# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_sad
_database_code_depnum_ccdc_archive 'CCDC 1018167'
_audit_update_record             
;
2014-08-06 deposited with the CCDC.
2018-04-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'Fe4 K2 O7'
_chemical_formula_sum            'Fe4 K2 O7'
_chemical_formula_weight         413.60

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 '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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Trigonal
_symmetry_space_group_name_H-M   P-31m

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, -z'
'-x+y, y, -z'
'x, x-y, -z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'y, x, z'
'x-y, -y, z'
'-x, -x+y, z'

_cell_length_a                   5.155(5)
_cell_length_b                   5.155(5)
_cell_length_c                   6.902(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     158.9(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    4.323
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             198
_exptl_absorpt_coefficient_mu    10.252
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.2357
_exptl_absorpt_correction_T_max  0.3318
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            1060
_diffrn_reflns_av_R_equivalents  0.0202
_diffrn_reflns_av_sigmaI/netI    0.0163
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         2.95
_diffrn_reflns_theta_max         30.85
_reflns_number_total             198
_reflns_number_gt                194
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0946P)²+0.2250P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   ?
_refine_ls_hydrogen_treatment    ?
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         198
_refine_ls_number_parameters     21
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0330
_refine_ls_R_factor_gt           0.0327
_refine_ls_wR_factor_ref         0.1214
_refine_ls_wR_factor_gt          0.1211
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_restrained_S_all      1.125
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.6667 0.3333 0.5000 0.0082(4) Uani 1 6 d S . .
Fe2 Fe 0.0000 0.0000 0.26685(17) 0.0071(4) Uani 1 6 d S . .
K1 K 0.6667 0.3333 0.0000 0.0243(7) Uani 0.75 6 d SP . 1
K1' K 0.814(3) 0.4069(15) 0.0000 0.025(3) Uani 0.08 2 d SP . 2
O1 O 0.3502(6) 0.3502(6) 0.3374(4) 0.0096(6) Uani 1 2 d S . .
O2 O 0.0000 0.0000 0.0000 0.0140(14) Uani 1 12 d S . .


_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 O1 2.018(3) 9_656 ?
Fe1 O1 2.018(3) 2_655 ?
Fe1 O1 2.018(3) 3_665 ?
Fe1 O1 2.018(3) 8_556 ?
Fe1 O1 2.018(3) . ?
Fe1 O1 2.018(3) 7_666 ?
Fe1 Fe1 2.977(3) 7_656 ?
Fe1 Fe1 2.977(3) 7_766 ?
Fe1 Fe1 2.977(3) 7_666 ?
Fe1 K1 3.451(7) . ?
Fe1 K1 3.451(7) 1_556 ?
Fe1 K1' 3.513(7) 3_665 ?
Fe2 O2 1.842(4) . ?
Fe2 O1 1.870(3) . ?
Fe2 O1 1.870(3) 2 ?
Fe2 O1 1.870(3) 3 ?
Fe2 K1' 3.275(4) 2_545 ?
Fe2 K1' 3.275(4) 9_445 ?
Fe2 K1' 3.275(4) 7_655 ?
Fe2 K1' 3.275(4) 8_565 ?
Fe2 K1' 3.275(4) 8_455 ?
Fe2 K1' 3.275(4) 1_455 ?
Fe2 K1' 3.275(4) 3_665 ?
Fe2 K1' 3.275(4) 1_445 ?
K1 O1 2.870(4) 3_665 ?
K1 O1 2.870(4) 8 ?
K1 O1 2.870(4) 9_655 ?
K1 O1 2.870(4) 2_655 ?
K1 O1 2.870(4) . ?
K1 O1 2.870(4) 7_665 ?
K1 K1 2.977(3) 7_765 ?
K1 K1 2.977(3) 7_655 ?
K1 O2 2.977(3) 1_655 ?
K1 O2 2.977(3) 1_665 ?
K1 O2 2.977(3) . ?
K1 K1 2.977(3) 7_665 ?
K1' K1' 1.14(2) 3_665 ?
K1' K1' 1.14(2) 2_655 ?
K1' K1' 1.66(3) 7_765 ?
K1' O1 2.591(6) 3_665 ?
K1' O1 2.591(6) 9_655 ?
K1' K1' 2.708(5) 9_545 ?
K1' K1' 2.708(5) 8_665 ?
K1' O2 2.708(5) 1_655 ?
K1' K1' 2.708(5) 9_655 ?
K1' O2 2.708(5) 1_665 ?
K1' K1' 2.708(5) 8_565 ?
K1' O1 2.961(5) 2_655 ?
O1 Fe1 2.018(3) 7_666 ?
O1 K1' 2.591(6) 8_565 ?
O1 K1' 2.591(6) 2_655 ?
O1 K1 2.870(4) 7_665 ?
O1 K1' 2.961(5) 3_665 ?
O1 K1' 2.961(5) 7_665 ?
O1 K1' 3.244(9) 9 ?
O2 Fe2 1.842(4) 7 ?
O2 K1' 2.708(5) 8_565 ?
O2 K1' 2.708(5) 2_545 ?
O2 K1' 2.708(5) 9_445 ?
O2 K1' 2.708(5) 3_665 ?
O2 K1' 2.708(5) 7_655 ?
O2 K1' 2.708(5) 1_455 ?
O2 K1' 2.708(5) 8_455 ?
O2 K1' 2.708(5) 2_655 ?
O2 K1' 2.708(5) 1_445 ?
O2 K1' 2.708(5) 7_665 ?

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 Fe1 O1 91.09(18) 9_656 2_655 ?
O1 Fe1 O1 84.94(14) 9_656 3_665 ?
O1 Fe1 O1 92.06(12) 2_655 3_665 ?
O1 Fe1 O1 92.06(12) 9_656 8_556 ?
O1 Fe1 O1 84.94(14) 2_655 8_556 ?
O1 Fe1 O1 175.73(14) 3_665 8_556 ?
O1 Fe1 O1 175.73(15) 9_656 . ?
O1 Fe1 O1 92.06(12) 2_655 . ?
O1 Fe1 O1 92.06(12) 3_665 . ?
O1 Fe1 O1 91.09(18) 8_556 . ?
O1 Fe1 O1 92.06(12) 9_656 7_666 ?
O1 Fe1 O1 175.73(15) 2_655 7_666 ?
O1 Fe1 O1 91.09(18) 3_665 7_666 ?
O1 Fe1 O1 92.06(12) 8_556 7_666 ?
O1 Fe1 O1 84.94(14) . 7_666 ?
O1 Fe1 Fe1 92.14(7) 9_656 7_656 ?
O1 Fe1 Fe1 42.47(7) 2_655 7_656 ?
O1 Fe1 Fe1 134.45(9) 3_665 7_656 ?
O1 Fe1 Fe1 42.47(7) 8_556 7_656 ?
O1 Fe1 Fe1 92.14(7) . 7_656 ?
O1 Fe1 Fe1 134.45(9) 7_666 7_656 ?
O1 Fe1 Fe1 42.47(7) 9_656 7_766 ?
O1 Fe1 Fe1 92.14(7) 2_655 7_766 ?
O1 Fe1 Fe1 42.47(7) 3_665 7_766 ?
O1 Fe1 Fe1 134.45(9) 8_556 7_766 ?
O1 Fe1 Fe1 134.45(9) . 7_766 ?
O1 Fe1 Fe1 92.14(7) 7_666 7_766 ?
Fe1 Fe1 Fe1 120.0 7_656 7_766 ?
O1 Fe1 Fe1 134.45(9) 9_656 7_666 ?
O1 Fe1 Fe1 134.45(9) 2_655 7_666 ?
O1 Fe1 Fe1 92.14(7) 3_665 7_666 ?
O1 Fe1 Fe1 92.14(7) 8_556 7_666 ?
O1 Fe1 Fe1 42.47(7) . 7_666 ?
O1 Fe1 Fe1 42.47(7) 7_666 7_666 ?
Fe1 Fe1 Fe1 120.0 7_656 7_666 ?
Fe1 Fe1 Fe1 120.0 7_766 7_666 ?
O1 Fe1 K1 123.79(9) 9_656 . ?
O1 Fe1 K1 56.21(9) 2_655 . ?
O1 Fe1 K1 56.21(9) 3_665 . ?
O1 Fe1 K1 123.79(9) 8_556 . ?
O1 Fe1 K1 56.21(9) . . ?
O1 Fe1 K1 123.79(9) 7_666 . ?
Fe1 Fe1 K1 90.0 7_656 . ?
Fe1 Fe1 K1 90.0 7_766 . ?
Fe1 Fe1 K1 90.0 7_666 . ?
O1 Fe1 K1 56.21(9) 9_656 1_556 ?
O1 Fe1 K1 123.79(9) 2_655 1_556 ?
O1 Fe1 K1 123.79(9) 3_665 1_556 ?
O1 Fe1 K1 56.21(9) 8_556 1_556 ?
O1 Fe1 K1 123.79(9) . 1_556 ?
O1 Fe1 K1 56.21(9) 7_666 1_556 ?
Fe1 Fe1 K1 90.0 7_656 1_556 ?
Fe1 Fe1 K1 90.0 7_766 1_556 ?
Fe1 Fe1 K1 90.0 7_666 1_556 ?
K1 Fe1 K1 180.0 . 1_556 ?
O1 Fe1 K1' 123.60(9) 9_656 3_665 ?
O1 Fe1 K1' 46.8(2) 2_655 3_665 ?
O1 Fe1 K1' 65.5(2) 3_665 3_665 ?
O1 Fe1 K1' 114.1(2) 8_556 3_665 ?
O1 Fe1 K1' 57.36(9) . 3_665 ?
O1 Fe1 K1' 132.64(19) 7_666 3_665 ?
Fe1 Fe1 K1' 79.2(2) 7_656 3_665 ?
Fe1 Fe1 K1' 95.37(10) 7_766 3_665 ?
Fe1 Fe1 K1' 95.37(11) 7_666 3_665 ?
K1 Fe1 K1' 10.8(2) . 3_665 ?
K1 Fe1 K1' 169.2(2) 1_556 3_665 ?
O2 Fe2 O1 105.10(9) . . ?
O2 Fe2 O1 105.10(9) . 2 ?
O1 Fe2 O1 113.47(8) . 2 ?
O2 Fe2 O1 105.10(9) . 3 ?
O1 Fe2 O1 113.47(8) . 3 ?
O1 Fe2 O1 113.47(8) 2 3 ?
O2 Fe2 K1' 55.78(7) . 2_545 ?
O1 Fe2 K1' 155.00(14) . 2_545 ?
O1 Fe2 K1' 88.8(2) 2 2_545 ?
O1 Fe2 K1' 63.5(2) 3 2_545 ?
O2 Fe2 K1' 55.78(7) . 9_445 ?
O1 Fe2 K1' 137.6(2) . 9_445 ?
O1 Fe2 K1' 52.17(12) 2 9_445 ?
O1 Fe2 K1' 108.3(2) 3 9_445 ?
K1' Fe2 K1' 48.84(4) 2_545 9_445 ?
O2 Fe2 K1' 55.78(7) . 7_655 ?
O1 Fe2 K1' 108.3(2) . 7_655 ?
O1 Fe2 K1' 137.6(2) 2 7_655 ?
O1 Fe2 K1' 52.17(12) 3 7_655 ?
K1' Fe2 K1' 48.84(4) 2_545 7_655 ?
K1' Fe2 K1' 91.47(10) 9_445 7_655 ?
O2 Fe2 K1' 55.78(7) . 8_565 ?
O1 Fe2 K1' 52.17(12) . 8_565 ?
O1 Fe2 K1' 108.3(2) 2 8_565 ?
O1 Fe2 K1' 137.6(2) 3 8_565 ?
K1' Fe2 K1' 111.57(14) 2_545 8_565 ?
K1' Fe2 K1' 91.47(10) 9_445 8_565 ?
K1' Fe2 K1' 91.47(10) 7_655 8_565 ?
O2 Fe2 K1' 55.78(7) . 8_455 ?
O1 Fe2 K1' 155.00(14) . 8_455 ?
O1 Fe2 K1' 63.5(2) 2 8_455 ?
O1 Fe2 K1' 88.8(2) 3 8_455 ?
K1' Fe2 K1' 29.4(4) 2_545 8_455 ?
K1' Fe2 K1' 20.0(4) 9_445 8_455 ?
K1' Fe2 K1' 75.7(4) 7_655 8_455 ?
K1' Fe2 K1' 103.81(18) 8_565 8_455 ?
O2 Fe2 K1' 55.78(7) . 1_455 ?
O1 Fe2 K1' 88.8(2) . 1_455 ?
O1 Fe2 K1' 63.5(2) 2 1_455 ?
O1 Fe2 K1' 155.00(14) 3 1_455 ?
K1' Fe2 K1' 91.47(10) 2_545 1_455 ?
K1' Fe2 K1' 48.84(4) 9_445 1_455 ?
K1' Fe2 K1' 111.57(15) 7_655 1_455 ?
K1' Fe2 K1' 48.84(5) 8_565 1_455 ?
K1' Fe2 K1' 67.4(4) 8_455 1_455 ?
O2 Fe2 K1' 55.78(7) . 3_665 ?
O1 Fe2 K1' 63.5(2) . 3_665 ?
O1 Fe2 K1' 155.00(14) 2 3_665 ?
O1 Fe2 K1' 88.8(2) 3 3_665 ?
K1' Fe2 K1' 91.47(10) 2_545 3_665 ?
K1' Fe2 K1' 111.57(15) 9_445 3_665 ?
K1' Fe2 K1' 48.84(4) 7_655 3_665 ?
K1' Fe2 K1' 48.84(4) 8_565 3_665 ?
K1' Fe2 K1' 107.9(3) 8_455 3_665 ?
K1' Fe2 K1' 91.47(10) 1_455 3_665 ?
O2 Fe2 K1' 55.78(7) . 1_445 ?
O1 Fe2 K1' 137.6(2) . 1_445 ?
O1 Fe2 K1' 108.3(2) 2 1_445 ?
O1 Fe2 K1' 52.17(12) 3 1_445 ?
K1' Fe2 K1' 20.0(4) 2_545 1_445 ?
K1' Fe2 K1' 67.4(4) 9_445 1_445 ?
K1' Fe2 K1' 29.4(4) 7_655 1_445 ?
K1' Fe2 K1' 107.9(3) 8_565 1_445 ?
K1' Fe2 K1' 48.84(5) 8_455 1_445 ?
K1' Fe2 K1' 103.81(18) 1_455 1_445 ?
K1' Fe2 K1' 75.7(4) 3_665 1_445 ?
O1 K1 O1 177.00(10) 3_665 8 ?
O1 K1 O1 117.52(11) 3_665 9_655 ?
O1 K1 O1 60.80(11) 8 9_655 ?
O1 K1 O1 60.80(11) 3_665 2_655 ?
O1 K1 O1 117.52(11) 8 2_655 ?
O1 K1 O1 121.00(14) 9_655 2_655 ?
O1 K1 O1 60.80(11) 3_665 . ?
O1 K1 O1 121.00(14) 8 . ?
O1 K1 O1 177.00(10) 9_655 . ?
O1 K1 O1 60.80(11) 2_655 . ?
O1 K1 O1 121.00(14) 3_665 7_665 ?
O1 K1 O1 60.80(11) 8 7_665 ?
O1 K1 O1 60.80(11) 9_655 7_665 ?
O1 K1 O1 177.00(10) 2_655 7_665 ?
O1 K1 O1 117.52(11) . 7_665 ?
O1 K1 K1 58.76(6) 3_665 7_765 ?
O1 K1 K1 119.50(7) 8 7_765 ?
O1 K1 K1 58.76(6) 9_655 7_765 ?
O1 K1 K1 91.50(5) 2_655 7_765 ?
O1 K1 K1 119.50(7) . 7_765 ?
O1 K1 K1 91.50(5) 7_665 7_765 ?
O1 K1 K1 119.50(7) 3_665 7_655 ?
O1 K1 K1 58.76(6) 8 7_655 ?
O1 K1 K1 91.50(5) 9_655 7_655 ?
O1 K1 K1 58.76(6) 2_655 7_655 ?
O1 K1 K1 91.50(5) . 7_655 ?
O1 K1 K1 119.50(7) 7_665 7_655 ?
K1 K1 K1 120.0 7_765 7_655 ?
O1 K1 O2 88.50(5) 3_665 1_655 ?
O1 K1 O2 88.50(5) 8 1_655 ?
O1 K1 O2 60.50(7) 9_655 1_655 ?
O1 K1 O2 60.50(7) 2_655 1_655 ?
O1 K1 O2 121.24(6) . 1_655 ?
O1 K1 O2 121.24(6) 7_665 1_655 ?
K1 K1 O2 60.0 7_765 1_655 ?
K1 K1 O2 60.0 7_655 1_655 ?
O1 K1 O2 60.50(7) 3_665 1_665 ?
O1 K1 O2 121.24(6) 8 1_665 ?
O1 K1 O2 88.50(5) 9_655 1_665 ?
O1 K1 O2 121.24(6) 2_655 1_665 ?
O1 K1 O2 88.50(5) . 1_665 ?
O1 K1 O2 60.50(7) 7_665 1_665 ?
K1 K1 O2 60.0 7_765 1_665 ?
K1 K1 O2 180.0 7_655 1_665 ?
O2 K1 O2 120.0 1_655 1_665 ?
O1 K1 O2 121.24(6) 3_665 . ?
O1 K1 O2 60.50(7) 8 . ?
O1 K1 O2 121.24(6) 9_655 . ?
O1 K1 O2 88.50(5) 2_655 . ?
O1 K1 O2 60.50(7) . . ?
O1 K1 O2 88.50(5) 7_665 . ?
K1 K1 O2 180.0 7_765 . ?
K1 K1 O2 60.0 7_655 . ?
O2 K1 O2 120.0 1_655 . ?
O2 K1 O2 120.0 1_665 . ?
O1 K1 K1 91.50(5) 3_665 7_665 ?
O1 K1 K1 91.50(5) 8 7_665 ?
O1 K1 K1 119.50(7) 9_655 7_665 ?
O1 K1 K1 119.50(7) 2_655 7_665 ?
O1 K1 K1 58.76(6) . 7_665 ?
O1 K1 K1 58.76(6) 7_665 7_665 ?
K1 K1 K1 120.0 7_765 7_665 ?
K1 K1 K1 120.0 7_655 7_665 ?
O2 K1 K1 180.0 1_655 7_665 ?
O2 K1 K1 60.0 1_665 7_665 ?
O2 K1 K1 60.0 . 7_665 ?
K1' K1' K1' 60.000(1) 3_665 2_655 ?
K1' K1' K1' 150.000(1) 3_665 7_765 ?
K1' K1' K1' 150.000(1) 2_655 7_765 ?
K1' K1' O1 115.3(2) 3_665 3_665 ?
K1' K1' O1 97.4(2) 2_655 3_665 ?
K1' K1' O1 71.3(3) 7_765 3_665 ?
K1' K1' O1 97.4(2) 3_665 9_655 ?
K1' K1' O1 115.3(2) 2_655 9_655 ?
K1' K1' O1 71.3(3) 7_765 9_655 ?
O1 K1' O1 142.6(6) 3_665 9_655 ?
K1' K1' K1' 17.9(3) 3_665 9_545 ?
K1' K1' K1' 77.9(3) 2_655 9_545 ?
K1' K1' K1' 132.1(3) 7_765 9_545 ?
O1 K1' K1' 115.87(18) 3_665 9_545 ?
O1 K1' K1' 89.66(9) 9_655 9_545 ?
K1' K1' K1' 137.9(3) 3_665 8_665 ?
K1' K1' K1' 162.1(3) 2_655 8_665 ?
K1' K1' K1' 12.1(3) 7_765 8_665 ?
O1 K1' K1' 75.5(4) 3_665 8_665 ?
O1 K1' K1' 67.9(2) 9_655 8_665 ?
K1' K1' K1' 120.0 9_545 8_665 ?
K1' K1' O2 77.9(3) 3_665 1_655 ?
K1' K1' O2 137.9(3) 2_655 1_655 ?
K1' K1' O2 72.1(3) 7_765 1_655 ?
O1 K1' O2 100.7(2) 3_665 1_655 ?
O1 K1' O2 67.53(14) 9_655 1_655 ?
K1' K1' O2 60.0 9_545 1_655 ?
K1' K1' O2 60.0 8_665 1_655 ?
K1' K1' K1' 162.1(3) 3_665 9_655 ?
K1' K1' K1' 137.9(3) 2_655 9_655 ?
K1' K1' K1' 12.1(3) 7_765 9_655 ?
O1 K1' K1' 67.9(2) 3_665 9_655 ?
O1 K1' K1' 75.5(4) 9_655 9_655 ?
K1' K1' K1' 144.3(5) 9_545 9_655 ?
K1' K1' K1' 24.3(5) 8_665 9_655 ?
O2 K1' K1' 84.3(5) 1_655 9_655 ?
K1' K1' O2 137.9(3) 3_665 1_665 ?
K1' K1' O2 77.9(3) 2_655 1_665 ?
K1' K1' O2 72.1(3) 7_765 1_665 ?
O1 K1' O2 67.53(14) 3_665 1_665 ?
O1 K1' O2 100.7(2) 9_655 1_665 ?
K1' K1' O2 155.7(5) 9_545 1_665 ?
K1' K1' O2 84.3(5) 8_665 1_665 ?
O2 K1' O2 144.3(5) 1_655 1_665 ?
K1' K1' O2 60.0 9_655 1_665 ?
K1' K1' K1' 77.9(3) 3_665 8_565 ?
K1' K1' K1' 17.9(3) 2_655 8_565 ?
K1' K1' K1' 132.1(3) 7_765 8_565 ?
O1 K1' K1' 89.66(9) 3_665 8_565 ?
O1 K1' K1' 115.87(18) 9_655 8_565 ?
K1' K1' K1' 95.7(5) 9_545 8_565 ?
K1' K1' K1' 144.3(5) 8_665 8_565 ?
O2 K1' K1' 155.7(5) 1_655 8_565 ?
K1' K1' K1' 120.0 9_655 8_565 ?
O2 K1' K1' 60.0 1_665 8_565 ?
K1' K1' O1 60.2(2) 3_665 2_655 ?
K1' K1' O1 93.9(2) 2_655 2_655 ?
K1' K1' O1 104.3(3) 7_765 2_655 ?
O1 K1' O1 62.67(13) 3_665 2_655 ?
O1 K1' O1 128.16(14) 9_655 2_655 ?
K1' K1' O1 54.16(12) 9_545 2_655 ?
K1' K1' O1 97.06(10) 8_665 2_655 ?
O2 K1' O1 62.45(6) 1_655 2_655 ?
K1' K1' O1 111.1(4) 9_655 2_655 ?
O2 K1' O1 127.91(7) 1_665 2_655 ?
K1' K1' O1 104.7(4) 8_565 2_655 ?
Fe2 O1 Fe1 120.96(10) . 7_666 ?
Fe2 O1 Fe1 120.96(10) . . ?
Fe1 O1 Fe1 95.06(14) 7_666 . ?
Fe2 O1 K1' 93.08(12) . 8_565 ?
Fe1 O1 K1' 98.6(3) 7_666 8_565 ?
Fe1 O1 K1' 128.5(2) . 8_565 ?
Fe2 O1 K1' 93.08(12) . 2_655 ?
Fe1 O1 K1' 128.5(2) 7_666 2_655 ?
Fe1 O1 K1' 98.6(3) . 2_655 ?
K1' O1 K1' 37.4(6) 8_565 2_655 ?
Fe2 O1 K1 92.78(11) . . ?
Fe1 O1 K1 136.96(13) 7_666 . ?
Fe1 O1 K1 88.04(13) . . ?
K1' O1 K1 50.0(3) 8_565 . ?
K1' O1 K1 12.5(3) 2_655 . ?
Fe2 O1 K1 92.78(11) . 7_665 ?
Fe1 O1 K1 88.04(13) 7_666 7_665 ?
Fe1 O1 K1 136.96(13) . 7_665 ?
K1' O1 K1 12.5(3) 8_565 7_665 ?
K1' O1 K1 50.0(3) 2_655 7_665 ?
K1 O1 K1 62.48(11) . 7_665 ?
Fe2 O1 K1' 82.0(2) . 3_665 ?
Fe1 O1 K1' 149.8(3) 7_666 3_665 ?
Fe1 O1 K1' 87.63(12) . 3_665 ?
K1' O1 K1' 57.95(15) 8_565 3_665 ?
K1' O1 K1' 22.4(5) 2_655 3_665 ?
K1 O1 K1' 12.8(2) . 3_665 ?
K1 O1 K1' 70.2(2) 7_665 3_665 ?
Fe2 O1 K1' 82.0(2) . 7_665 ?
Fe1 O1 K1' 87.63(12) 7_666 7_665 ?
Fe1 O1 K1' 149.8(3) . 7_665 ?
K1' O1 K1' 22.4(5) 8_565 7_665 ?
K1' O1 K1' 57.95(15) 2_655 7_665 ?
K1 O1 K1' 70.2(2) . 7_665 ?
K1 O1 K1' 12.8(2) 7_665 7_665 ?
K1' O1 K1' 75.7(3) 3_665 7_665 ?
Fe2 O1 K1' 102.3(2) . 9 ?
Fe1 O1 K1' 80.09(19) 7_666 9 ?
Fe1 O1 K1' 130.85(17) . 9 ?
K1' O1 K1' 18.5(4) 8_565 9 ?
K1' O1 K1' 53.9(2) 2_655 9 ?
K1 O1 K1' 66.21(13) . 9 ?
K1 O1 K1' 10.15(18) 7_665 9 ?
K1' O1 K1' 75.6(3) 3_665 9 ?
K1' O1 K1' 20.5(4) 7_665 9 ?
Fe2 O1 K1' 102.3(2) . . ?
Fe1 O1 K1' 130.85(17) 7_666 . ?
Fe1 O1 K1' 80.09(19) . . ?
K1' O1 K1' 53.9(2) 8_565 . ?
K1' O1 K1' 18.5(4) 2_655 . ?
K1 O1 K1' 10.15(18) . . ?
K1 O1 K1' 66.21(13) 7_665 . ?
K1' O1 K1' 20.5(4) 3_665 . ?
K1' O1 K1' 75.6(3) 7_665 . ?
K1' O1 K1' 68.12(13) 9 . ?
Fe2 O2 Fe2 180.0 7 . ?
Fe2 O2 K1' 90.0 7 8_565 ?
Fe2 O2 K1' 90.0 . 8_565 ?
Fe2 O2 K1' 90.0 7 2_545 ?
Fe2 O2 K1' 90.0 . 2_545 ?
K1' O2 K1' 180.0(2) 8_565 2_545 ?
Fe2 O2 K1' 90.0 7 9_445 ?
Fe2 O2 K1' 90.0 . 9_445 ?
K1' O2 K1' 120.0 8_565 9_445 ?
K1' O2 K1' 60.0 2_545 9_445 ?
Fe2 O2 K1' 90.0 7 3_665 ?
Fe2 O2 K1' 90.0 . 3_665 ?
K1' O2 K1' 60.0 8_565 3_665 ?
K1' O2 K1' 120.0 2_545 3_665 ?
K1' O2 K1' 180.0(5) 9_445 3_665 ?
Fe2 O2 K1' 90.0 7 7_655 ?
Fe2 O2 K1' 90.0 . 7_655 ?
K1' O2 K1' 120.0 8_565 7_655 ?
K1' O2 K1' 60.0 2_545 7_655 ?
K1' O2 K1' 120.0 9_445 7_655 ?
K1' O2 K1' 60.0 3_665 7_655 ?
Fe2 O2 K1' 90.0 7 1_455 ?
Fe2 O2 K1' 90.0 . 1_455 ?
K1' O2 K1' 60.0 8_565 1_455 ?
K1' O2 K1' 120.0 2_545 1_455 ?
K1' O2 K1' 60.0 9_445 1_455 ?
K1' O2 K1' 120.0 3_665 1_455 ?
K1' O2 K1' 180.0(4) 7_655 1_455 ?
Fe2 O2 K1' 90.0 7 8_455 ?
Fe2 O2 K1' 90.0 . 8_455 ?
K1' O2 K1' 144.3(5) 8_565 8_455 ?
K1' O2 K1' 35.7(5) 2_545 8_455 ?
K1' O2 K1' 24.3(5) 9_445 8_455 ?
K1' O2 K1' 155.7(5) 3_665 8_455 ?
K1' O2 K1' 95.7(5) 7_655 8_455 ?
K1' O2 K1' 84.3(5) 1_455 8_455 ?
Fe2 O2 K1' 90.0 7 2_655 ?
Fe2 O2 K1' 90.0 . 2_655 ?
K1' O2 K1' 35.7(5) 8_565 2_655 ?
K1' O2 K1' 144.3(5) 2_545 2_655 ?
K1' O2 K1' 155.7(5) 9_445 2_655 ?
K1' O2 K1' 24.3(5) 3_665 2_655 ?
K1' O2 K1' 84.3(5) 7_655 2_655 ?
K1' O2 K1' 95.7(5) 1_455 2_655 ?
K1' O2 K1' 180.0(2) 8_455 2_655 ?
Fe2 O2 K1' 90.0 7 1_445 ?
Fe2 O2 K1' 90.0 . 1_445 ?
K1' O2 K1' 155.7(5) 8_565 1_445 ?
K1' O2 K1' 24.3(5) 2_545 1_445 ?
K1' O2 K1' 84.3(5) 9_445 1_445 ?
K1' O2 K1' 95.7(5) 3_665 1_445 ?
K1' O2 K1' 35.7(5) 7_655 1_445 ?
K1' O2 K1' 144.3(5) 1_455 1_445 ?
K1' O2 K1' 60.000(1) 8_455 1_445 ?
K1' O2 K1' 120.000(1) 2_655 1_445 ?
Fe2 O2 K1' 90.0 7 7_665 ?
Fe2 O2 K1' 90.0 . 7_665 ?
K1' O2 K1' 24.3(5) 8_565 7_665 ?
K1' O2 K1' 155.7(5) 2_545 7_665 ?
K1' O2 K1' 95.7(5) 9_445 7_665 ?
K1' O2 K1' 84.3(5) 3_665 7_665 ?
K1' O2 K1' 144.3(5) 7_655 7_665 ?
K1' O2 K1' 35.7(5) 1_455 7_665 ?
K1' O2 K1' 120.000(1) 8_455 7_665 ?
K1' O2 K1' 60.000(1) 2_655 7_665 ?
K1' O2 K1' 180.0(5) 1_445 7_665 ?

_diffrn_measured_fraction_theta_max 0.971
_diffrn_reflns_theta_full        30.85
_diffrn_measured_fraction_theta_full 0.971
_refine_diff_density_max         0.808
_refine_diff_density_min         -1.335
_refine_diff_density_rms         0.277
