#------------------------------------------------------------------------------
#$Date: 2024-10-06 11:07:57 +0300 (Sun, 06 Oct 2024) $
#$Revision: 295265 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/68/7716825.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_7716825
loop_
_publ_author_name
'Keszei, Soma'
'Wang, Yiqing'
'Zhou, Haotian'
'Ollár, Tamás'
'Kováts, Éva'
'Frey, Krisztina'
'Tapasztó, Levente'
'Shen, Shaohua'
'Pap, József Sándor'
_publ_section_title
;
 Hydrogen evolution driven by heteroatoms of bidentate N-heterocyclic
 ligands in iron(II) complexes.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14817
_journal_page_last               14829
_journal_paper_doi               10.1039/d4dt02081b
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C26 H16 F6 Fe N4 O6 S4'
_chemical_formula_sum            'C26 H16 F6 Fe N4 O6 S4'
_chemical_formula_weight         778.52
_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     dual
_audit_creation_date             2023-08-11
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-08-15 deposited with the CCDC.	2024-08-06 downloaded from the CCDC.
;
_cell_angle_alpha                108.810(2)
_cell_angle_beta                 99.028(3)
_cell_angle_gamma                100.433(2)
_cell_formula_units_Z            4
_cell_length_a                   8.3143(3)
_cell_length_b                   18.4365(5)
_cell_length_c                   21.3177(7)
_cell_measurement_reflns_used    12037
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      75.7790
_cell_measurement_theta_min      3.9900
_cell_volume                     2959.58(18)
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5908
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -69.00  32.00   1.00   10.00    --  -40.87  57.00-120.00  101
  2  ω    -87.00  -6.00   1.00   10.00    --  -40.87 125.00 -90.00   81
  3  ω   -115.00 -16.00   1.00   10.00    --  -40.87 -38.00  90.00   99
  4  ω   -115.00 -16.00   1.00   10.00    --  -40.87 -38.00   0.00   99
  5  ω     27.00  97.00   1.00   10.00    --   40.87-125.00-180.00   70
  6  ω     61.00 146.00   1.00   25.00    --  112.00 178.00 -90.00   85
  7  ω     36.00 109.00   1.00   25.00    --  112.00-111.00-180.00   73
  8  ω     36.00 109.00   1.00   25.00    --  112.00-111.00  30.00   73
  9  ω    104.00 178.00   1.00   25.00    --  112.00 111.00  90.00   74
 10  ω     36.00 140.00   1.00   25.00    --  112.00 -30.00 -30.00  104
 11  ω    103.00 178.00   1.00   25.00    --  112.00  77.00  30.00   75
 12  ω    104.00 178.00   1.00   25.00    --  112.00 111.00  60.00   74
 13  ω     36.00 109.00   1.00   25.00    --  112.00-111.00 -60.00   73
 14  ω    103.00 178.00   1.00   25.00    --  112.00  77.00   0.00   75
 15  ω     36.00 109.00   1.00   25.00    --  112.00-111.00 150.00   73
 16  ω     40.00 141.00   1.00   25.00    --  112.00 -61.00   0.00  101
 17  ω     36.00 109.00   1.00   25.00    --  112.00-111.00-120.00   73
 18  ω     36.00 109.00   1.00   25.00    --  112.00-111.00  60.00   73
 19  ω     86.00 178.00   1.00   25.00    --  112.00  45.00 150.00   92
 20  ω   -114.00 -13.00   1.00   10.00    --  -40.87 -57.00-120.00  101
 21  ω   -114.00 -13.00   1.00   10.00    --  -40.87 -57.00 -30.00  101
 22  ω   -115.00 -16.00   1.00   10.00    --  -40.87 -38.00 -90.00   99
 23  ω     13.00 114.00   1.00   10.00    --   40.87  57.00-150.00  101
 24  ω     13.00 114.00   1.00   10.00    --   40.87  57.00 150.00  101
 25  ω    -21.00  73.00   1.00   10.00    --   40.87 -77.00  60.00   94
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1043136000
_diffrn_orient_matrix_UB_12      0.0131067000
_diffrn_orient_matrix_UB_13      0.0545354000
_diffrn_orient_matrix_UB_21      -0.1432648000
_diffrn_orient_matrix_UB_22      -0.0706217000
_diffrn_orient_matrix_UB_23      -0.0488572000
_diffrn_orient_matrix_UB_31      0.0780796000
_diffrn_orient_matrix_UB_32      -0.0560640000
_diffrn_orient_matrix_UB_33      0.0282250000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_av_unetI/netI     0.0520
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            36054
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.536
_diffrn_reflns_theta_min         4.020
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    7.532
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69852
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.747
_exptl_crystal_description       plate
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.959
_refine_diff_density_min         -0.851
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     896
_refine_ls_number_reflns         12140
_refine_ls_number_restraints     53
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0862
_refine_ls_R_factor_gt           0.0629
_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)+(0.0857P)²+4.7802P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1557
_refine_ls_wR_factor_ref         0.1734
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9138
_reflns_number_total             12140
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt02081b2.cif
_cod_data_source_block           exp_1172_autored
_cod_depositor_comments          'Adding full bibliography for 7716825.cif.'
_cod_original_cell_volume        2959.58(17)
_cod_database_code               7716825
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'Fe S4 N4 O6 F6 C26'
_chemical_oxdiff_usercomment     'SOM267 #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.
;
_reflns_odcompleteness_completeness 99.02
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C7A) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C7) \\sim Ueq, Uanis(C7A) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(Fe2) = Uanis(Fe2A)
Uanis(S1) = Uanis(S1A)
Uanis(N1) = Uanis(N1A)
Uanis(N2) = Uanis(N2A)
Uanis(C8) = Uanis(C8A)
Uanis(C9) = Uanis(C9A)
Uanis(C10) = Uanis(C10A)
Uanis(C11) = Uanis(C11A)
Uanis(C12) = Uanis(C12A)
Uanis(C1) = Uanis(C1A)
Uanis(C2) = Uanis(C2A)
Uanis(C3) = Uanis(C3A)
Uanis(C4) = Uanis(C4A)
Uanis(C5) = Uanis(C5A)
Uanis(C6) = Uanis(C6A)
Uanis(C7) = Uanis(C7A)
3. Same fragment restrains
{S1, N1, C1, C2, C3, C4, C5, C6, C7, N2, C8, C9, C10, C11, C12} sigma for 1-2:
0.02, 1-3: 0.04
as in
{S1A, N1A, C1A, C2A, C3A, C4A, C5A, C6A, C7A, N2A, C8A, C9A, C10A, C11A, C12A}
4. Others
 Sof(Fe2A)=Sof(S1A)=Sof(N1A)=Sof(C1A)=Sof(C2A)=Sof(C3A)=Sof(H3A)=Sof(C4A)=
 Sof(H4A)=Sof(C5A)=Sof(H5A)=Sof(C6A)=Sof(H6A)=Sof(C7A)=Sof(N2A)=Sof(C8A)=
 Sof(C9A)=Sof(H9A)=Sof(C10A)=Sof(H10A)=Sof(C11A)=Sof(H11A)=Sof(C12A)=Sof(H12A)=
 1-FVAR(1)
 Sof(Fe2)=Sof(S1)=Sof(N1)=Sof(C1)=Sof(C2)=Sof(C3)=Sof(H3)=Sof(C4)=Sof(H4)=
 Sof(C5)=Sof(H5)=Sof(C6)=Sof(H6)=Sof(C7)=Sof(N2)=Sof(C8)=Sof(C9)=Sof(H9)=
 Sof(C10)=Sof(H10)=Sof(C11)=Sof(H11)=Sof(C12)=Sof(H12)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C01H(H01H), C01I(H01I), C01K(H01K), C01L(H01L), C01N(H01N), C01O(H01O),
 C01P(H01P), C01R(H01R), C01S(H01S), C01V(H01V), C01Y(H01Y), C02A(H02A),
 C02D(H02D), C022(H022), C023(H023), C024(H024), C01U(H01U), C01W(H01W),
 C02B(H02B), C02G(H02G), C02I(H02I), C02J(H02J), C3(H3), C4(H4), C5(H5), C6(H6),
  C9(H9), C10(H10), C11(H11), C12(H12), C3A(H3A), C4A(H4A), C5A(H5A), C6A(H6A),
 C9A(H9A), C10A(H10A), C11A(H11A), C12A(H12A), C021(H021), C027(H027)
;
_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 1.343
_oxdiff_exptl_absorpt_empirical_full_min 0.702
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
Fe01 Fe 0.43537(9) 0.41514(4) 0.74886(3) 0.02848(16) Uani 1 1 d . . . . .
S5 S 0.13299(14) 0.38596(6) 0.53911(5) 0.0324(2) Uani 1 1 d . . . . .
S6 S 0.50336(15) 0.39097(6) 0.95806(5) 0.0363(2) Uani 1 1 d . . . . .
S7 S 0.69207(14) 0.38488(7) 0.63859(5) 0.0351(2) Uani 1 1 d . . . . .
S8 S 0.62174(14) 0.58045(6) 0.87610(5) 0.0303(2) Uani 1 1 d . . . . .
F00B F 0.7212(4) 0.70623(16) 0.84606(16) 0.0485(7) Uani 1 1 d . . . . .
F00C F 0.8554(4) 0.28336(17) 0.66217(15) 0.0463(7) Uani 1 1 d . . . . .
F00D F 0.7675(4) 0.26305(19) 0.55557(15) 0.0529(8) Uani 1 1 d . . . . .
F00H F 0.5931(4) 0.23235(17) 0.61364(17) 0.0564(8) Uani 1 1 d . . . . .
F00J F 0.8161(5) 0.71823(18) 0.94958(16) 0.0679(10) Uani 1 1 d . . . . .
F00M F 0.9193(4) 0.65254(19) 0.86956(19) 0.0587(9) Uani 1 1 d . . . . .
O00E O 0.5972(4) 0.53153(17) 0.80413(15) 0.0319(6) Uani 1 1 d . . . . .
O00F O 0.6445(4) 0.39524(18) 0.70334(15) 0.0344(7) Uani 1 1 d . . . . .
O00G O 0.7061(4) 0.55012(18) 0.92271(15) 0.0366(7) Uani 1 1 d . . . . .
O00L O 0.4800(4) 0.61002(18) 0.89219(16) 0.0385(7) Uani 1 1 d . . . . .
O00R O 0.5589(4) 0.3780(2) 0.58359(16) 0.0460(8) Uani 1 1 d . . . . .
O00S O 0.8536(4) 0.4340(2) 0.64515(18) 0.0439(8) Uani 1 1 d . . . . .
N00V N 0.2946(5) 0.4382(2) 0.66527(17) 0.0296(7) Uani 1 1 d . . . . .
N00W N 0.5028(5) 0.3728(2) 0.83220(18) 0.0318(8) Uani 1 1 d . . . . .
N00X N 0.2907(5) 0.2976(2) 0.67874(18) 0.0303(7) Uani 1 1 d . . . . .
N00Y N 0.2447(5) 0.4376(2) 0.80801(18) 0.0318(8) Uani 1 1 d . . . . .
C01A C 0.4242(6) 0.3982(2) 0.8806(2) 0.0317(9) Uani 1 1 d . . . . .
C01B C 0.2791(6) 0.4305(2) 0.8692(2) 0.0319(9) Uani 1 1 d . . . . .
C01C C 0.2087(5) 0.4882(3) 0.5812(2) 0.0316(9) Uani 1 1 d . . . . .
C01D C 0.2887(5) 0.5043(3) 0.6483(2) 0.0318(9) Uani 1 1 d . . . . .
C01G C 0.6542(6) 0.3483(3) 0.9227(2) 0.0376(10) Uani 1 1 d . . . . .
C01H C 0.2013(6) 0.1560(3) 0.6393(2) 0.0373(10) Uani 1 1 d . . . . .
H01H H 0.200809 0.108690 0.648136 0.045 Uiso 1 1 calc R U . . .
C01I C 0.1955(6) 0.5479(3) 0.5549(2) 0.0357(10) Uani 1 1 d . . . . .
H01I H 0.145837 0.535882 0.508344 0.043 Uiso 1 1 calc R U . . .
C01K C 0.1164(6) 0.1543(3) 0.5768(2) 0.0388(10) Uani 1 1 d . . . . .
H01K H 0.057926 0.105329 0.541729 0.047 Uiso 1 1 calc R U . . .
C01L C 0.2864(6) 0.2291(3) 0.6880(2) 0.0348(9) Uani 1 1 d . . . . .
H01L H 0.345245 0.230624 0.730520 0.042 Uiso 1 1 calc R U . . .
C01M C 0.7790(6) 0.6689(3) 0.8853(3) 0.0406(11) Uani 1 1 d . . . . .
C01N C 0.0061(6) 0.4847(3) 0.8359(2) 0.0400(11) Uani 1 1 d . . . . .
H01N H -0.089657 0.502268 0.822571 0.048 Uiso 1 1 calc R U . . .
C01O C 0.3333(6) 0.6420(3) 0.6681(3) 0.0379(10) Uani 1 1 d . . . . .
H01O H 0.372697 0.695673 0.697952 0.045 Uiso 1 1 calc R U . . .
C01P C 0.1825(6) 0.4511(3) 0.9166(2) 0.0386(10) Uani 1 1 d . . . . .
H01P H 0.210276 0.446019 0.959690 0.046 Uiso 1 1 calc R U . . .
C01R C 0.1108(6) 0.4639(3) 0.7920(2) 0.0338(9) Uani 1 1 d . . . . .
H01R H 0.085979 0.468692 0.748628 0.041 Uiso 1 1 calc R U . . .
C01S C 0.1182(5) 0.2254(3) 0.5662(2) 0.0313(9) Uani 1 1 d . . . . .
H01S H 0.060478 0.225947 0.524206 0.038 Uiso 1 1 calc R U . . .
C01V C 0.7344(6) 0.3056(3) 0.8142(3) 0.0414(11) Uani 1 1 d . . . . .
H01V H 0.722174 0.301501 0.768057 0.050 Uiso 1 1 calc R U . . .
C01X C 0.7289(6) 0.2856(3) 0.6160(2) 0.0420(11) Uani 1 1 d . . . . .
C01Y C 0.3521(6) 0.5837(3) 0.6932(2) 0.0349(9) Uani 1 1 d . . . . .
H01Y H 0.406132 0.596146 0.739436 0.042 Uiso 1 1 calc R U . . .
C02A C 0.8750(7) 0.2836(3) 0.9126(3) 0.0517(14) Uani 1 1 d . . . . .
H02A H 0.959655 0.263408 0.931722 0.062 Uiso 1 1 calc R U . . .
C02D C 0.8525(7) 0.2755(3) 0.8441(3) 0.0494(13) Uani 1 1 d . . . . .
H02D H 0.920021 0.248598 0.817412 0.059 Uiso 1 1 calc R U . . .
C016 C 0.2168(5) 0.3736(2) 0.6134(2) 0.0283(8) Uani 1 1 d . . . . .
C017 C 0.2069(5) 0.2951(2) 0.6187(2) 0.0311(9) Uani 1 1 d . . . . .
C018 C 0.6319(6) 0.3429(2) 0.8550(2) 0.0349(10) Uani 1 1 d . . . . .
C022 C 0.7769(7) 0.3203(3) 0.9532(3) 0.0469(12) Uani 1 1 d . . . . .
H022 H 0.792828 0.326081 0.999846 0.056 Uiso 1 1 calc R U . . .
C023 C 0.0440(6) 0.4792(3) 0.8993(3) 0.0446(11) Uani 1 1 d . . . . .
H023 H -0.023696 0.494484 0.930866 0.054 Uiso 1 1 calc R U . . .
C024 C 0.2577(6) 0.6251(3) 0.5998(3) 0.0393(10) Uani 1 1 d . . . . .
H024 H 0.249122 0.667234 0.584056 0.047 Uiso 1 1 calc R U . . .
Fe2 Fe 0.93423(13) 0.87916(6) 0.75411(5) 0.0314(2) Uani 0.839(2) 1 d . . P A 1
Fe2A Fe 0.9390(8) 0.9080(3) 0.7511(3) 0.0314(2) Uani 0.161(2) 1 d . . P A 2
S2 S 1.01516(17) 0.89262(7) 0.97309(6) 0.0428(3) Uani 1 1 d . . . . .
S3 S 1.11093(16) 1.06601(7) 0.86161(6) 0.0369(2) Uani 1 1 d . . . . .
S4 S 1.19565(14) 0.83972(6) 0.64561(5) 0.0327(2) Uani 1 1 d . . . . .
F00I F 1.1053(4) 0.9574(2) 0.6186(2) 0.0653(10) Uani 1 1 d . . . . .
F00N F 1.3640(4) 0.98503(18) 0.6711(2) 0.0660(10) Uani 1 1 d . . . . .
F00T F 1.2840(4) 0.9117(2) 0.56464(19) 0.0653(9) Uani 1 1 d . . . . .
F010 F 1.1705(5) 1.1660(2) 0.7996(2) 0.0764(11) Uani 1 1 d . . . . .
F011 F 1.3897(5) 1.1308(2) 0.8359(2) 0.0784(12) Uani 1 1 d . . . . .
F013 F 1.2884(6) 1.2109(2) 0.9067(2) 0.0881(13) Uani 1 1 d . . . . .
O6 O 1.0605(4) 0.78705(18) 0.59027(15) 0.0385(7) Uani 1 1 d . . . . .
O5 O 1.3538(4) 0.81842(19) 0.65112(17) 0.0387(7) Uani 1 1 d . . . . .
O1 O 1.0812(4) 1.00319(19) 0.79527(16) 0.0416(8) Uani 1 1 d . . . . .
O4 O 1.1488(4) 0.8679(2) 0.71081(16) 0.0410(7) Uani 1 1 d . . . . .
O2 O 1.2120(5) 1.0523(2) 0.91595(17) 0.0461(8) Uani 1 1 d . . . . .
O3 O 0.9675(5) 1.0954(2) 0.87510(19) 0.0487(9) Uani 1 1 d . . . . .
N012 N 1.0129(5) 0.8601(2) 0.8456(2) 0.0401(9) Uani 1 1 d . . . . .
N014 N 0.7444(5) 0.9142(2) 0.8124(2) 0.0419(9) Uani 1 1 d . . . . .
C01F C 0.9341(6) 0.8890(2) 0.8925(2) 0.0362(10) Uani 1 1 d . . . . .
C01J C 0.7828(6) 0.9175(3) 0.8761(2) 0.0423(11) Uani 1 1 d . . . . .
C01T C 1.1455(7) 0.8356(3) 0.8722(3) 0.0442(12) Uani 1 1 d . . . . .
C01U C 0.5084(6) 0.9671(3) 0.8365(2) 0.0433(11) Uani 1 1 d . . . . .
H01U H 0.413857 0.983879 0.820456 0.052 Uiso 1 1 calc R U . . .
C01W C 0.6897(6) 0.9440(3) 0.9232(2) 0.0422(11) Uani 1 1 d . . . . .
H01W H 0.719790 0.944137 0.968134 0.051 Uiso 1 1 calc R U . . .
C02B C 1.3731(8) 0.7728(3) 0.8693(3) 0.0527(14) Uani 1 1 d . . . . .
H02B H 1.444226 0.745363 0.845389 0.063 Uiso 1 1 calc R U . . .
C02F C 1.2485(8) 1.1474(3) 0.8505(3) 0.0558(14) Uani 1 1 d . . . . .
C02G C 0.5486(7) 0.9710(3) 0.9030(3) 0.0491(13) Uani 1 1 d . . . . .
H02G H 0.483586 0.991312 0.934296 0.059 Uiso 1 1 calc R U . . .
C02I C 1.2968(8) 0.8273(3) 0.9769(3) 0.0531(14) Uani 1 1 d . . . . .
H02I H 1.315391 0.839031 1.024607 0.064 Uiso 1 1 calc R U . . .
C02J C 1.3937(9) 0.7881(3) 0.9384(3) 0.0593(15) Uani 1 1 d . . . . .
H02J H 1.479240 0.770586 0.960263 0.071 Uiso 1 1 calc R U . . .
S1 S 0.62189(18) 0.81027(9) 0.53892(7) 0.0397(3) Uani 0.839(2) 1 d D . P A 1
N1 N 0.7779(5) 0.8811(3) 0.6645(2) 0.0316(9) Uani 0.839(2) 1 d D . P A 1
C1 C 0.7569(7) 0.9405(3) 0.6396(3) 0.0360(12) Uani 0.839(2) 1 d D . P A 1
C2 C 0.6770(15) 0.9128(5) 0.5705(4) 0.0403(16) Uani 0.839(2) 1 d D . P A 1
C3 C 0.6551(9) 0.9648(4) 0.5371(3) 0.0482(15) Uani 0.839(2) 1 d D . P A 1
H3 H 0.606179 0.945889 0.489623 0.058 Uiso 0.839(2) 1 calc R U P A 1
C4 C 0.7064(9) 1.0447(4) 0.5748(4) 0.0525(16) Uani 0.839(2) 1 d D . P A 1
H4 H 0.691818 1.081189 0.552824 0.063 Uiso 0.839(2) 1 calc R U P A 1
C5 C 0.7791(12) 1.0732(4) 0.6444(4) 0.0468(18) Uani 0.839(2) 1 d D . P A 1
H5 H 0.810469 1.128507 0.669404 0.056 Uiso 0.839(2) 1 calc R U P A 1
C6 C 0.8056(13) 1.0215(4) 0.6771(5) 0.0438(19) Uani 0.839(2) 1 d D . P A 1
H6 H 0.856355 1.040825 0.724388 0.053 Uiso 0.839(2) 1 calc R U P A 1
C7 C 0.7143(11) 0.8110(4) 0.6178(3) 0.0320(11) Uani 0.839(2) 1 d D U P A 1
N2 N 0.8176(6) 0.7540(3) 0.6943(2) 0.0356(10) Uani 0.839(2) 1 d D . P A 1
C8 C 0.7257(7) 0.7396(3) 0.6322(3) 0.0335(11) Uani 0.839(2) 1 d D . P A 1
C9 C 0.6532(15) 0.6637(4) 0.5850(4) 0.0402(15) Uani 0.839(2) 1 d D . P A 1
H9 H 0.586513 0.655515 0.541685 0.048 Uiso 0.839(2) 1 calc R U P A 1
C10 C 0.6806(8) 0.6001(4) 0.6027(3) 0.0452(14) Uani 0.839(2) 1 d D . P A 1
H10 H 0.633700 0.547557 0.571356 0.054 Uiso 0.839(2) 1 calc R U P A 1
C11 C 0.7761(18) 0.6138(4) 0.6660(5) 0.045(2) Uani 0.839(2) 1 d D . P A 1
H11 H 0.797676 0.571157 0.678974 0.054 Uiso 0.839(2) 1 calc R U P A 1
C12 C 0.8410(11) 0.6923(4) 0.7109(3) 0.0395(16) Uani 0.839(2) 1 d D . P A 1
H12 H 0.904463 0.702008 0.755190 0.047 Uiso 0.839(2) 1 calc R U P A 1
S1A S 0.6072(9) 0.7387(4) 0.5455(3) 0.0397(3) Uani 0.161(2) 1 d D . P A 2
N1A N 0.783(3) 0.8045(10) 0.6676(9) 0.0316(9) Uani 0.161(2) 1 d D . P A 2
C1A C 0.759(4) 0.7236(12) 0.6537(13) 0.0360(12) Uani 0.161(2) 1 d D . P A 2
C2A C 0.650(8) 0.6777(13) 0.5898(18) 0.0403(16) Uani 0.161(2) 1 d D . P A 2
C3A C 0.629(4) 0.5960(13) 0.5622(14) 0.0482(15) Uani 0.161(2) 1 d D . P A 2
H3A H 0.573701 0.566074 0.516054 0.058 Uiso 0.161(2) 1 calc R U P A 2
C4A C 0.694(4) 0.5609(17) 0.6051(16) 0.0525(16) Uani 0.161(2) 1 d D . P A 2
H4A H 0.666390 0.504779 0.590181 0.063 Uiso 0.161(2) 1 calc R U P A 2
C5A C 0.797(11) 0.6046(19) 0.670(3) 0.0468(18) Uani 0.161(2) 1 d D . P A 2
H5A H 0.837804 0.578211 0.698153 0.056 Uiso 0.161(2) 1 calc R U P A 2
C6A C 0.840(6) 0.6861(18) 0.6925(18) 0.0438(19) Uani 0.161(2) 1 d D . P A 2
H6A H 0.922557 0.716284 0.733497 0.053 Uiso 0.161(2) 1 calc R U P A 2
C7A C 0.707(6) 0.8217(11) 0.6174(12) 0.0320(11) Uani 0.161(2) 1 d D U P A 2
N2A N 0.827(3) 0.9549(10) 0.6776(10) 0.0356(10) Uani 0.161(2) 1 d D . P A 2
C8A C 0.733(4) 0.9023(11) 0.6179(11) 0.0335(11) Uani 0.161(2) 1 d D . P A 2
C9A C 0.680(9) 0.9200(18) 0.5612(17) 0.0402(15) Uani 0.161(2) 1 d D . P A 2
H9A H 0.623286 0.879172 0.518828 0.048 Uiso 0.161(2) 1 calc R U P A 2
C10A C 0.709(4) 0.9986(16) 0.5674(14) 0.0452(14) Uani 0.161(2) 1 d D . P A 2
H10A H 0.678328 1.013879 0.529595 0.054 Uiso 0.161(2) 1 calc R U P A 2
C11A C 0.787(8) 1.0534(17) 0.6313(17) 0.045(2) Uani 0.161(2) 1 d D . P A 2
H11A H 0.805471 1.108047 0.638173 0.054 Uiso 0.161(2) 1 calc R U P A 2
C12A C 0.838(9) 1.0308(15) 0.686(2) 0.0395(16) Uani 0.161(2) 1 d D . P A 2
H12A H 0.882266 1.070085 0.730650 0.047 Uiso 0.161(2) 1 calc R U P A 2
C020 C 1.1706(7) 0.8485(3) 0.9419(3) 0.0439(11) Uani 1 1 d . . . . .
C021 C 0.6098(6) 0.9378(3) 0.7938(3) 0.0437(11) Uani 1 1 d . . . . .
H021 H 0.580532 0.934507 0.747830 0.052 Uiso 1 1 calc R U . . .
C025 C 1.2392(7) 0.9285(3) 0.6249(3) 0.0470(12) Uani 1 1 d . . . . .
C027 C 1.2514(7) 0.7965(3) 0.8344(3) 0.0477(12) Uani 1 1 d . . . . .
H027 H 1.238838 0.787083 0.787139 0.057 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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
O00E Fe01 O00F 83.59(12) . . ?
O00E Fe01 N00V 99.17(12) . . ?
O00E Fe01 N00W 93.24(12) . . ?
O00E Fe01 N00X 170.44(13) . . ?
O00E Fe01 N00Y 93.00(13) . . ?
O00F Fe01 N00V 95.42(12) . . ?
O00F Fe01 N00W 97.46(13) . . ?
O00F Fe01 N00X 88.48(13) . . ?
O00F Fe01 N00Y 172.37(13) . . ?
N00V Fe01 N00W 163.02(15) . . ?
N00V Fe01 N00X 76.22(13) . . ?
N00V Fe01 N00Y 91.85(13) . . ?
N00X Fe01 N00W 93.08(13) . . ?
N00X Fe01 N00Y 95.50(14) . . ?
N00Y Fe01 N00W 75.86(14) . . ?
C016 S5 C01C 88.7(2) . . ?
C01A S6 C01G 89.0(2) . . ?
O00F S7 C01X 101.4(2) . . ?
O00R S7 O00F 114.84(19) . . ?
O00R S7 C01X 104.1(2) . . ?
O00S S7 O00F 113.7(2) . . ?
O00S S7 O00R 117.0(2) . . ?
O00S S7 C01X 103.2(2) . . ?
O00E S8 C01M 102.5(2) . . ?
O00G S8 O00E 113.92(18) . . ?
O00G S8 C01M 102.9(2) . . ?
O00L S8 O00E 114.00(19) . . ?
O00L S8 O00G 117.4(2) . . ?
O00L S8 C01M 103.6(2) . . ?
S8 O00E Fe01 128.22(18) . . ?
S7 O00F Fe01 139.80(19) . . ?
C01D N00V Fe01 135.6(3) . . ?
C016 N00V Fe01 112.8(3) . . ?
C016 N00V C01D 110.6(4) . . ?
C01A N00W Fe01 111.3(3) . . ?
C01A N00W C018 110.3(4) . . ?
C018 N00W Fe01 136.3(3) . . ?
C01L N00X Fe01 126.9(3) . . ?
C01L N00X C017 117.7(4) . . ?
C017 N00X Fe01 115.2(3) . . ?
C01B N00Y Fe01 114.6(3) . . ?
C01R N00Y Fe01 126.6(3) . . ?
C01R N00Y C01B 118.5(4) . . ?
N00W C01A S6 116.0(3) . . ?
N00W C01A C01B 121.4(4) . . ?
C01B C01A S6 122.6(3) . . ?
N00Y C01B C01A 114.1(4) . . ?
N00Y C01B C01P 122.6(4) . . ?
C01P C01B C01A 123.3(4) . . ?
C01D C01C S5 109.4(3) . . ?
C01D C01C C01I 122.5(4) . . ?
C01I C01C S5 128.1(4) . . ?
N00V C01D C01C 115.0(4) . . ?
N00V C01D C01Y 125.5(4) . . ?
C01C C01D C01Y 119.5(4) . . ?
C018 C01G S6 109.2(3) . . ?
C022 C01G S6 128.1(4) . . ?
C022 C01G C018 122.6(5) . . ?
C01K C01H H01H 121.2 . . ?
C01L C01H H01H 121.2 . . ?
C01L C01H C01K 117.7(4) . . ?
C01C C01I H01I 121.5 . . ?
C024 C01I C01C 117.1(4) . . ?
C024 C01I H01I 121.5 . . ?
C01H C01K H01K 120.3 . . ?
C01H C01K C01S 119.4(4) . . ?
C01S C01K H01K 120.3 . . ?
N00X C01L C01H 123.9(4) . . ?
N00X C01L H01L 118.0 . . ?
C01H C01L H01L 118.0 . . ?
F00B C01M S8 111.5(3) . . ?
F00J C01M S8 108.7(3) . . ?
F00J C01M F00B 107.9(4) . . ?
F00M C01M S8 112.4(3) . . ?
F00M C01M F00B 107.8(4) . . ?
F00M C01M F00J 108.4(4) . . ?
C01R C01N H01N 120.7 . . ?
C023 C01N H01N 120.7 . . ?
C023 C01N C01R 118.7(5) . . ?
C01Y C01O H01O 119.0 . . ?
C01Y C01O C024 122.1(4) . . ?
C024 C01O H01O 119.0 . . ?
C01B C01P H01P 120.9 . . ?
C01B C01P C023 118.3(4) . . ?
C023 C01P H01P 120.9 . . ?
N00Y C01R C01N 122.7(4) . . ?
N00Y C01R H01R 118.6 . . ?
C01N C01R H01R 118.6 . . ?
C01K C01S H01S 121.0 . . ?
C017 C01S C01K 117.9(4) . . ?
C017 C01S H01S 121.0 . . ?
C02D C01V H01V 121.2 . . ?
C02D C01V C018 117.6(5) . . ?
C018 C01V H01V 121.2 . . ?
F00C C01X S7 111.1(3) . . ?
F00D C01X S7 111.0(4) . . ?
F00D C01X F00C 108.1(4) . . ?
F00D C01X F00H 108.2(4) . . ?
F00H C01X S7 111.3(3) . . ?
F00H C01X F00C 107.0(4) . . ?
C01D C01Y H01Y 121.1 . . ?
C01O C01Y C01D 117.9(4) . . ?
C01O C01Y H01Y 121.1 . . ?
C02D C02A H02A 119.2 . . ?
C022 C02A H02A 119.2 . . ?
C022 C02A C02D 121.6(5) . . ?
C01V C02D C02A 121.5(5) . . ?
C01V C02D H02D 119.2 . . ?
C02A C02D H02D 119.2 . . ?
N00V C016 S5 116.2(3) . . ?
N00V C016 C017 120.9(4) . . ?
C017 C016 S5 122.9(3) . . ?
N00X C017 C01S 123.4(4) . . ?
N00X C017 C016 113.9(4) . . ?
C01S C017 C016 122.7(4) . . ?
N00W C018 C01G 115.4(4) . . ?
N00W C018 C01V 125.0(4) . . ?
C01G C018 C01V 119.6(4) . . ?
C01G C022 H022 121.5 . . ?
C02A C022 C01G 117.0(5) . . ?
C02A C022 H022 121.5 . . ?
C01N C023 C01P 119.3(5) . . ?
C01N C023 H023 120.4 . . ?
C01P C023 H023 120.4 . . ?
C01I C024 C01O 120.9(4) . . ?
C01I C024 H024 119.5 . . ?
C01O C024 H024 119.5 . . ?
O1 Fe2 N014 89.65(14) . . ?
O4 Fe2 O1 79.34(13) . . ?
O4 Fe2 N014 168.59(15) . . ?
O4 Fe2 N1 94.91(15) . . ?
O4 Fe2 N2 89.05(16) . . ?
N012 Fe2 O1 93.57(14) . . ?
N012 Fe2 O4 100.76(15) . . ?
N012 Fe2 N014 76.75(16) . . ?
N012 Fe2 N1 161.69(17) . . ?
N012 Fe2 N2 94.48(16) . . ?
N1 Fe2 O1 98.61(15) . . ?
N1 Fe2 N014 89.65(16) . . ?
N1 Fe2 N2 76.25(17) . . ?
N2 Fe2 O1 166.94(15) . . ?
N2 Fe2 N014 102.20(17) . . ?
O1 Fe2A O4 87.5(3) . . ?
O1 Fe2A N014 101.1(3) . . ?
O1 Fe2A N1A 159.7(6) . . ?
O1 Fe2A N2A 88.5(6) . . ?
O4 Fe2A N014 156.8(3) . . ?
N1A Fe2A O4 84.4(6) . . ?
N1A Fe2A N014 93.5(6) . . ?
N1A Fe2A N2A 75.5(6) . . ?
N2A Fe2A O4 103.9(7) . . ?
N2A Fe2A N014 97.9(7) . . ?
C01F S2 C020 89.0(2) . . ?
O1 S3 C02F 101.7(2) . . ?
O2 S3 O1 113.5(2) . . ?
O2 S3 C02F 103.8(3) . . ?
O3 S3 O1 114.5(2) . . ?
O3 S3 O2 117.3(2) . . ?
O3 S3 C02F 103.4(3) . . ?
O6 S4 O5 117.0(2) . . ?
O6 S4 O4 114.4(2) . . ?
O6 S4 C025 103.4(2) . . ?
O5 S4 O4 113.2(2) . . ?
O5 S4 C025 103.6(2) . . ?
O4 S4 C025 102.8(2) . . ?
S3 O1 Fe2 132.1(2) . . ?
S3 O1 Fe2A 136.0(3) . . ?
S4 O4 Fe2 141.9(2) . . ?
S4 O4 Fe2A 139.1(3) . . ?
C01F N012 Fe2 113.6(3) . . ?
C01F N012 C01T 110.3(4) . . ?
C01T N012 Fe2 135.1(4) . . ?
C01J N014 Fe2 113.4(3) . . ?
C01J N014 Fe2A 120.1(4) . . ?
C021 N014 Fe2 128.8(3) . . ?
C021 N014 Fe2A 119.5(4) . . ?
C021 N014 C01J 117.5(4) . . ?
N012 C01F S2 116.8(4) . . ?
N012 C01F C01J 120.8(4) . . ?
C01J C01F S2 122.5(4) . . ?
N014 C01J C01F 114.0(4) . . ?
N014 C01J C01W 123.3(5) . . ?
C01W C01J C01F 122.6(5) . . ?
N012 C01T C020 115.5(5) . . ?
N012 C01T C027 125.4(5) . . ?
C020 C01T C027 119.1(5) . . ?
C02G C01U H01U 121.0 . . ?
C02G C01U C021 118.1(5) . . ?
C021 C01U H01U 121.0 . . ?
C01J C01W H01W 120.8 . . ?
C01J C01W C02G 118.5(5) . . ?
C02G C01W H01W 120.8 . . ?
C02J C02B H02B 119.3 . . ?
C027 C02B H02B 119.3 . . ?
C027 C02B C02J 121.5(5) . . ?
F010 C02F S3 110.5(4) . . ?
F011 C02F S3 112.7(4) . . ?
F011 C02F F010 107.7(5) . . ?
F013 C02F S3 110.1(4) . . ?
F013 C02F F010 107.7(5) . . ?
F013 C02F F011 108.0(6) . . ?
C01U C02G C01W 118.0(5) . . ?
C01U C02G H02G 121.0 . . ?
C01W C02G H02G 121.0 . . ?
C02J C02I H02I 122.1 . . ?
C02J C02I C020 115.8(5) . . ?
C020 C02I H02I 122.1 . . ?
C02B C02J H02J 118.4 . . ?
C02I C02J C02B 123.2(6) . . ?
C02I C02J H02J 118.4 . . ?
C7 S1 C2 89.7(3) . . ?
C1 N1 Fe2 133.6(4) . . ?
C7 N1 Fe2 113.0(4) . . ?
C7 N1 C1 111.8(5) . . ?
N1 C1 C2 114.0(6) . . ?
N1 C1 C6 126.0(6) . . ?
C6 C1 C2 119.9(6) . . ?
C1 C2 S1 109.4(5) . . ?
C3 C2 S1 129.5(6) . . ?
C3 C2 C1 121.0(8) . . ?
C2 C3 H3 121.0 . . ?
C4 C3 C2 118.0(7) . . ?
C4 C3 H3 121.0 . . ?
C3 C4 H4 119.2 . . ?
C3 C4 C5 121.6(6) . . ?
C5 C4 H4 119.2 . . ?
C4 C5 H5 119.8 . . ?
C6 C5 C4 120.4(7) . . ?
C6 C5 H5 119.8 . . ?
C1 C6 H6 120.5 . . ?
C5 C6 C1 118.9(7) . . ?
C5 C6 H6 120.5 . . ?
N1 C7 S1 114.9(5) . . ?
N1 C7 C8 121.3(5) . . ?
C8 C7 S1 123.8(4) . . ?
C8 N2 Fe2 114.7(4) . . ?
C12 N2 Fe2 127.0(4) . . ?
C12 N2 C8 118.0(5) . . ?
N2 C8 C7 113.8(5) . . ?
N2 C8 C9 123.0(6) . . ?
C9 C8 C7 123.2(6) . . ?
C8 C9 H9 120.8 . . ?
C10 C9 C8 118.3(7) . . ?
C10 C9 H9 120.8 . . ?
C9 C10 H10 120.3 . . ?
C11 C10 C9 119.5(6) . . ?
C11 C10 H10 120.3 . . ?
C10 C11 H11 120.9 . . ?
C10 C11 C12 118.2(6) . . ?
C12 C11 H11 120.9 . . ?
N2 C12 C11 123.0(6) . . ?
N2 C12 H12 118.5 . . ?
C11 C12 H12 118.5 . . ?
C7A S1A C2A 90.5(10) . . ?
C1A N1A Fe2A 133.0(13) . . ?
C7A N1A Fe2A 112.9(12) . . ?
C7A N1A C1A 113.8(16) . . ?
N1A C1A C2A 112.4(16) . . ?
N1A C1A C6A 128(2) . . ?
C6A C1A C2A 119.6(18) . . ?
C1A C2A S1A 109.5(15) . . ?
C3A C2A S1A 127(2) . . ?
C3A C2A C1A 121(2) . . ?
C2A C3A H3A 121.6 . . ?
C4A C3A C2A 117(2) . . ?
C4A C3A H3A 121.6 . . ?
C3A C4A H4A 118.8 . . ?
C3A C4A C5A 122(2) . . ?
C5A C4A H4A 118.8 . . ?
C4A C5A H5A 120.0 . . ?
C6A C5A C4A 120(2) . . ?
C6A C5A H5A 120.0 . . ?
C1A C6A H6A 120.7 . . ?
C5A C6A C1A 119(2) . . ?
C5A C6A H6A 120.7 . . ?
N1A C7A S1A 112.9(14) . . ?
N1A C7A C8A 122.5(16) . . ?
C8A C7A S1A 123.5(14) . . ?
C8A N2A Fe2A 117.0(13) . . ?
C12A N2A Fe2A 126.9(18) . . ?
C12A N2A C8A 116(2) . . ?
N2A C8A C7A 111.6(15) . . ?
N2A C8A C9A 125.0(19) . . ?
C9A C8A C7A 123.2(19) . . ?
C8A C9A H9A 120.7 . . ?
C8A C9A C10A 119(2) . . ?
C10A C9A H9A 120.7 . . ?
C9A C10A H10A 121.8 . . ?
C11A C10A C9A 116(2) . . ?
C11A C10A H10A 121.8 . . ?
C10A C11A H11A 119.1 . . ?
C10A C11A C12A 122(2) . . ?
C12A C11A H11A 119.1 . . ?
N2A C12A C11A 121(2) . . ?
N2A C12A H12A 119.6 . . ?
C11A C12A H12A 119.6 . . ?
C01T C020 S2 108.4(4) . . ?
C02I C020 S2 128.2(4) . . ?
C02I C020 C01T 123.4(5) . . ?
N014 C021 C01U 124.6(5) . . ?
N014 C021 H021 117.7 . . ?
C01U C021 H021 117.7 . . ?
F00I C025 S4 112.0(4) . . ?
F00I C025 F00N 108.3(5) . . ?
F00I C025 F00T 106.7(4) . . ?
F00N C025 S4 112.3(4) . . ?
F00N C025 F00T 107.3(5) . . ?
F00T C025 S4 110.0(4) . . ?
C01T C027 H027 121.5 . . ?
C02B C027 C01T 117.0(5) . . ?
C02B C027 H027 121.5 . . ?
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
Fe01 O00E 2.152(3) . ?
Fe01 O00F 2.152(3) . ?
Fe01 N00V 2.177(4) . ?
Fe01 N00W 2.195(3) . ?
Fe01 N00X 2.186(4) . ?
Fe01 N00Y 2.191(4) . ?
S5 C01C 1.749(4) . ?
S5 C016 1.730(4) . ?
S6 C01A 1.735(4) . ?
S6 C01G 1.741(5) . ?
S7 O00F 1.458(3) . ?
S7 O00R 1.436(3) . ?
S7 O00S 1.436(4) . ?
S7 C01X 1.831(5) . ?
S8 O00E 1.467(3) . ?
S8 O00G 1.440(3) . ?
S8 O00L 1.429(3) . ?
S8 C01M 1.830(5) . ?
F00B C01M 1.330(6) . ?
F00C C01X 1.340(6) . ?
F00D C01X 1.330(5) . ?
F00H C01X 1.338(6) . ?
F00J C01M 1.327(6) . ?
F00M C01M 1.322(6) . ?
N00V C01D 1.386(5) . ?
N00V C016 1.306(5) . ?
N00W C01A 1.311(6) . ?
N00W C018 1.384(6) . ?
N00X C01L 1.335(5) . ?
N00X C017 1.340(6) . ?
N00Y C01B 1.343(5) . ?
N00Y C01R 1.333(6) . ?
C01A C01B 1.461(6) . ?
C01B C01P 1.388(6) . ?
C01C C01D 1.390(6) . ?
C01C C01I 1.399(6) . ?
C01D C01Y 1.412(6) . ?
C01G C018 1.395(6) . ?
C01G C022 1.388(7) . ?
C01H H01H 0.9500 . ?
C01H C01K 1.395(7) . ?
C01H C01L 1.384(6) . ?
C01I H01I 0.9500 . ?
C01I C024 1.380(7) . ?
C01K H01K 0.9500 . ?
C01K C01S 1.398(6) . ?
C01L H01L 0.9500 . ?
C01N H01N 0.9500 . ?
C01N C01R 1.388(6) . ?
C01N C023 1.379(7) . ?
C01O H01O 0.9500 . ?
C01O C01Y 1.369(6) . ?
C01O C024 1.401(7) . ?
C01P H01P 0.9500 . ?
C01P C023 1.392(7) . ?
C01R H01R 0.9500 . ?
C01S H01S 0.9500 . ?
C01S C017 1.385(6) . ?
C01V H01V 0.9500 . ?
C01V C02D 1.381(7) . ?
C01V C018 1.419(7) . ?
C01Y H01Y 0.9500 . ?
C02A H02A 0.9500 . ?
C02A C02D 1.398(8) . ?
C02A C022 1.385(8) . ?
C02D H02D 0.9500 . ?
C016 C017 1.476(6) . ?
C022 H022 0.9500 . ?
C023 H023 0.9500 . ?
C024 H024 0.9500 . ?
Fe2 O1 2.202(4) . ?
Fe2 O4 2.146(4) . ?
Fe2 N012 2.117(4) . ?
Fe2 N014 2.218(4) . ?
Fe2 N1 2.150(4) . ?
Fe2 N2 2.190(4) . ?
Fe2A O1 1.789(7) . ?
Fe2A O4 2.203(7) . ?
Fe2A N014 2.230(7) . ?
Fe2A N1A 2.163(18) . ?
Fe2A N2A 2.19(2) . ?
S2 C01F 1.719(5) . ?
S2 C020 1.753(6) . ?
S3 O1 1.461(3) . ?
S3 O2 1.439(4) . ?
S3 O3 1.429(4) . ?
S3 C02F 1.818(6) . ?
S4 O6 1.431(3) . ?
S4 O5 1.437(3) . ?
S4 O4 1.460(3) . ?
S4 C025 1.819(5) . ?
F00I C025 1.324(6) . ?
F00N C025 1.326(6) . ?
F00T C025 1.349(7) . ?
F010 C02F 1.347(7) . ?
F011 C02F 1.324(7) . ?
F013 C02F 1.323(7) . ?
N012 C01F 1.304(6) . ?
N012 C01T 1.374(6) . ?
N014 C01J 1.325(6) . ?
N014 C021 1.322(6) . ?
C01F C01J 1.484(7) . ?
C01J C01W 1.383(7) . ?
C01T C020 1.403(7) . ?
C01T C027 1.422(7) . ?
C01U H01U 0.9500 . ?
C01U C02G 1.380(7) . ?
C01U C021 1.386(7) . ?
C01W H01W 0.9500 . ?
C01W C02G 1.415(8) . ?
C02B H02B 0.9500 . ?
C02B C02J 1.384(8) . ?
C02B C027 1.379(7) . ?
C02G H02G 0.9500 . ?
C02I H02I 0.9500 . ?
C02I C02J 1.371(8) . ?
C02I C020 1.379(7) . ?
C02J H02J 0.9500 . ?
S1 C2 1.733(8) . ?
S1 C7 1.731(6) . ?
N1 C1 1.388(7) . ?
N1 C7 1.304(7) . ?
C1 C2 1.400(9) . ?
C1 C6 1.394(9) . ?
C2 C3 1.386(9) . ?
C3 H3 0.9500 . ?
C3 C4 1.378(10) . ?
C4 H4 0.9500 . ?
C4 C5 1.394(10) . ?
C5 H5 0.9500 . ?
C5 C6 1.377(9) . ?
C6 H6 0.9500 . ?
C7 C8 1.459(9) . ?
N2 C8 1.338(7) . ?
N2 C12 1.331(8) . ?
C8 C9 1.390(8) . ?
C9 H9 0.9500 . ?
C9 C10 1.387(10) . ?
C10 H10 0.9500 . ?
C10 C11 1.373(10) . ?
C11 H11 0.9500 . ?
C11 C12 1.402(8) . ?
C12 H12 0.9500 . ?
S1A C2A 1.73(2) . ?
S1A C7A 1.735(16) . ?
N1A C1A 1.393(17) . ?
N1A C7A 1.314(18) . ?
C1A C2A 1.41(2) . ?
C1A C6A 1.41(2) . ?
C2A C3A 1.40(2) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.38(2) . ?
C4A H4A 0.9500 . ?
C4A C5A 1.40(2) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.38(2) . ?
C6A H6A 0.9500 . ?
C7A C8A 1.458(19) . ?
N2A C8A 1.336(18) . ?
N2A C12A 1.33(2) . ?
C8A C9A 1.381(19) . ?
C9A H9A 0.9500 . ?
C9A C10A 1.38(2) . ?
C10A H10A 0.9500 . ?
C10A C11A 1.37(2) . ?
C11A H11A 0.9500 . ?
C11A C12A 1.40(2) . ?
C12A H12A 0.9500 . ?
C021 H021 0.9500 . ?
C027 H027 0.9500 . ?
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
Fe01 N00V C01D C01C 164.9(3) . . . . ?
Fe01 N00V C01D C01Y -16.8(7) . . . . ?
Fe01 N00V C016 S5 -168.82(19) . . . . ?
Fe01 N00V C016 C017 9.4(5) . . . . ?
Fe01 N00W C01A S6 -164.2(2) . . . . ?
Fe01 N00W C01A C01B 15.6(5) . . . . ?
Fe01 N00W C018 C01G 159.2(3) . . . . ?
Fe01 N00W C018 C01V -23.5(7) . . . . ?
Fe01 N00X C01L C01H -175.1(4) . . . . ?
Fe01 N00X C017 C01S 175.3(3) . . . . ?
Fe01 N00X C017 C016 -4.9(5) . . . . ?
Fe01 N00Y C01B C01A -8.4(5) . . . . ?
Fe01 N00Y C01B C01P 172.6(3) . . . . ?
Fe01 N00Y C01R C01N -172.8(3) . . . . ?
S5 C01C C01D N00V 1.9(5) . . . . ?
S5 C01C C01D C01Y -176.6(3) . . . . ?
S5 C01C C01I C024 176.4(4) . . . . ?
S5 C016 C017 N00X 174.9(3) . . . . ?
S5 C016 C017 C01S -5.3(6) . . . . ?
S6 C01A C01B N00Y 174.6(3) . . . . ?
S6 C01A C01B C01P -6.4(6) . . . . ?
S6 C01G C018 N00W 1.2(5) . . . . ?
S6 C01G C018 C01V -176.3(4) . . . . ?
S6 C01G C022 C02A 175.5(4) . . . . ?
O00E S8 C01M F00B 62.6(4) . . . . ?
O00E S8 C01M F00J -178.6(3) . . . . ?
O00E S8 C01M F00M -58.7(4) . . . . ?
O00F S7 C01X F00C -62.5(4) . . . . ?
O00F S7 C01X F00D 177.3(3) . . . . ?
O00F S7 C01X F00H 56.6(4) . . . . ?
O00G S8 O00E Fe01 68.5(3) . . . . ?
O00G S8 C01M F00B -179.0(3) . . . . ?
O00G S8 C01M F00J -60.1(4) . . . . ?
O00G S8 C01M F00M 59.8(4) . . . . ?
O00L S8 O00E Fe01 -69.9(3) . . . . ?
O00L S8 C01M F00B -56.3(4) . . . . ?
O00L S8 C01M F00J 62.6(4) . . . . ?
O00L S8 C01M F00M -177.5(3) . . . . ?
O00R S7 O00F Fe01 -7.7(4) . . . . ?
O00R S7 C01X F00C 178.0(3) . . . . ?
O00R S7 C01X F00D 57.8(4) . . . . ?
O00R S7 C01X F00H -62.9(4) . . . . ?
O00S S7 O00F Fe01 130.7(3) . . . . ?
O00S S7 C01X F00C 55.4(4) . . . . ?
O00S S7 C01X F00D -64.8(4) . . . . ?
O00S S7 C01X F00H 174.5(3) . . . . ?
N00V C01D C01Y C01O -179.0(4) . . . . ?
N00V C016 C017 N00X -3.2(6) . . . . ?
N00V C016 C017 C01S 176.6(4) . . . . ?
N00W C01A C01B N00Y -5.2(6) . . . . ?
N00W C01A C01B C01P 173.7(4) . . . . ?
N00Y C01B C01P C023 0.7(7) . . . . ?
C01A S6 C01G C018 -0.1(3) . . . . ?
C01A S6 C01G C022 -178.0(5) . . . . ?
C01A N00W C018 C01G -2.0(5) . . . . ?
C01A N00W C018 C01V 175.3(4) . . . . ?
C01A C01B C01P C023 -178.1(4) . . . . ?
C01B N00Y C01R C01N 0.3(7) . . . . ?
C01B C01P C023 C01N 0.9(7) . . . . ?
C01C S5 C016 N00V -0.2(4) . . . . ?
C01C S5 C016 C017 -178.4(4) . . . . ?
C01C C01D C01Y C01O -0.7(7) . . . . ?
C01C C01I C024 C01O 1.1(7) . . . . ?
C01D N00V C016 S5 1.3(5) . . . . ?
C01D N00V C016 C017 179.5(4) . . . . ?
C01D C01C C01I C024 -3.5(7) . . . . ?
C01G S6 C01A N00W -1.1(4) . . . . ?
C01G S6 C01A C01B 179.0(4) . . . . ?
C01H C01K C01S C017 0.6(7) . . . . ?
C01I C01C C01D N00V -178.2(4) . . . . ?
C01I C01C C01D C01Y 3.3(7) . . . . ?
C01K C01H C01L N00X 0.5(7) . . . . ?
C01K C01S C017 N00X 0.1(7) . . . . ?
C01K C01S C017 C016 -179.6(4) . . . . ?
C01L N00X C017 C01S -0.6(6) . . . . ?
C01L N00X C017 C016 179.2(4) . . . . ?
C01L C01H C01K C01S -0.9(7) . . . . ?
C01M S8 O00E Fe01 178.9(2) . . . . ?
C01R N00Y C01B C01A 177.6(4) . . . . ?
C01R N00Y C01B C01P -1.3(6) . . . . ?
C01R C01N C023 C01P -1.8(7) . . . . ?
C01X S7 O00F Fe01 -119.3(3) . . . . ?
C01Y C01O C024 C01I 1.4(8) . . . . ?
C02D C01V C018 N00W -176.8(5) . . . . ?
C02D C01V C018 C01G 0.4(7) . . . . ?
C02D C02A C022 C01G 0.4(8) . . . . ?
C016 S5 C01C C01D -0.9(3) . . . . ?
C016 S5 C01C C01I 179.2(4) . . . . ?
C016 N00V C01D C01C -2.0(5) . . . . ?
C016 N00V C01D C01Y 176.3(4) . . . . ?
C017 N00X C01L C01H 0.2(7) . . . . ?
C018 N00W C01A S6 2.0(5) . . . . ?
C018 N00W C01A C01B -178.2(4) . . . . ?
C018 C01G C022 C02A -2.2(8) . . . . ?
C018 C01V C02D C02A -2.1(8) . . . . ?
C022 C01G C018 N00W 179.3(4) . . . . ?
C022 C01G C018 C01V 1.8(7) . . . . ?
C022 C02A C02D C01V 1.8(9) . . . . ?
C023 C01N C01R N00Y 1.2(7) . . . . ?
C024 C01O C01Y C01D -1.6(7) . . . . ?
Fe2 N012 C01F S2 -168.4(2) . . . . ?
Fe2 N012 C01F C01J 11.3(5) . . . . ?
Fe2 N012 C01T C020 165.8(4) . . . . ?
Fe2 N012 C01T C027 -16.8(8) . . . . ?
Fe2 N014 C01J C01F -6.1(5) . . . . ?
Fe2 N014 C01J C01W 174.7(4) . . . . ?
Fe2 N014 C021 C01U -172.4(4) . . . . ?
Fe2 N1 C1 C2 162.9(6) . . . . ?
Fe2 N1 C1 C6 -17.8(10) . . . . ?
Fe2 N1 C7 S1 -168.0(4) . . . . ?
Fe2 N1 C7 C8 10.7(10) . . . . ?
Fe2 N2 C8 C7 -3.0(7) . . . . ?
Fe2 N2 C8 C9 174.8(7) . . . . ?
Fe2 N2 C12 C11 -172.4(9) . . . . ?
Fe2A N014 C01J C01F -20.2(6) . . . . ?
Fe2A N014 C01J C01W 160.5(4) . . . . ?
Fe2A N014 C021 C01U -159.3(5) . . . . ?
Fe2A N1A C1A C2A -176(4) . . . . ?
Fe2A N1A C1A C6A -2(6) . . . . ?
Fe2A N1A C7A S1A 171(2) . . . . ?
Fe2A N1A C7A C8A 3(5) . . . . ?
Fe2A N2A C8A C7A 8(4) . . . . ?
Fe2A N2A C8A C9A -167(5) . . . . ?
Fe2A N2A C12A C11A 168(5) . . . . ?
S2 C01F C01J N014 176.3(3) . . . . ?
S2 C01F C01J C01W -4.4(7) . . . . ?
O6 S4 O4 Fe2 -17.7(4) . . . . ?
O6 S4 O4 Fe2A -40.1(5) . . . . ?
O6 S4 C025 F00I 58.2(5) . . . . ?
O6 S4 C025 F00N -179.6(4) . . . . ?
O6 S4 C025 F00T -60.3(4) . . . . ?
O5 S4 O4 Fe2 -155.1(3) . . . . ?
O5 S4 O4 Fe2A -177.6(4) . . . . ?
O5 S4 C025 F00I -179.3(4) . . . . ?
O5 S4 C025 F00N -57.1(4) . . . . ?
O5 S4 C025 F00T 62.2(4) . . . . ?
O1 S3 C02F F010 60.8(4) . . . . ?
O1 S3 C02F F011 -59.7(5) . . . . ?
O1 S3 C02F F013 179.6(4) . . . . ?
O4 Fe2A O1 S3 -142.5(4) . . . . ?
O4 S4 C025 F00I -61.1(5) . . . . ?
O4 S4 C025 F00N 61.0(4) . . . . ?
O4 S4 C025 F00T -179.6(3) . . . . ?
O2 S3 O1 Fe2 68.4(3) . . . . ?
O2 S3 O1 Fe2A 82.0(5) . . . . ?
O2 S3 C02F F010 178.9(4) . . . . ?
O2 S3 C02F F011 58.4(5) . . . . ?
O2 S3 C02F F013 -62.3(5) . . . . ?
O3 S3 O1 Fe2 -70.1(3) . . . . ?
O3 S3 O1 Fe2A -56.5(5) . . . . ?
O3 S3 C02F F010 -58.1(4) . . . . ?
O3 S3 C02F F011 -178.7(4) . . . . ?
O3 S3 C02F F013 60.6(5) . . . . ?
N012 C01F C01J N014 -3.3(6) . . . . ?
N012 C01F C01J C01W 175.9(4) . . . . ?
N012 C01T C020 S2 0.8(5) . . . . ?
N012 C01T C020 C02I 179.6(5) . . . . ?
N012 C01T C027 C02B -176.8(5) . . . . ?
N014 Fe2A O1 S3 15.8(5) . . . . ?
N014 C01J C01W C02G -1.7(8) . . . . ?
C01F S2 C020 C01T 0.3(4) . . . . ?
C01F S2 C020 C02I -178.4(5) . . . . ?
C01F N012 C01T C020 -1.8(6) . . . . ?
C01F N012 C01T C027 175.6(5) . . . . ?
C01F C01J C01W C02G 179.2(4) . . . . ?
C01J N014 C021 C01U 1.3(8) . . . . ?
C01J C01W C02G C01U 2.0(7) . . . . ?
C01T N012 C01F S2 2.1(5) . . . . ?
C01T N012 C01F C01J -178.3(4) . . . . ?
C02F S3 O1 Fe2 179.2(3) . . . . ?
C02F S3 O1 Fe2A -167.2(4) . . . . ?
C02G C01U C021 N014 -0.9(8) . . . . ?
C02J C02B C027 C01T -1.5(8) . . . . ?
C02J C02I C020 S2 175.2(4) . . . . ?
C02J C02I C020 C01T -3.4(8) . . . . ?
S1 C2 C3 C4 178.1(8) . . . . ?
S1 C7 C8 N2 173.3(6) . . . . ?
S1 C7 C8 C9 -4.4(13) . . . . ?
N1 C1 C2 S1 2.4(10) . . . . ?
N1 C1 C2 C3 -176.4(8) . . . . ?
N1 C1 C6 C5 178.6(8) . . . . ?
N1 C7 C8 N2 -5.3(11) . . . . ?
N1 C7 C8 C9 176.9(9) . . . . ?
C1 N1 C7 S1 -0.2(9) . . . . ?
C1 N1 C7 C8 178.5(7) . . . . ?
C1 C2 C3 C4 -3.3(14) . . . . ?
C2 S1 C7 N1 1.4(8) . . . . ?
C2 S1 C7 C8 -177.3(9) . . . . ?
C2 C1 C6 C5 -2.2(15) . . . . ?
C2 C3 C4 C5 0.3(12) . . . . ?
C3 C4 C5 C6 1.7(13) . . . . ?
C4 C5 C6 C1 -0.7(16) . . . . ?
C6 C1 C2 S1 -176.9(8) . . . . ?
C6 C1 C2 C3 4.3(15) . . . . ?
C7 S1 C2 C1 -2.1(8) . . . . ?
C7 S1 C2 C3 176.6(11) . . . . ?
C7 N1 C1 C2 -1.5(10) . . . . ?
C7 N1 C1 C6 177.8(9) . . . . ?
C7 C8 C9 C10 176.1(8) . . . . ?
N2 C8 C9 C10 -1.4(14) . . . . ?
C8 N2 C12 C11 1.0(13) . . . . ?
C8 C9 C10 C11 0.7(16) . . . . ?
C9 C10 C11 C12 0.8(18) . . . . ?
C10 C11 C12 N2 -1.7(18) . . . . ?
C12 N2 C8 C7 -177.1(7) . . . . ?
C12 N2 C8 C9 0.6(10) . . . . ?
S1A C2A C3A C4A 171(4) . . . . ?
S1A C7A C8A N2A -174(3) . . . . ?
S1A C7A C8A C9A 1(7) . . . . ?
N1A Fe2A O1 S3 151.2(18) . . . . ?
N1A C1A C2A S1A 9(6) . . . . ?
N1A C1A C2A C3A 171(5) . . . . ?
N1A C1A C6A C5A 180(6) . . . . ?
N1A C7A C8A N2A -7(6) . . . . ?
N1A C7A C8A C9A 168(5) . . . . ?
C1A N1A C7A S1A -3(5) . . . . ?
C1A N1A C7A C8A -172(4) . . . . ?
C1A C2A C3A C4A 12(8) . . . . ?
C2A S1A C7A N1A 7(4) . . . . ?
C2A S1A C7A C8A 175(5) . . . . ?
C2A C1A C6A C5A -6(9) . . . . ?
C2A C3A C4A C5A -10(8) . . . . ?
C3A C4A C5A C6A -1(12) . . . . ?
C4A C5A C6A C1A 9(12) . . . . ?
C6A C1A C2A S1A -166(4) . . . . ?
C6A C1A C2A C3A -4(8) . . . . ?
C7A S1A C2A C1A -9(5) . . . . ?
C7A S1A C2A C3A -169(6) . . . . ?
C7A N1A C1A C2A -3(5) . . . . ?
C7A N1A C1A C6A 171(4) . . . . ?
C7A C8A C9A C10A 179(5) . . . . ?
N2A Fe2A O1 S3 113.6(7) . . . . ?
N2A C8A C9A C10A -6(9) . . . . ?
C8A N2A C12A C11A -13(9) . . . . ?
C8A C9A C10A C11A -2(9) . . . . ?
C9A C10A C11A C12A 2(9) . . . . ?
C10A C11A C12A N2A 5(10) . . . . ?
C12A N2A C8A C7A -171(5) . . . . ?
C12A N2A C8A C9A 14(7) . . . . ?
C020 S2 C01F N012 -1.4(4) . . . . ?
C020 S2 C01F C01J 178.9(4) . . . . ?
C020 C01T C027 C02B 0.6(7) . . . . ?
C020 C02I C02J C02B 2.4(9) . . . . ?
C021 N014 C01J C01F 179.3(4) . . . . ?
C021 N014 C01J C01W 0.0(7) . . . . ?
C021 C01U C02G C01W -0.8(8) . . . . ?
C025 S4 O4 Fe2 93.7(4) . . . . ?
C025 S4 O4 Fe2A 71.3(4) . . . . ?
C027 C01T C020 S2 -176.8(4) . . . . ?
C027 C01T C020 C02I 1.9(8) . . . . ?
C027 C02B C02J C02I 0.0(10) . . . . ?
