#------------------------------------------------------------------------------
#$Date: 2021-01-07 08:20:10 +0200 (Thu, 07 Jan 2021) $
#$Revision: 260758 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/57/7705787.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_7705787
loop_
_publ_author_name
'Ekanayake, Danushka M.'
'Fischer, Anne A.'
'Elwood, Maya E.'
'Guzek, Alexandra M.'
'Lindeman, Sergey V.'
'Popescu, Codrina V.'
'Fiedler, Adam T.'
_publ_section_title
;
 Nonheme iron-thiolate complexes as structural models of sulfoxide
 synthase active sites.
;
_journal_issue                   48
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17745
_journal_page_last               17757
_journal_paper_doi               10.1039/d0dt03403g
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C19 H23 F3 Fe N7 O3 S, C F3 O3 S'
_chemical_formula_sum            'C20 H23 F6 Fe N7 O6 S2'
_chemical_formula_weight         691.42
_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     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_date             2017-05-17
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_audit_update_record
;
2020-09-30 deposited with the CCDC.	2020-11-13 downloaded from the CCDC.
;
_cell_angle_alpha                108.709(2)
_cell_angle_beta                 90.333(2)
_cell_angle_gamma                104.252(2)
_cell_formula_units_Z            2
_cell_length_a                   9.5013(3)
_cell_length_b                   11.2872(3)
_cell_length_c                   13.9411(4)
_cell_measurement_reflns_used    14250
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      29.4300
_cell_measurement_theta_min      3.8740
_cell_volume                     1366.64(7)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3756
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.908
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -20.00  30.00   1.00    2.37    --  -10.69 -99.00-150.00   50
  2  ω    -14.00  85.00   1.00    2.37    --   10.69  37.00 150.00   99
  3  ω    -14.00  85.00   1.00    2.37    --   10.69  37.00   0.00   99
  4  ω    -17.00  84.00   1.00    2.37    --   10.69  57.00   0.00  101
  5  ω    -65.00  43.00   1.00    2.37    --   10.69 -77.00-150.00  108
  6  ω    -20.00  52.00   1.00    2.37    --   10.69 -99.00 120.00   72
  7  ω    -20.00  52.00   1.00    2.37    --   10.69 -99.00 -30.00   72
  8  ω    -14.00  69.00   1.00    2.37    --   10.69  37.00 -90.00   83
  9  ω    -61.00  39.00   1.00    2.37    --   10.69 -57.00   0.00  100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0555745000
_diffrn_orient_matrix_UB_12      -0.0147718000
_diffrn_orient_matrix_UB_13      0.0313058000
_diffrn_orient_matrix_UB_21      0.0474427000
_diffrn_orient_matrix_UB_22      -0.0219044000
_diffrn_orient_matrix_UB_23      0.0257491000
_diffrn_orient_matrix_UB_31      0.0253819000
_diffrn_orient_matrix_UB_32      0.0634662000
_diffrn_orient_matrix_UB_33      0.0355982000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_av_unetI/netI     0.0349
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            30626
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         29.60
_diffrn_reflns_theta_min         3.30
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.796
_exptl_absorpt_correction_T_max  0.903
_exptl_absorpt_correction_T_min  0.710
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.680
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.664
_exptl_crystal_size_mid          0.296
_exptl_crystal_size_min          0.161
_refine_diff_density_max         0.986
_refine_diff_density_min         -0.422
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     437
_refine_ls_number_reflns         6978
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0419
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0374P)²+1.4842P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0922
_refine_ls_wR_factor_ref         0.1012
_reflns_number_gt                5782
_reflns_number_total             6978
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0dt03403g2.cif
_cod_data_source_block           complex4
_cod_depositor_comments
'Adding full bibliography for 7705784--7705787.cif.'
_cod_original_cell_volume        1366.65(6)
_cod_database_code               7705787
_chemical_oxdiff_formula         'Fe C16 H18 N6 O6 S2 F6C2 H3 N'
_reflns_odcompleteness_completeness 99.78
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 F4A, F5A, F6A, C20
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 S2, O4A, O5A, O6A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Others
 Sof(F4A)=Sof(F5A)=Sof(F6A)=Sof(O4A)=Sof(O5A)=Sof(O6A)=1-FVAR(1)
 Sof(F4)=Sof(F5)=Sof(F6)=Sof(O4)=Sof(O5)=Sof(O6)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C7(H7A,H7B), C12(H12A,H12B)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C14(H14), C15(H15)
4.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C16(H16A,H16B,H16C), C19(H19A,H19B,H19C)
;
_olex2_date_sample_data_collection 2017-05-16
_olex2_date_sample_submission    2017-05-16
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.293
_oxdiff_exptl_absorpt_empirical_full_min 0.489
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Fe1 Fe 0.54187(3) 0.75989(3) 0.31881(2) 0.01904(9) Uani 1 d . . . .
S1 S 0.22844(6) 0.65537(5) 0.42794(4) 0.02054(12) Uani 1 d . . . .
F1 F 0.3701(2) 0.70371(16) 0.60296(11) 0.0481(4) Uani 1 d . . . .
F2 F 0.1381(2) 0.62574(16) 0.59664(13) 0.0535(5) Uani 1 d . . . .
F3 F 0.2258(2) 0.82552(14) 0.60778(11) 0.0424(4) Uani 1 d . . . .
O1 O 0.35462(17) 0.74630(15) 0.41011(12) 0.0274(4) Uani 1 d . . . .
O2 O 0.23963(18) 0.52388(15) 0.39830(12) 0.0283(4) Uani 1 d . . . .
O3 O 0.09207(18) 0.67486(19) 0.40186(15) 0.0382(4) Uani 1 d . . . .
N1 N 0.62398(19) 0.58586(17) 0.32577(13) 0.0196(4) Uani 1 d . . . .
N2 N 0.6723(2) 0.83528(18) 0.46382(14) 0.0235(4) Uani 1 d . . . .
N3 N 0.9255(2) 0.71641(19) 0.18502(14) 0.0249(4) Uani 1 d . . . .
N4 N 0.73753(19) 0.78600(17) 0.24724(13) 0.0199(4) Uani 1 d . . . .
N5 N 0.3848(2) 0.40073(19) 0.08993(15) 0.0267(4) Uani 1 d . . . .
N6 N 0.43104(19) 0.60683(17) 0.18707(14) 0.0201(4) Uani 1 d . . . .
N7 N 0.4800(2) 0.91098(19) 0.28507(16) 0.0288(4) Uani 1 d . . . .
C1 C 0.6398(3) 0.6064(2) 0.43575(17) 0.0254(5) Uani 1 d . . . .
H1A H 0.6963 0.5492 0.4485 0.030 Uiso 1 calc . . R .
H1B H 0.5424 0.5846 0.4604 0.030 Uiso 1 calc . . R .
C2 C 0.7172(2) 0.7460(2) 0.49183(17) 0.0240(5) Uani 1 d . . . .
C3 C 0.8283(3) 0.7796(3) 0.56752(19) 0.0363(6) Uani 1 d . . . .
H3 H 0.8584 0.7145 0.5852 0.044 Uiso 1 calc . . R .
C4 C 0.8938(3) 0.9063(3) 0.6161(2) 0.0411(6) Uani 1 d . . . .
H4 H 0.9716 0.9314 0.6676 0.049 Uiso 1 calc . . R .
C5 C 0.8472(3) 0.9961(2) 0.59027(19) 0.0348(6) Uani 1 d . . . .
H5 H 0.8910 1.0855 0.6250 0.042 Uiso 1 calc . . R .
C6 C 0.7376(3) 0.9603(2) 0.51456(18) 0.0284(5) Uani 1 d . . . .
H6 H 0.7069 1.0256 0.4974 0.034 Uiso 1 calc . . R .
C7 C 0.7665(2) 0.5887(2) 0.28112(18) 0.0235(4) Uani 1 d . . . .
H7A H 0.7593 0.5051 0.2266 0.028 Uiso 1 calc . . R .
H7B H 0.8428 0.5998 0.3343 0.028 Uiso 1 calc . . R .
C8 C 0.8093(2) 0.6968(2) 0.23822(16) 0.0208(4) Uani 1 d . . . .
C9 C 0.9286(3) 0.8257(2) 0.15915(17) 0.0277(5) Uani 1 d . . . .
H9 H 0.9983 0.8637 0.1218 0.033 Uiso 1 calc . . R .
C10 C 0.8124(2) 0.8675(2) 0.19778(16) 0.0225(4) Uani 1 d . . . .
H10 H 0.7864 0.9411 0.1919 0.027 Uiso 1 calc . . R .
C11 C 1.0276(3) 0.6360(3) 0.1564(2) 0.0381(6) Uani 1 d . . . .
H11A H 1.0980 0.6560 0.2146 0.057 Uiso 1 calc . . GR .
H11B H 1.0794 0.6535 0.0998 0.057 Uiso 1 calc . . GR .
H11C H 0.9738 0.5443 0.1354 0.057 Uiso 1 calc . . GR .
C12 C 0.5105(2) 0.4666(2) 0.26864(17) 0.0222(4) Uani 1 d . . . .
H12A H 0.4348 0.4457 0.3135 0.027 Uiso 1 calc . . R .
H12B H 0.5545 0.3927 0.2434 0.027 Uiso 1 calc . . R .
C13 C 0.4440(2) 0.4903(2) 0.18108(16) 0.0200(4) Uani 1 d . . . .
C14 C 0.3308(3) 0.4659(3) 0.03364(18) 0.0333(6) Uani 1 d . . . .
H14 H 0.2829 0.4295 -0.0333 0.040 Uiso 1 calc . . R .
C15 C 0.3617(2) 0.5941(2) 0.09588(18) 0.0263(5) Uani 1 d . . . .
H15 H 0.3387 0.6624 0.0785 0.032 Uiso 1 calc . . R .
C16 C 0.3777(3) 0.2634(2) 0.0537(2) 0.0357(6) Uani 1 d . . . .
H16A H 0.4689 0.2503 0.0762 0.053 Uiso 1 calc . . GR .
H16B H 0.3634 0.2304 -0.0208 0.053 Uiso 1 calc . . GR .
H16C H 0.2960 0.2166 0.0813 0.053 Uiso 1 calc . . GR .
C17 C 0.2404(3) 0.7055(2) 0.56600(18) 0.0316(5) Uani 1 d . . . .
C18 C 0.4484(3) 0.9826(2) 0.25305(19) 0.0277(5) Uani 1 d . . . .
C19 C 0.4086(3) 1.0741(3) 0.2119(2) 0.0371(6) Uani 1 d . . . .
H19A H 0.3407 1.0267 0.1507 0.056 Uiso 1 calc . . GR .
H19B H 0.4964 1.1268 0.1943 0.056 Uiso 1 calc . . GR .
H19C H 0.3618 1.1306 0.2627 0.056 Uiso 1 calc . . GR .
S2 S 0.76988(6) 0.17854(6) 0.07466(4) 0.02570(13) Uani 1 d . . . U
F4 F 1.0359(4) 0.3216(3) 0.1288(4) 0.0544(10) Uani 0.761(6) d A 1 . .
F5 F 0.9598(2) 0.2067(3) 0.22248(16) 0.0476(9) Uani 0.761(6) d A 1 . .
F6 F 1.0187(6) 0.1195(4) 0.0754(2) 0.0473(8) Uani 0.761(6) d A 1 . .
F4A F 1.0458(14) 0.3142(14) 0.0799(10) 0.066(3) Uani 0.239(6) d A 2 . U
F5A F 0.9803(9) 0.3251(13) 0.2230(6) 0.074(4) Uani 0.239(6) d A 2 . U
F6A F 1.020(2) 0.1437(18) 0.1247(18) 0.109(7) Uani 0.239(6) d A 2 . U
O4 O 0.7155(3) 0.2771(3) 0.1431(3) 0.0419(8) Uani 0.761(6) d A 1 . .
O5 O 0.7006(4) 0.0488(3) 0.0763(3) 0.0368(7) Uani 0.761(6) d A 1 . .
O6 O 0.7858(5) 0.1840(4) -0.0254(3) 0.0411(10) Uani 0.761(6) d A 1 . .
O4A O 0.7387(15) 0.3075(12) 0.0896(13) 0.069(4) Uani 0.239(6) d A 2 . U
O5A O 0.7024(12) 0.116(2) 0.1328(16) 0.100(7) Uani 0.239(6) d A 2 . U
O6A O 0.7862(18) 0.1228(18) -0.0284(12) 0.077(6) Uani 0.239(6) d A 2 . U
C20 C 0.9564(3) 0.2142(3) 0.1284(2) 0.0383(6) Uani 1 d A . . U
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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 15 -12 0.1122
-12 1 10 0.0667
7 5 10 0.2093
11 -12 2 0.1164
-1 -11 -7 0.3876
-13 3 4 0.1007
11 0 -11 0.0802
-1 -14 13 0.1428
-5 11 -17 0.1673
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 N1 101.26(6) . . ?
N2 Fe1 O1 84.92(7) . . ?
N2 Fe1 N1 76.57(7) . . ?
N4 Fe1 O1 173.23(7) . . ?
N4 Fe1 N1 78.42(7) . . ?
N4 Fe1 N2 88.45(7) . . ?
N4 Fe1 N6 91.69(7) . . ?
N4 Fe1 N7 93.42(7) . . ?
N6 Fe1 O1 94.82(6) . . ?
N6 Fe1 N1 76.80(6) . . ?
N6 Fe1 N2 152.78(7) . . ?
N7 Fe1 O1 87.64(7) . . ?
N7 Fe1 N1 169.38(7) . . ?
N7 Fe1 N2 110.32(8) . . ?
N7 Fe1 N6 96.85(8) . . ?
O1 S1 C17 102.21(11) . . ?
O2 S1 O1 114.32(10) . . ?
O2 S1 C17 103.40(10) . . ?
O3 S1 O1 113.73(11) . . ?
O3 S1 O2 117.18(11) . . ?
O3 S1 C17 103.41(12) . . ?
S1 O1 Fe1 143.11(10) . . ?
C1 N1 Fe1 103.38(12) . . ?
C1 N1 C7 111.40(17) . . ?
C1 N1 C12 112.93(17) . . ?
C7 N1 Fe1 110.20(12) . . ?
C12 N1 Fe1 107.08(12) . . ?
C12 N1 C7 111.46(17) . . ?
C2 N2 Fe1 114.68(15) . . ?
C6 N2 Fe1 126.24(16) . . ?
C6 N2 C2 117.2(2) . . ?
C8 N3 C9 107.36(18) . . ?
C8 N3 C11 126.9(2) . . ?
C9 N3 C11 125.7(2) . . ?
C8 N4 Fe1 115.43(14) . . ?
C8 N4 C10 106.29(18) . . ?
C10 N4 Fe1 138.06(15) . . ?
C13 N5 C14 106.97(19) . . ?
C13 N5 C16 128.2(2) . . ?
C14 N5 C16 124.9(2) . . ?
C13 N6 Fe1 114.91(14) . . ?
C13 N6 C15 107.02(18) . . ?
C15 N6 Fe1 137.42(15) . . ?
C18 N7 Fe1 170.3(2) . . ?
N1 C1 C2 109.28(18) . . ?
N2 C2 C1 116.34(19) . . ?
N2 C2 C3 122.2(2) . . ?
C3 C2 C1 121.4(2) . . ?
C4 C3 C2 119.2(3) . . ?
C5 C4 C3 118.9(3) . . ?
C4 C5 C6 120.7(2) . . ?
N2 C6 C5 121.6(2) . . ?
N1 C7 C8 111.22(17) . . ?
N3 C8 C7 124.71(19) . . ?
N4 C8 N3 110.81(19) . . ?
N4 C8 C7 124.48(19) . . ?
C10 C9 N3 106.3(2) . . ?
C9 C10 N4 109.2(2) . . ?
N1 C12 C13 108.01(17) . . ?
N5 C13 C12 126.9(2) . . ?
N6 C13 N5 111.24(19) . . ?
N6 C13 C12 121.77(19) . . ?
C15 C14 N5 105.7(2) . . ?
N6 C15 C14 109.1(2) . . ?
F1 C17 S1 110.51(17) . . ?
F2 C17 S1 110.69(18) . . ?
F2 C17 F1 107.7(2) . . ?
F2 C17 F3 108.3(2) . . ?
F3 C17 S1 112.10(16) . . ?
F3 C17 F1 107.4(2) . . ?
N7 C18 C19 179.7(3) . . ?
O4 S2 O5 113.57(19) . . ?
O4 S2 O6 116.4(2) . . ?
O4 S2 O4A 36.6(6) . . ?
O4 S2 C20 103.07(16) . . ?
O5 S2 O4A 141.3(6) . . ?
O5 S2 C20 104.92(17) . . ?
O6 S2 O5 113.2(2) . . ?
O6 S2 O4A 80.6(7) . . ?
O6 S2 C20 103.8(2) . . ?
O4A S2 C20 106.2(5) . . ?
O5A S2 O4 79.7(11) . . ?
O5A S2 O5 37.2(11) . . ?
O5A S2 O6 147.5(10) . . ?
O5A S2 O4A 114.7(11) . . ?
O5A S2 O6A 125.3(12) . . ?
O5A S2 C20 99.1(6) . . ?
O6A S2 O4 142.3(9) . . ?
O6A S2 O5 88.2(8) . . ?
O6A S2 O6 27.8(9) . . ?
O6A S2 O4A 108.0(10) . . ?
O6A S2 C20 100.1(7) . . ?
F4 C20 S2 114.0(3) . . ?
F4 C20 F5 110.1(3) . . ?
F4 C20 F6 108.3(4) . . ?
F4 C20 F4A 24.2(5) . . ?
F4 C20 F5A 61.7(5) . . ?
F5 C20 S2 111.11(19) . . ?
F5 C20 F6 103.1(3) . . ?
F5 C20 F4A 133.2(5) . . ?
F5 C20 F5A 54.9(5) . . ?
F6 C20 S2 109.6(3) . . ?
F6 C20 F4A 92.8(6) . . ?
F6 C20 F5A 141.2(4) . . ?
F4A C20 S2 104.1(6) . . ?
F5A C20 S2 108.4(3) . . ?
F5A C20 F4A 85.5(6) . . ?
F6A C20 S2 126.6(11) . . ?
F6A C20 F4 112.0(11) . . ?
F6A C20 F5 75.6(13) . . ?
F6A C20 F6 28.3(13) . . ?
F6A C20 F4A 106.9(13) . . ?
F6A C20 F5A 116.3(12) . . ?
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 2.1968(15) . ?
Fe1 N1 2.3136(17) . ?
Fe1 N2 2.1665(19) . ?
Fe1 N4 2.1163(18) . ?
Fe1 N6 2.1244(18) . ?
Fe1 N7 2.117(2) . ?
S1 O1 1.4539(16) . ?
S1 O2 1.4387(17) . ?
S1 O3 1.4302(17) . ?
S1 C17 1.818(2) . ?
F1 C17 1.340(3) . ?
F2 C17 1.326(3) . ?
F3 C17 1.334(3) . ?
N1 C1 1.476(3) . ?
N1 C7 1.491(3) . ?
N1 C12 1.482(3) . ?
N2 C2 1.346(3) . ?
N2 C6 1.342(3) . ?
N3 C8 1.346(3) . ?
N3 C9 1.386(3) . ?
N3 C11 1.459(3) . ?
N4 C8 1.324(3) . ?
N4 C10 1.385(3) . ?
N5 C13 1.357(3) . ?
N5 C14 1.404(3) . ?
N5 C16 1.452(3) . ?
N6 C13 1.328(3) . ?
N6 C15 1.378(3) . ?
N7 C18 1.136(3) . ?
C1 C2 1.506(3) . ?
C2 C3 1.380(3) . ?
C3 C4 1.351(4) . ?
C4 C5 1.344(4) . ?
C5 C6 1.367(4) . ?
C7 C8 1.496(3) . ?
C9 C10 1.353(3) . ?
C12 C13 1.498(3) . ?
C14 C15 1.385(4) . ?
C18 C19 1.453(3) . ?
S2 O4 1.422(3) . ?
S2 O5 1.458(3) . ?
S2 O6 1.423(4) . ?
S2 O4A 1.505(11) . ?
S2 O5A 1.313(11) . ?
S2 O6A 1.399(15) . ?
S2 C20 1.817(3) . ?
F4 C20 1.259(4) . ?
F5 C20 1.341(3) . ?
F6 C20 1.360(5) . ?
F4A C20 1.574(13) . ?
F5A C20 1.467(10) . ?
F6A C20 1.099(16) . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0000 15.0000 -12.0000 -0.5972 -0.6376 0.5248
-12.0000 1.0000 10.0000 0.9652 -0.3337 0.1149
7.0000 5.0000 10.0000 -0.1498 0.4801 0.8510
11.0000 -12.0000 2.0000 -0.3714 0.8362 -0.4112
-1.0000 -11.0000 -7.0000 -0.0011 0.0133 -0.9727
-13.0000 3.0000 4.0000 0.8034 -0.5795 0.0028
11.0000 -0.0000 -11.0000 -0.9557 0.2386 -0.1124
-1.0000 -14.0000 13.0000 0.6694 0.5940 -0.4511
-5.0000 11.0000 -17.0000 -0.4168 -0.9159 -0.0340
