#------------------------------------------------------------------------------
#$Date: 2021-09-03 22:30:34 +0300 (Fri, 03 Sep 2021) $
#$Revision: 268394 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/89/4518962.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_4518962
loop_
_publ_author_name
'Nachtigall, Olaf'
'VanderWeide, Andrew I.'
'Brennessel, William W.'
'Jones, William D.'
_publ_section_title
;
 An Iron-Based Dehydration Catalyst for Selective Formation of Styrene
;
_journal_name_full               'ACS Catalysis'
_journal_page_first              10885
_journal_page_last               10891
_journal_paper_doi               10.1021/acscatal.1c03037
_journal_year                    2021
_chemical_formula_moiety         'C34 H30 F6 Fe2 N6 O13 S2, 2(C F3 O3 S)'
_chemical_formula_sum            'C36 H30 F12 Fe2 N6 O19 S4'
_chemical_formula_weight         1318.60
_chemical_name_common            jonon96
_chemical_name_systematic        {[(FOX)Fe(OTf)]2(u-O)}[OTf]2
_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   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2021-05-15
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2020.11.27 svn.r5f609507 for Rigaku Oxford Diffraction, GUI svn.r6214)
;
_cell_angle_alpha                97.802(4)
_cell_angle_beta                 97.381(3)
_cell_angle_gamma                106.208(5)
_cell_formula_units_Z            2
_cell_length_a                   13.3866(5)
_cell_length_b                   13.6776(9)
_cell_length_c                   14.4554(5)
_cell_measurement_reflns_used    9515
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      74.1440
_cell_measurement_theta_min      3.1360
_cell_volume                     2479.2(2)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2015a)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -26.00   1.00   0.50    6.14    --  -49.62  75.00-133.00   54
  2  ω    -30.00  22.00   0.50    6.14    --  -49.62  38.00-150.00  104
  3  ω    -61.00 -30.00   0.50   24.57    --  -84.25  75.00-133.00   62
  4  ω    -42.00 -17.00   0.50   24.57    --  -84.25  45.00  30.00   50
  5  ω    -93.00 -31.00   0.50    6.14    --  -49.62 -75.00  98.00  124
  6  ω     31.00 115.00   0.50    6.14    --   49.62  75.00-133.00  168
  7  ω    150.00 177.00   0.50   24.57    --  105.75  75.00-133.00   54
  8  ω    109.00 175.00   0.50   24.57    --  105.75 125.00-150.00  132
  9  ω     97.00 135.00   0.50   24.57    --  105.75  75.00-133.00   76
 10  ω    102.00 161.00   0.50   24.57    --  105.75  15.00 -60.00  118
 11  ω     99.00 175.00   0.50   24.57    --  105.75  45.00  60.00  152
 12  ω    125.00 170.00   0.50   24.57    --  105.75 125.00 150.00   90
 13  ω     99.00 178.00   0.50   24.57    --  105.75  30.00 150.00  158
 14  ω    108.00 177.00   0.50   24.57    --  105.75  30.00 120.00  138
 15  ω     71.00 102.00   0.50   24.57    --  105.75 -75.00  98.00   62
 16  ω     85.00 112.00   0.50   24.57    --  105.75-125.00  30.00   54
 17  ω     86.00 116.00   0.50   24.57    --  105.75-125.00  60.00   60
 18  ω     74.00 131.00   0.50   24.57    --  105.75-144.00  -6.23  114
 19  ω     61.00  87.00   0.50   24.57    --  105.75 -94.00-150.00   52
 20  ω     44.00  78.00   0.50   24.57    --  105.75 -61.00 -90.00   68
 21  ω     34.00 100.00   0.50   24.57    --  105.75 -94.00 -90.00  132
 22  ω     35.00  82.00   0.50   24.57    --  105.75 -61.00 -60.00   94
 23  ω     98.00 158.00   0.50   24.57    --  105.75  15.00-120.00  120
 24  ω     99.00 161.00   0.50   24.57    --  105.75  15.00-150.00  124
 25  ω     51.00 109.00   0.50   24.57    --  105.75 -94.00  60.00  116
 26  ω     53.00  79.00   0.50   24.57    --  105.75 -61.00 150.00   52
 27  ω     46.00  72.00   0.50   24.57    --  105.75 -61.00 120.00   52
 28  ω     46.00 108.00   0.50   24.57    --  105.75 -94.00 120.00  124
 29  ω     39.00  67.00   0.50   24.57    --  105.75-125.00  60.00   56
 30  ω     31.00  94.00   0.50    6.14    --   49.62-125.00  90.00  126
 31  ω     34.00  62.00   0.50   24.57    --  105.75 -61.00 -30.00   56
 32  ω     37.00  87.00   0.50   24.57    --  105.75 -94.00 -60.00  100
 33  ω     38.00  87.00   0.50   24.57    --  105.75 -77.00-150.00   98
 34  ω     48.00 108.00   0.50   24.57    --  105.75 -94.00-180.00  120
 35  ω    -22.00   3.00   0.50    6.14    --   49.62 -19.00   0.00   50
 36  ω    -22.00   3.00   0.50    6.14    --   49.62 -19.00 -30.00   50
 37  ω      3.00  66.00   0.50    6.14    --   49.62 -75.00  98.00  126
 38  ω    -21.00   4.00   0.50    6.14    --   49.62 -19.00  90.00   50
 39  ω    -21.00   4.00   0.50    6.14    --   49.62 -19.00 120.00   50
 40  ω   -101.00 -73.00   0.50    6.14    --  -49.62-125.00  60.00   56
 41  ω   -114.00 -89.00   0.50    6.14    --  -49.62-125.00 120.00   50
 42  ω   -110.00 -85.00   0.50   24.57    --  -84.25 -75.00  98.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0712269000
_diffrn_orient_matrix_UB_12      -0.0787063000
_diffrn_orient_matrix_UB_13      -0.0860354000
_diffrn_orient_matrix_UB_21      -0.0963871000
_diffrn_orient_matrix_UB_22      0.0312513000
_diffrn_orient_matrix_UB_23      0.0256843000
_diffrn_orient_matrix_UB_31      0.0212951000
_diffrn_orient_matrix_UB_32      0.0840017000
_diffrn_orient_matrix_UB_33      -0.0622456000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_unetI/netI     0.0374
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18888
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        74.504
_diffrn_reflns_theta_max         78.878
_diffrn_reflns_theta_min         3.134
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    7.416
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70803
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
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    1.766
_exptl_crystal_description       block
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.105
_exptl_crystal_size_mid          0.059
_exptl_crystal_size_min          0.044
_refine_diff_density_max         1.181
_refine_diff_density_min         -1.133
_refine_diff_density_rms         0.170
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.287
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     969
_refine_ls_number_reflns         18888
_refine_ls_number_restraints     764
_refine_ls_restrained_S_all      1.281
_refine_ls_R_factor_all          0.1483
_refine_ls_R_factor_gt           0.1074
_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          0.2853
_refine_ls_wR_factor_ref         0.3316
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12885
_reflns_number_total             18888
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cs1c03037_si_002.cif
_cod_data_source_block           D
_cod_database_code               4518962
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_max   0.736
_shelx_estimated_absorpt_t_min   0.510
_reflns_odcompleteness_completeness 98.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.6067(19)
 0.3933(19)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups
3. Restrained distances
 Fe1-O8 \\sim Fe1-O8A
 with sigma of 0.01
 O8-S1 \\sim O8A-S1A
 with sigma of 0.01
 S1-O9 \\sim S1-O10 \\sim S1A-O9A \\sim S1A-O10A
 with sigma of 0.01
 O8-O9 \\sim O8-O10 \\sim O8A-O9A \\sim O8A-O10A
 with sigma of 0.02
 O9-O10 \\sim O9A-O10A
 with sigma of 0.02
 S1-C33 \\sim S1A-C33A
 with sigma of 0.01
 C33-F1 \\sim C33-F2 \\sim C33-F3 \\sim C33A-F1A \\sim C33A-F2A \\sim C33A-F3A
 with sigma of 0.01
 F1-F2 \\sim F2-F3 \\sim F3-F1 \\sim F1A-F2A \\sim F2A-F3A \\sim F3A-F1A
 with sigma of 0.02
 Fe2-O11 \\sim Fe2-O11A
 with sigma of 0.01
 O11-S2 \\sim O11A-S2A
 with sigma of 0.01
 S2-O12 \\sim S2-O13 \\sim S2A-O12A \\sim S2A-O13A
 with sigma of 0.01
 O11-O12 \\sim O11-O13 \\sim O11A-O12A \\sim O11A-O13A
 with sigma of 0.02
 O12-O13 \\sim O12A-O13A
 with sigma of 0.02
 S2-C34 \\sim S2A-C34A
 with sigma of 0.01
 C34-F4 \\sim C34-F5 \\sim C34-F6 \\sim C34A-F4A \\sim C34A-F5A \\sim C34A-F6A
 with sigma of 0.01
 F4-F5 \\sim F5-F6 \\sim F6-F4 \\sim F4A-F5A \\sim F5A-F6A \\sim F6A-F4A
 with sigma of 0.02
 S3-C35 \\sim S3-C35A
 with sigma of 0.01
 C35-F7 \\sim C35-F8 \\sim C35-F9 \\sim C35A-F7A \\sim C35A-F8A \\sim C35A-F9A
 with sigma of 0.01
 F7-F8 \\sim F8-F9 \\sim F9-F7 \\sim F7A-F8A \\sim F8A-F9A \\sim F9A-F7A
 with sigma of 0.02
 S4-O17 \\sim S4-O18 \\sim S4-O19 \\sim S4A-O17A \\sim S4A-O18A \\sim S4A-O19A
 with sigma of 0.01
 O17-O18 \\sim O18-O19 \\sim O19-O17 \\sim O17A-O18A \\sim O18A-O19A \\sim
O19A-O17A
 with sigma of 0.02
 S4-C36 \\sim S4A-C36A
 with sigma of 0.01
 C36-F10 \\sim C36-F11 \\sim C36-F12 \\sim C36A-F10A \\sim C36A-F11A \\sim
C36A-F12A
 with sigma of 0.01
 F10-F11 \\sim F11-F12 \\sim F12-F10 \\sim F10A-F11A \\sim F11A-F12A \\sim
F12A-F10A
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 1.2A with sigma of 0.02 and sigma
for terminal atoms of 0.04 within 1.2A
O11 \\sim O11A: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.004 within 2A
Uanis(O8) \\sim Ueq, Uanis(O8A) \\sim Ueq, Uanis(O9) \\sim Ueq, Uanis(O9A)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 S1, F1, F2, F3, O8, O9, O10, C33
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 S1A, F1A, F2A, F3A, O8A, O9A, O10A, C33A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 S2, F4, F5, F6, O11, O12, O13, C34
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 S2A, F4A, F5A, F6A, O11A, O12A, O13A, C34A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 S3, F7, F8, F9, C35
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 S3, F7A, F8A, F9A, C35A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 S4, F10, F11, F12, O17, O18, O19, C36
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 S4A, F10A, F11A, F12A, O17A, O18A, O19A, C36A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(S2A)=Sof(F4A)=Sof(F5A)=Sof(F6A)=Sof(O11A)=Sof(O12A)=Sof(O13A)=Sof(C34A)=1-
 FVAR(1)
 Sof(S2)=Sof(F4)=Sof(F5)=Sof(F6)=Sof(O11)=Sof(O12)=Sof(O13)=Sof(C34)=FVAR(1)
 Sof(F7A)=Sof(F8A)=Sof(F9A)=Sof(C35A)=1-FVAR(2)
 Sof(F7)=Sof(F8)=Sof(F9)=Sof(C35)=FVAR(2)
 Sof(S4A)=Sof(F10A)=Sof(F11A)=Sof(F12A)=Sof(O17A)=Sof(O18A)=Sof(O19A)=
 Sof(C36A)=1-FVAR(3)
 Sof(S4)=Sof(F10)=Sof(F11)=Sof(F12)=Sof(O17)=Sof(O18)=Sof(O19)=Sof(C36)=FVAR(3)
 Sof(S1A)=Sof(F1A)=Sof(F2A)=Sof(F3A)=Sof(O8A)=Sof(O9A)=Sof(O10A)=Sof(C33A)=1-
 FVAR(4)
 Sof(S1)=Sof(F1)=Sof(F2)=Sof(F3)=Sof(O8)=Sof(O9)=Sof(O10)=Sof(C33)=FVAR(4)
7.a Riding coordinates:
 O1(H1), O4(H4)
7.b Ternary CH refined with riding coordinates:
 C4(H4A), C6(H6), C20(H20), C22(H22)
7.c Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C3(H3A,H3B), C5(H5A,H5B), C17(H17A,H17B), C19(H19A,H19B)
7.d Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C10(H10), C11(H11), C13(H13), C14(H14), C15(H15), C16(H16),
 C26(H26), C27(H27), C29(H29), C30(H30), C31(H31), C32(H32)
;
_olex2_submission_original_sample_id jonon96
_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 3.773
_oxdiff_exptl_absorpt_empirical_full_min 0.294
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 0.30053(9) 0.67343(8) 0.15438(7) 0.0392(3) Uani 1 1 d D . . . .
Fe2 Fe 0.21659(9) 0.84931(9) 0.30657(8) 0.0416(3) Uani 1 1 d D . . . .
S1 S 0.56133(19) 0.7998(2) 0.22134(17) 0.0509(7) Uani 0.890(8) 1 d D U P A 1
F1 F 0.7275(7) 0.9322(6) 0.1821(7) 0.074(2) Uani 0.890(8) 1 d D U P A 1
F2 F 0.6312(6) 0.8238(7) 0.0628(5) 0.091(3) Uani 0.890(8) 1 d D U P A 1
F3 F 0.5804(6) 0.9470(6) 0.1210(7) 0.090(2) Uani 0.890(8) 1 d D U P A 1
O8 O 0.4543(5) 0.7694(6) 0.1647(6) 0.0464(18) Uani 0.890(8) 1 d D U P A 1
O9 O 0.5730(9) 0.8645(8) 0.3080(5) 0.080(3) Uani 0.890(8) 1 d D U P A 1
O10 O 0.6069(7) 0.7189(7) 0.2190(9) 0.095(3) Uani 0.890(8) 1 d D U P A 1
C33 C 0.6292(6) 0.8799(7) 0.1437(6) 0.059(2) Uani 0.890(8) 1 d D . P A 1
S1A S 0.5465(18) 0.851(2) 0.203(2) 0.102(9) Uani 0.110(8) 1 d D U P A 2
F1A F 0.740(6) 0.907(4) 0.204(4) 0.071(15) Uani 0.110(8) 1 d D U P A 2
F2A F 0.667(5) 0.781(5) 0.091(4) 0.120(18) Uani 0.110(8) 1 d D U P A 2
F3A F 0.691(6) 0.754(5) 0.232(6) 0.135(17) Uani 0.110(8) 1 d D U P A 2
O8A O 0.4627(14) 0.750(3) 0.183(4) 0.033(10) Uani 0.110(8) 1 d D U P A 2
O9A O 0.566(8) 0.900(5) 0.297(3) 0.084(17) Uani 0.110(8) 1 d D U P A 2
O10A O 0.540(6) 0.908(5) 0.131(4) 0.099(16) Uani 0.110(8) 1 d D U P A 2
C33A C 0.665(3) 0.818(4) 0.180(4) 0.093(14) Uani 0.110(8) 1 d D . P A 2
O1 O 0.1596(4) 0.5559(4) 0.1028(4) 0.0480(12) Uani 1 1 d . . . . .
H1 H 0.118885 0.515695 0.132339 0.072 Uiso 1 1 d R U . . .
O2 O 0.3828(4) 0.4103(4) 0.0453(4) 0.0476(12) Uani 1 1 d . . . . .
O3 O 0.3723(4) 0.5515(4) -0.1079(4) 0.0475(12) Uani 1 1 d . . . . .
O4 O 0.3318(4) 0.8829(5) 0.4266(4) 0.0521(13) Uani 1 1 d . . . . .
H4 H 0.355376 0.843794 0.459148 0.078 Uiso 1 1 d R U . . .
O5 O 0.0991(5) 0.9716(6) 0.5349(5) 0.0700(19) Uani 1 1 d . . . . .
O6 O 0.2054(6) 1.1487(5) 0.4245(5) 0.0693(18) Uani 1 1 d . . . . .
O7 O 0.2563(5) 0.7521(4) 0.2396(4) 0.0491(12) Uani 1 1 d . . . . .
N1 N 0.1799(5) 0.9709(5) 0.4010(5) 0.0503(15) Uani 1 1 d . . . . .
N2 N 0.0973(5) 0.7605(5) 0.3685(5) 0.0477(14) Uani 1 1 d . . . . .
N3 N 0.2964(5) 0.9900(5) 0.2643(5) 0.0494(14) Uani 1 1 d . . . . .
N4 N 0.3446(4) 0.5664(4) 0.0474(4) 0.0377(12) Uani 1 1 d . . . . .
N5 N 0.3602(5) 0.5825(5) 0.2381(4) 0.0427(13) Uani 1 1 d . . . . .
N6 N 0.2832(5) 0.7333(5) 0.0280(4) 0.0437(13) Uani 1 1 d . . . . .
C1 C 0.1479(6) 0.5008(7) 0.0079(6) 0.0519(18) Uani 1 1 d . . . . .
H1A H 0.127141 0.540907 -0.037331 0.062 Uiso 1 1 calc R U . . .
H1B H 0.092622 0.435280 -0.001308 0.062 Uiso 1 1 calc R U . . .
C2 C 0.2516(6) 0.4811(6) -0.0099(5) 0.0450(16) Uani 1 1 d . . . . .
C3 C 0.2689(6) 0.3858(6) 0.0250(7) 0.0524(18) Uani 1 1 d . . . . .
H3A H 0.238563 0.374881 0.081546 0.063 Uiso 1 1 calc R U . . .
H3B H 0.237978 0.324306 -0.023550 0.063 Uiso 1 1 calc R U . . .
C4 C 0.4155(5) 0.5140(5) 0.0940(5) 0.0400(15) Uani 1 1 d . . . . .
H4A H 0.488488 0.547601 0.087343 0.048 Uiso 1 1 calc R U . . .
C5 C 0.2683(7) 0.4827(7) -0.1130(6) 0.0535(19) Uani 1 1 d . . . . .
H5A H 0.262654 0.413800 -0.145087 0.064 Uiso 1 1 calc R U . . .
H5B H 0.215844 0.507361 -0.147296 0.064 Uiso 1 1 calc R U . . .
C6 C 0.3905(6) 0.6244(6) -0.0239(5) 0.0415(15) Uani 1 1 d . . . . .
H6 H 0.466589 0.657134 -0.002354 0.050 Uiso 1 1 calc R U . . .
C7 C 0.4089(6) 0.5184(6) 0.1977(5) 0.0440(16) Uani 1 1 d . . . . .
C8 C 0.4526(7) 0.4589(7) 0.2497(6) 0.056(2) Uani 1 1 d . . . . .
H8 H 0.486142 0.415030 0.220944 0.068 Uiso 1 1 calc R U . . .
C9 C 0.4465(9) 0.4642(9) 0.3450(7) 0.067(2) Uani 1 1 d . . . . .
H9 H 0.474307 0.423249 0.380678 0.080 Uiso 1 1 calc R U . . .
C10 C 0.3981(9) 0.5322(9) 0.3859(7) 0.066(2) Uani 1 1 d . . . . .
H10 H 0.393543 0.537959 0.449998 0.079 Uiso 1 1 calc R U . . .
C11 C 0.3575(7) 0.5901(7) 0.3318(5) 0.0500(18) Uani 1 1 d . . . . .
H11 H 0.326650 0.636752 0.360212 0.060 Uiso 1 1 calc R U . . .
C12 C 0.3358(6) 0.7068(6) -0.0392(5) 0.0443(16) Uani 1 1 d . . . . .
C13 C 0.3435(7) 0.7526(7) -0.1177(6) 0.0522(18) Uani 1 1 d . . . . .
H13 H 0.381334 0.733430 -0.162913 0.063 Uiso 1 1 calc R U . . .
C14 C 0.2948(8) 0.8269(8) -0.1288(6) 0.060(2) Uani 1 1 d . . . . .
H14 H 0.298582 0.858387 -0.181901 0.072 Uiso 1 1 calc R U . . .
C15 C 0.2395(8) 0.8549(8) -0.0596(6) 0.061(2) Uani 1 1 d . . . . .
H15 H 0.206332 0.905563 -0.065761 0.073 Uiso 1 1 calc R U . . .
C16 C 0.2346(7) 0.8068(7) 0.0174(6) 0.0517(18) Uani 1 1 d . . . . .
H16 H 0.197237 0.824932 0.063430 0.062 Uiso 1 1 calc R U . . .
C17 C 0.3608(7) 0.9838(7) 0.4811(6) 0.055(2) Uani 1 1 d . . . . .
H17A H 0.408872 1.031590 0.451178 0.066 Uiso 1 1 calc R U . . .
H17B H 0.396997 0.984385 0.543827 0.066 Uiso 1 1 calc R U . . .
C18 C 0.2626(7) 1.0184(7) 0.4893(6) 0.058(2) Uani 1 1 d . . . . .
C19 C 0.2063(8) 0.9736(10) 0.5677(7) 0.070(3) Uani 1 1 d . . . . .
H19A H 0.210919 0.904636 0.571361 0.084 Uiso 1 1 calc R U . . .
H19B H 0.234993 1.017975 0.629122 0.084 Uiso 1 1 calc R U . . .
C20 C 0.0798(6) 0.9293(7) 0.4392(6) 0.054(2) Uani 1 1 d . . . . .
H20 H 0.023195 0.950969 0.406315 0.065 Uiso 1 1 calc R U . . .
C21 C 0.2838(8) 1.1365(8) 0.4973(7) 0.067(3) Uani 1 1 d . . . . .
C22 C 0.1797(7) 1.0597(6) 0.3518(6) 0.057(2) Uani 1 1 d . . . . .
H22 H 0.108943 1.048218 0.315805 0.068 Uiso 1 1 calc R U . . .
C23 C 0.0473(7) 0.8103(8) 0.4235(6) 0.059(2) Uani 1 1 d . . . . .
C24 C -0.0348(9) 0.7573(10) 0.4640(8) 0.080(3) Uani 1 1 d . . . . .
C25 C -0.0681(11) 0.6494(11) 0.4448(10) 0.094(4) Uani 1 1 d . . . . .
C26 C -0.0161(9) 0.5986(10) 0.3877(9) 0.080(3) Uani 1 1 d . . . . .
H26 H -0.036835 0.526664 0.373709 0.096 Uiso 1 1 calc R U . . .
C27 C 0.0672(7) 0.6565(7) 0.3516(7) 0.056(2) Uani 1 1 d . . . . .
H27 H 0.103594 0.622463 0.314660 0.067 Uiso 1 1 calc R U . . .
C28 C 0.2581(7) 1.0693(6) 0.2853(6) 0.0546(19) Uani 1 1 d . . . . .
C29 C 0.2860(9) 1.1567(8) 0.2410(8) 0.070(3) Uani 1 1 d . . . . .
H29 H 0.259607 1.211971 0.255408 0.084 Uiso 1 1 calc R U . . .
C30 C 0.3526(10) 1.1584(8) 0.1767(9) 0.078(3) Uani 1 1 d . . . . .
H30 H 0.370080 1.214642 0.145879 0.093 Uiso 1 1 calc R U . . .
C31 C 0.3938(8) 1.0787(7) 0.1569(8) 0.069(2) Uani 1 1 d . . . . .
H31 H 0.439631 1.080065 0.113495 0.082 Uiso 1 1 calc R U . . .
C32 C 0.3650(7) 0.9955(7) 0.2037(7) 0.058(2) Uani 1 1 d . . . . .
H32 H 0.394365 0.941796 0.192738 0.070 Uiso 1 1 calc R U . . .
S2 S -0.0197(4) 0.8210(4) 0.1765(4) 0.0498(12) Uani 0.700(16) 1 d D U P B 1
F4 F -0.1288(10) 0.8726(15) 0.0379(14) 0.096(6) Uani 0.700(16) 1 d D U P B 1
F5 F 0.0361(11) 0.9150(13) 0.0318(10) 0.090(4) Uani 0.700(16) 1 d D U P B 1
F6 F -0.0210(12) 0.9945(8) 0.1398(8) 0.089(4) Uani 0.700(16) 1 d D U P B 1
O11 O 0.0960(7) 0.8536(10) 0.2032(9) 0.0516(18) Uani 0.700(16) 1 d D U P B 1
O12 O -0.0709(9) 0.8535(14) 0.2479(7) 0.089(4) Uani 0.700(16) 1 d D U P B 1
O13 O -0.0613(12) 0.7182(7) 0.1288(10) 0.092(5) Uani 0.700(16) 1 d D U P B 1
C34 C -0.0333(10) 0.9025(9) 0.0901(8) 0.057(3) Uani 0.700(16) 1 d D U P B 1
S2A S -0.0043(10) 0.8039(9) 0.1477(10) 0.052(3) Uani 0.300(16) 1 d D U P B 2
F4A F -0.1258(16) 0.894(3) 0.049(3) 0.064(7) Uani 0.300(16) 1 d D U P B 2
F5A F 0.030(2) 0.9950(18) 0.109(2) 0.089(8) Uani 0.300(16) 1 d D U P B 2
F6A F 0.010(3) 0.856(3) 0.011(2) 0.098(10) Uani 0.300(16) 1 d D U P B 2
O11A O 0.0959(15) 0.864(2) 0.210(2) 0.052(2) Uani 0.300(16) 1 d D U P B 2
O12A O -0.0883(16) 0.773(2) 0.197(2) 0.078(8) Uani 0.300(16) 1 d D U P B 2
O13A O 0.006(3) 0.7259(17) 0.0794(17) 0.081(8) Uani 0.300(16) 1 d D . P B 2
C34A C -0.0279(19) 0.8982(16) 0.0796(17) 0.058(6) Uani 0.300(16) 1 d D U P B 2
S3 S 0.38518(19) 0.75622(18) 0.61686(15) 0.0570(5) Uani 1 1 d D . . . .
O14 O 0.4061(6) 0.7630(6) 0.5224(4) 0.0659(17) Uani 1 1 d . . . . .
O15 O 0.4534(6) 0.7154(6) 0.6725(5) 0.0745(19) Uani 1 1 d . . . . .
O16 O 0.3648(8) 0.8452(6) 0.6641(5) 0.080(2) Uani 1 1 d . . . . .
F7 F 0.227(2) 0.635(2) 0.6745(13) 0.101(7) Uani 0.65(5) 1 d D U P C 1
F8 F 0.1851(12) 0.705(2) 0.5584(13) 0.097(6) Uani 0.65(5) 1 d D U P C 1
F9 F 0.2492(16) 0.5797(17) 0.5359(14) 0.091(5) Uani 0.65(5) 1 d D U P C 1
C35 C 0.2553(13) 0.6637(13) 0.5959(11) 0.077(4) Uani 0.65(5) 1 d D U P C 1
F7A F 0.233(3) 0.636(3) 0.6840(18) 0.073(8) Uani 0.35(5) 1 d D U P C 2
F8A F 0.186(3) 0.647(5) 0.542(2) 0.123(11) Uani 0.35(5) 1 d D U P C 2
F9A F 0.286(4) 0.557(2) 0.571(4) 0.101(12) Uani 0.35(5) 1 d D U P C 2
C35A C 0.269(2) 0.645(2) 0.603(2) 0.082(8) Uani 0.35(5) 1 d D U P C 2
S4 S 0.1057(3) 0.3813(2) 0.2644(2) 0.0593(10) Uani 0.734(7) 1 d D U P D 1
F10 F -0.0844(7) 0.2682(8) 0.2718(7) 0.085(3) Uani 0.734(7) 1 d D U P D 1
F11 F 0.0395(7) 0.1985(6) 0.3025(6) 0.078(2) Uani 0.734(7) 1 d D . P D 1
F12 F -0.0153(8) 0.2074(8) 0.1591(7) 0.090(3) Uani 0.734(7) 1 d D U P D 1
O17 O 0.1924(7) 0.3556(8) 0.2318(7) 0.073(3) Uani 0.734(7) 1 d D . P D 1
O18 O 0.0565(8) 0.4359(8) 0.2030(7) 0.069(3) Uani 0.734(7) 1 d D U P D 1
O19 O 0.1183(9) 0.4229(8) 0.3623(6) 0.078(3) Uani 0.734(7) 1 d D . P D 1
C36 C 0.0054(9) 0.2570(10) 0.2475(6) 0.062(3) Uani 0.734(7) 1 d D U P D 1
S4A S 0.0196(11) 0.3629(10) 0.2098(11) 0.111(6) Uani 0.266(7) 1 d D U P D 2
F10A F 0.114(2) 0.281(3) 0.334(3) 0.21(2) Uani 0.266(7) 1 d D . P D 2
F11A F -0.056(3) 0.207(3) 0.280(3) 0.154(12) Uani 0.266(7) 1 d D U P D 2
F12A F 0.001(4) 0.367(3) 0.362(3) 0.20(2) Uani 0.266(7) 1 d D . P D 2
O17A O -0.0755(16) 0.386(2) 0.179(2) 0.102(10) Uani 0.266(7) 1 d D . P D 2
O18A O 0.1140(19) 0.449(2) 0.228(3) 0.109(12) Uani 0.266(7) 1 d D U P D 2
O19A O 0.030(3) 0.277(3) 0.146(4) 0.168(16) Uani 0.266(7) 1 d D U P D 2
C36A C 0.022(2) 0.293(2) 0.306(2) 0.106(8) Uani 0.266(7) 1 d D U P D 2
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
O8 Fe1 N4 85.2(3) . . ?
O8 Fe1 N5 88.8(3) . . ?
O8 Fe1 N6 80.4(3) . . ?
O8A Fe1 N4 83.6(15) . . ?
O8A Fe1 N6 91.4(15) . . ?
O1 Fe1 O8 160.9(3) . . ?
O1 Fe1 O8A 159.2(14) . . ?
O1 Fe1 N4 76.5(2) . . ?
O1 Fe1 N5 92.6(2) . . ?
O1 Fe1 N6 89.6(2) . . ?
O7 Fe1 O8 98.9(3) . . ?
O7 Fe1 O8A 100.3(16) . . ?
O7 Fe1 O1 99.5(2) . . ?
O7 Fe1 N4 175.9(2) . . ?
O7 Fe1 N5 101.8(2) . . ?
O7 Fe1 N6 105.3(2) . . ?
N5 Fe1 O8A 77.0(13) . . ?
N5 Fe1 N4 77.7(2) . . ?
N5 Fe1 N6 152.0(2) . . ?
N6 Fe1 N4 75.7(2) . . ?
O4 Fe2 N1 76.3(2) . . ?
O4 Fe2 N2 94.4(3) . . ?
O4 Fe2 N3 90.4(3) . . ?
O4 Fe2 O11 164.3(4) . . ?
O7 Fe2 O4 98.1(2) . . ?
O7 Fe2 N1 174.4(3) . . ?
O7 Fe2 N2 101.9(3) . . ?
O7 Fe2 N3 104.8(3) . . ?
O7 Fe2 O11 97.2(5) . . ?
O7 Fe2 O11A 101.5(10) . . ?
N2 Fe2 N1 78.6(3) . . ?
N2 Fe2 N3 151.9(3) . . ?
N3 Fe2 N1 75.7(3) . . ?
O11 Fe2 N1 88.5(5) . . ?
O11 Fe2 N2 86.4(4) . . ?
O11 Fe2 N3 81.9(4) . . ?
O11A Fe2 O4 159.9(9) . . ?
O11A Fe2 N1 84.2(10) . . ?
O11A Fe2 N2 86.5(8) . . ?
O11A Fe2 N3 79.9(7) . . ?
O8 S1 C33 97.5(4) . . ?
O9 S1 O8 113.7(5) . . ?
O9 S1 O10 118.5(7) . . ?
O9 S1 C33 106.9(5) . . ?
O10 S1 O8 113.5(5) . . ?
O10 S1 C33 103.5(5) . . ?
S1 O8 Fe1 143.1(5) . . ?
F1 C33 S1 112.7(7) . . ?
F1 C33 F2 107.4(8) . . ?
F1 C33 F3 107.7(8) . . ?
F2 C33 S1 111.5(7) . . ?
F2 C33 F3 105.7(8) . . ?
F3 C33 S1 111.5(6) . . ?
O8A S1A C33A 104(2) . . ?
O9A S1A O8A 113.1(18) . . ?
O9A S1A O10A 119(2) . . ?
O9A S1A C33A 107(5) . . ?
O10A S1A O8A 113.0(18) . . ?
O10A S1A C33A 97(5) . . ?
S1A O8A Fe1 146(3) . . ?
F1A C33A S1A 103(4) . . ?
F1A C33A F3A 107.5(19) . . ?
F2A C33A S1A 117(5) . . ?
F2A C33A F1A 106.9(19) . . ?
F2A C33A F3A 107.0(19) . . ?
F3A C33A S1A 114(5) . . ?
Fe1 O1 H1 130.0 . . ?
C1 O1 Fe1 116.6(4) . . ?
C1 O1 H1 107.5 . . ?
C4 O2 C3 103.0(5) . . ?
C6 O3 C5 105.3(5) . . ?
Fe2 O4 H4 131.8 . . ?
C17 O4 Fe2 117.1(5) . . ?
C17 O4 H4 109.0 . . ?
C20 O5 C19 104.3(6) . . ?
C22 O6 C21 106.5(6) . . ?
Fe2 O7 Fe1 167.5(3) . . ?
C18 N1 Fe2 113.5(4) . . ?
C20 N1 Fe2 112.2(5) . . ?
C20 N1 C18 103.7(6) . . ?
C22 N1 Fe2 109.7(5) . . ?
C22 N1 C18 104.0(7) . . ?
C22 N1 C20 113.5(6) . . ?
C23 N2 Fe2 118.0(6) . . ?
C23 N2 C27 119.6(7) . . ?
C27 N2 Fe2 122.4(5) . . ?
C28 N3 Fe2 115.6(6) . . ?
C28 N3 C32 119.7(8) . . ?
C32 N3 Fe2 123.3(6) . . ?
C2 N4 Fe1 113.7(4) . . ?
C4 N4 Fe1 111.0(4) . . ?
C4 N4 C2 105.8(5) . . ?
C6 N4 Fe1 109.1(4) . . ?
C6 N4 C2 104.0(5) . . ?
C6 N4 C4 113.2(5) . . ?
C7 N5 Fe1 118.3(5) . . ?
C7 N5 C11 118.9(6) . . ?
C11 N5 Fe1 122.7(5) . . ?
C12 N6 Fe1 117.0(5) . . ?
C12 N6 C16 119.0(7) . . ?
C16 N6 Fe1 123.4(5) . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 C2 110.8(6) . . ?
H1A C1 H1B 108.1 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
N4 C2 C1 110.5(6) . . ?
N4 C2 C3 102.0(6) . . ?
N4 C2 C5 104.1(6) . . ?
C1 C2 C5 112.8(7) . . ?
C3 C2 C1 114.2(7) . . ?
C3 C2 C5 112.2(6) . . ?
O2 C3 C2 103.6(6) . . ?
O2 C3 H3A 111.0 . . ?
O2 C3 H3B 111.0 . . ?
C2 C3 H3A 111.0 . . ?
C2 C3 H3B 111.0 . . ?
H3A C3 H3B 109.0 . . ?
O2 C4 N4 106.6(5) . . ?
O2 C4 H4A 109.4 . . ?
O2 C4 C7 110.8(6) . . ?
N4 C4 H4A 109.4 . . ?
N4 C4 C7 111.3(5) . . ?
C7 C4 H4A 109.4 . . ?
O3 C5 C2 106.0(6) . . ?
O3 C5 H5A 110.5 . . ?
O3 C5 H5B 110.5 . . ?
C2 C5 H5A 110.5 . . ?
C2 C5 H5B 110.5 . . ?
H5A C5 H5B 108.7 . . ?
O3 C6 N4 106.5(6) . . ?
O3 C6 H6 110.1 . . ?
O3 C6 C12 110.9(6) . . ?
N4 C6 H6 110.1 . . ?
N4 C6 C12 109.1(5) . . ?
C12 C6 H6 110.1 . . ?
N5 C7 C4 118.4(6) . . ?
N5 C7 C8 121.0(7) . . ?
C8 C7 C4 120.6(6) . . ?
C7 C8 H8 120.1 . . ?
C7 C8 C9 119.9(7) . . ?
C9 C8 H8 120.1 . . ?
C8 C9 H9 120.8 . . ?
C8 C9 C10 118.4(8) . . ?
C10 C9 H9 120.8 . . ?
C9 C10 H10 120.3 . . ?
C11 C10 C9 119.4(8) . . ?
C11 C10 H10 120.3 . . ?
N5 C11 C10 122.3(7) . . ?
N5 C11 H11 118.8 . . ?
C10 C11 H11 118.8 . . ?
N6 C12 C6 117.3(6) . . ?
N6 C12 C13 122.2(7) . . ?
C13 C12 C6 120.5(6) . . ?
C12 C13 H13 120.4 . . ?
C14 C13 C12 119.2(7) . . ?
C14 C13 H13 120.4 . . ?
C13 C14 H14 120.4 . . ?
C13 C14 C15 119.2(8) . . ?
C15 C14 H14 120.4 . . ?
C14 C15 H15 120.4 . . ?
C16 C15 C14 119.2(8) . . ?
C16 C15 H15 120.4 . . ?
N6 C16 C15 121.3(7) . . ?
N6 C16 H16 119.3 . . ?
C15 C16 H16 119.3 . . ?
O4 C17 H17A 109.6 . . ?
O4 C17 H17B 109.6 . . ?
O4 C17 C18 110.1(7) . . ?
H17A C17 H17B 108.1 . . ?
C18 C17 H17A 109.6 . . ?
C18 C17 H17B 109.6 . . ?
N1 C18 C17 110.2(6) . . ?
N1 C18 C19 102.6(7) . . ?
N1 C18 C21 105.0(7) . . ?
C17 C18 C19 111.2(8) . . ?
C17 C18 C21 113.5(8) . . ?
C19 C18 C21 113.5(7) . . ?
O5 C19 C18 101.3(8) . . ?
O5 C19 H19A 111.5 . . ?
O5 C19 H19B 111.5 . . ?
C18 C19 H19A 111.5 . . ?
C18 C19 H19B 111.5 . . ?
H19A C19 H19B 109.3 . . ?
O5 C20 N1 107.5(7) . . ?
O5 C20 H20 109.3 . . ?
O5 C20 C23 111.2(8) . . ?
N1 C20 H20 109.3 . . ?
N1 C20 C23 110.2(6) . . ?
C23 C20 H20 109.3 . . ?
O6 C21 C18 105.3(7) . . ?
O6 C22 N1 106.1(7) . . ?
O6 C22 H22 109.5 . . ?
O6 C22 C28 112.5(8) . . ?
N1 C22 H22 109.5 . . ?
N1 C22 C28 109.6(6) . . ?
C28 C22 H22 109.5 . . ?
N2 C23 C20 119.0(8) . . ?
N2 C23 C24 121.5(9) . . ?
C24 C23 C20 119.4(7) . . ?
C23 C24 C25 119.1(9) . . ?
C26 C25 C24 118.9(10) . . ?
C25 C26 H26 120.5 . . ?
C27 C26 C25 118.9(11) . . ?
C27 C26 H26 120.5 . . ?
N2 C27 C26 121.9(8) . . ?
N2 C27 H27 119.0 . . ?
C26 C27 H27 119.0 . . ?
N3 C28 C22 118.3(8) . . ?
N3 C28 C29 120.4(9) . . ?
C29 C28 C22 121.2(8) . . ?
C28 C29 H29 120.7 . . ?
C30 C29 C28 118.7(9) . . ?
C30 C29 H29 120.7 . . ?
C29 C30 H30 119.5 . . ?
C31 C30 C29 121.1(10) . . ?
C31 C30 H30 119.5 . . ?
C30 C31 H31 121.1 . . ?
C30 C31 C32 117.8(10) . . ?
C32 C31 H31 121.1 . . ?
N3 C32 C31 122.3(8) . . ?
N3 C32 H32 118.8 . . ?
C31 C32 H32 118.8 . . ?
O11 S2 C34 99.8(6) . . ?
O12 S2 O11 113.7(8) . . ?
O12 S2 O13 117.4(10) . . ?
O12 S2 C34 103.7(7) . . ?
O13 S2 O11 112.8(8) . . ?
O13 S2 C34 107.0(7) . . ?
S2 O11 Fe2 142.2(9) . . ?
F4 C34 S2 112.6(13) . . ?
F4 C34 F5 107.7(11) . . ?
F5 C34 S2 116.7(10) . . ?
F6 C34 S2 105.5(9) . . ?
F6 C34 F4 106.6(10) . . ?
F6 C34 F5 107.1(11) . . ?
O11A S2A C34A 100.8(12) . . ?
O12A S2A O11A 113.7(14) . . ?
O12A S2A O13A 115.0(16) . . ?
O12A S2A C34A 108.9(15) . . ?
O13A S2A O11A 113.3(14) . . ?
O13A S2A C34A 103.4(15) . . ?
S2A O11A Fe2 142.2(16) . . ?
F4A C34A S2A 119(3) . . ?
F4A C34A F5A 109.9(15) . . ?
F4A C34A F6A 109.4(15) . . ?
F5A C34A S2A 117.9(18) . . ?
F5A C34A F6A 109.5(16) . . ?
F6A C34A S2A 89(2) . . ?
O14 S3 C35 102.7(6) . . ?
O14 S3 C35A 105.3(9) . . ?
O15 S3 O14 114.8(4) . . ?
O15 S3 O16 115.4(5) . . ?
O15 S3 C35 106.9(7) . . ?
O15 S3 C35A 95.9(14) . . ?
O16 S3 O14 114.2(4) . . ?
O16 S3 C35 100.5(7) . . ?
O16 S3 C35A 108.9(11) . . ?
F7 C35 S3 112.5(16) . . ?
F7 C35 F8 107.5(13) . . ?
F8 C35 S3 109.6(12) . . ?
F9 C35 S3 111.8(12) . . ?
F9 C35 F7 107.9(12) . . ?
F9 C35 F8 107.4(12) . . ?
F7A C35A S3 112(2) . . ?
F7A C35A F8A 105.1(15) . . ?
F8A C35A S3 115(2) . . ?
F9A C35A S3 112.4(18) . . ?
F9A C35A F7A 106.9(15) . . ?
F9A C35A F8A 104.6(16) . . ?
O17 S4 O18 113.5(6) . . ?
O17 S4 O19 117.7(7) . . ?
O17 S4 C36 103.3(5) . . ?
O18 S4 C36 102.2(6) . . ?
O19 S4 O18 113.2(6) . . ?
O19 S4 C36 104.7(5) . . ?
F10 C36 S4 110.9(8) . . ?
F11 C36 S4 108.8(8) . . ?
F11 C36 F10 108.2(9) . . ?
F12 C36 S4 112.3(8) . . ?
F12 C36 F10 108.6(10) . . ?
F12 C36 F11 107.9(9) . . ?
O17A S4A O18A 114.9(14) . . ?
O17A S4A O19A 111.4(15) . . ?
O17A S4A C36A 117.8(17) . . ?
O18A S4A O19A 111.2(15) . . ?
O18A S4A C36A 108.5(19) . . ?
O19A S4A C36A 91(3) . . ?
F10A C36A S4A 114(2) . . ?
F10A C36A F11A 114.4(16) . . ?
F10A C36A F12A 113.8(18) . . ?
F11A C36A S4A 107(2) . . ?
F11A C36A F12A 115.0(17) . . ?
F12A C36A S4A 91(3) . . ?
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 O8 2.084(6) . ?
Fe1 O8A 2.089(14) . ?
Fe1 O1 2.079(5) . ?
Fe1 O7 1.791(5) . ?
Fe1 N4 2.233(5) . ?
Fe1 N5 2.089(6) . ?
Fe1 N6 2.114(6) . ?
Fe2 O4 2.074(6) . ?
Fe2 O7 1.779(5) . ?
Fe2 N1 2.210(6) . ?
Fe2 N2 2.100(7) . ?
Fe2 N3 2.135(7) . ?
Fe2 O11 2.074(7) . ?
Fe2 O11A 2.072(12) . ?
S1 O8 1.473(7) . ?
S1 O9 1.396(7) . ?
S1 O10 1.403(8) . ?
S1 C33 1.824(10) . ?
F1 C33 1.315(9) . ?
F2 C33 1.317(8) . ?
F3 C33 1.319(9) . ?
S1A O8A 1.479(15) . ?
S1A O9A 1.396(13) . ?
S1A O10A 1.397(13) . ?
S1A C33A 1.819(17) . ?
F1A C33A 1.316(13) . ?
F2A C33A 1.314(12) . ?
F3A C33A 1.316(13) . ?
O1 H1 0.8593 . ?
O1 C1 1.439(9) . ?
O2 C3 1.448(9) . ?
O2 C4 1.416(8) . ?
O3 C5 1.433(10) . ?
O3 C6 1.410(8) . ?
O4 H4 0.8550 . ?
O4 C17 1.415(10) . ?
O5 C19 1.443(11) . ?
O5 C20 1.386(9) . ?
O6 C21 1.449(11) . ?
O6 C22 1.425(9) . ?
N1 C18 1.512(10) . ?
N1 C20 1.508(11) . ?
N1 C22 1.489(12) . ?
N2 C23 1.337(9) . ?
N2 C27 1.344(11) . ?
N3 C28 1.339(10) . ?
N3 C32 1.342(11) . ?
N4 C2 1.502(9) . ?
N4 C4 1.489(9) . ?
N4 C6 1.477(9) . ?
N5 C7 1.347(8) . ?
N5 C11 1.351(10) . ?
N6 C12 1.339(9) . ?
N6 C16 1.355(10) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.533(10) . ?
C2 C3 1.525(12) . ?
C2 C5 1.537(12) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9800 . ?
C4 C7 1.507(10) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6 0.9800 . ?
C6 C12 1.531(10) . ?
C7 C8 1.374(11) . ?
C8 H8 0.9300 . ?
C8 C9 1.382(13) . ?
C9 H9 0.9300 . ?
C9 C10 1.386(12) . ?
C10 H10 0.9300 . ?
C10 C11 1.355(13) . ?
C11 H11 0.9300 . ?
C12 C13 1.371(11) . ?
C13 H13 0.9300 . ?
C13 C14 1.367(12) . ?
C14 H14 0.9300 . ?
C14 C15 1.392(12) . ?
C15 H15 0.9300 . ?
C15 C16 1.367(12) . ?
C16 H16 0.9300 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.529(10) . ?
C18 C19 1.543(15) . ?
C18 C21 1.547(14) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20 0.9800 . ?
C20 C23 1.539(14) . ?
C22 H22 0.9800 . ?
C22 C28 1.503(13) . ?
C23 C24 1.384(14) . ?
C24 C25 1.394(18) . ?
C25 C26 1.382(16) . ?
C26 H26 0.9300 . ?
C26 C27 1.382(13) . ?
C27 H27 0.9300 . ?
C28 C29 1.414(15) . ?
C29 H29 0.9300 . ?
C29 C30 1.366(17) . ?
C30 H30 0.9300 . ?
C30 C31 1.366(15) . ?
C31 H31 0.9300 . ?
C31 C32 1.391(14) . ?
C32 H32 0.9300 . ?
S2 O11 1.470(9) . ?
S2 O12 1.400(9) . ?
S2 O13 1.401(9) . ?
S2 C34 1.808(11) . ?
F4 C34 1.321(9) . ?
F5 C34 1.325(10) . ?
F6 C34 1.317(9) . ?
S2A O11A 1.467(12) . ?
S2A O12A 1.401(11) . ?
S2A O13A 1.402(12) . ?
S2A C34A 1.796(14) . ?
F4A C34A 1.310(11) . ?
F5A C34A 1.311(11) . ?
F6A C34A 1.314(11) . ?
S3 O14 1.439(7) . ?
S3 O15 1.418(7) . ?
S3 O16 1.425(7) . ?
S3 C35 1.802(16) . ?
S3 C35A 1.813(18) . ?
F7 C35 1.320(11) . ?
F8 C35 1.322(11) . ?
F9 C35 1.318(11) . ?
F7A C35A 1.329(12) . ?
F8A C35A 1.330(12) . ?
F9A C35A 1.327(12) . ?
S4 O17 1.420(8) . ?
S4 O18 1.445(8) . ?
S4 O19 1.422(8) . ?
S4 C36 1.811(14) . ?
F10 C36 1.338(10) . ?
F11 C36 1.329(10) . ?
F12 C36 1.319(10) . ?
S4A O17A 1.429(11) . ?
S4A O18A 1.435(11) . ?
S4A O19A 1.446(12) . ?
S4A C36A 1.792(19) . ?
F10A C36A 1.306(12) . ?
F11A C36A 1.310(12) . ?
F12A C36A 1.314(12) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1 H1 O18 0.86 1.72 2.568(12) 170.6 . yes
O1 H1 O18A 0.86 1.75 2.50(3) 145.1 . yes
O4 H4 O14 0.85 1.75 2.602(8) 177.9 . yes
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 C1 C2 40.3(8) . . . . ?
Fe1 N4 C2 C1 10.2(8) . . . . ?
Fe1 N4 C2 C3 -111.6(5) . . . . ?
Fe1 N4 C2 C5 131.6(5) . . . . ?
Fe1 N4 C4 O2 140.1(4) . . . . ?
Fe1 N4 C4 C7 19.1(7) . . . . ?
Fe1 N4 C6 O3 -153.8(4) . . . . ?
Fe1 N4 C6 C12 -34.1(6) . . . . ?
Fe1 N5 C7 C4 -1.3(9) . . . . ?
Fe1 N5 C7 C8 178.1(7) . . . . ?
Fe1 N5 C11 C10 -178.8(8) . . . . ?
Fe1 N6 C12 C6 8.3(9) . . . . ?
Fe1 N6 C12 C13 -170.1(6) . . . . ?
Fe1 N6 C16 C15 169.6(7) . . . . ?
Fe2 O4 C17 C18 41.4(9) . . . . ?
Fe2 N1 C18 C17 10.7(10) . . . . ?
Fe2 N1 C18 C19 -107.7(6) . . . . ?
Fe2 N1 C18 C21 133.3(6) . . . . ?
Fe2 N1 C20 O5 136.4(6) . . . . ?
Fe2 N1 C20 C23 15.0(8) . . . . ?
Fe2 N1 C22 O6 -153.4(5) . . . . ?
Fe2 N1 C22 C28 -31.7(8) . . . . ?
Fe2 N2 C23 C20 -0.4(10) . . . . ?
Fe2 N2 C23 C24 177.6(8) . . . . ?
Fe2 N2 C27 C26 -175.6(9) . . . . ?
Fe2 N3 C28 C22 12.0(10) . . . . ?
Fe2 N3 C28 C29 -164.1(7) . . . . ?
Fe2 N3 C32 C31 161.8(8) . . . . ?
O8 Fe1 O7 Fe2 64.5(18) . . . . ?
O8 S1 C33 F1 170.8(7) . . . . ?
O8 S1 C33 F2 -68.3(7) . . . . ?
O8 S1 C33 F3 49.6(7) . . . . ?
O9 S1 O8 Fe1 -75.2(10) . . . . ?
O9 S1 C33 F1 53.2(9) . . . . ?
O9 S1 C33 F2 174.0(8) . . . . ?
O9 S1 C33 F3 -68.1(9) . . . . ?
O10 S1 O8 Fe1 64.2(10) . . . . ?
O10 S1 C33 F1 -72.7(8) . . . . ?
O10 S1 C33 F2 48.2(8) . . . . ?
O10 S1 C33 F3 166.0(8) . . . . ?
C33 S1 O8 Fe1 172.6(8) . . . . ?
O8A Fe1 O7 Fe2 76(2) . . . . ?
O8A S1A C33A F1A -175(4) . . . . ?
O8A S1A C33A F2A 67(4) . . . . ?
O8A S1A C33A F3A -59(4) . . . . ?
O9A S1A O8A Fe1 82(8) . . . . ?
O9A S1A C33A F1A -55(4) . . . . ?
O9A S1A C33A F2A -173(4) . . . . ?
O9A S1A C33A F3A 61(4) . . . . ?
O10A S1A O8A Fe1 -57(8) . . . . ?
O10A S1A C33A F1A 69(4) . . . . ?
O10A S1A C33A F2A -49(4) . . . . ?
O10A S1A C33A F3A -175(4) . . . . ?
C33A S1A O8A Fe1 -162(6) . . . . ?
O1 Fe1 O7 Fe2 -110.0(17) . . . . ?
O1 C1 C2 N4 -30.8(9) . . . . ?
O1 C1 C2 C3 83.5(8) . . . . ?
O1 C1 C2 C5 -146.9(7) . . . . ?
O2 C4 C7 N5 -131.1(7) . . . . ?
O2 C4 C7 C8 49.5(10) . . . . ?
O3 C6 C12 N6 135.6(7) . . . . ?
O3 C6 C12 C13 -46.0(10) . . . . ?
O4 Fe2 O7 Fe1 -118.5(17) . . . . ?
O4 C17 C18 N1 -31.7(11) . . . . ?
O4 C17 C18 C19 81.3(9) . . . . ?
O4 C17 C18 C21 -149.2(8) . . . . ?
O5 C20 C23 N2 -129.3(8) . . . . ?
O5 C20 C23 C24 52.7(11) . . . . ?
O6 C22 C28 N3 132.0(8) . . . . ?
O6 C22 C28 C29 -51.9(11) . . . . ?
N1 C18 C19 O5 -36.1(8) . . . . ?
N1 C18 C21 O6 7.4(10) . . . . ?
N1 C20 C23 N2 -10.1(11) . . . . ?
N1 C20 C23 C24 171.9(9) . . . . ?
N1 C22 C28 N3 14.2(10) . . . . ?
N1 C22 C28 C29 -169.8(8) . . . . ?
N2 Fe2 O7 Fe1 145.2(17) . . . . ?
N2 C23 C24 C25 -1.8(18) . . . . ?
N3 Fe2 O7 Fe1 -26.0(18) . . . . ?
N3 C28 C29 C30 0.1(15) . . . . ?
N4 C2 C3 O2 -33.2(7) . . . . ?
N4 C2 C5 O3 9.5(8) . . . . ?
N4 C4 C7 N5 -12.6(10) . . . . ?
N4 C4 C7 C8 167.9(8) . . . . ?
N4 C6 C12 N6 18.6(9) . . . . ?
N4 C6 C12 C13 -163.0(7) . . . . ?
N5 Fe1 O7 Fe2 155.2(17) . . . . ?
N5 C7 C8 C9 0.2(14) . . . . ?
N6 Fe1 O7 Fe2 -17.9(18) . . . . ?
N6 C12 C13 C14 -0.9(14) . . . . ?
C1 C2 C3 O2 -152.3(6) . . . . ?
C1 C2 C5 O3 129.3(7) . . . . ?
C2 N4 C4 O2 16.4(7) . . . . ?
C2 N4 C4 C7 -104.6(7) . . . . ?
C2 N4 C6 O3 -32.3(7) . . . . ?
C2 N4 C6 C12 87.5(6) . . . . ?
C3 O2 C4 N4 -37.8(7) . . . . ?
C3 O2 C4 C7 83.4(7) . . . . ?
C3 C2 C5 O3 -100.0(7) . . . . ?
C4 O2 C3 C2 44.3(7) . . . . ?
C4 N4 C2 C1 132.2(7) . . . . ?
C4 N4 C2 C3 10.4(7) . . . . ?
C4 N4 C2 C5 -106.4(6) . . . . ?
C4 N4 C6 O3 82.0(7) . . . . ?
C4 N4 C6 C12 -158.2(6) . . . . ?
C4 C7 C8 C9 179.6(9) . . . . ?
C5 O3 C6 N4 39.2(7) . . . . ?
C5 O3 C6 C12 -79.4(7) . . . . ?
C5 C2 C3 O2 77.7(8) . . . . ?
C6 O3 C5 C2 -29.8(8) . . . . ?
C6 N4 C2 C1 -108.3(7) . . . . ?
C6 N4 C2 C3 129.9(6) . . . . ?
C6 N4 C2 C5 13.1(7) . . . . ?
C6 N4 C4 O2 -96.8(6) . . . . ?
C6 N4 C4 C7 142.2(6) . . . . ?
C6 C12 C13 C14 -179.2(8) . . . . ?
C7 N5 C11 C10 -2.9(13) . . . . ?
C7 C8 C9 C10 -1.5(16) . . . . ?
C8 C9 C10 C11 0.7(17) . . . . ?
C9 C10 C11 N5 1.5(16) . . . . ?
C11 N5 C7 C4 -177.4(7) . . . . ?
C11 N5 C7 C8 2.0(12) . . . . ?
C12 N6 C16 C15 -0.8(13) . . . . ?
C12 C13 C14 C15 0.6(15) . . . . ?
C13 C14 C15 C16 -0.4(16) . . . . ?
C14 C15 C16 N6 0.5(15) . . . . ?
C16 N6 C12 C6 179.3(7) . . . . ?
C16 N6 C12 C13 1.0(12) . . . . ?
C17 C18 C19 O5 -153.9(7) . . . . ?
C17 C18 C21 O6 127.9(8) . . . . ?
C18 N1 C20 O5 13.6(8) . . . . ?
C18 N1 C20 C23 -107.8(7) . . . . ?
C18 N1 C22 O6 -31.7(8) . . . . ?
C18 N1 C22 C28 90.0(7) . . . . ?
C19 O5 C20 N1 -38.0(10) . . . . ?
C19 O5 C20 C23 82.8(9) . . . . ?
C19 C18 C21 O6 -103.9(9) . . . . ?
C20 O5 C19 C18 46.0(10) . . . . ?
C20 N1 C18 C17 132.7(8) . . . . ?
C20 N1 C18 C19 14.2(8) . . . . ?
C20 N1 C18 C21 -104.7(8) . . . . ?
C20 N1 C22 O6 80.2(8) . . . . ?
C20 N1 C22 C28 -158.1(6) . . . . ?
C20 C23 C24 C25 176.1(11) . . . . ?
C21 O6 C22 N1 37.6(10) . . . . ?
C21 O6 C22 C28 -82.3(10) . . . . ?
C21 C18 C19 O5 76.7(9) . . . . ?
C22 O6 C21 C18 -27.5(10) . . . . ?
C22 N1 C18 C17 -108.4(8) . . . . ?
C22 N1 C18 C19 133.1(7) . . . . ?
C22 N1 C18 C21 14.2(8) . . . . ?
C22 N1 C20 O5 -98.6(8) . . . . ?
C22 N1 C20 C23 140.0(7) . . . . ?
C22 C28 C29 C30 -176.0(9) . . . . ?
C23 N2 C27 C26 1.7(15) . . . . ?
C23 C24 C25 C26 2(2) . . . . ?
C24 C25 C26 C27 0(2) . . . . ?
C25 C26 C27 N2 -1.8(19) . . . . ?
C27 N2 C23 C20 -177.8(8) . . . . ?
C27 N2 C23 C24 0.2(14) . . . . ?
C28 N3 C32 C31 -3.9(14) . . . . ?
C28 C29 C30 C31 -1.7(17) . . . . ?
C29 C30 C31 C32 0.6(17) . . . . ?
C30 C31 C32 N3 2.2(16) . . . . ?
C32 N3 C28 C22 178.8(8) . . . . ?
C32 N3 C28 C29 2.7(13) . . . . ?
O11 Fe2 O7 Fe1 57.4(18) . . . . ?
O11 S2 C34 F4 165.3(13) . . . . ?
O11 S2 C34 F5 39.9(15) . . . . ?
O11 S2 C34 F6 -78.8(13) . . . . ?
O12 S2 O11 Fe2 53.9(17) . . . . ?
O12 S2 C34 F4 -77.2(12) . . . . ?
O12 S2 C34 F5 157.5(13) . . . . ?
O12 S2 C34 F6 38.7(12) . . . . ?
O13 S2 O11 Fe2 -83.1(18) . . . . ?
O13 S2 C34 F4 47.6(13) . . . . ?
O13 S2 C34 F5 -77.7(14) . . . . ?
O13 S2 C34 F6 163.5(12) . . . . ?
C34 S2 O11 Fe2 163.7(14) . . . . ?
O11A Fe2 O7 Fe1 56.4(19) . . . . ?
O11A S2A C34A F4A -149(2) . . . . ?
O11A S2A C34A F5A -13(3) . . . . ?
O11A S2A C34A F6A 99(2) . . . . ?
O12A S2A O11A Fe2 73(4) . . . . ?
O12A S2A C34A F4A -29(2) . . . . ?
O12A S2A C34A F5A 107(2) . . . . ?
O12A S2A C34A F6A -141(2) . . . . ?
O13A S2A O11A Fe2 -60(4) . . . . ?
O13A S2A C34A F4A 93(2) . . . . ?
O13A S2A C34A F5A -130(2) . . . . ?
O13A S2A C34A F6A -18(2) . . . . ?
C34A S2A O11A Fe2 -170(3) . . . . ?
O14 S3 C35 F7 171.1(12) . . . . ?
O14 S3 C35 F8 -69.4(11) . . . . ?
O14 S3 C35 F9 49.5(13) . . . . ?
O14 S3 C35A F7A -174(2) . . . . ?
O14 S3 C35A F8A -54(2) . . . . ?
O14 S3 C35A F9A 66(2) . . . . ?
O15 S3 C35 F7 49.9(14) . . . . ?
O15 S3 C35 F8 169.4(11) . . . . ?
O15 S3 C35 F9 -71.7(14) . . . . ?
O15 S3 C35A F7A 69(2) . . . . ?
O15 S3 C35A F8A -171(2) . . . . ?
O15 S3 C35A F9A -52(2) . . . . ?
O16 S3 C35 F7 -70.9(13) . . . . ?
O16 S3 C35 F8 48.6(12) . . . . ?
O16 S3 C35 F9 167.5(13) . . . . ?
O16 S3 C35A F7A -51(2) . . . . ?
O16 S3 C35A F8A 69(2) . . . . ?
O16 S3 C35A F9A -171(2) . . . . ?
O17 S4 C36 F10 -177.6(8) . . . . ?
O17 S4 C36 F11 63.5(8) . . . . ?
O17 S4 C36 F12 -55.9(8) . . . . ?
O18 S4 C36 F10 -59.5(8) . . . . ?
O18 S4 C36 F11 -178.5(7) . . . . ?
O18 S4 C36 F12 62.1(8) . . . . ?
O19 S4 C36 F10 58.7(9) . . . . ?
O19 S4 C36 F11 -60.3(8) . . . . ?
O19 S4 C36 F12 -179.6(8) . . . . ?
O17A S4A C36A F10A -176(3) . . . . ?
O17A S4A C36A F11A 57(3) . . . . ?
O17A S4A C36A F12A -59(3) . . . . ?
O18A S4A C36A F10A -43(3) . . . . ?
O18A S4A C36A F11A -170(3) . . . . ?
O18A S4A C36A F12A 74(3) . . . . ?
O19A S4A C36A F10A 70(3) . . . . ?
O19A S4A C36A F11A -57(2) . . . . ?
O19A S4A C36A F12A -174(3) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.6067(19)
2 0.3933(19)
