#------------------------------------------------------------------------------
#$Date: 2025-08-30 01:16:36 +0300 (Sat, 30 Aug 2025) $
#$Revision: 301935 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/55/1575564.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1575564
loop_
_publ_author_name
'LaDuca, Andrew R.'
'Gonder, Jared E.'
'Sarkar, Writhabrata'
'Gilbertson, John D.'
'Szymczak, Nathaniel Kolnik'
_publ_section_title
;
 Rapid Nitrite Reduction Enabled by Secondary Sphere Hydrogen Bonds within
 Non-Heme Iron Complexes
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D5SC04153H
_journal_year                    2025
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C36 H33 Fe N7 O, C F3 O3 S'
_chemical_formula_sum            'C37 H33 F3 Fe N7 O4 S'
_chemical_formula_weight         784.61
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2024-10-07
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2025-05-05 deposited with the CCDC.	2025-08-29 downloaded from the CCDC.
;
_cell_angle_alpha                102.965(6)
_cell_angle_beta                 93.193(5)
_cell_angle_gamma                103.386(5)
_cell_formula_units_Z            2
_cell_length_a                   10.7613(7)
_cell_length_b                   12.7245(8)
_cell_length_c                   13.5391(10)
_cell_measurement_reflns_used    5575
_cell_measurement_temperature    85
_cell_measurement_theta_max      68.9470
_cell_measurement_theta_min      3.3290
_cell_volume                     1746.2(2)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_diffrn_ambient_temperature      85
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00  70.00   1.00    5.00    --  -20.00   0.00-180.00  180
  2  ω    -45.00   0.00   1.00    5.00    --  -20.00  72.00   0.00   45
  3  ω    -45.00   0.00   1.00    5.00    --  -20.00  72.00   0.00   45
  4  ω    -25.00  43.00   1.00    5.00    --  -20.00  36.00 120.00   68
  5  ω    -45.00   0.00   1.00    5.00    --  -20.00  72.00-180.00   45
  6  ω   -173.00-128.00   1.00   25.00    --  -92.00 -36.00 120.00   45
  7  ω   -133.00 -88.00   1.00   25.00    --  -92.00 -36.00 -60.00   45
  8  ω   -104.00 -59.00   1.00   25.00    --  -92.00  36.00  60.00   45
  9  ω   -122.00 -77.00   1.00   25.00    --  -92.00 -72.00  60.00   45
 10  ω   -174.00 -78.00   1.00   25.00    --  -92.00 -72.00-120.00   96
 11  ω    -93.00 -35.00   1.00   25.00    --  -92.00  36.00-120.00   58
 12  ω   -176.00 -77.00   1.00   25.00    --  -92.00 -72.00 -60.00   99
 13  ω   -147.00 -75.00   1.00   25.00    --  -92.00 -72.00-180.00   72
 14  ω   -176.00 -77.00   1.00   25.00    --  -92.00 -72.00 120.00   99
 15  ω   -177.00-116.00   1.00   25.00    --  -92.00 -36.00  60.00   61
 16  ω    -87.00  -9.00   1.00   25.00    --  -92.00  36.00 -60.00   78
 17  ω   -102.00 -14.00   1.00   25.00    --  -92.00  36.00   0.00   88
 18  ω   -102.00 -21.00   1.00   25.00    --  -92.00  72.00 120.00   81
 19  ω   -175.00-104.00   1.00   25.00    --  -92.00 -36.00   0.00   71
 20  ω   -104.00 -52.00   1.00   25.00    --  -92.00  72.00  60.00   52
 21  ω   -109.00 -14.00   1.00   25.00    --  -92.00  72.00-120.00   95
 22  ω   -105.00 -24.00   1.00   25.00    --  -92.00  36.00-120.00   81
 23  ω   -105.00  -2.00   1.00   25.00    --  -92.00  36.00-180.00  103
 24  ω   -106.00  -2.00   1.00   25.00    --  -92.00  72.00 -60.00  104
 25  ω   -106.00  -2.00   1.00   25.00    --  -92.00  72.00 -60.00  104
 26  ω   -107.00 -29.00   1.00   25.00    --  -92.00  72.00   0.00   78
 27  ω   -117.00 -72.00   1.00   25.00    --  -92.00  72.00 180.00   45
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0382013000
_diffrn_orient_matrix_UB_12      -0.0567328000
_diffrn_orient_matrix_UB_13      -0.1142430000
_diffrn_orient_matrix_UB_21      0.1426271000
_diffrn_orient_matrix_UB_22      0.0088495000
_diffrn_orient_matrix_UB_23      -0.0148458000
_diffrn_orient_matrix_UB_31      -0.0116517000
_diffrn_orient_matrix_UB_32      -0.1147775000
_diffrn_orient_matrix_UB_33      0.0232282000
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0502
_diffrn_reflns_av_unetI/netI     0.0445
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.949
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            23992
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.479
_diffrn_reflns_theta_min         3.371
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    4.609
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85346
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_description       irregular
_exptl_crystal_F_000             810
_exptl_crystal_size_max          0.113
_exptl_crystal_size_mid          0.074
_exptl_crystal_size_min          0.054
_refine_diff_density_max         1.588
_refine_diff_density_min         -0.880
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         6216
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0972
_refine_ls_R_factor_gt           0.0863
_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)+(0.1670P)²+1.9292P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2338
_refine_ls_wR_factor_ref         0.2468
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5237
_reflns_number_total             6216
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc04153h2.cif
_cod_data_source_block           2136no2
_cod_database_code               1575564
_shelx_shelxl_version_number     2019/3
_chemical_oxdiff_formula         C37H34F3FeN7O4S
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C25(H25A,H25B), C13(H13A,H13B)
2.b Aromatic/amide H refined with riding coordinates:
 N5(H5), N7(H7), N6(H6), C3(H3), C27(H27), C8(H8), C32(H32), C5(H5A), C28(H28),
  C4(H4), C12(H12), C11(H11), C24(H24), C36(H36), C29(H29), C33(H33), C9(H9),
 C17(H17), C15(H15), C34(H34), C23(H23), C10(H10), C35(H35), C16(H16), C20(H20),
  C22(H22), C21(H21)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.786
_oxdiff_exptl_absorpt_empirical_full_min 0.648
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.39810(6) 0.42426(6) 0.01972(5) 0.0363(3) Uani 1 1 d . . . . .
S2 S -0.16744(12) 0.05997(10) 0.27628(9) 0.0437(3) Uani 1 1 d . . . . .
O1 O 0.5081(3) 0.4302(3) -0.0873(2) 0.0390(7) Uani 1 1 d . . . . .
N3 N 0.2702(4) 0.3984(3) 0.1424(3) 0.0382(9) Uani 1 1 d . . . . .
N1 N 0.2779(4) 0.2581(3) -0.0506(3) 0.0383(9) Uani 1 1 d . . . . .
N4 N 0.4878(4) 0.3139(3) 0.0923(3) 0.0389(9) Uani 1 1 d . . . . .
N2 N 0.2332(4) 0.4545(3) -0.0652(3) 0.0379(9) Uani 1 1 d . . . . .
N5 N 0.2616(4) 0.6371(3) 0.0218(3) 0.0423(9) Uani 1 1 d . . . . .
H5 H 0.334456 0.629714 0.048791 0.051 Uiso 1 1 calc R U . . .
N7 N 0.6040(4) 0.4501(4) 0.2295(3) 0.0437(9) Uani 1 1 d . . . . .
H7 H 0.563338 0.495381 0.209033 0.052 Uiso 1 1 calc R U . . .
C6 C 0.1876(5) 0.5468(4) -0.0459(4) 0.0396(10) Uani 1 1 d . . . . .
C26 C 0.4407(4) 0.2042(4) 0.0437(4) 0.0412(11) Uani 1 1 d . . . . .
C2 C 0.1639(5) 0.3609(4) -0.1352(4) 0.0400(10) Uani 1 1 d . . . . .
N6 N 0.3547(4) 0.5697(3) 0.2542(3) 0.0427(9) Uani 1 1 d . . . . .
H6 H 0.396868 0.584578 0.203053 0.051 Uiso 1 1 calc R U . . .
C1 C 0.2242(5) 0.2646(4) -0.1514(4) 0.0417(11) Uani 1 1 d . . . . .
H1A H 0.159035 0.194730 -0.184407 0.050 Uiso 1 1 calc R U . . .
H1B H 0.293275 0.275450 -0.196240 0.050 Uiso 1 1 calc R U . . .
C31 C 0.7098(5) 0.5006(5) 0.3062(4) 0.0443(11) Uani 1 1 d . . . . .
C3 C 0.0474(5) 0.3558(5) -0.1846(4) 0.0449(11) Uani 1 1 d . . . . .
H3 H 0.001752 0.290267 -0.233641 0.054 Uiso 1 1 calc R U . . .
C27 C 0.4601(5) 0.1194(5) 0.0839(4) 0.0472(12) Uani 1 1 d . . . . .
H27 H 0.427913 0.043968 0.046848 0.057 Uiso 1 1 calc R U . . .
C7 C 0.2345(5) 0.7435(4) 0.0545(4) 0.0434(11) Uani 1 1 d . . . . .
C8 C 0.1937(5) 0.7977(4) -0.0132(4) 0.0465(12) Uani 1 1 d . . . . .
H8 H 0.186033 0.766461 -0.084561 0.056 Uiso 1 1 calc R U . . .
C25 C 0.3654(5) 0.1833(4) -0.0594(4) 0.0430(11) Uani 1 1 d . . . . .
H25A H 0.424803 0.198219 -0.110696 0.052 Uiso 1 1 calc R U . . .
H25B H 0.315235 0.104681 -0.081401 0.052 Uiso 1 1 calc R U . . .
C30 C 0.5583(5) 0.3397(4) 0.1842(4) 0.0432(11) Uani 1 1 d . . . . .
C32 C 0.8101(5) 0.4519(5) 0.3221(4) 0.0482(12) Uani 1 1 d . . . . .
H32 H 0.806237 0.377931 0.285709 0.058 Uiso 1 1 calc R U . . .
C5 C 0.0652(5) 0.5430(4) -0.0935(4) 0.0433(11) Uani 1 1 d . . . . .
H5A H 0.030759 0.606299 -0.077911 0.052 Uiso 1 1 calc R U . . .
C18 C 0.2838(5) 0.4619(4) 0.2389(4) 0.0407(11) Uani 1 1 d . . . . .
C14 C 0.1927(4) 0.2930(4) 0.1203(4) 0.0394(10) Uani 1 1 d . . . . .
C28 C 0.5279(5) 0.1457(5) 0.1801(5) 0.0503(12) Uani 1 1 d . . . . .
H28 H 0.539694 0.087919 0.210774 0.060 Uiso 1 1 calc R U . . .
C4 C -0.0026(5) 0.4484(5) -0.1617(4) 0.0462(12) Uani 1 1 d . . . . .
H4 H -0.084538 0.445829 -0.193571 0.055 Uiso 1 1 calc R U . . .
C12 C 0.2536(5) 0.7928(5) 0.1584(5) 0.0525(13) Uani 1 1 d . . . . .
H12 H 0.285224 0.756609 0.204840 0.063 Uiso 1 1 calc R U . . .
C11 C 0.2263(6) 0.8953(5) 0.1943(5) 0.0575(14) Uani 1 1 d . . . . .
H11 H 0.240760 0.929840 0.265261 0.069 Uiso 1 1 calc R U . . .
C24 C 0.4747(5) 0.7512(5) 0.3481(4) 0.0534(14) Uani 1 1 d . . . . .
H24 H 0.530468 0.749273 0.296084 0.064 Uiso 1 1 calc R U . . .
C13 C 0.1724(5) 0.2258(4) 0.0118(4) 0.0409(11) Uani 1 1 d . . . . .
H13A H 0.161482 0.146413 0.011819 0.049 Uiso 1 1 calc R U . . .
H13B H 0.091395 0.232920 -0.021339 0.049 Uiso 1 1 calc R U . . .
C36 C 0.7146(6) 0.6067(5) 0.3634(4) 0.0524(13) Uani 1 1 d . . . . .
H36 H 0.644417 0.638795 0.355326 0.063 Uiso 1 1 calc R U . . .
C29 C 0.5776(5) 0.2546(5) 0.2307(4) 0.0487(12) Uani 1 1 d . . . . .
H29 H 0.624541 0.273134 0.296417 0.058 Uiso 1 1 calc R U . . .
C33 C 0.9154(6) 0.5124(5) 0.3916(4) 0.0534(13) Uani 1 1 d . . . . .
H33 H 0.984606 0.479732 0.401642 0.064 Uiso 1 1 calc R U . . .
C9 C 0.1638(5) 0.8991(5) 0.0244(5) 0.0521(13) Uani 1 1 d . . . . .
H9 H 0.132711 0.935928 -0.021815 0.063 Uiso 1 1 calc R U . . .
C19 C 0.3702(6) 0.6608(5) 0.3399(4) 0.0554(14) Uani 1 1 d . . . . .
C17 C 0.2306(6) 0.4186(5) 0.3175(4) 0.0553(14) Uani 1 1 d . . . . .
H17 H 0.247109 0.461901 0.385975 0.066 Uiso 1 1 calc R U . . .
C15 C 0.1298(6) 0.2488(5) 0.1932(4) 0.0517(13) Uani 1 1 d . . . . .
H15 H 0.071468 0.177157 0.175225 0.062 Uiso 1 1 calc R U . . .
C34 C 0.9217(6) 0.6190(5) 0.4464(4) 0.0557(14) Uani 1 1 d . . . . .
H34 H 0.994882 0.659854 0.493468 0.067 Uiso 1 1 calc R U . . .
C23 C 0.5000(7) 0.8429(6) 0.4286(5) 0.0736(19) Uani 1 1 d . . . . .
H23 H 0.573647 0.902558 0.433308 0.088 Uiso 1 1 calc R U . . .
C10 C 0.1788(5) 0.9466(5) 0.1277(5) 0.0556(14) Uani 1 1 d . . . . .
H10 H 0.156201 1.014807 0.152534 0.067 Uiso 1 1 calc R U . . .
C35 C 0.8205(6) 0.6662(5) 0.4321(4) 0.0575(14) Uani 1 1 d . . . . .
H35 H 0.823923 0.739632 0.469696 0.069 Uiso 1 1 calc R U . . .
C16 C 0.1535(6) 0.3113(6) 0.2932(5) 0.0630(16) Uani 1 1 d . . . . .
H16 H 0.116451 0.280089 0.345542 0.076 Uiso 1 1 calc R U . . .
C20 C 0.2839(6) 0.6688(6) 0.4129(5) 0.0613(15) Uani 1 1 d . . . . .
H20 H 0.207874 0.610860 0.406037 0.074 Uiso 1 1 calc R U . . .
C22 C 0.4165(8) 0.8475(7) 0.5034(5) 0.0739(19) Uani 1 1 d . . . . .
H22 H 0.433633 0.910096 0.560278 0.089 Uiso 1 1 calc R U . . .
C21 C 0.3083(7) 0.7605(6) 0.4949(5) 0.0705(18) Uani 1 1 d . . . . .
H21 H 0.250861 0.764100 0.545602 0.085 Uiso 1 1 calc R U . . .
F1 F 0.0517(4) 0.0781(3) 0.3820(3) 0.0710(10) Uani 1 1 d . . . . .
F2 F -0.0877(4) -0.0782(3) 0.3683(3) 0.0730(11) Uani 1 1 d . . . . .
O3 O -0.1108(4) 0.0152(3) 0.1875(3) 0.0505(9) Uani 1 1 d . . . . .
O4 O -0.2965(4) -0.0007(3) 0.2825(3) 0.0524(9) Uani 1 1 d . . . . .
O5 O -0.1426(4) 0.1793(3) 0.3020(3) 0.0530(9) Uani 1 1 d . . . . .
F6 F -0.1092(4) 0.0703(4) 0.4699(3) 0.0770(11) Uani 1 1 d . . . . .
C37 C -0.0744(6) 0.0317(5) 0.3797(5) 0.0544(14) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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 Fe1 43.72(10) . 2_665 ?
O1 Fe1 Fe1 44.83(10) 2_665 2_665 ?
O1 Fe1 O1 88.54(14) 2_665 . ?
O1 Fe1 N3 173.93(14) . . ?
O1 Fe1 N3 96.23(14) 2_665 . ?
O1 Fe1 N1 175.50(14) 2_665 . ?
O1 Fe1 N1 95.75(14) . . ?
O1 Fe1 N4 96.36(14) . . ?
O1 Fe1 N4 104.24(14) 2_665 . ?
O1 Fe1 N2 102.52(14) 2_665 . ?
O1 Fe1 N2 95.42(14) . . ?
N3 Fe1 Fe1 140.92(11) . 2_665 ?
N1 Fe1 Fe1 139.45(11) . 2_665 ?
N1 Fe1 N3 79.58(15) . . ?
N1 Fe1 N4 76.66(15) . . ?
N1 Fe1 N2 75.80(15) . . ?
N4 Fe1 Fe1 104.37(11) . 2_665 ?
N4 Fe1 N3 78.85(15) . . ?
N2 Fe1 Fe1 102.50(11) . 2_665 ?
N2 Fe1 N3 87.23(15) . . ?
N2 Fe1 N4 150.94(15) . . ?
O3 S2 C37 102.8(3) . . ?
O4 S2 O3 114.9(2) . . ?
O4 S2 C37 102.7(3) . . ?
O5 S2 O3 113.9(2) . . ?
O5 S2 O4 116.4(2) . . ?
O5 S2 C37 103.5(2) . . ?
Fe1 O1 Fe1 91.46(14) 2_665 . ?
C18 N3 Fe1 127.5(3) . . ?
C18 N3 C14 118.7(4) . . ?
C14 N3 Fe1 111.7(3) . . ?
C1 N1 Fe1 105.4(3) . . ?
C1 N1 C13 110.3(4) . . ?
C25 N1 Fe1 105.6(3) . . ?
C25 N1 C1 112.3(4) . . ?
C25 N1 C13 111.9(4) . . ?
C13 N1 Fe1 111.1(3) . . ?
C26 N4 Fe1 111.8(3) . . ?
C30 N4 Fe1 128.3(3) . . ?
C30 N4 C26 118.4(4) . . ?
C6 N2 Fe1 127.5(3) . . ?
C6 N2 C2 119.3(4) . . ?
C2 N2 Fe1 112.6(3) . . ?
C6 N5 H5 116.5 . . ?
C6 N5 C7 127.0(4) . . ?
C7 N5 H5 116.5 . . ?
C31 N7 H7 116.3 . . ?
C30 N7 H7 116.3 . . ?
C30 N7 C31 127.4(5) . . ?
N2 C6 C5 119.6(4) . . ?
N5 C6 N2 116.5(4) . . ?
N5 C6 C5 123.9(5) . . ?
N4 C26 C25 114.7(4) . . ?
C27 C26 N4 123.1(5) . . ?
C27 C26 C25 122.1(5) . . ?
N2 C2 C1 114.8(4) . . ?
N2 C2 C3 122.3(5) . . ?
C3 C2 C1 122.9(4) . . ?
C18 N6 H6 115.2 . . ?
C18 N6 C19 129.6(4) . . ?
C19 N6 H6 115.2 . . ?
N1 C1 C2 108.0(4) . . ?
N1 C1 H1A 110.1 . . ?
N1 C1 H1B 110.1 . . ?
C2 C1 H1A 110.1 . . ?
C2 C1 H1B 110.1 . . ?
H1A C1 H1B 108.4 . . ?
C32 C31 N7 123.6(5) . . ?
C36 C31 N7 116.8(5) . . ?
C36 C31 C32 119.5(5) . . ?
C2 C3 H3 120.7 . . ?
C2 C3 C4 118.6(5) . . ?
C4 C3 H3 120.7 . . ?
C26 C27 H27 120.7 . . ?
C26 C27 C28 118.5(5) . . ?
C28 C27 H27 120.7 . . ?
C8 C7 N5 122.2(5) . . ?
C8 C7 C12 120.2(5) . . ?
C12 C7 N5 117.6(5) . . ?
C7 C8 H8 120.5 . . ?
C7 C8 C9 119.1(5) . . ?
C9 C8 H8 120.5 . . ?
N1 C25 C26 108.4(4) . . ?
N1 C25 H25A 110.0 . . ?
N1 C25 H25B 110.0 . . ?
C26 C25 H25A 110.0 . . ?
C26 C25 H25B 110.0 . . ?
H25A C25 H25B 108.4 . . ?
N4 C30 N7 116.4(5) . . ?
N4 C30 C29 120.6(5) . . ?
N7 C30 C29 123.0(5) . . ?
C31 C32 H32 120.3 . . ?
C33 C32 C31 119.3(5) . . ?
C33 C32 H32 120.3 . . ?
C6 C5 H5A 120.1 . . ?
C4 C5 C6 119.9(5) . . ?
C4 C5 H5A 120.1 . . ?
N3 C18 N6 115.7(4) . . ?
N3 C18 C17 121.6(5) . . ?
N6 C18 C17 122.7(4) . . ?
N3 C14 C13 118.1(4) . . ?
N3 C14 C15 122.1(5) . . ?
C15 C14 C13 119.7(4) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 120.0(5) . . ?
C29 C28 H28 120.0 . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.2(5) . . ?
C5 C4 H4 119.9 . . ?
C7 C12 H12 120.1 . . ?
C7 C12 C11 119.8(6) . . ?
C11 C12 H12 120.1 . . ?
C12 C11 H11 120.0 . . ?
C10 C11 C12 120.1(6) . . ?
C10 C11 H11 120.0 . . ?
C19 C24 H24 118.9 . . ?
C23 C24 H24 118.9 . . ?
C23 C24 C19 122.2(6) . . ?
N1 C13 C14 115.0(4) . . ?
N1 C13 H13A 108.5 . . ?
N1 C13 H13B 108.5 . . ?
C14 C13 H13A 108.5 . . ?
C14 C13 H13B 108.5 . . ?
H13A C13 H13B 107.5 . . ?
C31 C36 H36 119.7 . . ?
C35 C36 C31 120.5(6) . . ?
C35 C36 H36 119.7 . . ?
C30 C29 H29 120.4 . . ?
C28 C29 C30 119.3(5) . . ?
C28 C29 H29 120.4 . . ?
C32 C33 H33 119.4 . . ?
C34 C33 C32 121.2(6) . . ?
C34 C33 H33 119.4 . . ?
C8 C9 H9 119.6 . . ?
C10 C9 C8 120.7(6) . . ?
C10 C9 H9 119.6 . . ?
C24 C19 N6 117.3(5) . . ?
C24 C19 C20 118.0(5) . . ?
C20 C19 N6 124.6(5) . . ?
C18 C17 H17 120.8 . . ?
C16 C17 C18 118.4(5) . . ?
C16 C17 H17 120.8 . . ?
C14 C15 H15 120.8 . . ?
C14 C15 C16 118.4(5) . . ?
C16 C15 H15 120.8 . . ?
C33 C34 H34 120.3 . . ?
C33 C34 C35 119.4(5) . . ?
C35 C34 H34 120.3 . . ?
C24 C23 H23 120.4 . . ?
C24 C23 C22 119.1(6) . . ?
C22 C23 H23 120.4 . . ?
C11 C10 C9 119.9(6) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C36 C35 C34 120.1(6) . . ?
C36 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C17 C16 C15 120.4(5) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C19 C20 H20 119.8 . . ?
C21 C20 C19 120.3(6) . . ?
C21 C20 H20 119.8 . . ?
C23 C22 H22 120.0 . . ?
C21 C22 C23 119.9(6) . . ?
C21 C22 H22 120.0 . . ?
C20 C21 C22 120.2(6) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
F1 C37 S2 110.9(4) . . ?
F2 C37 S2 111.6(4) . . ?
F2 C37 F1 106.9(5) . . ?
F6 C37 S2 112.4(4) . . ?
F6 C37 F1 107.7(5) . . ?
F6 C37 F2 107.1(5) . . ?
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 Fe1 2.7286(14) 2_665 ?
Fe1 O1 1.886(3) 2_665 ?
Fe1 O1 1.924(3) . ?
Fe1 N3 2.248(4) . ?
Fe1 N1 2.178(4) . ?
Fe1 N4 2.239(4) . ?
Fe1 N2 2.215(4) . ?
S2 O3 1.442(4) . ?
S2 O4 1.441(4) . ?
S2 O5 1.436(4) . ?
S2 C37 1.825(6) . ?
N3 C18 1.353(6) . ?
N3 C14 1.363(6) . ?
N1 C1 1.480(6) . ?
N1 C25 1.477(6) . ?
N1 C13 1.490(6) . ?
N4 C26 1.364(6) . ?
N4 C30 1.352(6) . ?
N2 C6 1.355(6) . ?
N2 C2 1.369(6) . ?
N5 H5 0.8800 . ?
N5 C6 1.348(6) . ?
N5 C7 1.429(6) . ?
N7 H7 0.8800 . ?
N7 C31 1.421(6) . ?
N7 C30 1.361(7) . ?
C6 C5 1.418(7) . ?
C26 C27 1.364(8) . ?
C26 C25 1.510(7) . ?
C2 C1 1.494(7) . ?
C2 C3 1.370(7) . ?
N6 H6 0.8800 . ?
N6 C18 1.371(6) . ?
N6 C19 1.416(7) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C31 C32 1.393(8) . ?
C31 C36 1.386(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.386(8) . ?
C27 H27 0.9500 . ?
C27 C28 1.388(8) . ?
C7 C8 1.373(8) . ?
C7 C12 1.388(8) . ?
C8 H8 0.9500 . ?
C8 C9 1.395(8) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C30 C29 1.417(8) . ?
C32 H32 0.9500 . ?
C32 C33 1.383(8) . ?
C5 H5A 0.9500 . ?
C5 C4 1.361(7) . ?
C18 C17 1.396(8) . ?
C14 C13 1.500(7) . ?
C14 C15 1.377(8) . ?
C28 H28 0.9500 . ?
C28 C29 1.367(8) . ?
C4 H4 0.9500 . ?
C12 H12 0.9500 . ?
C12 C11 1.390(8) . ?
C11 H11 0.9500 . ?
C11 C10 1.366(9) . ?
C24 H24 0.9500 . ?
C24 C19 1.390(8) . ?
C24 C23 1.368(9) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C36 H36 0.9500 . ?
C36 C35 1.379(8) . ?
C29 H29 0.9500 . ?
C33 H33 0.9500 . ?
C33 C34 1.377(9) . ?
C9 H9 0.9500 . ?
C9 C10 1.377(9) . ?
C19 C20 1.396(8) . ?
C17 H17 0.9500 . ?
C17 C16 1.380(8) . ?
C15 H15 0.9500 . ?
C15 C16 1.385(8) . ?
C34 H34 0.9500 . ?
C34 C35 1.384(9) . ?
C23 H23 0.9500 . ?
C23 C22 1.392(10) . ?
C10 H10 0.9500 . ?
C35 H35 0.9500 . ?
C16 H16 0.9500 . ?
C20 H20 0.9500 . ?
C20 C21 1.382(9) . ?
C22 H22 0.9500 . ?
C22 C21 1.387(10) . ?
C21 H21 0.9500 . ?
F1 C37 1.344(7) . ?
F2 C37 1.344(7) . ?
F6 C37 1.319(7) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N3 C18 N6 22.9(6) . . . . ?
Fe1 N3 C18 C17 -155.9(4) . . . . ?
Fe1 N3 C14 C13 -18.7(5) . . . . ?
Fe1 N3 C14 C15 163.8(4) . . . . ?
Fe1 N1 C1 C2 -52.2(4) . . . . ?
Fe1 N1 C25 C26 51.3(4) . . . . ?
Fe1 N1 C13 C14 -18.2(5) . . . . ?
Fe1 N4 C26 C27 -166.7(4) . . . . ?
Fe1 N4 C26 C25 13.7(5) . . . . ?
Fe1 N4 C30 N7 -15.3(6) . . . . ?
Fe1 N4 C30 C29 162.3(4) . . . . ?
Fe1 N2 C6 N5 11.3(6) . . . . ?
Fe1 N2 C6 C5 -166.3(3) . . . . ?
Fe1 N2 C2 C1 -9.2(5) . . . . ?
Fe1 N2 C2 C3 169.6(4) . . . . ?
N3 C18 C17 C16 -5.6(9) . . . . ?
N3 C14 C13 N1 25.6(6) . . . . ?
N3 C14 C15 C16 -4.5(9) . . . . ?
N4 C26 C27 C28 1.9(8) . . . . ?
N4 C26 C25 N1 -44.5(5) . . . . ?
N4 C30 C29 C28 2.3(8) . . . . ?
N2 C6 C5 C4 -3.0(7) . . . . ?
N2 C2 C1 N1 41.7(5) . . . . ?
N2 C2 C3 C4 -1.0(8) . . . . ?
N5 C6 C5 C4 179.6(5) . . . . ?
N5 C7 C8 C9 177.3(5) . . . . ?
N5 C7 C12 C11 -178.8(5) . . . . ?
N7 C31 C32 C33 173.4(5) . . . . ?
N7 C31 C36 C35 -173.3(5) . . . . ?
N7 C30 C29 C28 179.7(5) . . . . ?
C6 N2 C2 C1 179.2(4) . . . . ?
C6 N2 C2 C3 -2.0(7) . . . . ?
C6 N5 C7 C8 -47.6(7) . . . . ?
C6 N5 C7 C12 133.9(5) . . . . ?
C6 C5 C4 C3 0.0(8) . . . . ?
C26 N4 C30 N7 179.6(4) . . . . ?
C26 N4 C30 C29 -2.8(7) . . . . ?
C26 C27 C28 C29 -2.4(8) . . . . ?
C2 N2 C6 N5 -178.4(4) . . . . ?
C2 N2 C6 C5 4.0(7) . . . . ?
C2 C3 C4 C5 1.9(8) . . . . ?
N6 C18 C17 C16 175.7(6) . . . . ?
N6 C19 C20 C21 179.1(7) . . . . ?
C1 N1 C25 C26 165.7(4) . . . . ?
C1 N1 C13 C14 -134.7(4) . . . . ?
C1 C2 C3 C4 177.8(5) . . . . ?
C31 N7 C30 N4 -158.3(5) . . . . ?
C31 N7 C30 C29 24.2(8) . . . . ?
C31 C32 C33 C34 1.1(8) . . . . ?
C31 C36 C35 C34 -1.7(9) . . . . ?
C3 C2 C1 N1 -137.1(5) . . . . ?
C27 C26 C25 N1 135.9(5) . . . . ?
C27 C28 C29 C30 0.4(8) . . . . ?
C7 N5 C6 N2 180.0(4) . . . . ?
C7 N5 C6 C5 -2.5(8) . . . . ?
C7 C8 C9 C10 2.2(8) . . . . ?
C7 C12 C11 C10 1.1(9) . . . . ?
C8 C7 C12 C11 2.6(8) . . . . ?
C8 C9 C10 C11 1.5(8) . . . . ?
C25 N1 C1 C2 -166.7(4) . . . . ?
C25 N1 C13 C14 99.5(5) . . . . ?
C25 C26 C27 C28 -178.5(5) . . . . ?
C30 N4 C26 C27 0.8(7) . . . . ?
C30 N4 C26 C25 -178.9(4) . . . . ?
C30 N7 C31 C32 23.5(8) . . . . ?
C30 N7 C31 C36 -160.1(5) . . . . ?
C32 C31 C36 C35 3.2(9) . . . . ?
C32 C33 C34 C35 0.4(9) . . . . ?
C18 N3 C14 C13 176.5(4) . . . . ?
C18 N3 C14 C15 -1.0(7) . . . . ?
C18 N6 C19 C24 161.7(6) . . . . ?
C18 N6 C19 C20 -22.5(10) . . . . ?
C18 C17 C16 C15 -0.1(10) . . . . ?
C14 N3 C18 N6 -175.1(4) . . . . ?
C14 N3 C18 C17 6.2(7) . . . . ?
C14 C15 C16 C17 5.0(10) . . . . ?
C12 C7 C8 C9 -4.2(7) . . . . ?
C12 C11 C10 C9 -3.1(9) . . . . ?
C24 C19 C20 C21 -5.1(10) . . . . ?
C24 C23 C22 C21 -1.0(12) . . . . ?
C13 N1 C1 C2 67.8(5) . . . . ?
C13 N1 C25 C26 -69.6(5) . . . . ?
C13 C14 C15 C16 178.0(6) . . . . ?
C36 C31 C32 C33 -2.9(8) . . . . ?
C33 C34 C35 C36 -0.2(9) . . . . ?
C19 N6 C18 N3 169.1(5) . . . . ?
C19 N6 C18 C17 -12.1(9) . . . . ?
C19 C24 C23 C22 -1.9(12) . . . . ?
C19 C20 C21 C22 2.5(11) . . . . ?
C15 C14 C13 N1 -156.8(5) . . . . ?
C23 C24 C19 N6 -179.0(6) . . . . ?
C23 C24 C19 C20 4.9(11) . . . . ?
C23 C22 C21 C20 0.7(12) . . . . ?
O3 S2 C37 F1 57.2(4) . . . . ?
O3 S2 C37 F2 -61.8(5) . . . . ?
O3 S2 C37 F6 177.9(4) . . . . ?
O4 S2 C37 F1 176.9(4) . . . . ?
O4 S2 C37 F2 57.8(5) . . . . ?
O4 S2 C37 F6 -62.4(5) . . . . ?
O5 S2 C37 F1 -61.6(4) . . . . ?
O5 S2 C37 F2 179.4(4) . . . . ?
O5 S2 C37 F6 59.1(5) . . . . ?
