# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1544150'
_audit_update_record             
;
2017-04-15 deposited with the CCDC.
2017-06-22 downloaded from the CCDC.
;

_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            'C13 H5 Fe2 K O7 S'
_chemical_formula_weight         456.03

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'

_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+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, z'

_cell_length_a                   20.059(5)
_cell_length_b                   12.787(3)
_cell_length_c                   12.502(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3206.8(14)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3204
_cell_measurement_theta_min      3.00
_cell_measurement_theta_max      25.0

_exptl_crystal_description       needle
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.889
_exptl_crystal_F_000             1808
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    2.231
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.516
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_process_details   
;
T. Higashi (2001). The Rigaku Corporation, Tokyo, Japan.
;

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine focus sealed tube'
_diffrn_measurement_device_type  'Rigaku SCX-Mini with Mercury 2+ CCD'
_diffrn_measurement_method       ω-scans
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21870
_diffrn_reflns_av_unetI/netI     0.0472
_diffrn_reflns_av_R_equivalents  0.0812
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.053
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             2949
_reflns_number_gt                2415
_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       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'

_computing_structure_solution    
;

Sir2004.  Burla M.C., Caliandro, R., Camalli M., Carrozzini, B., Cascarano G.L., 
De Caro, L., Giacovazzo C., Polidori G., Spagna R. 
;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    'XP SHELXTL/PC, Siemens Analytical'
_computing_publication_material  'XP SHELXTL/PC, Siemens Analytical'







_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)+(0.0564P)²+1.1838P] 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         2949
_refine_ls_number_parameters     235
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0411
_refine_ls_wR_factor_ref         0.1046
_refine_ls_wR_factor_gt          0.0975
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.0861(2) 0.250000 0.1325(4) 0.0195(11) Uani 1 2 d S T P . .
C2 C 0.05206(17) 0.1555(3) 0.1219(3) 0.0193(8) Uani 1 1 d . . . . .
H2 H 0.075081 0.091082 0.129845 0.023 Uiso 1 1 calc R U . . .
C3 C -0.01573(19) 0.1563(3) 0.0995(3) 0.0258(9) Uani 1 1 d . . . . .
H3 H -0.039157 0.092113 0.092427 0.031 Uiso 1 1 calc R U . . .
C4 C -0.0494(3) 0.250000 0.0876(4) 0.0251(12) Uani 1 2 d S T P . .
H4 H -0.095599 0.249999 0.071107 0.030 Uiso 1 2 calc R U P . .
C5 C 0.14082(18) 0.1283(3) 0.3384(3) 0.0209(8) Uani 1 1 d . . . . .
C6 C 0.24386(17) 0.0372(3) 0.2011(3) 0.0241(9) Uani 1 1 d . . . . .
C7 C 0.2913(2) 0.250000 0.2336(4) 0.0201(12) Uani 1 2 d S T P . .
C8 C 0.26878(17) 0.1298(3) 0.3894(3) 0.0201(8) Uani 1 1 d . . . . .
C9 C -0.1042(2) 0.250000 0.6045(4) 0.0187(11) Uani 1 2 d S T P . .
C10 C -0.13894(17) 0.1557(3) 0.6008(3) 0.0205(8) Uani 1 1 d . . . . .
H10 H -0.115400 0.091255 0.601745 0.025 Uiso 1 1 calc R U . . .
C11 C -0.20790(17) 0.1563(3) 0.5958(3) 0.0209(8) Uani 1 1 d . . . . .
H11 H -0.231550 0.091973 0.593949 0.025 Uiso 1 1 calc R U . . .
C12 C -0.2428(2) 0.250000 0.5936(4) 0.0207(11) Uani 1 2 d S T P . .
H12 H -0.290139 0.250000 0.590506 0.025 Uiso 1 2 calc R U P . .
C13 C -0.04011(17) 0.1297(3) 0.8012(3) 0.0192(8) Uani 1 1 d . . . . .
C14 C 0.09027(17) 0.1137(3) 0.8305(3) 0.0223(9) Uani 1 1 d . . . . .
C15 C 0.1055(2) 0.250000 0.6824(4) 0.0218(12) Uani 1 2 d S T P . .
Fe1 Fe 0.22058(2) 0.15222(4) 0.27389(4) 0.01709(17) Uani 1 1 d . . . . .
Fe2 Fe 0.03597(2) 0.15123(4) 0.72552(4) 0.01704(17) Uani 1 1 d . . . . .
K1 K 0.47367(5) 0.250000 0.15428(9) 0.0203(3) Uani 1 2 d S T P . .
K2 K 0.29267(5) 0.250000 0.65385(9) 0.0194(3) Uani 1 2 d S T P . .
O1 O 0.08997(12) 0.1184(2) 0.3792(2) 0.0293(7) Uani 1 1 d . . . . .
O2 O 0.26033(13) -0.0379(2) 0.1593(2) 0.0337(7) Uani 1 1 d . . . . .
O3 O 0.34796(17) 0.250000 0.2075(3) 0.0256(9) Uani 1 2 d S T P . .
O4 O 0.30171(12) 0.1210(2) 0.4646(2) 0.0264(6) Uani 1 1 d . . . . .
O5 O 0.43843(13) 0.0392(2) 0.1017(2) 0.0311(7) Uani 1 1 d . . . . .
O6 O -0.08864(11) 0.1195(2) 0.8488(2) 0.0248(6) Uani 1 1 d . . . . .
O7 O 0.12640(13) 0.0886(2) 0.8966(2) 0.0327(7) Uani 1 1 d . . . . .
O8 O 0.16193(16) 0.250000 0.6536(3) 0.0273(9) Uani 1 2 d S T P . .
S1 S 0.17538(6) 0.250000 0.14109(11) 0.0188(3) Uani 1 2 d S T P . .
S2 S -0.01513(6) 0.250000 0.59912(10) 0.0185(3) Uani 1 2 d S T P . .
C16 C 0.44823(17) -0.0375(3) 0.1477(3) 0.0214(8) Uani 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
C1 C2 1.394(4) 8_565 ?
C1 C2 1.394(4) . ?
C1 S1 1.793(5) . ?
C1 K1 3.492(5) 6_556 ?
C2 C3 1.388(5) . ?
C2 K1 3.430(4) 6_556 ?
C2 H2 0.9500 . ?
C3 C4 1.383(5) . ?
C3 K1 3.310(4) 6_556 ?
C3 H3 0.9500 . ?
C4 K1 3.260(6) 6_556 ?
C4 H4 0.9500 . ?
C5 O1 1.147(4) . ?
C5 Fe1 1.818(4) . ?
C6 O2 1.142(4) . ?
C6 Fe1 1.791(4) . ?
C7 O3 1.183(6) . ?
C7 Fe1 1.957(4) 8_565 ?
C7 Fe1 1.957(4) . ?
C8 O4 1.155(4) . ?
C8 Fe1 1.761(4) . ?
C9 C10 1.393(4) . ?
C9 C10 1.393(4) 8_565 ?
C9 S2 1.788(5) . ?
C10 C11 1.385(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.388(4) . ?
C11 K2 3.351(4) 6_557 ?
C11 H11 0.9500 . ?
C12 K2 3.237(5) 6_557 ?
C12 H12 0.9500 . ?
C13 O6 1.149(4) . ?
C13 Fe2 1.816(4) . ?
C14 O7 1.145(4) . ?
C14 Fe2 1.772(4) . ?
C15 O8 1.187(6) . ?
C15 Fe2 1.958(4) 8_565 ?
C15 Fe2 1.958(4) . ?
Fe1 S1 2.2676(13) . ?
Fe1 Fe1 2.5006(11) 8_565 ?
Fe2 C16 1.778(4) 2 ?
Fe2 S2 2.2679(12) . ?
Fe2 Fe2 2.5260(11) 8_565 ?
K1 O3 2.608(4) . ?
K1 O5 2.864(3) 8_565 ?
K1 O5 2.864(3) . ?
K1 O1 2.907(3) 3 ?
K1 O1 2.907(3) 6_656 ?
K1 S2 3.1760(19) 6_656 ?
K2 O8 2.622(4) . ?
K2 O4 2.890(3) . ?
K2 O4 2.890(3) 8_565 ?
K2 O6 2.907(3) 3_556 ?
K2 O6 2.907(3) 6_657 ?
K2 O2 2.914(3) 2 ?
K2 O2 2.914(3) 7_666 ?
O5 C16 1.153(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C2 120.1(4) 8_565 . ?
C2 C1 S1 119.7(2) 8_565 . ?
C2 C1 S1 119.7(2) . . ?
C2 C1 K1 75.9(3) 8_565 6_556 ?
C2 C1 K1 75.9(3) . 6_556 ?
S1 C1 K1 126.8(2) . 6_556 ?
C3 C2 C1 119.6(3) . . ?
C3 C2 K1 73.3(2) . 6_556 ?
C1 C2 K1 80.9(3) . 6_556 ?
C3 C2 H2 120.2 . . ?
C1 C2 H2 120.2 . . ?
K1 C2 H2 116.3 6_556 . ?
C4 C3 C2 120.4(4) . . ?
C4 C3 K1 75.9(3) . 6_556 ?
C2 C3 K1 83.0(2) . 6_556 ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
K1 C3 H3 111.6 6_556 . ?
C3 C4 C3 120.1(5) 8_565 . ?
C3 C4 K1 79.9(3) 8_565 6_556 ?
C3 C4 K1 79.9(3) . 6_556 ?
C3 C4 H4 120.0 8_565 . ?
C3 C4 H4 120.0 . . ?
K1 C4 H4 110.6 6_556 . ?
O1 C5 Fe1 176.7(3) . . ?
O2 C6 Fe1 176.5(3) . . ?
O3 C7 Fe1 140.15(10) . 8_565 ?
O3 C7 Fe1 140.16(10) . . ?
Fe1 C7 Fe1 79.4(2) 8_565 . ?
O4 C8 Fe1 176.0(3) . . ?
C10 C9 C10 119.9(5) . 8_565 ?
C10 C9 S2 119.9(2) . . ?
C10 C9 S2 119.9(2) 8_565 . ?
C11 C10 C9 119.7(3) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C10 C11 C12 120.7(3) . . ?
C10 C11 K2 87.5(2) . 6_557 ?
C12 C11 K2 73.3(3) . 6_557 ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
K2 C11 H11 109.5 6_557 . ?
C11 C12 C11 119.3(5) 8_565 . ?
C11 C12 K2 82.5(3) 8_565 6_557 ?
C11 C12 K2 82.5(3) . 6_557 ?
C11 C12 H12 120.3 8_565 . ?
C11 C12 H12 120.3 . . ?
K2 C12 H12 105.0 6_557 . ?
O6 C13 Fe2 177.8(3) . . ?
O7 C14 Fe2 178.4(3) . . ?
O8 C15 Fe2 139.71(10) . 8_565 ?
O8 C15 Fe2 139.71(10) . . ?
Fe2 C15 Fe2 80.34(19) 8_565 . ?
C8 Fe1 C6 98.01(16) . . ?
C8 Fe1 C5 95.28(16) . . ?
C6 Fe1 C5 108.47(16) . . ?
C8 Fe1 C7 85.26(18) . . ?
C6 Fe1 C7 101.82(17) . . ?
C5 Fe1 C7 149.29(15) . . ?
C8 Fe1 S1 155.46(12) . . ?
C6 Fe1 S1 100.66(12) . . ?
C5 Fe1 S1 93.77(11) . . ?
C7 Fe1 S1 75.46(13) . . ?
C8 Fe1 Fe1 99.39(11) . 8_565 ?
C6 Fe1 Fe1 145.19(12) . 8_565 ?
C5 Fe1 Fe1 99.68(11) . 8_565 ?
C7 Fe1 Fe1 50.29(10) . 8_565 ?
S1 Fe1 Fe1 56.54(2) . 8_565 ?
C14 Fe2 C16 94.23(17) . 2 ?
C14 Fe2 C13 95.16(16) . . ?
C16 Fe2 C13 108.11(16) 2 . ?
C14 Fe2 C15 86.60(18) . . ?
C16 Fe2 C15 104.46(16) 2 . ?
C13 Fe2 C15 147.14(16) . . ?
C14 Fe2 S2 160.90(12) . . ?
C16 Fe2 S2 98.91(12) 2 . ?
C13 Fe2 S2 93.86(12) . . ?
C15 Fe2 S2 76.76(14) . . ?
C14 Fe2 Fe2 105.73(12) . 8_565 ?
C16 Fe2 Fe2 144.87(12) 2 8_565 ?
C13 Fe2 Fe2 98.71(11) . 8_565 ?
C15 Fe2 Fe2 49.83(10) . 8_565 ?
S2 Fe2 Fe2 56.16(2) . 8_565 ?
O3 K1 O5 79.62(6) . 8_565 ?
O3 K1 O5 79.62(6) . . ?
O5 K1 O5 140.62(12) 8_565 . ?
O3 K1 O1 144.37(5) . 3 ?
O5 K1 O1 67.66(7) 8_565 3 ?
O5 K1 O1 135.24(8) . 3 ?
O3 K1 O1 144.37(5) . 6_656 ?
O5 K1 O1 135.24(8) 8_565 6_656 ?
O5 K1 O1 67.66(7) . 6_656 ?
O1 K1 O1 70.75(11) 3 6_656 ?
O3 K1 S2 108.83(9) . 6_656 ?
O5 K1 S2 77.80(6) 8_565 6_656 ?
O5 K1 S2 77.80(6) . 6_656 ?
O1 K1 S2 78.44(6) 3 6_656 ?
O1 K1 S2 78.44(6) 6_656 6_656 ?
O3 K1 C4 67.08(12) . 6_656 ?
O5 K1 C4 101.08(7) 8_565 6_656 ?
O5 K1 C4 101.08(7) . 6_656 ?
O1 K1 C4 104.85(10) 3 6_656 ?
O1 K1 C4 104.85(10) 6_656 6_656 ?
S2 K1 C4 175.91(10) 6_656 6_656 ?
O3 K1 C3 79.92(10) . 3 ?
O5 K1 C3 83.59(9) 8_565 3 ?
O5 K1 C3 124.75(9) . 3 ?
O1 K1 C3 82.69(9) 3 3 ?
O1 K1 C3 106.97(9) 6_656 3 ?
S2 K1 C3 157.38(7) 6_656 3 ?
C4 K1 C3 24.29(8) 6_656 3 ?
O3 K1 C3 79.92(10) . 6_656 ?
O5 K1 C3 124.75(9) 8_565 6_656 ?
O5 K1 C3 83.59(9) . 6_656 ?
O1 K1 C3 106.97(9) 3 6_656 ?
O1 K1 C3 82.69(9) 6_656 6_656 ?
S2 K1 C3 157.38(7) 6_656 6_656 ?
C4 K1 C3 24.29(8) 6_656 6_656 ?
C3 K1 C3 42.44(13) 3 6_656 ?
O3 K1 C2 103.60(10) . 3 ?
O5 K1 C2 88.21(8) 8_565 3 ?
O5 K1 C2 129.19(8) . 3 ?
O1 K1 C2 62.98(8) 3 3 ?
O1 K1 C2 87.33(8) 6_656 3 ?
S2 K1 C2 141.40(7) 6_656 3 ?
C4 K1 C2 42.03(10) 6_656 3 ?
C3 K1 C2 23.69(9) 3 3 ?
C3 K1 C2 48.64(9) 6_656 3 ?
O3 K1 C2 103.60(10) . 6_656 ?
O5 K1 C2 129.19(8) 8_565 6_656 ?
O5 K1 C2 88.21(8) . 6_656 ?
O1 K1 C2 87.33(8) 3 6_656 ?
O1 K1 C2 62.98(8) 6_656 6_656 ?
S2 K1 C2 141.40(7) 6_656 6_656 ?
C4 K1 C2 42.03(10) 6_656 6_656 ?
C3 K1 C2 48.64(9) 3 6_656 ?
C3 K1 C2 23.69(9) 6_656 6_656 ?
C2 K1 C2 41.24(11) 3 6_656 ?
O3 K1 C1 115.47(12) . 6_656 ?
O5 K1 C1 109.54(6) 8_565 6_656 ?
O5 K1 C1 109.55(6) . 6_656 ?
O1 K1 C1 65.89(8) 3 6_656 ?
O1 K1 C1 65.89(8) 6_656 6_656 ?
S2 K1 C1 135.70(9) 6_656 6_656 ?
C4 K1 C1 48.39(12) 6_656 6_656 ?
C3 K1 C1 41.29(9) 3 6_656 ?
C3 K1 C1 41.29(9) 6_656 6_656 ?
C2 K1 C1 23.22(7) 3 6_656 ?
C2 K1 C1 23.22(7) 6_656 6_656 ?
O8 K2 O4 93.54(9) . . ?
O8 K2 O4 93.54(9) . 8_565 ?
O4 K2 O4 69.62(11) . 8_565 ?
O8 K2 O6 144.97(5) . 3_556 ?
O4 K2 O6 105.49(8) . 3_556 ?
O4 K2 O6 67.16(7) 8_565 3_556 ?
O8 K2 O6 144.97(5) . 6_657 ?
O4 K2 O6 67.16(7) . 6_657 ?
O4 K2 O6 105.49(8) 8_565 6_657 ?
O6 K2 O6 70.03(10) 3_556 6_657 ?
O8 K2 O2 68.61(5) . 2 ?
O4 K2 O2 60.71(8) . 2 ?
O4 K2 O2 124.99(8) 8_565 2 ?
O6 K2 O2 146.42(8) 3_556 2 ?
O6 K2 O2 76.40(7) 6_657 2 ?
O8 K2 O2 68.61(5) . 7_666 ?
O4 K2 O2 125.00(8) . 7_666 ?
O4 K2 O2 60.71(8) 8_565 7_666 ?
O6 K2 O2 76.40(7) 3_556 7_666 ?
O6 K2 O2 146.42(8) 6_657 7_666 ?
O2 K2 O2 137.12(11) 2 7_666 ?
O8 K2 C12 77.37(13) . 6_657 ?
O4 K2 C12 144.33(6) . 6_657 ?
O4 K2 C12 144.33(6) 8_565 6_657 ?
O6 K2 C12 101.01(9) 3_556 6_657 ?
O6 K2 C12 101.01(9) 6_657 6_657 ?
O2 K2 C12 84.08(7) 2 6_657 ?
O2 K2 C12 84.08(7) 7_666 6_657 ?
O8 K2 C11 89.88(11) . 3_556 ?
O4 K2 C11 165.65(8) . 3_556 ?
O4 K2 C11 124.10(8) 8_565 3_556 ?
O6 K2 C11 78.94(8) 3_556 3_556 ?
O6 K2 C11 102.61(9) 6_657 3_556 ?
O2 K2 C11 108.03(9) 2 3_556 ?
O2 K2 C11 69.15(8) 7_666 3_556 ?
C12 K2 C11 24.24(7) 6_657 3_556 ?
O8 K2 C11 89.88(11) . 6_657 ?
O4 K2 C11 124.10(8) . 6_657 ?
O4 K2 C11 165.65(8) 8_565 6_657 ?
O6 K2 C11 102.61(9) 3_556 6_657 ?
O6 K2 C11 78.94(8) 6_657 6_657 ?
O2 K2 C11 69.15(8) 2 6_657 ?
O2 K2 C11 108.03(9) 7_666 6_657 ?
C12 K2 C11 24.24(7) 6_657 6_657 ?
C11 K2 C11 41.89(12) 3_556 6_657 ?
C5 O1 K1 125.8(2) . 6_556 ?
C6 O2 K2 133.4(3) . 2_554 ?
C7 O3 K1 178.8(4) . . ?
C8 O4 K2 125.1(2) . . ?
C16 O5 K1 130.1(3) . . ?
C13 O6 K2 128.6(2) . 6_557 ?
C15 O8 K2 162.3(4) . . ?
C1 S1 Fe1 116.29(14) . . ?
C1 S1 Fe1 116.29(14) . 8_565 ?
Fe1 S1 Fe1 66.92(5) . 8_565 ?
C9 S2 Fe2 115.17(14) . 8_565 ?
C9 S2 Fe2 115.17(14) . . ?
Fe2 S2 Fe2 67.69(5) 8_565 . ?
C9 S2 K1 88.11(17) . 6_556 ?
Fe2 S2 K1 136.64(4) 8_565 6_556 ?
Fe2 S2 K1 136.64(4) . 6_556 ?
O5 C16 Fe2 176.6(3) . 2_554 ?

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
C2 C1 C2 C3 0.7(7) 8_565 . . . ?
S1 C1 C2 C3 -170.6(3) . . . . ?
K1 C1 C2 C3 64.8(3) 6_556 . . . ?
C2 C1 C2 K1 -64.1(5) 8_565 . . 6_556 ?
S1 C1 C2 K1 124.6(3) . . . 6_556 ?
C1 C2 C3 C4 0.2(6) . . . . ?
K1 C2 C3 C4 69.1(4) 6_556 . . . ?
C1 C2 C3 K1 -68.9(4) . . . 6_556 ?
C2 C3 C4 C3 -1.0(8) . . . 8_565 ?
K1 C3 C4 C3 71.9(5) 6_556 . . 8_565 ?
C2 C3 C4 K1 -73.0(4) . . . 6_556 ?
C10 C9 C10 C11 -1.4(7) 8_565 . . . ?
S2 C9 C10 C11 -174.5(3) . . . . ?
C9 C10 C11 C12 0.5(6) . . . . ?
C9 C10 C11 K2 -68.3(4) . . . 6_557 ?
C10 C11 C12 C11 0.3(7) . . . 8_565 ?
K2 C11 C12 C11 77.0(4) 6_557 . . 8_565 ?
C10 C11 C12 K2 -76.7(4) . . . 6_557 ?
Fe2 C15 O8 K2 85.9(6) 8_565 . . . ?
Fe2 C15 O8 K2 -85.9(6) . . . . ?
C2 C1 S1 Fe1 132.3(3) 8_565 . . . ?
C2 C1 S1 Fe1 -56.4(4) . . . . ?
K1 C1 S1 Fe1 37.95(6) 6_556 . . . ?
C2 C1 S1 Fe1 56.4(4) 8_565 . . 8_565 ?
C2 C1 S1 Fe1 -132.3(3) . . . 8_565 ?
K1 C1 S1 Fe1 -37.95(6) 6_556 . . 8_565 ?
C10 C9 S2 Fe2 -131.4(3) . . . 8_565 ?
C10 C9 S2 Fe2 55.5(4) 8_565 . . 8_565 ?
C10 C9 S2 Fe2 -55.5(4) . . . . ?
C10 C9 S2 Fe2 131.4(3) 8_565 . . . ?
C10 C9 S2 K1 86.6(4) . . . 6_556 ?
C10 C9 S2 K1 -86.6(4) 8_565 . . 6_556 ?

_refine_diff_density_max         0.819
_refine_diff_density_min         -0.533
_refine_diff_density_rms         0.111

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1544151'
_audit_update_record             
;
2017-04-15 deposited with the CCDC.
2017-06-22 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT910_shelx               
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min)          13 Note  
RESPONSE: Missing reflections likely obscured by beam stop
;
# 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            'C68 H80 Fe4 K2 O32 S4'
_chemical_formula_weight         1839.16

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'

_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                   11.403(2)
_cell_length_b                   12.306(2)
_cell_length_c                   15.455(3)
_cell_angle_alpha                111.685(5)
_cell_angle_beta                 90.900(5)
_cell_angle_gamma                96.876(5)
_cell_volume                     1996.4(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8898
_cell_measurement_theta_min      3
_cell_measurement_theta_max      25

_exptl_crystal_description       Plate
_exptl_crystal_colour            Red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_F_000             950
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    1.005
_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     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Rigaku AFC12 Saturn 724+ CCD'
_diffrn_measurement_method       ω-scans
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25838
_diffrn_reflns_av_unetI/netI     0.0587
_diffrn_reflns_av_R_equivalents  0.0482
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.035
_diffrn_reflns_theta_max         27.415
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             8898
_reflns_number_gt                6832
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0456P)²+4.8298P] 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         8898
_refine_ls_number_parameters     504
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0754
_refine_ls_R_factor_gt           0.0539
_refine_ls_wR_factor_ref         0.1297
_refine_ls_wR_factor_gt          0.1199
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.79204(5) 0.41061(4) 0.38105(3) 0.01697(13) Uani 1 1 d . . . . .
Fe2 Fe 0.81043(4) 0.62440(4) 0.48906(3) 0.01717(13) Uani 1 1 d . . . . .
K1 K 0.30437(6) 0.81920(6) 0.16777(5) 0.01285(15) Uani 1 1 d . . . . .
S2 S 0.80502(8) 0.56281(8) 0.32890(6) 0.01842(19) Uani 1 1 d . . . . .
S1 S 0.96631(8) 0.52303(8) 0.44405(6) 0.01781(19) Uani 1 1 d . . . . .
O7 O 0.5022(2) 0.7697(2) 0.27299(17) 0.0181(5) Uani 1 1 d . . . . .
O15 O 0.1012(2) 0.8730(2) 0.08654(17) 0.0202(5) Uani 1 1 d . . . . .
O10 O 0.1181(2) 0.6870(2) 0.21246(16) 0.0180(5) Uani 1 1 d . . . . .
O11 O 0.3330(2) 0.5790(2) 0.16418(16) 0.0154(5) Uani 1 1 d . . . . .
O14 O 0.2831(2) 1.0632(2) 0.19595(16) 0.0167(5) Uani 1 1 d . . . . .
O6 O 0.8904(3) 0.2161(3) 0.2372(2) 0.0392(8) Uani 1 1 d . . . . .
O13 O 0.4615(2) 0.9617(2) 0.08759(17) 0.0167(5) Uani 1 1 d . . . . .
O12 O 0.4132(2) 0.7423(2) -0.00865(17) 0.0177(5) Uani 1 1 d . . . . .
O4 O 0.5446(3) 0.3622(3) 0.3054(3) 0.0440(8) Uani 1 1 d . . . . .
O2 O 0.9308(3) 0.8680(2) 0.5441(2) 0.0357(7) Uani 1 1 d . . . . .
O9 O 0.2181(2) 0.9179(2) 0.34233(18) 0.0276(6) Uani 1 1 d . . . . .
O16 O 0.1855(2) 0.6434(2) 0.00154(17) 0.0196(5) Uani 1 1 d . . . . .
O8 O 0.4548(2) 0.9866(2) 0.31275(18) 0.0206(5) Uani 1 1 d . . . . .
O5 O 0.7347(2) 0.3287(2) 0.53405(18) 0.0255(6) Uani 1 1 d . . . . .
O1 O 0.5592(3) 0.6522(3) 0.4720(2) 0.0430(8) Uani 1 1 d . . . . .
O3 O 0.7922(3) 0.6159(3) 0.67667(19) 0.0341(7) Uani 1 1 d . . . . .
C7 C 0.5977(3) 0.8570(3) 0.3046(2) 0.0152(7) Uani 1 1 d . . . . .
C18 C 0.2163(3) 0.5162(3) 0.1576(2) 0.0172(7) Uani 1 1 d . . . . .
H7A H 0.222907 0.441817 0.164335 0.021 Uiso 1 1 calc R U . . .
H7B H 0.179136 0.498547 0.096166 0.021 Uiso 1 1 calc R U . . .
C10 C 0.7765(3) 1.0503(3) 0.3700(2) 0.0211(8) Uani 1 1 d . . . . .
H8 H 0.836098 1.114336 0.391671 0.025 Uiso 1 1 calc R U . . .
C9 C 0.8035(3) 0.9362(3) 0.3464(3) 0.0214(8) Uani 1 1 d . . . . .
H9 H 0.881735 0.924508 0.352851 0.026 Uiso 1 1 calc R U . . .
C12 C 0.5710(3) 0.9720(3) 0.3286(2) 0.0143(7) Uani 1 1 d . . . . .
C11 C 0.6592(3) 1.0680(3) 0.3609(2) 0.0187(7) Uani 1 1 d . . . . .
H11 H 0.640167 1.144028 0.376557 0.022 Uiso 1 1 calc R U . . .
C30 C 0.1005(3) 0.9928(3) 0.0949(3) 0.0219(8) Uani 1 1 d . . . . .
H12A H 0.019625 1.008408 0.090468 0.026 Uiso 1 1 calc R U . . .
H12B H 0.142006 1.006518 0.044757 0.026 Uiso 1 1 calc R U . . .
C15 C 0.1297(3) 0.8452(3) 0.3674(3) 0.0220(8) Uani 1 1 d . . . . .
H13A H 0.081429 0.893920 0.413110 0.026 Uiso 1 1 calc R U . . .
H13B H 0.166695 0.797433 0.394794 0.026 Uiso 1 1 calc R U . . .
C21 C 0.5297(3) 0.7776(3) 0.0246(2) 0.0169(7) Uani 1 1 d . . . . .
C19 C 0.4077(3) 0.5745(3) 0.2377(2) 0.0175(7) Uani 1 1 d . . . . .
H15A H 0.419928 0.493521 0.225189 0.021 Uiso 1 1 calc R U . . .
H15B H 0.370498 0.603913 0.296390 0.021 Uiso 1 1 calc R U . . .
C17 C 0.1382(3) 0.5849(3) 0.2308(2) 0.0193(7) Uani 1 1 d . . . . .
H16A H 0.063477 0.536409 0.227934 0.023 Uiso 1 1 calc R U . . .
H16B H 0.176633 0.608183 0.292540 0.023 Uiso 1 1 calc R U . . .
C25 C 0.6711(3) 0.9479(3) 0.1148(2) 0.0203(8) Uani 1 1 d . . . . .
H17 H 0.689501 1.028479 0.148631 0.024 Uiso 1 1 calc R U . . .
C8 C 0.7156(3) 0.8388(3) 0.3132(2) 0.0172(7) Uani 1 1 d . . . . .
H18 H 0.734984 0.762728 0.296951 0.021 Uiso 1 1 calc R U . . .
C28 C 0.3563(3) 1.1250(3) 0.1499(2) 0.0175(7) Uani 1 1 d . . . . .
H19A H 0.362318 1.209517 0.184216 0.021 Uiso 1 1 calc R U . . .
H19B H 0.322386 1.107330 0.087424 0.021 Uiso 1 1 calc R U . . .
C16 C 0.0532(3) 0.7664(3) 0.2812(3) 0.0211(8) Uani 1 1 d . . . . .
H20A H -0.010425 0.720821 0.299123 0.025 Uiso 1 1 calc R U . . .
H20B H 0.017863 0.815130 0.253876 0.025 Uiso 1 1 calc R U . . .
C34 C 0.3741(3) 0.6188(3) -0.0595(3) 0.0216(8) Uani 1 1 d . . . . .
H21A H 0.387420 0.573594 -0.021295 0.026 Uiso 1 1 calc R U . . .
H21B H 0.416666 0.589653 -0.115541 0.026 Uiso 1 1 calc R U . . .
C20 C 0.5247(3) 0.6488(3) 0.2440(3) 0.0175(7) Uani 1 1 d . . . . .
H22A H 0.579486 0.640316 0.288991 0.021 Uiso 1 1 calc R U . . .
H22B H 0.558959 0.624609 0.183794 0.021 Uiso 1 1 calc R U . . .
C5 C 0.7612(3) 0.3600(3) 0.4742(3) 0.0197(7) Uani 1 1 d . . . . .
C23 C 0.7322(3) 0.7534(4) 0.0490(3) 0.0270(9) Uani 1 1 d . . . . .
H24 H 0.791186 0.704872 0.039980 0.032 Uiso 1 1 calc R U . . .
C2 C 0.8837(3) 0.7741(3) 0.5224(3) 0.0239(8) Uani 1 1 d . . . . .
C31 C 0.0612(3) 0.7911(3) -0.0056(3) 0.0227(8) Uani 1 1 d . . . . .
H26A H 0.111057 0.806558 -0.051134 0.027 Uiso 1 1 calc R U . . .
H26B H -0.019446 0.799731 -0.020025 0.027 Uiso 1 1 calc R U . . .
C26 C 0.5568(3) 0.9002(3) 0.0780(2) 0.0163(7) Uani 1 1 d . . . . .
C22 C 0.6170(3) 0.7044(3) 0.0101(3) 0.0210(8) Uani 1 1 d . . . . .
H28 H 0.599374 0.624042 -0.024845 0.025 Uiso 1 1 calc R U . . .
C27 C 0.4775(3) 1.0854(3) 0.1454(2) 0.0177(7) Uani 1 1 d . . . . .
H29A H 0.531651 1.129304 0.118465 0.021 Uiso 1 1 calc R U . . .
H29B H 0.509376 1.097774 0.207355 0.021 Uiso 1 1 calc R U . . .
C29 C 0.1607(3) 1.0740(3) 0.1882(3) 0.0206(8) Uani 1 1 d . . . . .
H30A H 0.152750 1.154995 0.197108 0.025 Uiso 1 1 calc R U . . .
H30B H 0.121050 1.056262 0.237445 0.025 Uiso 1 1 calc R U . . .
C32 C 0.0670(3) 0.6672(3) -0.0091(3) 0.0243(8) Uani 1 1 d . . . . .
H31A H 0.021616 0.655444 0.040063 0.029 Uiso 1 1 calc R U . . .
H31B H 0.030402 0.611069 -0.068281 0.029 Uiso 1 1 calc R U . . .
C24 C 0.7592(3) 0.8733(4) 0.1007(3) 0.0243(8) Uani 1 1 d . . . . .
H300 H 0.835916 0.904624 0.126214 0.029 Uiso 1 1 calc R U . . .
C33 C 0.2442(3) 0.6086(3) -0.0839(2) 0.0233(8) Uani 1 1 d . . . . .
H20C H 0.230775 0.659351 -0.117394 0.028 Uiso 1 1 calc R U . . .
H20D H 0.213956 0.527856 -0.123374 0.028 Uiso 1 1 calc R U . . .
C4 C 0.6414(4) 0.3804(3) 0.3353(3) 0.0276(9) Uani 1 1 d . . . . .
C3 C 0.8013(3) 0.6175(3) 0.6028(3) 0.0228(8) Uani 1 1 d . . . . .
C6 C 0.8511(4) 0.2911(3) 0.2929(3) 0.0253(8) Uani 1 1 d . . . . .
C1 C 0.6577(4) 0.6433(4) 0.4803(3) 0.0267(8) Uani 1 1 d . . . . .
C14 C 0.3093(4) 0.9785(4) 0.4191(3) 0.0201(9) Uani 0.83 1 d D . P A 1
H20E H 0.349788 0.921266 0.432915 0.024 Uiso 0.83 1 calc R U P A 1
H20F H 0.273243 1.024773 0.474905 0.024 Uiso 0.83 1 calc R U P A 1
C13 C 0.3949(4) 1.0571(4) 0.3887(3) 0.0186(9) Uani 0.83 1 d D . P A 1
H20G H 0.352933 1.109663 0.369826 0.022 Uiso 0.83 1 calc R U P A 1
H20H H 0.451594 1.104776 0.440023 0.022 Uiso 0.83 1 calc R U P A 1
C14A C 0.2706(16) 1.024(2) 0.4043(15) 0.019 Uiso 0.17 1 d D U P A 2
H26C H 0.235247 1.046595 0.464060 0.023 Uiso 0.17 1 calc R U P A 2
H26D H 0.269663 1.086656 0.380172 0.023 Uiso 0.17 1 calc R U P A 2
C13A C 0.3919(17) 0.992(2) 0.4096(15) 0.019 Uiso 0.17 1 d D U P A 2
H27A H 0.387214 0.915738 0.415477 0.023 Uiso 0.17 1 calc R U P A 2
H27B H 0.438192 1.050283 0.463426 0.023 Uiso 0.17 1 calc R U P A 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
Fe1 C4 1.790(4) . ?
Fe1 C5 1.791(4) . ?
Fe1 C6 1.805(4) . ?
Fe1 S1 2.2574(11) . ?
Fe1 S2 2.2875(10) . ?
Fe1 Fe2 2.5225(8) . ?
Fe2 C1 1.793(4) . ?
Fe2 C3 1.795(4) . ?
Fe2 C2 1.810(4) . ?
Fe2 S1 2.2644(11) . ?
Fe2 S2 2.3028(11) . ?
K1 O9 2.769(3) . ?
K1 O10 2.772(2) . ?
K1 O8 2.797(3) . ?
K1 O16 2.863(3) . ?
K1 O15 2.876(3) . ?
K1 O12 2.890(2) . ?
K1 O14 2.911(3) . ?
K1 O13 2.957(2) . ?
K1 O11 2.993(2) . ?
K1 O7 3.008(3) . ?
K1 C21 3.379(3) . ?
K1 C26 3.415(3) . ?
S1 S1 2.1657(17) 2_766 ?
O7 C7 1.377(4) . ?
O7 C20 1.443(4) . ?
O15 C30 1.433(4) . ?
O15 C31 1.435(4) . ?
O10 C17 1.429(4) . ?
O10 C16 1.435(4) . ?
O11 C19 1.431(4) . ?
O11 C18 1.439(4) . ?
O14 C29 1.426(4) . ?
O14 C28 1.431(4) . ?
O6 C6 1.148(5) . ?
O13 C26 1.377(4) . ?
O13 C27 1.439(4) . ?
O12 C21 1.376(4) . ?
O12 C34 1.438(4) . ?
O4 C4 1.154(5) . ?
O2 C2 1.137(5) . ?
O9 C14A 1.36(2) . ?
O9 C15 1.421(4) . ?
O9 C14 1.472(5) . ?
O16 C33 1.434(4) . ?
O16 C32 1.436(4) . ?
O8 C12 1.389(4) . ?
O8 C13 1.418(5) . ?
O8 C13A 1.65(2) . ?
O5 C5 1.158(4) . ?
O1 C1 1.152(5) . ?
O3 C3 1.156(5) . ?
C7 C12 1.397(5) . ?
C7 C8 1.401(5) . ?
C18 C17 1.514(5) . ?
C18 H7A 0.9700 . ?
C18 H7B 0.9700 . ?
C10 C9 1.388(5) . ?
C10 C11 1.393(5) . ?
C10 H8 0.9300 . ?
C9 C8 1.396(5) . ?
C9 H9 0.9300 . ?
C12 C11 1.385(5) . ?
C11 H11 0.9300 . ?
C30 C29 1.514(5) . ?
C30 H12A 0.9700 . ?
C30 H12B 0.9700 . ?
C15 C16 1.510(5) . ?
C15 H13A 0.9700 . ?
C15 H13B 0.9700 . ?
C21 C22 1.388(5) . ?
C21 C26 1.419(5) . ?
C19 C20 1.505(5) . ?
C19 H15A 0.9700 . ?
C19 H15B 0.9700 . ?
C17 H16A 0.9700 . ?
C17 H16B 0.9700 . ?
C25 C26 1.383(5) . ?
C25 C24 1.406(5) . ?
C25 H17 0.9300 . ?
C8 H18 0.9300 . ?
C28 C27 1.514(5) . ?
C28 H19A 0.9700 . ?
C28 H19B 0.9700 . ?
C16 H20A 0.9700 . ?
C16 H20B 0.9700 . ?
C34 C33 1.501(5) . ?
C34 H21A 0.9700 . ?
C34 H21B 0.9700 . ?
C20 H22A 0.9700 . ?
C20 H22B 0.9700 . ?
C23 C24 1.387(6) . ?
C23 C22 1.403(5) . ?
C23 H24 0.9300 . ?
C31 C32 1.515(5) . ?
C31 H26A 0.9700 . ?
C31 H26B 0.9700 . ?
C22 H28 0.9300 . ?
C27 H29A 0.9700 . ?
C27 H29B 0.9700 . ?
C29 H30A 0.9700 . ?
C29 H30B 0.9700 . ?
C32 H31A 0.9700 . ?
C32 H31B 0.9700 . ?
C24 H300 0.9300 . ?
C33 H20C 0.9700 . ?
C33 H20D 0.9700 . ?
C14 C13 1.495(6) . ?
C14 H20E 0.9700 . ?
C14 H20F 0.9700 . ?
C13 H20G 0.9700 . ?
C13 H20H 0.9700 . ?
C14A C13A 1.495(11) . ?
C14A H26C 0.9700 . ?
C14A H26D 0.9700 . ?
C13A H27A 0.9700 . ?
C13A H27B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C4 Fe1 C5 94.57(17) . . ?
C4 Fe1 C6 99.26(19) . . ?
C5 Fe1 C6 105.19(17) . . ?
C4 Fe1 S1 156.31(13) . . ?
C5 Fe1 S1 97.15(12) . . ?
C6 Fe1 S1 97.43(14) . . ?
C4 Fe1 S2 84.84(12) . . ?
C5 Fe1 S2 148.08(12) . . ?
C6 Fe1 S2 106.40(12) . . ?
S1 Fe1 S2 74.37(4) . . ?
C4 Fe1 Fe2 102.86(13) . . ?
C5 Fe1 Fe2 92.45(11) . . ?
C6 Fe1 Fe2 150.41(13) . . ?
S1 Fe1 Fe2 56.23(3) . . ?
S2 Fe1 Fe2 56.96(3) . . ?
C1 Fe2 C3 93.53(18) . . ?
C1 Fe2 C2 101.95(18) . . ?
C3 Fe2 C2 99.01(17) . . ?
C1 Fe2 S1 152.98(13) . . ?
C3 Fe2 S1 97.93(12) . . ?
C2 Fe2 S1 100.31(13) . . ?
C1 Fe2 S2 87.00(13) . . ?
C3 Fe2 S2 159.76(12) . . ?
C2 Fe2 S2 100.68(12) . . ?
S1 Fe2 S2 73.94(4) . . ?
C1 Fe2 Fe1 97.59(13) . . ?
C3 Fe2 Fe1 103.59(12) . . ?
C2 Fe2 Fe1 148.99(12) . . ?
S1 Fe2 Fe1 55.96(3) . . ?
S2 Fe2 Fe1 56.37(3) . . ?
O9 K1 O10 62.83(8) . . ?
O9 K1 O8 60.99(8) . . ?
O10 K1 O8 118.58(8) . . ?
O9 K1 O16 128.69(8) . . ?
O10 K1 O16 69.76(7) . . ?
O8 K1 O16 170.26(8) . . ?
O9 K1 O15 89.33(8) . . ?
O10 K1 O15 77.29(7) . . ?
O8 K1 O15 123.70(8) . . ?
O16 K1 O15 61.37(7) . . ?
O9 K1 O12 173.16(8) . . ?
O10 K1 O12 124.00(7) . . ?
O8 K1 O12 112.97(8) . . ?
O16 K1 O12 57.44(7) . . ?
O15 K1 O12 91.97(7) . . ?
O9 K1 O14 73.58(8) . . ?
O10 K1 O14 118.41(7) . . ?
O8 K1 O14 65.58(7) . . ?
O16 K1 O14 116.07(7) . . ?
O15 K1 O14 60.27(7) . . ?
O12 K1 O14 101.28(7) . . ?
O9 K1 O13 121.80(8) . . ?
O10 K1 O13 166.54(7) . . ?
O8 K1 O13 71.93(7) . . ?
O16 K1 O13 100.68(7) . . ?
O15 K1 O13 89.87(7) . . ?
O12 K1 O13 51.51(6) . . ?
O14 K1 O13 56.31(6) . . ?
O9 K1 O11 100.43(8) . . ?
O10 K1 O11 60.35(7) . . ?
O8 K1 O11 108.43(7) . . ?
O16 K1 O11 70.50(7) . . ?
O15 K1 O11 124.23(7) . . ?
O12 K1 O11 84.37(7) . . ?
O14 K1 O11 172.95(7) . . ?
O13 K1 O11 126.59(7) . . ?
O9 K1 O7 84.24(8) . . ?
O10 K1 O7 98.48(7) . . ?
O8 K1 O7 53.81(7) . . ?
O16 K1 O7 122.16(7) . . ?
O15 K1 O7 173.43(7) . . ?
O12 K1 O7 94.57(7) . . ?
O14 K1 O7 118.74(7) . . ?
O13 K1 O7 94.65(7) . . ?
O11 K1 O7 56.07(6) . . ?
O9 K1 C21 151.11(9) . . ?
O10 K1 C21 139.16(8) . . ?
O8 K1 C21 90.36(8) . . ?
O16 K1 C21 79.92(8) . . ?
O15 K1 C21 111.64(8) . . ?
O12 K1 C21 23.75(8) . . ?
O14 K1 C21 99.05(8) . . ?
O13 K1 C21 42.80(7) . . ?
O11 K1 C21 84.40(8) . . ?
O7 K1 C21 74.86(8) . . ?
O9 K1 C26 130.79(8) . . ?
O10 K1 C26 162.84(8) . . ?
O8 K1 C26 70.87(8) . . ?
O16 K1 C26 99.79(8) . . ?
O15 K1 C26 110.31(8) . . ?
O12 K1 C26 42.66(7) . . ?
O14 K1 C26 78.16(8) . . ?
O13 K1 C26 23.57(7) . . ?
O11 K1 C26 103.79(8) . . ?
O7 K1 C26 75.15(8) . . ?
C21 K1 C26 24.09(9) . . ?
Fe1 S2 Fe2 66.67(3) . . ?
S1 S1 Fe1 110.20(6) 2_766 . ?
S1 S1 Fe2 110.49(6) 2_766 . ?
Fe1 S1 Fe2 67.81(3) . . ?
C7 O7 C20 117.7(3) . . ?
C7 O7 K1 115.84(19) . . ?
C20 O7 K1 117.14(19) . . ?
C30 O15 C31 111.7(3) . . ?
C30 O15 K1 117.47(19) . . ?
C31 O15 K1 115.1(2) . . ?
C17 O10 C16 114.3(3) . . ?
C17 O10 K1 119.92(19) . . ?
C16 O10 K1 108.36(19) . . ?
C19 O11 C18 112.6(3) . . ?
C19 O11 K1 116.59(19) . . ?
C18 O11 K1 107.38(18) . . ?
C29 O14 C28 113.4(3) . . ?
C29 O14 K1 108.42(19) . . ?
C28 O14 K1 121.13(19) . . ?
C26 O13 C27 118.6(3) . . ?
C26 O13 K1 97.24(18) . . ?
C27 O13 K1 112.40(18) . . ?
C21 O12 C34 118.9(3) . . ?
C21 O12 K1 98.50(18) . . ?
C34 O12 K1 109.58(19) . . ?
C14A O9 C15 122.5(9) . . ?
C15 O9 C14 111.2(3) . . ?
C14A O9 K1 120.4(9) . . ?
C15 O9 K1 116.5(2) . . ?
C14 O9 K1 115.0(2) . . ?
C33 O16 C32 113.4(3) . . ?
C33 O16 K1 120.0(2) . . ?
C32 O16 K1 110.0(2) . . ?
C12 O8 C13 118.8(3) . . ?
C12 O8 C13A 104.0(7) . . ?
C12 O8 K1 122.2(2) . . ?
C13 O8 K1 114.1(2) . . ?
C13A O8 K1 105.2(8) . . ?
O7 C7 C12 115.2(3) . . ?
O7 C7 C8 125.5(3) . . ?
C12 C7 C8 119.4(3) . . ?
O11 C18 C17 112.9(3) . . ?
O11 C18 H7A 109.0 . . ?
C17 C18 H7A 109.0 . . ?
O11 C18 H7B 109.0 . . ?
C17 C18 H7B 109.0 . . ?
H7A C18 H7B 107.8 . . ?
C9 C10 C11 119.4(3) . . ?
C9 C10 H8 120.3 . . ?
C11 C10 H8 120.3 . . ?
C10 C9 C8 121.3(3) . . ?
C10 C9 H9 119.4 . . ?
C8 C9 H9 119.4 . . ?
C11 C12 O8 121.0(3) . . ?
C11 C12 C7 121.0(3) . . ?
O8 C12 C7 117.9(3) . . ?
C12 C11 C10 119.9(3) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
O15 C30 C29 108.8(3) . . ?
O15 C30 H12A 109.9 . . ?
C29 C30 H12A 109.9 . . ?
O15 C30 H12B 109.9 . . ?
C29 C30 H12B 109.9 . . ?
H12A C30 H12B 108.3 . . ?
O9 C15 C16 109.2(3) . . ?
O9 C15 H13A 109.8 . . ?
C16 C15 H13A 109.8 . . ?
O9 C15 H13B 109.8 . . ?
C16 C15 H13B 109.8 . . ?
H13A C15 H13B 108.3 . . ?
O12 C21 C22 125.6(3) . . ?
O12 C21 C26 114.1(3) . . ?
C22 C21 C26 120.3(3) . . ?
O12 C21 K1 57.76(15) . . ?
C22 C21 K1 131.6(2) . . ?
C26 C21 K1 79.39(19) . . ?
O11 C19 C20 109.1(3) . . ?
O11 C19 H15A 109.9 . . ?
C20 C19 H15A 109.9 . . ?
O11 C19 H15B 109.9 . . ?
C20 C19 H15B 109.9 . . ?
H15A C19 H15B 108.3 . . ?
O10 C17 C18 108.0(3) . . ?
O10 C17 H16A 110.1 . . ?
C18 C17 H16A 110.1 . . ?
O10 C17 H16B 110.1 . . ?
C18 C17 H16B 110.1 . . ?
H16A C17 H16B 108.4 . . ?
C26 C25 C24 119.4(4) . . ?
C26 C25 H17 120.3 . . ?
C24 C25 H17 120.3 . . ?
C9 C8 C7 119.1(3) . . ?
C9 C8 H18 120.5 . . ?
C7 C8 H18 120.5 . . ?
O14 C28 C27 107.7(3) . . ?
O14 C28 H19A 110.2 . . ?
C27 C28 H19A 110.2 . . ?
O14 C28 H19B 110.2 . . ?
C27 C28 H19B 110.2 . . ?
H19A C28 H19B 108.5 . . ?
O10 C16 C15 112.8(3) . . ?
O10 C16 K1 48.73(15) . . ?
C15 C16 K1 82.75(19) . . ?
O10 C16 H20A 109.0 . . ?
C15 C16 H20A 109.0 . . ?
K1 C16 H20A 157.7 . . ?
O10 C16 H20B 109.0 . . ?
C15 C16 H20B 109.0 . . ?
K1 C16 H20B 84.9 . . ?
H20A C16 H20B 107.8 . . ?
O12 C34 C33 106.2(3) . . ?
O12 C34 H21A 110.5 . . ?
C33 C34 H21A 110.5 . . ?
O12 C34 H21B 110.5 . . ?
C33 C34 H21B 110.5 . . ?
H21A C34 H21B 108.7 . . ?
O7 C20 C19 107.1(3) . . ?
O7 C20 H22A 110.3 . . ?
C19 C20 H22A 110.3 . . ?
O7 C20 H22B 110.3 . . ?
C19 C20 H22B 110.3 . . ?
H22A C20 H22B 108.6 . . ?
O5 C5 Fe1 176.1(3) . . ?
C24 C23 C22 120.7(4) . . ?
C24 C23 H24 119.6 . . ?
C22 C23 H24 119.6 . . ?
O2 C2 Fe2 179.1(4) . . ?
O15 C31 C32 108.4(3) . . ?
O15 C31 H26A 110.0 . . ?
C32 C31 H26A 110.0 . . ?
O15 C31 H26B 110.0 . . ?
C32 C31 H26B 110.0 . . ?
H26A C31 H26B 108.4 . . ?
O13 C26 C25 125.8(3) . . ?
O13 C26 C21 114.0(3) . . ?
C25 C26 C21 120.1(3) . . ?
O13 C26 K1 59.19(15) . . ?
C25 C26 K1 134.0(2) . . ?
C21 C26 K1 76.51(19) . . ?
C21 C22 C23 119.1(3) . . ?
C21 C22 H28 120.5 . . ?
C23 C22 H28 120.5 . . ?
O13 C27 C28 106.3(3) . . ?
O13 C27 H29A 110.5 . . ?
C28 C27 H29A 110.5 . . ?
O13 C27 H29B 110.5 . . ?
C28 C27 H29B 110.5 . . ?
H29A C27 H29B 108.7 . . ?
O14 C29 C30 112.8(3) . . ?
O14 C29 H30A 109.0 . . ?
C30 C29 H30A 109.0 . . ?
O14 C29 H30B 109.0 . . ?
C30 C29 H30B 109.0 . . ?
H30A C29 H30B 107.8 . . ?
O16 C32 C31 113.4(3) . . ?
O16 C32 H31A 108.9 . . ?
C31 C32 H31A 108.9 . . ?
O16 C32 H31B 108.9 . . ?
C31 C32 H31B 108.9 . . ?
H31A C32 H31B 107.7 . . ?
C23 C24 C25 120.3(4) . . ?
C23 C24 H300 119.8 . . ?
C25 C24 H300 119.8 . . ?
O16 C33 C34 107.6(3) . . ?
O16 C33 H20C 110.2 . . ?
C34 C33 H20C 110.2 . . ?
O16 C33 H20D 110.2 . . ?
C34 C33 H20D 110.2 . . ?
H20C C33 H20D 108.5 . . ?
O4 C4 Fe1 179.1(4) . . ?
O3 C3 Fe2 177.4(4) . . ?
O6 C6 Fe1 178.9(4) . . ?
O1 C1 Fe2 177.7(4) . . ?
O9 C14 C13 107.6(3) . . ?
O9 C14 H20E 110.2 . . ?
C13 C14 H20E 110.2 . . ?
O9 C14 H20F 110.2 . . ?
C13 C14 H20F 110.2 . . ?
H20E C14 H20F 108.5 . . ?
O8 C13 C14 109.1(3) . . ?
O8 C13 H20G 109.9 . . ?
C14 C13 H20G 109.9 . . ?
O8 C13 H20H 109.9 . . ?
C14 C13 H20H 109.9 . . ?
H20G C13 H20H 108.3 . . ?
O9 C14A C13A 97.8(15) . . ?
O9 C14A H26C 112.2 . . ?
C13A C14A H26C 112.2 . . ?
O9 C14A H26D 112.2 . . ?
C13A C14A H26D 112.2 . . ?
H26C C14A H26D 109.8 . . ?
C14A C13A O8 107.8(15) . . ?
C14A C13A H27A 110.1 . . ?
O8 C13A H27A 110.1 . . ?
C14A C13A H27B 110.1 . . ?
O8 C13A H27B 110.1 . . ?
H27A C13A H27B 108.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C20 O7 C7 C12 177.8(3) . . . . ?
K1 O7 C7 C12 32.0(3) . . . . ?
C20 O7 C7 C8 -1.6(5) . . . . ?
K1 O7 C7 C8 -147.4(3) . . . . ?
C19 O11 C18 C17 78.1(4) . . . . ?
K1 O11 C18 C17 -51.5(3) . . . . ?
C11 C10 C9 C8 0.4(5) . . . . ?
C13 O8 C12 C11 -60.8(4) . . . . ?
C13A O8 C12 C11 -96.0(9) . . . . ?
K1 O8 C12 C11 145.5(3) . . . . ?
C13 O8 C12 C7 123.6(3) . . . . ?
C13A O8 C12 C7 88.5(9) . . . . ?
K1 O8 C12 C7 -30.1(4) . . . . ?
O7 C7 C12 C11 -179.7(3) . . . . ?
C8 C7 C12 C11 -0.2(5) . . . . ?
O7 C7 C12 O8 -4.1(4) . . . . ?
C8 C7 C12 O8 175.3(3) . . . . ?
O8 C12 C11 C10 -175.5(3) . . . . ?
C7 C12 C11 C10 -0.1(5) . . . . ?
C9 C10 C11 C12 0.0(5) . . . . ?
C31 O15 C30 C29 -171.5(3) . . . . ?
K1 O15 C30 C29 -35.2(3) . . . . ?
C14A O9 C15 C16 154.9(10) . . . . ?
C14 O9 C15 C16 -168.3(3) . . . . ?
K1 O9 C15 C16 -34.0(4) . . . . ?
C34 O12 C21 C22 3.0(5) . . . . ?
K1 O12 C21 C22 121.0(3) . . . . ?
C34 O12 C21 C26 -176.7(3) . . . . ?
K1 O12 C21 C26 -58.6(3) . . . . ?
C34 O12 C21 K1 -118.0(3) . . . . ?
C18 O11 C19 C20 -176.1(3) . . . . ?
K1 O11 C19 C20 -51.4(3) . . . . ?
C16 O10 C17 C18 -175.0(3) . . . . ?
K1 O10 C17 C18 -43.8(3) . . . . ?
O11 C18 C17 O10 65.6(4) . . . . ?
C10 C9 C8 C7 -0.7(5) . . . . ?
O7 C7 C8 C9 180.0(3) . . . . ?
C12 C7 C8 C9 0.6(5) . . . . ?
C29 O14 C28 C27 -168.0(3) . . . . ?
K1 O14 C28 C27 -36.4(3) . . . . ?
C17 O10 C16 C15 80.0(4) . . . . ?
K1 O10 C16 C15 -56.6(3) . . . . ?
C17 O10 C16 K1 136.6(3) . . . . ?
O9 C15 C16 O10 62.7(4) . . . . ?
O9 C15 C16 K1 23.5(3) . . . . ?
C21 O12 C34 C33 178.7(3) . . . . ?
K1 O12 C34 C33 66.6(3) . . . . ?
C7 O7 C20 C19 165.2(3) . . . . ?
K1 O7 C20 C19 -49.5(3) . . . . ?
O11 C19 C20 O7 65.9(3) . . . . ?
C30 O15 C31 C32 178.9(3) . . . . ?
K1 O15 C31 C32 41.5(3) . . . . ?
C27 O13 C26 C25 -4.1(5) . . . . ?
K1 O13 C26 C25 -124.5(3) . . . . ?
C27 O13 C26 C21 176.2(3) . . . . ?
K1 O13 C26 C21 55.7(3) . . . . ?
C27 O13 C26 K1 120.4(3) . . . . ?
C24 C25 C26 O13 178.7(3) . . . . ?
C24 C25 C26 C21 -1.5(5) . . . . ?
C24 C25 C26 K1 99.1(4) . . . . ?
O12 C21 C26 O13 0.4(4) . . . . ?
C22 C21 C26 O13 -179.2(3) . . . . ?
K1 C21 C26 O13 -46.9(2) . . . . ?
O12 C21 C26 C25 -179.3(3) . . . . ?
C22 C21 C26 C25 1.0(5) . . . . ?
K1 C21 C26 C25 133.4(3) . . . . ?
O12 C21 C26 K1 47.3(2) . . . . ?
C22 C21 C26 K1 -132.3(3) . . . . ?
O12 C21 C22 C23 -179.6(3) . . . . ?
C26 C21 C22 C23 -0.1(5) . . . . ?
K1 C21 C22 C23 -103.6(4) . . . . ?
C24 C23 C22 C21 -0.4(5) . . . . ?
C26 O13 C27 C28 -174.6(3) . . . . ?
K1 O13 C27 C28 -62.3(3) . . . . ?
O14 C28 C27 O13 64.1(3) . . . . ?
C28 O14 C29 C30 79.2(4) . . . . ?
K1 O14 C29 C30 -58.4(3) . . . . ?
O15 C30 C29 O14 64.9(4) . . . . ?
C33 O16 C32 C31 -83.8(4) . . . . ?
K1 O16 C32 C31 53.7(3) . . . . ?
O15 C31 C32 O16 -66.1(4) . . . . ?
C22 C23 C24 C25 -0.1(5) . . . . ?
C26 C25 C24 C23 1.1(5) . . . . ?
C32 O16 C33 C34 164.8(3) . . . . ?
K1 O16 C33 C34 32.0(4) . . . . ?
O12 C34 C33 O16 -65.0(4) . . . . ?
C15 O9 C14 C13 -177.3(3) . . . . ?
K1 O9 C14 C13 47.6(4) . . . . ?
C12 O8 C13 C14 -104.6(4) . . . . ?
K1 O8 C13 C14 51.1(4) . . . . ?
O9 C14 C13 O8 -65.5(4) . . . . ?
C15 O9 C14A C13A 112.4(12) . . . . ?
K1 O9 C14A C13A -58.4(17) . . . . ?
O9 C14A C13A O8 75.2(17) . . . . ?
C12 O8 C13A C14A 172.2(13) . . . . ?
K1 O8 C13A C14A -58.1(16) . . . . ?

_refine_diff_density_max         0.701
_refine_diff_density_min         -0.655
_refine_diff_density_rms         0.106

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1544153'
_audit_update_record             
;
2017-04-15 deposited with the CCDC.
2017-06-22 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT910_shelx               
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min)          27 Note  
RESPONSE: Missing reflections likely obscured by beam stop
;
# 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            'C33.50 H41.50 Fe1.50 K N0.50 O14.50 S0.50'
_chemical_formula_weight         822.07

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'
N N 0.0061 0.0033 '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                   14.1536(11)
_cell_length_b                   15.8852(13)
_cell_length_c                   20.497(2)
_cell_angle_alpha                93.487(3)
_cell_angle_beta                 90.553(3)
_cell_angle_gamma                115.373(4)
_cell_volume                     4152.9(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    13954
_cell_measurement_theta_min      3
_cell_measurement_theta_max      25

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_F_000             1712
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.717
_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     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Rigaku AFC12 Saturn 724+ CCD'
_diffrn_measurement_method       ω-scans
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            60703
_diffrn_reflns_av_unetI/netI     0.0631
_diffrn_reflns_av_R_equivalents  0.0567
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.039
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             19025
_reflns_number_gt                13954
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0459P)²+1.7054P] 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         19025
_refine_ls_number_parameters     931
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0710
_refine_ls_R_factor_gt           0.0480
_refine_ls_wR_factor_ref         0.1181
_refine_ls_wR_factor_gt          0.1082
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.3846(2) 0.60282(18) 0.09968(14) 0.0302(6) Uani 1 1 d . . . . .
C2 C 0.2639(2) 0.60915(18) 0.19980(13) 0.0291(6) Uani 1 1 d . . . . .
C3 C 0.3785(2) 0.51190(19) 0.20743(12) 0.0257(6) Uani 1 1 d . . . . .
C4 C 0.3712(2) 0.69590(19) 0.33047(14) 0.0325(6) Uani 1 1 d . . . . .
C5 C 0.5747(2) 0.8166(2) 0.33848(16) 0.0370(7) Uani 1 1 d . . . . .
C6 C 0.5171(2) 0.62814(18) 0.32791(13) 0.0268(6) Uani 1 1 d . . . . .
C7 C 0.6093(2) 0.6041(2) 0.20912(13) 0.0298(6) Uani 1 1 d . . . . .
C8 C 0.6224(2) 0.70879(17) 0.10796(14) 0.0272(6) Uani 1 1 d . . . . .
C9 C 0.7128(2) 0.79471(19) 0.22354(13) 0.0294(6) Uani 1 1 d . . . . .
C10 C 0.1764(2) 0.4323(2) 0.33290(14) 0.0383(7) Uani 1 1 d . . . . .
H10I H 0.177164 0.488953 0.353935 0.046 Uiso 1 1 calc R U . . .
H10J H 0.181613 0.439040 0.286186 0.046 Uiso 1 1 calc R U . . .
C11 C 0.2665(2) 0.4176(2) 0.35847(13) 0.0388(7) Uani 1 1 d . . . . .
H2A H 0.262068 0.358550 0.339316 0.047 Uiso 1 1 calc R U . . .
H2B H 0.330953 0.466748 0.344829 0.047 Uiso 1 1 calc R U . . .
C12 C 0.3219(2) 0.50828(19) 0.46062(13) 0.0341(6) Uani 1 1 d . . . . .
H10A H 0.296126 0.549785 0.442393 0.041 Uiso 1 1 calc R U . . .
H10B H 0.396770 0.533504 0.454944 0.041 Uiso 1 1 calc R U . . .
C13 C 0.2989(2) 0.49973(18) 0.53202(13) 0.0300(6) Uani 1 1 d . . . . .
H10G H 0.322625 0.456860 0.550248 0.036 Uiso 1 1 calc R U . . .
H10H H 0.333403 0.560070 0.556291 0.036 Uiso 1 1 calc R U . . .
C14 C 0.1441(2) 0.44849(17) 0.59458(12) 0.0242(5) Uani 1 1 d . . . . .
C15 C 0.1978(2) 0.47016(18) 0.65454(12) 0.0283(6) Uani 1 1 d . . . . .
H9 H 0.270606 0.498149 0.656606 0.034 Uiso 1 1 calc R U . . .
C16 C 0.1429(2) 0.45004(18) 0.71151(13) 0.0313(6) Uani 1 1 d . . . . .
H105 H 0.179111 0.464041 0.751762 0.038 Uiso 1 1 calc R U . . .
C17 C 0.0348(2) 0.40939(19) 0.70909(13) 0.0302(6) Uani 1 1 d . . . . .
H104 H -0.001204 0.396859 0.747668 0.036 Uiso 1 1 calc R U . . .
C18 C -0.0207(2) 0.38697(18) 0.64879(12) 0.0274(6) Uani 1 1 d . . . . .
H103 H -0.093479 0.359838 0.647083 0.033 Uiso 1 1 calc R U . . .
C19 C 0.0337(2) 0.40558(17) 0.59189(12) 0.0244(5) Uani 1 1 d . . . . .
C20 C -0.1215(2) 0.3462(2) 0.52133(13) 0.0285(6) Uani 1 1 d . . . . .
H41A H -0.148892 0.385132 0.544995 0.034 Uiso 1 1 calc R U . . .
H41B H -0.152940 0.284283 0.537382 0.034 Uiso 1 1 calc R U . . .
C21 C -0.1444(2) 0.3414(2) 0.44951(13) 0.0313(6) Uani 1 1 d . . . . .
H56A H -0.219006 0.319713 0.441056 0.038 Uiso 1 1 calc R U . . .
H56B H -0.108664 0.402980 0.433331 0.038 Uiso 1 1 calc R U . . .
C22 C -0.1052(2) 0.2858(2) 0.34759(13) 0.0318(6) Uani 1 1 d . . . . .
H31A H -0.166503 0.292376 0.332147 0.038 Uiso 1 1 calc R U . . .
H31B H -0.107450 0.228497 0.326623 0.038 Uiso 1 1 calc R U . . .
C23 C -0.0091(2) 0.3666(2) 0.32765(13) 0.0324(6) Uani 1 1 d . . . . .
H33A H -0.012194 0.370775 0.280725 0.039 Uiso 1 1 calc R U . . .
H33B H -0.005094 0.424322 0.349000 0.039 Uiso 1 1 calc R U . . .
C24 C -0.0817(3) 0.0362(2) 0.38086(16) 0.0535(11) Uani 1 1 d . . . . .
H10C H -0.054576 -0.003447 0.400497 0.064 Uiso 1 1 calc R U . . .
H10D H -0.120996 0.003534 0.340908 0.064 Uiso 1 1 calc R U . . .
C25 C -0.1513(3) 0.0562(2) 0.42679(16) 0.0488(9) Uani 1 1 d . . . . .
H36A H -0.174196 0.100025 0.409274 0.059 Uiso 1 1 calc R U . . .
H36B H -0.212462 -0.000782 0.434441 0.059 Uiso 1 1 calc R U . . .
C26 C -0.1394(2) 0.10534(19) 0.54149(16) 0.0372(7) Uani 1 1 d . . . . .
C27 C -0.2451(3) 0.0807(2) 0.5462(2) 0.0540(10) Uani 1 1 d . . . . .
H4 H -0.289945 0.055632 0.509475 0.065 Uiso 1 1 calc R U . . .
C28 C -0.2841(3) 0.0933(3) 0.6057(2) 0.0659(11) Uani 1 1 d . . . . .
H42 H -0.355385 0.076222 0.608970 0.079 Uiso 1 1 calc R U . . .
C29 C -0.2191(3) 0.1306(3) 0.6597(2) 0.0572(10) Uani 1 1 d . . . . .
H35 H -0.246268 0.138542 0.699507 0.069 Uiso 1 1 calc R U . . .
C30 C -0.1116(2) 0.1569(2) 0.65560(16) 0.0399(7) Uani 1 1 d . . . . .
H32 H -0.067418 0.182428 0.692533 0.048 Uiso 1 1 calc R U . . .
C31 C -0.0718(2) 0.14494(18) 0.59704(15) 0.0319(6) Uani 1 1 d . . . . .
C32 C 0.1073(2) 0.21922(18) 0.63711(13) 0.0273(6) Uani 1 1 d . . . . .
H10E H 0.090972 0.185385 0.676412 0.033 Uiso 1 1 calc R U . . .
H10F H 0.107487 0.279810 0.646966 0.033 Uiso 1 1 calc R U . . .
C33 C 0.2111(2) 0.23056(19) 0.61376(13) 0.0297(6) Uani 1 1 d . . . . .
H24A H 0.264890 0.264789 0.647421 0.036 Uiso 1 1 calc R U . . .
H24B H 0.210479 0.169671 0.604763 0.036 Uiso 1 1 calc R U . . .
C34 C 0.3163(2) 0.2709(2) 0.52040(14) 0.0344(6) Uani 1 1 d . . . . .
H22A H 0.369304 0.271986 0.551207 0.041 Uiso 1 1 calc R U . . .
H22B H 0.348632 0.323788 0.493884 0.041 Uiso 1 1 calc R U . . .
C35 C 0.2770(3) 0.1820(2) 0.47698(15) 0.0429(8) Uani 1 1 d . . . . .
H50A H 0.335328 0.174474 0.457523 0.052 Uiso 1 1 calc R U . . .
H50B H 0.239408 0.128831 0.502373 0.052 Uiso 1 1 calc R U . . .
C36 C 0.1607(3) 0.1000(2) 0.38826(16) 0.0564(11) Uani 1 1 d . . . . .
H46A H 0.121258 0.049744 0.415546 0.068 Uiso 1 1 calc R U . . .
H46B H 0.213390 0.085715 0.366784 0.068 Uiso 1 1 calc R U . . .
C37 C 0.0887(3) 0.1113(2) 0.33812(15) 0.0507(10) Uani 1 1 d . . . . .
H7A H 0.128604 0.165411 0.314123 0.061 Uiso 1 1 calc R U . . .
H7B H 0.062098 0.056869 0.307173 0.061 Uiso 1 1 calc R U . . .
C39 C 0.6869(2) -0.06498(18) 0.07458(13) 0.0295(6) Uani 1 1 d . . . . .
H39A H 0.616491 -0.111002 0.081686 0.035 Uiso 1 1 calc R U . . .
H39B H 0.735979 -0.082746 0.096511 0.035 Uiso 1 1 calc R U . . .
C40 C 0.7060(2) -0.06069(17) 0.00268(13) 0.0266(6) Uani 1 1 d . . . . .
H5A H 0.691627 -0.122111 -0.017310 0.032 Uiso 1 1 calc R U . . .
H5B H 0.661761 -0.037320 -0.018987 0.032 Uiso 1 1 calc R U . . .
C41 C 0.8552(2) 0.01600(17) -0.06250(12) 0.0233(5) Uani 1 1 d . . . . .
C42 C 0.8028(2) -0.02445(18) -0.12138(13) 0.0283(6) Uani 1 1 d . . . . .
H28 H 0.732265 -0.065820 -0.122354 0.034 Uiso 1 1 calc R U . . .
C43 C 0.8558(2) -0.00324(19) -0.17947(13) 0.0338(7) Uani 1 1 d . . . . .
H23 H 0.820391 -0.030259 -0.219239 0.041 Uiso 1 1 calc R U . . .
C44 C 0.9601(2) 0.05750(19) -0.17812(13) 0.0325(6) Uani 1 1 d . . . . .
H203 H 0.994991 0.071096 -0.217071 0.039 Uiso 1 1 calc R U . . .
C45 C 1.0144(2) 0.09904(18) -0.11884(13) 0.0277(6) Uani 1 1 d . . . . .
H204 H 1.085255 0.139421 -0.118143 0.033 Uiso 1 1 calc R U . . .
C46 C 0.9618(2) 0.07953(16) -0.06141(12) 0.0223(5) Uani 1 1 d . . . . .
C47 C 1.1097(2) 0.18645(18) 0.00655(13) 0.0272(6) Uani 1 1 d . . . . .
H25A H 1.118403 0.240875 -0.016311 0.033 Uiso 1 1 calc R U . . .
H25B H 1.156285 0.161413 -0.011408 0.033 Uiso 1 1 calc R U . . .
C48 C 1.1326(2) 0.2117(2) 0.07829(14) 0.0328(6) Uani 1 1 d . . . . .
H37A H 1.119915 0.156254 0.100948 0.039 Uiso 1 1 calc R U . . .
H37B H 1.205437 0.255450 0.086070 0.039 Uiso 1 1 calc R U . . .
C49 C 1.0641(2) 0.2582(2) 0.17223(13) 0.0348(7) Uani 1 1 d . . . . .
H49A H 1.043120 0.306823 0.186377 0.042 Uiso 1 1 calc R U . . .
H49B H 1.134093 0.275806 0.190408 0.042 Uiso 1 1 calc R U . . .
C50 C 0.9911(3) 0.1686(2) 0.19896(14) 0.0382(7) Uani 1 1 d . . . . .
H1A H 1.009616 0.118724 0.183934 0.046 Uiso 1 1 calc R U . . .
H1B H 0.996709 0.174822 0.246378 0.046 Uiso 1 1 calc R U . . .
C51 C 0.8146(3) 0.0581(2) 0.19749(15) 0.0438(8) Uani 1 1 d . . . . .
H20A H 0.813885 0.059930 0.244864 0.053 Uiso 1 1 calc R U . . .
H20B H 0.836272 0.010331 0.182173 0.053 Uiso 1 1 calc R U . . .
C52 C 0.7071(3) 0.0349(2) 0.16981(14) 0.0423(8) Uani 1 1 d . . . . .
H19A H 0.657783 -0.022788 0.186595 0.051 Uiso 1 1 calc R U . . .
H19B H 0.687059 0.083974 0.184551 0.051 Uiso 1 1 calc R U . . .
C53 C 0.7099(2) 0.1883(2) -0.10143(14) 0.0348(7) Uani 1 1 d . . . . .
H29A H 0.693938 0.241585 -0.093692 0.042 Uiso 1 1 calc R U . . .
H29B H 0.662262 0.146770 -0.135887 0.042 Uiso 1 1 calc R U . . .
C54 C 0.8200(2) 0.22017(18) -0.12166(13) 0.0292(6) Uani 1 1 d . . . . .
H21A H 0.838292 0.167897 -0.126654 0.035 Uiso 1 1 calc R U . . .
H21B H 0.829600 0.249217 -0.162870 0.035 Uiso 1 1 calc R U . . .
C55 C 0.9898(2) 0.32876(17) -0.07630(12) 0.0224(5) Uani 1 1 d . . . . .
C56 C 1.0432(2) 0.31667(19) -0.12916(13) 0.0297(6) Uani 1 1 d . . . . .
H200 H 1.006695 0.277945 -0.165496 0.036 Uiso 1 1 calc R U . . .
C57 C 1.1518(2) 0.3624(2) -0.12810(15) 0.0362(7) Uani 1 1 d . . . . .
H16 H 1.187729 0.353700 -0.163662 0.043 Uiso 1 1 calc R U . . .
C58 C 1.2064(2) 0.4205(2) -0.07488(15) 0.0346(7) Uani 1 1 d . . . . .
H11 H 1.279056 0.450836 -0.074530 0.042 Uiso 1 1 calc R U . . .
C59 C 1.1529(2) 0.43397(18) -0.02131(14) 0.0280(6) Uani 1 1 d . . . . .
H6 H 1.189732 0.473675 0.014566 0.034 Uiso 1 1 calc R U . . .
C60 C 1.0454(2) 0.38825(17) -0.02185(12) 0.0230(5) Uani 1 1 d . . . . .
C61 C 1.0341(2) 0.45010(17) 0.08612(12) 0.0261(6) Uani 1 1 d . . . . .
H13A H 1.074438 0.514879 0.077092 0.031 Uiso 1 1 calc R U . . .
H13B H 1.080728 0.427256 0.105402 0.031 Uiso 1 1 calc R U . . .
C62 C 0.9480(2) 0.44092(17) 0.13131(13) 0.0273(6) Uani 1 1 d . . . . .
H38A H 0.977159 0.479757 0.171435 0.033 Uiso 1 1 calc R U . . .
H38B H 0.900233 0.461530 0.110829 0.033 Uiso 1 1 calc R U . . .
C63 C 0.7954(2) 0.3246(2) 0.17486(14) 0.0326(6) Uani 1 1 d . . . . .
H18A H 0.803231 0.375174 0.206685 0.039 Uiso 1 1 calc R U . . .
H18B H 0.775872 0.268422 0.197971 0.039 Uiso 1 1 calc R U . . .
C64 C 0.7094(2) 0.31042(19) 0.12601(15) 0.0348(7) Uani 1 1 d . . . . .
H40A H 0.646010 0.301200 0.148373 0.042 Uiso 1 1 calc R U . . .
H40B H 0.729235 0.364996 0.101031 0.042 Uiso 1 1 calc R U . . .
C65 C 0.6166(2) 0.2147(2) 0.03178(16) 0.0386(7) Uani 1 1 d . . . . .
H15A H 0.639870 0.268424 0.005732 0.046 Uiso 1 1 calc R U . . .
H15B H 0.550004 0.205412 0.049765 0.046 Uiso 1 1 calc R U . . .
C66 C 0.6045(2) 0.1292(2) -0.01017(16) 0.0367(7) Uani 1 1 d . . . . .
H12A H 0.585379 0.077037 0.017144 0.044 Uiso 1 1 calc R U . . .
H12B H 0.547854 0.114001 -0.042336 0.044 Uiso 1 1 calc R U . . .
C67 C 0.4584(3) 0.4144(3) 0.07588(19) 0.0669(12) Uani 1 1 d . . . . .
H8A H 0.500612 0.420112 0.038560 0.100 Uiso 1 1 calc R U . . .
H8B H 0.495706 0.464951 0.107976 0.100 Uiso 1 1 calc R U . . .
H8C H 0.394263 0.416580 0.062631 0.100 Uiso 1 1 calc R U . . .
C68 C 0.4352(3) 0.3266(3) 0.1037(2) 0.0555(11) Uani 1 1 d . . . . .
Fe1 Fe 0.39157(3) 0.62181(2) 0.18515(2) 0.02302(9) Uani 1 1 d . . . . .
Fe2 Fe 0.48921(3) 0.71425(2) 0.29264(2) 0.02437(9) Uani 1 1 d . . . . .
Fe3 Fe 0.59410(3) 0.70556(3) 0.19187(2) 0.02391(9) Uani 1 1 d . . . . .
K1 K 0.08175(4) 0.27509(4) 0.46433(3) 0.02302(12) Uani 1 1 d . . . . .
K2 K 0.86053(4) 0.19349(4) 0.05282(2) 0.02080(11) Uani 1 1 d . . . . .
O1 O 0.37921(17) 0.58836(14) 0.04294(10) 0.0408(5) Uani 1 1 d . . . . .
O2 O 0.17887(16) 0.60010(15) 0.20831(11) 0.0416(5) Uani 1 1 d . . . . .
O3 O 0.36762(16) 0.43819(13) 0.21989(9) 0.0352(5) Uani 1 1 d . . . . .
O4 O 0.29508(17) 0.68323(15) 0.35754(11) 0.0445(5) Uani 1 1 d . . . . .
O5 O 0.62823(19) 0.88456(16) 0.36935(13) 0.0608(7) Uani 1 1 d . . . . .
O6 O 0.53613(15) 0.57318(13) 0.35316(9) 0.0326(4) Uani 1 1 d . . . . .
O7 O 0.62243(16) 0.53871(14) 0.21935(10) 0.0383(5) Uani 1 1 d . . . . .
O8 O 0.64508(17) 0.71405(14) 0.05367(10) 0.0390(5) Uani 1 1 d . . . . .
O9 O 0.79292(15) 0.85424(13) 0.24332(10) 0.0387(5) Uani 1 1 d . . . . .
O10 O -0.00995(14) 0.38578(12) 0.52963(8) 0.0260(4) Uani 1 1 d . . . . .
O11 O -0.10937(14) 0.27841(12) 0.41692(8) 0.0266(4) Uani 1 1 d . . . . .
O12 O 0.08092(15) 0.35392(12) 0.34574(9) 0.0281(4) Uani 1 1 d . . . . .
O13 O 0.27063(15) 0.41696(13) 0.42845(9) 0.0311(4) Uani 1 1 d . . . . .
O14 O 0.18740(14) 0.46473(12) 0.53479(8) 0.0260(4) Uani 1 1 d . . . . .
O15 O 0.23371(15) 0.27993(12) 0.55579(9) 0.0288(4) Uani 1 1 d . . . . .
O16 O 0.20903(18) 0.18700(14) 0.42705(9) 0.0413(5) Uani 1 1 d . . . . .
O17 O 0.00294(18) 0.12220(13) 0.36622(9) 0.0387(5) Uani 1 1 d . . . . .
O18 O -0.08961(16) 0.09557(13) 0.48633(10) 0.0391(5) Uani 1 1 d . . . . .
O19 O 0.03137(15) 0.16785(13) 0.58537(9) 0.0309(4) Uani 1 1 d . . . . .
O20 O 0.88354(14) 0.28652(12) -0.07029(8) 0.0252(4) Uani 1 1 d . . . . .
O21 O 0.98336(13) 0.39462(11) 0.02712(8) 0.0231(4) Uani 1 1 d . . . . .
O22 O 0.89339(15) 0.34603(12) 0.14559(8) 0.0262(4) Uani 1 1 d . . . . .
O23 O 0.69166(14) 0.23006(12) 0.08326(9) 0.0309(4) Uani 1 1 d . . . . .
O24 O 0.69717(14) 0.14071(12) -0.04330(9) 0.0287(4) Uani 1 1 d . . . . .
O25 O 1.00323(14) 0.11738(12) 0.00010(8) 0.0254(4) Uani 1 1 d . . . . .
O26 O 0.81393(14) 0.00170(12) -0.00194(8) 0.0259(4) Uani 1 1 d . . . . .
O27 O 0.70041(15) 0.02487(12) 0.09983(9) 0.0304(4) Uani 1 1 d . . . . .
O28 O 0.88599(16) 0.14631(13) 0.17739(9) 0.0336(5) Uani 1 1 d . . . . .
O29 O 1.06680(14) 0.25299(12) 0.10240(9) 0.0274(4) Uani 1 1 d . . . . .
S1 S 0.48730(5) 0.77271(4) 0.19868(3) 0.02778(15) Uani 1 1 d . . . . .
N1 N 0.4156(3) 0.2576(3) 0.1247(2) 0.0760(12) Uani 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
C1 O1 1.167(3) . ?
C1 Fe1 1.754(3) . ?
C2 O2 1.166(3) . ?
C2 Fe1 1.761(3) . ?
C3 O3 1.159(3) . ?
C3 Fe1 1.764(3) . ?
C4 O4 1.161(3) . ?
C4 Fe2 1.764(3) . ?
C5 O5 1.160(3) . ?
C5 Fe2 1.760(3) . ?
C6 O6 1.165(3) . ?
C6 Fe2 1.768(3) . ?
C7 O7 1.161(3) . ?
C7 Fe3 1.771(3) . ?
C8 O8 1.159(3) . ?
C8 Fe3 1.768(3) . ?
C9 O9 1.171(3) . ?
C9 Fe3 1.754(3) . ?
C10 O12 1.432(3) . ?
C10 C11 1.488(4) . ?
C10 H10I 0.9700 . ?
C10 H10J 0.9700 . ?
C11 O13 1.436(3) . ?
C11 K1 3.508(3) . ?
C11 H2A 0.9700 . ?
C11 H2B 0.9700 . ?
C12 O13 1.428(3) . ?
C12 C13 1.504(4) . ?
C12 H10A 0.9700 . ?
C12 H10B 0.9700 . ?
C13 O14 1.434(3) . ?
C13 H10G 0.9700 . ?
C13 H10H 0.9700 . ?
C14 O14 1.364(3) . ?
C14 C15 1.383(3) . ?
C14 C19 1.410(4) . ?
C14 K1 3.531(2) . ?
C15 C16 1.386(4) . ?
C15 H9 0.9300 . ?
C16 C17 1.381(4) . ?
C16 H105 0.9300 . ?
C17 C18 1.400(4) . ?
C17 H104 0.9300 . ?
C18 C19 1.380(4) . ?
C18 H103 0.9300 . ?
C19 O10 1.371(3) . ?
C19 K1 3.490(2) . ?
C20 O10 1.431(3) . ?
C20 C21 1.495(4) . ?
C20 H41A 0.9700 . ?
C20 H41B 0.9700 . ?
C21 O11 1.430(3) . ?
C21 H56A 0.9700 . ?
C21 H56B 0.9700 . ?
C22 O11 1.433(3) . ?
C22 C23 1.498(4) . ?
C22 H31A 0.9700 . ?
C22 H31B 0.9700 . ?
C23 O12 1.422(3) . ?
C23 H33A 0.9700 . ?
C23 H33B 0.9700 . ?
C24 O17 1.431(4) . ?
C24 C25 1.485(5) . ?
C24 H10C 0.9700 . ?
C24 H10D 0.9700 . ?
C25 O18 1.436(3) . ?
C25 H36A 0.9700 . ?
C25 H36B 0.9700 . ?
C26 O18 1.374(4) . ?
C26 C27 1.381(5) . ?
C26 C31 1.408(4) . ?
C27 C28 1.383(6) . ?
C27 H4 0.9300 . ?
C28 C29 1.362(5) . ?
C28 H42 0.9300 . ?
C29 C30 1.399(5) . ?
C29 H35 0.9300 . ?
C30 C31 1.368(4) . ?
C30 H32 0.9300 . ?
C31 O19 1.373(3) . ?
C32 O19 1.437(3) . ?
C32 C33 1.489(4) . ?
C32 H10E 0.9700 . ?
C32 H10F 0.9700 . ?
C33 O15 1.427(3) . ?
C33 H24A 0.9700 . ?
C33 H24B 0.9700 . ?
C34 O15 1.435(3) . ?
C34 C35 1.504(4) . ?
C34 K1 3.531(3) . ?
C34 H22A 0.9700 . ?
C34 H22B 0.9700 . ?
C35 O16 1.426(3) . ?
C35 H50A 0.9700 . ?
C35 H50B 0.9700 . ?
C36 O16 1.433(3) . ?
C36 C37 1.511(4) . ?
C36 H46A 0.9700 . ?
C36 H46B 0.9700 . ?
C37 O17 1.421(4) . ?
C37 H7A 0.9700 . ?
C37 H7B 0.9700 . ?
C39 O27 1.420(3) . ?
C39 C40 1.501(4) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 O26 1.429(3) . ?
C40 H5A 0.9700 . ?
C40 H5B 0.9700 . ?
C41 O26 1.367(3) . ?
C41 C42 1.378(3) . ?
C41 C46 1.409(4) . ?
C42 C43 1.394(4) . ?
C42 H28 0.9300 . ?
C43 C44 1.374(4) . ?
C43 H23 0.9300 . ?
C44 C45 1.397(4) . ?
C44 H203 0.9300 . ?
C45 C46 1.378(3) . ?
C45 H204 0.9300 . ?
C46 O25 1.373(3) . ?
C47 O25 1.433(3) . ?
C47 C48 1.495(4) . ?
C47 H25A 0.9700 . ?
C47 H25B 0.9700 . ?
C48 O29 1.426(3) . ?
C48 H37A 0.9700 . ?
C48 H37B 0.9700 . ?
C49 O29 1.430(3) . ?
C49 C50 1.496(4) . ?
C49 K2 3.517(3) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C50 O28 1.432(3) . ?
C50 H1A 0.9700 . ?
C50 H1B 0.9700 . ?
C51 O28 1.421(4) . ?
C51 C52 1.500(5) . ?
C51 H20A 0.9700 . ?
C51 H20B 0.9700 . ?
C52 O27 1.431(3) . ?
C52 H19A 0.9700 . ?
C52 H19B 0.9700 . ?
C53 O24 1.421(3) . ?
C53 C54 1.490(4) . ?
C53 H29A 0.9700 . ?
C53 H29B 0.9700 . ?
C54 O20 1.436(3) . ?
C54 H21A 0.9700 . ?
C54 H21B 0.9700 . ?
C55 O20 1.370(3) . ?
C55 C56 1.378(4) . ?
C55 C60 1.405(3) . ?
C55 K2 3.519(3) . ?
C56 C57 1.389(4) . ?
C56 H200 0.9300 . ?
C57 C58 1.374(4) . ?
C57 H16 0.9300 . ?
C58 C59 1.397(4) . ?
C58 H11 0.9300 . ?
C59 C60 1.376(4) . ?
C59 H6 0.9300 . ?
C60 O21 1.367(3) . ?
C60 K2 3.532(3) . ?
C61 O21 1.437(3) . ?
C61 C62 1.500(4) . ?
C61 H13A 0.9700 . ?
C61 H13B 0.9700 . ?
C62 O22 1.419(3) . ?
C62 H38A 0.9700 . ?
C62 H38B 0.9700 . ?
C63 O22 1.427(3) . ?
C63 C64 1.499(4) . ?
C63 K2 3.536(3) . ?
C63 H18A 0.9700 . ?
C63 H18B 0.9700 . ?
C64 O23 1.430(3) . ?
C64 H40A 0.9700 . ?
C64 H40B 0.9700 . ?
C65 O23 1.423(3) . ?
C65 C66 1.505(4) . ?
C65 H15A 0.9700 . ?
C65 H15B 0.9700 . ?
C66 O24 1.429(3) . ?
C66 K2 3.524(3) . ?
C66 H12A 0.9700 . ?
C66 H12B 0.9700 . ?
C67 C68 1.445(6) . ?
C67 H8A 0.9600 . ?
C67 H8B 0.9600 . ?
C67 H8C 0.9600 . ?
C68 N1 1.123(5) . ?
Fe1 S1 2.1878(8) . ?
Fe1 Fe3 2.5899(6) . ?
Fe1 Fe2 2.5940(5) . ?
Fe2 S1 2.1933(8) . ?
Fe2 Fe3 2.5864(6) . ?
Fe3 S1 2.1932(8) . ?
K1 O13 2.801(2) . ?
K1 O16 2.801(2) . ?
K1 O12 2.8033(18) . ?
K1 O15 2.8123(18) . ?
K1 O17 2.8684(19) . ?
K1 O10 2.8758(18) . ?
K1 O11 2.8882(18) . ?
K1 O18 2.910(2) . ?
K1 O14 2.9942(18) . ?
K1 O19 3.012(2) . ?
K2 O23 2.7595(19) . ?
K2 O28 2.7671(19) . ?
K2 O29 2.8125(18) . ?
K2 O24 2.8250(18) . ?
K2 O22 2.8567(17) . ?
K2 O27 2.8970(19) . ?
K2 O25 2.9469(18) . ?
K2 O20 2.9522(18) . ?
K2 O26 2.9706(18) . ?
K2 O21 2.9950(18) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 Fe1 178.7(2) . . ?
O2 C2 Fe1 178.7(3) . . ?
O3 C3 Fe1 177.4(2) . . ?
O4 C4 Fe2 177.4(3) . . ?
O5 C5 Fe2 177.7(3) . . ?
O6 C6 Fe2 177.7(2) . . ?
O7 C7 Fe3 177.7(3) . . ?
O8 C8 Fe3 177.1(2) . . ?
O9 C9 Fe3 178.5(3) . . ?
O12 C10 C11 109.3(2) . . ?
O12 C10 H10I 109.8 . . ?
C11 C10 H10I 109.8 . . ?
O12 C10 H10J 109.8 . . ?
C11 C10 H10J 109.8 . . ?
H10I C10 H10J 108.3 . . ?
O13 C11 C10 113.2(2) . . ?
O13 C11 K1 49.64(12) . . ?
C10 C11 K1 83.33(16) . . ?
O13 C11 H2A 108.9 . . ?
C10 C11 H2A 108.9 . . ?
K1 C11 H2A 83.5 . . ?
O13 C11 H2B 108.9 . . ?
C10 C11 H2B 108.9 . . ?
K1 C11 H2B 158.6 . . ?
H2A C11 H2B 107.8 . . ?
O13 C12 C13 107.5(2) . . ?
O13 C12 H10A 110.2 . . ?
C13 C12 H10A 110.2 . . ?
O13 C12 H10B 110.2 . . ?
C13 C12 H10B 110.2 . . ?
H10A C12 H10B 108.5 . . ?
O14 C13 C12 105.5(2) . . ?
O14 C13 H10G 110.6 . . ?
C12 C13 H10G 110.6 . . ?
O14 C13 H10H 110.6 . . ?
C12 C13 H10H 110.6 . . ?
H10G C13 H10H 108.8 . . ?
O14 C14 C15 126.3(3) . . ?
O14 C14 C19 114.0(2) . . ?
C15 C14 C19 119.7(2) . . ?
O14 C14 K1 56.16(11) . . ?
C15 C14 K1 137.13(17) . . ?
C19 C14 K1 76.76(14) . . ?
C14 C15 C16 119.8(3) . . ?
C14 C15 H9 120.1 . . ?
C16 C15 H9 120.1 . . ?
C17 C16 C15 120.6(3) . . ?
C17 C16 H105 119.7 . . ?
C15 C16 H105 119.7 . . ?
C16 C17 C18 120.3(3) . . ?
C16 C17 H104 119.9 . . ?
C18 C17 H104 119.9 . . ?
C19 C18 C17 119.3(3) . . ?
C19 C18 H103 120.4 . . ?
C17 C18 H103 120.4 . . ?
O10 C19 C18 125.7(3) . . ?
O10 C19 C14 114.0(2) . . ?
C18 C19 C14 120.3(2) . . ?
O10 C19 K1 52.78(11) . . ?
C18 C19 K1 136.35(17) . . ?
C14 C19 K1 80.08(14) . . ?
O10 C20 C21 106.1(2) . . ?
O10 C20 H41A 110.5 . . ?
C21 C20 H41A 110.5 . . ?
O10 C20 H41B 110.5 . . ?
C21 C20 H41B 110.5 . . ?
H41A C20 H41B 108.7 . . ?
O11 C21 C20 108.8(2) . . ?
O11 C21 H56A 109.9 . . ?
C20 C21 H56A 109.9 . . ?
O11 C21 H56B 109.9 . . ?
C20 C21 H56B 109.9 . . ?
H56A C21 H56B 108.3 . . ?
O11 C22 C23 113.1(2) . . ?
O11 C22 H31A 109.0 . . ?
C23 C22 H31A 109.0 . . ?
O11 C22 H31B 109.0 . . ?
C23 C22 H31B 109.0 . . ?
H31A C22 H31B 107.8 . . ?
O12 C23 C22 109.3(2) . . ?
O12 C23 H33A 109.8 . . ?
C22 C23 H33A 109.8 . . ?
O12 C23 H33B 109.8 . . ?
C22 C23 H33B 109.8 . . ?
H33A C23 H33B 108.3 . . ?
O17 C24 C25 109.3(2) . . ?
O17 C24 H10C 109.8 . . ?
C25 C24 H10C 109.8 . . ?
O17 C24 H10D 109.8 . . ?
C25 C24 H10D 109.8 . . ?
H10C C24 H10D 108.3 . . ?
O18 C25 C24 105.7(3) . . ?
O18 C25 H36A 110.6 . . ?
C24 C25 H36A 110.6 . . ?
O18 C25 H36B 110.6 . . ?
C24 C25 H36B 110.6 . . ?
H36A C25 H36B 108.7 . . ?
O18 C26 C27 126.4(3) . . ?
O18 C26 C31 113.8(3) . . ?
C27 C26 C31 119.8(3) . . ?
C26 C27 C28 119.7(3) . . ?
C26 C27 H4 120.2 . . ?
C28 C27 H4 120.2 . . ?
C29 C28 C27 120.6(4) . . ?
C29 C28 H42 119.7 . . ?
C27 C28 H42 119.7 . . ?
C28 C29 C30 120.4(4) . . ?
C28 C29 H35 119.8 . . ?
C30 C29 H35 119.8 . . ?
C31 C30 C29 119.7(3) . . ?
C31 C30 H32 120.1 . . ?
C29 C30 H32 120.1 . . ?
C30 C31 O19 126.4(3) . . ?
C30 C31 C26 119.8(3) . . ?
O19 C31 C26 113.8(3) . . ?
O19 C32 C33 106.9(2) . . ?
O19 C32 H10E 110.3 . . ?
C33 C32 H10E 110.3 . . ?
O19 C32 H10F 110.3 . . ?
C33 C32 H10F 110.3 . . ?
H10E C32 H10F 108.6 . . ?
O15 C33 C32 109.7(2) . . ?
O15 C33 H24A 109.7 . . ?
C32 C33 H24A 109.7 . . ?
O15 C33 H24B 109.7 . . ?
C32 C33 H24B 109.7 . . ?
H24A C33 H24B 108.2 . . ?
O15 C34 C35 111.9(2) . . ?
O15 C34 K1 49.23(11) . . ?
C35 C34 K1 82.93(16) . . ?
O15 C34 H22A 109.2 . . ?
C35 C34 H22A 109.2 . . ?
K1 C34 H22A 158.4 . . ?
O15 C34 H22B 109.2 . . ?
C35 C34 H22B 109.2 . . ?
K1 C34 H22B 83.5 . . ?
H22A C34 H22B 107.9 . . ?
O16 C35 C34 108.3(2) . . ?
O16 C35 H50A 110.0 . . ?
C34 C35 H50A 110.0 . . ?
O16 C35 H50B 110.0 . . ?
C34 C35 H50B 110.0 . . ?
H50A C35 H50B 108.4 . . ?
O16 C36 C37 106.7(2) . . ?
O16 C36 H46A 110.4 . . ?
C37 C36 H46A 110.4 . . ?
O16 C36 H46B 110.4 . . ?
C37 C36 H46B 110.4 . . ?
H46A C36 H46B 108.6 . . ?
O17 C37 C36 113.1(3) . . ?
O17 C37 H7A 109.0 . . ?
C36 C37 H7A 109.0 . . ?
O17 C37 H7B 109.0 . . ?
C36 C37 H7B 109.0 . . ?
H7A C37 H7B 107.8 . . ?
O27 C39 C40 108.0(2) . . ?
O27 C39 H39A 110.1 . . ?
C40 C39 H39A 110.1 . . ?
O27 C39 H39B 110.1 . . ?
C40 C39 H39B 110.1 . . ?
H39A C39 H39B 108.4 . . ?
O26 C40 C39 105.4(2) . . ?
O26 C40 H5A 110.7 . . ?
C39 C40 H5A 110.7 . . ?
O26 C40 H5B 110.7 . . ?
C39 C40 H5B 110.7 . . ?
H5A C40 H5B 108.8 . . ?
O26 C41 C42 126.4(2) . . ?
O26 C41 C46 113.8(2) . . ?
C42 C41 C46 119.8(2) . . ?
C41 C42 C43 119.9(3) . . ?
C41 C42 H28 120.1 . . ?
C43 C42 H28 120.1 . . ?
C44 C43 C42 120.2(3) . . ?
C44 C43 H23 119.9 . . ?
C42 C43 H23 119.9 . . ?
C43 C44 C45 120.7(3) . . ?
C43 C44 H203 119.7 . . ?
C45 C44 H203 119.7 . . ?
C46 C45 C44 119.3(3) . . ?
C46 C45 H204 120.4 . . ?
C44 C45 H204 120.4 . . ?
O25 C46 C45 126.0(2) . . ?
O25 C46 C41 113.8(2) . . ?
C45 C46 C41 120.2(2) . . ?
O25 C47 C48 105.9(2) . . ?
O25 C47 H25A 110.5 . . ?
C48 C47 H25A 110.5 . . ?
O25 C47 H25B 110.5 . . ?
C48 C47 H25B 110.5 . . ?
H25A C47 H25B 108.7 . . ?
O29 C48 C47 109.1(2) . . ?
O29 C48 H37A 109.9 . . ?
C47 C48 H37A 109.9 . . ?
O29 C48 H37B 109.9 . . ?
C47 C48 H37B 109.9 . . ?
H37A C48 H37B 108.3 . . ?
O29 C49 C50 113.6(2) . . ?
O29 C49 K2 49.72(11) . . ?
C50 C49 K2 82.35(15) . . ?
O29 C49 H49A 108.9 . . ?
C50 C49 H49A 108.9 . . ?
K2 C49 H49A 84.8 . . ?
O29 C49 H49B 108.9 . . ?
C50 C49 H49B 108.9 . . ?
K2 C49 H49B 158.5 . . ?
H49A C49 H49B 107.7 . . ?
O28 C50 C49 109.4(2) . . ?
O28 C50 H1A 109.8 . . ?
C49 C50 H1A 109.8 . . ?
O28 C50 H1B 109.8 . . ?
C49 C50 H1B 109.8 . . ?
H1A C50 H1B 108.2 . . ?
O28 C51 C52 109.4(2) . . ?
O28 C51 H20A 109.8 . . ?
C52 C51 H20A 109.8 . . ?
O28 C51 H20B 109.8 . . ?
C52 C51 H20B 109.8 . . ?
H20A C51 H20B 108.2 . . ?
O27 C52 C51 113.0(3) . . ?
O27 C52 H19A 109.0 . . ?
C51 C52 H19A 109.0 . . ?
O27 C52 H19B 109.0 . . ?
C51 C52 H19B 109.0 . . ?
H19A C52 H19B 107.8 . . ?
O24 C53 C54 108.9(2) . . ?
O24 C53 H29A 109.9 . . ?
C54 C53 H29A 109.9 . . ?
O24 C53 H29B 109.9 . . ?
C54 C53 H29B 109.9 . . ?
H29A C53 H29B 108.3 . . ?
O20 C54 C53 105.8(2) . . ?
O20 C54 H21A 110.6 . . ?
C53 C54 H21A 110.6 . . ?
O20 C54 H21B 110.6 . . ?
C53 C54 H21B 110.6 . . ?
H21A C54 H21B 108.7 . . ?
O20 C55 C56 125.9(2) . . ?
O20 C55 C60 114.3(2) . . ?
C56 C55 C60 119.8(2) . . ?
O20 C55 K2 54.88(11) . . ?
C56 C55 K2 135.24(17) . . ?
C60 C55 K2 79.02(14) . . ?
C55 C56 C57 119.9(3) . . ?
C55 C56 H200 120.1 . . ?
C57 C56 H200 120.1 . . ?
C58 C57 C56 120.5(3) . . ?
C58 C57 H16 119.8 . . ?
C56 C57 H16 119.8 . . ?
C57 C58 C59 120.1(3) . . ?
C57 C58 H11 120.0 . . ?
C59 C58 H11 120.0 . . ?
C60 C59 C58 119.7(3) . . ?
C60 C59 H6 120.1 . . ?
C58 C59 H6 120.1 . . ?
O21 C60 C59 125.9(2) . . ?
O21 C60 C55 114.1(2) . . ?
C59 C60 C55 120.0(2) . . ?
O21 C60 K2 56.18(11) . . ?
C59 C60 K2 135.50(17) . . ?
C55 C60 K2 77.99(14) . . ?
O21 C61 C62 105.9(2) . . ?
O21 C61 H13A 110.6 . . ?
C62 C61 H13A 110.6 . . ?
O21 C61 H13B 110.6 . . ?
C62 C61 H13B 110.6 . . ?
H13A C61 H13B 108.7 . . ?
O22 C62 C61 109.0(2) . . ?
O22 C62 H38A 109.9 . . ?
C61 C62 H38A 109.9 . . ?
O22 C62 H38B 109.9 . . ?
C61 C62 H38B 109.9 . . ?
H38A C62 H38B 108.3 . . ?
O22 C63 C64 112.9(2) . . ?
O22 C63 K2 50.79(11) . . ?
C64 C63 K2 82.69(15) . . ?
O22 C63 H18A 109.0 . . ?
C64 C63 H18A 109.0 . . ?
K2 C63 H18A 159.8 . . ?
O22 C63 H18B 109.0 . . ?
C64 C63 H18B 109.0 . . ?
K2 C63 H18B 82.6 . . ?
H18A C63 H18B 107.8 . . ?
O23 C64 C63 108.5(2) . . ?
O23 C64 H40A 110.0 . . ?
C63 C64 H40A 110.0 . . ?
O23 C64 H40B 110.0 . . ?
C63 C64 H40B 110.0 . . ?
H40A C64 H40B 108.4 . . ?
O23 C65 C66 108.4(2) . . ?
O23 C65 H15A 110.0 . . ?
C66 C65 H15A 110.0 . . ?
O23 C65 H15B 110.0 . . ?
C66 C65 H15B 110.0 . . ?
H15A C65 H15B 108.4 . . ?
O24 C66 C65 113.3(2) . . ?
O24 C66 K2 49.96(11) . . ?
C65 C66 K2 81.97(15) . . ?
O24 C66 H12A 108.9 . . ?
C65 C66 H12A 108.9 . . ?
K2 C66 H12A 84.7 . . ?
O24 C66 H12B 108.9 . . ?
C65 C66 H12B 108.9 . . ?
K2 C66 H12B 158.7 . . ?
H12A C66 H12B 107.7 . . ?
C68 C67 H8A 109.5 . . ?
C68 C67 H8B 109.5 . . ?
H8A C67 H8B 109.5 . . ?
C68 C67 H8C 109.5 . . ?
H8A C67 H8C 109.5 . . ?
H8B C67 H8C 109.5 . . ?
N1 C68 C67 178.8(4) . . ?
C1 Fe1 C2 100.74(13) . . ?
C1 Fe1 C3 99.92(12) . . ?
C2 Fe1 C3 99.25(12) . . ?
C1 Fe1 S1 101.77(9) . . ?
C2 Fe1 S1 103.72(9) . . ?
C3 Fe1 S1 144.63(9) . . ?
C1 Fe1 Fe3 93.86(9) . . ?
C2 Fe1 Fe3 155.70(9) . . ?
C3 Fe1 Fe3 97.22(8) . . ?
S1 Fe1 Fe3 53.86(2) . . ?
C1 Fe1 Fe2 150.91(9) . . ?
C2 Fe1 Fe2 100.59(9) . . ?
C3 Fe1 Fe2 95.91(8) . . ?
S1 Fe1 Fe2 53.79(2) . . ?
Fe3 Fe1 Fe2 59.859(15) . . ?
C5 Fe2 C4 99.38(13) . . ?
C5 Fe2 C6 101.84(13) . . ?
C4 Fe2 C6 100.04(13) . . ?
C5 Fe2 S1 99.47(11) . . ?
C4 Fe2 S1 107.54(10) . . ?
C6 Fe2 S1 141.61(9) . . ?
C5 Fe2 Fe3 104.10(11) . . ?
C4 Fe2 Fe3 152.01(9) . . ?
C6 Fe2 Fe3 89.92(9) . . ?
S1 Fe2 Fe3 53.87(2) . . ?
C5 Fe2 Fe1 152.95(11) . . ?
C4 Fe2 Fe1 92.38(9) . . ?
C6 Fe2 Fe1 99.94(8) . . ?
S1 Fe2 Fe1 53.60(2) . . ?
Fe3 Fe2 Fe1 59.992(15) . . ?
C9 Fe3 C8 98.89(12) . . ?
C9 Fe3 C7 101.81(12) . . ?
C8 Fe3 C7 99.19(12) . . ?
C9 Fe3 S1 102.54(9) . . ?
C8 Fe3 S1 102.73(8) . . ?
C7 Fe3 S1 144.03(9) . . ?
C9 Fe3 Fe2 94.60(9) . . ?
C8 Fe3 Fe2 155.30(8) . . ?
C7 Fe3 Fe2 98.16(9) . . ?
S1 Fe3 Fe2 53.87(2) . . ?
C9 Fe3 Fe1 151.88(9) . . ?
C8 Fe3 Fe1 101.00(8) . . ?
C7 Fe3 Fe1 94.43(9) . . ?
S1 Fe3 Fe1 53.67(2) . . ?
Fe2 Fe3 Fe1 60.149(15) . . ?
O13 K1 O16 74.00(6) . . ?
O13 K1 O12 62.65(6) . . ?
O16 K1 O12 97.29(6) . . ?
O13 K1 O15 74.59(6) . . ?
O16 K1 O15 61.89(5) . . ?
O12 K1 O15 136.52(6) . . ?
O13 K1 O17 111.21(6) . . ?
O16 K1 O17 61.16(6) . . ?
O12 K1 O17 74.02(5) . . ?
O15 K1 O17 117.56(6) . . ?
O13 K1 O10 100.02(5) . . ?
O16 K1 O10 165.39(5) . . ?
O12 K1 O10 91.44(5) . . ?
O15 K1 O10 103.85(5) . . ?
O17 K1 O10 132.97(6) . . ?
O13 K1 O11 117.26(6) . . ?
O16 K1 O11 137.35(5) . . ?
O12 K1 O11 60.96(5) . . ?
O15 K1 O11 157.93(6) . . ?
O17 K1 O11 77.07(6) . . ?
O10 K1 O11 57.26(5) . . ?
O13 K1 O18 164.45(6) . . ?
O16 K1 O18 90.67(7) . . ?
O12 K1 O18 118.28(5) . . ?
O15 K1 O18 100.73(6) . . ?
O17 K1 O18 57.27(6) . . ?
O10 K1 O18 95.49(6) . . ?
O11 K1 O18 72.41(5) . . ?
O13 K1 O14 55.58(5) . . ?
O16 K1 O14 116.98(6) . . ?
O12 K1 O14 91.18(5) . . ?
O15 K1 O14 69.69(5) . . ?
O17 K1 O14 164.25(6) . . ?
O10 K1 O14 50.85(5) . . ?
O11 K1 O14 100.71(5) . . ?
O18 K1 O14 137.39(6) . . ?
O13 K1 O19 129.94(5) . . ?
O16 K1 O19 88.81(6) . . ?
O12 K1 O19 167.33(6) . . ?
O15 K1 O19 56.11(5) . . ?
O17 K1 O19 99.60(5) . . ?
O10 K1 O19 85.01(5) . . ?
O11 K1 O19 107.26(5) . . ?
O18 K1 O19 50.27(5) . . ?
O14 K1 O19 95.94(5) . . ?
O13 K1 C19 96.61(6) . . ?
O16 K1 C19 143.56(6) . . ?
O12 K1 C19 109.62(6) . . ?
O15 K1 C19 81.68(6) . . ?
O17 K1 C19 149.18(7) . . ?
O10 K1 C19 22.31(5) . . ?
O11 K1 C19 78.55(6) . . ?
O18 K1 C19 97.35(7) . . ?
O14 K1 C19 41.18(6) . . ?
O19 K1 C19 70.15(5) . . ?
O13 K1 C11 23.00(6) . . ?
O16 K1 C11 72.21(7) . . ?
O12 K1 C11 42.53(6) . . ?
O15 K1 C11 94.02(7) . . ?
O17 K1 C11 91.50(7) . . ?
O10 K1 C11 107.56(7) . . ?
O11 K1 C11 102.39(7) . . ?
O18 K1 C11 148.77(7) . . ?
O14 K1 C11 73.62(6) . . ?
O19 K1 C11 149.96(7) . . ?
C19 K1 C11 112.02(7) . . ?
O23 K2 O28 94.25(6) . . ?
O23 K2 O29 136.39(5) . . ?
O28 K2 O29 62.83(6) . . ?
O23 K2 O24 62.52(6) . . ?
O28 K2 O24 137.29(6) . . ?
O29 K2 O24 157.05(6) . . ?
O23 K2 O22 61.75(5) . . ?
O28 K2 O22 70.23(5) . . ?
O29 K2 O22 75.27(5) . . ?
O24 K2 O22 118.46(5) . . ?
O23 K2 O27 72.63(5) . . ?
O28 K2 O27 61.30(6) . . ?
O29 K2 O27 117.76(6) . . ?
O24 K2 O27 77.11(5) . . ?
O22 K2 O27 108.46(5) . . ?
O23 K2 O25 166.23(5) . . ?
O28 K2 O25 91.39(5) . . ?
O29 K2 O25 57.14(5) . . ?
O24 K2 O25 105.22(5) . . ?
O22 K2 O25 132.02(5) . . ?
O27 K2 O25 99.33(5) . . ?
O23 K2 O20 90.62(5) . . ?
O28 K2 O20 165.28(6) . . ?
O29 K2 O20 104.48(5) . . ?
O24 K2 O20 56.86(5) . . ?
O22 K2 O20 100.19(5) . . ?
O27 K2 O20 133.39(5) . . ?
O25 K2 O20 87.02(5) . . ?
O23 K2 O26 116.96(5) . . ?
O28 K2 O26 90.83(5) . . ?
O29 K2 O26 100.88(5) . . ?
O24 K2 O26 72.13(5) . . ?
O22 K2 O26 160.45(5) . . ?
O27 K2 O26 55.81(5) . . ?
O25 K2 O26 50.30(5) . . ?
O20 K2 O26 99.33(5) . . ?
O23 K2 O21 89.40(5) . . ?
O28 K2 O21 115.82(5) . . ?
O29 K2 O21 71.38(5) . . ?
O24 K2 O21 100.16(5) . . ?
O22 K2 O21 55.99(5) . . ?
O27 K2 O21 161.09(5) . . ?
O25 K2 O21 99.44(5) . . ?
O20 K2 O21 50.26(4) . . ?
O26 K2 O21 141.69(5) . . ?
O23 K2 C49 117.72(6) . . ?
O28 K2 C49 42.66(7) . . ?
O29 K2 C49 22.83(6) . . ?
O24 K2 C49 179.70(6) . . ?
O22 K2 C49 61.83(6) . . ?
O27 K2 C49 102.78(7) . . ?
O25 K2 C49 74.52(6) . . ?
O20 K2 C49 123.22(6) . . ?
O26 K2 C49 107.58(6) . . ?
O21 K2 C49 80.03(6) . . ?
O23 K2 C55 108.56(6) . . ?
O28 K2 C55 144.65(6) . . ?
O29 K2 C55 82.28(6) . . ?
O24 K2 C55 78.00(6) . . ?
O22 K2 C55 96.76(6) . . ?
O27 K2 C55 150.77(6) . . ?
O25 K2 C55 72.82(5) . . ?
O20 K2 C55 22.30(5) . . ?
O26 K2 C55 101.74(5) . . ?
O21 K2 C55 40.86(5) . . ?
C49 K2 C55 102.03(7) . . ?
C19 O10 C20 118.6(2) . . ?
C19 O10 K1 104.90(13) . . ?
C20 O10 K1 113.54(14) . . ?
C21 O11 C22 112.61(19) . . ?
C21 O11 K1 118.75(14) . . ?
C22 O11 K1 108.84(15) . . ?
C23 O12 C10 112.4(2) . . ?
C23 O12 K1 118.18(15) . . ?
C10 O12 K1 115.05(15) . . ?
C12 O13 C11 113.1(2) . . ?
C12 O13 K1 125.55(15) . . ?
C11 O13 K1 107.37(15) . . ?
C14 O14 C13 118.1(2) . . ?
C14 O14 K1 101.60(14) . . ?
C13 O14 K1 110.45(14) . . ?
C33 O15 C34 112.7(2) . . ?
C33 O15 K1 124.58(15) . . ?
C34 O15 K1 108.04(14) . . ?
C35 O16 C36 110.6(2) . . ?
C35 O16 K1 116.33(16) . . ?
C36 O16 K1 117.31(19) . . ?
C37 O17 C24 113.9(3) . . ?
C37 O17 K1 108.86(17) . . ?
C24 O17 K1 119.31(18) . . ?
C26 O18 C25 118.4(3) . . ?
C26 O18 K1 108.95(15) . . ?
C25 O18 K1 109.80(17) . . ?
C31 O19 C32 117.5(2) . . ?
C31 O19 K1 106.78(15) . . ?
C32 O19 K1 109.94(15) . . ?
C55 O20 C54 118.6(2) . . ?
C55 O20 K2 102.81(13) . . ?
C54 O20 K2 109.81(14) . . ?
C60 O21 C61 117.75(19) . . ?
C60 O21 K2 101.53(13) . . ?
C61 O21 K2 111.30(14) . . ?
C62 O22 C63 113.90(19) . . ?
C62 O22 K2 123.00(14) . . ?
C63 O22 K2 106.45(14) . . ?
C65 O23 C64 112.9(2) . . ?
C65 O23 K2 116.96(16) . . ?
C64 O23 K2 118.30(15) . . ?
C53 O24 C66 113.3(2) . . ?
C53 O24 K2 121.84(15) . . ?
C66 O24 K2 107.27(15) . . ?
C46 O25 C47 118.5(2) . . ?
C46 O25 K2 104.40(13) . . ?
C47 O25 K2 110.80(13) . . ?
C41 O26 C40 118.5(2) . . ?
C41 O26 K2 103.19(13) . . ?
C40 O26 K2 111.85(14) . . ?
C39 O27 C52 112.7(2) . . ?
C39 O27 K2 121.37(15) . . ?
C52 O27 K2 107.66(16) . . ?
C51 O28 C50 111.4(2) . . ?
C51 O28 K2 118.71(16) . . ?
C50 O28 K2 116.21(16) . . ?
C48 O29 C49 112.91(19) . . ?
C48 O29 K2 121.79(14) . . ?
C49 O29 K2 107.44(15) . . ?
Fe1 S1 Fe3 72.48(2) . . ?
Fe1 S1 Fe2 72.61(2) . . ?
Fe3 S1 Fe2 72.26(2) . . ?

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
O12 C10 C11 O13 -65.8(3) . . . . ?
O12 C10 C11 K1 -25.22(18) . . . . ?
O13 C12 C13 O14 -61.5(3) . . . . ?
O14 C14 C15 C16 179.5(2) . . . . ?
C19 C14 C15 C16 -0.4(4) . . . . ?
K1 C14 C15 C16 -103.5(3) . . . . ?
C14 C15 C16 C17 -0.7(4) . . . . ?
C15 C16 C17 C18 0.7(4) . . . . ?
C16 C17 C18 C19 0.3(4) . . . . ?
C17 C18 C19 O10 178.6(2) . . . . ?
C17 C18 C19 C14 -1.3(4) . . . . ?
C17 C18 C19 K1 107.6(3) . . . . ?
O14 C14 C19 O10 1.6(3) . . . . ?
C15 C14 C19 O10 -178.5(2) . . . . ?
K1 C14 C19 O10 -41.43(17) . . . . ?
O14 C14 C19 C18 -178.5(2) . . . . ?
C15 C14 C19 C18 1.4(4) . . . . ?
K1 C14 C19 C18 138.5(2) . . . . ?
O14 C14 C19 K1 43.03(17) . . . . ?
C15 C14 C19 K1 -137.1(2) . . . . ?
O10 C20 C21 O11 64.2(3) . . . . ?
O11 C22 C23 O12 63.0(3) . . . . ?
O17 C24 C25 O18 -65.1(3) . . . . ?
O18 C26 C27 C28 178.8(3) . . . . ?
C31 C26 C27 C28 -1.3(5) . . . . ?
C26 C27 C28 C29 0.5(6) . . . . ?
C27 C28 C29 C30 0.2(6) . . . . ?
C28 C29 C30 C31 -0.1(5) . . . . ?
C29 C30 C31 O19 179.6(3) . . . . ?
C29 C30 C31 C26 -0.7(4) . . . . ?
O18 C26 C31 C30 -178.7(2) . . . . ?
C27 C26 C31 C30 1.4(4) . . . . ?
O18 C26 C31 O19 1.1(3) . . . . ?
C27 C26 C31 O19 -178.8(3) . . . . ?
O19 C32 C33 O15 59.7(3) . . . . ?
O15 C34 C35 O16 66.0(3) . . . . ?
K1 C34 C35 O16 25.5(2) . . . . ?
O16 C36 C37 O17 -66.5(4) . . . . ?
O27 C39 C40 O26 65.3(3) . . . . ?
O26 C41 C42 C43 -179.7(2) . . . . ?
C46 C41 C42 C43 0.8(4) . . . . ?
C41 C42 C43 C44 0.3(4) . . . . ?
C42 C43 C44 C45 -0.3(4) . . . . ?
C43 C44 C45 C46 -0.9(4) . . . . ?
C44 C45 C46 O25 -177.5(2) . . . . ?
C44 C45 C46 C41 2.0(4) . . . . ?
O26 C41 C46 O25 -2.0(3) . . . . ?
C42 C41 C46 O25 177.6(2) . . . . ?
O26 C41 C46 C45 178.5(2) . . . . ?
C42 C41 C46 C45 -2.0(4) . . . . ?
O25 C47 C48 O29 -63.4(3) . . . . ?
O29 C49 C50 O28 -64.0(3) . . . . ?
K2 C49 C50 O28 -24.34(18) . . . . ?
O28 C51 C52 O27 63.3(3) . . . . ?
O24 C53 C54 O20 -64.1(3) . . . . ?
O20 C55 C56 C57 -178.5(2) . . . . ?
C60 C55 C56 C57 0.8(4) . . . . ?
K2 C55 C56 C57 -104.6(3) . . . . ?
C55 C56 C57 C58 -0.6(4) . . . . ?
C56 C57 C58 C59 0.0(4) . . . . ?
C57 C58 C59 C60 0.6(4) . . . . ?
C58 C59 C60 O21 179.7(2) . . . . ?
C58 C59 C60 C55 -0.4(4) . . . . ?
C58 C59 C60 K2 103.8(3) . . . . ?
O20 C55 C60 O21 -1.0(3) . . . . ?
C56 C55 C60 O21 179.7(2) . . . . ?
K2 C55 C60 O21 -44.09(17) . . . . ?
O20 C55 C60 C59 179.1(2) . . . . ?
C56 C55 C60 C59 -0.2(4) . . . . ?
K2 C55 C60 C59 136.0(2) . . . . ?
O20 C55 C60 K2 43.10(17) . . . . ?
C56 C55 C60 K2 -136.2(2) . . . . ?
O21 C61 C62 O22 62.6(2) . . . . ?
O22 C63 C64 O23 64.3(3) . . . . ?
K2 C63 C64 O23 22.61(19) . . . . ?
O23 C65 C66 O24 -65.1(3) . . . . ?
O23 C65 C66 K2 -25.3(2) . . . . ?
C18 C19 O10 C20 3.0(3) . . . . ?
C14 C19 O10 C20 -177.1(2) . . . . ?
K1 C19 O10 C20 128.0(2) . . . . ?
C18 C19 O10 K1 -125.0(2) . . . . ?
C14 C19 O10 K1 54.9(2) . . . . ?
C21 C20 O10 C19 174.6(2) . . . . ?
C21 C20 O10 K1 -61.5(2) . . . . ?
C20 C21 O11 C22 -166.2(2) . . . . ?
C20 C21 O11 K1 -37.3(3) . . . . ?
C23 C22 O11 C21 80.1(3) . . . . ?
C23 C22 O11 K1 -53.7(2) . . . . ?
C22 C23 O12 C10 -175.3(2) . . . . ?
C22 C23 O12 K1 -37.5(3) . . . . ?
C11 C10 O12 C23 175.0(2) . . . . ?
C11 C10 O12 K1 35.8(3) . . . . ?
C13 C12 O13 C11 167.0(2) . . . . ?
C13 C12 O13 K1 32.2(3) . . . . ?
C10 C11 O13 C12 -84.7(3) . . . . ?
K1 C11 O13 C12 -142.7(2) . . . . ?
C10 C11 O13 K1 58.0(3) . . . . ?
C15 C14 O14 C13 6.1(3) . . . . ?
C19 C14 O14 C13 -174.0(2) . . . . ?
K1 C14 O14 C13 -120.9(2) . . . . ?
C15 C14 O14 K1 127.0(2) . . . . ?
C19 C14 O14 K1 -53.1(2) . . . . ?
C12 C13 O14 C14 178.8(2) . . . . ?
C12 C13 O14 K1 62.6(2) . . . . ?
C32 C33 O15 C34 -163.5(2) . . . . ?
C32 C33 O15 K1 -29.4(3) . . . . ?
C35 C34 O15 C33 83.1(3) . . . . ?
K1 C34 O15 C33 141.6(2) . . . . ?
C35 C34 O15 K1 -58.5(2) . . . . ?
C34 C35 O16 C36 -174.0(3) . . . . ?
C34 C35 O16 K1 -36.9(3) . . . . ?
C37 C36 O16 C35 178.7(3) . . . . ?
C37 C36 O16 K1 42.0(4) . . . . ?
C36 C37 O17 C24 -81.2(3) . . . . ?
C36 C37 O17 K1 54.6(3) . . . . ?
C25 C24 O17 C37 163.4(2) . . . . ?
C25 C24 O17 K1 32.5(3) . . . . ?
C27 C26 O18 C25 0.1(4) . . . . ?
C31 C26 O18 C25 -179.8(2) . . . . ?
C27 C26 O18 K1 126.4(3) . . . . ?
C31 C26 O18 K1 -53.5(2) . . . . ?
C24 C25 O18 C26 -168.4(2) . . . . ?
C24 C25 O18 K1 65.7(2) . . . . ?
C30 C31 O19 C32 -7.8(4) . . . . ?
C26 C31 O19 C32 172.4(2) . . . . ?
C30 C31 O19 K1 -131.8(3) . . . . ?
C26 C31 O19 K1 48.5(2) . . . . ?
C33 C32 O19 C31 177.0(2) . . . . ?
C33 C32 O19 K1 -60.7(2) . . . . ?
C56 C55 O20 C54 2.9(4) . . . . ?
C60 C55 O20 C54 -176.4(2) . . . . ?
K2 C55 O20 C54 -121.3(2) . . . . ?
C56 C55 O20 K2 124.2(2) . . . . ?
C60 C55 O20 K2 -55.1(2) . . . . ?
C53 C54 O20 C55 -179.2(2) . . . . ?
C53 C54 O20 K2 63.1(2) . . . . ?
C59 C60 O21 C61 -3.3(3) . . . . ?
C55 C60 O21 C61 176.7(2) . . . . ?
K2 C60 O21 C61 121.8(2) . . . . ?
C59 C60 O21 K2 -125.1(2) . . . . ?
C55 C60 O21 K2 55.0(2) . . . . ?
C62 C61 O21 C60 -177.6(2) . . . . ?
C62 C61 O21 K2 -61.1(2) . . . . ?
C61 C62 O22 C63 -165.7(2) . . . . ?
C61 C62 O22 K2 -34.6(3) . . . . ?
C64 C63 O22 C62 80.3(3) . . . . ?
K2 C63 O22 C62 138.8(2) . . . . ?
C64 C63 O22 K2 -58.4(2) . . . . ?
C66 C65 O23 C64 179.7(2) . . . . ?
C66 C65 O23 K2 37.4(3) . . . . ?
C63 C64 O23 C65 -175.5(2) . . . . ?
C63 C64 O23 K2 -33.7(3) . . . . ?
C54 C53 O24 C66 164.2(2) . . . . ?
C54 C53 O24 K2 33.8(3) . . . . ?
C65 C66 O24 C53 -81.5(3) . . . . ?
K2 C66 O24 C53 -137.4(2) . . . . ?
C65 C66 O24 K2 55.9(3) . . . . ?
C45 C46 O25 C47 2.6(3) . . . . ?
C41 C46 O25 C47 -176.9(2) . . . . ?
C45 C46 O25 K2 126.4(2) . . . . ?
C41 C46 O25 K2 -53.1(2) . . . . ?
C48 C47 O25 C46 -178.42(19) . . . . ?
C48 C47 O25 K2 61.0(2) . . . . ?
C42 C41 O26 C40 -0.2(3) . . . . ?
C46 C41 O26 C40 179.3(2) . . . . ?
C42 C41 O26 K2 -124.4(2) . . . . ?
C46 C41 O26 K2 55.1(2) . . . . ?
C39 C40 O26 C41 177.1(2) . . . . ?
C39 C40 O26 K2 -63.1(2) . . . . ?
C40 C39 O27 C52 -167.0(2) . . . . ?
C40 C39 O27 K2 -37.2(3) . . . . ?
C51 C52 O27 C39 82.3(3) . . . . ?
C51 C52 O27 K2 -54.2(3) . . . . ?
C52 C51 O28 C50 -176.0(2) . . . . ?
C52 C51 O28 K2 -36.9(3) . . . . ?
C49 C50 O28 C51 175.6(2) . . . . ?
C49 C50 O28 K2 35.4(3) . . . . ?
C47 C48 O29 C49 165.4(2) . . . . ?
C47 C48 O29 K2 35.2(3) . . . . ?
C50 C49 O29 C48 -81.1(3) . . . . ?
K2 C49 O29 C48 -137.1(2) . . . . ?
C50 C49 O29 K2 56.0(2) . . . . ?

_refine_diff_density_max         0.485
_refine_diff_density_min         -0.659
_refine_diff_density_rms         0.072



####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1544152'
_audit_update_record             
;
2017-04-15 deposited with the CCDC.
2017-06-22 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT097_shelx               
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       3.34 eA-3  
RESPONSE: Large density likely due to some disorder in the crystal
;
_vrf_PLAT910_shelx               
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min)          27 Note  
RESPONSE: Reflections likely blocked by the beam stop
;
_vrf_PLAT971_shelx               
;
PROBLEM: Check Calcd Residual Density  1.40A From     Fe3       3.39 eA-3  
RESPONSE: Large density likely due to some disorder in the crystal
;
# 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            'C72 H90 Fe5 K2 O33 S4'
_chemical_formula_weight         1969.12

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'

_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                   14.8881(13)
_cell_length_b                   15.2863(13)
_cell_length_c                   20.8167(18)
_cell_angle_alpha                92.417(3)
_cell_angle_beta                 96.261(3)
_cell_angle_gamma                115.604(3)
_cell_volume                     4225.7(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    19338
_cell_measurement_theta_min      3
_cell_measurement_theta_max      25

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_F_000             2036
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    1.119
_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     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Rigaku ADC12 Saturn 724+ CCD'
_diffrn_measurement_method       ω-scans
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            68085
_diffrn_reflns_av_unetI/netI     0.0495
_diffrn_reflns_av_R_equivalents  0.0477
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.005
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             19338
_reflns_number_gt                15302
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0921P)²+22.3407P] 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         19338
_refine_ls_number_parameters     1045
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0932
_refine_ls_R_factor_gt           0.0748
_refine_ls_wR_factor_ref         0.2120
_refine_ls_wR_factor_gt          0.1992
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.4382(4) 0.3809(4) 0.2664(2) 0.0266(10) Uani 1 1 d . . . . .
C2 C 0.4005(4) 0.3041(4) 0.3779(3) 0.0311(11) Uani 1 1 d . . . . .
C3 C 0.3539(4) 0.1835(4) 0.2683(3) 0.0305(11) Uani 1 1 d . . . . .
C4 C 0.3083(4) 0.4885(4) 0.2851(3) 0.0304(11) Uani 1 1 d . . . . .
C5 C 0.1085(4) 0.3728(4) 0.2904(2) 0.0271(10) Uani 1 1 d . . . . .
C6 C 0.2632(4) 0.4122(4) 0.3934(3) 0.0340(12) Uani 1 1 d . . . . .
C7 C -0.0634(4) -0.1710(4) 0.2244(3) 0.0404(13) Uani 1 1 d . . . . .
C8 C -0.2007(5) -0.1058(5) 0.2137(3) 0.0431(14) Uani 1 1 d . . . . .
C9 C -0.0589(4) -0.0445(4) 0.3194(3) 0.0353(12) Uani 1 1 d . . . . .
C10 C -0.1433(6) -0.0463(6) 0.0838(3) 0.0527(18) Uani 1 1 d . . . . .
C11 C -0.0014(5) -0.0987(5) 0.0922(3) 0.0427(14) Uani 1 1 d . . . . .
C12 C 0.0554(7) 0.0947(5) 0.0806(3) 0.0548(18) Uani 1 1 d . . . . .
C13 C 0.3599(4) 0.9989(4) 0.5965(2) 0.0259(10) Uani 1 1 d . . . . .
C14 C 0.3583(4) 1.0498(4) 0.6519(3) 0.0364(12) Uani 1 1 d . . . . .
H26 H 0.328467 1.092156 0.649997 0.044 Uiso 1 1 calc R U . . .
C15 C 0.4026(5) 1.0368(5) 0.7117(3) 0.0432(15) Uani 1 1 d . . . . .
H41 H 0.402612 1.071340 0.749561 0.052 Uiso 1 1 calc R U . . .
C16 C 0.4454(5) 0.9741(5) 0.7146(3) 0.0443(15) Uani 1 1 d . . . . .
H11 H 0.474971 0.966767 0.754441 0.053 Uiso 1 1 calc R U . . .
C17 C 0.4454(4) 0.9208(4) 0.6589(3) 0.0331(12) Uani 1 1 d . . . . .
H205 H 0.473727 0.877311 0.661344 0.040 Uiso 1 1 calc R U . . .
C18 C 0.4025(3) 0.9334(4) 0.5993(2) 0.0258(10) Uani 1 1 d . . . . .
C19 C 0.4433(3) 0.8223(4) 0.5385(3) 0.0268(10) Uani 1 1 d . . . . .
H39A H 0.407320 0.764019 0.559367 0.032 Uiso 1 1 calc R U . . .
H39B H 0.512174 0.854972 0.560194 0.032 Uiso 1 1 calc R U . . .
C20 C 0.4408(4) 0.7972(4) 0.4679(3) 0.0320(11) Uani 1 1 d . . . . .
H29A H 0.474584 0.856194 0.447187 0.038 Uiso 1 1 calc R U . . .
H29B H 0.475407 0.756735 0.462741 0.038 Uiso 1 1 calc R U . . .
C21 C 0.3270(4) 0.7378(4) 0.3687(3) 0.0337(12) Uani 1 1 d . . . . .
H19A H 0.262170 0.684339 0.351998 0.040 Uiso 1 1 calc R U . . .
H19B H 0.378641 0.722175 0.354360 0.040 Uiso 1 1 calc R U . . .
C22 C 0.3335(4) 0.8283(4) 0.3410(3) 0.0346(12) Uani 1 1 d . . . . .
H30A H 0.396988 0.882965 0.358577 0.042 Uiso 1 1 calc R U . . .
H30B H 0.330408 0.820727 0.294179 0.042 Uiso 1 1 calc R U . . .
C23 C 0.2571(4) 0.9366(4) 0.3362(3) 0.0347(12) Uani 1 1 d . . . . .
H21A H 0.250351 0.933578 0.289185 0.042 Uiso 1 1 calc R U . . .
H21B H 0.321632 0.989782 0.353756 0.042 Uiso 1 1 calc R U . . .
C24 C 0.1740(4) 0.9536(4) 0.3597(3) 0.0339(12) Uani 1 1 d . . . . .
H50A H 0.172978 1.010809 0.341866 0.041 Uiso 1 1 calc R U . . .
H50B H 0.110301 0.898281 0.343551 0.041 Uiso 1 1 calc R U . . .
C25 C 0.2466(4) 1.0645(4) 0.4551(3) 0.0306(11) Uani 1 1 d . . . . .
H4A H 0.212618 1.105213 0.446047 0.037 Uiso 1 1 calc R U . . .
H4B H 0.308180 1.089945 0.435686 0.037 Uiso 1 1 calc R U . . .
C26 C 0.2705(4) 1.0652(4) 0.5270(3) 0.0304(11) Uani 1 1 d . . . . .
H12A H 0.312752 1.131094 0.546828 0.036 Uiso 1 1 calc R U . . .
H12B H 0.209264 1.038719 0.546782 0.036 Uiso 1 1 calc R U . . .
C27 C 0.2035(3) 0.6171(3) 0.5662(2) 0.0214(9) Uani 1 1 d . . . . .
C28 C 0.2644(4) 0.5704(4) 0.5761(3) 0.0266(10) Uani 1 1 d . . . . .
H201 H 0.265820 0.528217 0.543150 0.032 Uiso 1 1 calc R U . . .
C29 C 0.3242(4) 0.5873(4) 0.6364(3) 0.0302(11) Uani 1 1 d . . . . .
H16 H 0.365020 0.555728 0.643534 0.036 Uiso 1 1 calc R U . . .
C30 C 0.3229(4) 0.6503(4) 0.6851(3) 0.0320(11) Uani 1 1 d . . . . .
H18 H 0.362328 0.660524 0.725090 0.038 Uiso 1 1 calc R U . . .
C31 C 0.2627(4) 0.6987(4) 0.6748(2) 0.0250(10) Uani 1 1 d . . . . .
H203 H 0.262887 0.742291 0.707461 0.030 Uiso 1 1 calc R U . . .
C32 C 0.2025(3) 0.6816(3) 0.6156(2) 0.0205(9) Uani 1 1 d . . . . .
C33 C 0.1345(3) 0.7929(3) 0.6445(2) 0.0219(9) Uani 1 1 d . . . . .
H13A H 0.197443 0.851865 0.651952 0.026 Uiso 1 1 calc R U . . .
H13B H 0.120174 0.766042 0.685679 0.026 Uiso 1 1 calc R U . . .
C34 C 0.0510(4) 0.8139(4) 0.6147(2) 0.0265(10) Uani 1 1 d . . . . .
H20A H -0.010703 0.753922 0.605107 0.032 Uiso 1 1 calc R U . . .
H20B H 0.039937 0.857527 0.644557 0.032 Uiso 1 1 calc R U . . .
C35 C -0.0047(4) 0.8624(4) 0.5163(3) 0.0287(10) Uani 1 1 d . . . . .
H24A H 0.021608 0.915355 0.489145 0.034 Uiso 1 1 calc R U . . .
H24B H -0.046391 0.876430 0.543741 0.034 Uiso 1 1 calc R U . . .
C36 C -0.0683(4) 0.7695(4) 0.4738(3) 0.0294(11) Uani 1 1 d . . . . .
H36A H -0.094121 0.715673 0.500354 0.035 Uiso 1 1 calc R U . . .
H36B H -0.125000 0.774359 0.449383 0.035 Uiso 1 1 calc R U . . .
C37 C -0.0643(4) 0.6655(4) 0.3880(3) 0.0330(12) Uani 1 1 d . . . . .
H38A H -0.116934 0.671683 0.359588 0.040 Uiso 1 1 calc R U . . .
H38B H -0.095423 0.610719 0.412974 0.040 Uiso 1 1 calc R U . . .
C38 C 0.0066(4) 0.6485(4) 0.3482(2) 0.0315(11) Uani 1 1 d . . . . .
H10A H -0.031796 0.591397 0.317435 0.038 Uiso 1 1 calc R U . . .
H10B H 0.037050 0.703912 0.323547 0.038 Uiso 1 1 calc R U . . .
C39 C 0.0515(4) 0.5400(4) 0.4074(3) 0.0296(11) Uani 1 1 d . . . . .
H32A H 0.038845 0.492469 0.371055 0.036 Uiso 1 1 calc R U . . .
H32B H -0.010144 0.521923 0.426220 0.036 Uiso 1 1 calc R U . . .
C40 C 0.1333(4) 0.5421(4) 0.4573(2) 0.0266(10) Uani 1 1 d . . . . .
H28A H 0.116566 0.477412 0.470563 0.032 Uiso 1 1 calc R U . . .
H28B H 0.196599 0.565272 0.439919 0.032 Uiso 1 1 calc R U . . .
C41 C 0.8536(3) 0.4576(4) -0.0915(2) 0.0243(9) Uani 1 1 d . . . . .
C42 C 0.8427(4) 0.4756(4) -0.1559(3) 0.0301(11) Uani 1 1 d . . . . .
H404 H 0.826545 0.525911 -0.167036 0.036 Uiso 1 1 calc R U . . .
C43 C 0.8561(4) 0.4185(4) -0.2034(3) 0.0330(12) Uani 1 1 d . . . . .
H14 H 0.847539 0.429781 -0.246672 0.040 Uiso 1 1 calc R U . . .
C44 C 0.8817(4) 0.3452(4) -0.1877(3) 0.0320(12) Uani 1 1 d . . . . .
H15 H 0.891119 0.307701 -0.220295 0.038 Uiso 1 1 calc R U . . .
C45 C 0.8939(4) 0.3267(4) -0.1227(2) 0.0265(10) Uani 1 1 d . . . . .
H3 H 0.911704 0.277333 -0.111934 0.032 Uiso 1 1 calc R U . . .
C46 C 0.8794(3) 0.3817(4) -0.0753(2) 0.0212(9) Uani 1 1 d . . . . .
C47 C 0.9065(4) 0.2920(4) 0.0104(2) 0.0233(9) Uani 1 1 d . . . . .
H35A H 0.969784 0.298927 -0.002353 0.028 Uiso 1 1 calc R U . . .
H35B H 0.853658 0.229646 -0.009060 0.028 Uiso 1 1 calc R U . . .
C48 C 0.9124(4) 0.2982(4) 0.0824(2) 0.0283(10) Uani 1 1 d . . . . .
H7A H 0.929693 0.248401 0.099199 0.034 Uiso 1 1 calc R U . . .
H7B H 0.963929 0.361464 0.101478 0.034 Uiso 1 1 calc R U . . .
C49 C 0.8202(4) 0.3139(4) 0.1650(2) 0.0345(12) Uani 1 1 d . . . . .
H37A H 0.865107 0.294970 0.191759 0.041 Uiso 1 1 calc R U . . .
H37B H 0.753616 0.280291 0.177465 0.041 Uiso 1 1 calc R U . . .
C50 C 0.8553(4) 0.4210(5) 0.1776(3) 0.0366(13) Uani 1 1 d . . . . .
H40A H 0.862455 0.438931 0.223739 0.044 Uiso 1 1 calc R U . . .
H40B H 0.920288 0.455495 0.163129 0.044 Uiso 1 1 calc R U . . .
C51 C 0.8122(4) 0.5486(5) 0.1509(3) 0.0438(15) Uani 1 1 d . . . . .
H43A H 0.877627 0.583841 0.137249 0.053 Uiso 1 1 calc R U . . .
H43B H 0.816938 0.569628 0.196326 0.053 Uiso 1 1 calc R U . . .
C52 C 0.7358(5) 0.5701(5) 0.1110(3) 0.0427(14) Uani 1 1 d . . . . .
H8A H 0.670524 0.533014 0.124391 0.051 Uiso 1 1 calc R U . . .
H8B H 0.752837 0.638760 0.119522 0.051 Uiso 1 1 calc R U . . .
C53 C 0.8037(4) 0.6218(4) 0.0132(3) 0.0407(14) Uani 1 1 d . . . . .
H44A H 0.868713 0.644405 0.039865 0.049 Uiso 1 1 calc R U . . .
H44B H 0.787845 0.676665 0.009067 0.049 Uiso 1 1 calc R U . . .
C54 C 0.8070(4) 0.5804(4) -0.0522(3) 0.0355(12) Uani 1 1 d . . . . .
H5A H 0.740606 0.551419 -0.077660 0.043 Uiso 1 1 calc R U . . .
H5B H 0.852613 0.630871 -0.075487 0.043 Uiso 1 1 calc R U . . .
C55 C 0.6392(4) 0.1403(4) -0.0881(3) 0.0360(13) Uani 1 1 d . . . . .
C56 C 0.6839(5) 0.1149(5) -0.1359(3) 0.0461(16) Uani 1 1 d . . . . .
H33 H 0.681095 0.137154 -0.176610 0.055 Uiso 1 1 calc R U . . .
C57 C 0.7317(5) 0.0581(5) -0.1239(4) 0.0507(17) Uani 1 1 d . . . . .
H46 H 0.761930 0.042357 -0.156365 0.061 Uiso 1 1 calc R U . . .
C58 C 0.7359(5) 0.0243(5) -0.0657(4) 0.055(2) Uani 1 1 d . . . . .
H20 H 0.769808 -0.013922 -0.058294 0.066 Uiso 1 1 calc R U . . .
C59 C 0.6891(5) 0.0461(5) -0.0151(4) 0.0490(16) Uani 1 1 d . . . . .
H9 H 0.691308 0.022067 0.025091 0.059 Uiso 1 1 calc R U . . .
C60 C 0.6403(4) 0.1040(4) -0.0276(3) 0.0376(13) Uani 1 1 d . . . . .
C61 C 0.5905(5) 0.1006(4) 0.0788(3) 0.0417(14) Uani 1 1 d . . . . .
H45A H 0.658241 0.127209 0.102074 0.050 Uiso 1 1 calc R U . . .
H45B H 0.561251 0.030040 0.076638 0.050 Uiso 1 1 calc R U . . .
C62 C 0.5281(5) 0.1379(5) 0.1118(3) 0.0457(16) Uani 1 1 d . . . . .
H23A H 0.461430 0.113572 0.087057 0.055 Uiso 1 1 calc R U . . .
H23B H 0.521204 0.115991 0.154803 0.055 Uiso 1 1 calc R U . . .
C63 C 0.5136(5) 0.2860(5) 0.1320(3) 0.0517(18) Uani 1 1 d . . . . .
H48A H 0.555526 0.352394 0.151130 0.062 Uiso 1 1 calc R U . . .
H48B H 0.473757 0.250587 0.164430 0.062 Uiso 1 1 calc R U . . .
C64 C 0.4449(5) 0.2878(6) 0.0755(4) 0.0544(19) Uani 1 1 d . . . . .
H40G H 0.404384 0.222284 0.054589 0.065 Uiso 1 1 calc R U . . .
H40H H 0.400106 0.313267 0.089699 0.065 Uiso 1 1 calc R U . . .
C65 C 0.4467(5) 0.3492(6) -0.0285(4) 0.0542(18) Uani 1 1 d . . . . .
H31A H 0.399043 0.374332 -0.019779 0.065 Uiso 1 1 calc R U . . .
H31B H 0.409408 0.283408 -0.049673 0.065 Uiso 1 1 calc R U . . .
C66 C 0.5179(5) 0.4130(6) -0.0717(4) 0.0559(19) Uani 1 1 d . . . . .
H1A H 0.479240 0.420439 -0.109921 0.067 Uiso 1 1 calc R U . . .
H1B H 0.558222 0.477112 -0.048649 0.067 Uiso 1 1 calc R U . . .
C67 C 0.5371(5) 0.3021(5) -0.1457(3) 0.0493(17) Uani 1 1 d . . . . .
H40E H 0.533696 0.333327 -0.184939 0.059 Uiso 1 1 calc R U . . .
H40F H 0.469136 0.257839 -0.139692 0.059 Uiso 1 1 calc R U . . .
C68 C 0.5967(4) 0.2482(5) -0.1519(3) 0.0421(15) Uani 1 1 d . . . . .
H40C H 0.569509 0.201845 -0.190327 0.051 Uiso 1 1 calc R U . . .
H40D H 0.665923 0.292498 -0.155123 0.051 Uiso 1 1 calc R U . . .
C69 C 0.6927(6) 0.6692(6) 0.2817(4) 0.062(2) Uani 1 1 d . . . . .
H60F H 0.667914 0.646465 0.236684 0.094 Uiso 1 1 calc R U . . .
H60G H 0.754598 0.727684 0.285362 0.094 Uiso 1 1 calc R U . . .
H60H H 0.704216 0.620068 0.303433 0.094 Uiso 1 1 calc R U . . .
C70 C 0.6174(6) 0.6899(6) 0.3120(4) 0.0545(17) Uani 1 1 d . . . . .
H60D H 0.605038 0.738196 0.288842 0.065 Uiso 1 1 calc R U . . .
H60E H 0.554738 0.630754 0.306883 0.065 Uiso 1 1 calc R U . . .
C71 C 0.6412(6) 0.6522(5) 0.4191(4) 0.0558(18) Uani 1 1 d . . . . .
H25A H 0.670121 0.683869 0.462669 0.067 Uiso 1 1 calc R U . . .
H25B H 0.683722 0.623774 0.405127 0.067 Uiso 1 1 calc R U . . .
C72 C 0.5409(6) 0.5722(5) 0.4222(4) 0.0517(16) Uani 1 1 d . . . . .
H60A H 0.547381 0.527760 0.451524 0.078 Uiso 1 1 calc R U . . .
H60B H 0.498279 0.598627 0.437516 0.078 Uiso 1 1 calc R U . . .
H60C H 0.511928 0.538323 0.379774 0.078 Uiso 1 1 calc R U . . .
Fe1 Fe 0.33724(5) 0.28757(5) 0.29706(3) 0.02276(16) Uani 1 1 d . . . . .
Fe2 Fe 0.22924(5) 0.37352(5) 0.30871(3) 0.02349(16) Uani 1 1 d . . . . .
Fe3 Fe 0.11027(6) 0.15835(6) 0.23946(4) 0.02914(17) Uani 1 1 d . . . . .
Fe4 Fe -0.06779(6) -0.05723(6) 0.23272(4) 0.03002(18) Uani 1 1 d . . . . .
Fe5 Fe -0.01986(7) -0.00047(6) 0.12578(4) 0.03485(19) Uani 1 1 d . . . . .
K1 K 0.19139(7) 0.80378(7) 0.47723(5) 0.01937(19) Uani 1 1 d . . . . .
K2 K 0.69005(7) 0.34655(8) 0.02122(5) 0.0243(2) Uani 1 1 d . . . . .
O1 O 0.5028(3) 0.4423(3) 0.2460(2) 0.0361(9) Uani 1 1 d . . . . .
O2 O 0.4390(3) 0.3137(3) 0.4299(2) 0.0420(10) Uani 1 1 d . . . . .
O3 O 0.3702(3) 0.1206(3) 0.2513(2) 0.0351(9) Uani 1 1 d . . . . .
O4 O 0.3608(3) 0.5642(3) 0.2703(2) 0.0396(9) Uani 1 1 d . . . . .
O5 O 0.0325(3) 0.3734(3) 0.27717(19) 0.0327(8) Uani 1 1 d . . . . .
O6 O 0.2872(4) 0.4358(4) 0.4481(2) 0.0508(12) Uani 1 1 d . . . . .
O7 O -0.0574(4) -0.2430(3) 0.2206(3) 0.0566(13) Uani 1 1 d . . . . .
O8 O -0.2855(4) -0.1379(4) 0.2000(3) 0.0661(15) Uani 1 1 d . . . . .
O9 O -0.0561(4) -0.0415(4) 0.3748(2) 0.0498(11) Uani 1 1 d . . . . .
O10 O -0.2253(5) -0.0830(5) 0.0584(3) 0.0757(18) Uani 1 1 d . . . . .
O11 O 0.0083(4) -0.1645(4) 0.0720(3) 0.0616(14) Uani 1 1 d . . . . .
O12 O 0.1064(6) 0.1557(4) 0.0519(3) 0.095(2) Uani 1 1 d . . . . .
O13 O 0.3222(3) 1.0057(3) 0.53498(17) 0.0267(7) Uani 1 1 d . . . . .
O14 O 0.3956(2) 0.8856(3) 0.54100(18) 0.0265(7) Uani 1 1 d . . . . .
O15 O 0.3388(3) 0.7462(3) 0.43853(18) 0.0271(7) Uani 1 1 d . . . . .
O16 O 0.2515(3) 0.8466(3) 0.35711(17) 0.0291(8) Uani 1 1 d . . . . .
O17 O 0.1838(3) 0.9671(3) 0.42864(18) 0.0282(7) Uani 1 1 d . . . . .
O18 O 0.1401(2) 0.7238(3) 0.59904(16) 0.0230(7) Uani 1 1 d . . . . .
O19 O 0.0777(2) 0.8579(3) 0.55649(16) 0.0226(7) Uani 1 1 d . . . . .
O20 O -0.0088(2) 0.7523(3) 0.43041(16) 0.0257(7) Uani 1 1 d . . . . .
O21 O 0.0836(3) 0.6350(2) 0.38595(16) 0.0257(7) Uani 1 1 d . . . . .
O22 O 0.1402(3) 0.6069(2) 0.51076(16) 0.0237(7) Uani 1 1 d . . . . .
O23 O 0.8421(3) 0.5076(3) -0.04047(18) 0.0287(7) Uani 1 1 d . . . . .
O24 O 0.8848(2) 0.3701(2) -0.01034(15) 0.0224(7) Uani 1 1 d . . . . .
O25 O 0.8167(2) 0.2844(3) 0.09858(16) 0.0269(7) Uani 1 1 d . . . . .
O26 O 0.7834(3) 0.4471(3) 0.14317(19) 0.0365(9) Uani 1 1 d . . . . .
O27 O 0.7288(3) 0.5476(3) 0.0425(2) 0.0364(9) Uani 1 1 d . . . . .
O28 O 0.5914(3) 0.1980(3) -0.09401(18) 0.0365(9) Uani 1 1 d . . . . .
O29 O 0.5829(3) 0.3736(3) -0.0915(2) 0.0415(10) Uani 1 1 d . . . . .
O30 O 0.5042(3) 0.3490(3) 0.0303(2) 0.0466(11) Uani 1 1 d . . . . .
O31 O 0.5769(3) 0.2423(3) 0.11641(19) 0.0398(10) Uani 1 1 d . . . . .
O32 O 0.5916(3) 0.1315(3) 0.01533(18) 0.0331(8) Uani 1 1 d . . . . .
O33 O 0.6455(5) 0.7239(4) 0.3784(2) 0.0616(14) Uani 1 1 d . . . . .
S1 S 0.23432(10) 0.30147(10) 0.21046(6) 0.0290(3) Uani 1 1 d . . . . .
S2 S 0.19079(10) 0.22269(10) 0.34331(6) 0.0286(3) Uani 1 1 d . . . . .
S3 S -0.05980(10) 0.08921(10) 0.20069(7) 0.0320(3) Uani 1 1 d . . . . .
S4 S 0.09572(10) 0.00557(10) 0.21044(7) 0.0315(3) Uani 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
C1 O1 1.152(6) . ?
C1 Fe1 1.771(5) . ?
C2 O2 1.140(7) . ?
C2 Fe1 1.788(6) . ?
C3 O3 1.141(6) . ?
C3 Fe1 1.800(6) . ?
C4 O4 1.160(7) . ?
C4 Fe2 1.768(6) . ?
C5 O5 1.140(6) . ?
C5 Fe2 1.791(5) . ?
C6 O6 1.149(7) . ?
C6 Fe2 1.781(6) . ?
C7 O7 1.142(7) . ?
C7 Fe4 1.770(6) . ?
C8 O8 1.136(8) . ?
C8 Fe4 1.777(6) . ?
C9 O9 1.146(7) . ?
C9 Fe4 1.792(6) . ?
C10 O10 1.151(9) . ?
C10 Fe5 1.766(7) . ?
C11 O11 1.147(8) . ?
C11 Fe5 1.768(6) . ?
C12 O12 1.156(9) . ?
C12 Fe5 1.788(7) . ?
C13 O13 1.367(6) . ?
C13 C14 1.373(8) . ?
C13 C18 1.398(7) . ?
C14 C15 1.406(9) . ?
C14 H26 0.9300 . ?
C15 C16 1.361(10) . ?
C15 H41 0.9300 . ?
C16 C17 1.389(9) . ?
C16 H11 0.9300 . ?
C17 C18 1.391(7) . ?
C17 H205 0.9300 . ?
C18 O14 1.360(6) . ?
C19 O14 1.429(6) . ?
C19 C20 1.496(8) . ?
C19 H39A 0.9700 . ?
C19 H39B 0.9700 . ?
C20 O15 1.422(6) . ?
C20 H29A 0.9700 . ?
C20 H29B 0.9700 . ?
C21 O15 1.438(7) . ?
C21 C22 1.490(8) . ?
C21 H19A 0.9700 . ?
C21 H19B 0.9700 . ?
C22 O16 1.435(6) . ?
C22 H30A 0.9700 . ?
C22 H30B 0.9700 . ?
C23 O16 1.432(6) . ?
C23 C24 1.494(8) . ?
C23 H21A 0.9700 . ?
C23 H21B 0.9700 . ?
C24 O17 1.424(7) . ?
C24 K1 3.485(5) . ?
C24 H50A 0.9700 . ?
C24 H50B 0.9700 . ?
C25 O17 1.417(6) . ?
C25 C26 1.499(8) . ?
C25 H4A 0.9700 . ?
C25 H4B 0.9700 . ?
C26 O13 1.427(6) . ?
C26 H12A 0.9700 . ?
C26 H12B 0.9700 . ?
C27 O22 1.365(6) . ?
C27 C28 1.381(7) . ?
C27 C32 1.400(7) . ?
C27 K1 3.524(5) . ?
C28 C29 1.401(8) . ?
C28 H201 0.9300 . ?
C29 C30 1.376(8) . ?
C29 H16 0.9300 . ?
C30 C31 1.394(7) . ?
C30 H18 0.9300 . ?
C31 C32 1.385(6) . ?
C31 H203 0.9300 . ?
C32 O18 1.366(5) . ?
C32 K1 3.526(4) . ?
C33 O18 1.424(6) . ?
C33 C34 1.494(6) . ?
C33 H13A 0.9700 . ?
C33 H13B 0.9700 . ?
C34 O19 1.421(5) . ?
C34 H20A 0.9700 . ?
C34 H20B 0.9700 . ?
C35 O19 1.438(6) . ?
C35 C36 1.498(8) . ?
C35 H24A 0.9700 . ?
C35 H24B 0.9700 . ?
C36 O20 1.423(6) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 O20 1.421(6) . ?
C37 C38 1.508(8) . ?
C37 H38A 0.9700 . ?
C37 H38B 0.9700 . ?
C38 O21 1.414(6) . ?
C38 H10A 0.9700 . ?
C38 H10B 0.9700 . ?
C39 O21 1.428(6) . ?
C39 C40 1.499(7) . ?
C39 H32A 0.9700 . ?
C39 H32B 0.9700 . ?
C40 O22 1.424(6) . ?
C40 H28A 0.9700 . ?
C40 H28B 0.9700 . ?
C41 O23 1.351(6) . ?
C41 C42 1.387(7) . ?
C41 C46 1.414(7) . ?
C41 K2 3.511(5) . ?
C42 C43 1.378(8) . ?
C42 H404 0.9300 . ?
C43 C44 1.371(8) . ?
C43 H14 0.9300 . ?
C44 C45 1.404(7) . ?
C44 H15 0.9300 . ?
C45 C46 1.362(7) . ?
C45 H3 0.9300 . ?
C46 O24 1.369(5) . ?
C46 K2 3.506(4) . ?
C47 O24 1.436(6) . ?
C47 C48 1.489(7) . ?
C47 H35A 0.9700 . ?
C47 H35B 0.9700 . ?
C48 O25 1.428(6) . ?
C48 H7A 0.9700 . ?
C48 H7B 0.9700 . ?
C49 O25 1.425(6) . ?
C49 C50 1.488(9) . ?
C49 H37A 0.9700 . ?
C49 H37B 0.9700 . ?
C50 O26 1.430(7) . ?
C50 H40A 0.9700 . ?
C50 H40B 0.9700 . ?
C51 O26 1.416(8) . ?
C51 C52 1.494(9) . ?
C51 H43A 0.9700 . ?
C51 H43B 0.9700 . ?
C52 O27 1.434(7) . ?
C52 H8A 0.9700 . ?
C52 H8B 0.9700 . ?
C53 O27 1.420(7) . ?
C53 C54 1.492(9) . ?
C53 H44A 0.9700 . ?
C53 H44B 0.9700 . ?
C54 O23 1.439(6) . ?
C54 H5A 0.9700 . ?
C54 H5B 0.9700 . ?
C55 O28 1.354(8) . ?
C55 C56 1.384(8) . ?
C55 C60 1.399(9) . ?
C56 C57 1.355(11) . ?
C56 H33 0.9300 . ?
C57 C58 1.342(11) . ?
C57 H46 0.9300 . ?
C58 C59 1.429(10) . ?
C58 H20 0.9300 . ?
C59 C60 1.383(9) . ?
C59 H9 0.9300 . ?
C60 O32 1.368(7) . ?
C60 K2 3.531(6) . ?
C61 O32 1.420(7) . ?
C61 C62 1.492(10) . ?
C61 H45A 0.9700 . ?
C61 H45B 0.9700 . ?
C62 O31 1.433(7) . ?
C62 H23A 0.9700 . ?
C62 H23B 0.9700 . ?
C63 O31 1.425(8) . ?
C63 C64 1.482(11) . ?
C63 K2 3.532(6) . ?
C63 H48A 0.9700 . ?
C63 H48B 0.9700 . ?
C64 O30 1.442(8) . ?
C64 H40G 0.9700 . ?
C64 H40H 0.9700 . ?
C65 O30 1.417(9) . ?
C65 C66 1.507(10) . ?
C65 H31A 0.9700 . ?
C65 H31B 0.9700 . ?
C66 O29 1.428(8) . ?
C66 H1A 0.9700 . ?
C66 H1B 0.9700 . ?
C67 O29 1.420(8) . ?
C67 C68 1.460(10) . ?
C67 H40E 0.9700 . ?
C67 H40F 0.9700 . ?
C68 O28 1.446(7) . ?
C68 H40C 0.9700 . ?
C68 H40D 0.9700 . ?
C69 C70 1.482(11) . ?
C69 H60F 0.9600 . ?
C69 H60G 0.9600 . ?
C69 H60H 0.9600 . ?
C70 O33 1.406(9) . ?
C70 H60D 0.9700 . ?
C70 H60E 0.9700 . ?
C71 O33 1.397(9) . ?
C71 C72 1.476(10) . ?
C71 H25A 0.9700 . ?
C71 H25B 0.9700 . ?
C72 H60A 0.9600 . ?
C72 H60B 0.9600 . ?
C72 H60C 0.9600 . ?
Fe1 S2 2.3095(14) . ?
Fe1 S1 2.3139(14) . ?
Fe1 Fe2 2.5010(9) . ?
Fe2 S2 2.2917(14) . ?
Fe2 S1 2.3059(15) . ?
Fe3 S4 2.2982(16) . ?
Fe3 S2 2.3053(16) . ?
Fe3 S3 2.3127(16) . ?
Fe3 S1 2.3289(15) . ?
Fe4 S4 2.3081(15) . ?
Fe4 S3 2.3200(15) . ?
Fe4 Fe5 2.4885(11) . ?
Fe5 S4 2.2941(16) . ?
Fe5 S3 2.3220(16) . ?
K1 O16 2.757(3) . ?
K1 O17 2.775(4) . ?
K1 O20 2.779(3) . ?
K1 O19 2.823(3) . ?
K1 O21 2.861(4) . ?
K1 O15 2.870(3) . ?
K1 O14 2.875(3) . ?
K1 O18 2.895(3) . ?
K1 O22 2.904(3) . ?
K1 O13 2.958(4) . ?
K2 O26 2.792(4) . ?
K2 O30 2.809(4) . ?
K2 O31 2.825(4) . ?
K2 O29 2.839(4) . ?
K2 O25 2.840(4) . ?
K2 O27 2.876(4) . ?
K2 O24 2.915(3) . ?
K2 O32 2.955(4) . ?
K2 O23 2.986(4) . ?
K2 O28 2.993(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 Fe1 178.9(5) . . ?
O2 C2 Fe1 178.6(5) . . ?
O3 C3 Fe1 176.1(5) . . ?
O4 C4 Fe2 179.3(5) . . ?
O5 C5 Fe2 178.1(5) . . ?
O6 C6 Fe2 177.8(5) . . ?
O7 C7 Fe4 177.6(6) . . ?
O8 C8 Fe4 178.3(7) . . ?
O9 C9 Fe4 176.5(6) . . ?
O10 C10 Fe5 174.7(8) . . ?
O11 C11 Fe5 177.4(7) . . ?
O12 C12 Fe5 178.0(9) . . ?
O13 C13 C14 125.4(5) . . ?
O13 C13 C18 113.8(4) . . ?
C14 C13 C18 120.8(5) . . ?
C13 C14 C15 118.8(6) . . ?
C13 C14 H26 120.6 . . ?
C15 C14 H26 120.6 . . ?
C16 C15 C14 120.6(6) . . ?
C16 C15 H41 119.7 . . ?
C14 C15 H41 119.7 . . ?
C15 C16 C17 120.8(6) . . ?
C15 C16 H11 119.6 . . ?
C17 C16 H11 119.6 . . ?
C16 C17 C18 119.3(6) . . ?
C16 C17 H205 120.4 . . ?
C18 C17 H205 120.4 . . ?
O14 C18 C17 126.0(5) . . ?
O14 C18 C13 114.4(4) . . ?
C17 C18 C13 119.6(5) . . ?
O14 C19 C20 105.6(4) . . ?
O14 C19 H39A 110.6 . . ?
C20 C19 H39A 110.6 . . ?
O14 C19 H39B 110.6 . . ?
C20 C19 H39B 110.6 . . ?
H39A C19 H39B 108.7 . . ?
O15 C20 C19 108.8(4) . . ?
O15 C20 H29A 109.9 . . ?
C19 C20 H29A 109.9 . . ?
O15 C20 H29B 109.9 . . ?
C19 C20 H29B 109.9 . . ?
H29A C20 H29B 108.3 . . ?
O15 C21 C22 113.1(4) . . ?
O15 C21 H19A 109.0 . . ?
C22 C21 H19A 109.0 . . ?
O15 C21 H19B 109.0 . . ?
C22 C21 H19B 109.0 . . ?
H19A C21 H19B 107.8 . . ?
O16 C22 C21 109.1(4) . . ?
O16 C22 H30A 109.9 . . ?
C21 C22 H30A 109.9 . . ?
O16 C22 H30B 109.9 . . ?
C21 C22 H30B 109.9 . . ?
H30A C22 H30B 108.3 . . ?
O16 C23 C24 108.5(4) . . ?
O16 C23 H21A 110.0 . . ?
C24 C23 H21A 110.0 . . ?
O16 C23 H21B 110.0 . . ?
C24 C23 H21B 110.0 . . ?
H21A C23 H21B 108.4 . . ?
O17 C24 C23 113.1(4) . . ?
O17 C24 K1 49.3(2) . . ?
C23 C24 K1 83.0(3) . . ?
O17 C24 H50A 109.0 . . ?
C23 C24 H50A 109.0 . . ?
K1 C24 H50A 158.2 . . ?
O17 C24 H50B 109.0 . . ?
C23 C24 H50B 109.0 . . ?
K1 C24 H50B 84.2 . . ?
H50A C24 H50B 107.8 . . ?
O17 C25 C26 108.5(4) . . ?
O17 C25 H4A 110.0 . . ?
C26 C25 H4A 110.0 . . ?
O17 C25 H4B 110.0 . . ?
C26 C25 H4B 110.0 . . ?
H4A C25 H4B 108.4 . . ?
O13 C26 C25 105.5(4) . . ?
O13 C26 H12A 110.6 . . ?
C25 C26 H12A 110.6 . . ?
O13 C26 H12B 110.6 . . ?
C25 C26 H12B 110.6 . . ?
H12A C26 H12B 108.8 . . ?
O22 C27 C28 126.0(4) . . ?
O22 C27 C32 113.7(4) . . ?
C28 C27 C32 120.3(4) . . ?
O22 C27 K1 52.6(2) . . ?
C28 C27 K1 138.6(3) . . ?
C32 C27 K1 78.6(3) . . ?
C27 C28 C29 119.3(5) . . ?
C27 C28 H201 120.4 . . ?
C29 C28 H201 120.4 . . ?
C30 C29 C28 120.5(5) . . ?
C30 C29 H16 119.8 . . ?
C28 C29 H16 119.8 . . ?
C29 C30 C31 120.3(5) . . ?
C29 C30 H18 119.9 . . ?
C31 C30 H18 119.9 . . ?
C32 C31 C30 119.6(5) . . ?
C32 C31 H203 120.2 . . ?
C30 C31 H203 120.2 . . ?
O18 C32 C31 125.7(4) . . ?
O18 C32 C27 114.2(4) . . ?
C31 C32 C27 120.1(4) . . ?
O18 C32 K1 52.1(2) . . ?
C31 C32 K1 138.8(3) . . ?
C27 C32 K1 78.5(3) . . ?
O18 C33 C34 105.5(4) . . ?
O18 C33 H13A 110.6 . . ?
C34 C33 H13A 110.6 . . ?
O18 C33 H13B 110.6 . . ?
C34 C33 H13B 110.6 . . ?
H13A C33 H13B 108.8 . . ?
O19 C34 C33 108.6(4) . . ?
O19 C34 H20A 110.0 . . ?
C33 C34 H20A 110.0 . . ?
O19 C34 H20B 110.0 . . ?
C33 C34 H20B 110.0 . . ?
H20A C34 H20B 108.4 . . ?
O19 C35 C36 112.6(4) . . ?
O19 C35 H24A 109.1 . . ?
C36 C35 H24A 109.1 . . ?
O19 C35 H24B 109.1 . . ?
C36 C35 H24B 109.1 . . ?
H24A C35 H24B 107.8 . . ?
O20 C36 C35 109.1(4) . . ?
O20 C36 H36A 109.9 . . ?
C35 C36 H36A 109.9 . . ?
O20 C36 H36B 109.9 . . ?
C35 C36 H36B 109.9 . . ?
H36A C36 H36B 108.3 . . ?
O20 C37 C38 108.7(4) . . ?
O20 C37 H38A 109.9 . . ?
C38 C37 H38A 109.9 . . ?
O20 C37 H38B 109.9 . . ?
C38 C37 H38B 109.9 . . ?
H38A C37 H38B 108.3 . . ?
O21 C38 C37 113.5(4) . . ?
O21 C38 H10A 108.9 . . ?
C37 C38 H10A 108.9 . . ?
O21 C38 H10B 108.9 . . ?
C37 C38 H10B 108.9 . . ?
H10A C38 H10B 107.7 . . ?
O21 C39 C40 108.1(4) . . ?
O21 C39 H32A 110.1 . . ?
C40 C39 H32A 110.1 . . ?
O21 C39 H32B 110.1 . . ?
C40 C39 H32B 110.1 . . ?
H32A C39 H32B 108.4 . . ?
O22 C40 C39 105.9(4) . . ?
O22 C40 H28A 110.6 . . ?
C39 C40 H28A 110.6 . . ?
O22 C40 H28B 110.6 . . ?
C39 C40 H28B 110.6 . . ?
H28A C40 H28B 108.7 . . ?
O23 C41 C42 125.5(5) . . ?
O23 C41 C46 114.9(4) . . ?
C42 C41 C46 119.6(5) . . ?
O23 C41 K2 56.5(2) . . ?
C42 C41 K2 135.7(3) . . ?
C46 C41 K2 78.2(3) . . ?
C43 C42 C41 119.5(5) . . ?
C43 C42 H404 120.3 . . ?
C41 C42 H404 120.3 . . ?
C44 C43 C42 121.0(5) . . ?
C44 C43 H14 119.5 . . ?
C42 C43 H14 119.5 . . ?
C43 C44 C45 120.1(5) . . ?
C43 C44 H15 119.9 . . ?
C45 C44 H15 119.9 . . ?
C46 C45 C44 119.6(5) . . ?
C46 C45 H3 120.2 . . ?
C44 C45 H3 120.2 . . ?
C45 C46 O24 126.3(4) . . ?
C45 C46 C41 120.2(4) . . ?
O24 C46 C41 113.4(4) . . ?
C45 C46 K2 135.6(3) . . ?
O24 C46 K2 53.8(2) . . ?
C41 C46 K2 78.6(3) . . ?
O24 C47 C48 106.6(4) . . ?
O24 C47 H35A 110.4 . . ?
C48 C47 H35A 110.4 . . ?
O24 C47 H35B 110.4 . . ?
C48 C47 H35B 110.4 . . ?
H35A C47 H35B 108.6 . . ?
O25 C48 C47 108.3(4) . . ?
O25 C48 H7A 110.0 . . ?
C47 C48 H7A 110.0 . . ?
O25 C48 H7B 110.0 . . ?
C47 C48 H7B 110.0 . . ?
H7A C48 H7B 108.4 . . ?
O25 C49 C50 112.4(4) . . ?
O25 C49 H37A 109.1 . . ?
C50 C49 H37A 109.1 . . ?
O25 C49 H37B 109.1 . . ?
C50 C49 H37B 109.1 . . ?
H37A C49 H37B 107.9 . . ?
O26 C50 C49 108.9(4) . . ?
O26 C50 H40A 109.9 . . ?
C49 C50 H40A 109.9 . . ?
O26 C50 H40B 109.9 . . ?
C49 C50 H40B 109.9 . . ?
H40A C50 H40B 108.3 . . ?
O26 C51 C52 109.3(5) . . ?
O26 C51 H43A 109.8 . . ?
C52 C51 H43A 109.8 . . ?
O26 C51 H43B 109.8 . . ?
C52 C51 H43B 109.8 . . ?
H43A C51 H43B 108.3 . . ?
O27 C52 C51 113.6(5) . . ?
O27 C52 H8A 108.8 . . ?
C51 C52 H8A 108.8 . . ?
O27 C52 H8B 108.8 . . ?
C51 C52 H8B 108.8 . . ?
H8A C52 H8B 107.7 . . ?
O27 C53 C54 108.4(5) . . ?
O27 C53 H44A 110.0 . . ?
C54 C53 H44A 110.0 . . ?
O27 C53 H44B 110.0 . . ?
C54 C53 H44B 110.0 . . ?
H44A C53 H44B 108.4 . . ?
O23 C54 C53 105.7(5) . . ?
O23 C54 H5A 110.6 . . ?
C53 C54 H5A 110.6 . . ?
O23 C54 H5B 110.6 . . ?
C53 C54 H5B 110.6 . . ?
H5A C54 H5B 108.7 . . ?
O28 C55 C56 125.9(6) . . ?
O28 C55 C60 114.5(5) . . ?
C56 C55 C60 119.7(6) . . ?
C57 C56 C55 120.7(7) . . ?
C57 C56 H33 119.7 . . ?
C55 C56 H33 119.7 . . ?
C58 C57 C56 120.9(6) . . ?
C58 C57 H46 119.6 . . ?
C56 C57 H46 119.6 . . ?
C57 C58 C59 120.9(7) . . ?
C57 C58 H20 119.5 . . ?
C59 C58 H20 119.5 . . ?
C60 C59 C58 117.9(7) . . ?
C60 C59 H9 121.0 . . ?
C58 C59 H9 121.0 . . ?
O32 C60 C59 125.4(6) . . ?
O32 C60 C55 114.7(5) . . ?
C59 C60 C55 119.9(6) . . ?
O32 C60 K2 54.5(3) . . ?
C59 C60 K2 135.2(4) . . ?
C55 C60 K2 79.6(3) . . ?
O32 C61 C62 106.0(5) . . ?
O32 C61 H45A 110.5 . . ?
C62 C61 H45A 110.5 . . ?
O32 C61 H45B 110.5 . . ?
C62 C61 H45B 110.5 . . ?
H45A C61 H45B 108.7 . . ?
O31 C62 C61 108.3(4) . . ?
O31 C62 H23A 110.0 . . ?
C61 C62 H23A 110.0 . . ?
O31 C62 H23B 110.0 . . ?
C61 C62 H23B 110.0 . . ?
H23A C62 H23B 108.4 . . ?
O31 C63 C64 113.8(5) . . ?
O31 C63 K2 49.6(3) . . ?
C64 C63 K2 83.9(3) . . ?
O31 C63 H48A 108.8 . . ?
C64 C63 H48A 108.8 . . ?
K2 C63 H48A 83.5 . . ?
O31 C63 H48B 108.8 . . ?
C64 C63 H48B 108.8 . . ?
K2 C63 H48B 158.3 . . ?
H48A C63 H48B 107.7 . . ?
O30 C64 C63 108.8(5) . . ?
O30 C64 H40G 109.9 . . ?
C63 C64 H40G 109.9 . . ?
O30 C64 H40H 109.9 . . ?
C63 C64 H40H 109.9 . . ?
H40G C64 H40H 108.3 . . ?
O30 C65 C66 108.1(5) . . ?
O30 C65 H31A 110.1 . . ?
C66 C65 H31A 110.1 . . ?
O30 C65 H31B 110.1 . . ?
C66 C65 H31B 110.1 . . ?
H31A C65 H31B 108.4 . . ?
O29 C66 C65 112.3(6) . . ?
O29 C66 H1A 109.2 . . ?
C65 C66 H1A 109.2 . . ?
O29 C66 H1B 109.2 . . ?
C65 C66 H1B 109.2 . . ?
H1A C66 H1B 107.9 . . ?
O29 C67 C68 108.9(5) . . ?
O29 C67 H40E 109.9 . . ?
C68 C67 H40E 109.9 . . ?
O29 C67 H40F 109.9 . . ?
C68 C67 H40F 109.9 . . ?
H40E C67 H40F 108.3 . . ?
O28 C68 C67 106.4(5) . . ?
O28 C68 H40C 110.5 . . ?
C67 C68 H40C 110.5 . . ?
O28 C68 H40D 110.5 . . ?
C67 C68 H40D 110.5 . . ?
H40C C68 H40D 108.6 . . ?
C70 C69 H60F 109.5 . . ?
C70 C69 H60G 109.5 . . ?
H60F C69 H60G 109.5 . . ?
C70 C69 H60H 109.5 . . ?
H60F C69 H60H 109.5 . . ?
H60G C69 H60H 109.5 . . ?
O33 C70 C69 114.7(7) . . ?
O33 C70 H60D 108.6 . . ?
C69 C70 H60D 108.6 . . ?
O33 C70 H60E 108.6 . . ?
C69 C70 H60E 108.6 . . ?
H60D C70 H60E 107.6 . . ?
O33 C71 C72 117.0(7) . . ?
O33 C71 H25A 108.1 . . ?
C72 C71 H25A 108.1 . . ?
O33 C71 H25B 108.1 . . ?
C72 C71 H25B 108.1 . . ?
H25A C71 H25B 107.3 . . ?
C71 C72 H60A 109.5 . . ?
C71 C72 H60B 109.5 . . ?
H60A C72 H60B 109.5 . . ?
C71 C72 H60C 109.5 . . ?
H60A C72 H60C 109.5 . . ?
H60B C72 H60C 109.5 . . ?
C1 Fe1 C2 96.3(2) . . ?
C1 Fe1 C3 99.5(2) . . ?
C2 Fe1 C3 97.5(2) . . ?
C1 Fe1 S2 155.20(16) . . ?
C2 Fe1 S2 85.57(17) . . ?
C3 Fe1 S2 104.78(16) . . ?
C1 Fe1 S1 86.34(16) . . ?
C2 Fe1 S1 159.41(17) . . ?
C3 Fe1 S1 102.21(18) . . ?
S2 Fe1 S1 83.70(5) . . ?
C1 Fe1 Fe2 98.95(16) . . ?
C2 Fe1 Fe2 102.40(16) . . ?
C3 Fe1 Fe2 151.07(18) . . ?
S2 Fe1 Fe2 56.73(4) . . ?
S1 Fe1 Fe2 57.07(4) . . ?
C4 Fe2 C6 94.3(3) . . ?
C4 Fe2 C5 100.8(2) . . ?
C6 Fe2 C5 103.6(2) . . ?
C4 Fe2 S2 155.82(17) . . ?
C6 Fe2 S2 83.10(19) . . ?
C5 Fe2 S2 103.14(16) . . ?
C4 Fe2 S1 89.20(18) . . ?
C6 Fe2 S1 156.50(17) . . ?
C5 Fe2 S1 98.56(17) . . ?
S2 Fe2 S1 84.27(5) . . ?
C4 Fe2 Fe1 99.66(17) . . ?
C6 Fe2 Fe1 99.15(16) . . ?
C5 Fe2 Fe1 147.96(17) . . ?
S2 Fe2 Fe1 57.42(4) . . ?
S1 Fe2 Fe1 57.38(4) . . ?
S4 Fe3 S2 114.45(6) . . ?
S4 Fe3 S3 83.98(5) . . ?
S2 Fe3 S3 129.11(6) . . ?
S4 Fe3 S1 123.73(6) . . ?
S2 Fe3 S1 83.46(5) . . ?
S3 Fe3 S1 126.73(6) . . ?
C7 Fe4 C8 95.5(3) . . ?
C7 Fe4 C9 97.7(3) . . ?
C8 Fe4 C9 98.3(3) . . ?
C7 Fe4 S4 84.5(2) . . ?
C8 Fe4 S4 155.7(2) . . ?
C9 Fe4 S4 105.9(2) . . ?
C7 Fe4 S3 156.6(2) . . ?
C8 Fe4 S3 87.3(2) . . ?
C9 Fe4 S3 104.90(18) . . ?
S4 Fe4 S3 83.59(5) . . ?
C7 Fe4 Fe5 99.1(2) . . ?
C8 Fe4 Fe5 99.2(2) . . ?
C9 Fe4 Fe5 154.42(19) . . ?
S4 Fe4 Fe5 57.00(4) . . ?
S3 Fe4 Fe5 57.62(4) . . ?
C10 Fe5 C11 92.5(3) . . ?
C10 Fe5 C12 105.0(4) . . ?
C11 Fe5 C12 100.3(3) . . ?
C10 Fe5 S4 152.7(3) . . ?
C11 Fe5 S4 84.4(2) . . ?
C12 Fe5 S4 102.2(3) . . ?
C10 Fe5 S3 89.6(2) . . ?
C11 Fe5 S3 158.2(2) . . ?
C12 Fe5 S3 100.0(2) . . ?
S4 Fe5 S3 83.86(5) . . ?
C10 Fe5 Fe4 96.8(3) . . ?
C11 Fe5 Fe4 100.7(2) . . ?
C12 Fe5 Fe4 148.8(2) . . ?
S4 Fe5 Fe4 57.54(4) . . ?
S3 Fe5 Fe4 57.55(4) . . ?
O16 K1 O17 62.89(11) . . ?
O16 K1 O20 92.77(10) . . ?
O17 K1 O20 72.92(10) . . ?
O16 K1 O19 135.16(11) . . ?
O17 K1 O19 74.08(10) . . ?
O20 K1 O19 61.72(10) . . ?
O16 K1 O21 70.69(10) . . ?
O17 K1 O21 110.97(11) . . ?
O20 K1 O21 61.13(10) . . ?
O19 K1 O21 117.12(10) . . ?
O16 K1 O15 61.89(11) . . ?
O17 K1 O15 118.19(11) . . ?
O20 K1 O15 134.01(11) . . ?
O19 K1 O15 160.81(11) . . ?
O21 K1 O15 73.95(10) . . ?
O16 K1 O14 92.38(11) . . ?
O17 K1 O14 100.97(10) . . ?
O20 K1 O14 169.03(11) . . ?
O19 K1 O14 108.14(11) . . ?
O21 K1 O14 129.80(11) . . ?
O15 K1 O14 56.82(10) . . ?
O16 K1 O18 167.36(11) . . ?
O17 K1 O18 129.74(11) . . ?
O20 K1 O18 92.08(10) . . ?
O19 K1 O18 57.06(9) . . ?
O21 K1 O18 101.68(10) . . ?
O15 K1 O18 106.76(10) . . ?
O14 K1 O18 84.91(10) . . ?
O16 K1 O22 116.95(11) . . ?
O17 K1 O22 163.68(10) . . ?
O20 K1 O22 90.94(10) . . ?
O19 K1 O22 100.72(10) . . ?
O21 K1 O22 57.03(10) . . ?
O15 K1 O22 71.34(10) . . ?
O14 K1 O22 95.35(10) . . ?
O18 K1 O22 51.28(9) . . ?
O16 K1 O13 91.99(11) . . ?
O17 K1 O13 56.29(10) . . ?
O20 K1 O13 119.12(10) . . ?
O19 K1 O13 73.17(10) . . ?
O21 K1 O13 162.48(10) . . ?
O15 K1 O13 100.63(10) . . ?
O14 K1 O13 50.98(9) . . ?
O18 K1 O13 95.83(10) . . ?
O22 K1 O13 137.89(10) . . ?
O16 K1 C24 42.79(13) . . ?
O17 K1 C24 22.90(13) . . ?
O20 K1 C24 69.42(12) . . ?
O19 K1 C24 92.44(12) . . ?
O21 K1 C24 90.61(12) . . ?
O15 K1 C24 103.48(12) . . ?
O14 K1 C24 108.56(12) . . ?
O18 K1 C24 149.46(12) . . ?
O22 K1 C24 147.61(12) . . ?
O13 K1 C24 74.25(12) . . ?
O16 K1 C27 126.42(11) . . ?
O17 K1 C27 169.77(12) . . ?
O20 K1 C27 108.73(11) . . ?
O19 K1 C27 97.60(10) . . ?
O21 K1 C27 77.93(11) . . ?
O15 K1 C27 68.34(10) . . ?
O14 K1 C27 75.66(10) . . ?
O18 K1 C27 40.97(10) . . ?
O22 K1 C27 21.92(10) . . ?
O13 K1 C27 116.09(11) . . ?
C24 K1 C27 167.32(13) . . ?
O26 K2 O30 95.64(13) . . ?
O26 K2 O31 71.33(12) . . ?
O30 K2 O31 61.86(14) . . ?
O26 K2 O29 137.27(14) . . ?
O30 K2 O29 61.30(14) . . ?
O31 K2 O29 117.46(12) . . ?
O26 K2 O25 61.39(12) . . ?
O30 K2 O25 135.19(13) . . ?
O31 K2 O25 74.01(12) . . ?
O29 K2 O25 159.09(12) . . ?
O26 K2 O27 61.45(13) . . ?
O30 K2 O27 72.99(12) . . ?
O31 K2 O27 108.85(12) . . ?
O29 K2 O27 76.92(13) . . ?
O25 K2 O27 117.48(12) . . ?
O26 K2 O24 89.49(10) . . ?
O30 K2 O24 167.85(13) . . ?
O31 K2 O24 130.29(12) . . ?
O29 K2 O24 107.79(11) . . ?
O25 K2 O24 56.77(9) . . ?
O27 K2 O24 100.11(10) . . ?
O26 K2 O32 116.41(12) . . ?
O30 K2 O32 89.84(12) . . ?
O31 K2 O32 56.38(11) . . ?
O29 K2 O32 100.01(12) . . ?
O25 K2 O32 70.95(11) . . ?
O27 K2 O32 161.96(11) . . ?
O24 K2 O32 97.75(10) . . ?
O26 K2 O23 89.49(11) . . ?
O30 K2 O23 118.16(12) . . ?
O31 K2 O23 160.42(11) . . ?
O29 K2 O23 74.00(11) . . ?
O25 K2 O23 100.65(10) . . ?
O27 K2 O23 56.23(10) . . ?
O24 K2 O23 50.71(9) . . ?
O32 K2 O23 140.59(11) . . ?
O26 K2 O28 166.17(13) . . ?
O30 K2 O28 88.90(13) . . ?
O31 K2 O28 99.67(11) . . ?
O29 K2 O28 55.98(13) . . ?
O25 K2 O28 106.53(12) . . ?
O27 K2 O28 132.34(13) . . ?
O24 K2 O28 88.68(10) . . ?
O32 K2 O28 50.38(11) . . ?
O23 K2 O28 99.91(11) . . ?
O26 K2 C46 107.58(11) . . ?
O30 K2 C46 146.66(13) . . ?
O31 K2 C46 148.17(13) . . ?
O29 K2 C46 85.58(11) . . ?
O25 K2 C46 77.88(10) . . ?
O27 K2 C46 97.13(11) . . ?
O24 K2 C46 22.28(9) . . ?
O32 K2 C46 100.37(11) . . ?
O23 K2 C46 41.11(10) . . ?
O28 K2 C46 74.27(11) . . ?
O26 K2 C41 107.51(12) . . ?
O30 K2 C41 126.70(13) . . ?
O31 K2 C41 171.26(13) . . ?
O29 K2 C41 69.54(11) . . ?
O25 K2 C41 97.71(10) . . ?
O27 K2 C41 77.26(12) . . ?
O24 K2 C41 41.16(10) . . ?
O32 K2 C41 118.73(11) . . ?
O23 K2 C41 22.17(11) . . ?
O28 K2 C41 79.74(11) . . ?
C46 K2 C41 23.25(11) . . ?
C13 O13 C26 118.4(4) . . ?
C13 O13 K1 106.4(3) . . ?
C26 O13 K1 110.6(3) . . ?
C18 O14 C19 118.3(4) . . ?
C18 O14 K1 109.4(3) . . ?
C19 O14 K1 115.1(3) . . ?
C20 O15 C21 113.3(4) . . ?
C20 O15 K1 119.8(3) . . ?
C21 O15 K1 107.3(3) . . ?
C23 O16 C22 112.2(4) . . ?
C23 O16 K1 116.0(3) . . ?
C22 O16 K1 118.0(3) . . ?
C25 O17 C24 113.6(4) . . ?
C25 O17 K1 124.6(3) . . ?
C24 O17 K1 107.8(3) . . ?
C32 O18 C33 119.6(4) . . ?
C32 O18 K1 106.0(2) . . ?
C33 O18 K1 111.6(3) . . ?
C34 O19 C35 113.6(4) . . ?
C34 O19 K1 121.0(3) . . ?
C35 O19 K1 109.2(3) . . ?
C37 O20 C36 112.5(4) . . ?
C37 O20 K1 119.1(3) . . ?
C36 O20 K1 117.6(3) . . ?
C38 O21 C39 113.9(4) . . ?
C38 O21 K1 107.6(3) . . ?
C39 O21 K1 119.9(3) . . ?
C27 O22 C40 119.0(4) . . ?
C27 O22 K1 105.5(3) . . ?
C40 O22 K1 113.2(3) . . ?
C41 O23 C54 119.2(4) . . ?
C41 O23 K2 101.3(3) . . ?
C54 O23 K2 109.2(3) . . ?
C46 O24 C47 117.4(4) . . ?
C46 O24 K2 103.9(2) . . ?
C47 O24 K2 111.2(2) . . ?
C49 O25 C48 113.1(4) . . ?
C49 O25 K2 108.5(3) . . ?
C48 O25 K2 122.0(3) . . ?
C51 O26 C50 112.8(4) . . ?
C51 O26 K2 118.0(4) . . ?
C50 O26 K2 117.0(3) . . ?
C53 O27 C52 113.3(5) . . ?
C53 O27 K2 121.5(3) . . ?
C52 O27 K2 107.5(3) . . ?
C55 O28 C68 118.4(4) . . ?
C55 O28 K2 103.3(3) . . ?
C68 O28 K2 108.6(3) . . ?
C67 O29 C66 112.7(5) . . ?
C67 O29 K2 123.0(4) . . ?
C66 O29 K2 108.5(4) . . ?
C65 O30 C64 113.7(5) . . ?
C65 O30 K2 117.0(4) . . ?
C64 O30 K2 116.3(4) . . ?
C63 O31 C62 113.4(5) . . ?
C63 O31 K2 107.9(4) . . ?
C62 O31 K2 122.6(3) . . ?
C60 O32 C61 119.2(5) . . ?
C60 O32 K2 103.3(3) . . ?
C61 O32 K2 110.7(3) . . ?
C71 O33 C70 114.1(6) . . ?
Fe2 S1 Fe1 65.55(4) . . ?
Fe2 S1 Fe3 86.27(5) . . ?
Fe1 S1 Fe3 85.36(5) . . ?
Fe2 S2 Fe3 87.16(5) . . ?
Fe2 S2 Fe1 65.85(4) . . ?
Fe3 S2 Fe1 86.00(5) . . ?
Fe3 S3 Fe4 87.36(5) . . ?
Fe3 S3 Fe5 84.43(5) . . ?
Fe4 S3 Fe5 64.83(5) . . ?
Fe5 S4 Fe3 85.40(5) . . ?
Fe5 S4 Fe4 65.46(5) . . ?
Fe3 S4 Fe4 87.99(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O13 C13 C14 C15 -178.3(5) . . . . ?
C18 C13 C14 C15 1.5(8) . . . . ?
C13 C14 C15 C16 -0.6(8) . . . . ?
C14 C15 C16 C17 -0.7(9) . . . . ?
C15 C16 C17 C18 1.1(8) . . . . ?
C16 C17 C18 O14 -179.0(5) . . . . ?
C16 C17 C18 C13 -0.2(7) . . . . ?
O13 C13 C18 O14 -2.3(6) . . . . ?
C14 C13 C18 O14 177.8(4) . . . . ?
O13 C13 C18 C17 178.8(4) . . . . ?
C14 C13 C18 C17 -1.1(7) . . . . ?
O14 C19 C20 O15 -62.5(5) . . . . ?
O15 C21 C22 O16 -64.0(6) . . . . ?
O16 C23 C24 O17 64.6(6) . . . . ?
O16 C23 C24 K1 24.7(4) . . . . ?
O17 C25 C26 O13 61.1(5) . . . . ?
O22 C27 C28 C29 -178.9(4) . . . . ?
C32 C27 C28 C29 0.8(7) . . . . ?
K1 C27 C28 C29 109.2(5) . . . . ?
C27 C28 C29 C30 -0.5(7) . . . . ?
C28 C29 C30 C31 -0.6(8) . . . . ?
C29 C30 C31 C32 1.3(7) . . . . ?
C30 C31 C32 O18 180.0(4) . . . . ?
C30 C31 C32 C27 -1.0(7) . . . . ?
C30 C31 C32 K1 -109.2(5) . . . . ?
O22 C27 C32 O18 -1.2(5) . . . . ?
C28 C27 C32 O18 179.1(4) . . . . ?
K1 C27 C32 O18 38.9(3) . . . . ?
O22 C27 C32 C31 179.7(4) . . . . ?
C28 C27 C32 C31 -0.1(7) . . . . ?
K1 C27 C32 C31 -140.3(4) . . . . ?
O22 C27 C32 K1 -40.0(3) . . . . ?
C28 C27 C32 K1 140.2(4) . . . . ?
O18 C33 C34 O19 -63.4(5) . . . . ?
O19 C35 C36 O20 -62.7(5) . . . . ?
O20 C37 C38 O21 61.8(6) . . . . ?
O21 C39 C40 O22 64.7(5) . . . . ?
O23 C41 C42 C43 -179.6(4) . . . . ?
C46 C41 C42 C43 0.8(7) . . . . ?
K2 C41 C42 C43 -103.5(6) . . . . ?
C41 C42 C43 C44 -1.2(7) . . . . ?
C42 C43 C44 C45 0.6(8) . . . . ?
C43 C44 C45 C46 0.4(7) . . . . ?
C44 C45 C46 O24 177.4(4) . . . . ?
C44 C45 C46 C41 -0.8(7) . . . . ?
C44 C45 C46 K2 104.7(5) . . . . ?
O23 C41 C46 C45 -179.5(4) . . . . ?
C42 C41 C46 C45 0.2(7) . . . . ?
K2 C41 C46 C45 136.5(4) . . . . ?
O23 C41 C46 O24 2.1(6) . . . . ?
C42 C41 C46 O24 -178.2(4) . . . . ?
K2 C41 C46 O24 -41.9(3) . . . . ?
O23 C41 C46 K2 44.0(3) . . . . ?
C42 C41 C46 K2 -136.3(4) . . . . ?
O24 C47 C48 O25 62.0(5) . . . . ?
O25 C49 C50 O26 64.7(6) . . . . ?
O26 C51 C52 O27 -63.6(7) . . . . ?
O27 C53 C54 O23 -66.1(5) . . . . ?
O28 C55 C56 C57 178.5(5) . . . . ?
C60 C55 C56 C57 -2.3(9) . . . . ?
C55 C56 C57 C58 0.7(10) . . . . ?
C56 C57 C58 C59 0.8(10) . . . . ?
C57 C58 C59 C60 -0.7(9) . . . . ?
C58 C59 C60 O32 179.8(5) . . . . ?
C58 C59 C60 C55 -0.8(8) . . . . ?
C58 C59 C60 K2 -107.4(7) . . . . ?
O28 C55 C60 O32 1.0(7) . . . . ?
C56 C55 C60 O32 -178.3(5) . . . . ?
O28 C55 C60 C59 -178.4(5) . . . . ?
C56 C55 C60 C59 2.3(8) . . . . ?
O28 C55 C60 K2 -41.8(4) . . . . ?
C56 C55 C60 K2 138.9(5) . . . . ?
O32 C61 C62 O31 -62.9(6) . . . . ?
O31 C63 C64 O30 -64.4(7) . . . . ?
K2 C63 C64 O30 -23.9(5) . . . . ?
O30 C65 C66 O29 65.8(8) . . . . ?
O29 C67 C68 O28 64.0(6) . . . . ?
C14 C13 O13 C26 -4.6(7) . . . . ?
C18 C13 O13 C26 175.5(4) . . . . ?
C14 C13 O13 K1 -129.7(5) . . . . ?
C18 C13 O13 K1 50.5(4) . . . . ?
C25 C26 O13 C13 175.4(4) . . . . ?
C25 C26 O13 K1 -61.6(4) . . . . ?
C17 C18 O14 C19 -5.4(7) . . . . ?
C13 C18 O14 C19 175.7(4) . . . . ?
C17 C18 O14 K1 128.9(4) . . . . ?
C13 C18 O14 K1 -50.0(4) . . . . ?
C20 C19 O14 C18 -168.9(4) . . . . ?
C20 C19 O14 K1 59.2(4) . . . . ?
C19 C20 O15 C21 166.8(4) . . . . ?
C19 C20 O15 K1 38.4(5) . . . . ?
C22 C21 O15 C20 -79.2(5) . . . . ?
C22 C21 O15 K1 55.3(5) . . . . ?
C24 C23 O16 C22 -175.4(4) . . . . ?
C24 C23 O16 K1 -35.6(5) . . . . ?
C21 C22 O16 C23 175.6(5) . . . . ?
C21 C22 O16 K1 36.7(5) . . . . ?
C26 C25 O17 C24 -166.8(4) . . . . ?
C26 C25 O17 K1 -32.0(5) . . . . ?
C23 C24 O17 C25 85.0(5) . . . . ?
K1 C24 O17 C25 142.2(4) . . . . ?
C23 C24 O17 K1 -57.2(5) . . . . ?
C31 C32 O18 C33 0.8(6) . . . . ?
C27 C32 O18 C33 -178.3(4) . . . . ?
K1 C32 O18 C33 -127.1(4) . . . . ?
C31 C32 O18 K1 128.0(4) . . . . ?
C27 C32 O18 K1 -51.2(4) . . . . ?
C34 C33 O18 C32 -172.7(4) . . . . ?
C34 C33 O18 K1 62.8(4) . . . . ?
C33 C34 O19 C35 167.3(4) . . . . ?
C33 C34 O19 K1 34.5(5) . . . . ?
C36 C35 O19 C34 -83.5(5) . . . . ?
C36 C35 O19 K1 54.8(4) . . . . ?
C38 C37 O20 C36 -175.0(4) . . . . ?
C38 C37 O20 K1 -31.6(5) . . . . ?
C35 C36 O20 C37 -179.5(4) . . . . ?
C35 C36 O20 K1 36.5(5) . . . . ?
C37 C38 O21 C39 78.0(5) . . . . ?
C37 C38 O21 K1 -57.5(5) . . . . ?
C40 C39 O21 C38 -168.6(4) . . . . ?
C40 C39 O21 K1 -39.1(5) . . . . ?
C28 C27 O22 C40 0.7(6) . . . . ?
C32 C27 O22 C40 -179.0(4) . . . . ?
K1 C27 O22 C40 128.4(4) . . . . ?
C28 C27 O22 K1 -127.7(4) . . . . ?
C32 C27 O22 K1 52.6(4) . . . . ?
C39 C40 O22 C27 174.6(4) . . . . ?
C39 C40 O22 K1 -60.6(4) . . . . ?
C42 C41 O23 C54 5.9(7) . . . . ?
C46 C41 O23 C54 -174.5(4) . . . . ?
K2 C41 O23 C54 -119.8(4) . . . . ?
C42 C41 O23 K2 125.6(4) . . . . ?
C46 C41 O23 K2 -54.7(4) . . . . ?
C53 C54 O23 C41 -179.4(4) . . . . ?
C53 C54 O23 K2 64.9(4) . . . . ?
C45 C46 O24 C47 -0.8(6) . . . . ?
C41 C46 O24 C47 177.5(4) . . . . ?
K2 C46 O24 C47 123.3(4) . . . . ?
C45 C46 O24 K2 -124.1(4) . . . . ?
C41 C46 O24 K2 54.2(4) . . . . ?
C48 C47 O24 C46 177.6(4) . . . . ?
C48 C47 O24 K2 -62.9(4) . . . . ?
C50 C49 O25 C48 81.6(6) . . . . ?
C50 C49 O25 K2 -56.9(5) . . . . ?
C47 C48 O25 C49 -164.4(4) . . . . ?
C47 C48 O25 K2 -32.2(5) . . . . ?
C52 C51 O26 C50 177.2(5) . . . . ?
C52 C51 O26 K2 35.9(6) . . . . ?
C49 C50 O26 C51 -178.4(5) . . . . ?
C49 C50 O26 K2 -36.6(5) . . . . ?
C54 C53 O27 C52 164.9(5) . . . . ?
C54 C53 O27 K2 34.5(6) . . . . ?
C51 C52 O27 C53 -81.9(6) . . . . ?
C51 C52 O27 K2 55.2(5) . . . . ?
C56 C55 O28 C68 -8.1(8) . . . . ?
C60 C55 O28 C68 172.7(5) . . . . ?
C56 C55 O28 K2 -128.1(5) . . . . ?
C60 C55 O28 K2 52.6(5) . . . . ?
C67 C68 O28 C55 178.6(5) . . . . ?
C67 C68 O28 K2 -64.1(5) . . . . ?
C68 C67 O29 C66 -165.1(5) . . . . ?
C68 C67 O29 K2 -32.1(6) . . . . ?
C65 C66 O29 C67 82.8(7) . . . . ?
C65 C66 O29 K2 -56.9(7) . . . . ?
C66 C65 O30 C64 -178.2(6) . . . . ?
C66 C65 O30 K2 -38.3(7) . . . . ?
C63 C64 O30 C65 174.7(6) . . . . ?
C63 C64 O30 K2 34.4(7) . . . . ?
C64 C63 O31 C62 -81.2(7) . . . . ?
K2 C63 O31 C62 -139.1(5) . . . . ?
C64 C63 O31 K2 58.0(6) . . . . ?
C61 C62 O31 C63 165.3(5) . . . . ?
C61 C62 O31 K2 32.9(6) . . . . ?
C59 C60 O32 C61 0.9(8) . . . . ?
C55 C60 O32 C61 -178.4(5) . . . . ?
K2 C60 O32 C61 -123.3(5) . . . . ?
C59 C60 O32 K2 124.2(5) . . . . ?
C55 C60 O32 K2 -55.2(5) . . . . ?
C62 C61 O32 C60 -177.3(4) . . . . ?
C62 C61 O32 K2 63.1(4) . . . . ?
C72 C71 O33 C70 -65.3(9) . . . . ?
C69 C70 O33 C71 -73.5(9) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C28 H201 O6 0.93 2.51 3.433(7) 171.8 .
C25 H4A S2 0.97 2.93 3.708(5) 138.0 1_565
C26 H12B O19 0.97 2.64 3.368(6) 132.0 .
C21 H19A O21 0.97 2.62 3.337(6) 131.1 .
C39 H32A O5 0.97 2.58 3.541(7) 171.8 .
C24 H50A S4 0.97 2.83 3.444(5) 121.7 1_565
C70 H60E O4 0.97 2.62 3.441(9) 142.4 .
C25 H4A S2 0.97 2.93 3.708(5) 138.0 1_565
C26 H12B O19 0.97 2.64 3.368(6) 132.0 .
C21 H19A O21 0.97 2.62 3.337(6) 131.1 .
C39 H32A O5 0.97 2.58 3.541(7) 171.8 .
C24 H50A S4 0.97 2.83 3.444(5) 121.7 1_565
C28 H201 O6 0.93 2.51 3.433(7) 171.8 .
C70 H60E O4 0.97 2.62 3.441(9) 142.4 .

_refine_diff_density_max         3.340
_refine_diff_density_min         -1.551
_refine_diff_density_rms         0.137

