# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

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#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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#  data retrieval see:
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#  from this site to visualise CIF-encoded structures and 
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data_ch15230

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H48 Fe4 K2 N8 O20 S2'
_chemical_formula_sum            'C24 H48 Fe4 K2 N8 O20 S2'
_chemical_formula_weight         1134.42

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'
N N 0.0061 0.0033 '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'
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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'

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

_cell_length_a                   9.479(2)
_cell_length_b                   11.160(2)
_cell_length_c                   12.966(3)
_cell_angle_alpha                99.547(4)
_cell_angle_beta                 109.035(3)
_cell_angle_gamma                113.002(3)
_cell_volume                     1123.7(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    0
_cell_measurement_theta_min      0
_cell_measurement_theta_max      0

_exptl_crystal_description       prism
_exptl_crystal_colour            brown(dark)
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.676
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             582
_exptl_absorpt_coefficient_mu    1.623
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5558
_exptl_absorpt_correction_T_max  0.8417
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      200(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9349
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_sigmaI/netI    0.0493
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.76
_diffrn_reflns_theta_max         25.06
_reflns_number_total             3956
_reflns_number_gt                3194
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

_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)+(0.0957P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3956
_refine_ls_number_parameters     271
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0408
_refine_ls_wR_factor_ref         0.1486
_refine_ls_wR_factor_gt          0.1175
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.070
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.9311(5) 1.1954(4) 0.4873(4) 0.0364(11) Uani 1 1 d . . .
H1A H 1.0537 1.2273 0.5319 0.044 Uiso 1 1 calc R . .
H1B H 0.9022 1.2621 0.5237 0.044 Uiso 1 1 calc R . .
C2 C 0.8939(5) 1.1884(5) 0.3651(4) 0.0357(11) Uani 1 1 d . . .
H2A H 0.9656 1.2797 0.3631 0.043 Uiso 1 1 calc R . .
H2B H 0.9203 1.1200 0.3282 0.043 Uiso 1 1 calc R . .
C3 C 0.6753(6) 1.1444(4) 0.1860(4) 0.0349(11) Uani 1 1 d . . .
H3A H 0.7004 1.0777 0.1452 0.042 Uiso 1 1 calc R . .
H3B H 0.7427 1.2366 0.1834 0.042 Uiso 1 1 calc R . .
C4 C 0.4913(6) 1.1013(4) 0.1283(4) 0.0366(11) Uani 1 1 d . . .
H4A H 0.4636 1.1611 0.1745 0.044 Uiso 1 1 calc R . .
H4B H 0.4619 1.1108 0.0505 0.044 Uiso 1 1 calc R . .
C5 C 0.2182(5) 0.9144(5) 0.0720(4) 0.0348(11) Uani 1 1 d . . .
H5A H 0.1784 0.9271 -0.0041 0.042 Uiso 1 1 calc R . .
H5B H 0.1930 0.9686 0.1251 0.042 Uiso 1 1 calc R . .
C6 C 0.1296(5) 0.7645(4) 0.0583(4) 0.0351(11) Uani 1 1 d . . .
H6A H 0.0051 0.7276 0.0197 0.042 Uiso 1 1 calc R . .
H6B H 0.1617 0.7114 0.0099 0.042 Uiso 1 1 calc R . .
C7 C 0.0954(8) 0.6187(6) 0.1730(6) 0.078(2) Uani 1 1 d . . .
H7A H -0.0091 0.6072 0.1810 0.094 Uiso 1 1 calc R . .
H7B H 0.0596 0.5518 0.0972 0.094 Uiso 1 1 calc R . .
C8 C 0.1836(9) 0.5835(5) 0.2577(5) 0.076(2) Uani 1 1 d . . .
H8A H 0.0996 0.5090 0.2715 0.091 Uiso 1 1 calc R . .
H8B H 0.2437 0.5431 0.2266 0.091 Uiso 1 1 calc R . .
C9 C 0.4017(7) 0.6448(5) 0.4420(4) 0.0480(14) Uani 1 1 d . . .
H9A H 0.4867 0.6370 0.4168 0.058 Uiso 1 1 calc R . .
H9B H 0.3307 0.5539 0.4449 0.058 Uiso 1 1 calc R . .
C10 C 0.4887(6) 0.7497(5) 0.5575(4) 0.0438(12) Uani 1 1 d . . .
H10A H 0.4024 0.7557 0.5821 0.053 Uiso 1 1 calc R . .
H10B H 0.5556 0.7198 0.6131 0.053 Uiso 1 1 calc R . .
C11 C 0.7713(5) 0.9124(5) 0.5965(4) 0.0337(10) Uani 1 1 d . . .
H11A H 0.7766 0.8452 0.5396 0.040 Uiso 1 1 calc R . .
H11B H 0.8151 0.9015 0.6730 0.040 Uiso 1 1 calc R . .
C12 C 0.8784(5) 1.0545(5) 0.6035(4) 0.0342(10) Uani 1 1 d . . .
H12A H 0.8606 1.1211 0.6514 0.041 Uiso 1 1 calc R . .
H12B H 0.9998 1.0787 0.6402 0.041 Uiso 1 1 calc R . .
N1 N 0.7704(4) 0.7717(3) 0.0915(3) 0.0283(8) Uani 1 1 d . . .
N2 N 0.6039(4) 0.6575(3) 0.2165(3) 0.0259(8) Uani 1 1 d . . .
N3 N 0.3779(5) 0.3730(4) 0.1904(3) 0.0328(9) Uani 1 1 d . . .
N4 N 0.7335(5) 0.4854(3) 0.3267(3) 0.0334(9) Uani 1 1 d . . .
O1 O 0.8725(4) 0.8855(3) 0.1088(3) 0.0486(9) Uani 1 1 d . . .
O2 O 0.6410(4) 0.7562(3) 0.2966(3) 0.0382(8) Uani 1 1 d . . .
O3 O 0.2526(4) 0.2955(4) 0.1933(3) 0.0551(10) Uani 1 1 d . . .
O4 O 0.8296(4) 0.4782(3) 0.4075(3) 0.0549(10) Uani 1 1 d . . .
O5 O 0.8337(4) 1.0618(3) 0.4892(2) 0.0316(7) Uani 1 1 d . . .
O6 O 0.7202(3) 1.1494(3) 0.3038(3) 0.0297(7) Uani 1 1 d . . .
O7 O 0.3960(3) 0.9605(3) 0.1178(3) 0.0320(7) Uani 1 1 d . . .
O8 O 0.1779(4) 0.7510(3) 0.1699(3) 0.0389(8) Uani 1 1 d . . .
O9 O 0.2985(4) 0.6815(3) 0.3617(3) 0.0503(9) Uani 1 1 d . . .
O10 O 0.6000(4) 0.8847(3) 0.5627(3) 0.0348(7) Uani 1 1 d . . .
S1 S 0.63493(13) 0.42962(10) 0.05531(9) 0.0256(3) Uani 1 1 d . . .
Fe1 Fe 0.61957(7) 0.62523(5) 0.08406(5) 0.0222(2) Uani 1 1 d . . .
Fe2 Fe 0.57747(7) 0.47242(6) 0.21133(5) 0.0258(2) Uani 1 1 d . . .
K1 K 0.49907(11) 0.92468(8) 0.33592(8) 0.0286(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 O5 1.424(5) . ?
C1 C2 1.489(6) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 O6 1.416(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 O6 1.430(5) . ?
C3 C4 1.486(6) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 O7 1.429(5) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 O7 1.423(5) . ?
C5 C6 1.497(6) . ?
C5 K1 3.536(5) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 O8 1.421(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.365(8) . ?
C7 O8 1.389(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 O9 1.350(6) . ?
C8 K1 3.509(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 O9 1.413(6) . ?
C9 C10 1.468(7) . ?
C9 K1 3.535(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 O10 1.437(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 O10 1.423(5) . ?
C11 C12 1.479(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 O5 1.428(5) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
N1 O1 1.184(4) . ?
N1 Fe1 1.660(3) . ?
N2 O2 1.224(4) . ?
N2 Fe1 1.761(3) . ?
N2 Fe2 1.967(3) . ?
N3 O3 1.182(5) . ?
N3 Fe2 1.676(4) . ?
N4 O4 1.181(4) . ?
N4 Fe2 1.663(4) . ?
O2 K1 2.777(3) . ?
O5 K1 2.727(3) . ?
O6 K1 2.769(3) . ?
O7 K1 2.827(3) . ?
O8 K1 2.718(3) . ?
O9 K1 2.789(3) . ?
O10 K1 2.928(3) 2_676 ?
O10 K1 2.949(3) . ?
S1 Fe1 2.2225(12) . ?
S1 Fe1 2.2573(12) 2_665 ?
S1 Fe2 2.2845(13) . ?
Fe1 S1 2.2573(12) 2_665 ?
Fe1 Fe2 2.5733(9) . ?
Fe1 Fe1 2.7398(11) 2_665 ?
K1 O10 2.928(3) 2_676 ?
K1 K1 4.300(2) 2_676 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 C1 C2 109.2(3) . . ?
O5 C1 H1A 109.8 . . ?
C2 C1 H1A 109.8 . . ?
O5 C1 H1B 109.8 . . ?
C2 C1 H1B 109.8 . . ?
H1A C1 H1B 108.3 . . ?
O6 C2 C1 109.3(4) . . ?
O6 C2 H2A 109.8 . . ?
C1 C2 H2A 109.8 . . ?
O6 C2 H2B 109.8 . . ?
C1 C2 H2B 109.8 . . ?
H2A C2 H2B 108.3 . . ?
O6 C3 C4 109.1(4) . . ?
O6 C3 H3A 109.9 . . ?
C4 C3 H3A 109.9 . . ?
O6 C3 H3B 109.9 . . ?
C4 C3 H3B 109.9 . . ?
H3A C3 H3B 108.3 . . ?
O7 C4 C3 108.9(3) . . ?
O7 C4 H4A 109.9 . . ?
C3 C4 H4A 109.9 . . ?
O7 C4 H4B 109.9 . . ?
C3 C4 H4B 109.9 . . ?
H4A C4 H4B 108.3 . . ?
O7 C5 C6 108.4(3) . . ?
O7 C5 K1 49.49(19) . . ?
C6 C5 K1 81.4(2) . . ?
O7 C5 H5A 110.0 . . ?
C6 C5 H5A 110.0 . . ?
K1 C5 H5A 159.5 . . ?
O7 C5 H5B 110.0 . . ?
C6 C5 H5B 110.0 . . ?
K1 C5 H5B 82.0 . . ?
H5A C5 H5B 108.4 . . ?
O8 C6 C5 108.6(3) . . ?
O8 C6 H6A 110.0 . . ?
C5 C6 H6A 110.0 . . ?
O8 C6 H6B 110.0 . . ?
C5 C6 H6B 110.0 . . ?
H6A C6 H6B 108.3 . . ?
C8 C7 O8 117.4(5) . . ?
C8 C7 H7A 107.9 . . ?
O8 C7 H7A 107.9 . . ?
C8 C7 H7B 107.9 . . ?
O8 C7 H7B 107.9 . . ?
H7A C7 H7B 107.2 . . ?
O9 C8 C7 119.4(5) . . ?
O9 C8 K1 47.9(2) . . ?
C7 C8 K1 82.3(3) . . ?
O9 C8 H8A 107.5 . . ?
C7 C8 H8A 107.5 . . ?
K1 C8 H8A 152.9 . . ?
O9 C8 H8B 107.5 . . ?
C7 C8 H8B 107.5 . . ?
K1 C8 H8B 93.4 . . ?
H8A C8 H8B 107.0 . . ?
O9 C9 C10 110.1(4) . . ?
O9 C9 K1 47.8(2) . . ?
C10 C9 K1 86.3(3) . . ?
O9 C9 H9A 109.6 . . ?
C10 C9 H9A 109.6 . . ?
K1 C9 H9A 80.5 . . ?
O9 C9 H9B 109.6 . . ?
C10 C9 H9B 109.6 . . ?
K1 C9 H9B 156.9 . . ?
H9A C9 H9B 108.2 . . ?
O10 C10 C9 113.6(4) . . ?
O10 C10 H10A 108.8 . . ?
C9 C10 H10A 108.8 . . ?
O10 C10 H10B 108.8 . . ?
C9 C10 H10B 108.8 . . ?
H10A C10 H10B 107.7 . . ?
O10 C11 C12 110.4(3) . . ?
O10 C11 H11A 109.6 . . ?
C12 C11 H11A 109.6 . . ?
O10 C11 H11B 109.6 . . ?
C12 C11 H11B 109.6 . . ?
H11A C11 H11B 108.1 . . ?
O5 C12 C11 109.0(3) . . ?
O5 C12 H12A 109.9 . . ?
C11 C12 H12A 109.9 . . ?
O5 C12 H12B 109.9 . . ?
C11 C12 H12B 109.9 . . ?
H12A C12 H12B 108.3 . . ?
O1 N1 Fe1 170.2(3) . . ?
O2 N2 Fe1 138.8(3) . . ?
O2 N2 Fe2 131.0(3) . . ?
Fe1 N2 Fe2 87.10(14) . . ?
O3 N3 Fe2 166.7(3) . . ?
O4 N4 Fe2 171.5(3) . . ?
N2 O2 K1 135.6(3) . . ?
C1 O5 C12 113.0(3) . . ?
C1 O5 K1 116.0(2) . . ?
C12 O5 K1 118.5(2) . . ?
C2 O6 C3 112.7(3) . . ?
C2 O6 K1 114.4(2) . . ?
C3 O6 K1 115.2(2) . . ?
C5 O7 C4 112.5(3) . . ?
C5 O7 K1 108.0(2) . . ?
C4 O7 K1 110.7(2) . . ?
C7 O8 C6 115.7(4) . . ?
C7 O8 K1 118.2(3) . . ?
C6 O8 K1 119.1(2) . . ?
C8 O9 C9 117.5(4) . . ?
C8 O9 K1 111.1(3) . . ?
C9 O9 K1 110.2(3) . . ?
C11 O10 C10 113.8(3) . . ?
C11 O10 K1 123.7(2) . 2_676 ?
C10 O10 K1 106.5(3) . 2_676 ?
C11 O10 K1 104.6(2) . . ?
C10 O10 K1 112.3(2) . . ?
K1 O10 K1 94.05(8) 2_676 . ?
Fe1 S1 Fe1 75.41(4) . 2_665 ?
Fe1 S1 Fe2 69.62(3) . . ?
Fe1 S1 Fe2 97.75(5) 2_665 . ?
N1 Fe1 N2 106.51(16) . . ?
N1 Fe1 S1 122.19(12) . . ?
N2 Fe1 S1 105.56(11) . . ?
N1 Fe1 S1 110.66(12) . 2_665 ?
N2 Fe1 S1 106.29(11) . 2_665 ?
S1 Fe1 S1 104.59(4) . 2_665 ?
N1 Fe1 Fe2 137.86(12) . . ?
N2 Fe1 Fe2 49.78(10) . . ?
S1 Fe1 Fe2 56.33(3) . . ?
S1 Fe1 Fe2 109.71(4) 2_665 . ?
N1 Fe1 Fe1 136.29(13) . 2_665 ?
N2 Fe1 Fe1 116.66(11) . 2_665 ?
S1 Fe1 Fe1 52.87(3) . 2_665 ?
S1 Fe1 Fe1 51.72(3) 2_665 2_665 ?
Fe2 Fe1 Fe1 80.10(3) . 2_665 ?
N4 Fe2 N3 117.35(18) . . ?
N4 Fe2 N2 109.79(15) . . ?
N3 Fe2 N2 107.29(16) . . ?
N4 Fe2 S1 107.93(14) . . ?
N3 Fe2 S1 115.71(13) . . ?
N2 Fe2 S1 96.71(10) . . ?
N4 Fe2 Fe1 124.51(12) . . ?
N3 Fe2 Fe1 117.25(13) . . ?
N2 Fe2 Fe1 43.12(10) . . ?
S1 Fe2 Fe1 54.06(3) . . ?
O8 K1 O5 169.65(10) . . ?
O8 K1 O6 121.70(9) . . ?
O5 K1 O6 61.12(9) . . ?
O8 K1 O2 97.39(10) . . ?
O5 K1 O2 72.27(9) . . ?
O6 K1 O2 96.34(9) . . ?
O8 K1 O9 59.95(9) . . ?
O5 K1 O9 115.90(10) . . ?
O6 K1 O9 172.77(10) . . ?
O2 K1 O9 76.43(11) . . ?
O8 K1 O7 60.68(9) . . ?
O5 K1 O7 120.17(9) . . ?
O6 K1 O7 61.22(8) . . ?
O2 K1 O7 99.72(9) . . ?
O9 K1 O7 119.28(9) . . ?
O8 K1 O10 93.21(9) . 2_676 ?
O5 K1 O10 96.99(9) . 2_676 ?
O6 K1 O10 85.96(8) . 2_676 ?
O2 K1 O10 165.85(9) . 2_676 ?
O9 K1 O10 101.11(10) . 2_676 ?
O7 K1 O10 93.64(9) . 2_676 ?
O8 K1 O10 118.35(9) . . ?
O5 K1 O10 60.86(9) . . ?
O6 K1 O10 119.70(9) . . ?
O2 K1 O10 80.77(9) . . ?
O9 K1 O10 59.88(9) . . ?
O7 K1 O10 178.94(9) . . ?
O10 K1 O10 85.95(8) 2_676 . ?
O8 K1 C8 42.07(12) . . ?
O5 K1 C8 131.33(12) . . ?
O6 K1 C8 156.38(14) . . ?
O2 K1 C8 73.50(15) . . ?
O9 K1 C8 21.03(13) . . ?
O7 K1 C8 98.82(12) . . ?
O10 K1 C8 109.19(15) 2_676 . ?
O10 K1 C8 80.40(12) . . ?
O8 K1 C9 80.82(11) . . ?
O5 K1 C9 94.13(11) . . ?
O6 K1 C9 153.14(11) . . ?
O2 K1 C9 64.00(11) . . ?
O9 K1 C9 22.04(11) . . ?
O7 K1 C9 136.55(10) . . ?
O10 K1 C9 108.80(11) 2_676 . ?
O10 K1 C9 42.86(10) . . ?
C8 K1 C9 39.18(13) . . ?
O8 K1 C5 42.08(9) . . ?
O5 K1 C5 141.20(10) . . ?
O6 K1 C5 80.27(10) . . ?
O2 K1 C5 111.10(10) . . ?
O9 K1 C5 101.98(10) . . ?
O7 K1 C5 22.50(9) . . ?
O10 K1 C5 83.05(10) 2_676 . ?
O10 K1 C5 156.44(10) . . ?
C8 K1 C5 83.64(13) . . ?
C9 K1 C5 122.76(11) . . ?
O8 K1 K1 111.33(8) . 2_676 ?
O5 K1 K1 75.46(7) . 2_676 ?
O6 K1 K1 106.97(7) . 2_676 ?
O2 K1 K1 123.39(7) . 2_676 ?
O9 K1 K1 77.70(8) . 2_676 ?
O7 K1 K1 136.80(7) . 2_676 ?
O10 K1 K1 43.17(6) 2_676 2_676 ?
O10 K1 K1 42.78(6) . 2_676 ?
C8 K1 K1 96.28(13) . 2_676 ?
C9 K1 K1 73.54(9) . 2_676 ?
C5 K1 K1 123.11(8) . 2_676 ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        25.06
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.878
_refine_diff_density_min         -0.805
_refine_diff_density_rms         0.198
_database_code_depnum_ccdc_archive 'CCDC 974703'
