# Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics.
# This journal is © the Owner Societies 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# 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 
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data_FePy3OMe_HFDF_363k_Xray
_database_code_depnum_ccdc_archive 'CCDC 2174214'
loop_
_audit_author_name
_audit_author_address
'Takumi Nakanishi'
;Kyushu University
Japan
;
_audit_update_record             
;
2022-05-23 deposited with the CCDC.	2023-04-13 downloaded from the CCDC.
;
_audit_creation_date             2022-05-23
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H32 Fe N8 O4, 2(C3 F6 N O4 S2)'
_chemical_formula_sum            'C44 H32 F12 Fe N10 O12 S4'
_chemical_formula_weight         1304.88
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   17.9201(10)
_cell_length_b                   18.1588(7)
_cell_length_c                   18.7085(11)
_cell_angle_alpha                90
_cell_angle_beta                 119.419(8)
_cell_angle_gamma                90
_cell_volume                     5302.9(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10413
_cell_measurement_temperature    363.15
_cell_measurement_theta_max      21.7910
_cell_measurement_theta_min      2.1470
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.554
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82428
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.41a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic blackish green'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   blackish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.634
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2640
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-13 -9 25 0.1471
-1 -23 -9 0.1005
-12 -10 24 0.1426
15 -14 6 0.0613
14 8 -25 0.0902
-22 4 1 0.0570
16 -17 0 0.0677
-6 24 10 0.0886
4 25 -1 0.0713
-1 23 10 0.0780
14 20 -2 0.0593
11 19 7 0.0615
-11 -19 -6 0.1068
13 -8 12 0.0592
22 -4 -2 0.0781
5 -25 1 0.0964
10 -23 -10 0.0917
14 -12 -23 0.0851
0 -18 -17 0.0825
9 -3 -26 0.0927
-11 -9 -13 0.0693
-16 19 1 0.0733
11 20 -16 0.0849

_exptl_crystal_size_max          0.239
_exptl_crystal_size_mid          0.178
_exptl_crystal_size_min          0.135
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0212
_diffrn_reflns_av_unetI/netI     0.0193
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            43985
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.375
_diffrn_reflns_theta_min         2.179
_diffrn_ambient_temperature      363.15
_diffrn_detector_area_resol_mean 5.811
_diffrn_detector_type            'HPC area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -46.00 -10.00   0.50   38.07    --    5.00  45.00 -11.60   72
  2  ω    -96.00   5.00   0.50   38.07    --  -15.80  45.00  90.00  202
  3  ω     38.00  73.00   0.50   38.07    --  -15.80  45.00  90.00   70
  4  ω    -86.00 -60.00   0.50   38.07    --  -15.80  45.00 150.00   52
  5  ω     22.00  48.00   0.50   38.07    --  -15.80  45.00 150.00   52
  6  ω   -104.00  68.00   0.50   38.07    --  -15.80  45.00  30.00  344
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6210
_reflns_number_total             9705
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.41a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.41.41a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.41.41a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.684
_refine_diff_density_min         -1.056
_refine_diff_density_rms         0.139
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.791
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1040
_refine_ls_number_reflns         9705
_refine_ls_number_restraints     1121
_refine_ls_R_factor_all          0.1802
_refine_ls_R_factor_gt           0.1527
_refine_ls_restrained_S_all      1.865
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4202
_refine_ls_wR_factor_ref         0.4444
_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
2. Restrained distances
 S2-N9 = S1-N9 = S3-N10 = S4-N10
 1.58 with sigma of 0.02
 C43-C42 = C44-C43 = C40-C39 = C41-C40
 1.54 with sigma of 0.02
 S3-C42 = S4-C44 = S2-C41 = S1-C39
 1.83 with sigma of 0.02
 F8-C42 = F7-C42 = F10-C43 = F9-C43 = F11-C44 = F12-C44 = F5-C41 = F6-C41 = F3-
 C40 = F4-C40 = F1-C39 = F2-C39
 1.34 with sigma of 0.02
 S3-O10 = S3-O9 = S4-O12 = S4-O11 = S1-O6 = S2-O8 = S2-O7 = S1-O5
 1.43 with sigma of 0.02
 F7-S3 = F12-S4
 2.61 with sigma of 0.01
 F8-S3 = F11-S4
 2.61 with sigma of 0.01
 F8-C43
 2.35 with sigma of 0.01
 F7-C43
 2.35 with sigma of 0.01
 F9-C42
 2.35 with sigma of 0.01
 S1-S2 = S3-S4
 2.73 with sigma of 0.01
 C42-C44 = C39-C41
 2.6 with sigma of 0.01
 N9-C39 = C42-N10
 2.63 with sigma of 0.01
 N10-C44 = N9-C41
 2.63 with sigma of 0.01
 C40-S1 = C43-S4
 2.83 with sigma of 0.01
 S2-C40 = S3-C43
 2.83 with sigma of 0.01
 F1-F2 = F3-F4 = F6-F5 = F12-F11 = F9-F10 = F7-F8
 2.15 with sigma of 0.01
 F5-S2 = F1-S1
 2.61 with sigma of 0.01
 F2-S1 = F6-S2
 2.61 with sigma of 0.01
 F1-C40
 2.35 with sigma of 0.01
 F2-C40
 2.35 with sigma of 0.01
 C39-F4
 2.35 with sigma of 0.01
 C39-F3
 2.35 with sigma of 0.01
 C40-F5
 2.35 with sigma of 0.01
 C40-F6
 2.35 with sigma of 0.01
 F4-C41
 2.35 with sigma of 0.01
 O5-O6 = O8-O7 = O11-O12 = O9-O10
 2.45 with sigma of 0.01
 O7-N9
 2.45 with sigma of 0.01
 O7-C41
 2.6 with sigma of 0.01
 S1-O6 \\sim S1A-O6A
 with sigma of 0.02
 S1-O5 \\sim S1A-O5A
 with sigma of 0.02
 S1-C39 \\sim S1A-C39A
 with sigma of 0.02
 S2-O8 \\sim S2A-O8A
 with sigma of 0.02
 S2-O7 \\sim S2A-O7A
 with sigma of 0.02
 S2-C41 \\sim S2A-C41A
 with sigma of 0.02
 F6-C41 \\sim F6A-C41A
 with sigma of 0.02
 F2-C39 \\sim F2A-C39A
 with sigma of 0.02
 S1-S2 \\sim S1A-S2A
 with sigma of 0.01
 S1-F1 \\sim S1A-F1A
 with sigma of 0.01
 S1-F2 \\sim S1A-F2A
 with sigma of 0.01
 S2-F5 \\sim S2A-F5A
 with sigma of 0.01
 S2-F6 \\sim S2A-F6A
 with sigma of 0.01
 F5-F6 \\sim F5A-F6A
 with sigma of 0.01
 F5-F1 \\sim F5A-F1A
 with sigma of 0.01
 F5-F3 \\sim F5A-F3A
 with sigma of 0.01
 F5-C39 \\sim F5A-C39A
 with sigma of 0.01
 F5-C41 \\sim F5A-C41A
 with sigma of 0.01
 F1-F3 \\sim F1A-F3A
 with sigma of 0.01
 F1-F2 \\sim F1A-F2A
 with sigma of 0.01
 F1-C39 \\sim F1A-C39A
 with sigma of 0.01
 F1-C41 \\sim F1A-C41A
 with sigma of 0.01
 F4-F3 \\sim F4A-F3A
 with sigma of 0.01
 F4-C39 \\sim F4A-C39A
 with sigma of 0.01
 F4-C41 \\sim F4A-C41A
 with sigma of 0.01
 F3-C39 \\sim F3A-C39A
 with sigma of 0.01
 F3-C41 \\sim F3A-C41A
 with sigma of 0.01
 O6-O5 \\sim O6A-O5A
 with sigma of 0.01
 O6-C39 \\sim O6A-C39A
 with sigma of 0.01
 O5-C39 \\sim O5A-C39A
 with sigma of 0.01
 O8-O7 \\sim O8A-O7A
 with sigma of 0.01
 O8-C41 \\sim O8A-C41A
 with sigma of 0.01
 O7-C41 \\sim O7A-C41A
 with sigma of 0.01
 C39-C41 \\sim C39A-C41A
 with sigma of 0.01
 F4-C40 \\sim F4A-C40A
 with sigma of 0.02
 S1-C40 \\sim S1A-C40A
 with sigma of 0.01
 S2-C40 \\sim S2A-C40A
 with sigma of 0.01
 F5-C40 \\sim F5A-C40A
 with sigma of 0.01
 F6-C40 \\sim F6A-C40A
 with sigma of 0.01
 F1-C40 \\sim F1A-C40A
 with sigma of 0.01
 F3-C40 \\sim F3A-C40A
 with sigma of 0.01
 F2-C40 \\sim F2A-C40A
 with sigma of 0.01
 C39-C40 \\sim C39A-C40A
 with sigma of 0.01
 C40-C41 \\sim C40A-C41A
 with sigma of 0.01
 S4-O11 \\sim S4A-O11A
 with sigma of 0.02
 S4-N10 \\sim S4A-N10A
 with sigma of 0.02
 S4-O12 \\sim S4A-O12A
 with sigma of 0.02
 S4-C44 \\sim S4A-C44A
 with sigma of 0.02
 S3-O9 \\sim S3A-O9A
 with sigma of 0.02
 S3-O10 \\sim S3A-O10A
 with sigma of 0.02
 S3-N10 \\sim S3A-N10A
 with sigma of 0.02
 S3-C42 \\sim S3A-C42A
 with sigma of 0.02
 F11-C44 \\sim F11A-C44A
 with sigma of 0.02
 F12-C44 \\sim F12A-C44A
 with sigma of 0.02
 F9-C43 \\sim F9A-C43A
 with sigma of 0.02
 F8-C42 \\sim F8A-C42A
 with sigma of 0.02
 F10-C43 \\sim F10A-C43A
 with sigma of 0.02
 F7-C42 \\sim F7A-C42A
 with sigma of 0.02
 C44-C43 \\sim C44A-C43A
 with sigma of 0.02
 C43-C42 \\sim C43A-C42A
 with sigma of 0.02
 S4-S3 \\sim S4A-S3A
 with sigma of 0.04
 S4-F11 \\sim S4A-F11A
 with sigma of 0.04
 S4-F12 \\sim S4A-F12A
 with sigma of 0.04
 S4-C43 \\sim S4A-C43A
 with sigma of 0.04
 S3-F8 \\sim S3A-F8A
 with sigma of 0.04
 S3-F7 \\sim S3A-F7A
 with sigma of 0.04
 S3-C43 \\sim S3A-C43A
 with sigma of 0.04
 F11-F12 \\sim F11A-F12A
 with sigma of 0.04
 F11-C43 \\sim F11A-C43A
 with sigma of 0.04
 F12-C43 \\sim F12A-C43A
 with sigma of 0.04
 F9-F10 \\sim F9A-F10A
 with sigma of 0.04
 F9-C44 \\sim F9A-C44A
 with sigma of 0.04
 F9-C42 \\sim F9A-C42A
 with sigma of 0.04
 F8-F7 \\sim F8A-F7A
 with sigma of 0.04
 F8-C43 \\sim F8A-C43A
 with sigma of 0.04
 F10-C44 \\sim F10A-C44A
 with sigma of 0.04
 F10-C42 \\sim F10A-C42A
 with sigma of 0.04
 O9-O10 \\sim O9A-O10A
 with sigma of 0.04
 O9-N10 \\sim O9A-N10A
 with sigma of 0.04
 O9-C42 \\sim O9A-C42A
 with sigma of 0.04
 O10-N10 \\sim O10A-N10A
 with sigma of 0.04
 O10-C42 \\sim O10A-C42A
 with sigma of 0.04
 O11-N10 \\sim O11A-N10A
 with sigma of 0.04
 O11-O12 \\sim O11A-O12A
 with sigma of 0.04
 O11-C44 \\sim O11A-C44A
 with sigma of 0.04
 F7-C43 \\sim F7A-C43A
 with sigma of 0.04
 N10-O12 \\sim N10A-O12A
 with sigma of 0.04
 N10-C44 \\sim N10A-C44A
 with sigma of 0.04
 N10-C42 \\sim N10A-C42A
 with sigma of 0.04
 O12-C44 \\sim O12A-C44A
 with sigma of 0.04
 C44-C42 \\sim C44A-C42A
 with sigma of 0.04
 S1-N9 \\sim S1A-N9A
 with sigma of 0.02
 S2-N9 \\sim S2A-N9A
 with sigma of 0.02
 O6-N9 \\sim O6A-N9A
 with sigma of 0.01
 O5-N9 \\sim O5A-N9A
 with sigma of 0.01
 O8-N9 \\sim O8A-N9A
 with sigma of 0.01
 O7-N9 \\sim O7A-N9A
 with sigma of 0.01
 N9-C39 \\sim N9A-C39A
 with sigma of 0.01
 N9-C41 \\sim N9A-C41A
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
F10 \\sim S4 \\sim O11 \\sim N10 \\sim O12 \\sim C44 \\sim S3 \\sim F11 \\sim
F12 \\sim C43 \\sim O9 \\sim O10 \\sim C42 \\sim F9 \\sim F8 \\sim F7: within
2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
N9 \\sim S1 \\sim O6 \\sim O5 \\sim C39 \\sim S2 \\sim F1 \\sim F2 \\sim C40
\\sim O8 \\sim O7 \\sim C41 \\sim F4 \\sim F3 \\sim F5 \\sim F6: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
N10A \\sim C43A \\sim F9A \\sim C44A \\sim C42A \\sim F10A \\sim S4A \\sim F11A
\\sim F12A \\sim S3A \\sim F8A \\sim F7A \\sim O11A \\sim O12A \\sim O9A \\sim
O10A: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within
2A
N9A \\sim S1A \\sim S2A \\sim O6A \\sim O5A \\sim C39A \\sim O8A \\sim O7A
\\sim C41A \\sim F1A \\sim F2A \\sim C40A \\sim F5A \\sim F6A \\sim F4A \\sim
F3A: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
4. Rigid body (RIGU) restrains
 F12, S4, O11, N10, O12, C44, S3, F11, C43, O9, O10, C42, F9, F10, F8, F7
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N9, S1, O6, O5, C39, S2, F1, F2, C40, O8, O7, C41, F4, F3, F5, F6
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N10, S4, O11, O12, C44, S3, F11, F12, C43, O9, O10, C42, F9, F10, F8, F7
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N10A, C43A, F9A, C44A, C42A, F10A, S4A, F11A, F12A, S3A, F8A, F7A, O11A, O12A,
  O9A, O10A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N9A, S1A, S2A, O6A, O5A, C39A, O8A, O7A, C41A, F1A, F2A, C40A, F5A, F6A, F4A,
 F3A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(N9A)=Sof(S1A)=Sof(O6A)=Sof(O5A)=Sof(C39A)=Sof(S2A)=Sof(F1A)=Sof(F2A)=
 Sof(C40A)=Sof(O8A)=Sof(O7A)=Sof(C41A)=Sof(F4A)=Sof(F3A)=Sof(F5A)=Sof(F6A)=1-
 FVAR(1)
 Sof(S1)=Sof(S2)=Sof(F5)=Sof(F6)=Sof(F1)=Sof(F4)=Sof(F3)=Sof(F2)=Sof(O6)=
 Sof(O5)=Sof(O8)=Sof(O7)=Sof(N9)=Sof(C39)=Sof(C40)=Sof(C41)=FVAR(1)
 Sof(N10A)=Sof(S4A)=Sof(O11A)=Sof(O12A)=Sof(C44A)=Sof(S3A)=Sof(F11A)=Sof(F12A)=
 Sof(C43A)=Sof(O9A)=Sof(O10A)=Sof(C42A)=Sof(F9A)=Sof(F10A)=Sof(F8A)=Sof(F7A)=1-
 FVAR(2)
 Sof(S4)=Sof(S3)=Sof(F11)=Sof(F12)=Sof(F9)=Sof(F8)=Sof(F10)=Sof(O9)=Sof(O10)=
 Sof(O11)=Sof(F7)=Sof(N10)=Sof(O12)=Sof(C44)=Sof(C43)=Sof(C42)=FVAR(2)
6.a Aromatic/amide H refined with riding coordinates:
 N7(H2), N3(H1), C17(H3), C18(H38), C1(H19), C4(H16), C25(H30), C19(H37),
 C21(H35), C20(H36), C15(H5A), C2(H18), C11(H14), C38(H4), C14(H6), C35(H21),
 C8(H11), C3(H17), C31(H25), C10(H13), C27(H32), C26(H31), C32(H24), C9(H12),
 C28(H33), C33(H23)
6.b Idealised Me refined as rotating group:
 C37(H8A,H8B,H8C), C36(H27A,H27B,H27C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.20976(5) 0.31500(5) 0.42805(5) 0.0924(5) Uani 1 1 d . . . . .
S1 S 0.3643(4) 0.4456(4) 0.8185(5) 0.199(3) Uani 0.598(11) 1 d D U P A 1
S2 S 0.4992(6) 0.3738(5) 0.9362(5) 0.246(4) Uani 0.598(11) 1 d D U P A 1
S4 S 0.8927(4) 0.3002(3) 0.9005(5) 0.142(2) Uani 0.555(12) 1 d D U P B 1
S3 S 0.8777(5) 0.3523(4) 0.7572(4) 0.149(3) Uani 0.555(12) 1 d D U P B 1
F5 F 0.5941(8) 0.4259(7) 0.8782(9) 0.288(10) Uani 0.598(11) 1 d D U P A 1
F6 F 0.5915(9) 0.3077(7) 0.8848(9) 0.269(10) Uani 0.598(11) 1 d D U P A 1
F1 F 0.4460(10) 0.4903(6) 0.7435(11) 0.271(9) Uani 0.598(11) 1 d D U P A 1
F4 F 0.4307(10) 0.3014(6) 0.7663(12) 0.341(13) Uani 0.598(11) 1 d D U P A 1
F3 F 0.5126(11) 0.3656(11) 0.7336(12) 0.267(9) Uani 0.598(11) 1 d D U P A 1
F2 F 0.3430(8) 0.4153(11) 0.6741(6) 0.310(11) Uani 0.598(11) 1 d D U P A 1
F11 F 0.8948(12) 0.4058(8) 0.9986(7) 0.163(6) Uani 0.555(12) 1 d D U P B 1
O1 O 0.2656(3) 0.4189(2) 0.4416(3) 0.1053(13) Uani 1 1 d . . . . .
O2 O 0.1606(3) 0.3376(3) 0.5087(3) 0.1099(13) Uani 1 1 d . . . . .
O6 O 0.3034(10) 0.3878(7) 0.8088(12) 0.202(6) Uani 0.598(11) 1 d D U P A 1
F12 F 0.7821(9) 0.4043(10) 0.8797(10) 0.236(9) Uani 0.555(12) 1 d D U P B 1
O5 O 0.3212(11) 0.5164(7) 0.7811(16) 0.257(9) Uani 0.598(11) 1 d D U P A 1
N6 N 0.0818(3) 0.3451(3) 0.3518(3) 0.0906(13) Uani 1 1 d . . . . .
O8 O 0.4423(10) 0.3205(8) 0.9341(10) 0.230(8) Uani 0.598(11) 1 d D U P A 1
N5 N 0.1828(4) 0.2968(3) 0.3030(4) 0.0990(14) Uani 1 1 d . . . . .
F9 F 0.9891(8) 0.4392(9) 0.9359(8) 0.225(8) Uani 0.555(12) 1 d D U P B 1
N2 N 0.3415(3) 0.3013(3) 0.5114(3) 0.0898(13) Uani 1 1 d . . . . .
O4 O 0.5839(6) 0.5935(5) 0.6429(6) 0.186(3) Uani 1 1 d . . . . .
N1 N 0.2281(4) 0.2003(3) 0.4610(4) 0.0983(14) Uani 1 1 d . . . . .
F8 F 0.8267(13) 0.4894(8) 0.7437(7) 0.281(12) Uani 0.555(12) 1 d D U P B 1
N7 N 0.0404(4) 0.3655(3) 0.3957(4) 0.1049(16) Uani 1 1 d . . . . .
H2 H -0.012190 0.379561 0.372362 0.126 Uiso 1 1 calc R U . . .
F10 F 0.8890(12) 0.5185(5) 0.9039(10) 0.203(8) Uani 0.555(12) 1 d D U P B 1
O7 O 0.5747(10) 0.3922(13) 1.0141(7) 0.325(14) Uani 0.598(11) 1 d D U P A 1
N4 N 0.5206(4) 0.2695(5) 0.6165(4) 0.133(2) Uani 1 1 d . . . . .
O3 O -0.1533(9) 0.4467(7) 0.5104(9) 0.219(5) Uani 1 1 d . . . . .
N3 N 0.3881(3) 0.3634(3) 0.5329(3) 0.0999(15) Uani 1 1 d . . . . .
H1 H 0.441690 0.364507 0.568835 0.120 Uiso 1 1 calc R U . . .
O9 O 0.9713(7) 0.3439(14) 0.7937(11) 0.179(6) Uani 0.555(12) 1 d D U P B 1
O10 O 0.8267(10) 0.3484(12) 0.6776(8) 0.195(7) Uani 0.555(12) 1 d D U P B 1
O11 O 0.9799(7) 0.2892(10) 0.9436(10) 0.191(6) Uani 0.555(12) 1 d D U P B 1
F7 F 0.9625(12) 0.4748(9) 0.8002(11) 0.273(10) Uani 0.555(12) 1 d D U P B 1
N9 N 0.4485(10) 0.4525(9) 0.9035(8) 0.259(9) Uani 0.598(11) 1 d D U P A 1
C23 C 0.0435(4) 0.3367(4) 0.2733(4) 0.0920(16) Uani 1 1 d . . . . .
C22 C 0.1031(4) 0.3160(3) 0.2435(4) 0.0937(17) Uani 1 1 d . . . . .
N8 N -0.0866(4) 0.3957(5) 0.2465(5) 0.150(3) Uani 1 1 d . . . . .
N10 N 0.8624(9) 0.3002(5) 0.8104(7) 0.119(4) Uani 0.555(12) 1 d D U P B 1
O12 O 0.8365(14) 0.2519(12) 0.9156(18) 0.253(10) Uani 0.555(12) 1 d D U P B 1
C29 C 0.0896(5) 0.3612(3) 0.4762(4) 0.0929(16) Uani 1 1 d . . . . .
C17 C 0.4701(5) 0.5074(4) 0.5757(5) 0.1050(19) Uani 1 1 d . . . . .
H3 H 0.502982 0.468461 0.608284 0.126 Uiso 1 1 calc R U . . .
C18 C 0.2399(7) 0.2801(6) 0.2819(6) 0.141(3) Uani 1 1 d . . . . .
H38 H 0.292967 0.263304 0.322513 0.169 Uiso 1 1 calc R U . . .
C1 C 0.1673(5) 0.1481(5) 0.4288(5) 0.124(2) Uani 1 1 d . . . . .
H19 H 0.111543 0.163464 0.393495 0.149 Uiso 1 1 calc R U . . .
C4 C 0.3237(6) 0.1045(4) 0.5349(6) 0.142(3) Uani 1 1 d . . . . .
H16 H 0.377809 0.089913 0.575635 0.170 Uiso 1 1 calc R U . . .
C12 C 0.3426(4) 0.4251(3) 0.4925(4) 0.0910(16) Uani 1 1 d . . . . .
C5 C 0.3070(5) 0.1797(3) 0.5132(5) 0.1002(18) Uani 1 1 d . . . . .
C6 C 0.3711(4) 0.2388(3) 0.5489(4) 0.0907(15) Uani 1 1 d . . . . .
C7 C 0.4595(5) 0.2283(4) 0.6187(5) 0.109(2) Uani 1 1 d . . . . .
C39 C 0.4097(8) 0.4300(7) 0.7498(7) 0.200(6) Uani 0.598(11) 1 d D U P A 1
C25 C -0.0968(6) 0.3044(6) 0.1508(5) 0.141(3) Uani 1 1 d . . . . .
H30 H -0.070144 0.269538 0.134510 0.169 Uiso 1 1 calc R U . . .
C19 C 0.2265(9) 0.2857(7) 0.2020(7) 0.150(3) Uani 1 1 d . . . . .
H37 H 0.270128 0.277480 0.189628 0.180 Uiso 1 1 calc R U . . .
C13 C 0.3856(4) 0.4971(4) 0.5131(4) 0.0980(17) Uani 1 1 d . . . . .
C40 C 0.4726(6) 0.3647(6) 0.7752(6) 0.170(5) Uani 0.598(11) 1 d D U P A 1
C24 C -0.0498(5) 0.3459(5) 0.2205(5) 0.117(2) Uani 1 1 d . . . . .
C21 C 0.0842(6) 0.3207(4) 0.1626(5) 0.113(2) Uani 1 1 d . . . . .
H35 H 0.030060 0.334953 0.121613 0.135 Uiso 1 1 calc R U . . .
C20 C 0.1478(9) 0.3036(6) 0.1448(7) 0.140(3) Uani 1 1 d . . . . .
H36 H 0.135170 0.304630 0.090301 0.168 Uiso 1 1 calc R U . . .
C15 C 0.3733(8) 0.6252(5) 0.4814(9) 0.154(4) Uani 1 1 d . . . . .
H5A H 0.342747 0.665815 0.450685 0.185 Uiso 1 1 calc R U . . .
C30 C 0.0495(5) 0.3877(4) 0.5269(5) 0.108(2) Uani 1 1 d . . . . .
C41 C 0.5455(7) 0.3694(5) 0.8671(7) 0.158(5) Uani 0.598(11) 1 d D U P A 1
C16 C 0.5027(6) 0.5788(5) 0.5871(6) 0.125(3) Uani 1 1 d . . . . .
C2 C 0.1802(7) 0.0763(6) 0.4432(8) 0.158(4) Uani 1 1 d . . . . .
H18 H 0.135624 0.042555 0.417912 0.189 Uiso 1 1 calc R U . . .
C11 C 0.5982(7) 0.2618(8) 0.6782(8) 0.172(4) Uani 1 1 d . . . . .
H14 H 0.642206 0.289424 0.678981 0.206 Uiso 1 1 calc R U . . .
C38 C 0.4562(8) 0.6332(5) 0.5444(8) 0.144(3) Uani 1 1 d . . . . .
H4 H 0.479615 0.680292 0.556817 0.173 Uiso 1 1 calc R U . . .
C14 C 0.3363(6) 0.5565(4) 0.4644(6) 0.128(3) Uani 1 1 d . . . . .
H6 H 0.280573 0.549411 0.422057 0.153 Uiso 1 1 calc R U . . .
C35 C -0.0363(6) 0.4034(4) 0.4902(6) 0.125(2) Uani 1 1 d . . . . .
H21 H -0.070724 0.397355 0.433887 0.150 Uiso 1 1 calc R U . . .
C8 C 0.4769(7) 0.1823(5) 0.6830(7) 0.151(4) Uani 1 1 d . . . . .
H11 H 0.432698 0.154561 0.681876 0.181 Uiso 1 1 calc R U . . .
C44 C 0.8696(11) 0.3944(6) 0.9198(7) 0.133(4) Uani 0.555(12) 1 d D U P B 1
C3 C 0.2620(7) 0.0542(5) 0.4969(8) 0.164(4) Uani 1 1 d . . . . .
H17 H 0.274700 0.004361 0.507033 0.197 Uiso 1 1 calc R U . . .
C37 C 0.6324(9) 0.5410(7) 0.6947(10) 0.194(6) Uani 1 1 d . . . . .
H8A H 0.678410 0.529061 0.684401 0.291 Uiso 1 1 calc R U . . .
H8B H 0.598175 0.497917 0.686980 0.291 Uiso 1 1 calc R U . . .
H8C H 0.655455 0.558250 0.750100 0.291 Uiso 1 1 calc R U . . .
C31 C 0.0984(8) 0.3914(5) 0.6073(7) 0.144(3) Uani 1 1 d . . . . .
H25 H 0.155022 0.375582 0.632158 0.173 Uiso 1 1 calc R U . . .
C10 C 0.6177(10) 0.2124(8) 0.7446(10) 0.225(9) Uani 1 1 d . . . . .
H13 H 0.674350 0.206186 0.785565 0.270 Uiso 1 1 calc R U . . .
C34 C -0.0728(10) 0.4289(6) 0.5378(9) 0.155(4) Uani 1 1 d . . . . .
C27 C -0.2209(9) 0.3592(15) 0.1271(12) 0.213(9) Uani 1 1 d . . . . .
H32 H -0.280119 0.364239 0.097021 0.256 Uiso 1 1 calc R U . . .
C26 C -0.1846(10) 0.3158(11) 0.1054(8) 0.183(6) Uani 1 1 d . . . . .
H31 H -0.216415 0.289395 0.057094 0.219 Uiso 1 1 calc R U . . .
C43 C 0.9002(9) 0.4535(4) 0.8821(6) 0.141(4) Uani 0.555(12) 1 d D U P B 1
C32 C 0.0631(11) 0.4202(7) 0.6563(8) 0.164(4) Uani 1 1 d . . . . .
H24 H 0.099120 0.427760 0.712150 0.197 Uiso 1 1 calc R U . . .
C9 C 0.5573(8) 0.1760(7) 0.7485(7) 0.162(4) Uani 1 1 d . . . . .
H12 H 0.568430 0.147191 0.793741 0.195 Uiso 1 1 calc R U . . .
C28 C -0.1728(9) 0.4021(10) 0.1983(11) 0.201(6) Uani 1 1 d . . . . .
H33 H -0.201554 0.436343 0.212926 0.241 Uiso 1 1 calc R U . . .
C33 C -0.0145(12) 0.4353(7) 0.6254(10) 0.169(4) Uani 1 1 d . . . . .
H23 H -0.035703 0.451104 0.659327 0.203 Uiso 1 1 calc R U . . .
C36 C -0.2120(10) 0.4341(11) 0.4260(15) 0.222(7) Uani 1 1 d . . . . .
H27A H -0.191226 0.394739 0.406214 0.333 Uiso 1 1 calc R U . . .
H27B H -0.217521 0.478045 0.395293 0.333 Uiso 1 1 calc R U . . .
H27C H -0.266827 0.420934 0.419598 0.333 Uiso 1 1 calc R U . . .
C42 C 0.8876(9) 0.4421(5) 0.7957(6) 0.127(4) Uani 0.555(12) 1 d D U P B 1
N9A N 0.4254(17) 0.4998(13) 0.8574(12) 0.337(13) Uani 0.402(11) 1 d D U P A 2
S1A S 0.4532(13) 0.4246(13) 0.9066(9) 0.356(11) Uani 0.402(11) 1 d D U P A 2
O6A O 0.488(2) 0.4242(19) 0.9933(13) 0.36(2) Uani 0.402(11) 1 d D U P A 2
O5A O 0.403(2) 0.360(2) 0.863(2) 0.42(2) Uani 0.402(11) 1 d D U P A 2
C39A C 0.5447(12) 0.4022(12) 0.8829(9) 0.288(11) Uani 0.402(11) 1 d D U P A 2
S2A S 0.3563(9) 0.4826(11) 0.7589(10) 0.308(9) Uani 0.402(11) 1 d D U P A 2
F1A F 0.5482(14) 0.3308(11) 0.8840(14) 0.295(13) Uani 0.402(11) 1 d D U P A 2
F2A F 0.6107(12) 0.4330(18) 0.9392(10) 0.44(2) Uani 0.402(11) 1 d D U P A 2
C40A C 0.5200(8) 0.4310(7) 0.7960(7) 0.120(5) Uani 0.402(11) 1 d D U P A 2
O8A O 0.317(2) 0.5468(16) 0.721(2) 0.332(19) Uani 0.402(11) 1 d D U P A 2
O7A O 0.2986(19) 0.4263(19) 0.770(3) 0.41(2) Uani 0.402(11) 1 d D U P A 2
C41A C 0.4206(10) 0.4226(10) 0.7357(9) 0.278(11) Uani 0.402(11) 1 d D U P A 2
F4A F 0.5386(16) 0.5023(8) 0.7997(14) 0.315(15) Uani 0.402(11) 1 d D U P A 2
F3A F 0.5528(16) 0.3916(12) 0.7613(15) 0.302(16) Uani 0.402(11) 1 d D U P A 2
F5A F 0.3979(10) 0.3543(10) 0.7276(11) 0.255(10) Uani 0.402(11) 1 d D U P A 2
F6A F 0.4101(14) 0.4438(15) 0.6597(9) 0.355(17) Uani 0.402(11) 1 d D U P A 2
N10A N 0.899(2) 0.2900(14) 0.8448(16) 0.276(11) Uani 0.445(12) 1 d D U P B 2
S4A S 0.8898(14) 0.3384(10) 0.7784(11) 0.267(9) Uani 0.445(12) 1 d D U P B 2
O11A O 0.812(2) 0.321(2) 0.7103(16) 0.303(17) Uani 0.445(12) 1 d D U P B 2
O12A O 0.965(2) 0.330(3) 0.767(3) 0.34(2) Uani 0.445(12) 1 d D U P B 2
C44A C 0.8868(19) 0.4349(12) 0.8051(17) 0.238(9) Uani 0.445(12) 1 d D U P B 2
S3A S 0.8796(16) 0.3031(11) 0.9130(13) 0.281(9) Uani 0.445(12) 1 d D U P B 2
F11A F 0.8688(18) 0.4788(14) 0.7445(16) 0.238(10) Uani 0.445(12) 1 d D U P B 2
F12A F 0.9656(18) 0.4549(17) 0.8735(19) 0.317(15) Uani 0.445(12) 1 d D U P B 2
C43A C 0.8353(17) 0.4469(13) 0.8503(14) 0.236(8) Uani 0.445(12) 1 d D U P B 2
O9A O 0.7855(19) 0.287(2) 0.860(3) 0.358(19) Uani 0.445(12) 1 d D U P B 2
O10A O 0.929(2) 0.2745(13) 0.9816(13) 0.249(13) Uani 0.445(12) 1 d D U P B 2
C42A C 0.859(2) 0.3947(13) 0.9225(15) 0.237(10) Uani 0.445(12) 1 d D U P B 2
F9A F 0.7557(14) 0.4296(14) 0.7797(18) 0.302(14) Uani 0.445(12) 1 d D U P B 2
F10A F 0.838(2) 0.5146(13) 0.8711(18) 0.260(12) Uani 0.445(12) 1 d D U P B 2
F8A F 0.911(2) 0.4277(15) 0.9961(14) 0.230(15) Uani 0.445(12) 1 d D U P B 2
F7A F 0.787(2) 0.3971(18) 0.933(2) 0.300(14) Uani 0.445(12) 1 d D U P B 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 O1 2.092(5) . ?
Fe1 O2 2.128(5) . ?
Fe1 N6 2.093(5) . ?
Fe1 N5 2.170(6) . ?
Fe1 N2 2.110(5) . ?
Fe1 N1 2.151(5) . ?
S1 O6 1.461(12) . ?
S1 O5 1.485(12) . ?
S1 N9 1.570(13) . ?
S1 C39 1.849(12) . ?
S2 O8 1.392(13) . ?
S2 O7 1.460(12) . ?
S2 N9 1.642(13) . ?
S2 C41 1.850(13) . ?
S4 O11 1.376(12) . ?
S4 N10 1.495(12) . ?
S4 O12 1.463(13) . ?
S4 C44 1.837(11) . ?
S3 O9 1.477(13) . ?
S3 O10 1.311(12) . ?
S3 N10 1.494(12) . ?
S3 C42 1.756(11) . ?
F5 C41 1.295(12) . ?
F6 C41 1.332(11) . ?
F1 C39 1.308(13) . ?
F4 C40 1.337(11) . ?
F3 C40 1.292(11) . ?
F2 C39 1.358(13) . ?
F11 C44 1.328(12) . ?
O1 C12 1.237(8) . ?
O2 C29 1.189(8) . ?
F12 C44 1.376(15) . ?
N6 N7 1.399(8) . ?
N6 C23 1.288(8) . ?
N5 C22 1.356(9) . ?
N5 C18 1.300(10) . ?
F9 C43 1.430(14) . ?
N2 N3 1.343(7) . ?
N2 C6 1.302(7) . ?
O4 C16 1.336(11) . ?
O4 C37 1.333(15) . ?
N1 C1 1.343(10) . ?
N1 C5 1.318(9) . ?
F8 C42 1.353(12) . ?
N7 H2 0.8600 . ?
N7 C29 1.323(9) . ?
F10 C43 1.296(11) . ?
N4 C7 1.342(10) . ?
N4 C11 1.308(13) . ?
O3 C34 1.313(16) . ?
O3 C36 1.42(2) . ?
N3 H1 0.8600 . ?
N3 C12 1.373(8) . ?
F7 C42 1.431(13) . ?
C23 C22 1.477(10) . ?
C23 C24 1.475(9) . ?
C22 C21 1.382(10) . ?
N8 C24 1.343(13) . ?
N8 C28 1.358(15) . ?
C29 C30 1.521(10) . ?
C17 H3 0.9300 . ?
C17 C13 1.400(10) . ?
C17 C16 1.395(11) . ?
C18 H38 0.9300 . ?
C18 C19 1.396(14) . ?
C1 H19 0.9300 . ?
C1 C2 1.328(14) . ?
C4 H16 0.9300 . ?
C4 C5 1.414(11) . ?
C4 C3 1.337(13) . ?
C12 C13 1.471(9) . ?
C5 C6 1.471(9) . ?
C6 C7 1.489(9) . ?
C7 C8 1.369(12) . ?
C39 C40 1.541(11) . ?
C25 H30 0.9300 . ?
C25 C24 1.378(14) . ?
C25 C26 1.389(18) . ?
C19 H37 0.9300 . ?
C19 C20 1.325(14) . ?
C13 C14 1.407(11) . ?
C40 C41 1.569(11) . ?
C21 H35 0.9300 . ?
C21 C20 1.371(14) . ?
C20 H36 0.9300 . ?
C15 H5A 0.9300 . ?
C15 C38 1.377(15) . ?
C15 C14 1.376(14) . ?
C30 C35 1.372(11) . ?
C30 C31 1.319(12) . ?
C16 C38 1.286(13) . ?
C2 H18 0.9300 . ?
C2 C3 1.369(14) . ?
C11 H14 0.9300 . ?
C11 C10 1.43(2) . ?
C38 H4 0.9300 . ?
C14 H6 0.9300 . ?
C35 H21 0.9300 . ?
C35 C34 1.414(13) . ?
C8 H11 0.9300 . ?
C8 C9 1.363(14) . ?
C44 C43 1.527(13) . ?
C3 H17 0.9300 . ?
C37 H8A 0.9600 . ?
C37 H8B 0.9600 . ?
C37 H8C 0.9600 . ?
C31 H25 0.9300 . ?
C31 C32 1.443(15) . ?
C10 H13 0.9300 . ?
C10 C9 1.30(2) . ?
C34 C33 1.453(19) . ?
C27 H32 0.9300 . ?
C27 C26 1.21(3) . ?
C27 C28 1.41(3) . ?
C26 H31 0.9300 . ?
C43 C42 1.532(11) . ?
C32 H24 0.9300 . ?
C32 C33 1.247(17) . ?
C9 H12 0.9300 . ?
C28 H33 0.9300 . ?
C33 H23 0.9300 . ?
C36 H27A 0.9600 . ?
C36 H27B 0.9600 . ?
C36 H27C 0.9600 . ?
N9A S1A 1.584(19) . ?
N9A S2A 1.670(18) . ?
S1A O6A 1.423(17) . ?
S1A O5A 1.46(2) . ?
S1A C39A 1.941(17) . ?
C39A F1A 1.298(16) . ?
C39A F2A 1.264(16) . ?
C39A C40A 1.551(13) . ?
S2A O8A 1.369(17) . ?
S2A O7A 1.542(19) . ?
S2A C41A 1.786(16) . ?
C40A C41A 1.580(13) . ?
C40A F4A 1.330(14) . ?
C40A F3A 1.285(13) . ?
C41A F5A 1.290(14) . ?
C41A F6A 1.394(16) . ?
N10A S4A 1.46(2) . ?
N10A S3A 1.50(2) . ?
S4A O11A 1.38(2) . ?
S4A O12A 1.48(2) . ?
S4A C44A 1.831(19) . ?
C44A F11A 1.29(2) . ?
C44A F12A 1.41(2) . ?
C44A C43A 1.54(2) . ?
S3A O9A 1.50(2) . ?
S3A O10A 1.259(19) . ?
S3A C42A 1.733(19) . ?
C43A C42A 1.53(2) . ?
C43A F9A 1.42(2) . ?
C43A F10A 1.283(19) . ?
C42A F8A 1.36(2) . ?
C42A F7A 1.40(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
O1 Fe1 O2 94.6(2) . . ?
O1 Fe1 N6 98.43(19) . . ?
O1 Fe1 N5 96.2(2) . . ?
O1 Fe1 N2 73.84(17) . . ?
O1 Fe1 N1 147.3(2) . . ?
O2 Fe1 N5 147.6(2) . . ?
O2 Fe1 N1 92.4(2) . . ?
N6 Fe1 O2 74.7(2) . . ?
N6 Fe1 N5 73.5(2) . . ?
N6 Fe1 N2 171.33(19) . . ?
N6 Fe1 N1 114.2(2) . . ?
N2 Fe1 O2 101.6(2) . . ?
N2 Fe1 N5 110.7(2) . . ?
N2 Fe1 N1 73.49(19) . . ?
N1 Fe1 N5 94.7(2) . . ?
O6 S1 O5 112.2(8) . . ?
O6 S1 N9 118.1(10) . . ?
O6 S1 C39 111.1(9) . . ?
O5 S1 N9 115.3(11) . . ?
O5 S1 C39 96.3(9) . . ?
N9 S1 C39 100.7(6) . . ?
O8 S2 O7 119.6(8) . . ?
O8 S2 N9 109.3(10) . . ?
O8 S2 C41 121.6(9) . . ?
O7 S2 N9 104.2(9) . . ?
O7 S2 C41 101.1(7) . . ?
N9 S2 C41 97.7(7) . . ?
O11 S4 N10 109.8(10) . . ?
O11 S4 O12 119.4(10) . . ?
O11 S4 C44 108.7(10) . . ?
N10 S4 C44 103.3(5) . . ?
O12 S4 N10 108.3(13) . . ?
O12 S4 C44 106.1(11) . . ?
O9 S3 N10 99.5(12) . . ?
O9 S3 C42 92.5(11) . . ?
O10 S3 O9 121.3(11) . . ?
O10 S3 N10 117.9(12) . . ?
O10 S3 C42 112.9(10) . . ?
N10 S3 C42 109.2(6) . . ?
C12 O1 Fe1 117.5(4) . . ?
C29 O2 Fe1 114.8(4) . . ?
N7 N6 Fe1 112.9(4) . . ?
C23 N6 Fe1 122.5(4) . . ?
C23 N6 N7 124.1(5) . . ?
C22 N5 Fe1 115.6(4) . . ?
C18 N5 Fe1 124.9(6) . . ?
C18 N5 C22 118.7(7) . . ?
N3 N2 Fe1 115.3(4) . . ?
C6 N2 Fe1 120.8(4) . . ?
C6 N2 N3 122.8(5) . . ?
C37 O4 C16 119.8(9) . . ?
C1 N1 Fe1 125.4(5) . . ?
C5 N1 Fe1 116.4(4) . . ?
C5 N1 C1 118.1(6) . . ?
N6 N7 H2 123.1 . . ?
C29 N7 N6 113.8(5) . . ?
C29 N7 H2 123.1 . . ?
C11 N4 C7 116.3(9) . . ?
C34 O3 C36 117.7(11) . . ?
N2 N3 H1 123.0 . . ?
N2 N3 C12 114.0(5) . . ?
C12 N3 H1 123.0 . . ?
S1 N9 S2 112.9(9) . . ?
N6 C23 C22 112.4(5) . . ?
N6 C23 C24 123.0(6) . . ?
C24 C23 C22 124.6(7) . . ?
N5 C22 C23 115.0(6) . . ?
N5 C22 C21 120.5(7) . . ?
C21 C22 C23 124.4(7) . . ?
C24 N8 C28 114.7(11) . . ?
S3 N10 S4 131.9(7) . . ?
O2 C29 N7 123.4(6) . . ?
O2 C29 C30 120.6(6) . . ?
N7 C29 C30 115.9(7) . . ?
C13 C17 H3 121.6 . . ?
C16 C17 H3 121.6 . . ?
C16 C17 C13 116.8(7) . . ?
N5 C18 H38 118.0 . . ?
N5 C18 C19 124.1(9) . . ?
C19 C18 H38 118.0 . . ?
N1 C1 H19 117.3 . . ?
C2 C1 N1 125.5(8) . . ?
C2 C1 H19 117.3 . . ?
C5 C4 H16 119.9 . . ?
C3 C4 H16 119.9 . . ?
C3 C4 C5 120.2(9) . . ?
O1 C12 N3 119.1(5) . . ?
O1 C12 C13 121.7(6) . . ?
N3 C12 C13 119.2(6) . . ?
N1 C5 C4 119.0(7) . . ?
N1 C5 C6 116.3(6) . . ?
C4 C5 C6 124.5(7) . . ?
N2 C6 C5 111.8(5) . . ?
N2 C6 C7 124.0(6) . . ?
C5 C6 C7 124.2(5) . . ?
N4 C7 C6 115.8(6) . . ?
N4 C7 C8 122.0(7) . . ?
C8 C7 C6 122.2(7) . . ?
F1 C39 S1 110.0(9) . . ?
F1 C39 F2 107.1(9) . . ?
F1 C39 C40 110.6(9) . . ?
F2 C39 S1 107.0(8) . . ?
F2 C39 C40 107.8(9) . . ?
C40 C39 S1 114.1(7) . . ?
C24 C25 H30 120.7 . . ?
C24 C25 C26 118.6(12) . . ?
C26 C25 H30 120.7 . . ?
C18 C19 H37 122.0 . . ?
C20 C19 C18 115.9(9) . . ?
C20 C19 H37 122.0 . . ?
C17 C13 C12 123.4(6) . . ?
C17 C13 C14 121.1(7) . . ?
C14 C13 C12 115.5(6) . . ?
F4 C40 C39 110.0(8) . . ?
F4 C40 C41 107.3(9) . . ?
F3 C40 F4 112.3(9) . . ?
F3 C40 C39 110.0(10) . . ?
F3 C40 C41 104.5(11) . . ?
C39 C40 C41 112.7(7) . . ?
N8 C24 C23 115.5(8) . . ?
N8 C24 C25 122.1(8) . . ?
C25 C24 C23 122.4(9) . . ?
C22 C21 H35 121.1 . . ?
C20 C21 C22 117.8(9) . . ?
C20 C21 H35 121.1 . . ?
C19 C20 C21 122.8(9) . . ?
C19 C20 H36 118.6 . . ?
C21 C20 H36 118.6 . . ?
C38 C15 H5A 120.4 . . ?
C14 C15 H5A 120.4 . . ?
C14 C15 C38 119.2(9) . . ?
C35 C30 C29 120.7(8) . . ?
C31 C30 C29 118.3(8) . . ?
C31 C30 C35 120.9(8) . . ?
F5 C41 S2 110.5(9) . . ?
F5 C41 F6 109.9(9) . . ?
F5 C41 C40 110.6(9) . . ?
F6 C41 S2 107.4(8) . . ?
F6 C41 C40 107.9(9) . . ?
C40 C41 S2 110.5(7) . . ?
O4 C16 C17 121.2(9) . . ?
C38 C16 O4 117.2(10) . . ?
C38 C16 C17 121.6(9) . . ?
C1 C2 H18 121.5 . . ?
C1 C2 C3 116.9(8) . . ?
C3 C2 H18 121.5 . . ?
N4 C11 H14 118.8 . . ?
N4 C11 C10 122.4(12) . . ?
C10 C11 H14 118.8 . . ?
C15 C38 H4 118.4 . . ?
C16 C38 C15 123.2(9) . . ?
C16 C38 H4 118.4 . . ?
C13 C14 H6 121.1 . . ?
C15 C14 C13 117.9(9) . . ?
C15 C14 H6 121.1 . . ?
C30 C35 H21 119.9 . . ?
C30 C35 C34 120.3(10) . . ?
C34 C35 H21 119.9 . . ?
C7 C8 H11 119.2 . . ?
C9 C8 C7 121.7(10) . . ?
C9 C8 H11 119.2 . . ?
F11 C44 S4 112.1(9) . . ?
F11 C44 F12 105.2(10) . . ?
F11 C44 C43 113.6(12) . . ?
F12 C44 S4 108.7(9) . . ?
F12 C44 C43 103.1(13) . . ?
C43 C44 S4 113.3(7) . . ?
C4 C3 C2 119.9(9) . . ?
C4 C3 H17 120.0 . . ?
C2 C3 H17 120.0 . . ?
O4 C37 H8A 109.5 . . ?
O4 C37 H8B 109.5 . . ?
O4 C37 H8C 109.5 . . ?
H8A C37 H8B 109.5 . . ?
H8A C37 H8C 109.5 . . ?
H8B C37 H8C 109.5 . . ?
C30 C31 H25 120.3 . . ?
C30 C31 C32 119.3(11) . . ?
C32 C31 H25 120.3 . . ?
C11 C10 H13 119.6 . . ?
C9 C10 C11 120.7(10) . . ?
C9 C10 H13 119.6 . . ?
O3 C34 C35 126.4(14) . . ?
O3 C34 C33 117.5(11) . . ?
C35 C34 C33 116.0(12) . . ?
C26 C27 H32 120.1 . . ?
C26 C27 C28 119.7(15) . . ?
C28 C27 H32 120.1 . . ?
C25 C26 H31 119.2 . . ?
C27 C26 C25 121.7(17) . . ?
C27 C26 H31 119.2 . . ?
F9 C43 C44 94.4(11) . . ?
F9 C43 C42 104.8(9) . . ?
F10 C43 F9 103.6(9) . . ?
F10 C43 C44 110.3(11) . . ?
F10 C43 C42 119.3(10) . . ?
C44 C43 C42 119.6(7) . . ?
C31 C32 H24 119.2 . . ?
C33 C32 C31 121.5(13) . . ?
C33 C32 H24 119.2 . . ?
C8 C9 H12 121.6 . . ?
C10 C9 C8 116.7(11) . . ?
C10 C9 H12 121.6 . . ?
N8 C28 C27 123.1(15) . . ?
N8 C28 H33 118.4 . . ?
C27 C28 H33 118.4 . . ?
C34 C33 H23 119.2 . . ?
C32 C33 C34 121.6(12) . . ?
C32 C33 H23 119.2 . . ?
O3 C36 H27A 109.5 . . ?
O3 C36 H27B 109.5 . . ?
O3 C36 H27C 109.5 . . ?
H27A C36 H27B 109.5 . . ?
H27A C36 H27C 109.5 . . ?
H27B C36 H27C 109.5 . . ?
F8 C42 S3 114.3(9) . . ?
F8 C42 F7 100.5(8) . . ?
F8 C42 C43 108.7(9) . . ?
F7 C42 S3 108.2(9) . . ?
F7 C42 C43 103.5(8) . . ?
C43 C42 S3 119.4(5) . . ?
S1A N9A S2A 109.3(12) . . ?
N9A S1A C39A 96.2(9) . . ?
O6A S1A N9A 120.3(14) . . ?
O6A S1A O5A 116.0(14) . . ?
O6A S1A C39A 108.2(13) . . ?
O5A S1A N9A 115.8(14) . . ?
O5A S1A C39A 93.5(11) . . ?
F1A C39A S1A 104.2(11) . . ?
F1A C39A C40A 109.9(11) . . ?
F2A C39A S1A 105.4(12) . . ?
F2A C39A F1A 114.3(13) . . ?
F2A C39A C40A 113.1(13) . . ?
C40A C39A S1A 109.3(8) . . ?
N9A S2A C41A 99.5(8) . . ?
O8A S2A N9A 109.1(15) . . ?
O8A S2A O7A 115.1(13) . . ?
O8A S2A C41A 128.7(14) . . ?
O7A S2A N9A 98.9(12) . . ?
O7A S2A C41A 100.8(11) . . ?
C39A C40A C41A 110.9(8) . . ?
F4A C40A C39A 109.8(10) . . ?
F4A C40A C41A 107.3(11) . . ?
F3A C40A C39A 112.0(12) . . ?
F3A C40A C41A 102.8(12) . . ?
F3A C40A F4A 113.8(11) . . ?
C40A C41A S2A 113.8(9) . . ?
F5A C41A S2A 114.3(12) . . ?
F5A C41A C40A 110.9(10) . . ?
F5A C41A F6A 105.5(12) . . ?
F6A C41A S2A 107.4(11) . . ?
F6A C41A C40A 103.9(11) . . ?
S4A N10A S3A 130.6(19) . . ?
N10A S4A O12A 109(2) . . ?
N10A S4A C44A 110.5(15) . . ?
O11A S4A N10A 107(2) . . ?
O11A S4A O12A 115(2) . . ?
O11A S4A C44A 108.7(19) . . ?
O12A S4A C44A 107(2) . . ?
F11A C44A S4A 112.3(18) . . ?
F11A C44A F12A 110(2) . . ?
F11A C44A C43A 116(2) . . ?
F12A C44A S4A 110(2) . . ?
F12A C44A C43A 94(2) . . ?
C43A C44A S4A 113.0(16) . . ?
N10A S3A O9A 94(2) . . ?
N10A S3A C42A 113.0(16) . . ?
O9A S3A C42A 91.2(19) . . ?
O10A S3A N10A 118(2) . . ?
O10A S3A O9A 126(3) . . ?
O10A S3A C42A 111.6(16) . . ?
C42A C43A C44A 114.7(18) . . ?
F9A C43A C44A 93.3(19) . . ?
F9A C43A C42A 114(2) . . ?
F10A C43A C44A 111(2) . . ?
F10A C43A C42A 112(2) . . ?
F10A C43A F9A 111(2) . . ?
C43A C42A S3A 118.9(16) . . ?
F8A C42A S3A 116.9(18) . . ?
F8A C42A C43A 112(2) . . ?
F8A C42A F7A 93(2) . . ?
F7A C42A S3A 108(2) . . ?
F7A C42A C43A 104(2) . . ?

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 O1 C12 N3 4.4(8) . . . . ?
Fe1 O1 C12 C13 -173.3(4) . . . . ?
Fe1 O2 C29 N7 7.5(8) . . . . ?
Fe1 O2 C29 C30 -173.3(5) . . . . ?
Fe1 N6 N7 C29 -0.6(6) . . . . ?
Fe1 N6 C23 C22 -9.6(7) . . . . ?
Fe1 N6 C23 C24 169.6(5) . . . . ?
Fe1 N5 C22 C23 -8.1(7) . . . . ?
Fe1 N5 C22 C21 167.2(5) . . . . ?
Fe1 N5 C18 C19 -163.9(9) . . . . ?
Fe1 N2 N3 C12 -4.1(7) . . . . ?
Fe1 N2 C6 C5 12.0(7) . . . . ?
Fe1 N2 C6 C7 -168.9(5) . . . . ?
Fe1 N1 C1 C2 173.2(9) . . . . ?
Fe1 N1 C5 C4 -177.7(7) . . . . ?
Fe1 N1 C5 C6 6.0(8) . . . . ?
S1 C39 C40 F4 67.2(12) . . . . ?
S1 C39 C40 F3 -168.6(10) . . . . ?
S1 C39 C40 C41 -52.5(11) . . . . ?
S4 C44 C43 F9 -68.1(10) . . . . ?
S4 C44 C43 F10 -174.3(11) . . . . ?
S4 C44 C43 C42 41.6(16) . . . . ?
F1 C39 C40 F4 -168.2(13) . . . . ?
F1 C39 C40 F3 -44.0(14) . . . . ?
F1 C39 C40 C41 72.1(13) . . . . ?
F4 C40 C41 S2 -63.7(10) . . . . ?
F4 C40 C41 F5 173.7(12) . . . . ?
F4 C40 C41 F6 53.4(13) . . . . ?
F3 C40 C41 S2 176.9(10) . . . . ?
F3 C40 C41 F5 54.3(14) . . . . ?
F3 C40 C41 F6 -66.0(13) . . . . ?
F2 C39 C40 F4 -51.5(14) . . . . ?
F2 C39 C40 F3 72.7(14) . . . . ?
F2 C39 C40 C41 -171.1(10) . . . . ?
F11 C44 C43 F9 61.3(12) . . . . ?
F11 C44 C43 F10 -44.9(17) . . . . ?
F11 C44 C43 C42 171.0(11) . . . . ?
O1 C12 C13 C17 173.7(6) . . . . ?
O1 C12 C13 C14 -7.2(9) . . . . ?
O2 C29 C30 C35 -169.2(7) . . . . ?
O2 C29 C30 C31 7.3(11) . . . . ?
O6 S1 N9 S2 50.3(14) . . . . ?
O6 S1 C39 F1 163.8(12) . . . . ?
O6 S1 C39 F2 47.9(13) . . . . ?
O6 S1 C39 C40 -71.3(11) . . . . ?
F12 C44 C43 F9 174.6(9) . . . . ?
F12 C44 C43 F10 68.3(13) . . . . ?
F12 C44 C43 C42 -75.7(13) . . . . ?
O5 S1 N9 S2 -173.1(10) . . . . ?
O5 S1 C39 F1 47.0(13) . . . . ?
O5 S1 C39 F2 -69.0(13) . . . . ?
O5 S1 C39 C40 171.9(12) . . . . ?
N6 N7 C29 O2 -4.7(9) . . . . ?
N6 N7 C29 C30 176.1(5) . . . . ?
N6 C23 C22 N5 11.3(8) . . . . ?
N6 C23 C22 C21 -163.8(6) . . . . ?
N6 C23 C24 N8 31.6(10) . . . . ?
N6 C23 C24 C25 -146.0(8) . . . . ?
O8 S2 N9 S1 -51.8(13) . . . . ?
O8 S2 C41 F5 177.8(11) . . . . ?
O8 S2 C41 F6 -62.3(12) . . . . ?
O8 S2 C41 C40 55.2(11) . . . . ?
N5 C22 C21 C20 1.5(10) . . . . ?
N5 C18 C19 C20 -5.7(17) . . . . ?
F9 C43 C42 S3 79.7(11) . . . . ?
F9 C43 C42 F8 -146.8(14) . . . . ?
F9 C43 C42 F7 -40.6(13) . . . . ?
N2 N3 C12 O1 -0.1(9) . . . . ?
N2 N3 C12 C13 177.6(5) . . . . ?
N2 C6 C7 N4 -33.4(10) . . . . ?
N2 C6 C7 C8 143.6(9) . . . . ?
O4 C16 C38 C15 175.7(10) . . . . ?
N1 C1 C2 C3 1.7(18) . . . . ?
N1 C5 C6 N2 -11.5(9) . . . . ?
N1 C5 C6 C7 169.5(6) . . . . ?
N7 N6 C23 C22 179.1(5) . . . . ?
N7 N6 C23 C24 -1.6(10) . . . . ?
N7 C29 C30 C35 10.1(10) . . . . ?
N7 C29 C30 C31 -173.5(7) . . . . ?
F10 C43 C42 S3 -165.1(13) . . . . ?
F10 C43 C42 F8 -31.6(18) . . . . ?
F10 C43 C42 F7 74.7(16) . . . . ?
O7 S2 N9 S1 179.2(10) . . . . ?
O7 S2 C41 F5 -46.7(13) . . . . ?
O7 S2 C41 F6 73.2(12) . . . . ?
O7 S2 C41 C40 -169.4(10) . . . . ?
N4 C7 C8 C9 0.3(17) . . . . ?
N4 C11 C10 C9 -4(2) . . . . ?
O3 C34 C33 C32 -179.2(13) . . . . ?
N3 N2 C6 C5 179.9(6) . . . . ?
N3 N2 C6 C7 -1.0(10) . . . . ?
N3 C12 C13 C17 -3.9(9) . . . . ?
N3 C12 C13 C14 175.2(6) . . . . ?
O9 S3 N10 S4 63.1(17) . . . . ?
O9 S3 C42 F8 141.5(15) . . . . ?
O9 S3 C42 F7 30.5(13) . . . . ?
O9 S3 C42 C43 -87.4(13) . . . . ?
O10 S3 N10 S4 -163.7(13) . . . . ?
O10 S3 C42 F8 15.9(17) . . . . ?
O10 S3 C42 F7 -95.2(14) . . . . ?
O10 S3 C42 C43 147.0(13) . . . . ?
O11 S4 N10 S3 -67.2(16) . . . . ?
O11 S4 C44 F11 -61.5(15) . . . . ?
O11 S4 C44 F12 -177.4(13) . . . . ?
O11 S4 C44 C43 68.6(13) . . . . ?
N9 S1 C39 F1 -70.3(12) . . . . ?
N9 S1 C39 F2 173.8(11) . . . . ?
N9 S1 C39 C40 54.6(10) . . . . ?
N9 S2 C41 F5 59.4(11) . . . . ?
N9 S2 C41 F6 179.3(10) . . . . ?
N9 S2 C41 C40 -63.2(9) . . . . ?
C23 N6 N7 C29 171.3(6) . . . . ?
C23 C22 C21 C20 176.3(7) . . . . ?
C22 N5 C18 C19 4.9(14) . . . . ?
C22 C23 C24 N8 -149.3(7) . . . . ?
C22 C23 C24 C25 33.1(10) . . . . ?
C22 C21 C20 C19 -2.6(14) . . . . ?
N10 S4 C44 F11 -178.2(13) . . . . ?
N10 S4 C44 F12 66.0(12) . . . . ?
N10 S4 C44 C43 -48.0(12) . . . . ?
N10 S3 C42 F8 -117.5(14) . . . . ?
N10 S3 C42 F7 131.5(12) . . . . ?
N10 S3 C42 C43 13.6(13) . . . . ?
O12 S4 N10 S3 160.8(15) . . . . ?
O12 S4 C44 F11 68.0(18) . . . . ?
O12 S4 C44 F12 -47.8(16) . . . . ?
O12 S4 C44 C43 -161.8(15) . . . . ?
C29 C30 C35 C34 -179.2(7) . . . . ?
C29 C30 C31 C32 176.5(8) . . . . ?
C17 C13 C14 C15 -1.3(12) . . . . ?
C17 C16 C38 C15 -4.4(16) . . . . ?
C18 N5 C22 C23 -177.9(7) . . . . ?
C18 N5 C22 C21 -2.6(10) . . . . ?
C18 C19 C20 C21 4.4(16) . . . . ?
C1 N1 C5 C4 -1.8(11) . . . . ?
C1 N1 C5 C6 -178.2(7) . . . . ?
C1 C2 C3 C4 2.9(19) . . . . ?
C4 C5 C6 N2 172.4(8) . . . . ?
C4 C5 C6 C7 -6.6(12) . . . . ?
C12 C13 C14 C15 179.6(8) . . . . ?
C5 N1 C1 C2 -2.2(14) . . . . ?
C5 C4 C3 C2 -6.8(19) . . . . ?
C5 C6 C7 N4 145.6(7) . . . . ?
C5 C6 C7 C8 -37.4(12) . . . . ?
C6 N2 N3 C12 -172.6(6) . . . . ?
C6 C7 C8 C9 -176.5(11) . . . . ?
C7 N4 C11 C10 0.1(18) . . . . ?
C7 C8 C9 C10 -4(2) . . . . ?
C39 S1 N9 S2 -70.7(11) . . . . ?
C39 C40 C41 S2 57.5(10) . . . . ?
C39 C40 C41 F5 -65.1(13) . . . . ?
C39 C40 C41 F6 174.6(10) . . . . ?
C13 C17 C16 O4 -177.1(8) . . . . ?
C13 C17 C16 C38 3.0(12) . . . . ?
C24 C23 C22 N5 -167.9(6) . . . . ?
C24 C23 C22 C21 17.0(10) . . . . ?
C24 N8 C28 C27 1.0(19) . . . . ?
C24 C25 C26 C27 -3(2) . . . . ?
C30 C35 C34 O3 179.1(10) . . . . ?
C30 C35 C34 C33 -1.1(14) . . . . ?
C30 C31 C32 C33 6.8(18) . . . . ?
C41 S2 N9 S1 75.6(11) . . . . ?
C16 C17 C13 C12 178.8(6) . . . . ?
C16 C17 C13 C14 -0.2(10) . . . . ?
C11 N4 C7 C6 178.7(9) . . . . ?
C11 N4 C7 C8 1.7(14) . . . . ?
C11 C10 C9 C8 6(2) . . . . ?
C38 C15 C14 C13 0.2(15) . . . . ?
C14 C15 C38 C16 2.7(17) . . . . ?
C35 C30 C31 C32 -7.0(14) . . . . ?
C35 C34 C33 C32 1.0(18) . . . . ?
C44 S4 N10 S3 48.6(15) . . . . ?
C44 C43 C42 S3 -24.2(16) . . . . ?
C44 C43 C42 F8 109.3(15) . . . . ?
C44 C43 C42 F7 -144.5(14) . . . . ?
C3 C4 C5 N1 6.3(16) . . . . ?
C3 C4 C5 C6 -177.7(10) . . . . ?
C37 O4 C16 C17 -7.1(16) . . . . ?
C37 O4 C16 C38 172.9(13) . . . . ?
C31 C30 C35 C34 4.4(13) . . . . ?
C31 C32 C33 C34 -4(2) . . . . ?
C26 C25 C24 C23 178.8(9) . . . . ?
C26 C25 C24 N8 1.3(13) . . . . ?
C26 C27 C28 N8 -2(3) . . . . ?
C28 N8 C24 C23 -178.3(9) . . . . ?
C28 N8 C24 C25 -0.6(14) . . . . ?
C28 C27 C26 C25 3(3) . . . . ?
C36 O3 C34 C35 5.5(19) . . . . ?
C36 O3 C34 C33 -174.3(14) . . . . ?
C42 S3 N10 S4 -32.9(16) . . . . ?
N9A S2A C41A C40A -21.8(14) . . . . ?
N9A S2A C41A F5A 107.0(14) . . . . ?
N9A S2A C41A F6A -136.3(14) . . . . ?
S1A N9A S2A O8A 165.3(19) . . . . ?
S1A N9A S2A O7A 44.8(19) . . . . ?
S1A N9A S2A C41A -57.8(15) . . . . ?
S1A C39A C40A C41A -35.5(14) . . . . ?
S1A C39A C40A F4A 82.9(15) . . . . ?
S1A C39A C40A F3A -149.6(13) . . . . ?
C39A C40A C41A S2A 69.0(13) . . . . ?
C39A C40A C41A F5A -61.6(16) . . . . ?
C39A C40A C41A F6A -174.5(12) . . . . ?
S2A N9A S1A O6A -159.4(17) . . . . ?
S2A N9A S1A O5A -12(2) . . . . ?
S2A N9A S1A C39A 85.3(13) . . . . ?
F1A C39A C40A C41A 78.3(15) . . . . ?
F1A C39A C40A F4A -163.4(15) . . . . ?
F1A C39A C40A F3A -35.9(17) . . . . ?
F2A C39A C40A C41A -152.6(15) . . . . ?
F2A C39A C40A F4A -34(2) . . . . ?
F2A C39A C40A F3A 93.2(18) . . . . ?
O8A S2A C41A C40A 102(2) . . . . ?
O8A S2A C41A F5A -129(2) . . . . ?
O8A S2A C41A F6A -12(2) . . . . ?
O7A S2A C41A C40A -122.9(17) . . . . ?
O7A S2A C41A F5A 6.0(19) . . . . ?
O7A S2A C41A F6A 122.7(18) . . . . ?
F4A C40A C41A S2A -50.8(15) . . . . ?
F4A C40A C41A F5A 178.6(14) . . . . ?
F4A C40A C41A F6A 65.6(15) . . . . ?
F3A C40A C41A S2A -171.1(13) . . . . ?
F3A C40A C41A F5A 58.3(17) . . . . ?
F3A C40A C41A F6A -54.7(16) . . . . ?
N10A S4A C44A F11A -173(3) . . . . ?
N10A S4A C44A F12A 64(3) . . . . ?
N10A S4A C44A C43A -39(3) . . . . ?
N10A S3A C42A C43A 18(3) . . . . ?
N10A S3A C42A F8A -121(3) . . . . ?
N10A S3A C42A F7A 136(3) . . . . ?
S4A N10A S3A O9A 81(4) . . . . ?
S4A N10A S3A O10A -144(4) . . . . ?
S4A N10A S3A C42A -12(4) . . . . ?
S4A C44A C43A C42A 49(3) . . . . ?
S4A C44A C43A F9A -69(2) . . . . ?
S4A C44A C43A F10A 177(2) . . . . ?
O11A S4A C44A F11A -56(3) . . . . ?
O11A S4A C44A F12A -179(3) . . . . ?
O11A S4A C44A C43A 78(2) . . . . ?
O12A S4A C44A F11A 69(3) . . . . ?
O12A S4A C44A F12A -54(3) . . . . ?
O12A S4A C44A C43A -158(2) . . . . ?
C44A C43A C42A S3A -40(3) . . . . ?
C44A C43A C42A F8A 101(3) . . . . ?
C44A C43A C42A F7A -159(2) . . . . ?
S3A N10A S4A O11A -97(4) . . . . ?
S3A N10A S4A O12A 139(4) . . . . ?
S3A N10A S4A C44A 21(4) . . . . ?
F11A C44A C43A C42A -179(2) . . . . ?
F11A C44A C43A F9A 63(3) . . . . ?
F11A C44A C43A F10A -51(3) . . . . ?
F12A C44A C43A C42A -64(2) . . . . ?
F12A C44A C43A F9A 177.7(19) . . . . ?
F12A C44A C43A F10A 63(2) . . . . ?
O9A S3A C42A C43A -76(3) . . . . ?
O9A S3A C42A F8A 144(3) . . . . ?
O9A S3A C42A F7A 41(3) . . . . ?
O10A S3A C42A C43A 154(3) . . . . ?
O10A S3A C42A F8A 14(4) . . . . ?
O10A S3A C42A F7A -89(3) . . . . ?
F9A C43A C42A S3A 66(3) . . . . ?
F9A C43A C42A F8A -153(3) . . . . ?
F9A C43A C42A F7A -54(3) . . . . ?
F10A C43A C42A S3A -167(3) . . . . ?
F10A C43A C42A F8A -26(3) . . . . ?
F10A C43A C42A F7A 73(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
####################################################################### 
# 
# 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_FePy3OMe_HFDF_123K_Xray
_database_code_depnum_ccdc_archive 'CCDC 2174215'
loop_
_audit_author_name
_audit_author_address
'Takumi Nakanishi'
;Kyushu University
Japan
;
_audit_update_record             
;
2022-05-23 deposited with the CCDC.	2023-04-13 downloaded from the CCDC.
;
_audit_creation_date             2022-02-12
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H32 Fe N8 O4, 2(C3 F6 N O4 S2)'
_chemical_formula_sum            'C44 H32 F12 Fe N10 O12 S4'
_chemical_formula_weight         1304.88
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   17.0591(6)
_cell_length_b                   17.8559(4)
_cell_length_c                   18.1668(7)
_cell_angle_alpha                90
_cell_angle_beta                 117.356(5)
_cell_angle_gamma                90
_cell_volume                     4914.9(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13543
_cell_measurement_temperature    123.15
_cell_measurement_theta_max      30.4490
_cell_measurement_theta_min      2.4550
_shelx_estimated_absorpt_T_max   0.924
_shelx_estimated_absorpt_T_min   0.870
_exptl_absorpt_coefficient_mu    0.598
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81396
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.43a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic blackish green'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   blackish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.763
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2640
_exptl_crystal_size_max          0.239
_exptl_crystal_size_mid          0.178
_exptl_crystal_size_min          0.135
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0161
_diffrn_reflns_av_unetI/netI     0.0187
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            23307
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         2.502
_diffrn_ambient_temperature      123.15
_diffrn_detector_area_resol_mean 5.811
_diffrn_detector_type            'HPC area detector'
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     28.00  68.00   0.50   21.64    --  -15.90  45.00  30.00   80
  2  ω    -99.00 -48.00   0.50   21.64    --  -15.90  45.00 150.00  102
  3  ω     46.00  73.00   0.50   21.64    --  -15.90  45.00 150.00   54
  4  ω   -105.00   6.00   0.50   21.64    --  -15.90  45.00  30.00  222
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8057
_reflns_number_total             8807
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.43a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.41.43a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.41.43a (Rigaku OD, 2019)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.842
_refine_diff_density_min         -0.518
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     750
_refine_ls_number_reflns         8807
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0429
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0586P)²+8.5243P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1141
_refine_ls_wR_factor_ref         0.1166
_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
2.a Aromatic/amide H refined with riding coordinates:
 N7(H2), N4(H1), C18(H3), C19(H38), C1(H19), C4(H16), C26(H30), C20(H37),
 C22(H35), C21(H36), C15(H5A), C2(H18), C11(H14), C16(H4), C14(H6), C36(H21),
 C8(H11), C3(H17), C32(H25), C10(H13), C28(H32), C27(H31), C33(H24), C9(H12),
 C29(H33), C34(H23)
2.b Idealised Me refined as rotating group:
 C37(H8A,H8B,H8C), C38(H27A,H27B,H27C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.22861(2) 0.30853(2) 0.42751(2) 0.01801(10) Uani 1 1 d . . . . .
S1 S 0.37179(4) 0.44918(4) 0.81864(4) 0.02383(15) Uani 1 1 d . . . . .
S2 S 0.52075(4) 0.38533(4) 0.93854(4) 0.02744(16) Uani 1 1 d . . . . .
S4 S 0.90829(5) 0.29808(4) 0.92300(5) 0.03526(18) Uani 1 1 d . . . . .
S3 S 0.87621(5) 0.34250(4) 0.76739(5) 0.03600(19) Uani 1 1 d . . . . .
F5 F 0.61264(10) 0.43696(9) 0.86812(11) 0.0345(4) Uani 1 1 d . . . . .
F6 F 0.61383(11) 0.31565(10) 0.87869(11) 0.0373(4) Uani 1 1 d . . . . .
F1 F 0.45828(12) 0.49895(9) 0.74257(11) 0.0364(4) Uani 1 1 d . . . . .
F4 F 0.44837(11) 0.30526(9) 0.76201(11) 0.0362(4) Uani 1 1 d . . . . .
F3 F 0.52674(12) 0.37442(10) 0.72210(10) 0.0357(4) Uani 1 1 d . . . . .
F2 F 0.35460(11) 0.41890(12) 0.67091(10) 0.0426(4) Uani 1 1 d . . . . .
F11 F 0.92373(13) 0.41224(10) 1.01848(11) 0.0430(4) Uani 1 1 d . . . . .
O1 O 0.26361(11) 0.41313(10) 0.43218(11) 0.0227(4) Uani 1 1 d . . . . .
O2 O 0.19655(12) 0.33061(10) 0.51866(11) 0.0241(4) Uani 1 1 d . . . . .
O6 O 0.31777(12) 0.38513(11) 0.80867(13) 0.0313(4) Uani 1 1 d . . . . .
F12 F 0.79203(13) 0.39206(12) 0.92305(14) 0.0529(5) Uani 1 1 d . . . . .
O5 O 0.33033(13) 0.52072(12) 0.79663(13) 0.0353(5) Uani 1 1 d . . . . .
N6 N 0.10882(14) 0.32992(12) 0.36356(13) 0.0210(4) Uani 1 1 d . . . . .
O8 O 0.47757(14) 0.31552(12) 0.93465(13) 0.0355(5) Uani 1 1 d . . . . .
N5 N 0.21628(13) 0.29507(11) 0.31449(13) 0.0200(4) Uani 1 1 d . . . . .
F9 F 0.97625(15) 0.46108(12) 0.91047(13) 0.0562(6) Uani 1 1 d . . . . .
N2 N 0.34938(14) 0.29893(11) 0.49702(13) 0.0204(4) Uani 1 1 d . . . . .
O3 O 0.56818(14) 0.60270(11) 0.66192(15) 0.0424(6) Uani 1 1 d . . . . .
N1 N 0.23341(14) 0.20013(12) 0.44784(13) 0.0217(4) Uani 1 1 d . . . . .
F8 F 0.75641(15) 0.43243(14) 0.76434(14) 0.0688(7) Uani 1 1 d . . . . .
N7 N 0.06695(14) 0.35252(12) 0.40812(14) 0.0244(5) Uani 1 1 d . . . . .
H2 H 0.011116 0.366047 0.385197 0.029 Uiso 1 1 calc R U . . .
F10 F 0.8574(2) 0.51732(11) 0.89520(14) 0.0696(7) Uani 1 1 d . . . . .
O7 O 0.59516(15) 0.40532(15) 1.01388(13) 0.0473(6) Uani 1 1 d . . . . .
N4 N 0.53477(14) 0.27016(13) 0.60046(14) 0.0255(5) Uani 1 1 d . . . . .
H1 H 0.519802 0.304176 0.561242 0.031 Uiso 1 1 calc R U . . .
O4 O -0.12723(16) 0.45322(14) 0.52932(16) 0.0464(6) Uani 1 1 d . . . . .
N3 N 0.39867(14) 0.36350(12) 0.51975(13) 0.0228(5) Uani 1 1 d . . . . .
O9 O 0.96596(15) 0.34791(16) 0.78534(15) 0.0508(6) Uani 1 1 d . . . . .
O10 O 0.81160(15) 0.32806(16) 0.68491(15) 0.0543(7) Uani 1 1 d . . . . .
O11 O 1.00157(15) 0.30013(14) 0.95681(15) 0.0471(6) Uani 1 1 d . . . . .
F7 F 0.8617(2) 0.48720(13) 0.75048(15) 0.0799(8) Uani 1 1 d . . . . .
N9 N 0.45849(15) 0.45571(13) 0.90384(14) 0.0273(5) Uani 1 1 d . . . . .
C24 C 0.06936(16) 0.32760(14) 0.28281(16) 0.0224(5) Uani 1 1 d . . . . .
C23 C 0.13401(16) 0.31088(13) 0.25227(16) 0.0200(5) Uani 1 1 d . . . . .
N8 N -0.06333(15) 0.38719(14) 0.26516(16) 0.0325(5) Uani 1 1 d . . . . .
N10 N 0.85590(18) 0.28964(15) 0.82609(18) 0.0422(7) Uani 1 1 d . . . . .
O12 O 0.8713(2) 0.24897(14) 0.96075(19) 0.0628(8) Uani 1 1 d . . . . .
C30 C 0.11919(17) 0.35212(14) 0.49040(16) 0.0214(5) Uani 1 1 d . . . . .
C18 C 0.46267(17) 0.51107(14) 0.57130(16) 0.0232(5) Uani 1 1 d . . . . .
H3 H 0.500980 0.470116 0.597488 0.028 Uiso 1 1 calc R U . . .
C19 C 0.28083(17) 0.28003(14) 0.29423(17) 0.0232(5) Uani 1 1 d . . . . .
H38 H 0.337614 0.267309 0.337033 0.028 Uiso 1 1 calc R U . . .
C1 C 0.16717(18) 0.15110(16) 0.41265(17) 0.0268(6) Uani 1 1 d . . . . .
H19 H 0.109434 0.169421 0.378157 0.032 Uiso 1 1 calc R U . . .
C4 C 0.33310(18) 0.09752(15) 0.50891(17) 0.0269(6) Uani 1 1 d . . . . .
H16 H 0.391522 0.079628 0.541281 0.032 Uiso 1 1 calc R U . . .
C12 C 0.34355(17) 0.42122(14) 0.48275(15) 0.0211(5) Uani 1 1 d . . . . .
C5 C 0.31633(17) 0.17360(14) 0.49792(16) 0.0218(5) Uani 1 1 d . . . . .
C6 C 0.38196(16) 0.23392(14) 0.53171(15) 0.0210(5) Uani 1 1 d . . . . .
C7 C 0.47146(17) 0.22357(14) 0.59848(17) 0.0235(5) Uani 1 1 d . . . . .
C39 C 0.41889(18) 0.43444(16) 0.74668(16) 0.0271(6) Uani 1 1 d . . . . .
C26 C -0.07427(18) 0.30558(17) 0.15652(18) 0.0312(6) Uani 1 1 d . . . . .
H30 H -0.046883 0.271874 0.134939 0.037 Uiso 1 1 calc R U . . .
C20 C 0.26795(18) 0.28231(15) 0.21326(17) 0.0260(6) Uani 1 1 d . . . . .
H37 H 0.315116 0.270999 0.200999 0.031 Uiso 1 1 calc R U . . .
C13 C 0.37867(17) 0.49877(14) 0.50642(16) 0.0216(5) Uani 1 1 d . . . . .
C40 C 0.48902(18) 0.37173(14) 0.77276(16) 0.0239(5) Uani 1 1 d . . . . .
C25 C -0.02608(17) 0.34107(15) 0.23103(17) 0.0254(6) Uani 1 1 d . . . . .
C22 C 0.11799(17) 0.31539(14) 0.17033(17) 0.0248(6) Uani 1 1 d . . . . .
H35 H 0.060921 0.328115 0.128017 0.030 Uiso 1 1 calc R U . . .
C21 C 0.18631(18) 0.30109(15) 0.15084(17) 0.0266(6) Uani 1 1 d . . . . .
H36 H 0.176723 0.304245 0.095118 0.032 Uiso 1 1 calc R U . . .
C15 C 0.35163(19) 0.63100(15) 0.49346(18) 0.0309(6) Uani 1 1 d . . . . .
H5A H 0.313925 0.672121 0.466609 0.037 Uiso 1 1 calc R U . . .
C31 C 0.07952(18) 0.37922(14) 0.54344(17) 0.0261(6) Uani 1 1 d . . . . .
C41 C 0.56212(17) 0.37671(14) 0.86250(17) 0.0250(6) Uani 1 1 d . . . . .
C17 C 0.48971(18) 0.58381(16) 0.59722(18) 0.0288(6) Uani 1 1 d . . . . .
C2 C 0.17970(19) 0.07472(16) 0.42469(18) 0.0320(6) Uani 1 1 d . . . . .
H18 H 0.130961 0.041405 0.400508 0.038 Uiso 1 1 calc R U . . .
C11 C 0.61904(18) 0.26744(17) 0.65882(19) 0.0324(6) Uani 1 1 d . . . . .
H14 H 0.661034 0.301148 0.656687 0.039 Uiso 1 1 calc R U . . .
C16 C 0.43351(19) 0.64367(16) 0.55813(19) 0.0329(6) Uani 1 1 d . . . . .
H4 H 0.452044 0.693408 0.576389 0.040 Uiso 1 1 calc R U . . .
C14 C 0.32317(18) 0.55834(15) 0.46675(17) 0.0250(5) Uani 1 1 d . . . . .
H6 H 0.266342 0.549699 0.421824 0.030 Uiso 1 1 calc R U . . .
C36 C -0.00830(19) 0.40092(15) 0.50769(19) 0.0291(6) Uani 1 1 d . . . . .
H21 H -0.044347 0.396892 0.449531 0.035 Uiso 1 1 calc R U . . .
C8 C 0.49533(19) 0.17180(16) 0.66139(18) 0.0310(6) Uani 1 1 d . . . . .
H11 H 0.452522 0.138489 0.662614 0.037 Uiso 1 1 calc R U . . .
C44 C 0.87699(19) 0.39297(16) 0.93896(19) 0.0317(6) Uani 1 1 d . . . . .
C3 C 0.2631(2) 0.04768(16) 0.47180(18) 0.0322(6) Uani 1 1 d . . . . .
H17 H 0.273067 -0.004751 0.479127 0.039 Uiso 1 1 calc R U . . .
C37 C 0.62967(19) 0.54409(16) 0.70156(19) 0.0331(7) Uani 1 1 d . . . . .
H8A H 0.641242 0.517315 0.660467 0.050 Uiso 1 1 calc R U . . .
H8B H 0.605254 0.509222 0.727375 0.050 Uiso 1 1 calc R U . . .
H8C H 0.684902 0.565309 0.744181 0.050 Uiso 1 1 calc R U . . .
C32 C 0.1325(2) 0.38394(16) 0.62825(18) 0.0309(6) Uani 1 1 d . . . . .
H25 H 0.192657 0.369222 0.652112 0.037 Uiso 1 1 calc R U . . .
C10 C 0.64445(19) 0.21656(17) 0.7210(2) 0.0367(7) Uani 1 1 d . . . . .
H13 H 0.704165 0.214002 0.762467 0.044 Uiso 1 1 calc R U . . .
C35 C -0.0429(2) 0.42880(17) 0.5585(2) 0.0357(7) Uani 1 1 d . . . . .
C28 C -0.20162(19) 0.36874(19) 0.1468(2) 0.0396(8) Uani 1 1 d . . . . .
H32 H -0.262714 0.380390 0.117699 0.048 Uiso 1 1 calc R U . . .
C27 C -0.1646(2) 0.3204(2) 0.1134(2) 0.0399(8) Uani 1 1 d . . . . .
H31 H -0.199856 0.297174 0.061438 0.048 Uiso 1 1 calc R U . . .
C43 C 0.8894(2) 0.45219(17) 0.8841(2) 0.0411(8) Uani 1 1 d . . . . .
C33 C 0.0966(2) 0.41033(18) 0.6777(2) 0.0397(7) Uani 1 1 d . . . . .
H24 H 0.132131 0.412569 0.736076 0.048 Uiso 1 1 calc R U . . .
C9 C 0.5819(2) 0.16853(17) 0.7228(2) 0.0371(7) Uani 1 1 d . . . . .
H12 H 0.598448 0.133083 0.766418 0.045 Uiso 1 1 calc R U . . .
C29 C -0.1498(2) 0.40035(19) 0.2228(2) 0.0401(7) Uani 1 1 d . . . . .
H33 H -0.176543 0.432848 0.246142 0.048 Uiso 1 1 calc R U . . .
C34 C 0.0101(2) 0.43340(19) 0.6435(2) 0.0429(8) Uani 1 1 d . . . . .
H23 H -0.013414 0.452510 0.678021 0.052 Uiso 1 1 calc R U . . .
C38 C -0.1849(2) 0.4439(2) 0.4435(2) 0.0441(8) Uani 1 1 d . . . . .
H27A H -0.161685 0.471445 0.411078 0.066 Uiso 1 1 calc R U . . .
H27B H -0.243521 0.463254 0.430873 0.066 Uiso 1 1 calc R U . . .
H27C H -0.189388 0.390593 0.429305 0.066 Uiso 1 1 calc R U . . .
C42 C 0.8463(3) 0.43383(19) 0.7919(2) 0.0491(9) 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 O1 1.9508(18) . ?
Fe1 O2 2.0071(18) . ?
Fe1 N6 1.868(2) . ?
Fe1 N5 1.980(2) . ?
Fe1 N2 1.865(2) . ?
Fe1 N1 1.965(2) . ?
S1 O6 1.427(2) . ?
S1 O5 1.425(2) . ?
S1 N9 1.579(2) . ?
S1 C39 1.841(3) . ?
S2 O8 1.433(2) . ?
S2 O7 1.420(2) . ?
S2 N9 1.578(2) . ?
S2 C41 1.824(3) . ?
S4 O11 1.419(2) . ?
S4 N10 1.573(3) . ?
S4 O12 1.427(3) . ?
S4 C44 1.839(3) . ?
S3 O9 1.415(2) . ?
S3 O10 1.417(2) . ?
S3 N10 1.577(3) . ?
S3 C42 1.824(4) . ?
F5 C41 1.353(3) . ?
F6 C41 1.347(3) . ?
F1 C39 1.353(3) . ?
F4 C40 1.343(3) . ?
F3 C40 1.344(3) . ?
F2 C39 1.337(3) . ?
F11 C44 1.335(4) . ?
O1 C12 1.254(3) . ?
O2 C30 1.237(3) . ?
F12 C44 1.341(3) . ?
N6 N7 1.364(3) . ?
N6 C24 1.303(3) . ?
N5 C23 1.367(3) . ?
N5 C19 1.339(3) . ?
F9 C43 1.341(4) . ?
N2 N3 1.374(3) . ?
N2 C6 1.316(3) . ?
O3 C17 1.357(3) . ?
O3 C37 1.421(3) . ?
N1 C1 1.337(3) . ?
N1 C5 1.368(3) . ?
F8 C42 1.377(5) . ?
N7 H2 0.8800 . ?
N7 C30 1.343(3) . ?
F10 C43 1.338(4) . ?
N4 H1 0.8800 . ?
N4 C7 1.351(3) . ?
N4 C11 1.339(4) . ?
O4 C35 1.356(4) . ?
O4 C38 1.420(4) . ?
N3 C12 1.348(3) . ?
F7 C42 1.313(4) . ?
C24 C23 1.475(4) . ?
C24 C25 1.479(3) . ?
C23 C22 1.387(4) . ?
N8 C25 1.352(4) . ?
N8 C29 1.334(4) . ?
C30 C31 1.490(4) . ?
C18 H3 0.9500 . ?
C18 C13 1.392(4) . ?
C18 C17 1.386(4) . ?
C19 H38 0.9500 . ?
C19 C20 1.384(4) . ?
C1 H19 0.9500 . ?
C1 C2 1.382(4) . ?
C4 H16 0.9500 . ?
C4 C5 1.384(4) . ?
C4 C3 1.391(4) . ?
C12 C13 1.491(4) . ?
C5 C6 1.469(3) . ?
C6 C7 1.461(3) . ?
C7 C8 1.378(4) . ?
C39 C40 1.546(4) . ?
C26 H30 0.9500 . ?
C26 C25 1.374(4) . ?
C26 C27 1.396(4) . ?
C20 H37 0.9500 . ?
C20 C21 1.374(4) . ?
C13 C14 1.386(4) . ?
C40 C41 1.534(4) . ?
C22 H35 0.9500 . ?
C22 C21 1.389(4) . ?
C21 H36 0.9500 . ?
C15 H5A 0.9500 . ?
C15 C16 1.369(4) . ?
C15 C14 1.392(4) . ?
C31 C36 1.386(4) . ?
C31 C32 1.385(4) . ?
C17 C16 1.393(4) . ?
C2 H18 0.9500 . ?
C2 C3 1.367(4) . ?
C11 H14 0.9500 . ?
C11 C10 1.356(5) . ?
C16 H4 0.9500 . ?
C14 H6 0.9500 . ?
C36 H21 0.9500 . ?
C36 C35 1.396(4) . ?
C8 H11 0.9500 . ?
C8 C9 1.384(4) . ?
C44 C43 1.532(4) . ?
C3 H17 0.9500 . ?
C37 H8A 0.9800 . ?
C37 H8B 0.9800 . ?
C37 H8C 0.9800 . ?
C32 H25 0.9500 . ?
C32 C33 1.382(4) . ?
C10 H13 0.9500 . ?
C10 C9 1.381(5) . ?
C35 C34 1.387(5) . ?
C28 H32 0.9500 . ?
C28 C27 1.365(5) . ?
C28 C29 1.373(5) . ?
C27 H31 0.9500 . ?
C43 C42 1.525(5) . ?
C33 H24 0.9500 . ?
C33 C34 1.375(5) . ?
C9 H12 0.9500 . ?
C29 H33 0.9500 . ?
C34 H23 0.9500 . ?
C38 H27A 0.9800 . ?
C38 H27B 0.9800 . ?
C38 H27C 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
O1 Fe1 O2 88.28(8) . . ?
O1 Fe1 N5 92.63(8) . . ?
O1 Fe1 N1 161.69(8) . . ?
N6 Fe1 O1 93.25(8) . . ?
N6 Fe1 O2 80.68(8) . . ?
N6 Fe1 N5 79.35(9) . . ?
N6 Fe1 N1 104.92(9) . . ?
N5 Fe1 O2 160.04(8) . . ?
N2 Fe1 O1 80.66(8) . . ?
N2 Fe1 O2 95.42(8) . . ?
N2 Fe1 N6 172.92(9) . . ?
N2 Fe1 N5 104.41(9) . . ?
N2 Fe1 N1 81.06(9) . . ?
N1 Fe1 O2 92.42(8) . . ?
N1 Fe1 N5 92.90(9) . . ?
O6 S1 N9 116.29(12) . . ?
O6 S1 C39 105.22(13) . . ?
O5 S1 O6 118.31(12) . . ?
O5 S1 N9 109.23(13) . . ?
O5 S1 C39 104.54(13) . . ?
N9 S1 C39 100.88(12) . . ?
O8 S2 N9 115.89(13) . . ?
O8 S2 C41 104.97(13) . . ?
O7 S2 O8 118.55(15) . . ?
O7 S2 N9 108.94(14) . . ?
O7 S2 C41 105.41(13) . . ?
N9 S2 C41 100.86(12) . . ?
O11 S4 N10 115.75(16) . . ?
O11 S4 O12 117.63(17) . . ?
O11 S4 C44 104.90(14) . . ?
N10 S4 C44 102.00(14) . . ?
O12 S4 N10 109.25(17) . . ?
O12 S4 C44 105.42(15) . . ?
O9 S3 O10 119.32(16) . . ?
O9 S3 N10 115.83(16) . . ?
O9 S3 C42 106.10(18) . . ?
O10 S3 N10 107.47(17) . . ?
O10 S3 C42 104.58(16) . . ?
N10 S3 C42 101.36(16) . . ?
C12 O1 Fe1 110.50(15) . . ?
C30 O2 Fe1 111.21(16) . . ?
N7 N6 Fe1 114.39(16) . . ?
C24 N6 Fe1 123.03(18) . . ?
C24 N6 N7 122.5(2) . . ?
C23 N5 Fe1 114.32(16) . . ?
C19 N5 Fe1 126.91(18) . . ?
C19 N5 C23 118.4(2) . . ?
N3 N2 Fe1 117.35(16) . . ?
C6 N2 Fe1 119.84(17) . . ?
C6 N2 N3 122.1(2) . . ?
C17 O3 C37 117.4(2) . . ?
C1 N1 Fe1 127.01(19) . . ?
C1 N1 C5 118.7(2) . . ?
C5 N1 Fe1 114.03(16) . . ?
N6 N7 H2 123.3 . . ?
C30 N7 N6 113.5(2) . . ?
C30 N7 H2 123.3 . . ?
C7 N4 H1 118.2 . . ?
C11 N4 H1 118.2 . . ?
C11 N4 C7 123.6(2) . . ?
C35 O4 C38 117.8(2) . . ?
C12 N3 N2 107.5(2) . . ?
S2 N9 S1 119.23(15) . . ?
N6 C24 C23 109.9(2) . . ?
N6 C24 C25 124.0(2) . . ?
C23 C24 C25 126.1(2) . . ?
N5 C23 C24 113.1(2) . . ?
N5 C23 C22 121.4(2) . . ?
C22 C23 C24 125.4(2) . . ?
C29 N8 C25 118.1(3) . . ?
S4 N10 S3 120.73(17) . . ?
O2 C30 N7 120.0(2) . . ?
O2 C30 C31 123.2(2) . . ?
N7 C30 C31 116.9(2) . . ?
C13 C18 H3 120.4 . . ?
C17 C18 H3 120.4 . . ?
C17 C18 C13 119.2(2) . . ?
N5 C19 H38 118.8 . . ?
N5 C19 C20 122.5(2) . . ?
C20 C19 H38 118.8 . . ?
N1 C1 H19 118.8 . . ?
N1 C1 C2 122.3(3) . . ?
C2 C1 H19 118.8 . . ?
C5 C4 H16 120.5 . . ?
C5 C4 C3 118.9(3) . . ?
C3 C4 H16 120.5 . . ?
O1 C12 N3 123.5(2) . . ?
O1 C12 C13 118.4(2) . . ?
N3 C12 C13 118.1(2) . . ?
N1 C5 C4 121.2(2) . . ?
N1 C5 C6 112.4(2) . . ?
C4 C5 C6 126.3(2) . . ?
N2 C6 C5 111.9(2) . . ?
N2 C6 C7 124.0(2) . . ?
C7 C6 C5 124.0(2) . . ?
N4 C7 C6 117.5(2) . . ?
N4 C7 C8 117.6(2) . . ?
C8 C7 C6 124.8(2) . . ?
F1 C39 S1 107.91(18) . . ?
F1 C39 C40 107.4(2) . . ?
F2 C39 S1 109.98(18) . . ?
F2 C39 F1 108.2(2) . . ?
F2 C39 C40 108.6(2) . . ?
C40 C39 S1 114.51(18) . . ?
C25 C26 H30 120.9 . . ?
C25 C26 C27 118.2(3) . . ?
C27 C26 H30 120.9 . . ?
C19 C20 H37 120.3 . . ?
C21 C20 C19 119.3(2) . . ?
C21 C20 H37 120.3 . . ?
C18 C13 C12 120.7(2) . . ?
C14 C13 C18 120.7(2) . . ?
C14 C13 C12 118.3(2) . . ?
F4 C40 F3 108.0(2) . . ?
F4 C40 C39 108.7(2) . . ?
F4 C40 C41 108.6(2) . . ?
F3 C40 C39 108.1(2) . . ?
F3 C40 C41 108.3(2) . . ?
C41 C40 C39 114.9(2) . . ?
N8 C25 C24 114.8(2) . . ?
N8 C25 C26 122.6(2) . . ?
C26 C25 C24 122.5(3) . . ?
C23 C22 H35 120.4 . . ?
C23 C22 C21 119.2(2) . . ?
C21 C22 H35 120.4 . . ?
C20 C21 C22 119.1(3) . . ?
C20 C21 H36 120.5 . . ?
C22 C21 H36 120.5 . . ?
C16 C15 H5A 119.7 . . ?
C16 C15 C14 120.5(3) . . ?
C14 C15 H5A 119.7 . . ?
C36 C31 C30 120.1(2) . . ?
C32 C31 C30 118.8(2) . . ?
C32 C31 C36 121.1(3) . . ?
F5 C41 S2 109.30(18) . . ?
F5 C41 C40 107.7(2) . . ?
F6 C41 S2 110.21(19) . . ?
F6 C41 F5 107.3(2) . . ?
F6 C41 C40 108.4(2) . . ?
C40 C41 S2 113.67(18) . . ?
O3 C17 C18 124.7(2) . . ?
O3 C17 C16 115.1(2) . . ?
C18 C17 C16 120.1(3) . . ?
C1 C2 H18 120.4 . . ?
C3 C2 C1 119.2(3) . . ?
C3 C2 H18 120.4 . . ?
N4 C11 H14 120.0 . . ?
N4 C11 C10 120.0(3) . . ?
C10 C11 H14 120.0 . . ?
C15 C16 C17 120.2(3) . . ?
C15 C16 H4 119.9 . . ?
C17 C16 H4 119.9 . . ?
C13 C14 C15 119.2(3) . . ?
C13 C14 H6 120.4 . . ?
C15 C14 H6 120.4 . . ?
C31 C36 H21 120.5 . . ?
C31 C36 C35 119.0(3) . . ?
C35 C36 H21 120.5 . . ?
C7 C8 H11 120.1 . . ?
C7 C8 C9 119.7(3) . . ?
C9 C8 H11 120.1 . . ?
F11 C44 S4 109.62(19) . . ?
F11 C44 F12 106.6(3) . . ?
F11 C44 C43 109.5(2) . . ?
F12 C44 S4 108.5(2) . . ?
F12 C44 C43 109.0(3) . . ?
C43 C44 S4 113.4(2) . . ?
C4 C3 H17 120.3 . . ?
C2 C3 C4 119.5(3) . . ?
C2 C3 H17 120.3 . . ?
O3 C37 H8A 109.5 . . ?
O3 C37 H8B 109.5 . . ?
O3 C37 H8C 109.5 . . ?
H8A C37 H8B 109.5 . . ?
H8A C37 H8C 109.5 . . ?
H8B C37 H8C 109.5 . . ?
C31 C32 H25 120.4 . . ?
C33 C32 C31 119.2(3) . . ?
C33 C32 H25 120.4 . . ?
C11 C10 H13 120.6 . . ?
C11 C10 C9 118.8(3) . . ?
C9 C10 H13 120.6 . . ?
O4 C35 C36 123.5(3) . . ?
O4 C35 C34 116.6(3) . . ?
C34 C35 C36 119.9(3) . . ?
C27 C28 H32 120.3 . . ?
C27 C28 C29 119.4(3) . . ?
C29 C28 H32 120.3 . . ?
C26 C27 H31 120.4 . . ?
C28 C27 C26 119.1(3) . . ?
C28 C27 H31 120.4 . . ?
F9 C43 C44 108.0(3) . . ?
F9 C43 C42 108.2(3) . . ?
F10 C43 F9 107.7(3) . . ?
F10 C43 C44 108.3(3) . . ?
F10 C43 C42 109.1(3) . . ?
C42 C43 C44 115.2(3) . . ?
C32 C33 H24 119.6 . . ?
C34 C33 C32 120.8(3) . . ?
C34 C33 H24 119.6 . . ?
C8 C9 H12 119.9 . . ?
C10 C9 C8 120.3(3) . . ?
C10 C9 H12 119.9 . . ?
N8 C29 C28 122.5(3) . . ?
N8 C29 H33 118.7 . . ?
C28 C29 H33 118.7 . . ?
C35 C34 H23 120.0 . . ?
C33 C34 C35 120.1(3) . . ?
C33 C34 H23 120.0 . . ?
O4 C38 H27A 109.5 . . ?
O4 C38 H27B 109.5 . . ?
O4 C38 H27C 109.5 . . ?
H27A C38 H27B 109.5 . . ?
H27A C38 H27C 109.5 . . ?
H27B C38 H27C 109.5 . . ?
F8 C42 S3 106.6(2) . . ?
F8 C42 C43 107.3(3) . . ?
F7 C42 S3 110.9(3) . . ?
F7 C42 F8 106.7(3) . . ?
F7 C42 C43 110.6(3) . . ?
C43 C42 S3 114.4(2) . . ?

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 O1 C12 N3 7.8(3) . . . . ?
Fe1 O1 C12 C13 -169.16(17) . . . . ?
Fe1 O2 C30 N7 5.0(3) . . . . ?
Fe1 O2 C30 C31 -174.22(19) . . . . ?
Fe1 N6 N7 C30 -2.7(3) . . . . ?
Fe1 N6 C24 C23 -3.6(3) . . . . ?
Fe1 N6 C24 C25 177.23(19) . . . . ?
Fe1 N5 C23 C24 -5.6(3) . . . . ?
Fe1 N5 C23 C22 170.01(19) . . . . ?
Fe1 N5 C19 C20 -170.38(19) . . . . ?
Fe1 N2 N3 C12 -0.7(3) . . . . ?
Fe1 N2 C6 C5 9.4(3) . . . . ?
Fe1 N2 C6 C7 -168.02(19) . . . . ?
Fe1 N1 C1 C2 173.0(2) . . . . ?
Fe1 N1 C5 C4 -170.8(2) . . . . ?
Fe1 N1 C5 C6 5.5(3) . . . . ?
S1 C39 C40 F4 71.9(2) . . . . ?
S1 C39 C40 F3 -171.08(17) . . . . ?
S1 C39 C40 C41 -50.0(3) . . . . ?
S4 C44 C43 F9 -69.1(3) . . . . ?
S4 C44 C43 F10 174.5(2) . . . . ?
S4 C44 C43 C42 52.0(4) . . . . ?
F1 C39 C40 F4 -168.3(2) . . . . ?
F1 C39 C40 F3 -51.3(3) . . . . ?
F1 C39 C40 C41 69.8(3) . . . . ?
F4 C40 C41 S2 -70.0(2) . . . . ?
F4 C40 C41 F5 168.7(2) . . . . ?
F4 C40 C41 F6 52.9(3) . . . . ?
F3 C40 C41 S2 172.90(17) . . . . ?
F3 C40 C41 F5 51.6(3) . . . . ?
F3 C40 C41 F6 -64.2(3) . . . . ?
F2 C39 C40 F4 -51.4(3) . . . . ?
F2 C39 C40 F3 65.6(3) . . . . ?
F2 C39 C40 C41 -173.3(2) . . . . ?
F11 C44 C43 F9 53.6(3) . . . . ?
F11 C44 C43 F10 -62.8(3) . . . . ?
F11 C44 C43 C42 174.7(3) . . . . ?
O1 Fe1 N6 N7 -83.73(17) . . . . ?
O1 Fe1 N6 C24 92.6(2) . . . . ?
O1 Fe1 N2 N3 3.54(17) . . . . ?
O1 Fe1 N2 C6 173.8(2) . . . . ?
O1 C12 C13 C18 170.1(2) . . . . ?
O1 C12 C13 C14 -4.9(3) . . . . ?
O2 Fe1 N6 N7 3.98(16) . . . . ?
O2 Fe1 N6 C24 -179.7(2) . . . . ?
O2 Fe1 N2 N3 -83.82(18) . . . . ?
O2 Fe1 N2 C6 86.4(2) . . . . ?
O2 C30 C31 C36 -178.5(2) . . . . ?
O2 C30 C31 C32 3.0(4) . . . . ?
O6 S1 N9 S2 47.7(2) . . . . ?
O6 S1 C39 F1 169.50(17) . . . . ?
O6 S1 C39 F2 51.6(2) . . . . ?
O6 S1 C39 C40 -70.9(2) . . . . ?
F12 C44 C43 F9 169.8(2) . . . . ?
F12 C44 C43 F10 53.4(3) . . . . ?
F12 C44 C43 C42 -69.1(4) . . . . ?
O5 S1 N9 S2 -175.23(15) . . . . ?
O5 S1 C39 F1 44.2(2) . . . . ?
O5 S1 C39 F2 -73.7(2) . . . . ?
O5 S1 C39 C40 163.73(19) . . . . ?
N6 N7 C30 O2 -1.8(3) . . . . ?
N6 N7 C30 C31 177.4(2) . . . . ?
N6 C24 C23 N5 5.8(3) . . . . ?
N6 C24 C23 C22 -169.6(2) . . . . ?
N6 C24 C25 N8 28.5(4) . . . . ?
N6 C24 C25 C26 -147.4(3) . . . . ?
O8 S2 N9 S1 -45.1(2) . . . . ?
O8 S2 C41 F5 -173.23(17) . . . . ?
O8 S2 C41 F6 -55.6(2) . . . . ?
O8 S2 C41 C40 66.4(2) . . . . ?
N5 Fe1 N6 N7 -175.80(18) . . . . ?
N5 Fe1 N6 C24 0.5(2) . . . . ?
N5 Fe1 N2 N3 93.86(18) . . . . ?
N5 Fe1 N2 C6 -95.9(2) . . . . ?
N5 C23 C22 C21 2.2(4) . . . . ?
N5 C19 C20 C21 0.4(4) . . . . ?
F9 C43 C42 S3 68.0(3) . . . . ?
F9 C43 C42 F8 -174.0(3) . . . . ?
F9 C43 C42 F7 -58.0(4) . . . . ?
N2 N3 C12 O1 -5.0(3) . . . . ?
N2 N3 C12 C13 172.0(2) . . . . ?
N2 C6 C7 N4 -30.6(4) . . . . ?
N2 C6 C7 C8 146.6(3) . . . . ?
O3 C17 C16 C15 -178.3(3) . . . . ?
N1 Fe1 N6 N7 94.01(18) . . . . ?
N1 Fe1 N6 C24 -89.7(2) . . . . ?
N1 Fe1 N2 N3 -175.42(19) . . . . ?
N1 Fe1 N2 C6 -5.16(19) . . . . ?
N1 C1 C2 C3 -2.3(4) . . . . ?
N1 C5 C6 N2 -9.3(3) . . . . ?
N1 C5 C6 C7 168.1(2) . . . . ?
N7 N6 C24 C23 172.5(2) . . . . ?
N7 N6 C24 C25 -6.7(4) . . . . ?
N7 C30 C31 C36 2.2(4) . . . . ?
N7 C30 C31 C32 -176.2(2) . . . . ?
F10 C43 C42 S3 -175.0(3) . . . . ?
F10 C43 C42 F8 -57.1(4) . . . . ?
F10 C43 C42 F7 58.9(4) . . . . ?
O7 S2 N9 S1 178.21(16) . . . . ?
O7 S2 C41 F5 -47.3(2) . . . . ?
O7 S2 C41 F6 70.3(2) . . . . ?
O7 S2 C41 C40 -167.72(19) . . . . ?
N4 C7 C8 C9 -0.9(4) . . . . ?
N4 C11 C10 C9 -0.4(4) . . . . ?
O4 C35 C34 C33 -179.4(3) . . . . ?
N3 N2 C6 C5 179.2(2) . . . . ?
N3 N2 C6 C7 1.8(4) . . . . ?
N3 C12 C13 C18 -7.0(4) . . . . ?
N3 C12 C13 C14 178.0(2) . . . . ?
O9 S3 N10 S4 51.1(2) . . . . ?
O9 S3 C42 F8 172.2(2) . . . . ?
O9 S3 C42 F7 56.4(3) . . . . ?
O9 S3 C42 C43 -69.5(3) . . . . ?
O10 S3 N10 S4 -172.57(18) . . . . ?
O10 S3 C42 F8 45.2(3) . . . . ?
O10 S3 C42 F7 -70.6(3) . . . . ?
O10 S3 C42 C43 163.5(3) . . . . ?
O11 S4 N10 S3 -50.2(2) . . . . ?
O11 S4 C44 F11 -52.4(2) . . . . ?
O11 S4 C44 F12 -168.5(2) . . . . ?
O11 S4 C44 C43 70.2(3) . . . . ?
N9 S1 C39 F1 -69.19(19) . . . . ?
N9 S1 C39 F2 172.94(19) . . . . ?
N9 S1 C39 C40 50.4(2) . . . . ?
N9 S2 C41 F5 66.00(19) . . . . ?
N9 S2 C41 F6 -176.36(18) . . . . ?
N9 S2 C41 C40 -54.4(2) . . . . ?
C24 N6 N7 C30 -179.0(2) . . . . ?
C24 C23 C22 C21 177.2(2) . . . . ?
C23 N5 C19 C20 2.2(4) . . . . ?
C23 C24 C25 N8 -150.5(2) . . . . ?
C23 C24 C25 C26 33.6(4) . . . . ?
C23 C22 C21 C20 0.4(4) . . . . ?
N10 S4 C44 F11 -173.5(2) . . . . ?
N10 S4 C44 F12 70.4(2) . . . . ?
N10 S4 C44 C43 -50.9(3) . . . . ?
N10 S3 C42 F8 -66.5(2) . . . . ?
N10 S3 C42 F7 177.8(3) . . . . ?
N10 S3 C42 C43 51.9(3) . . . . ?
O12 S4 N10 S3 174.28(19) . . . . ?
O12 S4 C44 F11 72.4(2) . . . . ?
O12 S4 C44 F12 -43.6(3) . . . . ?
O12 S4 C44 C43 -165.0(2) . . . . ?
C30 C31 C36 C35 -177.6(2) . . . . ?
C30 C31 C32 C33 178.8(3) . . . . ?
C18 C13 C14 C15 -1.2(4) . . . . ?
C18 C17 C16 C15 -0.6(5) . . . . ?
C19 N5 C23 C24 -179.1(2) . . . . ?
C19 N5 C23 C22 -3.4(3) . . . . ?
C19 C20 C21 C22 -1.7(4) . . . . ?
C1 N1 C5 C4 3.5(4) . . . . ?
C1 N1 C5 C6 179.8(2) . . . . ?
C1 C2 C3 C4 2.1(4) . . . . ?
C4 C5 C6 N2 166.8(3) . . . . ?
C4 C5 C6 C7 -15.8(4) . . . . ?
C12 C13 C14 C15 173.7(2) . . . . ?
C5 N1 C1 C2 -0.5(4) . . . . ?
C5 C4 C3 C2 0.8(4) . . . . ?
C5 C6 C7 N4 152.3(2) . . . . ?
C5 C6 C7 C8 -30.5(4) . . . . ?
C6 N2 N3 C12 -170.7(2) . . . . ?
C6 C7 C8 C9 -178.1(3) . . . . ?
C7 N4 C11 C10 -1.0(4) . . . . ?
C7 C8 C9 C10 -0.4(5) . . . . ?
C39 S1 N9 S2 -65.49(18) . . . . ?
C39 C40 C41 S2 51.9(3) . . . . ?
C39 C40 C41 F5 -69.4(3) . . . . ?
C39 C40 C41 F6 174.9(2) . . . . ?
C13 C18 C17 O3 176.9(3) . . . . ?
C13 C18 C17 C16 -0.5(4) . . . . ?
C25 C24 C23 N5 -175.0(2) . . . . ?
C25 C24 C23 C22 9.5(4) . . . . ?
C25 N8 C29 C28 0.3(5) . . . . ?
C25 C26 C27 C28 -0.5(4) . . . . ?
C31 C36 C35 O4 178.3(3) . . . . ?
C31 C36 C35 C34 -0.9(4) . . . . ?
C31 C32 C33 C34 -1.5(5) . . . . ?
C41 S2 N9 S1 67.61(18) . . . . ?
C17 C18 C13 C12 -173.4(2) . . . . ?
C17 C18 C13 C14 1.4(4) . . . . ?
C11 N4 C7 C6 179.0(2) . . . . ?
C11 N4 C7 C8 1.6(4) . . . . ?
C11 C10 C9 C8 1.0(5) . . . . ?
C16 C15 C14 C13 0.1(4) . . . . ?
C14 C15 C16 C17 0.8(5) . . . . ?
C36 C31 C32 C33 0.4(4) . . . . ?
C36 C35 C34 C33 -0.2(5) . . . . ?
C44 S4 N10 S3 63.1(2) . . . . ?
C44 C43 C42 S3 -53.0(4) . . . . ?
C44 C43 C42 F8 65.0(4) . . . . ?
C44 C43 C42 F7 -179.0(3) . . . . ?
C3 C4 C5 N1 -3.6(4) . . . . ?
C3 C4 C5 C6 -179.4(3) . . . . ?
C37 O3 C17 C18 5.3(4) . . . . ?
C37 O3 C17 C16 -177.1(3) . . . . ?
C32 C31 C36 C35 0.8(4) . . . . ?
C32 C33 C34 C35 1.4(5) . . . . ?
C27 C26 C25 C24 178.1(3) . . . . ?
C27 C26 C25 N8 2.6(4) . . . . ?
C27 C28 C29 N8 1.7(5) . . . . ?
C29 N8 C25 C24 -178.3(3) . . . . ?
C29 N8 C25 C26 -2.4(4) . . . . ?
C29 C28 C27 C26 -1.5(5) . . . . ?
C38 O4 C35 C36 5.5(4) . . . . ?
C38 O4 C35 C34 -175.3(3) . . . . ?
C42 S3 N10 S4 -63.2(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
####################################################################### 
# 
# 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_fepyneutron_350k
_database_code_depnum_ccdc_archive 'CCDC 2174216'
loop_
_audit_author_name
_audit_author_address
'Takumi Nakanishi'
;Kyushu University
Japan
;
_audit_update_record             
;
2022-05-23 deposited with the CCDC.	2023-04-13 downloaded from the CCDC.
;
_audit_creation_date             2022-05-23
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H32 Fe N8 O4, 2(C3 F6 N O4 S2)'
_chemical_formula_sum            'C44 H32 F12 Fe N10 O12 S4'
_chemical_formula_weight         1304.88
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0064 0.0035
'Neutron Data Booklet, ILL Grenoble, France (2003) ISBN 0-9704143-7-4'
H H 0.0000 0.0000
'Neutron Data Booklet, ILL Grenoble, France (2003) ISBN 0-9704143-7-4'
F F 0.0307 0.0215
'Neutron Data Booklet, ILL Grenoble, France (2003) ISBN 0-9704143-7-4'
Fe Fe 0.2361 1.5553
'Neutron Data Booklet, ILL Grenoble, France (2003) ISBN 0-9704143-7-4'
N N 0.0116 0.0070
'Neutron Data Booklet, ILL Grenoble, France (2003) ISBN 0-9704143-7-4'
O O 0.0197 0.0128
'Neutron Data Booklet, ILL Grenoble, France (2003) ISBN 0-9704143-7-4'
S S 0.1933 0.2439
'Neutron Data Booklet, ILL Grenoble, France (2003) ISBN 0-9704143-7-4'

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

_cell_length_a                   17.84431(5)
_cell_length_b                   18.07445(13)
_cell_length_c                   18.68645(7)
_cell_angle_alpha                90
_cell_angle_beta                 119.1357(2)
_cell_angle_gamma                90
_cell_volume                     5264.28(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    853
_cell_measurement_temperature    350(2)
_cell_measurement_theta_max      83.3
_cell_measurement_theta_min      6.6
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.497
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.646
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2640
_exptl_crystal_size_max          2.5
_exptl_crystal_size_mid          2.0
_exptl_crystal_size_min          1.5
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.3045
_diffrn_reflns_av_unetI/netI     0.2193
_diffrn_reflns_Laue_measured_fraction_full 0.934
_diffrn_reflns_Laue_measured_fraction_max 0.934
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            26221
_diffrn_reflns_point_group_measured_fraction_full 0.934
_diffrn_reflns_point_group_measured_fraction_max 0.934
_diffrn_reflns_theta_full        32.161
_diffrn_reflns_theta_max         32.161
_diffrn_reflns_theta_min         3.482
_diffrn_ambient_temperature      350.0
_diffrn_detector_area_resol_mean '4 mm'
_diffrn_measured_fraction_theta_full 0.934
_diffrn_measured_fraction_theta_max 0.934
_diffrn_measurement_device       
'single-crystal diffractometer SENJU at the BL18 in the MLF of the J-PARC'
_diffrn_measurement_device_type  
'time-of-flight Laue-type single crystal neutron diffractometer'
_diffrn_measurement_method       'time-of-flight Laue method'
_diffrn_radiation_type           neutrons
_diffrn_radiation_wavelength     1 #'0.4 - 4.4'
#The neutron TOF Laue data were measured in wavlength range '0.4 - 4.4' \%A.
#The IUCr checkcif program reads only one wavelength,and a nominal 
#wavelength of 1.0 \%A is used as a reference for checkcif.
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2972
_reflns_number_total             6210
_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       'STARGazer (Ohhara, 2009)'
_computing_data_collection       'STARGazer (Ohhara, 2009)'
_computing_data_reduction        'STARGazer (Ohhara, 2009)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.872
_refine_diff_density_min         -0.695
_refine_diff_density_rms         0.130
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.151
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1238
_refine_ls_number_reflns         6210
_refine_ls_number_restraints     1121
_refine_ls_R_factor_all          0.2435
_refine_ls_R_factor_gt           0.1206
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2902
_refine_ls_wR_factor_ref         0.3493
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 S2-N9 = S1-N9 = S3-N10 = S4-N10
 1.58 with sigma of 0.02
 C43-C42 = C44-C43 = C40-C39 = C41-C40
 1.54 with sigma of 0.02
 S3-C42 = S4-C44 = S2-C41 = S1-C39
 1.83 with sigma of 0.02
 F8-C42 = F7-C42 = F10-C43 = F9-C43 = F11-C44 = F12-C44 = F5-C41 = F6-C41 = F3-
 C40 = F4-C40 = F1-C39 = F2-C39
 1.34 with sigma of 0.02
 S3-O10 = S3-O9 = S4-O12 = S4-O11 = S1-O6 = S2-O8 = S2-O7 = S1-O5
 1.43 with sigma of 0.02
 N9-C39 = C42-N10
 2.63 with sigma of 0.01
 N10-C44 = N9-C41
 2.63 with sigma of 0.01
 O7-N9
 2.45 with sigma of 0.01
 F7-S3 = F12-S4
 2.61 with sigma of 0.01
 F8-S3 = F11-S4
 2.61 with sigma of 0.01
 F8-C43
 2.35 with sigma of 0.01
 F7-C43
 2.35 with sigma of 0.01
 F9-C42
 2.35 with sigma of 0.01
 S1-S2 = S3-S4
 2.73 with sigma of 0.01
 C42-C44 = C39-C41
 2.6 with sigma of 0.01
 C40-S1 = C43-S4
 2.83 with sigma of 0.01
 S2-C40 = S3-C43
 2.83 with sigma of 0.01
 F1-F2 = F3-F4 = F6-F5 = F12-F11 = F9-F10 = F7-F8
 2.15 with sigma of 0.01
 F5-S2 = F1-S1
 2.61 with sigma of 0.01
 F2-S1 = F6-S2
 2.61 with sigma of 0.01
 F1-C40
 2.35 with sigma of 0.01
 F2-C40
 2.35 with sigma of 0.01
 C39-F4
 2.35 with sigma of 0.01
 C39-F3
 2.35 with sigma of 0.01
 C40-F5
 2.35 with sigma of 0.01
 C40-F6
 2.35 with sigma of 0.01
 F4-C41
 2.35 with sigma of 0.01
 O5-O6 = O8-O7 = O11-O12 = O9-O10
 2.45 with sigma of 0.01
 O7-C41
 2.6 with sigma of 0.01
 O7-N9 \\sim O7A-N9A
 with sigma of 0.01
 S1-N9 \\sim S1A-N9A
 with sigma of 0.02
 S2-F5 \\sim S2A-F5A
 with sigma of 0.01
 S2-O7 \\sim S2A-O7A
 with sigma of 0.02
 F5-F6 \\sim F5A-F6A
 with sigma of 0.01
 F5-F1 \\sim F5A-F1A
 with sigma of 0.01
 S2-N9 \\sim S2A-N9A
 with sigma of 0.02
 F5-F3 \\sim F5A-F3A
 with sigma of 0.01
 F7-C42 \\sim F7A-C42A
 with sigma of 0.02
 F5-C39 \\sim F5A-C39A
 with sigma of 0.01
 F5-C41 \\sim F5A-C41A
 with sigma of 0.01
 F5-C40 \\sim F5A-C40A
 with sigma of 0.01
 O8-O7 \\sim O8A-O7A
 with sigma of 0.01
 O6-N9 \\sim O6A-N9A
 with sigma of 0.01
 O5-N9 \\sim O5A-N9A
 with sigma of 0.01
 O8-N9 \\sim O8A-N9A
 with sigma of 0.01
 O7-C41 \\sim O7A-C41A
 with sigma of 0.01
 S3-F7 \\sim S3A-F7A
 with sigma of 0.04
 N9-C39 \\sim N9A-C39A
 with sigma of 0.01
 N9-C41 \\sim N9A-C41A
 with sigma of 0.01
 F8-F7 \\sim F8A-F7A
 with sigma of 0.04
 F7-C43 \\sim F7A-C43A
 with sigma of 0.04
 S1-O6 \\sim S1A-O6A
 with sigma of 0.02
 S1-O5 \\sim S1A-O5A
 with sigma of 0.02
 S1-C39 \\sim S1A-C39A
 with sigma of 0.02
 S2-O8 \\sim S2A-O8A
 with sigma of 0.02
 S2-C41 \\sim S2A-C41A
 with sigma of 0.02
 F6-C41 \\sim F6A-C41A
 with sigma of 0.02
 F2-C39 \\sim F2A-C39A
 with sigma of 0.02
 S1-S2 \\sim S1A-S2A
 with sigma of 0.01
 S1-F1 \\sim S1A-F1A
 with sigma of 0.01
 S1-F2 \\sim S1A-F2A
 with sigma of 0.01
 S2-F6 \\sim S2A-F6A
 with sigma of 0.01
 F1-F3 \\sim F1A-F3A
 with sigma of 0.01
 F1-F2 \\sim F1A-F2A
 with sigma of 0.01
 F1-C39 \\sim F1A-C39A
 with sigma of 0.01
 F1-C41 \\sim F1A-C41A
 with sigma of 0.01
 F4-F3 \\sim F4A-F3A
 with sigma of 0.01
 F4-C39 \\sim F4A-C39A
 with sigma of 0.01
 F4-C41 \\sim F4A-C41A
 with sigma of 0.01
 F3-C39 \\sim F3A-C39A
 with sigma of 0.01
 F3-C41 \\sim F3A-C41A
 with sigma of 0.01
 O6-O5 \\sim O6A-O5A
 with sigma of 0.01
 O6-C39 \\sim O6A-C39A
 with sigma of 0.01
 O5-C39 \\sim O5A-C39A
 with sigma of 0.01
 O8-C41 \\sim O8A-C41A
 with sigma of 0.01
 C39-C41 \\sim C39A-C41A
 with sigma of 0.01
 F4-C40 \\sim F4A-C40A
 with sigma of 0.02
 S1-C40 \\sim S1A-C40A
 with sigma of 0.01
 S2-C40 \\sim S2A-C40A
 with sigma of 0.01
 F6-C40 \\sim F6A-C40A
 with sigma of 0.01
 F1-C40 \\sim F1A-C40A
 with sigma of 0.01
 F3-C40 \\sim F3A-C40A
 with sigma of 0.01
 F2-C40 \\sim F2A-C40A
 with sigma of 0.01
 C39-C40 \\sim C39A-C40A
 with sigma of 0.01
 C40-C41 \\sim C40A-C41A
 with sigma of 0.01
 S4-O11 \\sim S4A-O11A
 with sigma of 0.02
 S4-N10 \\sim S4A-N10A
 with sigma of 0.02
 S4-O12 \\sim S4A-O12A
 with sigma of 0.02
 S4-C44 \\sim S4A-C44A
 with sigma of 0.02
 S3-O9 \\sim S3A-O9A
 with sigma of 0.02
 S3-O10 \\sim S3A-O10A
 with sigma of 0.02
 S3-N10 \\sim S3A-N10A
 with sigma of 0.02
 S3-C42 \\sim S3A-C42A
 with sigma of 0.02
 F11-C44 \\sim F11A-C44A
 with sigma of 0.02
 F12-C44 \\sim F12A-C44A
 with sigma of 0.02
 F9-C43 \\sim F9A-C43A
 with sigma of 0.02
 F8-C42 \\sim F8A-C42A
 with sigma of 0.02
 F10-C43 \\sim F10A-C43A
 with sigma of 0.02
 C44-C43 \\sim C44A-C43A
 with sigma of 0.02
 C43-C42 \\sim C43A-C42A
 with sigma of 0.02
 S4-S3 \\sim S4A-S3A
 with sigma of 0.04
 S4-F11 \\sim S4A-F11A
 with sigma of 0.04
 S4-F12 \\sim S4A-F12A
 with sigma of 0.04
 S4-C43 \\sim S4A-C43A
 with sigma of 0.04
 S3-F8 \\sim S3A-F8A
 with sigma of 0.04
 S3-C43 \\sim S3A-C43A
 with sigma of 0.04
 F11-F12 \\sim F11A-F12A
 with sigma of 0.04
 F11-C43 \\sim F11A-C43A
 with sigma of 0.04
 F12-C43 \\sim F12A-C43A
 with sigma of 0.04
 F9-F10 \\sim F9A-F10A
 with sigma of 0.04
 F9-C44 \\sim F9A-C44A
 with sigma of 0.04
 F9-C42 \\sim F9A-C42A
 with sigma of 0.04
 F8-C43 \\sim F8A-C43A
 with sigma of 0.04
 F10-C44 \\sim F10A-C44A
 with sigma of 0.04
 F10-C42 \\sim F10A-C42A
 with sigma of 0.04
 O9-O10 \\sim O9A-O10A
 with sigma of 0.04
 O9-N10 \\sim O9A-N10A
 with sigma of 0.04
 O9-C42 \\sim O9A-C42A
 with sigma of 0.04
 O10-N10 \\sim O10A-N10A
 with sigma of 0.04
 O10-C42 \\sim O10A-C42A
 with sigma of 0.04
 O11-N10 \\sim O11A-N10A
 with sigma of 0.04
 O11-O12 \\sim O11A-O12A
 with sigma of 0.04
 O11-C44 \\sim O11A-C44A
 with sigma of 0.04
 N10-O12 \\sim N10A-O12A
 with sigma of 0.04
 N10-C44 \\sim N10A-C44A
 with sigma of 0.04
 N10-C42 \\sim N10A-C42A
 with sigma of 0.04
 O12-C44 \\sim O12A-C44A
 with sigma of 0.04
 C44-C42 \\sim C44A-C42A
 with sigma of 0.04
2. Uiso/Uaniso restraints and constraints
N9A \\sim S1A \\sim S2A \\sim O6A \\sim O5A \\sim C39A \\sim O8A \\sim O7A
\\sim C41A \\sim F1A \\sim F2A \\sim C40A \\sim F5A \\sim F6A \\sim F4A \\sim
F3A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
N10A \\sim C43A \\sim F9A \\sim C44A \\sim C42A \\sim F10A \\sim S4A \\sim F11A
\\sim F12A \\sim S3A \\sim F8A \\sim F7A \\sim O11A \\sim O12A \\sim O9A \\sim
O10A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within
2A
N9 \\sim S1 \\sim O6 \\sim O5 \\sim C39 \\sim S2 \\sim F1 \\sim F2 \\sim C40
\\sim O8 \\sim O7 \\sim C41 \\sim F4 \\sim F3 \\sim F5 \\sim F6: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
F10 \\sim S4 \\sim O11 \\sim N10 \\sim O12 \\sim C44 \\sim S3 \\sim F11 \\sim
F12 \\sim C43 \\sim O9 \\sim O10 \\sim C42 \\sim F9 \\sim F8 \\sim F7: within
2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
3. Rigid body (RIGU) restrains
 N9A, S1A, S2A, O6A, O5A, C39A, O8A, O7A, C41A, F1A, F2A, C40A, F5A, F6A, F4A,
 F3A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N10A, C43A, F9A, C44A, C42A, F10A, S4A, F11A, F12A, S3A, F8A, F7A, O11A, O12A,
  O9A, O10A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N9, S1, O6, O5, C39, S2, F1, F2, C40, O8, O7, C41, F4, F3, F5, F6
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F12, S4, O11, N10, O12, C44, S3, F11, C43, O9, O10, C42, F9, F10, F8, F7
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N10, S4, O11, O12, C44, S3, F11, F12, C43, O9, O10, C42, F9, F10, F8, F7
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(N9A)=Sof(S1A)=Sof(O6A)=Sof(O5A)=Sof(C39A)=Sof(S2A)=Sof(F1A)=Sof(F2A)=
 Sof(C40A)=Sof(O8A)=Sof(O7A)=Sof(C41A)=Sof(F4A)=Sof(F3A)=Sof(F5A)=Sof(F6A)=1-
 FVAR(1)
 Sof(S1)=Sof(S2)=Sof(F5)=Sof(F6)=Sof(F1)=Sof(F4)=Sof(F3)=Sof(F2)=Sof(O6)=
 Sof(O5)=Sof(O8)=Sof(O7)=Sof(N9)=Sof(C39)=Sof(C40)=Sof(C41)=FVAR(1)
 Sof(N10A)=Sof(S4A)=Sof(O11A)=Sof(O12A)=Sof(C44A)=Sof(S3A)=Sof(F11A)=Sof(F12A)=
 Sof(C43A)=Sof(O9A)=Sof(O10A)=Sof(C42A)=Sof(F9A)=Sof(F10A)=Sof(F8A)=Sof(F7A)=1-
 FVAR(2)
 Sof(S4)=Sof(S3)=Sof(F11)=Sof(F12)=Sof(F9)=Sof(F8)=Sof(F10)=Sof(O9)=Sof(O10)=
 Sof(O11)=Sof(F7)=Sof(N10)=Sof(O12)=Sof(C44)=Sof(C43)=Sof(C42)=FVAR(2)
5.a Aromatic/amide H refined with riding coordinates:
 C18(H3), C19(H38), C1(H19), C4(H16), C26(H30), C20(H37), C22(H35), C21(H36),
 C15(H5A), C2(H18), C11(H14), C16(H4), C14(H6), C36(H21), C8(H11), C3(H17),
 C32(H25), C10(H13), C28(H32), C27(H31), C33(H24), C9(H12), C29(H33), C34(H23)
5.b Idealised Me refined as rotating group:
 C38(H8A,H8B,H8C), C37(H27A,H27B,H27C)
;
_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 0.2106(2) 0.3134(3) 0.4279(2) 0.0815(13) Uani 1 1 d . . . . .
S1 S 0.3576(5) 0.4444(7) 0.8144(5) 0.171(5) Uani 0.526(8) 1 d D U P A 1
S2 S 0.4984(6) 0.3808(7) 0.9399(5) 0.170(5) Uani 0.526(8) 1 d D U P A 1
S4 S 0.8874(8) 0.3000(5) 0.9036(7) 0.131(6) Uani 0.608(8) 1 d D U P B 1
S3 S 0.8811(9) 0.3467(6) 0.7621(6) 0.182(7) Uani 0.608(8) 1 d D U P B 1
F5 F 0.5970(6) 0.4212(6) 0.8793(7) 0.190(8) Uani 0.526(8) 1 d D U P A 1
F6 F 0.5864(8) 0.3036(6) 0.8888(8) 0.184(7) Uani 0.526(8) 1 d D U P A 1
F1 F 0.4564(7) 0.4927(5) 0.7589(8) 0.172(6) Uani 0.526(8) 1 d D U P A 1
F4 F 0.4247(7) 0.3047(5) 0.7613(9) 0.197(7) Uani 0.526(8) 1 d D U P A 1
F3 F 0.5130(6) 0.3675(8) 0.7359(6) 0.152(6) Uani 0.526(8) 1 d D U P A 1
F2 F 0.3520(7) 0.4235(8) 0.6741(5) 0.192(8) Uani 0.526(8) 1 d D U P A 1
F11 F 0.9039(10) 0.4099(10) 1.0007(7) 0.160(8) Uani 0.608(8) 1 d D U P B 1
O1 O 0.2655(5) 0.4180(5) 0.4416(4) 0.090(2) Uani 1 1 d . . . . .
O2 O 0.1607(5) 0.3354(6) 0.5088(4) 0.097(3) Uani 1 1 d . . . . .
O6 O 0.3034(9) 0.3840(7) 0.7998(10) 0.170(6) Uani 0.526(8) 1 d D U P A 1
F12 F 0.7786(7) 0.4000(11) 0.8956(11) 0.182(8) Uani 0.608(8) 1 d D U P B 1
O5 O 0.3255(11) 0.5151(7) 0.7805(12) 0.194(7) Uani 0.526(8) 1 d D U P A 1
N6 N 0.0825(3) 0.3443(3) 0.3527(3) 0.0752(13) Uani 1 1 d . . . . .
O8 O 0.4484(9) 0.3152(8) 0.9323(9) 0.158(6) Uani 0.526(8) 1 d D U P A 1
N5 N 0.1836(3) 0.2957(3) 0.3030(3) 0.0932(15) Uani 1 1 d . . . . .
F9 F 0.9764(8) 0.4548(12) 0.9161(9) 0.183(8) Uani 0.608(8) 1 d D U P B 1
N2 N 0.3427(3) 0.3000(3) 0.5112(3) 0.0799(13) Uani 1 1 d . . . . .
O4 O 0.5830(9) 0.5919(8) 0.6454(10) 0.174(5) Uani 1 1 d . . . . .
N1 N 0.2291(3) 0.1986(3) 0.4613(3) 0.0893(15) Uani 1 1 d . . . . .
F8 F 0.7692(7) 0.4460(10) 0.7482(9) 0.265(12) Uani 0.608(8) 1 d D U P B 1
N7 N 0.0416(3) 0.3654(3) 0.3945(3) 0.0899(15) Uani 1 1 d . . . . .
H2 H -0.0211(10) 0.3895(11) 0.3597(10) 0.141(6) Uani 1 1 d . . . . .
F10 F 0.8602(12) 0.5151(9) 0.8864(16) 0.198(9) Uani 0.608(8) 1 d D U P B 1
O7 O 0.5673(8) 0.3986(9) 1.0161(5) 0.226(10) Uani 0.526(8) 1 d D U P A 1
N4 N 0.5222(4) 0.2678(4) 0.6172(3) 0.121(2) Uani 1 1 d . . . . .
O3 O -0.1553(9) 0.4484(9) 0.5100(8) 0.199(6) Uani 1 1 d . . . . .
N3 N 0.3891(3) 0.3635(3) 0.5322(3) 0.0904(15) Uani 1 1 d . . . . .
H1 H 0.4523(10) 0.3588(9) 0.5713(10) 0.137(7) Uani 1 1 d . . . . .
O9 O 0.9719(9) 0.3537(19) 0.7970(11) 0.221(11) Uani 0.608(8) 1 d D U P B 1
O10 O 0.8301(11) 0.3515(17) 0.6749(8) 0.215(11) Uani 0.608(8) 1 d D U P B 1
O11 O 0.9776(8) 0.2955(12) 0.9476(12) 0.171(8) Uani 0.608(8) 1 d D U P B 1
F7 F 0.8836(11) 0.4907(7) 0.7535(8) 0.258(11) Uani 0.608(8) 1 d D U P B 1
N9 N 0.4362(6) 0.4479(6) 0.9018(5) 0.175(4) Uani 0.526(8) 1 d D U P A 1
C24 C 0.0445(4) 0.3360(4) 0.2741(4) 0.0784(18) Uani 1 1 d . . . . .
C23 C 0.1044(4) 0.3147(4) 0.2436(3) 0.0757(17) Uani 1 1 d . . . . .
N8 N -0.0886(4) 0.3920(5) 0.2452(4) 0.142(2) Uani 1 1 d . . . . .
N10 N 0.8431(6) 0.2958(5) 0.8062(5) 0.159(4) Uani 0.608(8) 1 d D U P B 1
O12 O 0.8346(10) 0.2522(12) 0.9170(16) 0.231(9) Uani 0.608(8) 1 d D U P B 1
C30 C 0.0894(4) 0.3613(4) 0.4771(4) 0.0804(19) Uani 1 1 d . . . . .
C18 C 0.4698(4) 0.5056(4) 0.5756(4) 0.086(2) Uani 1 1 d . . . . .
H3 H 0.507324 0.458991 0.611016 0.166(8) Uani 1 1 calc R . . . .
C19 C 0.2424(4) 0.2778(6) 0.2831(4) 0.122(3) Uani 1 1 d . . . . .
H38 H 0.304524 0.260086 0.331023 0.194(10) Uani 1 1 calc R . . . .
C1 C 0.1677(4) 0.1495(5) 0.4272(5) 0.115(3) Uani 1 1 d . . . . .
H19 H 0.103628 0.167935 0.384565 0.205(11) Uani 1 1 calc R . . . .
C4 C 0.3286(5) 0.1032(5) 0.5318(5) 0.130(3) Uani 1 1 d . . . . .
H16 H 0.393466 0.085636 0.573133 0.234(15) Uani 1 1 calc R . . . .
C12 C 0.3441(4) 0.4241(4) 0.4933(4) 0.0763(17) Uani 1 1 d . . . . .
C5 C 0.3089(4) 0.1777(4) 0.5143(4) 0.088(2) Uani 1 1 d . . . . .
C6 C 0.3731(4) 0.2386(4) 0.5483(4) 0.0796(18) Uani 1 1 d . . . . .
C7 C 0.4615(5) 0.2277(5) 0.6185(4) 0.097(2) Uani 1 1 d . . . . .
C39 C 0.4091(5) 0.4339(5) 0.7512(4) 0.171(4) Uani 0.526(8) 1 d D U P A 1
C26 C -0.0915(6) 0.3044(6) 0.1527(5) 0.126(4) Uani 1 1 d . . . . .
H30 H -0.058493 0.264329 0.135094 0.192(12) Uani 1 1 calc R . . . .
C20 C 0.2283(5) 0.2808(6) 0.2024(5) 0.135(3) Uani 1 1 d . . . . .
H37 H 0.278777 0.266968 0.188599 0.240(13) Uani 1 1 calc R . . . .
C13 C 0.3851(4) 0.4960(4) 0.5129(4) 0.0827(19) Uani 1 1 d . . . . .
C40 C 0.4723(5) 0.3645(5) 0.7789(4) 0.161(4) Uani 0.526(8) 1 d D U P A 1
C25 C -0.0481(4) 0.3460(5) 0.2192(4) 0.100(2) Uani 1 1 d . . . . .
C22 C 0.0877(4) 0.3197(4) 0.1636(4) 0.100(2) Uani 1 1 d . . . . .
H35 H 0.025232 0.338185 0.117065 0.142(7) Uani 1 1 calc R . . . .
C21 C 0.1484(5) 0.3017(5) 0.1413(4) 0.118(3) Uani 1 1 d . . . . .
H36 H 0.133824 0.303878 0.078048 0.204(12) Uani 1 1 calc R . . . .
C15 C 0.3732(6) 0.6256(5) 0.4844(6) 0.135(3) Uani 1 1 d . . . . .
H5A H 0.334627 0.672477 0.450562 0.205(11) Uani 1 1 calc R . . . .
C31 C 0.0488(5) 0.3866(4) 0.5262(4) 0.097(2) Uani 1 1 d . . . . .
C41 C 0.5385(5) 0.3664(6) 0.8698(4) 0.160(4) Uani 0.526(8) 1 d D U P A 1
C17 C 0.5048(5) 0.5772(6) 0.5914(5) 0.115(3) Uani 1 1 d . . . . .
C2 C 0.1822(5) 0.0753(5) 0.4438(6) 0.136(3) Uani 1 1 d . . . . .
H18 H 0.129851 0.036251 0.416716 0.197(10) Uani 1 1 calc R . . . .
C11 C 0.6028(5) 0.2607(7) 0.6787(6) 0.143(4) Uani 1 1 d . . . . .
H14 H 0.652371 0.293778 0.677174 0.220(13) Uani 1 1 calc R . . . .
C16 C 0.4547(6) 0.6367(4) 0.5426(6) 0.120(3) Uani 1 1 d . . . . .
H4 H 0.482170 0.691418 0.552134 0.200(10) Uani 1 1 calc R . . . .
C14 C 0.3376(4) 0.5562(5) 0.4668(4) 0.107(2) Uani 1 1 d . . . . .
H6 H 0.273025 0.548367 0.417298 0.138(6) Uani 1 1 calc R . . . .
C36 C -0.0370(5) 0.4041(5) 0.4899(4) 0.107(2) Uani 1 1 d . . . . .
H21 H -0.077323 0.400146 0.424294 0.182(9) Uani 1 1 calc R . . . .
C8 C 0.4772(5) 0.1800(5) 0.6837(6) 0.138(4) Uani 1 1 d . . . . .
H11 H 0.425264 0.150008 0.684431 0.197(10) Uani 1 1 calc R . . . .
C44 C 0.8615(7) 0.3930(6) 0.9193(5) 0.108(3) Uani 0.608(8) 1 d D U P B 1
C3 C 0.2627(7) 0.0521(4) 0.4946(7) 0.156(4) Uani 1 1 d . . . . .
H17 H 0.276015 -0.006255 0.506274 0.229(13) Uani 1 1 calc R . . . .
C38 C 0.6318(7) 0.5416(7) 0.7003(7) 0.177(6) Uani 1 1 d . . . . .
H8A H 0.645009 0.497811 0.670263 0.212(13) Uani 1 1 calc R . . . .
H8B H 0.599162 0.520383 0.730444 0.29(2) Uani 1 1 calc R . . . .
H8C H 0.690220 0.566342 0.743865 0.254(16) Uani 1 1 calc R . . . .
C32 C 0.1026(5) 0.3925(7) 0.6117(5) 0.140(4) Uani 1 1 d . . . . .
H25 H 0.169464 0.377340 0.639590 0.171(9) Uani 1 1 calc R . . . .
C10 C 0.6249(6) 0.2144(7) 0.7419(7) 0.166(5) Uani 1 1 d . . . . .
H13 H 0.691055 0.208974 0.789016 0.221(12) Uani 1 1 calc R . . . .
C35 C -0.0711(7) 0.4272(6) 0.5402(6) 0.140(3) Uani 1 1 d . . . . .
C28 C -0.2205(6) 0.3650(9) 0.1325(8) 0.189(6) Uani 1 1 d . . . . .
H32 H -0.289025 0.373957 0.099113 0.30(2) Uani 1 1 calc R . . . .
C27 C -0.1841(6) 0.3137(9) 0.1040(5) 0.182(6) Uani 1 1 d . . . . .
H31 H -0.222064 0.282139 0.048830 0.29(2) Uani 1 1 calc R . . . .
C43 C 0.8915(8) 0.4528(5) 0.8778(5) 0.142(4) Uani 0.608(8) 1 d D U P B 1
C33 C 0.0685(8) 0.4176(7) 0.6583(4) 0.156(4) Uani 1 1 d . . . . .
H24 H 0.109347 0.423224 0.723623 0.262(16) Uani 1 1 calc R . . . .
C9 C 0.5591(8) 0.1723(7) 0.7459(5) 0.165(4) Uani 1 1 d . . . . .
H12 H 0.574003 0.135569 0.796632 0.32(2) Uani 1 1 calc R . . . .
C29 C -0.1693(6) 0.4065(8) 0.2050(8) 0.193(6) Uani 1 1 d . . . . .
H33 H -0.197386 0.448611 0.225634 0.284(18) Uani 1 1 calc R . . . .
C34 C -0.0168(6) 0.4360(6) 0.6238(6) 0.157(4) Uani 1 1 d . . . . .
H23 H -0.041809 0.457494 0.661954 0.233(10) Uani 1 1 calc R . . . .
C37 C -0.2069(7) 0.4400(9) 0.4292(8) 0.211(7) Uani 1 1 d . . . . .
H27A H -0.203766 0.384513 0.412480 0.236(14) Uani 1 1 calc R . . . .
H27B H -0.186877 0.476044 0.397005 0.83(3) Uani 1 1 calc R . . . .
H27C H -0.270845 0.452801 0.414268 0.267(17) Uani 1 1 calc R . . . .
C42 C 0.8572(8) 0.4381(6) 0.7857(5) 0.170(5) Uani 0.608(8) 1 d D U P B 1
N9A N 0.3610(8) 0.4130(10) 0.8202(7) 0.572(7) Uani 0.474(8) 1 d D U P A 2
S1A S 0.4338(8) 0.3711(11) 0.8910(7) 0.576(7) Uani 0.474(8) 1 d D U P A 2
O6A O 0.4527(14) 0.3945(17) 0.9700(9) 0.585(12) Uani 0.474(8) 1 d D U P A 2
O5A O 0.4382(15) 0.2948(9) 0.8745(17) 0.582(15) Uani 0.474(8) 1 d D U P A 2
C39A C 0.5265(7) 0.3920(7) 0.8790(6) 0.578(7) Uani 0.474(8) 1 d D U P A 2
S2A S 0.3376(7) 0.4033(10) 0.7288(8) 0.578(7) Uani 0.474(8) 1 d D U P A 2
F1A F 0.5509(10) 0.3331(7) 0.8542(8) 0.580(13) Uani 0.474(8) 1 d D U P A 2
F2A F 0.5907(11) 0.4165(11) 0.9488(8) 0.584(15) Uani 0.474(8) 1 d D U P A 2
C40A C 0.5083(7) 0.4554(6) 0.8131(6) 0.577(7) Uani 0.474(8) 1 d D U P A 2
O8A O 0.2724(11) 0.4562(12) 0.6792(14) 0.586(16) Uani 0.474(8) 1 d D U P A 2
O7A O 0.3287(15) 0.3298(8) 0.7056(14) 0.590(15) Uani 0.474(8) 1 d D U P A 2
C41A C 0.4334(7) 0.4373(7) 0.7287(6) 0.578(7) Uani 0.474(8) 1 d D U P A 2
F4A F 0.4931(13) 0.5168(8) 0.8416(11) 0.571(13) Uani 0.474(8) 1 d D U P A 2
F3A F 0.5791(7) 0.4609(10) 0.8074(9) 0.584(12) Uani 0.474(8) 1 d D U P A 2
F5A F 0.4625(9) 0.3829(8) 0.6958(7) 0.578(12) Uani 0.474(8) 1 d D U P A 2
F6A F 0.4149(13) 0.4946(9) 0.6786(10) 0.583(15) Uani 0.474(8) 1 d D U P A 2
N10A N 0.9317(16) 0.3033(14) 0.8520(13) 0.245(6) Uani 0.392(8) 1 d D U P B 2
S4A S 0.8886(17) 0.3507(13) 0.7704(14) 0.240(6) Uani 0.392(8) 1 d D U P B 2
O11A O 0.8016(18) 0.341(2) 0.714(2) 0.258(12) Uani 0.392(8) 1 d D U P B 2
O12A O 0.956(2) 0.343(3) 0.753(2) 0.244(9) Uani 0.392(8) 1 d D U P B 2
C44A C 0.8946(15) 0.4450(12) 0.8037(13) 0.231(5) Uani 0.392(8) 1 d D U P B 2
S3A S 0.8873(17) 0.3074(13) 0.9085(14) 0.239(6) Uani 0.392(8) 1 d D U P B 2
F11A F 0.835(2) 0.487(2) 0.7401(19) 0.236(11) Uani 0.392(8) 1 d D U P B 2
F12A F 0.9705(17) 0.471(2) 0.815(2) 0.223(9) Uani 0.392(8) 1 d D U P B 2
C43A C 0.8709(15) 0.4588(13) 0.8725(12) 0.232(5) Uani 0.392(8) 1 d D U P B 2
O9A O 0.7973(16) 0.314(2) 0.878(2) 0.242(10) Uani 0.392(8) 1 d D U P B 2
O10A O 0.934(3) 0.2734(19) 0.9878(17) 0.221(10) Uani 0.392(8) 1 d D U P B 2
C42A C 0.9099(16) 0.4027(12) 0.9433(13) 0.233(5) Uani 0.392(8) 1 d D U P B 2
F9A F 0.7874(16) 0.458(3) 0.846(2) 0.233(9) Uani 0.392(8) 1 d D U P B 2
F10A F 0.906(3) 0.5230(16) 0.903(3) 0.227(10) Uani 0.392(8) 1 d D U P B 2
F8A F 0.9977(16) 0.410(2) 0.982(2) 0.234(10) Uani 0.392(8) 1 d D U P B 2
F7A F 0.880(2) 0.416(2) 0.9949(18) 0.236(9) Uani 0.392(8) 1 d D U P B 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 O1 2.086(10) . ?
Fe1 O2 2.131(9) . ?
Fe1 N6 2.093(6) . ?
Fe1 N5 2.166(6) . ?
Fe1 N2 2.113(6) . ?
Fe1 N1 2.147(7) . ?
S1 O6 1.395(13) . ?
S1 O5 1.418(13) . ?
S1 N9 1.552(10) . ?
S1 C39 1.826(11) . ?
S2 O8 1.448(14) . ?
S2 O7 1.392(10) . ?
S2 N9 1.564(12) . ?
S2 C41 1.792(11) . ?
S4 O11 1.409(14) . ?
S4 N10 1.594(12) . ?
S4 O12 1.388(15) . ?
S4 C44 1.807(12) . ?
S3 O9 1.429(16) . ?
S3 O10 1.431(14) . ?
S3 N10 1.589(13) . ?
S3 C42 1.813(13) . ?
F5 C41 1.386(11) . ?
F6 C41 1.359(10) . ?
F1 C39 1.321(11) . ?
F4 C40 1.314(10) . ?
F3 C40 1.322(11) . ?
F2 C39 1.311(10) . ?
F11 C44 1.362(11) . ?
O1 C12 1.263(9) . ?
O2 C30 1.207(9) . ?
F12 C44 1.327(13) . ?
N6 N7 1.358(6) . ?
N6 C24 1.293(7) . ?
N5 C23 1.349(7) . ?
N5 C19 1.314(8) . ?
F9 C43 1.324(13) . ?
N2 N3 1.358(7) . ?
N2 C6 1.280(8) . ?
O4 C17 1.291(14) . ?
O4 C38 1.329(19) . ?
N1 C1 1.309(8) . ?
N1 C5 1.333(8) . ?
F8 C42 1.380(13) . ?
N7 H2 1.075(18) . ?
N7 C30 1.353(7) . ?
F10 C43 1.301(13) . ?
N4 C7 1.314(9) . ?
N4 C11 1.340(9) . ?
O3 C35 1.377(14) . ?
O3 C37 1.339(17) . ?
N3 H1 1.006(18) . ?
N3 C12 1.342(8) . ?
F7 C42 1.329(12) . ?
C24 C23 1.486(9) . ?
C24 C25 1.471(9) . ?
C23 C22 1.378(8) . ?
N8 C25 1.339(10) . ?
N8 C29 1.286(10) . ?
C30 C31 1.490(9) . ?
C18 H3 1.0800 . ?
C18 C13 1.401(9) . ?
C18 C17 1.404(11) . ?
C19 H38 1.0800 . ?
C19 C20 1.404(10) . ?
C1 H19 1.0800 . ?
C1 C2 1.371(12) . ?
C4 H16 1.0800 . ?
C4 C5 1.389(11) . ?
C4 C3 1.387(12) . ?
C12 C13 1.448(9) . ?
C5 C6 1.490(10) . ?
C6 C7 1.494(9) . ?
C7 C8 1.404(11) . ?
C39 C40 1.595(9) . ?
C26 H30 1.0800 . ?
C26 C25 1.331(12) . ?
C26 C27 1.457(13) . ?
C20 H37 1.0800 . ?
C20 C21 1.377(10) . ?
C13 C14 1.391(10) . ?
C40 C41 1.526(8) . ?
C22 H35 1.0800 . ?
C22 C21 1.375(10) . ?
C21 H36 1.0800 . ?
C15 H5A 1.0800 . ?
C15 C16 1.340(12) . ?
C15 C14 1.372(12) . ?
C31 C36 1.376(10) . ?
C31 C32 1.411(10) . ?
C17 C16 1.412(12) . ?
C2 H18 1.0800 . ?
C2 C3 1.348(12) . ?
C11 H14 1.0800 . ?
C11 C10 1.342(14) . ?
C16 H4 1.0800 . ?
C14 H6 1.0800 . ?
C36 H21 1.0800 . ?
C36 C35 1.410(11) . ?
C8 H11 1.0800 . ?
C8 C9 1.361(12) . ?
C44 C43 1.568(13) . ?
C3 H17 1.0800 . ?
C38 H8A 1.0600 . ?
C38 H8B 1.0600 . ?
C38 H8C 1.0600 . ?
C32 H25 1.0800 . ?
C32 C33 1.359(12) . ?
C10 H13 1.0800 . ?
C10 C9 1.429(15) . ?
C35 C34 1.389(12) . ?
C28 H32 1.0800 . ?
C28 C27 1.380(18) . ?
C28 C29 1.424(19) . ?
C27 H31 1.0800 . ?
C43 C42 1.543(11) . ?
C33 H24 1.0800 . ?
C33 C34 1.375(13) . ?
C9 H12 1.0800 . ?
C29 H33 1.0800 . ?
C34 H23 1.0800 . ?
C37 H27A 1.0600 . ?
C37 H27B 1.0600 . ?
C37 H27C 1.0600 . ?
N9A S1A 1.529(15) . ?
N9A S2A 1.556(15) . ?
S1A O6A 1.410(17) . ?
S1A O5A 1.42(2) . ?
S1A C39A 1.816(14) . ?
C39A F1A 1.317(13) . ?
C39A F2A 1.325(13) . ?
C39A C40A 1.594(11) . ?
S2A O8A 1.442(18) . ?
S2A O7A 1.383(18) . ?
S2A C41A 1.818(14) . ?
C40A C41A 1.525(10) . ?
C40A F4A 1.315(14) . ?
C40A F3A 1.323(13) . ?
C41A F5A 1.389(14) . ?
C41A F6A 1.325(14) . ?
N10A S4A 1.58(2) . ?
N10A S3A 1.60(2) . ?
S4A O11A 1.40(2) . ?
S4A O12A 1.40(2) . ?
S4A C44A 1.80(2) . ?
C44A F11A 1.37(2) . ?
C44A F12A 1.35(2) . ?
C44A C43A 1.56(2) . ?
S3A O9A 1.42(2) . ?
S3A O10A 1.44(2) . ?
S3A C42A 1.82(2) . ?
C43A C42A 1.54(2) . ?
C43A F9A 1.32(2) . ?
C43A F10A 1.31(2) . ?
C42A F8A 1.38(2) . ?
C42A F7A 1.33(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
O1 Fe1 O2 94.5(4) . . ?
O1 Fe1 N6 97.8(3) . . ?
O1 Fe1 N5 96.4(3) . . ?
O1 Fe1 N2 74.1(3) . . ?
O1 Fe1 N1 147.6(3) . . ?
O2 Fe1 N5 147.3(3) . . ?
O2 Fe1 N1 91.9(3) . . ?
N6 Fe1 O2 74.3(3) . . ?
N6 Fe1 N5 73.6(2) . . ?
N6 Fe1 N2 170.7(3) . . ?
N6 Fe1 N1 114.6(3) . . ?
N2 Fe1 O2 101.5(3) . . ?
N2 Fe1 N5 111.1(3) . . ?
N2 Fe1 N1 73.5(2) . . ?
N1 Fe1 N5 95.2(3) . . ?
O6 S1 O5 121.9(10) . . ?
O6 S1 N9 115.0(9) . . ?
O6 S1 C39 108.1(10) . . ?
O5 S1 N9 113.2(11) . . ?
O5 S1 C39 91.5(10) . . ?
N9 S1 C39 101.7(6) . . ?
O8 S2 N9 108.8(9) . . ?
O8 S2 C41 104.8(9) . . ?
O7 S2 O8 119.0(9) . . ?
O7 S2 N9 111.3(9) . . ?
O7 S2 C41 108.3(8) . . ?
N9 S2 C41 103.2(6) . . ?
O11 S4 N10 117.0(12) . . ?
O11 S4 C44 105.5(11) . . ?
N10 S4 C44 101.9(6) . . ?
O12 S4 O11 122.9(12) . . ?
O12 S4 N10 100.0(13) . . ?
O12 S4 C44 107.4(13) . . ?
O9 S3 O10 117.7(13) . . ?
O9 S3 N10 119.4(14) . . ?
O9 S3 C42 99.0(15) . . ?
O10 S3 N10 115.5(14) . . ?
O10 S3 C42 97.3(13) . . ?
N10 S3 C42 101.0(7) . . ?
C12 O1 Fe1 116.9(6) . . ?
C30 O2 Fe1 115.4(6) . . ?
N7 N6 Fe1 113.9(3) . . ?
C24 N6 Fe1 122.0(4) . . ?
C24 N6 N7 123.7(4) . . ?
C23 N5 Fe1 116.4(4) . . ?
C19 N5 Fe1 123.5(4) . . ?
C19 N5 C23 119.4(5) . . ?
N3 N2 Fe1 114.8(4) . . ?
C6 N2 Fe1 121.7(5) . . ?
C6 N2 N3 122.6(5) . . ?
C17 O4 C38 121.0(13) . . ?
C1 N1 Fe1 122.7(5) . . ?
C1 N1 C5 120.5(6) . . ?
C5 N1 Fe1 116.6(5) . . ?
H2 N7 N6 117.2(9) . . ?
H2 N7 C30 127.3(10) . . ?
C30 N7 N6 115.1(5) . . ?
C7 N4 C11 118.7(7) . . ?
C37 O3 C35 116.5(9) . . ?
H1 N3 N2 116.6(10) . . ?
H1 N3 C12 128.8(11) . . ?
C12 N3 N2 114.4(5) . . ?
S1 N9 S2 121.7(7) . . ?
N6 C24 C23 112.9(5) . . ?
N6 C24 C25 124.6(6) . . ?
C25 C24 C23 122.6(6) . . ?
N5 C23 C24 114.3(5) . . ?
N5 C23 C22 119.7(6) . . ?
C22 C23 C24 125.7(6) . . ?
C29 N8 C25 124.3(9) . . ?
S3 N10 S4 117.7(7) . . ?
O2 C30 N7 120.6(6) . . ?
O2 C30 C31 122.0(7) . . ?
N7 C30 C31 117.4(6) . . ?
H3 C18 C13 120.7 . . ?
H3 C18 C17 120.7 . . ?
C13 C18 C17 118.6(7) . . ?
N5 C19 C20 123.0(6) . . ?
H38 C19 N5 118.5 . . ?
H38 C19 C20 118.5 . . ?
N1 C1 C2 122.1(6) . . ?
H19 C1 N1 119.0 . . ?
H19 C1 C2 119.0 . . ?
H16 C4 C5 120.9 . . ?
H16 C4 C3 120.9 . . ?
C3 C4 C5 118.1(7) . . ?
O1 C12 N3 119.5(7) . . ?
O1 C12 C13 120.5(7) . . ?
N3 C12 C13 120.0(6) . . ?
N1 C5 C4 120.4(7) . . ?
N1 C5 C6 115.4(6) . . ?
C4 C5 C6 124.2(6) . . ?
N2 C6 C5 112.0(5) . . ?
N2 C6 C7 125.3(7) . . ?
C5 C6 C7 122.7(7) . . ?
N4 C7 C6 116.0(6) . . ?
N4 C7 C8 122.4(6) . . ?
C8 C7 C6 121.5(7) . . ?
F1 C39 S1 110.0(7) . . ?
F1 C39 C40 106.5(7) . . ?
F2 C39 S1 111.0(7) . . ?
F2 C39 F1 110.4(8) . . ?
F2 C39 C40 107.0(8) . . ?
C40 C39 S1 111.8(6) . . ?
H30 C26 C25 120.5 . . ?
H30 C26 C27 120.5 . . ?
C25 C26 C27 119.0(10) . . ?
H37 C20 C19 120.9 . . ?
H37 C20 C21 120.9 . . ?
C21 C20 C19 118.2(6) . . ?
C18 C13 C12 122.0(7) . . ?
C14 C13 C18 120.3(7) . . ?
C14 C13 C12 117.8(6) . . ?
F4 C40 F3 111.2(8) . . ?
F4 C40 C39 107.3(7) . . ?
F4 C40 C41 110.7(8) . . ?
F3 C40 C39 106.4(7) . . ?
F3 C40 C41 108.5(7) . . ?
C41 C40 C39 112.7(6) . . ?
N8 C25 C24 116.4(7) . . ?
C26 C25 C24 121.7(9) . . ?
C26 C25 N8 121.3(7) . . ?
H35 C22 C23 119.1 . . ?
H35 C22 C21 119.1 . . ?
C21 C22 C23 121.8(6) . . ?
C22 C21 C20 117.7(6) . . ?
H36 C21 C20 121.2 . . ?
H36 C21 C22 121.2 . . ?
H5A C15 C16 119.2 . . ?
H5A C15 C14 119.2 . . ?
C16 C15 C14 121.5(8) . . ?
C36 C31 C30 121.6(6) . . ?
C36 C31 C32 121.4(7) . . ?
C32 C31 C30 117.0(7) . . ?
F5 C41 S2 110.2(7) . . ?
F5 C41 C40 106.6(7) . . ?
F6 C41 S2 110.6(7) . . ?
F6 C41 F5 103.1(8) . . ?
F6 C41 C40 108.7(7) . . ?
C40 C41 S2 116.6(6) . . ?
O4 C17 C18 123.7(11) . . ?
O4 C17 C16 116.9(11) . . ?
C18 C17 C16 119.2(7) . . ?
H18 C2 C1 120.6 . . ?
H18 C2 C3 120.6 . . ?
C3 C2 C1 118.8(7) . . ?
N4 C11 C10 123.2(8) . . ?
H14 C11 N4 118.4 . . ?
H14 C11 C10 118.4 . . ?
C15 C16 C17 120.4(8) . . ?
H4 C16 C15 119.8 . . ?
H4 C16 C17 119.8 . . ?
C15 C14 C13 119.8(6) . . ?
H6 C14 C13 120.1 . . ?
H6 C14 C15 120.1 . . ?
C31 C36 C35 118.5(7) . . ?
H21 C36 C31 120.7 . . ?
H21 C36 C35 120.7 . . ?
H11 C8 C7 120.6 . . ?
H11 C8 C9 120.6 . . ?
C9 C8 C7 118.8(8) . . ?
F11 C44 S4 110.1(8) . . ?
F11 C44 C43 105.1(11) . . ?
F12 C44 S4 111.4(9) . . ?
F12 C44 F11 106.0(10) . . ?
F12 C44 C43 111.3(13) . . ?
C43 C44 S4 112.6(7) . . ?
C2 C3 C4 119.9(7) . . ?
H17 C3 C4 120.0 . . ?
H17 C3 C2 120.0 . . ?
H8A C38 O4 109.5 . . ?
H8B C38 O4 109.5 . . ?
H8B C38 H8A 109.5 . . ?
H8B C38 H8C 109.5 . . ?
H8C C38 O4 109.5 . . ?
H8C C38 H8A 109.5 . . ?
H25 C32 C31 120.6 . . ?
H25 C32 C33 120.6 . . ?
C33 C32 C31 118.8(8) . . ?
C11 C10 C9 118.7(7) . . ?
H13 C10 C11 120.6 . . ?
H13 C10 C9 120.6 . . ?
O3 C35 C36 123.2(9) . . ?
O3 C35 C34 117.0(9) . . ?
C34 C35 C36 119.5(9) . . ?
H32 C28 C27 119.4 . . ?
H32 C28 C29 119.4 . . ?
C27 C28 C29 121.1(8) . . ?
C28 C27 C26 116.2(10) . . ?
H31 C27 C26 121.9 . . ?
H31 C27 C28 121.9 . . ?
F9 C43 C44 109.2(12) . . ?
F9 C43 C42 109.6(10) . . ?
F10 C43 F9 110.8(11) . . ?
F10 C43 C44 105.3(14) . . ?
F10 C43 C42 109.0(14) . . ?
C42 C43 C44 112.8(7) . . ?
C32 C33 C34 121.3(7) . . ?
H24 C33 C32 119.3 . . ?
H24 C33 C34 119.3 . . ?
C8 C9 C10 118.0(8) . . ?
H12 C9 C8 121.0 . . ?
H12 C9 C10 121.0 . . ?
N8 C29 C28 117.8(11) . . ?
H33 C29 N8 121.1 . . ?
H33 C29 C28 121.1 . . ?
C33 C34 C35 120.4(7) . . ?
H23 C34 C35 119.8 . . ?
H23 C34 C33 119.8 . . ?
H27A C37 O3 109.5 . . ?
H27B C37 O3 109.5 . . ?
H27B C37 H27A 109.5 . . ?
H27C C37 O3 109.5 . . ?
H27C C37 H27A 109.5 . . ?
H27C C37 H27B 109.5 . . ?
F8 C42 S3 108.4(8) . . ?
F8 C42 C43 106.5(9) . . ?
F7 C42 S3 111.4(9) . . ?
F7 C42 F8 105.2(9) . . ?
F7 C42 C43 110.2(9) . . ?
C43 C42 S3 114.6(6) . . ?
S1A N9A S2A 123.7(11) . . ?
N9A S1A C39A 103.3(8) . . ?
O6A S1A N9A 115.3(13) . . ?
O6A S1A O5A 120.6(13) . . ?
O6A S1A C39A 107.4(12) . . ?
O5A S1A N9A 113.9(12) . . ?
O5A S1A C39A 91.4(12) . . ?
F1A C39A S1A 110.6(10) . . ?
F1A C39A F2A 109.9(11) . . ?
F1A C39A C40A 106.8(8) . . ?
F2A C39A S1A 110.5(10) . . ?
F2A C39A C40A 105.9(10) . . ?
C40A C39A S1A 113.0(7) . . ?
N9A S2A C41A 102.3(8) . . ?
O8A S2A N9A 109.4(13) . . ?
O8A S2A C41A 103.9(12) . . ?
O7A S2A N9A 112.4(12) . . ?
O7A S2A O8A 120.2(12) . . ?
O7A S2A C41A 106.8(12) . . ?
C41A C40A C39A 113.1(8) . . ?
F4A C40A C39A 107.4(10) . . ?
F4A C40A C41A 110.4(10) . . ?
F4A C40A F3A 111.2(11) . . ?
F3A C40A C39A 105.8(9) . . ?
F3A C40A C41A 108.9(9) . . ?
C40A C41A S2A 115.0(8) . . ?
F5A C41A S2A 108.4(9) . . ?
F5A C41A C40A 106.3(8) . . ?
F6A C41A S2A 110.8(10) . . ?
F6A C41A C40A 110.8(10) . . ?
F6A C41A F5A 104.9(11) . . ?
S4A N10A S3A 116.5(17) . . ?
N10A S4A C44A 105.1(16) . . ?
O11A S4A N10A 119(2) . . ?
O11A S4A O12A 125(3) . . ?
O11A S4A C44A 104(2) . . ?
O12A S4A N10A 96(2) . . ?
O12A S4A C44A 105(2) . . ?
F11A C44A S4A 109(2) . . ?
F11A C44A C43A 103(2) . . ?
F12A C44A S4A 106(2) . . ?
F12A C44A F11A 104(2) . . ?
F12A C44A C43A 118(2) . . ?
C43A C44A S4A 116.3(17) . . ?
N10A S3A C42A 100.7(16) . . ?
O9A S3A N10A 124(2) . . ?
O9A S3A O10A 115(3) . . ?
O9A S3A C42A 94(2) . . ?
O10A S3A N10A 116(2) . . ?
O10A S3A C42A 96.9(19) . . ?
C42A C43A C44A 114.4(17) . . ?
F9A C43A C44A 113(2) . . ?
F9A C43A C42A 106(2) . . ?
F10A C43A C44A 104(2) . . ?
F10A C43A C42A 107(2) . . ?
F10A C43A F9A 113(3) . . ?
C43A C42A S3A 112.9(16) . . ?
F8A C42A S3A 106(2) . . ?
F8A C42A C43A 108(2) . . ?
F7A C42A S3A 109(2) . . ?
F7A C42A C43A 110(2) . . ?
F7A C42A F8A 111(2) . . ?

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 O1 C12 N3 4.4(9) . . . . ?
Fe1 O1 C12 C13 -173.5(5) . . . . ?
Fe1 O2 C30 N7 9.0(11) . . . . ?
Fe1 O2 C30 C31 -173.9(6) . . . . ?
Fe1 N6 N7 H2 171.0(13) . . . . ?
Fe1 N6 N7 C30 -1.5(7) . . . . ?
Fe1 N6 C24 C23 -9.4(8) . . . . ?
Fe1 N6 C24 C25 170.5(6) . . . . ?
Fe1 N5 C23 C24 -7.5(7) . . . . ?
Fe1 N5 C23 C22 166.7(5) . . . . ?
Fe1 N5 C19 H38 13.1 . . . . ?
Fe1 N5 C19 C20 -166.9(7) . . . . ?
Fe1 N2 N3 H1 -179.3(14) . . . . ?
Fe1 N2 N3 C12 -3.2(6) . . . . ?
Fe1 N2 C6 C5 10.5(7) . . . . ?
Fe1 N2 C6 C7 -168.5(5) . . . . ?
Fe1 N1 C1 H19 -5.8 . . . . ?
Fe1 N1 C1 C2 174.2(7) . . . . ?
Fe1 N1 C5 C4 -172.3(6) . . . . ?
Fe1 N1 C5 C6 4.8(7) . . . . ?
S1 C39 C40 F4 68.2(10) . . . . ?
S1 C39 C40 F3 -172.8(7) . . . . ?
S1 C39 C40 C41 -53.9(9) . . . . ?
S4 C44 C43 F9 -67.8(11) . . . . ?
S4 C44 C43 F10 173.1(12) . . . . ?
S4 C44 C43 C42 54.2(11) . . . . ?
F1 C39 C40 F4 -171.7(10) . . . . ?
F1 C39 C40 F3 -52.7(10) . . . . ?
F1 C39 C40 C41 66.2(10) . . . . ?
F4 C40 C41 S2 -69.3(11) . . . . ?
F4 C40 C41 F5 167.1(9) . . . . ?
F4 C40 C41 F6 56.6(12) . . . . ?
F3 C40 C41 S2 168.4(9) . . . . ?
F3 C40 C41 F5 44.8(10) . . . . ?
F3 C40 C41 F6 -65.7(11) . . . . ?
F2 C39 C40 F4 -53.6(12) . . . . ?
F2 C39 C40 F3 65.4(11) . . . . ?
F2 C39 C40 C41 -175.7(9) . . . . ?
F11 C44 C43 F9 52.0(13) . . . . ?
F11 C44 C43 F10 -67.1(14) . . . . ?
F11 C44 C43 C42 174.0(10) . . . . ?
O1 C12 C13 C18 173.6(7) . . . . ?
O1 C12 C13 C14 -6.7(10) . . . . ?
O2 C30 C31 C36 -168.7(9) . . . . ?
O2 C30 C31 C32 11.8(12) . . . . ?
O6 S1 N9 S2 52.4(13) . . . . ?
O6 S1 C39 F1 175.6(9) . . . . ?
O6 S1 C39 F2 53.2(12) . . . . ?
O6 S1 C39 C40 -66.3(9) . . . . ?
F12 C44 C43 F9 166.2(11) . . . . ?
F12 C44 C43 F10 47.1(14) . . . . ?
F12 C44 C43 C42 -71.7(12) . . . . ?
O5 S1 N9 S2 -161.0(12) . . . . ?
O5 S1 C39 F1 51.3(10) . . . . ?
O5 S1 C39 F2 -71.2(12) . . . . ?
O5 S1 C39 C40 169.3(9) . . . . ?
N6 N7 C30 O2 -5.1(10) . . . . ?
N6 N7 C30 C31 177.6(6) . . . . ?
N6 C24 C23 N5 10.7(8) . . . . ?
N6 C24 C23 C22 -163.1(7) . . . . ?
N6 C24 C25 N8 26.5(11) . . . . ?
N6 C24 C25 C26 -144.9(8) . . . . ?
O8 S2 N9 S1 -51.2(12) . . . . ?
O8 S2 C41 F5 -172.1(9) . . . . ?
O8 S2 C41 F6 -58.8(11) . . . . ?
O8 S2 C41 C40 66.2(10) . . . . ?
N5 C23 C22 H35 -176.3 . . . . ?
N5 C23 C22 C21 3.7(11) . . . . ?
N5 C19 C20 H37 178.4 . . . . ?
N5 C19 C20 C21 -1.6(15) . . . . ?
F9 C43 C42 S3 67.7(14) . . . . ?
F9 C43 C42 F8 -172.5(14) . . . . ?
F9 C43 C42 F7 -58.9(16) . . . . ?
N2 N3 C12 O1 -0.7(9) . . . . ?
N2 N3 C12 C13 177.2(5) . . . . ?
N2 C6 C7 N4 -34.3(10) . . . . ?
N2 C6 C7 C8 142.5(9) . . . . ?
O4 C17 C16 C15 179.1(11) . . . . ?
O4 C17 C16 H4 -0.9 . . . . ?
N1 C1 C2 H18 177.5 . . . . ?
N1 C1 C2 C3 -2.5(15) . . . . ?
N1 C5 C6 N2 -9.7(8) . . . . ?
N1 C5 C6 C7 169.4(6) . . . . ?
N7 N6 C24 C23 178.3(5) . . . . ?
N7 N6 C24 C25 -1.9(11) . . . . ?
N7 C30 C31 C36 8.5(11) . . . . ?
N7 C30 C31 C32 -171.0(8) . . . . ?
H2 N7 C30 O2 -176.8(16) . . . . ?
H2 N7 C30 C31 6.0(17) . . . . ?
F10 C43 C42 S3 -170.8(13) . . . . ?
F10 C43 C42 F8 -51.1(16) . . . . ?
F10 C43 C42 F7 62.6(16) . . . . ?
O7 S2 N9 S1 175.7(10) . . . . ?
O7 S2 C41 F5 -44.1(11) . . . . ?
O7 S2 C41 F6 69.3(12) . . . . ?
O7 S2 C41 C40 -165.8(10) . . . . ?
N4 C7 C8 H11 176.6 . . . . ?
N4 C7 C8 C9 -3.4(15) . . . . ?
N4 C11 C10 H13 177.8 . . . . ?
N4 C11 C10 C9 -2.2(18) . . . . ?
O3 C35 C34 C33 -178.6(12) . . . . ?
O3 C35 C34 H23 1.4 . . . . ?
N3 N2 C6 C5 179.3(5) . . . . ?
N3 N2 C6 C7 0.3(10) . . . . ?
N3 C12 C13 C18 -4.3(9) . . . . ?
N3 C12 C13 C14 175.4(6) . . . . ?
H1 N3 C12 O1 174.8(16) . . . . ?
H1 N3 C12 C13 -7.3(18) . . . . ?
O9 S3 N10 S4 41.9(18) . . . . ?
O9 S3 C42 F8 173.2(13) . . . . ?
O9 S3 C42 F7 57.9(14) . . . . ?
O9 S3 C42 C43 -68.1(13) . . . . ?
O10 S3 N10 S4 -168.9(14) . . . . ?
O10 S3 C42 F8 53.6(15) . . . . ?
O10 S3 C42 F7 -61.7(15) . . . . ?
O10 S3 C42 C43 172.3(13) . . . . ?
O11 S4 N10 S3 -47.8(14) . . . . ?
O11 S4 C44 F11 -49.6(15) . . . . ?
O11 S4 C44 F12 -166.8(14) . . . . ?
O11 S4 C44 C43 67.3(12) . . . . ?
N9 S1 C39 F1 -62.8(9) . . . . ?
N9 S1 C39 F2 174.7(9) . . . . ?
N9 S1 C39 C40 55.2(9) . . . . ?
N9 S2 C41 F5 74.0(8) . . . . ?
N9 S2 C41 F6 -172.6(9) . . . . ?
N9 S2 C41 C40 -47.7(10) . . . . ?
C24 N6 N7 H2 -16.1(15) . . . . ?
C24 N6 N7 C30 171.4(6) . . . . ?
C24 C23 C22 H35 -2.8 . . . . ?
C24 C23 C22 C21 177.2(7) . . . . ?
C23 N5 C19 H38 -177.0 . . . . ?
C23 N5 C19 C20 3.0(13) . . . . ?
C23 C24 C25 N8 -153.7(7) . . . . ?
C23 C24 C25 C26 34.9(11) . . . . ?
C23 C22 C21 C20 -2.2(13) . . . . ?
C23 C22 C21 H36 177.8 . . . . ?
N10 S4 C44 F11 -172.3(12) . . . . ?
N10 S4 C44 F12 70.4(13) . . . . ?
N10 S4 C44 C43 -55.4(10) . . . . ?
N10 S3 C42 F8 -64.3(11) . . . . ?
N10 S3 C42 F7 -179.6(10) . . . . ?
N10 S3 C42 C43 54.4(10) . . . . ?
O12 S4 N10 S3 177.0(12) . . . . ?
O12 S4 C44 F11 83.1(16) . . . . ?
O12 S4 C44 F12 -34.2(17) . . . . ?
O12 S4 C44 C43 -160.0(13) . . . . ?
C30 C31 C36 H21 -0.4 . . . . ?
C30 C31 C36 C35 179.6(8) . . . . ?
C30 C31 C32 H25 -2.0 . . . . ?
C30 C31 C32 C33 178.0(9) . . . . ?
C18 C13 C14 C15 -1.8(11) . . . . ?
C18 C13 C14 H6 178.2 . . . . ?
C18 C17 C16 C15 3.3(14) . . . . ?
C18 C17 C16 H4 -176.7 . . . . ?
H3 C18 C13 C12 0.6 . . . . ?
H3 C18 C13 C14 -179.1 . . . . ?
H3 C18 C17 O4 2.9 . . . . ?
H3 C18 C17 C16 178.4 . . . . ?
C19 N5 C23 C24 -178.2(7) . . . . ?
C19 N5 C23 C22 -4.0(10) . . . . ?
C19 C20 C21 C22 1.1(14) . . . . ?
C19 C20 C21 H36 -178.9 . . . . ?
H38 C19 C20 H37 -1.6 . . . . ?
H38 C19 C20 C21 178.4 . . . . ?
C1 N1 C5 C4 2.4(11) . . . . ?
C1 N1 C5 C6 179.5(6) . . . . ?
C1 C2 C3 C4 2.8(17) . . . . ?
C1 C2 C3 H17 -177.2 . . . . ?
H19 C1 C2 H18 -2.5 . . . . ?
H19 C1 C2 C3 177.5 . . . . ?
C4 C5 C6 N2 167.3(8) . . . . ?
C4 C5 C6 C7 -13.7(11) . . . . ?
H16 C4 C5 N1 178.0 . . . . ?
H16 C4 C5 C6 1.2 . . . . ?
H16 C4 C3 C2 179.3 . . . . ?
H16 C4 C3 H17 -0.7 . . . . ?
C12 C13 C14 C15 178.5(7) . . . . ?
C12 C13 C14 H6 -1.5 . . . . ?
C5 N1 C1 H19 179.8 . . . . ?
C5 N1 C1 C2 -0.2(12) . . . . ?
C5 C4 C3 C2 -0.7(16) . . . . ?
C5 C4 C3 H17 179.3 . . . . ?
C5 C6 C7 N4 146.8(7) . . . . ?
C5 C6 C7 C8 -36.4(11) . . . . ?
C6 N2 N3 H1 11.2(15) . . . . ?
C6 N2 N3 C12 -172.7(6) . . . . ?
C6 C7 C8 H11 0.0 . . . . ?
C6 C7 C8 C9 -180.0(10) . . . . ?
C7 N4 C11 H14 179.9 . . . . ?
C7 N4 C11 C10 -0.1(16) . . . . ?
C7 C8 C9 C10 0.9(17) . . . . ?
C7 C8 C9 H12 -179.1 . . . . ?
C39 S1 N9 S2 -64.2(10) . . . . ?
C39 C40 C41 S2 50.8(10) . . . . ?
C39 C40 C41 F5 -72.8(9) . . . . ?
C39 C40 C41 F6 176.7(8) . . . . ?
H30 C26 C25 C24 -4.2 . . . . ?
H30 C26 C25 N8 -175.1 . . . . ?
H30 C26 C27 C28 178.7 . . . . ?
H30 C26 C27 H31 -1.3 . . . . ?
H37 C20 C21 C22 -178.9 . . . . ?
H37 C20 C21 H36 1.1 . . . . ?
C13 C18 C17 O4 -177.1(11) . . . . ?
C13 C18 C17 C16 -1.6(11) . . . . ?
C25 C24 C23 N5 -169.1(7) . . . . ?
C25 C24 C23 C22 17.1(11) . . . . ?
C25 N8 C29 C28 6.9(18) . . . . ?
C25 N8 C29 H33 -173.1 . . . . ?
C25 C26 C27 C28 -1.3(16) . . . . ?
C25 C26 C27 H31 178.7 . . . . ?
H35 C22 C21 C20 177.8 . . . . ?
H35 C22 C21 H36 -2.2 . . . . ?
H5A C15 C16 C17 175.8 . . . . ?
H5A C15 C16 H4 -4.3 . . . . ?
H5A C15 C14 C13 -176.5 . . . . ?
H5A C15 C14 H6 3.5 . . . . ?
C31 C36 C35 O3 177.7(11) . . . . ?
C31 C36 C35 C34 3.8(14) . . . . ?
C31 C32 C33 H24 -179.0 . . . . ?
C31 C32 C33 C34 1.0(17) . . . . ?
C41 S2 N9 S1 59.8(10) . . . . ?
C17 O4 C38 H8A 67.9 . . . . ?
C17 O4 C38 H8B -52.1 . . . . ?
C17 O4 C38 H8C -172.1 . . . . ?
C17 C18 C13 C12 -179.4(6) . . . . ?
C17 C18 C13 C14 0.9(10) . . . . ?
H18 C2 C3 C4 -177.2 . . . . ?
H18 C2 C3 H17 2.8 . . . . ?
C11 N4 C7 C6 179.7(8) . . . . ?
C11 N4 C7 C8 3.0(13) . . . . ?
C11 C10 C9 C8 1.7(19) . . . . ?
C11 C10 C9 H12 -178.3 . . . . ?
H14 C11 C10 H13 -2.2 . . . . ?
H14 C11 C10 C9 177.8 . . . . ?
C16 C15 C14 C13 3.5(14) . . . . ?
C16 C15 C14 H6 -176.5 . . . . ?
C14 C15 C16 C17 -4.2(15) . . . . ?
C14 C15 C16 H4 175.8 . . . . ?
C36 C31 C32 H25 178.5 . . . . ?
C36 C31 C32 C33 -1.5(15) . . . . ?
C36 C35 C34 C33 -4.4(16) . . . . ?
C36 C35 C34 H23 175.6 . . . . ?
H21 C36 C35 O3 -2.3 . . . . ?
H21 C36 C35 C34 -176.2 . . . . ?
H11 C8 C9 C10 -179.1 . . . . ?
H11 C8 C9 H12 0.9 . . . . ?
C44 S4 N10 S3 66.7(10) . . . . ?
C44 C43 C42 S3 -54.2(12) . . . . ?
C44 C43 C42 F8 65.6(12) . . . . ?
C44 C43 C42 F7 179.2(11) . . . . ?
C3 C4 C5 N1 -2.0(13) . . . . ?
C3 C4 C5 C6 -178.8(8) . . . . ?
C38 O4 C17 C18 -12(2) . . . . ?
C38 O4 C17 C16 172.2(12) . . . . ?
C32 C31 C36 H21 179.1 . . . . ?
C32 C31 C36 C35 -0.9(13) . . . . ?
C32 C33 C34 C35 1.9(18) . . . . ?
C32 C33 C34 H23 -178.1 . . . . ?
H25 C32 C33 H24 1.0 . . . . ?
H25 C32 C33 C34 -179.0 . . . . ?
H13 C10 C9 C8 -178.3 . . . . ?
H13 C10 C9 H12 1.7 . . . . ?
C35 O3 C37 H27A 54.2 . . . . ?
C35 O3 C37 H27B -65.8 . . . . ?
C35 O3 C37 H27C 174.2 . . . . ?
H32 C28 C27 C26 -179.5 . . . . ?
H32 C28 C27 H31 0.5 . . . . ?
H32 C28 C29 N8 176.9 . . . . ?
H32 C28 C29 H33 -3.1 . . . . ?
C27 C26 C25 C24 175.8(8) . . . . ?
C27 C26 C25 N8 4.9(14) . . . . ?
C27 C28 C29 N8 -3(2) . . . . ?
C27 C28 C29 H33 176.9 . . . . ?
H24 C33 C34 C35 -178.1 . . . . ?
H24 C33 C34 H23 1.9 . . . . ?
C29 N8 C25 C24 -179.5(10) . . . . ?
C29 N8 C25 C26 -8.1(15) . . . . ?
C29 C28 C27 C26 0(2) . . . . ?
C29 C28 C27 H31 -179.5 . . . . ?
C37 O3 C35 C36 6(2) . . . . ?
C37 O3 C35 C34 179.6(13) . . . . ?
C42 S3 N10 S4 -65.2(10) . . . . ?
N9A S1A C39A F1A -109.4(12) . . . . ?
N9A S1A C39A F2A 128.7(13) . . . . ?
N9A S1A C39A C40A 10.2(13) . . . . ?
N9A S2A C41A C40A 6.8(13) . . . . ?
N9A S2A C41A F5A 125.6(11) . . . . ?
N9A S2A C41A F6A -119.8(13) . . . . ?
S1A N9A S2A O8A -174.0(15) . . . . ?
S1A N9A S2A O7A 49.8(19) . . . . ?
S1A N9A S2A C41A -64.3(16) . . . . ?
S1A C39A C40A C41A -57.0(12) . . . . ?
S1A C39A C40A F4A 65.1(13) . . . . ?
S1A C39A C40A F3A -176.0(10) . . . . ?
O6A S1A C39A F1A 128.3(14) . . . . ?
O6A S1A C39A F2A 6.3(18) . . . . ?
O6A S1A C39A C40A -112.1(15) . . . . ?
O5A S1A C39A F1A 5.6(13) . . . . ?
O5A S1A C39A F2A -116.4(15) . . . . ?
O5A S1A C39A C40A 125.1(13) . . . . ?
C39A C40A C41A S2A 46.8(13) . . . . ?
C39A C40A C41A F5A -73.1(12) . . . . ?
C39A C40A C41A F6A 173.4(12) . . . . ?
S2A N9A S1A O6A 171.7(16) . . . . ?
S2A N9A S1A O5A -43(2) . . . . ?
S2A N9A S1A C39A 54.8(16) . . . . ?
F1A C39A C40A C41A 64.8(12) . . . . ?
F1A C39A C40A F4A -173.2(12) . . . . ?
F1A C39A C40A F3A -54.3(12) . . . . ?
F2A C39A C40A C41A -178.1(12) . . . . ?
F2A C39A C40A F4A -56.0(15) . . . . ?
F2A C39A C40A F3A 62.9(14) . . . . ?
O8A S2A C41A C40A 120.6(14) . . . . ?
O8A S2A C41A F5A -120.5(13) . . . . ?
O8A S2A C41A F6A -5.9(16) . . . . ?
O7A S2A C41A C40A -111.4(13) . . . . ?
O7A S2A C41A F5A 7.4(14) . . . . ?
O7A S2A C41A F6A 122.0(15) . . . . ?
F4A C40A C41A S2A -73.5(14) . . . . ?
F4A C40A C41A F5A 166.5(13) . . . . ?
F4A C40A C41A F6A 53.0(17) . . . . ?
F3A C40A C41A S2A 164.1(11) . . . . ?
F3A C40A C41A F5A 44.1(13) . . . . ?
F3A C40A C41A F6A -69.3(15) . . . . ?
N10A S4A C44A F11A -160(2) . . . . ?
N10A S4A C44A F12A 89(2) . . . . ?
N10A S4A C44A C43A -44(2) . . . . ?
N10A S3A C42A C43A 60(2) . . . . ?
N10A S3A C42A F8A -58(2) . . . . ?
N10A S3A C42A F7A -177(2) . . . . ?
S4A N10A S3A O9A 35(4) . . . . ?
S4A N10A S3A O10A -171(2) . . . . ?
S4A N10A S3A C42A -68(2) . . . . ?
S4A C44A C43A C42A 44(2) . . . . ?
S4A C44A C43A F9A -77(3) . . . . ?
S4A C44A C43A F10A 160(2) . . . . ?
O11A S4A C44A F11A -33(3) . . . . ?
O11A S4A C44A F12A -145(3) . . . . ?
O11A S4A C44A C43A 82(3) . . . . ?
O12A S4A C44A F11A 100(3) . . . . ?
O12A S4A C44A F12A -12(3) . . . . ?
O12A S4A C44A C43A -145(2) . . . . ?
C44A C43A C42A S3A -53(2) . . . . ?
C44A C43A C42A F8A 64(3) . . . . ?
C44A C43A C42A F7A -175(2) . . . . ?
S3A N10A S4A O11A -55(3) . . . . ?
S3A N10A S4A O12A 168(2) . . . . ?
S3A N10A S4A C44A 61(2) . . . . ?
F11A C44A C43A C42A 164(2) . . . . ?
F11A C44A C43A F9A 42(3) . . . . ?
F11A C44A C43A F10A -80(3) . . . . ?
F12A C44A C43A C42A -83(3) . . . . ?
F12A C44A C43A F9A 156(3) . . . . ?
F12A C44A C43A F10A 33(3) . . . . ?
O9A S3A C42A C43A -65(2) . . . . ?
O9A S3A C42A F8A 176(3) . . . . ?
O9A S3A C42A F7A 57(3) . . . . ?
O10A S3A C42A C43A 179(2) . . . . ?
O10A S3A C42A F8A 60(3) . . . . ?
O10A S3A C42A F7A -59(3) . . . . ?
F9A C43A C42A S3A 72(3) . . . . ?
F9A C43A C42A F8A -171(3) . . . . ?
F9A C43A C42A F7A -50(3) . . . . ?
F10A C43A C42A S3A -167(3) . . . . ?
F10A C43A C42A F8A -50(3) . . . . ?
F10A C43A C42A F7A 71(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_RINTA01_fepyneutron_350k    
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: In the time-of-flight single-crystal neutron diffraction technique 
 with white neutrons, equivalent reflections are measured with different 
 wavelengths of neutrons. The Lorentz factor strongly depends on the 
 wavelength, and consequently, the I/sigmaIs of equivalent reflections also 
 depend on the wavelength. As a result, the Rint value tends to be larger 
 than the value in the neutron diffraction with monochromated neutrons. 
;

_vrf_THETM01_fepyneutron_350k    
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: In the time-of-flight single-crystal neutron diffraction technique 
 with white neutrons, equivalent reflections are measured with different 
 wavelengths of neutrons. The Lorentz factor strongly depends on the 
 wavelength, and consequently, the I/sigmaIs of equivalent reflections also 
 depend on the wavelength. As a result, the Rint value tends to be larger 
 than the value in the neutron diffraction with monochromated neutrons. 
;
_vrf_PLAT020_fepyneutron_350k    
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.305 Report
RESPONSE: In the time-of-flight single-crystal neutron diffraction technique 
 with white neutrons, equivalent reflections are measured with different 
 wavelengths of neutrons. The Lorentz factor strongly depends on the 
 wavelength, and consequently, the I/sigmaIs of equivalent reflections also 
 depend on the wavelength. As a result, the Rint value tends to be larger 
 than the value in the neutron diffraction with monochromated neutrons. 
;
_vrf_PLAT088_fepyneutron_350k    
;
PROBLEM: Poor Data / Parameter Ratio ....................       5.02 Note  
RESPONSE: In the time-of-flight single-crystal neutron diffraction technique 
 with white neutrons, equivalent reflections are measured with different 
 wavelengths of neutrons. The Lorentz factor strongly depends on the 
 wavelength, and consequently, the I/sigmaIs of equivalent reflections also 
 depend on the wavelength. As a result, the Rint value tends to be larger 
 than the value in the neutron diffraction with monochromated neutrons. 
;
# end Validation Reply Form
####################################################################### 
# 
# 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_FePy3OMe_HFDF_130k_Neutron
_database_code_depnum_ccdc_archive 'CCDC 2174217'
loop_
_audit_author_name
_audit_author_address
'Takumi Nakanishi'
;Kyushu University
Japan
;
_audit_update_record             
;
2022-05-23 deposited with the CCDC.	2023-04-13 downloaded from the CCDC.
;
_audit_creation_date             2022-05-23
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H32 Fe N8 O4, 2(C3 F6 N O4 S2)'
_chemical_formula_sum            'C44 H32 F12 Fe N10 O12 S4'
_chemical_formula_weight         1304.88
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0064 0.0035
'Neutron Data Booklet, ILL Grenoble, France (2003) ISBN 0-9704143-7-4'
H H 0.0000 0.0000
'Neutron Data Booklet, ILL Grenoble, France (2003) ISBN 0-9704143-7-4'
N N 0.0116 0.0070
'Neutron Data Booklet, ILL Grenoble, France (2003) ISBN 0-9704143-7-4'
O O 0.0197 0.0128
'Neutron Data Booklet, ILL Grenoble, France (2003) ISBN 0-9704143-7-4'
F F 0.0307 0.0215
'Neutron Data Booklet, ILL Grenoble, France (2003) ISBN 0-9704143-7-4'
S S 0.1933 0.2439
'Neutron Data Booklet, ILL Grenoble, France (2003) ISBN 0-9704143-7-4'
Fe Fe 0.2361 1.5553
'Neutron Data Booklet, ILL Grenoble, France (2003) ISBN 0-9704143-7-4'

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

_cell_length_a                   17.090(3)
_cell_length_b                   17.886(2)
_cell_length_c                   18.179(3)
_cell_angle_alpha                90
_cell_angle_beta                 117.147(10)
_cell_angle_gamma                90
_cell_volume                     4944.7(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5745
_cell_measurement_temperature    130(1)
_cell_measurement_theta_max      83.3
_cell_measurement_theta_min      6.6
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.594
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.753
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2640
_exptl_crystal_size_max          4.5
_exptl_crystal_size_mid          3.5
_exptl_crystal_size_min          3.5
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1917
_diffrn_reflns_av_unetI/netI     0.1602
_diffrn_reflns_Laue_measured_fraction_full 0.953
_diffrn_reflns_Laue_measured_fraction_max 0.906
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            64073
_diffrn_reflns_point_group_measured_fraction_full 0.953
_diffrn_reflns_point_group_measured_fraction_max 0.906
_diffrn_reflns_theta_full        36.870
_diffrn_reflns_theta_max         50.805
_diffrn_reflns_theta_min         2.473
_diffrn_ambient_temperature      130(2)
_diffrn_detector_area_resol_mean '4 mm'
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.906
_diffrn_measurement_device       
'single-crystal diffractometer SENJU at the BL18 in the MLF of the J-PARC'
_diffrn_measurement_device_type  
'time-of-flight Laue-type single crystal neutron diffractometer'
_diffrn_measurement_method       'time-of-flight Laue method'
_diffrn_radiation_type           neutrons
_diffrn_radiation_wavelength     1.000
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10845
_reflns_number_total             17488
_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       'STARGazer (Ohhara, 2009)'
_computing_data_collection       'STARGazer (Ohhara, 2009)'
_computing_data_reduction        'STARGazer (Ohhara, 2009)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.659
_refine_diff_density_min         -1.310
_refine_diff_density_rms         0.262
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1036
_refine_ls_number_reflns         17488
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1400
_refine_ls_R_factor_gt           0.0654
_refine_ls_restrained_S_all      1.053
_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)+(0.0427P)²+29.8942P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1259
_refine_ls_wR_factor_ref         0.1466
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   difmap
_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 0.22919(6) 0.30862(5) 0.42738(6) 0.01169(18) Uani 1 1 d . . . . .
O1 O 0.26322(11) 0.41319(9) 0.43160(12) 0.0158(3) Uani 1 1 d . . . . .
O2 O 0.19736(11) 0.33046(10) 0.51855(11) 0.0168(3) Uani 1 1 d . . . . .
N6 N 0.10916(6) 0.32960(6) 0.36377(7) 0.0138(2) Uani 1 1 d . . . . .
N5 N 0.21720(7) 0.29549(6) 0.31468(7) 0.01310(19) Uani 1 1 d . . . . .
N2 N 0.34945(6) 0.29937(5) 0.49650(7) 0.0127(2) Uani 1 1 d . . . . .
O4 O 0.56786(14) 0.60281(11) 0.66245(16) 0.0337(6) Uani 1 1 d . . . . .
N1 N 0.23345(7) 0.20040(6) 0.44733(7) 0.0143(2) Uani 1 1 d . . . . .
N7 N 0.06724(7) 0.35218(6) 0.40812(7) 0.0168(2) Uani 1 1 d . . . . .
H2 H 0.0067(2) 0.3779(2) 0.3737(3) 0.0322(8) Uani 1 1 d . . . . .
N4 N 0.53484(7) 0.27061(6) 0.59960(8) 0.0185(2) Uani 1 1 d . . . . .
H1 H 0.5136(3) 0.3136(2) 0.5571(3) 0.0426(11) Uani 1 1 d . . . . .
O3 O -0.12645(17) 0.45320(16) 0.52978(19) 0.0373(6) Uani 1 1 d . . . . .
N3 N 0.39837(7) 0.36355(6) 0.51886(7) 0.0144(2) Uani 1 1 d . . . . .
C24 C 0.06992(9) 0.32742(8) 0.28275(10) 0.0138(3) Uani 1 1 d . . . . .
C23 C 0.13456(9) 0.31092(8) 0.25258(9) 0.0128(3) Uani 1 1 d . . . . .
N8 N -0.06276(7) 0.38725(7) 0.26528(9) 0.0241(3) Uani 1 1 d . . . . .
C30 C 0.11933(10) 0.35239(8) 0.49101(10) 0.0147(3) Uani 1 1 d . . . . .
C18 C 0.46259(10) 0.51086(8) 0.57126(10) 0.0152(3) Uani 1 1 d . . . . .
H3 H 0.5039(2) 0.46303(19) 0.6012(3) 0.0345(9) Uani 1 1 d . . . . .
C19 C 0.28177(10) 0.28019(9) 0.29472(10) 0.0159(3) Uani 1 1 d . . . . .
H38 H 0.3455(2) 0.2671(2) 0.3456(2) 0.0334(8) Uani 1 1 d . . . . .
C1 C 0.16687(10) 0.15196(9) 0.41196(11) 0.0187(3) Uani 1 1 d . . . . .
H19 H 0.1026(2) 0.1754(2) 0.3737(3) 0.0369(9) Uani 1 1 d . . . . .
C4 C 0.33299(11) 0.09743(8) 0.50873(11) 0.0189(3) Uani 1 1 d . . . . .
H16 H 0.4000(2) 0.0766(2) 0.5440(3) 0.0372(10) Uani 1 1 d . . . . .
C12 C 0.34409(10) 0.42148(8) 0.48255(10) 0.0140(3) Uani 1 1 d . . . . .
C5 C 0.31625(9) 0.17422(8) 0.49737(10) 0.0143(3) Uani 1 1 d . . . . .
C6 C 0.38203(9) 0.23403(8) 0.53115(10) 0.0134(3) Uani 1 1 d . . . . .
C7 C 0.47130(9) 0.22395(8) 0.59741(10) 0.0150(3) Uani 1 1 d . . . . .
C26 C -0.07383(10) 0.30534(10) 0.15631(11) 0.0215(3) Uani 1 1 d . . . . .
H30 H -0.0434(3) 0.2645(3) 0.1321(3) 0.0431(10) Uani 1 1 d . . . . .
C20 C 0.26884(11) 0.28204(9) 0.21317(11) 0.0188(3) Uani 1 1 d . . . . .
H37 H 0.3235(3) 0.2698(3) 0.2004(3) 0.0433(10) Uani 1 1 d . . . . .
C13 C 0.37859(9) 0.49866(8) 0.50608(10) 0.0135(3) Uani 1 1 d . . . . .
C25 C -0.02479(9) 0.34112(9) 0.23168(10) 0.0169(3) Uani 1 1 d . . . . .
C22 C 0.11848(10) 0.31547(9) 0.17037(10) 0.0166(3) Uani 1 1 d . . . . .
H35 H 0.0546(2) 0.3311(3) 0.1228(2) 0.0356(9) Uani 1 1 d . . . . .
C21 C 0.18701(11) 0.30120(9) 0.15043(11) 0.0191(3) Uani 1 1 d . . . . .
H36 H 0.1744(3) 0.3043(3) 0.0862(2) 0.0408(10) Uani 1 1 d . . . . .
C15 C 0.35057(11) 0.63139(9) 0.49337(12) 0.0214(4) Uani 1 1 d . . . . .
H5A H 0.3073(3) 0.6779(2) 0.4637(3) 0.0446(11) Uani 1 1 d . . . . .
C31 C 0.08044(11) 0.37906(9) 0.54350(10) 0.0172(3) Uani 1 1 d . . . . .
C17 C 0.48910(11) 0.58411(8) 0.59794(11) 0.0202(3) Uani 1 1 d . . . . .
C2 C 0.17865(11) 0.07501(9) 0.42386(12) 0.0234(4) Uani 1 1 d . . . . .
H18 H 0.1227(3) 0.0381(2) 0.3949(3) 0.0453(11) Uani 1 1 d . . . . .
C11 C 0.61894(10) 0.26814(10) 0.65785(12) 0.0236(4) Uani 1 1 d . . . . .
H14 H 0.6636(3) 0.3088(3) 0.6529(3) 0.0469(11) Uani 1 1 d . . . . .
C16 C 0.43333(11) 0.64427(9) 0.55908(12) 0.0242(4) Uani 1 1 d . . . . .
H4 H 0.4559(3) 0.7004(2) 0.5815(3) 0.0477(13) Uani 1 1 d . . . . .
C14 C 0.32231(10) 0.55871(8) 0.46646(11) 0.0180(3) Uani 1 1 d . . . . .
H6 H 0.2568(2) 0.5482(2) 0.4172(3) 0.0366(9) Uani 1 1 d . . . . .
C36 C -0.00822(11) 0.40113(9) 0.50768(12) 0.0207(3) Uani 1 1 d . . . . .
H21 H -0.0496(3) 0.3968(3) 0.4422(3) 0.0397(10) Uani 1 1 d . . . . .
C8 C 0.49512(11) 0.17155(9) 0.66099(11) 0.0219(4) Uani 1 1 d . . . . .
H11 H 0.4458(3) 0.1354(3) 0.6636(3) 0.0461(12) Uani 1 1 d . . . . .
C3 C 0.26322(12) 0.04748(9) 0.47177(12) 0.0241(4) Uani 1 1 d . . . . .
H17 H 0.2761(3) -0.0121(2) 0.4807(3) 0.0464(12) Uani 1 1 d . . . . .
C38 C 0.62925(11) 0.54441(10) 0.70178(13) 0.0252(4) Uani 1 1 d . . . . .
H8A H 0.6447(3) 0.5149(3) 0.6581(3) 0.0499(12) Uani 1 1 d . . . . .
H8B H 0.6050(3) 0.5046(3) 0.7308(3) 0.0472(11) Uani 1 1 d . . . . .
H8C H 0.6882(3) 0.5706(3) 0.7485(4) 0.0573(15) Uani 1 1 d . . . . .
C32 C 0.13367(12) 0.38367(10) 0.62863(11) 0.0215(3) Uani 1 1 d . . . . .
H25 H 0.2024(3) 0.3671(3) 0.6555(3) 0.0416(10) Uani 1 1 d . . . . .
C10 C 0.64513(11) 0.21620(10) 0.72054(13) 0.0280(4) Uani 1 1 d . . . . .
H13 H 0.7137(3) 0.2153(3) 0.7677(3) 0.0495(13) Uani 1 1 d . . . . .
C35 C -0.04286(13) 0.42877(11) 0.55835(13) 0.0270(4) Uani 1 1 d . . . . .
C28 C -0.20192(11) 0.36896(12) 0.14671(13) 0.0306(5) Uani 1 1 d . . . . .
H32 H -0.2715(3) 0.3819(3) 0.1161(3) 0.0547(14) Uani 1 1 d . . . . .
C27 C -0.16364(11) 0.31995(12) 0.11327(12) 0.0297(4) Uani 1 1 d . . . . .
H31 H -0.2025(3) 0.2933(3) 0.0538(3) 0.0531(13) Uani 1 1 d . . . . .
C33 C 0.09760(15) 0.41037(12) 0.67874(13) 0.0303(4) Uani 1 1 d . . . . .
H24 H 0.1380(4) 0.4132(3) 0.7449(3) 0.0551(13) Uani 1 1 d . . . . .
C9 C 0.58182(12) 0.16815(10) 0.72276(12) 0.0285(4) Uani 1 1 d . . . . .
H12 H 0.6002(3) 0.1276(3) 0.7728(3) 0.0572(15) Uani 1 1 d . . . . .
C29 C -0.14874(11) 0.40074(12) 0.22372(14) 0.0309(5) Uani 1 1 d . . . . .
H33 H -0.1766(3) 0.4379(3) 0.2528(4) 0.0574(14) Uani 1 1 d . . . . .
C34 C 0.00995(15) 0.43310(12) 0.64386(14) 0.0320(4) Uani 1 1 d . . . . .
H23 H -0.0192(4) 0.4539(4) 0.6820(3) 0.0574(14) Uani 1 1 d . . . . .
C37 C -0.18435(14) 0.44412(13) 0.44390(16) 0.0351(5) Uani 1 1 d . . . . .
H27A H -0.1605(4) 0.4741(3) 0.4056(4) 0.0522(12) Uani 1 1 d . . . . .
H27B H -0.2471(4) 0.4681(4) 0.4339(4) 0.0666(17) Uani 1 1 d . . . . .
H27C H -0.1926(4) 0.3847(3) 0.4263(4) 0.0570(14) Uani 1 1 d . . . . .
S1 S 0.3714(2) 0.4490(2) 0.8189(2) 0.0190(7) Uani 1 1 d . . . . .
S2 S 0.5206(2) 0.3858(2) 0.9385(2) 0.0224(7) Uani 1 1 d . . . . .
F5 F 0.61262(13) 0.43743(12) 0.86806(16) 0.0268(5) Uani 1 1 d . . . . .
F6 F 0.61433(14) 0.31613(13) 0.87850(17) 0.0293(5) Uani 1 1 d . . . . .
F1 F 0.45831(16) 0.49916(13) 0.74270(17) 0.0300(5) Uani 1 1 d . . . . .
F4 F 0.44927(15) 0.30527(12) 0.76227(16) 0.0288(5) Uani 1 1 d . . . . .
F3 F 0.52683(16) 0.37442(14) 0.72159(15) 0.0291(5) Uani 1 1 d . . . . .
F2 F 0.35493(16) 0.41928(17) 0.67108(15) 0.0363(6) Uani 1 1 d . . . . .
O6 O 0.31835(13) 0.38468(12) 0.80913(14) 0.0244(4) Uani 1 1 d . . . . .
O5 O 0.33049(14) 0.52053(12) 0.79733(15) 0.0275(5) Uani 1 1 d . . . . .
O8 O 0.47836(15) 0.31572(13) 0.93480(15) 0.0285(5) Uani 1 1 d . . . . .
O7 O 0.59530(16) 0.40526(17) 1.01396(15) 0.0391(6) Uani 1 1 d . . . . .
N9 N 0.45854(7) 0.45550(7) 0.90386(8) 0.0193(2) Uani 1 1 d . . . . .
C39 C 0.41949(11) 0.43482(10) 0.74679(10) 0.0192(3) Uani 1 1 d . . . . .
C40 C 0.48927(10) 0.37189(9) 0.77273(11) 0.0181(3) Uani 1 1 d . . . . .
C41 C 0.56308(10) 0.37715(9) 0.86263(11) 0.0175(3) Uani 1 1 d . . . . .
S4 S 0.9086(3) 0.2980(2) 0.9237(3) 0.0300(9) Uani 1 1 d . . . . .
S3 S 0.8760(3) 0.3426(2) 0.7672(3) 0.0300(10) Uani 1 1 d . . . . .
F11 F 0.92476(19) 0.41223(14) 1.01888(16) 0.0338(5) Uani 1 1 d . . . . .
F12 F 0.79294(17) 0.39193(17) 0.9241(2) 0.0413(6) Uani 1 1 d . . . . .
F9 F 0.9756(2) 0.46116(17) 0.90987(19) 0.0468(8) Uani 1 1 d . . . . .
F8 F 0.7566(2) 0.4325(2) 0.7651(2) 0.0576(10) Uani 1 1 d . . . . .
F10 F 0.8576(3) 0.51731(14) 0.8958(2) 0.0596(11) Uani 1 1 d . . . . .
O9 O 0.96581(15) 0.34781(18) 0.78490(16) 0.0390(6) Uani 1 1 d . . . . .
O10 O 0.81120(16) 0.32796(17) 0.68435(16) 0.0425(7) Uani 1 1 d . . . . .
O11 O 1.00201(16) 0.30006(15) 0.95672(16) 0.0362(6) Uani 1 1 d . . . . .
F7 F 0.8613(4) 0.48757(19) 0.7503(2) 0.0688(12) Uani 1 1 d . . . . .
N10 N 0.85543(9) 0.28910(7) 0.82643(10) 0.0304(3) Uani 1 1 d . . . . .
O12 O 0.8714(2) 0.24834(15) 0.9614(2) 0.0488(7) Uani 1 1 d . . . . .
C44 C 0.87702(12) 0.39271(9) 0.93968(12) 0.0226(4) Uani 1 1 d . . . . .
C43 C 0.89007(16) 0.45212(10) 0.88497(13) 0.0317(5) Uani 1 1 d . . . . .
C42 C 0.84516(17) 0.43364(11) 0.79175(13) 0.0369(5) 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 O1 1.950(2) . ?
Fe1 O2 2.004(2) . ?
Fe1 N6 1.8765(14) . ?
Fe1 N5 1.9777(16) . ?
Fe1 N2 1.8636(14) . ?
Fe1 N1 1.9647(14) . ?
O1 C12 1.273(2) . ?
O2 C30 1.254(2) . ?
N6 N7 1.3614(17) . ?
N6 C24 1.3113(19) . ?
N5 C23 1.3749(17) . ?
N5 C19 1.338(2) . ?
N2 N3 1.3682(14) . ?
N2 C6 1.3239(17) . ?
O4 C17 1.363(3) . ?
O4 C38 1.421(3) . ?
N1 C1 1.3384(18) . ?
N1 C5 1.3690(17) . ?
N7 H2 1.041(3) . ?
N7 C30 1.3561(19) . ?
N4 H1 1.032(4) . ?
N4 C7 1.3556(19) . ?
N4 C11 1.3416(19) . ?
O3 C35 1.351(3) . ?
O3 C37 1.426(4) . ?
N3 C12 1.3457(17) . ?
C24 C23 1.470(2) . ?
C24 C25 1.473(2) . ?
C23 C22 1.393(2) . ?
N8 C25 1.355(2) . ?
N8 C29 1.332(2) . ?
C30 C31 1.469(3) . ?
C18 H3 1.085(4) . ?
C18 C13 1.400(2) . ?
C18 C17 1.399(2) . ?
C19 H38 1.085(4) . ?
C19 C20 1.396(3) . ?
C1 H19 1.081(4) . ?
C1 C2 1.394(2) . ?
C4 H16 1.092(4) . ?
C4 C5 1.399(2) . ?
C4 C3 1.393(2) . ?
C12 C13 1.485(2) . ?
C5 C6 1.468(2) . ?
C6 C7 1.461(2) . ?
C7 C8 1.397(2) . ?
C26 H30 1.099(5) . ?
C26 C25 1.393(2) . ?
C26 C27 1.393(2) . ?
C20 H37 1.082(4) . ?
C20 C21 1.385(2) . ?
C13 C14 1.402(2) . ?
C22 H35 1.075(4) . ?
C22 C21 1.398(3) . ?
C21 H36 1.089(4) . ?
C15 H5A 1.079(4) . ?
C15 C16 1.392(2) . ?
C15 C14 1.395(2) . ?
C31 C36 1.405(2) . ?
C31 C32 1.395(2) . ?
C17 C16 1.397(2) . ?
C2 H18 1.081(4) . ?
C2 C3 1.393(2) . ?
C11 H14 1.087(5) . ?
C11 C10 1.377(3) . ?
C16 H4 1.086(4) . ?
C14 H6 1.085(4) . ?
C36 H21 1.075(5) . ?
C36 C35 1.393(3) . ?
C8 H11 1.080(5) . ?
C8 C9 1.393(2) . ?
C3 H17 1.085(4) . ?
C38 H8A 1.082(7) . ?
C38 H8B 1.075(5) . ?
C38 H8C 1.084(4) . ?
C32 H25 1.088(5) . ?
C32 C33 1.397(3) . ?
C10 H13 1.092(4) . ?
C10 C9 1.397(3) . ?
C35 C34 1.399(3) . ?
C28 H32 1.083(4) . ?
C28 C27 1.389(3) . ?
C28 C29 1.396(3) . ?
C27 H31 1.087(5) . ?
C33 H24 1.080(5) . ?
C33 C34 1.394(3) . ?
C9 H12 1.092(5) . ?
C29 H33 1.085(6) . ?
C34 H23 1.088(6) . ?
C37 H27A 1.094(6) . ?
C37 H27B 1.091(5) . ?
C37 H27C 1.100(6) . ?
S1 O6 1.425(4) . ?
S1 O5 1.425(4) . ?
S1 N9 1.586(4) . ?
S1 C39 1.855(5) . ?
S2 O8 1.433(5) . ?
S2 O7 1.426(4) . ?
S2 N9 1.570(4) . ?
S2 C41 1.834(5) . ?
F5 C41 1.346(3) . ?
F6 C41 1.346(3) . ?
F1 C39 1.347(3) . ?
F4 C40 1.343(3) . ?
F3 C40 1.350(3) . ?
F2 C39 1.343(3) . ?
C39 C40 1.549(2) . ?
C40 C41 1.546(2) . ?
S4 O11 1.427(5) . ?
S4 N10 1.584(5) . ?
S4 O12 1.436(6) . ?
S4 C44 1.841(4) . ?
S3 O9 1.420(5) . ?
S3 O10 1.430(5) . ?
S3 N10 1.595(6) . ?
S3 C42 1.828(5) . ?
F11 C44 1.337(3) . ?
F12 C44 1.332(3) . ?
F9 C43 1.327(4) . ?
F8 C42 1.363(5) . ?
F10 C43 1.344(4) . ?
F7 C42 1.328(4) . ?
C44 C43 1.540(3) . ?
C43 C42 1.544(3) . ?

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
O1 Fe1 O2 88.23(9) . . ?
O1 Fe1 N5 92.45(8) . . ?
O1 Fe1 N1 162.30(8) . . ?
N6 Fe1 O1 93.15(7) . . ?
N6 Fe1 O2 80.66(7) . . ?
N6 Fe1 N5 79.51(6) . . ?
N6 Fe1 N1 104.41(6) . . ?
N5 Fe1 O2 160.17(8) . . ?
N2 Fe1 O1 80.87(7) . . ?
N2 Fe1 O2 95.26(8) . . ?
N2 Fe1 N6 172.90(8) . . ?
N2 Fe1 N5 104.42(7) . . ?
N2 Fe1 N1 81.46(6) . . ?
N1 Fe1 O2 92.32(8) . . ?
N1 Fe1 N5 92.97(6) . . ?
C12 O1 Fe1 110.21(12) . . ?
C30 O2 Fe1 111.78(14) . . ?
N7 N6 Fe1 114.65(9) . . ?
C24 N6 Fe1 122.77(11) . . ?
C24 N6 N7 122.43(11) . . ?
C23 N5 Fe1 114.13(10) . . ?
C19 N5 Fe1 126.65(10) . . ?
C19 N5 C23 118.93(13) . . ?
N3 N2 Fe1 117.53(8) . . ?
C6 N2 Fe1 119.61(9) . . ?
C6 N2 N3 122.14(10) . . ?
C17 O4 C38 117.72(17) . . ?
C1 N1 Fe1 126.68(10) . . ?
C1 N1 C5 119.49(12) . . ?
C5 N1 Fe1 113.55(9) . . ?
H2 N7 N6 115.0(3) . . ?
H2 N7 C30 129.4(3) . . ?
C30 N7 N6 113.75(11) . . ?
H1 N4 C7 115.7(2) . . ?
H1 N4 C11 120.0(3) . . ?
C11 N4 C7 123.94(14) . . ?
C35 O3 C37 117.9(2) . . ?
C12 N3 N2 108.02(10) . . ?
N6 C24 C23 109.80(12) . . ?
N6 C24 C25 123.69(15) . . ?
C23 C24 C25 126.50(14) . . ?
N5 C23 C24 113.53(13) . . ?
N5 C23 C22 121.23(14) . . ?
C22 C23 C24 125.06(13) . . ?
C29 N8 C25 119.05(15) . . ?
O2 C30 N7 118.81(17) . . ?
O2 C30 C31 123.77(16) . . ?
N7 C30 C31 117.41(13) . . ?
H3 C18 C13 118.9(2) . . ?
H3 C18 C17 122.1(2) . . ?
C17 C18 C13 118.96(13) . . ?
N5 C19 C20 122.19(13) . . ?
H38 C19 N5 116.4(3) . . ?
H38 C19 C20 121.4(3) . . ?
N1 C1 C2 122.27(14) . . ?
H19 C1 N1 116.7(3) . . ?
H19 C1 C2 121.0(3) . . ?
H16 C4 C5 120.7(2) . . ?
H16 C4 C3 120.1(2) . . ?
C3 C4 C5 119.08(14) . . ?
O1 C12 N3 122.92(14) . . ?
O1 C12 C13 118.30(13) . . ?
N3 C12 C13 118.70(12) . . ?
N1 C5 C4 120.91(13) . . ?
N1 C5 C6 113.00(12) . . ?
C4 C5 C6 125.99(13) . . ?
N2 C6 C5 111.64(12) . . ?
N2 C6 C7 123.75(12) . . ?
C7 C6 C5 124.56(13) . . ?
N4 C7 C6 118.00(14) . . ?
N4 C7 C8 117.50(13) . . ?
C8 C7 C6 124.44(14) . . ?
H30 C26 C25 121.1(3) . . ?
H30 C26 C27 120.1(3) . . ?
C27 C26 C25 118.71(18) . . ?
H37 C20 C19 119.3(3) . . ?
H37 C20 C21 121.3(3) . . ?
C21 C20 C19 119.45(16) . . ?
C18 C13 C12 120.50(12) . . ?
C18 C13 C14 120.90(14) . . ?
C14 C13 C12 118.36(13) . . ?
N8 C25 C24 115.56(14) . . ?
N8 C25 C26 121.74(14) . . ?
C26 C25 C24 122.56(15) . . ?
C23 C22 C21 119.26(14) . . ?
H35 C22 C23 120.6(3) . . ?
H35 C22 C21 120.1(3) . . ?
C20 C21 C22 118.82(16) . . ?
H36 C21 C20 121.8(3) . . ?
H36 C21 C22 119.4(3) . . ?
H5A C15 C16 119.8(3) . . ?
H5A C15 C14 119.6(3) . . ?
C16 C15 C14 120.57(14) . . ?
C36 C31 C30 120.12(15) . . ?
C32 C31 C30 118.72(15) . . ?
C32 C31 C36 121.14(17) . . ?
O4 C17 C18 124.37(15) . . ?
O4 C17 C16 115.10(15) . . ?
C16 C17 C18 120.52(14) . . ?
H18 C2 C1 119.7(3) . . ?
H18 C2 C3 121.6(3) . . ?
C3 C2 C1 118.77(14) . . ?
N4 C11 C10 120.12(16) . . ?
H14 C11 N4 116.9(3) . . ?
H14 C11 C10 122.9(3) . . ?
C15 C16 C17 119.88(15) . . ?
H4 C16 C15 121.5(3) . . ?
H4 C16 C17 118.6(3) . . ?
C15 C14 C13 119.15(14) . . ?
H6 C14 C13 119.9(2) . . ?
H6 C14 C15 120.9(2) . . ?
H21 C36 C31 121.2(3) . . ?
H21 C36 C35 119.7(3) . . ?
C35 C36 C31 119.13(17) . . ?
H11 C8 C7 120.0(3) . . ?
H11 C8 C9 120.2(3) . . ?
C9 C8 C7 119.82(17) . . ?
C4 C3 C2 119.36(15) . . ?
H17 C3 C4 119.2(3) . . ?
H17 C3 C2 121.5(3) . . ?
H8A C38 O4 111.2(3) . . ?
H8A C38 H8C 109.6(5) . . ?
H8B C38 O4 111.8(3) . . ?
H8B C38 H8A 108.4(5) . . ?
H8B C38 H8C 109.2(5) . . ?
H8C C38 O4 106.6(3) . . ?
C31 C32 C33 119.04(17) . . ?
H25 C32 C31 120.4(3) . . ?
H25 C32 C33 120.6(3) . . ?
C11 C10 C9 118.39(15) . . ?
H13 C10 C11 119.1(3) . . ?
H13 C10 C9 122.5(4) . . ?
O3 C35 C36 123.7(2) . . ?
O3 C35 C34 116.3(2) . . ?
C36 C35 C34 120.07(18) . . ?
H32 C28 C27 122.4(4) . . ?
H32 C28 C29 119.2(4) . . ?
C27 C28 C29 118.35(15) . . ?
C28 C27 C26 119.40(18) . . ?
H31 C27 C26 119.5(3) . . ?
H31 C27 C28 121.1(3) . . ?
H24 C33 C32 119.6(4) . . ?
H24 C33 C34 120.1(4) . . ?
C34 C33 C32 120.35(19) . . ?
C8 C9 C10 120.19(17) . . ?
H12 C9 C8 119.8(3) . . ?
H12 C9 C10 120.0(3) . . ?
N8 C29 C28 122.7(2) . . ?
H33 C29 N8 116.8(3) . . ?
H33 C29 C28 120.6(3) . . ?
C33 C34 C35 120.25(19) . . ?
H23 C34 C35 118.5(4) . . ?
H23 C34 C33 121.3(4) . . ?
H27A C37 O3 111.5(4) . . ?
H27A C37 H27C 109.0(5) . . ?
H27B C37 O3 106.0(4) . . ?
H27B C37 H27A 108.9(5) . . ?
H27B C37 H27C 110.2(5) . . ?
H27C C37 O3 111.2(4) . . ?
O6 S1 O5 119.1(3) . . ?
O6 S1 N9 116.3(3) . . ?
O6 S1 C39 105.3(2) . . ?
O5 S1 N9 109.1(3) . . ?
O5 S1 C39 104.3(3) . . ?
N9 S1 C39 100.2(2) . . ?
O8 S2 N9 116.2(3) . . ?
O8 S2 C41 104.8(3) . . ?
O7 S2 O8 118.0(3) . . ?
O7 S2 N9 109.6(3) . . ?
O7 S2 C41 104.9(3) . . ?
N9 S2 C41 101.1(2) . . ?
S2 N9 S1 119.6(2) . . ?
F1 C39 S1 108.09(19) . . ?
F1 C39 C40 107.91(16) . . ?
F2 C39 S1 109.33(19) . . ?
F2 C39 F1 108.4(2) . . ?
F2 C39 C40 108.67(18) . . ?
C40 C39 S1 114.32(16) . . ?
F4 C40 F3 107.66(19) . . ?
F4 C40 C39 109.28(16) . . ?
F4 C40 C41 108.70(17) . . ?
F3 C40 C39 107.94(16) . . ?
F3 C40 C41 108.12(16) . . ?
C41 C40 C39 114.91(14) . . ?
F5 C41 S2 109.2(2) . . ?
F5 C41 C40 107.98(16) . . ?
F6 C41 S2 110.4(2) . . ?
F6 C41 F5 107.93(17) . . ?
F6 C41 C40 108.33(17) . . ?
C40 C41 S2 112.83(16) . . ?
O11 S4 N10 115.8(4) . . ?
O11 S4 O12 118.0(4) . . ?
O11 S4 C44 105.2(3) . . ?
N10 S4 C44 102.0(2) . . ?
O12 S4 N10 108.5(3) . . ?
O12 S4 C44 105.5(3) . . ?
O9 S3 O10 119.2(4) . . ?
O9 S3 N10 115.8(3) . . ?
O9 S3 C42 106.8(3) . . ?
O10 S3 N10 107.3(3) . . ?
O10 S3 C42 104.4(3) . . ?
N10 S3 C42 101.1(3) . . ?
S4 N10 S3 120.1(2) . . ?
F11 C44 S4 109.4(2) . . ?
F11 C44 C43 108.55(17) . . ?
F12 C44 S4 108.8(2) . . ?
F12 C44 F11 107.5(2) . . ?
F12 C44 C43 109.3(2) . . ?
C43 C44 S4 113.2(2) . . ?
F9 C43 F10 108.0(3) . . ?
F9 C43 C44 109.0(2) . . ?
F9 C43 C42 108.6(2) . . ?
F10 C43 C44 108.2(2) . . ?
F10 C43 C42 108.3(2) . . ?
C44 C43 C42 114.54(16) . . ?
F8 C42 S3 107.3(2) . . ?
F8 C42 C43 108.0(3) . . ?
F7 C42 S3 110.5(3) . . ?
F7 C42 F8 107.1(3) . . ?
F7 C42 C43 109.8(2) . . ?
C43 C42 S3 113.83(19) . . ?

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 O1 C12 N3 7.7(2) . . . . ?
Fe1 O1 C12 C13 -169.03(13) . . . . ?
Fe1 O2 C30 N7 5.5(2) . . . . ?
Fe1 O2 C30 C31 -174.11(13) . . . . ?
Fe1 N6 N7 H2 163.6(3) . . . . ?
Fe1 N6 N7 C30 -2.64(15) . . . . ?
Fe1 N6 C24 C23 -3.20(17) . . . . ?
Fe1 N6 C24 C25 177.80(11) . . . . ?
Fe1 N5 C23 C24 -5.26(15) . . . . ?
Fe1 N5 C23 C22 170.14(12) . . . . ?
Fe1 N5 C19 H38 7.9(3) . . . . ?
Fe1 N5 C19 C20 -171.02(12) . . . . ?
Fe1 N2 N3 C12 -0.44(16) . . . . ?
Fe1 N2 C6 C5 9.12(19) . . . . ?
Fe1 N2 C6 C7 -168.31(14) . . . . ?
Fe1 N1 C1 H19 -7.3(4) . . . . ?
Fe1 N1 C1 C2 173.27(15) . . . . ?
Fe1 N1 C5 C4 -171.17(14) . . . . ?
Fe1 N1 C5 C6 5.38(18) . . . . ?
O1 Fe1 N6 N7 -83.50(11) . . . . ?
O1 Fe1 N6 C24 92.28(13) . . . . ?
O1 Fe1 N2 N3 3.33(12) . . . . ?
O1 Fe1 N2 C6 173.86(13) . . . . ?
O1 C12 C13 C18 169.72(18) . . . . ?
O1 C12 C13 C14 -4.7(3) . . . . ?
O2 Fe1 N6 N7 4.18(10) . . . . ?
O2 Fe1 N6 C24 179.97(13) . . . . ?
O2 Fe1 N2 N3 -84.03(12) . . . . ?
O2 Fe1 N2 C6 86.50(13) . . . . ?
O2 C30 C31 C36 -178.61(17) . . . . ?
O2 C30 C31 C32 3.0(3) . . . . ?
N6 N7 C30 O2 -2.2(2) . . . . ?
N6 N7 C30 C31 177.47(12) . . . . ?
N6 C24 C23 N5 5.33(17) . . . . ?
N6 C24 C23 C22 -169.86(14) . . . . ?
N6 C24 C25 N8 28.6(2) . . . . ?
N6 C24 C25 C26 -147.21(17) . . . . ?
N5 Fe1 N6 N7 -175.41(9) . . . . ?
N5 Fe1 N6 C24 0.37(12) . . . . ?
N5 Fe1 N2 N3 93.52(11) . . . . ?
N5 Fe1 N2 C6 -95.95(13) . . . . ?
N5 C23 C22 H35 -176.0(3) . . . . ?
N5 C23 C22 C21 2.5(2) . . . . ?
N5 C19 C20 H37 179.3(4) . . . . ?
N5 C19 C20 C21 0.8(2) . . . . ?
N2 N3 C12 O1 -5.1(2) . . . . ?
N2 N3 C12 C13 171.65(14) . . . . ?
N2 C6 C7 N4 -30.4(2) . . . . ?
N2 C6 C7 C8 146.59(18) . . . . ?
O4 C17 C16 C15 -178.9(2) . . . . ?
O4 C17 C16 H4 0.8(5) . . . . ?
N1 Fe1 N6 N7 94.19(10) . . . . ?
N1 Fe1 N6 C24 -90.02(13) . . . . ?
N1 Fe1 N2 N3 -175.59(11) . . . . ?
N1 Fe1 N2 C6 -5.06(13) . . . . ?
N1 C1 C2 H18 179.0(4) . . . . ?
N1 C1 C2 C3 -2.4(3) . . . . ?
N1 C5 C6 N2 -9.1(2) . . . . ?
N1 C5 C6 C7 168.32(16) . . . . ?
N7 N6 C24 C23 172.27(11) . . . . ?
N7 N6 C24 C25 -6.7(2) . . . . ?
N7 C30 C31 C36 1.8(2) . . . . ?
N7 C30 C31 C32 -176.65(14) . . . . ?
H2 N7 C30 O2 -166.0(3) . . . . ?
H2 N7 C30 C31 13.6(4) . . . . ?
N4 C7 C8 H11 176.5(4) . . . . ?
N4 C7 C8 C9 -0.9(3) . . . . ?
N4 C11 C10 H13 -179.5(4) . . . . ?
N4 C11 C10 C9 -1.6(3) . . . . ?
H1 N4 C7 C6 6.1(4) . . . . ?
H1 N4 C7 C8 -171.2(4) . . . . ?
H1 N4 C11 H14 -7.3(5) . . . . ?
H1 N4 C11 C10 172.2(4) . . . . ?
O3 C35 C34 C33 -178.9(2) . . . . ?
O3 C35 C34 H23 1.8(5) . . . . ?
N3 N2 C6 C5 179.20(13) . . . . ?
N3 N2 C6 C7 1.8(2) . . . . ?
N3 C12 C13 C18 -7.1(2) . . . . ?
N3 C12 C13 C14 178.40(16) . . . . ?
C24 N6 N7 H2 -12.2(3) . . . . ?
C24 N6 N7 C30 -178.44(13) . . . . ?
C24 C23 C22 H35 -1.2(4) . . . . ?
C24 C23 C22 C21 177.36(15) . . . . ?
C23 N5 C19 H38 -178.6(3) . . . . ?
C23 N5 C19 C20 2.4(2) . . . . ?
C23 C24 C25 N8 -150.25(15) . . . . ?
C23 C24 C25 C26 34.0(2) . . . . ?
C23 C22 C21 C20 0.7(2) . . . . ?
C23 C22 C21 H36 179.5(3) . . . . ?
C30 C31 C36 H21 2.6(4) . . . . ?
C30 C31 C36 C35 -177.71(16) . . . . ?
C30 C31 C32 H25 -0.7(4) . . . . ?
C30 C31 C32 C33 178.74(17) . . . . ?
C18 C13 C14 C15 -0.7(3) . . . . ?
C18 C13 C14 H6 -178.3(4) . . . . ?
C18 C17 C16 C15 0.1(3) . . . . ?
C18 C17 C16 H4 179.8(4) . . . . ?
H3 C18 C13 C12 4.6(4) . . . . ?
H3 C18 C13 C14 178.9(3) . . . . ?
H3 C18 C17 O4 0.3(5) . . . . ?
H3 C18 C17 C16 -178.6(4) . . . . ?
C19 N5 C23 C24 -179.48(12) . . . . ?
C19 N5 C23 C22 -4.1(2) . . . . ?
C19 C20 C21 C22 -2.4(2) . . . . ?
C19 C20 C21 H36 178.9(3) . . . . ?
H38 C19 C20 H37 0.4(5) . . . . ?
H38 C19 C20 C21 -178.1(3) . . . . ?
C1 N1 C5 C4 3.2(2) . . . . ?
C1 N1 C5 C6 179.75(15) . . . . ?
C1 C2 C3 C4 2.2(3) . . . . ?
C1 C2 C3 H17 -177.4(4) . . . . ?
H19 C1 C2 H18 -0.5(6) . . . . ?
H19 C1 C2 C3 178.1(4) . . . . ?
C4 C5 C6 N2 167.26(17) . . . . ?
C4 C5 C6 C7 -15.3(3) . . . . ?
H16 C4 C5 N1 174.4(4) . . . . ?
H16 C4 C5 C6 -1.7(4) . . . . ?
H16 C4 C3 C2 -177.1(4) . . . . ?
H16 C4 C3 H17 2.5(6) . . . . ?
C12 C13 C14 C15 173.72(17) . . . . ?
C12 C13 C14 H6 -3.9(4) . . . . ?
C5 N1 C1 H19 179.2(3) . . . . ?
C5 N1 C1 C2 -0.3(3) . . . . ?
C5 C4 C3 C2 0.5(3) . . . . ?
C5 C4 C3 H17 -179.8(4) . . . . ?
C5 C6 C7 N4 152.46(16) . . . . ?
C5 C6 C7 C8 -30.5(3) . . . . ?
C6 N2 N3 C12 -170.71(15) . . . . ?
C6 C7 C8 H11 -0.5(5) . . . . ?
C6 C7 C8 C9 -177.94(18) . . . . ?
C7 N4 C11 H14 -179.8(4) . . . . ?
C7 N4 C11 C10 -0.3(3) . . . . ?
C7 C8 C9 C10 -1.0(3) . . . . ?
C7 C8 C9 H12 179.4(4) . . . . ?
H30 C26 C25 C24 0.7(4) . . . . ?
H30 C26 C25 N8 -174.9(4) . . . . ?
H30 C26 C27 C28 176.8(4) . . . . ?
H30 C26 C27 H31 -3.8(6) . . . . ?
H37 C20 C21 C22 179.2(4) . . . . ?
H37 C20 C21 H36 0.4(5) . . . . ?
C13 C18 C17 O4 177.6(2) . . . . ?
C13 C18 C17 C16 -1.3(3) . . . . ?
C25 C24 C23 N5 -175.70(14) . . . . ?
C25 C24 C23 C22 9.1(2) . . . . ?
C25 N8 C29 C28 0.3(3) . . . . ?
C25 N8 C29 H33 179.9(4) . . . . ?
C25 C26 C27 C28 -0.6(3) . . . . ?
C25 C26 C27 H31 178.8(4) . . . . ?
H35 C22 C21 C20 179.3(3) . . . . ?
H35 C22 C21 H36 -2.0(5) . . . . ?
H5A C15 C16 C17 179.5(4) . . . . ?
H5A C15 C16 H4 -0.1(6) . . . . ?
H5A C15 C14 C13 -179.2(4) . . . . ?
H5A C15 C14 H6 -1.6(6) . . . . ?
C31 C36 C35 O3 178.2(2) . . . . ?
C31 C36 C35 C34 -1.1(3) . . . . ?
C31 C32 C33 H24 178.9(4) . . . . ?
C31 C32 C33 C34 -0.9(3) . . . . ?
C17 O4 C38 H8A 57.6(4) . . . . ?
C17 O4 C38 H8B -63.7(5) . . . . ?
C17 O4 C38 H8C 176.9(5) . . . . ?
C17 C18 C13 C12 -172.76(17) . . . . ?
C17 C18 C13 C14 1.6(3) . . . . ?
H18 C2 C3 C4 -179.2(4) . . . . ?
H18 C2 C3 H17 1.1(6) . . . . ?
C11 N4 C7 C6 178.80(16) . . . . ?
C11 N4 C7 C8 1.6(2) . . . . ?
C11 C10 C9 C8 2.2(3) . . . . ?
C11 C10 C9 H12 -178.1(5) . . . . ?
H14 C11 C10 H13 0.0(6) . . . . ?
H14 C11 C10 C9 177.8(4) . . . . ?
C16 C15 C14 C13 -0.4(3) . . . . ?
C16 C15 C14 H6 177.2(4) . . . . ?
C14 C15 C16 C17 0.7(3) . . . . ?
C14 C15 C16 H4 -178.9(4) . . . . ?
C36 C31 C32 H25 -179.1(3) . . . . ?
C36 C31 C32 C33 0.3(3) . . . . ?
C36 C35 C34 C33 0.5(3) . . . . ?
C36 C35 C34 H23 -178.9(4) . . . . ?
H21 C36 C35 O3 -2.1(5) . . . . ?
H21 C36 C35 C34 178.6(4) . . . . ?
H11 C8 C9 C10 -178.4(4) . . . . ?
H11 C8 C9 H12 2.0(6) . . . . ?
C3 C4 C5 N1 -3.3(3) . . . . ?
C3 C4 C5 C6 -179.39(18) . . . . ?
C38 O4 C17 C18 4.2(4) . . . . ?
C38 O4 C17 C16 -176.9(2) . . . . ?
C32 C31 C36 H21 -179.0(4) . . . . ?
C32 C31 C36 C35 0.7(3) . . . . ?
C32 C33 C34 C35 0.5(3) . . . . ?
C32 C33 C34 H23 179.9(5) . . . . ?
H25 C32 C33 H24 -1.7(6) . . . . ?
H25 C32 C33 C34 178.5(4) . . . . ?
H13 C10 C9 C8 -180.0(4) . . . . ?
H13 C10 C9 H12 -0.3(6) . . . . ?
C35 O3 C37 H27A -60.6(4) . . . . ?
C35 O3 C37 H27B -179.0(5) . . . . ?
C35 O3 C37 H27C 61.2(5) . . . . ?
H32 C28 C27 C26 -179.5(4) . . . . ?
H32 C28 C27 H31 1.1(6) . . . . ?
H32 C28 C29 N8 179.7(4) . . . . ?
H32 C28 C29 H33 0.2(6) . . . . ?
C27 C26 C25 C24 178.07(17) . . . . ?
C27 C26 C25 N8 2.5(3) . . . . ?
C27 C28 C29 N8 1.6(3) . . . . ?
C27 C28 C29 H33 -178.0(5) . . . . ?
H24 C33 C34 C35 -179.3(4) . . . . ?
H24 C33 C34 H23 0.1(7) . . . . ?
C29 N8 C25 C24 -178.23(16) . . . . ?
C29 N8 C25 C26 -2.4(3) . . . . ?
C29 C28 C27 C26 -1.4(3) . . . . ?
C29 C28 C27 H31 179.3(4) . . . . ?
C37 O3 C35 C36 5.6(4) . . . . ?
C37 O3 C35 C34 -175.0(2) . . . . ?
S1 C39 C40 F4 71.3(2) . . . . ?
S1 C39 C40 F3 -171.89(19) . . . . ?
S1 C39 C40 C41 -51.2(2) . . . . ?
F1 C39 C40 F4 -168.4(2) . . . . ?
F1 C39 C40 F3 -51.6(2) . . . . ?
F1 C39 C40 C41 69.1(2) . . . . ?
F4 C40 C41 S2 -70.4(2) . . . . ?
F4 C40 C41 F5 168.89(19) . . . . ?
F4 C40 C41 F6 52.2(2) . . . . ?
F3 C40 C41 S2 173.0(2) . . . . ?
F3 C40 C41 F5 52.3(2) . . . . ?
F3 C40 C41 F6 -64.4(2) . . . . ?
F2 C39 C40 F4 -51.1(3) . . . . ?
F2 C39 C40 F3 65.7(2) . . . . ?
F2 C39 C40 C41 -173.59(19) . . . . ?
O6 S1 N9 S2 46.8(4) . . . . ?
O6 S1 C39 F1 169.7(2) . . . . ?
O6 S1 C39 F2 52.0(3) . . . . ?
O6 S1 C39 C40 -70.1(2) . . . . ?
O5 S1 N9 S2 -175.1(3) . . . . ?
O5 S1 C39 F1 43.6(3) . . . . ?
O5 S1 C39 F2 -74.2(3) . . . . ?
O5 S1 C39 C40 163.75(19) . . . . ?
O8 S2 N9 S1 -44.4(4) . . . . ?
O8 S2 C41 F5 -173.2(2) . . . . ?
O8 S2 C41 F6 -54.7(3) . . . . ?
O8 S2 C41 C40 66.7(2) . . . . ?
O7 S2 N9 S1 178.7(3) . . . . ?
O7 S2 C41 F5 -48.3(3) . . . . ?
O7 S2 C41 F6 70.2(3) . . . . ?
O7 S2 C41 C40 -168.4(2) . . . . ?
N9 S1 C39 F1 -69.3(2) . . . . ?
N9 S1 C39 F2 172.9(2) . . . . ?
N9 S1 C39 C40 50.9(2) . . . . ?
N9 S2 C41 F5 65.6(2) . . . . ?
N9 S2 C41 F6 -175.84(19) . . . . ?
N9 S2 C41 C40 -54.4(2) . . . . ?
C39 S1 N9 S2 -66.0(3) . . . . ?
C39 C40 C41 S2 52.4(2) . . . . ?
C39 C40 C41 F5 -68.3(2) . . . . ?
C39 C40 C41 F6 175.03(17) . . . . ?
C41 S2 N9 S1 68.3(3) . . . . ?
S4 C44 C43 F9 -68.5(3) . . . . ?
S4 C44 C43 F10 174.3(3) . . . . ?
S4 C44 C43 C42 53.3(3) . . . . ?
F11 C44 C43 F9 53.1(3) . . . . ?
F11 C44 C43 F10 -64.1(3) . . . . ?
F11 C44 C43 C42 175.0(2) . . . . ?
F12 C44 C43 F9 170.0(2) . . . . ?
F12 C44 C43 F10 52.9(3) . . . . ?
F12 C44 C43 C42 -68.1(3) . . . . ?
F9 C43 C42 S3 67.5(3) . . . . ?
F9 C43 C42 F8 -173.6(3) . . . . ?
F9 C43 C42 F7 -57.1(3) . . . . ?
F10 C43 C42 S3 -175.5(3) . . . . ?
F10 C43 C42 F8 -56.5(3) . . . . ?
F10 C43 C42 F7 60.0(4) . . . . ?
O9 S3 N10 S4 51.3(4) . . . . ?
O9 S3 C42 F8 172.3(3) . . . . ?
O9 S3 C42 F7 55.8(4) . . . . ?
O9 S3 C42 C43 -68.3(4) . . . . ?
O10 S3 N10 S4 -172.8(3) . . . . ?
O10 S3 C42 F8 45.1(4) . . . . ?
O10 S3 C42 F7 -71.3(4) . . . . ?
O10 S3 C42 C43 164.5(3) . . . . ?
O11 S4 N10 S3 -50.2(4) . . . . ?
O11 S4 C44 F11 -51.8(4) . . . . ?
O11 S4 C44 F12 -168.9(3) . . . . ?
O11 S4 C44 C43 69.3(3) . . . . ?
N10 S4 C44 F11 -173.0(2) . . . . ?
N10 S4 C44 F12 69.8(3) . . . . ?
N10 S4 C44 C43 -51.9(3) . . . . ?
N10 S3 C42 F8 -66.2(3) . . . . ?
N10 S3 C42 F7 177.3(3) . . . . ?
N10 S3 C42 C43 53.2(3) . . . . ?
O12 S4 N10 S3 174.5(3) . . . . ?
O12 S4 C44 F11 73.6(3) . . . . ?
O12 S4 C44 F12 -43.5(4) . . . . ?
O12 S4 C44 C43 -165.2(3) . . . . ?
C44 S4 N10 S3 63.3(3) . . . . ?
C44 C43 C42 S3 -54.6(3) . . . . ?
C44 C43 C42 F8 64.4(3) . . . . ?
C44 C43 C42 F7 -179.1(3) . . . . ?
C42 S3 N10 S4 -63.7(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
