   98.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      107.6719  -45.0000   60.0000 45

#__ type_ start__ end____ width___ exp.time_
  7 omega   52.00  177.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      107.6719   15.0000    0.0000 125

#__ type_ start__ end____ width___ exp.time_
  8 omega   31.00  109.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      107.6719  -94.0000  120.0000 78

#__ type_ start__ end____ width___ exp.time_
  9 omega   33.00   97.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      107.6719  -45.0000  -60.0000 64

#__ type_ start__ end____ width___ exp.time_
 10 omega   35.00  121.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      107.6719 -125.0000    0.0000 86

#__ type_ start__ end____ width___ exp.time_
 11 omega  101.00  178.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      107.6719  125.0000 -180.0000 77

#__ type_ start__ end____ width___ exp.time_
 12 omega   33.00  135.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      107.6719  -61.0000  150.0000 102
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0372851000
_diffrn_orient_matrix_UB_12      0.0866047000
_diffrn_orient_matrix_UB_13      -0.0794131000
_diffrn_orient_matrix_UB_21      -0.0631170000
_diffrn_orient_matrix_UB_22      0.0914912000
_diffrn_orient_matrix_UB_23      0.0754464000
_diffrn_orient_matrix_UB_31      0.1183327000
_diffrn_orient_matrix_UB_32      0.0348456000
_diffrn_orient_matrix_UB_33      -0.0058171000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3854
_reflns_number_total             6348
_reflns_odcompleteness_completeness 96.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.038
_refine_diff_density_min         -0.522
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     503
_refine_ls_number_reflns         6348
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1404
_refine_ls_R_factor_gt           0.0867
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0727P)²+8.5562P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1993
_refine_ls_wR_factor_ref         0.2325
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C22) = Uanis(C23) = Uanis(C24)
3.a Riding coordinates:
 O9(H9A,H9B)
3.b Aromatic/amide H refined with riding coordinates:
 N3(H3), N6(H6), N9(H9), C2(H2), C4(H4), C5(H5), C6(H6A), C10(H10), C11(H11),
 C13(H13), C14(H14), C15(H15), C16(H16), C1A(H1A), C20(H20), C25(H25), C24(H24),
  C23(H23), C22(H22), C29(H29), C30(H30)
3.c Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.85930(12) 0.78098(11) 0.27984(9) 0.0493(4) Uani 1 1 d . . . . .
S1 S 1.1756(2) 0.9255(2) 0.1154(2) 0.0759(7) Uani 1 1 d . . . . .
S2 S 0.8532(2) 0.6097(2) -0.01145(17) 0.0681(7) Uani 1 1 d . . . . .
S3 S 1.1595(3) 0.4442(2) 0.3589(2) 0.0796(8) Uani 1 1 d . . . . .
N1 N 0.9959(6) 0.8585(6) 0.1980(5) 0.0537(17) Uani 1 1 d . . . . .
N2 N 0.7534(6) 0.9472(5) 0.2364(5) 0.0494(16) Uani 1 1 d . . . . .
N3 N 0.7526(7) 1.1041(6) 0.1496(5) 0.0563(18) Uani 1 1 d . . . . .
H3 H 0.779395 1.153599 0.113786 0.068 Uiso 1 1 calc R U . . .
N4 N 0.8543(6) 0.6894(6) 0.1490(5) 0.0495(16) Uani 1 1 d . . . . .
N5 N 0.7105(6) 0.7087(6) 0.3219(5) 0.0523(17) Uani 1 1 d . . . . .
N6 N 0.5886(6) 0.6148(6) 0.2828(5) 0.0547(18) Uani 1 1 d . . . . .
H6 H 0.557616 0.578667 0.248527 0.066 Uiso 1 1 calc R U . . .
N7 N 1.0060(6) 0.6273(6) 0.3239(5) 0.0563(18) Uani 1 1 d . . . . .
N8 N 0.8928(6) 0.8250(6) 0.4155(5) 0.0552(18) Uani 1 1 d . . . . .
N9 N 0.9953(7) 0.7864(7) 0.5353(5) 0.067(2) Uani 1 1 d . . . . .
H9 H 1.045418 0.749924 0.571407 0.080 Uiso 1 1 calc R U . . .
C1 C 0.6348(8) 1.0127(7) 0.2389(6) 0.056(2) Uani 1 1 d . . . . .
C2 C 0.5263(9) 0.9942(9) 0.2865(7) 0.070(3) Uani 1 1 d . . . . .
H2 H 0.524948 0.930283 0.324779 0.084 Uiso 1 1 calc R U . . .
C4 C 0.4226(10) 1.0743(10) 0.2740(9) 0.087(3) Uani 1 1 d . . . . .
H4 H 0.349311 1.062652 0.303730 0.104 Uiso 1 1 calc R U . . .
C5 C 0.4204(11) 1.1725(10) 0.2193(9) 0.088(3) Uani 1 1 d . . . . .
H5 H 0.347419 1.224591 0.212703 0.105 Uiso 1 1 calc R U . . .
C6 C 0.5270(10) 1.1910(8) 0.1757(7) 0.071(3) Uani 1 1 d . . . . .
H6A H 0.527448 1.257216 0.140382 0.086 Uiso 1 1 calc R U . . .
C7 C 0.6332(9) 1.1121(7) 0.1840(6) 0.058(2) Uani 1 1 d . . . . .
C8 C 0.8211(8) 1.0062(7) 0.1811(5) 0.0464(19) Uani 1 1 d . . . . .
C9 C 0.9489(8) 0.9658(7) 0.1625(5) 0.0483(19) Uani 1 1 d . . . . .
C10 C 1.0345(9) 1.0149(9) 0.1163(7) 0.069(3) Uani 1 1 d . . . . .
H10 H 1.018487 1.087189 0.088931 0.083 Uiso 1 1 calc R U . . .
C11 C 1.1119(9) 0.8291(8) 0.1788(6) 0.063(2) Uani 1 1 d . . . . .
H11 H 1.157917 0.759563 0.198396 0.075 Uiso 1 1 calc R U . . .
C12 C 0.6247(8) 0.7018(7) 0.4013(6) 0.055(2) Uani 1 1 d . . . . .
C13 C 0.6097(10) 0.7406(9) 0.4942(7) 0.076(3) Uani 1 1 d . . . . .
H13 H 0.659907 0.780410 0.511784 0.091 Uiso 1 1 calc R U . . .
C14 C 0.5176(11) 0.7170(10) 0.5573(7) 0.084(3) Uani 1 1 d . . . . .
H14 H 0.505510 0.741498 0.619595 0.101 Uiso 1 1 calc R U . . .
C15 C 0.4407(11) 0.6581(10) 0.5333(8) 0.089(3) Uani 1 1 d . . . . .
H15 H 0.379698 0.643551 0.579430 0.107 Uiso 1 1 calc R U . . .
C16 C 0.4541(10) 0.6215(9) 0.4426(8) 0.075(3) Uani 1 1 d . . . . .
H16 H 0.401433 0.584457 0.425177 0.091 Uiso 1 1 calc R U . . .
C17 C 0.5486(7) 0.6414(7) 0.3775(6) 0.053(2) Uani 1 1 d . . . . .
C18 C 0.6847(7) 0.6555(6) 0.2539(6) 0.0461(18) Uani 1 1 d . . . . .
C19 C 0.7563(8) 0.6449(7) 0.1591(6) 0.053(2) Uani 1 1 d . . . . .
C1A C 0.7423(8) 0.5991(7) 0.0797(6) 0.054(2) Uani 1 1 d . . . . .
H1A H 0.680375 0.566250 0.075468 0.065 Uiso 1 1 calc R U . . .
C20 C 0.9129(8) 0.6758(8) 0.0625(6) 0.058(2) Uani 1 1 d . . . . .
H20 H 0.982037 0.700306 0.042312 0.070 Uiso 1 1 calc R U . . .
C21 C 0.8544(8) 0.9146(8) 0.4743(7) 0.061(2) Uani 1 1 d . . . . .
C26 C 0.9158(8) 0.8969(7) 0.5517(6) 0.052(2) Uani 1 1 d . . . . .
C25 C 0.8993(10) 0.9722(9) 0.6221(7) 0.078(3) Uani 1 1 d . . . . .
H25 H 0.943669 0.956762 0.671851 0.093 Uiso 1 1 calc R U . . .
C24 C 0.8126(11) 1.0730(9) 0.6151(7) 0.0815(18) Uani 1 1 d . . . . .
H24 H 0.793848 1.129167 0.660684 0.098 Uiso 1 1 calc R U . . .
C23 C 0.7595(11) 1.0851(9) 0.5429(7) 0.0815(18) Uani 1 1 d . . . . .
H23 H 0.703610 1.155327 0.540161 0.098 Uiso 1 1 calc R U . . .
C22 C 0.7672(11) 1.0169(9) 0.4689(7) 0.0815(18) Uani 1 1 d . . . . .
H22 H 0.720186 1.036243 0.420936 0.098 Uiso 1 1 calc R U . . .
C27 C 0.9779(7) 0.7487(7) 0.4522(6) 0.0489(19) Uani 1 1 d . . . . .
C28 C 1.0393(8) 0.6410(8) 0.4098(6) 0.060(2) Uani 1 1 d . . . . .
C29 C 1.1196(8) 0.5531(8) 0.4392(6) 0.060(2) Uani 1 1 d . . . . .
H29 H 1.150318 0.550350 0.495488 0.072 Uiso 1 1 calc R U . . .
C30 C 1.0628(8) 0.5255(7) 0.2889(6) 0.055(2) Uani 1 1 d . . . . .
H30 H 1.051085 0.500584 0.231850 0.066 Uiso 1 1 calc R U . . .
Cl2 Cl 0.3819(2) 0.5551(2) 0.14217(18) 0.0708(7) Uani 1 1 d . . . . .
O5 O 0.3812(9) 0.6434(8) 0.0740(7) 0.128(3) Uani 1 1 d . . . . .
O6 O 0.3276(8) 0.6060(7) 0.2324(6) 0.103(3) Uani 1 1 d . . . . .
O7 O 0.5020(6) 0.4957(7) 0.1462(6) 0.098(3) Uani 1 1 d . . . . .
O8 O 0.3177(8) 0.4834(9) 0.1185(6) 0.121(3) Uani 1 1 d . . . . .
Cl1 Cl 0.8546(2) 0.3351(2) 0.26430(16) 0.0701(7) Uani 1 1 d . . . . .
O1 O 0.7379(7) 0.3606(8) 0.2346(6) 0.106(3) Uani 1 1 d . . . . .
O2 O 0.8482(8) 0.4020(8) 0.3435(5) 0.101(3) Uani 1 1 d . . . . .
O3 O 0.9357(10) 0.3574(11) 0.1898(7) 0.150(5) Uani 1 1 d . . . . .
O4 O 0.8841(11) 0.2221(7) 0.2908(8) 0.150(4) Uani 1 1 d . . . . .
N10 N 0.7154(11) 0.8991(9) 0.0055(8) 0.105(3) Uani 1 1 d . . . . .
C31 C 0.5130(11) 0.8556(13) 0.0702(11) 0.124(5) Uani 1 1 d . . . . .
H31A H 0.502884 0.797559 0.032487 0.186 Uiso 1 1 calc R U . . .
H31B H 0.448190 0.923051 0.066969 0.186 Uiso 1 1 calc R U . . .
H31C H 0.512111 0.829882 0.135143 0.186 Uiso 1 1 calc R U . . .
C32 C 0.6271(12) 0.8802(10) 0.0339(9) 0.083(3) Uani 1 1 d . . . . .
O9 O 1.1849(7) 0.7140(5) -0.0358(4) 0.077(2) Uani 1 1 d . . . . .
H9A H 1.178944 0.679730 -0.083654 0.116 Uiso 1 1 d R U . . .
H9B H 1.253583 0.679050 -0.021614 0.116 Uiso 1 1 d 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 N1 2.204(7) . ?
Fe1 N2 2.190(7) . ?
Fe1 N4 2.250(6) . ?
Fe1 N5 2.139(7) . ?
Fe1 N7 2.310(8) . ?
Fe1 N8 2.165(7) . ?
S1 C10 1.707(11) . ?
S1 C11 1.700(10) . ?
S2 C1A 1.695(9) . ?
S2 C20 1.707(8) . ?
S3 C29 1.722(9) . ?
S3 C30 1.707(9) . ?
N1 C9 1.381(10) . ?
N1 C11 1.285(11) . ?
N2 C1 1.391(11) . ?
N2 C8 1.341(10) . ?
N3 H3 0.8600 . ?
N3 C7 1.372(11) . ?
N3 C8 1.347(10) . ?
N4 C19 1.379(10) . ?
N4 C20 1.300(11) . ?
N5 C12 1.391(11) . ?
N5 C18 1.318(9) . ?
N6 H6 0.8600 . ?
N6 C17 1.378(11) . ?
N6 C18 1.341(10) . ?
N7 C28 1.379(11) . ?
N7 C30 1.323(11) . ?
N8 C21 1.349(11) . ?
N8 C27 1.322(10) . ?
N9 H9 0.8600 . ?
N9 C26 1.422(11) . ?
N9 C27 1.363(10) . ?
C1 C2 1.398(13) . ?
C1 C7 1.407(12) . ?
C2 H2 0.9300 . ?
C2 C4 1.365(14) . ?
C4 H4 0.9300 . ?
C4 C5 1.391(16) . ?
C5 H5 0.9300 . ?
C5 C6 1.362(15) . ?
C6 H6A 0.9300 . ?
C6 C7 1.365(13) . ?
C8 C9 1.418(12) . ?
C9 C10 1.360(12) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 C13 1.399(12) . ?
C12 C17 1.395(11) . ?
C13 H13 0.9300 . ?
C13 C14 1.362(14) . ?
C14 H14 0.9300 . ?
C14 C15 1.390(15) . ?
C15 H15 0.9300 . ?
C15 C16 1.363(15) . ?
C16 H16 0.9300 . ?
C16 C17 1.379(13) . ?
C18 C19 1.453(11) . ?
C19 C1A 1.346(11) . ?
C1A H1A 0.9300 . ?
C20 H20 0.9300 . ?
C21 C26 1.391(12) . ?
C21 C22 1.389(14) . ?
C26 C25 1.358(12) . ?
C25 H25 0.9300 . ?
C25 C24 1.376(14) . ?
C24 H24 0.9300 . ?
C24 C23 1.271(13) . ?
C23 H23 0.9300 . ?
C23 C22 1.360(13) . ?
C22 H22 0.9300 . ?
C27 C28 1.431(12) . ?
C28 C29 1.320(12) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
Cl2 O5 1.411(9) . ?
Cl2 O6 1.429(8) . ?
Cl2 O7 1.400(7) . ?
Cl2 O8 1.389(7) . ?
Cl1 O1 1.442(8) . ?
Cl1 O2 1.413(7) . ?
Cl1 O3 1.363(9) . ?
Cl1 O4 1.379(9) . ?
N10 C32 1.120(14) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C31 C32 1.447(17) . ?
O9 H9A 0.8452 . ?
O9 H9B 0.8505 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Fe1 N4 90.2(2) . . ?
N1 Fe1 N7 92.0(3) . . ?
N2 Fe1 N1 76.1(3) . . ?
N2 Fe1 N4 95.7(2) . . ?
N2 Fe1 N7 166.6(2) . . ?
N4 Fe1 N7 90.5(2) . . ?
N5 Fe1 N1 164.1(2) . . ?
N5 Fe1 N2 96.6(3) . . ?
N5 Fe1 N4 76.3(2) . . ?
N5 Fe1 N7 96.5(3) . . ?
N5 Fe1 N8 102.1(3) . . ?
N8 Fe1 N1 93.1(2) . . ?
N8 Fe1 N2 99.6(3) . . ?
N8 Fe1 N4 164.7(3) . . ?
N8 Fe1 N7 74.5(3) . . ?
C11 S1 C10 89.1(5) . . ?
C1A S2 C20 89.5(4) . . ?
C30 S3 C29 89.6(4) . . ?
C9 N1 Fe1 114.3(5) . . ?
C11 N1 Fe1 134.5(6) . . ?
C11 N1 C9 111.1(8) . . ?
C1 N2 Fe1 141.8(6) . . ?
C8 N2 Fe1 112.9(5) . . ?
C8 N2 C1 105.0(7) . . ?
C7 N3 H3 125.5 . . ?
C8 N3 H3 125.5 . . ?
C8 N3 C7 109.1(7) . . ?
C19 N4 Fe1 112.5(5) . . ?
C20 N4 Fe1 136.8(6) . . ?
C20 N4 C19 110.2(7) . . ?
C12 N5 Fe1 139.6(5) . . ?
C18 N5 Fe1 114.9(6) . . ?
C18 N5 C12 105.4(7) . . ?
C17 N6 H6 126.3 . . ?
C18 N6 H6 126.3 . . ?
C18 N6 C17 107.4(7) . . ?
C28 N7 Fe1 113.5(6) . . ?
C30 N7 Fe1 135.4(6) . . ?
C30 N7 C28 111.0(8) . . ?
C21 N8 Fe1 137.5(7) . . ?
C27 N8 Fe1 115.2(5) . . ?
C27 N8 C21 107.2(7) . . ?
C26 N9 H9 126.1 . . ?
C27 N9 H9 126.1 . . ?
C27 N9 C26 107.8(7) . . ?
N2 C1 C2 130.4(9) . . ?
N2 C1 C7 109.8(8) . . ?
C2 C1 C7 119.8(9) . . ?
C1 C2 H2 121.6 . . ?
C4 C2 C1 116.8(10) . . ?
C4 C2 H2 121.6 . . ?
C2 C4 H4 118.2 . . ?
C2 C4 C5 123.6(12) . . ?
C5 C4 H4 118.2 . . ?
C4 C5 H5 120.5 . . ?
C6 C5 C4 118.9(11) . . ?
C6 C5 H5 120.5 . . ?
C5 C6 H6A 120.1 . . ?
C5 C6 C7 119.8(10) . . ?
C7 C6 H6A 120.1 . . ?
N3 C7 C1 104.6(8) . . ?
C6 C7 N3 134.4(9) . . ?
C6 C7 C1 121.0(10) . . ?
N2 C8 N3 111.6(7) . . ?
N2 C8 C9 121.3(7) . . ?
N3 C8 C9 127.1(7) . . ?
N1 C9 C8 115.2(7) . . ?
C10 C9 N1 113.6(8) . . ?
C10 C9 C8 131.2(8) . . ?
S1 C10 H10 124.7 . . ?
C9 C10 S1 110.6(7) . . ?
C9 C10 H10 124.7 . . ?
S1 C11 H11 122.2 . . ?
N1 C11 S1 115.6(7) . . ?
N1 C11 H11 122.2 . . ?
N5 C12 C13 130.8(8) . . ?
N5 C12 C17 108.8(7) . . ?
C17 C12 C13 120.4(9) . . ?
C12 C13 H13 121.8 . . ?
C14 C13 C12 116.3(10) . . ?
C14 C13 H13 121.8 . . ?
C13 C14 H14 118.3 . . ?
C13 C14 C15 123.3(10) . . ?
C15 C14 H14 118.3 . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.4(10) . . ?
C16 C15 H15 119.8 . . ?
C15 C16 H16 121.2 . . ?
C15 C16 C17 117.7(10) . . ?
C17 C16 H16 121.2 . . ?
N6 C17 C12 105.6(7) . . ?
N6 C17 C16 132.6(8) . . ?
C16 C17 C12 121.8(9) . . ?
N5 C18 N6 112.7(7) . . ?
N5 C18 C19 121.3(7) . . ?
N6 C18 C19 126.0(7) . . ?
N4 C19 C18 114.5(7) . . ?
C1A C19 N4 114.9(8) . . ?
C1A C19 C18 130.6(8) . . ?
S2 C1A H1A 124.7 . . ?
C19 C1A S2 110.6(6) . . ?
C19 C1A H1A 124.7 . . ?
S2 C20 H20 122.6 . . ?
N4 C20 S2 114.9(7) . . ?
N4 C20 H20 122.6 . . ?
N8 C21 C26 111.5(8) . . ?
N8 C21 C22 130.8(9) . . ?
C22 C21 C26 117.7(8) . . ?
C21 C26 N9 102.9(7) . . ?
C25 C26 N9 131.6(8) . . ?
C25 C26 C21 125.5(9) . . ?
C26 C25 H25 122.1 . . ?
C26 C25 C24 115.7(9) . . ?
C24 C25 H25 122.1 . . ?
C25 C24 H24 121.9 . . ?
C23 C24 C25 116.3(10) . . ?
C23 C24 H24 121.9 . . ?
C24 C23 H23 113.3 . . ?
C24 C23 C22 133.5(12) . . ?
C22 C23 H23 113.3 . . ?
C21 C22 H22 124.4 . . ?
C23 C22 C21 111.3(10) . . ?
C23 C22 H22 124.4 . . ?
N8 C27 N9 110.6(7) . . ?
N8 C27 C28 123.3(7) . . ?
N9 C27 C28 126.1(7) . . ?
N7 C28 C27 113.4(8) . . ?
C29 C28 N7 115.2(9) . . ?
C29 C28 C27 131.4(8) . . ?
S3 C29 H29 124.6 . . ?
C28 C29 S3 110.7(7) . . ?
C28 C29 H29 124.6 . . ?
S3 C30 H30 123.3 . . ?
N7 C30 S3 113.5(7) . . ?
N7 C30 H30 123.3 . . ?
O5 Cl2 O6 107.6(6) . . ?
O7 Cl2 O5 108.5(6) . . ?
O7 Cl2 O6 108.9(5) . . ?
O8 Cl2 O5 110.4(6) . . ?
O8 Cl2 O6 110.4(5) . . ?
O8 Cl2 O7 110.9(6) . . ?
O2 Cl1 O1 109.9(5) . . ?
O3 Cl1 O1 108.4(6) . . ?
O3 Cl1 O2 110.5(6) . . ?
O3 Cl1 O4 111.7(8) . . ?
O4 Cl1 O1 107.1(6) . . ?
O4 Cl1 O2 109.2(6) . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
C32 C31 H31C 109.5 . . ?
N10 C32 C31 179.7(16) . . ?
H9A O9 H9B 104.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N1 C9 C8 -2.5(8) . . . . ?
Fe1 N1 C9 C10 176.9(6) . . . . ?
Fe1 N1 C11 S1 -177.0(4) . . . . ?
Fe1 N2 C1 C2 8.5(15) . . . . ?
Fe1 N2 C1 C7 -172.5(6) . . . . ?
Fe1 N2 C8 N3 175.3(5) . . . . ?
Fe1 N2 C8 C9 -5.6(9) . . . . ?
Fe1 N4 C19 C18 -6.2(8) . . . . ?
Fe1 N4 C19 C1A 173.6(6) . . . . ?
Fe1 N4 C20 S2 -171.6(5) . . . . ?
Fe1 N5 C12 C13 -4.2(16) . . . . ?
Fe1 N5 C12 C17 178.2(7) . . . . ?
Fe1 N5 C18 N6 -178.0(5) . . . . ?
Fe1 N5 C18 C19 1.9(10) . . . . ?
Fe1 N7 C28 C27 -1.4(9) . . . . ?
Fe1 N7 C28 C29 177.5(6) . . . . ?
Fe1 N7 C30 S3 -176.7(4) . . . . ?
Fe1 N8 C21 C26 -175.8(6) . . . . ?
Fe1 N8 C21 C22 4.0(17) . . . . ?
Fe1 N8 C27 N9 177.5(5) . . . . ?
Fe1 N8 C27 C28 -3.9(11) . . . . ?
N1 C9 C10 S1 0.9(9) . . . . ?
N2 C1 C2 C4 -179.2(9) . . . . ?
N2 C1 C7 N3 -0.2(9) . . . . ?
N2 C1 C7 C6 -179.5(8) . . . . ?
N2 C8 C9 N1 5.6(10) . . . . ?
N2 C8 C9 C10 -173.7(8) . . . . ?
N3 C8 C9 N1 -175.5(7) . . . . ?
N3 C8 C9 C10 5.2(14) . . . . ?
N4 C19 C1A S2 0.3(10) . . . . ?
N5 C12 C13 C14 -178.0(10) . . . . ?
N5 C12 C17 N6 -1.2(9) . . . . ?
N5 C12 C17 C16 -179.7(8) . . . . ?
N5 C18 C19 N4 3.1(11) . . . . ?
N5 C18 C19 C1A -176.7(9) . . . . ?
N6 C18 C19 N4 -176.9(7) . . . . ?
N6 C18 C19 C1A 3.3(15) . . . . ?
N7 C28 C29 S3 -0.2(10) . . . . ?
N8 C21 C26 N9 -0.6(10) . . . . ?
N8 C21 C26 C25 178.6(9) . . . . ?
N8 C21 C22 C23 -178.4(10) . . . . ?
N8 C27 C28 N7 3.6(12) . . . . ?
N8 C27 C28 C29 -175.1(9) . . . . ?
N9 C26 C25 C24 -179.9(10) . . . . ?
N9 C27 C28 N7 -178.0(8) . . . . ?
N9 C27 C28 C29 3.3(16) . . . . ?
C1 N2 C8 N3 0.4(8) . . . . ?
C1 N2 C8 C9 179.4(7) . . . . ?
C1 C2 C4 C5 -1.6(17) . . . . ?
C2 C1 C7 N3 178.8(8) . . . . ?
C2 C1 C7 C6 -0.5(13) . . . . ?
C2 C4 C5 C6 -0.3(18) . . . . ?
C4 C5 C6 C7 1.9(16) . . . . ?
C5 C6 C7 N3 179.5(10) . . . . ?
C5 C6 C7 C1 -1.5(14) . . . . ?
C7 N3 C8 N2 -0.6(9) . . . . ?
C7 N3 C8 C9 -179.5(7) . . . . ?
C7 C1 C2 C4 2.0(14) . . . . ?
C8 N2 C1 C2 -179.0(9) . . . . ?
C8 N2 C1 C7 -0.1(8) . . . . ?
C8 N3 C7 C1 0.5(9) . . . . ?
C8 N3 C7 C6 179.6(9) . . . . ?
C8 C9 C10 S1 -179.9(7) . . . . ?
C9 N1 C11 S1 -0.9(9) . . . . ?
C10 S1 C11 N1 1.2(7) . . . . ?
C11 S1 C10 C9 -1.1(7) . . . . ?
C11 N1 C9 C8 -179.4(7) . . . . ?
C11 N1 C9 C10 0.0(10) . . . . ?
C12 N5 C18 N6 0.2(9) . . . . ?
C12 N5 C18 C19 -179.8(7) . . . . ?
C12 C13 C14 C15 -0.2(18) . . . . ?
C13 C12 C17 N6 -179.1(8) . . . . ?
C13 C12 C17 C16 2.4(14) . . . . ?
C13 C14 C15 C16 -1(2) . . . . ?
C14 C15 C16 C17 2.3(18) . . . . ?
C15 C16 C17 N6 178.7(10) . . . . ?
C15 C16 C17 C12 -3.2(15) . . . . ?
C17 N6 C18 N5 -1.0(9) . . . . ?
C17 N6 C18 C19 179.0(8) . . . . ?
C17 C12 C13 C14 -0.6(15) . . . . ?
C18 N5 C12 C13 178.2(10) . . . . ?
C18 N5 C12 C17 0.6(9) . . . . ?
C18 N6 C17 C12 1.3(9) . . . . ?
C18 N6 C17 C16 179.6(10) . . . . ?
C18 C19 C1A S2 -179.9(7) . . . . ?
C19 N4 C20 S2 0.3(9) . . . . ?
C1A S2 C20 N4 -0.1(7) . . . . ?
C20 S2 C1A C19 -0.1(7) . . . . ?
C20 N4 C19 C18 179.8(7) . . . . ?
C20 N4 C19 C1A -0.4(11) . . . . ?
C21 N8 C27 N9 0.7(10) . . . . ?
C21 N8 C27 C28 179.3(8) . . . . ?
C21 C26 C25 C24 1.1(16) . . . . ?
C26 N9 C27 N8 -1.1(10) . . . . ?
C26 N9 C27 C28 -179.6(8) . . . . ?
C26 C21 C22 C23 1.4(14) . . . . ?
C26 C25 C24 C23 -1.3(17) . . . . ?
C25 C24 C23 C22 2(2) . . . . ?
C24 C23 C22 C21 -2(2) . . . . ?
C22 C21 C26 N9 179.5(9) . . . . ?
C22 C21 C26 C25 -1.2(15) . . . . ?
C27 N8 C21 C26 0.0(10) . . . . ?
C27 N8 C21 C22 179.8(10) . . . . ?
C27 N9 C26 C21 1.0(9) . . . . ?
C27 N9 C26 C25 -178.2(10) . . . . ?
C27 C28 C29 S3 178.5(8) . . . . ?
C28 N7 C30 S3 -0.8(10) . . . . ?
C29 S3 C30 N7 0.6(7) . . . . ?
C30 S3 C29 C28 -0.2(7) . . . . ?
C30 N7 C28 C27 -178.3(8) . . . . ?
C30 N7 C28 C29 0.6(11) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
