# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_rp5b_2_auto
_database_code_depnum_ccdc_archive 'CCDC 2324160'
loop_
_audit_author_name
_audit_author_address
'Toby Blundell'
;University of Durham
United Kingdom
;
_audit_update_record             
;
2024-02-28 deposited with the CCDC.	2024-03-04 downloaded from the CCDC.
;
_audit_creation_date             2024-02-28
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '4(C10 H8 S8), C7 H8, C6 Fe O12, 0.5(H6 O2)'
_chemical_formula_sum            'C53 H43 Fe O13 S32'
_chemical_formula_weight         1969.64
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
Fe Fe -1.1336 3.1974 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   10.2478(6)
_cell_length_b                   19.9069(14)
_cell_length_c                   35.264(2)
_cell_angle_alpha                90
_cell_angle_beta                 94.106(5)
_cell_angle_gamma                90
_cell_volume                     7175.5(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3718
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      71.7990
_cell_measurement_theta_min      4.4050
_shelx_estimated_absorpt_T_max   0.628
_shelx_estimated_absorpt_T_min   0.327
_exptl_absorpt_coefficient_mu    10.914
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68242
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.119a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark black'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.823
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4012
_exptl_crystal_size_max          0.132
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.047
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0904
_diffrn_reflns_av_unetI/netI     0.1384
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            14834
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.171
_diffrn_reflns_theta_min         4.442
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean 15.9832
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -57.00  34.00   1.00   10.00    --  -33.50  77.00-120.00   91
  2  ω    -68.00 -41.00   1.00   10.00    --  -33.50-178.00 -60.00   27
  3  ω     28.00  53.00   1.00   10.00    --   36.58 -57.00-120.00   25
  4  ω     65.00  96.00   1.00   10.00    --   36.58 178.00-120.00   31
  5  ω    -27.00   9.00   1.00   10.00    --   36.58 -57.00-120.00   36
  6  ω     57.00  88.00   1.00   10.00    --   36.58-178.00  90.00   31
  7  ω     17.00  56.00   1.00   10.00    --   36.58  37.00 150.00   39
  8  ω     60.00 103.00   1.00   10.00    --   36.58  37.00 150.00   43
  9  ω     57.00  86.00   1.00   40.00    --  108.00 -45.00 -90.00   29
 10  ω     93.00 148.00   1.00   40.00    --  108.00  45.00 -30.00   55
 11  ω    104.00 172.00   1.00   40.00    --  108.00 111.00-180.00   68
 12  ω    119.00 151.00   1.00   40.00    --  108.00 111.00-150.00   32
 13  ω     61.00 105.00   1.00   40.00    --  108.00 -94.00  30.00   44
 14  ω     38.00 129.00   1.00   40.00    --  108.00 -30.00  90.00   91
 15  ω     52.00  77.00   1.00   40.00    --  108.00 -94.00-180.00   25
 16  ω     97.00 123.00   1.00   40.00    --  108.00 -45.00 -90.00   26
 17  ω     54.00 125.00   1.00   40.00    --  108.00 -45.00-180.00   71
 18  ω     39.00  84.00   1.00   40.00    --  108.00 -94.00 120.00   45
 19  ω    -93.00 -66.00   1.00   10.00    --  -33.50 -57.00  90.00   27
 20  ω    -50.00 -23.00   1.00   10.00    --  -33.50 -57.00  90.00   27
 21  ω    -50.00 -24.00   1.00   10.00    --  -33.50 -57.00 120.00   26
 22  ω     54.00  87.00   1.00   10.00    --   36.58-125.00 -60.00   33
 23  ω     39.00  90.00   1.00   10.00    --   36.58-125.00  90.00   51
 24  ω     17.00  42.00   1.00   10.00    --   36.58  37.00  30.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4418
_reflns_number_total             6875
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.295
_refine_diff_density_min         -0.685
_refine_diff_density_rms         0.162
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         6875
_refine_ls_number_restraints     330
_refine_ls_R_factor_all          0.1218
_refine_ls_R_factor_gt           0.0862
_refine_ls_restrained_S_all      1.017
_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)+(0.0729P)²+51.1098P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2072
_refine_ls_wR_factor_ref         0.2425
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All O(H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O7-H7B_$1 = O7-H7C_$1 = O7-H7A_$1
 0.84 with sigma of 0.02
3. Restrained planarity
 O7, H7A, H7B, H7C
 with sigma of 0.1
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: H28A(0.5) H28B(0.5) H28C(0.5) H7A(0.5) H7B(0.5) H7C(0.5)
6.a Free rotating group:
 O7(H7A,H7B,H7C)
6.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B),
 C12(H12A,H12B), C19(H19A,H19B), C20(H20A,H20B)
6.c Aromatic/amide H refined with riding coordinates:
 C24(H24), C25(H25), C26(H26)
6.d Idealised Me refined with everything fixed:
 C28(H28A,H28B,H28C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.8211(2) 0.48019(13) 0.37808(6) 0.0296(5) Uani 1 1 d . . . . .
S2 S 1.1056(2) 0.56919(14) 0.40919(6) 0.0350(6) Uani 1 1 d . . . . .
S3 S 0.73879(19) 0.51053(11) 0.45515(5) 0.0238(4) Uani 1 1 d . . . . .
S4 S 0.97511(19) 0.58739(12) 0.47967(5) 0.0252(4) Uani 1 1 d . . . . .
S5 S 0.61807(19) 0.54220(11) 0.53561(5) 0.0237(4) Uani 1 1 d . . . . .
S6 S 0.85723(19) 0.61707(12) 0.55993(5) 0.0250(4) Uani 1 1 d . . . . .
S7 S 0.48514(19) 0.57412(12) 0.60591(6) 0.0266(4) Uani 1 1 d . . . . .
S8 S 0.7651(2) 0.66016(13) 0.63373(6) 0.0310(5) Uani 1 1 d . . . . .
C1 C 0.9750(9) 0.4849(6) 0.3562(3) 0.041(2) Uani 1 1 d . . . . .
H1A H 1.033780 0.449329 0.367173 0.050 Uiso 1 1 calc R U . . .
H1B H 0.959016 0.475514 0.328667 0.050 Uiso 1 1 calc R U . . .
C2 C 1.0419(11) 0.5501(6) 0.3609(3) 0.040(2) Uani 1 1 d . . . . .
H2A H 0.979786 0.585988 0.352296 0.048 Uiso 1 1 calc R U . . .
H2B H 1.115324 0.551130 0.344163 0.048 Uiso 1 1 calc R U . . .
C3 C 0.8587(7) 0.5180(4) 0.4222(2) 0.0213(16) Uani 1 1 d . . . . .
C4 C 0.9674(8) 0.5519(5) 0.4336(2) 0.0247(17) Uani 1 1 d . . . . .
C5 C 0.8215(8) 0.5583(4) 0.4901(2) 0.0222(16) Uani 1 1 d . . . . .
C6 C 0.7695(8) 0.5715(4) 0.5240(2) 0.0210(16) Uani 1 1 d . . . . .
C7 C 0.6200(8) 0.5841(4) 0.5790(2) 0.0228(16) Uani 1 1 d . . . . .
C8 C 0.7312(8) 0.6182(4) 0.5908(2) 0.0232(17) Uani 1 1 d . . . . .
C9 C 0.5761(10) 0.5644(6) 0.6521(3) 0.040(2) Uani 1 1 d . . . . .
H9A H 0.514499 0.552132 0.671388 0.048 Uiso 1 1 calc R U . . .
H9B H 0.639812 0.527296 0.650671 0.048 Uiso 1 1 calc R U . . .
C10 C 0.6475(10) 0.6272(5) 0.6645(3) 0.037(2) Uani 1 1 d . . . . .
H10A H 0.693473 0.618562 0.689724 0.044 Uiso 1 1 calc R U . . .
H10B H 0.581625 0.662628 0.668085 0.044 Uiso 1 1 calc R U . . .
S9 S 0.4069(2) 0.61004(13) 0.39097(6) 0.0287(5) Uani 1 1 d . . . . .
S10 S 0.7034(2) 0.69074(12) 0.42089(6) 0.0287(5) Uani 1 1 d . . . . .
S11 S 0.33298(19) 0.64290(12) 0.46826(6) 0.0245(4) Uani 1 1 d . . . . .
S12 S 0.57841(19) 0.71285(12) 0.49202(6) 0.0251(4) Uani 1 1 d . . . . .
S13 S 0.22020(19) 0.67475(12) 0.54867(6) 0.0252(4) Uani 1 1 d . . . . .
S14 S 0.46181(19) 0.74629(12) 0.57336(6) 0.0258(5) Uani 1 1 d . . . . .
S15 S 0.0930(2) 0.69596(12) 0.62012(6) 0.0307(5) Uani 1 1 d . . . . .
S16 S 0.3899(2) 0.77408(14) 0.65061(6) 0.0363(6) Uani 1 1 d . . . . .
C11 C 0.5640(9) 0.6043(5) 0.3703(3) 0.0303(19) Uani 1 1 d . . . . .
H11A H 0.616182 0.568306 0.383436 0.036 Uiso 1 1 calc R U . . .
H11B H 0.548801 0.591128 0.343228 0.036 Uiso 1 1 calc R U . . .
C12 C 0.6421(8) 0.6680(5) 0.3724(2) 0.0259(18) Uani 1 1 d . . . . .
H12A H 0.586771 0.705102 0.361638 0.031 Uiso 1 1 calc R U . . .
H12B H 0.717355 0.663128 0.356545 0.031 Uiso 1 1 calc R U . . .
C13 C 0.4515(8) 0.6463(4) 0.4350(2) 0.0217(16) Uani 1 1 d . . . . .
C14 C 0.5641(8) 0.6785(4) 0.4456(2) 0.0216(16) Uani 1 1 d . . . . .
C15 C 0.4224(8) 0.6874(5) 0.5033(2) 0.0244(17) Uani 1 1 d . . . . .
C16 C 0.3746(8) 0.7017(4) 0.5374(2) 0.0196(15) Uani 1 1 d . . . . .
C17 C 0.2299(8) 0.7095(5) 0.5943(3) 0.0295(19) Uani 1 1 d . . . . .
C18 C 0.3418(8) 0.7419(5) 0.6060(2) 0.0245(17) Uani 1 1 d . . . . .
C19 C 0.1718(11) 0.6975(7) 0.6675(3) 0.047(3) Uani 1 1 d . . . . .
H19A H 0.104998 0.690933 0.686106 0.056 Uiso 1 1 calc R U . . .
H19B H 0.234555 0.659752 0.670395 0.056 Uiso 1 1 calc R U . . .
C20 C 0.2440(10) 0.7630(6) 0.6764(3) 0.042(2) Uani 1 1 d . . . . .
H20A H 0.269241 0.764776 0.703993 0.050 Uiso 1 1 calc R U . . .
H20B H 0.183697 0.800946 0.670237 0.050 Uiso 1 1 calc R U . . .
C24 C 0.500000 0.8777(16) 0.750000 0.107(7) Uani 1 2 d S T P . .
H24 H 0.500001 0.925399 0.749999 0.129 Uiso 1 2 calc R U P . .
C25 C 0.5940(17) 0.8442(8) 0.7311(4) 0.081(5) Uani 1 1 d . . . . .
H25 H 0.657415 0.868204 0.718088 0.098 Uiso 1 1 calc R U . . .
C26 C 0.5928(13) 0.7740(7) 0.7315(4) 0.064(3) Uani 1 1 d . . . . .
H26 H 0.657171 0.750131 0.718900 0.076 Uiso 1 1 calc R U . . .
C27 C 0.500000 0.7386(10) 0.750000 0.056(4) Uani 1 2 d S T P . .
C28 C 0.500000 0.6617(10) 0.750000 0.061(5) Uani 1 2 d S T P . .
H28A H 0.498940 0.645274 0.723779 0.091 Uiso 0.5 1 calc . U P A -1
H28B H 0.422253 0.645274 0.761748 0.091 Uiso 0.5 1 calc . U P B -1
H28C H 0.578807 0.645274 0.764473 0.091 Uiso 0.5 1 calc . U P C -1
Fe01 Fe 0.500000 0.41866(11) 0.750000 0.0299(5) Uani 1 2 d S T P . .
O1 O 0.4140(10) 0.2285(4) 0.7170(2) 0.056(2) Uani 1 1 d . . . . .
O2 O 0.4287(8) 0.3413(4) 0.71838(19) 0.0391(16) Uani 1 1 d . . . . .
O3 O 0.6027(6) 0.4855(3) 0.78331(16) 0.0280(13) Uani 1 1 d . . . . .
O4 O 0.7748(7) 0.5528(4) 0.78389(18) 0.0373(16) Uani 1 1 d . . . . .
O5 O 0.6506(7) 0.4336(3) 0.71743(17) 0.0337(14) Uani 1 1 d . . . . .
O6 O 0.8168(8) 0.5061(4) 0.7112(2) 0.0447(18) Uani 1 1 d . . . . .
C21 C 0.7020(9) 0.5105(5) 0.7689(3) 0.0326(19) Uani 1 1 d . . . . .
C22 C 0.7257(9) 0.4806(5) 0.7286(2) 0.0290(17) Uani 1 1 d . . . . .
C23 C 0.4538(13) 0.2812(6) 0.7314(3) 0.049(3) Uani 1 1 d . . . . .
O7 O 1.000000 0.6021(7) 0.750000 0.070(4) Uani 1 2 d DGS T P . .
H7A H 1.000682 0.618389 0.727134 0.084 Uiso 0.5 1 d G U P D -1
H7B H 0.957516 0.631791 0.762391 0.084 Uiso 0.5 1 d G U P E -1
H7C H 0.991045 0.554645 0.750138 0.084 Uiso 0.5 1 d G U P F -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C1 1.807(9) . ?
S1 C3 1.747(8) . ?
S2 C2 1.819(10) . ?
S2 C4 1.745(8) . ?
S3 C3 1.756(8) . ?
S3 C5 1.729(8) . ?
S4 C4 1.767(8) . ?
S4 C5 1.741(8) . ?
S5 C6 1.734(8) . ?
S5 C7 1.742(9) . ?
S6 C6 1.753(8) . ?
S6 C8 1.748(8) . ?
S7 C7 1.743(8) . ?
S7 C9 1.829(10) . ?
S8 C8 1.742(8) . ?
S8 C10 1.803(9) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.473(15) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.340(12) . ?
C5 C6 1.369(11) . ?
C7 C8 1.365(12) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.498(14) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
S9 C11 1.819(8) . ?
S9 C13 1.743(9) . ?
S10 C12 1.835(8) . ?
S10 C14 1.741(8) . ?
S11 C13 1.748(8) . ?
S11 C15 1.730(9) . ?
S12 C14 1.771(8) . ?
S12 C15 1.750(8) . ?
S13 C16 1.743(8) . ?
S13 C17 1.747(10) . ?
S14 C16 1.741(8) . ?
S14 C18 1.745(8) . ?
S15 C17 1.747(8) . ?
S15 C19 1.803(10) . ?
S16 C18 1.738(8) . ?
S16 C20 1.818(10) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.498(12) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.349(12) . ?
C15 C16 1.360(11) . ?
C17 C18 1.355(13) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.521(17) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C24 H24 0.9500 . ?
C24 C25 1.38(2) 2_656 ?
C24 C25 1.38(2) . ?
C25 H25 0.9500 . ?
C25 C26 1.40(2) . ?
C26 H26 0.9500 . ?
C26 C27 1.384(16) . ?
C27 C28 1.53(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
Fe01 O2 2.009(7) 2_656 ?
Fe01 O2 2.009(7) . ?
Fe01 O3 2.020(6) . ?
Fe01 O3 2.020(6) 2_656 ?
Fe01 O5 2.011(6) 2_656 ?
Fe01 O5 2.011(6) . ?
O1 C23 1.221(14) . ?
O2 C23 1.300(13) . ?
O3 C21 1.270(11) . ?
O4 C21 1.220(12) . ?
O5 C22 1.257(12) . ?
O6 C22 1.259(11) . ?
C21 C22 1.577(12) . ?
C23 C23 1.56(3) 2_656 ?
O7 H7A 0.87(2) 2_756 ?
O7 H7A 0.8696 . ?
O7 H7B 0.8702 . ?
O7 H7B 0.87(2) 2_756 ?
O7 H7C 0.949(8) 2_756 ?
O7 H7C 0.9491 . ?

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
C3 S1 C1 102.4(4) . . ?
C4 S2 C2 99.9(4) . . ?
C5 S3 C3 95.4(4) . . ?
C5 S4 C4 94.6(4) . . ?
C6 S5 C7 95.3(4) . . ?
C8 S6 C6 95.4(4) . . ?
C7 S7 C9 97.1(4) . . ?
C8 S8 C10 104.4(4) . . ?
S1 C1 H1A 108.7 . . ?
S1 C1 H1B 108.7 . . ?
H1A C1 H1B 107.6 . . ?
C2 C1 S1 114.2(7) . . ?
C2 C1 H1A 108.7 . . ?
C2 C1 H1B 108.7 . . ?
S2 C2 H2A 108.5 . . ?
S2 C2 H2B 108.5 . . ?
C1 C2 S2 115.1(7) . . ?
C1 C2 H2A 108.5 . . ?
C1 C2 H2B 108.5 . . ?
H2A C2 H2B 107.5 . . ?
S1 C3 S3 115.6(5) . . ?
C4 C3 S1 127.6(6) . . ?
C4 C3 S3 116.7(6) . . ?
S2 C4 S4 113.0(5) . . ?
C3 C4 S2 129.6(6) . . ?
C3 C4 S4 117.3(6) . . ?
S3 C5 S4 115.9(5) . . ?
C6 C5 S3 121.8(6) . . ?
C6 C5 S4 122.3(6) . . ?
S5 C6 S6 115.1(4) . . ?
C5 C6 S5 123.5(6) . . ?
C5 C6 S6 121.3(6) . . ?
S5 C7 S7 117.6(5) . . ?
C8 C7 S5 117.6(6) . . ?
C8 C7 S7 124.6(7) . . ?
S8 C8 S6 115.9(5) . . ?
C7 C8 S6 116.2(6) . . ?
C7 C8 S8 127.9(6) . . ?
S7 C9 H9A 109.1 . . ?
S7 C9 H9B 109.1 . . ?
H9A C9 H9B 107.9 . . ?
C10 C9 S7 112.3(8) . . ?
C10 C9 H9A 109.1 . . ?
C10 C9 H9B 109.1 . . ?
S8 C10 H10A 107.9 . . ?
S8 C10 H10B 107.9 . . ?
C9 C10 S8 117.5(7) . . ?
C9 C10 H10A 107.9 . . ?
C9 C10 H10B 107.9 . . ?
H10A C10 H10B 107.2 . . ?
C13 S9 C11 101.6(4) . . ?
C14 S10 C12 101.1(4) . . ?
C15 S11 C13 95.8(4) . . ?
C15 S12 C14 94.7(4) . . ?
C16 S13 C17 95.5(4) . . ?
C16 S14 C18 96.0(4) . . ?
C17 S15 C19 99.1(5) . . ?
C18 S16 C20 102.6(5) . . ?
S9 C11 H11A 108.7 . . ?
S9 C11 H11B 108.7 . . ?
H11A C11 H11B 107.6 . . ?
C12 C11 S9 114.3(6) . . ?
C12 C11 H11A 108.7 . . ?
C12 C11 H11B 108.7 . . ?
S10 C12 H12A 108.8 . . ?
S10 C12 H12B 108.8 . . ?
C11 C12 S10 113.7(6) . . ?
C11 C12 H12A 108.8 . . ?
C11 C12 H12B 108.8 . . ?
H12A C12 H12B 107.7 . . ?
S9 C13 S11 115.6(5) . . ?
C14 C13 S9 127.3(6) . . ?
C14 C13 S11 117.1(6) . . ?
S10 C14 S12 113.1(5) . . ?
C13 C14 S10 130.1(7) . . ?
C13 C14 S12 116.8(6) . . ?
S11 C15 S12 115.5(5) . . ?
C16 C15 S11 122.2(7) . . ?
C16 C15 S12 122.2(7) . . ?
S14 C16 S13 114.7(4) . . ?
C15 C16 S13 121.8(6) . . ?
C15 C16 S14 123.5(6) . . ?
S15 C17 S13 115.1(5) . . ?
C18 C17 S13 117.3(6) . . ?
C18 C17 S15 127.5(7) . . ?
S16 C18 S14 114.3(5) . . ?
C17 C18 S14 116.4(7) . . ?
C17 C18 S16 129.1(7) . . ?
S15 C19 H19A 109.1 . . ?
S15 C19 H19B 109.1 . . ?
H19A C19 H19B 107.8 . . ?
C20 C19 S15 112.6(8) . . ?
C20 C19 H19A 109.1 . . ?
C20 C19 H19B 109.1 . . ?
S16 C20 H20A 108.8 . . ?
S16 C20 H20B 108.8 . . ?
C19 C20 S16 114.0(7) . . ?
C19 C20 H20A 108.8 . . ?
C19 C20 H20B 108.8 . . ?
H20A C20 H20B 107.6 . . ?
C25 C24 H24 118.8 2_656 . ?
C25 C24 H24 118.8 . . ?
C25 C24 C25 122(3) . 2_656 ?
C24 C25 H25 121.0 . . ?
C24 C25 C26 118(2) . . ?
C26 C25 H25 121.0 . . ?
C25 C26 H26 119.2 . . ?
C27 C26 C25 121.5(17) . . ?
C27 C26 H26 119.2 . . ?
C26 C27 C26 119(2) . 2_656 ?
C26 C27 C28 120.7(10) . . ?
C26 C27 C28 120.7(10) 2_656 . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O2 Fe01 O2 79.8(4) 2_656 . ?
O2 Fe01 O3 91.7(3) . 2_656 ?
O2 Fe01 O3 169.0(3) 2_656 2_656 ?
O2 Fe01 O3 169.0(3) . . ?
O2 Fe01 O3 91.7(3) 2_656 . ?
O2 Fe01 O5 99.6(3) . 2_656 ?
O2 Fe01 O5 99.6(3) 2_656 . ?
O2 Fe01 O5 93.4(3) 2_656 2_656 ?
O2 Fe01 O5 93.4(3) . . ?
O3 Fe01 O3 97.6(4) 2_656 . ?
O5 Fe01 O3 87.7(3) . 2_656 ?
O5 Fe01 O3 81.1(3) 2_656 2_656 ?
O5 Fe01 O3 81.1(3) . . ?
O5 Fe01 O3 87.7(3) 2_656 . ?
O5 Fe01 O5 163.0(4) . 2_656 ?
C23 O2 Fe01 117.1(8) . . ?
C21 O3 Fe01 115.1(5) . . ?
C22 O5 Fe01 114.1(6) . . ?
O3 C21 C22 113.1(8) . . ?
O4 C21 O3 125.5(9) . . ?
O4 C21 C22 121.5(8) . . ?
O5 C22 O6 127.4(9) . . ?
O5 C22 C21 115.7(8) . . ?
O6 C22 C21 117.0(9) . . ?
O1 C23 O2 126.2(13) . . ?
O1 C23 C23 120.9(8) . 2_656 ?
O2 C23 C23 112.9(7) . 2_656 ?
H7A O7 H7A 136.2 . 2_756 ?
H7A O7 H7B 40.8 . 2_756 ?
H7A O7 H7B 104.5 . . ?
H7A O7 H7C 112.5 . . ?
H7A O7 H7C 111.1 . 2_756 ?
H7B O7 H7A 40.8 . 2_756 ?
H7B O7 H7A 104.5 2_756 2_756 ?
H7B O7 H7B 94.4 . 2_756 ?
H7B O7 H7C 137.0 . 2_756 ?
H7B O7 H7C 128.4 . . ?
H7B O7 H7C 128.4 2_756 2_756 ?
H7C O7 H7A 112.5 2_756 2_756 ?
H7C O7 H7A 111.1 . 2_756 ?
H7C O7 H7B 137.0 . 2_756 ?
H7C O7 H7C 11.2 . 2_756 ?

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
S1 C1 C2 S2 68.9(10) . . . . ?
S1 C3 C4 S2 -0.3(14) . . . . ?
S1 C3 C4 S4 177.7(5) . . . . ?
S3 C3 C4 S2 179.9(6) . . . . ?
S3 C3 C4 S4 -2.1(10) . . . . ?
S3 C5 C6 S5 0.3(12) . . . . ?
S3 C5 C6 S6 177.3(5) . . . . ?
S4 C5 C6 S5 -178.9(5) . . . . ?
S4 C5 C6 S6 -1.9(11) . . . . ?
S5 C7 C8 S6 1.6(10) . . . . ?
S5 C7 C8 S8 -175.9(5) . . . . ?
S7 C7 C8 S6 176.2(5) . . . . ?
S7 C7 C8 S8 -1.3(13) . . . . ?
S7 C9 C10 S8 -58.4(10) . . . . ?
C1 S1 C3 S3 -169.9(6) . . . . ?
C1 S1 C3 C4 10.2(10) . . . . ?
C2 S2 C4 S4 -162.6(6) . . . . ?
C2 S2 C4 C3 15.5(10) . . . . ?
C3 S1 C1 C2 -44.0(9) . . . . ?
C3 S3 C5 S4 -2.4(6) . . . . ?
C3 S3 C5 C6 178.4(8) . . . . ?
C4 S2 C2 C1 -49.6(9) . . . . ?
C4 S4 C5 S3 1.5(6) . . . . ?
C4 S4 C5 C6 -179.3(8) . . . . ?
C5 S3 C3 S1 -177.2(5) . . . . ?
C5 S3 C3 C4 2.7(8) . . . . ?
C5 S4 C4 S2 178.7(5) . . . . ?
C5 S4 C4 C3 0.4(8) . . . . ?
C6 S5 C7 S7 179.8(5) . . . . ?
C6 S5 C7 C8 -5.2(8) . . . . ?
C6 S6 C8 S8 -179.4(5) . . . . ?
C6 S6 C8 C7 2.8(8) . . . . ?
C7 S5 C6 S6 6.9(6) . . . . ?
C7 S5 C6 C5 -175.9(8) . . . . ?
C7 S7 C9 C10 66.0(8) . . . . ?
C8 S6 C6 S5 -6.3(6) . . . . ?
C8 S6 C6 C5 176.4(8) . . . . ?
C8 S8 C10 C9 14.6(10) . . . . ?
C9 S7 C7 S5 137.5(6) . . . . ?
C9 S7 C7 C8 -37.2(9) . . . . ?
C10 S8 C8 S6 -159.8(6) . . . . ?
C10 S8 C8 C7 17.7(10) . . . . ?
S9 C11 C12 S10 68.8(8) . . . . ?
S9 C13 C14 S10 -4.1(13) . . . . ?
S9 C13 C14 S12 177.7(5) . . . . ?
S11 C13 C14 S10 178.8(5) . . . . ?
S11 C13 C14 S12 0.6(10) . . . . ?
S11 C15 C16 S13 1.1(11) . . . . ?
S11 C15 C16 S14 180.0(5) . . . . ?
S12 C15 C16 S13 -178.8(5) . . . . ?
S12 C15 C16 S14 0.1(11) . . . . ?
S13 C17 C18 S14 1.1(11) . . . . ?
S13 C17 C18 S16 -172.6(6) . . . . ?
S15 C17 C18 S14 179.4(6) . . . . ?
S15 C17 C18 S16 5.6(15) . . . . ?
S15 C19 C20 S16 -70.0(9) . . . . ?
C11 S9 C13 S11 -166.0(5) . . . . ?
C11 S9 C13 C14 16.8(9) . . . . ?
C12 S10 C14 S12 -167.4(5) . . . . ?
C12 S10 C14 C13 14.3(10) . . . . ?
C13 S9 C11 C12 -49.2(8) . . . . ?
C13 S11 C15 S12 -1.0(6) . . . . ?
C13 S11 C15 C16 179.1(8) . . . . ?
C14 S10 C12 C11 -46.0(7) . . . . ?
C14 S12 C15 S11 1.2(6) . . . . ?
C14 S12 C15 C16 -178.8(8) . . . . ?
C15 S11 C13 S9 -177.2(5) . . . . ?
C15 S11 C13 C14 0.3(8) . . . . ?
C15 S12 C14 S10 -179.6(5) . . . . ?
C15 S12 C14 C13 -1.1(8) . . . . ?
C16 S13 C17 S15 -179.4(5) . . . . ?
C16 S13 C17 C18 -0.9(8) . . . . ?
C16 S14 C18 S16 174.0(5) . . . . ?
C16 S14 C18 C17 -0.7(8) . . . . ?
C17 S13 C16 S14 0.4(6) . . . . ?
C17 S13 C16 C15 179.4(8) . . . . ?
C17 S15 C19 C20 58.0(8) . . . . ?
C18 S14 C16 S13 0.0(5) . . . . ?
C18 S14 C16 C15 -178.9(8) . . . . ?
C18 S16 C20 C19 39.0(9) . . . . ?
C19 S15 C17 S13 151.4(6) . . . . ?
C19 S15 C17 C18 -26.8(10) . . . . ?
C20 S16 C18 S14 179.1(5) . . . . ?
C20 S16 C18 C17 -7.0(11) . . . . ?
C24 C25 C26 C27 0.7(16) . . . . ?
C25 C24 C25 C26 -0.3(8) 2_656 . . . ?
C25 C26 C27 C26 -0.3(8) . . . 2_656 ?
C25 C26 C27 C28 179.7(8) . . . . ?
Fe01 O2 C23 O1 176.6(9) . . . . ?
Fe01 O2 C23 C23 -4.4(14) . . . 2_656 ?
Fe01 O3 C21 O4 178.1(8) . . . . ?
Fe01 O3 C21 C22 -2.6(10) . . . . ?
Fe01 O5 C22 O6 -170.4(8) . . . . ?
Fe01 O5 C22 C21 9.7(10) . . . . ?
O3 C21 C22 O5 -4.9(12) . . . . ?
O3 C21 C22 O6 175.2(9) . . . . ?
O4 C21 C22 O5 174.4(9) . . . . ?
O4 C21 C22 O6 -5.5(14) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_M191031C
_database_code_depnum_ccdc_archive 'CCDC 2324162'
loop_
_audit_author_name
_audit_author_address
'Toby J. Blundell'
;University of Durham
United Kingdom
;
_audit_update_record             
;
2024-01-08 deposited with the CCDC.	2024-03-04 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C52 H39 Fe O14 S32'
_chemical_formula_moiety         '4(C10 H8 S8), Fe, 3(C2 O4), C6 H5 O, H2 O'
_chemical_formula_weight         1969.64
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
_space_group_IT_number           15
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
#------------------------------------------------------------------------------
_cell_length_a                   10.3279(3)
_cell_length_b                   20.0206(5)
_cell_length_c                   35.3409(9)
_cell_angle_alpha                90.0000
_cell_angle_beta                 92.910(7)
_cell_angle_gamma                90.0000
_cell_volume                     7298.0(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    26219
_cell_measurement_theta_min      1.73
_cell_measurement_theta_max      27.52
_cell_measurement_temperature    298
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_exptl_crystal_density_diffrn    1.792
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4004.00
_exptl_absorpt_coefficient_mu    1.183
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.424
_exptl_absorpt_correction_T_max  0.837

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      298
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            34328
_diffrn_reflns_av_unetI/netI     0.0248
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_min         2.034
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_limit_l_max       45
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             8371
_reflns_number_gt                6622
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0382
_refine_ls_wR_factor_ref         0.0919
_refine_ls_wR_factor_gt          0.0849
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         8371
_refine_ls_number_parameters     498
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0397P)²+11.3116P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         0.66
_refine_diff_density_min         -0.58
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Fe Fe 0.3463 0.8444
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 1.500000 -0.08307(2) -0.250000 0.03453(12) Uani 1 2 d S T P . .
S1 S 1.25921(6) 0.01221(3) 0.04341(2) 0.03784(15) Uani 1 1 d . . . . .
S2 S 1.02598(6) 0.08845(3) 0.01915(2) 0.03918(15) Uani 1 1 d . . . . .
S3 S 1.38330(6) 0.04322(3) -0.03707(2) 0.03764(14) Uani 1 1 d . . . . .
S4 S 1.14775(6) 0.11774(3) -0.06137(2) 0.03909(15) Uani 1 1 d . . . . .
S5 S 1.17286(6) -0.01842(4) 0.12012(2) 0.04627(17) Uani 1 1 d . . . . .
S6 S 0.89314(7) 0.06992(4) 0.08988(2) 0.0527(2) Uani 1 1 d . . . . .
S7 S 1.52067(6) 0.07264(3) -0.10681(2) 0.04285(16) Uani 1 1 d . . . . .
S8 S 1.24455(8) 0.15723(4) -0.13595(2) 0.05079(19) Uani 1 1 d . . . . .
S9 S 1.66410(6) 0.14322(3) 0.03143(2) 0.03682(14) Uani 1 1 d . . . . .
S10 S 1.42355(6) 0.21423(3) 0.00855(2) 0.03912(15) Uani 1 1 d . . . . .
S11 S 1.77932(6) 0.17428(3) -0.04959(2) 0.03831(15) Uani 1 1 d . . . . .
S12 S 1.54095(6) 0.24629(3) -0.07299(2) 0.03958(15) Uani 1 1 d . . . . .
S13 S 1.58714(6) 0.11088(4) 0.10873(2) 0.04218(16) Uani 1 1 d . . . . .
S14 S 1.29621(6) 0.19362(4) 0.07985(2) 0.04566(17) Uani 1 1 d . . . . .
S15 S 1.90610(7) 0.19462(4) -0.12178(2) 0.05040(18) Uani 1 1 d . . . . .
S16 S 1.61570(9) 0.27564(4) -0.15003(2) 0.0583(2) Uani 1 1 d . . . . .
O1 O 1.59928(17) -0.01721(9) -0.21692(5) 0.0425(4) Uani 1 1 d . . . . .
O2 O 1.7700(2) 0.05101(11) -0.21654(6) 0.0593(6) Uani 1 1 d . . . . .
O3 O 1.57341(18) -0.16083(9) -0.21907(5) 0.0453(4) Uani 1 1 d . . . . .
O4 O 1.5862(2) -0.27234(10) -0.21842(6) 0.0639(6) Uani 1 1 d . . . . .
O5 O 1.34729(17) -0.06877(9) -0.21800(5) 0.0414(4) Uani 1 1 d . . . . .
O6 O 1.1749(2) -0.00222(11) -0.21333(6) 0.0612(6) Uani 1 1 d . . . . .
C21 C 1.7007(3) 0.00723(13) -0.23107(7) 0.0392(6) Uani 1 1 d . . . . .
C22 C 1.5464(3) -0.21940(13) -0.23191(7) 0.0438(6) Uani 1 1 d . . . . .
C23 C 1.2679(3) -0.02324(13) -0.22982(7) 0.0399(6) Uani 1 1 d . . . . .
C1 C 1.1793(2) 0.05977(12) 0.00828(6) 0.0320(5) Uani 1 1 d . . . . .
C2 C 1.2312(2) 0.07287(12) -0.02572(6) 0.0320(5) Uani 1 1 d . . . . .
C3 C 1.1372(2) 0.01918(12) 0.07604(6) 0.0321(5) Uani 1 1 d . . . . .
C4 C 1.0303(2) 0.05386(12) 0.06466(6) 0.0336(5) Uani 1 1 d . . . . .
C5 C 1.3836(2) 0.08387(11) -0.08079(7) 0.0327(5) Uani 1 1 d . . . . .
C6 C 1.2750(2) 0.11752(12) -0.09240(7) 0.0341(5) Uani 1 1 d . . . . .
C7A C 1.0580(11) 0.0330(7) 0.1474(2) 0.051(3) Uani 0.319(10) 1 d . . P A 1
H7A H 1.062599 0.018124 0.173514 0.061 Uiso 0.319(10) 1 calc R U P A 1
H7B H 1.086168 0.079165 0.147050 0.061 Uiso 0.319(10) 1 calc R U P A 1
C8A C 0.9180(15) 0.0296(9) 0.1323(4) 0.052(4) Uani 0.319(10) 1 d . . P A 1
H8A H 0.863099 0.049544 0.150744 0.063 Uiso 0.319(10) 1 calc R U P A 1
H8B H 0.892813 -0.016830 0.129298 0.063 Uiso 0.319(10) 1 calc R U P A 1
C7B C 1.0245(4) -0.0125(3) 0.14341(12) 0.0413(14) Uani 0.681(10) 1 d . . P A 2
H7C H 0.965619 -0.046823 0.133558 0.050 Uiso 0.681(10) 1 calc R U P A 2
H7D H 1.041197 -0.020898 0.170241 0.050 Uiso 0.681(10) 1 calc R U P A 2
C8B C 0.9600(7) 0.0549(4) 0.13836(19) 0.0447(14) Uani 0.681(10) 1 d . . P A 2
H8C H 1.022806 0.089486 0.145003 0.054 Uiso 0.681(10) 1 calc R U P A 2
H8D H 0.890485 0.058269 0.155728 0.054 Uiso 0.681(10) 1 calc R U P A 2
C9A C 1.4790(11) 0.0965(8) -0.1533(2) 0.055(3) Uani 0.390(14) 1 d . . P B 3
H9A H 1.513485 0.140770 -0.157469 0.066 Uiso 0.390(14) 1 calc R U P B 3
H9B H 1.520465 0.066126 -0.170343 0.066 Uiso 0.390(14) 1 calc R U P B 3
C10A C 1.3384(14) 0.0972(7) -0.1633(4) 0.054(3) Uani 0.390(14) 1 d . . P B 3
H10A H 1.304056 0.052789 -0.159484 0.065 Uiso 0.390(14) 1 calc R U P B 3
H10B H 1.325567 0.107776 -0.190012 0.065 Uiso 0.390(14) 1 calc R U P B 3
C9B C 1.4309(7) 0.0603(4) -0.15301(13) 0.0433(17) Uani 0.610(14) 1 d . . P B 4
H9C H 1.490791 0.046073 -0.171682 0.052 Uiso 0.610(14) 1 calc R U P B 4
H9D H 1.366944 0.025287 -0.150579 0.052 Uiso 0.610(14) 1 calc R U P B 4
C10B C 1.3626(8) 0.1247(4) -0.1667(2) 0.0435(16) Uani 0.610(14) 1 d . . P B 4
H10C H 1.320112 0.116252 -0.191336 0.052 Uiso 0.610(14) 1 calc R U P B 4
H10D H 1.427966 0.158712 -0.169998 0.052 Uiso 0.610(14) 1 calc R U P B 4
C11 C 1.5773(2) 0.18805(12) -0.00342(6) 0.0319(5) Uani 1 1 d . . . . .
C12 C 1.6264(2) 0.20163(11) -0.03781(6) 0.0321(5) Uani 1 1 d . . . . .
C13 C 1.5451(2) 0.14808(11) 0.06496(6) 0.0315(5) Uani 1 1 d . . . . .
C14 C 1.4342(2) 0.18016(12) 0.05441(6) 0.0328(5) Uani 1 1 d . . . . .
C15 C 1.7714(2) 0.20902(12) -0.09493(7) 0.0356(5) Uani 1 1 d . . . . .
C16 C 1.6610(2) 0.24100(12) -0.10596(7) 0.0362(5) Uani 1 1 d . . . . .
C17 C 1.4307(3) 0.10543(13) 0.12901(7) 0.0414(6) Uani 1 1 d . . . . .
H17A H 1.380600 0.070858 0.115791 0.050 Uiso 1 1 calc R U . . .
H17B H 1.443238 0.091795 0.155275 0.050 Uiso 1 1 calc R U . . .
C18 C 1.3533(3) 0.16951(13) 0.12741(7) 0.0434(6) Uani 1 1 d . . . . .
H18A H 1.406629 0.205220 0.138286 0.052 Uiso 1 1 calc R U . . .
H18B H 1.279035 0.164414 0.142910 0.052 Uiso 1 1 calc R U . . .
C19 C 1.8275(4) 0.19674(18) -0.16814(9) 0.0686(10) Uani 1 1 d . . . . .
H19A H 1.891572 0.189540 -0.186845 0.082 Uiso 1 1 calc R U . . .
H19B H 1.765113 0.160537 -0.170409 0.082 Uiso 1 1 calc R U . . .
C20 C 1.7584(4) 0.2622(2) -0.17652(8) 0.0725(10) Uani 1 1 d . . . . .
H20A H 1.733542 0.263785 -0.203345 0.087 Uiso 1 1 calc R U . . .
H20B H 1.818707 0.298487 -0.171143 0.087 Uiso 1 1 calc R U . . .
O7 O 0.8359(5) -0.1285(3) -0.20836(19) 0.0992(19) Uani 0.5 1 d . . P . .
H7 H 0.760213 -0.140968 -0.209451 0.149 Uiso 0.5 1 calc R U P . .
C24 C 1.000000 -0.1367(4) -0.250000 0.104(2) Uani 1 2 d S T P . .
H24 H 1.000000 -0.090268 -0.249999 0.124 Uiso 1 2 calc R U P . .
C25 C 0.9088(4) -0.1695(3) -0.23128(12) 0.0848(12) Uani 1 1 d . . . . .
C26 C 0.9052(4) -0.2375(3) -0.23089(11) 0.0875(13) Uani 1 1 d . . . . .
H26 H 0.841448 -0.260057 -0.218291 0.105 Uiso 1 1 calc R U . . .
C27 C 1.000000 -0.2730(4) -0.250000 0.105(2) Uani 1 2 d S T P . .
H27 H 1.000002 -0.319441 -0.249998 0.126 Uiso 1 2 calc R U P . .
O8 O 1.000000 0.09578(18) -0.250000 0.0758(10) Uani 1 2 d S T P . .
H8E H 1.061111 0.135538 -0.238185 0.114 Uiso 0.5 1 d G U P . .
H8F H 1.099273 0.078376 -0.254868 0.114 Uiso 0.5 1 d G U P . .


#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SHELXT Version 2018/2 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL Version 2018/3 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_molecular_graphics    'CrystalStructure 4.3'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O5 2.0072(17) 2_854 ?
Fe1 O5 2.0072(17) . ?
Fe1 O1 2.0086(17) . ?
Fe1 O1 2.0087(17) 2_854 ?
Fe1 O3 2.0270(18) 2_854 ?
Fe1 O3 2.0271(18) . ?
S1 C1 1.739(2) . ?
S1 C3 1.756(2) . ?
S2 C1 1.746(2) . ?
S2 C4 1.750(2) . ?
S3 C2 1.745(2) . ?
S3 C5 1.746(2) . ?
S4 C2 1.739(2) . ?
S4 C6 1.754(2) . ?
S5 C3 1.753(2) . ?
S5 C7B 1.780(4) . ?
S5 C7A 1.873(10) . ?
S6 C8A 1.712(14) . ?
S6 C4 1.741(2) . ?
S6 C8B 1.839(7) . ?
S7 C5 1.741(2) . ?
S7 C9A 1.744(8) . ?
S7 C9B 1.853(5) . ?
S8 C6 1.747(2) . ?
S8 C10B 1.796(7) . ?
S8 C10A 1.847(13) . ?
S9 C11 1.736(2) . ?
S9 C13 1.753(2) . ?
S10 C11 1.745(2) . ?
S10 C14 1.757(2) . ?
S11 C12 1.742(2) . ?
S11 C15 1.745(2) . ?
S12 C12 1.736(2) . ?
S12 C16 1.747(3) . ?
S13 C13 1.752(2) . ?
S13 C17 1.803(3) . ?
S14 C14 1.745(2) . ?
S14 C18 1.818(3) . ?
S15 C15 1.747(2) . ?
S15 C19 1.792(4) . ?
S16 C16 1.747(2) . ?
S16 C20 1.806(4) . ?
O1 C21 1.281(3) . ?
O2 C21 1.227(3) . ?
O3 C22 1.283(3) . ?
O4 C22 1.225(3) . ?
O5 C23 1.282(3) . ?
O6 C23 1.223(3) . ?
C21 C23 1.560(3) 2_854 ?
C22 C22 1.558(6) 2_854 ?
C1 C2 1.366(3) . ?
C3 C4 1.348(3) . ?
C5 C6 1.354(3) . ?
C7A C8A 1.52(2) . ?
C7A H7A 0.9700 . ?
C7A H7B 0.9700 . ?
C8A H8A 0.9700 . ?
C8A H8B 0.9700 . ?
C7B C8B 1.511(9) . ?
C7B H7C 0.9700 . ?
C7B H7D 0.9700 . ?
C8B H8C 0.9700 . ?
C8B H8D 0.9700 . ?
C9A C10A 1.477(19) . ?
C9A H9A 0.9700 . ?
C9A H9B 0.9700 . ?
C10A H10A 0.9700 . ?
C10A H10B 0.9700 . ?
C9B C10B 1.536(11) . ?
C9B H9C 0.9700 . ?
C9B H9D 0.9700 . ?
C10B H10C 0.9700 . ?
C10B H10D 0.9700 . ?
C11 C12 1.368(3) . ?
C13 C14 1.348(3) . ?
C15 C16 1.348(3) . ?
C17 C18 1.512(4) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.513(5) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
O7 C25 1.399(7) . ?
O7 H7 0.8200 . ?
C24 C25 1.349(5) . ?
C24 C25 1.349(5) 2_754 ?
C24 H24 0.9300 . ?
C25 C26 1.363(6) . ?
C26 C27 1.410(5) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
O8 H8E 1.09(8) . ?
O8 H8F 1.1046 . ?

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
O5 Fe1 O5 163.61(10) 2_854 . ?
O5 Fe1 O1 80.90(7) 2_854 . ?
O5 Fe1 O1 88.34(7) . . ?
O5 Fe1 O1 88.34(7) 2_854 2_854 ?
O5 Fe1 O1 80.90(7) . 2_854 ?
O1 Fe1 O1 97.95(11) . 2_854 ?
O5 Fe1 O3 95.09(7) 2_854 2_854 ?
O5 Fe1 O3 97.48(8) . 2_854 ?
O1 Fe1 O3 169.69(8) . 2_854 ?
O1 Fe1 O3 91.40(7) 2_854 2_854 ?
O5 Fe1 O3 97.48(8) 2_854 . ?
O5 Fe1 O3 95.09(7) . . ?
O1 Fe1 O3 91.40(7) . . ?
O1 Fe1 O3 169.69(8) 2_854 . ?
O3 Fe1 O3 79.65(10) 2_854 . ?
C1 S1 C3 95.45(11) . . ?
C1 S2 C4 95.23(11) . . ?
C2 S3 C5 94.98(11) . . ?
C2 S4 C6 95.29(11) . . ?
C3 S5 C7B 103.61(15) . . ?
C3 S5 C7A 96.4(3) . . ?
C8A S6 C4 105.8(5) . . ?
C4 S6 C8B 99.8(2) . . ?
C5 S7 C9A 107.1(3) . . ?
C5 S7 C9B 95.7(2) . . ?
C6 S8 C10B 105.7(2) . . ?
C6 S8 C10A 95.1(5) . . ?
C11 S9 C13 95.52(11) . . ?
C11 S10 C14 95.26(11) . . ?
C12 S11 C15 95.36(11) . . ?
C12 S12 C16 95.42(11) . . ?
C13 S13 C17 100.92(12) . . ?
C14 S14 C18 101.56(12) . . ?
C15 S15 C19 98.99(14) . . ?
C16 S16 C20 102.38(14) . . ?
C21 O1 Fe1 115.29(15) . . ?
C22 O3 Fe1 116.27(17) . . ?
C23 O5 Fe1 115.20(15) . . ?
O2 C21 O1 125.5(2) . . ?
O2 C21 C23 120.5(2) . 2_854 ?
O1 C21 C23 114.0(2) . 2_854 ?
O4 C22 O3 126.2(3) . . ?
O4 C22 C22 119.98(17) . 2_854 ?
O3 C22 C22 113.81(15) . 2_854 ?
O6 C23 O5 126.5(2) . . ?
O6 C23 C21 119.4(2) . 2_854 ?
O5 C23 C21 114.1(2) . 2_854 ?
C2 C1 S1 122.71(18) . . ?
C2 C1 S2 122.07(18) . . ?
S1 C1 S2 115.20(13) . . ?
C1 C2 S4 122.32(18) . . ?
C1 C2 S3 122.31(18) . . ?
S4 C2 S3 115.33(13) . . ?
C4 C3 S5 128.19(18) . . ?
C4 C3 S1 116.69(17) . . ?
S5 C3 S1 115.09(13) . . ?
C3 C4 S6 128.14(18) . . ?
C3 C4 S2 117.39(18) . . ?
S6 C4 S2 114.47(13) . . ?
C6 C5 S7 125.97(19) . . ?
C6 C5 S3 117.46(18) . . ?
S7 C5 S3 116.43(14) . . ?
C5 C6 S8 127.07(18) . . ?
C5 C6 S4 116.57(18) . . ?
S8 C6 S4 116.28(14) . . ?
C8A C7A S5 114.4(10) . . ?
C8A C7A H7A 108.6 . . ?
S5 C7A H7A 108.7 . . ?
C8A C7A H7B 108.7 . . ?
S5 C7A H7B 108.7 . . ?
H7A C7A H7B 107.6 . . ?
C7A C8A S6 112.6(10) . . ?
C7A C8A H8A 109.1 . . ?
S6 C8A H8A 109.1 . . ?
C7A C8A H8B 109.1 . . ?
S6 C8A H8B 109.1 . . ?
H8A C8A H8B 107.8 . . ?
C8B C7B S5 112.9(4) . . ?
C8B C7B H7C 109.0 . . ?
S5 C7B H7C 109.0 . . ?
C8B C7B H7D 109.0 . . ?
S5 C7B H7D 109.0 . . ?
H7C C7B H7D 107.8 . . ?
C7B C8B S6 113.5(5) . . ?
C7B C8B H8C 108.9 . . ?
S6 C8B H8C 108.9 . . ?
C7B C8B H8D 108.9 . . ?
S6 C8B H8D 108.9 . . ?
H8C C8B H8D 107.7 . . ?
C10A C9A S7 114.9(10) . . ?
C10A C9A H9A 108.5 . . ?
S7 C9A H9A 108.5 . . ?
C10A C9A H9B 108.5 . . ?
S7 C9A H9B 108.5 . . ?
H9A C9A H9B 107.5 . . ?
C9A C10A S8 114.7(9) . . ?
C9A C10A H10A 108.6 . . ?
S8 C10A H10A 108.6 . . ?
C9A C10A H10B 108.6 . . ?
S8 C10A H10B 108.6 . . ?
H10A C10A H10B 107.6 . . ?
C10B C9B S7 111.5(6) . . ?
C10B C9B H9C 109.3 . . ?
S7 C9B H9C 109.3 . . ?
C10B C9B H9D 109.3 . . ?
S7 C9B H9D 109.3 . . ?
H9C C9B H9D 108.0 . . ?
C9B C10B S8 115.4(5) . . ?
C9B C10B H10C 108.4 . . ?
S8 C10B H10C 108.4 . . ?
C9B C10B H10D 108.4 . . ?
S8 C10B H10D 108.4 . . ?
H10C C10B H10D 107.5 . . ?
C12 C11 S9 122.13(18) . . ?
C12 C11 S10 122.60(18) . . ?
S9 C11 S10 115.27(13) . . ?
C11 C12 S12 122.76(18) . . ?
C11 C12 S11 122.09(18) . . ?
S12 C12 S11 115.15(13) . . ?
C14 C13 S13 128.01(18) . . ?
C14 C13 S9 117.00(17) . . ?
S13 C13 S9 114.98(13) . . ?
C13 C14 S14 129.45(18) . . ?
C13 C14 S10 116.92(17) . . ?
S14 C14 S10 113.62(13) . . ?
C16 C15 S11 117.01(18) . . ?
C16 C15 S15 127.35(19) . . ?
S11 C15 S15 115.57(14) . . ?
C15 C16 S16 129.1(2) . . ?
C15 C16 S12 117.04(18) . . ?
S16 C16 S12 113.82(14) . . ?
C18 C17 S13 114.65(18) . . ?
C18 C17 H17A 108.6 . . ?
S13 C17 H17A 108.6 . . ?
C18 C17 H17B 108.6 . . ?
S13 C17 H17B 108.6 . . ?
H17A C17 H17B 107.6 . . ?
C17 C18 S14 113.95(18) . . ?
C17 C18 H18A 108.8 . . ?
S14 C18 H18A 108.8 . . ?
C17 C18 H18B 108.8 . . ?
S14 C18 H18B 108.8 . . ?
H18A C18 H18B 107.7 . . ?
C20 C19 S15 112.7(2) . . ?
C20 C19 H19A 109.0 . . ?
S15 C19 H19A 109.0 . . ?
C20 C19 H19B 109.0 . . ?
S15 C19 H19B 109.0 . . ?
H19A C19 H19B 107.8 . . ?
C19 C20 S16 114.6(2) . . ?
C19 C20 H20A 108.6 . . ?
S16 C20 H20A 108.6 . . ?
C19 C20 H20B 108.6 . . ?
S16 C20 H20B 108.6 . . ?
H20A C20 H20B 107.6 . . ?
C25 O7 H7 109.5 . . ?
C25 C24 C25 121.8(7) . 2_754 ?
C25 C24 H24 119.1 . . ?
C25 C24 H24 119.1 2_754 . ?
C24 C25 C26 120.7(5) . . ?
C24 C25 O7 114.1(5) . . ?
C26 C25 O7 124.4(5) . . ?
C25 C26 C27 118.6(5) . . ?
C25 C26 H26 120.7 . . ?
C27 C26 H26 120.7 . . ?
C26 C27 C26 119.5(6) . 2_754 ?
C26 C27 H27 120.3 . . ?
C26 C27 H27 120.3 2_754 . ?
H8E O8 H8F 76.4 . . ?

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 C21 O2 175.3(2) . . . . ?
Fe1 O1 C21 C23 -4.2(3) . . . 2_854 ?
Fe1 O3 C22 O4 176.4(2) . . . . ?
Fe1 O3 C22 C22 -3.7(3) . . . 2_854 ?
Fe1 O5 C23 O6 -173.4(2) . . . . ?
Fe1 O5 C23 C21 5.6(3) . . . 2_854 ?
C3 S1 C1 C2 179.4(2) . . . . ?
C3 S1 C1 S2 -1.81(16) . . . . ?
C4 S2 C1 C2 -179.7(2) . . . . ?
C4 S2 C1 S1 1.55(16) . . . . ?
S1 C1 C2 S4 177.41(13) . . . . ?
S2 C1 C2 S4 -1.3(3) . . . . ?
S1 C1 C2 S3 -0.2(3) . . . . ?
S2 C1 C2 S3 -178.94(13) . . . . ?
C6 S4 C2 C1 176.7(2) . . . . ?
C6 S4 C2 S3 -5.50(16) . . . . ?
C5 S3 C2 C1 -176.1(2) . . . . ?
C5 S3 C2 S4 6.08(15) . . . . ?
C7B S5 C3 C4 9.6(3) . . . . ?
C7A S5 C3 C4 -21.1(5) . . . . ?
C7B S5 C3 S1 -172.4(2) . . . . ?
C7A S5 C3 S1 157.0(4) . . . . ?
C1 S1 C3 C4 1.5(2) . . . . ?
C1 S1 C3 S5 -176.85(14) . . . . ?
S5 C3 C4 S6 -1.9(4) . . . . ?
S1 C3 C4 S6 -179.97(15) . . . . ?
S5 C3 C4 S2 177.43(15) . . . . ?
S1 C3 C4 S2 -0.6(3) . . . . ?
C8A S6 C4 C3 -2.2(7) . . . . ?
C8B S6 C4 C3 19.6(3) . . . . ?
C8A S6 C4 S2 178.4(7) . . . . ?
C8B S6 C4 S2 -159.7(3) . . . . ?
C1 S2 C4 C3 -0.6(2) . . . . ?
C1 S2 C4 S6 178.87(14) . . . . ?
C9A S7 C5 C6 -12.5(6) . . . . ?
C9B S7 C5 C6 -38.7(3) . . . . ?
C9A S7 C5 S3 163.1(6) . . . . ?
C9B S7 C5 S3 136.9(3) . . . . ?
C2 S3 C5 C6 -4.5(2) . . . . ?
C2 S3 C5 S7 179.55(14) . . . . ?
S7 C5 C6 S8 0.5(4) . . . . ?
S3 C5 C6 S8 -175.06(14) . . . . ?
S7 C5 C6 S4 176.95(14) . . . . ?
S3 C5 C6 S4 1.4(3) . . . . ?
C10B S8 C6 C5 16.2(4) . . . . ?
C10A S8 C6 C5 32.9(5) . . . . ?
C10B S8 C6 S4 -160.3(3) . . . . ?
C10A S8 C6 S4 -143.6(4) . . . . ?
C2 S4 C6 C5 2.5(2) . . . . ?
C2 S4 C6 S8 179.34(15) . . . . ?
C3 S5 C7A C8A 57.1(11) . . . . ?
S5 C7A C8A S6 -70.6(16) . . . . ?
C4 S6 C8A C7A 37.7(14) . . . . ?
C3 S5 C7B C8B -43.3(5) . . . . ?
S5 C7B C8B S6 70.4(6) . . . . ?
C4 S6 C8B C7B -53.5(5) . . . . ?
C5 S7 C9A C10A -20.0(14) . . . . ?
S7 C9A C10A S8 62.5(17) . . . . ?
C6 S8 C10A C9A -64.9(12) . . . . ?
C5 S7 C9B C10B 67.7(6) . . . . ?
S7 C9B C10B S8 -60.5(9) . . . . ?
C6 S8 C10B C9B 16.3(8) . . . . ?
C13 S9 C11 C12 178.9(2) . . . . ?
C13 S9 C11 S10 -1.18(15) . . . . ?
C14 S10 C11 C12 -179.3(2) . . . . ?
C14 S10 C11 S9 0.83(15) . . . . ?
S9 C11 C12 S12 179.93(13) . . . . ?
S10 C11 C12 S12 0.0(3) . . . . ?
S9 C11 C12 S11 0.7(3) . . . . ?
S10 C11 C12 S11 -179.19(13) . . . . ?
C16 S12 C12 C11 -179.0(2) . . . . ?
C16 S12 C12 S11 0.28(16) . . . . ?
C15 S11 C12 C11 179.9(2) . . . . ?
C15 S11 C12 S12 0.57(15) . . . . ?
C17 S13 C13 C14 16.2(3) . . . . ?
C17 S13 C13 S9 -164.65(14) . . . . ?
C11 S9 C13 C14 1.2(2) . . . . ?
C11 S9 C13 S13 -178.00(14) . . . . ?
S13 C13 C14 S14 -1.6(4) . . . . ?
S9 C13 C14 S14 179.24(15) . . . . ?
S13 C13 C14 S10 178.25(14) . . . . ?
S9 C13 C14 S10 -0.9(3) . . . . ?
C18 S14 C14 C13 11.9(3) . . . . ?
C18 S14 C14 S10 -168.01(14) . . . . ?
C11 S10 C14 C13 0.0(2) . . . . ?
C11 S10 C14 S14 179.94(14) . . . . ?
C12 S11 C15 C16 -1.6(2) . . . . ?
C12 S11 C15 S15 -178.61(14) . . . . ?
C19 S15 C15 C16 -25.7(3) . . . . ?
C19 S15 C15 S11 151.03(17) . . . . ?
S11 C15 C16 S16 -174.72(15) . . . . ?
S15 C15 C16 S16 1.9(4) . . . . ?
S11 C15 C16 S12 2.1(3) . . . . ?
S15 C15 C16 S12 178.71(14) . . . . ?
C20 S16 C16 C15 -3.2(3) . . . . ?
C20 S16 C16 S12 179.92(16) . . . . ?
C12 S12 C16 C15 -1.4(2) . . . . ?
C12 S12 C16 S16 175.88(14) . . . . ?
C13 S13 C17 C18 -49.5(2) . . . . ?
S13 C17 C18 S14 69.0(2) . . . . ?
C14 S14 C18 C17 -44.5(2) . . . . ?
C15 S15 C19 C20 58.4(3) . . . . ?
S15 C19 C20 S16 -69.9(3) . . . . ?
C16 S16 C20 C19 37.0(3) . . . . ?
C25 C24 C25 C26 -0.5(3) 2_754 . . . ?
C25 C24 C25 O7 169.9(4) 2_754 . . . ?
C24 C25 C26 C27 1.0(5) . . . . ?
O7 C25 C26 C27 -168.4(4) . . . . ?
C25 C26 C27 C26 -0.5(3) . . . 2_754 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O7 H7 O3 . . 1_455 2.794(6) 0.820 1.982 170.6 no
O8 H8E O4 . . 3_455 2.985(4) 1.086 1.985 151.6 no
O8 H8E O4 . 2_754 4_754 2.985(4) 1.086 1.985 151.6 no
O8 H8F O2 . . 2_854 2.852(2) 1.105 1.812 155.0 no
O8 H8F O6 . . . 2.925(3) 1.105 2.292 114.3 no
O8 H8F O2 . 2_754 1_455 2.852(2) 1.105 1.812 155.0 no
O8 H8F O6 . 2_754 2_754 2.925(3) 1.105 2.292 114.3 no

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_rp3a_abs
_database_code_depnum_ccdc_archive 'CCDC 2324161'
loop_
_audit_author_name
_audit_author_address
'Toby J. Blundell'
;University of Durham
United Kingdom
;
_audit_update_record             
;
2024-02-28 deposited with the CCDC.	2024-03-04 downloaded from the CCDC.
;
_audit_creation_date             2024-02-28
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '4(C10 H8 S8), C6 Fe O12, C7 H6 O, H3 O'
_chemical_formula_sum            'C53 H41 Fe O14 S32'
_chemical_formula_weight         1983.63
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
Fe Fe -1.1336 3.1974 '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'

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

_cell_length_a                   10.2331(10)
_cell_length_b                   11.1922(9)
_cell_length_c                   35.2191(14)
_cell_angle_alpha                89.485(5)
_cell_angle_beta                 86.524(6)
_cell_angle_gamma                62.861(9)
_cell_volume                     3582.2(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7965
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      71.8160
_cell_measurement_theta_min      4.3870
_shelx_estimated_absorpt_T_max   0.560
_shelx_estimated_absorpt_T_min   0.309
_exptl_absorpt_coefficient_mu    10.948
_exptl_absorpt_correction_T_max  0.605
_exptl_absorpt_correction_T_min  0.366
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.38a (Rigaku Oxford Diffraction, 2021)
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_absorpt_special_details   ?
_exptl_crystal_colour            'clear black'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.839
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       'black block'
_exptl_crystal_F_000             2018
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-6 -4 -5 0.0509
-2 -7 -1 0.0824
5 -1 5 0.0512
0 6 -1 0.0147
-6 0 5 0.0425
0 1 -23 0.0119
1 -1 22 0.0472

_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0916
_diffrn_reflns_av_unetI/netI     0.1241
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            30593
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.415
_diffrn_reflns_theta_min         4.440
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean 15.9832
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -101.00 -17.00   1.00   15.00    --  -33.50 -57.00 150.00   84
  2  ω     19.00 103.00   1.00   15.00    --   35.96  57.00-150.00   84
  3  ω     22.00  89.00   1.00   15.00    --   35.96-125.00  30.00   67
  4  ω     15.00 106.00   1.00   15.00    --   35.96  19.00 -90.00   91
  5  ω     34.00  84.00   1.00   15.00    --   35.96-125.00 -90.00   50
  6  ω     46.00  85.00   1.00   15.00    --   35.96-118.00 135.00   39
  7  ω     95.00 130.00   1.00   60.00    --  108.00  61.00 150.00   35
  8  ω     42.00  93.00   1.00   60.00    --  108.00 -45.00  60.00   51
  9  ω    107.00 167.00   1.00   60.00    --  108.00 111.00 120.00   60
 10  ω     87.00 157.00   1.00   60.00    --  108.00  30.00 120.00   70
 11  ω     46.00  84.00   1.00   60.00    --  108.00 -94.00  30.00   38
 12  ω     52.00  99.00   1.00   60.00    --  108.00 -94.00  90.00   47
 13  ω     76.00 102.00   1.00   60.00    --  108.00 -94.00 -60.00   26
 14  ω    150.00 175.00   1.00   60.00    --  108.00  61.00 150.00   25
 15  ω    102.00 173.00   1.00   60.00    --  108.00  77.00  60.00   71
 16  ω     94.00 170.00   1.00   60.00    --  108.00  61.00-150.00   76
 17  ω    -26.00   0.00   1.00   15.00    --  -33.50  57.00 -90.00   26
 18  ω    -17.00  12.00   1.00   15.00    --  -33.50  37.00 150.00   29
 19  ω     66.00 103.00   1.00   15.00    --   36.58  37.00 150.00   37
 20  ω    -30.00  49.00   1.00   15.00    --   36.58 -57.00   0.00   79
 21  ω     21.00  63.00   1.00   15.00    --   36.58  37.00 150.00   42
 22  ω    -31.00   9.00   1.00   15.00    --   36.58 -57.00  90.00   40
 23  ω     20.00  85.00   1.00   15.00    --   36.58  57.00 -30.00   65
 24  ω    138.00 170.00   1.00   60.00    --  108.00  77.00-180.00   32
 25  ω    102.00 127.00   1.00   60.00    --  108.00  77.00-180.00   25
 26  ω     38.00 119.00   1.00   60.00    --  108.00 -30.00 120.00   81
 27  ω     91.00 125.00   1.00   60.00    --  108.00  45.00 -30.00   34
 28  ω    131.00 157.00   1.00   60.00    --  108.00  45.00 -30.00   26
 29  ω     53.00  79.00   1.00   60.00    --  108.00 -94.00  60.00   26
 30  ω     49.00 109.00   1.00   60.00    --  108.00-111.00   0.00   60
 31  ω    108.00 133.00   1.00   60.00    --  108.00 111.00 150.00   25
 32  ω     43.00 111.00   1.00   60.00    --  108.00 -61.00-150.00   68
 33  ω     80.00 109.00   1.00   60.00    --  108.00-111.00-120.00   29
 34  ω     61.00  90.00   1.00   60.00    --  108.00 -94.00 150.00   29
 35  ω    113.00 139.00   1.00   60.00    --  108.00 111.00  30.00   26
 36  ω     46.00  80.00   1.00   60.00    --  108.00 -94.00-150.00   34
 37  ω     39.00  64.00   1.00   60.00    --  108.00 -30.00  30.00   25
 38  ω    -70.00 -35.00   1.00   15.00    --  -33.50 178.00 150.00   35
 39  ω     66.00  92.00   1.00   15.00    --   35.96 178.00-180.00   26
 40  ω    -17.00   9.00   1.00   15.00    --   35.96 -77.00-180.00   26
 41  ω     80.00 106.00   1.00   60.00    --  108.00-111.00  90.00   26
 42  ω     97.00 123.00   1.00   60.00    --  108.00  45.00-150.00   26
 43  ω    132.00 162.00   1.00   60.00    --  108.00  45.00-150.00   30
 44  ω     81.00 106.00   1.00   60.00    --  108.00 -94.00-180.00   25
 45  ω     46.00  72.00   1.00   60.00    --  108.00 -94.00-180.00   26
 46  ω    112.00 145.00   1.00   60.00    --  108.00 111.00  90.00   33
 47  ω     79.00 105.00   1.00   60.00    --  108.00 -94.00-120.00   26
 48  ω     83.00 109.00   1.00   60.00    --  108.00-111.00-180.00   26
 49  ω     50.00  76.00   1.00   60.00    --  108.00-111.00  90.00   26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9309
_reflns_number_total             13666
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.38a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.42.38a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.42.38a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.869
_refine_diff_density_min         -2.038
_refine_diff_density_rms         0.390
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.514
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     942
_refine_ls_number_reflns         13666
_refine_ls_number_restraints     1474
_refine_ls_R_factor_all          0.1749
_refine_ls_R_factor_gt           0.1359
_refine_ls_restrained_S_all      1.443
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3833
_refine_ls_wR_factor_ref         0.4348
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All O(H,H,H) groups
2. Restrained distances
 O14-H14A = O14-H14C = O14-H14B
 0.84 with sigma of 0.02
 H14A-H14B = H14B-H14C
 1.37 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
Uanis(C3D) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
5. Others
 Sof(C11B)=Sof(H11C)=Sof(H11D)=Sof(C12B)=Sof(H12C)=Sof(H12D)=1-FVAR(1)
 Sof(C1B)=Sof(H1BA)=Sof(H1BB)=Sof(C2B)=Sof(H2BA)=Sof(H2BB)=FVAR(1)
 Sof(C11D)=Sof(H11A)=Sof(H11B)=Sof(C12D)=Sof(H12A)=Sof(H12B)=1-FVAR(2)
 Sof(C9D)=Sof(H9DA)=Sof(H9DB)=Sof(C10D)=Sof(H10A)=Sof(H10B)=FVAR(2)
6.a Free rotating group:
 O14(H14A,H14B,H14C)
6.b Secondary CH2 refined with riding coordinates:
 C1C(H1CA,H1CB), C1D(H1DA,H1DB), C2C(H2CA,H2CB), C2D(H2DA,H2DB), C9C(H9CA,
 H9CB), C9D(H9DA,H9DB), C10C(H10E,H10F), C10D(H10A,H10B), C11D(H11A,H11B),
 C12D(H12A,H12B), C1B(H1BA,H1BB), C2B(H2BA,H2BB), C9B(H9BA,H9BB), C10B(H10C,
 H10D), C11B(H11C,H11D), C12B(H12C,H12D), C1A(H1AA,H1AB), C2A(H2AA,H2AB),
 C9A(H9AA,H9AB), C10A(H10G,H10H)
6.c Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C10(H10), C11(H11), C12(H12), C13(H13)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1C S 0.7098(4) 0.7625(3) -0.11113(9) 0.0293(7) Uani 1 1 d . U . . .
S1D S 0.1662(4) 1.0241(3) -0.12369(9) 0.0301(7) Uani 1 1 d . U . . .
S2C S 0.4921(4) 0.6066(3) -0.08046(9) 0.0308(7) Uani 1 1 d . U . . .
S2D S -0.0366(4) 0.8565(3) -0.09224(9) 0.0335(8) Uani 1 1 d . U . . .
S3C S 0.8114(3) 0.7091(3) -0.03287(8) 0.0237(6) Uani 1 1 d . U . . .
S3D S 0.2727(4) 0.9729(3) -0.04594(8) 0.0243(6) Uani 1 1 d . U . . .
S4C S 0.6343(4) 0.5740(3) -0.00874(8) 0.0252(7) Uani 1 1 d . U . . .
S4D S 0.1105(4) 0.8244(3) -0.02129(8) 0.0253(7) Uani 1 1 d . U . . .
S5C S 0.9551(3) 0.6556(3) 0.04770(8) 0.0229(6) Uani 1 1 d . U . . .
S5D S 0.4212(4) 0.9201(3) 0.03469(8) 0.0251(7) Uani 1 1 d . U . . .
S6C S 0.7832(4) 0.5175(3) 0.07334(8) 0.0265(7) Uani 1 1 d . U . . .
S6D S 0.2594(4) 0.7711(3) 0.05946(8) 0.0249(6) Uani 1 1 d . U . . .
S7C S 1.1004(4) 0.6225(3) 0.11955(8) 0.0262(7) Uani 1 1 d . U . . .
S7D S 0.5890(4) 0.8637(3) 0.10409(9) 0.0290(7) Uani 1 1 d . U . . .
S8C S 0.8831(4) 0.4709(3) 0.15079(9) 0.0316(8) Uani 1 1 d . U . . .
S8D S 0.3980(5) 0.6935(3) 0.13334(9) 0.0353(8) Uani 1 1 d . U . . .
C1C C 0.5433(14) 0.7787(12) -0.1302(4) 0.026(2) Uani 1 1 d . U . . .
H1CA H 0.458372 0.852214 -0.116154 0.032 Uiso 1 1 calc R U . . .
H1CB H 0.542581 0.805307 -0.157116 0.032 Uiso 1 1 calc R U . . .
C1D C 0.0113(14) 1.0198(12) -0.1444(3) 0.024(2) Uani 1 1 d . U . . .
H1DA H -0.080693 1.089706 -0.131725 0.029 Uiso 1 1 calc R U . . .
H1DB H 0.012500 1.042093 -0.171636 0.029 Uiso 1 1 calc R U . . .
C2C C 0.5218(16) 0.6533(12) -0.1285(3) 0.027(2) Uani 1 1 d . U . . .
H2CA H 0.609737 0.577844 -0.140892 0.033 Uiso 1 1 calc R U . . .
H2CB H 0.436287 0.667983 -0.143081 0.033 Uiso 1 1 calc R U . . .
C2D C 0.0103(17) 0.8860(13) -0.1410(3) 0.030(3) Uani 1 1 d . U . . .
H2DA H 0.108572 0.813664 -0.149470 0.036 Uiso 1 1 calc R U . . .
H2DB H -0.062126 0.883155 -0.157965 0.036 Uiso 1 1 calc R U . . .
C3C C 0.6994(16) 0.6970(12) -0.0663(4) 0.031(2) Uani 1 1 d . U . . .
C3D C 0.1595(14) 0.9568(11) -0.0789(3) 0.023(2) Uani 1 1 d . U . . .
C4C C 0.6147(15) 0.6351(11) -0.0552(3) 0.028(2) Uani 1 1 d . U . . .
C4D C 0.0844(14) 0.8884(12) -0.0673(3) 0.026(2) Uani 1 1 d . U . . .
C5C C 0.7648(12) 0.6258(11) 0.0027(3) 0.019(2) Uani 1 1 d . U . . .
C5D C 0.2330(12) 0.8806(11) -0.0107(3) 0.017(2) Uani 1 1 d . U . . .
C6C C 0.8283(12) 0.6018(11) 0.0365(3) 0.020(2) Uani 1 1 d . U . . .
C6D C 0.3013(13) 0.8576(11) 0.0232(3) 0.019(2) Uani 1 1 d . U . . .
C7C C 0.9796(14) 0.5902(10) 0.0937(3) 0.022(2) Uani 1 1 d . U . . .
C7D C 0.4646(15) 0.8388(11) 0.0783(3) 0.025(2) Uani 1 1 d . U . . .
C8C C 0.8989(14) 0.5307(11) 0.1050(3) 0.023(2) Uani 1 1 d . U . . .
C8D C 0.3878(15) 0.7716(11) 0.0898(3) 0.026(2) Uani 1 1 d . U . . .
C9C C 1.0166(16) 0.6329(14) 0.1667(3) 0.031(3) Uani 1 1 d . U . . .
H9CA H 1.073478 0.652870 0.185246 0.038 Uiso 1 1 calc R U . . .
H9CB H 0.915604 0.708160 0.168046 0.038 Uiso 1 1 calc R U . . .
C9D C 0.482(3) 0.894(2) 0.1503(6) 0.025(5) Uani 0.59(3) 1 d . U P A 1
H9DA H 0.526523 0.925351 0.169451 0.030 Uiso 0.59(3) 1 calc R U P A 1
H9DB H 0.379923 0.964296 0.147619 0.030 Uiso 0.59(3) 1 calc R U P A 1
C10C C 1.0097(16) 0.5063(14) 0.1778(3) 0.033(3) Uani 1 1 d . U . . .
H10E H 0.978958 0.512550 0.205203 0.039 Uiso 1 1 calc R U . . .
H10F H 1.109599 0.430081 0.174093 0.039 Uiso 1 1 calc R U . . .
C10D C 0.479(3) 0.759(3) 0.1645(6) 0.029(5) Uani 0.59(3) 1 d . U P A 1
H10A H 0.423710 0.777744 0.189599 0.035 Uiso 0.59(3) 1 calc R U P A 1
H10B H 0.580848 0.690705 0.167916 0.035 Uiso 0.59(3) 1 calc R U P A 1
C11D C 0.560(5) 0.830(4) 0.1519(9) 0.034(6) Uani 0.41(3) 1 d . U P A 2
H11A H 0.639784 0.741010 0.158261 0.040 Uiso 0.41(3) 1 calc R U P A 2
H11B H 0.564643 0.898136 0.168505 0.040 Uiso 0.41(3) 1 calc R U P A 2
C12D C 0.420(4) 0.829(4) 0.1598(9) 0.029(6) Uani 0.41(3) 1 d . U P A 2
H12A H 0.340578 0.917227 0.153271 0.035 Uiso 0.41(3) 1 calc R U P A 2
H12B H 0.407452 0.817059 0.187472 0.035 Uiso 0.41(3) 1 calc R U P A 2
S1 S 0.3400(3) 0.0921(3) 0.53671(8) 0.0215(6) Uani 1 1 d . U . . .
S1B S 0.1921(4) -0.0518(3) 0.38087(9) 0.0293(7) Uani 1 1 d . U . . .
S2B S -0.1773(4) 0.1286(4) 0.41233(9) 0.0337(8) Uani 1 1 d . U . . .
S3B S 0.2500(3) 0.0187(3) 0.45697(8) 0.0216(6) Uani 1 1 d . U . . .
S4B S -0.0626(3) 0.1753(3) 0.48191(8) 0.0216(6) Uani 1 1 d . U . . .
S6B S 0.0271(3) 0.2422(3) 0.56146(8) 0.0245(7) Uani 1 1 d . U . . .
S7B S 0.4458(3) 0.1571(3) 0.60662(8) 0.0258(7) Uani 1 1 d . U . . .
S8B S 0.0788(4) 0.3299(3) 0.63547(8) 0.0305(8) Uani 1 1 d . U . . .
C1B C 0.039(2) -0.042(2) 0.3580(6) 0.027(5) Uani 0.59(3) 1 d . U P B 1
H1BA H 0.066425 -0.064262 0.330643 0.032 Uiso 0.59(3) 1 calc R U P B 1
H1BB H 0.010214 -0.109265 0.368941 0.032 Uiso 0.59(3) 1 calc R U P B 1
C2B C -0.092(2) 0.096(3) 0.3623(6) 0.019(4) Uani 0.59(3) 1 d . U P B 1
H2BA H -0.166258 0.103248 0.344539 0.023 Uiso 0.59(3) 1 calc R U P B 1
H2BB H -0.059519 0.164889 0.355631 0.023 Uiso 0.59(3) 1 calc R U P B 1
C3B C 0.1175(14) 0.0290(11) 0.4249(3) 0.022(2) Uani 1 1 d . U . . .
C4B C -0.0238(13) 0.0991(11) 0.4367(3) 0.021(2) Uani 1 1 d . U . . .
C5B C 0.1220(12) 0.1177(10) 0.4918(3) 0.017(2) Uani 1 1 d . U . . .
C6B C 0.1582(14) 0.1496(11) 0.5258(3) 0.022(2) Uani 1 1 d . U . . .
C7B C 0.2999(13) 0.1766(11) 0.5804(3) 0.022(2) Uani 1 1 d . U . . .
C8B C 0.1547(14) 0.2458(11) 0.5921(3) 0.024(2) Uani 1 1 d . U . . .
C9B C 0.3657(15) 0.1497(16) 0.6533(4) 0.035(3) Uani 1 1 d . U . . .
H9BA H 0.338706 0.075278 0.653473 0.043 Uiso 1 1 calc R U . . .
H9BB H 0.440248 0.129764 0.672280 0.043 Uiso 1 1 calc R U . . .
C10B C 0.2327(15) 0.2769(16) 0.6649(4) 0.036(3) Uani 1 1 d . U . . .
H10C H 0.262236 0.349574 0.665651 0.043 Uiso 1 1 calc R U . . .
H10D H 0.198921 0.266830 0.691095 0.043 Uiso 1 1 calc R U . . .
C11B C 0.023(3) 0.057(3) 0.3548(8) 0.021(6) Uani 0.41(3) 1 d . U P B 2
H11C H 0.004567 0.151465 0.356969 0.025 Uiso 0.41(3) 1 calc R U P B 2
H11D H 0.042839 0.030505 0.327527 0.025 Uiso 0.41(3) 1 calc R U P B 2
C12B C -0.114(4) 0.048(3) 0.3693(10) 0.023(6) Uani 0.41(3) 1 d . U P B 2
H12C H -0.091272 -0.047619 0.371843 0.028 Uiso 0.41(3) 1 calc R U P B 2
H12D H -0.190501 0.088943 0.350843 0.028 Uiso 0.41(3) 1 calc R U P B 2
S1A S 0.3335(5) 0.5733(4) 0.65154(9) 0.0381(9) Uani 1 1 d . U . . .
S2A S 0.7089(4) 0.4026(3) 0.62267(10) 0.0334(8) Uani 1 1 d . U . . .
S3A S 0.2896(3) 0.5054(3) 0.57464(8) 0.0248(7) Uani 1 1 d . U . . .
S4A S 0.6046(3) 0.3547(3) 0.55116(8) 0.0229(6) Uani 1 1 d . U . . .
S5A S 0.2064(3) 0.4315(3) 0.49366(8) 0.0226(6) Uani 1 1 d . U . . .
S6A S 0.5216(3) 0.2836(3) 0.47085(8) 0.0247(7) Uani 1 1 d . U . . .
S7A S 0.1031(3) 0.3767(3) 0.42303(8) 0.0270(7) Uani 1 1 d . U . . .
S8A S 0.4798(4) 0.2050(3) 0.39418(8) 0.0283(7) Uani 1 1 d . U . . .
C1A C 0.486(2) 0.5612(15) 0.6761(4) 0.042(3) Uani 1 1 d . U . . .
H1AA H 0.510564 0.633469 0.667431 0.051 Uiso 1 1 calc R U . . .
H1AB H 0.457111 0.576392 0.703659 0.051 Uiso 1 1 calc R U . . .
C2A C 0.6242(18) 0.4257(15) 0.6703(4) 0.036(3) Uani 1 1 d . U . . .
H2AA H 0.597324 0.352491 0.675621 0.043 Uiso 1 1 calc R U . . .
H2AB H 0.696367 0.419638 0.688655 0.043 Uiso 1 1 calc R U . . .
C3A C 0.4158(15) 0.4966(11) 0.6068(3) 0.025(2) Uani 1 1 d . U . . .
C4A C 0.5625(14) 0.4291(11) 0.5960(3) 0.022(2) Uani 1 1 d . U . . .
C5A C 0.4209(12) 0.4096(11) 0.5396(3) 0.017(2) Uani 1 1 d . U . . .
C6A C 0.3846(12) 0.3776(10) 0.5060(3) 0.0165(19) Uani 1 1 d . U . . .
C7A C 0.2533(14) 0.3531(10) 0.4483(3) 0.022(2) Uani 1 1 d . U . . .
C8A C 0.3959(14) 0.2855(10) 0.4377(3) 0.022(2) Uani 1 1 d . U . . .
C9A C 0.1893(14) 0.3249(11) 0.3752(3) 0.023(2) Uani 1 1 d . U . . .
H9AA H 0.118083 0.316369 0.358998 0.028 Uiso 1 1 calc R U . . .
H9AB H 0.210994 0.396550 0.364521 0.028 Uiso 1 1 calc R U . . .
C10A C 0.3283(14) 0.1955(12) 0.3729(3) 0.027(3) Uani 1 1 d . U . . .
H10G H 0.356926 0.167748 0.345814 0.033 Uiso 1 1 calc R U . . .
H10H H 0.309360 0.125440 0.385765 0.033 Uiso 1 1 calc R U . . .
Fe01 Fe 0.6079(3) 0.8454(2) 0.74720(6) 0.0301(6) Uani 1 1 d . . . . .
O1 O 0.4334(10) 0.9655(9) 0.7813(2) 0.0306(18) Uani 1 1 d . U . . .
O2 O 0.4450(11) 0.8673(10) 0.7141(2) 0.0319(18) Uani 1 1 d . U . . .
O3 O 0.1895(11) 1.0821(11) 0.7829(3) 0.038(2) Uani 1 1 d . U . . .
O4 O 0.2057(12) 0.9997(11) 0.7080(3) 0.042(3) Uani 1 1 d . U . . .
O5 O 0.6233(12) 0.6877(9) 0.7781(3) 0.036(2) Uani 1 1 d . U . . .
O6 O 0.7664(12) 0.6947(9) 0.7155(3) 0.036(2) Uani 1 1 d . U . . .
O7 O 0.7266(11) 0.4630(9) 0.7756(3) 0.035(2) Uani 1 1 d . U . . .
O8 O 0.8973(12) 0.4701(10) 0.7126(3) 0.043(3) Uani 1 1 d . U . . .
O9 O 0.6346(11) 0.9799(9) 0.7141(3) 0.0325(18) Uani 1 1 d . U . . .
O10 O 0.7378(11) 0.8900(9) 0.7796(3) 0.0328(17) Uani 1 1 d . U . . .
O11 O 0.7270(13) 1.1253(10) 0.7130(3) 0.042(2) Uani 1 1 d . U . . .
O12 O 0.8369(14) 1.0294(11) 0.7833(3) 0.046(3) Uani 1 1 d . U . . .
C1 C 0.3099(15) 1.0072(12) 0.7673(3) 0.027(2) Uani 1 1 d . U . . .
C2 C 0.3156(15) 0.9574(12) 0.7256(3) 0.024(2) Uani 1 1 d . U . . .
C3 C 0.7093(16) 0.5710(13) 0.7634(4) 0.030(2) Uani 1 1 d . U . . .
C4 C 0.8009(16) 0.5755(13) 0.7278(4) 0.033(3) Uani 1 1 d . U . . .
C5 C 0.7060(15) 1.0361(12) 0.7277(4) 0.029(2) Uani 1 1 d . U . . .
C6 C 0.7662(18) 0.9808(15) 0.7671(4) 0.039(3) Uani 1 1 d . U . . .
O13 O 0.663(2) 0.7272(16) 0.2554(5) 0.090(5) Uani 1 1 d . U . . .
C7 C 0.694(2) 0.5068(18) 0.2441(4) 0.047(3) Uani 1 1 d . U . . .
C8 C 0.831(2) 0.4404(17) 0.2590(4) 0.046(3) Uani 1 1 d . U . . .
H8 H 0.874938 0.488774 0.270194 0.055 Uiso 1 1 calc R U . . .
C9 C 0.9007(19) 0.3016(17) 0.2571(5) 0.042(3) Uani 1 1 d . U . . .
H9 H 0.989576 0.253276 0.269404 0.051 Uiso 1 1 calc R U . . .
C10 C 0.843(2) 0.2330(18) 0.2376(5) 0.050(4) Uani 1 1 d . U . . .
H10 H 0.894886 0.137960 0.234991 0.060 Uiso 1 1 calc R U . . .
C11 C 0.709(2) 0.303(2) 0.2219(5) 0.054(4) Uani 1 1 d . U . . .
H11 H 0.667602 0.255497 0.208810 0.064 Uiso 1 1 calc R U . . .
C12 C 0.636(2) 0.4384(19) 0.2249(5) 0.050(3) Uani 1 1 d . U . . .
H12 H 0.544304 0.486002 0.213738 0.060 Uiso 1 1 calc R U . . .
C13 C 0.611(3) 0.651(2) 0.2476(6) 0.071(5) Uani 1 1 d . U . . .
H13 H 0.508896 0.689361 0.243545 0.085 Uiso 1 1 calc R U . . .
O14 O 0.0678(13) 0.7945(12) 0.2579(4) 0.053(3) Uani 1 1 d DG . . . .
H14A H 0.016089 0.806725 0.238184 0.064 Uiso 1 1 d DG U . C -1
H14B H 0.034459 0.874225 0.268171 0.064 Uiso 1 1 d DG U . D -1
H14C H 0.110237 0.732914 0.264530 0.064 Uiso 1 1 d DG U . E -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1C C1C 1.801(14) . ?
S1C C3C 1.752(13) . ?
S1D C1D 1.805(14) . ?
S1D C3D 1.753(12) . ?
S2C C2C 1.814(13) . ?
S2C C4C 1.724(15) . ?
S2D C2D 1.824(12) . ?
S2D C4D 1.725(15) . ?
S3C C3C 1.739(15) . ?
S3C C5C 1.724(11) . ?
S3D C3D 1.754(13) . ?
S3D C5D 1.754(11) . ?
S4C C4C 1.753(12) . ?
S4C C5C 1.749(14) . ?
S4D C4D 1.750(11) . ?
S4D C5D 1.698(13) . ?
S5C C6C 1.726(14) . ?
S5C C7C 1.757(11) . ?
S5D C6D 1.735(14) . ?
S5D C7D 1.753(12) . ?
S6C C6C 1.757(12) . ?
S6C C8C 1.730(14) . ?
S6D C6D 1.745(12) . ?
S6D C8D 1.745(14) . ?
S7C C7C 1.742(14) . ?
S7C C9C 1.803(13) . ?
S7D C7D 1.731(14) . ?
S7D C9D 1.85(2) . ?
S7D C11D 1.76(3) . ?
S8C C8C 1.766(11) . ?
S8C C10C 1.834(16) . ?
S8D C8D 1.744(12) . ?
S8D C10D 1.76(3) . ?
S8D C12D 1.89(3) . ?
C1C H1CA 0.9900 . ?
C1C H1CB 0.9900 . ?
C1C C2C 1.516(19) . ?
C1D H1DA 0.9900 . ?
C1D H1DB 0.9900 . ?
C1D C2D 1.506(17) . ?
C2C H2CA 0.9900 . ?
C2C H2CB 0.9900 . ?
C2D H2DA 0.9900 . ?
C2D H2DB 0.9900 . ?
C3C C4C 1.37(2) . ?
C3D C4D 1.36(2) . ?
C5C C6C 1.358(17) . ?
C5D C6D 1.381(17) . ?
C7C C8C 1.32(2) . ?
C7D C8D 1.36(2) . ?
C9C H9CA 0.9900 . ?
C9C H9CB 0.9900 . ?
C9C C10C 1.50(2) . ?
C9D H9DA 0.9900 . ?
C9D H9DB 0.9900 . ?
C9D C10D 1.59(4) . ?
C10C H10E 0.9900 . ?
C10C H10F 0.9900 . ?
C10D H10A 0.9900 . ?
C10D H10B 0.9900 . ?
C11D H11A 0.9900 . ?
C11D H11B 0.9900 . ?
C11D C12D 1.44(6) . ?
C12D H12A 0.9900 . ?
C12D H12B 0.9900 . ?
S1 C6B 1.735(13) . ?
S1 C7B 1.740(11) . ?
S1B C1B 1.77(2) . ?
S1B C3B 1.748(12) . ?
S1B C11B 1.89(3) . ?
S2B C2B 1.88(2) . ?
S2B C4B 1.732(12) . ?
S2B C12B 1.70(3) . ?
S3B C3B 1.780(12) . ?
S3B C5B 1.719(11) . ?
S4B C4B 1.749(11) . ?
S4B C5B 1.753(11) . ?
S6B C6B 1.732(12) . ?
S6B C8B 1.758(13) . ?
S7B C7B 1.731(13) . ?
S7B C9B 1.812(14) . ?
S8B C8B 1.743(12) . ?
S8B C10B 1.799(13) . ?
C1B H1BA 0.9900 . ?
C1B H1BB 0.9900 . ?
C1B C2B 1.51(3) . ?
C2B H2BA 0.9900 . ?
C2B H2BB 0.9900 . ?
C3B C4B 1.333(17) . ?
C5B C6B 1.371(17) . ?
C7B C8B 1.363(17) . ?
C9B H9BA 0.9900 . ?
C9B H9BB 0.9900 . ?
C9B C10B 1.489(18) . ?
C10B H10C 0.9900 . ?
C10B H10D 0.9900 . ?
C11B H11C 0.9900 . ?
C11B H11D 0.9900 . ?
C11B C12B 1.51(5) . ?
C12B H12C 0.9900 . ?
C12B H12D 0.9900 . ?
S1A C1A 1.783(18) . ?
S1A C3A 1.769(12) . ?
S2A C2A 1.804(15) . ?
S2A C4A 1.725(13) . ?
S3A C3A 1.739(14) . ?
S3A C5A 1.729(11) . ?
S4A C4A 1.728(11) . ?
S4A C5A 1.765(12) . ?
S5A C6A 1.722(12) . ?
S5A C7A 1.759(12) . ?
S6A C6A 1.753(11) . ?
S6A C8A 1.781(12) . ?
S7A C7A 1.738(12) . ?
S7A C9A 1.824(12) . ?
S8A C8A 1.749(12) . ?
S8A C10A 1.808(15) . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C1A C2A 1.53(2) . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C3A C4A 1.368(19) . ?
C5A C6A 1.358(17) . ?
C7A C8A 1.332(18) . ?
C9A H9AA 0.9900 . ?
C9A H9AB 0.9900 . ?
C9A C10A 1.495(15) . ?
C10A H10G 0.9900 . ?
C10A H10H 0.9900 . ?
Fe01 O1 2.005(9) . ?
Fe01 O2 2.014(10) . ?
Fe01 O5 2.015(10) . ?
Fe01 O6 2.010(9) . ?
Fe01 O9 2.002(10) . ?
Fe01 O10 2.030(10) . ?
O1 C1 1.262(17) . ?
O2 C2 1.288(16) . ?
O3 C1 1.228(16) . ?
O4 C2 1.211(17) . ?
O5 C3 1.288(15) . ?
O6 C4 1.292(18) . ?
O7 C3 1.218(18) . ?
O8 C4 1.241(16) . ?
O9 C5 1.275(18) . ?
O10 C6 1.25(2) . ?
O11 C5 1.218(19) . ?
O12 C6 1.25(2) . ?
C1 C2 1.562(16) . ?
C3 C4 1.53(2) . ?
C5 C6 1.559(17) . ?
O13 C13 1.24(3) . ?
C7 C8 1.39(3) . ?
C7 C12 1.37(3) . ?
C7 C13 1.44(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.38(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.37(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.38(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.35(3) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
O14 H14A 0.8707 . ?
O14 H14B 0.8693 . ?
O14 H14C 0.6745 . ?

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
C3C S1C C1C 101.0(7) . . ?
C3D S1D C1D 101.0(6) . . ?
C4C S2C C2C 103.5(7) . . ?
C4D S2D C2D 101.8(7) . . ?
C5C S3C C3C 96.4(7) . . ?
C5D S3D C3D 94.8(6) . . ?
C5C S4C C4C 95.8(6) . . ?
C5D S4D C4D 95.7(6) . . ?
C6C S5C C7C 95.6(6) . . ?
C6D S5D C7D 95.5(6) . . ?
C8C S6C C6C 95.2(6) . . ?
C6D S6D C8D 95.3(6) . . ?
C7C S7C C9C 99.2(7) . . ?
C7D S7D C9D 95.4(9) . . ?
C7D S7D C11D 107.1(14) . . ?
C8C S8C C10C 103.4(6) . . ?
C8D S8D C10D 107.2(9) . . ?
C8D S8D C12D 92.6(12) . . ?
S1C C1C H1CA 108.5 . . ?
S1C C1C H1CB 108.5 . . ?
H1CA C1C H1CB 107.5 . . ?
C2C C1C S1C 115.2(9) . . ?
C2C C1C H1CA 108.5 . . ?
C2C C1C H1CB 108.5 . . ?
S1D C1D H1DA 108.9 . . ?
S1D C1D H1DB 108.9 . . ?
H1DA C1D H1DB 107.7 . . ?
C2D C1D S1D 113.5(9) . . ?
C2D C1D H1DA 108.9 . . ?
C2D C1D H1DB 108.9 . . ?
S2C C2C H2CA 108.8 . . ?
S2C C2C H2CB 108.8 . . ?
C1C C2C S2C 113.7(9) . . ?
C1C C2C H2CA 108.8 . . ?
C1C C2C H2CB 108.8 . . ?
H2CA C2C H2CB 107.7 . . ?
S2D C2D H2DA 109.3 . . ?
S2D C2D H2DB 109.3 . . ?
C1D C2D S2D 111.4(9) . . ?
C1D C2D H2DA 109.3 . . ?
C1D C2D H2DB 109.3 . . ?
H2DA C2D H2DB 108.0 . . ?
S3C C3C S1C 116.2(9) . . ?
C4C C3C S1C 126.9(11) . . ?
C4C C3C S3C 116.9(10) . . ?
S1D C3D S3D 115.3(8) . . ?
C4D C3D S1D 128.3(10) . . ?
C4D C3D S3D 116.3(9) . . ?
S2C C4C S4C 114.7(9) . . ?
C3C C4C S2C 129.3(10) . . ?
C3C C4C S4C 116.0(11) . . ?
S2D C4D S4D 115.0(8) . . ?
C3D C4D S2D 128.0(9) . . ?
C3D C4D S4D 117.0(10) . . ?
S3C C5C S4C 115.0(7) . . ?
C6C C5C S3C 121.4(10) . . ?
C6C C5C S4C 123.6(10) . . ?
S4D C5D S3D 116.1(7) . . ?
C6D C5D S3D 119.4(10) . . ?
C6D C5D S4D 124.4(10) . . ?
S5C C6C S6C 114.3(7) . . ?
C5C C6C S5C 123.2(10) . . ?
C5C C6C S6C 122.5(11) . . ?
S5D C6D S6D 114.9(7) . . ?
C5D C6D S5D 124.4(10) . . ?
C5D C6D S6D 120.5(10) . . ?
S7C C7C S5C 114.8(7) . . ?
C8C C7C S5C 116.6(10) . . ?
C8C C7C S7C 128.5(9) . . ?
S7D C7D S5D 116.9(8) . . ?
C8D C7D S5D 116.4(10) . . ?
C8D C7D S7D 126.5(9) . . ?
S6C C8C S8C 113.9(8) . . ?
C7C C8C S6C 118.3(9) . . ?
C7C C8C S8C 127.7(11) . . ?
S8D C8D S6D 116.7(8) . . ?
C7D C8D S6D 117.2(9) . . ?
C7D C8D S8D 126.0(11) . . ?
S7C C9C H9CA 109.0 . . ?
S7C C9C H9CB 109.0 . . ?
H9CA C9C H9CB 107.8 . . ?
C10C C9C S7C 112.7(9) . . ?
C10C C9C H9CA 109.0 . . ?
C10C C9C H9CB 109.0 . . ?
S7D C9D H9DA 109.5 . . ?
S7D C9D H9DB 109.5 . . ?
H9DA C9D H9DB 108.1 . . ?
C10D C9D S7D 110.5(16) . . ?
C10D C9D H9DA 109.5 . . ?
C10D C9D H9DB 109.5 . . ?
S8C C10C H10E 108.8 . . ?
S8C C10C H10F 108.8 . . ?
C9C C10C S8C 114.0(9) . . ?
C9C C10C H10E 108.8 . . ?
C9C C10C H10F 108.8 . . ?
H10E C10C H10F 107.6 . . ?
S8D C10D H10A 108.7 . . ?
S8D C10D H10B 108.7 . . ?
C9D C10D S8D 114.3(16) . . ?
C9D C10D H10A 108.7 . . ?
C9D C10D H10B 108.7 . . ?
H10A C10D H10B 107.6 . . ?
S7D C11D H11A 109.0 . . ?
S7D C11D H11B 109.0 . . ?
H11A C11D H11B 107.8 . . ?
C12D C11D S7D 113(3) . . ?
C12D C11D H11A 109.0 . . ?
C12D C11D H11B 109.0 . . ?
S8D C12D H12A 108.6 . . ?
S8D C12D H12B 108.6 . . ?
C11D C12D S8D 115(3) . . ?
C11D C12D H12A 108.6 . . ?
C11D C12D H12B 108.6 . . ?
H12A C12D H12B 107.6 . . ?
C6B S1 C7B 95.7(6) . . ?
C3B S1B C1B 104.1(8) . . ?
C3B S1B C11B 94.3(10) . . ?
C4B S2B C2B 99.4(8) . . ?
C12B S2B C4B 106.5(12) . . ?
C5B S3B C3B 94.9(5) . . ?
C4B S4B C5B 95.1(5) . . ?
C6B S6B C8B 94.9(6) . . ?
C7B S7B C9B 98.0(7) . . ?
C8B S8B C10B 104.5(6) . . ?
S1B C1B H1BA 109.2 . . ?
S1B C1B H1BB 109.2 . . ?
H1BA C1B H1BB 107.9 . . ?
C2B C1B S1B 112.2(16) . . ?
C2B C1B H1BA 109.2 . . ?
C2B C1B H1BB 109.2 . . ?
S2B C2B H2BA 109.4 . . ?
S2B C2B H2BB 109.4 . . ?
C1B C2B S2B 111.3(16) . . ?
C1B C2B H2BA 109.4 . . ?
C1B C2B H2BB 109.4 . . ?
H2BA C2B H2BB 108.0 . . ?
S1B C3B S3B 114.6(7) . . ?
C4B C3B S1B 128.4(10) . . ?
C4B C3B S3B 117.0(9) . . ?
S2B C4B S4B 114.7(7) . . ?
C3B C4B S2B 128.1(9) . . ?
C3B C4B S4B 117.2(9) . . ?
S3B C5B S4B 115.8(6) . . ?
C6B C5B S3B 123.5(10) . . ?
C6B C5B S4B 120.7(9) . . ?
S6B C6B S1 115.6(7) . . ?
C5B C6B S1 121.7(10) . . ?
C5B C6B S6B 122.6(10) . . ?
S7B C7B S1 117.9(7) . . ?
C8B C7B S1 116.4(10) . . ?
C8B C7B S7B 125.6(9) . . ?
S8B C8B S6B 115.1(7) . . ?
C7B C8B S6B 117.0(9) . . ?
C7B C8B S8B 127.8(10) . . ?
S7B C9B H9BA 109.0 . . ?
S7B C9B H9BB 109.0 . . ?
H9BA C9B H9BB 107.8 . . ?
C10B C9B S7B 112.9(10) . . ?
C10B C9B H9BA 109.0 . . ?
C10B C9B H9BB 109.0 . . ?
S8B C10B H10C 108.1 . . ?
S8B C10B H10D 108.1 . . ?
C9B C10B S8B 116.9(10) . . ?
C9B C10B H10C 108.1 . . ?
C9B C10B H10D 108.1 . . ?
H10C C10B H10D 107.3 . . ?
S1B C11B H11C 108.7 . . ?
S1B C11B H11D 108.7 . . ?
H11C C11B H11D 107.6 . . ?
C12B C11B S1B 114(2) . . ?
C12B C11B H11C 108.7 . . ?
C12B C11B H11D 108.7 . . ?
S2B C12B H12C 109.5 . . ?
S2B C12B H12D 109.5 . . ?
C11B C12B S2B 111(2) . . ?
C11B C12B H12C 109.5 . . ?
C11B C12B H12D 109.5 . . ?
H12C C12B H12D 108.1 . . ?
C3A S1A C1A 102.9(7) . . ?
C4A S2A C2A 101.0(7) . . ?
C5A S3A C3A 95.1(6) . . ?
C4A S4A C5A 96.1(6) . . ?
C6A S5A C7A 95.9(6) . . ?
C6A S6A C8A 94.8(6) . . ?
C7A S7A C9A 101.2(6) . . ?
C8A S8A C10A 101.3(6) . . ?
S1A C1A H1AA 108.8 . . ?
S1A C1A H1AB 108.8 . . ?
H1AA C1A H1AB 107.7 . . ?
C2A C1A S1A 113.9(11) . . ?
C2A C1A H1AA 108.8 . . ?
C2A C1A H1AB 108.8 . . ?
S2A C2A H2AA 109.1 . . ?
S2A C2A H2AB 109.1 . . ?
C1A C2A S2A 112.6(9) . . ?
C1A C2A H2AA 109.1 . . ?
C1A C2A H2AB 109.1 . . ?
H2AA C2A H2AB 107.8 . . ?
S3A C3A S1A 113.5(8) . . ?
C4A C3A S1A 127.9(10) . . ?
C4A C3A S3A 118.5(9) . . ?
S2A C4A S4A 116.7(7) . . ?
C3A C4A S2A 127.6(9) . . ?
C3A C4A S4A 115.6(10) . . ?
S3A C5A S4A 114.8(6) . . ?
C6A C5A S3A 122.3(9) . . ?
C6A C5A S4A 122.9(9) . . ?
S5A C6A S6A 115.4(6) . . ?
C5A C6A S5A 124.0(9) . . ?
C5A C6A S6A 120.6(9) . . ?
S7A C7A S5A 114.2(7) . . ?
C8A C7A S5A 117.3(9) . . ?
C8A C7A S7A 128.5(9) . . ?
S8A C8A S6A 114.1(7) . . ?
C7A C8A S6A 116.6(9) . . ?
C7A C8A S8A 129.2(9) . . ?
S7A C9A H9AA 108.6 . . ?
S7A C9A H9AB 108.6 . . ?
H9AA C9A H9AB 107.5 . . ?
C10A C9A S7A 114.8(8) . . ?
C10A C9A H9AA 108.6 . . ?
C10A C9A H9AB 108.6 . . ?
S8A C10A H10G 108.8 . . ?
S8A C10A H10H 108.8 . . ?
C9A C10A S8A 113.6(9) . . ?
C9A C10A H10G 108.8 . . ?
C9A C10A H10H 108.8 . . ?
H10G C10A H10H 107.7 . . ?
O1 Fe01 O2 80.4(4) . . ?
O1 Fe01 O5 88.9(4) . . ?
O1 Fe01 O6 167.2(5) . . ?
O1 Fe01 O10 89.0(4) . . ?
O2 Fe01 O5 100.0(5) . . ?
O2 Fe01 O10 161.1(4) . . ?
O5 Fe01 O10 95.3(4) . . ?
O6 Fe01 O2 94.8(4) . . ?
O6 Fe01 O5 80.2(4) . . ?
O6 Fe01 O10 98.7(4) . . ?
O9 Fe01 O1 101.2(4) . . ?
O9 Fe01 O2 86.6(4) . . ?
O9 Fe01 O5 168.8(4) . . ?
O9 Fe01 O6 90.3(4) . . ?
O9 Fe01 O10 80.2(4) . . ?
C1 O1 Fe01 115.6(8) . . ?
C2 O2 Fe01 115.3(8) . . ?
C3 O5 Fe01 115.7(9) . . ?
C4 O6 Fe01 115.2(9) . . ?
C5 O9 Fe01 116.1(8) . . ?
C6 O10 Fe01 114.9(9) . . ?
O1 C1 C2 115.0(11) . . ?
O3 C1 O1 126.6(12) . . ?
O3 C1 C2 118.4(12) . . ?
O2 C2 C1 112.4(11) . . ?
O4 C2 O2 126.5(12) . . ?
O4 C2 C1 121.0(12) . . ?
O5 C3 C4 113.5(12) . . ?
O7 C3 O5 126.7(14) . . ?
O7 C3 C4 119.7(12) . . ?
O6 C4 C3 114.8(11) . . ?
O8 C4 O6 124.8(14) . . ?
O8 C4 C3 120.4(13) . . ?
O9 C5 C6 113.1(13) . . ?
O11 C5 O9 126.1(12) . . ?
O11 C5 C6 120.7(14) . . ?
O10 C6 O12 125.9(13) . . ?
O10 C6 C5 115.4(14) . . ?
O12 C6 C5 118.7(15) . . ?
C8 C7 C13 120.6(19) . . ?
C12 C7 C8 121.2(17) . . ?
C12 C7 C13 118.2(19) . . ?
C7 C8 H8 121.0 . . ?
C9 C8 C7 117.9(17) . . ?
C9 C8 H8 121.0 . . ?
C8 C9 H9 119.7 . . ?
C10 C9 C8 120.6(17) . . ?
C10 C9 H9 119.7 . . ?
C9 C10 H10 120.2 . . ?
C9 C10 C11 119.6(18) . . ?
C11 C10 H10 120.2 . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.4(19) . . ?
C12 C11 H11 119.8 . . ?
C7 C12 H12 120.0 . . ?
C11 C12 C7 120.0(18) . . ?
C11 C12 H12 120.0 . . ?
O13 C13 C7 125(3) . . ?
O13 C13 H13 117.6 . . ?
C7 C13 H13 117.6 . . ?
H14A O14 H14B 104.4 . . ?
H14A O14 H14C 122.3 . . ?
H14B O14 H14C 131.8 . . ?

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
S1C C1C C2C S2C 67.2(12) . . . . ?
S1C C3C C4C S2C -1.8(17) . . . . ?
S1C C3C C4C S4C 177.5(7) . . . . ?
S1D C1D C2D S2D 72.4(11) . . . . ?
S1D C3D C4D S2D -4.6(18) . . . . ?
S1D C3D C4D S4D 175.9(7) . . . . ?
S3C C3C C4C S2C 179.7(7) . . . . ?
S3C C3C C4C S4C -1.1(13) . . . . ?
S3C C5C C6C S5C 2.1(14) . . . . ?
S3C C5C C6C S6C 179.9(6) . . . . ?
S3D C3D C4D S2D 179.2(7) . . . . ?
S3D C3D C4D S4D -0.4(13) . . . . ?
S3D C5D C6D S5D 2.8(14) . . . . ?
S3D C5D C6D S6D 177.8(5) . . . . ?
S4C C5C C6C S5C -179.0(6) . . . . ?
S4C C5C C6C S6C -1.2(14) . . . . ?
S4D C5D C6D S5D -177.5(6) . . . . ?
S4D C5D C6D S6D -2.5(14) . . . . ?
S5C C7C C8C S6C 2.3(13) . . . . ?
S5C C7C C8C S8C -172.8(6) . . . . ?
S5D C7D C8D S6D 1.5(13) . . . . ?
S5D C7D C8D S8D -174.7(7) . . . . ?
S7C C7C C8C S6C 177.8(6) . . . . ?
S7C C7C C8C S8C 2.8(17) . . . . ?
S7C C9C C10C S8C -68.1(12) . . . . ?
S7D C7D C8D S6D 175.6(7) . . . . ?
S7D C7D C8D S8D -0.5(17) . . . . ?
S7D C9D C10D S8D -60(2) . . . . ?
S7D C11D C12D S8D 63(4) . . . . ?
C1C S1C C3C S3C -162.6(7) . . . . ?
C1C S1C C3C C4C 18.8(12) . . . . ?
C1D S1D C3D S3D -168.4(6) . . . . ?
C1D S1D C3D C4D 15.3(12) . . . . ?
C2C S2C C4C S4C -170.3(6) . . . . ?
C2C S2C C4C C3C 9.0(12) . . . . ?
C2D S2D C4D S4D -162.2(7) . . . . ?
C2D S2D C4D C3D 18.2(13) . . . . ?
C3C S1C C1C C2C -51.6(10) . . . . ?
C3C S3C C5C S4C -1.4(7) . . . . ?
C3C S3C C5C C6C 177.6(9) . . . . ?
C3D S1D C1D C2D -49.5(10) . . . . ?
C3D S3D C5D S4D -1.8(7) . . . . ?
C3D S3D C5D C6D 178.0(9) . . . . ?
C4C S2C C2C C1C -40.7(11) . . . . ?
C4C S4C C5C S3C 0.9(7) . . . . ?
C4C S4C C5C C6C -178.0(10) . . . . ?
C4D S2D C2D C1D -51.1(11) . . . . ?
C4D S4D C5D S3D 1.6(7) . . . . ?
C4D S4D C5D C6D -178.1(10) . . . . ?
C5C S3C C3C S1C -177.2(7) . . . . ?
C5C S3C C3C C4C 1.5(10) . . . . ?
C5C S4C C4C S2C 179.4(6) . . . . ?
C5C S4C C4C C3C 0.1(10) . . . . ?
C5D S3D C3D S1D -175.5(6) . . . . ?
C5D S3D C3D C4D 1.2(10) . . . . ?
C5D S4D C4D S2D 179.6(7) . . . . ?
C5D S4D C4D C3D -0.7(10) . . . . ?
C6C S5C C7C S7C -178.3(6) . . . . ?
C6C S5C C7C C8C -2.1(10) . . . . ?
C6C S6C C8C S8C 174.6(6) . . . . ?
C6C S6C C8C C7C -1.2(10) . . . . ?
C6D S5D C7D S7D 179.3(7) . . . . ?
C6D S5D C7D C8D -6.0(10) . . . . ?
C6D S6D C8D S8D -179.7(7) . . . . ?
C6D S6D C8D C7D 3.8(10) . . . . ?
C7C S5C C6C S6C 1.3(7) . . . . ?
C7C S5C C6C C5C 179.3(9) . . . . ?
C7C S7C C9C C10C 59.6(11) . . . . ?
C7D S5D C6D S6D 8.5(7) . . . . ?
C7D S5D C6D C5D -176.3(10) . . . . ?
C7D S7D C9D C10D 68.3(17) . . . . ?
C7D S7D C11D C12D -17(3) . . . . ?
C8C S6C C6C S5C -0.4(7) . . . . ?
C8C S6C C6C C5C -178.4(9) . . . . ?
C8C S8C C10C C9C 34.9(11) . . . . ?
C8D S6D C6D S5D -7.9(7) . . . . ?
C8D S6D C6D C5D 176.7(9) . . . . ?
C8D S8D C10D C9D 15(2) . . . . ?
C8D S8D C12D C11D -70(3) . . . . ?
C9C S7C C7C S5C 148.2(7) . . . . ?
C9C S7C C7C C8C -27.4(12) . . . . ?
C9D S7D C7D S5D 134.7(10) . . . . ?
C9D S7D C7D C8D -39.4(13) . . . . ?
C10C S8C C8C S6C -177.1(6) . . . . ?
C10C S8C C8C C7C -1.9(12) . . . . ?
C10D S8D C8D S6D -158.5(11) . . . . ?
C10D S8D C8D C7D 17.6(15) . . . . ?
C11D S7D C7D S5D 157.7(16) . . . . ?
C11D S7D C7D C8D -16.4(19) . . . . ?
C12D S8D C8D S6D -139.7(13) . . . . ?
C12D S8D C8D C7D 36.5(16) . . . . ?
S1 C7B C8B S6B -0.6(14) . . . . ?
S1 C7B C8B S8B 174.9(8) . . . . ?
S1B C1B C2B S2B -72(2) . . . . ?
S1B C3B C4B S2B 2(2) . . . . ?
S1B C3B C4B S4B -176.8(8) . . . . ?
S1B C11B C12B S2B 73(3) . . . . ?
S3B C3B C4B S2B 179.5(8) . . . . ?
S3B C3B C4B S4B 1.1(15) . . . . ?
S3B C5B C6B S1 0.2(17) . . . . ?
S3B C5B C6B S6B -176.5(7) . . . . ?
S4B C5B C6B S1 179.0(6) . . . . ?
S4B C5B C6B S6B 2.3(16) . . . . ?
S7B C7B C8B S6B -176.1(7) . . . . ?
S7B C7B C8B S8B -0.5(19) . . . . ?
S7B C9B C10B S8B 61.1(16) . . . . ?
C1B S1B C3B S3B 173.2(10) . . . . ?
C1B S1B C3B C4B -8.8(16) . . . . ?
C2B S2B C4B S4B 157.6(11) . . . . ?
C2B S2B C4B C3B -20.8(15) . . . . ?
C3B S1B C1B C2B 44.5(19) . . . . ?
C3B S1B C11B C12B -61(2) . . . . ?
C3B S3B C5B S4B 1.4(8) . . . . ?
C3B S3B C5B C6B -179.7(11) . . . . ?
C4B S2B C2B C1B 55.4(19) . . . . ?
C4B S2B C12B C11B -37(3) . . . . ?
C4B S4B C5B S3B -1.0(8) . . . . ?
C4B S4B C5B C6B -179.9(11) . . . . ?
C5B S3B C3B S1B 176.7(7) . . . . ?
C5B S3B C3B C4B -1.5(11) . . . . ?
C5B S4B C4B S2B -178.7(7) . . . . ?
C5B S4B C4B C3B -0.1(11) . . . . ?
C6B S1 C7B S7B 179.8(8) . . . . ?
C6B S1 C7B C8B 4.0(11) . . . . ?
C6B S6B C8B S8B -179.2(8) . . . . ?
C6B S6B C8B C7B -3.1(11) . . . . ?
C7B S1 C6B S6B -6.1(8) . . . . ?
C7B S1 C6B C5B 176.9(11) . . . . ?
C7B S7B C9B C10B -64.0(13) . . . . ?
C8B S6B C6B S1 5.8(8) . . . . ?
C8B S6B C6B C5B -177.3(11) . . . . ?
C8B S8B C10B C9B -20.5(15) . . . . ?
C9B S7B C7B S1 -140.9(8) . . . . ?
C9B S7B C7B C8B 34.4(13) . . . . ?
C10B S8B C8B S6B 164.2(8) . . . . ?
C10B S8B C8B C7B -11.5(15) . . . . ?
C11B S1B C3B S3B -154.6(12) . . . . ?
C11B S1B C3B C4B 23.3(16) . . . . ?
C12B S2B C4B S4B 179.1(16) . . . . ?
C12B S2B C4B C3B 1(2) . . . . ?
S1A C1A C2A S2A 70.3(14) . . . . ?
S1A C3A C4A S2A -1.4(18) . . . . ?
S1A C3A C4A S4A 174.9(7) . . . . ?
S3A C3A C4A S2A -178.4(7) . . . . ?
S3A C3A C4A S4A -2.1(14) . . . . ?
S3A C5A C6A S5A 2.0(15) . . . . ?
S3A C5A C6A S6A 178.5(6) . . . . ?
S4A C5A C6A S5A -179.1(6) . . . . ?
S4A C5A C6A S6A -2.7(14) . . . . ?
S5A C7A C8A S6A -0.2(14) . . . . ?
S5A C7A C8A S8A -176.0(7) . . . . ?
S7A C7A C8A S6A 179.2(7) . . . . ?
S7A C7A C8A S8A 3.4(19) . . . . ?
S7A C9A C10A S8A -68.6(12) . . . . ?
C1A S1A C3A S3A -175.1(7) . . . . ?
C1A S1A C3A C4A 7.8(14) . . . . ?
C2A S2A C4A S4A -155.1(8) . . . . ?
C2A S2A C4A C3A 21.3(13) . . . . ?
C3A S1A C1A C2A -41.8(12) . . . . ?
C3A S3A C5A S4A -0.9(7) . . . . ?
C3A S3A C5A C6A 178.0(10) . . . . ?
C4A S2A C2A C1A -54.6(13) . . . . ?
C4A S4A C5A S3A 0.1(7) . . . . ?
C4A S4A C5A C6A -178.9(10) . . . . ?
C5A S3A C3A S1A -175.6(7) . . . . ?
C5A S3A C3A C4A 1.8(11) . . . . ?
C5A S4A C4A S2A 177.9(7) . . . . ?
C5A S4A C4A C3A 1.1(10) . . . . ?
C6A S5A C7A S7A 179.2(7) . . . . ?
C6A S5A C7A C8A -1.3(11) . . . . ?
C6A S6A C8A S8A 178.0(7) . . . . ?
C6A S6A C8A C7A 1.6(11) . . . . ?
C7A S5A C6A S6A 2.4(8) . . . . ?
C7A S5A C6A C5A 179.0(10) . . . . ?
C7A S7A C9A C10A 46.9(11) . . . . ?
C8A S6A C6A S5A -2.5(7) . . . . ?
C8A S6A C6A C5A -179.2(10) . . . . ?
C8A S8A C10A C9A 47.5(10) . . . . ?
C9A S7A C7A S5A 165.0(7) . . . . ?
C9A S7A C7A C8A -14.4(13) . . . . ?
C10A S8A C8A S6A 168.4(7) . . . . ?
C10A S8A C8A C7A -15.7(13) . . . . ?
Fe01 O1 C1 O3 -179.4(12) . . . . ?
Fe01 O1 C1 C2 0.0(15) . . . . ?
Fe01 O2 C2 O4 169.7(12) . . . . ?
Fe01 O2 C2 C1 -12.5(14) . . . . ?
Fe01 O5 C3 O7 -174.1(12) . . . . ?
Fe01 O5 C3 C4 8.7(16) . . . . ?
Fe01 O6 C4 O8 -178.9(13) . . . . ?
Fe01 O6 C4 C3 2.8(16) . . . . ?
Fe01 O9 C5 O11 -175.7(11) . . . . ?
Fe01 O9 C5 C6 3.3(14) . . . . ?
Fe01 O10 C6 O12 175.9(13) . . . . ?
Fe01 O10 C6 C5 -4.0(16) . . . . ?
O1 C1 C2 O2 8.4(17) . . . . ?
O1 C1 C2 O4 -173.6(13) . . . . ?
O3 C1 C2 O2 -172.1(13) . . . . ?
O3 C1 C2 O4 6(2) . . . . ?
O5 C3 C4 O6 -7.7(19) . . . . ?
O5 C3 C4 O8 173.9(14) . . . . ?
O7 C3 C4 O6 174.9(13) . . . . ?
O7 C3 C4 O8 -4(2) . . . . ?
O9 C5 C6 O10 0.5(18) . . . . ?
O9 C5 C6 O12 -179.4(13) . . . . ?
O11 C5 C6 O10 179.6(13) . . . . ?
O11 C5 C6 O12 0(2) . . . . ?
C7 C8 C9 C10 6(2) . . . . ?
C8 C7 C12 C11 3(3) . . . . ?
C8 C7 C13 O13 17(3) . . . . ?
C8 C9 C10 C11 -4(3) . . . . ?
C9 C10 C11 C12 1(3) . . . . ?
C10 C11 C12 C7 -1(3) . . . . ?
C12 C7 C8 C9 -6(2) . . . . ?
C12 C7 C13 O13 -161(2) . . . . ?
C13 C7 C8 C9 175.6(17) . . . . ?
C13 C7 C12 C11 -178.3(18) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_X140909C
_database_code_depnum_ccdc_archive 'CCDC 2324163'
loop_
_audit_author_name
_audit_author_address
'Toby J. Blundell'
;University of Durham
United Kingdom
;
_audit_update_record             
;
2024-01-08 deposited with the CCDC.	2024-03-04 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C56 H44 Fe O14 S40'
_chemical_formula_moiety         'C6 Fe O12, 5(C10 H8 S8), C2 H6 O, 2(H2 O)'
_chemical_formula_weight         2279.20
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   11.1233(2)
_cell_length_b                   11.5487(2)
_cell_length_c                   35.1801(6)
_cell_angle_alpha                89.381(6)
_cell_angle_beta                 85.771(6)
_cell_angle_gamma                69.934(5)
_cell_volume                     4232.87(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    24013
_cell_measurement_theta_min      3.01
_cell_measurement_theta_max      25.09
_cell_measurement_temperature    293
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.030
_exptl_crystal_density_diffrn    1.788
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2316.00
_exptl_absorpt_coefficient_mu    1.223
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.593
_exptl_absorpt_correction_T_max  0.964

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      293
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS VII'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            44010
_diffrn_reflns_av_R_equivalents  0.0708
_diffrn_reflns_theta_max         25.028
_diffrn_reflns_theta_min         3.010
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_limit_l_max       39
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             14933
_reflns_number_gt                10788
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0844
_refine_ls_R_factor_gt           0.0595
_refine_ls_wR_factor_ref         0.1863
_refine_ls_wR_factor_gt          0.1699
_refine_ls_number_restraints     3
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         14933
_refine_ls_number_parameters     1015
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0962P)²+5.3544P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         1.08
_refine_diff_density_min         -0.72
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Fe Fe 0.3463 0.8444
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.15905(7) 0.47719(6) 0.25207(2) 0.0405(2) Uani 1 2 d . . .
S1 S 0.31888(14) 0.51635(12) -0.16225(3) 0.0434(3) Uani 1 2 d . . .
S2 S 0.38733(14) 0.19873(11) -0.15834(3) 0.0431(3) Uani 1 2 d . . .
S3 S 0.26632(14) 0.50929(11) -0.07863(3) 0.0416(3) Uani 1 2 d . . .
S4 S 0.32339(14) 0.24305(11) -0.07622(3) 0.0433(3) Uani 1 2 d . . .
S5 S 0.16684(15) 0.53610(12) 0.00942(4) 0.0483(4) Uani 1 2 d . . .
S6 S 0.23016(14) 0.26885(11) 0.01437(4) 0.0455(3) Uani 1 2 d . . .
S7 S 0.04218(16) 0.58802(13) 0.08752(4) 0.0569(4) Uani 1 2 d . . .
S8 S 0.11525(15) 0.27136(13) 0.09160(4) 0.0511(4) Uani 1 2 d . . .
S9 S 0.69098(16) 0.32829(12) -0.14698(4) 0.0518(4) Uani 1 2 d . . .
S10 S 0.77160(14) 0.00638(11) -0.14290(4) 0.0434(3) Uani 1 2 d . . .
S11 S 0.63982(14) 0.31925(11) -0.06389(3) 0.0446(3) Uani 1 2 d . . .
S12 S 0.70376(15) 0.05202(12) -0.06105(4) 0.0459(3) Uani 1 2 d . . .
S13 S 0.54966(15) 0.34316(11) 0.02539(3) 0.0450(3) Uani 1 2 d . . .
S14 S 0.60609(15) 0.07601(11) 0.02869(4) 0.0463(3) Uani 1 2 d . . .
S15 S 0.45701(15) 0.39290(12) 0.10564(4) 0.0481(4) Uani 1 2 d . . .
S16 S 0.51788(15) 0.07397(12) 0.10909(4) 0.0490(4) Uani 1 2 d . . .
S17 S 1.09811(14) 0.11741(12) -0.12844(4) 0.0446(3) Uani 1 2 d . . .
S18 S 1.17273(15) -0.20409(12) -0.12138(4) 0.0492(4) Uani 1 2 d . . .
S19 S 1.01740(15) 0.11794(12) -0.04715(4) 0.0470(3) Uani 1 2 d . . .
S20 S 1.08114(15) -0.14855(11) -0.04158(4) 0.0477(3) Uani 1 2 d . . .
S21 S 0.09709(19) 0.59667(13) 0.40348(4) 0.0640(5) Uani 1 2 d . . .
S22 S 0.09099(13) 0.29609(12) 0.40605(4) 0.0420(3) Uani 1 2 d . . .
S23 S 0.16647(13) 0.55155(11) 0.48238(3) 0.0399(3) Uani 1 2 d . . .
S24 S 0.17563(15) 0.29593(12) 0.48285(4) 0.0477(4) Uani 1 2 d . . .
S25 S 0.26371(13) 0.51977(11) 0.56752(3) 0.0413(3) Uani 1 2 d . . .
S26 S 0.26951(15) 0.26533(13) 0.56774(4) 0.0496(4) Uani 1 2 d . . .
S27 S 0.36162(16) 0.50741(13) 0.64457(4) 0.0526(4) Uani 1 2 d . . .
S28 S 0.36469(18) 0.21394(14) 0.64507(4) 0.0623(4) Uani 1 2 d . . .
S29 S 0.46220(13) 0.37060(12) 0.42579(4) 0.0475(3) Uani 1 2 d . . .
S30 S 0.54566(14) 0.04789(13) 0.42010(4) 0.0474(3) Uani 1 2 d . . .
S31 S 0.56520(13) 0.32084(12) 0.50131(4) 0.0437(3) Uani 1 2 d . . .
S32 S 0.63861(13) 0.05193(11) 0.49518(4) 0.0425(3) Uani 1 2 d . . .
S33 S 0.65292(14) 0.29238(12) 0.58776(4) 0.0443(3) Uani 1 2 d . . .
S34 S 0.73570(13) 0.02434(11) 0.57969(4) 0.0414(3) Uani 1 2 d . . .
S35 S 0.70436(19) 0.29456(14) 0.66799(4) 0.0678(5) Uani 1 2 d . . .
S36 S 0.79054(16) -0.02802(13) 0.65976(4) 0.0537(4) Uani 1 2 d . . .
S37 S 0.84678(14) 0.20550(11) 0.38282(4) 0.0457(3) Uani 1 2 d . . .
S38 S 0.92666(13) -0.11459(11) 0.37280(3) 0.0401(3) Uani 1 2 d . . .
S39 S 0.91864(13) 0.14950(11) 0.46095(3) 0.0387(3) Uani 1 2 d . . .
S40 S 0.98725(13) -0.11795(11) 0.45356(3) 0.0371(3) Uani 1 2 d . . .
O1 O 0.0371(4) 0.5797(3) 0.21570(10) 0.0521(9) Uani 1 2 d . . .
O2 O 0.0727(4) 0.6291(3) 0.28450(10) 0.0491(9) Uani 1 2 d . . .
O3 O -0.1152(5) 0.7606(4) 0.21031(14) 0.0784(14) Uani 1 2 d . . .
O4 O -0.0738(5) 0.8136(5) 0.28311(15) 0.108(2) Uani 1 2 d . . .
O5 O 0.2997(4) 0.5330(4) 0.22990(11) 0.0577(11) Uani 1 2 d . . .
O6 O 0.2917(4) 0.3999(3) 0.28955(10) 0.0525(10) Uani 1 2 d . . .
O7 O 0.4802(5) 0.5527(6) 0.24581(15) 0.1009(18) Uani 1 2 d . . .
O8 O 0.4987(4) 0.3644(5) 0.29812(13) 0.0810(14) Uani 1 2 d . . .
O9 O 0.2041(4) 0.3291(4) 0.21854(11) 0.0640(11) Uani 1 2 d . . .
O10 O 0.0400(4) 0.3983(4) 0.27755(10) 0.0553(10) Uani 1 2 d . . .
O11 O 0.1643(10) 0.1546(6) 0.2135(2) 0.178(4) Uani 1 2 d . . .
O12 O -0.0106(8) 0.2307(6) 0.27519(18) 0.135(3) Uani 1 2 d . . .
O13 O -0.0306(12) 0.0127(9) 0.2435(2) 0.213(5) Uani 1 2 d . . .
O14 O 0.7293(7) 0.3007(7) 0.2420(2) 0.157(3) Uani 1 2 d . . .
O15 O 0.4865(16) 0.0741(17) 0.2378(6) 0.390(10) Uiso 1 2 d . . .
C1 C 0.2840(5) 0.4205(5) -0.19696(14) 0.0419(12) Uani 1 2 d . . .
C2 C 0.3832(6) 0.2938(5) -0.19982(14) 0.0482(14) Uani 1 2 d . . .
C3 C 0.3139(5) 0.4292(4) -0.12194(13) 0.0343(11) Uani 1 2 d . . .
C4 C 0.3395(5) 0.3061(4) -0.12083(13) 0.0345(11) Uani 1 2 d . . .
C5 C 0.2689(5) 0.3829(4) -0.05183(13) 0.0352(11) Uani 1 2 d . . .
C6 C 0.2270(5) 0.3946(4) -0.01391(13) 0.0353(11) Uani 1 2 d . . .
C7 C 0.1179(5) 0.4804(4) 0.05167(13) 0.0391(12) Uani 1 2 d . . .
C8 C 0.1476(5) 0.3568(4) 0.05411(12) 0.0337(11) Uani 1 2 d . . .
C9 C 0.0925(6) 0.4912(5) 0.12780(15) 0.0533(15) Uani 1 2 d . . .
C10 C 0.0516(6) 0.3819(5) 0.13014(15) 0.0522(14) Uani 1 2 d . . .
C11 C 0.7905(5) 0.2133(5) -0.18052(15) 0.0467(13) Uani 1 2 d . . .
C12 C 0.7509(6) 0.1036(5) -0.18371(14) 0.0488(14) Uani 1 2 d . . .
C13 C 0.6887(5) 0.2382(4) -0.10713(13) 0.0355(11) Uani 1 2 d . . .
C14 C 0.7188(5) 0.1145(4) -0.10587(13) 0.0364(11) Uani 1 2 d . . .
C15 C 0.6446(5) 0.1917(4) -0.03673(13) 0.0362(11) Uani 1 2 d . . .
C16 C 0.6049(5) 0.2030(4) 0.00123(13) 0.0377(11) Uani 1 2 d . . .
C17 C 0.5169(5) 0.2837(4) 0.06934(13) 0.0343(11) Uani 1 2 d . . .
C18 C 0.5424(5) 0.1602(4) 0.07062(13) 0.0358(11) Uani 1 2 d . . .
C19 C 0.4676(6) 0.2976(5) 0.14681(14) 0.0446(13) Uani 1 2 d . . .
C20 C 0.4200(5) 0.1925(5) 0.14195(15) 0.0478(13) Uani 1 2 d . . .
C21 C 1.1830(5) -0.0025(5) -0.16290(15) 0.0477(13) Uani 1 2 d . . .
C22 C 1.1377(5) -0.1104(5) -0.16318(15) 0.0473(13) Uani 1 2 d . . .
C23 C 1.0809(5) 0.0322(4) -0.08895(13) 0.0360(11) Uani 1 2 d . . .
C24 C 1.1107(5) -0.0923(4) -0.08618(14) 0.0380(11) Uani 1 2 d . . .
C25 C 1.0217(5) -0.0069(4) -0.01881(13) 0.0392(11) Uani 1 2 d . . .
C26 C 0.0433(9) 0.5202(6) 0.36989(18) 0.082(2) Uani 1 2 d . . .
C27 C 0.0915(7) 0.3888(6) 0.36544(15) 0.0643(18) Uani 1 2 d . . .
C28 C 0.1275(5) 0.4950(4) 0.44123(13) 0.0345(11) Uani 1 2 d . . .
C29 C 0.1301(4) 0.3768(4) 0.44167(12) 0.0305(10) Uani 1 2 d . . .
C30 C 0.2012(4) 0.4138(4) 0.50669(12) 0.0340(11) Uani 1 2 d . . .
C31 C 0.2413(5) 0.4008(4) 0.54305(12) 0.0336(11) Uani 1 2 d . . .
C32 C 0.3175(5) 0.4334(5) 0.60810(13) 0.0381(12) Uani 1 2 d . . .
C33 C 0.3203(5) 0.3164(5) 0.60773(13) 0.0376(11) Uani 1 2 d . . .
C34 C 0.3125(7) 0.4353(6) 0.68569(16) 0.0708(19) Uani 1 2 d . . .
C35 C 0.3219(14) 0.3150(8) 0.6844(2) 0.166(6) Uani 1 2 d . . .
C36 C 0.4931(6) 0.2739(5) 0.38378(16) 0.0531(15) Uani 1 2 d . . .
C37 C 0.4503(6) 0.1638(5) 0.38937(16) 0.0517(14) Uani 1 2 d . . .
C38 C 0.5328(5) 0.2613(5) 0.45944(14) 0.0396(12) Uani 1 2 d . . .
C39 C 0.5659(5) 0.1376(5) 0.45697(13) 0.0363(11) Uani 1 2 d . . .
C40 C 0.6275(4) 0.1792(4) 0.52280(13) 0.0338(11) Uani 1 2 d . . .
C41 C 0.6666(4) 0.1674(4) 0.55959(14) 0.0360(11) Uani 1 2 d . . .
C42 C 0.7054(5) 0.2067(5) 0.62833(14) 0.0416(12) Uani 1 2 d . . .
C43 C 0.7416(5) 0.0821(5) 0.62479(13) 0.0379(11) Uani 1 2 d . . .
C44 C 0.7732(10) 0.1786(7) 0.70138(19) 0.098(3) Uani 1 2 d . . .
C45 C 0.7481(9) 0.0669(7) 0.70142(18) 0.089(2) Uani 1 2 d . . .
C46 C 0.8497(5) 0.1170(5) 0.34069(13) 0.0423(12) Uani 1 2 d . . .
C47 C 0.8121(5) 0.0052(4) 0.34799(14) 0.0389(11) Uani 1 2 d . . .
C48 C 0.9039(5) 0.0919(4) 0.41660(13) 0.0335(11) Uani 1 2 d . . .
C49 C 0.9350(4) -0.0318(4) 0.41281(12) 0.0306(10) Uani 1 2 d . . .
C50 C 0.9807(5) 0.0062(4) 0.48170(12) 0.0317(10) Uani 1 2 d . . .
C51 C -0.0350(5) 0.6859(5) 0.22794(15) 0.0457(13) Uani 1 2 d . . .
C52 C -0.0138(6) 0.7138(5) 0.26860(16) 0.0516(14) Uani 1 2 d . . .
C53 C 0.3949(6) 0.5075(6) 0.24964(17) 0.0545(15) Uani 1 2 d . . .
C54 C 0.3978(6) 0.4155(5) 0.28205(15) 0.0515(14) Uani 1 2 d . . .
C55 C 0.1442(9) 0.2546(6) 0.22897(19) 0.084(2) Uani 1 2 d . . .
C56 C 0.0509(7) 0.2937(6) 0.26294(18) 0.0696(19) Uani 1 2 d . . .
C57 C 0.566(2) 0.0598(17) 0.2700(5) 0.263(9) Uiso 1 2 d . . .
C58 C 0.6687(19) -0.058(2) 0.2641(7) 0.385(15) Uiso 1 2 d . . .
H1A H 0.20063 0.41405 -0.18992 0.0503 Uiso 1 2 calc R . .
H1B H 0.28021 0.45906 -0.22169 0.0503 Uiso 1 2 calc R . .
H2A H 0.46695 0.30176 -0.20469 0.0578 Uiso 1 2 calc R . .
H2B H 0.36808 0.25141 -0.22165 0.0578 Uiso 1 2 calc R . .
H9A H 0.1854 0.46325 0.12714 0.0640 Uiso 1 2 calc R . .
H9B H 0.05924 0.5406 0.15086 0.0640 Uiso 1 2 calc R . .
H10A H -0.04135 0.40988 0.13099 0.0627 Uiso 1 2 calc R . .
H10B H 0.07716 0.34062 0.15391 0.0627 Uiso 1 2 calc R . .
H11A H 0.78971 0.25035 -0.20541 0.0561 Uiso 1 2 calc R . .
H11B H 0.87803 0.18638 -0.1731 0.0561 Uiso 1 2 calc R . .
H12A H 0.79938 0.05437 -0.20551 0.0586 Uiso 1 2 calc R . .
H12B H 0.661 0.13171 -0.18887 0.0586 Uiso 1 2 calc R . .
H13A H 0.00519 0.03497 0.22463 0.2553 Uiso 1 2 d . . .
H13B H -0.10953 0.05638 0.24848 0.2553 Uiso 1 2 d . . .
H14A H 0.68027 0.26184 0.2493 0.1878 Uiso 1 2 d . . .
H14B H 0.74998 0.32584 0.26207 0.1878 Uiso 1 2 d . . .
H15 H 0.44489 0.14725 0.23529 0.4682 Uiso 1 2 calc R . .
H19A H 0.55648 0.26477 0.15298 0.0535 Uiso 1 2 calc R . .
H19B H 0.41845 0.34853 0.16823 0.0535 Uiso 1 2 calc R . .
H20A H 0.33413 0.22486 0.13331 0.0574 Uiso 1 2 calc R . .
H20B H 0.41413 0.15581 0.16663 0.0574 Uiso 1 2 calc R . .
H21A H 1.17592 0.03325 -0.18808 0.0572 Uiso 1 2 calc R . .
H21B H 1.27321 -0.03218 -0.15807 0.0572 Uiso 1 2 calc R . .
H22A H 1.17766 -0.16142 -0.18552 0.0567 Uiso 1 2 calc R . .
H22B H 1.04566 -0.08051 -0.16531 0.0567 Uiso 1 2 calc R . .
H26A H -0.04899 0.54429 0.37502 0.0980 Uiso 1 2 calc R . .
H26B H 0.05775 0.55368 0.34526 0.0980 Uiso 1 2 calc R . .
H27A H 0.17933 0.36533 0.35451 0.0772 Uiso 1 2 calc R . .
H27B H 0.04239 0.36724 0.34679 0.0772 Uiso 1 2 calc R . .
H34A H 0.36154 0.44451 0.70641 0.0849 Uiso 1 2 calc R . .
H34B H 0.22333 0.48301 0.69279 0.0849 Uiso 1 2 calc R . .
H35A H 0.23877 0.31388 0.69446 0.1997 Uiso 1 2 calc R . .
H35B H 0.38158 0.27474 0.7032 0.1997 Uiso 1 2 calc R . .
H36A H 0.44917 0.32262 0.36309 0.0637 Uiso 1 2 calc R . .
H36B H 0.58444 0.24509 0.3764 0.0637 Uiso 1 2 calc R . .
H37A H 0.45267 0.12627 0.36467 0.0621 Uiso 1 2 calc R . .
H37B H 0.36186 0.19222 0.39997 0.0621 Uiso 1 2 calc R . .
H44A H 0.86557 0.15784 0.69793 0.1181 Uiso 1 2 calc R . .
H44B H 0.74654 0.21545 0.72663 0.1181 Uiso 1 2 calc R . .
H45A H 0.65679 0.08651 0.7076 0.1068 Uiso 1 2 calc R . .
H45B H 0.79179 0.01776 0.7221 0.1068 Uiso 1 2 calc R . .
H46A H 0.79199 0.17 0.32329 0.0507 Uiso 1 2 calc R . .
H46B H 0.93555 0.09086 0.32816 0.0507 Uiso 1 2 calc R . .
H47A H 0.80329 -0.01395 0.32475 0.0466 Uiso 1 2 calc R . .
H47B H 0.73476 0.04013 0.3585 0.0466 Uiso 1 2 calc R . .
H57A H 0.60005 0.12634 0.2708 0.3150 Uiso 1 2 calc R . .
H57B H 0.51553 0.06041 0.29381 0.3150 Uiso 1 2 calc R . .
H58A H 0.74889 -0.04422 0.25932 0.4621 Uiso 1 2 calc R . .
H58B H 0.65349 -0.10013 0.24264 0.4621 Uiso 1 2 calc R . .
H58C H 0.67196 -0.10691 0.28645 0.4621 Uiso 1 2 calc R . .



#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Fe1 O1 2.000(4) yes . .
Fe1 O2 2.007(3) yes . .
Fe1 O5 1.993(5) yes . .
Fe1 O6 2.018(4) yes . .
Fe1 O9 1.984(4) yes . .
Fe1 O10 2.006(5) yes . .
S1 C1 1.806(6) yes . .
S1 C3 1.739(5) yes . .
S2 C2 1.810(5) yes . .
S2 C4 1.744(5) yes . .
S3 C3 1.742(5) yes . .
S3 C5 1.723(5) yes . .
S4 C4 1.746(5) yes . .
S4 C5 1.730(5) yes . .
S5 C6 1.729(5) yes . .
S5 C7 1.738(5) yes . .
S6 C6 1.743(5) yes . .
S6 C8 1.741(4) yes . .
S7 C7 1.733(5) yes . .
S7 C9 1.796(6) yes . .
S8 C8 1.729(5) yes . .
S8 C10 1.801(5) yes . .
S9 C11 1.793(5) yes . .
S9 C13 1.741(5) yes . .
S10 C12 1.792(5) yes . .
S10 C14 1.738(5) yes . .
S11 C13 1.745(5) yes . .
S11 C15 1.735(5) yes . .
S12 C14 1.747(5) yes . .
S12 C15 1.728(5) yes . .
S13 C16 1.729(5) yes . .
S13 C17 1.750(5) yes . .
S14 C16 1.744(5) yes . .
S14 C18 1.740(5) yes . .
S15 C17 1.732(5) yes . .
S15 C19 1.796(5) yes . .
S16 C18 1.732(5) yes . .
S16 C20 1.795(5) yes . .
S17 C21 1.802(5) yes . .
S17 C23 1.731(5) yes . .
S18 C22 1.801(5) yes . .
S18 C24 1.725(5) yes . .
S19 C23 1.743(5) yes . .
S19 C25 1.733(5) yes . .
S20 C24 1.744(5) yes . .
S20 C25 1.722(5) yes . .
S21 C26 1.739(9) yes . .
S21 C28 1.737(5) yes . .
S22 C27 1.777(6) yes . .
S22 C29 1.736(5) yes . .
S23 C28 1.737(5) yes . .
S23 C30 1.734(5) yes . .
S24 C29 1.727(4) yes . .
S24 C30 1.722(5) yes . .
S25 C31 1.727(5) yes . .
S25 C32 1.754(5) yes . .
S26 C31 1.725(5) yes . .
S26 C33 1.735(5) yes . .
S27 C32 1.738(6) yes . .
S27 C34 1.804(7) yes . .
S28 C33 1.741(5) yes . .
S28 C35 1.749(8) yes . .
S29 C36 1.802(6) yes . .
S29 C38 1.743(5) yes . .
S30 C37 1.803(6) yes . .
S30 C39 1.743(5) yes . .
S31 C38 1.745(6) yes . .
S31 C40 1.732(5) yes . .
S32 C39 1.739(5) yes . .
S32 C40 1.735(5) yes . .
S33 C41 1.717(5) yes . .
S33 C42 1.747(5) yes . .
S34 C41 1.733(5) yes . .
S34 C43 1.742(5) yes . .
S35 C42 1.731(6) yes . .
S35 C44 1.776(7) yes . .
S36 C43 1.737(5) yes . .
S36 C45 1.775(7) yes . .
S37 C46 1.801(5) yes . .
S37 C48 1.744(5) yes . .
S38 C47 1.797(5) yes . .
S38 C49 1.736(5) yes . .
S39 C48 1.743(5) yes . .
S39 C50 1.736(4) yes . .
S40 C49 1.755(4) yes . .
S40 C50 1.729(5) yes . .
O1 C51 1.272(6) yes . .
O2 C52 1.271(6) yes . .
O3 C51 1.212(7) yes . .
O4 C52 1.212(7) yes . .
O5 C53 1.257(8) yes . .
O6 C54 1.263(8) yes . .
O7 C53 1.229(10) yes . .
O8 C54 1.249(7) yes . .
O9 C55 1.292(11) yes . .
O10 C56 1.282(8) yes . .
O11 C55 1.225(10) yes . .
O12 C56 1.214(12) yes . .
O15 C57 1.46(3) yes . .
C1 C2 1.499(6) yes . .
C3 C4 1.351(7) yes . .
C5 C6 1.373(6) yes . .
C7 C8 1.354(7) yes . .
C9 C10 1.481(10) yes . .
C11 C12 1.484(9) yes . .
C13 C14 1.352(7) yes . .
C15 C16 1.369(6) yes . .
C17 C18 1.355(7) yes . .
C19 C20 1.497(9) yes . .
C21 C22 1.497(9) yes . .
C23 C24 1.364(7) yes . .
C25 C25 1.367(6) yes . 2_755
C26 C27 1.431(9) yes . .
C28 C29 1.355(7) yes . .
C30 C31 1.375(6) yes . .
C32 C33 1.342(8) yes . .
C34 C35 1.358(13) yes . .
C36 C37 1.509(10) yes . .
C38 C39 1.348(7) yes . .
C40 C41 1.386(7) yes . .
C42 C43 1.359(7) yes . .
C44 C45 1.411(13) yes . .
C46 C47 1.502(8) yes . .
C48 C49 1.355(7) yes . .
C50 C50 1.378(6) yes . 2_756
C51 C52 1.522(8) yes . .
C53 C54 1.544(8) yes . .
C55 C56 1.489(10) yes . .
C57 C58 1.45(2) yes . .
O13 H13A 0.831(10) no . .
O13 H13B 0.856(11) no . .
O14 H14A 0.843(9) no . .
O14 H14B 0.841(8) no . .
O15 H15 0.820 no . .
C1 H1A 0.970 no . .
C1 H1B 0.970 no . .
C2 H2A 0.970 no . .
C2 H2B 0.970 no . .
C9 H9A 0.970 no . .
C9 H9B 0.970 no . .
C10 H10A 0.970 no . .
C10 H10B 0.970 no . .
C11 H11A 0.970 no . .
C11 H11B 0.970 no . .
C12 H12A 0.970 no . .
C12 H12B 0.970 no . .
C19 H19A 0.970 no . .
C19 H19B 0.970 no . .
C20 H20A 0.970 no . .
C20 H20B 0.970 no . .
C21 H21A 0.970 no . .
C21 H21B 0.970 no . .
C22 H22A 0.970 no . .
C22 H22B 0.970 no . .
C26 H26A 0.970 no . .
C26 H26B 0.970 no . .
C27 H27A 0.970 no . .
C27 H27B 0.970 no . .
C34 H34A 0.970 no . .
C34 H34B 0.970 no . .
C35 H35A 0.970 no . .
C35 H35B 0.970 no . .
C36 H36A 0.970 no . .
C36 H36B 0.970 no . .
C37 H37A 0.970 no . .
C37 H37B 0.970 no . .
C44 H44A 0.970 no . .
C44 H44B 0.970 no . .
C45 H45A 0.970 no . .
C45 H45B 0.970 no . .
C46 H46A 0.970 no . .
C46 H46B 0.970 no . .
C47 H47A 0.870 no . .
C47 H47B 0.870 no . .
C57 H57A 0.970 no . .
C57 H57B 0.970 no . .
C58 H58A 0.960 no . .
C58 H58B 0.960 no . .
C58 H58C 0.960 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
O1 Fe1 O2 80.24(14) yes . . .
O1 Fe1 O5 91.65(17) yes . . .
O1 Fe1 O6 169.92(19) yes . . .
O1 Fe1 O9 91.68(16) yes . . .
O1 Fe1 O10 96.92(17) yes . . .
O2 Fe1 O5 95.04(17) yes . . .
O2 Fe1 O6 93.57(15) yes . . .
O2 Fe1 O9 167.05(19) yes . . .
O2 Fe1 O10 89.58(16) yes . . .
O5 Fe1 O6 80.91(17) yes . . .
O5 Fe1 O9 95.29(18) yes . . .
O5 Fe1 O10 170.86(15) yes . . .
O6 Fe1 O9 95.75(16) yes . . .
O6 Fe1 O10 90.95(17) yes . . .
O9 Fe1 O10 81.31(18) yes . . .
C1 S1 C3 98.8(3) yes . . .
C2 S2 C4 103.0(2) yes . . .
C3 S3 C5 95.7(2) yes . . .
C4 S4 C5 95.1(2) yes . . .
C6 S5 C7 95.5(2) yes . . .
C6 S6 C8 95.3(2) yes . . .
C7 S7 C9 98.4(2) yes . . .
C8 S8 C10 104.2(3) yes . . .
C11 S9 C13 100.6(2) yes . . .
C12 S10 C14 101.5(2) yes . . .
C13 S11 C15 95.5(2) yes . . .
C14 S12 C15 95.7(2) yes . . .
C16 S13 C17 95.6(2) yes . . .
C16 S14 C18 95.4(2) yes . . .
C17 S15 C19 101.7(2) yes . . .
C18 S16 C20 101.4(2) yes . . .
C21 S17 C23 101.6(2) yes . . .
C22 S18 C24 100.2(2) yes . . .
C23 S19 C25 95.9(2) yes . . .
C24 S20 C25 95.7(2) yes . . .
C26 S21 C28 103.0(3) yes . . .
C27 S22 C29 102.6(3) yes . . .
C28 S23 C30 95.1(2) yes . . .
C29 S24 C30 95.9(2) yes . . .
C31 S25 C32 95.3(2) yes . . .
C31 S26 C33 95.5(2) yes . . .
C32 S27 C34 100.6(3) yes . . .
C33 S28 C35 101.3(3) yes . . .
C36 S29 C38 100.4(2) yes . . .
C37 S30 C39 101.7(3) yes . . .
C38 S31 C40 95.2(2) yes . . .
C39 S32 C40 94.9(2) yes . . .
C41 S33 C42 95.3(2) yes . . .
C41 S34 C43 95.3(2) yes . . .
C42 S35 C44 101.5(3) yes . . .
C43 S36 C45 100.7(3) yes . . .
C46 S37 C48 102.8(2) yes . . .
C47 S38 C49 99.7(2) yes . . .
C48 S39 C50 95.3(2) yes . . .
C49 S40 C50 95.8(2) yes . . .
Fe1 O1 C51 115.9(3) yes . . .
Fe1 O2 C52 114.6(3) yes . . .
Fe1 O5 C53 114.2(4) yes . . .
Fe1 O6 C54 114.4(3) yes . . .
Fe1 O9 C55 113.5(4) yes . . .
Fe1 O10 C56 113.9(4) yes . . .
S1 C1 C2 112.0(4) yes . . .
S2 C2 C1 115.5(4) yes . . .
S1 C3 S3 116.7(3) yes . . .
S1 C3 C4 126.8(4) yes . . .
S3 C3 C4 116.5(4) yes . . .
S2 C4 S4 114.3(3) yes . . .
S2 C4 C3 128.8(4) yes . . .
S4 C4 C3 117.0(3) yes . . .
S3 C5 S4 115.5(3) yes . . .
S3 C5 C6 121.4(4) yes . . .
S4 C5 C6 123.1(4) yes . . .
S5 C6 S6 114.9(3) yes . . .
S5 C6 C5 122.3(4) yes . . .
S6 C6 C5 122.8(4) yes . . .
S5 C7 S7 116.8(3) yes . . .
S5 C7 C8 117.0(3) yes . . .
S7 C7 C8 126.1(4) yes . . .
S6 C8 S8 114.1(3) yes . . .
S6 C8 C7 116.8(4) yes . . .
S8 C8 C7 129.1(3) yes . . .
S7 C9 C10 115.4(4) yes . . .
S8 C10 C9 115.3(4) yes . . .
S9 C11 C12 114.3(4) yes . . .
S10 C12 C11 115.9(4) yes . . .
S9 C13 S11 115.2(3) yes . . .
S9 C13 C14 127.9(4) yes . . .
S11 C13 C14 116.8(4) yes . . .
S10 C14 S12 114.4(3) yes . . .
S10 C14 C13 129.1(4) yes . . .
S12 C14 C13 116.6(3) yes . . .
S11 C15 S12 115.1(3) yes . . .
S11 C15 C16 121.5(4) yes . . .
S12 C15 C16 123.4(4) yes . . .
S13 C16 S14 115.2(3) yes . . .
S13 C16 C15 122.8(4) yes . . .
S14 C16 C15 122.0(4) yes . . .
S13 C17 S15 114.4(3) yes . . .
S13 C17 C18 116.7(3) yes . . .
S15 C17 C18 129.0(4) yes . . .
S14 C18 S16 114.9(3) yes . . .
S14 C18 C17 117.1(4) yes . . .
S16 C18 C17 128.0(4) yes . . .
S15 C19 C20 114.2(4) yes . . .
S16 C20 C19 114.8(4) yes . . .
S17 C21 C22 115.4(4) yes . . .
S18 C22 C21 113.7(4) yes . . .
S17 C23 S19 115.2(3) yes . . .
S17 C23 C24 128.8(4) yes . . .
S19 C23 C24 116.0(4) yes . . .
S18 C24 S20 114.4(3) yes . . .
S18 C24 C23 128.7(4) yes . . .
S20 C24 C23 116.9(4) yes . . .
S19 C25 S20 115.4(3) yes . . .
S19 C25 C25 122.1(4) yes . . 2_755
S20 C25 C25 122.5(4) yes . . 2_755
S21 C26 C27 122.4(5) yes . . .
S22 C27 C26 119.2(4) yes . . .
S21 C28 S23 114.9(3) yes . . .
S21 C28 C29 127.9(4) yes . . .
S23 C28 C29 117.1(3) yes . . .
S22 C29 S24 115.3(3) yes . . .
S22 C29 C28 128.1(4) yes . . .
S24 C29 C28 116.6(4) yes . . .
S23 C30 S24 115.2(3) yes . . .
S23 C30 C31 122.5(4) yes . . .
S24 C30 C31 122.2(4) yes . . .
S25 C31 S26 115.4(3) yes . . .
S25 C31 C30 122.4(4) yes . . .
S26 C31 C30 122.2(4) yes . . .
S25 C32 S27 117.1(3) yes . . .
S25 C32 C33 116.3(4) yes . . .
S27 C32 C33 126.6(4) yes . . .
S26 C33 S28 117.5(3) yes . . .
S26 C33 C32 117.4(4) yes . . .
S28 C33 C32 125.0(4) yes . . .
S27 C34 C35 120.8(5) yes . . .
S28 C35 C34 128.4(7) yes . . .
S29 C36 C37 113.2(4) yes . . .
S30 C37 C36 114.4(4) yes . . .
S29 C38 S31 115.2(3) yes . . .
S29 C38 C39 128.2(4) yes . . .
S31 C38 C39 116.6(4) yes . . .
S30 C39 S32 113.6(3) yes . . .
S30 C39 C38 128.9(4) yes . . .
S32 C39 C38 117.5(4) yes . . .
S31 C40 S32 115.6(3) yes . . .
S31 C40 C41 122.6(4) yes . . .
S32 C40 C41 121.8(4) yes . . .
S33 C41 S34 115.7(3) yes . . .
S33 C41 C40 122.5(4) yes . . .
S34 C41 C40 121.8(4) yes . . .
S33 C42 S35 114.4(3) yes . . .
S33 C42 C43 116.8(4) yes . . .
S35 C42 C43 128.8(4) yes . . .
S34 C43 S36 115.3(3) yes . . .
S34 C43 C42 116.3(4) yes . . .
S36 C43 C42 128.4(4) yes . . .
S35 C44 C45 120.3(7) yes . . .
S36 C45 C44 119.3(6) yes . . .
S37 C46 C47 114.5(3) yes . . .
S38 C47 C46 113.9(4) yes . . .
S37 C48 S39 113.9(3) yes . . .
S37 C48 C49 128.6(4) yes . . .
S39 C48 C49 117.5(3) yes . . .
S38 C49 S40 116.3(3) yes . . .
S38 C49 C48 127.8(3) yes . . .
S40 C49 C48 115.9(4) yes . . .
S39 C50 S40 115.2(3) yes . . .
S39 C50 C50 121.8(4) yes . . 2_756
S40 C50 C50 122.9(3) yes . . 2_756
O1 C51 O3 125.6(5) yes . . .
O1 C51 C52 113.6(4) yes . . .
O3 C51 C52 120.7(5) yes . . .
O2 C52 O4 124.3(6) yes . . .
O2 C52 C51 115.6(4) yes . . .
O4 C52 C51 120.0(5) yes . . .
O5 C53 O7 125.3(6) yes . . .
O5 C53 C54 115.3(6) yes . . .
O7 C53 C54 119.3(6) yes . . .
O6 C54 O8 126.1(6) yes . . .
O6 C54 C53 113.5(5) yes . . .
O8 C54 C53 120.3(6) yes . . .
O9 C55 O11 123.6(8) yes . . .
O9 C55 C56 116.2(6) yes . . .
O11 C55 C56 120.1(9) yes . . .
O10 C56 O12 123.4(6) yes . . .
O10 C56 C55 114.9(7) yes . . .
O12 C56 C55 121.7(7) yes . . .
O15 C57 C58 106.1(17) yes . . .
H13A O13 H13B 115.0(10) no . . .
H14A O14 H14B 105.7(8) no . . .
C57 O15 H15 109.455 no . . .
S1 C1 H1A 109.214 no . . .
S1 C1 H1B 109.203 no . . .
C2 C1 H1A 109.206 no . . .
C2 C1 H1B 109.205 no . . .
H1A C1 H1B 107.895 no . . .
S2 C2 H2A 108.399 no . . .
S2 C2 H2B 108.411 no . . .
C1 C2 H2A 108.403 no . . .
C1 C2 H2B 108.396 no . . .
H2A C2 H2B 107.453 no . . .
S7 C9 H9A 108.425 no . . .
S7 C9 H9B 108.423 no . . .
C10 C9 H9A 108.427 no . . .
C10 C9 H9B 108.415 no . . .
H9A C9 H9B 107.469 no . . .
S8 C10 H10A 108.470 no . . .
S8 C10 H10B 108.458 no . . .
C9 C10 H10A 108.463 no . . .
C9 C10 H10B 108.463 no . . .
H10A C10 H10B 107.475 no . . .
S9 C11 H11A 108.694 no . . .
S9 C11 H11B 108.684 no . . .
C12 C11 H11A 108.692 no . . .
C12 C11 H11B 108.684 no . . .
H11A C11 H11B 107.620 no . . .
S10 C12 H12A 108.305 no . . .
S10 C12 H12B 108.299 no . . .
C11 C12 H12A 108.309 no . . .
C11 C12 H12B 108.301 no . . .
H12A C12 H12B 107.416 no . . .
S15 C19 H19A 108.709 no . . .
S15 C19 H19B 108.709 no . . .
C20 C19 H19A 108.702 no . . .
C20 C19 H19B 108.713 no . . .
H19A C19 H19B 107.628 no . . .
S16 C20 H20A 108.571 no . . .
S16 C20 H20B 108.561 no . . .
C19 C20 H20A 108.554 no . . .
C19 C20 H20B 108.552 no . . .
H20A C20 H20B 107.536 no . . .
S17 C21 H21A 108.423 no . . .
S17 C21 H21B 108.439 no . . .
C22 C21 H21A 108.401 no . . .
C22 C21 H21B 108.422 no . . .
H21A C21 H21B 107.471 no . . .
S18 C22 H22A 108.828 no . . .
S18 C22 H22B 108.826 no . . .
C21 C22 H22A 108.831 no . . .
C21 C22 H22B 108.823 no . . .
H22A C22 H22B 107.691 no . . .
S21 C26 H26A 106.733 no . . .
S21 C26 H26B 106.730 no . . .
C27 C26 H26A 106.731 no . . .
C27 C26 H26B 106.724 no . . .
H26A C26 H26B 106.622 no . . .
S22 C27 H27A 107.521 no . . .
S22 C27 H27B 107.531 no . . .
C26 C27 H27A 107.529 no . . .
C26 C27 H27B 107.533 no . . .
H27A C27 H27B 107.002 no . . .
S27 C34 H34A 107.121 no . . .
S27 C34 H34B 107.106 no . . .
C35 C34 H34A 107.113 no . . .
C35 C34 H34B 107.120 no . . .
H34A C34 H34B 106.806 no . . .
S28 C35 H35A 105.186 no . . .
S28 C35 H35B 105.196 no . . .
C34 C35 H35A 105.201 no . . .
C34 C35 H35B 105.203 no . . .
H35A C35 H35B 105.946 no . . .
S29 C36 H36A 108.926 no . . .
S29 C36 H36B 108.926 no . . .
C37 C36 H36A 108.931 no . . .
C37 C36 H36B 108.925 no . . .
H36A C36 H36B 107.758 no . . .
S30 C37 H37A 108.659 no . . .
S30 C37 H37B 108.654 no . . .
C36 C37 H37A 108.668 no . . .
C36 C37 H37B 108.657 no . . .
H37A C37 H37B 107.596 no . . .
S35 C44 H44A 107.241 no . . .
S35 C44 H44B 107.250 no . . .
C45 C44 H44A 107.242 no . . .
C45 C44 H44B 107.244 no . . .
H44A C44 H44B 106.862 no . . .
S36 C45 H45A 107.474 no . . .
S36 C45 H45B 107.483 no . . .
C44 C45 H45A 107.490 no . . .
C44 C45 H45B 107.486 no . . .
H45A C45 H45B 106.983 no . . .
S37 C46 H46A 108.647 no . . .
S37 C46 H46B 108.643 no . . .
C47 C46 H46A 108.638 no . . .
C47 C46 H46B 108.632 no . . .
H46A C46 H46B 107.566 no . . .
S38 C47 H47A 114.796 no . . .
S38 C47 H47B 119.480 no . . .
C46 C47 H47A 99.923 no . . .
C46 C47 H47B 99.895 no . . .
H47A C47 H47B 106.195 no . . .
O15 C57 H57A 110.497 no . . .
O15 C57 H57B 110.505 no . . .
C58 C57 H57A 110.506 no . . .
C58 C57 H57B 110.502 no . . .
H57A C57 H57B 108.684 no . . .
C57 C58 H58A 109.471 no . . .
C57 C58 H58B 109.468 no . . .
C57 C58 H58C 109.479 no . . .
H58A C58 H58B 109.465 no . . .
H58A C58 H58C 109.481 no . . .
H58B C58 H58C 109.464 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
O1 Fe1 O2 C52 0.6(3) no . . . .
O2 Fe1 O1 C51 -0.1(3) no . . . .
O1 Fe1 O5 C53 167.0(3) no . . . .
O5 Fe1 O1 C51 -95.0(3) no . . . .
O1 Fe1 O9 C55 -99.3(3) no . . . .
O9 Fe1 O1 C51 169.7(3) no . . . .
O1 Fe1 O10 C56 93.7(2) no . . . .
O10 Fe1 O1 C51 88.2(3) no . . . .
O2 Fe1 O5 C53 86.7(3) no . . . .
O5 Fe1 O2 C52 91.4(3) no . . . .
O2 Fe1 O6 C54 -97.1(3) no . . . .
O6 Fe1 O2 C52 172.5(3) no . . . .
O2 Fe1 O10 C56 173.8(2) no . . . .
O10 Fe1 O2 C52 -96.5(3) no . . . .
O5 Fe1 O6 C54 -2.6(2) no . . . .
O6 Fe1 O5 C53 -6.2(2) no . . . .
O5 Fe1 O9 C55 168.9(3) no . . . .
O9 Fe1 O5 C53 -101.2(3) no . . . .
O6 Fe1 O9 C55 87.6(3) no . . . .
O9 Fe1 O6 C54 91.9(3) no . . . .
O6 Fe1 O10 C56 -92.6(2) no . . . .
O10 Fe1 O6 C54 173.2(2) no . . . .
O9 Fe1 O10 C56 3.1(2) no . . . .
O10 Fe1 O9 C55 -2.5(3) no . . . .
C1 S1 C3 S3 -150.3(3) no . . . .
C1 S1 C3 C4 27.7(5) no . . . .
C3 S1 C1 C2 -60.9(4) no . . . .
C2 S2 C4 S4 176.0(3) no . . . .
C2 S2 C4 C3 -3.9(5) no . . . .
C4 S2 C2 C1 -31.4(5) no . . . .
C3 S3 C5 S4 4.2(3) no . . . .
C3 S3 C5 C6 -174.2(4) no . . . .
C5 S3 C3 S1 176.1(3) no . . . .
C5 S3 C3 C4 -2.1(4) no . . . .
C4 S4 C5 S3 -4.4(3) no . . . .
C4 S4 C5 C6 174.0(4) no . . . .
C5 S4 C4 S2 -176.9(3) no . . . .
C5 S4 C4 C3 3.0(4) no . . . .
C6 S5 C7 S7 -178.3(3) no . . . .
C6 S5 C7 C8 4.6(4) no . . . .
C7 S5 C6 S6 -7.1(4) no . . . .
C7 S5 C6 C5 172.9(4) no . . . .
C6 S6 C8 S8 176.2(3) no . . . .
C6 S6 C8 C7 -3.8(4) no . . . .
C8 S6 C6 S5 6.9(4) no . . . .
C8 S6 C6 C5 -173.1(4) no . . . .
C7 S7 C9 C10 -60.3(4) no . . . .
C9 S7 C7 S5 -149.6(4) no . . . .
C9 S7 C7 C8 27.2(5) no . . . .
C8 S8 C10 C9 -25.2(4) no . . . .
C10 S8 C8 S6 172.1(3) no . . . .
C10 S8 C8 C7 -7.9(5) no . . . .
C11 S9 C13 S11 162.6(3) no . . . .
C11 S9 C13 C14 -18.2(5) no . . . .
C13 S9 C11 C12 50.5(4) no . . . .
C12 S10 C14 S12 171.3(3) no . . . .
C12 S10 C14 C13 -8.9(5) no . . . .
C14 S10 C12 C11 42.2(4) no . . . .
C13 S11 C15 S12 5.1(4) no . . . .
C13 S11 C15 C16 -175.4(4) no . . . .
C15 S11 C13 S9 176.0(3) no . . . .
C15 S11 C13 C14 -3.3(4) no . . . .
C14 S12 C15 S11 -5.0(4) no . . . .
C14 S12 C15 C16 175.5(4) no . . . .
C15 S12 C14 S10 -177.4(3) no . . . .
C15 S12 C14 C13 2.8(4) no . . . .
C16 S13 C17 S15 179.5(3) no . . . .
C16 S13 C17 C18 0.1(4) no . . . .
C17 S13 C16 S14 -0.9(4) no . . . .
C17 S13 C16 C15 178.9(4) no . . . .
C16 S14 C18 S16 178.2(3) no . . . .
C16 S14 C18 C17 -1.2(4) no . . . .
C18 S14 C16 S13 1.2(4) no . . . .
C18 S14 C16 C15 -178.6(4) no . . . .
C17 S15 C19 C20 -45.4(4) no . . . .
C19 S15 C17 S13 -168.4(3) no . . . .
C19 S15 C17 C18 10.9(5) no . . . .
C18 S16 C20 C19 -47.2(4) no . . . .
C20 S16 C18 S14 -167.1(3) no . . . .
C20 S16 C18 C17 12.2(5) no . . . .
C21 S17 C23 S19 173.0(3) no . . . .
C21 S17 C23 C24 -6.6(5) no . . . .
C23 S17 C21 C22 41.6(4) no . . . .
C22 S18 C24 S20 161.3(3) no . . . .
C22 S18 C24 C23 -17.6(5) no . . . .
C24 S18 C22 C21 51.5(4) no . . . .
C23 S19 C25 S20 0.1(4) no . . . .
C23 S19 C25 C25 -178.6(4) no . . . 2_755
C25 S19 C23 S17 -179.9(3) no . . . .
C25 S19 C23 C24 -0.2(4) no . . . .
C24 S20 C25 S19 -0.0(4) no . . . .
C24 S20 C25 C25 178.7(4) no . . . 2_755
C25 S20 C24 S18 -179.2(3) no . . . .
C25 S20 C24 C23 -0.1(4) no . . . .
C26 S21 C28 S23 -173.0(3) no . . . .
C26 S21 C28 C29 10.2(5) no . . . .
C28 S21 C26 C27 -34.1(7) no . . . .
C27 S22 C29 S24 -165.3(3) no . . . .
C27 S22 C29 C28 15.7(4) no . . . .
C29 S22 C27 C26 -37.8(6) no . . . .
C28 S23 C30 S24 -3.2(3) no . . . .
C28 S23 C30 C31 179.3(3) no . . . .
C30 S23 C28 S21 -174.3(3) no . . . .
C30 S23 C28 C29 2.8(4) no . . . .
C29 S24 C30 S23 2.6(3) no . . . .
C29 S24 C30 C31 -179.9(3) no . . . .
C30 S24 C29 S22 -179.9(3) no . . . .
C30 S24 C29 C28 -0.7(3) no . . . .
C31 S25 C32 S27 178.3(3) no . . . .
C31 S25 C32 C33 -1.7(4) no . . . .
C32 S25 C31 S26 3.4(3) no . . . .
C32 S25 C31 C30 -177.9(3) no . . . .
C31 S26 C33 S28 179.9(3) no . . . .
C31 S26 C33 C32 2.5(4) no . . . .
C33 S26 C31 S25 -3.6(3) no . . . .
C33 S26 C31 C30 177.7(3) no . . . .
C32 S27 C34 C35 35.0(6) no . . . .
C34 S27 C32 S25 146.0(3) no . . . .
C34 S27 C32 C33 -33.9(4) no . . . .
C33 S28 C35 C34 -25.9(13) no . . . .
C35 S28 C33 S26 -148.8(6) no . . . .
C35 S28 C33 C32 28.5(7) no . . . .
C36 S29 C38 S31 162.4(3) no . . . .
C36 S29 C38 C39 -17.1(5) no . . . .
C38 S29 C36 C37 51.9(4) no . . . .
C37 S30 C39 S32 172.4(3) no . . . .
C37 S30 C39 C38 -7.4(5) no . . . .
C39 S30 C37 C36 43.0(4) no . . . .
C38 S31 C40 S32 3.4(3) no . . . .
C38 S31 C40 C41 -176.8(4) no . . . .
C40 S31 C38 S29 179.0(3) no . . . .
C40 S31 C38 C39 -1.5(4) no . . . .
C39 S32 C40 S31 -3.7(3) no . . . .
C39 S32 C40 C41 176.4(4) no . . . .
C40 S32 C39 S30 -177.1(3) no . . . .
C40 S32 C39 C38 2.8(4) no . . . .
C41 S33 C42 S35 -177.8(3) no . . . .
C41 S33 C42 C43 2.5(4) no . . . .
C42 S33 C41 S34 -6.2(3) no . . . .
C42 S33 C41 C40 175.2(4) no . . . .
C41 S34 C43 S36 173.5(3) no . . . .
C41 S34 C43 C42 -5.4(4) no . . . .
C43 S34 C41 S33 7.0(3) no . . . .
C43 S34 C41 C40 -174.3(4) no . . . .
C42 S35 C44 C45 -35.1(7) no . . . .
C44 S35 C42 S33 -175.9(4) no . . . .
C44 S35 C42 C43 3.9(6) no . . . .
C43 S36 C45 C44 -42.3(6) no . . . .
C45 S36 C43 S34 -167.1(4) no . . . .
C45 S36 C43 C42 11.6(6) no . . . .
C46 S37 C48 S39 177.5(3) no . . . .
C46 S37 C48 C49 -3.7(5) no . . . .
C48 S37 C46 C47 37.8(4) no . . . .
C47 S38 C49 S40 157.0(3) no . . . .
C47 S38 C49 C48 -21.8(5) no . . . .
C49 S38 C47 C46 55.6(3) no . . . .
C48 S39 C50 S40 -4.8(3) no . . . .
C48 S39 C50 C50 176.3(4) no . . . 2_756
C50 S39 C48 S37 -178.0(3) no . . . .
C50 S39 C48 C49 3.1(4) no . . . .
C49 S40 C50 S39 4.7(3) no . . . .
C49 S40 C50 C50 -176.5(4) no . . . 2_756
C50 S40 C49 S38 178.4(3) no . . . .
C50 S40 C49 C48 -2.7(4) no . . . .
Fe1 O1 C51 O3 -179.5(5) no . . . .
Fe1 O1 C51 C52 -0.2(6) no . . . .
Fe1 O2 C52 O4 -177.6(5) no . . . .
Fe1 O2 C52 C51 -0.8(7) no . . . .
Fe1 O5 C53 O7 -164.9(4) no . . . .
Fe1 O5 C53 C54 12.5(5) no . . . .
Fe1 O6 C54 O8 -170.7(4) no . . . .
Fe1 O6 C54 C53 9.2(5) no . . . .
Fe1 O9 C55 O11 -175.4(5) no . . . .
Fe1 O9 C55 C56 1.7(7) no . . . .
Fe1 O10 C56 O12 177.9(5) no . . . .
Fe1 O10 C56 C55 -3.0(6) no . . . .
S1 C1 C2 S2 67.8(5) no . . . .
S1 C3 C4 S2 1.3(8) no . . . .
S1 C3 C4 S4 -178.6(3) no . . . .
S3 C3 C4 S2 179.3(3) no . . . .
S3 C3 C4 S4 -0.6(6) no . . . .
S3 C5 C6 S5 1.0(7) no . . . .
S3 C5 C6 S6 -179.0(3) no . . . .
S4 C5 C6 S5 -177.3(3) no . . . .
S4 C5 C6 S6 2.7(7) no . . . .
S5 C7 C8 S6 -0.6(6) no . . . .
S5 C7 C8 S8 179.4(3) no . . . .
S7 C7 C8 S6 -177.3(3) no . . . .
S7 C7 C8 S8 2.7(8) no . . . .
S7 C9 C10 S8 63.2(5) no . . . .
S9 C11 C12 S10 -68.5(5) no . . . .
S9 C13 C14 S10 1.4(8) no . . . .
S9 C13 C14 S12 -178.9(3) no . . . .
S11 C13 C14 S10 -179.4(3) no . . . .
S11 C13 C14 S12 0.4(6) no . . . .
S11 C15 C16 S13 -1.1(7) no . . . .
S11 C15 C16 S14 178.7(3) no . . . .
S12 C15 C16 S13 178.4(3) no . . . .
S12 C15 C16 S14 -1.9(7) no . . . .
S13 C17 C18 S14 0.7(6) no . . . .
S13 C17 C18 S16 -178.6(3) no . . . .
S15 C17 C18 S14 -178.5(3) no . . . .
S15 C17 C18 S16 2.2(8) no . . . .
S15 C19 C20 S16 68.9(4) no . . . .
S17 C21 C22 S18 -69.2(4) no . . . .
S17 C23 C24 S18 -1.2(8) no . . . .
S17 C23 C24 S20 179.9(3) no . . . .
S19 C23 C24 S18 179.2(3) no . . . .
S19 C23 C24 S20 0.2(6) no . . . .
S19 C25 C25 S19 180.0(3) no . . 2_755 2_755
S19 C25 C25 S20 -1.4(8) no . . 2_755 2_755
S20 C25 C25 S19 1.4(8) no . . 2_755 2_755
S20 C25 C25 S20 180.0(3) no . . 2_755 2_755
S21 C26 C27 S22 52.5(10) no . . . .
S21 C28 C29 S22 -5.8(7) no . . . .
S21 C28 C29 S24 175.2(3) no . . . .
S23 C28 C29 S22 177.5(3) no . . . .
S23 C28 C29 S24 -1.5(5) no . . . .
S23 C30 C31 S25 -1.2(6) no . . . .
S23 C30 C31 S26 177.4(3) no . . . .
S24 C30 C31 S25 -178.5(3) no . . . .
S24 C30 C31 S26 0.1(6) no . . . .
S25 C32 C33 S26 -0.5(5) no . . . .
S25 C32 C33 S28 -177.8(3) no . . . .
S27 C32 C33 S26 179.4(3) no . . . .
S27 C32 C33 S28 2.2(7) no . . . .
S27 C34 C35 S28 -6.5(17) no . . . .
S29 C36 C37 S30 -70.4(4) no . . . .
S29 C38 C39 S30 -1.6(8) no . . . .
S29 C38 C39 S32 178.6(3) no . . . .
S31 C38 C39 S30 178.9(3) no . . . .
S31 C38 C39 S32 -0.9(6) no . . . .
S31 C40 C41 S33 1.7(6) no . . . .
S31 C40 C41 S34 -176.9(3) no . . . .
S32 C40 C41 S33 -178.4(3) no . . . .
S32 C40 C41 S34 3.0(6) no . . . .
S33 C42 C43 S34 2.1(6) no . . . .
S33 C42 C43 S36 -176.6(3) no . . . .
S35 C42 C43 S34 -177.7(4) no . . . .
S35 C42 C43 S36 3.7(9) no . . . .
S35 C44 C45 S36 59.3(9) no . . . .
S37 C46 C47 S38 -68.9(4) no . . . .
S37 C48 C49 S38 -0.2(8) no . . . .
S37 C48 C49 S40 -179.0(3) no . . . .
S39 C48 C49 S38 178.5(3) no . . . .
S39 C48 C49 S40 -0.3(6) no . . . .
S39 C50 C50 S39 -180.0(3) no . . 2_756 2_756
S39 C50 C50 S40 -1.3(6) no . . 2_756 2_756
S40 C50 C50 S39 1.3(6) no . . 2_756 2_756
S40 C50 C50 S40 -180.0(3) no . . 2_756 2_756
O1 C51 C52 O2 0.7(8) no . . . .
O1 C51 C52 O4 177.7(5) no . . . .
O3 C51 C52 O2 180.0(6) no . . . .
O3 C51 C52 O4 -3.1(10) no . . . .
O5 C53 C54 O6 -14.8(7) no . . . .
O5 C53 C54 O8 165.1(5) no . . . .
O7 C53 C54 O6 162.7(5) no . . . .
O7 C53 C54 O8 -17.4(8) no . . . .
O9 C55 C56 O10 0.9(9) no . . . .
O9 C55 C56 O12 180.0(6) no . . . .
O11 C55 C56 O10 178.1(7) no . . . .
O11 C55 C56 O12 -2.8(12) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
S1 S2 3.4845(19) no . .
S3 S5 3.1930(18) no . .
S4 S6 3.2622(17) no . .
S7 S8 3.467(2) no . .
S9 S10 3.5165(18) no . .
S11 S13 3.2111(15) no . .
S12 S14 3.245(2) no . .
S15 S16 3.511(2) no . .
S17 S18 3.5259(19) no . .
S19 S20 3.213(2) no . 2_755
S21 S22 3.495(2) no . .
S23 S25 3.2338(16) no . .
S24 S26 3.212(2) no . .
S27 S28 3.378(2) no . .
S29 S30 3.522(2) no . .
S31 S33 3.241(2) no . .
S32 S34 3.213(2) no . .
S35 S36 3.523(2) no . .
S37 S38 3.5081(18) no . .
S39 S40 3.2331(16) no . 2_756
O1 O4 3.444(6) no . .
O1 C55 3.565(8) no . .
O1 C56 3.643(8) no . .
O2 O3 3.468(6) no . .
O2 C53 3.501(7) no . .
O2 C54 3.606(6) no . .
O3 O4 2.747(8) no . .
O5 O8 3.490(6) no . .
O5 C51 3.536(7) no . .
O5 C52 3.569(6) no . .
O6 O7 3.447(8) no . .
O6 C55 3.540(10) no . .
O6 C56 3.494(10) no . .
O7 O8 2.797(8) no . .
O9 O12 3.475(9) no . .
O9 C53 3.652(9) no . .
O9 C54 3.587(8) no . .
O10 O11 3.453(8) no . .
O10 C51 3.600(7) no . .
O10 C52 3.499(7) no . .
O11 O12 2.741(10) no . .
C1 C4 2.985(7) no . .
C2 C3 3.082(7) no . .
C7 C10 3.109(7) no . .
C8 C9 2.951(7) no . .
C11 C14 3.014(7) no . .
C12 C13 3.038(7) no . .
C17 C20 3.018(7) no . .
C18 C19 3.042(7) no . .
C21 C24 3.033(7) no . .
C22 C23 3.011(7) no . .
C26 C29 3.037(8) no . .
C27 C28 3.056(8) no . .
C32 C35 2.995(9) no . .
C33 C34 3.062(8) no . .
C36 C39 3.017(7) no . .
C37 C38 3.048(8) no . .
C42 C45 3.002(8) no . .
C43 C44 3.016(9) no . .
C46 C49 3.071(6) no . .
C47 C48 2.998(7) no . .
S1 S18 3.3597(18) no . 1_465
S1 O7 3.483(5) no . 2_665
S1 O14 3.456(8) no . 2_665
S2 S16 3.4504(18) no . 2_655
S2 O3 3.542(5) no . 2_565
S3 S13 3.692(2) no . 2_665
S3 S15 3.685(2) no . 2_665
S3 S18 3.4729(18) no . 1_465
S4 S16 3.6350(17) no . 2_655
S7 S17 3.4946(19) no . 2_665
S7 S19 3.532(2) no . 2_665
S7 C5 3.673(6) no . 2_565
S8 S10 3.5453(19) no . 2_655
S8 S18 3.627(2) no . 2_655
S8 S20 3.553(2) no . 2_655
S9 S15 3.3621(18) no . 2_665
S9 O5 3.325(4) no . 2_665
S10 S8 3.5453(19) no . 2_655
S10 O11 3.010(7) no . 2_655
S10 C20 3.629(7) no . 2_655
S11 S15 3.4698(18) no . 2_665
S13 S3 3.692(2) no . 2_665
S15 S3 3.685(2) no . 2_665
S15 S9 3.3621(18) no . 2_665
S15 S11 3.4698(18) no . 2_665
S16 S2 3.4504(18) no . 2_655
S16 S4 3.6350(17) no . 2_655
S17 S7 3.4946(19) no . 2_665
S17 O3 3.214(5) no . 2_665
S18 S1 3.3597(18) no . 1_645
S18 S3 3.4729(18) no . 1_645
S18 S8 3.627(2) no . 2_655
S19 S7 3.532(2) no . 2_665
S20 S8 3.553(2) no . 2_655
S21 S33 3.471(3) no . 2_666
S21 S38 3.4299(18) no . 1_465
S21 S40 3.5361(18) no . 1_465
S22 S34 3.5874(17) no . 2_656
S22 S36 3.6860(19) no . 2_656
S22 S37 3.382(2) no . 1_455
S22 S39 3.447(2) no . 1_455
S22 C48 3.642(6) no . 1_455
S23 S29 3.6821(17) no . .
S25 S37 3.4288(17) no . 2_666
S26 S30 3.5338(19) no . 2_656
S27 S29 3.613(2) no . 2_666
S27 S37 3.5045(18) no . 2_666
S27 O8 3.282(6) no . 2_666
S27 C36 3.535(7) no . 2_666
S28 S30 3.625(2) no . 2_656
S28 C47 3.696(6) no . 2_656
S29 S23 3.6821(17) no . .
S29 S27 3.613(2) no . 2_666
S29 S33 3.6940(19) no . 2_666
S29 C28 3.503(5) no . .
S29 C29 3.671(5) no . .
S30 S26 3.5338(19) no . 2_656
S30 S28 3.625(2) no . 2_656
S30 S34 3.504(2) no . 2_656
S30 C47 3.657(5) no . .
S31 C31 3.599(5) no . .
S32 S32 3.666(2) no . 2_656
S32 C50 3.653(5) no . .
S33 S21 3.471(3) no . 2_666
S33 S29 3.6940(19) no . 2_666
S33 C32 3.542(5) no . .
S33 C33 3.630(6) no . .
S34 S22 3.5874(17) no . 2_656
S34 S30 3.504(2) no . 2_656
S34 C37 3.590(7) no . 2_656
S34 C50 3.604(5) no . 2_756
S35 O2 3.444(5) no . 2_666
S35 O7 3.638(5) no . 2_666
S35 C53 3.575(6) no . 2_666
S35 C54 3.579(6) no . 2_666
S36 S22 3.6860(19) no . 2_656
S36 O12 3.673(7) no . 2_656
S37 S22 3.382(2) no . 1_655
S37 S25 3.4288(17) no . 2_666
S37 S27 3.5045(18) no . 2_666
S38 S21 3.4299(18) no . 1_645
S38 O4 3.272(6) no . 1_645
S39 S22 3.447(2) no . 1_655
S39 C40 3.681(5) no . .
S40 S21 3.5361(18) no . 1_645
S40 C41 3.688(5) no . 2_756
O1 C1 3.681(7) no . 2_565
O1 C9 3.216(6) no . .
O1 C11 3.696(8) no . 2_665
O2 S35 3.444(5) no . 2_666
O2 C26 3.282(8) no . .
O2 C44 3.298(12) no . 2_666
O3 S2 3.542(5) no . 2_565
O3 S17 3.214(5) no . 2_665
O3 O13 3.583(13) no . 1_565
O3 C1 3.312(8) no . 2_565
O3 C2 3.297(9) no . 2_565
O3 C21 3.129(7) no . 2_665
O3 C58 3.12(2) no . 1_465
O4 S38 3.272(6) no . 1_465
O4 O13 2.838(12) no . 1_565
O4 C35 3.666(17) no . 2_566
O4 C44 3.459(13) no . 2_666
O4 C47 3.077(7) no . 1_465
O4 C58 2.86(2) no . 1_465
O5 S9 3.325(4) no . 2_665
O5 C11 3.277(6) no . 2_665
O6 C27 3.378(8) no . .
O7 S1 3.483(5) no . 2_665
O7 S35 3.638(5) no . 2_666
O7 O14 3.254(8) no . .
O7 C1 3.132(8) no . 2_665
O7 C2 3.081(9) no . 2_665
O7 C34 3.492(10) no . 2_666
O8 S27 3.282(6) no . 2_666
O8 O14 3.000(8) no . .
O8 C34 3.691(11) no . 2_666
O8 C36 3.182(7) no . .
O8 C57 3.48(2) no . .
O9 O15 3.595(16) no . .
O9 C10 3.598(7) no . .
O9 C19 3.645(7) no . .
O9 C20 3.472(6) no . .
O10 C26 3.562(8) no . .
O10 C27 3.180(7) no . .
O11 S10 3.010(7) no . 2_655
O11 O13 3.249(16) no . .
O11 O15 3.55(2) no . .
O11 C12 2.979(8) no . 2_655
O12 S36 3.673(7) no . 2_656
O12 O13 2.849(13) no . .
O12 O14 3.042(11) no . 1_455
O12 C46 3.203(9) no . 1_455
O13 O3 3.583(13) no . 1_545
O13 O4 2.838(12) no . 1_545
O13 O11 3.249(16) no . .
O13 O12 2.849(13) no . .
O13 O14 3.481(11) no . 1_455
O13 C11 3.649(10) no . 2_655
O13 C12 3.483(11) no . 2_655
O13 C21 3.431(11) no . 2_655
O13 C22 3.189(9) no . 2_655
O13 C44 3.637(13) no . 2_656
O13 C45 3.655(14) no . 2_656
O13 C46 3.639(8) no . 1_455
O13 C52 3.500(12) no . 1_545
O14 S1 3.456(8) no . 2_665
O14 O7 3.254(8) no . .
O14 O8 3.000(8) no . .
O14 O12 3.042(11) no . 1_655
O14 O13 3.481(11) no . 1_655
O14 C1 3.535(10) no . 2_665
O14 C22 3.465(9) no . 2_755
O14 C53 3.658(9) no . .
O14 C54 3.641(9) no . .
O14 C56 3.678(12) no . 1_655
O15 O9 3.595(16) no . .
O15 O11 3.55(2) no . .
O15 C20 3.66(2) no . .
O15 C55 3.694(18) no . .
C1 O1 3.681(7) no . 2_565
C1 O3 3.312(8) no . 2_565
C1 O7 3.132(8) no . 2_665
C1 O14 3.535(10) no . 2_665
C1 C51 3.631(9) no . 2_565
C2 O3 3.297(9) no . 2_565
C2 O7 3.081(9) no . 2_665
C5 S7 3.673(6) no . 2_565
C9 O1 3.216(6) no . .
C10 O9 3.598(7) no . .
C11 O1 3.696(8) no . 2_665
C11 O5 3.277(6) no . 2_665
C11 O13 3.649(10) no . 2_655
C11 C51 3.605(9) no . 2_665
C12 O11 2.979(8) no . 2_655
C12 O13 3.483(11) no . 2_655
C19 O9 3.645(7) no . .
C20 S10 3.629(7) no . 2_655
C20 O9 3.472(6) no . .
C20 O15 3.66(2) no . .
C21 O3 3.129(7) no . 2_665
C21 O13 3.431(11) no . 2_655
C22 O13 3.189(9) no . 2_655
C22 O14 3.465(9) no . 2_755
C26 O2 3.282(8) no . .
C26 O10 3.562(8) no . .
C27 O6 3.378(8) no . .
C27 O10 3.180(7) no . .
C28 S29 3.503(5) no . .
C29 S29 3.671(5) no . .
C31 S31 3.599(5) no . .
C32 S33 3.542(5) no . .
C33 S33 3.630(6) no . .
C34 O7 3.492(10) no . 2_666
C34 O8 3.691(11) no . 2_666
C35 O4 3.666(17) no . 2_566
C35 C58 3.44(3) no . 2_656
C36 S27 3.535(7) no . 2_666
C36 O8 3.182(7) no . .
C37 S34 3.590(7) no . 2_656
C40 S39 3.681(5) no . .
C41 S40 3.688(5) no . 2_756
C43 C49 3.593(7) no . 2_756
C44 O2 3.298(12) no . 2_666
C44 O4 3.459(13) no . 2_666
C44 O13 3.637(13) no . 2_656
C44 C52 3.542(13) no . 2_666
C45 O13 3.655(14) no . 2_656
C46 O12 3.203(9) no . 1_655
C46 O13 3.639(8) no . 1_655
C47 S28 3.696(6) no . 2_656
C47 S30 3.657(5) no . .
C47 O4 3.077(7) no . 1_645
C47 C58 3.65(3) no . .
C48 S22 3.642(6) no . 1_655
C49 C43 3.593(7) no . 2_756
C50 S32 3.653(5) no . .
C50 S34 3.604(5) no . 2_756
C51 C1 3.631(9) no . 2_565
C51 C11 3.605(9) no . 2_665
C52 O13 3.500(12) no . 1_565
C52 C44 3.542(13) no . 2_666
C52 C58 3.624(19) no . 1_465
C53 S35 3.575(6) no . 2_666
C53 O14 3.658(9) no . .
C54 S35 3.579(6) no . 2_666
C54 O14 3.641(9) no . .
C55 O15 3.694(18) no . .
C56 O14 3.678(12) no . 1_455
C57 O8 3.48(2) no . .
C58 O3 3.12(2) no . 1_645
C58 O4 2.86(2) no . 1_645
C58 C35 3.44(3) no . 2_656
C58 C47 3.65(3) no . .
C58 C52 3.624(19) no . 1_645
S1 H2A 2.8284 no . .
S1 H2B 3.5845 no . .
S2 H1A 2.9099 no . .
S2 H1B 3.6352 no . .
S7 H10A 2.9101 no . .
S7 H10B 3.6051 no . .
S8 H9A 2.9109 no . .
S8 H9B 3.6086 no . .
S9 H12A 3.5858 no . .
S9 H12B 2.8463 no . .
S10 H11A 3.6063 no . .
S10 H11B 2.8822 no . .
S15 H20A 2.8575 no . .
S15 H20B 3.5981 no . .
S16 H19A 2.8713 no . .
S16 H19B 3.6059 no . .
S17 H22A 3.6204 no . .
S17 H22B 2.8876 no . .
S18 H21A 3.5966 no . .
S18 H21B 2.8480 no . .
S21 H27A 3.0220 no . .
S21 H27B 3.5732 no . .
S22 H26A 2.9921 no . .
S22 H26B 3.5755 no . .
S27 H35A 3.4059 no . .
S27 H35B 3.3260 no . .
S28 H34A 3.4347 no . .
S28 H34B 3.3641 no . .
S29 H37A 3.6009 no . .
S29 H37B 2.8430 no . .
S30 H36A 3.6172 no . .
S30 H36B 2.8700 no . .
S35 H45A 2.9472 no . .
S35 H45B 3.5772 no . .
S36 H44A 2.9264 no . .
S36 H44B 3.5649 no . .
S37 H47A 3.4539 no . .
S37 H47B 2.7852 no . .
S38 H46A 3.6004 no . .
S38 H46B 2.8571 no . .
O15 H58A 2.9202 no . .
O15 H58B 2.2365 no . .
O15 H58C 3.0065 no . .
C3 H1A 2.8178 no . .
C3 H1B 3.5571 no . .
C3 H2A 3.3439 no . .
C4 H1A 3.0027 no . .
C4 H2A 3.1706 no . .
C4 H2B 3.5811 no . .
C7 H9A 2.7989 no . .
C7 H9B 3.5342 no . .
C7 H10A 3.4350 no . .
C8 H9A 2.9784 no . .
C8 H10A 3.2284 no . .
C8 H10B 3.5576 no . .
C13 H11A 3.5722 no . .
C13 H11B 2.9364 no . .
C13 H12B 3.2161 no . .
C14 H11B 3.1258 no . .
C14 H12A 3.5686 no . .
C14 H12B 3.0258 no . .
C17 H19A 3.0018 no . .
C17 H19B 3.5770 no . .
C17 H20A 3.1460 no . .
C18 H19A 3.1859 no . .
C18 H20A 2.9802 no . .
C18 H20B 3.5751 no . .
C23 H21A 3.5699 no . .
C23 H21B 3.0370 no . .
C23 H22B 3.1057 no . .
C24 H21B 3.2081 no . .
C24 H22A 3.5601 no . .
C24 H22B 2.9179 no . .
C28 H26A 3.0794 no . .
C28 H26B 3.5265 no . .
C28 H27A 3.3360 no . .
C29 H26A 3.3396 no . .
C29 H27A 3.0710 no . .
C29 H27B 3.5591 no . .
C32 H34A 3.5383 no . .
C32 H34B 3.0769 no . .
C32 H35A 3.5002 no . .
C33 H34B 3.4704 no . .
C33 H35A 3.1210 no . .
C33 H35B 3.4720 no . .
C38 H36A 3.5801 no . .
C38 H36B 2.9309 no . .
C38 H37B 3.2079 no . .
C39 H36B 3.1032 no . .
C39 H37A 3.5878 no . .
C39 H37B 3.0381 no . .
C42 H44A 3.0678 no . .
C42 H44B 3.5286 no . .
C42 H45A 3.1948 no . .
C43 H44A 3.2690 no . .
C43 H45A 2.9907 no . .
C43 H45B 3.5392 no . .
C48 H46A 3.5925 no . .
C48 H46B 3.1050 no . .
C48 H47B 3.0724 no . .
C49 H46B 3.2842 no . .
C49 H47A 3.4977 no . .
C49 H47B 2.9367 no . .
C58 H15 3.0182 no . .
H1A H2A 2.8069 no . .
H1A H2B 2.3625 no . .
H1B H2A 2.3543 no . .
H1B H2B 2.2579 no . .
H9A H10A 2.7883 no . .
H9A H10B 2.3057 no . .
H9B H10A 2.3058 no . .
H9B H10B 2.2510 no . .
H11A H12A 2.2287 no . .
H11A H12B 2.3391 no . .
H11B H12A 2.3430 no . .
H11B H12B 2.7902 no . .
H15 H57A 2.1502 no . .
H15 H57B 2.3484 no . .
H15 H58A 3.5056 no . .
H15 H58B 3.0227 no . .
H19A H20A 2.8018 no . .
H19A H20B 2.3587 no . .
H19B H20A 2.3571 no . .
H19B H20B 2.2440 no . .
H21A H22A 2.2425 no . .
H21A H22B 2.3621 no . .
H21B H22A 2.3582 no . .
H21B H22B 2.8019 no . .
H26A H27A 2.7207 no . .
H26A H27B 2.1608 no . .
H26B H27A 2.1673 no . .
H26B H27B 2.2174 no . .
H34A H35A 2.4145 no . .
H34A H35B 1.8994 no . .
H34B H35A 1.9018 no . .
H34B H35B 2.4877 no . .
H36A H37A 2.2547 no . .
H36A H37B 2.3812 no . .
H36B H37A 2.3839 no . .
H36B H37B 2.8131 no . .
H44A H45A 2.7162 no . .
H44A H45B 2.1891 no . .
H44B H45A 2.1915 no . .
H44B H45B 2.1676 no . .
H46A H47A 2.0849 no . .
H46A H47B 2.1651 no . .
H46B H47A 2.2125 no . .
H46B H47B 2.6464 no . .
H57A H58A 2.1130 no . .
H57A H58B 2.6604 no . .
H57A H58C 2.5988 no . .
H57B H58A 2.6618 no . .
H57B H58B 2.5972 no . .
H57B H58C 2.1132 no . .
Fe1 H26B 3.4107 no . .
S1 H10A 3.0298 no . 2_565
S1 H19A 3.3027 no . 2_665
S1 H22A 3.6192 no . 1_465
S2 H12B 2.9897 no . .
S2 H21B 3.3232 no . 1_455
S2 H58B 3.3052 no . 2_655
S3 H10A 3.0930 no . 2_565
S8 H20A 2.8252 no . .
S9 H2A 3.4219 no . .
S9 H9A 3.2593 no . 2_665
S9 H9B 3.5857 no . 2_665
S9 H19B 3.5954 no . 2_665
S10 H13A 3.5809(14) no . 2_655
S10 H20A 3.2720 no . 2_655
S10 H20B 3.3789 no . 2_655
S10 H22B 2.9129 no . .
S15 H9A 2.8899 no . .
S16 H21B 2.8992 no . 2_755
S17 H11B 2.8806 no . .
S18 H10A 3.2205 no . 2_655
S18 H19A 2.9789 no . 2_755
S22 H37B 2.8272 no . .
S24 H37B 3.4219 no . .
S25 H26A 3.2873 no . 2_566
S26 H26A 3.2515 no . 2_566
S27 H36A 3.3309 no . 2_666
S27 H36B 3.1844 no . 2_666
S27 H46A 3.6763 no . 2_666
S28 H47A 3.5452 no . 2_656
S28 H47B 3.4792 no . 2_656
S28 H58C 2.7631 no . 2_656
S30 H47B 2.8864 no . .
S34 H37A 3.6152 no . 2_656
S34 H37B 3.1071 no . 2_656
S35 H26B 3.6433 no . 2_666
S36 H37A 3.4373 no . 2_656
S36 H46B 2.9423 no . 2_756
S37 H27B 3.4872 no . 1_655
S37 H36B 2.8204 no . .
S38 H44A 3.1888 no . 2_756
O1 H1A 2.8357 no . 2_565
O1 H1B 3.6978 no . 2_565
O1 H9A 3.4708 no . .
O1 H9B 2.3089 no . .
O1 H10B 3.4189 no . .
O1 H11A 3.1894 no . 2_665
O1 H11B 3.4482 no . 2_665
O2 H11A 3.5737 no . 2_665
O2 H26A 3.6249 no . .
O2 H26B 2.3158 no . .
O2 H35A 3.3244 no . 2_566
O2 H44A 2.8567 no . 2_666
O2 H44B 3.1246 no . 2_666
O3 H1A 2.6333 no . 2_565
O3 H1B 3.6099 no . 2_565
O3 H2B 2.8623 no . 2_565
O3 H9B 3.2754 no . .
O3 H11A 3.5703 no . 2_665
O3 H11B 3.1030 no . 2_665
O3 H21A 2.3810 no . 2_665
O3 H21B 3.5878 no . 2_665
O3 H58A 2.7748 no . 1_465
O3 H58B 2.6961 no . 1_465
O3 H58C 3.4335 no . 1_465
O4 H13A 3.564(6) no . 1_565
O4 H13B 2.956(6) no . 1_565
O4 H26B 3.6400 no . .
O4 H35A 2.7881 no . 2_566
O4 H44A 2.5836 no . 2_666
O4 H44B 3.5301 no . 2_666
O4 H46B 3.6244 no . 1_465
O4 H47A 2.4249 no . 1_465
O4 H58A 2.2973 no . 1_465
O4 H58B 3.2793 no . 1_465
O4 H58C 2.6507 no . 1_465
O5 H11A 2.5225 no . 2_665
O5 H19B 2.9559 no . .
O5 H44B 3.1616 no . 2_666
O6 H15 3.3599 no . .
O6 H26B 3.1495 no . .
O6 H27A 2.6164 no . .
O6 H27B 3.4300 no . .
O6 H36A 3.1786 no . .
O7 H1B 2.6948 no . 2_665
O7 H2A 2.4004 no . 2_665
O7 H2B 3.3247 no . 2_665
O7 H11A 3.4755 no . 2_665
O7 H14A 3.340(6) no . .
O7 H14B 3.320(5) no . .
O7 H34A 2.5303 no . 2_666
O7 H35B 3.4840 no . 2_666
O7 H44B 3.0870 no . 2_666
O8 H14A 2.514(4) no . .
O8 H14B 2.873(5) no . .
O8 H15 3.5889 no . .
O8 H34A 3.1016 no . 2_666
O8 H36A 2.3946 no . .
O8 H36B 3.1298 no . .
O8 H46A 3.4384 no . .
O8 H57A 2.7430 no . .
O8 H57B 3.4556 no . .
O9 H9A 3.5430 no . .
O9 H9B 3.4600 no . .
O9 H10B 2.7421 no . .
O9 H15 2.8771 no . .
O9 H19B 2.9333 no . .
O9 H20A 3.2825 no . .
O9 H20B 3.0065 no . .
O10 H14B 3.678(5) no . 1_455
O10 H26B 3.0558 no . .
O10 H27A 3.1732 no . .
O10 H27B 2.4591 no . .
O10 H34B 2.8934 no . 2_566
O11 H10B 2.9525 no . .
O11 H12A 2.3228 no . 2_655
O11 H12B 3.2962 no . 2_655
O11 H13A 2.600(10) no . .
O11 H15 3.2420 no . .
O11 H20A 3.5210 no . .
O11 H20B 3.1290 no . .
O11 H22B 3.3229 no . 2_655
O11 H45B 2.9560 no . 2_656
O12 H13A 2.841(7) no . .
O12 H13B 2.804(8) no . .
O12 H14A 3.520(9) no . 1_455
O12 H14B 2.584(8) no . 1_455
O12 H27B 3.1813 no . .
O12 H34B 3.4810 no . 2_566
O12 H45B 3.0665 no . 2_656
O12 H46A 2.9428 no . 1_455
O12 H46B 2.6219 no . 1_455
O13 H11A 3.4889 no . 2_655
O13 H11B 3.3343 no . 2_655
O13 H12A 2.6728 no . 2_655
O13 H14A 3.497(10) no . 1_455
O13 H14B 3.636(9) no . 1_455
O13 H21A 2.7868 no . 2_655
O13 H22A 2.8753 no . 2_655
O13 H22B 2.8512 no . 2_655
O13 H44A 3.0808 no . 2_656
O13 H44B 3.5709 no . 2_656
O13 H45B 2.9105 no . 2_656
O13 H46A 3.4520 no . 1_455
O13 H46B 3.0816 no . 1_455
O13 H47A 3.3589 no . 1_455
O13 H58A 2.7675 no . 1_455
O14 H1B 2.8258 no . 2_665
O14 H13A 3.537(6) no . 1_655
O14 H13B 2.794(7) no . 1_655
O14 H22A 2.4970 no . 2_755
O14 H34A 3.2820 no . 2_666
O14 H34B 3.6024 no . 2_666
O14 H46A 3.2275 no . .
O14 H57A 2.9794 no . .
O15 H2B 3.5785 no . 2_655
O15 H14A 3.59(2) no . .
O15 H20B 2.7445 no . .
O15 H21B 3.6447 no . 2_755
O15 H45A 3.3415 no . 2_656
C1 H10A 3.4722 no . 2_565
C1 H14B 3.632(5) no . 2_665
C1 H34A 3.4767 no . 1_554
C2 H12B 3.0648 no . .
C2 H34A 3.6980 no . 1_554
C2 H35B 3.4230 no . 1_554
C2 H58B 2.8684 no . 2_655
C3 H10A 3.0013 no . 2_565
C8 H20A 3.6029 no . .
C9 H1A 3.6270 no . 2_565
C9 H20A 3.3341 no . .
C10 H1A 3.5422 no . 2_565
C10 H20A 3.0519 no . .
C11 H2A 3.5536 no . .
C11 H13A 3.301(5) no . 2_655
C11 H22B 3.6646 no . .
C11 H44B 3.3369 no . 1_554
C12 H2A 3.3322 no . .
C12 H13A 2.914(5) no . 2_655
C12 H22B 3.3453 no . .
C12 H44B 3.3927 no . 1_554
C12 H45B 3.4219 no . 1_554
C19 H9A 3.1879 no . .
C19 H15 3.5829 no . .
C19 H21B 3.4560 no . 2_755
C20 H9A 3.3800 no . .
C20 H10B 3.5989 no . .
C20 H15 3.3362 no . .
C20 H21B 3.3645 no . 2_755
C21 H11B 3.3882 no . .
C21 H13A 3.235(6) no . 2_655
C21 H13B 3.297(6) no . 2_655
C21 H19A 3.4347 no . 2_755
C21 H58A 3.4975 no . 2_755
C21 H58B 3.6380 no . 2_755
C22 H11B 3.6801 no . .
C22 H13A 2.734(5) no . 2_655
C22 H13B 3.075(5) no . 2_655
C22 H14A 3.622(5) no . 2_755
C22 H19A 3.2991 no . 2_755
C27 H37B 3.3867 no . .
C29 H37B 3.0138 no . .
C31 H26A 3.3891 no . 2_566
C32 H26A 2.9251 no . 2_566
C33 H26A 2.9123 no . 2_566
C34 H1B 3.2558 no . 1_556
C34 H14B 3.174(7) no . 2_666
C34 H26A 3.6939 no . 2_566
C35 H1B 3.6419 no . 1_556
C35 H2B 3.4159 no . 1_556
C35 H58B 3.5103 no . 2_656
C35 H58C 2.5839 no . 2_656
C36 H27A 3.5123 no . .
C36 H46A 3.6461 no . .
C36 H47B 3.1658 no . .
C37 H27A 3.4167 no . .
C37 H47B 3.1078 no . .
C37 H57B 3.5194 no . .
C44 H11A 3.4243 no . 1_556
C44 H12A 3.5531 no . 1_556
C45 H12A 3.3578 no . 1_556
C45 H46B 3.4474 no . 2_756
C45 H57B 3.6971 no . 2_656
C46 H13B 3.291(5) no . 1_655
C46 H14B 3.629(5) no . .
C46 H36B 2.9947 no . .
C47 H13B 3.637(5) no . 1_655
C47 H36B 3.1558 no . .
C47 H44A 3.6866 no . 2_756
C47 H57A 3.6731 no . .
C47 H58A 3.3447 no . .
C47 H58C 3.2763 no . .
C51 H1A 2.8937 no . 2_565
C51 H1B 3.6773 no . 2_565
C51 H2B 3.5469 no . 2_565
C51 H9B 3.1207 no . .
C51 H11A 3.1079 no . 2_665
C51 H11B 3.1865 no . 2_665
C51 H21A 3.4180 no . 2_665
C51 H35A 3.4170 no . 2_566
C51 H58A 3.3550 no . 1_465
C51 H58B 3.5031 no . 1_465
C52 H11A 3.3460 no . 2_665
C52 H26B 3.2443 no . .
C52 H35A 2.8486 no . 2_566
C52 H44A 2.8814 no . 2_666
C52 H44B 3.3578 no . 2_666
C52 H47A 3.6165 no . 1_465
C52 H58A 3.1512 no . 1_465
C52 H58C 3.4115 no . 1_465
C53 H2A 3.4064 no . 2_665
C53 H11A 3.3005 no . 2_665
C53 H14A 3.456(5) no . .
C53 H19B 3.3638 no . .
C53 H34A 3.4213 no . 2_666
C53 H44B 3.1333 no . 2_666
C54 H14A 3.168(5) no . .
C54 H15 3.3837 no . .
C54 H27A 3.5721 no . .
C54 H34A 3.6177 no . 2_666
C54 H36A 3.0594 no . .
C54 H57A 3.3338 no . .
C55 H10B 2.8708 no . .
C55 H12A 3.5013 no . 2_655
C55 H13A 3.404(9) no . .
C55 H15 3.1669 no . .
C55 H20B 3.4433 no . .
C55 H45B 3.4484 no . 2_656
C56 H13A 3.497(8) no . .
C56 H14B 3.241(8) no . 1_455
C56 H27B 3.0644 no . .
C56 H34B 3.5170 no . 2_566
C56 H45B 3.4714 no . 2_656
C57 H13B 3.62(2) no . 1_655
C57 H14A 3.08(2) no . .
C57 H37A 3.4691 no . .
C57 H45A 3.4861 no . 2_656
C57 H47A 3.2542 no . .
C58 H2B 2.8615 no . 2_655
C58 H13B 3.18(2) no . 1_655
C58 H21A 3.1399 no . 2_755
C58 H35A 3.1573 no . 2_656
C58 H35B 2.9524 no . 2_656
C58 H47A 2.8395 no . .
H1A O1 2.8357 no . 2_565
H1A O3 2.6333 no . 2_565
H1A C9 3.6270 no . 2_565
H1A C10 3.5422 no . 2_565
H1A C51 2.8937 no . 2_565
H1A H9B 2.9848 no . 2_565
H1A H10A 2.9409 no . 2_565
H1A H10B 3.5599 no . 2_565
H1B O1 3.6978 no . 2_565
H1B O3 3.6099 no . 2_565
H1B O7 2.6948 no . 2_665
H1B O14 2.8258 no . 2_665
H1B C34 3.2558 no . 1_554
H1B C35 3.6419 no . 1_554
H1B C51 3.6773 no . 2_565
H1B H14A 3.5168 no . 2_665
H1B H14B 2.7791 no . 2_665
H1B H34A 2.6100 no . 1_554
H1B H34B 3.1099 no . 1_554
H1B H35A 3.5444 no . 1_554
H1B H35B 3.2894 no . 1_554
H2A S9 3.4219 no . .
H2A O7 2.4004 no . 2_665
H2A C11 3.5536 no . .
H2A C12 3.3322 no . .
H2A C53 3.4064 no . 2_665
H2A H11A 3.4303 no . .
H2A H12B 2.4638 no . .
H2A H34A 3.6024 no . 1_554
H2A H35B 3.4898 no . 1_554
H2A H44B 3.6496 no . 1_554
H2A H58B 3.3869 no . 2_655
H2B O3 2.8623 no . 2_565
H2B O7 3.3247 no . 2_665
H2B O15 3.5785 no . 2_655
H2B C35 3.4159 no . 1_554
H2B C51 3.5469 no . 2_565
H2B C58 2.8615 no . 2_655
H2B H12B 3.3595 no . .
H2B H34A 3.3433 no . 1_554
H2B H35A 3.3418 no . 1_554
H2B H35B 2.6530 no . 1_554
H2B H58A 3.4108 no . 2_655
H2B H58B 1.9992 no . 2_655
H2B H58C 2.9870 no . 2_655
H9A S9 3.2593 no . 2_665
H9A S15 2.8899 no . .
H9A O1 3.4708 no . .
H9A O9 3.5430 no . .
H9A C19 3.1879 no . .
H9A C20 3.3800 no . .
H9A H19B 2.9529 no . .
H9A H20A 2.6978 no . .
H9B S9 3.5857 no . 2_665
H9B O1 2.3089 no . .
H9B O3 3.2754 no . .
H9B O9 3.4600 no . .
H9B C51 3.1207 no . .
H9B H1A 2.9848 no . 2_565
H9B H11B 3.5615 no . 2_665
H10A S1 3.0298 no . 2_565
H10A S3 3.0930 no . 2_565
H10A S18 3.2205 no . 2_655
H10A C1 3.4722 no . 2_565
H10A C3 3.0013 no . 2_565
H10A H1A 2.9409 no . 2_565
H10B O1 3.4189 no . .
H10B O9 2.7421 no . .
H10B O11 2.9525 no . .
H10B C20 3.5989 no . .
H10B C55 2.8708 no . .
H10B H1A 3.5599 no . 2_565
H10B H20A 2.7524 no . .
H10B H20B 3.6800 no . .
H11A O1 3.1894 no . 2_665
H11A O2 3.5737 no . 2_665
H11A O3 3.5703 no . 2_665
H11A O5 2.5225 no . 2_665
H11A O7 3.4755 no . 2_665
H11A O13 3.4889 no . 2_655
H11A C44 3.4243 no . 1_554
H11A C51 3.1079 no . 2_665
H11A C52 3.3460 no . 2_665
H11A C53 3.3005 no . 2_665
H11A H2A 3.4303 no . .
H11A H13A 3.3439 no . 2_655
H11A H44A 3.5290 no . 1_554
H11A H44B 2.5362 no . 1_554
H11B S17 2.8806 no . .
H11B O1 3.4482 no . 2_665
H11B O3 3.1030 no . 2_665
H11B O13 3.3343 no . 2_655
H11B C21 3.3882 no . .
H11B C22 3.6801 no . .
H11B C51 3.1865 no . 2_665
H11B H9B 3.5615 no . 2_665
H11B H13A 2.9971 no . 2_655
H11B H21A 3.1822 no . .
H11B H22B 3.0275 no . .
H12A O11 2.3228 no . 2_655
H12A O13 2.6728 no . 2_655
H12A C44 3.5531 no . 1_554
H12A C45 3.3578 no . 1_554
H12A C55 3.5013 no . 2_655
H12A H13A 2.1220 no . 2_655
H12A H13B 3.4739 no . 2_655
H12A H22B 3.0866 no . .
H12A H44A 3.6955 no . 1_554
H12A H44B 2.9776 no . 1_554
H12A H45A 3.5049 no . 1_554
H12A H45B 2.5983 no . 1_554
H12B S2 2.9897 no . .
H12B O11 3.2962 no . 2_655
H12B C2 3.0648 no . .
H12B H2A 2.4638 no . .
H12B H2B 3.3595 no . .
H12B H13A 3.6788 no . 2_655
H12B H44B 3.2909 no . 1_554
H12B H45A 3.6910 no . 1_554
H12B H45B 3.4295 no . 1_554
H13A S10 3.5809(14) no . 2_655
H13A O4 3.564(6) no . 1_545
H13A O11 2.600(10) no . .
H13A O12 2.841(7) no . .
H13A O14 3.537(6) no . 1_455
H13A C11 3.301(5) no . 2_655
H13A C12 2.914(5) no . 2_655
H13A C21 3.235(6) no . 2_655
H13A C22 2.734(5) no . 2_655
H13A C55 3.404(9) no . .
H13A C56 3.497(8) no . .
H13A H11A 3.3439 no . 2_655
H13A H11B 2.9971 no . 2_655
H13A H12A 2.1220 no . 2_655
H13A H12B 3.6788 no . 2_655
H13A H21A 2.7974 no . 2_655
H13A H22A 2.5483 no . 2_655
H13A H22B 2.2131 no . 2_655
H13A H44A 3.5633 no . 2_656
H13A H45B 2.9391 no . 2_656
H13A H46B 3.6843 no . 1_455
H13A H58A 3.4213 no . 1_455
H13B O4 2.956(6) no . 1_545
H13B O12 2.804(8) no . .
H13B O14 2.794(7) no . 1_455
H13B C21 3.297(6) no . 2_655
H13B C22 3.075(5) no . 2_655
H13B C46 3.291(5) no . 1_455
H13B C47 3.637(5) no . 1_455
H13B C57 3.62(2) no . 1_455
H13B C58 3.18(2) no . 1_455
H13B H12A 3.4739 no . 2_655
H13B H14A 2.69860(17) no . 1_455
H13B H14B 2.98993(15) no . 1_455
H13B H21A 2.6335 no . 2_655
H13B H22A 2.5516 no . 2_655
H13B H22B 2.9925 no . 2_655
H13B H44A 3.6174 no . 2_656
H13B H45B 3.5693 no . 2_656
H13B H46A 2.9174 no . 1_455
H13B H46B 2.9387 no . 1_455
H13B H47A 2.9848 no . 1_455
H13B H57A 3.0909 no . 1_455
H13B H58A 2.2655 no . 1_455
H13B H58B 3.6899 no . 1_455
H14A O7 3.340(6) no . .
H14A O8 2.514(4) no . .
H14A O12 3.520(9) no . 1_655
H14A O13 3.497(10) no . 1_655
H14A O15 3.59(2) no . .
H14A C22 3.622(5) no . 2_755
H14A C53 3.456(5) no . .
H14A C54 3.168(5) no . .
H14A C57 3.08(2) no . .
H14A H1B 3.5168 no . 2_665
H14A H13B 2.69860(17) no . 1_655
H14A H15 3.3810 no . .
H14A H22A 2.6744 no . 2_755
H14A H34A 3.6152 no . 2_666
H14A H46A 2.9930 no . .
H14A H57A 2.1564 no . .
H14A H57B 3.6938 no . .
H14A H58A 3.3707 no . .
H14B O7 3.320(5) no . .
H14B O8 2.873(5) no . .
H14B O10 3.678(5) no . 1_655
H14B O12 2.584(8) no . 1_655
H14B O13 3.636(9) no . 1_655
H14B C1 3.632(5) no . 2_665
H14B C34 3.174(7) no . 2_666
H14B C46 3.629(5) no . .
H14B C56 3.241(8) no . 1_655
H14B H1B 2.7791 no . 2_665
H14B H13B 2.98993(15) no . 1_655
H14B H22A 3.2012 no . 2_755
H14B H34A 2.7213 no . 2_666
H14B H34B 2.8422 no . 2_666
H14B H46A 2.7538 no . .
H14B H57A 3.2756 no . .
H15 O6 3.3599 no . .
H15 O8 3.5889 no . .
H15 O9 2.8771 no . .
H15 O11 3.2420 no . .
H15 C19 3.5829 no . .
H15 C20 3.3362 no . .
H15 C54 3.3837 no . .
H15 C55 3.1669 no . .
H15 H14A 3.3810 no . .
H15 H19A 3.5084 no . .
H15 H19B 3.2512 no . .
H15 H20B 2.4607 no . .
H19A S1 3.3027 no . 2_665
H19A S18 2.9789 no . 2_755
H19A C21 3.4347 no . 2_755
H19A C22 3.2991 no . 2_755
H19A H15 3.5084 no . .
H19A H21B 2.7173 no . 2_755
H19A H22A 3.0868 no . 2_755
H19B S9 3.5954 no . 2_665
H19B O5 2.9559 no . .
H19B O9 2.9333 no . .
H19B C53 3.3638 no . .
H19B H9A 2.9529 no . .
H19B H15 3.2512 no . .
H20A S8 2.8252 no . .
H20A S10 3.2720 no . 2_655
H20A O9 3.2825 no . .
H20A O11 3.5210 no . .
H20A C8 3.6029 no . .
H20A C9 3.3341 no . .
H20A C10 3.0519 no . .
H20A H9A 2.6978 no . .
H20A H10B 2.7524 no . .
H20B S10 3.3789 no . 2_655
H20B O9 3.0065 no . .
H20B O11 3.1290 no . .
H20B O15 2.7445 no . .
H20B C55 3.4433 no . .
H20B H10B 3.6800 no . .
H20B H15 2.4607 no . .
H20B H21B 3.2668 no . 2_755
H21A O3 2.3810 no . 2_665
H21A O13 2.7868 no . 2_655
H21A C51 3.4180 no . 2_665
H21A C58 3.1399 no . 2_755
H21A H11B 3.1822 no . .
H21A H13A 2.7974 no . 2_655
H21A H13B 2.6335 no . 2_655
H21A H58A 2.5987 no . 2_755
H21A H58B 2.8841 no . 2_755
H21B S2 3.3232 no . 1_655
H21B S16 2.8992 no . 2_755
H21B O3 3.5878 no . 2_665
H21B O15 3.6447 no . 2_755
H21B C19 3.4560 no . 2_755
H21B C20 3.3645 no . 2_755
H21B H19A 2.7173 no . 2_755
H21B H20B 3.2668 no . 2_755
H21B H58A 3.6659 no . 2_755
H21B H58B 3.5000 no . 2_755
H22A S1 3.6192 no . 1_645
H22A O13 2.8753 no . 2_655
H22A O14 2.4970 no . 2_755
H22A H13A 2.5483 no . 2_655
H22A H13B 2.5516 no . 2_655
H22A H14A 2.6744 no . 2_755
H22A H14B 3.2012 no . 2_755
H22A H19A 3.0868 no . 2_755
H22B S10 2.9129 no . .
H22B O11 3.3229 no . 2_655
H22B O13 2.8512 no . 2_655
H22B C11 3.6646 no . .
H22B C12 3.3453 no . .
H22B H11B 3.0275 no . .
H22B H12A 3.0866 no . .
H22B H13A 2.2131 no . 2_655
H22B H13B 2.9925 no . 2_655
H26A S25 3.2873 no . 2_566
H26A S26 3.2515 no . 2_566
H26A O2 3.6249 no . .
H26A C31 3.3891 no . 2_566
H26A C32 2.9251 no . 2_566
H26A C33 2.9123 no . 2_566
H26A C34 3.6939 no . 2_566
H26A H34B 3.2664 no . 2_566
H26A H35A 3.3787 no . 2_566
H26B Fe1 3.4107 no . .
H26B S35 3.6433 no . 2_666
H26B O2 2.3158 no . .
H26B O4 3.6400 no . .
H26B O6 3.1495 no . .
H26B O10 3.0558 no . .
H26B C52 3.2443 no . .
H26B H34B 3.6449 no . 2_566
H26B H35A 3.5132 no . 2_566
H27A O6 2.6164 no . .
H27A O10 3.1732 no . .
H27A C36 3.5123 no . .
H27A C37 3.4167 no . .
H27A C54 3.5721 no . .
H27A H36A 2.9083 no . .
H27A H37A 3.3724 no . .
H27A H37B 2.8812 no . .
H27B S37 3.4872 no . 1_455
H27B O6 3.4300 no . .
H27B O10 2.4591 no . .
H27B O12 3.1813 no . .
H27B C56 3.0644 no . .
H27B H34B 3.2731 no . 2_566
H34A O7 2.5303 no . 2_666
H34A O8 3.1016 no . 2_666
H34A O14 3.2820 no . 2_666
H34A C1 3.4767 no . 1_556
H34A C2 3.6980 no . 1_556
H34A C53 3.4213 no . 2_666
H34A C54 3.6177 no . 2_666
H34A H1B 2.6100 no . 1_556
H34A H2A 3.6024 no . 1_556
H34A H2B 3.3433 no . 1_556
H34A H14A 3.6152 no . 2_666
H34A H14B 2.7213 no . 2_666
H34B O10 2.8934 no . 2_566
H34B O12 3.4810 no . 2_566
H34B O14 3.6024 no . 2_666
H34B C56 3.5170 no . 2_566
H34B H1B 3.1099 no . 1_556
H34B H14B 2.8422 no . 2_666
H34B H26A 3.2664 no . 2_566
H34B H26B 3.6449 no . 2_566
H34B H27B 3.2731 no . 2_566
H35A O2 3.3244 no . 2_566
H35A O4 2.7881 no . 2_566
H35A C51 3.4170 no . 2_566
H35A C52 2.8486 no . 2_566
H35A C58 3.1573 no . 2_656
H35A H1B 3.5444 no . 1_556
H35A H2B 3.3418 no . 1_556
H35A H26A 3.3787 no . 2_566
H35A H26B 3.5132 no . 2_566
H35A H58A 3.4629 no . 2_656
H35A H58B 3.2664 no . 2_656
H35A H58C 2.3633 no . 2_656
H35B O7 3.4840 no . 2_666
H35B C2 3.4230 no . 1_556
H35B C58 2.9524 no . 2_656
H35B H1B 3.2894 no . 1_556
H35B H2A 3.4898 no . 1_556
H35B H2B 2.6530 no . 1_556
H35B H45A 3.1011 no . .
H35B H57B 3.6430 no . 2_656
H35B H58A 3.6366 no . 2_656
H35B H58B 2.8629 no . 2_656
H35B H58C 2.2336 no . 2_656
H36A S27 3.3309 no . 2_666
H36A O6 3.1786 no . .
H36A O8 2.3946 no . .
H36A C54 3.0594 no . .
H36A H27A 2.9083 no . .
H36A H47B 3.6858 no . .
H36B S27 3.1844 no . 2_666
H36B S37 2.8204 no . .
H36B O8 3.1298 no . .
H36B C46 2.9947 no . .
H36B C47 3.1558 no . .
H36B H46A 2.7564 no . .
H36B H47A 3.5560 no . .
H36B H47B 2.4405 no . .
H37A S34 3.6152 no . 2_656
H37A S36 3.4373 no . 2_656
H37A C57 3.4691 no . .
H37A H27A 3.3724 no . .
H37A H47B 2.9402 no . .
H37A H57A 3.5771 no . .
H37A H57B 2.5886 no . .
H37B S22 2.8272 no . .
H37B S24 3.4219 no . .
H37B S34 3.1071 no . 2_656
H37B C27 3.3867 no . .
H37B C29 3.0138 no . .
H37B H27A 2.8812 no . .
H44A S38 3.1888 no . 2_756
H44A O2 2.8567 no . 2_666
H44A O4 2.5836 no . 2_666
H44A O13 3.0808 no . 2_656
H44A C47 3.6866 no . 2_756
H44A C52 2.8814 no . 2_666
H44A H11A 3.5290 no . 1_556
H44A H12A 3.6955 no . 1_556
H44A H13A 3.5633 no . 2_656
H44A H13B 3.6174 no . 2_656
H44A H46B 3.0632 no . 2_756
H44A H47A 3.5157 no . 2_756
H44B O2 3.1246 no . 2_666
H44B O4 3.5301 no . 2_666
H44B O5 3.1616 no . 2_666
H44B O7 3.0870 no . 2_666
H44B O13 3.5709 no . 2_656
H44B C11 3.3369 no . 1_556
H44B C12 3.3927 no . 1_556
H44B C52 3.3578 no . 2_666
H44B C53 3.1333 no . 2_666
H44B H2A 3.6496 no . 1_556
H44B H11A 2.5362 no . 1_556
H44B H12A 2.9776 no . 1_556
H44B H12B 3.2909 no . 1_556
H45A O15 3.3415 no . 2_656
H45A C57 3.4861 no . 2_656
H45A H12A 3.5049 no . 1_556
H45A H12B 3.6910 no . 1_556
H45A H35B 3.1011 no . .
H45A H57B 2.9670 no . 2_656
H45A H58C 3.5733 no . 2_656
H45B O11 2.9560 no . 2_656
H45B O12 3.0665 no . 2_656
H45B O13 2.9105 no . 2_656
H45B C12 3.4219 no . 1_556
H45B C55 3.4484 no . 2_656
H45B C56 3.4714 no . 2_656
H45B H12A 2.5983 no . 1_556
H45B H12B 3.4295 no . 1_556
H45B H13A 2.9391 no . 2_656
H45B H13B 3.5693 no . 2_656
H45B H46B 3.2473 no . 2_756
H46A S27 3.6763 no . 2_666
H46A O8 3.4384 no . .
H46A O12 2.9428 no . 1_655
H46A O13 3.4520 no . 1_655
H46A O14 3.2275 no . .
H46A C36 3.6461 no . .
H46A H13B 2.9174 no . 1_655
H46A H14A 2.9930 no . .
H46A H14B 2.7538 no . .
H46A H36B 2.7564 no . .
H46A H57A 3.0924 no . .
H46A H58A 3.5367 no . .
H46B S36 2.9423 no . 2_756
H46B O4 3.6244 no . 1_645
H46B O12 2.6219 no . 1_655
H46B O13 3.0816 no . 1_655
H46B C45 3.4474 no . 2_756
H46B H13A 3.6843 no . 1_655
H46B H13B 2.9387 no . 1_655
H46B H44A 3.0632 no . 2_756
H46B H45B 3.2473 no . 2_756
H47A S28 3.5452 no . 2_656
H47A O4 2.4249 no . 1_645
H47A O13 3.3589 no . 1_655
H47A C52 3.6165 no . 1_645
H47A C57 3.2542 no . .
H47A C58 2.8395 no . .
H47A H13B 2.9848 no . 1_655
H47A H36B 3.5560 no . .
H47A H44A 3.5157 no . 2_756
H47A H57A 3.0645 no . .
H47A H57B 3.2826 no . .
H47A H58A 2.4809 no . .
H47A H58C 2.5495 no . .
H47B S28 3.4792 no . 2_656
H47B S30 2.8864 no . .
H47B C36 3.1658 no . .
H47B C37 3.1078 no . .
H47B H36A 3.6858 no . .
H47B H36B 2.4405 no . .
H47B H37A 2.9402 no . .
H47B H57A 3.5139 no . .
H47B H57B 3.4053 no . .
H47B H58A 3.6105 no . .
H47B H58C 3.3113 no . .
H57A O8 2.7430 no . .
H57A O14 2.9794 no . .
H57A C47 3.6731 no . .
H57A C54 3.3338 no . .
H57A H13B 3.0909 no . 1_655
H57A H14A 2.1564 no . .
H57A H14B 3.2756 no . .
H57A H37A 3.5771 no . .
H57A H46A 3.0924 no . .
H57A H47A 3.0645 no . .
H57A H47B 3.5139 no . .
H57B O8 3.4556 no . .
H57B C37 3.5194 no . .
H57B C45 3.6971 no . 2_656
H57B H14A 3.6938 no . .
H57B H35B 3.6430 no . 2_656
H57B H37A 2.5886 no . .
H57B H45A 2.9670 no . 2_656
H57B H47A 3.2826 no . .
H57B H47B 3.4053 no . .
H58A O3 2.7748 no . 1_645
H58A O4 2.2973 no . 1_645
H58A O13 2.7675 no . 1_655
H58A C21 3.4975 no . 2_755
H58A C47 3.3447 no . .
H58A C51 3.3550 no . 1_645
H58A C52 3.1512 no . 1_645
H58A H2B 3.4108 no . 2_655
H58A H13A 3.4213 no . 1_655
H58A H13B 2.2655 no . 1_655
H58A H14A 3.3707 no . .
H58A H21A 2.5987 no . 2_755
H58A H21B 3.6659 no . 2_755
H58A H35A 3.4629 no . 2_656
H58A H35B 3.6366 no . 2_656
H58A H46A 3.5367 no . .
H58A H47A 2.4809 no . .
H58A H47B 3.6105 no . .
H58B S2 3.3052 no . 2_655
H58B O3 2.6961 no . 1_645
H58B O4 3.2793 no . 1_645
H58B C2 2.8684 no . 2_655
H58B C21 3.6380 no . 2_755
H58B C35 3.5103 no . 2_656
H58B C51 3.5031 no . 1_645
H58B H2A 3.3869 no . 2_655
H58B H2B 1.9992 no . 2_655
H58B H13B 3.6899 no . 1_655
H58B H21A 2.8841 no . 2_755
H58B H21B 3.5000 no . 2_755
H58B H35A 3.2664 no . 2_656
H58B H35B 2.8629 no . 2_656
H58C S28 2.7631 no . 2_656
H58C O3 3.4335 no . 1_645
H58C O4 2.6507 no . 1_645
H58C C35 2.5839 no . 2_656
H58C C47 3.2763 no . .
H58C C52 3.4115 no . 1_645
H58C H2B 2.9870 no . 2_655
H58C H35A 2.3633 no . 2_656
H58C H35B 2.2336 no . 2_656
H58C H45A 3.5733 no . 2_656
H58C H47A 2.5495 no . .
H58C H47B 3.3113 no . .

#==============================================================================
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O14 H14A O8 . . . 3.000(8) 0.843(9) 2.514(4) 117.7(5) no
O15 H15 O15 . . . 0.00(5) 0.820 0.820 0.0 no

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.



#==============================================================================
#     End of CIF
#==============================================================================
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ekr_37_01_sq
_database_code_depnum_ccdc_archive 'CCDC 2324164'
loop_
_audit_author_name
_audit_author_address
'Toby J. Blundell'
;University of Durham
United Kingdom
;
_audit_update_record             
;
2024-02-28 deposited with the CCDC.	2024-03-04 downloaded from the CCDC.
;
_audit_creation_date             2024-02-28
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '4(C10 H8 S8), C10 H5 Fe O12'
_chemical_formula_sum            'C50 H37 Fe O12 S32'
_chemical_formula_weight         1911.56
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
Fe Fe -1.1336 3.1974 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 1 2/n 1'
_space_group_name_Hall           '-P 2yac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'

_cell_length_a                   24.9368(6)
_cell_length_b                   19.4844(3)
_cell_length_c                   31.8267(10)
_cell_angle_alpha                90
_cell_angle_beta                 108.849(3)
_cell_angle_gamma                90
_cell_volume                     14634.6(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    10924
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      71.5970
_cell_measurement_theta_min      3.6590
_shelx_estimated_absorpt_T_max   0.567
_shelx_estimated_absorpt_T_min   0.159
_exptl_absorpt_coefficient_mu    10.671
_exptl_absorpt_correction_T_max  0.905
_exptl_absorpt_correction_T_min  0.715
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
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_absorpt_special_details   ?
_exptl_crystal_colour            'clear black'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.735
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       'black block'
_exptl_crystal_F_000             7768
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
13 0 7 0.0299
-13 0 -7 0.0299
-15 -3 2 0.0496
-6 -4 20 0.0591
-2 12 0 0.1364
2 -13 1 0.1197
7 -1 -20 0.0475
-7 11 6 0.1272
-12 0 18 0.0541

_exptl_crystal_size_max          0.273
_exptl_crystal_size_mid          0.126
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0581
_diffrn_reflns_av_unetI/netI     0.0625
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            100690
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.088
_diffrn_reflns_theta_min         3.547
_diffrn_ambient_temperature      293.00
_diffrn_detector_area_resol_mean 15.9832
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -101.00 -17.00   1.00   15.00    --  -33.50 -57.00-150.00   84
  2  ω      1.00  76.00   1.00   15.00    --   36.58 -99.00-120.00   75
  3  ω    -31.00  53.00   1.00   15.00    --   36.58 -57.00-180.00   84
  4  ω     22.00  90.00   1.00   15.00    --   36.58-125.00  30.00   68
  5  ω    -33.00  56.00   1.00   15.00    --   36.58 -37.00-120.00   89
  6  ω     20.00 104.00   1.00   15.00    --   36.58  57.00 150.00   84
  7  ω    104.00 175.00   1.00   60.00    --  108.00 111.00-120.00   71
  8  ω     39.00  65.00   1.00   60.00    --  108.00 -30.00-150.00   26
  9  ω    103.00 175.00   1.00   60.00    --  108.00  45.00 -60.00   72
 10  ω     38.00 109.00   1.00   60.00    --  108.00-111.00 120.00   71
 11  ω     41.00 123.00   1.00   60.00    --  108.00 -45.00 -60.00   82
 12  ω     78.00 114.00   1.00   60.00    --  108.00 -30.00-150.00   36
 13  ω     63.00  95.00   1.00   60.00    --  108.00 -77.00   0.00   32
 14  ω     39.00 129.00   1.00   60.00    --  108.00 -30.00 120.00   90
 15  ω     38.00  63.00   1.00   15.00    --   36.58 -77.00 -90.00   25
 16  ω     60.00 106.00   1.00   60.00    --  108.00 -94.00  90.00   46
 17  ω     20.00 104.00   1.00   15.00    --   36.58  57.00 -30.00   84
 18  ω     20.00 104.00   1.00   15.00    --   36.58  57.00-150.00   84
 19  ω     20.00 104.00   1.00   15.00    --   36.58  57.00  60.00   84
 20  ω    -31.00  53.00   1.00   15.00    --   36.58 -57.00  90.00   84
 21  ω    -18.00  63.00   1.00   15.00    --   36.58 -77.00   0.00   81
 22  ω    -31.00  53.00   1.00   15.00    --   36.58 -57.00  60.00   84
 23  ω     70.00 178.00   1.00   60.00    --  108.00  15.00-120.00  108
 24  ω     39.00  76.00   1.00   60.00    --  108.00 -94.00-120.00   37
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12543
_reflns_number_total             28103
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.018
_refine_diff_density_min         -0.354
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.962
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1751
_refine_ls_number_reflns         28103
_refine_ls_number_restraints     1425
_refine_ls_R_factor_all          0.1527
_refine_ls_R_factor_gt           0.0706
_refine_ls_restrained_S_all      0.939
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0942P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1774
_refine_ls_wR_factor_ref         0.2294
_refine_special_details          ?
_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 O(H) groups
2. Restrained distances
 S1E-C1E \\sim S1E-C11E \\sim S2E-C2E \\sim S2E-C12E
 with sigma of 0.02
 S8E-C10E \\sim S7E-C9E
 with sigma of 0.02
 S7C-C11C \\sim S7C-C9C \\sim S8C-C12C \\sim S8C-C10C
 with sigma of 0.02
 C9C-C10C \\sim C12C-C11C
 with sigma of 0.02
 C11E-C12E \\sim C1E-C2E
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(C11E)=Sof(H11A)=Sof(H11B)=Sof(C12E)=Sof(H12A)=Sof(H12B)=1-FVAR(1)
 Sof(C1E)=Sof(H1EA)=Sof(H1EB)=Sof(C2E)=Sof(H2EA)=Sof(H2EB)=FVAR(1)
 Sof(C11C)=Sof(H11C)=Sof(H11D)=Sof(C12C)=Sof(H12C)=Sof(H12D)=1-FVAR(2)
 Sof(C9C)=Sof(H9CA)=Sof(H9CB)=Sof(C10C)=Sof(H10C)=Sof(H10D)=FVAR(2)
5.a Secondary CH2 refined with riding coordinates:
 C1E(H1EA,H1EB), C2E(H2EA,H2EB), C9E(H9EA,H9EB), C10E(H10A,H10B), C11E(H11A,
 H11B), C12E(H12A,H12B), C1C(H1CA,H1CB), C2C(H2CA,H2CB), C9C(H9CA,H9CB),
 C10C(H10C,H10D), C11C(H11C,H11D), C12C(H12C,H12D), C16(H16A,H16B), C26(H26A,
 H26B), C1A(H1AA,H1AB), C2A(H2AA,H2AB), C9A(H9AA,H9AB), C10A(H10E,H10F),
 C1B(H1BA,H1BB), C2B(H2BA,H2BB), C9B(H9BA,H9BB), C10B(H10G,H10H), C1F(H1FA,
 H1FB), C2F(H2FA,H2FB), C9F(H9FA,H9FB), C10F(H10I,H10J), C1G(H1GA,H1GB),
 C2G(H2GA,H2GB), C9G(H9GA,H9GB), C10G(H10K,H10L), C1D(H1DA,H1DB), C2D(H2DA,
 H2DB), C9D(H9DA,H9DB), C10D(H10M,H10N), C1H(H1HA,H1HB), C2H(H2HA,H2HB),
 C9H(H9HA,H9HB), C10H(H10O,H10P)
5.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C14(H14), C21(H21), C24(H24)
5.c Idealised tetrahedral OH refined as rotating group:
 O4(H4), O16(H16)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1E S 0.47983(7) 0.68135(8) 0.79831(7) 0.0505(4) Uani 1 1 d D . . . .
S2E S 0.61992(8) 0.68181(9) 0.79726(7) 0.0545(5) Uani 1 1 d D . . . .
S3E S 0.49219(7) 0.83155(8) 0.80165(6) 0.0459(4) Uani 1 1 d . . . . .
S4E S 0.60957(7) 0.83241(8) 0.80067(6) 0.0471(4) Uani 1 1 d . . . . .
S5E S 0.48846(7) 0.99563(8) 0.79649(7) 0.0515(4) Uani 1 1 d . . . . .
S6E S 0.60676(7) 0.99828(8) 0.79781(6) 0.0491(4) Uani 1 1 d . . . . .
S7E S 0.47309(8) 1.14527(10) 0.78941(7) 0.0621(5) Uani 1 1 d D . . . .
S8E S 0.61337(9) 1.14701(10) 0.79077(8) 0.0650(6) Uani 1 1 d D . . . .
C1E C 0.5162(11) 0.6198(13) 0.7759(17) 0.064(10) Uani 0.40(4) 1 d D . P A 1
H1EA H 0.516464 0.578197 0.792632 0.077 Uiso 0.40(4) 1 calc R U P A 1
H1EB H 0.490745 0.610821 0.746120 0.077 Uiso 0.40(4) 1 calc R U P A 1
C2E C 0.5653(9) 0.6226(16) 0.7718(10) 0.057(7) Uani 0.40(4) 1 d D . P A 1
H2EA H 0.558858 0.626658 0.740154 0.068 Uiso 0.40(4) 1 calc R U P A 1
H2EB H 0.581767 0.577585 0.780315 0.068 Uiso 0.40(4) 1 calc R U P A 1
C3E C 0.5235(3) 0.7515(3) 0.8004(2) 0.0405(15) Uani 1 1 d . . . . .
C4E C 0.5779(3) 0.7516(3) 0.7997(2) 0.0391(14) Uani 1 1 d . . . . .
C5E C 0.5507(3) 0.8788(3) 0.8006(2) 0.0397(14) Uani 1 1 d . . . . .
C6E C 0.5491(3) 0.9494(3) 0.7985(2) 0.0427(15) Uani 1 1 d . . . . .
C7E C 0.5175(3) 1.0753(3) 0.7928(2) 0.0430(15) Uani 1 1 d . . . . .
C8E C 0.5722(3) 1.0765(3) 0.7936(2) 0.0440(15) Uani 1 1 d . . . . .
C9E C 0.5237(4) 1.2127(4) 0.8041(3) 0.094(4) Uani 1 1 d D . . . .
H9EA H 0.502711 1.255444 0.797105 0.112 Uiso 1 1 calc R U . . .
H9EB H 0.540874 1.211311 0.836082 0.112 Uiso 1 1 calc R U . . .
C10E C 0.5683(4) 1.2176(4) 0.7862(3) 0.089(3) Uani 1 1 d D . . . .
H10A H 0.591531 1.256486 0.800090 0.107 Uiso 1 1 calc R U . . .
H10B H 0.551786 1.228311 0.754874 0.107 Uiso 1 1 calc R U . . .
C11E C 0.5288(7) 0.6123(7) 0.8059(12) 0.074(6) Uani 0.60(4) 1 d D . P A 2
H11A H 0.542888 0.603436 0.837600 0.088 Uiso 0.60(4) 1 calc R U P A 2
H11B H 0.506637 0.572388 0.792410 0.088 Uiso 0.60(4) 1 calc R U P A 2
C12E C 0.5718(9) 0.6125(9) 0.7929(14) 0.093(10) Uani 0.60(4) 1 d D . P A 2
H12A H 0.557705 0.600685 0.761675 0.111 Uiso 0.60(4) 1 calc R U P A 2
H12B H 0.594841 0.573985 0.807796 0.111 Uiso 0.60(4) 1 calc R U P A 2
S1C S 0.35559(7) 0.85126(9) 0.67890(7) 0.0515(5) Uani 1 1 d . . . . .
S2C S 0.49648(8) 0.85188(10) 0.68112(8) 0.0614(5) Uani 1 1 d . . . . .
S3C S 0.36155(7) 0.99949(8) 0.66679(6) 0.0475(4) Uani 1 1 d . . . . .
S4C S 0.47985(7) 1.00094(8) 0.66799(6) 0.0494(4) Uani 1 1 d . . . . .
S5C S 0.36084(7) 1.16651(8) 0.66638(6) 0.0468(4) Uani 1 1 d . . . . .
S6C S 0.47826(7) 1.16474(8) 0.66516(6) 0.0494(4) Uani 1 1 d . . . . .
S7C S 0.35792(7) 1.31673(8) 0.68026(7) 0.0513(5) Uani 1 1 d D . . . .
S8C S 0.49664(8) 1.31399(9) 0.67648(7) 0.0567(5) Uani 1 1 d D . . . .
C1C C 0.4028(3) 0.7797(3) 0.6857(3) 0.0557(19) Uani 1 1 d . . . . .
H1CA H 0.422925 0.773991 0.717123 0.067 Uiso 1 1 calc R U . . .
H1CB H 0.380271 0.738650 0.675582 0.067 Uiso 1 1 calc R U . . .
C2C C 0.4449(3) 0.7845(3) 0.6622(3) 0.058(2) Uani 1 1 d . . . . .
H2CA H 0.424884 0.791372 0.630821 0.069 Uiso 1 1 calc R U . . .
H2CB H 0.464718 0.740978 0.665242 0.069 Uiso 1 1 calc R U . . .
C3C C 0.3970(3) 0.9214(3) 0.6749(2) 0.0433(15) Uani 1 1 d . . . . .
C4C C 0.4514(3) 0.9217(3) 0.6755(2) 0.0416(15) Uani 1 1 d . . . . .
C5C C 0.4202(3) 1.0479(3) 0.6676(2) 0.0423(15) Uani 1 1 d . . . . .
C6C C 0.4199(3) 1.1185(3) 0.6663(2) 0.0422(15) Uani 1 1 d . . . . .
C7C C 0.3966(3) 1.2458(3) 0.6728(2) 0.0397(14) Uani 1 1 d . . . . .
C8C C 0.4502(3) 1.2454(3) 0.6714(2) 0.0418(15) Uani 1 1 d . . . . .
C9C C 0.4158(7) 1.3739(12) 0.7054(11) 0.076(8) Uani 0.55(3) 1 d D . P B 1
H9CA H 0.400802 1.419270 0.695838 0.092 Uiso 0.55(3) 1 calc R U P B 1
H9CB H 0.420857 1.371833 0.736911 0.092 Uiso 0.55(3) 1 calc R U P B 1
C10C C 0.4646(6) 1.3751(10) 0.7034(9) 0.058(5) Uani 0.55(3) 1 d D . P B 1
H10C H 0.489369 1.377029 0.733990 0.070 Uiso 0.55(3) 1 calc R U P B 1
H10D H 0.468228 1.419210 0.690443 0.070 Uiso 0.55(3) 1 calc R U P B 1
C11C C 0.4017(8) 1.3865(7) 0.6739(13) 0.058(7) Uani 0.45(3) 1 d D . P B 2
H11C H 0.381497 1.407134 0.645419 0.070 Uiso 0.45(3) 1 calc R U P B 2
H11D H 0.400787 1.420011 0.696193 0.070 Uiso 0.45(3) 1 calc R U P B 2
C12C C 0.4511(9) 1.3834(8) 0.6753(14) 0.062(8) Uani 0.45(3) 1 d D . P B 2
H12C H 0.471247 1.410222 0.701276 0.075 Uiso 0.45(3) 1 calc R U P B 2
H12D H 0.452299 1.410456 0.650043 0.075 Uiso 0.45(3) 1 calc R U P B 2
Fe01 Fe 0.59880(5) 0.50626(5) 0.65805(4) 0.0470(3) Uani 1 1 d . . . . .
O1 O 0.66572(19) 0.5311(2) 0.70985(17) 0.0572(13) Uani 1 1 d . . . . .
O2 O 0.5865(2) 0.4413(2) 0.70616(16) 0.0547(12) Uani 1 1 d . . . . .
O3 O 0.7075(2) 0.4795(3) 0.8233(2) 0.0794(17) Uani 1 1 d . . . . .
O4 O 0.6378(3) 0.3487(3) 0.8651(2) 0.091(2) Uani 1 1 d . . . . .
H4 H 0.605097 0.361935 0.859995 0.137 Uiso 1 1 calc R U . . .
O5 O 0.6345(2) 0.4329(2) 0.63304(17) 0.0572(13) Uani 1 1 d . . . . .
O6 O 0.6273(2) 0.5632(2) 0.61842(17) 0.0590(13) Uani 1 1 d . . . . .
O7 O 0.6844(2) 0.4151(3) 0.58788(19) 0.0711(15) Uani 1 1 d . . . . .
O8 O 0.6783(3) 0.5559(3) 0.5730(2) 0.0855(19) Uani 1 1 d . . . . .
O9 O 0.5541(2) 0.5846(2) 0.67069(17) 0.0589(13) Uani 1 1 d . . . . .
O10 O 0.5212(2) 0.4810(3) 0.61823(17) 0.0633(14) Uani 1 1 d . . . . .
O11 O 0.4663(2) 0.6237(3) 0.6553(2) 0.088(2) Uani 1 1 d . . . . .
O12 O 0.4307(3) 0.5107(3) 0.6008(2) 0.103(2) Uani 1 1 d . . . . .
C11 C 0.7060(3) 0.5114(4) 0.7852(3) 0.068(2) Uani 1 1 d . . . . .
H11 H 0.734496 0.542955 0.786456 0.082 Uiso 1 1 calc R U . . .
C12 C 0.6671(3) 0.5007(4) 0.7464(3) 0.0536(17) Uani 1 1 d . . . . .
C13 C 0.6230(3) 0.4512(3) 0.7438(2) 0.0500(16) Uani 1 1 d . . . . .
C14 C 0.6239(3) 0.4180(4) 0.7819(3) 0.0594(19) Uani 1 1 d . . . . .
H14 H 0.596188 0.385549 0.781194 0.071 Uiso 1 1 calc R U . . .
C15 C 0.6662(3) 0.4327(4) 0.8219(3) 0.070(2) Uani 1 1 d . . . . .
C16 C 0.6733(4) 0.4054(5) 0.8668(3) 0.079(2) Uani 1 1 d . . . . .
H16A H 0.712475 0.391720 0.880836 0.095 Uiso 1 1 calc R U . . .
H16B H 0.664694 0.441177 0.884821 0.095 Uiso 1 1 calc R U . . .
C17 C 0.6593(3) 0.4526(4) 0.6064(2) 0.0497(16) Uani 1 1 d . . . . .
C18 C 0.6552(3) 0.5317(4) 0.5976(2) 0.0511(16) Uani 1 1 d . . . . .
C19 C 0.5014(3) 0.5820(4) 0.6515(3) 0.0581(18) Uani 1 1 d . . . . .
C20 C 0.4818(3) 0.5202(4) 0.6205(3) 0.0632(19) Uani 1 1 d . . . . .
Fe02 Fe 0.39669(5) 0.48814(6) 0.83180(4) 0.0522(3) Uani 1 1 d . . . . .
O13 O 0.32890(19) 0.4611(2) 0.78086(18) 0.0592(13) Uani 1 1 d . . . . .
O14 O 0.4046(2) 0.5534(2) 0.78297(16) 0.0555(12) Uani 1 1 d . . . . .
O15 O 0.2867(2) 0.5096(3) 0.6662(2) 0.0792(17) Uani 1 1 d . . . . .
O16 O 0.3531(3) 0.6425(3) 0.6217(3) 0.101(2) Uani 1 1 d . . . . .
H16 H 0.386345 0.630432 0.629270 0.152 Uiso 1 1 calc R U . . .
O17 O 0.4762(2) 0.5137(2) 0.86955(17) 0.0619(13) Uani 1 1 d . . . . .
O18 O 0.4409(2) 0.4095(3) 0.81707(19) 0.0683(15) Uani 1 1 d . . . . .
O19 O 0.5661(2) 0.4827(3) 0.8837(2) 0.107(2) Uani 1 1 d . . . . .
O20 O 0.5261(3) 0.3688(3) 0.8311(3) 0.104(2) Uani 1 1 d . . . . .
O21 O 0.3636(2) 0.5628(2) 0.85884(17) 0.0597(13) Uani 1 1 d . . . . .
O22 O 0.3727(2) 0.4318(2) 0.87477(17) 0.0597(13) Uani 1 1 d . . . . .
O23 O 0.3205(2) 0.5803(3) 0.90843(18) 0.0703(15) Uani 1 1 d . . . . .
O24 O 0.3334(3) 0.4418(3) 0.9278(2) 0.097(2) Uani 1 1 d . . . . .
C21 C 0.2871(3) 0.4773(4) 0.7043(3) 0.069(2) Uani 1 1 d . . . . .
H21 H 0.259392 0.444720 0.703227 0.083 Uiso 1 1 calc R U . . .
C22 C 0.3265(3) 0.4917(4) 0.7433(3) 0.0552(17) Uani 1 1 d . . . . .
C23 C 0.3689(3) 0.5429(4) 0.7447(3) 0.0522(16) Uani 1 1 d . . . . .
C24 C 0.3666(3) 0.5748(3) 0.7058(2) 0.0525(17) Uani 1 1 d . . . . .
H24 H 0.392941 0.608701 0.706151 0.063 Uiso 1 1 calc R U . . .
C25 C 0.3266(3) 0.5581(4) 0.6665(3) 0.067(2) Uani 1 1 d . . . . .
C26 C 0.3183(4) 0.5848(5) 0.6213(3) 0.082(3) Uani 1 1 d . . . . .
H26A H 0.326957 0.548761 0.603412 0.099 Uiso 1 1 calc R U . . .
H26B H 0.278928 0.597541 0.607631 0.099 Uiso 1 1 calc R U . . .
C27 C 0.5149(3) 0.4743(4) 0.8664(3) 0.064(2) Uani 1 1 d . . . . .
C28 C 0.4937(3) 0.4121(4) 0.8358(3) 0.061(2) Uani 1 1 d . . . . .
C29 C 0.3438(3) 0.5442(4) 0.8887(2) 0.0492(16) Uani 1 1 d . . . . .
C30 C 0.3498(3) 0.4641(4) 0.8985(3) 0.0555(18) Uani 1 1 d . . . . .
S1A S 0.36815(8) 0.85370(9) 0.54616(7) 0.0562(5) Uani 1 1 d . . . . .
S2A S 0.22917(7) 0.85288(9) 0.54992(6) 0.0514(4) Uani 1 1 d . . . . .
S3A S 0.35451(7) 1.00302(9) 0.54229(6) 0.0496(4) Uani 1 1 d . . . . .
S4A S 0.23765(7) 1.00248(9) 0.54434(6) 0.0493(4) Uani 1 1 d . . . . .
S5A S 0.35583(7) 1.16734(9) 0.54389(6) 0.0506(4) Uani 1 1 d . . . . .
S6A S 0.23832(7) 1.16964(9) 0.54409(6) 0.0498(4) Uani 1 1 d . . . . .
S7A S 0.37295(8) 1.31762(9) 0.55385(7) 0.0601(5) Uani 1 1 d . . . . .
S8A S 0.23203(8) 1.31896(9) 0.55410(7) 0.0539(5) Uani 1 1 d . . . . .
C1A C 0.3192(3) 0.7838(4) 0.5351(3) 0.059(2) Uani 1 1 d . . . . .
H1AA H 0.296794 0.784747 0.503911 0.070 Uiso 1 1 calc R U . . .
H1AB H 0.340453 0.741211 0.540635 0.070 Uiso 1 1 calc R U . . .
C2A C 0.2803(3) 0.7838(4) 0.5616(3) 0.068(2) Uani 1 1 d . . . . .
H2AA H 0.302820 0.785932 0.592798 0.082 Uiso 1 1 calc R U . . .
H2AB H 0.259979 0.740577 0.556761 0.082 Uiso 1 1 calc R U . . .
C3A C 0.3248(3) 0.9235(3) 0.5459(2) 0.0406(15) Uani 1 1 d . . . . .
C4A C 0.2708(3) 0.9229(3) 0.5471(2) 0.0413(15) Uani 1 1 d . . . . .
C5A C 0.2962(3) 1.0509(3) 0.5441(2) 0.0410(15) Uani 1 1 d . . . . .
C6A C 0.2970(3) 1.1210(3) 0.5445(2) 0.0431(15) Uani 1 1 d . . . . .
C7A C 0.3272(3) 1.2482(3) 0.5491(2) 0.0486(17) Uani 1 1 d . . . . .
C8A C 0.2732(3) 1.2483(3) 0.5500(2) 0.0435(15) Uani 1 1 d . . . . .
C9A C 0.3237(3) 1.3872(3) 0.5395(3) 0.062(2) Uani 1 1 d . . . . .
H9AA H 0.344673 1.430005 0.544875 0.074 Uiso 1 1 calc R U . . .
H9AB H 0.302941 1.384737 0.507960 0.074 Uiso 1 1 calc R U . . .
C10A C 0.2821(3) 1.3882(4) 0.5645(3) 0.062(2) Uani 1 1 d . . . . .
H10E H 0.261058 1.430943 0.557725 0.074 Uiso 1 1 calc R U . . .
H10F H 0.303233 1.388647 0.595997 0.074 Uiso 1 1 calc R U . . .
S1B S 0.49420(7) 0.76550(9) 0.56667(6) 0.0511(4) Uani 1 1 d . . . . .
S2B S 0.63267(8) 0.76539(9) 0.56166(7) 0.0543(5) Uani 1 1 d . . . . .
S3B S 0.50531(7) 0.91538(9) 0.56451(7) 0.0540(5) Uani 1 1 d . . . . .
S4B S 0.62146(7) 0.91474(9) 0.56153(7) 0.0520(5) Uani 1 1 d . . . . .
S5B S 0.50539(7) 1.08143(9) 0.56416(7) 0.0527(5) Uani 1 1 d . . . . .
S6B S 0.62214(7) 1.08012(9) 0.56201(7) 0.0523(5) Uani 1 1 d . . . . .
S7B S 0.49504(8) 1.23058(9) 0.56553(7) 0.0552(5) Uani 1 1 d . . . . .
S8B S 0.63397(8) 1.23072(9) 0.56157(7) 0.0531(5) Uani 1 1 d . . . . .
C1B C 0.5431(3) 0.6952(3) 0.5757(2) 0.0449(16) Uani 1 1 d . . . . .
H1BA H 0.566194 0.694876 0.606747 0.054 Uiso 1 1 calc R U . . .
H1BB H 0.521678 0.652728 0.569769 0.054 Uiso 1 1 calc R U . . .
C2B C 0.5819(3) 0.6964(3) 0.5479(2) 0.0454(16) Uani 1 1 d . . . . .
H2BA H 0.559036 0.700506 0.516847 0.054 Uiso 1 1 calc R U . . .
H2BB H 0.602043 0.653141 0.551489 0.054 Uiso 1 1 calc R U . . .
C3B C 0.5364(3) 0.8353(3) 0.5647(2) 0.0417(15) Uani 1 1 d . . . . .
C4B C 0.5903(3) 0.8359(3) 0.5630(2) 0.0424(15) Uani 1 1 d . . . . .
C5B C 0.5639(2) 0.9632(3) 0.5635(2) 0.0406(15) Uani 1 1 d . . . . .
C6B C 0.5636(3) 1.0333(3) 0.5633(2) 0.0424(16) Uani 1 1 d . . . . .
C7B C 0.5378(3) 1.1609(3) 0.5641(2) 0.0422(15) Uani 1 1 d . . . . .
C8B C 0.5911(3) 1.1607(3) 0.5627(2) 0.0427(15) Uani 1 1 d . . . . .
C9B C 0.5442(3) 1.3007(3) 0.5756(2) 0.0495(17) Uani 1 1 d . . . . .
H9BA H 0.523146 1.343428 0.569636 0.059 Uiso 1 1 calc R U . . .
H9BB H 0.567096 1.300575 0.606692 0.059 Uiso 1 1 calc R U . . .
C10B C 0.5831(3) 1.2981(3) 0.5476(2) 0.0513(18) Uani 1 1 d . . . . .
H10G H 0.602976 1.341534 0.550494 0.062 Uiso 1 1 calc R U . . .
H10H H 0.560120 1.293046 0.516681 0.062 Uiso 1 1 calc R U . . .
S1F S 0.27825(8) 0.76446(8) 0.85432(6) 0.0514(5) Uani 1 1 d . . . . .
S2F S 0.34090(7) 0.76532(8) 0.76994(6) 0.0458(4) Uani 1 1 d . . . . .
S3F S 0.28775(8) 0.91461(8) 0.85033(6) 0.0490(4) Uani 1 1 d . . . . .
S4F S 0.33538(8) 0.91492(8) 0.77710(6) 0.0503(4) Uani 1 1 d . . . . .
S5F S 0.28709(8) 1.08072(8) 0.84923(6) 0.0493(4) Uani 1 1 d . . . . .
S6F S 0.33363(8) 1.07871(8) 0.77557(6) 0.0501(4) Uani 1 1 d . . . . .
S7F S 0.28091(8) 1.22993(8) 0.85490(6) 0.0479(4) Uani 1 1 d . . . . .
S8F S 0.33852(8) 1.22819(8) 0.76723(6) 0.0487(4) Uani 1 1 d . . . . .
C1F C 0.2845(3) 0.6948(3) 0.8192(2) 0.0438(16) Uani 1 1 d . . . . .
H1FA H 0.282945 0.651810 0.834190 0.053 Uiso 1 1 calc R U . . .
H1FB H 0.252282 0.695932 0.792143 0.053 Uiso 1 1 calc R U . . .
C2F C 0.3378(3) 0.6965(3) 0.8073(2) 0.0471(17) Uani 1 1 d . . . . .
H2FA H 0.341767 0.653107 0.793726 0.057 Uiso 1 1 calc R U . . .
H2FB H 0.369779 0.701010 0.834403 0.057 Uiso 1 1 calc R U . . .
C3F C 0.2977(3) 0.8340(3) 0.8285(2) 0.0375(14) Uani 1 1 d . . . . .
C4F C 0.3211(2) 0.8350(3) 0.7957(2) 0.0397(15) Uani 1 1 d . . . . .
C5F C 0.3100(3) 0.9622(3) 0.8130(2) 0.0431(15) Uani 1 1 d . . . . .
C6F C 0.3099(3) 1.0319(3) 0.8123(2) 0.0400(14) Uani 1 1 d . . . . .
C7F C 0.2985(3) 1.1602(3) 0.8279(2) 0.0368(14) Uani 1 1 d . . . . .
C8F C 0.3214(3) 1.1588(3) 0.7950(2) 0.0384(14) Uani 1 1 d . . . . .
C9F C 0.2887(3) 1.3010(3) 0.8207(2) 0.0450(16) Uani 1 1 d . . . . .
H9FA H 0.254947 1.303647 0.794780 0.054 Uiso 1 1 calc R U . . .
H9FB H 0.291082 1.343233 0.837314 0.054 Uiso 1 1 calc R U . . .
C10F C 0.3396(3) 1.2961(3) 0.8055(2) 0.0501(17) Uani 1 1 d . . . . .
H10I H 0.372886 1.290325 0.831400 0.060 Uiso 1 1 calc R U . . .
H10J H 0.343655 1.339259 0.791659 0.060 Uiso 1 1 calc R U . . .
S1G S 0.41124(8) 0.76776(9) 0.98247(6) 0.0507(4) Uani 1 1 d . . . . .
S2G S 0.46813(8) 0.76602(9) 0.89483(6) 0.0507(4) Uani 1 1 d . . . . .
S3G S 0.41562(8) 0.91821(9) 0.97411(6) 0.0529(5) Uani 1 1 d . . . . .
S4G S 0.46046(8) 0.91539(9) 0.89931(6) 0.0528(5) Uani 1 1 d . . . . .
S5G S 0.41288(9) 1.08264(9) 0.97154(7) 0.0553(5) Uani 1 1 d . . . . .
S6G S 0.45806(8) 1.08216(9) 0.89697(6) 0.0507(4) Uani 1 1 d . . . . .
S7G S 0.41177(8) 1.23202(9) 0.98086(6) 0.0512(4) Uani 1 1 d . . . . .
S8G S 0.46958(8) 1.23225(9) 0.89337(6) 0.0525(5) Uani 1 1 d . . . . .
C1G C 0.4086(3) 0.6997(3) 0.9437(2) 0.0541(19) Uani 1 1 d . . . . .
H1GA H 0.404353 0.656384 0.957385 0.065 Uiso 1 1 calc R U . . .
H1GB H 0.375237 0.705955 0.917896 0.065 Uiso 1 1 calc R U . . .
C2G C 0.4588(3) 0.6952(3) 0.9288(2) 0.0501(18) Uani 1 1 d . . . . .
H2GA H 0.456366 0.653025 0.912151 0.060 Uiso 1 1 calc R U . . .
H2GB H 0.492323 0.692154 0.954869 0.060 Uiso 1 1 calc R U . . .
C3G C 0.4287(3) 0.8376(3) 0.9552(2) 0.0414(15) Uani 1 1 d . . . . .
C4G C 0.4504(3) 0.8356(3) 0.9221(2) 0.0384(14) Uani 1 1 d . . . . .
C5G C 0.4379(2) 0.9644(3) 0.9363(2) 0.0424(16) Uani 1 1 d . . . . .
C6G C 0.4371(3) 1.0344(3) 0.9354(2) 0.0450(16) Uani 1 1 d . . . . .
C7G C 0.4280(3) 1.1626(3) 0.9531(2) 0.0414(15) Uani 1 1 d . . . . .
C8G C 0.4497(3) 1.1623(3) 0.9199(2) 0.0412(15) Uani 1 1 d . . . . .
C9G C 0.4109(3) 1.3004(3) 0.9426(2) 0.0458(16) Uani 1 1 d . . . . .
H9GA H 0.377821 1.295076 0.916405 0.055 Uiso 1 1 calc R U . . .
H9GB H 0.407376 1.343815 0.956310 0.055 Uiso 1 1 calc R U . . .
C10G C 0.4631(3) 1.3027(3) 0.9283(2) 0.0465(17) Uani 1 1 d . . . . .
H10K H 0.496381 1.303282 0.954605 0.056 Uiso 1 1 calc R U . . .
H10L H 0.462806 1.345356 0.912417 0.056 Uiso 1 1 calc R U . . .
S1D S 0.61736(7) 0.76444(9) 0.68849(6) 0.0487(4) Uani 1 1 d . . . . .
S2D S 0.75453(7) 0.76438(8) 0.68069(7) 0.0503(4) Uani 1 1 d . . . . .
S3D S 0.63024(7) 0.91511(9) 0.68973(7) 0.0529(5) Uani 1 1 d . . . . .
S4D S 0.74628(7) 0.91304(9) 0.68598(7) 0.0530(5) Uani 1 1 d . . . . .
S5D S 0.63087(7) 1.07963(9) 0.68819(7) 0.0528(5) Uani 1 1 d . . . . .
S6D S 0.74825(7) 1.07898(8) 0.68741(7) 0.0507(5) Uani 1 1 d . . . . .
S7D S 0.61902(8) 1.22865(9) 0.68729(7) 0.0566(5) Uani 1 1 d . . . . .
S8D S 0.75951(7) 1.22974(8) 0.68638(6) 0.0485(4) Uani 1 1 d . . . . .
C1D C 0.6688(3) 0.6974(3) 0.7029(2) 0.0417(15) Uani 1 1 d . . . . .
H1DA H 0.692446 0.703726 0.733550 0.050 Uiso 1 1 calc R U . . .
H1DB H 0.649264 0.653898 0.701117 0.050 Uiso 1 1 calc R U . . .
C2D C 0.7066(3) 0.6934(3) 0.6742(2) 0.0441(16) Uani 1 1 d . . . . .
H2DA H 0.682916 0.690917 0.643363 0.053 Uiso 1 1 calc R U . . .
H2DB H 0.728495 0.651350 0.681176 0.053 Uiso 1 1 calc R U . . .
C3D C 0.6597(3) 0.8345(3) 0.6870(2) 0.0381(14) Uani 1 1 d . . . . .
C4D C 0.7131(3) 0.8338(3) 0.6845(2) 0.0375(14) Uani 1 1 d . . . . .
C5D C 0.6895(3) 0.9617(3) 0.6880(2) 0.0399(14) Uani 1 1 d . . . . .
C6D C 0.6890(3) 1.0325(3) 0.6875(2) 0.0391(14) Uani 1 1 d . . . . .
C7D C 0.6629(3) 1.1591(3) 0.6878(2) 0.0413(15) Uani 1 1 d . . . . .
C8D C 0.7165(3) 1.1591(3) 0.6868(2) 0.0405(15) Uani 1 1 d . . . . .
C9D C 0.6682(3) 1.2987(3) 0.7000(2) 0.0499(18) Uani 1 1 d . . . . .
H9DA H 0.647053 1.341347 0.694071 0.060 Uiso 1 1 calc R U . . .
H9DB H 0.689373 1.297466 0.731480 0.060 Uiso 1 1 calc R U . . .
C10D C 0.7094(3) 1.2985(3) 0.6744(2) 0.0486(17) Uani 1 1 d . . . . .
H10M H 0.730197 1.341486 0.680120 0.058 Uiso 1 1 calc R U . . .
H10N H 0.688037 1.297187 0.642985 0.058 Uiso 1 1 calc R U . . .
S1H S 0.60044(8) 0.67697(9) 0.92346(7) 0.0586(5) Uani 1 1 d . . . . .
S2H S 0.74154(8) 0.67841(9) 0.92321(7) 0.0547(5) Uani 1 1 d . . . . .
S3H S 0.61042(7) 0.82803(9) 0.92123(6) 0.0475(4) Uani 1 1 d . . . . .
S4H S 0.72819(7) 0.82777(9) 0.92188(6) 0.0503(4) Uani 1 1 d . . . . .
S5H S 0.61130(7) 0.99406(9) 0.92151(6) 0.0504(4) Uani 1 1 d . . . . .
S6H S 0.72816(7) 0.99271(9) 0.91998(6) 0.0499(4) Uani 1 1 d . . . . .
S7H S 0.60177(7) 1.14342(9) 0.92439(6) 0.0515(5) Uani 1 1 d . . . . .
S8H S 0.74220(8) 1.14187(9) 0.92305(7) 0.0559(5) Uani 1 1 d . . . . .
C1H C 0.6519(3) 0.6093(3) 0.9390(3) 0.060(2) Uani 1 1 d . . . . .
H1HA H 0.673375 0.614354 0.970252 0.072 Uiso 1 1 calc R U . . .
H1HB H 0.632020 0.565790 0.935431 0.072 Uiso 1 1 calc R U . . .
C2H C 0.6925(3) 0.6069(3) 0.9131(3) 0.060(2) Uani 1 1 d . . . . .
H2HA H 0.671015 0.605636 0.881734 0.073 Uiso 1 1 calc R U . . .
H2HB H 0.714155 0.564667 0.920338 0.073 Uiso 1 1 calc R U . . .
C3H C 0.6428(3) 0.7476(3) 0.9225(2) 0.0443(16) Uani 1 1 d . . . . .
C4H C 0.6968(3) 0.7472(3) 0.9227(2) 0.0448(16) Uani 1 1 d . . . . .
C5H C 0.6692(3) 0.8749(3) 0.9219(2) 0.0430(15) Uani 1 1 d . . . . .
C6H C 0.6697(3) 0.9459(3) 0.9213(2) 0.0439(15) Uani 1 1 d . . . . .
C7H C 0.6441(3) 1.0728(3) 0.9231(2) 0.0400(15) Uani 1 1 d . . . . .
C8H C 0.6985(3) 1.0723(3) 0.9230(2) 0.0414(15) Uani 1 1 d . . . . .
C9H C 0.6521(3) 1.2134(4) 0.9345(2) 0.0545(18) Uani 1 1 d . . . . .
H9HA H 0.631273 1.256236 0.927750 0.065 Uiso 1 1 calc R U . . .
H9HB H 0.674044 1.213876 0.965773 0.065 Uiso 1 1 calc R U . . .
C10H C 0.6918(3) 1.2102(3) 0.9083(2) 0.0531(18) Uani 1 1 d . . . . .
H10O H 0.712231 1.253335 0.911851 0.064 Uiso 1 1 calc R U . . .
H10P H 0.669852 1.205614 0.877124 0.064 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1E C1E 1.785(13) . ?
S1E C3E 1.734(6) . ?
S1E C11E 1.780(11) . ?
S2E C2E 1.769(14) . ?
S2E C4E 1.734(6) . ?
S2E C12E 1.783(11) . ?
S3E C3E 1.750(6) . ?
S3E C5E 1.735(6) . ?
S4E C4E 1.757(6) . ?
S4E C5E 1.724(6) . ?
S5E C6E 1.743(6) . ?
S5E C7E 1.734(6) . ?
S6E C6E 1.732(6) . ?
S6E C8E 1.734(6) . ?
S7E C7E 1.738(6) . ?
S7E C9E 1.777(8) . ?
S8E C8E 1.736(6) . ?
S8E C10E 1.753(7) . ?
C1E H1EA 0.9700 . ?
C1E H1EB 0.9700 . ?
C1E C2E 1.273(16) . ?
C2E H2EA 0.9700 . ?
C2E H2EB 0.9700 . ?
C3E C4E 1.366(8) . ?
C5E C6E 1.375(8) . ?
C7E C8E 1.354(8) . ?
C9E H9EA 0.9700 . ?
C9E H9EB 0.9700 . ?
C9E C10E 1.406(10) . ?
C10E H10A 0.9700 . ?
C10E H10B 0.9700 . ?
C11E H11A 0.9700 . ?
C11E H11B 0.9700 . ?
C11E C12E 1.267(14) . ?
C12E H12A 0.9700 . ?
C12E H12B 0.9700 . ?
S1C C1C 1.792(6) . ?
S1C C3C 1.742(6) . ?
S2C C2C 1.801(7) . ?
S2C C4C 1.737(6) . ?
S3C C3C 1.736(6) . ?
S3C C5C 1.732(6) . ?
S4C C4C 1.747(6) . ?
S4C C5C 1.744(6) . ?
S5C C6C 1.745(6) . ?
S5C C7C 1.762(6) . ?
S6C C6C 1.722(6) . ?
S6C C8C 1.757(6) . ?
S7C C7C 1.746(6) . ?
S7C C9C 1.794(12) . ?
S7C C11C 1.795(12) . ?
S8C C8C 1.741(6) . ?
S8C C10C 1.798(10) . ?
S8C C12C 1.758(12) . ?
C1C H1CA 0.9700 . ?
C1C H1CB 0.9700 . ?
C1C C2C 1.476(9) . ?
C2C H2CA 0.9700 . ?
C2C H2CB 0.9700 . ?
C3C C4C 1.353(8) . ?
C5C C6C 1.378(8) . ?
C7C C8C 1.350(8) . ?
C9C H9CA 0.9700 . ?
C9C H9CB 0.9700 . ?
C9C C10C 1.239(13) . ?
C10C H10C 0.9700 . ?
C10C H10D 0.9700 . ?
C11C H11C 0.9700 . ?
C11C H11D 0.9700 . ?
C11C C12C 1.220(14) . ?
C12C H12C 0.9700 . ?
C12C H12D 0.9700 . ?
Fe01 O1 1.990(5) . ?
Fe01 O2 2.084(5) . ?
Fe01 O5 1.982(5) . ?
Fe01 O6 1.976(5) . ?
Fe01 O9 2.006(5) . ?
Fe01 O10 2.002(5) . ?
O1 C12 1.296(8) . ?
O2 C13 1.262(8) . ?
O3 C11 1.354(9) . ?
O3 C15 1.366(9) . ?
O4 H4 0.8200 . ?
O4 C16 1.406(9) . ?
O5 C17 1.261(8) . ?
O6 C18 1.263(8) . ?
O7 C17 1.228(8) . ?
O8 C18 1.209(8) . ?
O9 C19 1.257(8) . ?
O10 C20 1.265(9) . ?
O11 C19 1.231(8) . ?
O12 C20 1.239(9) . ?
C11 H11 0.9300 . ?
C11 C12 1.317(10) . ?
C12 C13 1.446(9) . ?
C13 C14 1.371(9) . ?
C14 H14 0.9300 . ?
C14 C15 1.396(10) . ?
C15 C16 1.480(11) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.563(9) . ?
C19 C20 1.533(11) . ?
Fe02 O13 1.998(5) . ?
Fe02 O14 2.066(5) . ?
Fe02 O17 2.020(5) . ?
Fe02 O18 2.029(5) . ?
Fe02 O21 1.999(5) . ?
Fe02 O22 1.991(5) . ?
O13 C22 1.320(8) . ?
O14 C23 1.272(8) . ?
O15 C21 1.364(9) . ?
O15 C25 1.371(9) . ?
O16 H16 0.8200 . ?
O16 C26 1.416(9) . ?
O17 C27 1.263(9) . ?
O18 C28 1.260(8) . ?
O19 C27 1.228(9) . ?
O20 C28 1.209(9) . ?
O21 C29 1.257(8) . ?
O22 C30 1.254(8) . ?
O23 C29 1.211(8) . ?
O24 C30 1.211(9) . ?
C21 H21 0.9300 . ?
C21 C22 1.342(10) . ?
C22 C23 1.444(9) . ?
C23 C24 1.370(9) . ?
C24 H24 0.9300 . ?
C24 C25 1.361(10) . ?
C25 C26 1.481(11) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.537(11) . ?
C29 C30 1.589(9) . ?
S1A C1A 1.786(7) . ?
S1A C3A 1.735(6) . ?
S2A C2A 1.809(7) . ?
S2A C4A 1.734(6) . ?
S3A C3A 1.738(6) . ?
S3A C5A 1.744(6) . ?
S4A C4A 1.746(6) . ?
S4A C5A 1.740(6) . ?
S5A C6A 1.728(6) . ?
S5A C7A 1.759(6) . ?
S6A C6A 1.740(6) . ?
S6A C8A 1.742(6) . ?
S7A C7A 1.745(7) . ?
S7A C9A 1.786(7) . ?
S8A C8A 1.746(6) . ?
S8A C10A 1.795(7) . ?
C1A H1AA 0.9700 . ?
C1A H1AB 0.9700 . ?
C1A C2A 1.476(9) . ?
C2A H2AA 0.9700 . ?
C2A H2AB 0.9700 . ?
C3A C4A 1.360(8) . ?
C5A C6A 1.366(9) . ?
C7A C8A 1.357(9) . ?
C9A H9AA 0.9700 . ?
C9A H9AB 0.9700 . ?
C9A C10A 1.499(9) . ?
C10A H10E 0.9700 . ?
C10A H10F 0.9700 . ?
S1B C1B 1.794(6) . ?
S1B C3B 1.732(6) . ?
S2B C2B 1.801(6) . ?
S2B C4B 1.742(6) . ?
S3B C3B 1.741(6) . ?
S3B C5B 1.743(6) . ?
S4B C4B 1.730(6) . ?
S4B C5B 1.735(6) . ?
S5B C6B 1.737(6) . ?
S5B C7B 1.747(6) . ?
S6B C6B 1.732(6) . ?
S6B C8B 1.753(6) . ?
S7B C7B 1.736(6) . ?
S7B C9B 1.794(7) . ?
S8B C8B 1.740(6) . ?
S8B C10B 1.779(7) . ?
C1B H1BA 0.9700 . ?
C1B H1BB 0.9700 . ?
C1B C2B 1.507(8) . ?
C2B H2BA 0.9700 . ?
C2B H2BB 0.9700 . ?
C3B C4B 1.363(8) . ?
C5B C6B 1.366(8) . ?
C7B C8B 1.346(9) . ?
C9B H9BA 0.9700 . ?
C9B H9BB 0.9700 . ?
C9B C10B 1.515(9) . ?
C10B H10G 0.9700 . ?
C10B H10H 0.9700 . ?
S1F C1F 1.796(6) . ?
S1F C3F 1.734(6) . ?
S2F C2F 1.811(6) . ?
S2F C4F 1.739(6) . ?
S3F C3F 1.767(6) . ?
S3F C5F 1.733(6) . ?
S4F C4F 1.744(6) . ?
S4F C5F 1.738(7) . ?
S5F C6F 1.744(6) . ?
S5F C7F 1.750(6) . ?
S6F C6F 1.730(6) . ?
S6F C8F 1.742(6) . ?
S7F C7F 1.738(6) . ?
S7F C9F 1.810(6) . ?
S8F C8F 1.742(6) . ?
S8F C10F 1.791(7) . ?
C1F H1FA 0.9700 . ?
C1F H1FB 0.9700 . ?
C1F C2F 1.497(8) . ?
C2F H2FA 0.9700 . ?
C2F H2FB 0.9700 . ?
C3F C4F 1.348(8) . ?
C5F C6F 1.360(8) . ?
C7F C8F 1.345(8) . ?
C9F H9FA 0.9700 . ?
C9F H9FB 0.9700 . ?
C9F C10F 1.501(8) . ?
C10F H10I 0.9700 . ?
C10F H10J 0.9700 . ?
S1G C1G 1.798(7) . ?
S1G C3G 1.742(6) . ?
S2G C2G 1.814(6) . ?
S2G C4G 1.742(6) . ?
S3G C3G 1.750(6) . ?
S3G C5G 1.732(6) . ?
S4G C4G 1.769(6) . ?
S4G C5G 1.744(6) . ?
S5G C6G 1.739(7) . ?
S5G C7G 1.749(6) . ?
S6G C6G 1.746(6) . ?
S6G C8G 1.764(6) . ?
S7G C7G 1.733(6) . ?
S7G C9G 1.801(6) . ?
S8G C8G 1.758(6) . ?
S8G C10G 1.806(6) . ?
C1G H1GA 0.9700 . ?
C1G H1GB 0.9700 . ?
C1G C2G 1.478(9) . ?
C2G H2GA 0.9700 . ?
C2G H2GB 0.9700 . ?
C3G C4G 1.331(8) . ?
C5G C6G 1.364(9) . ?
C7G C8G 1.333(8) . ?
C9G H9GA 0.9700 . ?
C9G H9GB 0.9700 . ?
C9G C10G 1.512(8) . ?
C10G H10K 0.9700 . ?
C10G H10L 0.9700 . ?
S1D C1D 1.784(6) . ?
S1D C3D 1.736(6) . ?
S2D C2D 1.795(6) . ?
S2D C4D 1.729(6) . ?
S3D C3D 1.747(6) . ?
S3D C5D 1.749(6) . ?
S4D C4D 1.745(6) . ?
S4D C5D 1.723(6) . ?
S5D C6D 1.723(6) . ?
S5D C7D 1.744(6) . ?
S6D C6D 1.734(6) . ?
S6D C8D 1.747(6) . ?
S7D C7D 1.739(6) . ?
S7D C9D 1.791(7) . ?
S8D C8D 1.748(6) . ?
S8D C10D 1.787(6) . ?
C1D H1DA 0.9700 . ?
C1D H1DB 0.9700 . ?
C1D C2D 1.512(8) . ?
C2D H2DA 0.9700 . ?
C2D H2DB 0.9700 . ?
C3D C4D 1.361(8) . ?
C5D C6D 1.380(8) . ?
C7D C8D 1.347(8) . ?
C9D H9DA 0.9700 . ?
C9D H9DB 0.9700 . ?
C9D C10D 1.505(9) . ?
C10D H10M 0.9700 . ?
C10D H10N 0.9700 . ?
S1H C1H 1.794(7) . ?
S1H C3H 1.742(6) . ?
S2H C2H 1.812(7) . ?
S2H C4H 1.741(6) . ?
S3H C3H 1.757(6) . ?
S3H C5H 1.721(7) . ?
S4H C4H 1.757(7) . ?
S4H C5H 1.734(6) . ?
S5H C6H 1.734(6) . ?
S5H C7H 1.732(6) . ?
S6H C6H 1.732(6) . ?
S6H C8H 1.735(6) . ?
S7H C7H 1.742(6) . ?
S7H C9H 1.810(7) . ?
S8H C8H 1.739(6) . ?
S8H C10H 1.786(7) . ?
C1H H1HA 0.9700 . ?
C1H H1HB 0.9700 . ?
C1H C2H 1.500(9) . ?
C2H H2HA 0.9700 . ?
C2H H2HB 0.9700 . ?
C3H C4H 1.345(8) . ?
C5H C6H 1.384(9) . ?
C7H C8H 1.357(8) . ?
C9H H9HA 0.9700 . ?
C9H H9HB 0.9700 . ?
C9H C10H 1.488(8) . ?
C10H H10O 0.9700 . ?
C10H H10P 0.9700 . ?

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
C3E S1E C1E 98.7(7) . . ?
C3E S1E C11E 101.3(6) . . ?
C4E S2E C2E 98.3(10) . . ?
C4E S2E C12E 101.3(7) . . ?
C5E S3E C3E 95.1(3) . . ?
C5E S4E C4E 95.3(3) . . ?
C7E S5E C6E 95.1(3) . . ?
C6E S6E C8E 95.2(3) . . ?
C7E S7E C9E 100.3(4) . . ?
C8E S8E C10E 104.5(4) . . ?
S1E C1E H1EA 104.8 . . ?
S1E C1E H1EB 104.8 . . ?
H1EA C1E H1EB 105.8 . . ?
C2E C1E S1E 129.9(18) . . ?
C2E C1E H1EA 104.8 . . ?
C2E C1E H1EB 104.8 . . ?
S2E C2E H2EA 105.5 . . ?
S2E C2E H2EB 105.5 . . ?
C1E C2E S2E 127.2(19) . . ?
C1E C2E H2EA 105.5 . . ?
C1E C2E H2EB 105.5 . . ?
H2EA C2E H2EB 106.1 . . ?
S1E C3E S3E 115.1(4) . . ?
C4E C3E S1E 128.0(5) . . ?
C4E C3E S3E 116.8(5) . . ?
S2E C4E S4E 115.4(3) . . ?
C3E C4E S2E 128.2(5) . . ?
C3E C4E S4E 116.4(5) . . ?
S4E C5E S3E 116.3(4) . . ?
C6E C5E S3E 121.3(5) . . ?
C6E C5E S4E 122.4(5) . . ?
S6E C6E S5E 115.4(4) . . ?
C5E C6E S5E 122.0(5) . . ?
C5E C6E S6E 122.6(5) . . ?
S5E C7E S7E 115.7(4) . . ?
C8E C7E S5E 116.9(5) . . ?
C8E C7E S7E 127.3(5) . . ?
S6E C8E S8E 114.3(4) . . ?
C7E C8E S6E 117.4(5) . . ?
C7E C8E S8E 128.3(5) . . ?
S7E C9E H9EA 106.8 . . ?
S7E C9E H9EB 106.8 . . ?
H9EA C9E H9EB 106.7 . . ?
C10E C9E S7E 122.1(7) . . ?
C10E C9E H9EA 106.8 . . ?
C10E C9E H9EB 106.8 . . ?
S8E C10E H10A 107.6 . . ?
S8E C10E H10B 107.6 . . ?
C9E C10E S8E 118.9(7) . . ?
C9E C10E H10A 107.6 . . ?
C9E C10E H10B 107.6 . . ?
H10A C10E H10B 107.0 . . ?
S1E C11E H11A 106.2 . . ?
S1E C11E H11B 106.2 . . ?
H11A C11E H11B 106.4 . . ?
C12E C11E S1E 124.7(14) . . ?
C12E C11E H11A 106.2 . . ?
C12E C11E H11B 106.2 . . ?
S2E C12E H12A 105.7 . . ?
S2E C12E H12B 105.7 . . ?
C11E C12E S2E 126.6(14) . . ?
C11E C12E H12A 105.7 . . ?
C11E C12E H12B 105.7 . . ?
H12A C12E H12B 106.1 . . ?
C3C S1C C1C 103.8(3) . . ?
C4C S2C C2C 99.7(3) . . ?
C5C S3C C3C 95.1(3) . . ?
C5C S4C C4C 94.7(3) . . ?
C6C S5C C7C 94.2(3) . . ?
C6C S6C C8C 95.4(3) . . ?
C7C S7C C9C 98.7(6) . . ?
C7C S7C C11C 101.6(6) . . ?
C8C S8C C10C 99.7(6) . . ?
C8C S8C C12C 100.5(7) . . ?
S1C C1C H1CA 108.3 . . ?
S1C C1C H1CB 108.3 . . ?
H1CA C1C H1CB 107.4 . . ?
C2C C1C S1C 115.9(5) . . ?
C2C C1C H1CA 108.3 . . ?
C2C C1C H1CB 108.3 . . ?
S2C C2C H2CA 108.5 . . ?
S2C C2C H2CB 108.5 . . ?
C1C C2C S2C 115.1(5) . . ?
C1C C2C H2CA 108.5 . . ?
C1C C2C H2CB 108.5 . . ?
H2CA C2C H2CB 107.5 . . ?
S3C C3C S1C 114.5(4) . . ?
C4C C3C S1C 128.2(5) . . ?
C4C C3C S3C 117.3(5) . . ?
S2C C4C S4C 115.4(4) . . ?
C3C C4C S2C 127.7(5) . . ?
C3C C4C S4C 116.9(5) . . ?
S3C C5C S4C 115.4(4) . . ?
C6C C5C S3C 123.2(5) . . ?
C6C C5C S4C 121.3(5) . . ?
S6C C6C S5C 116.1(4) . . ?
C5C C6C S5C 122.1(5) . . ?
C5C C6C S6C 121.8(5) . . ?
S7C C7C S5C 115.3(4) . . ?
C8C C7C S5C 117.4(5) . . ?
C8C C7C S7C 127.2(5) . . ?
S8C C8C S6C 114.8(3) . . ?
C7C C8C S6C 116.3(5) . . ?
C7C C8C S8C 128.9(5) . . ?
S7C C9C H9CA 104.6 . . ?
S7C C9C H9CB 104.6 . . ?
H9CA C9C H9CB 105.7 . . ?
C10C C9C S7C 130.6(12) . . ?
C10C C9C H9CA 104.6 . . ?
C10C C9C H9CB 104.6 . . ?
S8C C10C H10C 105.5 . . ?
S8C C10C H10D 105.5 . . ?
C9C C10C S8C 127.3(12) . . ?
C9C C10C H10C 105.5 . . ?
C9C C10C H10D 105.5 . . ?
H10C C10C H10D 106.1 . . ?
S7C C11C H11C 105.6 . . ?
S7C C11C H11D 105.6 . . ?
H11C C11C H11D 106.1 . . ?
C12C C11C S7C 127.0(14) . . ?
C12C C11C H11C 105.6 . . ?
C12C C11C H11D 105.6 . . ?
S8C C12C H12C 104.1 . . ?
S8C C12C H12D 104.1 . . ?
C11C C12C S8C 132.6(15) . . ?
C11C C12C H12C 104.1 . . ?
C11C C12C H12D 104.1 . . ?
H12C C12C H12D 105.5 . . ?
O1 Fe01 O2 79.74(19) . . ?
O1 Fe01 O9 91.2(2) . . ?
O1 Fe01 O10 164.7(2) . . ?
O5 Fe01 O1 98.2(2) . . ?
O5 Fe01 O2 92.78(19) . . ?
O5 Fe01 O9 168.6(2) . . ?
O5 Fe01 O10 92.1(2) . . ?
O6 Fe01 O1 90.8(2) . . ?
O6 Fe01 O2 168.0(2) . . ?
O6 Fe01 O5 81.2(2) . . ?
O6 Fe01 O9 92.2(2) . . ?
O6 Fe01 O10 102.0(2) . . ?
O9 Fe01 O2 95.3(2) . . ?
O10 Fe01 O2 88.5(2) . . ?
O10 Fe01 O9 80.1(2) . . ?
C12 O1 Fe01 113.9(4) . . ?
C13 O2 Fe01 111.9(4) . . ?
C11 O3 C15 118.5(7) . . ?
C16 O4 H4 109.5 . . ?
C17 O5 Fe01 115.6(4) . . ?
C18 O6 Fe01 115.7(4) . . ?
C19 O9 Fe01 115.6(5) . . ?
C20 O10 Fe01 115.1(5) . . ?
O3 C11 H11 117.8 . . ?
C12 C11 O3 124.5(8) . . ?
C12 C11 H11 117.8 . . ?
O1 C12 C11 124.6(7) . . ?
O1 C12 C13 117.0(7) . . ?
C11 C12 C13 118.5(8) . . ?
O2 C13 C12 117.3(7) . . ?
O2 C13 C14 124.7(7) . . ?
C14 C13 C12 118.0(7) . . ?
C13 C14 H14 119.9 . . ?
C13 C14 C15 120.1(7) . . ?
C15 C14 H14 119.9 . . ?
O3 C15 C14 120.4(8) . . ?
O3 C15 C16 110.8(8) . . ?
C14 C15 C16 128.7(8) . . ?
O4 C16 C15 111.6(8) . . ?
O4 C16 H16A 109.3 . . ?
O4 C16 H16B 109.3 . . ?
C15 C16 H16A 109.3 . . ?
C15 C16 H16B 109.3 . . ?
H16A C16 H16B 108.0 . . ?
O5 C17 C18 113.7(6) . . ?
O7 C17 O5 125.4(7) . . ?
O7 C17 C18 120.9(7) . . ?
O6 C18 C17 113.7(6) . . ?
O8 C18 O6 127.4(7) . . ?
O8 C18 C17 118.9(7) . . ?
O9 C19 C20 114.3(7) . . ?
O11 C19 O9 126.2(8) . . ?
O11 C19 C20 119.6(7) . . ?
O10 C20 C19 114.8(7) . . ?
O12 C20 O10 124.9(9) . . ?
O12 C20 C19 120.3(8) . . ?
O13 Fe02 O14 79.3(2) . . ?
O13 Fe02 O17 163.3(2) . . ?
O13 Fe02 O18 89.6(2) . . ?
O13 Fe02 O21 100.5(2) . . ?
O17 Fe02 O14 89.0(2) . . ?
O17 Fe02 O18 79.8(2) . . ?
O18 Fe02 O14 95.8(2) . . ?
O21 Fe02 O14 91.6(2) . . ?
O21 Fe02 O17 91.5(2) . . ?
O21 Fe02 O18 168.4(2) . . ?
O22 Fe02 O13 92.8(2) . . ?
O22 Fe02 O14 168.3(2) . . ?
O22 Fe02 O17 100.5(2) . . ?
O22 Fe02 O18 92.8(2) . . ?
O22 Fe02 O21 81.3(2) . . ?
C22 O13 Fe02 113.2(4) . . ?
C23 O14 Fe02 114.4(4) . . ?
C21 O15 C25 121.0(7) . . ?
C26 O16 H16 109.5 . . ?
C27 O17 Fe02 115.5(5) . . ?
C28 O18 Fe02 115.0(5) . . ?
C29 O21 Fe02 115.6(4) . . ?
C30 O22 Fe02 115.7(5) . . ?
O15 C21 H21 119.4 . . ?
C22 C21 O15 121.2(7) . . ?
C22 C21 H21 119.4 . . ?
O13 C22 C21 123.2(7) . . ?
O13 C22 C23 117.8(7) . . ?
C21 C22 C23 118.9(8) . . ?
O14 C23 C22 114.8(7) . . ?
O14 C23 C24 127.3(7) . . ?
C24 C23 C22 117.9(7) . . ?
C23 C24 H24 119.1 . . ?
C25 C24 C23 121.8(7) . . ?
C25 C24 H24 119.1 . . ?
O15 C25 C26 111.2(7) . . ?
C24 C25 O15 119.0(8) . . ?
C24 C25 C26 129.8(8) . . ?
O16 C26 C25 112.1(8) . . ?
O16 C26 H26A 109.2 . . ?
O16 C26 H26B 109.2 . . ?
C25 C26 H26A 109.2 . . ?
C25 C26 H26B 109.2 . . ?
H26A C26 H26B 107.9 . . ?
O17 C27 C28 114.5(7) . . ?
O19 C27 O17 126.5(8) . . ?
O19 C27 C28 118.9(8) . . ?
O18 C28 C27 115.1(7) . . ?
O20 C28 O18 123.4(8) . . ?
O20 C28 C27 121.5(8) . . ?
O21 C29 C30 113.5(6) . . ?
O23 C29 O21 126.6(7) . . ?
O23 C29 C30 119.9(7) . . ?
O22 C30 C29 113.9(6) . . ?
O24 C30 O22 128.0(7) . . ?
O24 C30 C29 118.0(7) . . ?
C3A S1A C1A 102.2(3) . . ?
C4A S2A C2A 101.6(3) . . ?
C3A S3A C5A 95.6(3) . . ?
C5A S4A C4A 95.6(3) . . ?
C6A S5A C7A 95.4(3) . . ?
C6A S6A C8A 95.2(3) . . ?
C7A S7A C9A 101.0(3) . . ?
C8A S8A C10A 102.5(3) . . ?
S1A C1A H1AA 108.5 . . ?
S1A C1A H1AB 108.5 . . ?
H1AA C1A H1AB 107.5 . . ?
C2A C1A S1A 114.9(5) . . ?
C2A C1A H1AA 108.5 . . ?
C2A C1A H1AB 108.5 . . ?
S2A C2A H2AA 108.4 . . ?
S2A C2A H2AB 108.4 . . ?
C1A C2A S2A 115.6(6) . . ?
C1A C2A H2AA 108.4 . . ?
C1A C2A H2AB 108.4 . . ?
H2AA C2A H2AB 107.4 . . ?
S1A C3A S3A 114.9(4) . . ?
C4A C3A S1A 127.9(5) . . ?
C4A C3A S3A 117.1(5) . . ?
S2A C4A S4A 114.8(3) . . ?
C3A C4A S2A 128.5(5) . . ?
C3A C4A S4A 116.6(5) . . ?
S4A C5A S3A 114.8(4) . . ?
C6A C5A S3A 121.7(5) . . ?
C6A C5A S4A 123.5(5) . . ?
S5A C6A S6A 115.5(4) . . ?
C5A C6A S5A 122.1(5) . . ?
C5A C6A S6A 122.4(5) . . ?
S7A C7A S5A 115.4(4) . . ?
C8A C7A S5A 116.1(5) . . ?
C8A C7A S7A 128.5(5) . . ?
S6A C8A S8A 114.7(4) . . ?
C7A C8A S6A 117.4(5) . . ?
C7A C8A S8A 127.9(5) . . ?
S7A C9A H9AA 108.7 . . ?
S7A C9A H9AB 108.7 . . ?
H9AA C9A H9AB 107.6 . . ?
C10A C9A S7A 114.3(5) . . ?
C10A C9A H9AA 108.7 . . ?
C10A C9A H9AB 108.7 . . ?
S8A C10A H10E 108.1 . . ?
S8A C10A H10F 108.1 . . ?
C9A C10A S8A 116.8(5) . . ?
C9A C10A H10E 108.1 . . ?
C9A C10A H10F 108.1 . . ?
H10E C10A H10F 107.3 . . ?
C3B S1B C1B 102.5(3) . . ?
C4B S2B C2B 102.1(3) . . ?
C5B S3B C3B 96.0(3) . . ?
C4B S4B C5B 95.7(3) . . ?
C6B S5B C7B 95.1(3) . . ?
C6B S6B C8B 95.4(3) . . ?
C7B S7B C9B 102.1(3) . . ?
C8B S8B C10B 101.0(3) . . ?
S1B C1B H1BA 108.5 . . ?
S1B C1B H1BB 108.5 . . ?
H1BA C1B H1BB 107.5 . . ?
C2B C1B S1B 115.2(4) . . ?
C2B C1B H1BA 108.5 . . ?
C2B C1B H1BB 108.5 . . ?
S2B C2B H2BA 108.8 . . ?
S2B C2B H2BB 108.8 . . ?
C1B C2B S2B 113.7(5) . . ?
C1B C2B H2BA 108.8 . . ?
C1B C2B H2BB 108.8 . . ?
H2BA C2B H2BB 107.7 . . ?
S1B C3B S3B 115.4(4) . . ?
C4B C3B S1B 128.7(5) . . ?
C4B C3B S3B 115.8(5) . . ?
S4B C4B S2B 114.7(4) . . ?
C3B C4B S2B 127.5(5) . . ?
C3B C4B S4B 117.8(5) . . ?
S4B C5B S3B 114.7(4) . . ?
C6B C5B S3B 122.1(5) . . ?
C6B C5B S4B 123.2(5) . . ?
S6B C6B S5B 115.5(4) . . ?
C5B C6B S5B 122.9(5) . . ?
C5B C6B S6B 121.6(5) . . ?
S7B C7B S5B 113.9(4) . . ?
C8B C7B S5B 117.4(5) . . ?
C8B C7B S7B 128.7(5) . . ?
S8B C8B S6B 115.2(4) . . ?
C7B C8B S6B 116.6(5) . . ?
C7B C8B S8B 128.2(5) . . ?
S7B C9B H9BA 108.8 . . ?
S7B C9B H9BB 108.8 . . ?
H9BA C9B H9BB 107.7 . . ?
C10B C9B S7B 113.6(5) . . ?
C10B C9B H9BA 108.8 . . ?
C10B C9B H9BB 108.8 . . ?
S8B C10B H10G 108.6 . . ?
S8B C10B H10H 108.6 . . ?
C9B C10B S8B 114.7(5) . . ?
C9B C10B H10G 108.6 . . ?
C9B C10B H10H 108.6 . . ?
H10G C10B H10H 107.6 . . ?
C3F S1F C1F 101.7(3) . . ?
C4F S2F C2F 100.9(3) . . ?
C5F S3F C3F 95.1(3) . . ?
C5F S4F C4F 95.2(3) . . ?
C6F S5F C7F 95.2(3) . . ?
C6F S6F C8F 95.5(3) . . ?
C7F S7F C9F 102.0(3) . . ?
C8F S8F C10F 100.4(3) . . ?
S1F C1F H1FA 108.8 . . ?
S1F C1F H1FB 108.8 . . ?
H1FA C1F H1FB 107.7 . . ?
C2F C1F S1F 113.7(5) . . ?
C2F C1F H1FA 108.8 . . ?
C2F C1F H1FB 108.8 . . ?
S2F C2F H2FA 108.7 . . ?
S2F C2F H2FB 108.7 . . ?
C1F C2F S2F 114.4(4) . . ?
C1F C2F H2FA 108.7 . . ?
C1F C2F H2FB 108.7 . . ?
H2FA C2F H2FB 107.6 . . ?
S1F C3F S3F 114.3(4) . . ?
C4F C3F S1F 129.4(5) . . ?
C4F C3F S3F 116.2(5) . . ?
S2F C4F S4F 114.6(4) . . ?
C3F C4F S2F 127.8(5) . . ?
C3F C4F S4F 117.6(5) . . ?
S3F C5F S4F 115.6(4) . . ?
C6F C5F S3F 123.2(5) . . ?
C6F C5F S4F 121.2(5) . . ?
S6F C6F S5F 115.2(3) . . ?
C5F C6F S5F 122.2(5) . . ?
C5F C6F S6F 122.6(5) . . ?
S7F C7F S5F 113.7(3) . . ?
C8F C7F S5F 116.6(5) . . ?
C8F C7F S7F 129.7(5) . . ?
S6F C8F S8F 114.6(4) . . ?
C7F C8F S6F 117.4(5) . . ?
C7F C8F S8F 128.0(5) . . ?
S7F C9F H9FA 108.7 . . ?
S7F C9F H9FB 108.7 . . ?
H9FA C9F H9FB 107.6 . . ?
C10F C9F S7F 114.3(5) . . ?
C10F C9F H9FA 108.7 . . ?
C10F C9F H9FB 108.7 . . ?
S8F C10F H10I 108.3 . . ?
S8F C10F H10J 108.3 . . ?
C9F C10F S8F 116.0(5) . . ?
C9F C10F H10I 108.3 . . ?
C9F C10F H10J 108.3 . . ?
H10I C10F H10J 107.4 . . ?
C3G S1G C1G 101.2(3) . . ?
C4G S2G C2G 101.0(3) . . ?
C5G S3G C3G 95.2(3) . . ?
C5G S4G C4G 94.9(3) . . ?
C6G S5G C7G 95.8(3) . . ?
C6G S6G C8G 94.6(3) . . ?
C7G S7G C9G 100.7(3) . . ?
C8G S8G C10G 101.5(3) . . ?
S1G C1G H1GA 108.6 . . ?
S1G C1G H1GB 108.6 . . ?
H1GA C1G H1GB 107.6 . . ?
C2G C1G S1G 114.6(5) . . ?
C2G C1G H1GA 108.6 . . ?
C2G C1G H1GB 108.6 . . ?
S2G C2G H2GA 108.4 . . ?
S2G C2G H2GB 108.4 . . ?
C1G C2G S2G 115.6(5) . . ?
C1G C2G H2GA 108.4 . . ?
C1G C2G H2GB 108.4 . . ?
H2GA C2G H2GB 107.4 . . ?
S1G C3G S3G 115.2(4) . . ?
C4G C3G S1G 127.0(5) . . ?
C4G C3G S3G 117.8(5) . . ?
S2G C4G S4G 112.7(3) . . ?
C3G C4G S2G 130.6(5) . . ?
C3G C4G S4G 116.6(5) . . ?
S3G C5G S4G 115.5(4) . . ?
C6G C5G S3G 121.9(5) . . ?
C6G C5G S4G 122.6(5) . . ?
S5G C6G S6G 114.9(4) . . ?
C5G C6G S5G 122.2(5) . . ?
C5G C6G S6G 122.9(5) . . ?
S7G C7G S5G 114.4(4) . . ?
C8G C7G S5G 116.6(5) . . ?
C8G C7G S7G 129.0(5) . . ?
S8G C8G S6G 113.4(4) . . ?
C7G C8G S6G 117.8(5) . . ?
C7G C8G S8G 128.8(5) . . ?
S7G C9G H9GA 108.8 . . ?
S7G C9G H9GB 108.8 . . ?
H9GA C9G H9GB 107.7 . . ?
C10G C9G S7G 113.8(4) . . ?
C10G C9G H9GA 108.8 . . ?
C10G C9G H9GB 108.8 . . ?
S8G C10G H10K 108.6 . . ?
S8G C10G H10L 108.6 . . ?
C9G C10G S8G 114.7(5) . . ?
C9G C10G H10K 108.6 . . ?
C9G C10G H10L 108.6 . . ?
H10K C10G H10L 107.6 . . ?
C3D S1D C1D 101.0(3) . . ?
C4D S2D C2D 102.7(3) . . ?
C5D S3D C3D 95.3(3) . . ?
C5D S4D C4D 95.7(3) . . ?
C6D S5D C7D 94.8(3) . . ?
C6D S6D C8D 94.8(3) . . ?
C7D S7D C9D 102.0(3) . . ?
C8D S8D C10D 101.8(3) . . ?
S1D C1D H1DA 108.6 . . ?
S1D C1D H1DB 108.6 . . ?
H1DA C1D H1DB 107.6 . . ?
C2D C1D S1D 114.7(4) . . ?
C2D C1D H1DA 108.6 . . ?
C2D C1D H1DB 108.6 . . ?
S2D C2D H2DA 108.7 . . ?
S2D C2D H2DB 108.7 . . ?
C1D C2D S2D 114.4(4) . . ?
C1D C2D H2DA 108.7 . . ?
C1D C2D H2DB 108.7 . . ?
H2DA C2D H2DB 107.6 . . ?
S1D C3D S3D 115.9(3) . . ?
C4D C3D S1D 127.5(5) . . ?
C4D C3D S3D 116.6(5) . . ?
S2D C4D S4D 114.0(3) . . ?
C3D C4D S2D 129.1(5) . . ?
C3D C4D S4D 116.9(5) . . ?
S4D C5D S3D 115.4(3) . . ?
C6D C5D S3D 121.0(5) . . ?
C6D C5D S4D 123.6(5) . . ?
S5D C6D S6D 116.2(3) . . ?
C5D C6D S5D 122.5(5) . . ?
C5D C6D S6D 121.3(5) . . ?
S7D C7D S5D 113.8(4) . . ?
C8D C7D S5D 117.4(5) . . ?
C8D C7D S7D 128.8(5) . . ?
S8D C8D S6D 115.2(4) . . ?
C7D C8D S6D 116.7(5) . . ?
C7D C8D S8D 128.0(5) . . ?
S7D C9D H9DA 108.6 . . ?
S7D C9D H9DB 108.6 . . ?
H9DA C9D H9DB 107.6 . . ?
C10D C9D S7D 114.5(5) . . ?
C10D C9D H9DA 108.6 . . ?
C10D C9D H9DB 108.6 . . ?
S8D C10D H10M 108.3 . . ?
S8D C10D H10N 108.3 . . ?
C9D C10D S8D 116.0(5) . . ?
C9D C10D H10M 108.3 . . ?
C9D C10D H10N 108.3 . . ?
H10M C10D H10N 107.4 . . ?
C3H S1H C1H 101.7(3) . . ?
C4H S2H C2H 101.4(3) . . ?
C5H S3H C3H 95.1(3) . . ?
C5H S4H C4H 95.2(3) . . ?
C7H S5H C6H 95.2(3) . . ?
C6H S6H C8H 95.3(3) . . ?
C7H S7H C9H 102.0(3) . . ?
C8H S8H C10H 101.1(3) . . ?
S1H C1H H1HA 108.5 . . ?
S1H C1H H1HB 108.5 . . ?
H1HA C1H H1HB 107.5 . . ?
C2H C1H S1H 114.9(5) . . ?
C2H C1H H1HA 108.5 . . ?
C2H C1H H1HB 108.5 . . ?
S2H C2H H2HA 108.6 . . ?
S2H C2H H2HB 108.6 . . ?
C1H C2H S2H 114.6(5) . . ?
C1H C2H H2HA 108.6 . . ?
C1H C2H H2HB 108.6 . . ?
H2HA C2H H2HB 107.6 . . ?
S1H C3H S3H 115.4(4) . . ?
C4H C3H S1H 127.4(5) . . ?
C4H C3H S3H 117.2(5) . . ?
S2H C4H S4H 113.7(4) . . ?
C3H C4H S2H 129.9(5) . . ?
C3H C4H S4H 116.4(5) . . ?
S3H C5H S4H 116.0(4) . . ?
C6H C5H S3H 122.8(5) . . ?
C6H C5H S4H 121.2(5) . . ?
S6H C6H S5H 115.4(4) . . ?
C5H C6H S5H 122.0(5) . . ?
C5H C6H S6H 122.6(5) . . ?
S5H C7H S7H 114.6(3) . . ?
C8H C7H S5H 117.1(5) . . ?
C8H C7H S7H 128.3(5) . . ?
S6H C8H S8H 114.7(3) . . ?
C7H C8H S6H 116.8(5) . . ?
C7H C8H S8H 128.4(5) . . ?
S7H C9H H9HA 108.6 . . ?
S7H C9H H9HB 108.6 . . ?
H9HA C9H H9HB 107.6 . . ?
C10H C9H S7H 114.8(5) . . ?
C10H C9H H9HA 108.6 . . ?
C10H C9H H9HB 108.6 . . ?
S8H C10H H10O 108.5 . . ?
S8H C10H H10P 108.5 . . ?
C9H C10H S8H 115.0(5) . . ?
C9H C10H H10O 108.5 . . ?
C9H C10H H10P 108.5 . . ?
H10O C10H H10P 107.5 . . ?

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
S1E C1E C2E S2E 14(5) . . . . ?
S1E C3E C4E S2E -1.0(10) . . . . ?
S1E C3E C4E S4E 178.1(4) . . . . ?
S1E C11E C12E S2E 43(3) . . . . ?
S3E C3E C4E S2E -178.5(4) . . . . ?
S3E C3E C4E S4E 0.6(7) . . . . ?
S3E C5E C6E S5E -0.5(9) . . . . ?
S3E C5E C6E S6E 179.5(4) . . . . ?
S4E C5E C6E S5E 177.7(4) . . . . ?
S4E C5E C6E S6E -2.3(9) . . . . ?
S5E C7E C8E S6E 0.6(8) . . . . ?
S5E C7E C8E S8E -179.7(4) . . . . ?
S7E C7E C8E S6E 179.2(4) . . . . ?
S7E C7E C8E S8E -1.1(11) . . . . ?
S7E C9E C10E S8E -54.3(13) . . . . ?
C1E S1E C3E S3E 158.1(17) . . . . ?
C1E S1E C3E C4E -19.4(18) . . . . ?
C2E S2E C4E S4E -154.3(11) . . . . ?
C2E S2E C4E C3E 24.9(13) . . . . ?
C3E S1E C1E C2E 13(4) . . . . ?
C3E S1E C11E C12E -32(2) . . . . ?
C3E S3E C5E S4E -1.9(4) . . . . ?
C3E S3E C5E C6E 176.3(6) . . . . ?
C4E S2E C2E C1E -31(3) . . . . ?
C4E S2E C12E C11E -24(3) . . . . ?
C4E S4E C5E S3E 2.2(4) . . . . ?
C4E S4E C5E C6E -176.1(6) . . . . ?
C5E S3E C3E S1E -177.1(4) . . . . ?
C5E S3E C3E C4E 0.8(6) . . . . ?
C5E S4E C4E S2E 177.6(4) . . . . ?
C5E S4E C4E C3E -1.7(6) . . . . ?
C6E S5E C7E S7E 179.8(4) . . . . ?
C6E S5E C7E C8E -1.4(6) . . . . ?
C6E S6E C8E S8E -179.1(4) . . . . ?
C6E S6E C8E C7E 0.6(6) . . . . ?
C7E S5E C6E S6E 1.8(4) . . . . ?
C7E S5E C6E C5E -178.2(6) . . . . ?
C7E S7E C9E C10E 45.0(10) . . . . ?
C8E S6E C6E S5E -1.6(4) . . . . ?
C8E S6E C6E C5E 178.4(6) . . . . ?
C8E S8E C10E C9E 27.1(10) . . . . ?
C9E S7E C7E S5E 162.2(5) . . . . ?
C9E S7E C7E C8E -16.4(8) . . . . ?
C10E S8E C8E S6E 179.4(5) . . . . ?
C10E S8E C8E C7E -0.3(8) . . . . ?
C11E S1E C3E S3E -171.7(12) . . . . ?
C11E S1E C3E C4E 10.8(13) . . . . ?
C12E S2E C4E S4E -176.1(14) . . . . ?
C12E S2E C4E C3E 3.0(15) . . . . ?
S1C C1C C2C S2C 65.2(7) . . . . ?
S1C C3C C4C S2C -0.8(11) . . . . ?
S1C C3C C4C S4C 176.8(4) . . . . ?
S3C C3C C4C S2C -177.7(4) . . . . ?
S3C C3C C4C S4C 0.0(8) . . . . ?
S3C C5C C6C S5C 3.1(9) . . . . ?
S3C C5C C6C S6C -177.6(4) . . . . ?
S4C C5C C6C S5C -179.5(4) . . . . ?
S4C C5C C6C S6C -0.1(9) . . . . ?
S5C C7C C8C S6C -1.9(8) . . . . ?
S5C C7C C8C S8C 179.8(4) . . . . ?
S7C C7C C8C S6C 178.0(4) . . . . ?
S7C C7C C8C S8C -0.2(10) . . . . ?
S7C C9C C10C S8C -5(3) . . . . ?
S7C C11C C12C S8C 9(4) . . . . ?
C1C S1C C3C S3C 178.6(4) . . . . ?
C1C S1C C3C C4C 1.7(8) . . . . ?
C2C S2C C4C S4C -154.5(4) . . . . ?
C2C S2C C4C C3C 23.2(7) . . . . ?
C3C S1C C1C C2C -33.9(7) . . . . ?
C3C S3C C5C S4C 8.2(4) . . . . ?
C3C S3C C5C C6C -174.2(6) . . . . ?
C4C S2C C2C C1C -54.9(6) . . . . ?
C4C S4C C5C S3C -8.2(4) . . . . ?
C4C S4C C5C C6C 174.2(6) . . . . ?
C5C S3C C3C S1C 177.8(4) . . . . ?
C5C S3C C3C C4C -4.9(6) . . . . ?
C5C S4C C4C S2C -177.1(4) . . . . ?
C5C S4C C4C C3C 4.9(6) . . . . ?
C6C S5C C7C S7C -174.3(4) . . . . ?
C6C S5C C7C C8C 5.6(6) . . . . ?
C6C S6C C8C S8C 175.6(4) . . . . ?
C6C S6C C8C C7C -2.9(6) . . . . ?
C7C S5C C6C S6C -7.6(4) . . . . ?
C7C S5C C6C C5C 171.8(6) . . . . ?
C7C S7C C9C C10C 24(3) . . . . ?
C7C S7C C11C C12C -16(3) . . . . ?
C8C S6C C6C S5C 6.8(5) . . . . ?
C8C S6C C6C C5C -172.5(6) . . . . ?
C8C S8C C10C C9C -18(2) . . . . ?
C8C S8C C12C C11C 4(3) . . . . ?
C9C S7C C7C S5C 159.2(12) . . . . ?
C9C S7C C7C C8C -20.8(14) . . . . ?
C10C S8C C8C S6C -158.1(10) . . . . ?
C10C S8C C8C C7C 20.1(12) . . . . ?
C11C S7C C7C S5C -168.7(13) . . . . ?
C11C S7C C7C C8C 11.3(14) . . . . ?
C12C S8C C8C S6C 173.4(14) . . . . ?
C12C S8C C8C C7C -8.4(15) . . . . ?
Fe01 O1 C12 C11 -177.1(7) . . . . ?
Fe01 O1 C12 C13 3.7(8) . . . . ?
Fe01 O2 C13 C12 -3.6(8) . . . . ?
Fe01 O2 C13 C14 177.1(6) . . . . ?
Fe01 O5 C17 O7 179.1(6) . . . . ?
Fe01 O5 C17 C18 -1.6(8) . . . . ?
Fe01 O6 C18 O8 -177.2(7) . . . . ?
Fe01 O6 C18 C17 2.3(8) . . . . ?
Fe01 O9 C19 O11 178.5(7) . . . . ?
Fe01 O9 C19 C20 -2.3(8) . . . . ?
Fe01 O10 C20 O12 -174.9(7) . . . . ?
Fe01 O10 C20 C19 3.1(9) . . . . ?
O1 C12 C13 O2 0.1(10) . . . . ?
O1 C12 C13 C14 179.4(6) . . . . ?
O2 C13 C14 C15 179.8(7) . . . . ?
O3 C11 C12 O1 -179.9(7) . . . . ?
O3 C11 C12 C13 -0.7(13) . . . . ?
O3 C15 C16 O4 -169.5(7) . . . . ?
O5 C17 C18 O6 -0.5(9) . . . . ?
O5 C17 C18 O8 179.0(7) . . . . ?
O7 C17 C18 O6 178.8(7) . . . . ?
O7 C17 C18 O8 -1.6(11) . . . . ?
O9 C19 C20 O10 -0.5(10) . . . . ?
O9 C19 C20 O12 177.5(8) . . . . ?
O11 C19 C20 O10 178.7(7) . . . . ?
O11 C19 C20 O12 -3.2(12) . . . . ?
C11 O3 C15 C14 0.3(12) . . . . ?
C11 O3 C15 C16 -177.7(7) . . . . ?
C11 C12 C13 O2 -179.2(7) . . . . ?
C11 C12 C13 C14 0.1(11) . . . . ?
C12 C13 C14 C15 0.6(11) . . . . ?
C13 C14 C15 O3 -0.8(12) . . . . ?
C13 C14 C15 C16 176.8(8) . . . . ?
C14 C15 C16 O4 12.7(13) . . . . ?
C15 O3 C11 C12 0.5(13) . . . . ?
Fe02 O13 C22 C21 174.8(6) . . . . ?
Fe02 O13 C22 C23 -4.8(8) . . . . ?
Fe02 O14 C23 C22 5.4(8) . . . . ?
Fe02 O14 C23 C24 -175.1(6) . . . . ?
Fe02 O17 C27 O19 174.3(8) . . . . ?
Fe02 O17 C27 C28 -2.6(9) . . . . ?
Fe02 O18 C28 O20 179.0(7) . . . . ?
Fe02 O18 C28 C27 0.0(9) . . . . ?
Fe02 O21 C29 O23 -177.7(6) . . . . ?
Fe02 O21 C29 C30 0.2(8) . . . . ?
Fe02 O22 C30 O24 -177.4(7) . . . . ?
Fe02 O22 C30 C29 0.9(8) . . . . ?
O13 C22 C23 O14 -0.5(10) . . . . ?
O13 C22 C23 C24 180.0(6) . . . . ?
O14 C23 C24 C25 178.9(7) . . . . ?
O15 C21 C22 O13 -179.0(7) . . . . ?
O15 C21 C22 C23 0.6(12) . . . . ?
O15 C25 C26 O16 170.5(7) . . . . ?
O17 C27 C28 O18 1.8(11) . . . . ?
O17 C27 C28 O20 -177.3(8) . . . . ?
O19 C27 C28 O18 -175.5(8) . . . . ?
O19 C27 C28 O20 5.5(13) . . . . ?
O21 C29 C30 O22 -0.7(9) . . . . ?
O21 C29 C30 O24 177.8(8) . . . . ?
O23 C29 C30 O22 177.3(7) . . . . ?
O23 C29 C30 O24 -4.2(11) . . . . ?
C21 O15 C25 C24 -0.9(12) . . . . ?
C21 O15 C25 C26 178.9(7) . . . . ?
C21 C22 C23 O14 179.9(7) . . . . ?
C21 C22 C23 C24 0.4(11) . . . . ?
C22 C23 C24 C25 -1.6(11) . . . . ?
C23 C24 C25 O15 1.9(12) . . . . ?
C23 C24 C25 C26 -177.8(8) . . . . ?
C24 C25 C26 O16 -9.7(14) . . . . ?
C25 O15 C21 C22 -0.4(13) . . . . ?
S1A C1A C2A S2A 67.2(8) . . . . ?
S1A C3A C4A S2A 0.9(10) . . . . ?
S1A C3A C4A S4A -177.7(4) . . . . ?
S3A C3A C4A S2A 179.2(4) . . . . ?
S3A C3A C4A S4A 0.5(7) . . . . ?
S3A C5A C6A S5A -0.9(9) . . . . ?
S3A C5A C6A S6A 177.4(3) . . . . ?
S4A C5A C6A S5A -179.6(4) . . . . ?
S4A C5A C6A S6A -1.2(9) . . . . ?
S5A C7A C8A S6A -2.1(8) . . . . ?
S5A C7A C8A S8A -179.1(4) . . . . ?
S7A C7A C8A S6A 179.7(4) . . . . ?
S7A C7A C8A S8A 2.7(11) . . . . ?
S7A C9A C10A S8A -66.1(8) . . . . ?
C1A S1A C3A S3A -165.2(4) . . . . ?
C1A S1A C3A C4A 13.2(7) . . . . ?
C2A S2A C4A S4A -170.8(4) . . . . ?
C2A S2A C4A C3A 10.6(7) . . . . ?
C3A S1A C1A C2A -46.6(7) . . . . ?
C3A S3A C5A S4A -4.4(4) . . . . ?
C3A S3A C5A C6A 176.9(6) . . . . ?
C4A S2A C2A C1A -44.4(7) . . . . ?
C4A S4A C5A S3A 4.6(4) . . . . ?
C4A S4A C5A C6A -176.7(6) . . . . ?
C5A S3A C3A S1A -179.2(4) . . . . ?
C5A S3A C3A C4A 2.3(6) . . . . ?
C5A S4A C4A S2A 178.1(4) . . . . ?
C5A S4A C4A C3A -3.1(6) . . . . ?
C6A S5A C7A S7A 176.1(4) . . . . ?
C6A S5A C7A C8A -2.3(6) . . . . ?
C6A S6A C8A S8A -177.3(4) . . . . ?
C6A S6A C8A C7A 5.3(6) . . . . ?
C7A S5A C6A S6A 5.9(4) . . . . ?
C7A S5A C6A C5A -175.7(6) . . . . ?
C7A S7A C9A C10A 50.7(7) . . . . ?
C8A S6A C6A S5A -6.7(4) . . . . ?
C8A S6A C6A C5A 174.8(6) . . . . ?
C8A S8A C10A C9A 39.5(7) . . . . ?
C9A S7A C7A S5A 161.3(4) . . . . ?
C9A S7A C7A C8A -20.5(8) . . . . ?
C10A S8A C8A S6A 175.2(4) . . . . ?
C10A S8A C8A C7A -7.7(8) . . . . ?
S1B C1B C2B S2B 67.8(6) . . . . ?
S1B C3B C4B S2B 0.8(11) . . . . ?
S1B C3B C4B S4B -179.7(4) . . . . ?
S3B C3B C4B S2B -178.8(4) . . . . ?
S3B C3B C4B S4B 0.7(8) . . . . ?
S3B C5B C6B S5B 0.1(9) . . . . ?
S3B C5B C6B S6B -179.7(4) . . . . ?
S4B C5B C6B S5B 178.7(4) . . . . ?
S4B C5B C6B S6B -1.1(9) . . . . ?
S5B C7B C8B S6B -1.1(8) . . . . ?
S5B C7B C8B S8B 179.2(4) . . . . ?
S7B C7B C8B S6B 179.4(4) . . . . ?
S7B C7B C8B S8B -0.3(11) . . . . ?
S7B C9B C10B S8B -69.4(6) . . . . ?
C1B S1B C3B S3B -170.8(4) . . . . ?
C1B S1B C3B C4B 9.6(8) . . . . ?
C2B S2B C4B S4B -164.4(4) . . . . ?
C2B S2B C4B C3B 15.1(7) . . . . ?
C3B S1B C1B C2B -43.8(6) . . . . ?
C3B S3B C5B S4B 1.7(4) . . . . ?
C3B S3B C5B C6B -179.6(6) . . . . ?
C4B S2B C2B C1B -48.3(5) . . . . ?
C4B S4B C5B S3B -1.4(4) . . . . ?
C4B S4B C5B C6B 179.9(6) . . . . ?
C5B S3B C3B S1B 178.9(4) . . . . ?
C5B S3B C3B C4B -1.4(6) . . . . ?
C5B S4B C4B S2B 180.0(4) . . . . ?
C5B S4B C4B C3B 0.4(6) . . . . ?
C6B S5B C7B S7B -179.3(4) . . . . ?
C6B S5B C7B C8B 1.2(6) . . . . ?
C6B S6B C8B S8B -179.8(4) . . . . ?
C6B S6B C8B C7B 0.4(6) . . . . ?
C7B S5B C6B S6B -0.9(4) . . . . ?
C7B S5B C6B C5B 179.3(6) . . . . ?
C7B S7B C9B C10B 44.3(6) . . . . ?
C8B S6B C6B S5B 0.4(4) . . . . ?
C8B S6B C6B C5B -179.7(6) . . . . ?
C8B S8B C10B C9B 49.5(6) . . . . ?
C9B S7B C7B S5B 169.7(4) . . . . ?
C9B S7B C7B C8B -10.8(8) . . . . ?
C10B S8B C8B S6B 165.0(4) . . . . ?
C10B S8B C8B C7B -15.2(8) . . . . ?
S1F C1F C2F S2F -69.9(6) . . . . ?
S1F C3F C4F S2F -1.8(10) . . . . ?
S1F C3F C4F S4F 179.9(4) . . . . ?
S3F C3F C4F S2F 175.2(4) . . . . ?
S3F C3F C4F S4F -3.1(7) . . . . ?
S3F C5F C6F S5F 0.0(9) . . . . ?
S3F C5F C6F S6F 178.5(4) . . . . ?
S4F C5F C6F S5F -177.6(4) . . . . ?
S4F C5F C6F S6F 1.0(9) . . . . ?
S5F C7F C8F S6F 3.2(7) . . . . ?
S5F C7F C8F S8F -179.3(4) . . . . ?
S7F C7F C8F S6F 179.9(4) . . . . ?
S7F C7F C8F S8F -2.6(10) . . . . ?
S7F C9F C10F S8F 67.2(6) . . . . ?
C1F S1F C3F S3F 172.3(4) . . . . ?
C1F S1F C3F C4F -10.7(7) . . . . ?
C2F S2F C4F S4F 165.1(4) . . . . ?
C2F S2F C4F C3F -13.2(7) . . . . ?
C3F S1F C1F C2F 45.7(5) . . . . ?
C3F S3F C5F S4F -4.8(4) . . . . ?
C3F S3F C5F C6F 177.5(6) . . . . ?
C4F S2F C2F C1F 48.6(6) . . . . ?
C4F S4F C5F S3F 3.5(4) . . . . ?
C4F S4F C5F C6F -178.8(6) . . . . ?
C5F S3F C3F S1F -177.9(4) . . . . ?
C5F S3F C3F C4F 4.7(6) . . . . ?
C5F S4F C4F S2F -178.7(4) . . . . ?
C5F S4F C4F C3F -0.2(6) . . . . ?
C6F S5F C7F S7F 179.7(4) . . . . ?
C6F S5F C7F C8F -3.0(6) . . . . ?
C6F S6F C8F S8F -179.4(4) . . . . ?
C6F S6F C8F C7F -1.5(6) . . . . ?
C7F S5F C6F S6F 1.9(4) . . . . ?
C7F S5F C6F C5F -179.4(6) . . . . ?
C7F S7F C9F C10F -41.4(6) . . . . ?
C8F S6F C6F S5F -0.6(4) . . . . ?
C8F S6F C6F C5F -179.3(6) . . . . ?
C8F S8F C10F C9F -50.3(6) . . . . ?
C9F S7F C7F S5F -172.9(3) . . . . ?
C9F S7F C7F C8F 10.4(7) . . . . ?
C10F S8F C8F S6F -164.4(4) . . . . ?
C10F S8F C8F C7F 18.0(7) . . . . ?
S1G C1G C2G S2G -67.4(7) . . . . ?
S1G C3G C4G S2G 0.5(11) . . . . ?
S1G C3G C4G S4G 177.0(4) . . . . ?
S3G C3G C4G S2G -179.4(4) . . . . ?
S3G C3G C4G S4G -2.8(8) . . . . ?
S3G C5G C6G S5G -0.9(8) . . . . ?
S3G C5G C6G S6G -178.7(4) . . . . ?
S4G C5G C6G S5G 178.3(4) . . . . ?
S4G C5G C6G S6G 0.5(9) . . . . ?
S5G C7G C8G S6G 2.6(8) . . . . ?
S5G C7G C8G S8G 179.9(4) . . . . ?
S7G C7G C8G S6G -177.0(4) . . . . ?
S7G C7G C8G S8G 0.3(11) . . . . ?
S7G C9G C10G S8G 68.9(6) . . . . ?
C1G S1G C3G S3G 162.3(4) . . . . ?
C1G S1G C3G C4G -17.5(7) . . . . ?
C2G S2G C4G S4G 175.4(4) . . . . ?
C2G S2G C4G C3G -8.0(8) . . . . ?
C3G S1G C1G C2G 50.4(6) . . . . ?
C3G S3G C5G S4G 0.7(4) . . . . ?
C3G S3G C5G C6G -180.0(6) . . . . ?
C4G S2G C2G C1G 41.2(6) . . . . ?
C4G S4G C5G S3G -1.9(4) . . . . ?
C4G S4G C5G C6G 178.8(6) . . . . ?
C5G S3G C3G S1G -178.5(4) . . . . ?
C5G S3G C3G C4G 1.3(6) . . . . ?
C5G S4G C4G S2G 179.9(4) . . . . ?
C5G S4G C4G C3G 2.8(6) . . . . ?
C6G S5G C7G S7G -178.9(4) . . . . ?
C6G S5G C7G C8G 1.4(6) . . . . ?
C6G S6G C8G S8G 177.2(4) . . . . ?
C6G S6G C8G C7G -5.1(6) . . . . ?
C7G S5G C6G S6G -4.9(4) . . . . ?
C7G S5G C6G C5G 177.1(6) . . . . ?
C7G S7G C9G C10G -50.7(6) . . . . ?
C8G S6G C6G S5G 5.9(4) . . . . ?
C8G S6G C6G C5G -176.1(6) . . . . ?
C8G S8G C10G C9G -42.6(6) . . . . ?
C9G S7G C7G S5G -162.4(4) . . . . ?
C9G S7G C7G C8G 17.2(8) . . . . ?
C10G S8G C8G S6G -174.1(4) . . . . ?
C10G S8G C8G C7G 8.5(7) . . . . ?
S1D C1D C2D S2D 67.9(6) . . . . ?
S1D C3D C4D S2D 1.9(10) . . . . ?
S1D C3D C4D S4D -177.3(4) . . . . ?
S3D C3D C4D S2D -179.1(4) . . . . ?
S3D C3D C4D S4D 1.7(7) . . . . ?
S3D C5D C6D S5D -0.6(9) . . . . ?
S3D C5D C6D S6D 178.1(3) . . . . ?
S4D C5D C6D S5D 178.3(4) . . . . ?
S4D C5D C6D S6D -3.0(9) . . . . ?
S5D C7D C8D S6D -1.5(8) . . . . ?
S5D C7D C8D S8D -179.8(4) . . . . ?
S7D C7D C8D S6D -179.6(4) . . . . ?
S7D C7D C8D S8D 2.1(10) . . . . ?
S7D C9D C10D S8D -66.6(6) . . . . ?
C1D S1D C3D S3D -162.1(4) . . . . ?
C1D S1D C3D C4D 16.9(7) . . . . ?
C2D S2D C4D S4D -174.4(4) . . . . ?
C2D S2D C4D C3D 6.5(7) . . . . ?
C3D S1D C1D C2D -51.1(5) . . . . ?
C3D S3D C5D S4D -1.5(4) . . . . ?
C3D S3D C5D C6D 177.5(6) . . . . ?
C4D S2D C2D C1D -40.4(6) . . . . ?
C4D S4D C5D S3D 2.2(4) . . . . ?
C4D S4D C5D C6D -176.7(6) . . . . ?
C5D S3D C3D S1D 179.0(4) . . . . ?
C5D S3D C3D C4D -0.1(6) . . . . ?
C5D S4D C4D S2D 178.4(4) . . . . ?
C5D S4D C4D C3D -2.4(6) . . . . ?
C6D S5D C7D S7D 178.9(4) . . . . ?
C6D S5D C7D C8D 0.5(6) . . . . ?
C6D S6D C8D S8D -179.9(4) . . . . ?
C6D S6D C8D C7D 1.6(6) . . . . ?
C7D S5D C6D S6D 0.6(4) . . . . ?
C7D S5D C6D C5D 179.4(6) . . . . ?
C7D S7D C9D C10D 45.8(6) . . . . ?
C8D S6D C6D S5D -1.2(4) . . . . ?
C8D S6D C6D C5D 180.0(6) . . . . ?
C8D S8D C10D C9D 45.1(6) . . . . ?
C9D S7D C7D S5D 167.1(4) . . . . ?
C9D S7D C7D C8D -14.8(7) . . . . ?
C10D S8D C8D S6D 168.6(4) . . . . ?
C10D S8D C8D C7D -13.1(7) . . . . ?
S1H C1H C2H S2H 67.9(7) . . . . ?
S1H C3H C4H S2H 1.0(11) . . . . ?
S1H C3H C4H S4H -179.7(4) . . . . ?
S3H C3H C4H S2H -179.1(4) . . . . ?
S3H C3H C4H S4H 0.2(8) . . . . ?
S3H C5H C6H S5H 1.9(9) . . . . ?
S3H C5H C6H S6H -177.7(4) . . . . ?
S4H C5H C6H S5H -179.7(4) . . . . ?
S4H C5H C6H S6H 0.7(9) . . . . ?
S5H C7H C8H S6H 1.4(8) . . . . ?
S5H C7H C8H S8H 178.2(4) . . . . ?
S7H C7H C8H S6H -178.1(4) . . . . ?
S7H C7H C8H S8H -1.3(10) . . . . ?
S7H C9H C10H S8H -68.4(7) . . . . ?
C1H S1H C3H S3H -165.7(4) . . . . ?
C1H S1H C3H C4H 14.2(8) . . . . ?
C2H S2H C4H S4H -169.4(4) . . . . ?
C2H S2H C4H C3H 10.0(8) . . . . ?
C3H S1H C1H C2H -48.2(6) . . . . ?
C3H S3H C5H S4H 1.6(4) . . . . ?
C3H S3H C5H C6H -180.0(6) . . . . ?
C4H S2H C2H C1H -43.6(6) . . . . ?
C4H S4H C5H S3H -1.5(4) . . . . ?
C4H S4H C5H C6H -180.0(6) . . . . ?
C5H S3H C3H S1H 178.8(4) . . . . ?
C5H S3H C3H C4H -1.1(6) . . . . ?
C5H S4H C4H S2H -179.8(4) . . . . ?
C5H S4H C4H C3H 0.8(6) . . . . ?
C6H S5H C7H S7H -179.5(4) . . . . ?
C6H S5H C7H C8H 0.9(6) . . . . ?
C6H S6H C8H S8H 179.8(4) . . . . ?
C6H S6H C8H C7H -3.0(6) . . . . ?
C7H S5H C6H S6H -2.9(4) . . . . ?
C7H S5H C6H C5H 177.4(6) . . . . ?
C7H S7H C9H C10H 42.9(6) . . . . ?
C8H S6H C6H S5H 3.5(4) . . . . ?
C8H S6H C6H C5H -176.8(6) . . . . ?
C8H S8H C10H C9H 49.3(6) . . . . ?
C9H S7H C7H S5H 171.6(4) . . . . ?
C9H S7H C7H C8H -8.8(7) . . . . ?
C10H S8H C8H S6H 162.0(4) . . . . ?
C10H S8H C8H C7H -14.9(7) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 216 electrons were
found in a volume of 1076Å^3 in 1 void per unit cell.
This is consistent with the presence of 
8[C2H6O] per Unit Cell 
which account for 208 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.417 0.500 0.000 537.5 107.8 '4 C2H6O'
2 -0.670 0.500 0.500 537.5 107.8 '4 C2H6O'

_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
;
