# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_KFe3SCH3
_database_code_depnum_ccdc_archive 'CCDC 1944881'
loop_
_audit_author_name
_audit_author_address
'Vincent Lynch'
;University of Texas
United States of America
;
_audit_update_record             
;
2019-11-25 deposited with the CCDC.	2019-11-26 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT029_KFe3SCH3            
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.853 Why?  
RESPONSE: 'This crystal and many others of the same compound did not scatter out to high angles. A more precise structure was attempted many times, however this structure is useful mostly in identification of the compound in question, and is not presented for details on bond metrics etc.'
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H43 Fe3 K O19 S'
_chemical_formula_weight         1042.43

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'
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'
K K 0.3868 1.0657 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.248(2)
_cell_length_b                   14.1411(17)
_cell_length_c                   14.322(3)
_cell_angle_alpha                114.370(16)
_cell_angle_beta                 110.071(18)
_cell_angle_gamma                94.339(15)
_cell_volume                     2220.4(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2171
_cell_measurement_theta_min      3.5350
_cell_measurement_theta_max      75.3050

_exptl_crystal_description       Red
_exptl_crystal_colour            Needle
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_F_000             1072
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    9.691
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Agilent SuperNova with an Atlas S2 CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8651
_diffrn_reflns_av_unetI/netI     0.1206
_diffrn_reflns_av_R_equivalents  0.0856
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.548
_diffrn_reflns_theta_max         58.926
_diffrn_reflns_theta_full        58.926
_diffrn_measured_fraction_theta_max 0.853
_diffrn_measured_fraction_theta_full 0.853
_diffrn_reflns_Laue_measured_fraction_max 0.853
_diffrn_reflns_Laue_measured_fraction_full 0.853
_diffrn_reflns_point_group_measured_fraction_max 0.853
_diffrn_reflns_point_group_measured_fraction_full 0.853
_reflns_number_total             5445
_reflns_number_gt                3192
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'ShelXT n/a (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1212P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5445
_refine_ls_number_parameters     569
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1272
_refine_ls_R_factor_gt           0.0881
_refine_ls_wR_factor_ref         0.2572
_refine_ls_wR_factor_gt          0.2157
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_restrained_S_all      0.999
_refine_ls_shift/su_max          0.029
_refine_ls_shift/su_mean         0.001

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
C1 C 1.089(2) 0.829(2) 0.4770(17) 0.280(19) Uani 1 1 d . . . A 1
H H 1.057971 0.888235 0.512253 0.420 Uiso 1 1 calc R U . A 1
H01X H 1.166546 0.843175 0.526642 0.420 Uiso 1 1 calc R U . A 1
H01Y H 1.046134 0.761829 0.463965 0.420 Uiso 1 1 calc R U . A 1
C2 C 0.8638(9) 0.8711(8) 0.2880(11) 0.079(4) Uani 1 1 d . . . A 1
C3 C 1.0365(13) 1.0380(10) 0.3583(17) 0.143(8) Uani 1 1 d . . . A 1
C4 C 0.9337(15) 0.9046(13) 0.1454(16) 0.119(6) Uani 1 1 d . . . A 1
C5 C 0.8708(10) 0.6401(10) 0.1266(13) 0.092(4) Uani 1 1 d . . . A 1
C6 C 1.0801(12) 0.6024(10) 0.1705(12) 0.109(5) Uani 1 1 d . . . A 1
C7 C 1.0021(10) 0.7056(10) 0.0472(13) 0.085(4) Uani 1 1 d . . . A 1
C8 C 1.2832(11) 0.8000(12) 0.2867(15) 0.113(5) Uani 1 1 d . . . A 1
C9 C 1.2758(11) 1.0035(11) 0.4052(12) 0.085(4) Uani 1 1 d . . . A 1
C10 C 1.1708(10) 0.8971(9) 0.1783(10) 0.071(3) Uani 1 1 d . . . A 1
C11 C 0.3738(7) 0.9119(7) 0.7905(10) 0.062(3) Uani 1 1 d . . . B 1
C12 C 0.3448(9) 0.9615(8) 0.7258(10) 0.073(3) Uani 1 1 d . . . B 1
H011 H 0.268872 0.957788 0.688223 0.087 Uiso 1 1 calc R U . B 1
C13 C 0.4268(11) 1.0179(8) 0.7144(11) 0.080(4) Uani 1 1 d . . . B 1
H019 H 0.405978 1.052874 0.669199 0.096 Uiso 1 1 calc R U . B 1
C14 C 0.5361(10) 1.0239(7) 0.7669(10) 0.074(3) Uani 1 1 d . . . B 1
H00Q H 0.591328 1.062455 0.758473 0.088 Uiso 1 1 calc R U . B 1
C15 C 0.5650(8) 0.9738(7) 0.8315(9) 0.061(3) Uani 1 1 d . . . B 1
H00S H 0.641283 0.978632 0.869294 0.074 Uiso 1 1 calc R U . B 1
C16 C 0.4841(7) 0.9149(6) 0.8438(8) 0.051(2) Uani 1 1 d . . . B 1
C17 C 0.6143(7) 0.8586(8) 0.9595(9) 0.064(3) Uani 1 1 d . . . B 1
H00A H 0.662196 0.932335 1.011626 0.077 Uiso 1 1 calc R U . B 1
H00B H 0.644872 0.821682 0.903857 0.077 Uiso 1 1 calc R U . B 1
C18 C 0.6074(8) 0.7976(8) 1.0231(10) 0.076(3) Uani 1 1 d . . . B 1
H00C H 0.682835 0.795159 1.066228 0.091 Uiso 1 1 calc R U . B 1
H00D H 0.574972 0.834417 1.076923 0.091 Uiso 1 1 calc R U . B 1
C19 C 0.5052(9) 0.6377(9) 0.9991(11) 0.082(4) Uani 1 1 d . . . B 1
H01M H 0.565930 0.658755 1.073249 0.098 Uiso 1 1 calc R U . B 1
H01N H 0.490395 0.559279 0.952584 0.098 Uiso 1 1 calc R U . B 1
C20 C 0.4012(9) 0.6634(8) 1.0156(11) 0.075(3) Uani 1 1 d . . . B 1
H01C H 0.382217 0.627244 1.055903 0.090 Uiso 1 1 calc R U . B 1
H01D H 0.415111 0.741756 1.061957 0.090 Uiso 1 1 calc R U . B 1
C21 C 0.2143(8) 0.6499(8) 0.9231(9) 0.066(3) Uani 1 1 d . . . B 1
H00E H 0.226497 0.727311 0.972364 0.080 Uiso 1 1 calc R U . B 1
H00F H 0.190544 0.608780 0.956907 0.080 Uiso 1 1 calc R U . B 1
C22 C 0.1262(8) 0.6156(9) 0.8053(10) 0.075(3) Uani 1 1 d . . . B 1
H00G H 0.117932 0.538764 0.757189 0.090 Uiso 1 1 calc R U . B 1
H00H H 0.054192 0.623026 0.810042 0.090 Uiso 1 1 calc R U . B 1
C23 C 0.1285(8) 0.7777(8) 0.7958(10) 0.073(3) Uani 1 1 d . . . B 1
H01A H 0.159933 0.813746 0.879009 0.087 Uiso 1 1 calc R U . B 1
H01B H 0.047626 0.771953 0.766595 0.087 Uiso 1 1 calc R U . B 1
C24 C 0.1860(8) 0.8403(8) 0.7538(10) 0.076(3) Uani 1 1 d . . . B 1
H01I H 0.161311 0.799511 0.671311 0.091 Uiso 1 1 calc R U . B 1
H01J H 0.168515 0.910910 0.772529 0.091 Uiso 1 1 calc R U . B 1
C25 C 0.5712(7) 0.6830(7) 0.6501(9) 0.056(3) Uani 1 1 d . . . B 1
C26 C 0.6411(8) 0.7701(7) 0.6602(9) 0.062(3) Uani 1 1 d . . . B 1
H00O H 0.611809 0.810660 0.623266 0.075 Uiso 1 1 calc R U . B 1
C27 C 0.7554(8) 0.7953(8) 0.7263(10) 0.072(3) Uani 1 1 d . . . B 1
H00Y H 0.804327 0.853110 0.733568 0.086 Uiso 1 1 calc R U . B 1
C28 C 0.7955(8) 0.7396(9) 0.7784(10) 0.072(3) Uani 1 1 d . . . B 1
H013 H 0.872962 0.760019 0.824092 0.087 Uiso 1 1 calc R U . B 1
C29 C 0.7295(8) 0.6519(8) 0.7697(9) 0.068(3) Uani 1 1 d . . . B 1
H00V H 0.760586 0.611965 0.806795 0.082 Uiso 1 1 calc R U . B 1
C30 C 0.6126(8) 0.6250(7) 0.7022(9) 0.060(3) Uani 1 1 d . . . B 1
C31 C 0.5709(10) 0.4812(9) 0.7432(12) 0.088(4) Uani 1 1 d . . . B 1
H01K H 0.596561 0.526566 0.825315 0.105 Uiso 1 1 calc R U . B 1
H01L H 0.631608 0.450228 0.728191 0.105 Uiso 1 1 calc R U . B 1
C32 C 0.4689(11) 0.3947(9) 0.6976(13) 0.099(5) Uani 1 1 d . . . B 1
H01Q H 0.438705 0.355848 0.614462 0.119 Uiso 1 1 calc R U . B 1
H01Z H 0.487280 0.342595 0.726383 0.119 Uiso 1 1 calc R U . B 1
C33 C 0.2781(15) 0.3729(10) 0.6709(17) 0.128(7) Uani 1 1 d . . . B 1
H01O H 0.234503 0.400469 0.715704 0.154 Uiso 1 1 calc R U . B 1
H01P H 0.282401 0.300578 0.663043 0.154 Uiso 1 1 calc R U . B 1
C34 C 0.2182(13) 0.3628(10) 0.5580(17) 0.145(9) Uani 1 1 d . . . B 1
H01V H 0.263560 0.341569 0.513903 0.174 Uiso 1 1 calc R U . B 1
H01W H 0.147216 0.306920 0.517416 0.174 Uiso 1 1 calc R U . B 1
C35 C 0.1483(10) 0.4648(11) 0.4668(13) 0.117(7) Uani 1 1 d . . . B 1
H01T H 0.075080 0.411828 0.420761 0.140 Uiso 1 1 calc R U . B 1
H01U H 0.196016 0.444137 0.425418 0.140 Uiso 1 1 calc R U . B 1
C36 C 0.1341(9) 0.5719(12) 0.4852(11) 0.106(5) Uani 1 1 d . . . B 1
H01R H 0.090852 0.568529 0.411600 0.127 Uiso 1 1 calc R U . B 1
H01S H 0.090607 0.593861 0.531139 0.127 Uiso 1 1 calc R U . B 1
C37 C 0.2879(8) 0.6494(11) 0.4653(9) 0.085(4) Uani 1 1 d . . . B 1
H01G H 0.249648 0.682862 0.419340 0.102 Uiso 1 1 calc R U . B 1
H01H H 0.282418 0.574231 0.414169 0.102 Uiso 1 1 calc R U . B 1
C38 C 0.4076(8) 0.7105(9) 0.5362(9) 0.069(3) Uani 1 1 d . . . B 1
H01E H 0.444045 0.717098 0.488528 0.082 Uiso 1 1 calc R U . B 1
H01F H 0.413444 0.783379 0.592675 0.082 Uiso 1 1 calc R U . B 1
O1 O 0.7889(7) 0.8605(7) 0.3088(9) 0.109(3) Uani 1 1 d . . . A 1
O2 O 1.0663(11) 1.1257(9) 0.4078(14) 0.207(8) Uani 1 1 d . . . A 1
O3 O 0.8958(8) 0.9149(9) 0.0616(11) 0.120(4) Uani 1 1 d . . . A 1
O4 O 0.7779(8) 0.5970(7) 0.0887(9) 0.116(3) Uani 1 1 d . . . A 1
O5 O 1.1235(9) 0.5351(8) 0.1638(9) 0.156(6) Uani 1 1 d . . . A 1
O6 O 0.9925(7) 0.7006(8) -0.0364(9) 0.101(3) Uani 1 1 d . . . A 1
O7 O 1.3480(8) 0.7504(9) 0.2815(12) 0.145(5) Uani 1 1 d . . . A 1
O8 O 1.3338(9) 1.0830(9) 0.4766(9) 0.124(4) Uani 1 1 d . . . A 1
O9 O 1.1666(7) 0.9190(6) 0.1041(8) 0.089(3) Uani 1 1 d . . . A 1
O10 O 0.5366(6) 0.5421(5) 0.6844(6) 0.070(2) Uani 1 1 d . . . B 1
O11 O 0.3888(7) 0.4422(5) 0.7319(8) 0.094(3) Uani 1 1 d . . . B 1
O12 O 0.1971(7) 0.4643(6) 0.5704(9) 0.103(4) Uani 1 1 d . . . B 1
O13 O 0.2378(5) 0.6521(6) 0.5406(6) 0.082(2) Uani 1 1 d . . . B 1
O14 O 0.4575(5) 0.6522(5) 0.5891(6) 0.0610(18) Uani 1 1 d . . . B 1
O15 O 0.3018(5) 0.8534(5) 0.8102(6) 0.0617(18) Uani 1 1 d . . . B 1
O16 O 0.1496(5) 0.6744(5) 0.7532(6) 0.0636(19) Uani 1 1 d . . . B 1
O17 O 0.3120(6) 0.6286(5) 0.9108(6) 0.0621(18) Uani 1 1 d . . . B 1
O18 O 0.5402(5) 0.6917(5) 0.9460(6) 0.068(2) Uani 1 1 d . . . B 1
O19 O 0.5021(5) 0.8606(5) 0.9042(6) 0.0577(18) Uani 1 1 d . . . B 1
S1 S 1.0801(3) 0.8195(2) 0.3498(3) 0.0796(9) Uani 1 1 d . . . A 1
K1 K 0.36210(15) 0.64494(13) 0.74502(18) 0.0559(6) Uani 1 1 d . . . B 1
Fe1 Fe 0.98511(14) 0.89955(13) 0.26861(18) 0.0667(6) Uani 0.93 1 d . . P A 1
Fe2 Fe 1.18342(14) 0.87624(15) 0.28909(18) 0.0708(6) Uani 0.93 1 d . . P A 1
Fe3 Fe 1.01288(15) 0.70838(14) 0.17591(18) 0.0723(6) Uani 0.93 1 d . . P A 1
Fe1A Fe 0.9431(19) 0.8093(19) 0.211(2) 0.068 Uiso 0.07 1 d . U P C 2
Fe2A Fe 1.137(2) 0.9375(18) 0.319(2) 0.068 Uiso 0.07 1 d . U P C 2
Fe3A Fe 1.113(2) 0.7335(18) 0.203(2) 0.068 Uiso 0.07 1 d . U P C 2


_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
C1 S1 1.73(2) . ?
C1 H 0.9800 . ?
C1 H01X 0.9800 . ?
C1 H01Y 0.9800 . ?
C2 O1 1.145(12) . ?
C2 Fe1 1.767(11) . ?
C3 O2 1.099(15) . ?
C3 Fe1 1.751(13) . ?
C4 O3 1.206(19) . ?
C4 Fe1 1.69(2) . ?
C5 O4 1.155(14) . ?
C5 Fe3 1.796(13) . ?
C6 O5 1.136(14) . ?
C6 Fe3 1.789(13) . ?
C7 O6 1.131(16) . ?
C7 Fe3 1.782(17) . ?
C8 O7 1.152(14) . ?
C8 Fe2 1.768(12) . ?
C9 O8 1.132(15) . ?
C9 Fe2 1.817(14) . ?
C10 O9 1.211(13) . ?
C10 Fe2 1.686(13) . ?
C11 C12 1.353(16) . ?
C11 C16 1.385(13) . ?
C11 O15 1.390(12) . ?
C11 K1 3.537(10) . ?
C12 C13 1.392(15) . ?
C12 H011 0.9500 . ?
C13 C14 1.361(16) . ?
C13 H019 0.9500 . ?
C14 C15 1.357(15) . ?
C14 H00Q 0.9500 . ?
C15 C16 1.410(13) . ?
C15 H00S 0.9500 . ?
C16 O19 1.351(12) . ?
C16 K1 3.497(8) . ?
C17 O19 1.434(11) . ?
C17 C18 1.509(16) . ?
C17 H00A 0.9900 . ?
C17 H00B 0.9900 . ?
C18 O18 1.419(12) . ?
C18 H00C 0.9900 . ?
C18 H00D 0.9900 . ?
C19 O18 1.430(14) . ?
C19 C20 1.521(14) . ?
C19 K1 3.528(13) . ?
C19 H01M 0.9900 . ?
C19 H01N 0.9900 . ?
C20 O17 1.406(13) . ?
C20 H01C 0.9900 . ?
C20 H01D 0.9900 . ?
C21 O17 1.403(11) . ?
C21 C22 1.527(15) . ?
C21 H00E 0.9900 . ?
C21 H00F 0.9900 . ?
C22 O16 1.405(13) . ?
C22 H00G 0.9900 . ?
C22 H00H 0.9900 . ?
C23 O16 1.424(12) . ?
C23 C24 1.541(16) . ?
C23 H01A 0.9900 . ?
C23 H01B 0.9900 . ?
C24 O15 1.422(11) . ?
C24 H01I 0.9900 . ?
C24 H01J 0.9900 . ?
C25 C30 1.350(14) . ?
C25 O14 1.380(10) . ?
C25 C26 1.409(13) . ?
C26 C27 1.404(14) . ?
C26 H00O 0.9500 . ?
C27 C28 1.318(16) . ?
C27 H00Y 0.9500 . ?
C28 C29 1.397(15) . ?
C28 H013 0.9500 . ?
C29 C30 1.435(14) . ?
C29 H00V 0.9500 . ?
C30 O10 1.360(11) . ?
C31 O10 1.433(14) . ?
C31 C32 1.495(16) . ?
C31 H01K 0.9900 . ?
C31 H01L 0.9900 . ?
C32 O11 1.418(12) . ?
C32 H01Q 0.9900 . ?
C32 H01Z 0.9900 . ?
C33 O11 1.439(17) . ?
C33 C34 1.48(2) . ?
C33 K1 3.512(13) . ?
C33 H01O 0.9900 . ?
C33 H01P 0.9900 . ?
C34 O12 1.43(2) . ?
C34 H01V 0.9900 . ?
C34 H01W 0.9900 . ?
C35 O12 1.404(19) . ?
C35 C36 1.47(2) . ?
C35 H01T 0.9900 . ?
C35 H01U 0.9900 . ?
C36 O13 1.441(13) . ?
C36 H01R 0.9900 . ?
C36 H01S 0.9900 . ?
C37 O13 1.437(12) . ?
C37 C38 1.502(13) . ?
C37 H01G 0.9900 . ?
C37 H01H 0.9900 . ?
C38 O14 1.395(12) . ?
C38 H01E 0.9900 . ?
C38 H01F 0.9900 . ?
O10 K1 3.009(6) . ?
O11 K1 2.852(7) . ?
O12 K1 2.773(8) . ?
O13 K1 2.873(9) . ?
O14 K1 2.949(7) . ?
O15 K1 2.967(6) . ?
O16 K1 2.911(6) . ?
O17 K1 2.765(7) . ?
O18 K1 2.797(8) . ?
O19 K1 2.906(6) . ?
S1 Fe3 2.121(4) . ?
S1 Fe2 2.121(3) . ?
S1 Fe1 2.125(4) . ?
Fe1 Fe3 2.594(2) . ?
Fe1 Fe2 2.604(2) . ?
Fe2 Fe3 2.620(3) . ?
Fe1A Fe2A 2.55(3) . ?
Fe1A Fe3A 2.58(3) . ?
Fe2A Fe3A 2.59(3) . ?

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
S1 C1 H 109.5 . . ?
S1 C1 H01X 109.5 . . ?
H C1 H01X 109.5 . . ?
S1 C1 H01Y 109.5 . . ?
H C1 H01Y 109.5 . . ?
H01X C1 H01Y 109.5 . . ?
O1 C2 Fe1 174.3(12) . . ?
O2 C3 Fe1 175(2) . . ?
O3 C4 Fe1 175.5(16) . . ?
O4 C5 Fe3 175.6(14) . . ?
O5 C6 Fe3 177.5(18) . . ?
O6 C7 Fe3 177.7(13) . . ?
O7 C8 Fe2 177.4(16) . . ?
O8 C9 Fe2 179.1(12) . . ?
O9 C10 Fe2 175.5(11) . . ?
C12 C11 C16 120.7(10) . . ?
C12 C11 O15 126.2(9) . . ?
C16 C11 O15 113.1(10) . . ?
C12 C11 K1 136.6(7) . . ?
C16 C11 K1 77.0(6) . . ?
O15 C11 K1 55.0(4) . . ?
C11 C12 C13 119.8(11) . . ?
C11 C12 H011 120.1 . . ?
C13 C12 H011 120.1 . . ?
C14 C13 C12 121.2(12) . . ?
C14 C13 H019 119.4 . . ?
C12 C13 H019 119.4 . . ?
C15 C14 C13 119.0(10) . . ?
C15 C14 H00Q 120.5 . . ?
C13 C14 H00Q 120.5 . . ?
C14 C15 C16 121.4(10) . . ?
C14 C15 H00S 119.3 . . ?
C16 C15 H00S 119.3 . . ?
O19 C16 C11 115.0(8) . . ?
O19 C16 C15 126.9(9) . . ?
C11 C16 C15 118.0(11) . . ?
O19 C16 K1 53.6(4) . . ?
C11 C16 K1 80.3(5) . . ?
C15 C16 K1 137.3(5) . . ?
O19 C17 C18 105.0(7) . . ?
O19 C17 H00A 110.7 . . ?
C18 C17 H00A 110.7 . . ?
O19 C17 H00B 110.7 . . ?
C18 C17 H00B 110.7 . . ?
H00A C17 H00B 108.8 . . ?
O18 C18 C17 109.4(9) . . ?
O18 C18 H00C 109.8 . . ?
C17 C18 H00C 109.8 . . ?
O18 C18 H00D 109.8 . . ?
C17 C18 H00D 109.8 . . ?
H00C C18 H00D 108.2 . . ?
O18 C19 C20 112.5(9) . . ?
O18 C19 K1 48.6(5) . . ?
C20 C19 K1 81.2(7) . . ?
O18 C19 H01M 109.1 . . ?
C20 C19 H01M 109.1 . . ?
K1 C19 H01M 157.4 . . ?
O18 C19 H01N 109.1 . . ?
C20 C19 H01N 109.1 . . ?
K1 C19 H01N 86.5 . . ?
H01M C19 H01N 107.8 . . ?
O17 C20 C19 110.1(9) . . ?
O17 C20 H01C 109.6 . . ?
C19 C20 H01C 109.6 . . ?
O17 C20 H01D 109.6 . . ?
C19 C20 H01D 109.6 . . ?
H01C C20 H01D 108.2 . . ?
O17 C21 C22 106.6(8) . . ?
O17 C21 H00E 110.4 . . ?
C22 C21 H00E 110.4 . . ?
O17 C21 H00F 110.4 . . ?
C22 C21 H00F 110.4 . . ?
H00E C21 H00F 108.6 . . ?
O16 C22 C21 114.5(8) . . ?
O16 C22 H00G 108.6 . . ?
C21 C22 H00G 108.6 . . ?
O16 C22 H00H 108.6 . . ?
C21 C22 H00H 108.6 . . ?
H00G C22 H00H 107.6 . . ?
O16 C23 C24 105.1(7) . . ?
O16 C23 H01A 110.7 . . ?
C24 C23 H01A 110.7 . . ?
O16 C23 H01B 110.7 . . ?
C24 C23 H01B 110.7 . . ?
H01A C23 H01B 108.8 . . ?
O15 C24 C23 105.7(9) . . ?
O15 C24 H01I 110.6 . . ?
C23 C24 H01I 110.6 . . ?
O15 C24 H01J 110.6 . . ?
C23 C24 H01J 110.6 . . ?
H01I C24 H01J 108.7 . . ?
C30 C25 O14 115.7(8) . . ?
C30 C25 C26 121.1(9) . . ?
O14 C25 C26 123.2(10) . . ?
C27 C26 C25 118.2(11) . . ?
C27 C26 H00O 120.9 . . ?
C25 C26 H00O 120.9 . . ?
C28 C27 C26 120.7(10) . . ?
C28 C27 H00Y 119.7 . . ?
C26 C27 H00Y 119.7 . . ?
C27 C28 C29 123.1(11) . . ?
C27 C28 H013 118.4 . . ?
C29 C28 H013 118.4 . . ?
C28 C29 C30 116.9(11) . . ?
C28 C29 H00V 121.6 . . ?
C30 C29 H00V 121.6 . . ?
C25 C30 O10 115.3(9) . . ?
C25 C30 C29 120.1(9) . . ?
O10 C30 C29 124.6(11) . . ?
O10 C31 C32 104.3(11) . . ?
O10 C31 H01K 110.9 . . ?
C32 C31 H01K 110.9 . . ?
O10 C31 H01L 110.9 . . ?
C32 C31 H01L 110.9 . . ?
H01K C31 H01L 108.9 . . ?
O11 C32 C31 108.7(9) . . ?
O11 C32 H01Q 109.9 . . ?
C31 C32 H01Q 109.9 . . ?
O11 C32 H01Z 109.9 . . ?
C31 C32 H01Z 109.9 . . ?
H01Q C32 H01Z 108.3 . . ?
O11 C33 C34 114.7(12) . . ?
O11 C33 K1 51.7(5) . . ?
C34 C33 K1 83.0(8) . . ?
O11 C33 H01O 108.6 . . ?
C34 C33 H01O 108.6 . . ?
K1 C33 H01O 82.6 . . ?
O11 C33 H01P 108.6 . . ?
C34 C33 H01P 108.6 . . ?
K1 C33 H01P 160.2 . . ?
H01O C33 H01P 107.6 . . ?
O12 C34 C33 108.5(12) . . ?
O12 C34 H01V 110.0 . . ?
C33 C34 H01V 110.0 . . ?
O12 C34 H01W 110.0 . . ?
C33 C34 H01W 110.0 . . ?
H01V C34 H01W 108.4 . . ?
O12 C35 C36 110.1(11) . . ?
O12 C35 H01T 109.6 . . ?
C36 C35 H01T 109.6 . . ?
O12 C35 H01U 109.6 . . ?
C36 C35 H01U 109.6 . . ?
H01T C35 H01U 108.2 . . ?
O13 C36 C35 113.3(11) . . ?
O13 C36 H01R 108.9 . . ?
C35 C36 H01R 108.9 . . ?
O13 C36 H01S 108.9 . . ?
C35 C36 H01S 108.9 . . ?
H01R C36 H01S 107.7 . . ?
O13 C37 C38 107.3(9) . . ?
O13 C37 H01G 110.2 . . ?
C38 C37 H01G 110.2 . . ?
O13 C37 H01H 110.3 . . ?
C38 C37 H01H 110.2 . . ?
H01G C37 H01H 108.5 . . ?
O14 C38 C37 106.4(9) . . ?
O14 C38 H01E 110.4 . . ?
C37 C38 H01E 110.4 . . ?
O14 C38 H01F 110.4 . . ?
C37 C38 H01F 110.4 . . ?
H01E C38 H01F 108.6 . . ?
C30 O10 C31 119.5(9) . . ?
C30 O10 K1 103.8(5) . . ?
C31 O10 K1 109.4(5) . . ?
C32 O11 C33 114.1(9) . . ?
C32 O11 K1 121.9(6) . . ?
C33 O11 K1 105.0(8) . . ?
C35 O12 C34 112.6(12) . . ?
C35 O12 K1 116.8(7) . . ?
C34 O12 K1 116.2(10) . . ?
C37 O13 C36 112.8(9) . . ?
C37 O13 K1 120.6(6) . . ?
C36 O13 K1 106.5(8) . . ?
C25 O14 C38 119.3(7) . . ?
C25 O14 K1 105.4(6) . . ?
C38 O14 K1 111.1(5) . . ?
C11 O15 C24 117.5(9) . . ?
C11 O15 K1 102.5(5) . . ?
C24 O15 K1 112.0(5) . . ?
C22 O16 C23 112.4(8) . . ?
C22 O16 K1 105.5(6) . . ?
C23 O16 K1 122.3(5) . . ?
C21 O17 C20 111.5(8) . . ?
C21 O17 K1 121.3(7) . . ?
C20 O17 K1 116.8(5) . . ?
C18 O18 C19 113.0(9) . . ?
C18 O18 K1 122.0(7) . . ?
C19 O18 K1 108.8(6) . . ?
C16 O19 C17 117.8(7) . . ?
C16 O19 K1 104.4(5) . . ?
C17 O19 K1 111.1(5) . . ?
C1 S1 Fe3 141.0(11) . . ?
C1 S1 Fe2 137.6(10) . . ?
Fe3 S1 Fe2 76.29(13) . . ?
C1 S1 Fe1 123.9(7) . . ?
Fe3 S1 Fe1 75.32(14) . . ?
Fe2 S1 Fe1 75.64(13) . . ?
O17 K1 O12 94.4(3) . . ?
O17 K1 O18 62.7(2) . . ?
O12 K1 O18 136.0(3) . . ?
O17 K1 O11 73.0(2) . . ?
O12 K1 O11 62.8(3) . . ?
O18 K1 O11 74.3(2) . . ?
O17 K1 O13 134.9(2) . . ?
O12 K1 O13 61.8(3) . . ?
O18 K1 O13 159.1(2) . . ?
O11 K1 O13 118.4(3) . . ?
O17 K1 O19 90.7(2) . . ?
O12 K1 O19 166.4(3) . . ?
O18 K1 O19 57.3(2) . . ?
O11 K1 O19 130.8(3) . . ?
O13 K1 O19 106.1(2) . . ?
O17 K1 O16 60.6(2) . . ?
O12 K1 O16 71.6(2) . . ?
O18 K1 O16 117.8(2) . . ?
O11 K1 O16 110.1(2) . . ?
O13 K1 O16 75.1(2) . . ?
O19 K1 O16 100.24(17) . . ?
O17 K1 O14 168.4(2) . . ?
O12 K1 O14 90.1(2) . . ?
O18 K1 O14 107.01(19) . . ?
O11 K1 O14 99.85(19) . . ?
O13 K1 O14 56.37(18) . . ?
O19 K1 O14 87.26(19) . . ?
O16 K1 O14 130.9(2) . . ?
O17 K1 O15 88.16(19) . . ?
O12 K1 O15 117.1(3) . . ?
O18 K1 O15 100.1(2) . . ?
O11 K1 O15 160.9(2) . . ?
O13 K1 O15 72.9(2) . . ?
O19 K1 O15 50.43(17) . . ?
O16 K1 O15 55.67(17) . . ?
O14 K1 O15 99.25(19) . . ?
O17 K1 O10 119.0(2) . . ?
O12 K1 O10 90.3(2) . . ?
O18 K1 O10 72.6(2) . . ?
O11 K1 O10 56.0(2) . . ?
O13 K1 O10 100.0(2) . . ?
O19 K1 O10 98.21(17) . . ?
O16 K1 O10 161.54(18) . . ?
O14 K1 O10 50.2(2) . . ?
O15 K1 O10 140.71(19) . . ?
O17 K1 C16 107.9(2) . . ?
O12 K1 C16 145.6(3) . . ?
O18 K1 C16 78.3(2) . . ?
O11 K1 C16 148.3(3) . . ?
O13 K1 C16 84.2(2) . . ?
O19 K1 C16 22.0(2) . . ?
O16 K1 C16 96.5(2) . . ?
O14 K1 C16 73.2(2) . . ?
O15 K1 C16 40.96(18) . . ?
O10 K1 C16 100.7(2) . . ?
O17 K1 C33 70.6(3) . . ?
O12 K1 C33 42.1(4) . . ?
O18 K1 C33 93.9(4) . . ?
O11 K1 C33 23.3(3) . . ?
O13 K1 C33 102.8(4) . . ?
O19 K1 C33 150.9(4) . . ?
O16 K1 C33 90.0(3) . . ?
O14 K1 C33 106.5(3) . . ?
O15 K1 C33 145.5(3) . . ?
O10 K1 C33 73.6(3) . . ?
C16 K1 C33 171.5(4) . . ?
C4 Fe1 C3 97.6(9) . . ?
C4 Fe1 C2 102.4(7) . . ?
C3 Fe1 C2 101.8(7) . . ?
C4 Fe1 S1 143.1(6) . . ?
C3 Fe1 S1 108.2(7) . . ?
C2 Fe1 S1 97.7(4) . . ?
C4 Fe1 Fe3 93.4(6) . . ?
C3 Fe1 Fe3 151.9(6) . . ?
C2 Fe1 Fe3 100.9(3) . . ?
S1 Fe1 Fe3 52.27(11) . . ?
C4 Fe1 Fe2 102.5(5) . . ?
C3 Fe1 Fe2 91.8(6) . . ?
C2 Fe1 Fe2 149.7(4) . . ?
S1 Fe1 Fe2 52.12(10) . . ?
Fe3 Fe1 Fe2 60.55(7) . . ?
C10 Fe2 C8 99.9(7) . . ?
C10 Fe2 C9 100.9(6) . . ?
C8 Fe2 C9 97.8(7) . . ?
C10 Fe2 S1 138.8(4) . . ?
C8 Fe2 S1 106.1(5) . . ?
C9 Fe2 S1 106.5(4) . . ?
C10 Fe2 Fe1 91.7(4) . . ?
C8 Fe2 Fe1 152.7(5) . . ?
C9 Fe2 Fe1 104.3(4) . . ?
S1 Fe2 Fe1 52.24(10) . . ?
C10 Fe2 Fe3 95.3(4) . . ?
C8 Fe2 Fe3 94.5(5) . . ?
C9 Fe2 Fe3 157.6(4) . . ?
S1 Fe2 Fe3 51.85(11) . . ?
Fe1 Fe2 Fe3 59.55(6) . . ?
C7 Fe3 C6 99.4(7) . . ?
C7 Fe3 C5 96.8(6) . . ?
C6 Fe3 C5 101.2(6) . . ?
C7 Fe3 S1 138.7(4) . . ?
C6 Fe3 S1 103.8(5) . . ?
C5 Fe3 S1 111.4(5) . . ?
C7 Fe3 Fe1 97.0(4) . . ?
C6 Fe3 Fe1 155.3(4) . . ?
C5 Fe3 Fe1 95.1(4) . . ?
S1 Fe3 Fe1 52.41(10) . . ?
C7 Fe3 Fe2 90.4(4) . . ?
C6 Fe3 Fe2 101.4(4) . . ?
C5 Fe3 Fe2 154.7(4) . . ?
S1 Fe3 Fe2 51.86(10) . . ?
Fe1 Fe3 Fe2 59.91(7) . . ?
Fe2A Fe1A Fe3A 60.7(9) . . ?
Fe1A Fe2A Fe3A 60.2(9) . . ?
Fe1A Fe3A Fe2A 59.1(9) . . ?

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
C16 C11 C12 C13 -1.3(16) . . . . ?
O15 C11 C12 C13 179.6(9) . . . . ?
K1 C11 C12 C13 -105.5(11) . . . . ?
C11 C12 C13 C14 0.3(16) . . . . ?
C12 C13 C14 C15 -0.1(16) . . . . ?
C13 C14 C15 C16 0.9(15) . . . . ?
C12 C11 C16 O19 -178.8(9) . . . . ?
O15 C11 C16 O19 0.4(11) . . . . ?
K1 C11 C16 O19 -41.9(6) . . . . ?
C12 C11 C16 C15 2.0(14) . . . . ?
O15 C11 C16 C15 -178.8(7) . . . . ?
K1 C11 C16 C15 138.9(7) . . . . ?
C12 C11 C16 K1 -136.9(10) . . . . ?
O15 C11 C16 K1 42.4(6) . . . . ?
C14 C15 C16 O19 179.1(9) . . . . ?
C14 C15 C16 C11 -1.9(13) . . . . ?
C14 C15 C16 K1 105.3(12) . . . . ?
O19 C17 C18 O18 61.6(10) . . . . ?
O18 C19 C20 O17 62.1(12) . . . . ?
K1 C19 C20 O17 24.1(7) . . . . ?
O17 C21 C22 O16 -63.8(11) . . . . ?
O16 C23 C24 O15 -66.5(10) . . . . ?
C30 C25 C26 C27 -0.2(14) . . . . ?
O14 C25 C26 C27 178.8(8) . . . . ?
C25 C26 C27 C28 -0.8(15) . . . . ?
C26 C27 C28 C29 1.6(16) . . . . ?
C27 C28 C29 C30 -1.4(16) . . . . ?
O14 C25 C30 O10 1.9(12) . . . . ?
C26 C25 C30 O10 -179.0(8) . . . . ?
O14 C25 C30 C29 -178.7(8) . . . . ?
C26 C25 C30 C29 0.4(14) . . . . ?
C28 C29 C30 C25 0.4(14) . . . . ?
C28 C29 C30 O10 179.8(9) . . . . ?
O10 C31 C32 O11 -67.0(13) . . . . ?
O11 C33 C34 O12 -67.1(15) . . . . ?
K1 C33 C34 O12 -25.2(9) . . . . ?
O12 C35 C36 O13 66.0(14) . . . . ?
O13 C37 C38 O14 65.7(11) . . . . ?
C25 C30 O10 C31 -175.0(8) . . . . ?
C29 C30 O10 C31 5.6(14) . . . . ?
C25 C30 O10 K1 -52.7(9) . . . . ?
C29 C30 O10 K1 127.8(8) . . . . ?
C32 C31 O10 C30 -176.5(8) . . . . ?
C32 C31 O10 K1 64.0(9) . . . . ?
C31 C32 O11 C33 164.8(12) . . . . ?
C31 C32 O11 K1 37.0(15) . . . . ?
C34 C33 O11 C32 -78.2(16) . . . . ?
K1 C33 O11 C32 -136.0(12) . . . . ?
C34 C33 O11 K1 57.8(13) . . . . ?
C36 C35 O12 C34 -177.0(9) . . . . ?
C36 C35 O12 K1 -38.8(11) . . . . ?
C33 C34 O12 C35 175.1(11) . . . . ?
C33 C34 O12 K1 36.6(13) . . . . ?
C38 C37 O13 C36 -162.9(11) . . . . ?
C38 C37 O13 K1 -35.5(12) . . . . ?
C35 C36 O13 C37 79.7(15) . . . . ?
C35 C36 O13 K1 -54.8(13) . . . . ?
C30 C25 O14 C38 177.7(8) . . . . ?
C26 C25 O14 C38 -1.4(13) . . . . ?
C30 C25 O14 K1 52.0(8) . . . . ?
C26 C25 O14 K1 -127.1(8) . . . . ?
C37 C38 O14 C25 172.6(7) . . . . ?
C37 C38 O14 K1 -64.4(8) . . . . ?
C12 C11 O15 C24 2.7(14) . . . . ?
C16 C11 O15 C24 -176.4(8) . . . . ?
K1 C11 O15 C24 -123.1(8) . . . . ?
C12 C11 O15 K1 125.9(9) . . . . ?
C16 C11 O15 K1 -53.3(8) . . . . ?
C23 C24 O15 C11 -177.5(8) . . . . ?
C23 C24 O15 K1 64.4(8) . . . . ?
C21 C22 O16 C23 -77.0(10) . . . . ?
C21 C22 O16 K1 58.5(9) . . . . ?
C24 C23 O16 C22 165.7(9) . . . . ?
C24 C23 O16 K1 38.8(11) . . . . ?
C22 C21 O17 C20 176.4(8) . . . . ?
C22 C21 O17 K1 32.6(9) . . . . ?
C19 C20 O17 C21 179.2(8) . . . . ?
C19 C20 O17 K1 -35.2(10) . . . . ?
C17 C18 O18 C19 -164.5(8) . . . . ?
C17 C18 O18 K1 -31.8(9) . . . . ?
C20 C19 O18 C18 84.6(11) . . . . ?
K1 C19 O18 C18 138.8(8) . . . . ?
C20 C19 O18 K1 -54.2(11) . . . . ?
C11 C16 O19 C17 178.7(7) . . . . ?
C15 C16 O19 C17 -2.2(12) . . . . ?
K1 C16 O19 C17 123.7(7) . . . . ?
C11 C16 O19 K1 54.9(8) . . . . ?
C15 C16 O19 K1 -126.0(8) . . . . ?
C18 C17 O19 C16 177.3(8) . . . . ?
C18 C17 O19 K1 -62.4(8) . . . . ?

_refine_diff_density_max         0.843
_refine_diff_density_min         -0.593
_refine_diff_density_rms         0.094

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# 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_kfe3sipr
_database_code_depnum_ccdc_archive 'CCDC 1944882'
loop_
_audit_author_name
_audit_author_address
'Vincent Lynch'
;University of Texas
United States of America
;
_audit_update_record             
;
2019-11-25 deposited with the CCDC.	2019-11-26 downloaded from the CCDC.
;
_audit_creation_date             2019-07-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H7 Fe3 O9 S, C28 H40 K O10'
_chemical_formula_sum            'C40 H47 Fe3 K O19 S'
_chemical_formula_weight         1070.48
_chemical_melting_point          ?
_chemical_oxdiff_formula         C48H32O10SKFe3
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   11.6950(3)
_cell_length_b                   15.2437(4)
_cell_length_c                   15.3863(4)
_cell_angle_alpha                63.000(3)
_cell_angle_beta                 70.310(2)
_cell_angle_gamma                87.375(2)
_cell_volume                     2282.27(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    19490
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.4680
_cell_measurement_theta_min      1.8080
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.153
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86223
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0246
_diffrn_reflns_av_unetI/netI     0.0230
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            32217
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         1.589
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00  24.00   0.50   45.00    --  -20.00 -60.00 120.00  268
  2  ω    -50.00  70.00   0.50   45.00    --  -20.00  60.00 240.00  240
  3  ω    -85.00   5.00   0.50   45.00    --  -20.00 -60.00   0.00  180
  4  ω    -50.00  70.00   0.50   45.00    --  -20.00  60.00   0.00  240
  5  ω   -110.00  70.00   0.50   45.00    --  -20.00   0.00 120.00  360
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0331438000
_diffrn_orient_matrix_UB_12      -0.0252974000
_diffrn_orient_matrix_UB_13      0.0333630000
_diffrn_orient_matrix_UB_21      0.0556042000
_diffrn_orient_matrix_UB_22      0.0189276000
_diffrn_orient_matrix_UB_23      -0.0435465000
_diffrn_orient_matrix_UB_31      0.0052875000
_diffrn_orient_matrix_UB_32      0.0421204000
_diffrn_orient_matrix_UB_33      0.0073478000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9130
_reflns_number_total             10390
_reflns_odcompleteness_completeness 99.26
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_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 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.653
_refine_diff_density_min         -0.378
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     587
_refine_ls_number_reflns         10390
_refine_ls_number_restraints     384
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_gt           0.0299
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0409P)²+1.1262P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0737
_refine_ls_wR_factor_ref         0.0766
_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 C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms restrained to be isotropic: with sigma of 0.01 and sigma
for terminal atoms of 0.02
3.a Ternary CH refined with riding coordinates:
 C010(H010)
3.b Secondary CH2 refined with riding coordinates:
 C00U(H00A,H00B), C00V(H00C,H00D), C013(H01A,H01B), C014(H01C,H01D), C015(H01E,
 H01F), C016(H01G,H01H), C019(H01I,H01J), C01B(H01K,H01L), C01F(H01O,H01P),
 C01I(H01Q,H01R), C01L(H01T,H01U), C01M(H01V,H01W), C01O(H01Y,HB), C01R(H01,HE),
  C01S(H0AA,HF)
3.c Aromatic/amide H refined with riding coordinates:
 C00R(H00R), C00S(H00S), C00Y(H00Y), C00Z(H00Z), C018(H018), C01J(H01S),
 C01N(H01X), C01P(H01Z)
3.d Idealised Me refined as rotating group:
 C01K(H1AA,H,HA), C01Q(H2AA,HC,HD)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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
Fe01 Fe 0.14308(2) 0.80689(2) 0.63576(2) 0.01786(6) Uani 1 1 d . . . . .
Fe02 Fe 0.17107(2) 0.81835(2) 0.79272(2) 0.01695(6) Uani 1 1 d . . . . .
Fe03 Fe -0.03708(2) 0.85150(2) 0.76126(2) 0.01925(6) Uani 1 1 d . . . . .
K004 K 0.37419(3) 0.62230(3) 0.24039(3) 0.01843(8) Uani 1 1 d . . . . .
S005 S 0.13800(4) 0.93088(3) 0.66252(3) 0.01962(9) Uani 1 1 d . . . . .
O006 O 0.52664(11) 0.67383(9) 0.03415(9) 0.0208(2) Uani 1 1 d . . . . .
O007 O 0.27751(11) 0.80708(9) 0.21282(10) 0.0229(3) Uani 1 1 d . . . . .
O008 O 0.11823(11) 0.64677(9) 0.27736(9) 0.0205(2) Uani 1 1 d . . . . .
O009 O 0.48423(11) 0.82441(9) 0.08447(10) 0.0230(3) Uani 1 1 d . . . . .
O00A O 0.52496(11) 0.62008(9) 0.35809(10) 0.0234(3) Uani 1 1 d . . . . .
O00B O 0.26995(11) 0.60056(9) 0.11623(9) 0.0222(3) Uani 1 1 d . . . . .
O00C O 0.43788(12) 0.83450(10) 0.73110(11) 0.0276(3) Uani 1 1 d . . . . .
O00D O 0.27512(11) 0.61077(10) 0.43924(9) 0.0245(3) Uani 1 1 d . . . . .
O00E O 0.60243(13) 0.51977(10) 0.26347(10) 0.0281(3) Uani 1 1 d . . . . .
O00F O 0.09956(14) 0.60433(10) 0.93065(11) 0.0311(3) Uani 1 1 d . . . . .
O00G O -0.13126(12) 0.94894(10) 0.89296(11) 0.0297(3) Uani 1 1 d . . . . .
O00H O 0.40213(12) 0.80901(11) 0.52422(12) 0.0337(3) Uani 1 1 d . . . . .
O00I O 0.41973(14) 0.43384(10) 0.23977(11) 0.0328(3) Uani 1 1 d . . . . .
O00J O 0.12807(13) 0.89199(11) 0.94542(11) 0.0314(3) Uani 1 1 d . . . . .
O00K O 0.03909(13) 0.85220(12) 0.47390(11) 0.0368(3) Uani 1 1 d . . . . .
O00L O 0.22990(14) 0.44549(10) 0.40747(10) 0.0325(3) Uani 1 1 d . . . . .
O00M O -0.19817(14) 0.91307(13) 0.63925(12) 0.0394(4) Uani 1 1 d . . . . .
O00N O 0.06707(15) 0.59299(11) 0.74151(12) 0.0369(3) Uani 1 1 d . . . . .
O00O O -0.16165(13) 0.64791(11) 0.89933(12) 0.0374(3) Uani 1 1 d . . . . .
C00P C 0.36222(15) 0.87055(12) 0.20652(13) 0.0185(3) Uani 1 1 d . . . . .
C00Q C 0.47841(15) 0.88100(12) 0.13325(13) 0.0186(3) Uani 1 1 d . . . . .
C00R C 0.34230(16) 0.92035(13) 0.26507(14) 0.0218(3) Uani 1 1 d . . . . .
H00R H 0.265356 0.912757 0.314080 0.026 Uiso 1 1 calc R . . . .
C00S C 0.43931(17) 0.98226(14) 0.24963(15) 0.0253(4) Uani 1 1 d . . . . .
H00S H 0.427169 1.015891 0.288908 0.030 Uiso 1 1 calc R . . . .
C00T C 0.33295(16) 0.82705(12) 0.75447(13) 0.0201(3) Uani 1 1 d . . . . .
C00U C 0.56503(16) 0.77451(13) -0.04399(13) 0.0229(4) Uani 1 1 d . . . . .
H00A H 0.500166 0.801275 -0.070744 0.028 Uiso 1 1 calc R . . . .
H00B H 0.636443 0.778566 -0.101470 0.028 Uiso 1 1 calc R . . . .
C00V C 0.15259(15) 0.79948(14) 0.27406(14) 0.0218(3) Uani 1 1 d . . . . .
H00C H 0.127164 0.864814 0.258193 0.026 Uiso 1 1 calc R . . . .
H00D H 0.139859 0.763663 0.347881 0.026 Uiso 1 1 calc R . . . .
C00W C 0.12655(16) 0.68800(14) 0.87682(14) 0.0225(4) Uani 1 1 d . . . . .
C00X C 0.63609(16) 0.65987(14) 0.27916(14) 0.0227(4) Uani 1 1 d . . . . .
C00Y C 0.55266(17) 0.99378(14) 0.17670(15) 0.0254(4) Uani 1 1 d . . . . .
H00Y H 0.616365 1.035687 0.166790 0.031 Uiso 1 1 calc R . . . .
C00Z C 0.57381(16) 0.94357(13) 0.11716(14) 0.0230(4) Uani 1 1 d . . . . .
H00Z H 0.650647 0.952067 0.067611 0.028 Uiso 1 1 calc R . . . .
C010 C 0.20499(17) 1.05937(14) 0.58617(14) 0.0247(4) Uani 1 1 d . . . . .
H010 H 0.164516 1.094300 0.535674 0.030 Uiso 1 1 calc R . . . .
C011 C 0.67926(17) 0.60332(15) 0.22655(14) 0.0256(4) Uani 1 1 d . . . . .
C012 C 0.30067(16) 0.80871(14) 0.56750(14) 0.0227(4) Uani 1 1 d . . . . .
C013 C 0.59539(15) 0.83317(14) 0.00333(14) 0.0220(4) Uani 1 1 d . . . . .
H01A H 0.659205 0.806323 0.031478 0.026 Uiso 1 1 calc R . . . .
H01B H 0.622941 0.902137 -0.048384 0.026 Uiso 1 1 calc R . . . .
C014 C 0.07440(17) 0.58910(14) 0.24073(14) 0.0231(4) Uani 1 1 d . . . . .
H01C H -0.010733 0.597416 0.249091 0.028 Uiso 1 1 calc R . . . .
H01D H 0.077928 0.519549 0.283722 0.028 Uiso 1 1 calc R . . . .
C015 C 0.14552(16) 0.61632(14) 0.12827(14) 0.0239(4) Uani 1 1 d . . . . .
H01E H 0.110407 0.575761 0.107638 0.029 Uiso 1 1 calc R . . . .
H01F H 0.141464 0.685396 0.084017 0.029 Uiso 1 1 calc R . . . .
C016 C 0.08255(16) 0.74375(13) 0.24491(14) 0.0232(4) Uani 1 1 d . . . . .
H01G H -0.004794 0.740116 0.279318 0.028 Uiso 1 1 calc R . . . .
H01H H 0.101222 0.777083 0.170086 0.028 Uiso 1 1 calc R . . . .
C017 C -0.09605(16) 0.90931(14) 0.84284(14) 0.0231(4) Uani 1 1 d . . . . .
C018 C 0.70342(18) 0.74733(15) 0.24870(16) 0.0300(4) Uani 1 1 d . . . . .
H018 H 0.675291 0.784656 0.283755 0.036 Uiso 1 1 calc R . . . .
C019 C 0.47018(17) 0.67031(14) 0.41823(14) 0.0244(4) Uani 1 1 d . . . . .
H01I H 0.456212 0.736321 0.373935 0.029 Uiso 1 1 calc R . . . .
H01J H 0.522383 0.675982 0.453315 0.029 Uiso 1 1 calc R . . . .
C01A C 0.14362(16) 0.86336(13) 0.88553(14) 0.0224(4) Uani 1 1 d . . . . .
C01B C 0.35156(17) 0.60752(15) 0.49578(14) 0.0255(4) Uani 1 1 d . . . . .
H01K H 0.365525 0.539710 0.534492 0.031 Uiso 1 1 calc R . . . .
H01L H 0.312830 0.632846 0.544778 0.031 Uiso 1 1 calc R . . . .
C01C C 0.47445(18) 0.61560(15) 0.00285(15) 0.0241(4) Uani 1 1 d . . . . .
C01D C 0.08068(16) 0.83667(15) 0.53666(14) 0.0247(4) Uani 1 1 d . . . . .
C01E C -0.13351(17) 0.89042(15) 0.68575(15) 0.0262(4) Uani 1 1 d . . . . .
C01F C 0.34351(17) 0.63004(14) 0.01058(14) 0.0250(4) Uani 1 1 d . . . . .
H01O H 0.338569 0.699243 -0.032497 0.030 Uiso 1 1 calc R . . . .
H01P H 0.314240 0.590532 -0.014221 0.030 Uiso 1 1 calc R . . . .
C01G C 0.09594(17) 0.67723(15) 0.70196(14) 0.0245(4) Uani 1 1 d . . . . .
C01H C -0.11048(16) 0.72723(15) 0.84580(15) 0.0265(4) Uani 1 1 d . . . . .
C01I C 0.16876(18) 0.53921(16) 0.50082(15) 0.0331(5) Uani 1 1 d . . . . .
H01Q H 0.105857 0.562256 0.470508 0.040 Uiso 1 1 calc R . . . .
H01R H 0.137971 0.533462 0.570381 0.040 Uiso 1 1 calc R . . . .
C01J C 0.78972(19) 0.63505(18) 0.14460(16) 0.0366(5) Uani 1 1 d . . . . .
H01S H 0.819278 0.597234 0.110322 0.044 Uiso 1 1 calc R . . . .
C01K C 0.33953(18) 1.06415(16) 0.52723(17) 0.0348(5) Uani 1 1 d . . . . .
H1AA H 0.381109 1.033720 0.575896 0.052 Uiso 1 1 calc GR . . . .
H H 0.374462 1.132245 0.481433 0.052 Uiso 1 1 calc GR . . . .
HA H 0.348334 1.029518 0.486985 0.052 Uiso 1 1 calc GR . . . .
C01L C 0.6300(2) 0.46476(17) 0.20581(17) 0.0378(5) Uani 1 1 d . . . . .
H01T H 0.704545 0.434929 0.208988 0.045 Uiso 1 1 calc R . . . .
H01U H 0.640591 0.507742 0.133266 0.045 Uiso 1 1 calc R . . . .
C01M C 0.1925(2) 0.43865(16) 0.50884(15) 0.0364(5) Uani 1 1 d . . . . .
H01V H 0.256074 0.415084 0.538220 0.044 Uiso 1 1 calc R . . . .
H01W H 0.118671 0.391806 0.554452 0.044 Uiso 1 1 calc R . . . .
C01N C 0.81430(19) 0.77931(18) 0.16464(18) 0.0410(6) Uani 1 1 d . . . . .
H01X H 0.859944 0.838635 0.143015 0.049 Uiso 1 1 calc R . . . .
C01O C 0.3067(2) 0.36916(16) 0.29825(18) 0.0418(6) Uani 1 1 d . . . . .
H01Y H 0.319881 0.305672 0.298730 0.050 Uiso 1 1 calc R . . . .
HB H 0.247978 0.397266 0.264246 0.050 Uiso 1 1 calc R . . . .
C01P C 0.85637(19) 0.7234(2) 0.11361(17) 0.0441(6) Uani 1 1 d . . . . .
H01Z H 0.930401 0.745218 0.057706 0.053 Uiso 1 1 calc R . . . .
C01Q C 0.1803(2) 1.10363(15) 0.65983(16) 0.0344(5) Uani 1 1 d . . . . .
H2AA H 0.093866 1.093805 0.697805 0.052 Uiso 1 1 calc GR . . . .
HC H 0.208913 1.173420 0.620640 0.052 Uiso 1 1 calc GR . . . .
HD H 0.222337 1.071815 0.707892 0.052 Uiso 1 1 calc GR . . . .
C01R C 0.5239(2) 0.38698(16) 0.25590(19) 0.0422(6) Uani 1 1 d . . . . .
H01 H 0.540964 0.342031 0.225621 0.051 Uiso 1 1 calc R . . . .
HE H 0.508626 0.348890 0.330037 0.051 Uiso 1 1 calc R . . . .
C01S C 0.2545(2) 0.35288(15) 0.40872(18) 0.0424(6) Uani 1 1 d . . . . .
H0AA H 0.179628 0.306827 0.446434 0.051 Uiso 1 1 calc R . . . .
HF H 0.312475 0.324759 0.443632 0.051 Uiso 1 1 calc R . . . .
H01M H 0.524(2) 0.6313(17) -0.0680(19) 0.036(6) Uiso 1 1 d . . . . .
H01N H 0.4752(19) 0.5486(17) 0.0505(17) 0.025(5) Uiso 1 1 d . . . . .


_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
Fe01 Fe02 2.6252(3) . ?
Fe01 Fe03 2.6363(3) . ?
Fe01 S005 2.1035(5) . ?
Fe01 C012 1.7817(18) . ?
Fe01 C01D 1.7761(18) . ?
Fe01 C01G 1.772(2) . ?
Fe02 Fe03 2.6220(3) . ?
Fe02 S005 2.1088(5) . ?
Fe02 C00T 1.7746(18) . ?
Fe02 C00W 1.7888(19) . ?
Fe02 C01A 1.7815(18) . ?
Fe03 S005 2.1038(5) . ?
Fe03 C017 1.7869(19) . ?
Fe03 C01E 1.7803(19) . ?
Fe03 C01H 1.782(2) . ?
K004 O006 2.8138(13) . ?
K004 O007 2.8877(13) . ?
K004 O008 2.8926(13) . ?
K004 O009 2.9112(13) . ?
K004 O00A 2.9121(13) . ?
K004 O00B 2.7252(12) . ?
K004 O00D 2.8064(13) . ?
K004 O00E 3.0735(14) . ?
K004 O00I 2.9014(14) . ?
K004 O00L 2.8148(14) . ?
K004 C00X 3.4304(17) . ?
K004 C01C 3.4904(18) . ?
S005 C010 1.8060(19) . ?
O006 C00U 1.424(2) . ?
O006 C01C 1.424(2) . ?
O007 C00P 1.366(2) . ?
O007 C00V 1.423(2) . ?
O008 C014 1.428(2) . ?
O008 C016 1.422(2) . ?
O009 C00Q 1.364(2) . ?
O009 C013 1.427(2) . ?
O00A C00X 1.368(2) . ?
O00A C019 1.432(2) . ?
O00B C015 1.427(2) . ?
O00B C01F 1.419(2) . ?
O00C C00T 1.152(2) . ?
O00D C01B 1.428(2) . ?
O00D C01I 1.424(2) . ?
O00E C011 1.362(2) . ?
O00E C01L 1.433(2) . ?
O00F C00W 1.146(2) . ?
O00G C017 1.147(2) . ?
O00H C012 1.147(2) . ?
O00I C01O 1.429(3) . ?
O00I C01R 1.421(3) . ?
O00J C01A 1.148(2) . ?
O00K C01D 1.150(2) . ?
O00L C01M 1.425(2) . ?
O00L C01S 1.421(3) . ?
O00M C01E 1.149(2) . ?
O00N C01G 1.151(2) . ?
O00O C01H 1.153(2) . ?
C00P C00Q 1.403(2) . ?
C00P C00R 1.380(2) . ?
C00Q C00Z 1.383(2) . ?
C00R C00S 1.395(2) . ?
C00S C00Y 1.374(3) . ?
C00U C013 1.500(2) . ?
C00V C016 1.500(2) . ?
C00X C011 1.404(3) . ?
C00X C018 1.377(3) . ?
C00Y C00Z 1.398(3) . ?
C010 C01K 1.514(3) . ?
C010 C01Q 1.510(3) . ?
C011 C01J 1.378(3) . ?
C014 C015 1.506(2) . ?
C018 C01N 1.395(3) . ?
C019 C01B 1.494(3) . ?
C01C C01F 1.509(3) . ?
C01I C01M 1.502(3) . ?
C01J C01P 1.382(3) . ?
C01L C01R 1.483(4) . ?
C01N C01P 1.377(4) . ?
C01O C01S 1.502(3) . ?

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
Fe02 Fe01 Fe03 59.781(9) . . ?
S005 Fe01 Fe02 51.538(14) . . ?
S005 Fe01 Fe03 51.205(14) . . ?
C012 Fe01 Fe02 97.15(6) . . ?
C012 Fe01 Fe03 153.21(6) . . ?
C012 Fe01 S005 104.67(6) . . ?
C01D Fe01 Fe02 155.02(6) . . ?
C01D Fe01 Fe03 97.73(6) . . ?
C01D Fe01 S005 106.88(6) . . ?
C01D Fe01 C012 101.26(8) . . ?
C01G Fe01 Fe02 96.44(6) . . ?
C01G Fe01 Fe03 96.66(6) . . ?
C01G Fe01 S005 141.50(6) . . ?
C01G Fe01 C012 99.58(8) . . ?
C01G Fe01 C01D 96.98(9) . . ?
Fe03 Fe02 Fe01 60.320(9) . . ?
S005 Fe02 Fe01 51.359(14) . . ?
S005 Fe02 Fe03 51.421(14) . . ?
C00T Fe02 Fe01 100.05(5) . . ?
C00T Fe02 Fe03 155.02(6) . . ?
C00T Fe02 S005 104.85(6) . . ?
C00T Fe02 C00W 101.80(8) . . ?
C00T Fe02 C01A 97.68(8) . . ?
C00W Fe02 Fe01 92.64(5) . . ?
C00W Fe02 Fe03 94.85(6) . . ?
C00W Fe02 S005 138.09(5) . . ?
C01A Fe02 Fe01 154.84(6) . . ?
C01A Fe02 Fe03 97.24(6) . . ?
C01A Fe02 S005 106.68(6) . . ?
C01A Fe02 C00W 101.06(8) . . ?
Fe02 Fe03 Fe01 59.900(9) . . ?
S005 Fe03 Fe01 51.197(14) . . ?
S005 Fe03 Fe02 51.591(14) . . ?
C017 Fe03 Fe01 152.80(6) . . ?
C017 Fe03 Fe02 97.11(6) . . ?
C017 Fe03 S005 103.98(6) . . ?
C01E Fe03 Fe01 98.53(6) . . ?
C01E Fe03 Fe02 155.73(6) . . ?
C01E Fe03 S005 107.15(6) . . ?
C01E Fe03 C017 100.06(8) . . ?
C01E Fe03 C01H 97.26(9) . . ?
C01H Fe03 Fe01 95.46(6) . . ?
C01H Fe03 Fe02 95.92(6) . . ?
C01H Fe03 S005 140.50(6) . . ?
C01H Fe03 C017 101.66(8) . . ?
O006 K004 O007 100.80(4) . . ?
O006 K004 O008 117.18(3) . . ?
O006 K004 O009 56.56(3) . . ?
O006 K004 O00A 109.03(4) . . ?
O006 K004 O00E 75.88(4) . . ?
O006 K004 O00I 75.33(4) . . ?
O006 K004 O00L 133.14(4) . . ?
O006 K004 C00X 86.16(4) . . ?
O006 K004 C01C 23.07(4) . . ?
O007 K004 O008 56.13(3) . . ?
O007 K004 O009 50.78(3) . . ?
O007 K004 O00A 98.53(4) . . ?
O007 K004 O00E 141.11(4) . . ?
O007 K004 O00I 162.81(4) . . ?
O007 K004 C00X 100.18(4) . . ?
O007 K004 C01C 109.33(4) . . ?
O008 K004 O009 99.66(4) . . ?
O008 K004 O00A 130.02(4) . . ?
O008 K004 O00E 159.03(4) . . ?
O008 K004 O00I 110.22(4) . . ?
O008 K004 C00X 147.93(4) . . ?
O008 K004 C01C 103.33(4) . . ?
O009 K004 O00A 90.02(4) . . ?
O009 K004 O00E 101.30(4) . . ?
O009 K004 C00X 74.11(4) . . ?
O009 K004 C01C 75.24(4) . . ?
O00A K004 O00E 49.43(3) . . ?
O00A K004 C00X 23.11(4) . . ?
O00A K004 C01C 126.47(4) . . ?
O00B K004 O006 62.76(4) . . ?
O00B K004 O007 92.64(4) . . ?
O00B K004 O008 61.61(4) . . ?
O00B K004 O009 92.55(4) . . ?
O00B K004 O00A 167.39(4) . . ?
O00B K004 O00D 132.49(4) . . ?
O00B K004 O00E 117.98(4) . . ?
O00B K004 O00I 70.59(4) . . ?
O00B K004 O00L 88.53(4) . . ?
O00B K004 C00X 148.20(4) . . ?
O00B K004 C01C 42.98(4) . . ?
O00D K004 O006 162.90(4) . . ?
O00D K004 O007 73.34(4) . . ?
O00D K004 O008 73.45(4) . . ?
O00D K004 O009 110.13(4) . . ?
O00D K004 O00A 57.34(4) . . ?
O00D K004 O00E 98.38(4) . . ?
O00D K004 O00I 114.91(4) . . ?
O00D K004 O00L 61.59(4) . . ?
O00D K004 C00X 79.27(4) . . ?
O00D K004 C01C 173.98(4) . . ?
O00E K004 C00X 41.35(4) . . ?
O00E K004 C01C 82.90(4) . . ?
O00I K004 O009 131.13(4) . . ?
O00I K004 O00A 98.55(4) . . ?
O00I K004 O00E 54.98(4) . . ?
O00I K004 C00X 96.30(4) . . ?
O00I K004 C01C 61.04(4) . . ?
O00L K004 O007 117.75(4) . . ?
O00L K004 O008 70.84(4) . . ?
O00L K004 O009 168.50(4) . . ?
O00L K004 O00A 91.41(4) . . ?
O00L K004 O00E 88.25(4) . . ?
O00L K004 O00I 59.85(4) . . ?
O00L K004 C00X 110.29(4) . . ?
O00L K004 C01C 112.68(4) . . ?
C00X K004 C01C 105.23(4) . . ?
Fe01 S005 Fe02 77.103(17) . . ?
Fe01 S005 Fe03 77.598(18) . . ?
Fe03 S005 Fe02 76.987(18) . . ?
C010 S005 Fe01 135.83(6) . . ?
C010 S005 Fe02 128.39(6) . . ?
C010 S005 Fe03 136.99(6) . . ?
C00U O006 K004 121.97(10) . . ?
C00U O006 C01C 113.09(13) . . ?
C01C O006 K004 106.21(10) . . ?
C00P O007 K004 109.38(10) . . ?
C00P O007 C00V 118.92(13) . . ?
C00V O007 K004 116.30(10) . . ?
C014 O008 K004 106.10(10) . . ?
C016 O008 K004 119.53(9) . . ?
C016 O008 C014 114.30(13) . . ?
C00Q O009 K004 109.14(10) . . ?
C00Q O009 C013 119.06(13) . . ?
C013 O009 K004 115.47(10) . . ?
C00X O00A K004 100.23(9) . . ?
C00X O00A C019 119.47(14) . . ?
C019 O00A K004 108.99(9) . . ?
C015 O00B K004 120.50(10) . . ?
C01F O00B K004 118.38(10) . . ?
C01F O00B C015 111.86(13) . . ?
C01B O00D K004 121.16(10) . . ?
C01I O00D K004 109.86(11) . . ?
C01I O00D C01B 113.38(14) . . ?
C011 O00E K004 96.89(10) . . ?
C011 O00E C01L 118.02(16) . . ?
C01L O00E K004 109.46(10) . . ?
C01O O00I K004 107.79(12) . . ?
C01R O00I K004 122.93(12) . . ?
C01R O00I C01O 114.40(17) . . ?
C01M O00L K004 116.58(11) . . ?
C01S O00L K004 120.17(13) . . ?
C01S O00L C01M 112.46(15) . . ?
O007 C00P C00Q 113.19(14) . . ?
O007 C00P C00R 126.12(16) . . ?
C00R C00P C00Q 120.68(16) . . ?
O009 C00Q C00P 113.59(14) . . ?
O009 C00Q C00Z 126.35(16) . . ?
C00Z C00Q C00P 120.06(16) . . ?
C00P C00R C00S 119.03(17) . . ?
C00Y C00S C00R 120.32(17) . . ?
O00C C00T Fe02 177.90(15) . . ?
O006 C00U C013 108.72(14) . . ?
O007 C00V C016 105.06(14) . . ?
O00F C00W Fe02 179.11(16) . . ?
O00A C00X K004 56.66(8) . . ?
O00A C00X C011 113.64(16) . . ?
O00A C00X C018 126.12(17) . . ?
C011 C00X K004 81.46(10) . . ?
C018 C00X K004 129.68(12) . . ?
C018 C00X C011 120.23(18) . . ?
C00S C00Y C00Z 121.08(16) . . ?
C00Q C00Z C00Y 118.80(17) . . ?
C01K C010 S005 108.71(14) . . ?
C01Q C010 S005 107.59(13) . . ?
C01Q C010 C01K 114.20(17) . . ?
O00E C011 K004 60.43(8) . . ?
O00E C011 C00X 113.99(16) . . ?
O00E C011 C01J 126.08(19) . . ?
C00X C011 K004 75.23(10) . . ?
C01J C011 K004 133.21(12) . . ?
C01J C011 C00X 119.9(2) . . ?
O00H C012 Fe01 179.4(2) . . ?
O009 C013 C00U 105.32(14) . . ?
O008 C014 C015 113.76(14) . . ?
O00B C015 C014 109.10(14) . . ?
O008 C016 C00V 107.37(14) . . ?
O00G C017 Fe03 177.87(17) . . ?
C00X C018 C01N 119.3(2) . . ?
O00A C019 C01B 105.21(15) . . ?
O00J C01A Fe02 178.72(16) . . ?
O00D C01B C019 107.53(14) . . ?
O006 C01C K004 50.72(8) . . ?
O006 C01C C01F 113.77(15) . . ?
C01F C01C K004 82.68(10) . . ?
O00K C01D Fe01 177.42(18) . . ?
O00M C01E Fe03 178.0(2) . . ?
O00B C01F C01C 109.06(14) . . ?
O00N C01G Fe01 177.50(17) . . ?
O00O C01H Fe03 177.45(17) . . ?
O00D C01I C01M 112.96(17) . . ?
C011 C01J C01P 119.7(2) . . ?
O00E C01L C01R 105.81(18) . . ?
O00L C01M C01I 109.19(16) . . ?
C01P C01N C018 120.2(2) . . ?
O00I C01O C01S 112.44(17) . . ?
C01N C01P C01J 120.7(2) . . ?
O00I C01R C01L 108.53(17) . . ?
O00L C01S C01O 108.79(17) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.701
_oxdiff_exptl_absorpt_empirical_full_min 0.586
####################################################################### 
# 
# 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_K2Fe5S2
_database_code_depnum_ccdc_archive 'CCDC 1944883'
loop_
_audit_author_name
_audit_author_address
'Vince Lynch'
;University of Texas 
United States of America
;
_audit_update_record             
;
2019-11-25 deposited with the CCDC.	2019-11-26 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT910_K2Fe5S2             
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         28 Note  
RESPONSE: 'These low angle reflections were probably blocked by the beamstop.'
;
# end Validation Reply Form

_audit_creation_date             2019-11-21
_audit_creation_method           
;
Olex2 1.3
(compiled 2019.09.11 svn.r3662 for OlexSys, GUI svn.r5938)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C14 Fe5 O14 S2, 2(C28 H40 K O10), C4 H10 O'
_chemical_formula_sum            'C74 H90 Fe5 K2 O35 S2'
_chemical_formula_weight         1961.02
_chemical_melting_point          ?
_chemical_oxdiff_formula         C74H88K2O35S2Fe5
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   11.7472(7)
_cell_length_b                   15.4129(6)
_cell_length_c                   25.0874(8)
_cell_angle_alpha                80.089(3)
_cell_angle_beta                 83.912(4)
_cell_angle_gamma                72.768(4)
_cell_volume                     4266.3(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    14145
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      25.3170
_cell_measurement_theta_min      1.7960
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.062
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55388
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2028
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0731
_diffrn_reflns_av_unetI/netI     0.0784
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            49043
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         1.726
_diffrn_ambient_temperature      100.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00  24.00   0.50   45.00    --  -20.00 -60.00   0.00  268
  2  ω   -110.00  24.00   0.50   45.00    --  -20.00 -60.00 120.00  268
  3  ω    -81.00  22.00   0.50   45.00    --  -20.00 -60.00 240.00  206
  4  ω    -81.00  70.00   0.50   45.00    --  -20.00   0.00   0.00  302
  5  ω   -110.00  70.00   0.50   45.00    --  -20.00   0.00 240.00  360
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0594392000
_diffrn_orient_matrix_UB_12      -0.0008584000
_diffrn_orient_matrix_UB_13      -0.0092326000
_diffrn_orient_matrix_UB_21      0.0027950000
_diffrn_orient_matrix_UB_22      -0.0352656000
_diffrn_orient_matrix_UB_23      -0.0153597000
_diffrn_orient_matrix_UB_31      -0.0216070000
_diffrn_orient_matrix_UB_32      0.0336172000
_diffrn_orient_matrix_UB_33      -0.0224988000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10721
_reflns_number_total             15547
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.30
_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 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT n/a (Sheldrick, 2015)'
_refine_diff_density_max         1.786
_refine_diff_density_min         -1.067
_refine_diff_density_rms         0.134
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1065
_refine_ls_number_reflns         15547
_refine_ls_number_restraints     708
_refine_ls_R_factor_all          0.1202
_refine_ls_R_factor_gt           0.0820
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1168P)²+16.0252P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2029
_refine_ls_wR_factor_ref         0.2281
_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 C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms restrained to be isotropic: with sigma of 0.01 and sigma
for terminal atoms of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C01B(H01B,H01C), C01C(H01D,H01E), C01D(H01F,H01G), C01G(H01I,
 H01J), C01I(H01K,H01L), C01K(H01N,H01O), C01L(H01P,H01Q), C01M(H01R,H01S),
 C01N(H01T,H01U), C01Q(H01W,H01X), C01V(H1,H), C01W(H2,HA), C01X(H3,HB), C2(H2A,
 H2B), C021(H02A,H02B), C02C(H02C,H02D), C02D(H02E,H02F), C02E(H02G,H02H),
 C02F(H02I,H02J), C02H(H02K,H02L), C02M(H02M,H02N), C02N(H02O,H02P), C02Q(H02Q,
 H02R), C02S(H02S,H02T), C02U(H02U,H02V), C02V(H02W,H02X), C02Z(H4,HC), C028(H5,
 HD), C029(H6,HE), C030(H03A,H03B), C036(H03C,H03D), C035(H03H,H03I), C039(H03J,
 H03K)
3.b Aromatic/amide H refined with riding coordinates:
 C01A(H01A), C01E(H01H), C01J(H01M), C01P(H01V), C01R(H01Y), C01S(H01Z),
 C01U(H01), C019(H019), C02W(H02Y), C02X(H02Z), C02Y(H02), C031(H031),
 C033(H033), C034(H034), C037(H037), C038(H038)
3.c Idealised Me refined as rotating group:
 C02T(H7,HF,HG), C03A(H03E,H03F,H03G)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
Fe01 Fe 0.31145(9) 0.43600(6) 0.24473(4) 0.0305(2) Uani 1 1 d . U . . .
Fe02 Fe 0.35061(9) 0.59792(7) 0.21372(4) 0.0326(3) Uani 1 1 d . U . . .
Fe03 Fe 0.48083(9) 0.65449(7) 0.13018(4) 0.0329(3) Uani 1 1 d . U . . .
Fe04 Fe 0.43052(10) 0.74243(6) 0.21112(4) 0.0349(3) Uani 1 1 d . U . . .
Fe05 Fe 0.13508(10) 0.58043(7) 0.23760(4) 0.0380(3) Uani 1 1 d . U . . .
S008 S 0.25605(16) 0.53019(13) 0.17065(6) 0.0347(4) Uani 1 1 d . U . . .
S009 S 0.30169(17) 0.73052(13) 0.15867(7) 0.0390(4) Uani 1 1 d . U . . .
O16 O 0.0938(5) 0.5475(4) 0.3552(2) 0.0467(13) Uani 1 1 d . U . . .
O19 O 0.3554(5) 0.4153(3) 0.3596(2) 0.0424(12) Uani 1 1 d . U . . .
O20 O 0.5147(5) 0.7916(4) 0.0392(2) 0.0456(13) Uani 1 1 d . U . . .
O22 O 0.1473(5) 0.3236(4) 0.2627(2) 0.0509(14) Uani 1 1 d . U . . .
O23 O 0.5072(5) 0.8958(4) 0.1504(2) 0.0512(14) Uani 1 1 d . U . . .
O25 O 0.5925(5) 0.4735(4) 0.2339(2) 0.0493(14) Uani 1 1 d . U . . .
O27 O 0.5157(5) 0.2935(4) 0.2079(3) 0.0637(17) Uani 1 1 d . U . . .
O28 O 0.3040(6) 0.6388(4) 0.3253(2) 0.0599(17) Uani 1 1 d . U . . .
O29 O 0.7335(5) 0.5917(4) 0.1533(3) 0.0602(16) Uani 1 1 d . U . . .
O30 O 0.6444(6) 0.6532(4) 0.2726(3) 0.0671(19) Uani 1 1 d . U . . .
O31 O -0.0549(6) 0.5109(5) 0.2118(2) 0.0707(19) Uani 1 1 d . U . . .
O32 O 0.3121(7) 0.8513(4) 0.2965(2) 0.0688(19) Uani 1 1 d . U . . .
O33 O 0.4665(7) 0.5177(5) 0.0643(3) 0.079(2) Uani 1 1 d . U . . .
O34 O 0.0074(7) 0.7744(4) 0.2059(3) 0.087(2) Uani 1 1 d . U . . .
C02A C 0.6330(7) 0.6139(5) 0.1460(3) 0.0371(16) Uani 1 1 d . U . . .
C02B C 0.4964(7) 0.5215(5) 0.2232(3) 0.0404(18) Uani 1 1 d . U . . .
C02G C 0.5598(8) 0.6869(5) 0.2481(3) 0.0455(19) Uani 1 1 d . U . . .
C02I C 0.3153(8) 0.6257(5) 0.2805(3) 0.0456(19) Uani 1 1 d . U . . .
C02J C 0.5005(7) 0.7379(5) 0.0751(3) 0.0373(17) Uani 1 1 d . U . . .
C02K C 0.4780(7) 0.8347(5) 0.1732(3) 0.0408(18) Uani 1 1 d . U . . .
C02L C 0.4681(8) 0.5722(6) 0.0909(3) 0.052(2) Uani 1 1 d . U . . .
C02O C 0.3530(8) 0.8067(5) 0.2627(3) 0.050(2) Uani 1 1 d . U . . .
C02P C 0.0187(8) 0.5392(6) 0.2229(3) 0.050(2) Uani 1 1 d . U . . .
C023 C 0.4379(7) 0.3527(5) 0.2212(3) 0.0420(18) Uani 1 1 d . U . . .
C025 C 0.1114(7) 0.5624(5) 0.3090(3) 0.0354(16) Uani 1 1 d . U . . .
C026 C 0.3387(6) 0.4243(4) 0.3142(3) 0.0347(16) Uani 1 1 d . U . . .
C027 C 0.2111(7) 0.3682(5) 0.2557(3) 0.0353(16) Uani 1 1 d . U . . .
C032 C 0.0596(8) 0.6993(6) 0.2185(4) 0.056(2) Uani 1 1 d . U . . .
K1 K 0.85225(11) 0.29371(8) 0.45387(5) 0.0209(3) Uani 1 1 d . U . . .
O1 O 0.6014(4) 0.3141(3) 0.43841(16) 0.0247(9) Uani 1 1 d . U . . .
O2 O 0.8832(4) 0.2523(3) 0.56438(16) 0.0238(9) Uani 1 1 d . U . . .
O3 O 0.8342(4) 0.4630(3) 0.48930(17) 0.0247(9) Uani 1 1 d . U . . .
O4 O 0.6308(4) 0.4070(3) 0.50768(16) 0.0236(9) Uani 1 1 d . U . . .
O5 O 1.0765(4) 0.2827(3) 0.48761(17) 0.0278(10) Uani 1 1 d . U . . .
O6 O 0.9524(4) 0.1036(3) 0.42394(17) 0.0286(10) Uani 1 1 d . U . . .
O7 O 0.8574(4) 0.1107(3) 0.51928(18) 0.0297(10) Uani 1 1 d . U . . .
O8 O 0.8495(4) 0.4427(3) 0.37614(17) 0.0303(10) Uani 1 1 d . U . . .
O9 O 1.0571(4) 0.2410(3) 0.38298(17) 0.0255(9) Uani 1 1 d . U . . .
O10 O 0.7697(4) 0.2928(3) 0.35232(17) 0.0305(10) Uani 1 1 d . U . . .
C1 C 0.9793(6) 0.2834(4) 0.5757(3) 0.0304(15) Uani 1 1 d . U . . .
H1A H 0.994040 0.265386 0.614706 0.036 Uiso 1 1 calc R U . . .
H1B H 0.956545 0.351353 0.567829 0.036 Uiso 1 1 calc R U . . .
C01A C 0.4889(5) 0.2306(4) 0.5046(3) 0.0247(13) Uani 1 1 d . U . . .
H01A H 0.476090 0.196531 0.478779 0.030 Uiso 1 1 calc R U . . .
C01B C 0.6608(6) 0.4557(4) 0.5460(2) 0.0254(13) Uani 1 1 d . U . . .
H01B H 0.711111 0.412109 0.573887 0.030 Uiso 1 1 calc R U . . .
H01C H 0.587487 0.491717 0.564329 0.030 Uiso 1 1 calc R U . . .
C01C C 0.7274(6) 0.5179(4) 0.5138(3) 0.0281(14) Uani 1 1 d . U . . .
H01D H 0.677213 0.560040 0.485342 0.034 Uiso 1 1 calc R U . . .
H01E H 0.747831 0.555319 0.537638 0.034 Uiso 1 1 calc R U . . .
C01D C 0.5951(6) 0.2614(4) 0.3979(2) 0.0281(14) Uani 1 1 d . U . . .
H01F H 0.511225 0.264171 0.393656 0.034 Uiso 1 1 calc R U . . .
H01G H 0.641130 0.196333 0.407746 0.034 Uiso 1 1 calc R U . . .
C01E C 0.5265(5) 0.3289(4) 0.5803(2) 0.0252(13) Uani 1 1 d . U . . .
H01H H 0.540033 0.361946 0.606555 0.030 Uiso 1 1 calc R U . . .
C01G C 0.8049(6) 0.1259(4) 0.5714(2) 0.0291(14) Uani 1 1 d . U . . .
H01I H 0.800109 0.067310 0.593568 0.035 Uiso 1 1 calc R U . . .
H01J H 0.723299 0.168479 0.568689 0.035 Uiso 1 1 calc R U . . .
C01I C 1.0023(6) 0.1113(4) 0.3692(3) 0.0318(15) Uani 1 1 d . U . . .
H01K H 0.941572 0.151939 0.344510 0.038 Uiso 1 1 calc R U . . .
H01L H 1.030749 0.050117 0.357201 0.038 Uiso 1 1 calc R U . . .
C01J C 0.6673(6) -0.0044(4) 0.4677(3) 0.0317(15) Uani 1 1 d . U . . .
H01M H 0.601076 -0.028123 0.478467 0.038 Uiso 1 1 calc R U . . .
C01K C 1.0923(6) 0.2452(4) 0.5430(3) 0.0302(15) Uani 1 1 d . U . . .
H01N H 1.159337 0.261126 0.555870 0.036 Uiso 1 1 calc R U . . .
H01O H 1.111390 0.177421 0.547451 0.036 Uiso 1 1 calc R U . . .
C01L C 0.8825(6) 0.1666(4) 0.5962(3) 0.0301(15) Uani 1 1 d . U . . .
H01P H 0.851732 0.175814 0.633679 0.036 Uiso 1 1 calc R U . . .
H01Q H 0.964637 0.124675 0.597472 0.036 Uiso 1 1 calc R U . . .
C01M C 1.1041(6) 0.1509(4) 0.3690(3) 0.0308(15) Uani 1 1 d . U . . .
H01R H 1.161840 0.112141 0.395522 0.037 Uiso 1 1 calc R U . . .
H01S H 1.145877 0.153537 0.332593 0.037 Uiso 1 1 calc R U . . .
C01N C 1.1463(6) 0.2787(4) 0.3959(3) 0.0291(14) Uani 1 1 d . U . . .
H01T H 1.116984 0.346588 0.388769 0.035 Uiso 1 1 calc R U . . .
H01U H 1.218959 0.259066 0.372013 0.035 Uiso 1 1 calc R U . . .
C01P C 0.8132(6) 0.0279(4) 0.3994(3) 0.0295(15) Uani 1 1 d . U . . .
H01V H 0.846977 0.026281 0.363365 0.035 Uiso 1 1 calc R U . . .
C01Q C 1.1773(6) 0.2493(4) 0.4534(3) 0.0296(15) Uani 1 1 d . U . . .
H01W H 1.204659 0.181375 0.461139 0.036 Uiso 1 1 calc R U . . .
H01X H 1.243003 0.273266 0.460157 0.036 Uiso 1 1 calc R U . . .
C01R C 0.4631(6) 0.2642(4) 0.5954(3) 0.0301(15) Uani 1 1 d . U . . .
H01Y H 0.432806 0.253463 0.631828 0.036 Uiso 1 1 calc R U . . .
C01S C 0.7176(6) -0.0078(4) 0.4162(3) 0.0330(16) Uani 1 1 d . U . . .
H01Z H 0.687065 -0.034769 0.391736 0.040 Uiso 1 1 calc R U . . .
C01U C 0.4446(6) 0.2161(4) 0.5576(3) 0.0309(15) Uani 1 1 d . U . . .
H01 H 0.400825 0.172424 0.567970 0.037 Uiso 1 1 calc R U . . .
C01V C 0.8175(6) 0.3538(5) 0.3133(3) 0.0361(16) Uani 1 1 d . U . . .
H1 H 0.784647 0.358855 0.277775 0.043 Uiso 1 1 calc R U . . .
H H 0.905265 0.328012 0.309175 0.043 Uiso 1 1 calc R U . . .
C01W C 0.7885(6) 0.4482(5) 0.3294(3) 0.0342(16) Uani 1 1 d . U . . .
H2 H 0.813256 0.490786 0.299400 0.041 Uiso 1 1 calc R U . . .
HA H 0.701366 0.472045 0.337155 0.041 Uiso 1 1 calc R U . . .
C01X C 0.8273(6) 0.5293(4) 0.3943(3) 0.0329(16) Uani 1 1 d . U . . .
H3 H 0.740319 0.557272 0.399956 0.039 Uiso 1 1 calc R U . . .
HB H 0.859565 0.571466 0.366717 0.039 Uiso 1 1 calc R U . . .
C2 C 0.8860(6) 0.5149(4) 0.4461(3) 0.0323(15) Uani 1 1 d . U . . .
H2A H 0.971810 0.482438 0.440550 0.039 Uiso 1 1 calc R U . . .
H2B H 0.880052 0.575388 0.456296 0.039 Uiso 1 1 calc R U . . .
C013 C 0.8075(6) 0.0690(4) 0.4882(3) 0.0274(14) Uani 1 1 d . U . . .
C014 C 0.5520(5) 0.2948(4) 0.4891(2) 0.0232(13) Uani 1 1 d . U . . .
C016 C 0.8593(6) 0.0657(4) 0.4353(3) 0.0259(14) Uani 1 1 d . U . . .
C017 C 0.5693(5) 0.3449(4) 0.5279(2) 0.0202(12) Uani 1 1 d . U . . .
C019 C 0.7122(6) 0.0335(4) 0.5046(3) 0.0274(14) Uani 1 1 d . U . . .
H019 H 0.677655 0.034892 0.540580 0.033 Uiso 1 1 calc R U . . .
C021 C 0.6480(6) 0.3034(5) 0.3464(3) 0.0337(16) Uani 1 1 d . U . . .
H02A H 0.640039 0.272911 0.315863 0.040 Uiso 1 1 calc R U . . .
H02B H 0.604755 0.369449 0.338257 0.040 Uiso 1 1 calc R U . . .
K007 K 1.06267(12) 0.21283(8) 0.06964(5) 0.0228(3) Uani 1 1 d . U . . .
O11 O 1.2262(4) 0.0352(3) 0.08003(18) 0.0347(11) Uani 1 1 d . U . . .
O12 O 1.2267(4) 0.1657(3) -0.01610(18) 0.0321(10) Uani 1 1 d . U . . .
O13 O 0.9120(4) 0.2380(3) 0.17279(19) 0.0367(11) Uani 1 1 d . U . . .
O14 O 0.9904(5) 0.0516(3) 0.07445(19) 0.0375(12) Uani 1 1 d . U . . .
O15 O 1.1331(4) 0.1682(3) 0.18156(19) 0.0393(12) Uani 1 1 d . U . . .
O17 O 1.0059(5) 0.3030(3) -0.03728(19) 0.0419(13) Uani 1 1 d . U . . .
O18 O 0.8766(4) 0.1868(3) 0.0111(2) 0.0395(12) Uani 1 1 d . U . . .
O21 O 1.2840(5) 0.2278(4) 0.1012(2) 0.0539(15) Uani 1 1 d . U . . .
O24 O 0.8536(5) 0.3605(3) 0.0817(2) 0.0539(15) Uani 1 1 d . U . . .
O26 O 1.0915(6) 0.3853(4) 0.0627(2) 0.0598(17) Uani 1 1 d . U . . .
C01Z C 1.0632(8) 0.1143(5) 0.2075(3) 0.0414(18) Uani 1 1 d . U . . .
C02C C 0.7901(7) 0.2816(6) 0.1625(3) 0.048(2) Uani 1 1 d . U . . .
H02C H 0.741013 0.287170 0.196981 0.057 Uiso 1 1 calc R U . . .
H02D H 0.760097 0.245313 0.141193 0.057 Uiso 1 1 calc R U . . .
C02D C 0.9159(8) 0.2868(5) -0.0648(3) 0.052(2) Uani 1 1 d . U . . .
H02E H 0.951173 0.233936 -0.084657 0.062 Uiso 1 1 calc R U . . .
H02F H 0.881482 0.341443 -0.091407 0.062 Uiso 1 1 calc R U . . .
C02E C 1.3001(7) 0.0734(5) -0.0128(3) 0.0385(17) Uani 1 1 d . U . . .
H02G H 1.374814 0.070743 -0.035692 0.046 Uiso 1 1 calc R U . . .
H02H H 1.257915 0.035054 -0.026036 0.046 Uiso 1 1 calc R U . . .
C02F C 1.1924(8) 0.2035(5) -0.0694(3) 0.0430(18) Uani 1 1 d . U . . .
H02I H 1.148700 0.166193 -0.082583 0.052 Uiso 1 1 calc R U . . .
H02J H 1.263976 0.203844 -0.094067 0.052 Uiso 1 1 calc R U . . .
C02H C 1.1857(8) -0.0428(5) 0.0763(3) 0.047(2) Uani 1 1 d . U . . .
H02K H 1.241773 -0.099657 0.093723 0.057 Uiso 1 1 calc R U . . .
H02L H 1.182604 -0.048269 0.037811 0.057 Uiso 1 1 calc R U . . .
C02M C 1.1145(8) 0.2989(5) -0.0686(3) 0.047(2) Uani 1 1 d . U . . .
H02M H 1.158300 0.334419 -0.053834 0.056 Uiso 1 1 calc R U . . .
H02N H 1.096355 0.328141 -0.106277 0.056 Uiso 1 1 calc R U . . .
C02N C 1.3090(8) 0.2101(7) 0.1569(4) 0.065(3) Uani 1 1 d . U . . .
H02O H 1.272136 0.265899 0.174047 0.077 Uiso 1 1 calc R U . . .
H02P H 1.396309 0.192050 0.160643 0.077 Uiso 1 1 calc R U . . .
C02Q C 0.7833(8) 0.3729(6) 0.1318(3) 0.057(2) Uani 1 1 d . U . . .
H02Q H 0.699366 0.406764 0.124392 0.069 Uiso 1 1 calc R U . . .
H02R H 0.814678 0.408611 0.152855 0.069 Uiso 1 1 calc R U . . .
C02R C 0.8054(7) 0.1456(6) 0.0483(3) 0.051(2) Uani 1 1 d . U . . .
C02S C 0.8216(8) 0.2675(6) -0.0253(3) 0.058(2) Uani 1 1 d . U . . .
H02S H 0.786064 0.319966 -0.005064 0.070 Uiso 1 1 calc R U . . .
H02T H 0.757783 0.257057 -0.043903 0.070 Uiso 1 1 calc R U . . .
C02U C 1.2599(8) 0.1358(6) 0.1831(3) 0.058(2) Uani 1 1 d . U . . .
H02U H 1.291301 0.081827 0.163874 0.070 Uiso 1 1 calc R U . . .
H02V H 1.282989 0.117234 0.221137 0.070 Uiso 1 1 calc R U . . .
C02V C 0.9845(11) 0.4546(6) 0.0759(4) 0.071(3) Uani 1 1 d . U . . .
H02W H 0.992706 0.516015 0.060212 0.085 Uiso 1 1 calc R U . . .
H02X H 0.973139 0.451897 0.115805 0.085 Uiso 1 1 calc R U . . .
C02W C 0.8625(9) 0.1061(6) 0.2268(3) 0.058(2) Uani 1 1 d . U . . .
H02Y H 0.778816 0.132764 0.224493 0.070 Uiso 1 1 calc R U . . .
C02X C 0.8100(9) 0.0213(7) 0.1211(4) 0.062(2) Uani 1 1 d . U . . .
H02Z H 0.853457 -0.030090 0.144684 0.074 Uiso 1 1 calc R U . . .
C02Y C 1.1068(11) 0.0265(6) 0.2364(3) 0.067(3) Uani 1 1 d . U . . .
H02 H 1.189841 -0.000592 0.240586 0.081 Uiso 1 1 calc R U . . .
C02Z C 0.8815(10) 0.4415(6) 0.0554(4) 0.072(3) Uani 1 1 d . U . . .
H4 H 0.811902 0.495208 0.060203 0.087 Uiso 1 1 calc R U . . .
HC H 0.896491 0.438491 0.016129 0.087 Uiso 1 1 calc R U . . .
C020 C 0.9419(8) 0.1533(5) 0.2032(3) 0.0407(18) Uani 1 1 d . U . . .
C024 C 0.8699(8) 0.0705(6) 0.0828(3) 0.047(2) Uani 1 1 d . U . . .
C028 C 1.3282(7) 0.0383(5) 0.0448(3) 0.0465(19) Uani 1 1 d . U . . .
H5 H 1.384181 -0.024352 0.046962 0.056 Uiso 1 1 calc R U . . .
HD H 1.369134 0.077992 0.057419 0.056 Uiso 1 1 calc R U . . .
C029 C 1.0660(8) -0.0304(5) 0.1038(3) 0.0442(19) Uani 1 1 d . U . . .
H6 H 1.036730 -0.084057 0.102650 0.053 Uiso 1 1 calc R U . . .
HE H 1.067660 -0.023182 0.142098 0.053 Uiso 1 1 calc R U . . .
C030 C 1.1926(11) 0.3927(7) 0.0842(4) 0.072(3) Uani 1 1 d . U . . .
H03A H 1.178335 0.392901 0.123756 0.086 Uiso 1 1 calc R U . . .
H03B H 1.209260 0.451104 0.067565 0.086 Uiso 1 1 calc R U . . .
C031 C 0.9098(12) 0.0161(7) 0.2549(4) 0.074(3) Uani 1 1 d . U . . .
H031 H 0.856877 -0.018480 0.271095 0.089 Uiso 1 1 calc R U . . .
C033 C 0.6822(8) 0.1718(8) 0.0520(4) 0.069(3) Uani 1 1 d . U . . .
H033 H 0.636586 0.222840 0.028833 0.083 Uiso 1 1 calc R U . . .
C034 C 1.0234(13) -0.0196(7) 0.2588(4) 0.076(3) Uani 1 1 d . U . . .
H034 H 1.051343 -0.080065 0.277738 0.091 Uiso 1 1 calc R U . . .
C036 C 1.2946(10) 0.3156(8) 0.0733(4) 0.080(3) Uani 1 1 d . U . . .
H03C H 1.304302 0.313649 0.033823 0.096 Uiso 1 1 calc R U . . .
H03D H 1.367581 0.325810 0.084312 0.096 Uiso 1 1 calc R U . . .
C037 C 0.6269(10) 0.1175(9) 0.0928(5) 0.079(3) Uani 1 1 d . U . . .
H037 H 0.542221 0.133572 0.096807 0.095 Uiso 1 1 calc R U . . .
C038 C 0.6881(12) 0.0470(9) 0.1247(5) 0.084(3) Uani 1 1 d . U . . .
H038 H 0.647219 0.012931 0.150936 0.100 Uiso 1 1 calc R U . . .
O35 O 0.6304(7) -0.0554(5) 0.3058(3) 0.077(2) Uani 1 1 d . U . . .
C02T C 0.7838(8) -0.1935(6) 0.3080(4) 0.060(2) Uani 1 1 d . U . . .
H7 H 0.817396 -0.249214 0.291131 0.090 Uiso 1 1 calc R U . . .
HF H 0.753303 -0.209851 0.345057 0.090 Uiso 1 1 calc R U . . .
HG H 0.846112 -0.163290 0.308755 0.090 Uiso 1 1 calc R U . . .
C03A C 0.4767(14) 0.0869(11) 0.3150(6) 0.134(6) Uani 1 1 d . U . . .
H03E H 0.401639 0.126376 0.300147 0.201 Uiso 1 1 calc R U . . .
H03F H 0.532285 0.123645 0.314521 0.201 Uiso 1 1 calc R U . . .
H03G H 0.461141 0.059920 0.352350 0.201 Uiso 1 1 calc R U . . .
C035 C 0.6862(10) -0.1309(7) 0.2765(4) 0.072(3) Uani 1 1 d . U . . .
H03H H 0.717658 -0.108238 0.240268 0.086 Uiso 1 1 calc R U . . .
H03I H 0.627525 -0.163154 0.271611 0.086 Uiso 1 1 calc R U . . .
C039 C 0.5309(10) 0.0114(8) 0.2810(4) 0.078(3) Uani 1 1 d . U . . .
H03J H 0.469805 -0.018728 0.276198 0.094 Uiso 1 1 calc R U . . .
H03K H 0.557117 0.038132 0.244717 0.094 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
Fe01 Fe02 2.6422(13) . ?
Fe01 Fe05 2.5474(14) . ?
Fe01 S008 2.1803(18) . ?
Fe01 C023 1.775(8) . ?
Fe01 C026 1.775(7) . ?
Fe01 C027 1.766(7) . ?
Fe02 Fe03 2.6408(14) . ?
Fe02 Fe04 2.6500(14) . ?
Fe02 Fe05 2.6209(15) . ?
Fe02 S008 2.196(2) . ?
Fe02 S009 2.2170(19) . ?
Fe02 C02B 1.781(8) . ?
Fe02 C02I 1.776(8) . ?
Fe03 Fe04 2.5550(14) . ?
Fe03 S009 2.196(2) . ?
Fe03 C02A 1.774(8) . ?
Fe03 C02J 1.765(7) . ?
Fe03 C02L 1.782(9) . ?
Fe04 S009 2.174(2) . ?
Fe04 C02G 1.776(8) . ?
Fe04 C02K 1.769(8) . ?
Fe04 C02O 1.773(9) . ?
Fe05 S008 2.175(2) . ?
Fe05 C02P 1.764(9) . ?
Fe05 C025 1.771(7) . ?
Fe05 C032 1.788(9) . ?
O16 C025 1.150(8) . ?
O19 C026 1.154(8) . ?
O20 C02J 1.147(8) . ?
O22 C027 1.140(8) . ?
O23 C02K 1.139(9) . ?
O25 C02B 1.181(9) . ?
O27 C023 1.150(9) . ?
O28 C02I 1.162(9) . ?
O29 C02A 1.152(9) . ?
O30 C02G 1.163(9) . ?
O31 C02P 1.154(10) . ?
O32 C02O 1.159(9) . ?
O33 C02L 1.164(10) . ?
O34 C032 1.144(10) . ?
K1 O1 2.930(4) . ?
K1 O2 2.774(4) . ?
K1 O3 2.842(4) . ?
K1 O4 3.002(4) . ?
K1 O5 2.801(4) . ?
K1 O6 3.010(4) . ?
K1 O7 2.996(4) . ?
K1 O8 2.739(4) . ?
K1 O9 2.836(4) . ?
K1 O10 2.824(4) . ?
K1 C01V 3.524(6) . ?
K1 C014 3.540(6) . ?
O1 C01D 1.427(7) . ?
O1 C014 1.362(7) . ?
O2 C1 1.422(7) . ?
O2 C01L 1.422(7) . ?
O3 C01C 1.433(7) . ?
O3 C2 1.427(8) . ?
O4 C01B 1.446(7) . ?
O4 C017 1.365(7) . ?
O5 C01K 1.420(7) . ?
O5 C01Q 1.406(8) . ?
O6 C01I 1.434(8) . ?
O6 C016 1.368(8) . ?
O7 C01G 1.411(8) . ?
O7 C013 1.363(7) . ?
O8 C01W 1.415(8) . ?
O8 C01X 1.427(8) . ?
O9 C01M 1.424(7) . ?
O9 C01N 1.428(7) . ?
O10 C01V 1.427(8) . ?
O10 C021 1.412(8) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C01K 1.500(10) . ?
C01A H01A 0.9500 . ?
C01A C01U 1.382(9) . ?
C01A C014 1.386(8) . ?
C01B H01B 0.9900 . ?
C01B H01C 0.9900 . ?
C01B C01C 1.494(9) . ?
C01C H01D 0.9900 . ?
C01C H01E 0.9900 . ?
C01D H01F 0.9900 . ?
C01D H01G 0.9900 . ?
C01D C021 1.502(9) . ?
C01E H01H 0.9500 . ?
C01E C01R 1.394(9) . ?
C01E C017 1.365(9) . ?
C01G H01I 0.9900 . ?
C01G H01J 0.9900 . ?
C01G C01L 1.484(9) . ?
C01I H01K 0.9900 . ?
C01I H01L 0.9900 . ?
C01I C01M 1.495(9) . ?
C01J H01M 0.9500 . ?
C01J C01S 1.364(10) . ?
C01J C019 1.398(9) . ?
C01K H01N 0.9900 . ?
C01K H01O 0.9900 . ?
C01L H01P 0.9900 . ?
C01L H01Q 0.9900 . ?
C01M H01R 0.9900 . ?
C01M H01S 0.9900 . ?
C01N H01T 0.9900 . ?
C01N H01U 0.9900 . ?
C01N C01Q 1.487(9) . ?
C01P H01V 0.9500 . ?
C01P C01S 1.388(9) . ?
C01P C016 1.383(9) . ?
C01Q H01W 0.9900 . ?
C01Q H01X 0.9900 . ?
C01R H01Y 0.9500 . ?
C01R C01U 1.370(9) . ?
C01S H01Z 0.9500 . ?
C01U H01 0.9500 . ?
C01V H1 0.9900 . ?
C01V H 0.9900 . ?
C01V C01W 1.509(10) . ?
C01W H2 0.9900 . ?
C01W HA 0.9900 . ?
C01X H3 0.9900 . ?
C01X HB 0.9900 . ?
C01X C2 1.486(9) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C013 C016 1.403(9) . ?
C013 C019 1.381(9) . ?
C014 C017 1.407(8) . ?
C019 H019 0.9500 . ?
C021 H02A 0.9900 . ?
C021 H02B 0.9900 . ?
K007 O11 2.828(5) . ?
K007 O12 2.774(5) . ?
K007 O13 2.991(5) . ?
K007 O14 2.835(4) . ?
K007 O15 2.921(5) . ?
K007 O17 2.849(5) . ?
K007 O18 2.916(5) . ?
K007 O21 2.880(5) . ?
K007 O24 2.841(5) . ?
K007 O26 2.752(5) . ?
K007 C01Z 3.529(7) . ?
O11 C02H 1.437(9) . ?
O11 C028 1.419(9) . ?
O12 C02E 1.423(8) . ?
O12 C02F 1.414(9) . ?
O13 C02C 1.421(9) . ?
O13 C020 1.361(8) . ?
O14 C024 1.359(10) . ?
O14 C029 1.443(9) . ?
O15 C01Z 1.375(9) . ?
O15 C02U 1.427(10) . ?
O17 C02D 1.424(9) . ?
O17 C02M 1.417(10) . ?
O18 C02R 1.386(10) . ?
O18 C02S 1.433(9) . ?
O21 C02N 1.422(10) . ?
O21 C036 1.447(12) . ?
O24 C02Q 1.437(10) . ?
O24 C02Z 1.419(11) . ?
O26 C02V 1.439(11) . ?
O26 C030 1.398(12) . ?
C01Z C02Y 1.396(11) . ?
C01Z C020 1.380(11) . ?
C02C H02C 0.9900 . ?
C02C H02D 0.9900 . ?
C02C C02Q 1.467(12) . ?
C02D H02E 0.9900 . ?
C02D H02F 0.9900 . ?
C02D C02S 1.469(13) . ?
C02E H02G 0.9900 . ?
C02E H02H 0.9900 . ?
C02E C028 1.489(10) . ?
C02F H02I 0.9900 . ?
C02F H02J 0.9900 . ?
C02F C02M 1.486(10) . ?
C02H H02K 0.9900 . ?
C02H H02L 0.9900 . ?
C02H C029 1.473(11) . ?
C02M H02M 0.9900 . ?
C02M H02N 0.9900 . ?
C02N H02O 0.9900 . ?
C02N H02P 0.9900 . ?
C02N C02U 1.458(13) . ?
C02Q H02Q 0.9900 . ?
C02Q H02R 0.9900 . ?
C02R C024 1.391(12) . ?
C02R C033 1.381(12) . ?
C02S H02S 0.9900 . ?
C02S H02T 0.9900 . ?
C02U H02U 0.9900 . ?
C02U H02V 0.9900 . ?
C02V H02W 0.9900 . ?
C02V H02X 0.9900 . ?
C02V C02Z 1.442(15) . ?
C02W H02Y 0.9500 . ?
C02W C020 1.374(11) . ?
C02W C031 1.422(14) . ?
C02X H02Z 0.9500 . ?
C02X C024 1.383(11) . ?
C02X C038 1.366(15) . ?
C02Y H02 0.9500 . ?
C02Y C034 1.393(15) . ?
C02Z H4 0.9900 . ?
C02Z HC 0.9900 . ?
C028 H5 0.9900 . ?
C028 HD 0.9900 . ?
C029 H6 0.9900 . ?
C029 HE 0.9900 . ?
C030 H03A 0.9900 . ?
C030 H03B 0.9900 . ?
C030 C036 1.456(15) . ?
C031 H031 0.9500 . ?
C031 C034 1.291(15) . ?
C033 H033 0.9500 . ?
C033 C037 1.434(15) . ?
C034 H034 0.9500 . ?
C036 H03C 0.9900 . ?
C036 H03D 0.9900 . ?
C037 H037 0.9500 . ?
C037 C038 1.302(16) . ?
C038 H038 0.9500 . ?
O35 C035 1.437(12) . ?
O35 C039 1.426(11) . ?
C02T H7 0.9800 . ?
C02T HF 0.9800 . ?
C02T HG 0.9800 . ?
C02T C035 1.464(13) . ?
C03A H03E 0.9800 . ?
C03A H03F 0.9800 . ?
C03A H03G 0.9800 . ?
C03A C039 1.508(17) . ?
C035 H03H 0.9900 . ?
C035 H03I 0.9900 . ?
C039 H03J 0.9900 . ?
C039 H03K 0.9900 . ?

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
Fe05 Fe01 Fe02 60.63(4) . . ?
S008 Fe01 Fe02 53.12(5) . . ?
S008 Fe01 Fe05 54.10(6) . . ?
C023 Fe01 Fe02 107.0(2) . . ?
C023 Fe01 Fe05 156.6(3) . . ?
C023 Fe01 S008 102.5(3) . . ?
C023 Fe01 C026 101.7(3) . . ?
C026 Fe01 Fe02 97.5(2) . . ?
C026 Fe01 Fe05 99.8(2) . . ?
C026 Fe01 S008 146.5(2) . . ?
C027 Fe01 Fe02 149.2(2) . . ?
C027 Fe01 Fe05 89.6(2) . . ?
C027 Fe01 S008 104.3(2) . . ?
C027 Fe01 C023 97.7(3) . . ?
C027 Fe01 C026 95.1(3) . . ?
Fe01 Fe02 Fe04 161.29(5) . . ?
Fe03 Fe02 Fe01 130.32(5) . . ?
Fe03 Fe02 Fe04 57.75(4) . . ?
Fe05 Fe02 Fe01 57.89(4) . . ?
Fe05 Fe02 Fe03 139.88(5) . . ?
Fe05 Fe02 Fe04 129.87(5) . . ?
S008 Fe02 Fe01 52.59(5) . . ?
S008 Fe02 Fe03 98.12(6) . . ?
S008 Fe02 Fe04 145.99(6) . . ?
S008 Fe02 Fe05 52.79(6) . . ?
S008 Fe02 S009 94.73(8) . . ?
S009 Fe02 Fe01 146.37(7) . . ?
S009 Fe02 Fe03 52.87(6) . . ?
S009 Fe02 Fe04 52.13(6) . . ?
S009 Fe02 Fe05 97.93(6) . . ?
C02B Fe02 Fe01 76.5(2) . . ?
C02B Fe02 Fe03 76.2(2) . . ?
C02B Fe02 Fe04 91.4(2) . . ?
C02B Fe02 Fe05 133.6(2) . . ?
C02B Fe02 S008 106.6(2) . . ?
C02B Fe02 S009 127.1(2) . . ?
C02I Fe02 Fe01 91.3(2) . . ?
C02I Fe02 Fe03 133.4(2) . . ?
C02I Fe02 Fe04 76.4(2) . . ?
C02I Fe02 Fe05 75.8(3) . . ?
C02I Fe02 S008 126.9(3) . . ?
C02I Fe02 S009 105.9(3) . . ?
C02I Fe02 C02B 98.8(4) . . ?
Fe04 Fe03 Fe02 61.30(4) . . ?
S009 Fe03 Fe02 53.61(5) . . ?
S009 Fe03 Fe04 53.82(6) . . ?
C02A Fe03 Fe02 108.5(2) . . ?
C02A Fe03 Fe04 90.5(2) . . ?
C02A Fe03 S009 144.0(2) . . ?
C02A Fe03 C02L 102.5(4) . . ?
C02J Fe03 Fe02 150.8(2) . . ?
C02J Fe03 Fe04 103.7(2) . . ?
C02J Fe03 S009 97.2(2) . . ?
C02J Fe03 C02A 95.8(3) . . ?
C02J Fe03 C02L 96.7(3) . . ?
C02L Fe03 Fe02 93.7(3) . . ?
C02L Fe03 Fe04 154.6(3) . . ?
C02L Fe03 S009 109.2(3) . . ?
Fe03 Fe04 Fe02 60.95(4) . . ?
S009 Fe04 Fe02 53.63(5) . . ?
S009 Fe04 Fe03 54.62(6) . . ?
C02G Fe04 Fe02 98.2(2) . . ?
C02G Fe04 Fe03 99.8(3) . . ?
C02G Fe04 S009 147.5(2) . . ?
C02K Fe04 Fe02 149.5(2) . . ?
C02K Fe04 Fe03 91.2(2) . . ?
C02K Fe04 S009 101.1(2) . . ?
C02K Fe04 C02G 98.9(4) . . ?
C02K Fe04 C02O 94.2(3) . . ?
C02O Fe04 Fe02 109.4(3) . . ?
C02O Fe04 Fe03 163.4(3) . . ?
C02O Fe04 S009 108.9(3) . . ?
C02O Fe04 C02G 94.9(4) . . ?
Fe01 Fe05 Fe02 61.47(4) . . ?
S008 Fe05 Fe01 54.30(5) . . ?
S008 Fe05 Fe02 53.52(6) . . ?
C02P Fe05 Fe01 102.3(3) . . ?
C02P Fe05 Fe02 148.9(3) . . ?
C02P Fe05 S008 95.4(3) . . ?
C02P Fe05 C025 96.7(3) . . ?
C02P Fe05 C032 95.7(4) . . ?
C025 Fe05 Fe01 89.1(2) . . ?
C025 Fe05 Fe02 108.5(2) . . ?
C025 Fe05 S008 143.2(2) . . ?
C025 Fe05 C032 104.0(4) . . ?
C032 Fe05 Fe01 156.4(3) . . ?
C032 Fe05 Fe02 95.4(3) . . ?
C032 Fe05 S008 109.2(3) . . ?
Fe01 S008 Fe02 74.29(6) . . ?
Fe05 S008 Fe01 71.60(6) . . ?
Fe05 S008 Fe02 73.69(7) . . ?
Fe03 S009 Fe02 73.52(7) . . ?
Fe04 S009 Fe02 74.24(6) . . ?
Fe04 S009 Fe03 71.57(7) . . ?
O29 C02A Fe03 175.3(7) . . ?
O25 C02B Fe02 174.0(7) . . ?
O30 C02G Fe04 177.8(7) . . ?
O28 C02I Fe02 173.1(8) . . ?
O20 C02J Fe03 179.2(7) . . ?
O23 C02K Fe04 177.5(7) . . ?
O33 C02L Fe03 176.2(8) . . ?
O32 C02O Fe04 173.4(8) . . ?
O31 C02P Fe05 177.7(8) . . ?
O27 C023 Fe01 174.7(7) . . ?
O16 C025 Fe05 176.9(6) . . ?
O19 C026 Fe01 178.6(6) . . ?
O22 C027 Fe01 179.3(7) . . ?
O34 C032 Fe05 177.1(9) . . ?
O1 K1 O4 50.76(11) . . ?
O1 K1 O6 97.08(12) . . ?
O1 K1 O7 86.55(12) . . ?
O1 K1 C01V 73.80(14) . . ?
O1 K1 C014 21.81(12) . . ?
O2 K1 O1 107.50(12) . . ?
O2 K1 O3 74.08(12) . . ?
O2 K1 O4 73.71(12) . . ?
O2 K1 O5 62.99(13) . . ?
O2 K1 O6 99.09(12) . . ?
O2 K1 O7 56.29(12) . . ?
O2 K1 O9 117.51(13) . . ?
O2 K1 O10 159.46(13) . . ?
O2 K1 C01V 177.74(15) . . ?
O2 K1 C014 85.71(13) . . ?
O3 K1 O1 101.04(12) . . ?
O3 K1 O4 55.88(11) . . ?
O3 K1 O6 161.82(13) . . ?
O3 K1 O7 129.50(12) . . ?
O3 K1 C01V 103.92(15) . . ?
O3 K1 C014 96.32(13) . . ?
O4 K1 O6 139.33(12) . . ?
O4 K1 C01V 106.13(14) . . ?
O4 K1 C014 40.53(12) . . ?
O5 K1 O1 169.44(13) . . ?
O5 K1 O3 72.57(12) . . ?
O5 K1 O4 119.59(12) . . ?
O5 K1 O6 89.29(12) . . ?
O5 K1 O7 91.18(12) . . ?
O5 K1 O9 60.86(13) . . ?
O5 K1 O10 133.03(14) . . ?
O5 K1 C01V 115.56(15) . . ?
O5 K1 C014 148.46(14) . . ?
O6 K1 C01V 82.50(15) . . ?
O6 K1 C014 99.99(13) . . ?
O7 K1 O4 98.11(12) . . ?
O7 K1 O6 49.94(12) . . ?
O7 K1 C01V 125.86(15) . . ?
O7 K1 C014 72.98(13) . . ?
O8 K1 O1 90.61(12) . . ?
O8 K1 O2 135.35(13) . . ?
O8 K1 O3 62.35(13) . . ?
O8 K1 O4 88.93(12) . . ?
O8 K1 O5 93.62(13) . . ?
O8 K1 O6 119.24(13) . . ?
O8 K1 O7 168.15(13) . . ?
O8 K1 O9 73.18(13) . . ?
O8 K1 O10 62.98(13) . . ?
O8 K1 C01V 42.47(15) . . ?
O8 K1 C014 107.42(13) . . ?
O9 K1 O1 129.70(12) . . ?
O9 K1 O3 111.52(12) . . ?
O9 K1 O4 161.95(12) . . ?
O9 K1 O6 56.09(12) . . ?
O9 K1 O7 99.92(12) . . ?
O9 K1 C01V 62.06(14) . . ?
O9 K1 C014 147.29(13) . . ?
O10 K1 O1 57.37(12) . . ?
O10 K1 O3 120.10(13) . . ?
O10 K1 O4 101.14(12) . . ?
O10 K1 O6 71.51(12) . . ?
O10 K1 O7 106.08(13) . . ?
O10 K1 O9 73.11(13) . . ?
O10 K1 C01V 22.73(15) . . ?
O10 K1 C014 78.28(14) . . ?
C01V K1 C014 95.61(15) . . ?
C01D O1 K1 109.2(4) . . ?
C014 O1 K1 105.1(3) . . ?
C014 O1 C01D 118.8(5) . . ?
C1 O2 K1 108.7(3) . . ?
C01L O2 K1 124.3(3) . . ?
C01L O2 C1 112.2(4) . . ?
C01C O3 K1 123.9(3) . . ?
C2 O3 K1 106.2(3) . . ?
C2 O3 C01C 112.6(4) . . ?
C01B O4 K1 110.9(3) . . ?
C017 O4 K1 103.3(3) . . ?
C017 O4 C01B 116.9(4) . . ?
C01K O5 K1 113.4(4) . . ?
C01Q O5 K1 117.7(3) . . ?
C01Q O5 C01K 113.2(5) . . ?
C01I O6 K1 108.4(3) . . ?
C016 O6 K1 104.2(3) . . ?
C016 O6 C01I 117.9(5) . . ?
C01G O7 K1 107.9(3) . . ?
C013 O7 K1 105.2(3) . . ?
C013 O7 C01G 119.1(5) . . ?
C01W O8 K1 115.6(4) . . ?
C01W O8 C01X 113.0(5) . . ?
C01X O8 K1 117.1(3) . . ?
C01M O9 K1 123.7(4) . . ?
C01M O9 C01N 113.5(5) . . ?
C01N O9 K1 108.7(3) . . ?
C01V O10 K1 107.4(4) . . ?
C021 O10 K1 121.0(4) . . ?
C021 O10 C01V 113.0(5) . . ?
O2 C1 H1A 109.1 . . ?
O2 C1 H1B 109.1 . . ?
O2 C1 C01K 112.6(5) . . ?
H1A C1 H1B 107.8 . . ?
C01K C1 H1A 109.1 . . ?
C01K C1 H1B 109.1 . . ?
C01U C01A H01A 120.0 . . ?
C01U C01A C014 120.0(6) . . ?
C014 C01A H01A 120.0 . . ?
O4 C01B H01B 110.5 . . ?
O4 C01B H01C 110.5 . . ?
O4 C01B C01C 105.9(5) . . ?
H01B C01B H01C 108.7 . . ?
C01C C01B H01B 110.5 . . ?
C01C C01B H01C 110.5 . . ?
O3 C01C C01B 108.7(5) . . ?
O3 C01C H01D 109.9 . . ?
O3 C01C H01E 109.9 . . ?
C01B C01C H01D 109.9 . . ?
C01B C01C H01E 109.9 . . ?
H01D C01C H01E 108.3 . . ?
O1 C01D H01F 110.5 . . ?
O1 C01D H01G 110.5 . . ?
O1 C01D C021 106.0(5) . . ?
H01F C01D H01G 108.7 . . ?
C021 C01D H01F 110.5 . . ?
C021 C01D H01G 110.5 . . ?
C01R C01E H01H 120.0 . . ?
C017 C01E H01H 120.0 . . ?
C017 C01E C01R 120.1(6) . . ?
O7 C01G H01I 110.4 . . ?
O7 C01G H01J 110.4 . . ?
O7 C01G C01L 106.6(5) . . ?
H01I C01G H01J 108.6 . . ?
C01L C01G H01I 110.4 . . ?
C01L C01G H01J 110.4 . . ?
O6 C01I H01K 110.4 . . ?
O6 C01I H01L 110.4 . . ?
O6 C01I C01M 106.5(5) . . ?
H01K C01I H01L 108.6 . . ?
C01M C01I H01K 110.4 . . ?
C01M C01I H01L 110.4 . . ?
C01S C01J H01M 119.6 . . ?
C01S C01J C019 120.7(6) . . ?
C019 C01J H01M 119.6 . . ?
O5 C01K C1 108.9(5) . . ?
O5 C01K H01N 109.9 . . ?
O5 C01K H01O 109.9 . . ?
C1 C01K H01N 109.9 . . ?
C1 C01K H01O 109.9 . . ?
H01N C01K H01O 108.3 . . ?
O2 C01L C01G 108.7(5) . . ?
O2 C01L H01P 110.0 . . ?
O2 C01L H01Q 110.0 . . ?
C01G C01L H01P 110.0 . . ?
C01G C01L H01Q 110.0 . . ?
H01P C01L H01Q 108.3 . . ?
O9 C01M C01I 108.0(5) . . ?
O9 C01M H01R 110.1 . . ?
O9 C01M H01S 110.1 . . ?
C01I C01M H01R 110.1 . . ?
C01I C01M H01S 110.1 . . ?
H01R C01M H01S 108.4 . . ?
O9 C01N H01T 109.2 . . ?
O9 C01N H01U 109.2 . . ?
O9 C01N C01Q 112.1(5) . . ?
H01T C01N H01U 107.9 . . ?
C01Q C01N H01T 109.2 . . ?
C01Q C01N H01U 109.2 . . ?
C01S C01P H01V 120.0 . . ?
C016 C01P H01V 120.0 . . ?
C016 C01P C01S 119.9(6) . . ?
O5 C01Q C01N 109.6(5) . . ?
O5 C01Q H01W 109.8 . . ?
O5 C01Q H01X 109.8 . . ?
C01N C01Q H01W 109.8 . . ?
C01N C01Q H01X 109.8 . . ?
H01W C01Q H01X 108.2 . . ?
C01E C01R H01Y 120.1 . . ?
C01U C01R C01E 119.9(6) . . ?
C01U C01R H01Y 120.1 . . ?
C01J C01S C01P 120.4(6) . . ?
C01J C01S H01Z 119.8 . . ?
C01P C01S H01Z 119.8 . . ?
C01A C01U H01 119.7 . . ?
C01R C01U C01A 120.7(6) . . ?
C01R C01U H01 119.7 . . ?
K1 C01V H1 158.7 . . ?
K1 C01V H 85.9 . . ?
O10 C01V K1 49.9(3) . . ?
O10 C01V H1 109.2 . . ?
O10 C01V H 109.2 . . ?
O10 C01V C01W 112.0(6) . . ?
H1 C01V H 107.9 . . ?
C01W C01V K1 80.0(3) . . ?
C01W C01V H1 109.2 . . ?
C01W C01V H 109.2 . . ?
O8 C01W C01V 109.2(5) . . ?
O8 C01W H2 109.8 . . ?
O8 C01W HA 109.8 . . ?
C01V C01W H2 109.8 . . ?
C01V C01W HA 109.8 . . ?
H2 C01W HA 108.3 . . ?
O8 C01X H3 109.9 . . ?
O8 C01X HB 109.9 . . ?
O8 C01X C2 108.8(5) . . ?
H3 C01X HB 108.3 . . ?
C2 C01X H3 109.9 . . ?
C2 C01X HB 109.9 . . ?
O3 C2 C01X 112.7(5) . . ?
O3 C2 H2A 109.1 . . ?
O3 C2 H2B 109.1 . . ?
C01X C2 H2A 109.1 . . ?
C01X C2 H2B 109.1 . . ?
H2A C2 H2B 107.8 . . ?
O7 C013 C016 114.4(6) . . ?
O7 C013 C019 125.4(6) . . ?
C019 C013 C016 120.2(6) . . ?
O1 C014 K1 53.0(3) . . ?
O1 C014 C01A 125.4(5) . . ?
O1 C014 C017 115.5(5) . . ?
C01A C014 K1 137.4(4) . . ?
C01A C014 C017 119.0(6) . . ?
C017 C014 K1 79.9(4) . . ?
O6 C016 C01P 125.8(6) . . ?
O6 C016 C013 114.6(5) . . ?
C01P C016 C013 119.5(6) . . ?
O4 C017 C01E 126.0(5) . . ?
O4 C017 C014 113.7(5) . . ?
C01E C017 C014 120.3(5) . . ?
C01J C019 H019 120.4 . . ?
C013 C019 C01J 119.1(6) . . ?
C013 C019 H019 120.4 . . ?
O10 C021 C01D 109.3(5) . . ?
O10 C021 H02A 109.8 . . ?
O10 C021 H02B 109.8 . . ?
C01D C021 H02A 109.8 . . ?
C01D C021 H02B 109.8 . . ?
H02A C021 H02B 108.3 . . ?
O11 K007 O13 109.72(14) . . ?
O11 K007 O14 57.48(14) . . ?
O11 K007 O15 73.24(13) . . ?
O11 K007 O17 117.27(14) . . ?
O11 K007 O18 101.36(14) . . ?
O11 K007 O21 72.39(16) . . ?
O11 K007 O24 161.74(17) . . ?
O11 K007 C01Z 71.25(16) . . ?
O12 K007 O11 61.45(14) . . ?
O12 K007 O13 170.76(14) . . ?
O12 K007 O14 91.49(14) . . ?
O12 K007 O15 121.45(15) . . ?
O12 K007 O17 60.96(15) . . ?
O12 K007 O18 89.92(14) . . ?
O12 K007 O21 74.79(14) . . ?
O12 K007 O24 133.93(15) . . ?
O12 K007 C01Z 130.48(17) . . ?
O13 K007 C01Z 40.28(17) . . ?
O14 K007 O13 85.25(14) . . ?
O14 K007 O15 93.80(14) . . ?
O14 K007 O17 101.87(14) . . ?
O14 K007 O18 51.80(14) . . ?
O14 K007 O21 128.02(17) . . ?
O14 K007 O24 107.64(17) . . ?
O14 K007 C01Z 74.10(15) . . ?
O15 K007 O13 50.37(14) . . ?
O15 K007 C01Z 22.15(16) . . ?
O17 K007 O13 128.17(15) . . ?
O17 K007 O15 164.17(14) . . ?
O17 K007 O18 56.55(15) . . ?
O17 K007 O21 113.15(17) . . ?
O17 K007 C01Z 167.20(19) . . ?
O18 K007 O13 94.81(14) . . ?
O18 K007 O15 135.85(15) . . ?
O18 K007 C01Z 113.85(17) . . ?
O21 K007 O13 100.46(14) . . ?
O21 K007 O15 56.82(15) . . ?
O21 K007 O18 164.68(15) . . ?
O21 K007 C01Z 77.96(18) . . ?
O24 K007 O13 55.27(14) . . ?
O24 K007 O15 99.19(15) . . ?
O24 K007 O17 74.04(15) . . ?
O24 K007 O18 72.14(16) . . ?
O24 K007 O21 117.95(17) . . ?
O24 K007 C01Z 95.37(18) . . ?
O26 K007 O11 132.52(19) . . ?
O26 K007 O12 94.00(15) . . ?
O26 K007 O13 90.54(15) . . ?
O26 K007 O14 170.00(19) . . ?
O26 K007 O15 90.47(16) . . ?
O26 K007 O17 73.71(16) . . ?
O26 K007 O18 119.77(18) . . ?
O26 K007 O21 61.7(2) . . ?
O26 K007 O24 62.7(2) . . ?
O26 K007 C01Z 108.21(17) . . ?
C02H O11 K007 119.7(4) . . ?
C028 O11 K007 108.4(4) . . ?
C028 O11 C02H 112.0(6) . . ?
C02E O12 K007 118.1(4) . . ?
C02F O12 K007 118.4(4) . . ?
C02F O12 C02E 112.1(5) . . ?
C02C O13 K007 111.3(4) . . ?
C020 O13 K007 104.1(4) . . ?
C020 O13 C02C 118.9(6) . . ?
C024 O14 K007 110.5(4) . . ?
C024 O14 C029 119.5(6) . . ?
C029 O14 K007 115.2(4) . . ?
C01Z O15 K007 104.7(4) . . ?
C01Z O15 C02U 120.3(6) . . ?
C02U O15 K007 110.5(4) . . ?
C02D O17 K007 121.6(4) . . ?
C02M O17 K007 107.9(4) . . ?
C02M O17 C02D 114.3(6) . . ?
C02R O18 K007 107.7(4) . . ?
C02R O18 C02S 119.3(6) . . ?
C02S O18 K007 112.2(5) . . ?
C02N O21 K007 120.0(5) . . ?
C02N O21 C036 114.3(7) . . ?
C036 O21 K007 105.4(5) . . ?
C02Q O24 K007 124.2(4) . . ?
C02Z O24 K007 106.4(5) . . ?
C02Z O24 C02Q 113.1(6) . . ?
C02V O26 K007 114.3(5) . . ?
C030 O26 K007 117.9(5) . . ?
C030 O26 C02V 112.9(7) . . ?
O15 C01Z K007 53.2(3) . . ?
O15 C01Z C02Y 124.8(9) . . ?
O15 C01Z C020 114.9(6) . . ?
C02Y C01Z K007 135.7(5) . . ?
C020 C01Z K007 80.7(4) . . ?
C020 C01Z C02Y 120.3(8) . . ?
O13 C02C H02C 110.3 . . ?
O13 C02C H02D 110.3 . . ?
O13 C02C C02Q 107.1(7) . . ?
H02C C02C H02D 108.6 . . ?
C02Q C02C H02C 110.3 . . ?
C02Q C02C H02D 110.3 . . ?
O17 C02D H02E 109.8 . . ?
O17 C02D H02F 109.8 . . ?
O17 C02D C02S 109.5(6) . . ?
H02E C02D H02F 108.2 . . ?
C02S C02D H02E 109.8 . . ?
C02S C02D H02F 109.8 . . ?
O12 C02E H02G 110.0 . . ?
O12 C02E H02H 110.0 . . ?
O12 C02E C028 108.4(5) . . ?
H02G C02E H02H 108.4 . . ?
C028 C02E H02G 110.0 . . ?
C028 C02E H02H 110.0 . . ?
O12 C02F H02I 110.0 . . ?
O12 C02F H02J 110.0 . . ?
O12 C02F C02M 108.2(6) . . ?
H02I C02F H02J 108.4 . . ?
C02M C02F H02I 110.0 . . ?
C02M C02F H02J 110.0 . . ?
O11 C02H H02K 109.9 . . ?
O11 C02H H02L 109.9 . . ?
O11 C02H C029 108.9(6) . . ?
H02K C02H H02L 108.3 . . ?
C029 C02H H02K 109.9 . . ?
C029 C02H H02L 109.9 . . ?
O17 C02M C02F 113.1(6) . . ?
O17 C02M H02M 109.0 . . ?
O17 C02M H02N 109.0 . . ?
C02F C02M H02M 109.0 . . ?
C02F C02M H02N 109.0 . . ?
H02M C02M H02N 107.8 . . ?
O21 C02N H02O 110.1 . . ?
O21 C02N H02P 110.1 . . ?
O21 C02N C02U 107.9(7) . . ?
H02O C02N H02P 108.4 . . ?
C02U C02N H02O 110.1 . . ?
C02U C02N H02P 110.1 . . ?
O24 C02Q C02C 107.9(6) . . ?
O24 C02Q H02Q 110.1 . . ?
O24 C02Q H02R 110.1 . . ?
C02C C02Q H02Q 110.1 . . ?
C02C C02Q H02R 110.1 . . ?
H02Q C02Q H02R 108.4 . . ?
O18 C02R C024 113.6(7) . . ?
C033 C02R O18 125.7(9) . . ?
C033 C02R C024 120.7(9) . . ?
O18 C02S C02D 106.9(6) . . ?
O18 C02S H02S 110.3 . . ?
O18 C02S H02T 110.3 . . ?
C02D C02S H02S 110.3 . . ?
C02D C02S H02T 110.3 . . ?
H02S C02S H02T 108.6 . . ?
O15 C02U C02N 108.0(7) . . ?
O15 C02U H02U 110.1 . . ?
O15 C02U H02V 110.1 . . ?
C02N C02U H02U 110.1 . . ?
C02N C02U H02V 110.1 . . ?
H02U C02U H02V 108.4 . . ?
O26 C02V H02W 109.4 . . ?
O26 C02V H02X 109.4 . . ?
O26 C02V C02Z 111.1(7) . . ?
H02W C02V H02X 108.0 . . ?
C02Z C02V H02W 109.4 . . ?
C02Z C02V H02X 109.4 . . ?
C020 C02W H02Y 121.2 . . ?
C020 C02W C031 117.7(10) . . ?
C031 C02W H02Y 121.2 . . ?
C024 C02X H02Z 120.2 . . ?
C038 C02X H02Z 120.2 . . ?
C038 C02X C024 119.7(11) . . ?
C01Z C02Y H02 121.4 . . ?
C034 C02Y C01Z 117.2(10) . . ?
C034 C02Y H02 121.4 . . ?
O24 C02Z C02V 112.9(7) . . ?
O24 C02Z H4 109.0 . . ?
O24 C02Z HC 109.0 . . ?
C02V C02Z H4 109.0 . . ?
C02V C02Z HC 109.0 . . ?
H4 C02Z HC 107.8 . . ?
O13 C020 C01Z 114.2(6) . . ?
O13 C020 C02W 125.2(8) . . ?
C02W C020 C01Z 120.6(8) . . ?
O14 C024 C02R 114.7(7) . . ?
O14 C024 C02X 125.6(9) . . ?
C02X C024 C02R 119.7(9) . . ?
O11 C028 C02E 113.7(6) . . ?
O11 C028 H5 108.8 . . ?
O11 C028 HD 108.8 . . ?
C02E C028 H5 108.8 . . ?
C02E C028 HD 108.8 . . ?
H5 C028 HD 107.7 . . ?
O14 C029 C02H 105.8(5) . . ?
O14 C029 H6 110.6 . . ?
O14 C029 HE 110.6 . . ?
C02H C029 H6 110.6 . . ?
C02H C029 HE 110.6 . . ?
H6 C029 HE 108.7 . . ?
O26 C030 H03A 109.8 . . ?
O26 C030 H03B 109.8 . . ?
O26 C030 C036 109.6(7) . . ?
H03A C030 H03B 108.2 . . ?
C036 C030 H03A 109.8 . . ?
C036 C030 H03B 109.8 . . ?
C02W C031 H031 119.4 . . ?
C034 C031 C02W 121.1(10) . . ?
C034 C031 H031 119.4 . . ?
C02R C033 H033 121.9 . . ?
C02R C033 C037 116.1(11) . . ?
C037 C033 H033 121.9 . . ?
C02Y C034 H034 118.5 . . ?
C031 C034 C02Y 123.0(10) . . ?
C031 C034 H034 118.5 . . ?
O21 C036 C030 113.6(8) . . ?
O21 C036 H03C 108.8 . . ?
O21 C036 H03D 108.8 . . ?
C030 C036 H03C 108.8 . . ?
C030 C036 H03D 108.8 . . ?
H03C C036 H03D 107.7 . . ?
C033 C037 H037 118.7 . . ?
C038 C037 C033 122.7(11) . . ?
C038 C037 H037 118.7 . . ?
C02X C038 H038 119.5 . . ?
C037 C038 C02X 121.1(11) . . ?
C037 C038 H038 119.5 . . ?
C039 O35 C035 114.9(7) . . ?
H7 C02T HF 109.5 . . ?
H7 C02T HG 109.5 . . ?
HF C02T HG 109.5 . . ?
C035 C02T H7 109.5 . . ?
C035 C02T HF 109.5 . . ?
C035 C02T HG 109.5 . . ?
H03E C03A H03F 109.5 . . ?
H03E C03A H03G 109.5 . . ?
H03F C03A H03G 109.5 . . ?
C039 C03A H03E 109.5 . . ?
C039 C03A H03F 109.5 . . ?
C039 C03A H03G 109.5 . . ?
O35 C035 C02T 107.7(8) . . ?
O35 C035 H03H 110.2 . . ?
O35 C035 H03I 110.2 . . ?
C02T C035 H03H 110.2 . . ?
C02T C035 H03I 110.2 . . ?
H03H C035 H03I 108.5 . . ?
O35 C039 C03A 111.2(9) . . ?
O35 C039 H03J 109.4 . . ?
O35 C039 H03K 109.4 . . ?
C03A C039 H03J 109.4 . . ?
C03A C039 H03K 109.4 . . ?
H03J C039 H03K 108.0 . . ?

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
K1 O1 C01D C021 -63.7(5) . . . . ?
K1 O1 C014 C01A -126.5(5) . . . . ?
K1 O1 C014 C017 53.0(5) . . . . ?
K1 O2 C1 C01K -55.3(5) . . . . ?
K1 O2 C01L C01G -29.1(7) . . . . ?
K1 O3 C01C C01B 33.2(6) . . . . ?
K1 O3 C2 C01X 57.4(6) . . . . ?
K1 O4 C01B C01C 61.6(5) . . . . ?
K1 O4 C017 C01E 126.7(6) . . . . ?
K1 O4 C017 C014 -52.9(5) . . . . ?
K1 O5 C01K C1 -41.2(5) . . . . ?
K1 O5 C01Q C01N 34.4(6) . . . . ?
K1 O6 C01I C01M 64.2(5) . . . . ?
K1 O6 C016 C01P 125.0(5) . . . . ?
K1 O6 C016 C013 -53.7(5) . . . . ?
K1 O7 C01G C01L -63.7(5) . . . . ?
K1 O7 C013 C016 52.8(5) . . . . ?
K1 O7 C013 C019 -125.7(5) . . . . ?
K1 O8 C01W C01V -41.4(6) . . . . ?
K1 O8 C01X C2 36.8(6) . . . . ?
K1 O9 C01M C01I 31.8(6) . . . . ?
K1 O9 C01N C01Q 57.2(5) . . . . ?
K1 O10 C01V C01W -54.2(6) . . . . ?
K1 O10 C021 C01D -32.3(7) . . . . ?
K1 C01V C01W O8 28.1(4) . . . . ?
K1 C014 C017 O4 42.0(4) . . . . ?
K1 C014 C017 C01E -137.7(5) . . . . ?
O1 C01D C021 O10 64.2(7) . . . . ?
O1 C014 C017 O4 1.6(7) . . . . ?
O1 C014 C017 C01E -178.1(5) . . . . ?
O2 C1 C01K O5 67.7(6) . . . . ?
O4 C01B C01C O3 -61.8(6) . . . . ?
O6 C01I C01M O9 -63.9(6) . . . . ?
O7 C01G C01L O2 62.4(6) . . . . ?
O7 C013 C016 O6 1.0(7) . . . . ?
O7 C013 C016 C01P -177.7(5) . . . . ?
O7 C013 C019 C01J 177.6(5) . . . . ?
O8 C01X C2 O3 -66.2(7) . . . . ?
O9 C01N C01Q O5 -63.2(6) . . . . ?
O10 C01V C01W O8 67.1(7) . . . . ?
C1 O2 C01L C01G -163.4(5) . . . . ?
C01A C014 C017 O4 -178.9(5) . . . . ?
C01A C014 C017 C01E 1.4(9) . . . . ?
C01B O4 C017 C01E 4.6(8) . . . . ?
C01B O4 C017 C014 -175.0(5) . . . . ?
C01C O3 C2 C01X -81.1(6) . . . . ?
C01D O1 C014 K1 122.5(5) . . . . ?
C01D O1 C014 C01A -3.9(8) . . . . ?
C01D O1 C014 C017 175.5(5) . . . . ?
C01E C01R C01U C01A 0.5(10) . . . . ?
C01G O7 C013 C016 173.8(5) . . . . ?
C01G O7 C013 C019 -4.7(8) . . . . ?
C01I O6 C016 C01P 4.8(8) . . . . ?
C01I O6 C016 C013 -173.9(5) . . . . ?
C01K O5 C01Q C01N 170.0(5) . . . . ?
C01L O2 C1 C01K 86.0(6) . . . . ?
C01M O9 C01N C01Q -84.5(6) . . . . ?
C01N O9 C01M C01I 167.0(5) . . . . ?
C01Q O5 C01K C1 -178.7(5) . . . . ?
C01R C01E C017 O4 178.9(6) . . . . ?
C01R C01E C017 C014 -1.5(9) . . . . ?
C01S C01J C019 C013 0.9(9) . . . . ?
C01S C01P C016 O6 -179.6(5) . . . . ?
C01S C01P C016 C013 -1.0(9) . . . . ?
C01U C01A C014 K1 107.5(7) . . . . ?
C01U C01A C014 O1 179.0(5) . . . . ?
C01U C01A C014 C017 -0.4(9) . . . . ?
C01V O10 C021 C01D -161.6(5) . . . . ?
C01W O8 C01X C2 174.9(5) . . . . ?
C01X O8 C01W C01V 179.9(5) . . . . ?
C2 O3 C01C C01B 163.2(5) . . . . ?
C013 O7 C01G C01L 176.6(5) . . . . ?
C014 O1 C01D C021 175.8(5) . . . . ?
C014 C01A C01U C01R -0.5(9) . . . . ?
C016 O6 C01I C01M -177.8(5) . . . . ?
C016 C01P C01S C01J 1.1(9) . . . . ?
C016 C013 C019 C01J -0.8(9) . . . . ?
C017 O4 C01B C01C 179.7(5) . . . . ?
C017 C01E C01R C01U 0.5(10) . . . . ?
C019 C01J C01S C01P -1.1(9) . . . . ?
C019 C013 C016 O6 179.6(5) . . . . ?
C019 C013 C016 C01P 0.9(9) . . . . ?
C021 O10 C01V K1 136.0(5) . . . . ?
C021 O10 C01V C01W 81.8(7) . . . . ?
K007 O11 C02H C029 -38.6(7) . . . . ?
K007 O11 C028 C02E -55.9(6) . . . . ?
K007 O12 C02E C028 -34.9(7) . . . . ?
K007 O12 C02F C02M 36.0(7) . . . . ?
K007 O13 C02C C02Q -62.2(6) . . . . ?
K007 O13 C020 C01Z 51.0(6) . . . . ?
K007 O13 C020 C02W -126.8(7) . . . . ?
K007 O14 C024 C02R 49.4(7) . . . . ?
K007 O14 C024 C02X -131.6(7) . . . . ?
K007 O14 C029 C02H -58.4(6) . . . . ?
K007 O15 C01Z C02Y 124.6(7) . . . . ?
K007 O15 C01Z C020 -55.3(6) . . . . ?
K007 O15 C02U C02N 63.2(7) . . . . ?
K007 O17 C02D C02S 32.2(8) . . . . ?
K007 O17 C02M C02F 56.8(7) . . . . ?
K007 O18 C02R C024 -47.6(7) . . . . ?
K007 O18 C02R C033 133.8(7) . . . . ?
K007 O18 C02S C02D 61.3(7) . . . . ?
K007 O21 C02N C02U 35.9(9) . . . . ?
K007 O21 C036 C030 55.6(9) . . . . ?
K007 O24 C02Q C02C -32.2(9) . . . . ?
K007 O24 C02Z C02V -56.1(8) . . . . ?
K007 O26 C02V C02Z -38.6(9) . . . . ?
K007 O26 C030 C036 38.0(9) . . . . ?
K007 C01Z C02Y C034 -107.5(10) . . . . ?
K007 C01Z C020 O13 -40.3(5) . . . . ?
K007 C01Z C020 C02W 137.5(7) . . . . ?
O11 C02H C029 O14 61.7(7) . . . . ?
O12 C02E C028 O11 62.7(8) . . . . ?
O12 C02F C02M O17 -64.2(8) . . . . ?
O13 C02C C02Q O24 61.3(8) . . . . ?
O15 C01Z C02Y C034 -178.1(7) . . . . ?
O15 C01Z C020 O13 1.5(9) . . . . ?
O15 C01Z C020 C02W 179.4(6) . . . . ?
O17 C02D C02S O18 -60.8(8) . . . . ?
O18 C02R C024 O14 0.7(9) . . . . ?
O18 C02R C024 C02X -178.3(6) . . . . ?
O18 C02R C033 C037 178.4(7) . . . . ?
O21 C02N C02U O15 -65.6(8) . . . . ?
O26 C02V C02Z O24 67.4(10) . . . . ?
O26 C030 C036 O21 -66.0(11) . . . . ?
C01Z O15 C02U C02N -174.7(6) . . . . ?
C01Z C02Y C034 C031 -1.7(14) . . . . ?
C02C O13 C020 C01Z 175.5(6) . . . . ?
C02C O13 C020 C02W -2.2(10) . . . . ?
C02D O17 C02M C02F -81.7(8) . . . . ?
C02E O12 C02F C02M 178.9(6) . . . . ?
C02F O12 C02E C028 -178.0(6) . . . . ?
C02H O11 C028 C02E 78.2(7) . . . . ?
C02M O17 C02D C02S 164.5(6) . . . . ?
C02N O21 C036 C030 -78.3(10) . . . . ?
C02Q O24 C02Z C02V 83.6(9) . . . . ?
C02R O18 C02S C02D -171.4(6) . . . . ?
C02R C033 C037 C038 -0.4(14) . . . . ?
C02S O18 C02R C024 -177.1(6) . . . . ?
C02S O18 C02R C033 4.4(11) . . . . ?
C02U O15 C01Z K007 -124.9(6) . . . . ?
C02U O15 C01Z C02Y -0.3(10) . . . . ?
C02U O15 C01Z C020 179.8(6) . . . . ?
C02V O26 C030 C036 174.7(8) . . . . ?
C02W C031 C034 C02Y 0.3(16) . . . . ?
C02Y C01Z C020 O13 -178.4(6) . . . . ?
C02Y C01Z C020 C02W -0.5(11) . . . . ?
C02Z O24 C02Q C02C -163.6(8) . . . . ?
C020 O13 C02C C02Q 176.9(6) . . . . ?
C020 C01Z C02Y C034 1.8(11) . . . . ?
C020 C02W C031 C034 1.1(13) . . . . ?
C024 O14 C029 C02H 166.3(6) . . . . ?
C024 C02R C033 C037 -0.1(12) . . . . ?
C024 C02X C038 C037 -0.3(14) . . . . ?
C028 O11 C02H C029 -167.1(6) . . . . ?
C029 O14 C024 C02R -173.3(6) . . . . ?
C029 O14 C024 C02X 5.7(10) . . . . ?
C030 O26 C02V C02Z -177.0(7) . . . . ?
C031 C02W C020 O13 176.7(7) . . . . ?
C031 C02W C020 C01Z -0.9(11) . . . . ?
C033 C02R C024 O14 179.3(7) . . . . ?
C033 C02R C024 C02X 0.3(11) . . . . ?
C033 C037 C038 C02X 0.5(15) . . . . ?
C036 O21 C02N C02U 162.6(8) . . . . ?
C038 C02X C024 O14 -179.1(7) . . . . ?
C038 C02X C024 C02R -0.2(12) . . . . ?
C035 O35 C039 C03A 179.0(11) . . . . ?
C039 O35 C035 C02T -178.6(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.845
_oxdiff_exptl_absorpt_empirical_full_min 0.663
