# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2026

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2479896'
loop_
_audit_author_name
_audit_author_address
'Manfred Scheer'
;University of Regensburg
Germany
;
_audit_update_record             
;
2025-08-12 deposited with the CCDC.	2025-11-12 downloaded from the CCDC.
;
_audit_creation_date             2025-08-10
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_chemical_formula_moiety         'C18 H35 Fe K2 O4 P5 S'
_chemical_formula_sum            'C18 H35 Fe K2 O4 P5 S'
_chemical_formula_weight         636.453
_chemical_absolute_configuration ad
_chemical_oxdiff_formula         C10.3H20Fe0.6K1.1O2.3P2.9S0.6
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.01788 0.00908 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Fe -1.13125 3.15233 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
K 0.38695 1.06752 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
O 0.04960 0.03234 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
P 0.29730 0.43501 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
S 0.33376 0.55840 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,z+1/2
3 -x+1/2,y+1/2,z+1/2
4 x+1/2,-y+1/2,z

_symmetry_Int_Tables_number      33
_cell_length_a                   25.9380(4)
_cell_length_b                   13.81698(17)
_cell_length_c                   8.24649(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2955.42(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13182
_cell_measurement_temperature    122.97(13)
_cell_measurement_theta_max      73.9170
_cell_measurement_theta_min      3.3710
_exptl_absorpt_coefficient_mu    10.027
_exptl_absorpt_correction_T_max  0.580
_exptl_absorpt_correction_T_min  0.169
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark black'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1329.587
_exptl_crystal_size_max          0.3383
_exptl_crystal_size_mid          0.165
_exptl_crystal_size_min          0.0924
_diffrn_reflns_av_R_equivalents  0.0955
_diffrn_reflns_av_unetI/netI     0.0600
_diffrn_reflns_Laue_measured_fraction_full 1.0000
_diffrn_reflns_Laue_measured_fraction_max 0.9864
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            25196
_diffrn_reflns_point_group_measured_fraction_full 0.9826
_diffrn_reflns_point_group_measured_fraction_max 0.9572
_diffrn_reflns_theta_full        67.0000
_diffrn_reflns_theta_max         74.34
_diffrn_reflns_theta_min         3.41
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      122.97(13)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 4.1818
_diffrn_detector_type            TitanS2
_diffrn_measured_fraction_theta_full 1.0000
_diffrn_measured_fraction_theta_max 0.9864
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -48.00   29.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -44.0756   29.0000  -46.0000 77

#__ type_ start__ end____ width___ exp.time_
  2 omega  -50.00   27.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -44.0756   38.0000   60.0000 77

#__ type_ start__ end____ width___ exp.time_
  3 omega   41.00   93.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  -45.0000    0.0000 52

#__ type_ start__ end____ width___ exp.time_
  4 omega   46.00   95.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  -94.0000    0.0000 49

#__ type_ start__ end____ width___ exp.time_
  5 omega   75.00  176.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  125.0000   30.0000 101

#__ type_ start__ end____ width___ exp.time_
  6 omega   76.00  117.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  125.0000 -180.0000 41

#__ type_ start__ end____ width___ exp.time_
  7 omega  151.00  176.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  125.0000 -180.0000 25

#__ type_ start__ end____ width___ exp.time_
  8 omega   73.00  174.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  125.0000  -60.0000 101

#__ type_ start__ end____ width___ exp.time_
  9 omega   20.00  113.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       44.0756   57.0000  -60.0000 93

#__ type_ start__ end____ width___ exp.time_
 10 omega   21.00  115.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       44.0756   38.0000   60.0000 94

#__ type_ start__ end____ width___ exp.time_
 11 omega   81.00  177.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000   30.0000  150.0000 96

#__ type_ start__ end____ width___ exp.time_
 12 omega   74.00  176.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000   77.0000    0.0000 102

#__ type_ start__ end____ width___ exp.time_
 13 omega   36.00   98.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  -45.0000 -120.0000 62

#__ type_ start__ end____ width___ exp.time_
 14 omega   79.00  174.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000   61.0000  -90.0000 95

#__ type_ start__ end____ width___ exp.time_
 15 omega -130.00  -34.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -44.0756  178.0000   30.0000 96

#__ type_ start__ end____ width___ exp.time_
 16 omega   14.00  116.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       44.0756   77.0000  150.0000 102

#__ type_ start__ end____ width___ exp.time_
 17 omega   79.00  133.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000   61.0000 -180.0000 54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'GV1000, TitanS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0137072000
_diffrn_orient_matrix_UB_12      0.0264004000
_diffrn_orient_matrix_UB_13      -0.1763990000
_diffrn_orient_matrix_UB_21      -0.0178902000
_diffrn_orient_matrix_UB_22      -0.1047598000
_diffrn_orient_matrix_UB_23      -0.0302479000
_diffrn_orient_matrix_UB_31      -0.0549230000
_diffrn_orient_matrix_UB_32      0.0274499000
_diffrn_orient_matrix_UB_33      0.0539691000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'GV1000 (Cu) X-ray Source'
_reflns_Friedel_coverage         0.923
_reflns_limit_h_max              31
_reflns_limit_h_min              -32
_reflns_limit_k_max              17
_reflns_limit_k_min              -17
_reflns_limit_l_max              10
_reflns_limit_l_min              -10
_reflns_number_gt                5271
_reflns_number_total             5770
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-alpha (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.4272
_refine_diff_density_min         -0.4307
_refine_diff_density_rms         0.0856
_refine_ls_abs_structure_details 
'Hooft, R.W.W., Straver, L.H., Spek, A.L. (2010). J. Appl. Cryst., 43, 665-668.'
_refine_ls_abs_structure_Flack   -0.007(4)
_refine_ls_d_res_high            0.8006
_refine_ls_d_res_low             12.9690
_refine_ls_goodness_of_fit_ref   1.0314
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    70
_refine_ls_number_parameters     357
_refine_ls_number_reflns         5770
_refine_ls_number_restraints     88
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0443
_refine_ls_restrained_S_all      1.0232
_refine_ls_shift/su_max          -0.0010
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0509P)²+2.4331P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1039
_refine_ls_wR_factor_ref         0.1081
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.928(6)
 0.072(6)
2. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Uiso/Uaniso restraints and constraints
C10A \\sim C11A \\sim C12A: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.01 within 2A
4. Rigid body (RIGU) restrains
 C9A, C10A, C11A, C12A, C13A, C14A, C15A, C16A, C17A, C18A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
5. Others
 Sof(C9A)=Sof(C10A)=Sof(C11A)=Sof(C12A)=Sof(C13A)=Sof(C14A)=Sof(H14d)=
 Sof(H14e)=Sof(H14f)=Sof(C15A)=Sof(H15d)=Sof(H15e)=Sof(H15f)=Sof(C16A)=
 Sof(H16c)=Sof(H16d)=Sof(H16e)=Sof(C17A)=Sof(H17c)=Sof(H17d)=Sof(H17e)=
 Sof(C18A)=Sof(H18d)=Sof(H18e)=Sof(H18f)=1-FVAR(1)
 Sof(C4)=Sof(C3)=Sof(C2)=Sof(C1)=Sof(C5)=Sof(C9)=Sof(H9a)=Sof(H9b)=Sof(H9c)=
 Sof(C8)=Sof(H8a)=Sof(H8b)=Sof(H8c)=Sof(C7)=Sof(H7a)=Sof(H7b)=Sof(H7c)=Sof(C6)=
 Sof(H6a)=Sof(H6b)=Sof(H6c)=Sof(C10)=Sof(H10a)=Sof(H10b)=Sof(H10c)=FVAR(1)
6.a :
 C9A(C10A,C11A,C12A,C13A,C14A,C15A,C16A,C17A,C18A)
6.b Secondary CH2 refined with riding coordinates:
 C16(H16a,H16b), C17(H17a,H17b), C13(H13a,H13b), C12(H12a,H12b)
6.c Me refined with riding coordinates:
 C7(H7a,H7b,H7c), C14A(H14d,H14e,H14f), C15A(H15d,H15e,H15f), C16A(H16c,H16d,
 H16e), C17A(H17c,H17d,H17e), C18A(H18d,H18e,H18f)
6.d Idealised Me refined as rotating group:
 C18(H18a,H18b,H18c), C15(H15a,H15b,H15c), C11(H11a,H11b,H11c), C14(H14a,H14b,
 H14c), C9(H9a,H9b,H9c), C8(H8a,H8b,H8c), C6(H6a,H6b,H6c), C10(H10a,H10b,H10c)
;
_olex2_refine_details            
;
Refinement using NoSpherA2, an implementation of
NOn-SPHERical Atom-form-factors in Olex2.
Please cite:
F. Kleemiss et al. Chem. Sci. DOI 10.1039/D0SC05526C - 2021
NoSpherA2 implementation of HAR makes use of
tailor-made aspherical atomic form factors calculated
on-the-fly from a Hirshfeld-partitioned electron density (ED) - not from
spherical-atom form factors.

The ED is calculated from a gaussian basis set single determinant SCF
wavefunction - either Hartree-Fock or DFT using selected funtionals
- for a fragment of the crystal.
This fragment can be embedded in an electrostatic crystal field by employing cluster charges
or modelled using implicit solvation models, depending on the software used.
The following options were used:
   SOFTWARE:       ORCA 5.0
   PARTITIONING:   NoSpherA2
   INT ACCURACY:   Normal
   METHOD:         r2SCAN
   BASIS SET:      def2-TZVP
   CHARGE:         3
   MULTIPLICITY:   1
   DATE:           2025-08-10_21-41-27
;
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_group
Fe1 Fe 0.35431(2) 0.76160(4) 0.59656(6) 0.02022(14) Uani 1.000000 . . . .
K1 K 0.53820(3) 0.64708(6) 0.59172(10) 0.02193(17) Uani 1.000000 . . . .
K2 K 0.48212(3) 0.66779(6) 0.08934(10) 0.02578(18) Uani 1.000000 . . . .
S1 S 0.47346(4) 0.50897(7) 0.37777(11) 0.0218(2) Uani 1.000000 . . . .
P4 P 0.43559(5) 0.78386(12) 0.70475(16) 0.0513(4) Uani 1.000000 . . . .
P2 P 0.38487(5) 0.70804(9) 0.35177(12) 0.0325(3) Uani 1.000000 . . . .
P3 P 0.42381(5) 0.82977(9) 0.46108(17) 0.0502(4) Uani 1.000000 . . . .
P1 P 0.40625(4) 0.57371(7) 0.46652(12) 0.0222(2) Uani 1.000000 . . . .
P5 P 0.40418(4) 0.63937(10) 0.70496(12) 0.0304(3) Uani 1.000000 . . . .
O1 O 0.57156(12) 0.7139(2) 0.2755(4) 0.0282(7) Uani 1.000000 . . . .
O2 O 0.51657(12) 0.8581(2) 0.1083(4) 0.0318(7) Uani 1.000000 . . . .
O3 O 0.64456(11) 0.6201(2) 0.6135(4) 0.0303(7) Uani 1.000000 . . . .
O4 O 0.59511(12) 0.7755(2) 0.7748(4) 0.0316(7) Uani 1.000000 . . . .
C16 C 0.59256(19) 0.8057(3) 0.2396(6) 0.0339(11) Uani 1.000000 . . . .
H16a H 0.62184(19) 0.8253(3) 0.3323(6) 0.0406(13) Uiso 1.000000 R . . .
H16b H 0.61187(19) 0.8036(3) 0.1194(6) 0.0406(13) Uiso 1.000000 R . . .
C17 C 0.55054(18) 0.8801(3) 0.2379(5) 0.0311(10) Uani 1.000000 . . . .
H17a H 0.56725(18) 0.9534(3) 0.2209(5) 0.0373(12) Uiso 1.000000 R . . .
H17b H 0.52930(18) 0.8789(3) 0.3548(5) 0.0373(12) Uiso 1.000000 R . . .
C18 C 0.4811(2) 0.9339(3) 0.0799(6) 0.0394(11) Uani 1.000000 . . . .
H18a H 0.4567(11) 0.9155(14) -0.024(3) 0.0591(17) Uiso 1.000000 GR . . .
H18b H 0.4569(11) 0.944(2) 0.188(2) 0.0591(17) Uiso 1.000000 GR . . .
H18c H 0.5022(2) 1.0010(8) 0.054(5) 0.0591(17) Uiso 1.000000 GR . . .
C15 C 0.6051(2) 0.6376(4) 0.2361(6) 0.0385(11) Uani 1.000000 . . . .
H15a H 0.6415(6) 0.6465(16) 0.302(4) 0.0577(17) Uiso 1.000000 GR . . .
H15b H 0.5873(7) 0.5685(4) 0.270(4) 0.0577(17) Uiso 1.000000 GR . . .
H15c H 0.6127(12) 0.6381(18) 0.1052(9) 0.0577(17) Uiso 1.000000 GR . . .
C13 C 0.66187(18) 0.6570(4) 0.7640(6) 0.0325(10) Uani 1.000000 . . . .
H13a H 0.64285(18) 0.6176(4) 0.8651(6) 0.0390(12) Uiso 1.000000 R . . .
H13b H 0.70421(18) 0.6468(4) 0.7752(6) 0.0390(12) Uiso 1.000000 R . . .
C12 C 0.64888(18) 0.7626(4) 0.7725(6) 0.0362(11) Uani 1.000000 . . . .
H12a H 0.66600(18) 0.7945(4) 0.8838(6) 0.0435(13) Uiso 1.000000 R . . .
H12b H 0.66549(18) 0.8006(4) 0.6659(6) 0.0435(13) Uiso 1.000000 R . . .
C11 C 0.5805(2) 0.8737(3) 0.7616(6) 0.0375(11) Uani 1.000000 . . . .
H11a H 0.5962(13) 0.9041(9) 0.649(2) 0.0562(17) Uiso 1.000000 GR . . .
H11b H 0.5383(2) 0.8791(4) 0.760(5) 0.0562(17) Uiso 1.000000 GR . . .
H11c H 0.5957(13) 0.9142(7) 0.866(3) 0.0562(17) Uiso 1.000000 GR . . .
C14 C 0.66166(18) 0.5253(3) 0.5862(6) 0.0345(10) Uani 1.000000 . . . .
H14a H 0.6490(14) 0.4787(7) 0.686(3) 0.0518(14) Uiso 1.000000 GR . . .
H14b H 0.6454(13) 0.4984(11) 0.472(3) 0.0518(14) Uiso 1.000000 GR . . .
H14c H 0.7039(2) 0.5245(6) 0.579(5) 0.0518(14) Uiso 1.000000 GR . . .
C4 C 0.30552(19) 0.8849(4) 0.6166(7) 0.0252(12) Uani 0.816(7) . . P 1
C3 C 0.2851(3) 0.8152(6) 0.5074(6) 0.0312(15) Uani 0.816(7) . . P 1
C2 C 0.2782(2) 0.7257(4) 0.5968(8) 0.0335(14) Uani 0.816(7) . . P 1
C1 C 0.2939(2) 0.7443(4) 0.7608(7) 0.0253(13) Uani 0.816(7) . . P 1
C5 C 0.31055(19) 0.8413(4) 0.7696(6) 0.0230(12) Uani 0.816(7) . . P 1
C9 C 0.3173(3) 0.9871(4) 0.5767(9) 0.055(2) Uani 0.816(7) . . P 1
H9a H 0.3536(12) 1.0082(13) 0.635(6) 0.082(3) Uiso 0.816(7) GR . P 1
H9b H 0.321(2) 0.9951(9) 0.4449(10) 0.082(3) Uiso 0.816(7) GR . P 1
H9c H 0.2861(11) 1.0337(6) 0.621(6) 0.082(3) Uiso 0.816(7) GR . P 1
C8 C 0.2700(3) 0.8313(9) 0.3374(7) 0.069(3) Uani 0.816(7) . . P 1
H8a H 0.293(2) 0.890(4) 0.286(3) 0.103(5) Uiso 0.816(7) GR . P 1
H8b H 0.276(3) 0.7648(17) 0.268(2) 0.103(5) Uiso 0.816(7) GR . P 1
H8c H 0.2291(8) 0.851(5) 0.3321(10) 0.103(5) Uiso 0.816(7) GR . P 1
C7 C 0.2571(3) 0.6318(6) 0.5328(9) 0.077(4) Uani 0.816(7) . . P 1
H7a H 0.2485(3) 0.6393(6) 0.4031(9) 0.116(6) Uiso 0.816(7) R . P 1
H7b H 0.2857(3) 0.5742(6) 0.5502(9) 0.116(6) Uiso 0.816(7) R . P 1
H7c H 0.2217(3) 0.6132(6) 0.5984(9) 0.116(6) Uiso 0.816(7) R . P 1
C6 C 0.2898(3) 0.6770(6) 0.9033(8) 0.056(2) Uani 0.816(7) . . P 1
H6a H 0.290(2) 0.6019(6) 0.8605(10) 0.084(4) Uiso 0.816(7) GR . P 1
H6b H 0.3227(13) 0.688(3) 0.985(4) 0.084(4) Uiso 0.816(7) GR . P 1
H6c H 0.2539(12) 0.692(3) 0.969(5) 0.084(4) Uiso 0.816(7) GR . P 1
C10 C 0.3288(3) 0.8927(6) 0.9214(7) 0.0449(18) Uani 0.816(7) . . P 1
H10a H 0.3448(19) 0.8396(7) 1.007(3) 0.067(3) Uiso 0.816(7) GR . P 1
H10b H 0.3586(15) 0.946(3) 0.8893(11) 0.067(3) Uiso 0.816(7) GR . P 1
H10c H 0.2962(5) 0.930(3) 0.978(4) 0.067(3) Uiso 0.816(7) GR . P 1
C9A C 0.2912(6) 0.8422(8) 0.51975(14) 0.039(8) Uani 0.184(7) . U P 2
C10A C 0.2769(5) 0.7443(8) 0.4979(4) 0.032(4) Uani 0.184(7) G U P 2
C11A C 0.2814(5) 0.6969(8) 0.6493(4) 0.032(4) Uani 0.184(7) G U P 2
C12A C 0.2985(6) 0.7655(8) 0.7647(4) 0.033(5) Uani 0.184(7) G U P 2
C13A C 0.3046(6) 0.8553(9) 0.6846(4) 0.042(7) Uani 0.184(7) G U P 2
C14A C 0.2921(9) 0.9189(9) 0.3904(3) 0.060(9) Uani 0.184(7) G U P 2
H14d H 0.2798(9) 0.8874(9) 0.2746(3) 0.089(14) Uiso 0.184(7) R . P 2
H14e H 0.2657(9) 0.9777(9) 0.4240(3) 0.089(14) Uiso 0.184(7) R . P 2
H14f H 0.3313(9) 0.9476(9) 0.3783(3) 0.089(14) Uiso 0.184(7) R . P 2
C15A C 0.2599(7) 0.6986(9) 0.3413(8) 0.046(7) Uani 0.184(7) G U P 2
H15d H 0.2602(7) 0.7532(9) 0.2447(8) 0.070(10) Uiso 0.184(7) R . P 2
H15e H 0.2864(7) 0.6396(9) 0.3096(8) 0.070(10) Uiso 0.184(7) R . P 2
H15f H 0.2208(7) 0.6697(9) 0.3553(8) 0.070(10) Uiso 0.184(7) R . P 2
C16A C 0.2701(8) 0.5919(9) 0.6818(7) 0.043(6) Uani 0.184(7) G U P 2
H16c H 0.2771(8) 0.5760(9) 0.8103(7) 0.065(9) Uiso 0.184(7) R . P 2
H16d H 0.2297(8) 0.5766(9) 0.6523(7) 0.065(9) Uiso 0.184(7) R . P 2
H16e H 0.2953(8) 0.5466(9) 0.6066(7) 0.065(9) Uiso 0.184(7) R . P 2
C17A C 0.3085(9) 0.7463(9) 0.9414(7) 0.051(7) Uani 0.184(7) G U P 2
H17c H 0.3214(9) 0.8133(9) 1.0003(7) 0.076(11) Uiso 0.184(7) R . P 2
H17d H 0.2730(9) 0.7209(9) 0.9994(7) 0.076(11) Uiso 0.184(7) R . P 2
H17e H 0.3385(9) 0.6908(9) 0.9535(7) 0.076(11) Uiso 0.184(7) R . P 2
C18A C 0.3222(9) 0.9484(10) 0.7613(8) 0.048(7) Uani 0.184(7) G U P 2
H18d H 0.3297(9) 0.9364(10) 0.8906(8) 0.072(10) Uiso 0.184(7) R . P 2
H18e H 0.3576(9) 0.9732(10) 0.7018(8) 0.072(10) Uiso 0.184(7) R . P 2
H18f H 0.2920(9) 1.0035(10) 0.7474(8) 0.072(10) Uiso 0.184(7) R . P 2


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 P2 2.2915(11) . ?
Fe1 P5 2.3076(12) . ?
Fe1 C4 2.129(5) . ?
Fe1 C3 2.076(6) . ?
Fe1 C2 2.035(5) . ?
Fe1 C1 2.084(6) . ?
Fe1 C5 2.130(5) . ?
Fe1 C9A 2.078(13) . ?
Fe1 C10A 2.179(11) . ?
Fe1 C11A 2.136(12) . ?
Fe1 C12A 2.004(11) . ?
Fe1 C13A 1.967(14) . ?
K1 K2 4.3823(11) 2_665 ?
K1 K2 4.3633(11) 1_556 ?
K1 S1 3.0941(12) . ?
K1 S1 3.2102(12) 2_665 ?
K1 P4 3.3949(15) . ?
K1 P1 3.7158(13) . ?
K1 P5 3.6010(14) . ?
K1 O1 2.899(3) . ?
K1 O3 2.790(3) . ?
K1 O4 2.757(3) . ?
K1 C15 3.410(5) . ?
K1 C13 3.511(5) . ?
K2 S1 3.2439(12) . ?
K2 S1 3.2150(12) 2_664 ?
K2 P4 3.7533(17) 1_554 ?
K2 P2 3.3696(14) . ?
K2 P5 3.7800(13) 1_554 ?
K2 O1 2.854(3) . ?
K2 O2 2.782(3) . ?
K2 C15 3.438(5) . ?
S1 P1 2.0916(14) . ?
P4 P3 2.129(2) . ?
P4 P5 2.156(2) . ?
P2 P3 2.1590(19) . ?
P2 P1 2.1559(15) . ?
P1 P5 2.1661(14) . ?
O1 C16 1.412(5) . ?
O1 C15 1.406(6) . ?
O2 C17 1.418(6) . ?
O2 C18 1.413(5) . ?
O3 C13 1.415(6) . ?
O3 C14 1.401(5) . ?
O4 C12 1.406(5) . ?
O4 C11 1.414(6) . ?
C16 H16a 1.1110 . ?
C16 H16b 1.1110 . ?
C16 C17 1.498(6) . ?
C17 H17a 1.1110 . ?
C17 H17b 1.1110 . ?
C18 H18a 1.0970 . ?
C18 H18b 1.0970 . ?
C18 H18c 1.0970 . ?
C15 H15a 1.0970 . ?
C15 H15b 1.0970 . ?
C15 H15c 1.0970 . ?
C13 H13a 1.1110 . ?
C13 H13b 1.1110 . ?
C13 C12 1.500(7) . ?
C12 H12a 1.1110 . ?
C12 H12b 1.1110 . ?
C11 H11a 1.0970 . ?
C11 H11b 1.0970 . ?
C11 H11c 1.0970 . ?
C14 H14a 1.0970 . ?
C14 H14b 1.0970 . ?
C14 H14c 1.0970 . ?
C4 C3 1.420(10) . ?
C4 C5 1.405(8) . ?
C4 C9 1.481(8) . ?
C3 C2 1.451(10) . ?
C3 C8 1.473(8) . ?
C2 C1 1.436(9) . ?
C2 C7 1.505(8) . ?
C1 C5 1.410(8) . ?
C1 C6 1.502(8) . ?
C5 C10 1.515(7) . ?
C9 H9a 1.0970 . ?
C9 H9b 1.0970 . ?
C9 H9c 1.0970 . ?
C8 H8a 1.0970 . ?
C8 H8b 1.0970 . ?
C8 H8c 1.0970 . ?
C7 H7a 1.0970 . ?
C7 H7b 1.0970 . ?
C7 H7c 1.0970 . ?
C6 H6a 1.0970 . ?
C6 H6b 1.0970 . ?
C6 H6c 1.0970 . ?
C10 H10a 1.0970 . ?
C10 H10b 1.0970 . ?
C10 H10c 1.0970 . ?
C9A C10A 1.4150(19) . ?
C9A C13A 1.4143(19) . ?
C9A C14A 1.504(2) . ?
C10A C11A 1.4143(19) . ?
C10A C15A 1.504(2) . ?
C11A C12A 1.4146(19) . ?
C11A C16A 1.504(2) . ?
C12A C13A 1.4147(19) . ?
C12A C17A 1.504(2) . ?
C13A C18A 1.504(2) . ?
C14A H14d 1.0970 . ?
C14A H14e 1.0970 . ?
C14A H14f 1.0970 . ?
C15A H15d 1.0970 . ?
C15A H15e 1.0970 . ?
C15A H15f 1.0970 . ?
C16A H16c 1.0970 . ?
C16A H16d 1.0970 . ?
C16A H16e 1.0970 . ?
C17A H17c 1.0970 . ?
C17A H17d 1.0970 . ?
C17A H17e 1.0970 . ?
C18A H18d 1.0970 . ?
C18A H18e 1.0970 . ?
C18A H18f 1.0970 . ?

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
P5 Fe1 P2 84.89(4) . . ?
C4 Fe1 P2 122.17(15) . . ?
C4 Fe1 P5 152.75(15) . . ?
C3 Fe1 P2 95.87(15) . . ?
C3 Fe1 P5 152.0(2) . . ?
C3 Fe1 C4 39.5(3) . . ?
C2 Fe1 P2 104.93(18) . . ?
C2 Fe1 P5 111.42(19) . . ?
C2 Fe1 C4 67.6(2) . . ?
C2 Fe1 C3 41.3(3) . . ?
C1 Fe1 P2 142.68(18) . . ?
C1 Fe1 P5 94.90(15) . . ?
C1 Fe1 C4 66.1(2) . . ?
C1 Fe1 C3 67.8(2) . . ?
C1 Fe1 C2 40.8(2) . . ?
C5 Fe1 P2 160.30(15) . . ?
C5 Fe1 P5 114.68(14) . . ?
C5 Fe1 C4 38.5(2) . . ?
C5 Fe1 C3 65.9(2) . . ?
C5 Fe1 C2 67.0(2) . . ?
C5 Fe1 C1 39.1(2) . . ?
C9A Fe1 P2 100.19(12) . . ?
C9A Fe1 P5 162.1(3) . . ?
C9A Fe1 C4 29.1(3) . . ?
C9A Fe1 C3 11.5(4) . . ?
C9A Fe1 C2 50.7(4) . . ?
C9A Fe1 C1 70.6(3) . . ?
C9A Fe1 C5 60.50(18) . . ?
C10A Fe1 P2 87.39(19) . . ?
C10A Fe1 P5 125.5(3) . . ?
C10A Fe1 C4 64.5(3) . . ?
C10A Fe1 C3 27.2(4) . . ?
C10A Fe1 C2 23.1(3) . . ?
C10A Fe1 C1 62.5(2) . . ?
C10A Fe1 C5 79.4(3) . . ?
C10A Fe1 C9A 38.7(2) . . ?
C11A Fe1 P2 110.51(18) . . ?
C11A Fe1 P5 96.4(3) . . ?
C11A Fe1 C4 78.1(3) . . ?
C11A Fe1 C3 57.1(3) . . ?
C11A Fe1 C2 16.1(3) . . ?
C11A Fe1 C1 32.3(2) . . ?
C11A Fe1 C5 66.9(3) . . ?
C11A Fe1 C9A 65.8(3) . . ?
C11A Fe1 C10A 38.2(2) . . ?
C12A Fe1 P2 150.2(3) . . ?
C12A Fe1 P5 99.0(3) . . ?
C12A Fe1 C4 59.7(3) . . ?
C12A Fe1 C3 67.1(3) . . ?
C12A Fe1 C2 46.0(3) . . ?
C12A Fe1 C1 8.6(4) . . ?
C12A Fe1 C5 30.5(4) . . ?
C12A Fe1 C9A 68.2(4) . . ?
C12A Fe1 C10A 66.2(3) . . ?
C12A Fe1 C11A 39.8(2) . . ?
C13A Fe1 P2 139.88(17) . . ?
C13A Fe1 P5 134.96(17) . . ?
C13A Fe1 C4 19.0(2) . . ?
C13A Fe1 C3 47.8(3) . . ?
C13A Fe1 C2 61.6(4) . . ?
C13A Fe1 C1 48.9(3) . . ?
C13A Fe1 C5 20.4(2) . . ?
C13A Fe1 C9A 40.8(3) . . ?
C13A Fe1 C10A 66.8(3) . . ?
C13A Fe1 C11A 67.7(3) . . ?
C13A Fe1 C12A 41.7(2) . . ?
S1 K1 K2 113.31(3) . 1_556 ?
S1 K1 K2 47.27(2) 2_665 1_556 ?
S1 K1 K2 47.56(2) 2_665 2_665 ?
S1 K1 K2 47.15(2) . 2_665 ?
P4 K1 K2 56.21(3) . 1_556 ?
P4 K1 K2 117.36(4) . 2_665 ?
P4 K1 S1 94.27(3) . . ?
P4 K1 S1 95.64(4) . 2_665 ?
P1 K1 K2 88.40(2) . 1_556 ?
P1 K1 K2 67.49(2) . 2_665 ?
P1 K1 S1 34.25(2) . . ?
P1 K1 S1 86.22(3) . 2_665 ?
P1 K1 P4 60.40(3) . . ?
P5 K1 K2 55.68(2) . 1_556 ?
P5 K1 K2 81.70(3) . 2_665 ?
P5 K1 S1 66.78(3) . . ?
P5 K1 S1 72.46(3) . 2_665 ?
P5 K1 P4 35.75(3) . . ?
P5 K1 P1 34.39(2) . . ?
O1 K1 K2 157.63(7) . 1_556 ?
O1 K1 K2 110.38(7) . 2_665 ?
O1 K1 S1 81.11(7) . . ?
O1 K1 S1 154.59(7) . 2_665 ?
O1 K1 P4 107.68(7) . . ?
O1 K1 P1 96.43(7) . . ?
O1 K1 P5 122.06(7) . . ?
O3 K1 K2 106.13(7) . 1_556 ?
O3 K1 K2 89.22(7) . 2_665 ?
O3 K1 S1 119.40(7) . . ?
O3 K1 S1 87.48(7) . 2_665 ?
O3 K1 P4 146.32(7) . . ?
O3 K1 P1 153.16(7) . . ?
O3 K1 P5 159.06(7) . . ?
O3 K1 O1 78.78(9) . . ?
O4 K1 K2 67.75(7) . 1_556 ?
O4 K1 K2 134.86(7) . 2_665 ?
O4 K1 S1 177.95(8) . . ?
O4 K1 S1 94.60(7) . 2_665 ?
O4 K1 P4 84.91(7) . . ?
O4 K1 P1 145.15(7) . . ?
O4 K1 P5 113.19(7) . . ?
O4 K1 O1 97.34(9) . . ?
O4 K1 O3 61.41(9) . . ?
C15 K1 K2 168.80(9) . 1_556 ?
C15 K1 K2 91.10(9) . 2_665 ?
C15 K1 S1 76.24(10) . . ?
C15 K1 S1 130.84(9) . 2_665 ?
C15 K1 P4 131.04(9) . . ?
C15 K1 P1 102.68(10) . . ?
C15 K1 P5 135.50(9) . . ?
C15 K1 O1 24.04(10) . . ?
C15 K1 O3 63.06(11) . . ?
C15 K1 O4 102.89(12) . . ?
C13 K1 K2 85.50(8) . 1_556 ?
C13 K1 K2 98.65(8) . 2_665 ?
C13 K1 S1 138.64(9) . . ?
C13 K1 S1 79.34(8) . 2_665 ?
C13 K1 P4 125.70(9) . . ?
C13 K1 P1 164.71(9) . . ?
C13 K1 P5 141.10(8) . . ?
C13 K1 O1 94.53(10) . . ?
C13 K1 O3 22.42(10) . . ?
C13 K1 O4 42.64(10) . . ?
C13 K1 C15 83.36(12) . . ?
S1 K2 K1 47.18(2) 2_664 1_554 ?
S1 K2 K1 131.94(3) . 1_554 ?
S1 K2 K1 46.91(2) . 2_664 ?
S1 K2 K1 44.88(2) 2_664 2_664 ?
P4 K2 K1 48.74(2) 1_554 1_554 ?
P4 K2 K1 112.91(3) 1_554 2_664 ?
P4 K2 S1 88.93(3) 1_554 2_664 ?
P4 K2 S1 152.42(4) 1_554 . ?
P2 K2 K1 149.82(3) . 1_554 ?
P2 K2 K1 94.07(3) . 2_664 ?
P2 K2 S1 137.92(4) . 2_664 ?
P2 K2 S1 65.73(3) . . ?
P2 K2 P4 103.38(3) . 1_554 ?
P5 K2 K1 51.89(2) 1_554 1_554 ?
P5 K2 K1 80.58(3) 1_554 2_664 ?
P5 K2 S1 69.98(3) 1_554 2_664 ?
P5 K2 S1 120.50(4) 1_554 . ?
P5 K2 P4 33.26(3) 1_554 1_554 ?
P5 K2 P2 98.94(3) 1_554 . ?
O1 K2 K1 104.44(7) . 1_554 ?
O1 K2 K1 108.49(7) . 2_664 ?
O1 K2 S1 99.80(7) . 2_664 ?
O1 K2 S1 79.22(7) . . ?
O1 K2 P4 128.35(7) . 1_554 ?
O1 K2 P2 103.07(7) . . ?
O1 K2 P5 155.36(7) . 1_554 ?
O2 K2 K1 90.44(7) . 1_554 ?
O2 K2 K1 167.64(7) . 2_664 ?
O2 K2 S1 129.31(7) . 2_664 ?
O2 K2 S1 128.35(7) . . ?
O2 K2 P4 75.33(7) . 1_554 ?
O2 K2 P2 92.77(7) . . ?
O2 K2 P5 108.49(7) . 1_554 ?
O2 K2 O1 59.83(9) . . ?
C15 K2 K1 90.78(8) . 1_554 ?
C15 K2 K1 89.40(9) . 2_664 ?
C15 K2 S1 76.48(8) . 2_664 ?
C15 K2 S1 73.97(9) . . ?
C15 K2 P4 130.37(9) . 1_554 ?
C15 K2 P2 119.25(8) . . ?
C15 K2 P5 141.16(8) . 1_554 ?
C15 K2 O1 23.56(10) . . ?
C15 K2 O2 78.28(11) . . ?
K2 S1 K1 87.97(3) 2_665 . ?
K2 S1 K1 85.54(3) 2_665 2_664 ?
K2 S1 K1 87.90(3) . . ?
K2 S1 K1 85.53(3) . 2_664 ?
P1 S1 K1 89.37(4) . . ?
P1 S1 K1 117.76(5) . 2_664 ?
P1 S1 K2 115.70(5) . 2_665 ?
P1 S1 K2 91.43(4) . . ?
K2 P4 K1 75.05(3) 1_556 . ?
P3 P4 K1 91.10(5) . . ?
P3 P4 K2 166.14(6) . 1_556 ?
P5 P4 K1 77.35(5) . . ?
P5 P4 K2 74.05(5) . 1_556 ?
P5 P4 P3 102.85(7) . . ?
K2 P2 Fe1 151.41(6) . . ?
P3 P2 Fe1 62.77(5) . . ?
P3 P2 K2 92.67(5) . . ?
P1 P2 Fe1 88.87(5) . . ?
P1 P2 K2 86.98(5) . . ?
P1 P2 P3 111.53(7) . . ?
P2 P3 P4 103.24(7) . . ?
S1 P1 K1 56.37(4) . . ?
P2 P1 K1 97.13(5) . . ?
P2 P1 S1 115.40(6) . . ?
P5 P1 K1 69.90(4) . . ?
P5 P1 S1 121.16(6) . . ?
P5 P1 P2 91.81(6) . . ?
K1 P5 Fe1 114.78(5) . . ?
K2 P5 Fe1 123.27(5) 1_556 . ?
K2 P5 K1 72.43(3) 1_556 . ?
P4 P5 Fe1 62.21(5) . . ?
P4 P5 K1 66.90(5) . . ?
P4 P5 K2 72.69(5) . 1_556 ?
P1 P5 Fe1 88.21(5) . . ?
P1 P5 K1 75.70(4) . . ?
P1 P5 K2 142.32(5) . 1_556 ?
P1 P5 P4 112.19(7) . . ?
K2 O1 K1 99.79(10) . . ?
C16 O1 K1 126.2(3) . . ?
C16 O1 K2 113.7(3) . . ?
C15 O1 K1 98.8(2) . . ?
C15 O1 K2 102.2(3) . . ?
C15 O1 C16 112.8(4) . . ?
C17 O2 K2 116.4(2) . . ?
C18 O2 K2 118.8(3) . . ?
C18 O2 C17 111.7(3) . . ?
C13 O3 K1 108.8(2) . . ?
C14 O3 K1 115.3(3) . . ?
C14 O3 C13 112.2(4) . . ?
C12 O4 K1 116.3(3) . . ?
C11 O4 K1 115.6(3) . . ?
C11 O4 C12 112.7(4) . . ?
H16a C16 O1 109.7(2) . . ?
H16b C16 O1 109.7(2) . . ?
H16b C16 H16a 108.2 . . ?
C17 C16 O1 109.7(4) . . ?
C17 C16 H16a 109.7(3) . . ?
C17 C16 H16b 109.7(3) . . ?
C16 C17 O2 108.2(4) . . ?
H17a C17 O2 110.1(2) . . ?
H17a C17 C16 110.1(3) . . ?
H17b C17 O2 110.1(2) . . ?
H17b C17 C16 110.1(3) . . ?
H17b C17 H17a 108.4 . . ?
H18a C18 O2 109.5 . . ?
H18b C18 O2 109.5 . . ?
H18b C18 H18a 109.5 . . ?
H18c C18 O2 109.5 . . ?
H18c C18 H18a 109.5 . . ?
H18c C18 H18b 109.5 . . ?
K2 C15 K1 80.0 . . ?
O1 C15 K1 57.1 . . ?
O1 C15 K2 54.2 . . ?
H15a C15 K1 90.4 . . ?
H15a C15 K2 163.7 . . ?
H15a C15 O1 109.5 . . ?
H15b C15 K1 66.4 . . ?
H15b C15 K2 78.8 . . ?
H15b C15 O1 109.5 . . ?
H15b C15 H15a 109.5 . . ?
H15c C15 K1 159.6 . . ?
H15c C15 K2 79.6 . . ?
H15c C15 O1 109.5 . . ?
H15c C15 H15a 109.5 . . ?
H15c C15 H15b 109.5 . . ?
O3 C13 K1 48.79(19) . . ?
H13a C13 K1 83.05(8) . . ?
H13a C13 O3 109.9(2) . . ?
H13b C13 K1 158.74(8) . . ?
H13b C13 O3 109.9(2) . . ?
H13b C13 H13a 108.3 . . ?
C12 C13 K1 81.5(3) . . ?
C12 C13 O3 108.7(4) . . ?
C12 C13 H13a 109.9(3) . . ?
C12 C13 H13b 109.9(3) . . ?
C13 C12 O4 110.3(4) . . ?
H12a C12 O4 109.6(2) . . ?
H12a C12 C13 109.6(3) . . ?
H12b C12 O4 109.6(3) . . ?
H12b C12 C13 109.6(3) . . ?
H12b C12 H12a 108.1 . . ?
H11a C11 O4 109.5 . . ?
H11b C11 O4 109.5 . . ?
H11b C11 H11a 109.5 . . ?
H11c C11 O4 109.5 . . ?
H11c C11 H11a 109.5 . . ?
H11c C11 H11b 109.5 . . ?
H14a C14 O3 109.5 . . ?
H14b C14 O3 109.5 . . ?
H14b C14 H14a 109.5 . . ?
H14c C14 O3 109.5 . . ?
H14c C14 H14a 109.5 . . ?
H14c C14 H14b 109.5 . . ?
C3 C4 Fe1 68.2(3) . . ?
C5 C4 Fe1 70.8(3) . . ?
C5 C4 C3 108.2(5) . . ?
C9 C4 Fe1 128.5(4) . . ?
C9 C4 C3 125.6(6) . . ?
C9 C4 C5 126.1(5) . . ?
C4 C3 Fe1 72.3(3) . . ?
C2 C3 Fe1 67.8(3) . . ?
C2 C3 C4 107.6(5) . . ?
C8 C3 Fe1 128.4(4) . . ?
C8 C3 C4 126.9(8) . . ?
C8 C3 C2 125.4(8) . . ?
C3 C2 Fe1 70.9(3) . . ?
C1 C2 Fe1 71.5(3) . . ?
C1 C2 C3 107.0(5) . . ?
C7 C2 Fe1 124.2(4) . . ?
C7 C2 C3 127.1(7) . . ?
C7 C2 C1 126.0(7) . . ?
C2 C1 Fe1 67.7(3) . . ?
C5 C1 Fe1 72.2(3) . . ?
C5 C1 C2 107.7(5) . . ?
C6 C1 Fe1 129.3(4) . . ?
C6 C1 C2 127.4(6) . . ?
C6 C1 C5 124.7(6) . . ?
C4 C5 Fe1 70.7(3) . . ?
C1 C5 Fe1 68.7(3) . . ?
C1 C5 C4 109.5(5) . . ?
C10 C5 Fe1 129.0(4) . . ?
C10 C5 C4 124.8(5) . . ?
C10 C5 C1 125.7(5) . . ?
H9a C9 C4 109.5 . . ?
H9b C9 C4 109.5 . . ?
H9b C9 H9a 109.5 . . ?
H9c C9 C4 109.5 . . ?
H9c C9 H9a 109.5 . . ?
H9c C9 H9b 109.5 . . ?
H8a C8 C3 109.5 . . ?
H8b C8 C3 109.5 . . ?
H8b C8 H8a 109.5 . . ?
H8c C8 C3 109.5 . . ?
H8c C8 H8a 109.5 . . ?
H8c C8 H8b 109.5 . . ?
H7a C7 C2 109.5 . . ?
H7b C7 C2 109.5 . . ?
H7b C7 H7a 109.5 . . ?
H7c C7 C2 109.5 . . ?
H7c C7 H7a 109.5 . . ?
H7c C7 H7b 109.5 . . ?
H6a C6 C1 109.5 . . ?
H6b C6 C1 109.5 . . ?
H6b C6 H6a 109.5 . . ?
H6c C6 C1 109.5 . . ?
H6c C6 H6a 109.5 . . ?
H6c C6 H6b 109.5 . . ?
H10a C10 C5 109.5 . . ?
H10b C10 C5 109.5 . . ?
H10b C10 H10a 109.5 . . ?
H10c C10 C5 109.5 . . ?
H10c C10 H10a 109.5 . . ?
H10c C10 H10b 109.5 . . ?
C10A C9A Fe1 74.5 . . ?
C13A C9A Fe1 65.4 . . ?
C13A C9A C10A 108.0 . . ?
C14A C9A Fe1 125.6 . . ?
C14A C9A C10A 126.0 . . ?
C14A C9A C13A 126.0 . . ?
C9A C10A Fe1 66.8(4) . . ?
C11A C10A Fe1 69.2(4) . . ?
C11A C10A C9A 108.0 . . ?
C15A C10A Fe1 129.6(3) . . ?
C15A C10A C9A 126.0 . . ?
C15A C10A C11A 126.0 . . ?
C10A C11A Fe1 72.5(4) . . ?
C12A C11A Fe1 65.1(4) . . ?
C12A C11A C10A 108.0 . . ?
C16A C11A Fe1 127.8(4) . . ?
C16A C11A C10A 126.0 . . ?
C16A C11A C12A 126.0 . . ?
C11A C12A Fe1 75.1(4) . . ?
C13A C12A Fe1 67.7(5) . . ?
C13A C12A C11A 108.0 . . ?
C17A C12A Fe1 122.7(3) . . ?
C17A C12A C11A 126.0 . . ?
C17A C12A C13A 126.0 . . ?
C9A C13A Fe1 73.8(4) . . ?
C12A C13A Fe1 70.6(4) . . ?
C12A C13A C9A 108.0 . . ?
C18A C13A Fe1 121.3(4) . . ?
C18A C13A C9A 126.006181635(14) . . ?
C18A C13A C12A 126.0 . . ?
H14d C14A C9A 109.5 . . ?
H14e C14A C9A 109.5 . . ?
H14e C14A H14d 109.5 . . ?
H14f C14A C9A 109.5 . . ?
H14f C14A H14d 109.5 . . ?
H14f C14A H14e 109.5 . . ?
H15d C15A C10A 109.5 . . ?
H15e C15A C10A 109.5 . . ?
H15e C15A H15d 109.5 . . ?
H15f C15A C10A 109.5 . . ?
H15f C15A H15d 109.5 . . ?
H15f C15A H15e 109.5 . . ?
H16c C16A C11A 109.5 . . ?
H16d C16A C11A 109.5 . . ?
H16d C16A H16c 109.5 . . ?
H16e C16A C11A 109.5 . . ?
H16e C16A H16c 109.5 . . ?
H16e C16A H16d 109.5 . . ?
H17c C17A C12A 109.5 . . ?
H17d C17A C12A 109.5 . . ?
H17d C17A H17c 109.5 . . ?
H17e C17A C12A 109.5 . . ?
H17e C17A H17c 109.5 . . ?
H17e C17A H17d 109.5 . . ?
H18d C18A C13A 109.5 . . ?
H18e C18A C13A 109.5 . . ?
H18e C18A H18d 109.5 . . ?
H18f C18A C13A 109.5 . . ?
H18f C18A H18d 109.5 . . ?
H18f C18A H18e 109.5 . . ?

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
Fe1 C4 C3 C2 58.9(3) . . . . ?
Fe1 C4 C3 C8 -125.2(4) . . . . ?
Fe1 C4 C5 C1 -57.9(3) . . . . ?
Fe1 C4 C5 C10 124.6(3) . . . . ?
Fe1 C3 C4 C5 -59.7(3) . . . . ?
Fe1 C3 C4 C9 122.6(3) . . . . ?
Fe1 C3 C2 C1 62.8(3) . . . . ?
Fe1 C3 C2 C7 -119.0(4) . . . . ?
Fe1 C2 C3 C4 -61.7(3) . . . . ?
Fe1 C2 C3 C8 122.2(4) . . . . ?
Fe1 C2 C1 C5 61.5(3) . . . . ?
Fe1 C2 C1 C6 -123.3(4) . . . . ?
Fe1 C1 C2 C3 -62.4(3) . . . . ?
Fe1 C1 C2 C7 119.3(4) . . . . ?
Fe1 C1 C5 C4 59.1(3) . . . . ?
Fe1 C1 C5 C10 -123.5(3) . . . . ?
Fe1 C5 C4 C3 58.1(3) . . . . ?
Fe1 C5 C4 C9 -124.2(3) . . . . ?
Fe1 C5 C1 C2 -58.7(3) . . . . ?
Fe1 C5 C1 C6 125.9(3) . . . . ?
Fe1 C9A C10A C11A 57.0(6) . . . . ?
Fe1 C9A C10A C15A -123.0(7) . . . . ?
Fe1 C9A C13A C12A -62.7(7) . . . . ?
Fe1 C9A C13A C18A 117.2(9) . . . . ?
Fe1 C10A C9A C13A -57.0(6) . . . . ?
Fe1 C10A C9A C14A 123.0(8) . . . . ?
Fe1 C10A C11A C12A 55.5(6) . . . . ?
Fe1 C10A C11A C16A -124.4(8) . . . . ?
Fe1 C11A C10A C9A -55.5(6) . . . . ?
Fe1 C11A C10A C15A 124.5(8) . . . . ?
Fe1 C11A C12A C13A 60.1(6) . . . . ?
Fe1 C11A C12A C17A -119.9(9) . . . . ?
Fe1 C12A C11A C10A -60.0(7) . . . . ?
Fe1 C12A C11A C16A 119.9(8) . . . . ?
Fe1 C12A C13A C9A 64.8(6) . . . . ?
Fe1 C12A C13A C18A -115.1(9) . . . . ?
Fe1 C13A C9A C10A 62.7(7) . . . . ?
Fe1 C13A C9A C14A -117.3(9) . . . . ?
Fe1 C13A C12A C11A -64.9(7) . . . . ?
Fe1 C13A C12A C17A 115.1(8) . . . . ?
K1 O1 C16 C17 -75.6(3) . . . . ?
K1 O1 C15 K2 102.1(3) . . . . ?
K1 O3 C13 C12 -59.7(3) . . . . ?
K1 O4 C12 C13 -35.5(3) . . . . ?
K1 C15 O1 K2 -102.10(11) . . . . ?
K1 C15 O1 C16 135.5(3) . . . . ?
K1 C13 O3 C14 -128.8(3) . . . . ?
K1 C13 C12 O4 24.4(3) . . . . ?
K2 O1 C16 C17 47.8(3) . . . . ?
K2 O2 C17 C16 49.5(3) . . . . ?
K2 C15 O1 C16 -122.4(3) . . . . ?
O1 C16 C17 O2 -64.9(4) . . . . ?
O3 C13 C12 O4 65.5(4) . . . . ?
C16 C17 O2 C18 -169.5(4) . . . . ?
C17 C16 O1 C15 163.6(4) . . . . ?
C13 C12 O4 C11 -172.3(4) . . . . ?
C12 C13 O3 C14 171.5(4) . . . . ?
C4 C3 C2 C1 1.0(5) . . . . ?
C4 C3 C2 C7 179.3(5) . . . . ?
C4 C5 C1 C2 0.4(5) . . . . ?
C4 C5 C1 C6 -175.0(4) . . . . ?
C3 C4 C5 C1 0.3(5) . . . . ?
C3 C4 C5 C10 -177.2(4) . . . . ?
C3 C2 C1 C5 -0.9(5) . . . . ?
C3 C2 C1 C6 174.4(5) . . . . ?
C2 C3 C4 C5 -0.8(5) . . . . ?
C2 C3 C4 C9 -178.5(4) . . . . ?
C2 C1 C5 C10 177.9(4) . . . . ?
C1 C2 C3 C8 -175.0(5) . . . . ?
C1 C5 C4 C9 177.9(4) . . . . ?
C5 C4 C3 C8 175.1(5) . . . . ?
C5 C1 C2 C7 -179.2(4) . . . . ?
C9 C4 C3 C8 -2.6(7) . . . . ?
C9 C4 C5 C10 0.4(7) . . . . ?
C8 C3 C2 C7 3.3(8) . . . . ?
C7 C2 C1 C6 -3.9(7) . . . . ?
C6 C1 C5 C10 2.5(7) . . . . ?
C9A C10A C11A C12A -0.0(8) . . . . ?
C9A C10A C11A C16A -179.9(10) . . . . ?
C9A C13A C12A C11A -0.1(8) . . . . ?
C9A C13A C12A C17A 180.0(10) . . . . ?
C10A C9A C13A C12A 0.1(9) . . . . ?
C10A C9A C13A C18A 179.9(10) . . . . ?
C10A C11A C12A C13A 0.1(9) . . . . ?
C10A C11A C12A C17A -180.0(10) . . . . ?
C11A C10A C9A C13A -0.0(9) . . . . ?
C11A C10A C9A C14A -180.0(10) . . . . ?
C11A C12A C13A C18A -179.9(10) . . . . ?
C12A C11A C10A C15A 180.0(10) . . . . ?
C12A C13A C9A C14A -180.0(10) . . . . ?
C13A C9A C10A C15A 180.0(10) . . . . ?
C13A C12A C11A C16A 180.0(10) . . . . ?
C14A C9A C10A C15A 0.0(10) . . . . ?
C14A C9A C13A C18A -0.1(10) . . . . ?
C15A C10A C11A C16A 0.1(10) . . . . ?
C16A C11A C12A C17A -0.1(10) . . . . ?
C17A C12A C13A C18A 0.1(10) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
loop_
_restr_RIGU_atom_site_label_1
_restr_RIGU_atom_site_label_2
_restr_RIGU_target_weight_param
_restr_RIGU_U13_diff
_restr_RIGU_U23_diff
_restr_RIGU_U33_diff
C9A C10A 0.002000 0.000136 -0.000186 0.000244
C9A C11A 0.002000 0.000341 -0.000356 -0.000166
C9A C12A 0.002000 0.000572 0.000073 0.000105
C9A C13A 0.002000 -0.000658 -0.000017 -0.000162
C9A C14A 0.002000 -0.000770 -0.000609 -0.000222
C9A C15A 0.002000 -0.005496 -0.002667 -0.002495
C9A C18A 0.002000 -0.002498 0.003069 -0.001145
C10A C11A 0.002000 -0.000223 -0.000251 -0.000398
C10A C12A 0.002000 -0.000157 -0.000321 -0.000034
C10A C13A 0.002000 -0.001099 -0.000096 0.000248
C10A C14A 0.002000 -0.001414 0.001907 -0.000705
C10A C15A 0.002000 -0.000426 -0.000188 -0.000140
C10A C16A 0.002000 -0.000396 -0.002396 -0.000852
C11A C12A 0.002000 -0.000144 -0.000223 0.000082
C11A C13A 0.002000 -0.000571 -0.000021 0.000741
C11A C15A 0.002000 0.004664 0.002343 -0.001724
C11A C16A 0.002000 0.000309 0.000627 0.000063
C11A C17A 0.002000 0.002174 -0.001735 -0.000425
C12A C13A 0.002000 0.000264 -0.000472 0.000212
C12A C16A 0.002000 0.001639 0.002290 -0.001767
C12A C17A 0.002000 -0.000369 -0.000154 0.000404
C12A C18A 0.002000 -0.000795 -0.002965 0.000055
C13A C14A 0.002000 -0.000577 -0.002450 -0.001691
C13A C17A 0.002000 -0.001967 0.002149 -0.000632
C13A C18A 0.002000 -0.000795 0.000327 0.000445

loop_
_restr_U_similar_atom_site_label_1
_restr_U_similar_atom_site_label_2
_restr_U_similar_weight_param
C10A C11A 0.0100
C11A C12A 0.0100

loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.928(6)
2 0.072(6)

####################################################################### 
# 
# 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_mb12
_database_code_depnum_ccdc_archive 'CCDC 2479902'
loop_
_audit_author_name
_audit_author_address
'Manfred Scheer'
;University of Regensburg
Germany
;
_audit_update_record             
;
2025-08-12 deposited with the CCDC.	2025-11-12 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT230_mb12                
;
PROBLEM: Hirshfeld Test Diff for    P11      --O1       .        9.0 s.u.  
RESPONSE: This might point to some disorder that we were unable to
solve due to rather limited data quality.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C72 H140 Fe4 K8 O20 P20, 2(C7 H8)'
_chemical_formula_sum            'C86 H156 Fe4 K8 O20 P20'
_chemical_formula_weight         2665.70

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

_cell_length_a                   36.040(3)
_cell_length_b                   12.3893(6)
_cell_length_c                   34.165(2)
_cell_angle_alpha                90
_cell_angle_beta                 118.971(9)
_cell_angle_gamma                90
_cell_volume                     13346.1(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    4204
_cell_measurement_theta_min      3.8050
_cell_measurement_theta_max      71.3410

_exptl_crystal_description       needle
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_F_000             5552
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.246
_exptl_crystal_size_mid          0.037
_exptl_crystal_size_min          0.013
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 0 0.1371
0 0 -1 0.0187
0 0 1 0.0059
-1 0 1 0.0088
1 0 -1 0.0038
0 1 0 0.1091
_exptl_absorpt_coefficient_mu    8.353
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.389
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.43a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_detector_area_resol_mean 10.3546
_diffrn_reflns_number            20971
_diffrn_reflns_av_unetI/netI     0.0992
_diffrn_reflns_av_R_equivalents  0.0595
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_theta_min         3.833
_diffrn_reflns_theta_max         73.141
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_point_group_measured_fraction_full 0.985
_reflns_number_total             12713
_reflns_number_gt                6798
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_cell_refinement       'CrysAlisPro 1.171.42.43a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.43a (Rigaku OD, 2022)'
_computing_structure_solution    SHELXS
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  'IUCr PublCIF online service'

_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)+(0.1097P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_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         12713
_refine_ls_number_parameters     670
_refine_ls_number_restraints     64
_refine_ls_R_factor_all          0.1112
_refine_ls_R_factor_gt           0.0670
_refine_ls_wR_factor_ref         0.1859
_refine_ls_wR_factor_gt          0.1708
_refine_ls_goodness_of_fit_ref   0.865
_refine_ls_restrained_S_all      0.866
_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 0.58660(3) 0.93365(7) 0.43624(3) 0.0345(2) Uani 1 1 d . . . . .
Fe2 Fe 0.34600(3) 0.53491(8) 0.25627(3) 0.0397(2) Uani 1 1 d . . . . .
K1 K 0.61296(4) 0.55046(10) 0.38887(4) 0.0392(3) Uani 1 1 d . . . . .
K2 K 0.41394(4) 0.91163(11) 0.31821(4) 0.0409(3) Uani 1 1 d . . . . .
K3 K 0.43604(4) 0.84368(11) 0.21155(4) 0.0422(3) Uani 1 1 d . . . . .
K4 K 0.49261(4) 0.62083(10) 0.30177(4) 0.0379(3) Uani 1 1 d . . . . .
P11 P 0.50937(6) 0.87908(14) 0.34459(7) 0.0517(4) Uani 1 1 d . . . . .
P12 P 0.55630(6) 0.77992(12) 0.39591(5) 0.0427(4) Uani 1 1 d . . . . .
P13 P 0.61970(5) 0.82115(14) 0.40848(5) 0.0437(4) Uani 1 1 d . . . . .
P14 P 0.61413(6) 0.98699(14) 0.39028(5) 0.0443(4) Uani 1 1 d . . . . .
P15 P 0.54798(6) 1.02095(13) 0.36865(5) 0.0433(4) Uani 1 1 d . . . . .
P21 P 0.39709(6) 0.58807(15) 0.20697(6) 0.0520(4) Uani 1 1 d . . . . .
P22 P 0.37199(6) 0.68818(14) 0.24087(7) 0.0543(5) Uani 1 1 d . . . . .
P23 P 0.39879(6) 0.64065(17) 0.31052(6) 0.0552(5) Uani 1 1 d . . . . .
P24 P 0.41330(6) 0.47647(18) 0.31049(6) 0.0578(5) Uani 1 1 d . . . . .
P25 P 0.39414(6) 0.44601(14) 0.24115(7) 0.0505(4) Uani 1 1 d . . . . .
O1 O 0.49272(16) 0.8443(4) 0.29894(18) 0.0667(14) Uani 1 1 d . . . . .
O2 O 0.43949(15) 0.6188(4) 0.21127(14) 0.0531(12) Uani 1 1 d . . . . .
O11 O 0.69276(16) 0.5411(4) 0.46191(16) 0.0580(13) Uani 1 1 d . . . . .
O12 O 0.66405(15) 0.3701(4) 0.40092(15) 0.0519(11) Uani 1 1 d . . . . .
O13 O 0.58830(17) 0.4319(4) 0.44170(14) 0.0571(13) Uani 1 1 d . . . . .
O14 O 0.53811(13) 0.4274(3) 0.34779(14) 0.0429(10) Uani 1 1 d . . . . .
O21 O 0.42765(15) 1.0908(4) 0.37207(15) 0.0528(12) Uani 1 1 d . . . . .
O22 O 0.38242(16) 0.9157(4) 0.37764(15) 0.0557(12) Uani 1 1 d . . . . .
O23 O 0.34195(14) 1.0206(4) 0.26127(14) 0.0467(11) Uani 1 1 d . . . . .
O24 O 0.41216(13) 1.0311(3) 0.24517(13) 0.0412(10) Uani 1 1 d . . . . .
C11 C 0.5608(2) 0.9338(5) 0.47860(19) 0.0407(14) Uani 1 1 d . . . . .
C12 C 0.5999(2) 0.8735(5) 0.4982(2) 0.0458(16) Uani 1 1 d . . . . .
C13 C 0.6334(2) 0.9446(6) 0.50350(19) 0.0483(16) Uani 1 1 d . . . . .
C14 C 0.6151(2) 1.0489(5) 0.48833(19) 0.0456(16) Uani 1 1 d . . . . .
C15 C 0.5704(2) 1.0421(5) 0.47294(19) 0.0401(14) Uani 1 1 d . . . . .
C16 C 0.5183(2) 0.8928(6) 0.4683(2) 0.0561(18) Uani 1 1 d . . . . .
H16A H 0.496336 0.935769 0.444037 0.084 Uiso 1 1 calc R U . . .
H16B H 0.514915 0.898395 0.494959 0.084 Uiso 1 1 calc R U . . .
H16C H 0.515622 0.817096 0.458926 0.084 Uiso 1 1 calc R U . . .
C17 C 0.6044(3) 0.7576(6) 0.5112(3) 0.069(2) Uani 1 1 d . . . . .
H17A H 0.577625 0.720005 0.492570 0.103 Uiso 1 1 calc R U . . .
H17B H 0.611762 0.751636 0.542724 0.103 Uiso 1 1 calc R U . . .
H17C H 0.626947 0.724848 0.506856 0.103 Uiso 1 1 calc R U . . .
C18 C 0.6787(2) 0.9178(7) 0.5232(2) 0.071(2) Uani 1 1 d . . . . .
H18A H 0.681919 0.839923 0.520842 0.106 Uiso 1 1 calc R U . . .
H18B H 0.693517 0.939279 0.554722 0.106 Uiso 1 1 calc R U . . .
H18C H 0.690907 0.956478 0.507027 0.106 Uiso 1 1 calc R U . . .
C19 C 0.6383(3) 1.1486(6) 0.4890(2) 0.073(3) Uani 1 1 d . . . . .
H19A H 0.663032 1.129540 0.485792 0.110 Uiso 1 1 calc R U . . .
H19B H 0.647620 1.186282 0.517520 0.110 Uiso 1 1 calc R U . . .
H19C H 0.619460 1.195753 0.464312 0.110 Uiso 1 1 calc R U . . .
C20 C 0.5393(3) 1.1351(5) 0.4566(2) 0.0554(19) Uani 1 1 d . . . . .
H20A H 0.547036 1.185642 0.439653 0.083 Uiso 1 1 calc R U . . .
H20B H 0.540118 1.172361 0.482271 0.083 Uiso 1 1 calc R U . . .
H20C H 0.510662 1.107352 0.437231 0.083 Uiso 1 1 calc R U . . .
C21 C 0.2863(2) 0.4932(7) 0.2058(3) 0.062(2) Uani 1 1 d . . . . .
C22 C 0.3031(2) 0.4085(6) 0.2389(4) 0.072(3) Uani 1 1 d . . . . .
C23 C 0.3104(2) 0.4518(6) 0.2796(3) 0.0565(19) Uani 1 1 d . . . . .
C24 C 0.2984(2) 0.5584(7) 0.2737(3) 0.061(2) Uani 1 1 d . . . . .
C25 C 0.2827(2) 0.5842(6) 0.2297(3) 0.069(2) Uani 1 1 d . . . . .
C26 C 0.2721(3) 0.4855(11) 0.1568(4) 0.134(5) Uani 1 1 d . . . . .
H26A H 0.278015 0.553805 0.146387 0.201 Uiso 1 1 calc R U . . .
H26B H 0.241585 0.470768 0.140307 0.201 Uiso 1 1 calc R U . . .
H26C H 0.287466 0.426897 0.151577 0.201 Uiso 1 1 calc R U . . .
C27 C 0.3097(3) 0.2949(6) 0.2294(4) 0.114(5) Uani 1 1 d . . . . .
H27A H 0.316833 0.293812 0.205119 0.171 Uiso 1 1 calc R U . . .
H27B H 0.283683 0.253400 0.220483 0.171 Uiso 1 1 calc R U . . .
H27C H 0.332966 0.262848 0.256331 0.171 Uiso 1 1 calc R U . . .
C28 C 0.3282(3) 0.3894(9) 0.3237(4) 0.109(4) Uani 1 1 d . . . . .
H28A H 0.338955 0.319257 0.320409 0.163 Uiso 1 1 calc R U . . .
H28B H 0.305736 0.378344 0.331633 0.163 Uiso 1 1 calc R U . . .
H28C H 0.351409 0.430737 0.347454 0.163 Uiso 1 1 calc R U . . .
C29 C 0.3001(3) 0.6335(8) 0.3096(4) 0.106(4) Uani 1 1 d . . . . .
H29A H 0.327687 0.626530 0.336620 0.159 Uiso 1 1 calc R U . . .
H29B H 0.277511 0.614408 0.316506 0.159 Uiso 1 1 calc R U . . .
H29C H 0.296165 0.708178 0.298807 0.159 Uiso 1 1 calc R U . . .
C30 C 0.2628(3) 0.6902(8) 0.2063(4) 0.121(5) Uani 1 1 d . . . . .
H30A H 0.266868 0.745122 0.228651 0.182 Uiso 1 1 calc R U . . .
H30B H 0.232449 0.679564 0.186166 0.182 Uiso 1 1 calc R U . . .
H30C H 0.276434 0.714200 0.188925 0.182 Uiso 1 1 calc R U . . .
C111 C 0.7173(3) 0.6358(6) 0.4780(3) 0.071(2) Uani 1 1 d . . . . .
H11A H 0.698886 0.696552 0.475431 0.106 Uiso 1 1 calc R U . . .
H11B H 0.731554 0.650694 0.460364 0.106 Uiso 1 1 calc R U . . .
H11C H 0.738652 0.625777 0.509483 0.106 Uiso 1 1 calc R U . . .
C112 C 0.7170(2) 0.4470(6) 0.4672(2) 0.0586(19) Uani 1 1 d . . . . .
H11D H 0.735884 0.432981 0.499390 0.070 Uiso 1 1 calc R U . . .
H11E H 0.734874 0.457836 0.452825 0.070 Uiso 1 1 calc R U . . .
C113 C 0.6888(3) 0.3543(6) 0.4467(2) 0.0596(19) Uani 1 1 d . . . . .
H11F H 0.705998 0.287905 0.452339 0.072 Uiso 1 1 calc R U . . .
H11G H 0.670333 0.344872 0.460429 0.072 Uiso 1 1 calc R U . . .
C114 C 0.6374(3) 0.2836(6) 0.3776(3) 0.068(2) Uani 1 1 d . . . . .
H11H H 0.622020 0.300359 0.345619 0.102 Uiso 1 1 calc R U . . .
H11I H 0.617160 0.271391 0.388563 0.102 Uiso 1 1 calc R U . . .
H11J H 0.654546 0.218397 0.382478 0.102 Uiso 1 1 calc R U . . .
C115 C 0.6068(4) 0.4643(7) 0.4877(3) 0.086(3) Uani 1 1 d . . . . .
H11K H 0.637115 0.478597 0.499367 0.130 Uiso 1 1 calc R U . . .
H11L H 0.603217 0.406488 0.505105 0.130 Uiso 1 1 calc R U . . .
H11M H 0.592780 0.529925 0.489889 0.130 Uiso 1 1 calc R U . . .
C116 C 0.5440(3) 0.4311(6) 0.4205(3) 0.059(2) Uani 1 1 d . . . . .
H11N H 0.533196 0.506204 0.414879 0.071 Uiso 1 1 calc R U . . .
H11O H 0.534428 0.396004 0.440088 0.071 Uiso 1 1 calc R U . . .
C117 C 0.5265(2) 0.3714(6) 0.3771(2) 0.0531(18) Uani 1 1 d . . . . .
H11P H 0.537993 0.297086 0.382411 0.064 Uiso 1 1 calc R U . . .
H11Q H 0.495215 0.366912 0.363118 0.064 Uiso 1 1 calc R U . . .
C118 C 0.5252(2) 0.3678(5) 0.3078(2) 0.0514(17) Uani 1 1 d . . . . .
H11R H 0.534516 0.405292 0.288820 0.077 Uiso 1 1 calc R U . . .
H11S H 0.494207 0.361391 0.291822 0.077 Uiso 1 1 calc R U . . .
H11T H 0.537896 0.295699 0.315143 0.077 Uiso 1 1 calc R U . . .
C211 C 0.4349(3) 1.1789(6) 0.3497(3) 0.063(2) Uani 1 1 d . . . . .
H21A H 0.458865 1.162087 0.344817 0.095 Uiso 1 1 calc R U . . .
H21B H 0.441241 1.244076 0.368148 0.095 Uiso 1 1 calc R U . . .
H21C H 0.409431 1.191166 0.320843 0.095 Uiso 1 1 calc R U . . .
C212 C 0.3912(3) 1.1043(6) 0.3768(3) 0.062(2) Uani 1 1 d . . . . .
H21D H 0.365761 1.108268 0.346850 0.074 Uiso 1 1 calc R U . . .
H21E H 0.393328 1.172540 0.392766 0.074 Uiso 1 1 calc R U . . .
C213 C 0.3872(3) 1.0134(6) 0.4018(3) 0.068(2) Uani 1 1 d . . . . .
H21F H 0.412700 1.008902 0.431630 0.082 Uiso 1 1 calc R U . . .
H21G H 0.362175 1.024237 0.406143 0.082 Uiso 1 1 calc R U . . .
C214 C 0.3796(3) 0.8248(7) 0.4006(3) 0.091(3) Uani 1 1 d . . . . .
H21H H 0.375274 0.760083 0.382404 0.136 Uiso 1 1 calc R U . . .
H21I H 0.355634 0.833493 0.406383 0.136 Uiso 1 1 calc R U . . .
H21J H 0.405890 0.817341 0.429106 0.136 Uiso 1 1 calc R U . . .
C215 C 0.4466(2) 1.0958(5) 0.2486(2) 0.0495(16) Uani 1 1 d . . . . .
H21K H 0.473561 1.065194 0.271392 0.074 Uiso 1 1 calc R U . . .
H21L H 0.443714 1.169646 0.256948 0.074 Uiso 1 1 calc R U . . .
H21M H 0.446177 1.096597 0.219642 0.074 Uiso 1 1 calc R U . . .
C216 C 0.3732(2) 1.0818(5) 0.2174(2) 0.0507(17) Uani 1 1 d . . . . .
H21N H 0.368742 1.086565 0.186507 0.061 Uiso 1 1 calc R U . . .
H21O H 0.373362 1.155967 0.228268 0.061 Uiso 1 1 calc R U . . .
C217 C 0.3376(2) 1.0180(6) 0.2176(2) 0.0529(18) Uani 1 1 d . . . . .
H21P H 0.309947 1.049265 0.195756 0.063 Uiso 1 1 calc R U . . .
H21Q H 0.338603 0.942335 0.208756 0.063 Uiso 1 1 calc R U . . .
C218 C 0.3070(3) 0.9731(8) 0.2629(3) 0.074(2) Uani 1 1 d . . . . .
H21R H 0.311162 0.978495 0.293400 0.111 Uiso 1 1 calc R U . . .
H21S H 0.304843 0.896888 0.254334 0.111 Uiso 1 1 calc R U . . .
H21T H 0.280924 1.010815 0.242201 0.111 Uiso 1 1 calc R U . . .
C11S C 0.2353(3) 1.0547(10) 0.0929(5) 0.064(4) Uiso 0.5 1 d D . P . .
C12S C 0.2068(4) 0.9772(9) 0.0916(4) 0.049(3) Uiso 0.5 1 d D . P . .
H12S H 0.179272 1.000374 0.085192 0.059 Uiso 0.5 1 calc R U P . .
C13S C 0.2161(4) 0.8680(9) 0.0991(5) 0.070(4) Uiso 0.5 1 d D . P . .
H13S H 0.195423 0.822020 0.099957 0.084 Uiso 0.5 1 calc R U P . .
C14S C 0.2537(4) 0.8213(11) 0.1054(5) 0.066(4) Uiso 0.5 1 d D . P . .
H14S H 0.259690 0.746274 0.109954 0.079 Uiso 0.5 1 calc R U P . .
C15S C 0.2813(4) 0.8970(8) 0.1044(5) 0.057(4) Uiso 0.5 1 d D . P . .
H15S H 0.307616 0.872627 0.107553 0.069 Uiso 0.5 1 calc R U P . .
C16S C 0.2726(3) 1.0074(8) 0.0988(4) 0.039(3) Uiso 0.5 1 d D . P . .
H16S H 0.293741 1.053633 0.099141 0.047 Uiso 0.5 1 calc R U P . .
C17S C 0.2268(5) 1.1612(13) 0.0897(5) 0.071(4) Uiso 0.5 1 d . . P . .
H17D H 0.200411 1.175616 0.061973 0.106 Uiso 0.5 1 calc R U P . .
H17E H 0.250115 1.201145 0.089436 0.106 Uiso 0.5 1 calc R U P . .
H17F H 0.223613 1.184241 0.115371 0.106 Uiso 0.5 1 calc R U P . .
C21S C 0.4800(5) 0.4943(13) 0.4795(5) 0.067(4) Uani 0.5 1 d D U P A -1
C22S C 0.4924(11) 0.6020(17) 0.4872(8) 0.112(14) Uani 0.5 1 d D U P A -1
H22A H 0.479580 0.656814 0.465220 0.135 Uiso 0.5 1 calc R U P A -1
C23S C 0.5252(5) 0.6218(14) 0.5301(5) 0.071(4) Uani 0.5 1 d D U P A -1
H23A H 0.533154 0.695154 0.537603 0.086 Uiso 0.5 1 calc R U P A -1
C24S C 0.5476(7) 0.5462(12) 0.5633(7) 0.063(6) Uani 0.5 1 d D U P A -1
H24A H 0.569854 0.565967 0.592003 0.076 Uiso 0.5 1 calc R U P A -1
C25S C 0.5350(5) 0.4396(13) 0.5516(4) 0.075(5) Uani 0.5 1 d D U P A -1
H25A H 0.548826 0.384147 0.573061 0.090 Uiso 0.5 1 calc R U P A -1
C26S C 0.5027(6) 0.4125(13) 0.5092(4) 0.045(5) Uani 0.5 1 d D U P A -1
H26D H 0.496221 0.338972 0.500780 0.053 Uiso 0.5 1 calc R U P A -1
C27S C 0.4403(9) 0.473(2) 0.4326(8) 0.088(9) Uani 0.5 1 d . U P A -1
H27D H 0.434815 0.536241 0.413490 0.133 Uiso 0.5 1 calc R U P A -1
H27E H 0.415503 0.458508 0.436515 0.133 Uiso 0.5 1 calc R U P A -1
H27F H 0.445717 0.410089 0.418661 0.133 Uiso 0.5 1 calc R U P A -1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C11 2.065(6) . ?
Fe1 C12 2.068(6) . ?
Fe1 C13 2.095(6) . ?
Fe1 C15 2.104(6) . ?
Fe1 C14 2.119(6) . ?
Fe1 P12 2.2937(17) . ?
Fe1 P15 2.3077(18) . ?
Fe1 P13 2.3155(18) . ?
Fe1 P14 2.3229(18) . ?
Fe2 C21 2.068(7) . ?
Fe2 C22 2.076(6) . ?
Fe2 C23 2.081(7) . ?
Fe2 C24 2.092(7) . ?
Fe2 C25 2.096(7) . ?
Fe2 P22 2.288(2) . ?
Fe2 P23 2.314(2) . ?
Fe2 P25 2.3147(19) . ?
Fe2 P24 2.342(2) . ?
K1 O11 2.749(5) . ?
K1 O13 2.785(5) . ?
K1 O12 2.796(5) . ?
K1 O14 2.811(4) . ?
K1 P21 3.150(2) 2_655 ?
K1 K4 3.9908(19) . ?
K2 O23 2.729(4) . ?
K2 O22 2.766(5) . ?
K2 O21 2.771(5) . ?
K2 O24 2.875(4) . ?
K2 P11 3.131(2) . ?
K3 O1 2.680(6) . ?
K3 O1 2.759(5) 2_655 ?
K3 O2 2.789(5) . ?
K3 O24 2.900(4) . ?
K3 K4 3.9468(18) 2_655 ?
K4 O2 2.691(5) 2_655 ?
K4 O2 2.737(5) . ?
K4 O1 2.770(5) . ?
K4 O14 2.900(4) . ?
K4 K4 3.824(2) 2_655 ?
P11 O1 1.439(6) . ?
P11 P12 2.138(2) . ?
P11 P15 2.143(2) . ?
P12 P13 2.172(2) . ?
P13 P14 2.128(2) . ?
P14 P15 2.168(3) . ?
P21 O2 1.512(5) . ?
P21 P25 2.143(3) . ?
P21 P22 2.171(3) . ?
P22 P23 2.171(3) . ?
P23 P24 2.100(3) . ?
P24 P25 2.155(3) . ?
O11 C111 1.411(8) . ?
O11 C112 1.414(8) . ?
O12 C113 1.390(8) . ?
O12 C114 1.401(8) . ?
O13 C116 1.399(9) . ?
O13 C115 1.434(8) . ?
O14 C118 1.418(7) . ?
O14 C117 1.437(7) . ?
O21 C212 1.408(9) . ?
O21 C211 1.426(8) . ?
O22 C214 1.405(9) . ?
O22 C213 1.427(8) . ?
O23 C218 1.415(9) . ?
O23 C217 1.424(8) . ?
O24 C216 1.407(7) . ?
O24 C215 1.435(8) . ?
C11 C15 1.423(8) . ?
C11 C12 1.442(9) . ?
C11 C16 1.484(9) . ?
C12 C13 1.434(10) . ?
C12 C17 1.489(9) . ?
C13 C14 1.429(9) . ?
C13 C18 1.471(10) . ?
C14 C15 1.434(10) . ?
C14 C19 1.483(9) . ?
C15 C20 1.513(9) . ?
C21 C25 1.433(11) . ?
C21 C22 1.443(12) . ?
C21 C26 1.500(14) . ?
C22 C23 1.391(12) . ?
C22 C27 1.489(10) . ?
C23 C24 1.375(11) . ?
C23 C28 1.532(12) . ?
C24 C25 1.361(12) . ?
C24 C29 1.517(11) . ?
C25 C30 1.525(12) . ?
C112 C113 1.467(10) . ?
C116 C117 1.496(10) . ?
C212 C213 1.463(11) . ?
C216 C217 1.508(10) . ?
C11S C17S 1.346(19) . ?
C11S C16S 1.389(5) . ?
C11S C12S 1.391(5) . ?
C12S C13S 1.388(5) . ?
C13S C14S 1.390(5) . ?
C14S C15S 1.380(5) . ?
C15S C16S 1.396(5) . ?
C21S C26S 1.388(6) . ?
C21S C22S 1.391(4) . ?
C21S C27S 1.57(3) . ?
C22S C23S 1.389(6) . ?
C23S C24S 1.388(6) . ?
C24S C25S 1.391(6) . ?
C25S C26S 1.391(6) . ?

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
C11 Fe1 C12 40.8(3) . . ?
C11 Fe1 C13 68.2(3) . . ?
C12 Fe1 C13 40.3(3) . . ?
C11 Fe1 C15 39.9(2) . . ?
C12 Fe1 C15 67.3(2) . . ?
C13 Fe1 C15 67.3(3) . . ?
C11 Fe1 C14 67.1(2) . . ?
C12 Fe1 C14 66.8(2) . . ?
C13 Fe1 C14 39.6(3) . . ?
C15 Fe1 C14 39.7(3) . . ?
C11 Fe1 P12 100.19(18) . . ?
C12 Fe1 P12 97.04(18) . . ?
C13 Fe1 P12 127.5(2) . . ?
C15 Fe1 P12 134.42(19) . . ?
C14 Fe1 P12 163.79(18) . . ?
C11 Fe1 P15 116.28(19) . . ?
C12 Fe1 P15 157.1(2) . . ?
C13 Fe1 P15 147.3(2) . . ?
C15 Fe1 P15 95.17(17) . . ?
C14 Fe1 P15 109.66(19) . . ?
P12 Fe1 P15 84.67(7) . . ?
C11 Fe1 P13 141.63(18) . . ?
C12 Fe1 P13 106.97(19) . . ?
C13 Fe1 P13 100.8(2) . . ?
C15 Fe1 P13 167.2(2) . . ?
C14 Fe1 P13 127.8(2) . . ?
P12 Fe1 P13 56.21(6) . . ?
P15 Fe1 P13 93.03(6) . . ?
C11 Fe1 P14 163.41(18) . . ?
C12 Fe1 P14 146.2(2) . . ?
C13 Fe1 P14 110.0(2) . . ?
C15 Fe1 P14 123.60(17) . . ?
C14 Fe1 P14 100.57(18) . . ?
P12 Fe1 P14 93.73(6) . . ?
P15 Fe1 P14 55.83(7) . . ?
P13 Fe1 P14 54.61(6) . . ?
C21 Fe2 C22 40.7(3) . . ?
C21 Fe2 C23 67.0(3) . . ?
C22 Fe2 C23 39.1(3) . . ?
C21 Fe2 C24 66.7(3) . . ?
C22 Fe2 C24 65.5(3) . . ?
C23 Fe2 C24 38.5(3) . . ?
C21 Fe2 C25 40.3(3) . . ?
C22 Fe2 C25 65.9(3) . . ?
C23 Fe2 C25 64.3(3) . . ?
C24 Fe2 C25 37.9(3) . . ?
C21 Fe2 P22 113.1(3) . . ?
C22 Fe2 P22 153.1(3) . . ?
C23 Fe2 P22 153.6(2) . . ?
C24 Fe2 P22 115.7(2) . . ?
C25 Fe2 P22 98.0(2) . . ?
C21 Fe2 P23 158.3(2) . . ?
C22 Fe2 P23 150.0(3) . . ?
C23 Fe2 P23 113.2(2) . . ?
C24 Fe2 P23 99.4(2) . . ?
C25 Fe2 P23 118.8(2) . . ?
P22 Fe2 P23 56.30(7) . . ?
C21 Fe2 P25 106.6(2) . . ?
C22 Fe2 P25 96.5(2) . . ?
C23 Fe2 P25 121.2(2) . . ?
C24 Fe2 P25 159.5(2) . . ?
C25 Fe2 P25 144.9(3) . . ?
P22 Fe2 P25 84.79(7) . . ?
P23 Fe2 P25 91.94(7) . . ?
C21 Fe2 P24 147.5(3) . . ?
C22 Fe2 P24 109.6(3) . . ?
C23 Fe2 P24 98.0(2) . . ?
C24 Fe2 P24 119.8(3) . . ?
C25 Fe2 P24 157.7(3) . . ?
P22 Fe2 P24 93.21(8) . . ?
P23 Fe2 P24 53.62(8) . . ?
P25 Fe2 P24 55.14(7) . . ?
O11 K1 O13 84.91(16) . . ?
O11 K1 O12 60.52(14) . . ?
O13 K1 O12 82.95(15) . . ?
O11 K1 O14 139.37(14) . . ?
O13 K1 O14 60.49(13) . . ?
O12 K1 O14 92.53(13) . . ?
O11 K1 P21 119.53(13) . 2_655 ?
O13 K1 P21 147.09(11) . 2_655 ?
O12 K1 P21 90.42(11) . 2_655 ?
O14 K1 P21 87.81(10) . 2_655 ?
O11 K1 K4 165.31(11) . . ?
O13 K1 K4 91.47(12) . . ?
O12 K1 K4 133.22(10) . . ?
O14 K1 K4 46.58(9) . . ?
P21 K1 K4 69.90(5) 2_655 . ?
O23 K2 O22 85.84(15) . . ?
O23 K2 O21 83.05(14) . . ?
O22 K2 O21 60.15(14) . . ?
O23 K2 O24 60.85(13) . . ?
O22 K2 O24 141.55(14) . . ?
O21 K2 O24 94.91(13) . . ?
O23 K2 P11 143.27(11) . . ?
O22 K2 P11 125.14(12) . . ?
O21 K2 P11 95.41(11) . . ?
O24 K2 P11 82.87(10) . . ?
O1 K3 O1 83.66(17) . 2_655 ?
O1 K3 O2 89.73(15) . . ?
O1 K3 O2 87.50(15) 2_655 . ?
O1 K3 O24 76.63(14) . . ?
O1 K3 O24 121.51(14) 2_655 . ?
O2 K3 O24 145.45(14) . . ?
O1 K3 K4 86.72(12) . 2_655 ?
O1 K3 K4 44.57(11) 2_655 2_655 ?
O2 K3 K4 42.96(10) . 2_655 ?
O24 K3 K4 160.18(10) . 2_655 ?
O2 K4 O2 90.42(14) 2_655 . ?
O2 K4 O1 89.23(15) 2_655 . ?
O2 K4 O1 88.95(15) . . ?
O2 K4 O14 76.19(13) 2_655 . ?
O2 K4 O14 120.50(13) . . ?
O1 K4 O14 146.61(15) . . ?
O2 K4 K4 45.70(10) 2_655 2_655 ?
O2 K4 K4 44.73(11) . 2_655 ?
O1 K4 K4 87.97(12) . 2_655 ?
O14 K4 K4 101.88(9) . 2_655 ?
O2 K4 K3 44.91(10) 2_655 2_655 ?
O2 K4 K3 90.82(11) . 2_655 ?
O1 K4 K3 44.34(11) . 2_655 ?
O14 K4 K3 114.31(9) . 2_655 ?
K4 K4 K3 60.19(3) 2_655 2_655 ?
O2 K4 K1 51.27(10) 2_655 . ?
O2 K4 K1 138.87(11) . . ?
O1 K4 K1 103.00(12) . . ?
O14 K4 K1 44.77(8) . . ?
K4 K4 K1 95.83(5) 2_655 . ?
K3 K4 K1 72.85(3) 2_655 . ?
O1 P11 P12 117.7(2) . . ?
O1 P11 P15 120.9(2) . . ?
P12 P11 P15 92.75(10) . . ?
O1 P11 K2 84.5(2) . . ?
P12 P11 K2 129.23(9) . . ?
P15 P11 K2 115.05(9) . . ?
P11 P12 P13 111.45(10) . . ?
P11 P12 Fe1 88.44(8) . . ?
P13 P12 Fe1 62.40(6) . . ?
P14 P13 P12 103.18(9) . . ?
P14 P13 Fe1 62.87(6) . . ?
P12 P13 Fe1 61.39(6) . . ?
P13 P14 P15 102.68(9) . . ?
P13 P14 Fe1 62.52(6) . . ?
P15 P14 Fe1 61.73(6) . . ?
P11 P15 P14 111.96(9) . . ?
P11 P15 Fe1 87.95(8) . . ?
P14 P15 Fe1 62.44(7) . . ?
O2 P21 P25 118.0(2) . . ?
O2 P21 P22 117.8(2) . . ?
P25 P21 P22 92.01(10) . . ?
O2 P21 K1 74.94(18) . 2_655 ?
P25 P21 K1 115.71(9) . 2_655 ?
P22 P21 K1 140.47(10) . 2_655 ?
P23 P22 P21 110.52(11) . . ?
P23 P22 Fe2 62.45(7) . . ?
P21 P22 Fe2 88.35(9) . . ?
P24 P23 P22 103.93(10) . . ?
P24 P23 Fe2 63.87(8) . . ?
P22 P23 Fe2 61.25(7) . . ?
P23 P24 P25 102.87(10) . . ?
P23 P24 Fe2 62.50(8) . . ?
P25 P24 Fe2 61.78(7) . . ?
P21 P25 P24 112.40(10) . . ?
P21 P25 Fe2 88.34(8) . . ?
P24 P25 Fe2 63.08(8) . . ?
P11 O1 K3 154.3(3) . . ?
P11 O1 K3 102.5(3) . 2_655 ?
K3 O1 K3 96.34(17) . 2_655 ?
P11 O1 K4 105.6(2) . . ?
K3 O1 K4 91.31(18) . . ?
K3 O1 K4 91.09(16) 2_655 . ?
P21 O2 K4 160.7(3) . 2_655 ?
P21 O2 K4 103.5(2) . . ?
K4 O2 K4 89.57(15) 2_655 . ?
P21 O2 K3 102.0(2) . . ?
K4 O2 K3 92.13(15) 2_655 . ?
K4 O2 K3 89.72(13) . . ?
C111 O11 C112 113.8(6) . . ?
C111 O11 K1 120.1(4) . . ?
C112 O11 K1 117.4(4) . . ?
C113 O12 C114 114.9(6) . . ?
C113 O12 K1 107.3(4) . . ?
C114 O12 K1 107.9(4) . . ?
C116 O13 C115 112.3(6) . . ?
C116 O13 K1 108.1(4) . . ?
C115 O13 K1 115.9(4) . . ?
C118 O14 C117 110.4(5) . . ?
C118 O14 K1 123.5(4) . . ?
C117 O14 K1 116.6(4) . . ?
C118 O14 K4 94.1(3) . . ?
C117 O14 K4 119.8(4) . . ?
K1 O14 K4 88.65(12) . . ?
C212 O21 C211 113.1(6) . . ?
C212 O21 K2 107.1(4) . . ?
C211 O21 K2 106.1(4) . . ?
C214 O22 C213 112.2(6) . . ?
C214 O22 K2 124.2(5) . . ?
C213 O22 K2 117.6(4) . . ?
C218 O23 C217 112.6(5) . . ?
C218 O23 K2 108.8(4) . . ?
C217 O23 K2 108.6(4) . . ?
C216 O24 C215 110.4(5) . . ?
C216 O24 K2 114.2(4) . . ?
C215 O24 K2 124.3(3) . . ?
C216 O24 K3 118.8(4) . . ?
C215 O24 K3 93.9(3) . . ?
K2 O24 K3 92.59(12) . . ?
C15 C11 C12 107.6(6) . . ?
C15 C11 C16 125.7(6) . . ?
C12 C11 C16 126.7(6) . . ?
C15 C11 Fe1 71.5(3) . . ?
C12 C11 Fe1 69.7(3) . . ?
C16 C11 Fe1 126.6(4) . . ?
C13 C12 C11 108.4(5) . . ?
C13 C12 C17 126.2(7) . . ?
C11 C12 C17 125.4(7) . . ?
C13 C12 Fe1 70.9(3) . . ?
C11 C12 Fe1 69.5(3) . . ?
C17 C12 Fe1 126.2(5) . . ?
C14 C13 C12 107.3(6) . . ?
C14 C13 C18 125.8(7) . . ?
C12 C13 C18 126.8(7) . . ?
C14 C13 Fe1 71.1(3) . . ?
C12 C13 Fe1 68.8(3) . . ?
C18 C13 Fe1 127.8(5) . . ?
C13 C14 C15 108.6(6) . . ?
C13 C14 C19 126.1(7) . . ?
C15 C14 C19 125.3(7) . . ?
C13 C14 Fe1 69.3(3) . . ?
C15 C14 Fe1 69.6(3) . . ?
C19 C14 Fe1 128.0(4) . . ?
C11 C15 C14 108.1(6) . . ?
C11 C15 C20 125.6(6) . . ?
C14 C15 C20 126.2(6) . . ?
C11 C15 Fe1 68.6(3) . . ?
C14 C15 Fe1 70.7(3) . . ?
C20 C15 Fe1 129.5(4) . . ?
C25 C21 C22 104.2(7) . . ?
C25 C21 C26 127.6(9) . . ?
C22 C21 C26 127.9(9) . . ?
C25 C21 Fe2 70.9(4) . . ?
C22 C21 Fe2 69.9(4) . . ?
C26 C21 Fe2 126.9(7) . . ?
C23 C22 C21 107.9(6) . . ?
C23 C22 C27 127.5(10) . . ?
C21 C22 C27 124.6(10) . . ?
C23 C22 Fe2 70.7(4) . . ?
C21 C22 Fe2 69.3(4) . . ?
C27 C22 Fe2 126.8(5) . . ?
C24 C23 C22 109.2(7) . . ?
C24 C23 C28 125.5(9) . . ?
C22 C23 C28 125.2(8) . . ?
C24 C23 Fe2 71.2(4) . . ?
C22 C23 Fe2 70.3(4) . . ?
C28 C23 Fe2 125.8(5) . . ?
C25 C24 C23 108.7(7) . . ?
C25 C24 C29 125.5(9) . . ?
C23 C24 C29 125.8(9) . . ?
C25 C24 Fe2 71.2(4) . . ?
C23 C24 Fe2 70.3(4) . . ?
C29 C24 Fe2 126.7(5) . . ?
C24 C25 C21 109.9(7) . . ?
C24 C25 C30 128.3(9) . . ?
C21 C25 C30 121.8(10) . . ?
C24 C25 Fe2 70.9(4) . . ?
C21 C25 Fe2 68.8(4) . . ?
C30 C25 Fe2 127.9(6) . . ?
O11 C112 C113 110.1(6) . . ?
O12 C113 C112 110.1(6) . . ?
O13 C116 C117 110.1(6) . . ?
O14 C117 C116 109.1(5) . . ?
O21 C212 C213 109.8(7) . . ?
O22 C213 C212 109.4(6) . . ?
O24 C216 C217 109.7(5) . . ?
O23 C217 C216 109.3(5) . . ?
C17S C11S C16S 126.3(12) . . ?
C17S C11S C12S 122.6(12) . . ?
C16S C11S C12S 111.1(11) . . ?
C13S C12S C11S 123.9(13) . . ?
C12S C13S C14S 124.4(14) . . ?
C15S C14S C13S 111.9(13) . . ?
C14S C15S C16S 123.5(13) . . ?
C11S C16S C15S 124.9(12) . . ?
C26S C21S C22S 122.7(16) . . ?
C26S C21S C27S 123.1(15) . . ?
C22S C21S C27S 114.0(15) . . ?
C23S C22S C21S 113.6(19) . . ?
C24S C23S C22S 127.2(19) . . ?
C23S C24S C25S 115.2(17) . . ?
C26S C25S C24S 121.4(15) . . ?
C21S C26S C25S 119.1(14) . . ?

_refine_diff_density_max         1.278
_refine_diff_density_min         -0.740
_refine_diff_density_rms         0.118


####################################################################### 
# 
# 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_abs_ana_det
_database_code_depnum_ccdc_archive 'CCDC 2479904'
loop_
_audit_author_name
_audit_author_address
'Manfred Scheer'
;University of Regensburg
Germany
;
_audit_update_record             
;
2025-11-06 deposited with the CCDC.	2025-11-12 downloaded from the CCDC.
;
_audit_creation_date             2022-05-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C20 H35 Fe Na O5 P5 Te2, C13.6 H27.2 Na O5.9, 0.7(C4 H8 O)'
_chemical_formula_sum            'C36.40 H67.80 Fe Na2 O11.60 P5 Te2'
_chemical_formula_weight         1202.98
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C29 H48 Fe1 Na2 O12 P5 Te2'
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'
Na Na 0.0362 0.0249 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   13.5604(3)
_cell_length_b                   12.6495(2)
_cell_length_c                   15.7331(4)
_cell_angle_alpha                90
_cell_angle_beta                 98.128(2)
_cell_angle_gamma                90
_cell_volume                     2671.62(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    13033
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.6190
_cell_measurement_theta_min      3.8210
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.567
_exptl_absorpt_correction_T_max  0.943
_exptl_absorpt_correction_T_min  0.769
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1212
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -18 1 0.1202
-1 -14 14 0.0916
-2 -2 -21 0.0328
19 -2 -3 0.0755
-19 -1 4 0.0990
-1 0 -22 0.0246
14 1 -17 0.0592
-12 1 19 0.0586
0 1 22 0.0148
-16 9 3 0.0793
16 10 -4 0.0987
-9 15 -1 0.1103

_exptl_crystal_size_max          0.272
_exptl_crystal_size_mid          0.173
_exptl_crystal_size_min          0.049
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.0000 -18.0000 1.0000 -0.3201 -0.3089 -0.9092
-1.0000 -14.0000 14.0000 0.0975 -0.7248 -0.6930
-2.2400 -2.0584 -21.3041 -0.7937 0.6082 0.0080
19.0381 -1.5195 -3.4815 0.5708 0.6035 -0.5568
-19.0786 -0.9042 3.7041 -0.6177 -0.6527 0.4387
-1.0000 0.0000 -22.0000 -0.7246 0.6993 0.0784
14.0000 1.0000 -17.0000 0.0144 0.9562 -0.2712
-12.0000 1.0000 19.0000 0.1661 -0.9345 0.3128
0.0000 1.0000 22.0000 0.7088 -0.7095 -0.0037
-16.0000 9.0000 3.0000 -0.3106 -0.3797 0.8458
16.0000 10.0000 -4.0000 0.6897 0.7324 0.0866
-9.3906 15.3490 -1.3961 -0.0635 0.0508 0.9967

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0196
_diffrn_reflns_av_unetI/netI     0.0401
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.927
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            29024
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.871
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.243
_diffrn_reflns_theta_min         3.436
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2548
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.927
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -97.00  10.00   0.25   47.50    --  -19.07 -38.00  60.00  428
  2  ω   -102.00  33.00   0.25   47.50    --  -19.07 -19.00 150.00  540
  3  ω   -109.00 -32.00   0.25   47.50    --  -19.07 178.00-150.00  308
  4  ω    -91.00 -50.00   0.25   47.50    --  -19.07-178.00 -60.00  164
  5  ω     11.00  21.00   0.25   47.50    --   20.63  38.00  90.00   40
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0374153000
_diffrn_orient_matrix_UB_12      0.0215978000
_diffrn_orient_matrix_UB_13      0.0312357000
_diffrn_orient_matrix_UB_21      0.0270059000
_diffrn_orient_matrix_UB_22      0.0168266000
_diffrn_orient_matrix_UB_23      -0.0330154000
_diffrn_orient_matrix_UB_31      -0.0257768000
_diffrn_orient_matrix_UB_32      0.0489472000
_diffrn_orient_matrix_UB_33      -0.0023935000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.809
_reflns_Friedel_fraction_full    0.991
_reflns_Friedel_fraction_max     0.812
_reflns_number_gt                13811
_reflns_number_total             16484
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.717
_refine_diff_density_min         -0.837
_refine_diff_density_rms         0.090
_refine_ls_abs_structure_details 
;
 Flack x determined using 5189 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.030(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     749
_refine_ls_number_reflns         16484
_refine_ls_number_restraints     709
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0438
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0576P)²+0.5364P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1039
_refine_ls_wR_factor_ref         0.1129
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 O1-C15 = O1-C18
 1.44 with sigma of 0.02
 C16-C17
 1.54 with sigma of 0.02
 C15-C16 = C17-C18
 1.53 with sigma of 0.02
 O1-C16 = O1-C17 = C15-C17 = C16-C18
 2.38 with sigma of 0.04
 Te02-P007 \\sim Te-P007
 with sigma of 0.02
 Te01-P007 \\sim Te1-P007
 with sigma of 0.02
 Te01-Na0A \\sim Te1-Na0A
 with sigma of 0.02
 C4-C6 \\sim C3-C5
 with sigma of 0.04
 O2-C4 \\sim O2-C5
 with sigma of 0.04
 C3-C4 \\sim C4-C5 \\sim C5-C6
 with sigma of 0.02
 O2-C3 \\sim O2-C6
 with sigma of 0.02
 Fe03-C01G \\sim Fe03-C13
 with sigma of 0.04
 C00O-C010 \\sim C00P-C0
 with sigma of 0.04
 C012-C014 \\sim C10-C11
 with sigma of 0.04
 C00Q-C01C \\sim C7-C12
 with sigma of 0.04
 Fe03-C014 \\sim Fe03-C11
 with sigma of 0.04
 C00O-C00S \\sim C00P-C8
 with sigma of 0.04
 C00S-C00Y \\sim C8-C9
 with sigma of 0.04
 C00S-C01G \\sim C8-C13
 with sigma of 0.04
 C00O-C00Q \\sim C00P-C7
 with sigma of 0.02
 C010-C01I \\sim C0-C14
 with sigma of 0.04
 C00O-C012 \\sim C00P-C10
 with sigma of 0.02
 C00O-C014 \\sim C00P-C11
 with sigma of 0.02
 C00Q-C012 \\sim C7-C10
 with sigma of 0.04
 Fe03-C012 \\sim Fe03-C10
 with sigma of 0.04
 Fe03-C01C \\sim Fe03-C12
 with sigma of 0.04
 C00Q-C00Y \\sim C7-C9
 with sigma of 0.02
 Fe03-C01I \\sim Fe03-C14
 with sigma of 0.04
 C00O-C00Y \\sim C00P-C9
 with sigma of 0.04
 C00S-C010 \\sim C8-C0
 with sigma of 0.02
 C00O-C01I \\sim C00P-C14
 with sigma of 0.04
 C00S-C01C \\sim C8-C12
 with sigma of 0.02
 C00Q-C010 \\sim C7-C0
 with sigma of 0.04
 C00Q-C014 \\sim C7-C11
 with sigma of 0.04
 C010-C012 \\sim C0-C10
 with sigma of 0.02
 C00S-C012 \\sim C8-C10
 with sigma of 0.04
 C010-C01G \\sim C0-C13
 with sigma of 0.02
 C010-C01C \\sim C0-C12
 with sigma of 0.04
 C012-C01I \\sim C10-C14
 with sigma of 0.02
 C012-C01G \\sim C10-C13
 with sigma of 0.04
 Fe03-C00O \\sim Fe03-C00P
 with sigma of 0.04
 Fe03-C00Q \\sim Fe03-C7
 with sigma of 0.04
 Fe03-C00S \\sim Fe03-C8
 with sigma of 0.04
 C00Q-C00S \\sim C7-C8
 with sigma of 0.02
 Fe03-C00Y \\sim Fe03-C9
 with sigma of 0.04
 Fe03-C010 \\sim Fe03-C0
 with sigma of 0.04
 O1-C15 \\sim O1-C18
 with sigma of 0.02
 C15-C16 \\sim C16-C17 \\sim C17-C18
 with sigma of 0.02
 O1-C16 \\sim O1-C17
 with sigma of 0.04
 C16-C18 \\sim C15-C17
 with sigma of 0.04
 C4-C5 \\sim C4A-C5A
 with sigma of 0.02
 C5-C6 \\sim C5A-C6A
 with sigma of 0.02
 C4-C6 \\sim C4A-C6A
 with sigma of 0.04
 Na09-O2 \\sim Na09-O2A
 with sigma of 0.02
 O2-C3 \\sim O2A-C3A
 with sigma of 0.02
 O2-C6 \\sim O2A-C6A
 with sigma of 0.02
 C3-C4 \\sim C3A-C4A
 with sigma of 0.02
 Na09-C3 \\sim Na09-C3A
 with sigma of 0.04
 Na09-C6 \\sim Na09-C6A
 with sigma of 0.04
 O2-C4 \\sim O2A-C4A
 with sigma of 0.04
 O2-C5 \\sim O2A-C5A
 with sigma of 0.04
 C3-C5 \\sim C3A-C5A
 with sigma of 0.04
 C3-C6 \\sim C3A-C6A
 with sigma of 0.04
2. Uiso/Uaniso restraints and constraints
C01M \\sim O01H \\sim C01D \\sim C01J: within 1.7A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 1.7A
O2 \\sim C3 \\sim C4 \\sim C5 \\sim C6: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
C01I \\sim C14 \\sim C014 \\sim C11 \\sim C13 \\sim C01G \\sim C12 \\sim C01C:
within 1.7A with sigma of 0.0001 and sigma for terminal atoms of 0.0002 within
1.7A
C00O \\sim C00Q \\sim C00S \\sim C00Y \\sim C010 \\sim C012 \\sim C014 \\sim
C01C \\sim C01G \\sim C01I \\sim C00P \\sim C7 \\sim C8 \\sim C9 \\sim C0 \\sim
C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14: within 1.7A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 1.7A
O1 \\sim C15 \\sim C16 \\sim C17 \\sim C18: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
O2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim O1 \\sim C15 \\sim C16 \\sim C17
\\sim C18: within 1.7A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 1.7A
O2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim O1 \\sim C16 \\sim C17 \\sim C18
\\sim O2A \\sim C6A \\sim C3A \\sim C5A \\sim C4A \\sim C15: within 1.7A with
sigma of 0.001 and sigma for terminal atoms of 0.002 within 1.7A
3. Rigid body (RIGU) restrains
 O2, C3, C4, C5, C6
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O1, C15, C16, C17, C18
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Fixed Sof: Te01(0.4872) Te02(0.5674) C00O(0.3754) C00Q(0.3754) C00S(0.3754)
 C00Y(0.3754) H00E(0.3754) H00F(0.3754) H00G(0.3754) C010(0.3754) C012(0.3754)
 C014(0.3754) H01E(0.3754) H01F(0.3754) H01G(0.3754) C01C(0.3754) H01P(0.3754)
 H01Q(0.3754) H01R(0.3754) C01D(0.6) H2(0.6) HC(0.6) C01F(0.6) H3(0.6) HD(0.6)
 C01G(0.3754) H01U(0.3754) H01V(0.3754) H01W(0.3754) O01H(0.6) C01I(0.3754)
 H01X(0.3754) H01Y(0.3754) HE(0.3754) C01J(0.6) H4(0.6) HF(0.6) C01M(0.6)
 H5(0.6) HG(0.6) Te(0.4326) Te1(0.5128) O2(0.6) C3(0.6) H3A(0.6) H3B(0.6)
 C4(0.6) H4A(0.6) H4B(0.6) C5(0.6) H5A(0.6) H5B(0.6) C6(0.6) H6A(0.6) H6B(0.6)
 C00P(0.6246) C7(0.6246) C8(0.6246) C9(0.6246) H9A(0.6246) H9B(0.6246)
 H9C(0.6246) C0(0.6246) C10(0.6246) C11(0.6246) H11A(0.6246) H11B(0.6246)
 H11C(0.6246) C12(0.6246) H12A(0.6246) H12B(0.6246) H12C(0.6246) C13(0.6246)
 H13A(0.6246) H13B(0.6246) H13C(0.6246) C14(0.6246) H14A(0.6246) H14B(0.6246)
 H14C(0.6246) O1(0.1) C15(0.1) H15A(0.1) H15B(0.1) C16(0.1) H16A(0.1) H16B(0.1)
 C17(0.1) H17A(0.1) H17B(0.1) C18(0.1) H18A(0.1) H18B(0.1) O2A(0.3) C6A(0.3)
 H6AA(0.3) H6AB(0.3) C3A(0.3) H3AA(0.3) H3AB(0.3) C5A(0.3) H5AA(0.3) H5AB(0.3)
 C4A(0.3) H4AA(0.3) H4AB(0.3)
5.a Secondary CH2 refined with riding coordinates:
 C00L(H00J,H00K), C00N(H00L,H00M), C00R(H00A,H00B), C00T(H00N,H00O), C00V(H00P,
 H00Q), C00W(H00C,H00D), C00X(H00R,H00S), C00Z(H00H,H00I), C011(H01A,H01B),
 C013(H01C,H01D), C015(H01H,H01I), C016(H01J,H01K), C017(H01Z,H), C018(H01,HA),
 C019(H01L,H01M), C01A(H01N,H01O), C01B(H1,HB), C01D(H2,HC), C01E(H01S,H01T),
 C01F(H3,HD), C01J(H4,HF), C01M(H5,HG), C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B),
 C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C15(H15A,H15B), C16(H16A,H16B),
 C17(H17A,H17B), C18(H18A,H18B), C6A(H6AA,H6AB), C3A(H3AA,H3AB), C5A(H5AA,H5AB),
  C4A(H4AA,H4AB)
5.b Idealised Me refined as rotating group:
 C00Y(H00E,H00F,H00G), C014(H01E,H01F,H01G), C01C(H01P,H01Q,H01R), C01G(H01U,
 H01V,H01W), C01I(H01X,H01Y,HE), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C), C12(H12A,
 H12B,H12C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Te01 Te 0.2820(6) 0.5086(5) 0.5251(4) 0.0384(6) Uani 0.4872 1 d D . P A 1
Te02 Te 0.2676(2) 0.6475(3) 0.7510(2) 0.0394(4) Uani 0.5674 1 d D . P A 1
Fe03 Fe 0.30626(5) 0.29748(7) 0.82195(5) 0.03076(16) Uani 1 1 d D . . . .
P004 P 0.39103(11) 0.23961(11) 0.71212(9) 0.0335(3) Uani 1 1 d . . . . .
P005 P 0.23087(11) 0.22415(12) 0.69270(9) 0.0354(3) Uani 1 1 d . . . . .
P006 P 0.41306(10) 0.39886(11) 0.75546(10) 0.0352(3) Uani 1 1 d . . . . .
P007 P 0.28720(11) 0.48274(11) 0.68183(11) 0.0383(3) Uani 1 1 d D . . . .
P008 P 0.18127(10) 0.37533(12) 0.72869(10) 0.0355(3) Uani 1 1 d . . . . .
Na09 Na 0.77202(16) 0.68433(17) 0.72450(14) 0.0353(4) Uani 1 1 d D . . . .
Na0A Na 0.23864(16) 0.76328(17) 0.53559(15) 0.0374(5) Uani 1 1 d D . . . .
O00B O 0.8852(2) 0.6399(3) 0.6256(2) 0.0340(7) Uani 1 1 d . . . . .
O00C O 0.6801(2) 0.6277(3) 0.5952(2) 0.0292(7) Uani 1 1 d . . . . .
O00D O 0.2851(3) 0.9282(3) 0.6112(3) 0.0397(9) Uani 1 1 d . . . . .
O00E O 0.8940(3) 0.5582(4) 0.7859(3) 0.0417(9) Uani 1 1 d . . . . .
O00F O 0.1014(3) 0.8471(4) 0.6041(3) 0.0512(11) Uani 1 1 d . . . . .
O00G O 0.5971(3) 0.7191(4) 0.7310(3) 0.0468(10) Uani 1 1 d . . . . .
O00H O 0.4044(3) 0.8191(3) 0.5140(3) 0.0412(9) Uani 1 1 d . . . . .
O00I O 0.7316(3) 0.6257(4) 0.8571(3) 0.0490(11) Uani 1 1 d . . . . .
O00J O 0.2612(4) 0.7726(4) 0.3766(3) 0.0529(11) Uani 1 1 d . . . . .
O00K O 0.0863(3) 0.8146(4) 0.4323(3) 0.0491(10) Uani 1 1 d . . . . .
C00L C 0.5822(4) 0.6730(4) 0.5847(4) 0.0363(11) Uani 1 1 d . . . . .
H00J H 0.540404 0.639001 0.537360 0.044 Uiso 1 1 calc R U . . .
H00K H 0.585646 0.747835 0.572088 0.044 Uiso 1 1 calc R U . . .
C00N C 0.5397(4) 0.6572(5) 0.6654(4) 0.0376(11) Uani 1 1 d . . . . .
H00L H 0.470554 0.679607 0.657939 0.045 Uiso 1 1 calc R U . . .
H00M H 0.542560 0.583081 0.681244 0.045 Uiso 1 1 calc R U . . .
C00O C 0.2311(16) 0.2293(18) 0.917(2) 0.042(3) Uani 0.3754 1 d D U P B 1
C00Q C 0.3230(17) 0.1752(17) 0.911(3) 0.040(3) Uani 0.3754 1 d D U P B 1
C00R C 0.2371(6) 0.9356(6) 0.6848(4) 0.0512(16) Uani 1 1 d . . . . .
H00A H 0.257996 0.999453 0.716360 0.061 Uiso 1 1 calc R U . . .
H00B H 0.254904 0.875413 0.722046 0.061 Uiso 1 1 calc R U . . .
C00S C 0.4012(15) 0.251(2) 0.930(2) 0.039(3) Uani 0.3754 1 d D U P B 1
C00T C 0.7361(4) 0.6531(4) 0.5279(3) 0.0325(10) Uani 1 1 d . . . . .
H00N H 0.745420 0.728983 0.524940 0.039 Uiso 1 1 calc R U . . .
H00O H 0.701344 0.629089 0.473195 0.039 Uiso 1 1 calc R U . . .
C00V C 0.9841(4) 0.5935(5) 0.7574(4) 0.0437(13) Uani 1 1 d . . . . .
H00P H 1.040269 0.551835 0.783950 0.052 Uiso 1 1 calc R U . . .
H00Q H 0.996470 0.667150 0.772470 0.052 Uiso 1 1 calc R U . . .
C00W C 0.3916(5) 0.9340(5) 0.6298(5) 0.0506(16) Uani 1 1 d . . . . .
H00C H 0.416734 0.878645 0.669769 0.061 Uiso 1 1 calc R U . . .
H00D H 0.411749 1.001838 0.655397 0.061 Uiso 1 1 calc R U . . .
C00X C 0.8957(5) 0.5631(7) 0.8769(4) 0.0537(16) Uani 1 1 d . . . . .
H00R H 0.916078 0.632867 0.898259 0.064 Uiso 1 1 calc R U . . .
H00S H 0.941838 0.511416 0.905349 0.064 Uiso 1 1 calc R U . . .
C00Y C 0.337(3) 0.0602(19) 0.893(4) 0.038(6) Uani 0.3754 1 d D U P B 1
H00E H 0.376008 0.053602 0.846321 0.058 Uiso 0.3754 1 calc R U P B 1
H00F H 0.273525 0.027352 0.876689 0.058 Uiso 0.3754 1 calc R U P B 1
H00G H 0.371493 0.026082 0.942849 0.058 Uiso 0.3754 1 calc R U P B 1
C00Z C 0.0075(5) 0.8561(6) 0.5523(5) 0.0590(19) Uani 1 1 d . . . . .
H00H H -0.003286 0.928276 0.532397 0.071 Uiso 1 1 calc R U . . .
H00I H -0.045202 0.837243 0.585327 0.071 Uiso 1 1 calc R U . . .
C010 C 0.3581(14) 0.3499(19) 0.948(2) 0.043(3) Uani 0.3754 1 d D U P B 1
C011 C 0.1277(6) 0.9376(6) 0.6577(4) 0.0514(16) Uani 1 1 d . . . . .
H01A H 0.093218 0.935204 0.707704 0.062 Uiso 1 1 calc R U . . .
H01B H 0.108651 1.002055 0.626257 0.062 Uiso 1 1 calc R U . . .
C012 C 0.2537(15) 0.3366(18) 0.9381(19) 0.045(3) Uani 0.3754 1 d D U P B 1
C013 C 0.4310(5) 0.9209(5) 0.5484(5) 0.0556(18) Uani 1 1 d . . . . .
H01C H 0.403848 0.975107 0.508111 0.067 Uiso 1 1 calc R U . . .
H01D H 0.502945 0.928167 0.557751 0.067 Uiso 1 1 calc R U . . .
C014 C 0.1273(16) 0.1865(18) 0.8992(17) 0.044(2) Uani 0.3754 1 d D U P B 1
H01E H 0.083021 0.241246 0.874778 0.066 Uiso 0.3754 1 calc R U P B 1
H01F H 0.106628 0.162314 0.951786 0.066 Uiso 0.3754 1 calc R U P B 1
H01G H 0.125618 0.128674 0.859578 0.066 Uiso 0.3754 1 calc R U P B 1
C015 C 0.0064(5) 0.7851(7) 0.4797(5) 0.064(2) Uani 1 1 d . . . . .
H01H H 0.015431 0.712760 0.499726 0.077 Uiso 1 1 calc R U . . .
H01I H -0.057089 0.789965 0.442806 0.077 Uiso 1 1 calc R U . . .
C016 C 0.1759(6) 0.7985(7) 0.3177(4) 0.0603(18) Uani 1 1 d . . . . .
H01J H 0.179190 0.764835 0.262764 0.072 Uiso 1 1 calc R U . . .
H01K H 0.171851 0.874371 0.309029 0.072 Uiso 1 1 calc R U . . .
C017 C 0.7924(6) 0.5399(7) 0.8932(4) 0.0574(18) Uani 1 1 d . . . . .
H01Z H 0.769294 0.473746 0.866231 0.069 Uiso 1 1 calc R U . . .
H H 0.789973 0.534563 0.954351 0.069 Uiso 1 1 calc R U . . .
C018 C 0.5733(5) 0.7035(8) 0.8161(5) 0.064(2) Uani 1 1 d . . . . .
H01 H 0.501990 0.693858 0.813472 0.076 Uiso 1 1 calc R U . . .
HA H 0.592177 0.765898 0.850449 0.076 Uiso 1 1 calc R U . . .
C019 C 0.4275(6) 0.7992(8) 0.4291(5) 0.064(2) Uani 1 1 d . . . . .
H01L H 0.440211 0.724364 0.422981 0.077 Uiso 1 1 calc R U . . .
H01M H 0.487738 0.837248 0.421422 0.077 Uiso 1 1 calc R U . . .
C01A C 0.3455(6) 0.8323(7) 0.3613(5) 0.064(2) Uani 1 1 d . . . . .
H01N H 0.332493 0.907435 0.365285 0.077 Uiso 1 1 calc R U . . .
H01O H 0.362440 0.817191 0.304664 0.077 Uiso 1 1 calc R U . . .
C01B C 0.6269(5) 0.6079(8) 0.8584(4) 0.063(2) Uani 1 1 d . . . . .
H1 H 0.613326 0.600651 0.917032 0.075 Uiso 1 1 calc R U . . .
HB H 0.605359 0.544070 0.827079 0.075 Uiso 1 1 calc R U . . .
C01C C 0.5107(16) 0.226(3) 0.939(2) 0.052(2) Uani 0.3754 1 d D U P B 1
H01P H 0.534599 0.207549 0.997270 0.077 Uiso 0.3754 1 calc R U P B 1
H01Q H 0.546477 0.286144 0.922345 0.077 Uiso 0.3754 1 calc R U P B 1
H01R H 0.520689 0.167152 0.902126 0.077 Uiso 0.3754 1 calc R U P B 1
C01D C 0.1387(9) 0.8295(12) 0.9209(8) 0.060(3) Uani 0.6 1 d . U P . .
H2 H 0.135243 0.903566 0.904632 0.072 Uiso 0.6 1 calc R U P . .
HC H 0.123408 0.787084 0.869350 0.072 Uiso 0.6 1 calc R U P . .
C01E C 0.0895(6) 0.7608(6) 0.3540(5) 0.064(2) Uani 1 1 d . . . . .
H01S H 0.029157 0.774552 0.314599 0.077 Uiso 1 1 calc R U . . .
H01T H 0.094651 0.685178 0.364041 0.077 Uiso 1 1 calc R U . . .
C01F C 0.2416(7) 0.8029(8) 0.9665(6) 0.0384(19) Uani 0.6 1 d . . P . .
H3 H 0.283200 0.774527 0.926664 0.046 Uiso 0.6 1 calc R U P . .
HD H 0.273612 0.864909 0.994227 0.046 Uiso 0.6 1 calc R U P . .
C01G C 0.4134(17) 0.452(2) 0.9733(19) 0.058(2) Uani 0.3754 1 d D U P B 1
H01U H 0.479543 0.448052 0.958467 0.088 Uiso 0.3754 1 calc R U P B 1
H01V H 0.416951 0.463350 1.034056 0.088 Uiso 0.3754 1 calc R U P B 1
H01W H 0.378599 0.510254 0.943153 0.088 Uiso 0.3754 1 calc R U P B 1
O01H O 0.0720(7) 0.8083(11) 0.9770(8) 0.087(3) Uani 0.6 1 d . U P . .
C01I C 0.1753(16) 0.421(2) 0.9482(19) 0.060(2) Uani 0.3754 1 d D U P B 1
H01X H 0.146160 0.445524 0.892507 0.090 Uiso 0.3754 1 calc R U P B 1
H01Y H 0.206212 0.479198 0.980880 0.090 Uiso 0.3754 1 calc R U P B 1
HE H 0.124361 0.391178 0.977448 0.090 Uiso 0.3754 1 calc R U P B 1
C01J C 0.2237(8) 0.7248(10) 1.0289(10) 0.059(3) Uani 0.6 1 d . U P . .
H4 H 0.260175 0.740660 1.084996 0.071 Uiso 0.6 1 calc R U P . .
HF H 0.241395 0.654529 1.011571 0.071 Uiso 0.6 1 calc R U P . .
C01M C 0.1131(9) 0.7351(15) 1.0286(12) 0.081(3) Uani 0.6 1 d . U P . .
H5 H 0.081784 0.667883 1.011954 0.097 Uiso 0.6 1 calc R U P . .
HG H 0.100471 0.750798 1.086435 0.097 Uiso 0.6 1 calc R U P . .
Te Te 0.2755(4) 0.6398(5) 0.7728(3) 0.0607(12) Uani 0.4326 1 d D . P A 2
Te1 Te 0.2737(6) 0.5100(5) 0.5329(4) 0.0496(12) Uani 0.5128 1 d D . P A 2
C1 C 0.8347(4) 0.5988(4) 0.5473(3) 0.0351(11) Uani 1 1 d . . . . .
H1A H 0.824990 0.523230 0.552545 0.042 Uiso 1 1 calc R U . . .
H1B H 0.873844 0.611003 0.501226 0.042 Uiso 1 1 calc R U . . .
C2 C 0.9701(4) 0.5797(5) 0.6617(4) 0.0404(12) Uani 1 1 d . . . . .
H2A H 1.028857 0.603963 0.638743 0.048 Uiso 1 1 calc R U . . .
H2B H 0.959915 0.505606 0.647159 0.048 Uiso 1 1 calc R U . . .
O2 O 0.8067(13) 0.8576(8) 0.7528(14) 0.0901(15) Uani 0.6 1 d D U P C 1
C3 C 0.8918(14) 0.9071(10) 0.7909(12) 0.0906(16) Uani 0.6 1 d D U P C 1
H3A H 0.941775 0.907872 0.752406 0.109 Uiso 0.6 1 calc R U P C 1
H3B H 0.919032 0.870888 0.843330 0.109 Uiso 0.6 1 calc R U P C 1
C4 C 0.8618(13) 1.0167(10) 0.8099(12) 0.0912(16) Uani 0.6 1 d D U P C 1
H4A H 0.869839 1.027573 0.871490 0.109 Uiso 0.6 1 calc R U P C 1
H4B H 0.904010 1.066950 0.785500 0.109 Uiso 0.6 1 calc R U P C 1
C5 C 0.7599(13) 1.0333(11) 0.7741(13) 0.0911(15) Uani 0.6 1 d D U P C 1
H5A H 0.754281 1.095519 0.737607 0.109 Uiso 0.6 1 calc R U P C 1
H5B H 0.719629 1.044169 0.819555 0.109 Uiso 0.6 1 calc R U P C 1
C6 C 0.7257(15) 0.9403(12) 0.7240(12) 0.0908(15) Uani 0.6 1 d D U P C 1
H6A H 0.720956 0.954299 0.662947 0.109 Uiso 0.6 1 calc R U P C 1
H6B H 0.661201 0.917163 0.736864 0.109 Uiso 0.6 1 calc R U P C 1
C00P C 0.2275(9) 0.2157(11) 0.9066(10) 0.038(2) Uani 0.6246 1 d D U P B 2
C7 C 0.3266(11) 0.1736(11) 0.9096(17) 0.039(2) Uani 0.6246 1 d D U P B 2
C8 C 0.3939(10) 0.2576(12) 0.9379(13) 0.040(2) Uani 0.6246 1 d D U P B 2
C9 C 0.3554(19) 0.0618(11) 0.892(2) 0.045(5) Uani 0.6246 1 d D U P B 2
H9A H 0.379393 0.026969 0.944794 0.067 Uiso 0.6246 1 calc R U P B 2
H9B H 0.406921 0.062415 0.855604 0.067 Uiso 0.6246 1 calc R U P B 2
H9C H 0.298390 0.024677 0.863173 0.067 Uiso 0.6246 1 calc R U P B 2
C0 C 0.3368(9) 0.3506(12) 0.9484(12) 0.044(2) Uani 0.6246 1 d D U P B 2
C10 C 0.2349(8) 0.3239(11) 0.9298(10) 0.044(2) Uani 0.6246 1 d D U P B 2
C11 C 0.1309(9) 0.1566(10) 0.8841(9) 0.044(2) Uani 0.6246 1 d D U P B 2
H11A H 0.141917 0.095139 0.850869 0.066 Uiso 0.6246 1 calc R U P B 2
H11B H 0.082880 0.201653 0.851235 0.066 Uiso 0.6246 1 calc R U P B 2
H11C H 0.106432 0.135284 0.935820 0.066 Uiso 0.6246 1 calc R U P B 2
C12 C 0.5059(10) 0.2489(14) 0.9512(12) 0.052(2) Uani 0.6246 1 d D U P B 2
H12A H 0.528575 0.227895 1.009274 0.077 Uiso 0.6246 1 calc R U P B 2
H12B H 0.534339 0.316186 0.940225 0.077 Uiso 0.6246 1 calc R U P B 2
H12C H 0.525976 0.197132 0.912460 0.077 Uiso 0.6246 1 calc R U P B 2
C13 C 0.3828(10) 0.4548(13) 0.9811(11) 0.058(2) Uani 0.6246 1 d D U P B 2
H13A H 0.384904 0.458297 1.042313 0.088 Uiso 0.6246 1 calc R U P B 2
H13B H 0.343473 0.512181 0.954790 0.088 Uiso 0.6246 1 calc R U P B 2
H13C H 0.449294 0.459771 0.967041 0.088 Uiso 0.6246 1 calc R U P B 2
C14 C 0.1488(9) 0.3994(12) 0.9384(11) 0.060(2) Uani 0.6246 1 d D U P B 2
H14A H 0.089140 0.373635 0.904662 0.090 Uiso 0.6246 1 calc R U P B 2
H14B H 0.164280 0.468325 0.918524 0.090 Uiso 0.6246 1 calc R U P B 2
H14C H 0.138966 0.403531 0.997586 0.090 Uiso 0.6246 1 calc R U P B 2
O1 O 0.602(5) 0.921(4) 0.778(4) 0.0909(16) Uani 0.1 1 d D U P D 3
C15 C 0.620(5) 0.992(6) 0.712(4) 0.0909(16) Uani 0.1 1 d D U P D 3
H15A H 0.593208 1.061762 0.720844 0.109 Uiso 0.1 1 calc R U P D 3
H15B H 0.590590 0.966615 0.655737 0.109 Uiso 0.1 1 calc R U P D 3
C16 C 0.734(6) 0.997(8) 0.717(4) 0.0909(15) Uani 0.1 1 d D U P D 3
H16A H 0.755551 1.062135 0.692545 0.109 Uiso 0.1 1 calc R U P D 3
H16B H 0.760127 0.937021 0.689907 0.109 Uiso 0.1 1 calc R U P D 3
C17 C 0.763(5) 0.995(7) 0.816(5) 0.0909(15) Uani 0.1 1 d D U P D 3
H17A H 0.803301 0.933652 0.834733 0.109 Uiso 0.1 1 calc R U P D 3
H17B H 0.797212 1.058838 0.837526 0.109 Uiso 0.1 1 calc R U P D 3
C18 C 0.658(6) 0.987(6) 0.841(4) 0.0909(16) Uani 0.1 1 d D U P D 3
H18A H 0.660555 0.957221 0.897969 0.109 Uiso 0.1 1 calc R U P D 3
H18B H 0.627924 1.057036 0.840882 0.109 Uiso 0.1 1 calc R U P D 3
O2A O 0.809(3) 0.8584(13) 0.757(3) 0.0903(15) Uani 0.3 1 d D U P C 2
C6A C 0.725(2) 0.9337(18) 0.774(2) 0.0908(15) Uani 0.3 1 d D U P C 2
H6AA H 0.660596 0.906938 0.748868 0.109 Uiso 0.3 1 calc R U P C 2
H6AB H 0.725064 0.943693 0.835358 0.109 Uiso 0.3 1 calc R U P C 2
C3A C 0.840(3) 0.9246(18) 0.6863(19) 0.0906(16) Uani 0.3 1 d D U P C 2
H3AA H 0.897941 0.896786 0.664694 0.109 Uiso 0.3 1 calc R U P C 2
H3AB H 0.785869 0.934569 0.639340 0.109 Uiso 0.3 1 calc R U P C 2
C5A C 0.750(2) 1.0337(19) 0.732(2) 0.0909(16) Uani 0.3 1 d D U P C 2
H5AA H 0.732292 1.095247 0.764014 0.109 Uiso 0.3 1 calc R U P C 2
H5AB H 0.717058 1.038012 0.673503 0.109 Uiso 0.3 1 calc R U P C 2
C4A C 0.861(2) 1.0208(18) 0.737(2) 0.0910(16) Uani 0.3 1 d D U P C 2
H4AA H 0.893633 1.076045 0.708605 0.109 Uiso 0.3 1 calc R U P C 2
H4AB H 0.895794 1.008354 0.794954 0.109 Uiso 0.3 1 calc R U P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Te01 P007 2.478(7) . ?
Te01 Na0A 3.283(7) . ?
Te02 P007 2.384(4) . ?
Te02 Na0A 3.661(4) . ?
Fe03 P006 2.2945(15) . ?
Fe03 P008 2.3004(16) . ?
Fe03 C00O 2.11(3) . ?
Fe03 C00Q 2.08(4) . ?
Fe03 C00S 2.07(3) . ?
Fe03 C010 2.12(3) . ?
Fe03 C012 2.11(3) . ?
Fe03 C00P 2.095(15) . ?
Fe03 C7 2.08(2) . ?
Fe03 C8 2.093(18) . ?
Fe03 C0 2.085(17) . ?
Fe03 C10 2.095(14) . ?
P004 P005 2.159(2) . ?
P004 P006 2.1342(19) . ?
P005 P008 2.130(2) . ?
P006 P007 2.196(2) . ?
P007 P008 2.1801(19) . ?
P007 Te 2.467(6) . ?
P007 Te1 2.350(7) . ?
Na09 O00B 2.402(4) . ?
Na09 O00C 2.343(4) . ?
Na09 O00E 2.401(5) . ?
Na09 O00G 2.429(5) . ?
Na09 O00I 2.350(5) . ?
Na09 C00X 3.127(7) . ?
Na09 O2 2.272(10) . ?
Na09 O2A 2.300(18) . ?
Na0A O00D 2.440(4) . ?
Na0A O00F 2.512(5) . ?
Na0A O00H 2.425(4) . ?
Na0A O00J 2.565(5) . ?
Na0A O00K 2.526(5) . ?
Na0A Te1 3.240(7) . ?
O00B C1 1.420(6) . ?
O00B C2 1.429(7) . ?
O00C C00L 1.434(6) . ?
O00C C00T 1.424(6) . ?
O00D C00R 1.408(8) . ?
O00D C00W 1.435(7) . ?
O00E C00V 1.432(7) . ?
O00E C00X 1.430(8) . ?
O00F C00Z 1.416(8) . ?
O00F C011 1.437(9) . ?
O00G C00N 1.435(7) . ?
O00G C018 1.435(8) . ?
O00H C013 1.424(8) . ?
O00H C019 1.437(8) . ?
O00I C017 1.431(9) . ?
O00I C01B 1.440(8) . ?
O00J C016 1.414(9) . ?
O00J C01A 1.419(10) . ?
O00K C015 1.449(9) . ?
O00K C01E 1.414(9) . ?
C00L H00J 0.9700 . ?
C00L H00K 0.9700 . ?
C00L C00N 1.480(8) . ?
C00N H00L 0.9700 . ?
C00N H00M 0.9700 . ?
C00O C00Q 1.435(18) . ?
C00O C012 1.420(19) . ?
C00O C014 1.498(18) . ?
C00Q C00S 1.433(18) . ?
C00Q C00Y 1.503(18) . ?
C00R H00A 0.9700 . ?
C00R H00B 0.9700 . ?
C00R C011 1.485(11) . ?
C00S C010 1.423(18) . ?
C00S C01C 1.506(18) . ?
C00T H00N 0.9700 . ?
C00T H00O 0.9700 . ?
C00T C1 1.496(8) . ?
C00V H00P 0.9700 . ?
C00V H00Q 0.9700 . ?
C00V C2 1.502(8) . ?
C00W H00C 0.9700 . ?
C00W H00D 0.9700 . ?
C00W C013 1.466(11) . ?
C00X H00R 0.9700 . ?
C00X H00S 0.9700 . ?
C00X C017 1.488(10) . ?
C00Y H00E 0.9600 . ?
C00Y H00F 0.9600 . ?
C00Y H00G 0.9600 . ?
C00Z H00H 0.9700 . ?
C00Z H00I 0.9700 . ?
C00Z C015 1.452(12) . ?
C010 C012 1.411(19) . ?
C010 C01G 1.521(19) . ?
C011 H01A 0.9700 . ?
C011 H01B 0.9700 . ?
C012 C01I 1.531(18) . ?
C013 H01C 0.9700 . ?
C013 H01D 0.9700 . ?
C014 H01E 0.9600 . ?
C014 H01F 0.9600 . ?
C014 H01G 0.9600 . ?
C015 H01H 0.9700 . ?
C015 H01I 0.9700 . ?
C016 H01J 0.9700 . ?
C016 H01K 0.9700 . ?
C016 C01E 1.455(12) . ?
C017 H01Z 0.9700 . ?
C017 H 0.9700 . ?
C018 H01 0.9700 . ?
C018 HA 0.9700 . ?
C018 C01B 1.516(12) . ?
C019 H01L 0.9700 . ?
C019 H01M 0.9700 . ?
C019 C01A 1.489(11) . ?
C01A H01N 0.9700 . ?
C01A H01O 0.9700 . ?
C01B H1 0.9700 . ?
C01B HB 0.9700 . ?
C01C H01P 0.9600 . ?
C01C H01Q 0.9600 . ?
C01C H01R 0.9600 . ?
C01D H2 0.9700 . ?
C01D HC 0.9700 . ?
C01D C01F 1.514(16) . ?
C01D O01H 1.377(16) . ?
C01E H01S 0.9700 . ?
C01E H01T 0.9700 . ?
C01F H3 0.9700 . ?
C01F HD 0.9700 . ?
C01F C01J 1.437(15) . ?
C01G H01U 0.9600 . ?
C01G H01V 0.9600 . ?
C01G H01W 0.9600 . ?
O01H C01M 1.303(19) . ?
C01I H01X 0.9600 . ?
C01I H01Y 0.9600 . ?
C01I HE 0.9600 . ?
C01J H4 0.9700 . ?
C01J HF 0.9700 . ?
C01J C01M 1.504(15) . ?
C01M H5 0.9700 . ?
C01M HG 0.9700 . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
O2 C3 1.375(18) . ?
O2 C6 1.538(17) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.487(15) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.432(17) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.455(15) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C00P C7 1.440(13) . ?
C00P C10 1.416(14) . ?
C00P C11 1.506(13) . ?
C7 C8 1.431(13) . ?
C7 C9 1.504(14) . ?
C8 C0 1.430(14) . ?
C8 C12 1.507(13) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C0 C10 1.413(14) . ?
C0 C13 1.517(14) . ?
C10 C14 1.529(13) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
O1 C15 1.43(2) . ?
O1 C18 1.44(2) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.53(2) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.55(2) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.53(2) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
O2A C6A 1.54(2) . ?
O2A C3A 1.50(2) . ?
C6A H6AA 0.9700 . ?
C6A H6AB 0.9700 . ?
C6A C5A 1.48(2) . ?
C3A H3AA 0.9700 . ?
C3A H3AB 0.9700 . ?
C3A C4A 1.47(2) . ?
C5A H5AA 0.9700 . ?
C5A H5AB 0.9700 . ?
C5A C4A 1.52(2) . ?
C4A H4AA 0.9700 . ?
C4A H4AB 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
P007 Te01 Na0A 93.43(19) . . ?
P007 Te02 Na0A 86.08(11) . . ?
P006 Fe03 P008 85.73(6) . . ?
C00O Fe03 P006 161.9(7) . . ?
C00O Fe03 P008 104.0(7) . . ?
C00O Fe03 C010 65.8(9) . . ?
C00Q Fe03 P006 135.1(6) . . ?
C00Q Fe03 P008 138.5(6) . . ?
C00Q Fe03 C00O 40.0(7) . . ?
C00Q Fe03 C010 66.9(10) . . ?
C00Q Fe03 C012 66.8(10) . . ?
C00S Fe03 P006 99.9(8) . . ?
C00S Fe03 P008 164.3(7) . . ?
C00S Fe03 C00O 66.9(10) . . ?
C00S Fe03 C00Q 40.4(7) . . ?
C00S Fe03 C010 39.7(6) . . ?
C00S Fe03 C012 66.5(9) . . ?
C010 Fe03 P006 96.1(7) . . ?
C010 Fe03 P008 125.5(6) . . ?
C012 Fe03 P006 125.1(6) . . ?
C012 Fe03 P008 98.2(7) . . ?
C012 Fe03 C00O 39.3(7) . . ?
C012 Fe03 C010 38.9(6) . . ?
C00P Fe03 P006 167.8(4) . . ?
C00P Fe03 P008 102.8(4) . . ?
C00P Fe03 C8 66.7(6) . . ?
C00P Fe03 C10 39.5(4) . . ?
C7 Fe03 P006 133.7(4) . . ?
C7 Fe03 P008 139.6(4) . . ?
C7 Fe03 C00P 40.3(4) . . ?
C7 Fe03 C8 40.1(4) . . ?
C7 Fe03 C0 67.7(7) . . ?
C7 Fe03 C10 67.5(6) . . ?
C8 Fe03 P006 102.4(5) . . ?
C8 Fe03 P008 159.3(4) . . ?
C8 Fe03 C10 66.6(6) . . ?
C0 Fe03 P006 101.6(4) . . ?
C0 Fe03 P008 120.0(4) . . ?
C0 Fe03 C00P 66.6(5) . . ?
C0 Fe03 C8 40.0(4) . . ?
C0 Fe03 C10 39.5(4) . . ?
C10 Fe03 P006 132.3(4) . . ?
C10 Fe03 P008 93.7(4) . . ?
P005 P004 Fe03 62.64(5) . . ?
P006 P004 Fe03 61.77(5) . . ?
P006 P004 P005 102.90(8) . . ?
P004 P005 Fe03 62.16(6) . . ?
P008 P005 Fe03 61.82(6) . . ?
P008 P005 P004 103.31(8) . . ?
P004 P006 Fe03 63.20(5) . . ?
P004 P006 P007 102.96(8) . . ?
P007 P006 Fe03 90.97(6) . . ?
Te02 P007 Te01 110.44(18) . . ?
P006 P007 Te01 120.0(2) . . ?
P006 P007 Te02 108.07(11) . . ?
P006 P007 Te 101.06(13) . . ?
P006 P007 Te1 122.8(2) . . ?
P008 P007 Te01 119.44(19) . . ?
P008 P007 Te02 105.63(11) . . ?
P008 P007 P006 91.18(7) . . ?
P008 P007 Te 101.89(15) . . ?
P008 P007 Te1 117.8(2) . . ?
Te1 P007 Te 117.3(2) . . ?
P005 P008 Fe03 63.47(6) . . ?
P005 P008 P007 102.81(8) . . ?
P007 P008 Fe03 91.22(7) . . ?
O00B Na09 O00G 141.90(17) . . ?
O00B Na09 C00X 93.42(17) . . ?
O00C Na09 O00B 71.08(13) . . ?
O00C Na09 O00E 113.44(16) . . ?
O00C Na09 O00G 71.89(14) . . ?
O00C Na09 O00I 120.81(16) . . ?
O00C Na09 C00X 132.68(19) . . ?
O00E Na09 O00B 68.79(14) . . ?
O00E Na09 O00G 136.46(18) . . ?
O00E Na09 C00X 26.00(17) . . ?
O00G Na09 C00X 118.53(19) . . ?
O00I Na09 O00B 138.74(18) . . ?
O00I Na09 O00E 70.54(16) . . ?
O00I Na09 O00G 70.63(17) . . ?
O00I Na09 C00X 48.06(17) . . ?
O2 Na09 O00B 102.7(5) . . ?
O2 Na09 O00C 122.3(5) . . ?
O2 Na09 O00E 116.8(5) . . ?
O2 Na09 O00G 89.6(5) . . ?
O2 Na09 O00I 101.4(6) . . ?
O2 Na09 C00X 104.4(5) . . ?
O2A Na09 O00B 103.2(9) . . ?
O2A Na09 O00C 124.0(10) . . ?
O2A Na09 O00E 115.5(10) . . ?
O2A Na09 O00G 90.1(9) . . ?
O2A Na09 O00I 100.1(10) . . ?
O2A Na09 C00X 102.8(10) . . ?
Te01 Na0A Te02 69.97(14) . . ?
O00D Na0A Te01 145.86(18) . . ?
O00D Na0A Te02 84.49(13) . . ?
O00D Na0A O00F 65.54(16) . . ?
O00D Na0A O00J 112.23(17) . . ?
O00D Na0A O00K 103.01(16) . . ?
O00D Na0A Te1 145.44(19) . . ?
O00F Na0A Te01 125.8(2) . . ?
O00F Na0A Te02 76.17(13) . . ?
O00F Na0A O00J 126.60(17) . . ?
O00F Na0A O00K 65.13(17) . . ?
O00F Na0A Te1 122.80(19) . . ?
O00H Na0A Te01 95.87(19) . . ?
O00H Na0A Te02 105.40(13) . . ?
O00H Na0A O00D 68.84(15) . . ?
O00H Na0A O00F 133.99(17) . . ?
O00H Na0A O00J 67.03(16) . . ?
O00H Na0A O00K 121.67(17) . . ?
O00H Na0A Te1 98.35(19) . . ?
O00J Na0A Te01 87.09(18) . . ?
O00J Na0A Te02 155.36(15) . . ?
O00J Na0A Te1 89.70(17) . . ?
O00K Na0A Te01 110.87(18) . . ?
O00K Na0A Te02 132.01(14) . . ?
O00K Na0A O00J 63.91(16) . . ?
O00K Na0A Te1 110.74(19) . . ?
C1 O00B Na09 111.9(3) . . ?
C1 O00B C2 114.4(4) . . ?
C2 O00B Na09 114.8(3) . . ?
C00L O00C Na09 110.4(3) . . ?
C00T O00C Na09 107.6(3) . . ?
C00T O00C C00L 114.0(4) . . ?
C00R O00D Na0A 109.9(4) . . ?
C00R O00D C00W 113.5(5) . . ?
C00W O00D Na0A 109.1(3) . . ?
C00V O00E Na09 103.7(3) . . ?
C00X O00E Na09 106.6(4) . . ?
C00X O00E C00V 114.0(5) . . ?
C00Z O00F Na0A 116.6(4) . . ?
C00Z O00F C011 113.7(6) . . ?
C011 O00F Na0A 116.8(4) . . ?
C00N O00G Na09 107.8(3) . . ?
C00N O00G C018 115.2(5) . . ?
C018 O00G Na09 111.3(4) . . ?
C013 O00H Na0A 113.6(4) . . ?
C013 O00H C019 115.7(6) . . ?
C019 O00H Na0A 114.1(4) . . ?
C017 O00I Na09 113.5(4) . . ?
C017 O00I C01B 112.9(6) . . ?
C01B O00I Na09 114.6(4) . . ?
C016 O00J Na0A 116.8(4) . . ?
C016 O00J C01A 111.6(6) . . ?
C01A O00J Na0A 113.6(4) . . ?
C015 O00K Na0A 101.9(4) . . ?
C01E O00K Na0A 108.3(4) . . ?
C01E O00K C015 116.2(6) . . ?
O00C C00L H00J 110.0 . . ?
O00C C00L H00K 110.0 . . ?
O00C C00L C00N 108.3(4) . . ?
H00J C00L H00K 108.4 . . ?
C00N C00L H00J 110.0 . . ?
C00N C00L H00K 110.0 . . ?
O00G C00N C00L 107.8(4) . . ?
O00G C00N H00L 110.1 . . ?
O00G C00N H00M 110.1 . . ?
C00L C00N H00L 110.1 . . ?
C00L C00N H00M 110.1 . . ?
H00L C00N H00M 108.5 . . ?
C00Q C00O Fe03 68.9(17) . . ?
C00Q C00O C014 128.1(18) . . ?
C012 C00O Fe03 70.3(14) . . ?
C012 C00O C00Q 108.0(14) . . ?
C012 C00O C014 123.8(17) . . ?
C014 C00O Fe03 123(2) . . ?
C00O C00Q Fe03 71.1(16) . . ?
C00O C00Q C00Y 127.7(19) . . ?
C00S C00Q Fe03 69.2(17) . . ?
C00S C00Q C00O 106.9(15) . . ?
C00S C00Q C00Y 125.4(19) . . ?
C00Y C00Q Fe03 126(3) . . ?
O00D C00R H00A 109.9 . . ?
O00D C00R H00B 109.9 . . ?
O00D C00R C011 109.0(5) . . ?
H00A C00R H00B 108.3 . . ?
C011 C00R H00A 109.9 . . ?
C011 C00R H00B 109.9 . . ?
C00Q C00S Fe03 70.4(18) . . ?
C00Q C00S C01C 124.4(18) . . ?
C010 C00S Fe03 72.2(15) . . ?
C010 C00S C00Q 108.4(15) . . ?
C010 C00S C01C 126.8(18) . . ?
C01C C00S Fe03 129(2) . . ?
O00C C00T H00N 110.2 . . ?
O00C C00T H00O 110.2 . . ?
O00C C00T C1 107.4(4) . . ?
H00N C00T H00O 108.5 . . ?
C1 C00T H00N 110.2 . . ?
C1 C00T H00O 110.2 . . ?
O00E C00V H00P 110.4 . . ?
O00E C00V H00Q 110.4 . . ?
O00E C00V C2 106.5(5) . . ?
H00P C00V H00Q 108.6 . . ?
C2 C00V H00P 110.4 . . ?
C2 C00V H00Q 110.4 . . ?
O00D C00W H00C 110.3 . . ?
O00D C00W H00D 110.3 . . ?
O00D C00W C013 107.3(5) . . ?
H00C C00W H00D 108.5 . . ?
C013 C00W H00C 110.3 . . ?
C013 C00W H00D 110.3 . . ?
Na09 C00X H00R 85.1 . . ?
Na09 C00X H00S 157.7 . . ?
O00E C00X Na09 47.4(3) . . ?
O00E C00X H00R 110.5 . . ?
O00E C00X H00S 110.5 . . ?
O00E C00X C017 106.3(5) . . ?
H00R C00X H00S 108.7 . . ?
C017 C00X Na09 79.2(4) . . ?
C017 C00X H00R 110.5 . . ?
C017 C00X H00S 110.5 . . ?
C00Q C00Y H00E 109.5 . . ?
C00Q C00Y H00F 109.5 . . ?
C00Q C00Y H00G 109.5 . . ?
H00E C00Y H00F 109.5 . . ?
H00E C00Y H00G 109.5 . . ?
H00F C00Y H00G 109.5 . . ?
O00F C00Z H00H 110.1 . . ?
O00F C00Z H00I 110.1 . . ?
O00F C00Z C015 108.1(6) . . ?
H00H C00Z H00I 108.4 . . ?
C015 C00Z H00H 110.1 . . ?
C015 C00Z H00I 110.1 . . ?
C00S C010 Fe03 68.1(15) . . ?
C00S C010 C01G 126.6(17) . . ?
C012 C010 Fe03 70.2(14) . . ?
C012 C010 C00S 107.9(14) . . ?
C012 C010 C01G 125.5(17) . . ?
C01G C010 Fe03 126(2) . . ?
O00F C011 C00R 108.0(5) . . ?
O00F C011 H01A 110.1 . . ?
O00F C011 H01B 110.1 . . ?
C00R C011 H01A 110.1 . . ?
C00R C011 H01B 110.1 . . ?
H01A C011 H01B 108.4 . . ?
C00O C012 Fe03 70.4(14) . . ?
C00O C012 C01I 124.1(17) . . ?
C010 C012 Fe03 70.9(14) . . ?
C010 C012 C00O 108.7(14) . . ?
C010 C012 C01I 127.2(17) . . ?
C01I C012 Fe03 125(2) . . ?
O00H C013 C00W 109.3(5) . . ?
O00H C013 H01C 109.8 . . ?
O00H C013 H01D 109.8 . . ?
C00W C013 H01C 109.8 . . ?
C00W C013 H01D 109.8 . . ?
H01C C013 H01D 108.3 . . ?
C00O C014 H01E 109.5 . . ?
C00O C014 H01F 109.5 . . ?
C00O C014 H01G 109.5 . . ?
H01E C014 H01F 109.5 . . ?
H01E C014 H01G 109.5 . . ?
H01F C014 H01G 109.5 . . ?
O00K C015 C00Z 108.7(6) . . ?
O00K C015 H01H 109.9 . . ?
O00K C015 H01I 109.9 . . ?
C00Z C015 H01H 109.9 . . ?
C00Z C015 H01I 109.9 . . ?
H01H C015 H01I 108.3 . . ?
O00J C016 H01J 110.3 . . ?
O00J C016 H01K 110.3 . . ?
O00J C016 C01E 107.2(6) . . ?
H01J C016 H01K 108.5 . . ?
C01E C016 H01J 110.3 . . ?
C01E C016 H01K 110.3 . . ?
O00I C017 C00X 106.6(6) . . ?
O00I C017 H01Z 110.4 . . ?
O00I C017 H 110.4 . . ?
C00X C017 H01Z 110.4 . . ?
C00X C017 H 110.4 . . ?
H01Z C017 H 108.6 . . ?
O00G C018 H01 109.4 . . ?
O00G C018 HA 109.4 . . ?
O00G C018 C01B 111.3(5) . . ?
H01 C018 HA 108.0 . . ?
C01B C018 H01 109.4 . . ?
C01B C018 HA 109.4 . . ?
O00H C019 H01L 109.2 . . ?
O00H C019 H01M 109.2 . . ?
O00H C019 C01A 112.2(6) . . ?
H01L C019 H01M 107.9 . . ?
C01A C019 H01L 109.2 . . ?
C01A C019 H01M 109.2 . . ?
O00J C01A C019 105.5(6) . . ?
O00J C01A H01N 110.6 . . ?
O00J C01A H01O 110.6 . . ?
C019 C01A H01N 110.6 . . ?
C019 C01A H01O 110.6 . . ?
H01N C01A H01O 108.8 . . ?
O00I C01B C018 106.3(7) . . ?
O00I C01B H1 110.5 . . ?
O00I C01B HB 110.5 . . ?
C018 C01B H1 110.5 . . ?
C018 C01B HB 110.5 . . ?
H1 C01B HB 108.7 . . ?
C00S C01C H01P 109.5 . . ?
C00S C01C H01Q 109.5 . . ?
C00S C01C H01R 109.5 . . ?
H01P C01C H01Q 109.5 . . ?
H01P C01C H01R 109.5 . . ?
H01Q C01C H01R 109.5 . . ?
H2 C01D HC 108.5 . . ?
C01F C01D H2 110.3 . . ?
C01F C01D HC 110.3 . . ?
O01H C01D H2 110.3 . . ?
O01H C01D HC 110.3 . . ?
O01H C01D C01F 107.3(10) . . ?
O00K C01E C016 108.0(6) . . ?
O00K C01E H01S 110.1 . . ?
O00K C01E H01T 110.1 . . ?
C016 C01E H01S 110.1 . . ?
C016 C01E H01T 110.1 . . ?
H01S C01E H01T 108.4 . . ?
C01D C01F H3 110.9 . . ?
C01D C01F HD 110.9 . . ?
H3 C01F HD 109.0 . . ?
C01J C01F C01D 104.1(9) . . ?
C01J C01F H3 110.9 . . ?
C01J C01F HD 110.9 . . ?
C010 C01G H01U 109.5 . . ?
C010 C01G H01V 109.5 . . ?
C010 C01G H01W 109.5 . . ?
H01U C01G H01V 109.5 . . ?
H01U C01G H01W 109.5 . . ?
H01V C01G H01W 109.5 . . ?
C01M O01H C01D 106.0(10) . . ?
C012 C01I H01X 109.5 . . ?
C012 C01I H01Y 109.5 . . ?
C012 C01I HE 109.5 . . ?
H01X C01I H01Y 109.5 . . ?
H01X C01I HE 109.5 . . ?
H01Y C01I HE 109.5 . . ?
C01F C01J H4 111.4 . . ?
C01F C01J HF 111.4 . . ?
C01F C01J C01M 101.7(11) . . ?
H4 C01J HF 109.3 . . ?
C01M C01J H4 111.4 . . ?
C01M C01J HF 111.4 . . ?
O01H C01M C01J 113.7(12) . . ?
O01H C01M H5 108.8 . . ?
O01H C01M HG 108.8 . . ?
C01J C01M H5 108.8 . . ?
C01J C01M HG 108.8 . . ?
H5 C01M HG 107.7 . . ?
P007 Te1 Na0A 97.1(2) . . ?
O00B C1 C00T 108.5(4) . . ?
O00B C1 H1A 110.0 . . ?
O00B C1 H1B 110.0 . . ?
C00T C1 H1A 110.0 . . ?
C00T C1 H1B 110.0 . . ?
H1A C1 H1B 108.4 . . ?
O00B C2 C00V 108.5(4) . . ?
O00B C2 H2A 110.0 . . ?
O00B C2 H2B 110.0 . . ?
C00V C2 H2A 110.0 . . ?
C00V C2 H2B 110.0 . . ?
H2A C2 H2B 108.4 . . ?
C3 O2 Na09 131.5(11) . . ?
C3 O2 C6 109.8(11) . . ?
C6 O2 Na09 118.7(10) . . ?
O2 C3 H3A 110.5 . . ?
O2 C3 H3B 110.5 . . ?
O2 C3 C4 106.0(12) . . ?
H3A C3 H3B 108.7 . . ?
C4 C3 H3A 110.5 . . ?
C4 C3 H3B 110.5 . . ?
C3 C4 H4A 109.8 . . ?
C3 C4 H4B 109.8 . . ?
H4A C4 H4B 108.2 . . ?
C5 C4 C3 109.5(11) . . ?
C5 C4 H4A 109.8 . . ?
C5 C4 H4B 109.8 . . ?
C4 C5 H5A 110.1 . . ?
C4 C5 H5B 110.1 . . ?
C4 C5 C6 108.1(12) . . ?
H5A C5 H5B 108.4 . . ?
C6 C5 H5A 110.1 . . ?
C6 C5 H5B 110.1 . . ?
O2 C6 H6A 111.1 . . ?
O2 C6 H6B 111.1 . . ?
C5 C6 O2 103.3(12) . . ?
C5 C6 H6A 111.1 . . ?
C5 C6 H6B 111.1 . . ?
H6A C6 H6B 109.1 . . ?
C7 C00P Fe03 69.3(10) . . ?
C7 C00P C11 126.9(10) . . ?
C10 C00P Fe03 70.3(8) . . ?
C10 C00P C7 108.5(9) . . ?
C10 C00P C11 124.6(10) . . ?
C11 C00P Fe03 126.9(11) . . ?
C00P C7 Fe03 70.4(9) . . ?
C00P C7 C9 127.5(13) . . ?
C8 C7 Fe03 70.4(10) . . ?
C8 C7 C00P 106.6(10) . . ?
C8 C7 C9 125.8(13) . . ?
C9 C7 Fe03 126.7(18) . . ?
C7 C8 Fe03 69.4(11) . . ?
C7 C8 C0 108.4(9) . . ?
C7 C8 C12 125.1(11) . . ?
C0 C8 Fe03 69.7(9) . . ?
C0 C8 C12 126.5(11) . . ?
C12 C8 Fe03 125.1(14) . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C0 Fe03 70.3(9) . . ?
C8 C0 C13 123.4(10) . . ?
C10 C0 Fe03 70.6(8) . . ?
C10 C0 C8 108.0(10) . . ?
C10 C0 C13 128.4(11) . . ?
C13 C0 Fe03 128.4(13) . . ?
C00P C10 Fe03 70.2(8) . . ?
C00P C10 C14 126.8(10) . . ?
C0 C10 Fe03 69.9(8) . . ?
C0 C10 C00P 108.4(9) . . ?
C0 C10 C14 124.7(10) . . ?
C14 C10 Fe03 128.2(12) . . ?
C00P C11 H11A 109.5 . . ?
C00P C11 H11B 109.5 . . ?
C00P C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C8 C12 H12A 109.5 . . ?
C8 C12 H12B 109.5 . . ?
C8 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C0 C13 H13A 109.5 . . ?
C0 C13 H13B 109.5 . . ?
C0 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C15 O1 C18 90(4) . . ?
O1 C15 H15A 110.7 . . ?
O1 C15 H15B 110.7 . . ?
O1 C15 C16 105(3) . . ?
H15A C15 H15B 108.8 . . ?
C16 C15 H15A 110.7 . . ?
C16 C15 H15B 110.7 . . ?
C15 C16 H16A 111.8 . . ?
C15 C16 H16B 111.8 . . ?
C15 C16 C17 100(2) . . ?
H16A C16 H16B 109.5 . . ?
C17 C16 H16A 111.8 . . ?
C17 C16 H16B 111.8 . . ?
C16 C17 H17A 112.1 . . ?
C16 C17 H17B 112.1 . . ?
H17A C17 H17B 109.7 . . ?
C18 C17 C16 98(2) . . ?
C18 C17 H17A 112.1 . . ?
C18 C17 H17B 112.1 . . ?
O1 C18 C17 106(3) . . ?
O1 C18 H18A 110.5 . . ?
O1 C18 H18B 110.5 . . ?
C17 C18 H18A 110.5 . . ?
C17 C18 H18B 110.5 . . ?
H18A C18 H18B 108.7 . . ?
C6A O2A Na09 119.2(18) . . ?
C3A O2A Na09 116(2) . . ?
C3A O2A C6A 94(2) . . ?
O2A C6A H6AA 111.1 . . ?
O2A C6A H6AB 111.1 . . ?
H6AA C6A H6AB 109.0 . . ?
C5A C6A O2A 103.5(17) . . ?
C5A C6A H6AA 111.1 . . ?
C5A C6A H6AB 111.1 . . ?
O2A C3A H3AA 112.5 . . ?
O2A C3A H3AB 112.5 . . ?
H3AA C3A H3AB 110.0 . . ?
C4A C3A O2A 96.4(18) . . ?
C4A C3A H3AA 112.5 . . ?
C4A C3A H3AB 112.5 . . ?
C6A C5A H5AA 111.8 . . ?
C6A C5A H5AB 111.8 . . ?
C6A C5A C4A 99.7(19) . . ?
H5AA C5A H5AB 109.5 . . ?
C4A C5A H5AA 111.8 . . ?
C4A C5A H5AB 111.8 . . ?
C3A C4A C5A 86.4(19) . . ?
C3A C4A H4AA 114.2 . . ?
C3A C4A H4AB 114.2 . . ?
C5A C4A H4AA 114.2 . . ?
C5A C4A H4AB 114.2 . . ?
H4AA C4A H4AB 111.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe03 C00O C00Q C00S 60(3) . . . . ?
Fe03 C00O C00Q C00Y -122(5) . . . . ?
Fe03 C00O C012 C010 -61(2) . . . . ?
Fe03 C00O C012 C01I 120(3) . . . . ?
Fe03 C00Q C00S C010 63(2) . . . . ?
Fe03 C00Q C00S C01C -124(3) . . . . ?
Fe03 C00S C010 C012 59(2) . . . . ?
Fe03 C00S C010 C01G -120(3) . . . . ?
Fe03 C010 C012 C00O 60(2) . . . . ?
Fe03 C010 C012 C01I -120(3) . . . . ?
Fe03 C00P C7 C8 61.5(15) . . . . ?
Fe03 C00P C7 C9 -122(3) . . . . ?
Fe03 C00P C10 C0 -59.6(12) . . . . ?
Fe03 C00P C10 C14 123.4(16) . . . . ?
Fe03 C7 C8 C0 59.0(14) . . . . ?
Fe03 C7 C8 C12 -119(2) . . . . ?
Fe03 C8 C0 C10 60.9(12) . . . . ?
Fe03 C8 C0 C13 -123.7(18) . . . . ?
Fe03 C0 C10 C00P 59.9(11) . . . . ?
Fe03 C0 C10 C14 -123.1(16) . . . . ?
Na09 O00B C1 C00T 34.2(5) . . . . ?
Na09 O00B C2 C00V -20.1(6) . . . . ?
Na09 O00C C00L C00N -48.5(5) . . . . ?
Na09 O00C C00T C1 58.3(4) . . . . ?
Na09 O00E C00V C2 -66.1(5) . . . . ?
Na09 O00E C00X C017 57.7(6) . . . . ?
Na09 O00G C00N C00L -48.0(5) . . . . ?
Na09 O00G C018 C01B -39.6(7) . . . . ?
Na09 O00I C017 C00X 40.2(7) . . . . ?
Na09 O00I C01B C018 -46.4(6) . . . . ?
Na09 C00X C017 O00I -26.9(4) . . . . ?
Na09 O2 C3 C4 -166.9(16) . . . . ?
Na09 O2 C6 C5 163.0(15) . . . . ?
Na09 O2A C6A C5A -141(3) . . . . ?
Na09 O2A C3A C4A -176(2) . . . . ?
Na0A O00D C00R C011 -62.3(6) . . . . ?
Na0A O00D C00W C013 54.9(5) . . . . ?
Na0A O00F C00Z C015 17.1(7) . . . . ?
Na0A O00F C011 C00R -20.6(6) . . . . ?
Na0A O00H C013 C00W 38.0(6) . . . . ?
Na0A O00H C019 C01A 46.1(8) . . . . ?
Na0A O00J C016 C01E -29.1(7) . . . . ?
Na0A O00J C01A C019 43.7(7) . . . . ?
Na0A O00K C015 C00Z 69.2(6) . . . . ?
Na0A O00K C01E C016 -64.3(6) . . . . ?
O00C C00L C00N O00G 66.5(5) . . . . ?
O00C C00T C1 O00B -62.8(5) . . . . ?
O00D C00R C011 O00F 53.8(7) . . . . ?
O00D C00W C013 O00H -62.5(6) . . . . ?
O00E C00V C2 O00B 58.5(6) . . . . ?
O00E C00X C017 O00I -66.2(7) . . . . ?
O00F C00Z C015 O00K -59.2(7) . . . . ?
O00G C018 C01B O00I 56.8(7) . . . . ?
O00H C019 C01A O00J -59.5(9) . . . . ?
O00J C016 C01E O00K 61.9(8) . . . . ?
C00L O00C C00T C1 -178.9(4) . . . . ?
C00N O00G C018 C01B 83.5(7) . . . . ?
C00O C00Q C00S Fe03 -61(3) . . . . ?
C00O C00Q C00S C010 1(4) . . . . ?
C00O C00Q C00S C01C 174(3) . . . . ?
C00Q C00O C012 Fe03 59(2) . . . . ?
C00Q C00O C012 C010 -2(4) . . . . ?
C00Q C00O C012 C01I 179(3) . . . . ?
C00Q C00S C010 Fe03 -61(3) . . . . ?
C00Q C00S C010 C012 -2(4) . . . . ?
C00Q C00S C010 C01G 179(3) . . . . ?
C00R O00D C00W C013 177.7(5) . . . . ?
C00S C010 C012 Fe03 -58(2) . . . . ?
C00S C010 C012 C00O 3(3) . . . . ?
C00S C010 C012 C01I -178(3) . . . . ?
C00T O00C C00L C00N -169.8(4) . . . . ?
C00V O00E C00X Na09 113.8(5) . . . . ?
C00V O00E C00X C017 171.5(6) . . . . ?
C00W O00D C00R C011 175.4(5) . . . . ?
C00X O00E C00V C2 178.3(5) . . . . ?
C00Y C00Q C00S Fe03 120(4) . . . . ?
C00Y C00Q C00S C010 -177(4) . . . . ?
C00Y C00Q C00S C01C -4(7) . . . . ?
C00Z O00F C011 C00R -161.0(5) . . . . ?
C011 O00F C00Z C015 157.5(5) . . . . ?
C012 C00O C00Q Fe03 -60(2) . . . . ?
C012 C00O C00Q C00S 1(4) . . . . ?
C012 C00O C00Q C00Y 179(4) . . . . ?
C013 O00H C019 C01A -88.5(8) . . . . ?
C014 C00O C00Q Fe03 116(3) . . . . ?
C014 C00O C00Q C00S 177(3) . . . . ?
C014 C00O C00Q C00Y -5(6) . . . . ?
C014 C00O C012 Fe03 -117(3) . . . . ?
C014 C00O C012 C010 -178(3) . . . . ?
C014 C00O C012 C01I 2(4) . . . . ?
C015 O00K C01E C016 -178.2(6) . . . . ?
C016 O00J C01A C019 178.3(6) . . . . ?
C017 O00I C01B C018 -178.4(5) . . . . ?
C018 O00G C00N C00L -173.0(5) . . . . ?
C019 O00H C013 C00W 172.8(5) . . . . ?
C01A O00J C016 C01E -162.2(6) . . . . ?
C01B O00I C017 C00X 172.8(5) . . . . ?
C01C C00S C010 Fe03 126(3) . . . . ?
C01C C00S C010 C012 -175(3) . . . . ?
C01C C00S C010 C01G 6(5) . . . . ?
C01D C01F C01J C01M -14.0(14) . . . . ?
C01D O01H C01M C01J 18(2) . . . . ?
C01E O00K C015 C00Z -173.4(6) . . . . ?
C01F C01D O01H C01M -26.7(16) . . . . ?
C01F C01J C01M O01H -1.5(19) . . . . ?
C01G C010 C012 Fe03 121(3) . . . . ?
C01G C010 C012 C00O -178(3) . . . . ?
C01G C010 C012 C01I 1(5) . . . . ?
O01H C01D C01F C01J 25.7(14) . . . . ?
C1 O00B C2 C00V -151.4(5) . . . . ?
C2 O00B C1 C00T 166.9(4) . . . . ?
O2 C3 C4 C5 -6(2) . . . . ?
C3 O2 C6 C5 -19(3) . . . . ?
C3 C4 C5 C6 -6(3) . . . . ?
C4 C5 C6 O2 14(2) . . . . ?
C6 O2 C3 C4 15(2) . . . . ?
C00P C7 C8 Fe03 -61.5(14) . . . . ?
C00P C7 C8 C0 -3(2) . . . . ?
C00P C7 C8 C12 179.4(18) . . . . ?
C7 C00P C10 Fe03 58.9(13) . . . . ?
C7 C00P C10 C0 -1(2) . . . . ?
C7 C00P C10 C14 -177.7(18) . . . . ?
C7 C8 C0 Fe03 -58.8(16) . . . . ?
C7 C8 C0 C10 2(2) . . . . ?
C7 C8 C0 C13 177.5(19) . . . . ?
C8 C0 C10 Fe03 -60.7(13) . . . . ?
C8 C0 C10 C00P -1(2) . . . . ?
C8 C0 C10 C14 176.2(17) . . . . ?
C9 C7 C8 Fe03 122(3) . . . . ?
C9 C7 C8 C0 -179(2) . . . . ?
C9 C7 C8 C12 3(4) . . . . ?
C10 C00P C7 Fe03 -59.5(12) . . . . ?
C10 C00P C7 C8 2(2) . . . . ?
C10 C00P C7 C9 179(2) . . . . ?
C11 C00P C7 Fe03 121.2(16) . . . . ?
C11 C00P C7 C8 -177.3(17) . . . . ?
C11 C00P C7 C9 -1(4) . . . . ?
C11 C00P C10 Fe03 -121.8(15) . . . . ?
C11 C00P C10 C0 178.6(15) . . . . ?
C11 C00P C10 C14 2(3) . . . . ?
C12 C8 C0 Fe03 119(2) . . . . ?
C12 C8 C0 C10 -179.9(18) . . . . ?
C12 C8 C0 C13 -4(3) . . . . ?
C13 C0 C10 Fe03 124(2) . . . . ?
C13 C0 C10 C00P -176.0(18) . . . . ?
C13 C0 C10 C14 1(3) . . . . ?
O1 C15 C16 C17 -39(6) . . . . ?
C15 O1 C18 C17 -59(6) . . . . ?
C15 C16 C17 C18 1(6) . . . . ?
C16 C17 C18 O1 37(7) . . . . ?
C18 O1 C15 C16 59(6) . . . . ?
O2A C6A C5A C4A -27(3) . . . . ?
O2A C3A C4A C5A -74(2) . . . . ?
C6A O2A C3A C4A 58(3) . . . . ?
C6A C5A C4A C3A 60(3) . . . . ?
C3A O2A C6A C5A -17(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.085
_oxdiff_exptl_absorpt_empirical_full_min 0.916

_vrf_PLAT430_abs_ana_det         
;
PROBLEM: Short Inter D...A Contact  O00G     ..O1       .       2.66 Ang.  
RESPONSE: This interaction occurs between the main part and the 10% disordered
 part.
;
_vrf_PLAT910_abs_ana_det         
;
PROBLEM: Missing FCF Reflection(s) Below Theta(Min)[Deg]=       3.44 Note  
RESPONSE: Strong contaminating powder rings rendered the low-resolution data 
unreliable. Therefore, reflections in this area were omitted.
;
####################################################################### 
# 
# 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_dk07
_database_code_depnum_ccdc_archive 'CCDC 2479898'
loop_
_audit_author_name
_audit_author_address
'Manfred Scheer'
;University of Regensburg
Germany
;
_audit_update_record             
;
2025-08-12 deposited with the CCDC.	2025-11-12 downloaded from the CCDC.
;
_audit_creation_date             2025-08-10
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_chemical_formula_moiety         'C36 H62 Fe2 K4 O4 P10 S4'
_chemical_formula_sum            'C36 H62 Fe2 K4 O4 P10 S4'
_chemical_formula_weight         1264.977
_chemical_oxdiff_formula         C24H41.3Fe1.3K2.7O2.7P6.7S2.7
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.01788 0.00908 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Fe -1.13125 3.15233 11.76950 7.35730 3.52220 2.30450 4.76110 0.30720 15.35350
76.88050 1.03690 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
K 0.38695 1.06752 8.21860 7.43980 1.05190 0.86590 12.79490 0.77480 213.18700
41.68410 1.42280 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
O 0.04960 0.03234 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
P 0.29730 0.43501 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11490 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
S 0.33376 0.55840 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.86690 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   11.6217(3)
_cell_length_b                   15.4648(4)
_cell_length_c                   18.2721(5)
_cell_angle_alpha                67.695(2)
_cell_angle_beta                 79.084(2)
_cell_angle_gamma                69.783(2)
_cell_volume                     2844.69(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    21616
_cell_measurement_temperature    126(6)
_cell_measurement_theta_max      66.4380
_cell_measurement_theta_min      4.0310
_exptl_absorpt_coefficient_mu    11.029
_exptl_absorpt_correction_T_max  0.534
_exptl_absorpt_correction_T_min  0.147
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'brownish green'
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_description       plate
_exptl_crystal_F_000             1314.546
_exptl_crystal_size_max          0.3444
_exptl_crystal_size_mid          0.1284
_exptl_crystal_size_min          0.0728
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_av_unetI/netI     0.0308
_diffrn_reflns_Laue_measured_fraction_full 0.9920
_diffrn_reflns_Laue_measured_fraction_max 0.9920
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            48722
_diffrn_reflns_point_group_measured_fraction_full 0.9920
_diffrn_reflns_point_group_measured_fraction_max 0.9920
_diffrn_reflns_theta_full        66.7383
_diffrn_reflns_theta_max         66.74
_diffrn_reflns_theta_min         4.06
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      126(6)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2548
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.9920
_diffrn_measured_fraction_theta_max 0.9920
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   12.00   92.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -       41.2837 -125.0000   90.0000 80

#__ type_ start__ end____ width___ exp.time_
  2 omega   15.00  109.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -       41.2837   38.0000  -90.0000 94

#__ type_ start__ end____ width___ exp.time_
  3 omega  -38.00   55.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -       41.2837  -19.0000   90.0000 93

#__ type_ start__ end____ width___ exp.time_
  4 omega   77.00  128.00   1.0000   75.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -92.0000  -35.4508 51

#__ type_ start__ end____ width___ exp.time_
  5 omega   13.00   44.00   1.0000   75.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -93.0000   25.2590 31

#__ type_ start__ end____ width___ exp.time_
  6 omega   51.00   76.00   1.0000   75.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -93.0000   25.2590 25

#__ type_ start__ end____ width___ exp.time_
  7 omega   90.00  121.00   1.0000   75.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -90.0000  104.7138 31

#__ type_ start__ end____ width___ exp.time_
  8 omega   20.00   68.00   1.0000   75.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -61.0000  -90.0000 48

#__ type_ start__ end____ width___ exp.time_
  9 omega   72.00  119.00   1.0000   75.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -61.0000  -90.0000 47

#__ type_ start__ end____ width___ exp.time_
 10 omega   71.00   97.00   1.0000   75.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   45.0000   60.0000 26

#__ type_ start__ end____ width___ exp.time_
 11 omega  107.00  153.00   1.0000   75.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   45.0000   60.0000 46

#__ type_ start__ end____ width___ exp.time_
 12 omega   19.00  121.00   1.0000   75.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -61.0000   30.0000 102

#__ type_ start__ end____ width___ exp.time_
 13 omega   76.00  153.00   1.0000   75.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   30.0000  150.0000 77

#__ type_ start__ end____ width___ exp.time_
 14 omega   90.00  133.00   1.0000   75.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -93.0000   25.2590 43

#__ type_ start__ end____ width___ exp.time_
 15 omega   20.00   56.00   1.0000   75.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -90.0000  104.7138 36

#__ type_ start__ end____ width___ exp.time_
 16 omega   79.00  111.00   1.0000   75.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  111.0000  -60.0000 32

#__ type_ start__ end____ width___ exp.time_
 17 omega  135.00  168.00   1.0000   75.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  111.0000  -60.0000 33

#__ type_ start__ end____ width___ exp.time_
 18 omega   33.00   75.00   1.0000   75.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -45.0000   90.0000 42

#__ type_ start__ end____ width___ exp.time_
 19 omega    9.00   63.00   1.0000   75.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -92.0000  -35.4508 54

#__ type_ start__ end____ width___ exp.time_
 20 omega   15.00  155.00   1.0000   75.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -15.0000  120.0000 140

#__ type_ start__ end____ width___ exp.time_
 21 omega   23.00   94.00   1.0000   75.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -61.0000 -150.0000 71

#__ type_ start__ end____ width___ exp.time_
 22 omega   16.00   43.00   1.0000   75.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000 -111.0000   60.0000 27

#__ type_ start__ end____ width___ exp.time_
 23 omega   53.00   80.00   1.0000   75.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000 -111.0000   60.0000 27

#__ type_ start__ end____ width___ exp.time_
 24 omega   10.00  131.00   1.0000   75.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -93.0000 -142.6539 121

#__ type_ start__ end____ width___ exp.time_
 25 omega    8.00  120.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -       41.2837   77.0000  -30.0000 112

#__ type_ start__ end____ width___ exp.time_
 26 omega   -3.00   96.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -       41.2837 -125.0000  -90.0000 99

#__ type_ start__ end____ width___ exp.time_
 27 omega   12.00  115.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -       41.2837   57.0000   90.0000 103

#__ type_ start__ end____ width___ exp.time_
 28 omega    8.00  120.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -       41.2837   77.0000  150.0000 112

#__ type_ start__ end____ width___ exp.time_
 29 omega   15.00   90.00   1.0000   75.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000 -111.0000  -60.0000 75

#__ type_ start__ end____ width___ exp.time_
 30 omega   60.00  172.00   1.0000   75.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   77.0000    0.0000 112

#__ type_ start__ end____ width___ exp.time_
 31 omega   63.00  168.00   1.0000   75.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   61.0000  -60.0000 105

#__ type_ start__ end____ width___ exp.time_
 32 omega   60.00  172.00   1.0000   75.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   77.0000 -120.0000 112

#__ type_ start__ end____ width___ exp.time_
 33 omega   63.00  171.00   1.0000   75.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   30.0000 -120.0000 108

#__ type_ start__ end____ width___ exp.time_
 34 omega   60.00  172.00   1.0000   75.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   77.0000  -30.0000 112

#__ type_ start__ end____ width___ exp.time_
 35 omega   60.00  172.00   1.0000   75.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   77.0000  150.0000 112

#__ type_ start__ end____ width___ exp.time_
 36 omega   60.00  146.00   1.0000   75.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   77.0000  120.0000 86

#__ type_ start__ end____ width___ exp.time_
 37 omega   63.00  168.00   1.0000   75.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   61.0000   90.0000 105
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0696705000
_diffrn_orient_matrix_UB_12      0.0197309000
_diffrn_orient_matrix_UB_13      0.0528836000
_diffrn_orient_matrix_UB_21      -0.1051907000
_diffrn_orient_matrix_UB_22      -0.0088194000
_diffrn_orient_matrix_UB_23      0.0652188000
_diffrn_orient_matrix_UB_31      0.0642334000
_diffrn_orient_matrix_UB_32      -0.1108334000
_diffrn_orient_matrix_UB_33      0.0359472000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              13
_reflns_limit_h_min              -13
_reflns_limit_k_max              18
_reflns_limit_k_min              -16
_reflns_limit_l_max              21
_reflns_limit_l_min              0
_reflns_number_gt                9247
_reflns_number_total             10009
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-alpha (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.6228
_refine_diff_density_min         -0.3221
_refine_diff_density_rms         0.0719
_refine_ls_d_res_high            0.8391
_refine_ls_d_res_low             10.8812
_refine_ls_goodness_of_fit_ref   1.0382
_refine_ls_matrix_type           full
_refine_ls_number_constraints    108
_refine_ls_number_parameters     593
_refine_ls_number_reflns         10009
_refine_ls_number_restraints     66
_refine_ls_R_factor_all          0.0328
_refine_ls_R_factor_gt           0.0295
_refine_ls_restrained_S_all      1.0346
_refine_ls_shift/su_max          0.0009
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0392P)²+1.1674P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0725
_refine_ls_wR_factor_ref         0.0745
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C23 \\sim C26 \\sim C22 \\sim C25 \\sim C21 \\sim C24: within 1.7A with sigma
of 0.005 and sigma for terminal atoms of 0.005 within 1.7A
3. Others
 Fixed Sof: H8aa(0.6) H8ab(0.6) H8bc(0.4) H8bd(0.4) H20a(0.6) H20b(0.6)
 H20c(0.4) H20d(0.4) H6aa(0.6) H6ab(0.6) H6bc(0.4) H6bd(0.4) C7(0.6) H7a(0.6)
 H7b(0.6) C22(0.6) H22a(0.6) H22b(0.6) C23(0.6) H23a(0.6) H23b(0.6) C21(0.6)
 H21a(0.6) H21b(0.6) C9(0.4) H9a(0.4) H9b(0.4) C24(0.4) H24a(0.4) H24b(0.4)
 C26(0.4) H26a(0.4) H26b(0.4) C25(0.4) H25a(0.4) H25b(0.4)
4.a Secondary CH2 refined with riding coordinates:
 C8(H8aa,H8ab), C8(H8bc,H8bd), C27(H27a,H27b), C30(H30a,H30b), C29(H29a,H29b),
 C28(H28a,H28b), C5(H5a,H5b), C20(H20a,H20b), C3(H3a,H3b), C6(H6aa,H6ab),
 C6(H6bc,H6bd), C2(H2a,H2b), C1(H1a,H1b), C7(H7a,H7b), C4(H4a,H4b), C22(H22a,
 H22b), C23(H23a,H23b), C21(H21a,H21b), C9(H9a,H9b), C24(H24a,H24b), C26(H26a,
 H26b), C25(H25a,H25b)
4.b Idealised Me refined as rotating group:
 C19(H19a,H19b,H19c), C40(H40a,H40b,H40c), C39(H39a,H39b,H39c), C36(H36a,H36b,
 H36c), C18(H18a,H18b,H18c), C38(H38a,H38b,H38c), C37(H37a,H37b,H37c), C15(H15a,
 H15b,H15c), C17(H17a,H17b,H17c), C16(H16a,H16b,H16c)
;
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
Fe2 Fe 0.94497(3) 0.77316(2) 0.65595(2) 0.02028(8) Uani 1.000000
Fe1 Fe 0.65746(3) 0.18668(2) 0.85000(2) 0.02175(8) Uani 1.000000
K3 K 1.05620(4) 0.63651(3) 0.39018(3) 0.02467(11) Uani 1.000000
K1 K 0.63684(4) 0.43165(3) 0.45324(3) 0.02471(11) Uani 1.000000
K4 K 0.76046(4) 0.66095(4) 0.26371(3) 0.02637(11) Uani 1.000000
K2 K 0.66540(4) 0.56352(4) 0.72977(3) 0.02820(11) Uani 1.000000
S4 S 0.95300(5) 0.46835(4) 0.73470(3) 0.02429(12) Uani 1.000000
S3 S 1.13168(5) 0.49256(4) 0.56617(3) 0.02099(11) Uani 1.000000
S1 S 0.63765(5) 0.47381(4) 0.61143(3) 0.02288(11) Uani 1.000000
S2 S 0.49131(5) 0.31809(4) 0.62148(3) 0.02582(12) Uani 1.000000
P6 P 1.02429(5) 0.56117(4) 0.64068(3) 0.01884(11) Uani 1.000000
P1 P 0.59686(5) 0.34845(4) 0.67900(3) 0.01945(11) Uani 1.000000
P7 P 0.87330(5) 0.69431(4) 0.59713(3) 0.02145(12) Uani 1.000000
P2 P 0.50864(5) 0.33406(4) 0.79789(3) 0.02233(12) Uani 1.000000
P10 P 1.11214(5) 0.63335(4) 0.68582(3) 0.02374(12) Uani 1.000000
P5 P 0.75272(5) 0.21889(4) 0.72380(3) 0.02450(12) Uani 1.000000
P8 P 0.96699(6) 0.79615(4) 0.52040(3) 0.02682(13) Uani 1.000000
P9 P 1.13137(5) 0.75447(4) 0.58158(4) 0.02729(13) Uani 1.000000
P3 P 0.64740(6) 0.33537(4) 0.85887(3) 0.02911(13) Uani 1.000000
P4 P 0.81577(5) 0.25811(5) 0.80624(4) 0.03028(14) Uani 1.000000
O3 O 0.83730(16) 0.78426(12) 0.30975(11) 0.0345(4) Uani 1.000000
O2 O 0.52140(16) 0.72857(13) 0.63203(11) 0.0396(4) Uani 1.000000
O4 O 0.83278(17) 0.69183(15) 0.10920(11) 0.0420(4) Uani 1.000000
O1 O 0.47742(18) 0.62044(17) 0.82983(14) 0.0508(5) Uani 1.000000
C31 C 0.7786(2) 0.87010(17) 0.67541(15) 0.0274(5) Uani 1.000000
C32 C 0.8723(2) 0.91705(17) 0.65489(15) 0.0306(5) Uani 1.000000
C10 C 0.5443(2) 0.09555(16) 0.89542(14) 0.0270(5) Uani 1.000000
C35 C 0.8098(2) 0.78762(18) 0.74630(14) 0.0296(5) Uani 1.000000
C33 C 0.9600(2) 0.8641(2) 0.71265(16) 0.0344(6) Uani 1.000000
C11 C 0.5691(2) 0.12199(17) 0.95611(13) 0.0287(5) Uani 1.000000
C8 C 0.7489(2) 0.8039(2) 0.37294(16) 0.0372(6) Uani 1.000000
H8aa H 0.7841(2) 0.7650(2) 0.42510(16) 0.0446(7) Uiso 0.600000
H8ab H 0.6740(2) 0.7876(2) 0.37239(16) 0.0446(7) Uiso 0.600000
H8bc H 0.7905(2) 0.8024(2) 0.41617(16) 0.0446(7) Uiso 0.400000
H8bd H 0.7041(2) 0.7545(2) 0.39489(16) 0.0446(7) Uiso 0.400000
C34 C 0.9215(2) 0.78446(19) 0.76893(15) 0.0347(6) Uani 1.000000
C14 C 0.6570(3) 0.04610(18) 0.86294(16) 0.0372(6) Uani 1.000000
C27 C 0.4090(2) 0.7982(2) 0.64716(17) 0.0401(6) Uani 1.000000
H27a H 0.4184(2) 0.8211(2) 0.68889(17) 0.0482(7) Uiso 1.000000
H27b H 0.3413(2) 0.7683(2) 0.66482(17) 0.0482(7) Uiso 1.000000
C30 C 0.5461(2) 0.7519(2) 0.54749(16) 0.0365(6) Uani 1.000000
H30a H 0.5619(2) 0.6931(2) 0.53301(16) 0.0439(7) Uiso 1.000000
H30b H 0.6192(2) 0.7754(2) 0.52968(16) 0.0439(7) Uiso 1.000000
C12 C 0.7004(2) 0.0868(2) 0.96152(15) 0.0389(6) Uani 1.000000
C29 C 0.4343(3) 0.8307(2) 0.50920(18) 0.0431(6) Uani 1.000000
H29a H 0.4569(3) 0.8759(2) 0.45757(18) 0.0518(8) Uiso 1.000000
H29b H 0.3751(3) 0.8024(2) 0.50138(18) 0.0518(8) Uiso 1.000000
C28 C 0.3826(2) 0.8823(2) 0.57016(18) 0.0407(6) Uani 1.000000
H28a H 0.2933(2) 0.9159(2) 0.56618(18) 0.0488(7) Uiso 1.000000
H28b H 0.4251(2) 0.9305(2) 0.56390(18) 0.0488(7) Uiso 1.000000
C13 C 0.7534(2) 0.04050(19) 0.90419(18) 0.0438(7) Uani 1.000000
C19 C 0.4197(3) 0.1129(2) 0.87127(18) 0.0425(7) Uani 1.000000
H19a H 0.3607(5) 0.1685(10) 0.8849(12) 0.0637(10) Uiso 1.000000
H19b H 0.4235(5) 0.1274(16) 0.8139(3) 0.0637(10) Uiso 1.000000
H19c H 0.3934(9) 0.0542(6) 0.8992(10) 0.0637(10) Uiso 1.000000
C40 C 0.6640(2) 0.9043(2) 0.63277(19) 0.0429(7) Uani 1.000000
H40a H 0.6809(6) 0.9369(14) 0.5761(3) 0.0643(10) Uiso 1.000000
H40b H 0.6372(12) 0.8478(3) 0.6401(11) 0.0643(10) Uiso 1.000000
H40c H 0.5991(6) 0.9504(12) 0.6542(9) 0.0643(10) Uiso 1.000000
C39 C 0.8720(3) 1.0104(2) 0.58771(19) 0.0474(7) Uani 1.000000
H39a H 0.9562(4) 1.0141(8) 0.5737(9) 0.0711(11) Uiso 1.000000
H39b H 0.839(2) 1.0117(8) 0.5417(5) 0.0711(11) Uiso 1.000000
H39c H 0.8209(17) 1.0664(2) 0.6038(5) 0.0711(11) Uiso 1.000000
C36 C 0.7328(3) 0.7219(2) 0.79291(19) 0.0469(7) Uani 1.000000
H36a H 0.6667(13) 0.7330(12) 0.7611(5) 0.0704(11) Uiso 1.000000
H36b H 0.7842(5) 0.6533(2) 0.8065(12) 0.0704(11) Uiso 1.000000
H36c H 0.6973(17) 0.7362(12) 0.8416(7) 0.0704(11) Uiso 1.000000
C18 C 0.4742(3) 0.1719(2) 1.00655(17) 0.0467(7) Uani 1.000000
H18a H 0.5121(5) 0.2018(15) 1.0303(11) 0.0700(11) Uiso 1.000000
H18b H 0.4085(11) 0.2228(12) 0.9739(3) 0.0700(11) Uiso 1.000000
H18c H 0.4398(15) 0.1238(4) 1.0487(8) 0.0700(11) Uiso 1.000000
C38 C 1.0711(3) 0.8911(3) 0.7154(2) 0.0571(9) Uani 1.000000
H38a H 1.1361(9) 0.8316(4) 0.7408(14) 0.0856(14) Uiso 1.000000
H38b H 1.1004(15) 0.9237(18) 0.6613(3) 0.0856(14) Uiso 1.000000
H38c H 1.0493(7) 0.9355(16) 0.7458(14) 0.0856(14) Uiso 1.000000
C5 C 0.8537(3) 0.8759(2) 0.2564(2) 0.0564(9) Uani 1.000000
H5a H 0.8629(3) 0.8779(2) 0.2008(2) 0.0676(10) Uiso 1.000000
H5b H 0.9282(3) 0.8846(2) 0.2678(2) 0.0676(10) Uiso 1.000000
C20 C 0.3721(3) 0.5936(3) 0.8258(2) 0.0567(8) Uani 1.000000
H20a H 0.3124(3) 0.6490(3) 0.7899(2) 0.0680(10) Uiso 0.600000
H20b H 0.3968(3) 0.5365(3) 0.8078(2) 0.0680(10) Uiso 0.600000
H20c H 0.325(9) 0.662(8) 0.830(6) 0.0680(10) Uiso 0.400000
H20d H 0.420(9) 0.546(7) 0.778(6) 0.0680(10) Uiso 0.400000
C3 C 1.0298(3) 0.6874(3) 0.0469(2) 0.0645(10) Uani 1.000000
H3a H 1.0936(3) 0.6751(3) 0.0817(2) 0.0774(12) Uiso 1.000000
H3b H 1.0564(3) 0.7192(3) -0.0088(2) 0.0774(12) Uiso 1.000000
C37 C 0.9833(3) 0.7130(3) 0.84254(18) 0.0570(9) Uani 1.000000
H37a H 0.968(2) 0.6502(6) 0.8558(9) 0.0855(13) Uiso 1.000000
H37b H 1.0720(4) 0.7036(15) 0.8337(5) 0.0855(13) Uiso 1.000000
H37c H 0.9505(18) 0.7385(9) 0.8863(4) 0.0855(13) Uiso 1.000000
C15 C 0.6714(4) 0.0036(2) 0.7993(2) 0.0657(11) Uani 1.000000
H15a H 0.6079(17) 0.0451(12) 0.7616(10) 0.0986(17) Uiso 1.000000
H15b H 0.7528(11) 0.000(2) 0.7715(12) 0.0986(17) Uiso 1.000000
H15c H 0.663(3) -0.0625(9) 0.8232(3) 0.0986(17) Uiso 1.000000
C6 C 0.7413(3) 0.9553(2) 0.2689(2) 0.0559(8) Uani 1.000000
H6aa H 0.6716(3) 0.9632(2) 0.2406(2) 0.0671(10) Uiso 0.600000
H6ab H 0.7579(3) 1.0189(2) 0.2526(2) 0.0671(10) Uiso 0.600000
H6bc H 0.6950(3) 0.9907(2) 0.2205(2) 0.0671(10) Uiso 0.400000
H6bd H 0.7640(3) 1.0029(2) 0.2830(2) 0.0671(10) Uiso 0.400000
C2 C 1.0060(3) 0.5934(3) 0.05721(19) 0.0627(10) Uani 1.000000
H2a H 1.0551(3) 0.5377(3) 0.09922(19) 0.0752(12) Uiso 1.000000
H2b H 1.0271(3) 0.5789(3) 0.00714(19) 0.0752(12) Uiso 1.000000
C17 C 0.7676(4) 0.0948(3) 1.0197(2) 0.0716(12) Uani 1.000000
H17a H 0.8460(14) 0.106(2) 0.9944(6) 0.1075(18) Uiso 1.000000
H17b H 0.7177(13) 0.1498(15) 1.0374(15) 0.1075(18) Uiso 1.000000
H17c H 0.783(3) 0.0339(10) 1.0655(9) 0.1075(18) Uiso 1.000000
C1 C 0.8719(4) 0.6111(3) 0.0802(2) 0.0637(9) Uani 1.000000
H1a H 0.8567(4) 0.5520(3) 0.1219(2) 0.0765(11) Uiso 1.000000
H1b H 0.8262(4) 0.6274(3) 0.0338(2) 0.0765(11) Uiso 1.000000
C16 C 0.8887(3) -0.0082(3) 0.8893(3) 0.0826(15) Uani 1.000000
H16a H 0.9088(7) 0.007(2) 0.8321(3) 0.124(2) Uiso 1.000000
H16b H 0.9375(3) 0.017(2) 0.9103(19) 0.124(2) Uiso 1.000000
H16c H 0.9076(8) -0.0793(4) 0.9158(19) 0.124(2) Uiso 1.000000
C7 C 0.7192(5) 0.9132(4) 0.3571(4) 0.0497(13) Uani 0.600000
H7a H 0.7739(5) 0.9256(4) 0.3849(4) 0.0596(16) Uiso 0.600000
H7b H 0.6327(5) 0.9415(4) 0.3742(4) 0.0596(16) Uiso 0.600000
C4 C 0.9104(4) 0.7486(3) 0.0697(3) 0.0935(17) Uani 1.000000
H4a H 0.8725(4) 0.8010(3) 0.0218(3) 0.112(2) Uiso 1.000000
H4b H 0.9229(4) 0.7799(3) 0.1046(3) 0.112(2) Uiso 1.000000
C22 C 0.3207(6) 0.6624(6) 0.9234(4) 0.0721(13) Uani 0.600000
H22a H 0.3164(6) 0.6547(6) 0.9801(4) 0.0865(16) Uiso 0.600000
H22b H 0.2515(6) 0.7192(6) 0.8978(4) 0.0865(16) Uiso 0.600000
C23 C 0.4420(6) 0.6752(6) 0.8826(4) 0.0639(13) Uani 0.600000
H23a H 0.5043(6) 0.6501(6) 0.9218(4) 0.0767(16) Uiso 0.600000
H23b H 0.4333(6) 0.7453(6) 0.8527(4) 0.0767(16) Uiso 0.600000
C21 C 0.3178(9) 0.5674(9) 0.9140(6) 0.0719(17) Uani 0.600000
H21a H 0.3716(9) 0.5072(9) 0.9500(6) 0.086(2) Uiso 0.600000
H21b H 0.2336(9) 0.5626(9) 0.9199(6) 0.086(2) Uiso 0.600000
C9 C 0.6646(8) 0.9012(6) 0.3378(5) 0.0462(18) Uani 0.400000
H9a H 0.6337(8) 0.9354(6) 0.3770(5) 0.055(2) Uiso 0.400000
H9b H 0.5937(8) 0.8970(6) 0.3180(5) 0.055(2) Uiso 0.400000
C24 C 0.3341(14) 0.5482(14) 0.8998(9) 0.0669(18) Uani 0.400000
H24a H 0.3667(14) 0.4764(14) 0.9121(9) 0.080(2) Uiso 0.400000
H24b H 0.2432(14) 0.5665(14) 0.9045(9) 0.080(2) Uiso 0.400000
C26 C 0.4912(10) 0.6009(11) 0.9135(6) 0.0745(17) Uani 0.400000
H26a H 0.5657(10) 0.5453(11) 0.9322(6) 0.089(2) Uiso 0.400000
H26b H 0.4989(10) 0.6593(11) 0.9201(6) 0.089(2) Uiso 0.400000
C25 C 0.3782(9) 0.5765(10) 0.9601(6) 0.0729(15) Uani 0.400000
H25a H 0.3170(9) 0.6338(10) 0.9713(6) 0.0875(18) Uiso 0.400000
H25b H 0.3984(9) 0.5210(10) 1.0104(6) 0.0875(18) Uiso 0.400000


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
Fe2 P7 2.3176(6) . ?
Fe2 P10 2.3129(6) . ?
Fe2 P8 2.3410(7) . ?
Fe2 P9 2.3180(7) . ?
Fe2 C31 2.062(2) . ?
Fe2 C32 2.083(2) . ?
Fe2 C35 2.073(2) . ?
Fe2 C33 2.103(2) . ?
Fe2 C34 2.096(2) . ?
Fe1 P2 2.3118(6) . ?
Fe1 P5 2.3095(6) . ?
Fe1 P3 2.3275(7) . ?
Fe1 P4 2.3285(7) . ?
Fe1 C10 2.094(2) . ?
Fe1 C11 2.073(2) . ?
Fe1 C14 2.097(2) . ?
Fe1 C12 2.061(2) . ?
Fe1 C13 2.076(3) . ?
K3 K3 4.9602(9) 2_766 ?
K3 K1 4.5827(7) 2_766 ?
K3 K2 4.5149(7) 2_766 ?
K3 S4 3.2968(7) 2_766 ?
K3 S3 3.2453(7) 2_766 ?
K3 S3 3.2172(7) . ?
K3 S1 3.3725(7) 2_766 ?
K3 P6 3.7449(7) 2_766 ?
K3 P5 3.5236(7) 2_766 ?
K3 P8 3.8194(8) . ?
K3 P4 3.6006(8) 2_766 ?
K3 O3 2.9499(18) . ?
K1 K1 3.6800(9) 2_666 ?
K1 S3 3.2000(7) 2_766 ?
K1 S1 3.1977(7) . ?
K1 S1 3.2562(7) 2_666 ?
K1 S2 3.3735(7) . ?
K1 S2 3.4404(8) 2_666 ?
K1 P1 3.8267(7) 2_666 ?
K1 P10 3.6169(7) 2_766 ?
K1 P9 3.3657(7) 2_766 ?
K4 S4 3.2371(7) 2_766 ?
K4 S3 3.2691(7) 2_766 ?
K4 S2 3.2563(7) 2_666 ?
K4 P6 3.5029(7) 2_766 ?
K4 P2 3.4863(7) 2_666 ?
K4 O3 2.7965(18) . ?
K4 O4 2.6945(19) . ?
K2 S4 3.1558(7) . ?
K2 S1 3.0912(7) . ?
K2 P7 3.6388(7) . ?
K2 P3 3.4731(8) . ?
K2 O2 2.6880(18) . ?
K2 O1 2.696(2) . ?
K2 H36b 3.06(2) . ?
S4 P6 2.0272(7) . ?
S3 P6 2.0187(7) . ?
S1 P1 2.0258(7) . ?
S2 P1 2.0224(7) . ?
P6 P7 2.1770(7) . ?
P6 P10 2.1849(7) . ?
P1 P2 2.1834(7) . ?
P1 P5 2.1849(8) . ?
P7 P8 2.1361(8) . ?
P2 P3 2.1361(8) . ?
P10 P9 2.1462(8) . ?
P5 P4 2.1431(8) . ?
P8 P9 2.1738(8) . ?
P3 P4 2.1737(9) . ?
O3 C8 1.443(3) . ?
O3 C5 1.437(3) . ?
O2 C27 1.435(3) . ?
O2 C30 1.442(3) . ?
O4 C1 1.437(4) . ?
O4 C4 1.387(4) . ?
O1 C20 1.445(4) . ?
O1 C23 1.430(6) . ?
O1 C26 1.471(10) . ?
C31 C32 1.427(3) . ?
C31 C35 1.428(4) . ?
C31 C40 1.501(4) . ?
C32 C33 1.414(4) . ?
C32 C39 1.498(4) . ?
C10 C11 1.424(3) . ?
C10 C14 1.418(4) . ?
C10 C19 1.499(4) . ?
C35 C34 1.415(4) . ?
C35 C36 1.497(4) . ?
C33 C34 1.421(4) . ?
C33 C38 1.502(4) . ?
C11 C12 1.440(4) . ?
C11 C18 1.493(4) . ?
C8 H8aa 0.9900 . ?
C8 H8ab 0.9900 . ?
C8 H8bc 0.9900 . ?
C8 H8bd 0.9900 . ?
C8 C7 1.524(6) . ?
C8 C9 1.457(9) . ?
C34 C37 1.495(4) . ?
C14 C13 1.426(4) . ?
C14 C15 1.498(4) . ?
C27 H27a 0.9900 . ?
C27 H27b 0.9900 . ?
C27 C28 1.504(4) . ?
C30 H30a 0.9900 . ?
C30 H30b 0.9900 . ?
C30 C29 1.505(4) . ?
C12 C13 1.418(4) . ?
C12 C17 1.496(4) . ?
C29 H29a 0.9900 . ?
C29 H29b 0.9900 . ?
C29 C28 1.526(4) . ?
C28 H28a 0.9900 . ?
C28 H28b 0.9900 . ?
C13 C16 1.513(4) . ?
C19 H19a 0.9800 . ?
C19 H19b 0.9800 . ?
C19 H19c 0.9800 . ?
C40 H40a 0.9800 . ?
C40 H40b 0.9800 . ?
C40 H40c 0.9800 . ?
C39 H39a 0.9800 . ?
C39 H39b 0.9800 . ?
C39 H39c 0.9800 . ?
C36 H36a 0.9800 . ?
C36 H36b 0.9800 . ?
C36 H36c 0.9800 . ?
C18 H18a 0.9800 . ?
C18 H18b 0.9800 . ?
C18 H18c 0.9800 . ?
C38 H38a 0.9800 . ?
C38 H38b 0.9800 . ?
C38 H38c 0.9800 . ?
C5 H5a 0.9900 . ?
C5 H5b 0.9900 . ?
C5 C6 1.503(5) . ?
C20 H20a 0.9900 . ?
C20 H20b 0.9900 . ?
C20 H20c 1.04(10) . ?
C20 H20d 1.28(10) . ?
C20 C21 1.566(10) . ?
C20 C24 1.336(16) . ?
C3 H3a 0.9900 . ?
C3 H3b 0.9900 . ?
C3 C2 1.509(6) . ?
C3 C4 1.472(5) . ?
C37 H37a 0.9800 . ?
C37 H37b 0.9800 . ?
C37 H37c 0.9800 . ?
C15 H15a 0.9800 . ?
C15 H15b 0.9800 . ?
C15 H15c 0.9800 . ?
C6 H6aa 0.9900 . ?
C6 H6ab 0.9900 . ?
C6 H6bc 0.9900 . ?
C6 H6bd 0.9900 . ?
C6 C7 1.499(7) . ?
C6 C9 1.539(9) . ?
C2 H2a 0.9900 . ?
C2 H2b 0.9900 . ?
C2 C1 1.492(5) . ?
C17 H17a 0.9800 . ?
C17 H17b 0.9800 . ?
C17 H17c 0.9800 . ?
C1 H1a 0.9900 . ?
C1 H1b 0.9900 . ?
C16 H16a 0.9800 . ?
C16 H16b 0.9800 . ?
C16 H16c 0.9800 . ?
C7 H7a 0.9900 . ?
C7 H7b 0.9900 . ?
C4 H4a 0.9900 . ?
C4 H4b 0.9900 . ?
C22 H22a 0.9900 . ?
C22 H22b 0.9900 . ?
C22 C23 1.505(8) . ?
C22 C21 1.555(13) . ?
C23 H23a 0.9900 . ?
C23 H23b 0.9900 . ?
C21 H21a 0.9900 . ?
C21 H21b 0.9900 . ?
C9 H9a 0.9900 . ?
C9 H9b 0.9900 . ?
C24 H24a 0.9900 . ?
C24 H24b 0.9900 . ?
C24 C25 1.551(15) . ?
C26 H26a 0.9900 . ?
C26 H26b 0.9900 . ?
C26 C25 1.506(13) . ?
C25 H25a 0.9900 . ?
C25 H25b 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P10 Fe2 P7 85.90(2) . . ?
P8 Fe2 P7 54.58(2) . . ?
P8 Fe2 P10 93.76(2) . . ?
P9 Fe2 P7 93.22(2) . . ?
P9 Fe2 P10 55.22(2) . . ?
P9 Fe2 P8 55.62(2) . . ?
C31 Fe2 P7 97.88(7) . . ?
C31 Fe2 P10 157.37(7) . . ?
C31 Fe2 P8 106.67(7) . . ?
C31 Fe2 P9 145.90(7) . . ?
C32 Fe2 P7 128.36(7) . . ?
C32 Fe2 P10 145.18(7) . . ?
C32 Fe2 P8 101.63(7) . . ?
C32 Fe2 P9 109.77(7) . . ?
C32 Fe2 C31 40.27(10) . . ?
C35 Fe2 P7 101.25(7) . . ?
C35 Fe2 P10 116.95(7) . . ?
C35 Fe2 P8 140.69(7) . . ?
C35 Fe2 P9 163.23(7) . . ?
C35 Fe2 C31 40.41(10) . . ?
C35 Fe2 C32 67.48(9) . . ?
C33 Fe2 P7 164.76(7) . . ?
C33 Fe2 P10 107.73(7) . . ?
C33 Fe2 P8 128.85(8) . . ?
C33 Fe2 P9 100.15(7) . . ?
C33 Fe2 C31 66.91(9) . . ?
C33 Fe2 C32 39.47(11) . . ?
C33 Fe2 C35 66.82(9) . . ?
C34 Fe2 P7 135.02(8) . . ?
C34 Fe2 P10 94.57(7) . . ?
C34 Fe2 P8 167.79(8) . . ?
C34 Fe2 P9 123.58(8) . . ?
C34 Fe2 C31 67.00(9) . . ?
C34 Fe2 C32 66.64(10) . . ?
C34 Fe2 C35 39.68(10) . . ?
C34 Fe2 C33 39.55(11) . . ?
P5 Fe1 P2 86.01(2) . . ?
P3 Fe1 P2 54.83(2) . . ?
P3 Fe1 P5 94.22(2) . . ?
P4 Fe1 P2 92.93(2) . . ?
P4 Fe1 P5 55.04(2) . . ?
P4 Fe1 P3 55.66(2) . . ?
C10 Fe1 P2 98.66(7) . . ?
C10 Fe1 P5 123.92(7) . . ?
C10 Fe1 P3 133.62(7) . . ?
C10 Fe1 P4 168.30(7) . . ?
C11 Fe1 P2 101.72(7) . . ?
C11 Fe1 P5 162.59(7) . . ?
C11 Fe1 P3 103.00(7) . . ?
C11 Fe1 P4 138.67(7) . . ?
C11 Fe1 C10 39.96(9) . . ?
C14 Fe1 P2 127.66(8) . . ?
C14 Fe1 P5 95.53(7) . . ?
C14 Fe1 P3 170.10(7) . . ?
C14 Fe1 P4 130.03(8) . . ?
C14 Fe1 C10 39.55(10) . . ?
C14 Fe1 C11 67.35(10) . . ?
C12 Fe1 P2 136.27(9) . . ?
C12 Fe1 P5 136.87(8) . . ?
C12 Fe1 P3 104.08(9) . . ?
C12 Fe1 P4 105.12(7) . . ?
C12 Fe1 C10 67.30(10) . . ?
C12 Fe1 C11 40.77(10) . . ?
C12 Fe1 C14 67.34(11) . . ?
C13 Fe1 P2 165.46(8) . . ?
C13 Fe1 P5 101.56(8) . . ?
C13 Fe1 P3 135.61(10) . . ?
C13 Fe1 P4 101.59(8) . . ?
C13 Fe1 C10 66.80(10) . . ?
C13 Fe1 C11 67.74(10) . . ?
C13 Fe1 C14 39.95(12) . . ?
C13 Fe1 C12 40.07(12) . . ?
K2 K3 K1 86.315(12) 2_766 2_766 ?
S4 K3 K1 129.493(17) 2_766 2_766 ?
S4 K3 K2 44.332(12) 2_766 2_766 ?
S3 K3 K1 123.459(16) 2_766 2_766 ?
S3 K3 K1 44.277(12) . 2_766 ?
S3 K3 K2 91.630(15) 2_766 2_766 ?
S3 K3 K2 94.215(15) . 2_766 ?
S3 K3 S4 116.461(19) . 2_766 ?
S3 K3 S4 61.455(15) 2_766 2_766 ?
S1 K3 K1 44.228(12) 2_766 2_766 ?
S1 K3 K2 43.190(12) 2_766 2_766 ?
S1 K3 S4 87.520(17) 2_766 2_766 ?
S1 K3 S3 120.158(19) 2_766 2_766 ?
S1 K3 S3 70.205(15) 2_766 . ?
P6 K3 K1 122.173(15) 2_766 2_766 ?
P6 K3 K2 59.834(12) 2_766 2_766 ?
P6 K3 S4 32.679(13) 2_766 2_766 ?
P6 K3 S3 32.584(13) 2_766 2_766 ?
P6 K3 S3 89.778(16) 2_766 . ?
P6 K3 S1 95.812(16) 2_766 2_766 ?
P5 K3 K1 73.403(13) 2_766 2_766 ?
P5 K3 K2 77.860(14) 2_766 2_766 ?
P5 K3 S4 99.968(18) 2_766 2_766 ?
P5 K3 S3 159.95(2) 2_766 2_766 ?
P5 K3 S3 117.661(18) 2_766 . ?
P5 K3 S1 62.452(15) 2_766 2_766 ?
P5 K3 P6 131.473(18) 2_766 2_766 ?
P8 K3 K1 67.482(13) . 2_766 ?
P8 K3 K2 152.510(16) . 2_766 ?
P8 K3 S4 162.902(19) . 2_766 ?
P8 K3 S3 73.166(15) . . ?
P8 K3 S3 109.364(17) . 2_766 ?
P8 K3 S1 109.421(17) . 2_766 ?
P8 K3 P6 141.687(17) . 2_766 ?
P8 K3 P5 86.445(16) . 2_766 ?
P4 K3 K1 102.688(14) 2_766 2_766 ?
P4 K3 K2 60.876(14) 2_766 2_766 ?
P4 K3 S4 66.565(16) 2_766 2_766 ?
P4 K3 S3 124.983(19) 2_766 2_766 ?
P4 K3 S3 142.443(19) 2_766 . ?
P4 K3 S1 72.630(15) 2_766 2_766 ?
P4 K3 P6 99.202(17) 2_766 2_766 ?
P4 K3 P5 34.993(14) 2_766 2_766 ?
P4 K3 P8 115.357(18) 2_766 . ?
O3 K3 K1 146.30(4) . 2_766 ?
O3 K3 K2 120.82(4) . 2_766 ?
O3 K3 S4 82.22(4) . 2_766 ?
O3 K3 S3 138.95(4) . . ?
O3 K3 S3 78.67(4) . 2_766 ?
O3 K3 S1 150.36(4) . 2_766 ?
O3 K3 P6 90.41(4) . 2_766 ?
O3 K3 P5 91.98(4) . 2_766 ?
O3 K3 P8 81.73(4) . . ?
O3 K3 P4 77.78(4) . 2_766 ?
K1 K1 K3 103.291(17) 2_666 2_766 ?
S3 K1 K3 44.579(12) 2_766 2_766 ?
S1 K1 K3 157.675(17) 2_666 2_766 ?
S1 K1 K3 47.361(12) . 2_766 ?
S1 K1 S3 72.688(16) . 2_766 ?
S1 K1 S3 135.98(2) 2_666 2_766 ?
S2 K1 K3 85.965(14) . 2_766 ?
S2 K1 K3 108.356(15) 2_666 2_766 ?
S2 K1 S3 78.021(16) 2_666 2_766 ?
S2 K1 S3 128.583(19) . 2_766 ?
S2 K1 S1 60.865(15) . . ?
S2 K1 S1 59.601(15) 2_666 2_666 ?
S2 K1 S1 83.249(16) . 2_666 ?
S2 K1 S1 83.054(17) 2_666 . ?
P1 K1 K3 140.076(15) 2_666 2_766 ?
P1 K1 S3 104.101(17) 2_666 2_766 ?
P1 K1 S1 31.964(13) 2_666 2_666 ?
P1 K1 S1 107.852(18) 2_666 . ?
P1 K1 S2 109.809(17) 2_666 . ?
P1 K1 S2 31.753(12) 2_666 2_666 ?
P10 K1 K3 84.167(13) 2_766 2_766 ?
P10 K1 S3 62.563(14) 2_766 2_766 ?
P10 K1 S1 116.576(18) 2_766 2_666 ?
P10 K1 S1 130.148(18) 2_766 . ?
P10 K1 S2 138.44(2) 2_766 . ?
P10 K1 S2 106.799(18) 2_766 2_666 ?
P10 K1 P1 103.438(16) 2_766 2_666 ?
P9 K1 K3 73.222(14) 2_766 2_766 ?
P9 K1 S3 78.684(16) 2_766 2_766 ?
P9 K1 S1 117.29(2) 2_766 . ?
P9 K1 S1 128.33(2) 2_766 2_666 ?
P9 K1 S2 103.092(19) 2_766 . ?
P9 K1 S2 142.28(2) 2_766 2_666 ?
P9 K1 P1 133.020(19) 2_766 2_666 ?
P9 K1 P10 35.571(14) 2_766 2_766 ?
S3 K4 S4 61.834(15) 2_766 2_766 ?
S2 K4 S4 141.23(2) 2_666 2_766 ?
S2 K4 S3 79.761(17) 2_666 2_766 ?
P6 K4 S4 34.723(13) 2_766 2_766 ?
P6 K4 S3 34.468(13) 2_766 2_766 ?
P6 K4 S2 107.917(18) 2_766 2_666 ?
P2 K4 S4 136.77(2) 2_666 2_766 ?
P2 K4 S3 121.800(19) 2_666 2_766 ?
P2 K4 S2 59.914(15) 2_666 2_666 ?
P2 K4 P6 121.189(19) 2_666 2_766 ?
O3 K4 S4 85.69(4) . 2_766 ?
O3 K4 S3 80.44(4) . 2_766 ?
O3 K4 S2 93.45(4) . 2_666 ?
O3 K4 P6 98.20(4) . 2_766 ?
O3 K4 P2 136.81(4) . 2_666 ?
O4 K4 S4 76.05(4) . 2_766 ?
O4 K4 S3 136.67(5) . 2_766 ?
O4 K4 S2 139.63(5) . 2_666 ?
O4 K4 P6 102.96(4) . 2_766 ?
O4 K4 P2 82.05(4) . 2_666 ?
O4 K4 O3 107.35(6) . . ?
S4 K2 K3 46.888(13) . 2_766 ?
S1 K2 K3 48.306(13) . 2_766 ?
S1 K2 S4 95.191(19) . . ?
P7 K2 K3 71.451(13) . 2_766 ?
P7 K2 S4 58.980(15) . . ?
P7 K2 S1 94.864(18) . . ?
P3 K2 K3 78.808(15) . 2_766 ?
P3 K2 S4 85.875(18) . . ?
P3 K2 S1 79.532(17) . . ?
P3 K2 P7 143.96(2) . . ?
O2 K2 K3 115.26(4) . 2_766 ?
O2 K2 S4 133.01(4) . . ?
O2 K2 S1 82.96(4) . . ?
O2 K2 P7 74.33(4) . . ?
O2 K2 P3 138.69(5) . . ?
O1 K2 K3 158.55(5) . 2_766 ?
O1 K2 S4 136.54(5) . . ?
O1 K2 S1 122.05(5) . . ?
O1 K2 P7 129.86(5) . . ?
O1 K2 P3 80.44(5) . . ?
O1 K2 O2 77.77(7) . . ?
H36b K2 K3 112.77(10) . 2_766 ?
H36b K2 S4 66.96(7) . . ?
H36b K2 S1 157.87(19) . . ?
H36b K2 P7 65.1(2) . . ?
H36b K2 P3 110.6(2) . . ?
H36b K2 O2 99.46(16) . . ?
H36b K2 O1 79.72(16) . . ?
K4 S4 K3 82.989(17) 2_766 2_766 ?
K2 S4 K3 88.780(18) . 2_766 ?
K2 S4 K4 170.09(2) . 2_766 ?
P6 S4 K3 85.91(2) . 2_766 ?
P6 S4 K4 79.83(2) . 2_766 ?
P6 S4 K2 105.17(3) . . ?
K1 S3 K3 91.144(17) 2_766 . ?
K1 S3 K3 165.64(2) 2_766 2_766 ?
K4 S3 K3 173.61(2) 2_766 . ?
K4 S3 K3 83.298(17) 2_766 2_766 ?
K4 S3 K1 84.570(17) 2_766 2_766 ?
P6 S3 K3 106.22(3) . . ?
P6 S3 K3 87.45(2) . 2_766 ?
P6 S3 K1 97.79(2) . 2_766 ?
P6 S3 K4 79.12(2) . 2_766 ?
K1 S1 K3 88.412(17) . 2_766 ?
K1 S1 K3 157.71(2) 2_666 2_766 ?
K2 S1 K3 88.504(17) . 2_766 ?
K2 S1 K1 163.40(2) . . ?
K2 S1 K1 111.70(2) . 2_666 ?
P1 S1 K3 93.89(2) . 2_766 ?
P1 S1 K1 90.96(2) . . ?
P1 S1 K1 89.73(2) . 2_666 ?
P1 S1 K2 105.52(3) . . ?
K4 S2 K1 145.19(2) 2_666 . ?
K4 S2 K1 81.032(17) 2_666 2_666 ?
P1 S2 K1 86.12(2) . . ?
P1 S2 K1 84.71(2) . 2_666 ?
P1 S2 K4 100.16(3) . 2_666 ?
K4 P6 K3 73.270(14) 2_766 2_766 ?
S4 P6 K3 61.41(2) . 2_766 ?
S4 P6 K4 65.45(2) . 2_766 ?
S3 P6 K3 59.97(2) . 2_766 ?
S3 P6 K4 66.41(2) . 2_766 ?
S3 P6 S4 111.43(3) . . ?
P7 P6 K3 105.69(2) . 2_766 ?
P7 P6 K4 171.60(3) . 2_766 ?
P7 P6 S4 106.56(3) . . ?
P7 P6 S3 120.63(3) . . ?
P10 P6 K3 160.71(3) . 2_766 ?
P10 P6 K4 87.70(2) . 2_766 ?
P10 P6 S4 108.10(3) . . ?
P10 P6 S3 115.57(3) . . ?
P10 P6 P7 92.66(3) . . ?
S1 P1 K1 58.31(2) . 2_666 ?
S2 P1 K1 63.53(2) . 2_666 ?
S2 P1 S1 110.78(3) . . ?
P2 P1 K1 102.84(2) . 2_666 ?
P2 P1 S1 119.61(3) . . ?
P2 P1 S2 106.57(3) . . ?
P5 P1 K1 164.52(3) . 2_666 ?
P5 P1 S1 116.28(3) . . ?
P5 P1 S2 109.62(3) . . ?
P5 P1 P2 92.37(3) . . ?
K2 P7 Fe2 112.94(2) . . ?
P6 P7 Fe2 90.41(2) . . ?
P6 P7 K2 87.96(2) . . ?
P8 P7 Fe2 63.27(2) . . ?
P8 P7 K2 168.78(3) . . ?
P8 P7 P6 102.39(3) . . ?
K4 P2 Fe1 120.40(2) 2_666 . ?
P1 P2 Fe1 90.50(3) . . ?
P1 P2 K4 90.36(2) . 2_666 ?
P3 P2 Fe1 62.96(2) . . ?
P3 P2 K4 166.95(3) . 2_666 ?
P3 P2 P1 102.40(3) . . ?
K1 P10 Fe2 125.38(2) 2_766 . ?
P6 P10 Fe2 90.34(2) . . ?
P6 P10 K1 83.50(2) . 2_766 ?
P9 P10 Fe2 62.51(2) . . ?
P9 P10 K1 65.82(2) . 2_766 ?
P9 P10 P6 101.58(3) . . ?
K3 P5 Fe1 136.02(2) 2_766 . ?
P1 P5 Fe1 90.52(3) . . ?
P1 P5 K3 87.08(2) . 2_766 ?
P4 P5 Fe1 62.93(2) . . ?
P4 P5 K3 74.47(2) . 2_766 ?
P4 P5 P1 100.97(3) . . ?
K3 P8 Fe2 137.46(2) . . ?
P7 P8 Fe2 62.15(2) . . ?
P7 P8 K3 85.34(2) . . ?
P9 P8 Fe2 61.65(2) . . ?
P9 P8 K3 104.34(3) . . ?
P9 P8 P7 102.81(3) . . ?
K1 P9 Fe2 137.02(3) 2_766 . ?
P10 P9 Fe2 62.27(2) . . ?
P10 P9 K1 78.61(2) . 2_766 ?
P8 P9 Fe2 62.72(2) . . ?
P8 P9 K1 114.76(3) . 2_766 ?
P8 P9 P10 103.68(3) . . ?
K2 P3 Fe1 137.36(2) . . ?
P2 P3 Fe1 62.21(2) . . ?
P2 P3 K2 94.22(3) . . ?
P4 P3 Fe1 62.19(2) . . ?
P4 P3 K2 92.80(3) . . ?
P4 P3 P2 102.62(3) . . ?
K3 P4 Fe1 131.33(2) 2_766 . ?
P5 P4 Fe1 62.03(2) . . ?
P5 P4 K3 70.54(2) . 2_766 ?
P3 P4 Fe1 62.15(2) . . ?
P3 P4 K3 123.64(3) . 2_766 ?
P3 P4 P5 103.80(3) . . ?
K4 O3 K3 97.73(5) . . ?
C8 O3 K3 104.90(14) . . ?
C8 O3 K4 104.59(13) . . ?
C5 O3 K3 116.21(17) . . ?
C5 O3 K4 123.69(19) . . ?
C5 O3 C8 107.8(2) . . ?
C27 O2 K2 131.54(16) . . ?
C30 O2 K2 119.27(14) . . ?
C30 O2 C27 108.78(19) . . ?
C1 O4 K4 119.55(19) . . ?
C4 O4 K4 121.4(3) . . ?
C4 O4 C1 105.8(3) . . ?
C20 O1 K2 111.21(18) . . ?
C23 O1 K2 141.3(3) . . ?
C23 O1 C20 107.2(3) . . ?
C26 O1 K2 123.3(5) . . ?
C26 O1 C20 108.3(4) . . ?
C26 O1 C23 43.2(5) . . ?
C32 C31 Fe2 70.65(13) . . ?
C35 C31 Fe2 70.20(13) . . ?
C35 C31 C32 107.9(2) . . ?
C40 C31 Fe2 127.16(17) . . ?
C40 C31 C32 126.2(2) . . ?
C40 C31 C35 125.9(2) . . ?
C31 C32 Fe2 69.08(13) . . ?
C33 C32 Fe2 71.03(14) . . ?
C33 C32 C31 107.9(2) . . ?
C39 C32 Fe2 128.99(18) . . ?
C39 C32 C31 125.8(2) . . ?
C39 C32 C33 126.2(2) . . ?
C11 C10 Fe1 69.24(12) . . ?
C14 C10 Fe1 70.36(13) . . ?
C14 C10 C11 108.9(2) . . ?
C19 C10 Fe1 128.32(17) . . ?
C19 C10 C11 126.2(2) . . ?
C19 C10 C14 124.9(2) . . ?
C31 C35 Fe2 69.39(13) . . ?
C34 C35 Fe2 71.04(14) . . ?
C34 C35 C31 107.7(2) . . ?
C36 C35 Fe2 129.35(17) . . ?
C36 C35 C31 126.4(2) . . ?
C36 C35 C34 125.7(3) . . ?
C32 C33 Fe2 69.50(13) . . ?
C34 C33 Fe2 69.96(13) . . ?
C34 C33 C32 108.2(2) . . ?
C38 C33 Fe2 128.38(18) . . ?
C38 C33 C32 125.3(3) . . ?
C38 C33 C34 126.4(3) . . ?
C10 C11 Fe1 70.81(12) . . ?
C12 C11 Fe1 69.19(13) . . ?
C12 C11 C10 107.0(2) . . ?
C18 C11 Fe1 127.60(18) . . ?
C18 C11 C10 125.3(2) . . ?
C18 C11 C12 127.6(2) . . ?
H8aa C8 O3 110.65(13) . . ?
H8ab C8 O3 110.65(13) . . ?
H8ab C8 H8aa 108.8 . . ?
H8bc C8 O3 110.52(13) . . ?
H8bc C8 H8aa 33.2 . . ?
H8bc C8 H8ab 132.7 . . ?
H8bd C8 O3 110.52(13) . . ?
H8bd C8 H8aa 78.3 . . ?
H8bd C8 H8ab 33.5 . . ?
H8bd C8 H8bc 108.7 . . ?
C7 C8 O3 105.5(3) . . ?
C7 C8 H8aa 110.7(3) . . ?
C7 C8 H8ab 110.7(3) . . ?
C7 C8 H8bc 79.3(3) . . ?
C7 C8 H8bd 136.7(2) . . ?
C9 C8 O3 106.1(4) . . ?
C9 C8 H8aa 136.0(3) . . ?
C9 C8 H8ab 78.9(4) . . ?
C9 C8 H8bc 110.5(4) . . ?
C9 C8 H8bd 110.5(4) . . ?
C9 C8 C7 34.3(3) . . ?
C35 C34 Fe2 69.28(13) . . ?
C33 C34 Fe2 70.49(14) . . ?
C33 C34 C35 108.4(2) . . ?
C37 C34 Fe2 128.97(19) . . ?
C37 C34 C35 125.3(3) . . ?
C37 C34 C33 126.2(3) . . ?
C10 C14 Fe1 70.08(13) . . ?
C13 C14 Fe1 69.24(15) . . ?
C13 C14 C10 107.6(2) . . ?
C15 C14 Fe1 128.12(19) . . ?
C15 C14 C10 126.0(3) . . ?
C15 C14 C13 126.3(3) . . ?
H27a C27 O2 110.48(14) . . ?
H27b C27 O2 110.48(14) . . ?
H27b C27 H27a 108.7 . . ?
C28 C27 O2 106.3(2) . . ?
C28 C27 H27a 110.48(16) . . ?
C28 C27 H27b 110.48(15) . . ?
H30a C30 O2 110.30(14) . . ?
H30b C30 O2 110.30(13) . . ?
H30b C30 H30a 108.5 . . ?
C29 C30 O2 107.1(2) . . ?
C29 C30 H30a 110.30(16) . . ?
C29 C30 H30b 110.30(16) . . ?
C11 C12 Fe1 70.04(13) . . ?
C13 C12 Fe1 70.53(15) . . ?
C13 C12 C11 108.0(2) . . ?
C17 C12 Fe1 126.7(2) . . ?
C17 C12 C11 125.6(3) . . ?
C17 C12 C13 126.3(3) . . ?
H29a C29 C30 111.40(16) . . ?
H29b C29 C30 111.40(16) . . ?
H29b C29 H29a 109.3 . . ?
C28 C29 C30 101.9(2) . . ?
C28 C29 H29a 111.40(16) . . ?
C28 C29 H29b 111.40(16) . . ?
C29 C28 C27 102.1(2) . . ?
H28a C28 C27 111.35(14) . . ?
H28a C28 C29 111.35(15) . . ?
H28b C28 C27 111.35(16) . . ?
H28b C28 C29 111.35(16) . . ?
H28b C28 H28a 109.2 . . ?
C14 C13 Fe1 70.82(14) . . ?
C12 C13 Fe1 69.40(15) . . ?
C12 C13 C14 108.4(2) . . ?
C16 C13 Fe1 126.2(2) . . ?
C16 C13 C14 125.2(3) . . ?
C16 C13 C12 126.4(3) . . ?
H19a C19 C10 109.5 . . ?
H19b C19 C10 109.5 . . ?
H19b C19 H19a 109.5 . . ?
H19c C19 C10 109.5 . . ?
H19c C19 H19a 109.5 . . ?
H19c C19 H19b 109.5 . . ?
H40a C40 C31 109.5 . . ?
H40b C40 C31 109.5 . . ?
H40b C40 H40a 109.5 . . ?
H40c C40 C31 109.5 . . ?
H40c C40 H40a 109.5 . . ?
H40c C40 H40b 109.5 . . ?
H39a C39 C32 109.5 . . ?
H39b C39 C32 109.5 . . ?
H39b C39 H39a 109.5 . . ?
H39c C39 C32 109.5 . . ?
H39c C39 H39a 109.5 . . ?
H39c C39 H39b 109.5 . . ?
H36a C36 C35 109.5 . . ?
H36b C36 C35 109.5 . . ?
H36b C36 H36a 109.5 . . ?
H36c C36 C35 109.5 . . ?
H36c C36 H36a 109.5 . . ?
H36c C36 H36b 109.5 . . ?
C36 H36b K2 104.1(13) . . ?
H18a C18 C11 109.5 . . ?
H18b C18 C11 109.5 . . ?
H18b C18 H18a 109.5 . . ?
H18c C18 C11 109.5 . . ?
H18c C18 H18a 109.5 . . ?
H18c C18 H18b 109.5 . . ?
H38a C38 C33 109.5 . . ?
H38b C38 C33 109.5 . . ?
H38b C38 H38a 109.5 . . ?
H38c C38 C33 109.5 . . ?
H38c C38 H38a 109.5 . . ?
H38c C38 H38b 109.5 . . ?
H5a C5 O3 110.35(17) . . ?
H5b C5 O3 110.35(17) . . ?
H5b C5 H5a 108.6 . . ?
C6 C5 O3 106.9(2) . . ?
C6 C5 H5a 110.3(2) . . ?
C6 C5 H5b 110.35(19) . . ?
H20a C20 O1 111.35(18) . . ?
H20b C20 O1 111.35(16) . . ?
H20b C20 H20a 109.2 . . ?
H20c C20 O1 82(5) . . ?
H20c C20 H20a 52(5) . . ?
H20c C20 H20b 161(5) . . ?
H20d C20 O1 99(4) . . ?
H20d C20 H20a 97(4) . . ?
H20d C20 H20b 24(4) . . ?
H20d C20 H20c 145(7) . . ?
C21 C20 O1 102.1(4) . . ?
C21 C20 H20a 111.3(4) . . ?
C21 C20 H20b 111.3(4) . . ?
C21 C20 H20c 78(5) . . ?
C21 C20 H20d 135(4) . . ?
C24 C20 O1 107.8(7) . . ?
C24 C20 H20a 119.6(7) . . ?
C24 C20 H20b 96.6(7) . . ?
C24 C20 H20c 92(5) . . ?
C24 C20 H20d 120(4) . . ?
C24 C20 C21 14.8(10) . . ?
H3b C3 H3a 108.9 . . ?
C2 C3 H3a 110.93(19) . . ?
C2 C3 H3b 110.93(18) . . ?
C4 C3 H3a 110.9(3) . . ?
C4 C3 H3b 110.9(3) . . ?
C4 C3 C2 104.1(3) . . ?
H37a C37 C34 109.5 . . ?
H37b C37 C34 109.5 . . ?
H37b C37 H37a 109.5 . . ?
H37c C37 C34 109.5 . . ?
H37c C37 H37a 109.5 . . ?
H37c C37 H37b 109.5 . . ?
H15a C15 C14 109.5 . . ?
H15b C15 C14 109.5 . . ?
H15b C15 H15a 109.5 . . ?
H15c C15 C14 109.5 . . ?
H15c C15 H15a 109.5 . . ?
H15c C15 H15b 109.5 . . ?
H6aa C6 C5 111.9(2) . . ?
H6ab C6 C5 111.85(17) . . ?
H6ab C6 H6aa 109.6 . . ?
H6bc C6 C5 110.8(2) . . ?
H6bc C6 H6aa 32.8 . . ?
H6bc C6 H6ab 80.7 . . ?
H6bd C6 C5 110.79(19) . . ?
H6bd C6 H6aa 131.5 . . ?
H6bd C6 H6ab 30.6 . . ?
H6bd C6 H6bc 108.9 . . ?
C7 C6 C5 99.6(3) . . ?
C7 C6 H6aa 111.9(3) . . ?
C7 C6 H6ab 111.9(3) . . ?
C7 C6 H6bc 140.1(3) . . ?
C7 C6 H6bd 82.4(3) . . ?
C9 C6 C5 104.8(4) . . ?
C9 C6 H6aa 79.3(4) . . ?
C9 C6 H6ab 134.5(3) . . ?
C9 C6 H6bc 110.8(4) . . ?
C9 C6 H6bd 110.8(3) . . ?
C9 C6 C7 33.7(3) . . ?
H2a C2 C3 110.78(19) . . ?
H2b C2 C3 110.78(18) . . ?
H2b C2 H2a 108.9 . . ?
C1 C2 C3 104.9(3) . . ?
C1 C2 H2a 110.8(2) . . ?
C1 C2 H2b 110.78(19) . . ?
H17a C17 C12 109.5 . . ?
H17b C17 C12 109.5 . . ?
H17b C17 H17a 109.5 . . ?
H17c C17 C12 109.5 . . ?
H17c C17 H17a 109.5 . . ?
H17c C17 H17b 109.5 . . ?
C2 C1 O4 106.8(3) . . ?
H1a C1 O4 110.37(17) . . ?
H1a C1 C2 110.4(2) . . ?
H1b C1 O4 110.37(18) . . ?
H1b C1 C2 110.37(19) . . ?
H1b C1 H1a 108.6 . . ?
H16a C16 C13 109.5 . . ?
H16b C16 C13 109.5 . . ?
H16b C16 H16a 109.5 . . ?
H16c C16 C13 109.5 . . ?
H16c C16 H16a 109.5 . . ?
H16c C16 H16b 109.5 . . ?
C6 C7 C8 103.6(4) . . ?
H7a C7 C8 111.0(3) . . ?
H7a C7 C6 111.0(3) . . ?
H7b C7 C8 111.0(2) . . ?
H7b C7 C6 111.0(3) . . ?
H7b C7 H7a 109.0 . . ?
C3 C4 O4 110.3(3) . . ?
H4a C4 O4 109.6(3) . . ?
H4a C4 C3 109.6(3) . . ?
H4b C4 O4 109.6(2) . . ?
H4b C4 C3 109.6(3) . . ?
H4b C4 H4a 108.1 . . ?
H22b C22 H22a 109.0 . . ?
C23 C22 H22a 111.0(3) . . ?
C23 C22 H22b 111.0(5) . . ?
C21 C22 H22a 111.0(5) . . ?
C21 C22 H22b 111.0(5) . . ?
C21 C22 C23 104.0(6) . . ?
C22 C23 O1 106.2(5) . . ?
H23a C23 O1 110.5(3) . . ?
H23a C23 C22 110.5(4) . . ?
H23b C23 O1 110.5(3) . . ?
H23b C23 C22 110.5(5) . . ?
H23b C23 H23a 108.7 . . ?
C22 C21 C20 94.7(7) . . ?
H21a C21 C20 112.8(5) . . ?
H21a C21 C22 112.8(5) . . ?
H21b C21 C20 112.8(4) . . ?
H21b C21 C22 112.8(4) . . ?
H21b C21 H21a 110.246041986(17) . . ?
C6 C9 C8 104.9(5) . . ?
H9a C9 C8 110.8(3) . . ?
H9a C9 C6 110.8(3) . . ?
H9b C9 C8 110.8(4) . . ?
H9b C9 C6 110.8(4) . . ?
H9b C9 H9a 108.8 . . ?
H24a C24 C20 109.5(7) . . ?
H24b C24 C20 109.5(7) . . ?
H24b C24 H24a 108.1 . . ?
C25 C24 C20 110.8(11) . . ?
C25 C24 H24a 109.5(9) . . ?
C25 C24 H24b 109.5(6) . . ?
H26a C26 O1 110.3(5) . . ?
H26b C26 O1 110.3(5) . . ?
H26b C26 H26a 108.6 . . ?
C25 C26 O1 107.1(7) . . ?
C25 C26 H26a 110.3(8) . . ?
C25 C26 H26b 110.3(6) . . ?
C26 C25 C24 99.2(8) . . ?
H25a C25 C24 111.9(8) . . ?
H25a C25 C26 111.9(7) . . ?
H25b C25 C24 111.9(9) . . ?
H25b C25 C26 111.9(7) . . ?
H25b C25 H25a 109.6 . . ?

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
Fe2 C31 C32 C33 -60.73(15) . . . . ?
Fe2 C31 C32 C39 123.70(15) . . . . ?
Fe2 C31 C35 C34 61.05(14) . . . . ?
Fe2 C31 C35 C36 -124.36(15) . . . . ?
Fe2 C32 C31 C35 60.62(14) . . . . ?
Fe2 C32 C31 C40 -122.43(15) . . . . ?
Fe2 C32 C33 C34 -59.47(14) . . . . ?
Fe2 C32 C33 C38 123.20(15) . . . . ?
Fe2 C35 C31 C32 -60.90(14) . . . . ?
Fe2 C35 C31 C40 122.14(15) . . . . ?
Fe2 C35 C34 C33 59.87(14) . . . . ?
Fe2 C35 C34 C37 -123.78(16) . . . . ?
Fe2 C33 C32 C31 59.50(14) . . . . ?
Fe2 C33 C32 C39 -124.95(16) . . . . ?
Fe2 C33 C34 C35 -59.12(14) . . . . ?
Fe2 C33 C34 C37 124.57(16) . . . . ?
Fe2 C34 C35 C31 -60.00(14) . . . . ?
Fe2 C34 C35 C36 125.36(15) . . . . ?
Fe2 C34 C33 C32 59.18(15) . . . . ?
Fe2 C34 C33 C38 -123.52(16) . . . . ?
Fe1 C10 C11 C12 -59.99(15) . . . . ?
Fe1 C10 C11 C18 123.04(15) . . . . ?
Fe1 C10 C14 C13 59.27(15) . . . . ?
Fe1 C10 C14 C15 -123.25(17) . . . . ?
Fe1 C11 C10 C14 59.34(15) . . . . ?
Fe1 C11 C10 C19 -122.97(14) . . . . ?
Fe1 C11 C12 C13 -60.60(16) . . . . ?
Fe1 C11 C12 C17 121.48(18) . . . . ?
Fe1 C14 C10 C11 -58.65(14) . . . . ?
Fe1 C14 C10 C19 123.62(14) . . . . ?
Fe1 C14 C13 C12 59.46(16) . . . . ?
Fe1 C14 C13 C16 -121.32(18) . . . . ?
Fe1 C12 C11 C10 61.04(14) . . . . ?
Fe1 C12 C11 C18 -122.09(16) . . . . ?
Fe1 C12 C13 C14 -60.35(15) . . . . ?
Fe1 C12 C13 C16 120.45(18) . . . . ?
Fe1 C13 C14 C10 -59.80(15) . . . . ?
Fe1 C13 C14 C15 122.73(17) . . . . ?
Fe1 C13 C12 C11 60.29(15) . . . . ?
Fe1 C13 C12 C17 -121.81(18) . . . . ?
K3 O3 C8 C7 120.8(3) . . . . ?
K3 O3 C8 C9 156.4(4) . . . . ?
K3 O3 C5 C6 -139.2(2) . . . . ?
K4 O3 C8 C7 -136.9(3) . . . . ?
K4 O3 C8 C9 -101.2(4) . . . . ?
K4 O3 C5 C6 100.3(2) . . . . ?
K4 O4 C1 C2 -112.6(2) . . . . ?
K4 O4 C4 C3 113.4(3) . . . . ?
K2 O2 C27 C28 171.9(2) . . . . ?
K2 O2 C30 C29 165.1(2) . . . . ?
K2 O1 C20 C21 144.4(5) . . . . ?
K2 O1 C20 C24 130.3(8) . . . . ?
K2 O1 C23 C22 -174.4(8) . . . . ?
K2 O1 C26 C25 -141.6(9) . . . . ?
O3 C8 C7 C6 27.6(3) . . . . ?
O3 C8 C9 C6 -28.4(3) . . . . ?
O3 C5 C6 C7 38.0(4) . . . . ?
O3 C5 C6 C9 3.9(5) . . . . ?
O2 C27 C28 C29 32.7(2) . . . . ?
O2 C30 C29 C28 28.2(2) . . . . ?
O4 C1 C2 C3 -19.7(3) . . . . ?
O4 C4 C3 C2 14.4(5) . . . . ?
O1 C20 C21 C22 48.9(5) . . . . ?
O1 C20 C24 C25 22.4(6) . . . . ?
O1 C23 C22 C21 21.1(7) . . . . ?
O1 C26 C25 C24 20.0(11) . . . . ?
C31 C32 C33 C34 0.0(2) . . . . ?
C31 C32 C33 C38 -177.31(19) . . . . ?
C31 C35 C34 C33 -0.1(2) . . . . ?
C31 C35 C34 C37 176.2(2) . . . . ?
C32 C31 C35 C34 0.2(2) . . . . ?
C32 C31 C35 C36 174.74(19) . . . . ?
C32 C33 C34 C35 0.1(2) . . . . ?
C32 C33 C34 C37 -176.2(2) . . . . ?
C10 C11 C12 C13 0.4(2) . . . . ?
C10 C11 C12 C17 -177.5(2) . . . . ?
C10 C14 C13 C12 -0.3(2) . . . . ?
C10 C14 C13 C16 178.9(2) . . . . ?
C35 C31 C32 C33 -0.1(2) . . . . ?
C35 C31 C32 C39 -175.68(19) . . . . ?
C35 C34 C33 C38 177.36(19) . . . . ?
C33 C32 C31 C40 176.84(19) . . . . ?
C33 C34 C35 C36 -174.77(19) . . . . ?
C11 C10 C14 C13 0.6(2) . . . . ?
C11 C10 C14 C15 178.1(2) . . . . ?
C11 C12 C13 C14 -0.1(2) . . . . ?
C11 C12 C13 C16 -179.3(2) . . . . ?
C8 O3 C5 C6 -21.9(2) . . . . ?
C8 C7 C6 C5 -38.9(4) . . . . ?
C8 C7 C6 C9 63.4(7) . . . . ?
C8 C9 C6 C5 15.0(6) . . . . ?
C8 C9 C6 C7 -70.1(8) . . . . ?
C34 C35 C31 C40 -176.81(19) . . . . ?
C34 C33 C32 C39 175.6(2) . . . . ?
C14 C10 C11 C12 -0.7(2) . . . . ?
C14 C10 C11 C18 -177.6(2) . . . . ?
C14 C13 C12 C17 177.8(2) . . . . ?
C27 O2 C30 C29 -8.4(2) . . . . ?
C27 C28 C29 C30 -36.4(2) . . . . ?
C30 O2 C27 C28 -15.7(2) . . . . ?
C12 C11 C10 C19 177.03(18) . . . . ?
C12 C13 C14 C15 -177.8(2) . . . . ?
C13 C14 C10 C19 -177.11(19) . . . . ?
C13 C12 C11 C18 177.3(2) . . . . ?
C19 C10 C11 C18 0.1(3) . . . . ?
C19 C10 C14 C15 0.4(3) . . . . ?
C40 C31 C32 C39 1.3(3) . . . . ?
C40 C31 C35 C36 -2.2(3) . . . . ?
C39 C32 C33 C38 -1.8(3) . . . . ?
C36 C35 C34 C37 1.6(3) . . . . ?
C18 C11 C12 C17 -0.6(3) . . . . ?
C38 C33 C34 C37 1.1(3) . . . . ?
C5 O3 C8 C7 -3.7(3) . . . . ?
C5 O3 C8 C9 32.0(4) . . . . ?
C20 O1 C23 C22 11.7(4) . . . . ?
C20 O1 C26 C25 -9.2(6) . . . . ?
C20 C21 C22 C23 -41.7(7) . . . . ?
C20 C24 C25 C26 -26.7(13) . . . . ?
C3 C4 O4 C1 -27.2(5) . . . . ?
C15 C14 C13 C16 1.4(3) . . . . ?
C6 C7 C8 C9 -68.4(7) . . . . ?
C6 C9 C8 C7 65.6(7) . . . . ?
C2 C1 O4 C4 28.9(4) . . . . ?
C17 C12 C13 C16 -1.4(3) . . . . ?
C1 C2 C3 C4 3.7(4) . . . . ?
C22 C23 O1 C26 -87.0(8) . . . . ?
C22 C21 C20 C24 163(2) . . . . ?
C23 O1 C20 C21 -39.6(6) . . . . ?
C23 O1 C20 C24 -53.7(9) . . . . ?
C23 O1 C26 C25 86.7(9) . . . . ?
C21 C20 O1 C26 5.9(8) . . . . ?
C21 C20 C24 C25 -47(4) . . . . ?
C24 C20 O1 C26 -8.2(10) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
loop_
_restr_U_similar_atom_site_label_1
_restr_U_similar_atom_site_label_2
_restr_U_similar_weight_param
C22 C23 0.0050
C22 C21 0.0050
C22 C24 0.0050
C22 C26 0.0050
C22 C25 0.0050
C23 C26 0.0050
C23 C25 0.0050
C21 C24 0.0050
C21 C25 0.0050
C24 C25 0.0050
C26 C25 0.0050

####################################################################### 
# 
# 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_mae30
_database_code_depnum_ccdc_archive 'CCDC 2479901'
loop_
_audit_author_name
_audit_author_address
'Manfred Scheer'
;University of Regensburg
Germany
;
_audit_update_record             
;
2025-08-12 deposited with the CCDC.	2025-11-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H64 Fe2 Li2 O6 P10'
_chemical_formula_sum            'C36 H64 Fe2 Li2 O6 P10'
_chemical_formula_weight         1028.15

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li 0.0008 0.0003 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   15.0254(2)
_cell_length_b                   9.28531(14)
_cell_length_c                   17.2580(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.1625(13)
_cell_angle_gamma                90
_cell_volume                     2407.26(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    4806
_cell_measurement_theta_min      5.1010
_cell_measurement_theta_max      72.6200

_exptl_crystal_description       block
_exptl_crystal_colour            'dark unclear'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_F_000             1072
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.187
_exptl_crystal_size_mid          0.147
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    8.301
_shelx_estimated_absorpt_T_min   0.306
_shelx_estimated_absorpt_T_max   0.594

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 5 -6 0.0464
9 1 5 0.0466
-4 -5 0 0.0662
-9 -2 3 0.0475
-4 5 -4 0.0602
6 0 8 0.0657
-3 -2 -10 0.0934
2 5 4 0.0755
9 0 -3 0.0244
-9 0 3 0.0457
1 0 -11 0.0793
-1 -1 11 0.0705
-2 -5 -4 0.0755
3 -6 -1 0.0656
-6 -2 8 0.0675

_exptl_absorpt_correction_T_min  0.391
_exptl_absorpt_correction_T_max  0.887
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.43a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Supernova Cu'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 10.3546
_diffrn_reflns_number            9257
_diffrn_reflns_av_unetI/netI     0.0431
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.942
_diffrn_reflns_theta_max         72.873
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             4670
_reflns_number_gt                4159
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.34.49'
_computing_cell_refinement       'CrysAlisPro 1.171.42.43a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.43a (Rigaku OD, 2022)'
_computing_structure_solution    'SHELXT (G. M. Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  'IUCr PublCIF online service'

_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)+(0.0720P)²+0.9036P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4670
_refine_ls_number_parameters     262
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0443
_refine_ls_wR_factor_ref         0.1222
_refine_ls_wR_factor_gt          0.1155
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_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 1.33223(3) 0.84517(4) -0.15074(2) 0.01638(13) Uani 1 1 d . . . . .
C1 C 1.34455(18) 0.6844(3) -0.23525(16) 0.0233(6) Uani 1 1 d . . . . .
C2 C 1.40775(18) 0.7955(3) -0.24939(16) 0.0224(5) Uani 1 1 d . . . . .
C3 C 1.46354(16) 0.8083(3) -0.18170(16) 0.0202(5) Uani 1 1 d . . . . .
C4 C 1.43587(17) 0.7045(3) -0.12621(15) 0.0193(5) Uani 1 1 d . . . . .
C5 C 1.36152(18) 0.6280(3) -0.15995(17) 0.0227(6) Uani 1 1 d . . . . .
C11 C 1.2756(2) 0.6330(4) -0.2929(2) 0.0385(8) Uani 1 1 d . . . . .
H11A H 1.301406 0.558435 -0.325729 0.058 Uiso 1 1 calc R U . . .
H11B H 1.255617 0.714032 -0.325161 0.058 Uiso 1 1 calc R U . . .
H11C H 1.224865 0.593046 -0.265330 0.058 Uiso 1 1 calc R U . . .
C12 C 1.4189(2) 0.8780(4) -0.32265(18) 0.0384(8) Uani 1 1 d . . . . .
H12A H 1.465095 0.832369 -0.353596 0.058 Uiso 1 1 calc R U . . .
H12B H 1.436555 0.977129 -0.310333 0.058 Uiso 1 1 calc R U . . .
H12C H 1.362551 0.878694 -0.352192 0.058 Uiso 1 1 calc R U . . .
C13 C 1.5416(2) 0.9066(3) -0.1739(2) 0.0320(7) Uani 1 1 d . . . . .
H13A H 1.592855 0.863591 -0.199397 0.048 Uiso 1 1 calc R U . . .
H13B H 1.556058 0.921641 -0.118823 0.048 Uiso 1 1 calc R U . . .
H13C H 1.527286 0.999358 -0.198218 0.048 Uiso 1 1 calc R U . . .
C14 C 1.4795(2) 0.6762(3) -0.04911(16) 0.0288(6) Uani 1 1 d . . . . .
H14A H 1.525990 0.603247 -0.054770 0.043 Uiso 1 1 calc R U . . .
H14B H 1.434910 0.641412 -0.012884 0.043 Uiso 1 1 calc R U . . .
H14C H 1.506055 0.765507 -0.029115 0.043 Uiso 1 1 calc R U . . .
C15 C 1.3152(2) 0.5023(4) -0.1244(2) 0.0405(8) Uani 1 1 d . . . . .
H15A H 1.342723 0.412631 -0.141955 0.061 Uiso 1 1 calc R U . . .
H15B H 1.252174 0.503227 -0.140289 0.061 Uiso 1 1 calc R U . . .
H15C H 1.320290 0.508612 -0.067847 0.061 Uiso 1 1 calc R U . . .
P1 P 1.15335(5) 0.87953(8) -0.07829(4) 0.02339(17) Uani 1 1 d . . . . .
H1 H 1.134(2) 0.748(4) -0.0863(19) 0.025(8) Uiso 1 1 d . . . . .
P2 P 1.19345(5) 0.92032(9) -0.19425(4) 0.02742(18) Uani 1 1 d . . . . .
P3 P 1.28216(6) 0.85415(10) -0.02557(4) 0.0362(2) Uani 1 1 d . . . . .
P4 P 1.29209(6) 1.08274(9) -0.17898(6) 0.0409(2) Uani 1 1 d . . . . .
P5 P 1.35105(6) 1.03961(11) -0.06731(6) 0.0468(3) Uani 1 1 d . . . . .
O1 O 0.89079(14) 0.7636(2) -0.07672(13) 0.0308(5) Uani 1 1 d . . . . .
C2A C 0.8981(2) 0.6120(3) -0.09236(19) 0.0304(6) Uani 1 1 d . . . . .
H2AA H 0.940989 0.566482 -0.055632 0.036 Uiso 1 1 calc R U . . .
H2AB H 0.918687 0.595935 -0.145784 0.036 Uiso 1 1 calc R U . . .
C3A C 0.8055(2) 0.5489(4) -0.0826(2) 0.0361(7) Uani 1 1 d . . . . .
H3AA H 0.803282 0.488808 -0.035261 0.043 Uiso 1 1 calc R U . . .
H3AB H 0.788141 0.489150 -0.127921 0.043 Uiso 1 1 calc R U . . .
C4A C 0.7444(2) 0.6797(4) -0.0759(2) 0.0435(9) Uani 1 1 d . . . . .
H4AA H 0.691381 0.669812 -0.110504 0.052 Uiso 1 1 calc R U . . .
H4AB H 0.724692 0.692603 -0.021976 0.052 Uiso 1 1 calc R U . . .
C5A C 0.8018(2) 0.8036(4) -0.10069(18) 0.0325(7) Uani 1 1 d . . . . .
H5AA H 0.797843 0.817182 -0.157553 0.039 Uiso 1 1 calc R U . . .
H5AB H 0.783556 0.893981 -0.075059 0.039 Uiso 1 1 calc R U . . .
O2 O 0.99165(13) 0.7265(2) 0.07652(12) 0.0277(4) Uani 1 1 d . . . . .
C2B C 0.9146(2) 0.6660(3) 0.1128(2) 0.0331(7) Uani 1 1 d . . . . .
H2BA H 0.906379 0.564220 0.097088 0.040 Uiso 1 1 calc R U . . .
H2BB H 0.860374 0.720658 0.097704 0.040 Uiso 1 1 calc R U . . .
C3B C 0.9322(3) 0.6768(5) 0.1995(2) 0.0484(10) Uani 1 1 d . . . . .
H3BA H 0.877065 0.701181 0.227117 0.058 Uiso 1 1 calc R U . . .
H3BB H 0.956540 0.585409 0.220467 0.058 Uiso 1 1 calc R U . . .
C4B C 0.9999(3) 0.7971(4) 0.2065(2) 0.0447(9) Uani 1 1 d . . . . .
H4BA H 0.970730 0.892715 0.206098 0.054 Uiso 1 1 calc R U . . .
H4BB H 1.036950 0.787287 0.254276 0.054 Uiso 1 1 calc R U . . .
C5B C 1.0539(2) 0.7750(4) 0.1354(2) 0.0376(7) Uani 1 1 d . . . . .
H5BA H 1.082518 0.866190 0.119625 0.045 Uiso 1 1 calc R U . . .
H5BB H 1.100810 0.701809 0.144946 0.045 Uiso 1 1 calc R U . . .
O3 O 1.07585(13) 0.9544(2) -0.03892(13) 0.0287(5) Uani 1 1 d . . . . .
Li1 Li 0.9659(3) 0.8697(5) -0.0051(3) 0.0274(10) 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
Fe1 C4 2.070(3) . ?
Fe1 C5 2.070(3) . ?
Fe1 C3 2.083(3) . ?
Fe1 C1 2.098(3) . ?
Fe1 C2 2.116(3) . ?
Fe1 P3 2.3034(8) . ?
Fe1 P2 2.3099(8) . ?
Fe1 P5 2.3230(9) . ?
Fe1 P4 2.3357(9) . ?
C1 C5 1.419(4) . ?
C1 C2 1.426(4) . ?
C1 C11 1.499(4) . ?
C2 C3 1.429(4) . ?
C2 C12 1.491(4) . ?
C3 C4 1.427(4) . ?
C3 C13 1.490(4) . ?
C4 C5 1.437(4) . ?
C4 C14 1.494(4) . ?
C5 C15 1.497(4) . ?
P1 O3 1.527(2) . ?
P1 P3 2.1349(11) . ?
P1 P2 2.1356(10) . ?
P1 Li1 3.112(5) . ?
P2 P4 2.1272(13) . ?
P3 P5 2.1415(15) . ?
P4 P5 2.1424(16) . ?
O1 C2A 1.437(4) . ?
O1 C5A 1.440(4) . ?
O1 Li1 1.928(6) . ?
C2A C3A 1.522(4) . ?
C3A C4A 1.528(5) . ?
C4A C5A 1.506(5) . ?
O2 C5B 1.440(4) . ?
O2 C2B 1.441(4) . ?
O2 Li1 1.969(6) . ?
C2B C3B 1.518(5) . ?
C3B C4B 1.514(6) . ?
C4B C5B 1.499(5) . ?
O3 Li1 1.912(5) 3_775 ?
O3 Li1 1.931(5) . ?
Li1 Li1 2.633(10) 3_775 ?

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 40.61(11) . . ?
C4 Fe1 C3 40.20(10) . . ?
C5 Fe1 C3 67.45(11) . . ?
C4 Fe1 C1 67.45(10) . . ?
C5 Fe1 C1 39.80(12) . . ?
C3 Fe1 C1 66.88(11) . . ?
C4 Fe1 C2 67.26(10) . . ?
C5 Fe1 C2 66.89(11) . . ?
C3 Fe1 C2 39.78(10) . . ?
C1 Fe1 C2 39.57(11) . . ?
C4 Fe1 P3 95.14(7) . . ?
C5 Fe1 P3 100.44(9) . . ?
C3 Fe1 P3 125.14(8) . . ?
C1 Fe1 P3 135.47(9) . . ?
C2 Fe1 P3 162.40(8) . . ?
C4 Fe1 P2 158.07(8) . . ?
C5 Fe1 P2 117.46(8) . . ?
C3 Fe1 P2 145.07(8) . . ?
C1 Fe1 P2 94.64(8) . . ?
C2 Fe1 P2 107.44(8) . . ?
P3 Fe1 P2 89.09(3) . . ?
C4 Fe1 P5 106.39(8) . . ?
C5 Fe1 P5 141.36(9) . . ?
C3 Fe1 P5 100.52(8) . . ?
C1 Fe1 P5 166.57(8) . . ?
C2 Fe1 P5 127.42(9) . . ?
P3 Fe1 P5 55.14(4) . . ?
P2 Fe1 P5 93.69(3) . . ?
C4 Fe1 P4 145.97(8) . . ?
C5 Fe1 P4 163.35(9) . . ?
C3 Fe1 P4 110.09(8) . . ?
C1 Fe1 P4 123.58(9) . . ?
C2 Fe1 P4 100.28(8) . . ?
P3 Fe1 P4 94.22(4) . . ?
P2 Fe1 P4 54.50(3) . . ?
P5 Fe1 P4 54.76(4) . . ?
C5 C1 C2 108.4(2) . . ?
C5 C1 C11 126.8(3) . . ?
C2 C1 C11 124.8(3) . . ?
C5 C1 Fe1 69.06(15) . . ?
C2 C1 Fe1 70.89(15) . . ?
C11 C1 Fe1 128.17(19) . . ?
C1 C2 C3 107.6(2) . . ?
C1 C2 C12 127.1(3) . . ?
C3 C2 C12 125.2(3) . . ?
C1 C2 Fe1 69.54(15) . . ?
C3 C2 Fe1 68.86(15) . . ?
C12 C2 Fe1 129.9(2) . . ?
C4 C3 C2 108.5(2) . . ?
C4 C3 C13 126.3(3) . . ?
C2 C3 C13 125.0(3) . . ?
C4 C3 Fe1 69.41(14) . . ?
C2 C3 Fe1 71.35(15) . . ?
C13 C3 Fe1 128.6(2) . . ?
C3 C4 C5 107.2(2) . . ?
C3 C4 C14 126.0(3) . . ?
C5 C4 C14 126.7(3) . . ?
C3 C4 Fe1 70.39(15) . . ?
C5 C4 Fe1 69.71(15) . . ?
C14 C4 Fe1 127.39(19) . . ?
C1 C5 C4 108.2(2) . . ?
C1 C5 C15 125.9(3) . . ?
C4 C5 C15 125.7(3) . . ?
C1 C5 Fe1 71.14(16) . . ?
C4 C5 Fe1 69.67(15) . . ?
C15 C5 Fe1 128.8(2) . . ?
O3 P1 P3 123.60(10) . . ?
O3 P1 P2 124.62(9) . . ?
P3 P1 P2 98.54(4) . . ?
O3 P1 Li1 29.34(12) . . ?
P3 P1 Li1 130.08(10) . . ?
P2 P1 Li1 131.36(10) . . ?
P4 P2 P1 102.64(5) . . ?
P4 P2 Fe1 63.37(3) . . ?
P1 P2 Fe1 84.94(3) . . ?
P1 P3 P5 102.01(5) . . ?
P1 P3 Fe1 85.11(3) . . ?
P5 P3 Fe1 62.89(4) . . ?
P2 P4 P5 104.67(5) . . ?
P2 P4 Fe1 62.13(3) . . ?
P5 P4 Fe1 62.32(4) . . ?
P3 P5 P4 105.02(5) . . ?
P3 P5 Fe1 61.96(3) . . ?
P4 P5 Fe1 62.92(3) . . ?
C2A O1 C5A 105.8(2) . . ?
C2A O1 Li1 125.1(2) . . ?
C5A O1 Li1 125.5(2) . . ?
O1 C2A C3A 106.5(2) . . ?
C2A C3A C4A 104.7(3) . . ?
C5A C4A C3A 103.7(3) . . ?
O1 C5A C4A 104.8(3) . . ?
C5B O2 C2B 109.4(2) . . ?
C5B O2 Li1 114.1(2) . . ?
C2B O2 Li1 115.2(2) . . ?
O2 C2B C3B 106.1(3) . . ?
C4B C3B C2B 103.3(3) . . ?
C5B C4B C3B 102.0(3) . . ?
O2 C5B C4B 105.4(3) . . ?
P1 O3 Li1 145.5(2) . 3_775 ?
P1 O3 Li1 127.9(2) . . ?
Li1 O3 Li1 86.5(2) 3_775 . ?
O3 Li1 O1 119.9(3) 3_775 . ?
O3 Li1 O3 93.5(2) 3_775 . ?
O1 Li1 O3 120.5(3) . . ?
O3 Li1 O2 110.7(3) 3_775 . ?
O1 Li1 O2 102.6(3) . . ?
O3 Li1 O2 109.6(3) . . ?
O3 Li1 Li1 47.06(17) 3_775 3_775 ?
O1 Li1 Li1 137.2(4) . 3_775 ?
O3 Li1 Li1 46.47(17) . 3_775 ?
O2 Li1 Li1 120.2(3) . 3_775 ?
O3 Li1 P1 116.3(2) 3_775 . ?
O1 Li1 P1 106.1(2) . . ?
O3 Li1 P1 22.80(9) . . ?
O2 Li1 P1 98.28(19) . . ?
Li1 Li1 P1 69.2(2) 3_775 . ?

_refine_diff_density_max         0.805
_refine_diff_density_min         -0.637
_refine_diff_density_rms         0.082


####################################################################### 
# 
# 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_abs_det_gaus
_database_code_depnum_ccdc_archive 'CCDC 2479903'
loop_
_audit_author_name
_audit_author_address
'Manfred Scheer'
;University of Regensburg
Germany
;
_audit_update_record             
;
2025-11-06 deposited with the CCDC.	2025-11-12 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT196_abs_det_gaus        
;
PROBLEM: No TEMP record and measurement temperature .NE.         293 Degree
RESPONSE: 123 K
;


_vrf_PLAT420_abs_det_gaus        
;
PROBLEM: D-H Bond Without Acceptor  O01F     --H8       .     Please Check
RESPONSE: Checked. No contact.
;
# Added during the CSD deposition process: Thursday 06 November 2025 03:07 PM
# end Validation Reply Form

_audit_creation_date             2022-05-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H63 Fe K2 O14 P5, 0.5(H2 O)'
_chemical_formula_sum            'C34 H64 Fe K2 O14.50 P5'
_chemical_formula_weight         993.75
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C132 H228 Fe4 K28 O64 P1 '
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0159 0.0077 '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 -0.4423 2.7385 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3997 0.9131 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0440 0.0271 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2712 0.3600 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.3998(2)
_cell_length_b                   13.9227(2)
_cell_length_c                   25.9090(4)
_cell_angle_alpha                90
_cell_angle_beta                 104.266(2)
_cell_angle_gamma                90
_cell_volume                     4684.56(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9107
_cell_measurement_temperature    123
_cell_measurement_theta_max      67.7150
_cell_measurement_theta_min      3.0700
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.642
_exptl_absorpt_correction_T_max  0.828
_exptl_absorpt_correction_T_min  0.508
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2092
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-3 -2 18 0.0620
-3 8 12 0.0488
0 8 -10 0.0675
3 -1 -18 0.0608
3 -9 -8 0.0646
-9 -2 3 0.0134
8 0 -13 0.0565
-2 -9 -5 0.0597
7 -7 -3 0.0738
9 0 -1 0.0396
9 3 -1 0.0489
3 -9 4 0.0863

_exptl_crystal_size_max          0.165
_exptl_crystal_size_mid          0.124
_exptl_crystal_size_min          0.065
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-2.6936 -1.7244 18.3188 -0.0118 -0.3854 0.9227
-3.2822 7.5164 11.7312 0.0136 0.6071 0.7945
0.1980 8.2504 -10.2923 0.0245 0.9378 -0.3464
3.1934 -0.9219 -18.4513 0.0053 0.1248 -0.9922
2.9501 -8.6829 -8.4221 -0.0178 -0.7614 -0.6480
-9.3516 -2.3003 3.4160 -0.9692 -0.0777 0.2337
8.3725 0.3497 -12.8678 0.6671 0.0547 -0.7429
-1.9834 -9.0017 -5.0099 -0.4831 -0.7414 -0.4240
7.0051 -6.9988 -2.9971 0.5326 -0.7666 -0.3847
8.9919 0.0023 -0.9907 0.9232 -0.1706 -0.1560
8.9870 3.0023 -0.9897 0.9867 0.1155 -0.0914
3.0115 -8.9984 4.0045 0.1898 -0.9804 -0.0260

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0236
_diffrn_reflns_av_unetI/netI     0.0318
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            23326
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        56.650
_diffrn_reflns_theta_max         67.871
_diffrn_reflns_theta_min         3.073
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.3636
_diffrn_detector_type            TitanS2
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -9.00  51.00   0.50   20.00    --   -0.96  38.00-120.00  120
  2  ω    -85.00 -37.00   0.50   20.00    --    0.96 178.00 -60.00   96
  3  ω     22.00  48.00   0.50   80.00    --   91.11 -19.00 150.00   52
  4  ω     12.00  78.00   0.50   80.00    --   91.11 -99.00-150.00  132
  5  ω     15.00  40.00   0.50   80.00    --   91.11 -19.00  30.00   50
  6  ω     33.00  82.00   0.50   80.00    --   91.11 -57.00 -90.00   98
  7  ω     27.00 109.00   0.50   80.00    --   91.11-125.00 -60.00  164
  8  ω     22.00  48.00   0.50   80.00    --   91.11 -19.00   0.00   52
  9  ω     15.00  48.00   0.50   80.00    --   91.11 -19.00-180.00   66
 10  ω     69.00 162.00   0.50   80.00    --   91.11  38.00 -60.00  186
 11  ω     16.00  46.00   0.50   80.00    --   91.11 -19.00 -60.00   60
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'GV1000, TitanS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1045058000
_diffrn_orient_matrix_UB_12      0.0213307000
_diffrn_orient_matrix_UB_13      0.0167314000
_diffrn_orient_matrix_UB_21      -0.0206591000
_diffrn_orient_matrix_UB_22      0.0953186000
_diffrn_orient_matrix_UB_23      -0.0151033000
_diffrn_orient_matrix_UB_31      -0.0117701000
_diffrn_orient_matrix_UB_32      0.0214968000
_diffrn_orient_matrix_UB_33      0.0506608000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\b'
_diffrn_radiation_wavelength     1.39222
_diffrn_source                   'gradient vaccum rotating-anode X-ray tube'
_diffrn_source_type              'GV1000 (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9466
_reflns_number_total             11184
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.813
_refine_diff_density_min         -0.358
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     522
_refine_ls_number_reflns         11184
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_gt           0.0477
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0690P)²+3.2024P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1262
_refine_ls_wR_factor_ref         0.1343
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Sof: O01F(0.5) H8(0.5) HF(0.5)
2.a Free rotating group:
 O01F(H8,HF)
2.b Secondary CH2 refined with riding coordinates:
 C00R(H00A,H00B), C00S(H00C,H00D), C00U(H00E,H00F), C00V(H00G,H00H), C00W(H00I,
 H00J), C00X(H00K,H00L), C00Y(H00M,H00N), C00Z(H00O,H00P), C010(H01A,H01B),
 C012(H01F,H01G), C013(H01H,H01I), C014(H01J,H01K), C015(H01L,H01M), C016(H01N,
 H01O), C017(H01P,H01Q), C018(H01R,H01S), C019(H01T,H01U), C01B(H01Y,H),
 C01D(H01,HC), C01G(H2,HG), C01H(H3,HH), C01J(H5,HK), C01K(H6,HL), C01L(H7,HM)
2.c Idealised Me refined as rotating group:
 C011(H01C,H01D,H01E), C01A(H01V,H01W,H01X), C01C(H01Z,HA,HB), C01E(H1,HD,HE),
 C01I(H4,HI,HJ)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe01 Fe 0.27130(3) 0.20716(3) 0.53679(2) 0.03135(10) Uani 1 1 d . . . . .
K002 K 0.25207(4) 0.49717(4) 0.66255(2) 0.03471(12) Uani 1 1 d . . . . .
K003 K 0.73040(4) 0.31107(4) 0.67013(2) 0.04083(13) Uani 1 1 d . . . . .
P004 P 0.43310(5) 0.31940(5) 0.63142(2) 0.03373(14) Uani 1 1 d . . . . .
P005 P 0.38163(5) 0.33831(5) 0.54471(2) 0.03464(14) Uani 1 1 d . . . . .
P006 P 0.31700(5) 0.20576(5) 0.62952(2) 0.03628(15) Uani 1 1 d . . . . .
P007 P 0.22246(6) 0.36714(5) 0.53306(3) 0.04127(17) Uani 1 1 d . . . . .
P008 P 0.17590(5) 0.27276(6) 0.59062(3) 0.04185(16) Uani 1 1 d . . . . .
O009 O 0.06598(15) 0.58826(14) 0.59225(7) 0.0398(4) Uani 1 1 d . . . . .
O00A O 0.67408(17) 0.43550(14) 0.58728(7) 0.0442(4) Uani 1 1 d . . . . .
O00B O 0.05095(15) 0.43015(14) 0.65796(7) 0.0401(4) Uani 1 1 d . . . . .
O00C O 0.53759(15) 0.27255(15) 0.64447(8) 0.0440(4) Uani 1 1 d . . . . .
O00D O 0.42351(15) 0.40673(16) 0.66419(7) 0.0452(5) Uani 1 1 d . . . . .
O00E O 0.89714(16) 0.21385(14) 0.74852(8) 0.0439(4) Uani 1 1 d . . . . .
O00F O 0.81832(18) 0.13319(15) 0.64677(8) 0.0487(5) Uani 1 1 d . . . . .
O00G O 0.26023(16) 0.67157(15) 0.60231(8) 0.0451(4) Uani 1 1 d . . . . .
O00H O 0.74276(17) 0.51956(16) 0.68732(8) 0.0473(5) Uani 1 1 d . . . . .
O00I O 0.82141(17) 0.39084(16) 0.77224(8) 0.0489(5) Uani 1 1 d . . . . .
O00J O 0.74200(16) 0.25685(14) 0.55935(7) 0.0442(4) Uani 1 1 d . . . . .
O00K O 0.36146(17) 0.50244(15) 0.76848(7) 0.0458(5) Uani 1 1 d . . . . .
O00L O 0.18475(17) 0.39025(15) 0.75577(8) 0.0470(5) Uani 1 1 d . . . . .
O00M O 0.38808(17) 0.66420(16) 0.70682(8) 0.0487(5) Uani 1 1 d . . . . .
C00N C 0.2165(2) 0.16463(19) 0.45627(10) 0.0400(6) Uani 1 1 d . . . . .
C00O C 0.1617(2) 0.11670(19) 0.48942(11) 0.0416(6) Uani 1 1 d . . . . .
C00P C 0.3236(2) 0.1428(2) 0.47484(10) 0.0401(6) Uani 1 1 d . . . . .
C00Q C 0.2345(2) 0.06356(19) 0.52849(11) 0.0427(6) Uani 1 1 d . . . . .
C00R C -0.0064(2) 0.5123(2) 0.57590(10) 0.0408(6) Uani 1 1 d . . . . .
H00A H 0.023869 0.462669 0.558309 0.049 Uiso 1 1 calc R U . . .
H00B H -0.067024 0.536734 0.550691 0.049 Uiso 1 1 calc R U . . .
C00S C 0.6659(2) 0.4092(2) 0.53358(11) 0.0456(6) Uani 1 1 d . . . . .
H00C H 0.727667 0.427908 0.522967 0.055 Uiso 1 1 calc R U . . .
H00D H 0.607451 0.441301 0.510418 0.055 Uiso 1 1 calc R U . . .
C00T C 0.3349(2) 0.08019(19) 0.52020(10) 0.0427(6) Uani 1 1 d . . . . .
C00U C 0.0974(2) 0.6268(2) 0.54834(10) 0.0422(6) Uani 1 1 d . . . . .
H00E H 0.037930 0.650085 0.521889 0.051 Uiso 1 1 calc R U . . .
H00F H 0.130470 0.577349 0.532039 0.051 Uiso 1 1 calc R U . . .
C00V C 0.6521(2) 0.3035(2) 0.52934(12) 0.0466(6) Uani 1 1 d . . . . .
H00G H 0.593291 0.284777 0.542614 0.056 Uiso 1 1 calc R U . . .
H00H H 0.639050 0.284161 0.492303 0.056 Uiso 1 1 calc R U . . .
C00W C 0.6692(3) 0.5363(2) 0.59458(12) 0.0495(7) Uani 1 1 d . . . . .
H00I H 0.611554 0.563214 0.568320 0.059 Uiso 1 1 calc R U . . .
H00J H 0.731947 0.566475 0.590417 0.059 Uiso 1 1 calc R U . . .
C00X C 0.0247(2) 0.3631(2) 0.69335(12) 0.0438(6) Uani 1 1 d . . . . .
H00K H -0.019721 0.313747 0.673398 0.053 Uiso 1 1 calc R U . . .
H00L H -0.012211 0.395081 0.716298 0.053 Uiso 1 1 calc R U . . .
C00Y C 0.1711(2) 0.7077(2) 0.56701(11) 0.0423(6) Uani 1 1 d . . . . .
H00M H 0.189147 0.737786 0.536772 0.051 Uiso 1 1 calc R U . . .
H00N H 0.139256 0.755713 0.584859 0.051 Uiso 1 1 calc R U . . .
C00Z C 0.1213(3) 0.3185(2) 0.72630(12) 0.0459(6) Uani 1 1 d . . . . .
H00O H 0.104154 0.271395 0.750353 0.055 Uiso 1 1 calc R U . . .
H00P H 0.157606 0.285852 0.703301 0.055 Uiso 1 1 calc R U . . .
C010 C 0.8892(3) 0.2379(3) 0.80058(11) 0.0513(7) Uani 1 1 d . . . . .
H01A H 0.941773 0.204247 0.826781 0.062 Uiso 1 1 calc R U . . .
H01B H 0.822368 0.218644 0.805191 0.062 Uiso 1 1 calc R U . . .
C011 C 0.1688(3) 0.2237(2) 0.40812(11) 0.0488(7) Uani 1 1 d . . . . .
H01C H 0.110264 0.257622 0.414098 0.073 Uiso 1 1 calc R U . . .
H01D H 0.147089 0.182299 0.377779 0.073 Uiso 1 1 calc R U . . .
H01E H 0.218373 0.268904 0.401647 0.073 Uiso 1 1 calc R U . . .
C012 C -0.0365(2) 0.4707(2) 0.62282(12) 0.0452(6) Uani 1 1 d . . . . .
H01F H -0.065286 0.520517 0.641012 0.054 Uiso 1 1 calc R U . . .
H01G H -0.088634 0.421667 0.611162 0.054 Uiso 1 1 calc R U . . .
C013 C 0.9026(3) 0.3440(3) 0.80846(11) 0.0507(7) Uani 1 1 d . . . . .
H01H H 0.901819 0.360894 0.844679 0.061 Uiso 1 1 calc R U . . .
H01I H 0.968147 0.363828 0.802358 0.061 Uiso 1 1 calc R U . . .
C014 C 0.2833(3) 0.3560(2) 0.78206(12) 0.0494(7) Uani 1 1 d . . . . .
H01J H 0.315455 0.325493 0.756619 0.059 Uiso 1 1 calc R U . . .
H01K H 0.277219 0.308719 0.808613 0.059 Uiso 1 1 calc R U . . .
C015 C 0.3311(3) 0.7441(2) 0.62383(12) 0.0504(7) Uani 1 1 d . . . . .
H01L H 0.299396 0.790952 0.642503 0.060 Uiso 1 1 calc R U . . .
H01M H 0.353824 0.776755 0.595681 0.060 Uiso 1 1 calc R U . . .
C016 C 0.9007(3) 0.0916(2) 0.68490(13) 0.0530(7) Uani 1 1 d . . . . .
H01N H 0.965637 0.117661 0.681020 0.064 Uiso 1 1 calc R U . . .
H01O H 0.901493 0.022683 0.679669 0.064 Uiso 1 1 calc R U . . .
C017 C 0.6560(3) 0.5536(2) 0.64926(13) 0.0506(7) Uani 1 1 d . . . . .
H01P H 0.647577 0.621820 0.654479 0.061 Uiso 1 1 calc R U . . .
H01Q H 0.594743 0.520888 0.653627 0.061 Uiso 1 1 calc R U . . .
C018 C 0.8872(3) 0.1137(2) 0.73972(13) 0.0511(7) Uani 1 1 d . . . . .
H01R H 0.819750 0.092508 0.742558 0.061 Uiso 1 1 calc R U . . .
H01S H 0.938859 0.079938 0.766337 0.061 Uiso 1 1 calc R U . . .
C019 C 0.4344(3) 0.5758(2) 0.78881(12) 0.0516(7) Uani 1 1 d . . . . .
H01T H 0.492523 0.548973 0.814795 0.062 Uiso 1 1 calc R U . . .
H01U H 0.403035 0.624915 0.806214 0.062 Uiso 1 1 calc R U . . .
C01A C 0.4062(3) 0.1766(2) 0.45008(12) 0.0495(7) Uani 1 1 d . . . . .
H01V H 0.392319 0.241640 0.438085 0.074 Uiso 1 1 calc R U . . .
H01W H 0.408273 0.136282 0.420326 0.074 Uiso 1 1 calc R U . . .
H01X H 0.471311 0.173865 0.475846 0.074 Uiso 1 1 calc R U . . .
C01B C 0.3481(3) 0.4386(2) 0.80831(11) 0.0505(7) Uani 1 1 d . . . . .
H01Y H 0.314471 0.471205 0.832501 0.061 Uiso 1 1 calc R U . . .
H H 0.414488 0.415483 0.828603 0.061 Uiso 1 1 calc R U . . .
C01C C 0.2094(3) -0.0011(2) 0.57005(13) 0.0552(8) Uani 1 1 d . . . . .
H01Z H 0.269002 -0.007779 0.599271 0.083 Uiso 1 1 calc R U . . .
HA H 0.189143 -0.063048 0.554790 0.083 Uiso 1 1 calc R U . . .
HB H 0.154029 0.026335 0.582630 0.083 Uiso 1 1 calc R U . . .
C01D C 0.8256(3) 0.4925(2) 0.77791(13) 0.0559(8) Uani 1 1 d . . . . .
H01 H 0.888505 0.516636 0.770473 0.067 Uiso 1 1 calc R U . . .
HC H 0.825623 0.509847 0.814169 0.067 Uiso 1 1 calc R U . . .
C01E C 0.4330(3) 0.0372(3) 0.55178(13) 0.0586(9) Uani 1 1 d . . . . .
H1 H 0.487814 0.082960 0.554940 0.088 Uiso 1 1 calc R U . . .
HD H 0.448591 -0.019369 0.534104 0.088 Uiso 1 1 calc R U . . .
HE H 0.425761 0.020489 0.586614 0.088 Uiso 1 1 calc R U . . .
O01F O 0.5531(3) 0.3769(3) 0.76386(13) 0.0398(9) Uani 0.5 1 d G . P . .
H8 H 0.602489 0.353584 0.752587 0.060 Uiso 0.5 1 d G U P . .
HF H 0.500503 0.383287 0.737952 0.060 Uiso 0.5 1 d G U P . .
C01G C 0.7347(3) 0.5361(3) 0.74022(13) 0.0544(8) Uani 1 1 d . . . . .
H2 H 0.671839 0.507548 0.745345 0.065 Uiso 1 1 calc R U . . .
HG H 0.732577 0.604563 0.746770 0.065 Uiso 1 1 calc R U . . .
C01H C 0.8227(3) 0.1108(2) 0.59360(13) 0.0594(9) Uani 1 1 d . . . . .
H3 H 0.821754 0.041776 0.588560 0.071 Uiso 1 1 calc R U . . .
HH H 0.885568 0.136047 0.586660 0.071 Uiso 1 1 calc R U . . .
C01I C 0.0476(3) 0.1185(2) 0.48168(15) 0.0569(8) Uani 1 1 d . . . . .
H4 H 0.031017 0.106177 0.515060 0.085 Uiso 1 1 calc R U . . .
HI H 0.016870 0.070012 0.456396 0.085 Uiso 1 1 calc R U . . .
HJ H 0.021618 0.180427 0.468619 0.085 Uiso 1 1 calc R U . . .
C01J C 0.4209(3) 0.6972(3) 0.66168(13) 0.0546(8) Uani 1 1 d . . . . .
H5 H 0.445548 0.643631 0.644346 0.065 Uiso 1 1 calc R U . . .
HK H 0.476642 0.742958 0.672694 0.065 Uiso 1 1 calc R U . . .
C01K C 0.4699(3) 0.6186(3) 0.74378(13) 0.0555(8) Uani 1 1 d . . . . .
H6 H 0.523754 0.665161 0.757569 0.067 Uiso 1 1 calc R U . . .
HL H 0.498779 0.568560 0.725799 0.067 Uiso 1 1 calc R U . . .
C01L C 0.7314(3) 0.1553(2) 0.55664(13) 0.0570(8) Uani 1 1 d . . . . .
H7 H 0.726487 0.133524 0.520527 0.068 Uiso 1 1 calc R U . . .
HM H 0.669033 0.136276 0.566610 0.068 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe01 P005 2.3265(8) . ?
Fe01 P006 2.3286(7) . ?
Fe01 P007 2.3169(8) . ?
Fe01 P008 2.3004(8) . ?
Fe01 C00N 2.118(2) . ?
Fe01 C00O 2.088(3) . ?
Fe01 C00P 2.103(3) . ?
Fe01 C00Q 2.058(3) . ?
Fe01 C00T 2.053(3) . ?
K002 O009 2.9842(19) . ?
K002 O00B 2.827(2) . ?
K002 O00D 2.611(2) . ?
K002 O00G 2.903(2) . ?
K002 O00K 2.7756(19) . ?
K002 O00L 3.152(2) . ?
K002 O00M 3.003(2) . ?
K003 O00A 2.7166(19) . ?
K003 O00C 2.561(2) . ?
K003 O00E 2.952(2) . ?
K003 O00F 2.870(2) . ?
K003 O00H 2.935(2) . ?
K003 O00I 2.851(2) . ?
K003 O00J 3.009(2) . ?
K003 C00V 3.540(3) . ?
P004 P005 2.1973(8) . ?
P004 P006 2.2110(10) . ?
P004 O00C 1.506(2) . ?
P004 O00D 1.507(2) . ?
P005 P007 2.1176(10) . ?
P006 P008 2.1265(10) . ?
P007 P008 2.1904(11) . ?
O009 C00R 1.427(3) . ?
O009 C00U 1.413(3) . ?
O00A C00S 1.416(3) . ?
O00A C00W 1.419(4) . ?
O00B C00X 1.413(3) . ?
O00B C012 1.413(3) . ?
O00E C010 1.419(4) . ?
O00E C018 1.414(4) . ?
O00F C016 1.412(4) . ?
O00F C01H 1.427(4) . ?
O00G C00Y 1.406(3) . ?
O00G C015 1.404(4) . ?
O00H C017 1.408(4) . ?
O00H C01G 1.420(4) . ?
O00I C013 1.409(4) . ?
O00I C01D 1.422(4) . ?
O00J C00V 1.420(4) . ?
O00J C01L 1.422(4) . ?
O00K C019 1.422(4) . ?
O00K C01B 1.406(4) . ?
O00L C00Z 1.409(4) . ?
O00L C014 1.411(4) . ?
O00M C01J 1.423(4) . ?
O00M C01K 1.416(4) . ?
C00N C00O 1.425(4) . ?
C00N C00P 1.430(4) . ?
C00N C011 1.499(4) . ?
C00O C00Q 1.427(4) . ?
C00O C01I 1.493(5) . ?
C00P C00T 1.441(4) . ?
C00P C01A 1.486(4) . ?
C00Q C00T 1.432(5) . ?
C00Q C01C 1.504(4) . ?
C00R H00A 0.9700 . ?
C00R H00B 0.9700 . ?
C00R C012 1.489(4) . ?
C00S H00C 0.9700 . ?
C00S H00D 0.9700 . ?
C00S C00V 1.485(4) . ?
C00T C01E 1.492(4) . ?
C00U H00E 0.9700 . ?
C00U H00F 0.9700 . ?
C00U C00Y 1.497(4) . ?
C00V H00G 0.9700 . ?
C00V H00H 0.9700 . ?
C00W H00I 0.9700 . ?
C00W H00J 0.9700 . ?
C00W C017 1.490(4) . ?
C00X H00K 0.9700 . ?
C00X H00L 0.9700 . ?
C00X C00Z 1.499(4) . ?
C00Y H00M 0.9700 . ?
C00Y H00N 0.9700 . ?
C00Z H00O 0.9700 . ?
C00Z H00P 0.9700 . ?
C010 H01A 0.9700 . ?
C010 H01B 0.9700 . ?
C010 C013 1.496(5) . ?
C011 H01C 0.9600 . ?
C011 H01D 0.9600 . ?
C011 H01E 0.9600 . ?
C012 H01F 0.9700 . ?
C012 H01G 0.9700 . ?
C013 H01H 0.9700 . ?
C013 H01I 0.9700 . ?
C014 H01J 0.9700 . ?
C014 H01K 0.9700 . ?
C014 C01B 1.500(5) . ?
C015 H01L 0.9700 . ?
C015 H01M 0.9700 . ?
C015 C01J 1.501(5) . ?
C016 H01N 0.9700 . ?
C016 H01O 0.9700 . ?
C016 C018 1.507(5) . ?
C017 H01P 0.9700 . ?
C017 H01Q 0.9700 . ?
C018 H01R 0.9700 . ?
C018 H01S 0.9700 . ?
C019 H01T 0.9700 . ?
C019 H01U 0.9700 . ?
C019 C01K 1.489(5) . ?
C01A H01V 0.9600 . ?
C01A H01W 0.9600 . ?
C01A H01X 0.9600 . ?
C01B H01Y 0.9700 . ?
C01B H 0.9700 . ?
C01C H01Z 0.9600 . ?
C01C HA 0.9600 . ?
C01C HB 0.9600 . ?
C01D H01 0.9700 . ?
C01D HC 0.9700 . ?
C01D C01G 1.489(5) . ?
C01E H1 0.9600 . ?
C01E HD 0.9600 . ?
C01E HE 0.9600 . ?
O01F H8 0.8502 . ?
O01F HF 0.8501 . ?
C01G H2 0.9700 . ?
C01G HG 0.9700 . ?
C01H H3 0.9700 . ?
C01H HH 0.9700 . ?
C01H C01L 1.489(5) . ?
C01I H4 0.9600 . ?
C01I HI 0.9600 . ?
C01I HJ 0.9600 . ?
C01J H5 0.9700 . ?
C01J HK 0.9700 . ?
C01K H6 0.9700 . ?
C01K HL 0.9700 . ?
C01L H7 0.9700 . ?
C01L HM 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
P005 Fe01 P006 85.17(3) . . ?
P007 Fe01 P005 54.27(3) . . ?
P007 Fe01 P006 92.91(3) . . ?
P008 Fe01 P005 94.07(3) . . ?
P008 Fe01 P006 54.69(3) . . ?
P008 Fe01 P007 56.64(3) . . ?
C00N Fe01 P005 111.40(8) . . ?
C00N Fe01 P006 162.36(8) . . ?
C00N Fe01 P007 101.64(8) . . ?
C00N Fe01 P008 126.75(9) . . ?
C00O Fe01 P005 149.85(8) . . ?
C00O Fe01 P006 124.71(8) . . ?
C00O Fe01 P007 113.89(8) . . ?
C00O Fe01 P008 100.41(9) . . ?
C00O Fe01 C00N 39.60(11) . . ?
C00O Fe01 C00P 67.21(12) . . ?
C00P Fe01 P005 94.45(9) . . ?
C00P Fe01 P006 137.01(8) . . ?
C00P Fe01 P007 121.43(8) . . ?
C00P Fe01 P008 166.19(8) . . ?
C00P Fe01 C00N 39.58(11) . . ?
C00Q Fe01 P005 154.48(9) . . ?
C00Q Fe01 P006 95.45(8) . . ?
C00Q Fe01 P007 150.67(9) . . ?
C00Q Fe01 P008 107.14(9) . . ?
C00Q Fe01 C00N 67.01(11) . . ?
C00Q Fe01 C00O 40.26(11) . . ?
C00Q Fe01 C00P 67.83(12) . . ?
C00T Fe01 P005 114.00(10) . . ?
C00T Fe01 P006 101.05(8) . . ?
C00T Fe01 P007 161.17(9) . . ?
C00T Fe01 P008 142.19(9) . . ?
C00T Fe01 C00N 67.31(11) . . ?
C00T Fe01 C00O 68.01(12) . . ?
C00T Fe01 C00P 40.55(11) . . ?
C00T Fe01 C00Q 40.77(13) . . ?
O009 K002 O00L 108.33(6) . . ?
O009 K002 O00M 103.96(6) . . ?
O00B K002 O009 57.99(6) . . ?
O00B K002 O00G 114.54(6) . . ?
O00B K002 O00L 55.00(6) . . ?
O00B K002 O00M 138.98(6) . . ?
O00D K002 O009 144.53(6) . . ?
O00D K002 O00B 131.87(7) . . ?
O00D K002 O00G 105.22(7) . . ?
O00D K002 O00K 75.43(6) . . ?
O00D K002 O00L 100.17(6) . . ?
O00D K002 O00M 85.32(7) . . ?
O00G K002 O009 56.83(6) . . ?
O00G K002 O00L 149.62(6) . . ?
O00G K002 O00M 57.17(6) . . ?
O00K K002 O009 138.64(6) . . ?
O00K K002 O00B 108.43(6) . . ?
O00K K002 O00G 115.39(6) . . ?
O00K K002 O00L 55.67(6) . . ?
O00K K002 O00M 58.59(6) . . ?
O00M K002 O00L 109.54(6) . . ?
O00A K003 O00E 148.42(6) . . ?
O00A K003 O00F 115.60(6) . . ?
O00A K003 O00H 58.91(6) . . ?
O00A K003 O00I 117.18(7) . . ?
O00A K003 O00J 58.39(6) . . ?
O00A K003 C00V 41.48(7) . . ?
O00C K003 O00A 82.09(7) . . ?
O00C K003 O00E 128.81(6) . . ?
O00C K003 O00F 101.82(7) . . ?
O00C K003 O00H 105.19(7) . . ?
O00C K003 O00I 119.72(7) . . ?
O00C K003 O00J 89.19(7) . . ?
O00C K003 C00V 72.69(7) . . ?
O00E K003 O00J 109.46(6) . . ?
O00E K003 C00V 132.63(7) . . ?
O00F K003 O00E 57.93(6) . . ?
O00F K003 O00H 150.99(7) . . ?
O00F K003 O00J 57.45(6) . . ?
O00F K003 C00V 77.87(7) . . ?
O00H K003 O00E 110.13(6) . . ?
O00H K003 O00J 112.25(6) . . ?
O00H K003 C00V 100.21(7) . . ?
O00I K003 O00E 57.45(6) . . ?
O00I K003 O00F 115.33(6) . . ?
O00I K003 O00H 58.58(6) . . ?
O00I K003 O00J 150.70(7) . . ?
O00I K003 C00V 156.65(7) . . ?
O00J K003 C00V 23.27(6) . . ?
P005 P004 P006 91.21(3) . . ?
O00C P004 P005 108.77(9) . . ?
O00C P004 P006 107.77(9) . . ?
O00C P004 O00D 115.26(12) . . ?
O00D P004 P005 115.52(9) . . ?
O00D P004 P006 115.64(9) . . ?
P004 P005 Fe01 91.64(3) . . ?
P007 P005 Fe01 62.64(3) . . ?
P007 P005 P004 102.69(4) . . ?
P004 P006 Fe01 91.24(3) . . ?
P008 P006 Fe01 61.98(3) . . ?
P008 P006 P004 103.60(4) . . ?
P005 P007 Fe01 63.10(3) . . ?
P005 P007 P008 103.60(4) . . ?
P008 P007 Fe01 61.30(3) . . ?
P006 P008 Fe01 63.33(3) . . ?
P006 P008 P007 102.52(4) . . ?
P007 P008 Fe01 62.06(3) . . ?
C00R O009 K002 105.71(15) . . ?
C00U O009 K002 106.43(16) . . ?
C00U O009 C00R 111.0(2) . . ?
C00S O00A K003 123.41(17) . . ?
C00W O00A K003 122.55(16) . . ?
C00W O00A C00S 113.0(2) . . ?
C00X O00B K002 125.34(16) . . ?
C012 O00B K002 121.76(17) . . ?
C012 O00B C00X 112.5(2) . . ?
P004 O00C K003 142.23(13) . . ?
P004 O00D K002 125.24(11) . . ?
C010 O00E K003 108.94(18) . . ?
C018 O00E K003 108.41(17) . . ?
C018 O00E C010 111.1(2) . . ?
C016 O00F K003 119.80(18) . . ?
C016 O00F C01H 112.0(3) . . ?
C01H O00F K003 120.53(17) . . ?
C00Y O00G K002 120.69(17) . . ?
C015 O00G K002 119.96(17) . . ?
C015 O00G C00Y 112.6(2) . . ?
C017 O00H K003 102.74(17) . . ?
C017 O00H C01G 112.1(2) . . ?
C01G O00H K003 106.98(18) . . ?
C013 O00I K003 121.41(18) . . ?
C013 O00I C01D 112.8(3) . . ?
C01D O00I K003 118.70(17) . . ?
C00V O00J K003 99.87(16) . . ?
C00V O00J C01L 111.5(2) . . ?
C01L O00J K003 105.59(16) . . ?
C019 O00K K002 122.17(17) . . ?
C01B O00K K002 125.26(18) . . ?
C01B O00K C019 112.5(2) . . ?
C00Z O00L K002 99.68(15) . . ?
C00Z O00L C014 113.0(2) . . ?
C014 O00L K002 96.83(17) . . ?
C01J O00M K002 102.55(18) . . ?
C01K O00M K002 101.96(18) . . ?
C01K O00M C01J 110.9(3) . . ?
C00O C00N Fe01 69.05(15) . . ?
C00O C00N C00P 108.7(2) . . ?
C00O C00N C011 125.5(3) . . ?
C00P C00N Fe01 69.65(14) . . ?
C00P C00N C011 125.7(3) . . ?
C011 C00N Fe01 129.76(19) . . ?
C00N C00O Fe01 71.35(15) . . ?
C00N C00O C00Q 107.9(3) . . ?
C00N C00O C01I 125.0(3) . . ?
C00Q C00O Fe01 68.73(16) . . ?
C00Q C00O C01I 127.0(3) . . ?
C01I C00O Fe01 128.1(2) . . ?
C00N C00P Fe01 70.77(15) . . ?
C00N C00P C00T 107.3(3) . . ?
C00N C00P C01A 125.5(3) . . ?
C00T C00P Fe01 67.86(14) . . ?
C00T C00P C01A 127.2(3) . . ?
C01A C00P Fe01 128.2(2) . . ?
C00O C00Q Fe01 71.01(15) . . ?
C00O C00Q C00T 108.2(2) . . ?
C00O C00Q C01C 125.7(3) . . ?
C00T C00Q Fe01 69.45(15) . . ?
C00T C00Q C01C 126.0(3) . . ?
C01C C00Q Fe01 126.6(2) . . ?
O009 C00R H00A 109.6 . . ?
O009 C00R H00B 109.6 . . ?
O009 C00R C012 110.3(2) . . ?
H00A C00R H00B 108.1 . . ?
C012 C00R H00A 109.6 . . ?
C012 C00R H00B 109.6 . . ?
O00A C00S H00C 110.1 . . ?
O00A C00S H00D 110.1 . . ?
O00A C00S C00V 107.9(2) . . ?
H00C C00S H00D 108.4 . . ?
C00V C00S H00C 110.1 . . ?
C00V C00S H00D 110.1 . . ?
C00P C00T Fe01 71.59(15) . . ?
C00P C00T C01E 126.2(3) . . ?
C00Q C00T Fe01 69.78(15) . . ?
C00Q C00T C00P 107.8(2) . . ?
C00Q C00T C01E 125.9(3) . . ?
C01E C00T Fe01 125.8(2) . . ?
O009 C00U H00E 109.8 . . ?
O009 C00U H00F 109.8 . . ?
O009 C00U C00Y 109.2(2) . . ?
H00E C00U H00F 108.3 . . ?
C00Y C00U H00E 109.8 . . ?
C00Y C00U H00F 109.8 . . ?
K003 C00V H00G 72.7 . . ?
K003 C00V H00H 164.4 . . ?
O00J C00V K003 56.86(13) . . ?
O00J C00V C00S 109.9(2) . . ?
O00J C00V H00G 109.7 . . ?
O00J C00V H00H 109.7 . . ?
C00S C00V K003 83.93(16) . . ?
C00S C00V H00G 109.7 . . ?
C00S C00V H00H 109.7 . . ?
H00G C00V H00H 108.2 . . ?
O00A C00W H00I 110.1 . . ?
O00A C00W H00J 110.1 . . ?
O00A C00W C017 107.9(2) . . ?
H00I C00W H00J 108.4 . . ?
C017 C00W H00I 110.1 . . ?
C017 C00W H00J 110.1 . . ?
O00B C00X H00K 109.9 . . ?
O00B C00X H00L 109.9 . . ?
O00B C00X C00Z 109.0(2) . . ?
H00K C00X H00L 108.3 . . ?
C00Z C00X H00K 109.9 . . ?
C00Z C00X H00L 109.9 . . ?
O00G C00Y C00U 109.2(2) . . ?
O00G C00Y H00M 109.8 . . ?
O00G C00Y H00N 109.8 . . ?
C00U C00Y H00M 109.8 . . ?
C00U C00Y H00N 109.8 . . ?
H00M C00Y H00N 108.3 . . ?
O00L C00Z C00X 109.6(2) . . ?
O00L C00Z H00O 109.7 . . ?
O00L C00Z H00P 109.7 . . ?
C00X C00Z H00O 109.7 . . ?
C00X C00Z H00P 109.7 . . ?
H00O C00Z H00P 108.2 . . ?
O00E C010 H01A 109.8 . . ?
O00E C010 H01B 109.8 . . ?
O00E C010 C013 109.2(2) . . ?
H01A C010 H01B 108.3 . . ?
C013 C010 H01A 109.8 . . ?
C013 C010 H01B 109.8 . . ?
C00N C011 H01C 109.5 . . ?
C00N C011 H01D 109.5 . . ?
C00N C011 H01E 109.5 . . ?
H01C C011 H01D 109.5 . . ?
H01C C011 H01E 109.5 . . ?
H01D C011 H01E 109.5 . . ?
O00B C012 C00R 109.4(2) . . ?
O00B C012 H01F 109.8 . . ?
O00B C012 H01G 109.8 . . ?
C00R C012 H01F 109.8 . . ?
C00R C012 H01G 109.8 . . ?
H01F C012 H01G 108.2 . . ?
O00I C013 C010 108.6(3) . . ?
O00I C013 H01H 110.0 . . ?
O00I C013 H01I 110.0 . . ?
C010 C013 H01H 110.0 . . ?
C010 C013 H01I 110.0 . . ?
H01H C013 H01I 108.3 . . ?
O00L C014 H01J 109.8 . . ?
O00L C014 H01K 109.8 . . ?
O00L C014 C01B 109.2(3) . . ?
H01J C014 H01K 108.3 . . ?
C01B C014 H01J 109.8 . . ?
C01B C014 H01K 109.8 . . ?
O00G C015 H01L 110.2 . . ?
O00G C015 H01M 110.2 . . ?
O00G C015 C01J 107.5(3) . . ?
H01L C015 H01M 108.5 . . ?
C01J C015 H01L 110.2 . . ?
C01J C015 H01M 110.2 . . ?
O00F C016 H01N 109.9 . . ?
O00F C016 H01O 109.9 . . ?
O00F C016 C018 108.7(3) . . ?
H01N C016 H01O 108.3 . . ?
C018 C016 H01N 109.9 . . ?
C018 C016 H01O 109.9 . . ?
O00H C017 C00W 109.9(3) . . ?
O00H C017 H01P 109.7 . . ?
O00H C017 H01Q 109.7 . . ?
C00W C017 H01P 109.7 . . ?
C00W C017 H01Q 109.7 . . ?
H01P C017 H01Q 108.2 . . ?
O00E C018 C016 108.9(2) . . ?
O00E C018 H01R 109.9 . . ?
O00E C018 H01S 109.9 . . ?
C016 C018 H01R 109.9 . . ?
C016 C018 H01S 109.9 . . ?
H01R C018 H01S 108.3 . . ?
O00K C019 H01T 109.9 . . ?
O00K C019 H01U 109.9 . . ?
O00K C019 C01K 108.7(2) . . ?
H01T C019 H01U 108.3 . . ?
C01K C019 H01T 109.9 . . ?
C01K C019 H01U 109.9 . . ?
C00P C01A H01V 109.5 . . ?
C00P C01A H01W 109.5 . . ?
C00P C01A H01X 109.5 . . ?
H01V C01A H01W 109.5 . . ?
H01V C01A H01X 109.5 . . ?
H01W C01A H01X 109.5 . . ?
O00K C01B C014 108.4(2) . . ?
O00K C01B H01Y 110.0 . . ?
O00K C01B H 110.0 . . ?
C014 C01B H01Y 110.0 . . ?
C014 C01B H 110.0 . . ?
H01Y C01B H 108.4 . . ?
C00Q C01C H01Z 109.5 . . ?
C00Q C01C HA 109.5 . . ?
C00Q C01C HB 109.5 . . ?
H01Z C01C HA 109.5 . . ?
H01Z C01C HB 109.5 . . ?
HA C01C HB 109.5 . . ?
O00I C01D H01 109.8 . . ?
O00I C01D HC 109.8 . . ?
O00I C01D C01G 109.4(3) . . ?
H01 C01D HC 108.2 . . ?
C01G C01D H01 109.8 . . ?
C01G C01D HC 109.8 . . ?
C00T C01E H1 109.5 . . ?
C00T C01E HD 109.5 . . ?
C00T C01E HE 109.5 . . ?
H1 C01E HD 109.5 . . ?
H1 C01E HE 109.5 . . ?
HD C01E HE 109.5 . . ?
H8 O01F HF 109.5 . . ?
O00H C01G C01D 108.8(3) . . ?
O00H C01G H2 109.9 . . ?
O00H C01G HG 109.9 . . ?
C01D C01G H2 109.9 . . ?
C01D C01G HG 109.9 . . ?
H2 C01G HG 108.3 . . ?
O00F C01H H3 110.1 . . ?
O00F C01H HH 110.1 . . ?
O00F C01H C01L 107.9(3) . . ?
H3 C01H HH 108.4 . . ?
C01L C01H H3 110.1 . . ?
C01L C01H HH 110.1 . . ?
C00O C01I H4 109.5 . . ?
C00O C01I HI 109.5 . . ?
C00O C01I HJ 109.5 . . ?
H4 C01I HI 109.5 . . ?
H4 C01I HJ 109.5 . . ?
HI C01I HJ 109.5 . . ?
O00M C01J C015 108.5(3) . . ?
O00M C01J H5 110.0 . . ?
O00M C01J HK 110.0 . . ?
C015 C01J H5 110.0 . . ?
C015 C01J HK 110.0 . . ?
H5 C01J HK 108.4 . . ?
O00M C01K C019 111.4(3) . . ?
O00M C01K H6 109.3 . . ?
O00M C01K HL 109.3 . . ?
C019 C01K H6 109.3 . . ?
C019 C01K HL 109.3 . . ?
H6 C01K HL 108.0 . . ?
O00J C01L C01H 109.0(3) . . ?
O00J C01L H7 109.9 . . ?
O00J C01L HM 109.9 . . ?
C01H C01L H7 109.9 . . ?
C01H C01L HM 109.9 . . ?
H7 C01L HM 108.3 . . ?

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
Fe01 C00N C00O C00Q -59.25(18) . . . . ?
Fe01 C00N C00O C01I 124.0(3) . . . . ?
Fe01 C00N C00P C00T 58.19(17) . . . . ?
Fe01 C00N C00P C01A -123.7(3) . . . . ?
Fe01 C00O C00Q C00T -59.73(18) . . . . ?
Fe01 C00O C00Q C01C 122.0(3) . . . . ?
Fe01 C00P C00T C00Q 60.67(18) . . . . ?
Fe01 C00P C00T C01E -121.4(3) . . . . ?
Fe01 C00Q C00T C00P -61.83(18) . . . . ?
Fe01 C00Q C00T C01E 120.2(3) . . . . ?
K002 O009 C00R C012 63.4(2) . . . . ?
K002 O009 C00U C00Y -66.8(2) . . . . ?
K002 O00B C00X C00Z -11.4(3) . . . . ?
K002 O00B C012 C00R 26.7(3) . . . . ?
K002 O00G C00Y C00U -25.7(3) . . . . ?
K002 O00G C015 C01J 27.1(3) . . . . ?
K002 O00K C019 C01K -22.2(4) . . . . ?
K002 O00K C01B C014 12.3(4) . . . . ?
K002 O00L C00Z C00X -69.9(2) . . . . ?
K002 O00L C014 C01B 71.5(2) . . . . ?
K002 O00M C01J C015 71.4(3) . . . . ?
K002 O00M C01K C019 -66.2(3) . . . . ?
K003 O00A C00S C00V 21.8(3) . . . . ?
K003 O00A C00W C017 -23.0(3) . . . . ?
K003 O00E C010 C013 -61.9(3) . . . . ?
K003 O00E C018 C016 62.8(3) . . . . ?
K003 O00F C016 C018 33.6(3) . . . . ?
K003 O00F C01H C01L -32.2(4) . . . . ?
K003 O00H C017 C00W -66.6(3) . . . . ?
K003 O00H C01G C01D 64.4(3) . . . . ?
K003 O00I C013 C010 -31.9(3) . . . . ?
K003 O00I C01D C01G 31.8(3) . . . . ?
K003 O00J C00V C00S 68.3(2) . . . . ?
K003 O00J C01L C01H -66.1(3) . . . . ?
P005 P004 O00C K003 92.80(19) . . . . ?
P005 P004 O00D K002 59.31(15) . . . . ?
P006 P004 O00C K003 -169.60(15) . . . . ?
P006 P004 O00D K002 -45.47(15) . . . . ?
O009 C00R C012 O00B -62.7(3) . . . . ?
O009 C00U C00Y O00G 63.8(3) . . . . ?
O00A C00S C00V K003 -13.8(2) . . . . ?
O00A C00S C00V O00J -65.3(3) . . . . ?
O00A C00W C017 O00H 63.3(3) . . . . ?
O00B C00X C00Z O00L 60.4(3) . . . . ?
O00C P004 O00D K002 -172.40(12) . . . . ?
O00D P004 O00C K003 -38.8(2) . . . . ?
O00E C010 C013 O00I 63.3(3) . . . . ?
O00F C016 C018 O00E -65.7(3) . . . . ?
O00F C01H C01L O00J 68.0(4) . . . . ?
O00G C015 C01J O00M -69.5(3) . . . . ?
O00I C01D C01G O00H -66.4(4) . . . . ?
O00K C019 C01K O00M 63.6(4) . . . . ?
O00L C014 C01B O00K -63.6(3) . . . . ?
C00N C00O C00Q Fe01 60.90(18) . . . . ?
C00N C00O C00Q C00T 1.2(3) . . . . ?
C00N C00O C00Q C01C -177.1(3) . . . . ?
C00N C00P C00T Fe01 -60.03(18) . . . . ?
C00N C00P C00T C00Q 0.6(3) . . . . ?
C00N C00P C00T C01E 178.6(3) . . . . ?
C00O C00N C00P Fe01 -58.12(18) . . . . ?
C00O C00N C00P C00T 0.1(3) . . . . ?
C00O C00N C00P C01A 178.2(2) . . . . ?
C00O C00Q C00T Fe01 60.71(18) . . . . ?
C00O C00Q C00T C00P -1.1(3) . . . . ?
C00O C00Q C00T C01E -179.1(3) . . . . ?
C00P C00N C00O Fe01 58.48(18) . . . . ?
C00P C00N C00O C00Q -0.8(3) . . . . ?
C00P C00N C00O C01I -177.5(3) . . . . ?
C00R O009 C00U C00Y 178.6(2) . . . . ?
C00S O00A C00W C017 168.1(3) . . . . ?
C00U O009 C00R C012 178.5(2) . . . . ?
C00V O00J C01L C01H -173.6(3) . . . . ?
C00W O00A C00S C00V -169.5(3) . . . . ?
C00X O00B C012 C00R -160.4(2) . . . . ?
C00Y O00G C015 C01J 178.5(3) . . . . ?
C00Z O00L C014 C01B 175.1(2) . . . . ?
C010 O00E C018 C016 -177.6(3) . . . . ?
C011 C00N C00O Fe01 -124.6(3) . . . . ?
C011 C00N C00O C00Q 176.1(2) . . . . ?
C011 C00N C00O C01I -0.6(4) . . . . ?
C011 C00N C00P Fe01 125.0(3) . . . . ?
C011 C00N C00P C00T -176.8(2) . . . . ?
C011 C00N C00P C01A 1.3(4) . . . . ?
C012 O00B C00X C00Z 175.9(2) . . . . ?
C013 O00I C01D C01G -177.2(3) . . . . ?
C014 O00L C00Z C00X -171.7(2) . . . . ?
C015 O00G C00Y C00U -176.8(2) . . . . ?
C016 O00F C01H C01L 178.4(3) . . . . ?
C017 O00H C01G C01D 176.3(3) . . . . ?
C018 O00E C010 C013 178.7(3) . . . . ?
C019 O00K C01B C014 -171.2(3) . . . . ?
C01A C00P C00T Fe01 121.9(3) . . . . ?
C01A C00P C00T C00Q -177.4(3) . . . . ?
C01A C00P C00T C01E 0.5(4) . . . . ?
C01B O00K C019 C01K 161.2(3) . . . . ?
C01C C00Q C00T Fe01 -121.0(3) . . . . ?
C01C C00Q C00T C00P 177.2(3) . . . . ?
C01C C00Q C00T C01E -0.8(5) . . . . ?
C01D O00I C013 C010 178.0(3) . . . . ?
C01G O00H C017 C00W 178.9(3) . . . . ?
C01H O00F C016 C018 -176.7(3) . . . . ?
C01I C00O C00Q Fe01 -122.4(3) . . . . ?
C01I C00O C00Q C00T 177.8(3) . . . . ?
C01I C00O C00Q C01C -0.5(5) . . . . ?
C01J O00M C01K C019 -174.8(3) . . . . ?
C01K O00M C01J C015 179.6(3) . . . . ?
C01L O00J C00V K003 111.2(2) . . . . ?
C01L O00J C00V C00S 179.5(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.314
_oxdiff_exptl_absorpt_empirical_full_min 0.750
####################################################################### 
# 
# 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_dk27_final2
_database_code_depnum_ccdc_archive 'CCDC 2479899'
loop_
_audit_author_name
_audit_author_address
'Manfred Scheer'
;University of Regensburg
Germany
;
_audit_update_record             
;
2025-08-12 deposited with the CCDC.	2025-11-12 downloaded from the CCDC.
;
_audit_creation_date             2025-08-10
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_chemical_formula_moiety         'C26 H47 Fe K2 O4 P5 Se2'
_chemical_formula_sum            'C26 H47 Fe K2 O4 P5 Se2'
_chemical_formula_weight         870.490
_chemical_oxdiff_formula         C26H47FeP5Se2K2O4
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.01788 0.00908 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Fe -1.13125 3.15233 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
K 0.38695 1.06752 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
O 0.04960 0.03234 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
P 0.29730 0.43501 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Se -0.78781 1.13964 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   11.9313(6)
_cell_length_b                   12.4517(4)
_cell_length_c                   12.8425(6)
_cell_angle_alpha                105.191(4)
_cell_angle_beta                 90.312(4)
_cell_angle_gamma                94.241(4)
_cell_volume                     1835.63(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8718
_cell_measurement_temperature    123
_cell_measurement_theta_max      66.0950
_cell_measurement_theta_min      5.0060
_exptl_absorpt_coefficient_mu    9.895
_exptl_absorpt_correction_T_max  0.624
_exptl_absorpt_correction_T_min  0.382
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark brown'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_description       block
_exptl_crystal_F_000             885.327
_exptl_crystal_size_max          0.2632
_exptl_crystal_size_mid          0.1289
_exptl_crystal_size_min          0.1206
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_av_unetI/netI     0.0372
_diffrn_reflns_Laue_measured_fraction_full 0.9898
_diffrn_reflns_Laue_measured_fraction_max 0.9898
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            19066
_diffrn_reflns_point_group_measured_fraction_full 0.9898
_diffrn_reflns_point_group_measured_fraction_max 0.9898
_diffrn_reflns_theta_full        66.6404
_diffrn_reflns_theta_max         66.64
_diffrn_reflns_theta_min         3.72
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2548
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.9898
_diffrn_measured_fraction_theta_max 0.9898
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -35.00   57.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       41.2837  -38.0000   90.0000 92

#__ type_ start__ end____ width___ exp.time_
  2 omega    2.00   91.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       41.2837 -125.0000   30.0000 89

#__ type_ start__ end____ width___ exp.time_
  3 omega   17.00  115.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       41.2837   57.0000 -120.0000 98

#__ type_ start__ end____ width___ exp.time_
  4 omega   77.00  119.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -93.0000   15.2900 42

#__ type_ start__ end____ width___ exp.time_
  5 omega    8.00   73.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -90.0000 -154.6124 65

#__ type_ start__ end____ width___ exp.time_
  6 omega   82.00  109.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -90.0000 -154.6124 27

#__ type_ start__ end____ width___ exp.time_
  7 omega   75.00  119.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -93.0000  -67.7710 44

#__ type_ start__ end____ width___ exp.time_
  8 omega   34.00  110.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   15.0000   30.0000 76

#__ type_ start__ end____ width___ exp.time_
  9 omega  120.00  176.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   15.0000   30.0000 56

#__ type_ start__ end____ width___ exp.time_
 10 omega   80.00  107.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  111.0000    0.0000 27

#__ type_ start__ end____ width___ exp.time_
 11 omega   22.00   67.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -95.0000 -120.0000 45

#__ type_ start__ end____ width___ exp.time_
 12 omega   22.00   68.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -30.0000   30.0000 46

#__ type_ start__ end____ width___ exp.time_
 13 omega   18.00   59.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -30.0000  -30.0000 41

#__ type_ start__ end____ width___ exp.time_
 14 omega   75.00  117.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   61.0000  -90.0000 42

#__ type_ start__ end____ width___ exp.time_
 15 omega  135.00  164.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   61.0000  -90.0000 29

#__ type_ start__ end____ width___ exp.time_
 16 omega   23.00  124.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -60.0000  -45.6808 101

#__ type_ start__ end____ width___ exp.time_
 17 omega   34.00   77.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -95.0000  -30.0000 43

#__ type_ start__ end____ width___ exp.time_
 18 omega   33.00   58.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   15.0000  -90.0000 25

#__ type_ start__ end____ width___ exp.time_
 19 omega  113.00  160.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   15.0000  -90.0000 47

#__ type_ start__ end____ width___ exp.time_
 20 omega   45.00   81.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -95.0000   90.0000 36

#__ type_ start__ end____ width___ exp.time_
 21 omega   40.00   71.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -93.0000  -67.7710 31

#__ type_ start__ end____ width___ exp.time_
 22 omega  124.00  172.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  111.0000    0.0000 48

#__ type_ start__ end____ width___ exp.time_
 23 omega   26.00   54.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -93.0000   15.2900 28

#__ type_ start__ end____ width___ exp.time_
 24 omega   17.00   77.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000 -111.0000 -180.0000 60

#__ type_ start__ end____ width___ exp.time_
 25 omega   25.00  119.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -93.0000  136.6252 94

#__ type_ start__ end____ width___ exp.time_
 26 omega    8.00  120.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       41.2837   77.0000   90.0000 112

#__ type_ start__ end____ width___ exp.time_
 27 omega   15.00  117.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       41.2837   38.0000 -150.0000 102

#__ type_ start__ end____ width___ exp.time_
 28 omega    8.00  120.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       41.2837   77.0000  -90.0000 112

#__ type_ start__ end____ width___ exp.time_
 29 omega    8.00  120.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       41.2837   77.0000    0.0000 112

#__ type_ start__ end____ width___ exp.time_
 30 omega   66.00   92.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   45.0000  120.0000 26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0539091000
_diffrn_orient_matrix_UB_12      0.0679832000
_diffrn_orient_matrix_UB_13      0.1026587000
_diffrn_orient_matrix_UB_21      0.1093865000
_diffrn_orient_matrix_UB_22      0.0018717000
_diffrn_orient_matrix_UB_23      0.0649595000
_diffrn_orient_matrix_UB_31      0.0436232000
_diffrn_orient_matrix_UB_32      0.1091405000
_diffrn_orient_matrix_UB_33      -0.0265045000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              14
_reflns_limit_h_min              -14
_reflns_limit_k_max              14
_reflns_limit_k_min              -14
_reflns_limit_l_max              15
_reflns_limit_l_min              0
_reflns_number_gt                5789
_reflns_number_total             6421
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-alpha (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.4835
_refine_diff_density_min         -0.4491
_refine_diff_density_rms         0.0869
_refine_ls_d_res_high            0.8398
_refine_ls_d_res_low             11.8947
_refine_ls_goodness_of_fit_ref   1.0788
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     784
_refine_ls_number_reflns         6421
_refine_ls_number_restraints     438
_refine_ls_R_factor_all          0.0322
_refine_ls_R_factor_gt           0.0268
_refine_ls_restrained_S_all      1.0392
_refine_ls_shift/su_max          0.0009
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0270P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0579
_refine_ls_wR_factor_ref         0.0604
_olex2_refinement_description    
;
1. Rigid body (RIGU) restrains
 C9, H9a, H9b, H9c, C8, H8a, H8b, H8c, C10, H10a, H10b, H10c, C6, H6a, H6b,
 H6c, C7, H7a, H7b, H7c
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C15, H15a, H15b, C17, C16, H16a, H16b, H17a, H17b, C18, H18a, H18b, C11, H11a,
  H11b, C12, H12a, H12b, C13, H13a, H13b, C14, H14a, H14b, C22, H22a, H22b, C21,
  H21a, H21b, C20, H20a, H20b, C25, H25b, C23, H23a, H23b, C24, H24a, H24b,
 H25a, C26, H26a, H26b, C19, H19a, H19b
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
;
_olex2_refine_details            
;
Refinement using NoSpherA2, an implementation of
NOn-SPHERical Atom-form-factors in Olex2.
Please cite:
F. Kleemiss et al. Chem. Sci. DOI 10.1039/D0SC05526C - 2021
NoSpherA2 implementation of HAR makes use of
tailor-made aspherical atomic form factors calculated
on-the-fly from a Hirshfeld-partitioned electron density (ED) - not from
spherical-atom form factors.

The ED is calculated from a gaussian basis set single determinant SCF
wavefunction - either Hartree-Fock or DFT using selected funtionals
- for a fragment of the crystal.
This fragment can be embedded in an electrostatic crystal field by employing cluster charges
or modelled using implicit solvation models, depending on the software used.
The following options were used:
   SOFTWARE:       ORCA 5.0
   PARTITIONING:   NoSpherA2
   INT ACCURACY:   Normal
   METHOD:         r2SCAN
   BASIS SET:      def2-TZVP
   CHARGE:         3
   MULTIPLICITY:   1
   DATE:           2025-08-10_23-37-50
;
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_refinement_flags_posn
_atom_site_refinement_flags_adp
Se1 Se 0.14934(2) 0.407565(18) 0.57282(2) 0.02017(7) Uani 1.000000 . .
Se2 Se 0.33337(2) 0.618898(19) 0.49707(2) 0.02364(7) Uani 1.000000 . .
Fe1 Fe 0.25782(3) 0.78346(3) 0.83046(3) 0.01518(9) Uani 1.000000 . .
K2 K 0.90042(4) 0.51298(4) 0.64949(4) 0.02239(12) Uani 1.000000 . .
K1 K 0.61459(4) 0.65816(4) 0.57319(4) 0.02286(12) Uani 1.000000 . .
P1 P 0.23468(5) 0.57473(4) 0.62552(5) 0.01745(12) Uani 1.000000 . .
P5 P 0.13075(5) 0.71240(4) 0.69011(5) 0.01898(13) Uani 1.000000 . .
P2 P 0.34804(5) 0.62226(5) 0.76637(5) 0.02242(14) Uani 1.000000 . .
P4 P 0.08731(5) 0.68567(5) 0.84387(5) 0.02625(15) Uani 1.000000 . .
P3 P 0.23750(6) 0.62444(5) 0.89619(6) 0.02921(15) Uani 1.000000 . .
O1 O 0.74532(13) 0.85510(13) 0.65532(14) 0.0249(4) Uani 1.000000 . .
O3 O 0.72048(16) 0.62112(14) 0.77010(15) 0.0309(4) Uani 1.000000 . .
O2 O 0.57766(17) 0.76793(16) 0.41062(16) 0.0377(5) Uani 1.000000 . .
O4 O 0.88864(19) 0.36385(16) 0.76325(18) 0.0462(5) Uani 1.000000 . .
C5 C 0.2751(2) 0.91589(18) 0.96755(19) 0.0203(5) Uani 1.000000 . .
C3 C 0.3952(2) 0.89559(18) 0.82331(19) 0.0201(5) Uani 1.000000 . .
C4 C 0.3836(2) 0.88228(17) 0.93024(19) 0.0203(5) Uani 1.000000 . .
C1 C 0.2205(2) 0.95078(17) 0.8836(2) 0.0203(5) Uani 1.000000 . .
C9 C 0.4707(2) 0.8443(2) 0.9934(2) 0.0294(6) Uani 1.000000 . U
H9a H 0.434(3) 0.801(3) 1.051(3) 0.047(8) Uani 1.000000 . U
H9b H 0.523(3) 0.788(3) 0.944(3) 0.058(9) Uani 1.000000 . U
H9c H 0.525(3) 0.911(3) 1.037(3) 0.057(8) Uani 1.000000 . U
C2 C 0.29443(19) 0.93771(18) 0.7947(2) 0.0206(5) Uani 1.000000 . .
C11 C 0.7371(2) 0.9459(2) 0.6086(2) 0.0264(6) Uani 1.000000 . U
H11a H 0.752(2) 1.025(2) 0.670(2) 0.040(7) Uani 1.000000 . U
H11b H 0.653(2) 0.937(2) 0.573(3) 0.044(7) Uani 1.000000 . U
C12 C 0.8317(2) 0.9357(2) 0.5289(2) 0.0323(6) Uani 1.000000 . U
H12a H 0.803(3) 0.876(3) 0.455(3) 0.054(8) Uani 1.000000 . U
H12b H 0.857(2) 1.014(3) 0.509(3) 0.042(7) Uani 1.000000 . U
C13 C 0.9239(2) 0.8897(2) 0.5840(2) 0.0282(6) Uani 1.000000 . U
H13a H 0.960(3) 0.814(3) 0.527(3) 0.053(8) Uani 1.000000 . U
H13b H 0.989(3) 0.956(3) 0.620(3) 0.046(7) Uani 1.000000 . U
C14 C 0.8626(2) 0.8467(2) 0.6714(2) 0.0259(5) Uani 1.000000 . U
H14a H 0.890(2) 0.893(3) 0.755(3) 0.042(7) Uani 1.000000 . U
H14b H 0.872(3) 0.761(2) 0.666(3) 0.051(8) Uani 1.000000 . U
C10 C 0.2296(3) 0.9207(2) 1.0764(2) 0.0317(6) Uani 1.000000 . U
H10a H 0.138(3) 0.910(3) 1.076(3) 0.061(9) Uani 1.000000 . U
H10b H 0.260(3) 0.854(3) 1.108(3) 0.056(9) Uani 1.000000 . U
H10c H 0.256(3) 0.999(3) 1.133(3) 0.056(9) Uani 1.000000 . U
C6 C 0.1077(2) 0.9960(2) 0.8897(3) 0.0329(6) Uani 1.000000 . U
H6a H 0.073(3) 0.991(3) 0.816(3) 0.067(9) Uani 1.000000 . U
H6b H 0.043(3) 0.949(3) 0.926(3) 0.048(8) Uani 1.000000 . U
H6c H 0.112(3) 1.080(3) 0.940(3) 0.065(9) Uani 1.000000 . U
C22 C 0.7537(2) 0.7066(2) 0.8668(2) 0.0319(6) Uani 1.000000 . U
H22a H 0.839(3) 0.735(3) 0.859(3) 0.056(9) Uani 1.000000 . U
H22b H 0.702(3) 0.777(3) 0.875(2) 0.044(8) Uani 1.000000 . U
C7 C 0.2714(3) 0.9663(2) 0.6907(2) 0.0319(6) Uani 1.000000 . U
H7a H 0.312(3) 0.906(3) 0.620(3) 0.054(9) Uani 1.000000 . U
H7b H 0.181(3) 0.953(3) 0.666(3) 0.050(8) Uani 1.000000 . U
H7c H 0.300(3) 1.051(3) 0.695(3) 0.059(9) Uani 1.000000 . U
C19 C 0.6567(2) 0.5296(2) 0.7976(2) 0.0312(6) Uani 1.000000 . U
H19a H 0.580(3) 0.508(3) 0.748(3) 0.060(9) Uani 1.000000 . U
H19b H 0.708(3) 0.462(3) 0.780(3) 0.055(8) Uani 1.000000 . U
C15 C 0.4908(3) 0.8364(2) 0.3981(2) 0.0324(6) Uani 1.000000 . U
H15a H 0.529(3) 0.920(3) 0.400(3) 0.059(9) Uani 1.000000 . U
H15b H 0.433(3) 0.834(3) 0.459(3) 0.054(9) Uani 1.000000 . U
C8 C 0.4968(2) 0.8772(2) 0.7555(3) 0.0313(6) Uani 1.000000 . U
H8a H 0.543(3) 0.818(3) 0.779(2) 0.048(8) Uani 1.000000 . U
H8b H 0.468(3) 0.849(3) 0.673(3) 0.060(9) Uani 1.000000 . U
H8c H 0.547(3) 0.957(3) 0.764(3) 0.058(9) Uani 1.000000 . U
C20 C 0.6341(3) 0.5680(2) 0.9168(2) 0.0376(7) Uani 1.000000 . U
H20a H 0.627(3) 0.495(3) 0.950(3) 0.055(8) Uani 1.000000 . U
H20b H 0.553(3) 0.609(3) 0.931(3) 0.046(7) Uani 1.000000 . U
C17 C 0.5396(3) 0.7363(2) 0.2241(2) 0.0370(7) Uani 1.000000 . U
H17a H 0.517(3) 0.668(3) 0.155(3) 0.059(8) Uani 1.000000 . U
H17b H 0.585(3) 0.792(3) 0.191(3) 0.058(8) Uani 1.000000 . U
C16 C 0.4396(2) 0.7856(2) 0.2868(2) 0.0343(6) Uani 1.000000 . U
H16a H 0.374(3) 0.716(3) 0.285(3) 0.065(9) Uani 1.000000 . U
H16b H 0.405(3) 0.841(3) 0.253(3) 0.061(8) Uani 1.000000 . U
C18 C 0.6069(3) 0.7023(3) 0.3079(3) 0.0431(8) Uani 1.000000 . U
H18a H 0.592(4) 0.617(3) 0.306(3) 0.094(12) Uani 1.000000 . U
H18b H 0.691(4) 0.713(4) 0.298(3) 0.083(12) Uani 1.000000 . U
C21 C 0.7339(3) 0.6533(3) 0.9588(3) 0.0435(7) Uani 1.000000 . U
H21a H 0.713(3) 0.716(3) 1.035(3) 0.064(9) Uani 1.000000 . U
H21b H 0.803(3) 0.611(3) 0.972(3) 0.068(9) Uani 1.000000 . U
C25 C 0.9856(3) 0.2027(3) 0.7329(3) 0.0468(8) Uani 1.000000 . U
H25a H 1.040(4) 0.180(4) 0.671(4) 0.098(11) Uani 1.000000 . U
H25b H 0.961(4) 0.123(3) 0.752(3) 0.078(10) Uani 1.000000 . U
C23 C 0.9550(4) 0.3739(3) 0.8577(3) 0.0648(12) Uani 1.000000 . U
H23a H 0.995(5) 0.458(4) 0.885(4) 0.108(13) Uani 1.000000 . U
H23b H 0.896(5) 0.340(4) 0.913(4) 0.111(15) Uani 1.000000 . U
C24 C 1.0395(3) 0.2896(3) 0.8272(3) 0.0597(10) Uani 1.000000 . U
H24a H 1.057(4) 0.260(3) 0.892(3) 0.091(11) Uani 1.000000 . U
H24b H 1.103(4) 0.343(4) 0.802(4) 0.110(12) Uani 1.000000 . U
C26 C 0.8887(4) 0.2531(3) 0.6988(5) 0.0713(14) Uani 1.000000 . U
H26a H 0.820(4) 0.215(4) 0.714(5) 0.130(16) Uani 1.000000 . U
H26b H 0.881(5) 0.261(5) 0.612(5) 0.142(17) Uani 1.000000 . U


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
Se1 K2 3.3214(6) 2_666 ?
Se1 K2 3.3829(6) 1_455 ?
Se1 K1 3.4224(6) 2_666 ?
Se1 P1 2.1837(6) . ?
Se2 K2 3.4154(6) 2_666 ?
Se2 K1 3.4341(6) 2_666 ?
Se2 K1 3.4532(6) . ?
Se2 P1 2.1934(7) . ?
Fe1 P5 2.2948(7) . ?
Fe1 P2 2.3083(7) . ?
Fe1 P4 2.3235(7) . ?
Fe1 P3 2.3450(7) . ?
Fe1 C5 2.070(2) . ?
Fe1 C3 2.091(2) . ?
Fe1 C4 2.070(2) . ?
Fe1 C1 2.098(2) . ?
Fe1 C2 2.105(2) . ?
K2 K2 4.4784(11) 2_766 ?
K2 P1 3.7312(8) 2_666 ?
K2 P5 3.5052(7) 1_655 ?
K2 P4 3.4992(8) 1_655 ?
K2 O3 2.862(2) . ?
K2 O4 2.644(2) . ?
K2 H14b 3.09(3) . ?
K2 H19b 2.98(3) . ?
K2 H26b 3.04(6) . ?
K1 K1 4.5822(10) 2_666 ?
K1 O1 2.7603(16) . ?
K1 O3 2.978(2) . ?
K1 O2 2.828(2) . ?
P1 P5 2.1782(8) . ?
P1 P2 2.1784(8) . ?
P5 P4 2.1469(9) . ?
P2 P3 2.1272(10) . ?
P4 P3 2.1683(10) . ?
O1 C11 1.421(3) . ?
O1 C14 1.429(3) . ?
O3 C22 1.439(3) . ?
O3 C19 1.445(3) . ?
O2 C15 1.424(3) . ?
O2 C18 1.419(4) . ?
O4 C23 1.417(5) . ?
O4 C26 1.411(4) . ?
C5 C4 1.436(3) . ?
C5 C1 1.434(3) . ?
C5 C10 1.490(4) . ?
C3 C4 1.432(3) . ?
C3 C2 1.430(3) . ?
C3 C8 1.493(4) . ?
C4 C9 1.492(3) . ?
C1 C2 1.429(3) . ?
C1 C6 1.492(4) . ?
C9 H9a 1.10(3) . ?
C9 H9b 1.05(4) . ?
C9 H9c 1.05(3) . ?
C2 C7 1.498(4) . ?
C11 H11a 1.09(3) . ?
C11 H11b 1.09(3) . ?
C11 C12 1.518(4) . ?
C12 H12a 1.08(3) . ?
C12 H12b 1.10(3) . ?
C12 C13 1.529(4) . ?
C13 H13a 1.14(3) . ?
C13 H13b 1.09(3) . ?
C13 C14 1.532(4) . ?
C14 H14a 1.11(3) . ?
C14 H14b 1.06(3) . ?
C10 H10a 1.09(3) . ?
C10 H10b 1.10(4) . ?
C10 H10c 1.07(3) . ?
C6 H6a 1.01(4) . ?
C6 H6b 1.11(3) . ?
C6 H6c 1.07(3) . ?
C22 H22a 1.06(3) . ?
C22 H22b 1.09(3) . ?
C22 C21 1.512(4) . ?
C7 H7a 1.16(4) . ?
C7 H7b 1.11(3) . ?
C7 H7c 1.07(3) . ?
C19 H19a 1.09(3) . ?
C19 H19b 1.05(3) . ?
C19 C20 1.511(4) . ?
C15 H15a 1.10(3) . ?
C15 H15b 1.05(3) . ?
C15 C16 1.509(4) . ?
C8 H8a 1.05(3) . ?
C8 H8b 1.07(3) . ?
C8 H8c 1.10(3) . ?
C20 H20a 1.11(3) . ?
C20 H20b 1.12(3) . ?
C20 C21 1.530(4) . ?
C17 H17a 1.08(3) . ?
C17 H17b 1.03(4) . ?
C17 C16 1.520(4) . ?
C17 C18 1.504(4) . ?
C16 H16a 1.12(3) . ?
C16 H16b 1.02(3) . ?
C18 H18a 1.05(4) . ?
C18 H18b 1.01(4) . ?
C21 H21a 1.12(4) . ?
C21 H21b 1.04(4) . ?
C25 H25a 1.02(4) . ?
C25 H25b 1.11(4) . ?
C25 C24 1.502(5) . ?
C25 C26 1.473(5) . ?
C23 H23a 1.08(4) . ?
C23 H23b 1.14(5) . ?
C23 C24 1.489(6) . ?
C24 H24a 1.03(4) . ?
C24 H24b 1.07(5) . ?
C26 H26a 0.96(5) . ?
C26 H26b 1.15(6) . ?

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
K1 Se1 K2 160.714(15) 2_666 1_455 ?
K1 Se1 K2 77.083(14) 2_666 2_666 ?
P1 Se1 K2 90.245(19) . 1_455 ?
P1 Se1 K2 82.560(19) . 2_666 ?
P1 Se1 K1 84.693(19) . 2_666 ?
K1 Se2 K2 156.101(15) . 2_666 ?
K1 Se2 K2 75.695(13) 2_666 2_666 ?
P1 Se2 K2 80.183(18) . 2_666 ?
P1 Se2 K1 109.45(2) . . ?
P1 Se2 K1 84.267(18) . 2_666 ?
P2 Fe1 P5 86.35(2) . . ?
P4 Fe1 P5 55.40(2) . . ?
P4 Fe1 P2 92.94(2) . . ?
P3 Fe1 P5 94.00(2) . . ?
P3 Fe1 P2 54.40(3) . . ?
P3 Fe1 P4 55.35(3) . . ?
C5 Fe1 P5 138.23(7) . . ?
C5 Fe1 P2 134.76(7) . . ?
C5 Fe1 P4 106.31(7) . . ?
C5 Fe1 P3 104.54(7) . . ?
C3 Fe1 P5 123.33(7) . . ?
C3 Fe1 P2 96.78(7) . . ?
C3 Fe1 P4 170.11(7) . . ?
C3 Fe1 P3 132.90(7) . . ?
C3 Fe1 C5 67.78(9) . . ?
C4 Fe1 P5 162.58(7) . . ?
C4 Fe1 P2 100.19(7) . . ?
C4 Fe1 P4 139.23(7) . . ?
C4 Fe1 P3 102.96(7) . . ?
C4 Fe1 C5 40.57(9) . . ?
C4 Fe1 C3 40.24(9) . . ?
C1 Fe1 P5 102.60(7) . . ?
C1 Fe1 P2 163.90(7) . . ?
C1 Fe1 P4 103.16(7) . . ?
C1 Fe1 P3 136.60(7) . . ?
C1 Fe1 C5 40.25(9) . . ?
C1 Fe1 C3 67.13(9) . . ?
C1 Fe1 C4 67.57(9) . . ?
C2 Fe1 P5 95.80(7) . . ?
C2 Fe1 P2 126.90(7) . . ?
C2 Fe1 P4 131.13(7) . . ?
C2 Fe1 P3 170.18(7) . . ?
C2 Fe1 C5 67.41(9) . . ?
C2 Fe1 C3 39.84(9) . . ?
C2 Fe1 C4 67.32(9) . . ?
C2 Fe1 C1 39.75(9) . . ?
Se2 K2 Se1 116.977(16) 2_666 1_655 ?
Se2 K2 Se1 65.261(11) 2_666 2_666 ?
K2 K2 Se1 47.504(11) 2_766 1_655 ?
K2 K2 Se1 48.676(11) 2_766 2_666 ?
K2 K2 Se2 91.852(17) 2_766 2_666 ?
P1 K2 Se1 95.643(16) 2_666 1_655 ?
P1 K2 Se1 35.474(10) 2_666 2_666 ?
P1 K2 Se2 35.398(11) 2_666 2_666 ?
P5 K2 Se1 65.398(14) 1_655 1_655 ?
P5 K2 Se1 85.020(15) 1_655 2_666 ?
P5 K2 Se2 150.25(2) 1_655 2_666 ?
P5 K2 P1 117.118(19) 1_655 2_666 ?
P4 K2 Se1 77.950(16) 1_655 1_655 ?
P4 K2 Se1 117.620(17) 1_655 2_666 ?
P4 K2 Se2 164.91(2) 1_655 2_666 ?
P4 K2 P1 152.24(2) 1_655 2_666 ?
P4 K2 P5 35.697(15) 1_655 1_655 ?
O3 K2 Se1 164.47(4) . 1_655 ?
O3 K2 Se1 96.17(4) . 2_666 ?
O3 K2 Se2 76.93(4) . 2_666 ?
O3 K2 P1 99.88(4) . 2_666 ?
O3 K2 P5 106.42(4) . 1_655 ?
O3 K2 P4 87.99(4) . 1_655 ?
O4 K2 Se1 83.74(5) . 1_655 ?
O4 K2 Se1 152.13(5) . 2_666 ?
O4 K2 Se2 89.84(5) . 2_666 ?
O4 K2 P1 116.68(5) . 2_666 ?
O4 K2 P5 119.41(5) . 1_655 ?
O4 K2 P4 89.72(5) . 1_655 ?
O4 K2 O3 89.70(6) . . ?
H14b K2 Se1 119.3(5) . 1_655 ?
H14b K2 Se1 60.3(6) . 2_666 ?
H14b K2 Se2 102.7(6) . 2_666 ?
H14b K2 P1 91.5(6) . 2_666 ?
H14b K2 P5 58.0(6) . 1_655 ?
H14b K2 P4 69.3(6) . 1_655 ?
H14b K2 O3 60.1(6) . . ?
H14b K2 O4 142.6(6) . . ?
H19b K2 Se1 136.8(6) . 1_655 ?
H19b K2 Se1 119.4(6) . 2_666 ?
H19b K2 Se2 65.1(6) . 2_666 ?
H19b K2 P1 100.0(6) . 2_666 ?
H19b K2 P5 135.8(6) . 1_655 ?
H19b K2 P4 103.0(6) . 1_655 ?
H19b K2 O3 40.2(6) . . ?
H19b K2 O4 53.3(6) . . ?
H19b K2 H14b 100.3(8) . . ?
H26b K2 Se1 69.4(12) . 1_655 ?
H26b K2 Se1 113.0(11) . 2_666 ?
H26b K2 Se2 65.8(11) . 2_666 ?
H26b K2 P1 79.6(11) . 2_666 ?
H26b K2 P5 132.8(12) . 1_655 ?
H26b K2 P4 121.6(11) . 1_655 ?
H26b K2 O3 113.9(13) . . ?
H26b K2 O4 41.0(12) . . ?
H26b K2 H14b 168.4(12) . . ?
H26b K2 H19b 74.3(14) . . ?
Se2 K1 Se1 131.221(17) . 2_666 ?
Se2 K1 Se1 64.001(11) 2_666 2_666 ?
K1 K1 Se1 99.677(17) 2_666 2_666 ?
K1 K1 Se2 48.116(10) 2_666 . ?
K1 K1 Se2 48.473(10) 2_666 2_666 ?
O1 K1 Se1 81.34(4) . 2_666 ?
O1 K1 Se2 129.07(4) . . ?
O1 K1 Se2 134.30(4) . 2_666 ?
O3 K1 Se1 91.93(4) . 2_666 ?
O3 K1 Se2 127.75(4) . . ?
O3 K1 Se2 75.20(3) . 2_666 ?
O3 K1 O1 77.32(5) . . ?
O2 K1 Se1 81.11(4) . 2_666 ?
O2 K1 Se2 70.77(4) . . ?
O2 K1 Se2 119.89(4) . 2_666 ?
O2 K1 O1 79.90(5) . . ?
O2 K1 O3 156.94(5) . . ?
Se2 P1 Se1 112.22(3) . . ?
K2 P1 Se1 61.967(17) 2_666 . ?
K2 P1 Se2 64.420(17) 2_666 . ?
P5 P1 Se1 117.17(3) . . ?
P5 P1 Se2 106.78(3) . . ?
P5 P1 K2 96.29(3) . 2_666 ?
P2 P1 Se1 121.34(3) . . ?
P2 P1 Se2 104.26(3) . . ?
P2 P1 K2 167.27(3) . 2_666 ?
P2 P1 P5 92.59(3) . . ?
K2 P5 Fe1 133.34(3) 1_455 . ?
P1 P5 Fe1 90.27(3) . . ?
P1 P5 K2 87.16(2) . 1_455 ?
P4 P5 Fe1 62.98(2) . . ?
P4 P5 K2 72.00(2) . 1_455 ?
P4 P5 P1 101.67(3) . . ?
P1 P2 Fe1 89.91(3) . . ?
P3 P2 Fe1 63.68(3) . . ?
P3 P2 P1 102.87(4) . . ?
K2 P4 Fe1 132.33(3) 1_455 . ?
P5 P4 Fe1 61.62(2) . . ?
P5 P4 K2 72.30(2) . 1_455 ?
P3 P4 Fe1 62.83(3) . . ?
P3 P4 K2 121.48(3) . 1_455 ?
P3 P4 P5 103.70(4) . . ?
P2 P3 Fe1 61.92(2) . . ?
P4 P3 Fe1 61.82(2) . . ?
P4 P3 P2 102.84(4) . . ?
C11 O1 K1 119.86(14) . . ?
C14 O1 K1 116.96(13) . . ?
C14 O1 C11 106.32(18) . . ?
K1 O3 K2 92.03(5) . . ?
C22 O3 K2 115.53(15) . . ?
C22 O3 K1 125.58(15) . . ?
C19 O3 K2 102.43(14) . . ?
C19 O3 K1 108.19(15) . . ?
C19 O3 C22 109.9(2) . . ?
C15 O2 K1 130.27(17) . . ?
C18 O2 K1 111.14(16) . . ?
C18 O2 C15 109.6(2) . . ?
C23 O4 K2 123.6(2) . . ?
C26 O4 K2 113.1(3) . . ?
C26 O4 C23 108.3(3) . . ?
C4 C5 Fe1 69.72(12) . . ?
C1 C5 Fe1 70.90(13) . . ?
C1 C5 C4 107.7(2) . . ?
C10 C5 Fe1 127.68(17) . . ?
C10 C5 C4 126.4(2) . . ?
C10 C5 C1 125.7(2) . . ?
C4 C3 Fe1 69.09(12) . . ?
C2 C3 Fe1 70.60(12) . . ?
C2 C3 C4 107.9(2) . . ?
C8 C3 Fe1 129.17(17) . . ?
C8 C3 C4 126.8(2) . . ?
C8 C3 C2 125.2(2) . . ?
C5 C4 Fe1 69.70(13) . . ?
C3 C4 Fe1 70.66(12) . . ?
C3 C4 C5 108.0(2) . . ?
C9 C4 Fe1 126.98(16) . . ?
C9 C4 C5 126.0(2) . . ?
C9 C4 C3 125.9(2) . . ?
C5 C1 Fe1 68.85(12) . . ?
C2 C1 Fe1 70.41(12) . . ?
C2 C1 C5 108.1(2) . . ?
C6 C1 Fe1 127.69(17) . . ?
C6 C1 C5 125.7(2) . . ?
C6 C1 C2 126.2(2) . . ?
H9a C9 C4 112.2(15) . . ?
H9b C9 C4 112.6(18) . . ?
H9b C9 H9a 106(3) . . ?
H9c C9 C4 111.8(18) . . ?
H9c C9 H9a 108(3) . . ?
H9c C9 H9b 106(3) . . ?
C3 C2 Fe1 69.56(12) . . ?
C1 C2 Fe1 69.84(12) . . ?
C1 C2 C3 108.2(2) . . ?
C7 C2 Fe1 127.55(17) . . ?
C7 C2 C3 126.0(2) . . ?
C7 C2 C1 125.8(2) . . ?
H11a C11 O1 110.5(15) . . ?
H11b C11 O1 107.0(15) . . ?
H11b C11 H11a 111(2) . . ?
C12 C11 O1 104.8(2) . . ?
C12 C11 H11a 108.7(15) . . ?
C12 C11 H11b 115.0(18) . . ?
H12a C12 C11 108.4(18) . . ?
H12b C12 C11 113.5(17) . . ?
H12b C12 H12a 107(3) . . ?
C13 C12 C11 103.0(2) . . ?
C13 C12 H12a 110.5(18) . . ?
C13 C12 H12b 114.3(15) . . ?
H13a C13 C12 111.9(17) . . ?
H13b C13 C12 110.5(17) . . ?
H13b C13 H13a 112(2) . . ?
C14 C13 C12 104.1(2) . . ?
C14 C13 H13a 106.9(17) . . ?
C14 C13 H13b 110.9(17) . . ?
C13 C14 O1 106.9(2) . . ?
H14a C14 O1 110.2(16) . . ?
H14a C14 C13 113.6(15) . . ?
H14b C14 O1 106.2(16) . . ?
H14b C14 C13 113.6(17) . . ?
H14b C14 H14a 106(2) . . ?
C14 H14b K2 180(2) . . ?
H10a C10 C5 113.3(18) . . ?
H10b C10 C5 110.9(18) . . ?
H10b C10 H10a 106(3) . . ?
H10c C10 C5 111.4(19) . . ?
H10c C10 H10a 108(3) . . ?
H10c C10 H10b 107(3) . . ?
H6a C6 C1 113(2) . . ?
H6b C6 C1 113.6(17) . . ?
H6b C6 H6a 103(3) . . ?
H6c C6 C1 110.4(19) . . ?
H6c C6 H6a 111(3) . . ?
H6c C6 H6b 105(3) . . ?
H22a C22 O3 107.9(19) . . ?
H22b C22 O3 109.8(16) . . ?
H22b C22 H22a 108(3) . . ?
C21 C22 O3 105.7(2) . . ?
C21 C22 H22a 114.7(18) . . ?
C21 C22 H22b 110.5(17) . . ?
H7a C7 C2 110.7(17) . . ?
H7b C7 C2 112.9(16) . . ?
H7b C7 H7a 102(2) . . ?
H7c C7 C2 111.2(17) . . ?
H7c C7 H7a 111(3) . . ?
H7c C7 H7b 109(3) . . ?
H19a C19 O3 109.7(18) . . ?
H19b C19 O3 106.3(18) . . ?
H19b C19 H19a 110(3) . . ?
C20 C19 O3 106.6(2) . . ?
C20 C19 H19a 113(2) . . ?
C20 C19 H19b 111.7(18) . . ?
C19 H19b K2 109(2) . . ?
H15a C15 O2 108.9(19) . . ?
H15b C15 O2 106.5(19) . . ?
H15b C15 H15a 115(3) . . ?
C16 C15 O2 106.2(2) . . ?
C16 C15 H15a 107.5(18) . . ?
C16 C15 H15b 112.0(18) . . ?
H8a C8 C3 108.4(17) . . ?
H8b C8 C3 107.0(19) . . ?
H8b C8 H8a 112(3) . . ?
H8c C8 C3 109.8(18) . . ?
H8c C8 H8a 112(3) . . ?
H8c C8 H8b 107(3) . . ?
H20a C20 C19 109.0(18) . . ?
H20b C20 C19 111.2(17) . . ?
H20b C20 H20a 108(2) . . ?
C21 C20 C19 102.2(2) . . ?
C21 C20 H20a 116.2(18) . . ?
C21 C20 H20b 110.6(16) . . ?
H17b C17 H17a 103(3) . . ?
C16 C17 H17a 114(2) . . ?
C16 C17 H17b 113(2) . . ?
C18 C17 H17a 112.7(18) . . ?
C18 C17 H17b 111.9(19) . . ?
C18 C17 C16 102.8(3) . . ?
C17 C16 C15 102.1(2) . . ?
H16a C16 C15 112.6(19) . . ?
H16a C16 C17 108(2) . . ?
H16b C16 C15 115(2) . . ?
H16b C16 C17 112(2) . . ?
H16b C16 H16a 108(3) . . ?
C17 C18 O2 107.6(2) . . ?
H18a C18 O2 109(3) . . ?
H18a C18 C17 113(2) . . ?
H18b C18 O2 110(2) . . ?
H18b C18 C17 112(2) . . ?
H18b C18 H18a 104(3) . . ?
C20 C21 C22 102.9(2) . . ?
H21a C21 C22 111.8(19) . . ?
H21a C21 C20 111(2) . . ?
H21b C21 C22 111(2) . . ?
H21b C21 C20 109(2) . . ?
H21b C21 H21a 110(3) . . ?
H25b C25 H25a 103(3) . . ?
C24 C25 H25a 112(3) . . ?
C24 C25 H25b 113(2) . . ?
C26 C25 H25a 111(3) . . ?
C26 C25 H25b 112(2) . . ?
C26 C25 C24 105.7(3) . . ?
H23a C23 O4 110(2) . . ?
H23b C23 O4 104(3) . . ?
H23b C23 H23a 120(4) . . ?
C24 C23 O4 106.1(3) . . ?
C24 C23 H23a 112(3) . . ?
C24 C23 H23b 104(2) . . ?
C23 C24 C25 104.4(3) . . ?
H24a C24 C25 114(2) . . ?
H24a C24 C23 109(3) . . ?
H24b C24 C25 112(3) . . ?
H24b C24 C23 97(3) . . ?
H24b C24 H24a 118(4) . . ?
C25 C26 O4 108.2(3) . . ?
H26a C26 O4 106(4) . . ?
H26a C26 C25 109(3) . . ?
H26b C26 O4 104(3) . . ?
H26b C26 C25 120(3) . . ?
H26b C26 H26a 108(4) . . ?
C26 H26b K2 101(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 C5 C4 C3 60.55(13) . . . . ?
Fe1 C5 C4 C9 -121.61(14) . . . . ?
Fe1 C5 C1 C2 -59.72(13) . . . . ?
Fe1 C5 C1 C6 121.96(15) . . . . ?
Fe1 C3 C4 C5 -59.94(13) . . . . ?
Fe1 C3 C4 C9 122.21(14) . . . . ?
Fe1 C3 C2 C1 59.34(13) . . . . ?
Fe1 C3 C2 C7 -122.22(14) . . . . ?
Fe1 C4 C5 C1 -61.03(13) . . . . ?
Fe1 C4 C5 C10 122.49(15) . . . . ?
Fe1 C4 C3 C2 60.16(13) . . . . ?
Fe1 C4 C3 C8 -123.95(14) . . . . ?
Fe1 C1 C5 C4 60.28(13) . . . . ?
Fe1 C1 C5 C10 -123.21(15) . . . . ?
Fe1 C1 C2 C3 -59.17(13) . . . . ?
Fe1 C1 C2 C7 122.39(14) . . . . ?
Fe1 C2 C3 C4 -59.22(13) . . . . ?
Fe1 C2 C3 C8 124.82(14) . . . . ?
Fe1 C2 C1 C5 58.75(13) . . . . ?
Fe1 C2 C1 C6 -122.94(15) . . . . ?
K2 O3 C22 C21 -101.15(19) . . . . ?
K2 O3 C19 C20 132.13(17) . . . . ?
K2 O4 C23 C24 -107.8(3) . . . . ?
K2 O4 C26 C25 121.2(3) . . . . ?
K1 O1 C11 C12 -95.60(18) . . . . ?
K1 O1 C14 C13 107.72(17) . . . . ?
K1 O3 C22 C21 145.9(2) . . . . ?
K1 O3 C19 C20 -131.52(18) . . . . ?
K1 O2 C15 C16 -125.6(2) . . . . ?
K1 O2 C18 C17 154.6(2) . . . . ?
O1 C11 C12 C13 -34.0(2) . . . . ?
O1 C14 C13 C12 7.0(2) . . . . ?
O3 C22 C21 C20 -30.8(2) . . . . ?
O3 C19 C20 C21 -27.5(2) . . . . ?
O2 C15 C16 C17 -31.7(2) . . . . ?
O2 C18 C17 C16 -23.4(3) . . . . ?
O4 C23 C24 C25 -24.8(3) . . . . ?
O4 C26 C25 C24 3.4(4) . . . . ?
C5 C4 C3 C2 0.22(19) . . . . ?
C5 C4 C3 C8 176.11(18) . . . . ?
C5 C1 C2 C3 -0.42(19) . . . . ?
C5 C1 C2 C7 -178.87(18) . . . . ?
C3 C4 C5 C1 -0.48(19) . . . . ?
C3 C4 C5 C10 -176.96(18) . . . . ?
C3 C2 C1 C6 177.89(18) . . . . ?
C4 C5 C1 C2 0.56(19) . . . . ?
C4 C5 C1 C6 -177.76(18) . . . . ?
C4 C3 C2 C1 0.12(19) . . . . ?
C4 C3 C2 C7 178.57(18) . . . . ?
C1 C5 C4 C9 177.36(17) . . . . ?
C1 C2 C3 C8 -175.84(18) . . . . ?
C9 C4 C5 C10 0.9(3) . . . . ?
C9 C4 C3 C2 -177.6(2) . . . . ?
C9 C4 C3 C8 -1.7(3) . . . . ?
C2 C1 C5 C10 177.07(18) . . . . ?
C11 O1 C14 C13 -29.2(2) . . . . ?
C11 C12 C13 C14 15.9(2) . . . . ?
C12 C11 O1 C14 39.9(2) . . . . ?
C10 C5 C1 C6 -1.3(3) . . . . ?
C6 C1 C2 C7 -0.6(3) . . . . ?
C22 O3 C19 C20 8.8(2) . . . . ?
C22 C21 C20 C19 35.1(3) . . . . ?
C7 C2 C3 C8 2.6(3) . . . . ?
C19 O3 C22 C21 14.1(2) . . . . ?
C15 O2 C18 C17 3.7(2) . . . . ?
C15 C16 C17 C18 32.8(2) . . . . ?
C16 C15 O2 C18 17.9(3) . . . . ?
C25 C26 O4 C23 -19.6(5) . . . . ?
C23 C24 C25 C26 13.0(4) . . . . ?
C24 C23 O4 C26 27.9(4) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
loop_
_restr_RIGU_atom_site_label_1
_restr_RIGU_atom_site_label_2
_restr_RIGU_target_weight_param
_restr_RIGU_U13_diff
_restr_RIGU_U23_diff
_restr_RIGU_U33_diff
C9 H9a 0.010000 0.002364 -0.003498 -0.012532
C9 H9b 0.010000 0.001802 -0.003587 -0.011861
C9 H9c 0.010000 0.003431 0.000688 -0.010275
H9a H9b 0.010000 0.021317 0.019962 0.000566
H9a H9c 0.010000 -0.008360 -0.018657 -0.007694
H9b H9c 0.010000 0.015423 0.018567 0.000325
C11 H11a 0.010000 -0.003142 0.001702 -0.002425
C11 H11b 0.010000 0.000760 0.006772 -0.004056
C11 C12 0.010000 -0.011033 0.003729 -0.002271
C11 H12a 0.010000 -0.008139 0.006783 -0.016400
C11 H12b 0.010000 0.002193 -0.009058 -0.001113
C11 C13 0.010000 -0.006586 0.002240 -0.001050
H11a H11b 0.010000 -0.014451 0.013280 0.001156
H11a C12 0.010000 -0.014955 -0.008050 0.003699
H11b C12 0.010000 -0.011315 0.020163 0.002880
C12 H12a 0.010000 -0.003420 0.000970 -0.007113
C12 H12b 0.010000 0.003045 0.001068 -0.004011
C12 C13 0.010000 0.007581 0.008540 0.002905
C12 H13a 0.010000 0.005747 0.010948 -0.001836
C12 H13b 0.010000 -0.004085 0.006910 -0.011176
C12 C14 0.010000 0.006774 0.001294 -0.000481
H12a H12b 0.010000 -0.007714 0.033428 0.004037
H12a C13 0.010000 0.011472 -0.000907 0.010990
H12b C13 0.010000 -0.000941 -0.002649 0.001528
C13 H13a 0.010000 0.000956 -0.003529 -0.008226
C13 H13b 0.010000 -0.001562 0.000998 -0.011054
C13 C14 0.010000 0.004411 0.004177 -0.000439
C13 H14a 0.010000 -0.001949 0.004679 -0.006352
C13 H14b 0.010000 0.001319 -0.010260 -0.009864
H13a H13b 0.010000 0.022883 0.023321 0.009314
H13a C14 0.010000 0.000848 -0.011740 0.012711
H13b C14 0.010000 -0.002530 0.002953 0.009133
C14 H14a 0.010000 0.000793 -0.002181 -0.011431
C14 H14b 0.010000 -0.003219 0.002965 -0.011233
H14a H14b 0.010000 0.023761 0.019474 -0.008990
C10 H10a 0.010000 -0.000665 0.002295 -0.004596
C10 H10b 0.010000 -0.000914 0.001664 -0.013683
C10 H10c 0.010000 -0.001482 -0.002168 -0.012200
H10a H10b 0.010000 0.019724 -0.020061 -0.000256
H10a H10c 0.010000 -0.019315 -0.012919 0.003209
H10b H10c 0.010000 0.010145 -0.019709 0.001022
C6 H6a 0.010000 -0.000314 0.002097 -0.013636
C6 H6b 0.010000 -0.007582 -0.007279 -0.009324
C6 H6c 0.010000 -0.001492 0.004280 -0.010419
H6a H6b 0.010000 -0.012040 -0.015595 0.009136
H6a H6c 0.010000 -0.029107 0.021036 -0.006703
H6b H6c 0.010000 -0.011462 -0.017189 -0.004483
C22 H22a 0.010000 0.008437 0.002914 -0.004972
C22 H22b 0.010000 -0.006640 -0.005675 -0.004667
C22 C20 0.010000 0.011642 0.009810 -0.000068
C22 C21 0.010000 0.001677 0.012905 -0.005489
C22 H21a 0.010000 -0.001284 0.003911 -0.011983
C22 H21b 0.010000 0.003413 0.010180 -0.019847
H22a H22b 0.010000 -0.018157 0.012069 0.004488
H22a C21 0.010000 0.015101 0.011787 -0.000498
H22b C21 0.010000 -0.008063 0.001847 0.001080
C7 H7a 0.010000 -0.004262 0.000995 -0.003772
C7 H7b 0.010000 -0.003229 -0.003929 -0.012145
C7 H7c 0.010000 -0.002471 0.001155 -0.017345
H7a H7b 0.010000 0.014358 -0.015133 0.004785
H7a H7c 0.010000 0.013187 0.024479 -0.006871
H7b H7c 0.010000 -0.028693 -0.002595 -0.003725
C19 H19a 0.010000 -0.002116 -0.005553 -0.010695
C19 H19b 0.010000 0.002548 0.003507 -0.006908
C19 C20 0.010000 0.007303 -0.004108 -0.003441
C19 H20a 0.010000 0.013889 0.000031 -0.003473
C19 H20b 0.010000 0.003085 -0.000651 -0.016905
C19 C21 0.010000 0.012503 -0.006798 0.000216
H19a H19b 0.010000 0.029800 0.011552 0.007056
H19a C20 0.010000 -0.016996 -0.010724 0.015893
H19b C20 0.010000 0.014233 -0.003438 0.009352
C15 H15a 0.010000 -0.000823 -0.002174 -0.011623
C15 H15b 0.010000 0.001690 -0.000926 -0.005558
C15 C17 0.010000 -0.005248 0.008153 -0.000550
C15 C16 0.010000 -0.010036 0.005693 0.002362
C15 H16a 0.010000 -0.008471 0.005205 -0.016499
C15 H16b 0.010000 -0.017513 -0.009203 -0.012768
H15a H15b 0.010000 -0.025838 0.017516 0.000370
H15a C16 0.010000 -0.016777 -0.005757 0.017476
H15b C16 0.010000 0.003701 0.017189 0.001409
C8 H8a 0.010000 0.001814 -0.000547 -0.006653
C8 H8b 0.010000 -0.002655 -0.004786 -0.009393
C8 H8c 0.010000 -0.002665 -0.002404 -0.005640
H8a H8b 0.010000 0.019447 0.005796 -0.008192
H8a H8c 0.010000 0.016757 -0.016703 0.009514
H8b H8c 0.010000 -0.012499 0.029755 -0.001474
C20 H20a 0.010000 -0.000778 0.006121 -0.007857
C20 H20b 0.010000 -0.000096 0.002233 -0.006720
C20 C21 0.010000 0.011463 -0.014215 0.001970
C20 H21a 0.010000 -0.004133 -0.009134 -0.011985
C20 H21b 0.010000 0.011694 -0.008975 -0.012610
H20a H20b 0.010000 -0.011250 -0.008318 0.009794
H20a C21 0.010000 0.017031 -0.016005 0.001612
H20b C21 0.010000 0.003888 -0.016182 0.012579
C17 H17a 0.010000 -0.003320 -0.002705 -0.010677
C17 H17b 0.010000 0.007935 0.002047 -0.011863
C17 C16 0.010000 -0.005621 -0.009591 0.003652
C17 H16a 0.010000 0.016209 -0.014177 -0.017851
C17 H16b 0.010000 -0.005837 -0.006852 -0.007359
C17 C18 0.010000 0.010714 0.006582 0.000244
C17 H18a 0.010000 0.006455 -0.012536 -0.024944
C17 H18b 0.010000 0.004012 0.006139 -0.010113
H17a H17b 0.010000 0.008439 0.028585 -0.008447
H17a C16 0.010000 -0.013886 -0.010410 0.013617
H17a C18 0.010000 0.010939 0.003037 0.006852
H17b C16 0.010000 -0.000344 0.003806 0.011714
H17b C18 0.010000 0.010276 0.009884 0.007017
C16 H16a 0.010000 -0.001800 0.001115 -0.012167
C16 H16b 0.010000 0.002726 0.002533 -0.010151
C16 C18 0.010000 0.007705 -0.002176 -0.001575
H16a H16b 0.010000 -0.027044 0.020148 -0.002633
C18 H18a 0.010000 -0.000791 0.012717 -0.017938
C18 H18b 0.010000 0.000622 -0.002754 -0.011659
H18a H18b 0.010000 0.053951 0.015744 0.003104
C21 H21a 0.010000 -0.002018 -0.000060 -0.005638
C21 H21b 0.010000 0.001441 -0.001846 -0.008513
H21a H21b 0.010000 0.029029 -0.016142 -0.002661
C25 H25a 0.010000 -0.003865 -0.006950 -0.020484
C25 H25b 0.010000 0.003034 -0.003332 -0.012305
C25 C23 0.010000 0.014134 0.005540 -0.004053
C25 C24 0.010000 0.022677 0.010930 -0.004445
C25 H24a 0.010000 0.001178 0.002203 -0.014219
C25 H24b 0.010000 0.012882 0.026727 -0.030894
C25 C26 0.010000 0.012473 0.003380 0.001478
C25 H26a 0.010000 0.021755 -0.022073 -0.011054
C25 H26b 0.010000 -0.004644 0.000140 -0.040101
H25a H25b 0.010000 0.041704 -0.023768 0.014546
H25a C24 0.010000 0.013938 0.037287 0.021510
H25a C26 0.010000 -0.039001 -0.045341 0.011067
H25b C24 0.010000 0.032033 -0.000909 0.008843
H25b C26 0.010000 -0.021496 0.004519 0.021059
C23 H23a 0.010000 -0.002917 0.001136 -0.016720
C23 H23b 0.010000 -0.004985 -0.004100 -0.013203
C23 C24 0.010000 0.015664 -0.044373 0.005683
C23 H24a 0.010000 -0.015378 0.009790 -0.016161
C23 H24b 0.010000 -0.023965 -0.050049 -0.017763
H23a H23b 0.010000 -0.014673 0.049853 0.001152
H23a C24 0.010000 0.026740 -0.015840 0.003995
H23b C24 0.010000 0.016514 -0.036758 0.029334
C24 H24a 0.010000 -0.000670 -0.007585 -0.008484
C24 H24b 0.010000 -0.004866 0.000203 -0.012955
C24 C26 0.010000 -0.007666 0.032800 -0.004636
H24a H24b 0.010000 0.045229 -0.027344 -0.007934
C26 H26a 0.010000 -0.006621 0.007772 -0.013471
C26 H26b 0.010000 -0.013564 -0.004705 -0.009575
H26a H26b 0.010000 -0.014433 0.079745 0.000919

####################################################################### 
# 
# 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_abs_det_ana
_database_code_depnum_ccdc_archive 'CCDC 2479905'
loop_
_audit_author_name
_audit_author_address
'Manfred Scheer'
;University of Regensburg
Germany
;
_audit_update_record             
;
2025-08-12 deposited with the CCDC.	2025-11-12 downloaded from the CCDC.
;
_audit_creation_date             2022-05-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C20 H35 Fe Na O5 P5 Te2, C28 H35 Na O6 P, 1.05(C4 H8 O), 0.633(C7 H8)'
_chemical_formula_sum            'C56.63 H83.46 Fe Na2 O12.05 P6 Te2'
_chemical_formula_weight         1499.96
_chemical_melting_point          ?
_chemical_oxdiff_formula         (C10H15FeP5Te2P(C6H5)3O11H22Na2)2
_chemical_oxdiff_usercomment     'green block'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.1759 6.3531 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.8122(3)
_cell_length_b                   15.5393(4)
_cell_length_c                   19.0865(4)
_cell_angle_alpha                80.520(2)
_cell_angle_beta                 78.115(2)
_cell_angle_gamma                87.576(2)
_cell_volume                     3667.60(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    24992
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      72.6590
_cell_measurement_theta_min      4.0080
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    9.563
_exptl_absorpt_correction_T_max  0.278
_exptl_absorpt_correction_T_min  0.071
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark green'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1523
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 4 12 0.1105
8 2 1 0.1291
0 -4 -12 0.0705
-7 1 5 0.0838
6 1 11 0.1537
-1 10 1 0.0477
1 -10 -1 0.0509
7 -4 -2 0.1151
-2 -9 3 0.0981
1 -5 10 0.1218
-2 2 -12 0.0579
5 8 -1 0.0931

_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.265
_exptl_crystal_size_mid          0.198
_exptl_crystal_size_min          0.104
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.8740 4.2614 11.8749 -0.1782 -0.4957 0.8500
8.1592 1.6090 0.8958 0.2789 0.7950 0.5387
-0.4089 -4.1664 -11.8143 0.1939 0.5405 -0.8187
-6.8004 0.6166 4.8925 -0.3320 -0.9407 -0.0696
5.6675 0.8172 10.5766 0.3608 -0.0497 0.9313
-1.2865 9.8664 0.6908 -0.9561 0.1244 0.2653
1.0000 -10.0000 -0.9999 0.9494 -0.1380 -0.3023
7.0000 -4.0000 -2.0000 0.6916 0.6879 0.1436
-2.0000 -9.0000 3.0001 0.7623 -0.6412 -0.2065
1.0000 -5.0000 10.0001 0.6473 -0.6455 0.4729
-2.0000 2.0000 -12.0000 -0.4522 0.5778 -0.7304
5.0000 8.0000 -1.0001 -0.4911 0.7869 0.4520

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_av_unetI/netI     0.0308
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            40883
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.942
_diffrn_reflns_theta_min         3.525
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2548
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -99.00 -18.00   1.00    2.50    --  -41.66 125.00 -60.00   81
  2  ω     -5.00 123.00   1.00    2.50    --   41.66  19.00-150.00  128
  3  ω     -3.00  92.00   1.00    2.50    --   41.66-125.00  90.00   95
  4  ω     15.00 118.00   1.00    2.50    --   41.66  38.00 -90.00  103
  5  ω     -3.00  92.00   1.00    2.50    --   41.66-125.00-180.00   95
  6  ω     45.00 178.00   1.00   10.00    --  106.15  15.00  60.00  133
  7  ω     21.00 145.00   1.00   10.00    --  106.15 -91.00-173.63  124
  8  ω     76.00 178.00   1.00   10.00    --  106.15  30.00 -60.00  102
  9  ω     21.00 145.00   1.00   10.00    --  106.15 -91.00   8.10  124
 10  ω     28.00  69.00   1.00   10.00    --  106.15 -30.00 150.00   41
 11  ω     21.00 145.00   1.00   10.00    --  106.15 -91.00 108.65  124
 12  ω     28.00  69.00   1.00   10.00    --  106.15 -30.00-180.00   41
 13  ω     28.00  69.00   1.00   10.00    --  106.15 -30.00   0.00   41
 14  ω     28.00  69.00   1.00   10.00    --  106.15 -30.00 120.00   41
 15  ω     28.00  69.00   1.00   10.00    --  106.15 -30.00 -90.00   41
 16  ω     31.00  77.00   1.00   10.00    --  106.15 -45.00  90.00   46
 17  ω     32.00 136.00   1.00   10.00    --  106.15 -61.00 -30.00  104
 18  ω     28.00  69.00   1.00   10.00    --  106.15 -30.00  60.00   41
 19  ω     21.00 144.00   1.00   10.00    --  106.15 -90.00 -78.98  123
 20  ω     21.00 145.00   1.00   10.00    --  106.15 -91.00 -42.68  124
 21  ω      8.00  72.00   1.00    2.50    --   41.66  77.00 -60.00   64
 22  ω      8.00 120.00   1.00    2.50    --   41.66  77.00  30.00  112
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0506422000
_diffrn_orient_matrix_UB_12      -0.0912832000
_diffrn_orient_matrix_UB_13      0.0140261000
_diffrn_orient_matrix_UB_21      0.0981460000
_diffrn_orient_matrix_UB_22      0.0295769000
_diffrn_orient_matrix_UB_23      -0.0595798000
_diffrn_orient_matrix_UB_31      0.0538740000
_diffrn_orient_matrix_UB_32      0.0299351000
_diffrn_orient_matrix_UB_33      0.0568741000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13305
_reflns_number_total             14221
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT 2018/3 (Sheldrick, 2015)'
_refine_diff_density_max         1.027
_refine_diff_density_min         -0.539
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1008
_refine_ls_number_reflns         14221
_refine_ls_number_restraints     1110
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0351
_refine_ls_restrained_S_all      1.006
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0611P)²+2.8966P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0976
_refine_ls_wR_factor_ref         0.0997
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 O2-C1 = O2-C2
 1.44 with sigma of 0.02
 C1-C4 = C5-C2
 1.53 with sigma of 0.02
 C4-C5
 1.54 with sigma of 0.02
 C8-C9
 1.54 with sigma of 0.02
 O1-C7 = O1-C13
 1.44 with sigma of 0.02
 C7-C8 = C9-C13
 1.53 with sigma of 0.02
 C15-C16 = C17-C18 = C18-C19
 1.38 with sigma of 0.02
 C14-C15 = C14-C19 = C16-C17
 1.39 with sigma of 0.02
 C6-C14
 1.51 with sigma of 0.02
 C1B-C1C = C1B-C1G = C1D-C1E
 1.39 with sigma of 0.02
 C1A-C1B
 1.51 with sigma of 0.02
 C1C-C1D = C1E-C1F = C1F-C1G
 1.38 with sigma of 0.02
 C1J-C1K = C1L-C1M = C1M-C1N
 1.38 with sigma of 0.02
 C1I-C1J = C1I-C1N = C1K-C1L
 1.39 with sigma of 0.02
 C1H-C1I
 1.51 with sigma of 0.02
 O3-C3 = O3-C12
 1.44 with sigma of 0.02
 C3-C10 = C11-C12
 1.53 with sigma of 0.02
 C10-C11
 1.54 with sigma of 0.02
 O4-C1O = O4-C1R
 1.44 with sigma of 0.02
 C1O-C1P = C1Q-C1R
 1.53 with sigma of 0.02
 C1P-C1Q
 1.54 with sigma of 0.02
 O2-C4 = O2-C5 = C1-C5 = C4-C2
 2.38 with sigma of 0.04
 O1-C8 = O1-C9 = C7-C9 = C8-C13
 2.38 with sigma of 0.04
 C6-C15 = C6-C19
 2.52 with sigma of 0.04
 C14-C18
 2.41 with sigma of 0.04
 C14-C16
 2.42 with sigma of 0.04
 C15-C17
 2.39 with sigma of 0.04
 C16-C18 = C17-C19
 2.4 with sigma of 0.04
 C1B-C1F
 2.41 with sigma of 0.04
 C1C-C1E
 2.39 with sigma of 0.04
 C1A-C1C = C1A-C1G
 2.52 with sigma of 0.04
 C1B-C1D
 2.42 with sigma of 0.04
 C1D-C1F = C1E-C1G
 2.4 with sigma of 0.04
 C1K-C1M = C1L-C1N
 2.4 with sigma of 0.04
 C1J-C1L
 2.39 with sigma of 0.04
 C1I-C1M
 2.41 with sigma of 0.04
 C1I-C1K
 2.42 with sigma of 0.04
 C1H-C1J = C1H-C1N
 2.52 with sigma of 0.04
 O3-C10 = O3-C11 = C3-C11 = C10-C12
 2.38 with sigma of 0.04
 O4-C1P = O4-C1Q = C1O-C1Q = C1P-C1R
 2.38 with sigma of 0.04
 C1-C4 \\sim C4-C5 \\sim C5-C2
 with sigma of 0.02
 O2-C1 \\sim O2-C2
 with sigma of 0.02
 O2-C4 \\sim O2-C5
 with sigma of 0.04
 C4-C2 \\sim C1-C5
 with sigma of 0.04
 C7-C8 \\sim C8-C9 \\sim C9-C13
 with sigma of 0.02
 C8-C13 \\sim C7-C9
 with sigma of 0.04
 O1-C8 \\sim O1-C9
 with sigma of 0.04
 O1-C7 \\sim O1-C13
 with sigma of 0.02
 C6-C19 \\sim C6-C15
 with sigma of 0.04
 C14-C18 \\sim C14-C16 \\sim C19-C17 \\sim C15-C19 \\sim C16-C18 \\sim C15-C17
 with sigma of 0.04
 C14-C15 \\sim C15-C16 \\sim C16-C17 \\sim C17-C18 \\sim C18-C19 \\sim C19-C14
 with sigma of 0.02
 C1B-C1F \\sim C1B-C1D \\sim C1G-C1E \\sim C1C-C1G \\sim C1D-C1F \\sim C1C-C1E
 with sigma of 0.04
 C1A-C1G \\sim C1A-C1C
 with sigma of 0.04
 C1B-C1C \\sim C1C-C1D \\sim C1D-C1E \\sim C1E-C1F \\sim C1F-C1G \\sim C1G-C1B
 with sigma of 0.02
 C1H-C1N \\sim C1H-C1J
 with sigma of 0.04
 C1I-C1J \\sim C1J-C1K \\sim C1K-C1L \\sim C1L-C1M \\sim C1M-C1N \\sim C1N-C1I
 with sigma of 0.02
 C1I-C1M \\sim C1I-C1K \\sim C1N-C1L \\sim C1J-C1N \\sim C1K-C1M \\sim C1J-C1L
 with sigma of 0.04
 O3-C10 \\sim O3-C11
 with sigma of 0.04
 O3-C3 \\sim O3-C12
 with sigma of 0.02
 C3-C10 \\sim C10-C11 \\sim C11-C12
 with sigma of 0.02
 C10-C12 \\sim C3-C11
 with sigma of 0.04
 O4-C1P \\sim O4-C1Q
 with sigma of 0.04
 C1O-C1P \\sim C1P-C1Q \\sim C1Q-C1R
 with sigma of 0.02
 C1P-C1R \\sim C1O-C1Q
 with sigma of 0.04
 O4-C1O \\sim O4-C1R
 with sigma of 0.02
2. Restrained planarity
 C6, C14, C15, C16, C17, C18, C19
 with sigma of 0.1
 C1A, C1B, C1C, C1D, C1E, C1F, C1G
 with sigma of 0.1
 C1H, C1I, C1J, C1K, C1L, C1M, C1N
 with sigma of 0.1
3. Uiso/Uaniso restraints and constraints
O2 \\sim C1 \\sim C4 \\sim C5 \\sim C2: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
O1 \\sim C7 \\sim C8 \\sim C9 \\sim C13: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
O2 \\sim C1 \\sim C4 \\sim C5 \\sim C2 \\sim O1 \\sim C7 \\sim C8 \\sim C9
\\sim C13: within 1.7A with sigma of 0.0001 and sigma for terminal atoms of
0.0002 within 1.7A
C6 \\sim C14 \\sim C15 \\sim C16 \\sim C17 \\sim C18 \\sim C19: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C1A \\sim C1B \\sim C1C \\sim C1D \\sim C1E \\sim C1F \\sim C1G: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C1H \\sim C1I \\sim C1J \\sim C1K \\sim C1L \\sim C1M \\sim C1N: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C6 \\sim C14 \\sim C15 \\sim C16 \\sim C17 \\sim C18 \\sim C19 \\sim C1A \\sim
C1B \\sim C1C \\sim C1D \\sim C1E \\sim C1F \\sim C1G \\sim C1H \\sim C1I \\sim
C1J \\sim C1K \\sim C1L \\sim C1M \\sim C1N: within 1.7A with sigma of 0.0001
and sigma for terminal atoms of 0.0002 within 1.7A
O3 \\sim C3 \\sim C10 \\sim C11 \\sim C12: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
O4 \\sim C1O \\sim C1P \\sim C1Q \\sim C1R: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
O3 \\sim C3 \\sim C10 \\sim C11 \\sim C12 \\sim O4 \\sim C1O \\sim C1P \\sim
C1Q \\sim C1R: within 1.7A with sigma of 0.0001 and sigma for terminal atoms of
0.0002 within 1.7A
4. Rigid body (RIGU) restrains
 O2, C1, C4, C5, C2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O1, C7, C8, C9, C13
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C6, C14, C15, C16, C17, C18, C19
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1A, C1B, C1C, C1D, C1E, C1F, C1G
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1H, C1I, C1J, C1K, C1L, C1M, C1N
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O3, C3, C10, C11, C12
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O4, C1O, C1P, C1Q, C1R
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: O2(0.45) C1(0.45) H1A(0.45) H1B(0.45) C4(0.45) H4A(0.45) H4B(0.45)
 C5(0.45) H5A(0.45) H5B(0.45) C2(0.45) H2A(0.45) H2B(0.45) O1(0.3) C7(0.3)
 H7A(0.3) H7B(0.3) C8(0.3) H8A(0.3) H8B(0.3) C9(0.3) H9A(0.3) H9B(0.3) C13(0.3)
 H13A(0.3) H13B(0.3) C6(0.3333) H6A(0.3333) H6B(0.3333) H6C(0.3333) C14(0.3333)
 C15(0.3333) H15(0.3333) C16(0.3333) H16(0.3333) C17(0.3333) H17(0.3333)
 C18(0.3333) H18(0.3333) C19(0.3333) H19(0.3333) C1A(0.15) H1AA(0.15)
 H1AB(0.15) H1AC(0.15) C1B(0.15) C1C(0.15) H1C(0.15) C1D(0.15) H1D(0.15)
 C1E(0.15) H1E(0.15) C1F(0.15) H1F(0.15) C1G(0.15) H1G(0.15) C1H(0.15)
 H1HA(0.15) H1HB(0.15) H1HC(0.15) C1I(0.15) C1J(0.15) H1J(0.15) C1K(0.15)
 H1K(0.15) C1L(0.15) H1L(0.15) C1M(0.15) H1M(0.15) C1N(0.15) H1N(0.15) O3(0.2)
 C3(0.2) H3A(0.2) H3B(0.2) C10(0.2) H10A(0.2) H10B(0.2) C11(0.2) H11A(0.2)
 H11B(0.2) C12(0.2) H12A(0.2) H12B(0.2) O4(0.1) C1O(0.1) H1OA(0.1) H1OB(0.1)
 C1P(0.1) H1PA(0.1) H1PB(0.1) C1Q(0.1) H1QA(0.1) H1QB(0.1) C1R(0.1) H1RA(0.1)
 H1RB(0.1)
6.a Secondary CH2 refined with riding coordinates:
 C00U(H00A,H00B), C00X(H00C,H00D), C010(H01A,H01B), C011(H01,H), C013(H01C,
 H01D), C016(H1,HA), C017(H2,HB), C018(H3,HC), C01C(H4,HD), C01E(H01F,H01G),
 C01I(H6,HG), C01J(H7,HH), C01K(H01K,H01L), C01L(H01M,H01N), C01M(H8,HI),
 C01O(H01P,H01Q), C01U(H01T,H01U), C01V(H01V,H01W), C01W(H01X,H01Y), C01Y(H01Z,
 HR), C1(H1A,H1B), C4(H4A,H4B), C5(H5A,H5B), C2(H2A,H2B), C7(H7A,H7B), C8(H8A,
 H8B), C9(H9A,H9B), C13(H13A,H13B), C3(H3A,H3B), C10(H10A,H10B), C11(H11A,H11B),
  C12(H12A,H12B), C1O(H1OA,H1OB), C1P(H1PA,H1PB), C1Q(H1QA,H1QB), C1R(H1RA,H1RB)
6.b Aromatic/amide H refined with riding coordinates:
 C00P(H00P), C00R(H00R), C00S(H00S), C00V(H00V), C00W(H00W), C00Y(H00Y),
 C00Z(H00Z), C019(H019), C01A(H01E), C01F(H01H), C01G(H01I), C01H(H01J),
 C01N(H01O), C01P(H01R), C01Q(H01S), C15(H15), C16(H16), C17(H17), C18(H18),
 C19(H19), C1C(H1C), C1D(H1D), C1E(H1E), C1F(H1F), C1G(H1G), C1J(H1J), C1K(H1K),
  C1L(H1L), C1M(H1M), C1N(H1N)
6.c Idealised Me refined as rotating group:
 C01D(H5,HE,HF), C01R(H9,HJ,HK), C01S(H10,HL,HM), C01T(H11,HN,HO), C01X(H12,HP,
 HQ), C6(H6A,H6B,H6C), C1A(H1AA,H1AB,H1AC), C1H(H1HA,H1HB,H1HC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Te01 Te 0.34431(2) 0.54944(2) 0.44362(2) 0.02907(6) Uani 1 1 d . . . . .
Te02 Te 0.21960(2) 0.44010(2) 0.30281(2) 0.03132(6) Uani 1 1 d . . . . .
Fe03 Fe 0.34942(3) 0.68809(3) 0.16844(2) 0.02536(10) Uani 1 1 d . . . . .
P004 P 0.31249(5) 0.56506(4) 0.32184(4) 0.02429(14) Uani 1 1 d . . . . .
P005 P 0.44582(5) 0.58409(5) 0.22869(4) 0.02549(14) Uani 1 1 d . . . . .
P006 P 0.78874(6) 0.07397(5) 0.34439(4) 0.02715(14) Uani 1 1 d . . . . .
P007 P 0.22683(6) 0.67830(5) 0.27570(4) 0.02778(15) Uani 1 1 d . . . . .
P008 P 0.49093(6) 0.71659(5) 0.22088(4) 0.02874(15) Uani 1 1 d . . . . .
P009 P 0.34057(6) 0.78125(5) 0.25339(4) 0.02997(15) Uani 1 1 d . . . . .
Na0A Na 0.75432(9) 0.28779(7) 0.23908(6) 0.0287(2) Uani 1 1 d . . . . .
Na0B Na 0.22506(9) 0.35931(7) 0.48237(6) 0.0298(2) Uani 1 1 d . . . . .
O00C O 0.03714(16) 0.38155(14) 0.51917(12) 0.0323(4) Uani 1 1 d . . . . .
O00D O 0.61547(17) 0.34470(14) 0.32413(12) 0.0348(5) Uani 1 1 d . . . . .
O00E O 0.77501(18) 0.15705(15) 0.29589(13) 0.0382(5) Uani 1 1 d . . . . .
O00F O 0.33955(18) 0.23531(15) 0.43679(14) 0.0401(5) Uani 1 1 d . . . . .
O00G O 0.17361(18) 0.38467(15) 0.61283(12) 0.0370(5) Uani 1 1 d . . . . .
O00H O 0.12034(17) 0.22959(15) 0.47040(12) 0.0344(5) Uani 1 1 d . . . . .
O00I O 0.59651(19) 0.29180(15) 0.19444(12) 0.0376(5) Uani 1 1 d . . . . .
O00J O 0.82366(18) 0.40383(16) 0.28251(13) 0.0389(5) Uani 1 1 d . . . . .
O00K O 0.34524(19) 0.28742(16) 0.56315(15) 0.0434(5) Uani 1 1 d . . . . .
O00L O 0.7979(2) 0.28171(18) 0.11051(13) 0.0456(6) Uani 1 1 d . . . . .
O00M O 0.9436(2) 0.30016(18) 0.19129(15) 0.0482(6) Uani 1 1 d . . . . .
C00N C 0.7899(2) 0.09460(19) 0.43491(16) 0.0280(6) Uani 1 1 d . . . . .
C00O C 0.6813(2) 0.0000(2) 0.35129(17) 0.0312(6) Uani 1 1 d . . . . .
C00P C 0.8430(2) 0.04010(19) 0.48227(17) 0.0308(6) Uani 1 1 d . . . . .
H00P H 0.878769 -0.009486 0.468094 0.037 Uiso 1 1 calc R U . . .
C00Q C 0.9128(2) 0.0202(2) 0.31315(16) 0.0291(6) Uani 1 1 d . . . . .
C00R C 0.8421(3) 0.0603(2) 0.55081(18) 0.0350(6) Uani 1 1 d . . . . .
H00R H 0.877282 0.023969 0.582502 0.042 Uiso 1 1 calc R U . . .
C00S C 0.7372(2) 0.1691(2) 0.45600(18) 0.0322(6) Uani 1 1 d . . . . .
H00S H 0.702246 0.205717 0.424382 0.039 Uiso 1 1 calc R U . . .
C00T C 0.4247(3) 0.6867(2) 0.06106(16) 0.0371(7) Uani 1 1 d . . . . .
C00U C 0.0199(3) 0.2647(2) 0.45805(19) 0.0378(7) Uani 1 1 d . . . . .
H00A H -0.026008 0.218285 0.454362 0.045 Uiso 1 1 calc R U . . .
H00B H 0.029796 0.305774 0.413124 0.045 Uiso 1 1 calc R U . . .
C00V C 0.9325(3) -0.0687(2) 0.32981(17) 0.0342(6) Uani 1 1 d . . . . .
H00V H 0.879615 -0.105357 0.358840 0.041 Uiso 1 1 calc R U . . .
C00W C 0.5851(2) 0.0103(2) 0.39872(17) 0.0331(6) Uani 1 1 d . . . . .
H00W H 0.580294 0.048977 0.431593 0.040 Uiso 1 1 calc R U . . .
C00X C 0.4289(3) 0.2126(2) 0.4704(2) 0.0494(9) Uani 1 1 d . . . . .
H00C H 0.492613 0.207462 0.433670 0.059 Uiso 1 1 calc R U . . .
H00D H 0.416746 0.156961 0.502199 0.059 Uiso 1 1 calc R U . . .
C00Y C 0.7370(2) 0.1889(2) 0.52532(19) 0.0355(7) Uani 1 1 d . . . . .
H00Y H 0.701940 0.238649 0.539773 0.043 Uiso 1 1 calc R U . . .
C00Z C 0.7892(2) 0.1340(2) 0.57186(18) 0.0360(7) Uani 1 1 d . . . . .
H00Z H 0.788758 0.146847 0.617823 0.043 Uiso 1 1 calc R U . . .
C010 C 0.6455(3) 0.4256(2) 0.34086(19) 0.0393(7) Uani 1 1 d . . . . .
H01A H 0.599129 0.439062 0.384748 0.047 Uiso 1 1 calc R U . . .
H01B H 0.640389 0.472815 0.301505 0.047 Uiso 1 1 calc R U . . .
C011 C -0.0296(2) 0.3098(2) 0.52064(19) 0.0380(7) Uani 1 1 d . . . . .
H01 H -0.100779 0.330416 0.516110 0.046 Uiso 1 1 calc R U . . .
H H -0.034521 0.269975 0.565991 0.046 Uiso 1 1 calc R U . . .
C012 C 0.2609(3) 0.7520(3) 0.09555(17) 0.0417(8) Uani 1 1 d . . . . .
C013 C 0.7584(3) 0.4145(2) 0.35116(19) 0.0413(7) Uani 1 1 d . . . . .
H01C H 0.780552 0.465393 0.367587 0.050 Uiso 1 1 calc R U . . .
H01D H 0.764774 0.363688 0.387133 0.050 Uiso 1 1 calc R U . . .
C014 C 0.3727(3) 0.7689(2) 0.06954(16) 0.0390(7) Uani 1 1 d . . . . .
C015 C 0.3464(3) 0.6200(2) 0.08169(17) 0.0400(7) Uani 1 1 d . . . . .
C016 C 0.0083(3) 0.4237(2) 0.58169(18) 0.0388(7) Uani 1 1 d . . . . .
H1 H -0.068478 0.421805 0.598422 0.047 Uiso 1 1 calc R U . . .
HA H 0.029182 0.484456 0.568744 0.047 Uiso 1 1 calc R U . . .
C017 C 0.0614(3) 0.3803(2) 0.64185(18) 0.0396(7) Uani 1 1 d . . . . .
H2 H 0.043271 0.410499 0.683391 0.048 Uiso 1 1 calc R U . . .
HB H 0.039066 0.320048 0.656930 0.048 Uiso 1 1 calc R U . . .
C018 C 0.2382(3) 0.3423(3) 0.6609(2) 0.0480(9) Uani 1 1 d . . . . .
H3 H 0.213041 0.283606 0.680668 0.058 Uiso 1 1 calc R U . . .
HC H 0.236116 0.374403 0.700650 0.058 Uiso 1 1 calc R U . . .
C019 C 1.0329(3) -0.1025(2) 0.30242(19) 0.0402(7) Uani 1 1 d . . . . .
H019 H 1.046090 -0.162106 0.312300 0.048 Uiso 1 1 calc R U . . .
C01A C 0.4959(3) -0.0371(2) 0.39725(19) 0.0404(7) Uani 1 1 d . . . . .
H01E H 0.431166 -0.028509 0.427945 0.048 Uiso 1 1 calc R U . . .
C01B C 0.2445(3) 0.6610(3) 0.10333(18) 0.0419(8) Uani 1 1 d . . . . .
C01C C 0.4431(3) 0.2820(2) 0.5128(2) 0.0483(9) Uani 1 1 d . . . . .
H4 H 0.501335 0.267014 0.538074 0.058 Uiso 1 1 calc R U . . .
HD H 0.458698 0.337350 0.480952 0.058 Uiso 1 1 calc R U . . .
C01D C 0.5412(3) 0.6721(3) 0.0340(2) 0.0541(10) Uani 1 1 d . . . . .
H5 H 0.564358 0.620189 0.061688 0.081 Uiso 1 1 calc R U . . .
HE H 0.580483 0.721159 0.039233 0.081 Uiso 1 1 calc R U . . .
HF H 0.553600 0.665644 -0.016189 0.081 Uiso 1 1 calc R U . . .
C01E C 0.5330(3) 0.3628(2) 0.21801(19) 0.0395(7) Uani 1 1 d . . . . .
H01F H 0.465089 0.364194 0.202925 0.047 Uiso 1 1 calc R U . . .
H01G H 0.569098 0.417572 0.197224 0.047 Uiso 1 1 calc R U . . .
C01F C 0.9936(3) 0.0751(2) 0.27125(19) 0.0398(7) Uani 1 1 d . . . . .
H01H H 0.980772 0.134731 0.260632 0.048 Uiso 1 1 calc R U . . .
C01G C 1.1124(3) -0.0480(3) 0.2609(2) 0.0455(8) Uani 1 1 d . . . . .
H01I H 1.179023 -0.071080 0.243315 0.055 Uiso 1 1 calc R U . . .
C01H C 0.6878(3) -0.0605(3) 0.3041(2) 0.0440(8) Uani 1 1 d . . . . .
H01J H 0.752045 -0.068343 0.272616 0.053 Uiso 1 1 calc R U . . .
C01I C 0.2844(3) 0.1622(2) 0.4278(2) 0.0453(8) Uani 1 1 d . . . . .
H6 H 0.273394 0.119904 0.472004 0.054 Uiso 1 1 calc R U . . .
HG H 0.325601 0.134588 0.388818 0.054 Uiso 1 1 calc R U . . .
C01J C 0.1787(3) 0.1936(2) 0.4100(2) 0.0416(7) Uani 1 1 d . . . . .
H7 H 0.189489 0.237441 0.366803 0.050 Uiso 1 1 calc R U . . .
HH H 0.140033 0.145323 0.401369 0.050 Uiso 1 1 calc R U . . .
C01K C 0.5159(3) 0.3497(2) 0.29986(19) 0.0406(7) Uani 1 1 d . . . . .
H01K H 0.473561 0.397726 0.317632 0.049 Uiso 1 1 calc R U . . .
H01L H 0.476559 0.296272 0.319924 0.049 Uiso 1 1 calc R U . . .
C01L C 0.6124(3) 0.2914(3) 0.1186(2) 0.0474(8) Uani 1 1 d . . . . .
H01M H 0.622407 0.350367 0.092267 0.057 Uiso 1 1 calc R U . . .
H01N H 0.550889 0.266808 0.106952 0.057 Uiso 1 1 calc R U . . .
C01M C 0.3497(3) 0.3399(3) 0.6170(2) 0.0501(9) Uani 1 1 d . . . . .
H8 H 0.373334 0.398355 0.594589 0.060 Uiso 1 1 calc R U . . .
HI H 0.398582 0.314623 0.647556 0.060 Uiso 1 1 calc R U . . .
C01N C 0.5036(3) -0.0968(3) 0.3503(2) 0.0452(8) Uani 1 1 d . . . . .
H01O H 0.444196 -0.128990 0.349874 0.054 Uiso 1 1 calc R U . . .
C01O C 0.7099(3) 0.2369(3) 0.0978(2) 0.0479(9) Uani 1 1 d . . . . .
H01P H 0.702712 0.179329 0.127081 0.058 Uiso 1 1 calc R U . . .
H01Q H 0.720534 0.230425 0.047148 0.058 Uiso 1 1 calc R U . . .
C01P C 0.5998(3) -0.1089(3) 0.3034(2) 0.0513(9) Uani 1 1 d . . . . .
H01R H 0.605003 -0.149339 0.271928 0.062 Uiso 1 1 calc R U . . .
C01Q C 1.0937(3) 0.0405(3) 0.2453(2) 0.0506(9) Uani 1 1 d . . . . .
H01S H 1.147711 0.077003 0.217604 0.061 Uiso 1 1 calc R U . . .
C01R C 0.1405(3) 0.6149(4) 0.1260(2) 0.0662(13) Uani 1 1 d . . . . .
H9 H 0.149043 0.560489 0.156520 0.099 Uiso 1 1 calc R U . . .
HJ H 0.116535 0.603970 0.083882 0.099 Uiso 1 1 calc R U . . .
HK H 0.088755 0.650524 0.152385 0.099 Uiso 1 1 calc R U . . .
C01S C 0.1750(4) 0.8191(3) 0.1088(2) 0.0618(12) Uani 1 1 d . . . . .
H10 H 0.205739 0.871799 0.115361 0.093 Uiso 1 1 calc R U . . .
HL H 0.123412 0.797684 0.151633 0.093 Uiso 1 1 calc R U . . .
HM H 0.140643 0.831047 0.067998 0.093 Uiso 1 1 calc R U . . .
C01T C 0.3645(4) 0.5247(3) 0.0791(2) 0.0586(11) Uani 1 1 d . . . . .
H11 H 0.349657 0.511658 0.034665 0.088 Uiso 1 1 calc R U . . .
HN H 0.318063 0.491504 0.119502 0.088 Uiso 1 1 calc R U . . .
HO H 0.437342 0.509881 0.081330 0.088 Uiso 1 1 calc R U . . .
C01U C 0.9312(3) 0.3810(3) 0.2869(3) 0.0571(11) Uani 1 1 d . . . . .
H01T H 0.933627 0.326650 0.319827 0.069 Uiso 1 1 calc R U . . .
H01U H 0.963382 0.426181 0.304750 0.069 Uiso 1 1 calc R U . . .
C01V C 0.9774(3) 0.2925(4) 0.1170(2) 0.0617(11) Uani 1 1 d . . . . .
H01V H 1.047464 0.265369 0.108661 0.074 Uiso 1 1 calc R U . . .
H01W H 0.981236 0.349751 0.087212 0.074 Uiso 1 1 calc R U . . .
C01W C 0.9902(3) 0.3713(3) 0.2121(3) 0.0599(11) Uani 1 1 d . . . . .
H01X H 0.983954 0.424463 0.178522 0.072 Uiso 1 1 calc R U . . .
H01Y H 1.065159 0.359685 0.212092 0.072 Uiso 1 1 calc R U . . .
C01X C 0.4244(4) 0.8562(3) 0.0507(2) 0.0595(11) Uani 1 1 d . . . . .
H12 H 0.495429 0.850899 0.059951 0.089 Uiso 1 1 calc R U . . .
HP H 0.383692 0.895788 0.079646 0.089 Uiso 1 1 calc R U . . .
HQ H 0.427358 0.878223 0.000258 0.089 Uiso 1 1 calc R U . . .
C01Y C 0.8975(3) 0.2376(3) 0.0980(2) 0.0595(11) Uani 1 1 d . . . . .
H01Z H 0.917878 0.230043 0.047507 0.071 Uiso 1 1 calc R U . . .
HR H 0.893162 0.180516 0.127943 0.071 Uiso 1 1 calc R U . . .
O2 O 0.7742(7) 0.5177(5) 0.0902(4) 0.0677(4) Uani 0.45 1 d D U P A 1
C1 C 0.7742(10) 0.5740(7) 0.1449(5) 0.0677(4) Uani 0.45 1 d D U P A 1
H1A H 0.701323 0.584930 0.168489 0.081 Uiso 0.45 1 calc R U P A 1
H1B H 0.811692 0.544940 0.181547 0.081 Uiso 0.45 1 calc R U P A 1
C4 C 0.8257(10) 0.6564(7) 0.1110(5) 0.0677(4) Uani 0.45 1 d D U P A 1
H4A H 0.774946 0.704233 0.115940 0.081 Uiso 0.45 1 calc R U P A 1
H4B H 0.883969 0.666307 0.133963 0.081 Uiso 0.45 1 calc R U P A 1
C5 C 0.8654(10) 0.6513(7) 0.0354(5) 0.0677(4) Uani 0.45 1 d D U P A 1
H5A H 0.941355 0.662844 0.022524 0.081 Uiso 0.45 1 calc R U P A 1
H5B H 0.829643 0.694372 0.005358 0.081 Uiso 0.45 1 calc R U P A 1
C2 C 0.8450(10) 0.5645(7) 0.0237(5) 0.0677(4) Uani 0.45 1 d D U P A 1
H2A H 0.911761 0.532694 0.013452 0.081 Uiso 0.45 1 calc R U P A 1
H2B H 0.810816 0.567963 -0.017544 0.081 Uiso 0.45 1 calc R U P A 1
O1 O 0.9203(9) 0.5895(7) 0.0427(5) 0.0677(4) Uani 0.3 1 d D U P B 2
C7 C 0.8604(13) 0.6564(9) 0.0739(9) 0.0677(4) Uani 0.3 1 d D U P B 2
H7A H 0.815120 0.686632 0.042607 0.081 Uiso 0.3 1 calc R U P B 2
H7B H 0.905830 0.698261 0.085419 0.081 Uiso 0.3 1 calc R U P B 2
C8 C 0.7953(15) 0.6037(10) 0.1422(7) 0.0677(4) Uani 0.3 1 d D U P B 2
H8A H 0.836871 0.589865 0.179728 0.081 Uiso 0.3 1 calc R U P B 2
H8B H 0.731248 0.635109 0.160672 0.081 Uiso 0.3 1 calc R U P B 2
C9 C 0.7682(14) 0.5220(10) 0.1165(7) 0.0677(4) Uani 0.3 1 d D U P B 2
H9A H 0.694067 0.522468 0.112197 0.081 Uiso 0.3 1 calc R U P B 2
H9B H 0.782284 0.470086 0.149156 0.081 Uiso 0.3 1 calc R U P B 2
C13 C 0.8435(13) 0.5270(11) 0.0417(7) 0.0677(4) Uani 0.3 1 d D U P B 2
H13A H 0.876951 0.470824 0.035550 0.081 Uiso 0.3 1 calc R U P B 2
H13B H 0.805190 0.545718 0.002953 0.081 Uiso 0.3 1 calc R U P B 2
C6 C 0.4762(9) 0.0171(7) 0.1634(6) 0.0479(2) Uani 0.3333 1 d D U P C 1
H6A H 0.435191 -0.034050 0.185999 0.072 Uiso 0.3333 1 calc R U P C 1
H6B H 0.530158 0.024012 0.190192 0.072 Uiso 0.3333 1 calc R U P C 1
H6C H 0.509286 0.010898 0.114556 0.072 Uiso 0.3333 1 calc R U P C 1
C14 C 0.4065(7) 0.0930(6) 0.1626(5) 0.0479(2) Uani 0.3333 1 d D U P C 1
C15 C 0.3931(9) 0.1431(7) 0.2181(6) 0.0479(2) Uani 0.3333 1 d D U P C 1
H15 H 0.426828 0.126070 0.256925 0.057 Uiso 0.3333 1 calc R U P C 1
C16 C 0.3313(8) 0.2165(7) 0.2162(6) 0.0479(2) Uani 0.3333 1 d D U P C 1
H16 H 0.325784 0.248601 0.253878 0.057 Uiso 0.3333 1 calc R U P C 1
C17 C 0.2764(11) 0.2463(8) 0.1618(6) 0.0479(2) Uani 0.3333 1 d D U P C 1
H17 H 0.237660 0.298293 0.160115 0.057 Uiso 0.3333 1 calc R U P C 1
C18 C 0.2834(9) 0.1925(7) 0.1102(6) 0.0479(2) Uani 0.3333 1 d D U P C 1
H18 H 0.245664 0.207397 0.073170 0.057 Uiso 0.3333 1 calc R U P C 1
C19 C 0.3451(11) 0.1173(8) 0.1119(7) 0.0479(2) Uani 0.3333 1 d D U P C 1
H19 H 0.344634 0.081776 0.077242 0.057 Uiso 0.3333 1 calc R U P C 1
C1A C 0.4453(16) 0.0902(15) 0.2426(10) 0.0479(2) Uani 0.15 1 d D U P D 2
H1AA H 0.497418 0.049919 0.222695 0.072 Uiso 0.15 1 calc R U P D 2
H1AB H 0.399793 0.060694 0.285427 0.072 Uiso 0.15 1 calc R U P D 2
H1AC H 0.480741 0.137235 0.254801 0.072 Uiso 0.15 1 calc R U P D 2
C1B C 0.3810(12) 0.1252(11) 0.1890(8) 0.0479(2) Uani 0.15 1 d D U P D 2
C1C C 0.3679(16) 0.0782(13) 0.1358(10) 0.0479(2) Uani 0.15 1 d D U P D 2
H1C H 0.400180 0.023807 0.133179 0.057 Uiso 0.15 1 calc R U P D 2
C1D C 0.3073(17) 0.1128(13) 0.0879(10) 0.0479(2) Uani 0.15 1 d D U P D 2
H1D H 0.299796 0.081259 0.051882 0.057 Uiso 0.15 1 calc R U P D 2
C1E C 0.2564(19) 0.1920(14) 0.0897(11) 0.0479(2) Uani 0.15 1 d D U P D 2
H1E H 0.213297 0.212887 0.056809 0.057 Uiso 0.15 1 calc R U P D 2
C1F C 0.271(2) 0.2400(14) 0.1418(12) 0.0479(2) Uani 0.15 1 d D U P D 2
H1F H 0.240020 0.295081 0.143246 0.057 Uiso 0.15 1 calc R U P D 2
C1G C 0.3314(18) 0.2053(13) 0.1912(11) 0.0479(2) Uani 0.15 1 d D U P D 2
H1G H 0.339183 0.236837 0.227187 0.057 Uiso 0.15 1 calc R U P D 2
C1H C 0.4600(17) 0.0376(14) 0.1870(12) 0.0479(2) Uani 0.15 1 d D U P E 3
H1HA H 0.512770 0.028239 0.145267 0.072 Uiso 0.15 1 calc R U P E 3
H1HB H 0.420173 -0.015005 0.206340 0.072 Uiso 0.15 1 calc R U P E 3
H1HC H 0.494455 0.053226 0.223208 0.072 Uiso 0.15 1 calc R U P E 3
C1I C 0.3874(13) 0.1082(11) 0.1660(9) 0.0479(2) Uani 0.15 1 d D U P E 3
C1J C 0.344(2) 0.1050(15) 0.1064(13) 0.0479(2) Uani 0.15 1 d D U P E 3
H1J H 0.361248 0.058404 0.081082 0.057 Uiso 0.15 1 calc R U P E 3
C1K C 0.2764(18) 0.1698(14) 0.0834(11) 0.0479(2) Uani 0.15 1 d D U P E 3
H1K H 0.245893 0.166664 0.043739 0.057 Uiso 0.15 1 calc R U P E 3
C1L C 0.2547(19) 0.2396(13) 0.1209(11) 0.0479(2) Uani 0.15 1 d D U P E 3
H1L H 0.211697 0.285197 0.104782 0.057 Uiso 0.15 1 calc R U P E 3
C1M C 0.296(2) 0.2427(14) 0.1819(12) 0.0479(2) Uani 0.15 1 d D U P E 3
H1M H 0.281969 0.290741 0.205820 0.057 Uiso 0.15 1 calc R U P E 3
C1N C 0.3577(18) 0.1744(14) 0.2073(11) 0.0479(2) Uani 0.15 1 d D U P E 3
H1N H 0.379067 0.172636 0.251179 0.057 Uiso 0.15 1 calc R U P E 3
O3 O 0.8723(12) -0.1184(10) 0.1228(9) 0.0657(4) Uani 0.2 1 d D U P F 1
C3 C 0.7645(15) -0.1138(11) 0.1048(13) 0.0657(4) Uani 0.2 1 d D U P F 1
H3A H 0.762329 -0.147682 0.066723 0.079 Uiso 0.2 1 calc R U P F 1
H3B H 0.710919 -0.135709 0.147112 0.079 Uiso 0.2 1 calc R U P F 1
C10 C 0.7468(14) -0.0212(11) 0.0803(14) 0.0657(4) Uani 0.2 1 d D U P F 1
H10A H 0.695929 0.003091 0.117239 0.079 Uiso 0.2 1 calc R U P F 1
H10B H 0.718189 -0.013667 0.036385 0.079 Uiso 0.2 1 calc R U P F 1
C11 C 0.8502(15) 0.0242(11) 0.0662(13) 0.0657(4) Uani 0.2 1 d D U P F 1
H11A H 0.882689 0.031511 0.014964 0.079 Uiso 0.2 1 calc R U P F 1
H11B H 0.840376 0.081266 0.081035 0.079 Uiso 0.2 1 calc R U P F 1
C12 C 0.9174(16) -0.0319(12) 0.1093(13) 0.0657(4) Uani 0.2 1 d D U P F 1
H12A H 0.990558 -0.032386 0.082619 0.079 Uiso 0.2 1 calc R U P F 1
H12B H 0.916416 -0.011036 0.154584 0.079 Uiso 0.2 1 calc R U P F 1
O4 O 0.930(2) -0.115(2) 0.0465(16) 0.0657(4) Uani 0.1 1 d D U P G 2
C1O C 0.852(3) -0.092(3) 0.0022(19) 0.0657(4) Uani 0.1 1 d D U P G 2
H1OA H 0.829629 -0.142426 -0.014451 0.079 Uiso 0.1 1 calc R U P G 2
H1OB H 0.879600 -0.048398 -0.039528 0.079 Uiso 0.1 1 calc R U P G 2
C1P C 0.760(2) -0.054(3) 0.054(2) 0.0657(4) Uani 0.1 1 d D U P G 2
H1PA H 0.713921 -0.100377 0.083434 0.079 Uiso 0.1 1 calc R U P G 2
H1PB H 0.717052 -0.013318 0.026965 0.079 Uiso 0.1 1 calc R U P G 2
C1Q C 0.818(3) -0.009(3) 0.100(2) 0.0657(4) Uani 0.1 1 d D U P G 2
H1QA H 0.846427 0.047030 0.073499 0.079 Uiso 0.1 1 calc R U P G 2
H1QB H 0.771618 0.000002 0.144958 0.079 Uiso 0.1 1 calc R U P G 2
C1R C 0.907(4) -0.075(3) 0.112(2) 0.0657(4) Uani 0.1 1 d D U P G 2
H1RA H 0.969565 -0.045868 0.117879 0.079 Uiso 0.1 1 calc R U P G 2
H1RB H 0.883454 -0.117972 0.154663 0.079 Uiso 0.1 1 calc R U P G 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
Te01 P004 2.4131(7) . ?
Te01 Na0B 3.2874(11) . ?
Te02 P004 2.4341(7) . ?
Te02 Na0B 3.4641(12) . ?
Fe03 P005 2.2942(8) . ?
Fe03 P007 2.2966(8) . ?
Fe03 P008 2.3338(8) . ?
Fe03 P009 2.3284(8) . ?
Fe03 C00T 2.081(3) . ?
Fe03 C012 2.076(3) . ?
Fe03 C014 2.061(3) . ?
Fe03 C015 2.114(3) . ?
Fe03 C01B 2.106(3) . ?
P004 P005 2.1875(9) . ?
P004 P007 2.1911(10) . ?
P005 P008 2.1353(10) . ?
P006 O00E 1.486(2) . ?
P006 C00N 1.811(3) . ?
P006 C00O 1.801(3) . ?
P006 C00Q 1.801(3) . ?
P007 P009 2.1405(11) . ?
P008 P009 2.1576(11) . ?
Na0A O00D 2.394(2) . ?
Na0A O00E 2.173(2) . ?
Na0A O00I 2.345(2) . ?
Na0A O00J 2.379(3) . ?
Na0A O00L 2.419(3) . ?
Na0A O00M 2.413(3) . ?
Na0B O00C 2.392(2) . ?
Na0B O00F 2.532(3) . ?
Na0B O00G 2.533(3) . ?
Na0B O00H 2.534(2) . ?
Na0B O00K 2.502(3) . ?
O00C C011 1.426(4) . ?
O00C C016 1.430(4) . ?
O00D C010 1.434(4) . ?
O00D C01K 1.439(4) . ?
O00F C00X 1.428(4) . ?
O00F C01I 1.414(4) . ?
O00G C017 1.430(4) . ?
O00G C018 1.424(4) . ?
O00H C00U 1.425(4) . ?
O00H C01J 1.422(4) . ?
O00I C01E 1.421(4) . ?
O00I C01L 1.422(4) . ?
O00J C013 1.433(4) . ?
O00J C01U 1.423(4) . ?
O00K C01C 1.423(5) . ?
O00K C01M 1.425(5) . ?
O00L C01O 1.431(5) . ?
O00L C01Y 1.418(5) . ?
O00M C01V 1.419(5) . ?
O00M C01W 1.427(5) . ?
C00N C00P 1.396(4) . ?
C00N C00S 1.391(4) . ?
C00O C00W 1.391(4) . ?
C00O C01H 1.394(5) . ?
C00P H00P 0.9300 . ?
C00P C00R 1.392(4) . ?
C00Q C00V 1.390(4) . ?
C00Q C01F 1.396(4) . ?
C00R H00R 0.9300 . ?
C00R C00Z 1.381(5) . ?
C00S H00S 0.9300 . ?
C00S C00Y 1.406(5) . ?
C00T C014 1.433(5) . ?
C00T C015 1.424(5) . ?
C00T C01D 1.497(5) . ?
C00U H00A 0.9700 . ?
C00U H00B 0.9700 . ?
C00U C011 1.499(5) . ?
C00V H00V 0.9300 . ?
C00V C019 1.400(5) . ?
C00W H00W 0.9300 . ?
C00W C01A 1.392(4) . ?
C00X H00C 0.9700 . ?
C00X H00D 0.9700 . ?
C00X C01C 1.489(6) . ?
C00Y H00Y 0.9300 . ?
C00Y C00Z 1.383(5) . ?
C00Z H00Z 0.9300 . ?
C010 H01A 0.9700 . ?
C010 H01B 0.9700 . ?
C010 C013 1.498(5) . ?
C011 H01 0.9700 . ?
C011 H 0.9700 . ?
C012 C014 1.437(5) . ?
C012 C01B 1.417(6) . ?
C012 C01S 1.497(5) . ?
C013 H01C 0.9700 . ?
C013 H01D 0.9700 . ?
C014 C01X 1.492(6) . ?
C015 C01B 1.440(5) . ?
C015 C01T 1.496(5) . ?
C016 H1 0.9700 . ?
C016 HA 0.9700 . ?
C016 C017 1.505(5) . ?
C017 H2 0.9700 . ?
C017 HB 0.9700 . ?
C018 H3 0.9700 . ?
C018 HC 0.9700 . ?
C018 C01M 1.501(6) . ?
C019 H019 0.9300 . ?
C019 C01G 1.379(6) . ?
C01A H01E 0.9300 . ?
C01A C01N 1.380(5) . ?
C01B C01R 1.490(6) . ?
C01C H4 0.9700 . ?
C01C HD 0.9700 . ?
C01D H5 0.9600 . ?
C01D HE 0.9600 . ?
C01D HF 0.9600 . ?
C01E H01F 0.9700 . ?
C01E H01G 0.9700 . ?
C01E C01K 1.513(5) . ?
C01F H01H 0.9300 . ?
C01F C01Q 1.395(5) . ?
C01G H01I 0.9300 . ?
C01G C01Q 1.380(6) . ?
C01H H01J 0.9300 . ?
C01H C01P 1.386(5) . ?
C01I H6 0.9700 . ?
C01I HG 0.9700 . ?
C01I C01J 1.505(5) . ?
C01J H7 0.9700 . ?
C01J HH 0.9700 . ?
C01K H01K 0.9700 . ?
C01K H01L 0.9700 . ?
C01L H01M 0.9700 . ?
C01L H01N 0.9700 . ?
C01L C01O 1.501(6) . ?
C01M H8 0.9700 . ?
C01M HI 0.9700 . ?
C01N H01O 0.9300 . ?
C01N C01P 1.392(6) . ?
C01O H01P 0.9700 . ?
C01O H01Q 0.9700 . ?
C01P H01R 0.9300 . ?
C01Q H01S 0.9300 . ?
C01R H9 0.9600 . ?
C01R HJ 0.9600 . ?
C01R HK 0.9600 . ?
C01S H10 0.9600 . ?
C01S HL 0.9600 . ?
C01S HM 0.9600 . ?
C01T H11 0.9600 . ?
C01T HN 0.9600 . ?
C01T HO 0.9600 . ?
C01U H01T 0.9700 . ?
C01U H01U 0.9700 . ?
C01U C01W 1.499(6) . ?
C01V H01V 0.9700 . ?
C01V H01W 0.9700 . ?
C01V C01Y 1.495(6) . ?
C01W H01X 0.9700 . ?
C01W H01Y 0.9700 . ?
C01X H12 0.9600 . ?
C01X HP 0.9600 . ?
C01X HQ 0.9600 . ?
C01Y H01Z 0.9700 . ?
C01Y HR 0.9700 . ?
O2 C1 1.469(10) . ?
O2 C2 1.496(10) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C4 1.455(10) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.442(9) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C2 1.447(10) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
O1 C7 1.405(13) . ?
O1 C13 1.416(12) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.525(12) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.510(12) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C13 1.541(12) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C6 C14 1.449(13) . ?
C14 C15 1.392(9) . ?
C14 C19 1.366(10) . ?
C15 H15 0.9300 . ?
C15 C16 1.361(10) . ?
C16 H16 0.9300 . ?
C16 C17 1.379(10) . ?
C17 H17 0.9300 . ?
C17 C18 1.380(10) . ?
C18 H18 0.9300 . ?
C18 C19 1.383(10) . ?
C19 H19 0.9300 . ?
C1A H1AA 0.9600 . ?
C1A H1AB 0.9600 . ?
C1A H1AC 0.9600 . ?
C1A C1B 1.465(16) . ?
C1B C1C 1.383(12) . ?
C1B C1G 1.377(12) . ?
C1C H1C 0.9300 . ?
C1C C1D 1.350(12) . ?
C1D H1D 0.9300 . ?
C1D C1E 1.371(12) . ?
C1E H1E 0.9300 . ?
C1E C1F 1.382(12) . ?
C1F H1F 0.9300 . ?
C1F C1G 1.371(12) . ?
C1G H1G 0.9300 . ?
C1H H1HA 0.9600 . ?
C1H H1HB 0.9600 . ?
C1H H1HC 0.9600 . ?
C1H C1I 1.467(16) . ?
C1I C1J 1.371(12) . ?
C1I C1N 1.390(12) . ?
C1J H1J 0.9300 . ?
C1J C1K 1.379(12) . ?
C1K H1K 0.9300 . ?
C1K C1L 1.383(12) . ?
C1L H1L 0.9300 . ?
C1L C1M 1.382(12) . ?
C1M H1M 0.9300 . ?
C1M C1N 1.381(12) . ?
C1N H1N 0.9300 . ?
O3 C3 1.486(14) . ?
O3 C12 1.449(14) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C10 1.462(13) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.482(13) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.473(13) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
O4 C1O 1.440(16) . ?
O4 C1R 1.461(16) . ?
C1O H1OA 0.9700 . ?
C1O H1OB 0.9700 . ?
C1O C1P 1.534(14) . ?
C1P H1PA 0.9700 . ?
C1P H1PB 0.9700 . ?
C1P C1Q 1.534(14) . ?
C1Q H1QA 0.9700 . ?
C1Q H1QB 0.9700 . ?
C1Q C1R 1.532(14) . ?
C1R H1RA 0.9700 . ?
C1R H1RB 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
P004 Te01 Na0B 89.63(3) . . ?
P004 Te02 Na0B 85.24(2) . . ?
P005 Fe03 P007 86.36(3) . . ?
P005 Fe03 P008 54.95(3) . . ?
P005 Fe03 P009 93.26(3) . . ?
P007 Fe03 P008 93.66(3) . . ?
P007 Fe03 P009 55.13(3) . . ?
P009 Fe03 P008 55.13(3) . . ?
C00T Fe03 P005 101.48(9) . . ?
C00T Fe03 P007 164.20(10) . . ?
C00T Fe03 P008 102.08(10) . . ?
C00T Fe03 P009 136.76(11) . . ?
C00T Fe03 C015 39.67(15) . . ?
C00T Fe03 C01B 67.01(14) . . ?
C012 Fe03 P005 162.45(10) . . ?
C012 Fe03 P007 101.30(10) . . ?
C012 Fe03 P008 138.83(12) . . ?
C012 Fe03 P009 104.10(10) . . ?
C012 Fe03 C00T 67.54(13) . . ?
C012 Fe03 C015 66.99(13) . . ?
C012 Fe03 C01B 39.60(16) . . ?
C014 Fe03 P005 136.96(10) . . ?
C014 Fe03 P007 135.94(10) . . ?
C014 Fe03 P008 105.24(11) . . ?
C014 Fe03 P009 104.91(10) . . ?
C014 Fe03 C00T 40.49(13) . . ?
C014 Fe03 C012 40.65(15) . . ?
C014 Fe03 C015 67.49(14) . . ?
C014 Fe03 C01B 67.53(15) . . ?
C015 Fe03 P005 95.73(10) . . ?
C015 Fe03 P007 126.57(11) . . ?
C015 Fe03 P008 130.42(10) . . ?
C015 Fe03 P009 170.94(10) . . ?
C01B Fe03 P005 124.28(11) . . ?
C01B Fe03 P007 97.23(10) . . ?
C01B Fe03 P008 169.03(10) . . ?
C01B Fe03 P009 133.59(10) . . ?
C01B Fe03 C015 39.90(14) . . ?
Te01 P004 Te02 112.08(3) . . ?
P005 P004 Te01 120.36(3) . . ?
P005 P004 Te02 103.66(3) . . ?
P005 P004 P007 91.69(4) . . ?
P007 P004 Te01 121.60(4) . . ?
P007 P004 Te02 104.27(3) . . ?
P004 P005 Fe03 90.37(3) . . ?
P008 P005 Fe03 63.47(3) . . ?
P008 P005 P004 104.16(4) . . ?
O00E P006 C00N 110.36(14) . . ?
O00E P006 C00O 111.23(14) . . ?
O00E P006 C00Q 111.82(14) . . ?
C00O P006 C00N 107.68(13) . . ?
C00O P006 C00Q 108.48(14) . . ?
C00Q P006 C00N 107.08(13) . . ?
P004 P007 Fe03 90.22(3) . . ?
P009 P007 Fe03 63.19(3) . . ?
P009 P007 P004 103.58(4) . . ?
P005 P008 Fe03 61.59(3) . . ?
P005 P008 P009 103.03(4) . . ?
P009 P008 Fe03 62.31(3) . . ?
P007 P009 Fe03 61.68(3) . . ?
P007 P009 P008 103.58(4) . . ?
P008 P009 Fe03 62.56(3) . . ?
O00D Na0A O00L 138.37(10) . . ?
O00D Na0A O00M 140.93(10) . . ?
O00E Na0A O00D 101.52(9) . . ?
O00E Na0A O00I 108.47(10) . . ?
O00E Na0A O00J 116.38(10) . . ?
O00E Na0A O00L 107.45(10) . . ?
O00E Na0A O00M 91.22(10) . . ?
O00I Na0A O00D 72.19(9) . . ?
O00I Na0A O00J 126.11(9) . . ?
O00I Na0A O00L 70.66(9) . . ?
O00I Na0A O00M 138.03(10) . . ?
O00J Na0A O00D 71.01(8) . . ?
O00J Na0A O00L 118.73(10) . . ?
O00J Na0A O00M 70.24(9) . . ?
O00M Na0A O00L 68.14(9) . . ?
Te01 Na0B Te02 73.04(2) . . ?
O00C Na0B Te01 109.06(6) . . ?
O00C Na0B Te02 92.03(6) . . ?
O00C Na0B O00F 134.17(9) . . ?
O00C Na0B O00G 67.90(8) . . ?
O00C Na0B O00H 68.40(8) . . ?
O00C Na0B O00K 125.28(9) . . ?
O00F Na0B Te01 114.38(6) . . ?
O00F Na0B Te02 87.20(7) . . ?
O00F Na0B O00G 126.24(9) . . ?
O00F Na0B O00H 65.78(8) . . ?
O00G Na0B Te01 87.89(6) . . ?
O00G Na0B Te02 146.39(7) . . ?
O00G Na0B O00H 107.62(8) . . ?
O00H Na0B Te01 160.80(7) . . ?
O00H Na0B Te02 87.90(6) . . ?
O00K Na0B Te01 95.80(6) . . ?
O00K Na0B Te02 142.41(7) . . ?
O00K Na0B O00F 64.41(9) . . ?
O00K Na0B O00G 65.16(9) . . ?
O00K Na0B O00H 100.93(8) . . ?
C011 O00C Na0B 116.61(19) . . ?
C011 O00C C016 113.6(2) . . ?
C016 O00C Na0B 113.80(18) . . ?
C010 O00D Na0A 111.52(18) . . ?
C010 O00D C01K 113.5(3) . . ?
C01K O00D Na0A 110.88(19) . . ?
P006 O00E Na0A 171.45(16) . . ?
C00X O00F Na0B 114.9(2) . . ?
C01I O00F Na0B 116.19(19) . . ?
C01I O00F C00X 113.5(3) . . ?
C017 O00G Na0B 114.00(19) . . ?
C018 O00G Na0B 116.3(2) . . ?
C018 O00G C017 114.6(3) . . ?
C00U O00H Na0B 105.13(18) . . ?
C01J O00H Na0B 106.82(18) . . ?
C01J O00H C00U 112.1(3) . . ?
C01E O00I Na0A 108.16(19) . . ?
C01E O00I C01L 113.9(3) . . ?
C01L O00I Na0A 114.4(2) . . ?
C013 O00J Na0A 108.74(19) . . ?
C01U O00J Na0A 106.7(2) . . ?
C01U O00J C013 113.0(3) . . ?
C01C O00K Na0B 101.8(2) . . ?
C01C O00K C01M 114.2(3) . . ?
C01M O00K Na0B 109.2(2) . . ?
C01O O00L Na0A 104.2(2) . . ?
C01Y O00L Na0A 106.1(2) . . ?
C01Y O00L C01O 115.1(3) . . ?
C01V O00M Na0A 115.9(2) . . ?
C01V O00M C01W 114.1(3) . . ?
C01W O00M Na0A 113.0(2) . . ?
C00P C00N P006 122.6(2) . . ?
C00S C00N P006 117.4(2) . . ?
C00S C00N C00P 120.0(3) . . ?
C00W C00O P006 119.3(2) . . ?
C00W C00O C01H 119.0(3) . . ?
C01H C00O P006 121.3(3) . . ?
C00N C00P H00P 120.1 . . ?
C00R C00P C00N 119.8(3) . . ?
C00R C00P H00P 120.1 . . ?
C00V C00Q P006 124.8(2) . . ?
C00V C00Q C01F 120.0(3) . . ?
C01F C00Q P006 115.1(2) . . ?
C00P C00R H00R 119.9 . . ?
C00Z C00R C00P 120.2(3) . . ?
C00Z C00R H00R 119.9 . . ?
C00N C00S H00S 120.1 . . ?
C00N C00S C00Y 119.7(3) . . ?
C00Y C00S H00S 120.1 . . ?
C014 C00T Fe03 69.03(17) . . ?
C014 C00T C01D 126.5(4) . . ?
C015 C00T Fe03 71.44(18) . . ?
C015 C00T C014 108.6(3) . . ?
C015 C00T C01D 124.9(3) . . ?
C01D C00T Fe03 126.2(2) . . ?
O00H C00U H00A 110.1 . . ?
O00H C00U H00B 110.1 . . ?
O00H C00U C011 107.9(3) . . ?
H00A C00U H00B 108.4 . . ?
C011 C00U H00A 110.1 . . ?
C011 C00U H00B 110.1 . . ?
C00Q C00V H00V 120.4 . . ?
C00Q C00V C019 119.3(3) . . ?
C019 C00V H00V 120.4 . . ?
C00O C00W H00W 119.8 . . ?
C00O C00W C01A 120.4(3) . . ?
C01A C00W H00W 119.8 . . ?
O00F C00X H00C 110.0 . . ?
O00F C00X H00D 110.0 . . ?
O00F C00X C01C 108.6(3) . . ?
H00C C00X H00D 108.3 . . ?
C01C C00X H00C 110.0 . . ?
C01C C00X H00D 110.0 . . ?
C00S C00Y H00Y 120.2 . . ?
C00Z C00Y C00S 119.6(3) . . ?
C00Z C00Y H00Y 120.2 . . ?
C00R C00Z H00Z 119.6 . . ?
C00Y C00Z C00R 120.7(3) . . ?
C00Y C00Z H00Z 119.6 . . ?
O00D C010 H01A 110.4 . . ?
O00D C010 H01B 110.4 . . ?
O00D C010 C013 106.8(3) . . ?
H01A C010 H01B 108.6 . . ?
C013 C010 H01A 110.4 . . ?
C013 C010 H01B 110.4 . . ?
O00C C011 C00U 107.2(2) . . ?
O00C C011 H01 110.3 . . ?
O00C C011 H 110.3 . . ?
C00U C011 H01 110.3 . . ?
C00U C011 H 110.3 . . ?
H01 C011 H 108.5 . . ?
C014 C012 Fe03 69.14(18) . . ?
C014 C012 C01S 126.0(4) . . ?
C01B C012 Fe03 71.36(19) . . ?
C01B C012 C014 108.5(3) . . ?
C01B C012 C01S 125.4(4) . . ?
C01S C012 Fe03 127.6(2) . . ?
O00J C013 C010 107.3(3) . . ?
O00J C013 H01C 110.2 . . ?
O00J C013 H01D 110.2 . . ?
C010 C013 H01C 110.2 . . ?
C010 C013 H01D 110.2 . . ?
H01C C013 H01D 108.5 . . ?
C00T C014 Fe03 70.49(18) . . ?
C00T C014 C012 107.2(3) . . ?
C00T C014 C01X 126.2(4) . . ?
C012 C014 Fe03 70.21(19) . . ?
C012 C014 C01X 126.5(3) . . ?
C01X C014 Fe03 127.2(3) . . ?
C00T C015 Fe03 68.89(18) . . ?
C00T C015 C01B 107.6(3) . . ?
C00T C015 C01T 126.8(4) . . ?
C01B C015 Fe03 69.74(18) . . ?
C01B C015 C01T 125.5(4) . . ?
C01T C015 Fe03 128.4(3) . . ?
O00C C016 H1 109.4 . . ?
O00C C016 HA 109.4 . . ?
O00C C016 C017 111.2(3) . . ?
H1 C016 HA 108.0 . . ?
C017 C016 H1 109.4 . . ?
C017 C016 HA 109.4 . . ?
O00G C017 C016 106.0(3) . . ?
O00G C017 H2 110.5 . . ?
O00G C017 HB 110.5 . . ?
C016 C017 H2 110.5 . . ?
C016 C017 HB 110.5 . . ?
H2 C017 HB 108.7 . . ?
O00G C018 H3 110.4 . . ?
O00G C018 HC 110.4 . . ?
O00G C018 C01M 106.6(3) . . ?
H3 C018 HC 108.6 . . ?
C01M C018 H3 110.4 . . ?
C01M C018 HC 110.4 . . ?
C00V C019 H019 119.7 . . ?
C01G C019 C00V 120.5(3) . . ?
C01G C019 H019 119.7 . . ?
C00W C01A H01E 120.0 . . ?
C01N C01A C00W 120.0(3) . . ?
C01N C01A H01E 120.0 . . ?
C012 C01B Fe03 69.04(19) . . ?
C012 C01B C015 108.1(3) . . ?
C012 C01B C01R 126.8(4) . . ?
C015 C01B Fe03 70.36(18) . . ?
C015 C01B C01R 125.1(4) . . ?
C01R C01B Fe03 128.6(3) . . ?
O00K C01C C00X 106.3(3) . . ?
O00K C01C H4 110.5 . . ?
O00K C01C HD 110.5 . . ?
C00X C01C H4 110.5 . . ?
C00X C01C HD 110.5 . . ?
H4 C01C HD 108.7 . . ?
C00T C01D H5 109.5 . . ?
C00T C01D HE 109.5 . . ?
C00T C01D HF 109.5 . . ?
H5 C01D HE 109.5 . . ?
H5 C01D HF 109.5 . . ?
HE C01D HF 109.5 . . ?
O00I C01E H01F 110.3 . . ?
O00I C01E H01G 110.3 . . ?
O00I C01E C01K 107.3(3) . . ?
H01F C01E H01G 108.5 . . ?
C01K C01E H01F 110.3 . . ?
C01K C01E H01G 110.3 . . ?
C00Q C01F H01H 120.1 . . ?
C01Q C01F C00Q 119.9(3) . . ?
C01Q C01F H01H 120.1 . . ?
C019 C01G H01I 119.8 . . ?
C01Q C01G C019 120.3(3) . . ?
C01Q C01G H01I 119.8 . . ?
C00O C01H H01J 119.6 . . ?
C01P C01H C00O 120.8(3) . . ?
C01P C01H H01J 119.6 . . ?
O00F C01I H6 110.1 . . ?
O00F C01I HG 110.1 . . ?
O00F C01I C01J 108.1(3) . . ?
H6 C01I HG 108.4 . . ?
C01J C01I H6 110.1 . . ?
C01J C01I HG 110.1 . . ?
O00H C01J C01I 107.4(3) . . ?
O00H C01J H7 110.2 . . ?
O00H C01J HH 110.2 . . ?
C01I C01J H7 110.2 . . ?
C01I C01J HH 110.2 . . ?
H7 C01J HH 108.5 . . ?
O00D C01K C01E 111.7(3) . . ?
O00D C01K H01K 109.3 . . ?
O00D C01K H01L 109.3 . . ?
C01E C01K H01K 109.3 . . ?
C01E C01K H01L 109.3 . . ?
H01K C01K H01L 107.9 . . ?
O00I C01L H01M 110.2 . . ?
O00I C01L H01N 110.2 . . ?
O00I C01L C01O 107.4(3) . . ?
H01M C01L H01N 108.5 . . ?
C01O C01L H01M 110.2 . . ?
C01O C01L H01N 110.2 . . ?
O00K C01M C018 105.9(3) . . ?
O00K C01M H8 110.6 . . ?
O00K C01M HI 110.6 . . ?
C018 C01M H8 110.6 . . ?
C018 C01M HI 110.6 . . ?
H8 C01M HI 108.7 . . ?
C01A C01N H01O 119.9 . . ?
C01A C01N C01P 120.2(3) . . ?
C01P C01N H01O 119.9 . . ?
O00L C01O C01L 106.5(3) . . ?
O00L C01O H01P 110.4 . . ?
O00L C01O H01Q 110.4 . . ?
C01L C01O H01P 110.4 . . ?
C01L C01O H01Q 110.4 . . ?
H01P C01O H01Q 108.6 . . ?
C01H C01P C01N 119.6(3) . . ?
C01H C01P H01R 120.2 . . ?
C01N C01P H01R 120.2 . . ?
C01F C01Q H01S 120.0 . . ?
C01G C01Q C01F 119.9(4) . . ?
C01G C01Q H01S 120.0 . . ?
C01B C01R H9 109.5 . . ?
C01B C01R HJ 109.5 . . ?
C01B C01R HK 109.5 . . ?
H9 C01R HJ 109.5 . . ?
H9 C01R HK 109.5 . . ?
HJ C01R HK 109.5 . . ?
C012 C01S H10 109.5 . . ?
C012 C01S HL 109.5 . . ?
C012 C01S HM 109.5 . . ?
H10 C01S HL 109.5 . . ?
H10 C01S HM 109.5 . . ?
HL C01S HM 109.5 . . ?
C015 C01T H11 109.5 . . ?
C015 C01T HN 109.5 . . ?
C015 C01T HO 109.5 . . ?
H11 C01T HN 109.5 . . ?
H11 C01T HO 109.5 . . ?
HN C01T HO 109.5 . . ?
O00J C01U H01T 110.2 . . ?
O00J C01U H01U 110.2 . . ?
O00J C01U C01W 107.6(3) . . ?
H01T C01U H01U 108.5 . . ?
C01W C01U H01T 110.2 . . ?
C01W C01U H01U 110.2 . . ?
O00M C01V H01V 110.2 . . ?
O00M C01V H01W 110.2 . . ?
O00M C01V C01Y 107.4(3) . . ?
H01V C01V H01W 108.5 . . ?
C01Y C01V H01V 110.2 . . ?
C01Y C01V H01W 110.2 . . ?
O00M C01W C01U 107.3(3) . . ?
O00M C01W H01X 110.3 . . ?
O00M C01W H01Y 110.3 . . ?
C01U C01W H01X 110.3 . . ?
C01U C01W H01Y 110.3 . . ?
H01X C01W H01Y 108.5 . . ?
C014 C01X H12 109.5 . . ?
C014 C01X HP 109.5 . . ?
C014 C01X HQ 109.5 . . ?
H12 C01X HP 109.5 . . ?
H12 C01X HQ 109.5 . . ?
HP C01X HQ 109.5 . . ?
O00L C01Y C01V 107.0(4) . . ?
O00L C01Y H01Z 110.3 . . ?
O00L C01Y HR 110.3 . . ?
C01V C01Y H01Z 110.3 . . ?
C01V C01Y HR 110.3 . . ?
H01Z C01Y HR 108.6 . . ?
C1 O2 C2 103.6(7) . . ?
O2 C1 H1A 109.6 . . ?
O2 C1 H1B 109.6 . . ?
H1A C1 H1B 108.1 . . ?
C4 C1 O2 110.2(7) . . ?
C4 C1 H1A 109.6 . . ?
C4 C1 H1B 109.6 . . ?
C1 C4 H4A 110.2 . . ?
C1 C4 H4B 110.2 . . ?
H4A C4 H4B 108.5 . . ?
C5 C4 C1 107.6(7) . . ?
C5 C4 H4A 110.2 . . ?
C5 C4 H4B 110.2 . . ?
C4 C5 H5A 110.1 . . ?
C4 C5 H5B 110.1 . . ?
C4 C5 C2 108.0(7) . . ?
H5A C5 H5B 108.4 . . ?
C2 C5 H5A 110.1 . . ?
C2 C5 H5B 110.1 . . ?
O2 C2 H2A 109.8 . . ?
O2 C2 H2B 109.8 . . ?
C5 C2 O2 109.3(7) . . ?
C5 C2 H2A 109.8 . . ?
C5 C2 H2B 109.8 . . ?
H2A C2 H2B 108.3 . . ?
C7 O1 C13 104.4(12) . . ?
O1 C7 H7A 111.7 . . ?
O1 C7 H7B 111.7 . . ?
O1 C7 C8 100.4(10) . . ?
H7A C7 H7B 109.5 . . ?
C8 C7 H7A 111.7 . . ?
C8 C7 H7B 111.7 . . ?
C7 C8 H8A 111.1 . . ?
C7 C8 H8B 111.1 . . ?
H8A C8 H8B 109.0 . . ?
C9 C8 C7 103.4(9) . . ?
C9 C8 H8A 111.1 . . ?
C9 C8 H8B 111.1 . . ?
C8 C9 H9A 111.2 . . ?
C8 C9 H9B 111.2 . . ?
C8 C9 C13 102.6(9) . . ?
H9A C9 H9B 109.2 . . ?
C13 C9 H9A 111.2 . . ?
C13 C9 H9B 111.2 . . ?
O1 C13 C9 104.0(9) . . ?
O1 C13 H13A 111.0 . . ?
O1 C13 H13B 111.0 . . ?
C9 C13 H13A 111.0 . . ?
C9 C13 H13B 111.0 . . ?
H13A C13 H13B 109.0 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C14 C6 H6A 109.5 . . ?
C14 C6 H6B 109.5 . . ?
C14 C6 H6C 109.5 . . ?
C15 C14 C6 120.6(9) . . ?
C19 C14 C6 123.7(9) . . ?
C19 C14 C15 115.5(9) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 C14 121.0(9) . . ?
C16 C15 H15 119.5 . . ?
C15 C16 H16 118.0 . . ?
C15 C16 C17 124.0(9) . . ?
C17 C16 H16 118.0 . . ?
C16 C17 H17 122.7 . . ?
C16 C17 C18 114.6(9) . . ?
C18 C17 H17 122.7 . . ?
C17 C18 H18 119.0 . . ?
C17 C18 C19 121.9(9) . . ?
C19 C18 H18 119.0 . . ?
C14 C19 C18 122.6(9) . . ?
C14 C19 H19 118.7 . . ?
C18 C19 H19 118.7 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C1B C1A H1AA 109.5 . . ?
C1B C1A H1AB 109.5 . . ?
C1B C1A H1AC 109.5 . . ?
C1C C1B C1A 120.9(13) . . ?
C1G C1B C1A 120.3(13) . . ?
C1G C1B C1C 118.7(13) . . ?
C1B C1C H1C 120.6 . . ?
C1D C1C C1B 118.8(13) . . ?
C1D C1C H1C 120.6 . . ?
C1C C1D H1D 118.3 . . ?
C1C C1D C1E 123.3(13) . . ?
C1E C1D H1D 118.3 . . ?
C1D C1E H1E 120.9 . . ?
C1D C1E C1F 118.1(13) . . ?
C1F C1E H1E 120.9 . . ?
C1E C1F H1F 120.4 . . ?
C1G C1F C1E 119.1(13) . . ?
C1G C1F H1F 120.4 . . ?
C1B C1G H1G 119.1 . . ?
C1F C1G C1B 121.8(13) . . ?
C1F C1G H1G 119.1 . . ?
H1HA C1H H1HB 109.5 . . ?
H1HA C1H H1HC 109.5 . . ?
H1HB C1H H1HC 109.5 . . ?
C1I C1H H1HA 109.5 . . ?
C1I C1H H1HB 109.5 . . ?
C1I C1H H1HC 109.5 . . ?
C1J C1I C1H 118.3(13) . . ?
C1J C1I C1N 120.2(13) . . ?
C1N C1I C1H 121.5(14) . . ?
C1I C1J H1J 119.4 . . ?
C1I C1J C1K 121.1(13) . . ?
C1K C1J H1J 119.4 . . ?
C1J C1K H1K 120.8 . . ?
C1J C1K C1L 118.3(13) . . ?
C1L C1K H1K 120.8 . . ?
C1K C1L H1L 119.5 . . ?
C1M C1L C1K 121.1(13) . . ?
C1M C1L H1L 119.5 . . ?
C1L C1M H1M 120.1 . . ?
C1N C1M C1L 119.9(13) . . ?
C1N C1M H1M 120.1 . . ?
C1I C1N H1N 120.6 . . ?
C1M C1N C1I 118.9(13) . . ?
C1M C1N H1N 120.6 . . ?
C12 O3 C3 110.0(13) . . ?
O3 C3 H3A 110.8 . . ?
O3 C3 H3B 110.8 . . ?
H3A C3 H3B 108.9 . . ?
C10 C3 O3 104.8(12) . . ?
C10 C3 H3A 110.8 . . ?
C10 C3 H3B 110.8 . . ?
C3 C10 H10A 110.0 . . ?
C3 C10 H10B 110.0 . . ?
C3 C10 C11 108.3(11) . . ?
H10A C10 H10B 108.4 . . ?
C11 C10 H10A 110.0 . . ?
C11 C10 H10B 110.0 . . ?
C10 C11 H11A 110.6 . . ?
C10 C11 H11B 110.6 . . ?
H11A C11 H11B 108.7 . . ?
C12 C11 C10 105.7(11) . . ?
C12 C11 H11A 110.6 . . ?
C12 C11 H11B 110.6 . . ?
O3 C12 C11 106.0(13) . . ?
O3 C12 H12A 110.5 . . ?
O3 C12 H12B 110.5 . . ?
C11 C12 H12A 110.5 . . ?
C11 C12 H12B 110.5 . . ?
H12A C12 H12B 108.7 . . ?
C1O O4 C1R 111.7(18) . . ?
O4 C1O H1OA 111.1 . . ?
O4 C1O H1OB 111.1 . . ?
O4 C1O C1P 103.3(17) . . ?
H1OA C1O H1OB 109.1 . . ?
C1P C1O H1OA 111.1 . . ?
C1P C1O H1OB 111.1 . . ?
C1O C1P H1PA 111.3 . . ?
C1O C1P H1PB 111.3 . . ?
C1O C1P C1Q 102.5(16) . . ?
H1PA C1P H1PB 109.2 . . ?
C1Q C1P H1PA 111.3 . . ?
C1Q C1P H1PB 111.3 . . ?
C1P C1Q H1QA 111.5 . . ?
C1P C1Q H1QB 111.5 . . ?
H1QA C1Q H1QB 109.4 . . ?
C1R C1Q C1P 101.2(16) . . ?
C1R C1Q H1QA 111.5 . . ?
C1R C1Q H1QB 111.5 . . ?
O4 C1R C1Q 104.4(17) . . ?
O4 C1R H1RA 110.9 . . ?
O4 C1R H1RB 110.9 . . ?
C1Q C1R H1RA 110.9 . . ?
C1Q C1R H1RB 110.9 . . ?
H1RA C1R H1RB 108.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe03 C00T C014 C012 -60.9(2) . . . . ?
Fe03 C00T C014 C01X 122.3(3) . . . . ?
Fe03 C00T C015 C01B 59.2(2) . . . . ?
Fe03 C00T C015 C01T -122.9(3) . . . . ?
Fe03 C012 C014 C00T 61.1(2) . . . . ?
Fe03 C012 C014 C01X -122.2(3) . . . . ?
Fe03 C012 C01B C015 -59.8(2) . . . . ?
Fe03 C012 C01B C01R 123.2(4) . . . . ?
Fe03 C015 C01B C012 58.9(2) . . . . ?
Fe03 C015 C01B C01R -124.0(3) . . . . ?
P006 C00N C00P C00R 179.1(2) . . . . ?
P006 C00N C00S C00Y -179.1(2) . . . . ?
P006 C00O C00W C01A 170.2(3) . . . . ?
P006 C00O C01H C01P -171.3(3) . . . . ?
P006 C00Q C00V C019 -179.6(2) . . . . ?
P006 C00Q C01F C01Q 178.8(3) . . . . ?
Na0A O00D C010 C013 -43.3(3) . . . . ?
Na0A O00D C01K C01E -28.8(3) . . . . ?
Na0A O00I C01E C01K -56.4(3) . . . . ?
Na0A O00I C01L C01O 33.8(4) . . . . ?
Na0A O00J C013 C010 -53.9(3) . . . . ?
Na0A O00J C01U C01W 60.2(4) . . . . ?
Na0A O00L C01O C01L 60.8(3) . . . . ?
Na0A O00L C01Y C01V -63.1(4) . . . . ?
Na0A O00M C01V C01Y -27.2(5) . . . . ?
Na0A O00M C01W C01U 33.8(4) . . . . ?
Na0B O00C C011 C00U -36.3(3) . . . . ?
Na0B O00C C016 C017 -49.5(3) . . . . ?
Na0B O00F C00X C01C -12.1(4) . . . . ?
Na0B O00F C01I C01J 29.4(4) . . . . ?
Na0B O00G C017 C016 -39.2(3) . . . . ?
Na0B O00G C018 C01M 33.6(3) . . . . ?
Na0B O00H C00U C011 -58.0(3) . . . . ?
Na0B O00H C01J C01I 63.0(3) . . . . ?
Na0B O00K C01C C00X -72.8(3) . . . . ?
Na0B O00K C01M C018 62.9(3) . . . . ?
O00C C016 C017 O00G 58.3(3) . . . . ?
O00D C010 C013 O00J 65.8(3) . . . . ?
O00E P006 C00N C00P -152.9(2) . . . . ?
O00E P006 C00N C00S 25.7(3) . . . . ?
O00E P006 C00O C00W -81.3(3) . . . . ?
O00E P006 C00O C01H 90.8(3) . . . . ?
O00E P006 C00Q C00V -156.3(3) . . . . ?
O00E P006 C00Q C01F 25.9(3) . . . . ?
O00F C00X C01C O00K 57.5(4) . . . . ?
O00F C01I C01J O00H -62.4(4) . . . . ?
O00G C018 C01M O00K -63.4(4) . . . . ?
O00H C00U C011 O00C 64.6(3) . . . . ?
O00I C01E C01K O00D 58.2(4) . . . . ?
O00I C01L C01O O00L -65.0(4) . . . . ?
O00J C01U C01W O00M -63.8(5) . . . . ?
O00M C01V C01Y O00L 60.6(5) . . . . ?
C00N P006 C00O C00W 39.7(3) . . . . ?
C00N P006 C00O C01H -148.1(3) . . . . ?
C00N P006 C00Q C00V 82.7(3) . . . . ?
C00N P006 C00Q C01F -95.1(3) . . . . ?
C00N C00P C00R C00Z -0.2(5) . . . . ?
C00N C00S C00Y C00Z 0.0(4) . . . . ?
C00O P006 C00N C00P 85.6(3) . . . . ?
C00O P006 C00N C00S -95.9(2) . . . . ?
C00O P006 C00Q C00V -33.2(3) . . . . ?
C00O P006 C00Q C01F 148.9(3) . . . . ?
C00O C00W C01A C01N 2.2(5) . . . . ?
C00O C01H C01P C01N 0.3(6) . . . . ?
C00P C00N C00S C00Y -0.4(4) . . . . ?
C00P C00R C00Z C00Y -0.3(5) . . . . ?
C00Q P006 C00N C00P -30.9(3) . . . . ?
C00Q P006 C00N C00S 147.7(2) . . . . ?
C00Q P006 C00O C00W 155.3(2) . . . . ?
C00Q P006 C00O C01H -32.6(3) . . . . ?
C00Q C00V C019 C01G 1.7(5) . . . . ?
C00Q C01F C01Q C01G 0.3(6) . . . . ?
C00S C00N C00P C00R 0.5(4) . . . . ?
C00S C00Y C00Z C00R 0.4(4) . . . . ?
C00T C015 C01B Fe03 -58.7(2) . . . . ?
C00T C015 C01B C012 0.3(3) . . . . ?
C00T C015 C01B C01R 177.4(3) . . . . ?
C00U O00H C01J C01I 177.6(3) . . . . ?
C00V C00Q C01F C01Q 0.9(5) . . . . ?
C00V C019 C01G C01Q -0.5(6) . . . . ?
C00W C00O C01H C01P 0.9(6) . . . . ?
C00W C01A C01N C01P -1.0(6) . . . . ?
C00X O00F C01I C01J 165.9(3) . . . . ?
C010 O00D C01K C01E 97.6(3) . . . . ?
C011 O00C C016 C017 87.1(3) . . . . ?
C013 O00J C01U C01W 179.7(3) . . . . ?
C014 C00T C015 Fe03 -59.3(2) . . . . ?
C014 C00T C015 C01B -0.1(3) . . . . ?
C014 C00T C015 C01T 177.8(3) . . . . ?
C014 C012 C01B Fe03 59.4(2) . . . . ?
C014 C012 C01B C015 -0.4(4) . . . . ?
C014 C012 C01B C01R -177.4(3) . . . . ?
C015 C00T C014 Fe03 60.8(2) . . . . ?
C015 C00T C014 C012 -0.2(3) . . . . ?
C015 C00T C014 C01X -176.9(3) . . . . ?
C016 O00C C011 C00U -171.6(3) . . . . ?
C017 O00G C018 C01M 170.1(3) . . . . ?
C018 O00G C017 C016 -176.8(3) . . . . ?
C019 C01G C01Q C01F -0.4(6) . . . . ?
C01A C01N C01P C01H -0.3(6) . . . . ?
C01B C012 C014 Fe03 -60.8(2) . . . . ?
C01B C012 C014 C00T 0.3(3) . . . . ?
C01B C012 C014 C01X 177.1(3) . . . . ?
C01C O00K C01M C018 176.1(3) . . . . ?
C01D C00T C014 Fe03 -120.2(3) . . . . ?
C01D C00T C014 C012 178.9(3) . . . . ?
C01D C00T C014 C01X 2.2(5) . . . . ?
C01D C00T C015 Fe03 121.6(3) . . . . ?
C01D C00T C015 C01B -179.2(3) . . . . ?
C01D C00T C015 C01T -1.3(5) . . . . ?
C01E O00I C01L C01O 158.9(3) . . . . ?
C01F C00Q C00V C019 -1.8(5) . . . . ?
C01H C00O C00W C01A -2.1(5) . . . . ?
C01I O00F C00X C01C -149.2(3) . . . . ?
C01J O00H C00U C011 -173.6(3) . . . . ?
C01K O00D C010 C013 -169.4(3) . . . . ?
C01L O00I C01E C01K 175.2(3) . . . . ?
C01M O00K C01C C00X 169.7(3) . . . . ?
C01O O00L C01Y C01V -177.7(3) . . . . ?
C01S C012 C014 Fe03 122.0(3) . . . . ?
C01S C012 C014 C00T -176.9(3) . . . . ?
C01S C012 C014 C01X -0.2(5) . . . . ?
C01S C012 C01B Fe03 -123.4(3) . . . . ?
C01S C012 C01B C015 176.9(3) . . . . ?
C01S C012 C01B C01R -0.2(5) . . . . ?
C01T C015 C01B Fe03 123.4(3) . . . . ?
C01T C015 C01B C012 -177.6(3) . . . . ?
C01T C015 C01B C01R -0.5(5) . . . . ?
C01U O00J C013 C010 -172.1(3) . . . . ?
C01V O00M C01W C01U 169.0(4) . . . . ?
C01W O00M C01V C01Y -161.0(4) . . . . ?
C01Y O00L C01O C01L 176.5(3) . . . . ?
O2 C1 C4 C5 -3.7(15) . . . . ?
C1 O2 C2 C5 -11.7(14) . . . . ?
C1 C4 C5 C2 -3.8(15) . . . . ?
C4 C5 C2 O2 9.8(15) . . . . ?
C2 O2 C1 C4 9.3(14) . . . . ?
O1 C7 C8 C9 -38.8(18) . . . . ?
C7 O1 C13 C9 -42.8(18) . . . . ?
C7 C8 C9 C13 13(2) . . . . ?
C8 C9 C13 O1 16(2) . . . . ?
C13 O1 C7 C8 51.1(16) . . . . ?
C6 C14 C15 C16 177.3(9) . . . . ?
C6 C14 C19 C18 -176.6(11) . . . . ?
C14 C15 C16 C17 1.3(17) . . . . ?
C15 C14 C19 C18 7.7(17) . . . . ?
C15 C16 C17 C18 3.6(18) . . . . ?
C16 C17 C18 C19 -2.8(19) . . . . ?
C17 C18 C19 C14 -3(2) . . . . ?
C19 C14 C15 C16 -6.9(14) . . . . ?
C1A C1B C1C C1D 179.5(16) . . . . ?
C1A C1B C1G C1F 180(2) . . . . ?
C1B C1C C1D C1E -1(3) . . . . ?
C1C C1B C1G C1F -1(3) . . . . ?
C1C C1D C1E C1F 2(4) . . . . ?
C1D C1E C1F C1G -3(4) . . . . ?
C1E C1F C1G C1B 2(4) . . . . ?
C1G C1B C1C C1D 0(2) . . . . ?
C1H C1I C1J C1K -179.4(19) . . . . ?
C1H C1I C1N C1M 175.0(17) . . . . ?
C1I C1J C1K C1L 2(3) . . . . ?
C1J C1I C1N C1M -9(3) . . . . ?
C1J C1K C1L C1M -3(4) . . . . ?
C1K C1L C1M C1N -2(4) . . . . ?
C1L C1M C1N C1I 7(4) . . . . ?
C1N C1I C1J C1K 4(3) . . . . ?
O3 C3 C10 C11 14(3) . . . . ?
C3 O3 C12 C11 -14(2) . . . . ?
C3 C10 C11 C12 -23(3) . . . . ?
C10 C11 C12 O3 22(2) . . . . ?
C12 O3 C3 C10 0(2) . . . . ?
O4 C1O C1P C1Q 35(4) . . . . ?
C1O O4 C1R C1Q -10(5) . . . . ?
C1O C1P C1Q C1R -41(4) . . . . ?
C1P C1Q C1R O4 32(5) . . . . ?
C1R O4 C1O C1P -16(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.350
_oxdiff_exptl_absorpt_empirical_full_min 0.716
####################################################################### 
# 
# 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_abs_det_gaus_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2479900'
loop_
_audit_author_name
_audit_author_address
'Manfred Scheer'
;University of Regensburg
Germany
;
_audit_update_record             
;
2025-08-12 deposited with the CCDC.	2025-11-12 downloaded from the CCDC.
;
_audit_creation_date             2025-08-11
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_chemical_formula_moiety         'C54 H105 Fe3 K6 O12 P15 S3 Se3'
_chemical_formula_sum            'C54 H105 Fe3 K6 O12 P15 S3 Se3'
_chemical_formula_weight         2146.237
_chemical_oxdiff_formula         'C144 H280 O32 P40 S8 K16 Fe8 Se8 '
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.01470 0.00730 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Fe -0.42910 2.71690 11.76950 7.35730 3.52220 2.30450 4.76110 0.30720 15.35350
76.88050 1.03690 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
K 0.38290 0.88880 8.21860 7.43980 1.05190 0.86590 12.79490 0.77480 213.18700
41.68410 1.42280 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
O 0.04150 0.02600 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
P 0.26530 0.35780 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11490 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
S 0.30360 0.46070 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.86690 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Se -0.99540 0.94920 17.00060 5.81960 3.97310 4.35430 2.40980 0.27260 15.23720
43.81630 2.84090 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   15.0304(2)
_cell_length_b                   18.4800(2)
_cell_length_c                   18.5844(2)
_cell_angle_alpha                77.341(1)
_cell_angle_beta                 71.283(1)
_cell_angle_gamma                74.890(1)
_cell_volume                     4667.9(1)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    29472
_cell_measurement_temperature    123
_cell_measurement_theta_max      72.3250
_cell_measurement_theta_min      3.2230
_exptl_absorpt_coefficient_mu    8.124
_exptl_absorpt_correction_T_max  0.796
_exptl_absorpt_correction_T_min  0.081
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_description       block
_exptl_crystal_F_000             2193.768
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
8 10 0 0.1679
-9 3 -6 0.0583
-7 -11 1 0.1664
3 10 11 0.0332
4 -7 8 0.0975
-3 -10 -11 0.0632
-10 -1 -9 0.0567
-10 2 -5 0.0645
7 1 -6 0.1563
8 11 7 0.1076
10 -1 6 0.0967
8 -4 -2 0.1165
9 2 10 0.0615

_exptl_crystal_size_max          0.405
_exptl_crystal_size_mid          0.165
_exptl_crystal_size_min          0.098
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
8.1367 9.8513 0.0941 -0.0737 0.9346 0.3479
-9.0660 3.2938 -5.7729 0.0487 -0.5918 0.8046
-6.6730 -10.8461 1.0218 0.0669 -0.8537 -0.5165
2.5868 9.8005 10.7484 0.9071 0.3770 0.1873
4.4971 -7.0406 8.3365 0.2239 0.0909 -0.9704
-2.5426 -9.8767 -10.6696 -0.9053 -0.3763 -0.1972
-10.0000 -1.0000 -9.0000 -0.2520 -0.7552 0.6612
-10.0000 2.0000 -5.0000 0.1084 -0.7113 0.7252
7.0000 1.0000 -6.0000 -0.6864 0.6567 0.0001
8.0000 11.0000 7.0000 0.4503 0.8880 0.1848
10.0000 -1.0000 6.0000 -0.0118 0.7291 -0.6919
8.0000 -4.0000 -2.0000 -0.5732 0.5611 -0.5307
9.0000 2.0000 10.0000 0.3897 0.6916 -0.5871

_diffrn_reflns_av_R_equivalents  0.0226
_diffrn_reflns_av_unetI/netI     0.0285
_diffrn_reflns_Laue_measured_fraction_full 0.9990
_diffrn_reflns_Laue_measured_fraction_max 0.9549
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            44596
_diffrn_reflns_point_group_measured_fraction_full 0.9990
_diffrn_reflns_point_group_measured_fraction_max 0.9549
_diffrn_reflns_theta_full        56.6504
_diffrn_reflns_theta_max         72.26
_diffrn_reflns_theta_min         2.97
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 4.1818
_diffrn_detector_type            TitanS2
_diffrn_measured_fraction_theta_full 0.9990
_diffrn_measured_fraction_theta_max 0.9549
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     21.00 114.00   0.50   10.00    --   44.58  57.00-150.00  186
  2  ω    -25.00  69.00   0.50   10.00    --   44.58 -57.00  60.00  188
  3  ω    -25.00  68.00   0.50   10.00    --   44.58 -57.00 -60.00  186
  4  ω    103.00 148.00   0.50   40.00    --  100.06  77.00  60.00   90
  5  ω     23.00 106.00   0.50   40.00    --  100.06 -95.00 -90.00  166
  6  ω     97.00 172.00   0.50   40.00    --  100.06 125.00-120.00  150
  7  ω     36.00  65.00   0.50   40.00    --  100.06-125.00  90.00   58
  8  ω    103.00 172.00   0.50   40.00    --  100.06  77.00 -60.00  138
  9  ω     31.00  62.00   0.50   40.00    --  100.06 -45.00 -90.00   62
 10  ω     78.00 173.00   0.50   40.00    --  100.06  30.00  30.00  190
 11  ω     86.00 112.00   0.50   40.00    --  100.06-125.00  90.00   52
 12  ω     31.00  72.00   0.50   40.00    --  100.06 -45.00  30.00   82
 13  ω     27.00  55.00   0.50   40.00    --  100.06 -30.00-120.00   56
 14  ω     28.00 112.00   0.50   40.00    --  100.06-125.00-120.00  168
 15  ω     29.00 123.00   0.50   40.00    --  100.06 -77.00 -30.00  188
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'GV1000, TitanS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0410737000
_diffrn_orient_matrix_UB_12      0.0257698000
_diffrn_orient_matrix_UB_13      0.0707794000
_diffrn_orient_matrix_UB_21      0.0815210000
_diffrn_orient_matrix_UB_22      0.0276338000
_diffrn_orient_matrix_UB_23      -0.0097383000
_diffrn_orient_matrix_UB_31      -0.0406914000
_diffrn_orient_matrix_UB_32      0.0692702000
_diffrn_orient_matrix_UB_33      -0.0359466000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\b'
_diffrn_radiation_wavelength     1.39222
_diffrn_source                   'gradient vaccum rotating-anode X-ray tube'
_diffrn_source_type              'GV1000 (Cu) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              20
_reflns_limit_h_min              -19
_reflns_limit_k_max              25
_reflns_limit_k_min              -24
_reflns_limit_l_max              25
_reflns_limit_l_min              0
_reflns_number_gt                23125
_reflns_number_total             23941
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-alpha (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.8563
_refine_diff_density_min         -0.8918
_refine_diff_density_rms         0.0798
_refine_ls_d_res_high            0.7309
_refine_ls_d_res_low             13.4263
_refine_ls_goodness_of_fit_ref   1.0313
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    151
_refine_ls_number_parameters     911
_refine_ls_number_reflns         23941
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0290
_refine_ls_R_factor_gt           0.0280
_refine_ls_restrained_S_all      1.0313
_refine_ls_shift/su_max          -0.0008
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0430P)²+1.2205P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0743
_refine_ls_wR_factor_ref         0.0750
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(Se6) = Uanis(S6)
Uanis(S5) = Uanis(Se5)
Uanis(Se3) = Uanis(S3)
Uanis(S4) = Uanis(Se4)
Uanis(Se2) = Uanis(S2)
Uanis(S1) = Uanis(Se1)
3. Others
 Sof(Se5)=Sof(Se4)=Sof(Se1)=Sof(S6)=Sof(S3)=Sof(S2)=1-FVAR(1)
 Sof(Se2)=Sof(Se3)=Sof(Se6)=Sof(S5)=Sof(S1)=Sof(S4)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C48(H48a,H48b), C49(H49a,H49b), C01O(H01d,H01e), C01Q(H01i,H01j), C36(H36a,
 H36b), C32(H32a,H32b), C41(H41a,H41b), C33(H33a,H33b), C37(H37a,H37b),
 C40(H40a,H40b), C44(H44a,H44b), C45(H45a,H45b)
4.b Idealised Me refined as rotating group:
 C47(H47a,H47b,H47c), C19(H19a,H19b,H19c), C01M(H01a,H01b,H01c), C39(H39a,H39b,
 H39c), C01P(H01f,H01g,H01h), C18(H18a,H18b,H18c), C31(H31a,H31b,H31c),
 C17(H17a,H17b,H17c), C9(H9a,H9b,H9c), C8(H8a,H8b,H8c), C20(H20a,H20b,H20c),
 C35(H35a,H35b,H35c), C38(H38a,H38b,H38c), C10(H10a,H10b,H10c), C50(H50a,H50b,
 H50c), C7(H7a,H7b,H7c), C11(H11a,H11b,H11c), C43(H43a,H43b,H43c), C42(H42a,
 H42b,H42c), C27(H27a,H27b,H27c), C6(H6a,H6b,H6c), C34(H34a,H34b,H34c),
 C46(H46a,H46b,H46c), C28(H28a,H28b,H28c), C26(H26a,H26b,H26c), C29(H29a,H29b,
 H29c), C30(H30a,H30b,H30c)
;
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_refinement_flags_posn
_atom_site_refinement_flags_occupancy
_atom_site_disorder_group
Se2 Se 0.56235(12) 0.60604(11) 0.43044(11) 0.01888(15) Uani 0.7311(8) . P 1
Se3 Se 0.73757(18) 0.76116(14) 0.25675(11) 0.02166(17) Uani 0.7311(8) . P 1
Se6 Se 0.9128(3) 0.9254(2) 0.0898(2) 0.02389(12) Uani 0.7311(8) . P 1
Fe04 Fe 0.946568(15) 0.778922(12) -0.117940(13) 0.01912(5) Uani 1.000000 . . .
Fe05 Fe 0.535662(16) 0.520267(12) 0.199798(13) 0.01932(5) Uani 1.000000 . . .
Fe06 Fe 0.817351(17) 0.853571(13) 0.459447(13) 0.02088(5) Uani 1.000000 . . .
S5 S 0.7563(2) 0.9684(3) -0.0215(3) 0.0182(3) Uani 0.7311(8) . P 1
S4 S 0.5951(4) 0.9115(4) 0.3535(4) 0.0250(4) Uani 0.7311(8) . P 1
S1 S 0.7324(5) 0.4643(5) 0.3354(5) 0.0250(3) Uani 0.7311(8) . P 1
K4 K 0.64604(2) 0.443093(19) 0.519396(18) 0.02423(6) Uani 1.000000 . . .
K1 K 0.14874(2) -0.095366(18) 0.98861(2) 0.02625(6) Uani 1.000000 . . .
K2 K 0.32801(2) 0.058932(19) 0.832427(19) 0.02632(6) Uani 1.000000 . . .
K5 K 0.80335(2) 0.601910(18) 0.36749(2) 0.02547(6) Uani 1.000000 . . .
K3 K 0.50364(2) 0.224617(19) 0.66387(2) 0.02766(7) Uani 1.000000 . . .
K6 K 0.96582(3) 0.758842(19) 0.17721(2) 0.02756(7) Uani 1.000000 . . .
P8 P 0.60608(3) 0.53926(2) 0.33684(2) 0.01860(7) Uani 1.000000 . . .
P13 P 0.72113(3) 0.77606(2) 0.45788(2) 0.02158(7) Uani 1.000000 . . .
P1 P 0.98191(3) 0.89188(2) -0.11378(2) 0.02147(7) Uani 1.000000 . . .
P12 P 0.71806(3) 0.83186(2) 0.34231(2) 0.01956(7) Uani 1.000000 . . .
P2 P 0.87529(3) 0.89660(2) -0.00208(2) 0.01964(7) Uani 1.000000 . . .
P9 P 0.51154(3) 0.47149(2) 0.32821(2) 0.02039(7) Uani 1.000000 . . .
P7 P 0.61646(3) 0.60053(2) 0.22060(2) 0.02198(7) Uani 1.000000 . . .
P3 P 0.85494(3) 0.78189(2) 0.00768(2) 0.02348(7) Uani 1.000000 . . .
P11 P 0.82962(3) 0.89299(2) 0.33050(2) 0.02331(7) Uani 1.000000 . . .
P14 P 0.86989(3) 0.72600(2) 0.44513(2) 0.02349(7) Uani 1.000000 . . .
P6 P 0.46905(3) 0.64504(2) 0.22379(2) 0.02354(7) Uani 1.000000 . . .
P10 P 0.39755(3) 0.55576(2) 0.29530(2) 0.02253(7) Uani 1.000000 . . .
P5 P 1.08419(3) 0.79034(2) -0.09415(2) 0.02461(8) Uani 1.000000 . . .
P15 P 0.94384(3) 0.80663(2) 0.35924(2) 0.02540(8) Uani 1.000000 . . .
P4 P 0.99818(3) 0.71590(2) -0.01028(2) 0.02697(8) Uani 1.000000 . . .
O12 O 0.13937(9) -0.16004(7) 1.14966(7) 0.0285(2) Uani 1.000000 . . .
O11 O 0.27642(10) -0.22312(7) 1.01883(7) 0.0334(3) Uani 1.000000 . . .
O2 O 0.94307(9) 0.60305(7) 0.20471(8) 0.0304(2) Uani 1.000000 . . .
O6 O 0.61050(9) 0.21473(7) 0.50103(7) 0.0304(2) Uani 1.000000 . . .
O8 O 0.47160(9) 0.14361(7) 0.82735(7) 0.0302(2) Uani 1.000000 . . .
O4 O 0.77021(9) 0.53636(7) 0.52756(8) 0.0318(3) Uani 1.000000 . . .
O7 O 0.64501(9) 0.10894(7) 0.70484(7) 0.0323(3) Uani 1.000000 . . .
O1 O 1.10191(9) 0.64430(7) 0.22047(8) 0.0312(2) Uani 1.000000 . . .
O5 O 0.71202(10) 0.28439(8) 0.56292(8) 0.0360(3) Uani 1.000000 . . .
O9 O 0.46113(11) -0.06792(8) 0.86964(8) 0.0380(3) Uani 1.000000 . . .
O3 O 0.93765(10) 0.46682(8) 0.41828(9) 0.0378(3) Uani 1.000000 . . .
O10 O 0.30730(10) -0.09414(8) 0.82745(8) 0.0347(3) Uani 1.000000 . . .
C14 C 0.51259(12) 0.43072(9) 0.16189(10) 0.0265(3) Uani 1.000000 . . .
C2 C 0.99819(11) 0.76837(10) -0.23454(9) 0.0254(3) Uani 1.000000 . . .
C3 C 0.98590(11) 0.69695(9) -0.18824(10) 0.0259(3) Uani 1.000000 . . .
C1 C 0.90706(12) 0.81931(10) -0.22060(10) 0.0279(3) Uani 1.000000 . . .
C13 C 0.61274(12) 0.42023(9) 0.15642(10) 0.0277(3) Uani 1.000000 . . .
C4 C 0.88675(12) 0.70381(10) -0.14608(10) 0.0297(3) Uani 1.000000 . . .
C16 C 0.56997(13) 0.53312(10) 0.08005(9) 0.0281(3) Uani 1.000000 . . .
C12 C 0.64768(12) 0.48297(10) 0.10520(10) 0.0294(3) Uani 1.000000 . . .
C48 C 0.23986(12) -0.18368(10) 1.14045(10) 0.0287(3) Uani 1.000000 . . .
H48a H 0.25211(12) -0.19894(10) 1.19146(10) 0.0344(4) Uiso 1.000000 R . .
H48b H 0.27219(12) -0.14116(10) 1.11270(10) 0.0344(4) Uiso 1.000000 R . .
C5 C 0.83847(11) 0.77987(11) -0.16576(10) 0.0305(3) Uani 1.000000 . . .
C47 C 0.10075(14) -0.09716(10) 1.19190(10) 0.0320(3) Uani 1.000000 . . .
H47a H 0.1340(8) -0.0556(4) 1.1650(5) 0.0480(5) Uiso 1.000000 GR . .
H47b H 0.0321(3) -0.0800(6) 1.1961(8) 0.0480(5) Uiso 1.000000 GR . .
H47c H 0.1098(11) -0.1129(3) 1.2434(3) 0.0480(5) Uiso 1.000000 GR . .
C49 C 0.27941(13) -0.24936(10) 1.09597(10) 0.0305(3) Uani 1.000000 . . .
H49a H 0.34642(13) -0.27183(10) 1.09723(10) 0.0366(4) Uiso 1.000000 R . .
H49b H 0.24075(13) -0.28889(10) 1.11933(10) 0.0366(4) Uiso 1.000000 R . .
C15 C 0.48621(12) 0.50110(9) 0.11516(9) 0.0263(3) Uani 1.000000 . . .
C24 C 0.88097(13) 0.87358(10) 0.53430(10) 0.0304(3) Uani 1.000000 . . .
C19 C 0.44935(15) 0.37613(10) 0.20621(12) 0.0354(4) Uani 1.000000 . . .
H19a H 0.4568(10) 0.3375(6) 0.1749(4) 0.0531(6) Uiso 1.000000 GR . .
H19b H 0.4674(8) 0.3517(7) 0.2533(5) 0.0531(6) Uiso 1.000000 GR . .
H19c H 0.38230(19) 0.40339(19) 0.2195(9) 0.0531(6) Uiso 1.000000 GR . .
C01M C 0.88233(13) 0.59098(10) 0.16459(11) 0.0309(3) Uani 1.000000 . . .
H01a H 0.8685(10) 0.5401(4) 0.1829(7) 0.0464(5) Uiso 1.000000 GR . .
H01b H 0.8221(5) 0.6288(6) 0.1740(8) 0.0464(5) Uiso 1.000000 GR . .
H01c H 0.9149(5) 0.5958(9) 0.10938(14) 0.0464(5) Uiso 1.000000 GR . .
C39 C 0.41065(13) 0.18705(11) 0.88600(10) 0.0328(3) Uani 1.000000 . . .
H39a H 0.3986(10) 0.1538(2) 0.93551(19) 0.0492(5) Uiso 1.000000 GR . .
H39b H 0.4418(5) 0.2264(6) 0.8887(7) 0.0492(5) Uiso 1.000000 GR . .
H39c H 0.3496(5) 0.2108(8) 0.8741(5) 0.0492(5) Uiso 1.000000 GR . .
C01O C 1.03758(13) 0.55885(10) 0.18276(12) 0.0327(3) Uani 1.000000 . . .
H01d H 1.06986(13) 0.57619(10) 0.12851(12) 0.0392(4) Uiso 1.000000 R . .
H01e H 1.03516(13) 0.50487(10) 0.18794(12) 0.0392(4) Uiso 1.000000 R . .
C01P C 1.14289(13) 0.65920(11) 0.27337(11) 0.0338(4) Uani 1.000000 . . .
H01f H 1.1029(7) 0.6472(9) 0.32587(12) 0.0507(5) Uiso 1.000000 GR . .
H01g H 1.2076(5) 0.6278(7) 0.2676(7) 0.0507(5) Uiso 1.000000 GR . .
H01h H 1.1464(11) 0.7129(2) 0.2632(6) 0.0507(5) Uiso 1.000000 GR . .
C01Q C 1.09208(14) 0.56791(10) 0.23430(12) 0.0349(4) Uani 1.000000 . . .
H01i H 1.05707(14) 0.55427(10) 0.28876(12) 0.0419(4) Uiso 1.000000 R . .
H01j H 1.15623(14) 0.53389(10) 0.22365(12) 0.0419(4) Uiso 1.000000 R . .
C18 C 0.38930(14) 0.53464(11) 0.10239(11) 0.0336(4) Uani 1.000000 . . .
H18a H 0.3925(3) 0.5329(9) 0.0493(3) 0.0504(5) Uiso 1.000000 GR . .
H18b H 0.3425(3) 0.5055(6) 0.1377(7) 0.0504(5) Uiso 1.000000 GR . .
H18c H 0.3696(6) 0.5874(3) 0.1119(10) 0.0504(5) Uiso 1.000000 GR . .
C31 C 0.71985(15) 0.59202(11) 0.57742(11) 0.0370(4) Uani 1.000000 . . .
H31a H 0.7046(12) 0.56698(16) 0.63085(14) 0.0555(6) Uiso 1.000000 GR . .
H31b H 0.7602(5) 0.6282(6) 0.5710(8) 0.0555(6) Uiso 1.000000 GR . .
H31c H 0.6603(7) 0.6190(7) 0.5645(7) 0.0555(6) Uiso 1.000000 GR . .
C17 C 0.57552(17) 0.60591(12) 0.02545(11) 0.0395(4) Uani 1.000000 . . .
H17a H 0.6231(10) 0.6295(6) 0.0322(8) 0.0593(6) Uiso 1.000000 GR . .
H17b H 0.5946(14) 0.59541(18) -0.02745(12) 0.0593(6) Uiso 1.000000 GR . .
H17c H 0.5126(4) 0.6404(4) 0.0360(7) 0.0593(6) Uiso 1.000000 GR . .
C36 C 0.67744(14) 0.25932(11) 0.45500(10) 0.0335(4) Uani 1.000000 . . .
H36a H 0.64464(14) 0.31316(11) 0.44746(10) 0.0403(4) Uiso 1.000000 R . .
H36b H 0.70717(14) 0.24248(11) 0.40398(10) 0.0403(4) Uiso 1.000000 R . .
C23 C 0.79136(14) 0.85235(11) 0.57688(10) 0.0326(3) Uani 1.000000 . . .
C21 C 0.75927(18) 0.96037(11) 0.49332(13) 0.0435(5) Uani 1.000000 . . .
C22 C 0.71727(15) 0.90599(13) 0.55078(12) 0.0413(4) Uani 1.000000 . . .
C9 C 1.09073(13) 0.78574(13) -0.28881(10) 0.0368(4) Uani 1.000000 . . .
H9a H 1.14439(16) 0.7553(8) -0.2693(5) 0.0552(6) Uiso 1.000000 GR . .
H9b H 1.0983(6) 0.7736(10) -0.3395(3) 0.0552(6) Uiso 1.000000 GR . .
H9c H 1.0901(5) 0.8397(2) -0.2932(8) 0.0552(6) Uiso 1.000000 GR . .
C32 C 0.85743(15) 0.49736(14) 0.54450(12) 0.0432(5) Uani 1.000000 . . .
H32a H 0.90046(15) 0.53317(14) 0.53400(12) 0.0519(6) Uiso 1.000000 R . .
H32b H 0.84425(15) 0.47555(14) 0.59958(12) 0.0519(6) Uiso 1.000000 R . .
C8 C 1.06290(14) 0.62708(11) -0.18571(12) 0.0370(4) Uani 1.000000 . . .
H8a H 1.0695(9) 0.5990(6) -0.2268(7) 0.0555(6) Uiso 1.000000 GR . .
H8b H 1.1239(3) 0.64140(11) -0.1929(11) 0.0555(6) Uiso 1.000000 GR . .
H8c H 1.0457(7) 0.5951(5) -0.1359(4) 0.0555(6) Uiso 1.000000 GR . .
C20 C 0.67202(14) 0.35491(11) 0.19603(12) 0.0362(4) Uani 1.000000 . . .
H20a H 0.6302(2) 0.3224(6) 0.2325(8) 0.0543(6) Uiso 1.000000 GR . .
H20b H 0.7202(9) 0.3255(6) 0.15773(15) 0.0543(6) Uiso 1.000000 GR . .
H20c H 0.7043(10) 0.37434(11) 0.2237(9) 0.0543(6) Uiso 1.000000 GR . .
C35 C 0.54244(14) 0.21445(13) 0.46291(13) 0.0418(4) Uani 1.000000 . . .
H35a H 0.4970(8) 0.1831(9) 0.4960(5) 0.0627(6) Uiso 1.000000 GR . .
H35b H 0.5075(10) 0.26639(19) 0.4516(10) 0.0627(6) Uiso 1.000000 GR . .
H35c H 0.57581(19) 0.1937(10) 0.4148(6) 0.0627(6) Uiso 1.000000 GR . .
C25 C 0.86098(17) 0.94118(11) 0.48256(11) 0.0377(4) Uani 1.000000 . . .
C41 C 0.62623(15) 0.06677(12) 0.77933(11) 0.0387(4) Uani 1.000000 . . .
H41a H 0.59260(15) 0.02656(12) 0.78139(11) 0.0465(5) Uiso 1.000000 R . .
H41b H 0.68747(15) 0.04225(12) 0.79184(11) 0.0465(5) Uiso 1.000000 R . .
C38 C 0.77199(15) 0.26204(11) 0.61273(12) 0.0368(4) Uani 1.000000 . . .
H38a H 0.7824(11) 0.20695(16) 0.6280(8) 0.0552(6) Uiso 1.000000 GR . .
H38b H 0.8339(5) 0.2767(9) 0.5861(4) 0.0552(6) Uiso 1.000000 GR . .
H38c H 0.7412(6) 0.2870(8) 0.6585(5) 0.0552(6) Uiso 1.000000 GR . .
C33 C 0.90501(14) 0.43562(12) 0.49641(13) 0.0438(5) Uani 1.000000 . . .
H33a H 0.85900(14) 0.40358(12) 0.50198(13) 0.0525(6) Uiso 1.000000 R . .
H33b H 0.96002(14) 0.40325(12) 0.51411(13) 0.0525(6) Uiso 1.000000 R . .
C10 C 0.88525(17) 0.89986(12) -0.25848(12) 0.0419(4) Uani 1.000000 . . .
H10a H 0.9438(4) 0.9204(4) -0.2765(10) 0.0629(7) Uiso 1.000000 GR . .
H10b H 0.8615(14) 0.90151(17) -0.3023(7) 0.0629(7) Uiso 1.000000 GR . .
H10c H 0.8362(10) 0.9302(3) -0.2214(3) 0.0629(7) Uiso 1.000000 GR . .
C37 C 0.75319(13) 0.25085(12) 0.49444(12) 0.0372(4) Uani 1.000000 . . .
H37a H 0.80549(13) 0.27586(12) 0.45981(12) 0.0446(5) Uiso 1.000000 R . .
H37b H 0.78082(13) 0.19645(12) 0.50713(12) 0.0446(5) Uiso 1.000000 R . .
C40 C 0.56530(14) 0.11824(13) 0.83670(11) 0.0384(4) Uani 1.000000 . . .
H40a H 0.59467(14) 0.16236(13) 0.82960(11) 0.0461(5) Uiso 1.000000 R . .
H40b H 0.56170(14) 0.09083(13) 0.88935(11) 0.0461(5) Uiso 1.000000 R . .
C50 C 0.30741(16) -0.28283(12) 0.97407(12) 0.0403(4) Uani 1.000000 . . .
H50a H 0.2655(8) -0.3195(6) 0.9963(6) 0.0604(6) Uiso 1.000000 GR . .
H50b H 0.3046(13) -0.26214(18) 0.9214(3) 0.0604(6) Uiso 1.000000 GR . .
H50c H 0.3735(5) -0.3081(7) 0.9736(9) 0.0604(6) Uiso 1.000000 GR . .
C44 C 0.40428(16) -0.13151(13) 0.80090(15) 0.0465(5) Uani 1.000000 . . .
H44a H 0.40717(16) -0.18202(13) 0.78934(15) 0.0558(6) Uiso 1.000000 R . .
H44b H 0.43708(16) -0.10166(13) 0.75321(15) 0.0558(6) Uiso 1.000000 R . .
C7 C 0.84056(17) 0.64202(13) -0.09212(14) 0.0467(5) Uani 1.000000 . . .
H7a H 0.8118(13) 0.6189(8) -0.1195(3) 0.0701(7) Uiso 1.000000 GR . .
H7b H 0.8892(3) 0.6034(6) -0.0726(9) 0.0701(7) Uiso 1.000000 GR . .
H7c H 0.7905(10) 0.6635(2) -0.0491(6) 0.0701(7) Uiso 1.000000 GR . .
C11 C 0.75017(14) 0.49173(13) 0.07958(13) 0.0418(4) Uani 1.000000 . . .
H11a H 0.7800(4) 0.4690(10) 0.1213(4) 0.0627(7) Uiso 1.000000 GR . .
H11b H 0.7851(4) 0.4662(9) 0.0345(7) 0.0627(7) Uiso 1.000000 GR . .
H11c H 0.75229(15) 0.54570(14) 0.0662(11) 0.0627(7) Uiso 1.000000 GR . .
C45 C 0.45320(16) -0.14000(13) 0.86186(16) 0.0486(5) Uani 1.000000 . . .
H45a H 0.51784(16) -0.17283(13) 0.84762(16) 0.0584(6) Uiso 1.000000 R . .
H45b H 0.41563(16) -0.16407(13) 0.91131(16) 0.0584(6) Uiso 1.000000 R . .
C43 C 0.25661(16) -0.08535(13) 0.77178(12) 0.0418(4) Uani 1.000000 . . .
H43a H 0.2890(8) -0.0571(10) 0.7235(4) 0.0628(6) Uiso 1.000000 GR . .
H43b H 0.2554(12) -0.13539(13) 0.7629(8) 0.0628(6) Uiso 1.000000 GR . .
H43c H 0.1907(4) -0.0575(10) 0.7908(5) 0.0628(6) Uiso 1.000000 GR . .
C42 C 0.6999(2) 0.06247(13) 0.64775(13) 0.0508(6) Uani 1.000000 . . .
H42a H 0.7632(6) 0.0399(10) 0.6560(8) 0.0762(8) Uiso 1.000000 GR . .
H42b H 0.6668(8) 0.0222(8) 0.6510(9) 0.0762(8) Uiso 1.000000 GR . .
H42c H 0.7077(14) 0.0933(3) 0.59683(15) 0.0762(8) Uiso 1.000000 GR . .
C27 C 0.97787(17) 0.83341(15) 0.54399(15) 0.0491(5) Uani 1.000000 . . .
H27a H 0.9913(7) 0.8542(9) 0.5827(9) 0.0736(8) Uiso 1.000000 GR . .
H27b H 0.9787(5) 0.7792(2) 0.5607(12) 0.0736(8) Uiso 1.000000 GR . .
H27c H 1.0270(2) 0.8406(11) 0.4949(3) 0.0736(8) Uiso 1.000000 GR . .
C6 C 0.73310(13) 0.81203(16) -0.13717(13) 0.0469(5) Uani 1.000000 . . .
H6a H 0.72365(15) 0.8646(4) -0.1295(12) 0.0704(8) Uiso 1.000000 GR . .
H6b H 0.7011(3) 0.8106(11) -0.1750(6) 0.0704(8) Uiso 1.000000 GR . .
H6c H 0.7058(3) 0.7819(7) -0.0883(6) 0.0704(8) Uiso 1.000000 GR . .
C34 C 0.98259(19) 0.40888(13) 0.37177(16) 0.0506(5) Uani 1.000000 . . .
H34a H 1.0385(10) 0.3777(8) 0.3878(9) 0.0759(8) Uiso 1.000000 GR . .
H34b H 0.9371(5) 0.3771(8) 0.3774(10) 0.0759(8) Uiso 1.000000 GR . .
H34c H 1.0033(15) 0.43173(13) 0.3179(2) 0.0759(8) Uiso 1.000000 GR . .
C46 C 0.48826(17) -0.06987(17) 0.93639(14) 0.0532(6) Uani 1.000000 . . .
H46a H 0.4446(10) -0.0939(12) 0.9812(2) 0.0798(9) Uiso 1.000000 GR . .
H46b H 0.5541(6) -0.0990(11) 0.9308(6) 0.0798(9) Uiso 1.000000 GR . .
H46c H 0.4849(16) -0.01805(19) 0.9433(7) 0.0798(9) Uiso 1.000000 GR . .
C28 C 0.7773(2) 0.78618(15) 0.63977(12) 0.0561(7) Uani 1.000000 . . .
H28a H 0.8374(5) 0.7483(6) 0.6344(8) 0.0842(10) Uiso 1.000000 GR . .
H28b H 0.7582(17) 0.8035(3) 0.68977(12) 0.0842(10) Uiso 1.000000 GR . .
H28c H 0.7270(12) 0.7635(9) 0.6362(9) 0.0842(10) Uiso 1.000000 GR . .
C26 C 0.9322(3) 0.98551(17) 0.42838(16) 0.0674(9) Uani 1.000000 . . .
H26a H 0.9327(15) 1.0281(9) 0.4516(7) 0.1011(13) Uiso 1.000000 GR . .
H26b H 0.9962(4) 0.9526(4) 0.4176(12) 0.1011(13) Uiso 1.000000 GR . .
H26c H 0.9143(11) 1.0049(13) 0.3803(6) 0.1011(13) Uiso 1.000000 GR . .
C29 C 0.61125(19) 0.9072(2) 0.5819(2) 0.0738(10) Uani 1.000000 . . .
H29a H 0.6012(2) 0.8552(3) 0.6005(16) 0.1106(15) Uiso 1.000000 GR . .
H29b H 0.5836(4) 0.9371(15) 0.6243(12) 0.1106(15) Uiso 1.000000 GR . .
H29c H 0.5800(4) 0.9300(15) 0.5410(5) 0.1106(15) Uiso 1.000000 GR . .
C30 C 0.7052(3) 1.02914(14) 0.45250(19) 0.0755(11) Uani 1.000000 . . .
H30a H 0.6574(15) 1.0141(3) 0.4364(16) 0.1133(16) Uiso 1.000000 GR . .
H30b H 0.6727(19) 1.0668(8) 0.4874(6) 0.1133(16) Uiso 1.000000 GR . .
H30c H 0.7503(4) 1.0511(10) 0.4072(10) 0.1133(16) Uiso 1.000000 GR . .
Se5 Se 0.7413(3) 0.9712(3) -0.0240(3) 0.0182(3) Uani 0.2689(8) . P 2
Se4 Se 0.5845(6) 0.9164(5) 0.3568(5) 0.0250(4) Uani 0.2689(8) . P 2
Se1 Se 0.7396(7) 0.4601(6) 0.3338(6) 0.0250(3) Uani 0.2689(8) . P 2
S6 S 0.9146(18) 0.9237(14) 0.0883(14) 0.02389(12) Uani 0.2689(8) . P 2
S3 S 0.7362(12) 0.7634(9) 0.2634(8) 0.02166(17) Uani 0.2689(8) . P 2
S2 S 0.5563(8) 0.6038(7) 0.4267(7) 0.01888(15) Uani 0.2689(8) . P 2


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
Se2 K4 3.250(2) . ?
Se2 K4 3.2774(17) 2_666 ?
Se2 K5 3.4163(17) . ?
Se2 K3 3.308(2) 2_666 ?
Se2 P8 2.1830(18) . ?
Se3 K2 3.420(2) 2_666 ?
Se3 K5 3.318(2) . ?
Se3 K3 3.410(3) 2_666 ?
Se3 K6 3.264(3) . ?
Se3 P12 2.1757(19) . ?
Se6 K1 3.192(4) 2_666 ?
Se6 K1 3.403(4) 1_664 ?
Se6 K2 3.400(4) 2_666 ?
Se6 K6 3.179(4) . ?
Se6 P2 2.166(5) . ?
Fe04 P1 2.3067(4) . ?
Fe04 P3 2.3029(4) . ?
Fe04 P5 2.3183(4) . ?
Fe04 P4 2.3378(5) . ?
Fe04 C2 2.0888(15) . ?
Fe04 C3 2.0630(15) . ?
Fe04 C1 2.1028(16) . ?
Fe04 C4 2.0686(17) . ?
Fe04 C5 2.0820(16) . ?
Fe05 P9 2.3047(4) . ?
Fe05 P7 2.3056(4) . ?
Fe05 P6 2.3406(4) . ?
Fe05 P10 2.3076(4) . ?
Fe05 C14 2.0789(16) . ?
Fe05 C13 2.0850(15) . ?
Fe05 C16 2.0905(16) . ?
Fe05 C12 2.1040(16) . ?
Fe05 C15 2.0698(16) . ?
Fe06 P13 2.2956(4) . ?
Fe06 P11 2.3085(4) . ?
Fe06 P14 2.3285(4) . ?
Fe06 P15 2.3261(5) . ?
Fe06 C24 2.0614(16) . ?
Fe06 C23 2.0860(17) . ?
Fe06 C21 2.0851(18) . ?
Fe06 C22 2.0987(19) . ?
Fe06 C25 2.0676(18) . ?
S5 K1 3.295(4) 2_666 ?
S5 K2 3.303(5) 2_666 ?
S5 P2 2.014(3) . ?
S4 K2 3.243(7) 2_666 ?
S4 K3 3.354(9) 2_666 ?
S4 P12 2.024(6) . ?
S1 K4 3.219(8) . ?
S1 K5 3.233(10) . ?
S1 P8 2.034(7) . ?
K4 P8 3.8528(5) 2_666 ?
K4 P8 3.6247(5) . ?
K4 P9 3.4391(5) 2_666 ?
K4 P10 3.2964(5) 2_666 ?
K4 O4 2.9070(13) . ?
K4 O5 2.8633(14) . ?
K4 H33a 3.017(2) . ?
K4 Se1 3.259(10) . ?
K4 S2 3.169(12) 2_666 ?
K4 S2 3.282(13) . ?
K1 P1 3.6784(5) 1_446 ?
K1 P2 3.6523(5) 2_666 ?
K1 P5 3.3492(5) 1_446 ?
K1 O12 2.9421(13) . ?
K1 O11 2.7056(13) . ?
K1 O10 3.1729(14) . ?
K1 Se5 3.430(5) 2_666 ?
K1 S6 3.21(2) 2_666 ?
K1 S6 3.38(2) 1_446 ?
K2 P12 3.5973(5) 2_666 ?
K2 O8 2.9463(13) . ?
K2 O9 2.7766(14) . ?
K2 O10 2.9495(14) . ?
K2 Se5 3.336(6) 2_666 ?
K2 Se4 3.308(9) 2_666 ?
K2 S6 3.42(2) 2_666 ?
K2 S3 3.431(16) 2_666 ?
K5 P8 3.6905(5) . ?
K5 P13 3.6973(5) . ?
K5 P14 3.4515(5) . ?
K5 O2 3.0791(14) . ?
K5 O4 2.8895(13) . ?
K5 O3 2.9600(14) . ?
K5 Se1 3.255(12) . ?
K5 S3 3.289(16) . ?
K5 S2 3.511(12) . ?
K3 P12 3.7840(5) 2_666 ?
K3 P6 3.6877(5) 2_666 ?
K3 O6 2.9566(13) . ?
K3 O8 3.0244(13) . ?
K3 O7 2.7607(13) . ?
K3 O5 3.4166(16) . ?
K3 Se4 3.355(11) 2_666 ?
K3 S3 3.386(16) 2_666 ?
K3 S2 3.292(13) 2_666 ?
K6 P15 3.5740(5) . ?
K6 P4 3.5958(5) . ?
K6 O12 3.1873(13) 1_664 ?
K6 O2 2.9023(13) . ?
K6 O1 2.7135(12) . ?
K6 S6 3.16(2) . ?
K6 S3 3.293(16) . ?
P8 P9 2.1852(5) . ?
P8 P7 2.1856(5) . ?
P8 Se1 2.145(9) . ?
P8 S2 2.093(12) . ?
P13 P12 2.1786(5) . ?
P13 P14 2.1422(5) . ?
P1 P2 2.1810(5) . ?
P1 P5 2.1386(5) . ?
P12 P11 2.1859(5) . ?
P12 Se4 2.178(7) . ?
P12 S3 2.049(14) . ?
P2 P3 2.1803(5) . ?
P2 Se5 2.225(4) . ?
P2 S6 2.14(3) . ?
P9 P10 2.1444(5) . ?
P7 P6 2.1391(5) . ?
P3 P4 2.1407(6) . ?
P11 P15 2.1369(6) . ?
P14 P15 2.1647(6) . ?
P6 P10 2.1656(6) . ?
P5 P4 2.1650(6) . ?
O12 C48 1.423(2) . ?
O12 C47 1.435(2) . ?
O11 C49 1.420(2) . ?
O11 C50 1.419(2) . ?
O2 C01M 1.433(2) . ?
O2 C01O 1.421(2) . ?
O6 C36 1.412(2) . ?
O6 C35 1.420(2) . ?
O8 C39 1.425(2) . ?
O8 C40 1.418(2) . ?
O4 C31 1.432(2) . ?
O4 C32 1.418(2) . ?
O7 C41 1.412(2) . ?
O7 C42 1.419(2) . ?
O1 C01P 1.420(2) . ?
O1 C01Q 1.416(2) . ?
O5 C38 1.419(2) . ?
O5 C37 1.424(2) . ?
O9 C45 1.410(3) . ?
O9 C46 1.416(3) . ?
O3 C33 1.416(3) . ?
O3 C34 1.416(3) . ?
O10 C44 1.417(2) . ?
O10 C43 1.430(2) . ?
C14 C13 1.440(2) . ?
C14 C15 1.435(2) . ?
C14 C19 1.494(3) . ?
C2 C3 1.430(2) . ?
C2 C1 1.427(2) . ?
C2 C9 1.498(2) . ?
C3 C4 1.430(2) . ?
C3 C8 1.496(2) . ?
C1 C5 1.423(3) . ?
C1 C10 1.501(3) . ?
C13 C12 1.428(3) . ?
C13 C20 1.505(2) . ?
C4 C5 1.432(3) . ?
C4 C7 1.502(3) . ?
C16 C12 1.427(2) . ?
C16 C15 1.433(2) . ?
C16 C17 1.501(3) . ?
C12 C11 1.500(3) . ?
C48 H48a 0.9900 . ?
C48 H48b 0.9900 . ?
C48 C49 1.503(2) . ?
C5 C6 1.500(2) . ?
C47 H47a 0.9800 . ?
C47 H47b 0.9800 . ?
C47 H47c 0.9800 . ?
C49 H49a 0.9900 . ?
C49 H49b 0.9900 . ?
C15 C18 1.500(2) . ?
C24 C23 1.432(3) . ?
C24 C25 1.428(3) . ?
C24 C27 1.500(3) . ?
C19 H19a 0.9800 . ?
C19 H19b 0.9800 . ?
C19 H19c 0.9800 . ?
C01M H01a 0.9800 . ?
C01M H01b 0.9800 . ?
C01M H01c 0.9800 . ?
C39 H39a 0.9800 . ?
C39 H39b 0.9800 . ?
C39 H39c 0.9800 . ?
C01O H01d 0.9900 . ?
C01O H01e 0.9900 . ?
C01O C01Q 1.504(3) . ?
C01P H01f 0.9800 . ?
C01P H01g 0.9800 . ?
C01P H01h 0.9800 . ?
C01Q H01i 0.9900 . ?
C01Q H01j 0.9900 . ?
C18 H18a 0.9800 . ?
C18 H18b 0.9800 . ?
C18 H18c 0.9800 . ?
C31 H31a 0.9800 . ?
C31 H31b 0.9800 . ?
C31 H31c 0.9800 . ?
C17 H17a 0.9800 . ?
C17 H17b 0.9800 . ?
C17 H17c 0.9800 . ?
C36 H36a 0.9900 . ?
C36 H36b 0.9900 . ?
C36 C37 1.500(3) . ?
C23 C22 1.421(3) . ?
C23 C28 1.502(3) . ?
C21 C22 1.406(4) . ?
C21 C25 1.434(3) . ?
C21 C30 1.512(3) . ?
C22 C29 1.507(3) . ?
C9 H9a 0.9800 . ?
C9 H9b 0.9800 . ?
C9 H9c 0.9800 . ?
C32 H32a 0.9900 . ?
C32 H32b 0.9900 . ?
C32 C33 1.491(4) . ?
C8 H8a 0.9800 . ?
C8 H8b 0.9800 . ?
C8 H8c 0.9800 . ?
C20 H20a 0.9800 . ?
C20 H20b 0.9800 . ?
C20 H20c 0.9800 . ?
C35 H35a 0.9800 . ?
C35 H35b 0.9800 . ?
C35 H35c 0.9800 . ?
C25 C26 1.495(3) . ?
C41 H41a 0.9900 . ?
C41 H41b 0.9900 . ?
C41 C40 1.498(3) . ?
C38 H38a 0.9800 . ?
C38 H38b 0.9800 . ?
C38 H38c 0.9800 . ?
C33 H33a 0.9900 . ?
C33 H33b 0.9900 . ?
C10 H10a 0.9800 . ?
C10 H10b 0.9800 . ?
C10 H10c 0.9800 . ?
C37 H37a 0.9900 . ?
C37 H37b 0.9900 . ?
C40 H40a 0.9900 . ?
C40 H40b 0.9900 . ?
C50 H50a 0.9800 . ?
C50 H50b 0.9800 . ?
C50 H50c 0.9800 . ?
C44 H44a 0.9900 . ?
C44 H44b 0.9900 . ?
C44 C45 1.498(3) . ?
C7 H7a 0.9800 . ?
C7 H7b 0.9800 . ?
C7 H7c 0.9800 . ?
C11 H11a 0.9800 . ?
C11 H11b 0.9800 . ?
C11 H11c 0.9800 . ?
C45 H45a 0.9900 . ?
C45 H45b 0.9900 . ?
C43 H43a 0.9800 . ?
C43 H43b 0.9800 . ?
C43 H43c 0.9800 . ?
C42 H42a 0.9800 . ?
C42 H42b 0.9800 . ?
C42 H42c 0.9800 . ?
C27 H27a 0.9800 . ?
C27 H27b 0.9800 . ?
C27 H27c 0.9800 . ?
C6 H6a 0.9800 . ?
C6 H6b 0.9800 . ?
C6 H6c 0.9800 . ?
C34 H34a 0.9800 . ?
C34 H34b 0.9800 . ?
C34 H34c 0.9800 . ?
C46 H46a 0.9800 . ?
C46 H46b 0.9800 . ?
C46 H46c 0.9800 . ?
C28 H28a 0.9800 . ?
C28 H28b 0.9800 . ?
C28 H28c 0.9800 . ?
C26 H26a 0.9800 . ?
C26 H26b 0.9800 . ?
C26 H26c 0.9800 . ?
C29 H29a 0.9800 . ?
C29 H29b 0.9800 . ?
C29 H29c 0.9800 . ?
C30 H30a 0.9800 . ?
C30 H30b 0.9800 . ?
C30 H30c 0.9800 . ?

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
K5 Se2 K4 78.69(4) . . ?
K5 Se2 K4 162.62(7) . 2_666 ?
K3 Se2 K4 174.89(6) 2_666 . ?
K3 Se2 K4 96.55(5) 2_666 2_666 ?
K3 Se2 K5 96.32(5) 2_666 . ?
P8 Se2 K4 81.13(6) . . ?
P8 Se2 K4 87.35(5) . 2_666 ?
P8 Se2 K5 79.11(5) . . ?
P8 Se2 K3 99.12(7) . 2_666 ?
K5 Se3 K2 169.72(7) . 2_666 ?
K3 Se3 K2 83.93(6) 2_666 2_666 ?
K3 Se3 K5 96.25(6) 2_666 . ?
K6 Se3 K2 92.61(6) . 2_666 ?
K6 Se3 K5 87.02(6) . . ?
K6 Se3 K3 176.45(9) . 2_666 ?
P12 Se3 K2 76.44(7) . 2_666 ?
P12 Se3 K5 93.38(7) . . ?
P12 Se3 K3 82.08(7) . 2_666 ?
P12 Se3 K6 96.38(8) . . ?
K2 Se6 K1 171.63(15) 2_666 1_664 ?
K2 Se6 K1 83.19(9) 2_666 2_666 ?
K6 Se6 K1 87.23(9) . 1_664 ?
K6 Se6 K1 176.63(14) . 2_666 ?
K6 Se6 K2 94.52(10) . 2_666 ?
P2 Se6 K1 92.03(12) . 1_664 ?
P2 Se6 K1 83.59(12) . 2_666 ?
P2 Se6 K2 79.63(12) . 2_666 ?
P2 Se6 K6 98.45(15) . . ?
P3 Fe04 P1 87.257(15) . . ?
P5 Fe04 P1 55.083(14) . . ?
P5 Fe04 P3 94.123(17) . . ?
P4 Fe04 P1 93.697(16) . . ?
P4 Fe04 P3 54.934(15) . . ?
P4 Fe04 P5 55.418(16) . . ?
C2 Fe04 P1 103.34(5) . . ?
C2 Fe04 P3 164.89(5) . . ?
C2 Fe04 P5 100.76(5) . . ?
C2 Fe04 P4 133.40(5) . . ?
C3 Fe04 P1 140.44(5) . . ?
C3 Fe04 P3 131.78(5) . . ?
C3 Fe04 P5 107.64(5) . . ?
C3 Fe04 P4 103.84(5) . . ?
C3 Fe04 C2 40.28(7) . . ?
C1 Fe04 P1 93.84(5) . . ?
C1 Fe04 P3 130.03(5) . . ?
C1 Fe04 P5 126.67(5) . . ?
C1 Fe04 P4 171.21(5) . . ?
C1 Fe04 C2 39.81(6) . . ?
C1 Fe04 C3 67.40(7) . . ?
C4 Fe04 P1 159.56(5) . . ?
C4 Fe04 P3 98.84(5) . . ?
C4 Fe04 P5 142.71(5) . . ?
C4 Fe04 P4 105.81(6) . . ?
C4 Fe04 C2 67.58(7) . . ?
C4 Fe04 C3 40.51(6) . . ?
C4 Fe04 C1 67.27(7) . . ?
C5 Fe04 P1 119.64(6) . . ?
C5 Fe04 P3 98.30(5) . . ?
C5 Fe04 P5 166.32(5) . . ?
C5 Fe04 P4 137.56(6) . . ?
C5 Fe04 C2 67.19(6) . . ?
C5 Fe04 C3 67.83(6) . . ?
C5 Fe04 C1 39.75(7) . . ?
C5 Fe04 C4 40.35(7) . . ?
P7 Fe05 P9 86.720(15) . . ?
P6 Fe05 P9 93.557(15) . . ?
P6 Fe05 P7 54.821(14) . . ?
P10 Fe05 P9 55.412(14) . . ?
P10 Fe05 P7 94.209(16) . . ?
P10 Fe05 P6 55.531(15) . . ?
C14 Fe05 P9 98.84(5) . . ?
C14 Fe05 P7 159.60(5) . . ?
C14 Fe05 P6 143.27(5) . . ?
C14 Fe05 P10 105.14(5) . . ?
C13 Fe05 P9 97.19(5) . . ?
C13 Fe05 P7 119.58(5) . . ?
C13 Fe05 P6 167.62(5) . . ?
C13 Fe05 P10 136.46(5) . . ?
C13 Fe05 C14 40.45(6) . . ?
C16 Fe05 P9 164.28(5) . . ?
C16 Fe05 P7 103.36(5) . . ?
C16 Fe05 P6 102.10(5) . . ?
C16 Fe05 P10 134.08(5) . . ?
C16 Fe05 C14 67.64(7) . . ?
C16 Fe05 C13 67.41(7) . . ?
C12 Fe05 P9 128.74(5) . . ?
C12 Fe05 P7 93.90(5) . . ?
C12 Fe05 P6 127.78(5) . . ?
C12 Fe05 P10 171.13(5) . . ?
C12 Fe05 C14 67.27(7) . . ?
C12 Fe05 C13 39.86(7) . . ?
C12 Fe05 C16 39.79(7) . . ?
C15 Fe05 P9 132.42(5) . . ?
C15 Fe05 P7 140.49(5) . . ?
C15 Fe05 P6 108.77(5) . . ?
C15 Fe05 P10 104.01(5) . . ?
C15 Fe05 C14 40.48(6) . . ?
C15 Fe05 C13 67.95(6) . . ?
C15 Fe05 C16 40.28(7) . . ?
C15 Fe05 C12 67.31(7) . . ?
P11 Fe06 P13 87.033(15) . . ?
P14 Fe06 P13 55.190(14) . . ?
P14 Fe06 P11 93.465(16) . . ?
P15 Fe06 P13 94.283(16) . . ?
P15 Fe06 P11 54.911(15) . . ?
P15 Fe06 P14 55.428(15) . . ?
C24 Fe06 P13 138.48(5) . . ?
C24 Fe06 P11 134.13(5) . . ?
C24 Fe06 P14 107.81(5) . . ?
C24 Fe06 P15 105.29(5) . . ?
C23 Fe06 P13 102.12(5) . . ?
C23 Fe06 P11 162.95(5) . . ?
C23 Fe06 P14 103.58(5) . . ?
C23 Fe06 P15 137.04(6) . . ?
C23 Fe06 C24 40.38(7) . . ?
C21 Fe06 P13 121.42(7) . . ?
C21 Fe06 P11 96.32(6) . . ?
C21 Fe06 P14 169.48(7) . . ?
C21 Fe06 P15 134.31(8) . . ?
C21 Fe06 C24 67.64(8) . . ?
C21 Fe06 C23 66.64(8) . . ?
C22 Fe06 P13 94.50(6) . . ?
C22 Fe06 P11 126.16(7) . . ?
C22 Fe06 P14 130.51(7) . . ?
C22 Fe06 P15 171.21(6) . . ?
C22 Fe06 C24 67.44(8) . . ?
C22 Fe06 C23 39.69(8) . . ?
C22 Fe06 C21 39.27(10) . . ?
C25 Fe06 P13 160.94(7) . . ?
C25 Fe06 P11 99.49(5) . . ?
C25 Fe06 P14 141.10(6) . . ?
C25 Fe06 P15 104.15(6) . . ?
C25 Fe06 C24 40.46(7) . . ?
C25 Fe06 C23 67.46(7) . . ?
C25 Fe06 C21 40.39(9) . . ?
C25 Fe06 C22 67.15(9) . . ?
K2 S5 K1 83.16(10) 2_666 2_666 ?
P2 S5 K1 83.19(11) . 2_666 ?
P2 S5 K2 84.08(14) . 2_666 ?
K3 S4 K2 87.6(2) 2_666 2_666 ?
P12 S4 K2 82.7(2) . 2_666 ?
P12 S4 K3 85.7(3) . 2_666 ?
K5 S1 K4 81.9(2) . . ?
P8 S1 K4 84.0(2) . . ?
P8 S1 K5 85.8(3) . . ?
S1 K4 Se2 65.22(14) . . ?
S1 K4 Se2 110.23(17) . 2_666 ?
P8 K4 Se2 86.21(3) 2_666 . ?
P8 K4 Se2 36.52(3) . . ?
P8 K4 Se2 89.69(3) . 2_666 ?
P8 K4 Se2 34.47(3) 2_666 2_666 ?
P8 K4 S1 33.92(13) . . ?
P8 K4 S1 136.17(15) 2_666 . ?
P9 K4 Se2 68.66(3) 2_666 2_666 ?
P9 K4 Se2 79.25(3) 2_666 . ?
P9 K4 S1 144.47(14) 2_666 . ?
P9 K4 P8 34.283(8) 2_666 2_666 ?
P9 K4 P8 112.465(12) 2_666 . ?
P10 K4 Se2 112.53(3) 2_666 . ?
P10 K4 Se2 84.46(3) 2_666 2_666 ?
P10 K4 S1 164.93(17) 2_666 . ?
P10 K4 P8 148.472(13) 2_666 . ?
P10 K4 P8 55.883(10) 2_666 2_666 ?
P10 K4 P9 37.053(9) 2_666 2_666 ?
O4 K4 Se2 151.72(4) . 2_666 ?
O4 K4 Se2 78.30(4) . . ?
O4 K4 S1 89.47(17) . . ?
O4 K4 P8 96.88(3) . . ?
O4 K4 P8 117.74(3) . 2_666 ?
O4 K4 P9 83.47(3) . 2_666 ?
O4 K4 P10 75.59(3) . 2_666 ?
O5 K4 Se2 82.69(5) . 2_666 ?
O5 K4 Se2 163.73(4) . . ?
O5 K4 S1 102.55(15) . . ?
O5 K4 P8 97.11(3) . 2_666 ?
O5 K4 P8 127.88(3) . . ?
O5 K4 P9 112.21(3) . 2_666 ?
O5 K4 P10 82.11(3) . 2_666 ?
O5 K4 O4 113.52(4) . . ?
H33a K4 Se2 150.75(5) . 2_666 ?
H33a K4 Se2 117.02(5) . . ?
H33a K4 S1 78.56(15) . . ?
H33a K4 P8 145.25(5) . 2_666 ?
H33a K4 P8 108.83(4) . . ?
H33a K4 P9 120.67(5) . 2_666 ?
H33a K4 P10 90.18(5) . 2_666 ?
H33a K4 O4 50.62(5) . . ?
H33a K4 O5 68.08(5) . . ?
Se1 K4 Se2 111.2(2) . 2_666 ?
Se1 K4 Se2 66.99(17) . . ?
Se1 K4 S1 1.9(3) . . ?
Se1 K4 P8 35.81(16) . . ?
Se1 K4 P8 137.76(18) . 2_666 ?
Se1 K4 P9 146.24(17) . 2_666 ?
Se1 K4 P10 164.3(2) . 2_666 ?
Se1 K4 O4 89.2(2) . . ?
Se1 K4 O5 100.95(18) . . ?
Se1 K4 H33a 76.94(18) . . ?
S2 K4 Se2 89.5(2) . 2_666 ?
S2 K4 Se2 2.5(2) . . ?
S2 K4 Se2 1.8(2) 2_666 2_666 ?
S2 K4 Se2 92.0(2) 2_666 . ?
S2 K4 S1 112.0(3) 2_666 . ?
S2 K4 S1 64.4(3) . . ?
S2 K4 P8 32.9(2) 2_666 2_666 ?
S2 K4 P8 34.8(2) . . ?
S2 K4 P8 85.5(2) . 2_666 ?
S2 K4 P8 91.2(2) 2_666 . ?
S2 K4 P9 80.1(2) . 2_666 ?
S2 K4 P9 67.1(2) 2_666 2_666 ?
S2 K4 P10 82.7(2) 2_666 2_666 ?
S2 K4 P10 114.0(2) . 2_666 ?
S2 K4 O4 80.77(19) . . ?
S2 K4 O4 150.3(2) 2_666 . ?
S2 K4 O5 82.6(2) 2_666 . ?
S2 K4 O5 161.5(2) . . ?
S2 K4 H33a 118.7(2) . . ?
S2 K4 H33a 150.5(2) 2_666 . ?
S2 K4 Se1 113.0(3) 2_666 . ?
S2 K4 Se1 66.2(3) . . ?
S5 K1 Se6 110.09(10) 2_666 1_446 ?
S5 K1 Se6 64.16(11) 2_666 2_666 ?
P1 K1 Se6 63.51(8) 1_446 1_446 ?
P1 K1 Se6 75.90(8) 1_446 2_666 ?
P1 K1 S5 140.06(7) 1_446 2_666 ?
P2 K1 Se6 36.11(8) 2_666 2_666 ?
P2 K1 Se6 86.49(7) 2_666 1_446 ?
P2 K1 S5 33.20(6) 2_666 2_666 ?
P2 K1 P1 108.850(12) 2_666 1_446 ?
P5 K1 Se6 107.72(8) 1_446 2_666 ?
P5 K1 Se6 81.13(8) 1_446 1_446 ?
P5 K1 S5 164.45(8) 1_446 2_666 ?
P5 K1 P1 35.038(9) 1_446 1_446 ?
P5 K1 P2 143.059(13) 1_446 2_666 ?
O12 K1 Se6 131.26(8) . 2_666 ?
O12 K1 Se6 72.39(7) . 1_446 ?
O12 K1 S5 83.98(8) . 2_666 ?
O12 K1 P1 125.27(3) . 1_446 ?
O12 K1 P2 98.71(3) . 2_666 ?
O12 K1 P5 110.23(3) . 1_446 ?
O11 K1 Se6 154.46(8) . 2_666 ?
O11 K1 Se6 120.59(7) . 1_446 ?
O11 K1 S5 100.05(7) . 2_666 ?
O11 K1 P1 117.32(3) . 1_446 ?
O11 K1 P2 133.11(3) . 2_666 ?
O11 K1 P5 82.29(3) . 1_446 ?
O11 K1 O12 61.13(4) . . ?
O10 K1 Se6 148.97(8) . 1_446 ?
O10 K1 Se6 79.30(7) . 2_666 ?
O10 K1 S5 86.45(8) . 2_666 ?
O10 K1 P1 86.78(3) . 1_446 ?
O10 K1 P2 95.54(3) . 2_666 ?
O10 K1 P5 78.81(3) . 1_446 ?
O10 K1 O12 137.17(3) . . ?
O10 K1 O11 79.80(4) . . ?
Se5 K1 Se6 67.04(12) 2_666 2_666 ?
Se5 K1 Se6 112.39(11) 2_666 1_446 ?
Se5 K1 S5 3.26(13) 2_666 2_666 ?
Se5 K1 P1 142.92(8) 2_666 1_446 ?
Se5 K1 P2 36.46(8) 2_666 2_666 ?
Se5 K1 P5 164.14(10) 2_666 1_446 ?
Se5 K1 O12 82.68(10) 2_666 . ?
Se5 K1 O11 96.82(8) 2_666 . ?
Se5 K1 O10 85.44(10) 2_666 . ?
S6 K1 Se6 84.9(4) 1_446 2_666 ?
S6 K1 Se6 0.7(5) 2_666 2_666 ?
S6 K1 Se6 0.6(6) 1_446 1_446 ?
S6 K1 Se6 84.1(4) 2_666 1_446 ?
S6 K1 S5 110.7(5) 1_446 2_666 ?
S6 K1 S5 63.9(5) 2_666 2_666 ?
S6 K1 P1 76.2(5) 2_666 1_446 ?
S6 K1 P1 63.1(5) 1_446 1_446 ?
S6 K1 P2 87.0(5) 1_446 2_666 ?
S6 K1 P2 35.6(5) 2_666 2_666 ?
S6 K1 P5 80.6(5) 1_446 1_446 ?
S6 K1 P5 108.1(5) 2_666 1_446 ?
S6 K1 O12 72.5(4) 1_446 . ?
S6 K1 O12 130.6(5) 2_666 . ?
S6 K1 O11 154.8(4) 2_666 . ?
S6 K1 O11 120.3(4) 1_446 . ?
S6 K1 O10 79.9(4) 2_666 . ?
S6 K1 O10 148.7(5) 1_446 . ?
S6 K1 Se5 66.8(5) 2_666 2_666 ?
S6 K1 Se5 113.0(5) 1_446 2_666 ?
Se6 K2 Se3 83.38(8) 2_666 2_666 ?
S5 K2 Se3 115.79(8) 2_666 2_666 ?
S5 K2 Se6 61.87(9) 2_666 2_666 ?
S4 K2 Se3 63.05(13) 2_666 2_666 ?
S4 K2 Se6 116.65(14) 2_666 2_666 ?
S4 K2 S5 178.40(12) 2_666 2_666 ?
P12 K2 Se3 36.01(3) 2_666 2_666 ?
P12 K2 Se6 88.47(7) 2_666 2_666 ?
P12 K2 S5 144.53(6) 2_666 2_666 ?
P12 K2 S4 33.92(11) 2_666 2_666 ?
O8 K2 Se3 73.01(5) . 2_666 ?
O8 K2 Se6 136.04(8) . 2_666 ?
O8 K2 S5 95.71(7) . 2_666 ?
O8 K2 S4 85.02(15) . 2_666 ?
O8 K2 P12 93.03(3) . 2_666 ?
O9 K2 Se3 153.57(5) . 2_666 ?
O9 K2 Se6 122.95(7) . 2_666 ?
O9 K2 S5 79.43(7) . 2_666 ?
O9 K2 S4 102.07(11) . 2_666 ?
O9 K2 P12 135.72(3) . 2_666 ?
O9 K2 O8 84.48(4) . . ?
O10 K2 Se3 136.63(5) . 2_666 ?
O10 K2 Se6 79.19(8) . 2_666 ?
O10 K2 S5 90.06(9) . 2_666 ?
O10 K2 S4 90.23(15) . 2_666 ?
O10 K2 P12 103.79(3) . 2_666 ?
O10 K2 O8 141.87(4) . . ?
O10 K2 O9 59.56(4) . . ?
Se5 K2 Se3 117.45(10) 2_666 2_666 ?
Se5 K2 Se6 65.87(9) 2_666 2_666 ?
Se5 K2 S5 4.00(11) 2_666 2_666 ?
Se5 K2 S4 177.43(15) 2_666 2_666 ?
Se5 K2 P12 147.73(8) 2_666 2_666 ?
Se5 K2 O8 92.71(9) 2_666 . ?
Se5 K2 O9 76.46(9) 2_666 . ?
Se5 K2 O10 90.80(11) 2_666 . ?
Se4 K2 Se3 65.14(15) 2_666 2_666 ?
Se4 K2 Se6 118.84(17) 2_666 2_666 ?
Se4 K2 S5 178.99(15) 2_666 2_666 ?
Se4 K2 S4 2.6(2) 2_666 2_666 ?
Se4 K2 P12 36.47(13) 2_666 2_666 ?
Se4 K2 O8 84.19(18) 2_666 . ?
Se4 K2 O9 99.57(14) 2_666 . ?
Se4 K2 O10 89.40(18) 2_666 . ?
Se4 K2 Se5 175.21(16) 2_666 2_666 ?
S6 K2 Se3 83.1(4) 2_666 2_666 ?
S6 K2 Se6 0.6(5) 2_666 2_666 ?
S6 K2 S5 61.6(4) 2_666 2_666 ?
S6 K2 S4 116.9(5) 2_666 2_666 ?
S6 K2 P12 88.6(4) 2_666 2_666 ?
S6 K2 O8 135.4(5) 2_666 . ?
S6 K2 O9 123.2(4) 2_666 . ?
S6 K2 O10 79.8(4) 2_666 . ?
S6 K2 Se5 65.6(4) 2_666 2_666 ?
S6 K2 Se4 119.1(5) 2_666 2_666 ?
S3 K2 Se3 2.2(3) 2_666 2_666 ?
S3 K2 Se6 83.8(3) 2_666 2_666 ?
S3 K2 S5 117.8(2) 2_666 2_666 ?
S3 K2 S4 61.0(3) 2_666 2_666 ?
S3 K2 P12 33.8(2) 2_666 2_666 ?
S3 K2 O8 74.0(3) 2_666 . ?
S3 K2 O9 153.2(3) 2_666 . ?
S3 K2 O10 134.8(3) 2_666 . ?
S3 K2 Se5 119.5(2) 2_666 2_666 ?
S3 K2 Se4 63.1(3) 2_666 2_666 ?
S3 K2 S6 83.6(5) 2_666 2_666 ?
Se3 K5 Se2 83.21(6) . . ?
S1 K5 Se2 63.18(13) . . ?
S1 K5 Se3 110.23(16) . . ?
P8 K5 Se2 35.51(3) . . ?
P8 K5 Se3 85.25(4) . . ?
P8 K5 S1 33.34(13) . . ?
P13 K5 Se2 80.61(3) . . ?
P13 K5 Se3 64.02(3) . . ?
P13 K5 S1 143.76(13) . . ?
P13 K5 P8 113.013(12) . . ?
P14 K5 Se2 112.94(3) . . ?
P14 K5 Se3 81.24(4) . . ?
P14 K5 S1 166.52(15) . . ?
P14 K5 P8 147.351(13) . . ?
P14 K5 P13 34.657(9) . . ?
O2 K5 Se2 130.73(4) . . ?
O2 K5 Se3 70.38(4) . . ?
O2 K5 S1 87.52(14) . . ?
O2 K5 P8 99.72(3) . . ?
O2 K5 P13 119.75(3) . . ?
O2 K5 P14 103.43(3) . . ?
O4 K5 Se2 75.81(4) . . ?
O4 K5 Se3 140.66(4) . . ?
O4 K5 S1 89.50(15) . . ?
O4 K5 P8 95.77(3) . . ?
O4 K5 P13 79.81(3) . . ?
O4 K5 P14 77.03(3) . . ?
O4 K5 O2 146.65(4) . . ?
O3 K5 Se2 119.40(5) . . ?
O3 K5 Se3 156.28(5) . . ?
O3 K5 S1 77.45(14) . . ?
O3 K5 P8 108.73(3) . . ?
O3 K5 P13 123.15(3) . . ?
O3 K5 P14 94.86(3) . . ?
O3 K5 O2 88.04(4) . . ?
O3 K5 O4 58.95(4) . . ?
Se1 K5 Se2 65.10(16) . . ?
Se1 K5 Se3 111.30(19) . . ?
Se1 K5 S1 2.0(3) . . ?
Se1 K5 P8 35.27(16) . . ?
Se1 K5 P13 145.66(16) . . ?
Se1 K5 P14 166.36(19) . . ?
Se1 K5 O2 86.39(17) . . ?
Se1 K5 O4 89.56(19) . . ?
Se1 K5 O3 75.80(17) . . ?
S3 K5 Se2 82.9(3) . . ?
S3 K5 Se3 2.3(3) . . ?
S3 K5 S1 112.0(3) . . ?
S3 K5 P8 86.3(3) . . ?
S3 K5 P13 61.8(2) . . ?
S3 K5 P14 79.3(3) . . ?
S3 K5 O2 72.1(2) . . ?
S3 K5 O4 138.6(2) . . ?
S3 K5 O3 157.1(3) . . ?
S3 K5 Se1 113.1(3) . . ?
S2 K5 Se2 1.9(2) . . ?
S2 K5 Se3 82.8(2) . . ?
S2 K5 S1 61.7(2) . . ?
S2 K5 P8 33.67(19) . . ?
S2 K5 P13 82.1(2) . . ?
S2 K5 P14 114.66(19) . . ?
S2 K5 O2 129.0(2) . . ?
S2 K5 O4 77.1(2) . . ?
S2 K5 O3 119.5(2) . . ?
S2 K5 Se1 63.6(3) . . ?
S2 K5 S3 82.6(4) . . ?
Se3 K3 Se2 83.45(5) 2_666 2_666 ?
S4 K3 Se2 115.14(13) 2_666 2_666 ?
S4 K3 Se3 62.06(11) 2_666 2_666 ?
P12 K3 Se2 89.89(3) 2_666 2_666 ?
P12 K3 Se3 34.71(3) 2_666 2_666 ?
P12 K3 S4 32.23(10) 2_666 2_666 ?
P6 K3 Se2 76.75(3) 2_666 2_666 ?
P6 K3 Se3 96.20(4) 2_666 2_666 ?
P6 K3 S4 151.85(12) 2_666 2_666 ?
P6 K3 P12 130.766(13) 2_666 2_666 ?
O6 K3 Se2 74.88(4) . 2_666 ?
O6 K3 Se3 126.55(4) . 2_666 ?
O6 K3 S4 84.04(12) . 2_666 ?
O6 K3 P12 96.25(3) . 2_666 ?
O6 K3 P6 124.11(3) . 2_666 ?
O8 K3 Se2 139.22(4) . 2_666 ?
O8 K3 Se3 72.25(4) . 2_666 ?
O8 K3 S4 81.91(13) . 2_666 ?
O8 K3 P12 88.19(3) . 2_666 ?
O8 K3 P6 74.01(3) . 2_666 ?
O8 K3 O6 145.77(4) . . ?
O7 K3 Se2 150.39(4) . 2_666 ?
O7 K3 Se3 125.77(5) . 2_666 ?
O7 K3 S4 86.53(12) . 2_666 ?
O7 K3 P12 116.56(3) . 2_666 ?
O7 K3 P6 93.57(3) . 2_666 ?
O7 K3 O6 88.46(4) . . ?
O7 K3 O8 59.72(4) . . ?
O5 K3 Se2 74.44(4) . 2_666 ?
O5 K3 Se3 157.28(5) . 2_666 ?
O5 K3 S4 132.74(11) . 2_666 ?
O5 K3 P12 147.42(2) . 2_666 ?
O5 K3 P6 73.97(2) . 2_666 ?
O5 K3 O6 52.47(3) . . ?
O5 K3 O8 122.34(3) . . ?
O5 K3 O7 76.00(4) . . ?
Se4 K3 Se2 116.60(16) 2_666 2_666 ?
Se4 K3 Se3 64.76(13) 2_666 2_666 ?
Se4 K3 S4 2.7(2) 2_666 2_666 ?
Se4 K3 P12 34.87(13) 2_666 2_666 ?
Se4 K3 P6 153.42(15) 2_666 2_666 ?
Se4 K3 O6 82.39(15) 2_666 . ?
Se4 K3 O8 82.20(16) 2_666 . ?
Se4 K3 O7 84.32(14) 2_666 . ?
Se4 K3 O5 130.38(13) 2_666 . ?
S3 K3 Se2 83.1(3) 2_666 2_666 ?
S3 K3 Se3 2.2(3) 2_666 2_666 ?
S3 K3 S4 60.4(3) 2_666 2_666 ?
S3 K3 P12 32.6(2) 2_666 2_666 ?
S3 K3 P6 98.2(2) 2_666 2_666 ?
S3 K3 O6 124.4(2) 2_666 . ?
S3 K3 O8 73.7(3) 2_666 . ?
S3 K3 O7 126.3(3) 2_666 . ?
S3 K3 O5 157.3(3) 2_666 . ?
S3 K3 Se4 63.1(3) 2_666 2_666 ?
S2 K3 Se2 2.6(2) 2_666 2_666 ?
S2 K3 Se3 84.8(2) 2_666 2_666 ?
S2 K3 S4 117.7(2) 2_666 2_666 ?
S2 K3 P12 92.23(19) 2_666 2_666 ?
S2 K3 P6 74.41(19) 2_666 2_666 ?
S2 K3 O6 75.7(2) 2_666 . ?
S2 K3 O8 138.2(2) 2_666 . ?
S2 K3 O7 148.7(2) 2_666 . ?
S2 K3 O5 72.9(2) 2_666 . ?
S2 K3 Se4 119.2(2) 2_666 2_666 ?
S2 K3 S3 84.6(3) 2_666 2_666 ?
Se6 K6 Se3 89.49(8) . . ?
P15 K6 Se3 81.05(3) . . ?
P15 K6 Se6 98.54(8) . . ?
P4 K6 Se3 101.61(3) . . ?
P4 K6 Se6 80.16(8) . . ?
P4 K6 P15 176.997(15) . . ?
O12 K6 Se3 146.47(5) 1_664 . ?
O12 K6 Se6 72.53(8) 1_664 . ?
O12 K6 P15 74.21(2) 1_664 . ?
O12 K6 P4 102.80(3) 1_664 . ?
O2 K6 Se3 73.29(5) . . ?
O2 K6 Se6 146.33(9) . . ?
O2 K6 P15 106.77(3) . . ?
O2 K6 P4 75.49(3) . . ?
O2 K6 O12 135.39(3) . 1_664 ?
O1 K6 Se3 121.27(5) . . ?
O1 K6 Se6 148.37(8) . . ?
O1 K6 P15 80.81(3) . . ?
O1 K6 P4 98.86(3) . . ?
O1 K6 O12 76.97(3) . 1_664 ?
O1 K6 O2 59.79(4) . . ?
S6 K6 Se3 89.9(4) . . ?
S6 K6 Se6 0.7(5) . . ?
S6 K6 P15 99.2(5) . . ?
S6 K6 P4 79.5(5) . . ?
S6 K6 O12 72.5(5) . 1_664 ?
S6 K6 O2 146.0(5) . . ?
S6 K6 O1 148.1(5) . . ?
S3 K6 Se3 2.3(3) . . ?
S3 K6 Se6 89.7(3) . . ?
S3 K6 P15 78.8(2) . . ?
S3 K6 P4 103.9(2) . . ?
S3 K6 O12 144.7(3) . 1_664 ?
S3 K6 O2 74.2(3) . . ?
S3 K6 O1 120.7(3) . . ?
S3 K6 S6 90.1(5) . . ?
S1 P8 Se2 111.5(3) . . ?
K4 P8 Se2 62.35(5) . . ?
K4 P8 Se2 58.18(4) 2_666 . ?
K4 P8 S1 133.0(2) 2_666 . ?
K4 P8 S1 62.0(2) . . ?
K5 P8 Se2 65.37(4) . . ?
K5 P8 S1 60.9(3) . . ?
K5 P8 K4 70.612(10) . . ?
K5 P8 K4 122.594(12) . 2_666 ?
P9 P8 Se2 120.39(5) . . ?
P9 P8 S1 104.2(3) . . ?
P9 P8 K4 98.393(16) . . ?
P9 P8 K4 62.435(14) . 2_666 ?
P9 P8 K5 164.225(18) . . ?
P7 P8 Se2 117.69(6) . . ?
P7 P8 S1 108.1(2) . . ?
P7 P8 K4 166.587(18) . . ?
P7 P8 K4 117.053(17) . 2_666 ?
P7 P8 K5 96.896(16) . . ?
P7 P8 P9 92.805(19) . . ?
Se1 P8 Se2 112.2(3) . . ?
Se1 P8 S1 0.7(5) . . ?
Se1 P8 K4 62.8(3) . . ?
Se1 P8 K4 133.5(3) . 2_666 ?
Se1 P8 K5 61.2(3) . . ?
Se1 P8 P9 104.0(3) . . ?
Se1 P8 P7 107.4(3) . . ?
S2 P8 Se2 3.2(3) . . ?
S2 P8 S1 114.3(4) . . ?
S2 P8 K4 63.6(4) . . ?
S2 P8 K4 55.3(3) . 2_666 ?
S2 P8 K5 68.5(3) . . ?
S2 P8 P9 117.6(3) . . ?
S2 P8 P7 117.2(4) . . ?
S2 P8 Se1 115.0(4) . . ?
K5 P13 Fe06 125.591(16) . . ?
P12 P13 Fe06 89.374(17) . . ?
P12 P13 K5 83.504(15) . . ?
P14 P13 Fe06 63.185(16) . . ?
P14 P13 K5 66.384(15) . . ?
P14 P13 P12 103.53(2) . . ?
K1 P1 Fe04 123.064(15) 1_664 . ?
P2 P1 Fe04 88.819(17) . . ?
P2 P1 K1 84.664(16) . 1_664 ?
P5 P1 Fe04 62.732(16) . . ?
P5 P1 K1 64.041(15) . 1_664 ?
P5 P1 P2 103.15(2) . . ?
S4 P12 Se3 112.2(3) . . ?
K2 P12 Se3 67.55(6) 2_666 . ?
K2 P12 S4 63.4(2) 2_666 . ?
K3 P12 Se3 63.21(7) 2_666 . ?
K3 P12 S4 62.1(2) 2_666 . ?
K3 P12 K2 76.405(10) 2_666 2_666 ?
P13 P12 Se3 118.01(7) . . ?
P13 P12 S4 106.7(2) . . ?
P13 P12 K2 170.036(19) . 2_666 ?
P13 P12 K3 98.401(16) . 2_666 ?
P11 P12 Se3 119.29(7) . . ?
P11 P12 S4 105.2(2) . . ?
P11 P12 K2 90.653(16) . 2_666 ?
P11 P12 K3 164.848(19) . 2_666 ?
P11 P12 P13 93.16(2) . . ?
Se4 P12 Se3 112.7(3) . . ?
Se4 P12 S4 1.2(5) . . ?
Se4 P12 K2 64.5(2) . 2_666 ?
Se4 P12 K3 61.7(3) . 2_666 ?
Se4 P12 P13 105.6(2) . . ?
Se4 P12 P11 105.7(3) . . ?
S3 P12 Se3 1.2(5) . . ?
S3 P12 S4 112.7(5) . . ?
S3 P12 K2 68.7(4) . 2_666 ?
S3 P12 K3 62.9(5) . 2_666 ?
S3 P12 P13 116.9(4) . . ?
S3 P12 P11 119.9(5) . . ?
S3 P12 Se4 113.1(5) . . ?
S5 P2 Se6 111.04(17) . . ?
K1 P2 Se6 60.30(10) 2_666 . ?
K1 P2 S5 63.61(13) 2_666 . ?
P1 P2 Se6 118.44(11) . . ?
P1 P2 S5 106.22(13) . . ?
P1 P2 K1 98.537(16) . 2_666 ?
P3 P2 Se6 118.48(11) . . ?
P3 P2 S5 107.15(13) . . ?
P3 P2 K1 166.396(19) . 2_666 ?
P3 P2 P1 93.65(2) . . ?
Se5 P2 Se6 113.02(18) . . ?
Se5 P2 S5 2.7(3) . . ?
Se5 P2 K1 66.33(15) . 2_666 ?
Se5 P2 P1 106.35(15) . . ?
Se5 P2 P3 104.44(15) . . ?
S6 P2 Se6 1.0(7) . . ?
S6 P2 S5 112.0(6) . . ?
S6 P2 K1 61.0(7) . 2_666 ?
S6 P2 P1 117.8(6) . . ?
S6 P2 P3 118.0(7) . . ?
S6 P2 Se5 114.0(7) . . ?
K4 P9 Fe05 126.592(15) 2_666 . ?
P8 P9 Fe05 89.761(17) . . ?
P8 P9 K4 83.282(15) . 2_666 ?
P10 P9 Fe05 62.363(15) . . ?
P10 P9 K4 67.857(15) . 2_666 ?
P10 P9 P8 102.88(2) . . ?
P8 P7 Fe05 89.728(17) . . ?
P6 P7 Fe05 63.421(16) . . ?
P6 P7 P8 102.36(2) . . ?
P2 P3 Fe04 88.936(17) . . ?
P4 P3 Fe04 63.362(16) . . ?
P4 P3 P2 102.85(2) . . ?
P12 P11 Fe06 88.862(18) . . ?
P15 P11 Fe06 62.965(16) . . ?
P15 P11 P12 104.15(2) . . ?
K5 P14 Fe06 135.597(16) . . ?
P13 P14 Fe06 61.624(15) . . ?
P13 P14 K5 78.959(16) . . ?
P15 P14 Fe06 62.231(16) . . ?
P15 P14 K5 113.253(19) . . ?
P15 P14 P13 103.74(2) . . ?
K3 P6 Fe05 137.567(16) 2_666 . ?
P7 P6 Fe05 61.758(15) . . ?
P7 P6 K3 81.425(16) . 2_666 ?
P10 P6 Fe05 61.463(15) . . ?
P10 P6 K3 112.768(18) . 2_666 ?
P10 P6 P7 103.46(2) . . ?
K4 P10 Fe05 133.112(16) 2_666 . ?
P9 P10 Fe05 62.225(15) . . ?
P9 P10 K4 75.090(16) . 2_666 ?
P6 P10 Fe05 63.006(16) . . ?
P6 P10 K4 113.228(19) . 2_666 ?
P6 P10 P9 103.52(2) . . ?
K1 P5 Fe04 137.879(17) 1_664 . ?
P1 P5 Fe04 62.184(15) . . ?
P1 P5 K1 80.921(17) . 1_664 ?
P4 P5 Fe04 62.748(16) . . ?
P4 P5 K1 112.01(2) . 1_664 ?
P4 P5 P1 103.87(2) . . ?
K6 P15 Fe06 135.445(17) . . ?
P11 P15 Fe06 62.124(16) . . ?
P11 P15 K6 81.790(17) . . ?
P14 P15 Fe06 62.342(16) . . ?
P14 P15 K6 106.152(19) . . ?
P14 P15 P11 103.43(2) . . ?
K6 P4 Fe04 135.463(17) . . ?
P3 P4 Fe04 61.704(16) . . ?
P3 P4 K6 81.727(17) . . ?
P5 P4 Fe04 61.834(16) . . ?
P5 P4 K6 108.01(2) . . ?
P5 P4 P3 103.57(2) . . ?
K6 O12 K1 95.59(3) 1_446 . ?
C48 O12 K1 97.68(9) . . ?
C48 O12 K6 136.09(10) . 1_446 ?
C47 O12 K1 105.72(9) . . ?
C47 O12 K6 106.11(10) . 1_446 ?
C47 O12 C48 110.10(13) . . ?
C49 O11 K1 118.87(10) . . ?
C50 O11 K1 122.45(11) . . ?
C50 O11 C49 112.29(14) . . ?
K6 O2 K5 98.46(4) . . ?
C01M O2 K5 99.58(10) . . ?
C01M O2 K6 113.45(10) . . ?
C01O O2 K5 127.21(11) . . ?
C01O O2 K6 105.58(10) . . ?
C01O O2 C01M 112.07(13) . . ?
C36 O6 K3 125.44(10) . . ?
C35 O6 K3 106.73(11) . . ?
C35 O6 C36 111.14(15) . . ?
K3 O8 K2 99.79(4) . . ?
C39 O8 K2 95.38(10) . . ?
C39 O8 K3 116.49(10) . . ?
C40 O8 K2 131.12(12) . . ?
C40 O8 K3 104.01(10) . . ?
C40 O8 C39 110.58(14) . . ?
K5 O4 K4 93.67(4) . . ?
C31 O4 K4 112.06(10) . . ?
C31 O4 K5 111.95(10) . . ?
C32 O4 K4 116.48(12) . . ?
C32 O4 K5 111.24(11) . . ?
C32 O4 C31 110.48(16) . . ?
C41 O7 K3 119.88(11) . . ?
C42 O7 K3 115.37(13) . . ?
C42 O7 C41 112.09(16) . . ?
C01P O1 K6 115.69(10) . . ?
C01Q O1 K6 121.08(10) . . ?
C01Q O1 C01P 111.85(14) . . ?
K3 O5 K4 102.65(4) . . ?
C38 O5 K4 118.17(11) . . ?
C38 O5 K3 105.97(11) . . ?
C37 O5 K4 107.60(12) . . ?
C37 O5 K3 109.31(11) . . ?
C37 O5 C38 112.45(15) . . ?
C45 O9 K2 119.29(12) . . ?
C46 O9 K2 116.18(13) . . ?
C46 O9 C45 112.01(19) . . ?
C33 O3 K5 114.14(11) . . ?
C34 O3 K5 120.30(13) . . ?
C34 O3 C33 110.88(17) . . ?
K2 O10 K1 91.25(4) . . ?
C44 O10 K1 135.16(13) . . ?
C44 O10 K2 101.77(12) . . ?
C43 O10 K1 105.50(11) . . ?
C43 O10 K2 106.33(11) . . ?
C43 O10 C44 111.35(17) . . ?
C13 C14 Fe05 70.00(9) . . ?
C15 C14 Fe05 69.42(9) . . ?
C15 C14 C13 107.73(15) . . ?
C19 C14 Fe05 127.71(12) . . ?
C19 C14 C13 125.54(16) . . ?
C19 C14 C15 126.69(16) . . ?
C3 C2 Fe04 68.89(9) . . ?
C1 C2 Fe04 70.62(9) . . ?
C1 C2 C3 108.03(14) . . ?
C9 C2 Fe04 126.66(12) . . ?
C9 C2 C3 125.58(15) . . ?
C9 C2 C1 126.38(17) . . ?
C2 C3 Fe04 70.83(9) . . ?
C4 C3 Fe04 69.96(9) . . ?
C4 C3 C2 107.89(14) . . ?
C8 C3 Fe04 125.69(12) . . ?
C8 C3 C2 125.91(15) . . ?
C8 C3 C4 126.19(17) . . ?
C2 C1 Fe04 69.57(9) . . ?
C5 C1 Fe04 69.34(10) . . ?
C5 C1 C2 108.15(15) . . ?
C10 C1 Fe04 128.20(13) . . ?
C10 C1 C2 126.61(17) . . ?
C10 C1 C5 125.22(16) . . ?
C14 C13 Fe05 69.55(9) . . ?
C12 C13 Fe05 70.79(9) . . ?
C12 C13 C14 107.80(15) . . ?
C20 C13 Fe05 125.79(12) . . ?
C20 C13 C14 127.02(17) . . ?
C20 C13 C12 125.17(16) . . ?
C3 C4 Fe04 69.53(9) . . ?
C5 C4 Fe04 70.33(10) . . ?
C5 C4 C3 107.82(15) . . ?
C7 C4 Fe04 126.69(14) . . ?
C7 C4 C3 126.36(18) . . ?
C7 C4 C5 125.80(17) . . ?
C12 C16 Fe05 70.62(9) . . ?
C15 C16 Fe05 69.08(9) . . ?
C15 C16 C12 107.97(15) . . ?
C17 C16 Fe05 126.59(12) . . ?
C17 C16 C12 125.96(17) . . ?
C17 C16 C15 126.07(17) . . ?
C13 C12 Fe05 69.35(9) . . ?
C16 C12 Fe05 69.60(9) . . ?
C16 C12 C13 108.47(15) . . ?
C11 C12 Fe05 129.24(13) . . ?
C11 C12 C13 125.10(17) . . ?
C11 C12 C16 126.36(18) . . ?
H48a C48 O12 109.76(9) . . ?
H48b C48 O12 109.76(9) . . ?
H48b C48 H48a 108.2 . . ?
C49 C48 O12 109.55(14) . . ?
C49 C48 H48a 109.76(9) . . ?
C49 C48 H48b 109.76(10) . . ?
C1 C5 Fe04 70.91(9) . . ?
C4 C5 Fe04 69.32(9) . . ?
C4 C5 C1 108.11(14) . . ?
C6 C5 Fe04 127.77(13) . . ?
C6 C5 C1 125.39(19) . . ?
C6 C5 C4 126.44(19) . . ?
H47a C47 O12 109.5 . . ?
H47b C47 O12 109.5 . . ?
H47b C47 H47a 109.5 . . ?
H47c C47 O12 109.5 . . ?
H47c C47 H47a 109.5 . . ?
H47c C47 H47b 109.5 . . ?
C48 C49 O11 108.89(13) . . ?
H49a C49 O11 109.91(9) . . ?
H49a C49 C48 109.91(9) . . ?
H49b C49 O11 109.91(10) . . ?
H49b C49 C48 109.91(10) . . ?
H49b C49 H49a 108.3 . . ?
C14 C15 Fe05 70.10(9) . . ?
C16 C15 Fe05 70.64(9) . . ?
C16 C15 C14 108.02(14) . . ?
C18 C15 Fe05 126.53(11) . . ?
C18 C15 C14 126.56(16) . . ?
C18 C15 C16 125.38(16) . . ?
C23 C24 Fe06 70.73(10) . . ?
C25 C24 Fe06 70.00(10) . . ?
C25 C24 C23 107.53(17) . . ?
C27 C24 Fe06 125.99(13) . . ?
C27 C24 C23 126.19(19) . . ?
C27 C24 C25 126.3(2) . . ?
H19a C19 C14 109.5 . . ?
H19b C19 C14 109.5 . . ?
H19b C19 H19a 109.5 . . ?
H19c C19 C14 109.5 . . ?
H19c C19 H19a 109.5 . . ?
H19c C19 H19b 109.5 . . ?
H01a C01M O2 109.5 . . ?
H01b C01M O2 109.5 . . ?
H01b C01M H01a 109.5 . . ?
H01c C01M O2 109.5 . . ?
H01c C01M H01a 109.5 . . ?
H01c C01M H01b 109.5 . . ?
H39a C39 O8 109.5 . . ?
H39b C39 O8 109.5 . . ?
H39b C39 H39a 109.5 . . ?
H39c C39 O8 109.5 . . ?
H39c C39 H39a 109.5 . . ?
H39c C39 H39b 109.5 . . ?
H01d C01O O2 110.07(10) . . ?
H01e C01O O2 110.07(9) . . ?
H01e C01O H01d 108.4 . . ?
C01Q C01O O2 108.17(15) . . ?
C01Q C01O H01d 110.07(11) . . ?
C01Q C01O H01e 110.07(9) . . ?
H01f C01P O1 109.5 . . ?
H01g C01P O1 109.5 . . ?
H01g C01P H01f 109.5 . . ?
H01h C01P O1 109.5 . . ?
H01h C01P H01f 109.5 . . ?
H01h C01P H01g 109.5 . . ?
C01O C01Q O1 108.72(14) . . ?
H01i C01Q O1 109.94(10) . . ?
H01i C01Q C01O 109.94(11) . . ?
H01j C01Q O1 109.94(9) . . ?
H01j C01Q C01O 109.94(10) . . ?
H01j C01Q H01i 108.3 . . ?
H18a C18 C15 109.5 . . ?
H18b C18 C15 109.5 . . ?
H18b C18 H18a 109.5 . . ?
H18c C18 C15 109.5 . . ?
H18c C18 H18a 109.5 . . ?
H18c C18 H18b 109.5 . . ?
H31a C31 O4 109.5 . . ?
H31b C31 O4 109.5 . . ?
H31b C31 H31a 109.5 . . ?
H31c C31 O4 109.5 . . ?
H31c C31 H31a 109.5 . . ?
H31c C31 H31b 109.5 . . ?
H17a C17 C16 109.5 . . ?
H17b C17 C16 109.5 . . ?
H17b C17 H17a 109.5 . . ?
H17c C17 C16 109.5 . . ?
H17c C17 H17a 109.5 . . ?
H17c C17 H17b 109.5 . . ?
H36a C36 O6 109.95(10) . . ?
H36b C36 O6 109.95(9) . . ?
H36b C36 H36a 108.3 . . ?
C37 C36 O6 108.69(16) . . ?
C37 C36 H36a 109.95(11) . . ?
C37 C36 H36b 109.95(10) . . ?
C24 C23 Fe06 68.88(9) . . ?
C22 C23 Fe06 70.63(11) . . ?
C22 C23 C24 108.14(17) . . ?
C28 C23 Fe06 127.37(14) . . ?
C28 C23 C24 126.2(2) . . ?
C28 C23 C22 125.6(2) . . ?
C22 C21 Fe06 70.89(11) . . ?
C25 C21 Fe06 69.15(10) . . ?
C25 C21 C22 108.48(18) . . ?
C30 C21 Fe06 127.71(14) . . ?
C30 C21 C22 125.4(3) . . ?
C30 C21 C25 126.1(3) . . ?
C23 C22 Fe06 69.68(10) . . ?
C21 C22 Fe06 69.84(11) . . ?
C21 C22 C23 108.30(19) . . ?
C29 C22 Fe06 128.58(15) . . ?
C29 C22 C23 126.1(3) . . ?
C29 C22 C21 125.5(2) . . ?
H9a C9 C2 109.5 . . ?
H9b C9 C2 109.5 . . ?
H9b C9 H9a 109.5 . . ?
H9c C9 C2 109.5 . . ?
H9c C9 H9a 109.5 . . ?
H9c C9 H9b 109.5 . . ?
H32a C32 O4 109.73(11) . . ?
H32b C32 O4 109.73(10) . . ?
H32b C32 H32a 108.2 . . ?
C33 C32 O4 109.71(17) . . ?
C33 C32 H32a 109.73(12) . . ?
C33 C32 H32b 109.73(11) . . ?
H8a C8 C3 109.5 . . ?
H8b C8 C3 109.5 . . ?
H8b C8 H8a 109.5 . . ?
H8c C8 C3 109.5 . . ?
H8c C8 H8a 109.5 . . ?
H8c C8 H8b 109.5 . . ?
H20a C20 C13 109.5 . . ?
H20b C20 C13 109.5 . . ?
H20b C20 H20a 109.5 . . ?
H20c C20 C13 109.5 . . ?
H20c C20 H20a 109.5 . . ?
H20c C20 H20b 109.5 . . ?
H35a C35 O6 109.5 . . ?
H35b C35 O6 109.5 . . ?
H35b C35 H35a 109.5 . . ?
H35c C35 O6 109.5 . . ?
H35c C35 H35a 109.5 . . ?
H35c C35 H35b 109.5 . . ?
C24 C25 Fe06 69.54(10) . . ?
C21 C25 Fe06 70.46(11) . . ?
C21 C25 C24 107.54(18) . . ?
C26 C25 Fe06 126.60(15) . . ?
C26 C25 C24 126.6(2) . . ?
C26 C25 C21 125.8(2) . . ?
H41a C41 O7 109.73(11) . . ?
H41b C41 O7 109.73(10) . . ?
H41b C41 H41a 108.2 . . ?
C40 C41 O7 109.67(16) . . ?
C40 C41 H41a 109.73(12) . . ?
C40 C41 H41b 109.73(11) . . ?
H38a C38 O5 109.5 . . ?
H38b C38 O5 109.5 . . ?
H38b C38 H38a 109.5 . . ?
H38c C38 O5 109.5 . . ?
H38c C38 H38a 109.5 . . ?
H38c C38 H38b 109.5 . . ?
C32 C33 O3 110.19(17) . . ?
H33a C33 O3 109.62(12) . . ?
H33a C33 C32 109.62(12) . . ?
H33b C33 O3 109.62(10) . . ?
H33b C33 C32 109.62(10) . . ?
H33b C33 H33a 108.1 . . ?
C33 H33a K4 131.36(4) . . ?
H10a C10 C1 109.5 . . ?
H10b C10 C1 109.5 . . ?
H10b C10 H10a 109.5 . . ?
H10c C10 C1 109.5 . . ?
H10c C10 H10a 109.5 . . ?
H10c C10 H10b 109.5 . . ?
C36 C37 O5 109.58(15) . . ?
H37a C37 O5 109.75(10) . . ?
H37a C37 C36 109.75(11) . . ?
H37b C37 O5 109.75(11) . . ?
H37b C37 C36 109.75(11) . . ?
H37b C37 H37a 108.2 . . ?
C41 C40 O8 110.16(16) . . ?
H40a C40 O8 109.63(11) . . ?
H40a C40 C41 109.63(12) . . ?
H40b C40 O8 109.63(10) . . ?
H40b C40 C41 109.63(11) . . ?
H40b C40 H40a 108.1 . . ?
H50a C50 O11 109.5 . . ?
H50b C50 O11 109.5 . . ?
H50b C50 H50a 109.5 . . ?
H50c C50 O11 109.5 . . ?
H50c C50 H50a 109.5 . . ?
H50c C50 H50b 109.5 . . ?
H44a C44 O10 109.90(11) . . ?
H44b C44 O10 109.90(12) . . ?
H44b C44 H44a 108.3 . . ?
C45 C44 O10 108.91(19) . . ?
C45 C44 H44a 109.90(12) . . ?
C45 C44 H44b 109.90(14) . . ?
H7a C7 C4 109.5 . . ?
H7b C7 C4 109.5 . . ?
H7b C7 H7a 109.5 . . ?
H7c C7 C4 109.5 . . ?
H7c C7 H7a 109.5 . . ?
H7c C7 H7b 109.5 . . ?
H11a C11 C12 109.5 . . ?
H11b C11 C12 109.5 . . ?
H11b C11 H11a 109.5 . . ?
H11c C11 C12 109.5 . . ?
H11c C11 H11a 109.5 . . ?
H11c C11 H11b 109.5 . . ?
C44 C45 O9 109.24(18) . . ?
H45a C45 O9 109.83(11) . . ?
H45a C45 C44 109.83(12) . . ?
H45b C45 O9 109.83(13) . . ?
H45b C45 C44 109.83(14) . . ?
H45b C45 H45a 108.3 . . ?
H43a C43 O10 109.5 . . ?
H43b C43 O10 109.5 . . ?
H43b C43 H43a 109.5 . . ?
H43c C43 O10 109.5 . . ?
H43c C43 H43a 109.5 . . ?
H43c C43 H43b 109.5 . . ?
H42a C42 O7 109.5 . . ?
H42b C42 O7 109.5 . . ?
H42b C42 H42a 109.5 . . ?
H42c C42 O7 109.5 . . ?
H42c C42 H42a 109.5 . . ?
H42c C42 H42b 109.5 . . ?
H27a C27 C24 109.5 . . ?
H27b C27 C24 109.5 . . ?
H27b C27 H27a 109.5 . . ?
H27c C27 C24 109.5 . . ?
H27c C27 H27a 109.5 . . ?
H27c C27 H27b 109.5 . . ?
H6a C6 C5 109.5 . . ?
H6b C6 C5 109.5 . . ?
H6b C6 H6a 109.5 . . ?
H6c C6 C5 109.5 . . ?
H6c C6 H6a 109.5 . . ?
H6c C6 H6b 109.5 . . ?
H34a C34 O3 109.5 . . ?
H34b C34 O3 109.5 . . ?
H34b C34 H34a 109.5 . . ?
H34c C34 O3 109.5 . . ?
H34c C34 H34a 109.5 . . ?
H34c C34 H34b 109.5 . . ?
H46a C46 O9 109.5 . . ?
H46b C46 O9 109.5 . . ?
H46b C46 H46a 109.5 . . ?
H46c C46 O9 109.5 . . ?
H46c C46 H46a 109.5 . . ?
H46c C46 H46b 109.5 . . ?
H28a C28 C23 109.5 . . ?
H28b C28 C23 109.5 . . ?
H28b C28 H28a 109.5 . . ?
H28c C28 C23 109.5 . . ?
H28c C28 H28a 109.5 . . ?
H28c C28 H28b 109.5 . . ?
H26a C26 C25 109.5 . . ?
H26b C26 C25 109.5 . . ?
H26b C26 H26a 109.5 . . ?
H26c C26 C25 109.5 . . ?
H26c C26 H26a 109.5 . . ?
H26c C26 H26b 109.5 . . ?
H29a C29 C22 109.5 . . ?
H29b C29 C22 109.5 . . ?
H29b C29 H29a 109.5 . . ?
H29c C29 C22 109.5 . . ?
H29c C29 H29a 109.5 . . ?
H29c C29 H29b 109.5 . . ?
H30a C30 C21 109.5 . . ?
H30b C30 C21 109.5 . . ?
H30b C30 H30a 109.5 . . ?
H30c C30 C21 109.5 . . ?
H30c C30 H30a 109.5 . . ?
H30c C30 H30b 109.5 . . ?
K2 Se5 K1 80.65(12) 2_666 2_666 ?
P2 Se5 K1 77.21(12) . 2_666 ?
P2 Se5 K2 80.37(15) . 2_666 ?
K3 Se4 K2 86.5(2) 2_666 2_666 ?
P12 Se4 K2 79.0(2) . 2_666 ?
P12 Se4 K3 83.4(3) . 2_666 ?
K5 Se1 K4 80.9(3) . . ?
P8 Se1 K4 81.4(3) . . ?
P8 Se1 K5 83.5(3) . . ?
K2 S6 K1 82.5(5) 2_666 2_666 ?
K2 S6 K1 172.5(9) 2_666 1_664 ?
K6 S6 K1 175.2(9) . 2_666 ?
K6 S6 K1 88.0(6) . 1_664 ?
K6 S6 K2 94.4(6) . 2_666 ?
P2 S6 K1 83.5(7) . 2_666 ?
P2 S6 K1 93.2(8) . 1_664 ?
P2 S6 K2 79.4(8) . 2_666 ?
P2 S6 K6 99.6(9) . . ?
K5 S3 K2 174.0(5) . 2_666 ?
K3 S3 K2 84.1(4) 2_666 2_666 ?
K3 S3 K5 97.3(4) 2_666 . ?
K6 S3 K2 91.9(4) . 2_666 ?
K6 S3 K5 87.0(4) . . ?
K6 S3 K3 174.7(5) . 2_666 ?
P12 S3 K2 77.5(5) . 2_666 ?
P12 S3 K5 96.7(5) . . ?
P12 S3 K3 84.4(5) . 2_666 ?
P12 S3 K6 98.2(6) . . ?
K5 S2 K4 164.2(4) . 2_666 ?
K5 S2 K4 76.9(3) . . ?
K3 S2 K4 99.0(3) 2_666 2_666 ?
K3 S2 K4 170.4(4) 2_666 . ?
K3 S2 K5 94.8(3) 2_666 . ?
P8 S2 K4 91.8(4) . 2_666 ?
P8 S2 K4 81.6(4) . . ?
P8 S2 K5 77.9(4) . . ?
P8 S2 K3 101.6(5) . 2_666 ?

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
Fe04 C2 C3 C4 60.43(10) . . . . ?
Fe04 C2 C3 C8 -120.73(11) . . . . ?
Fe04 C2 C1 C5 -58.78(10) . . . . ?
Fe04 C2 C1 C10 123.05(11) . . . . ?
Fe04 C3 C2 C1 -60.02(10) . . . . ?
Fe04 C3 C2 C9 120.71(10) . . . . ?
Fe04 C3 C4 C5 60.17(11) . . . . ?
Fe04 C3 C4 C7 -121.14(12) . . . . ?
Fe04 C1 C2 C3 58.94(10) . . . . ?
Fe04 C1 C2 C9 -121.80(10) . . . . ?
Fe04 C1 C5 C4 -59.58(11) . . . . ?
Fe04 C1 C5 C6 123.31(11) . . . . ?
Fe04 C4 C3 C2 -60.99(10) . . . . ?
Fe04 C4 C3 C8 120.17(11) . . . . ?
Fe04 C4 C5 C1 60.58(10) . . . . ?
Fe04 C4 C5 C6 -122.35(11) . . . . ?
Fe04 C5 C1 C2 58.92(10) . . . . ?
Fe04 C5 C1 C10 -122.88(11) . . . . ?
Fe04 C5 C4 C3 -59.67(10) . . . . ?
Fe04 C5 C4 C7 121.63(12) . . . . ?
Fe05 C14 C13 C12 -60.75(10) . . . . ?
Fe05 C14 C13 C20 120.04(10) . . . . ?
Fe05 C14 C15 C16 60.76(10) . . . . ?
Fe05 C14 C15 C18 -121.31(10) . . . . ?
Fe05 C13 C14 C15 59.39(10) . . . . ?
Fe05 C13 C14 C19 -122.68(10) . . . . ?
Fe05 C13 C12 C16 -58.76(10) . . . . ?
Fe05 C13 C12 C11 124.15(11) . . . . ?
Fe05 C16 C12 C13 58.61(10) . . . . ?
Fe05 C16 C12 C11 -124.34(11) . . . . ?
Fe05 C16 C15 C14 -60.42(10) . . . . ?
Fe05 C16 C15 C18 121.62(10) . . . . ?
Fe05 C12 C13 C14 59.96(10) . . . . ?
Fe05 C12 C13 C20 -120.81(10) . . . . ?
Fe05 C12 C16 C15 -59.20(10) . . . . ?
Fe05 C12 C16 C17 121.70(11) . . . . ?
Fe05 C15 C14 C13 -59.76(10) . . . . ?
Fe05 C15 C14 C19 122.34(10) . . . . ?
Fe05 C15 C16 C12 60.16(10) . . . . ?
Fe05 C15 C16 C17 -120.73(11) . . . . ?
Fe06 C24 C23 C22 -59.96(11) . . . . ?
Fe06 C24 C23 C28 121.57(12) . . . . ?
Fe06 C24 C25 C21 60.51(11) . . . . ?
Fe06 C24 C25 C26 -121.04(14) . . . . ?
Fe06 C23 C24 C25 60.64(11) . . . . ?
Fe06 C23 C24 C27 -121.04(12) . . . . ?
Fe06 C23 C22 C21 -59.37(12) . . . . ?
Fe06 C23 C22 C29 123.57(13) . . . . ?
Fe06 C21 C22 C23 59.26(11) . . . . ?
Fe06 C21 C22 C29 -123.65(14) . . . . ?
Fe06 C21 C25 C24 -59.92(11) . . . . ?
Fe06 C21 C25 C26 121.61(14) . . . . ?
Fe06 C22 C23 C24 58.87(11) . . . . ?
Fe06 C22 C23 C28 -122.65(12) . . . . ?
Fe06 C22 C21 C25 -59.13(11) . . . . ?
Fe06 C22 C21 C30 123.22(12) . . . . ?
Fe06 C25 C24 C23 -61.10(11) . . . . ?
Fe06 C25 C24 C27 120.58(12) . . . . ?
Fe06 C25 C21 C22 60.21(12) . . . . ?
Fe06 C25 C21 C30 -122.16(12) . . . . ?
K4 O4 C32 C33 46.18(12) . . . . ?
K4 O5 C37 C36 -63.27(11) . . . . ?
K1 O12 C48 C49 -69.93(9) . . . . ?
K1 O11 C49 C48 -23.85(11) . . . . ?
K1 O10 C44 C45 -36.14(16) . . . . ?
K2 O8 C40 C41 57.33(14) . . . . ?
K2 O9 C45 C44 27.20(13) . . . . ?
K2 O10 C44 C45 67.81(12) . . . . ?
K5 O2 C01O C01Q -50.96(12) . . . . ?
K5 O4 C32 C33 -59.51(11) . . . . ?
K5 O3 C33 C32 -39.99(12) . . . . ?
K3 O6 C36 C37 55.09(12) . . . . ?
K3 O8 C40 C41 -59.44(11) . . . . ?
K3 O7 C41 C40 -37.97(12) . . . . ?
K3 O5 C37 C36 47.50(10) . . . . ?
K6 O12 C48 C49 36.44(13) 1_446 . . . ?
K6 O2 C01O C01Q 62.84(10) . . . . ?
K6 O1 C01Q C01O 31.25(12) . . . . ?
O12 C48 C49 O11 69.52(14) . . . . ?
O2 C01O C01Q O1 -65.02(15) . . . . ?
O6 C36 C37 O5 -67.30(16) . . . . ?
O8 C40 C41 O7 69.25(18) . . . . ?
O4 C32 C33 O3 68.48(17) . . . . ?
O9 C45 C44 O10 -68.2(2) . . . . ?
C14 C13 C12 C16 1.21(14) . . . . ?
C14 C13 C12 C11 -175.89(14) . . . . ?
C14 C15 C16 C12 -0.25(14) . . . . ?
C14 C15 C16 C17 178.85(13) . . . . ?
C2 C3 C4 C5 -0.81(15) . . . . ?
C2 C3 C4 C7 177.87(15) . . . . ?
C2 C1 C5 C4 -0.66(15) . . . . ?
C2 C1 C5 C6 -177.77(14) . . . . ?
C3 C2 C1 C5 0.15(15) . . . . ?
C3 C2 C1 C10 -178.01(14) . . . . ?
C3 C4 C5 C1 0.91(15) . . . . ?
C3 C4 C5 C6 177.98(14) . . . . ?
C1 C2 C3 C4 0.41(14) . . . . ?
C1 C2 C3 C8 179.25(13) . . . . ?
C1 C5 C4 C7 -177.79(15) . . . . ?
C13 C14 C15 C16 0.99(14) . . . . ?
C13 C14 C15 C18 178.93(12) . . . . ?
C13 C12 C16 C15 -0.59(14) . . . . ?
C13 C12 C16 C17 -179.70(13) . . . . ?
C4 C3 C2 C9 -178.86(13) . . . . ?
C4 C5 C1 C10 177.54(14) . . . . ?
C16 C12 C13 C20 -179.56(13) . . . . ?
C16 C15 C14 C19 -176.90(13) . . . . ?
C12 C13 C14 C15 -1.36(14) . . . . ?
C12 C13 C14 C19 176.57(13) . . . . ?
C12 C16 C15 C18 -178.22(13) . . . . ?
C48 C49 O11 C50 -176.51(15) . . . . ?
C5 C1 C2 C9 179.42(13) . . . . ?
C5 C4 C3 C8 -179.65(14) . . . . ?
C47 O12 C48 C49 -179.84(14) . . . . ?
C15 C14 C13 C20 179.43(13) . . . . ?
C15 C16 C12 C11 176.46(14) . . . . ?
C24 C23 C22 C21 -0.50(16) . . . . ?
C24 C23 C22 C29 -177.56(16) . . . . ?
C24 C25 C21 C22 0.29(16) . . . . ?
C24 C25 C21 C30 177.92(15) . . . . ?
C19 C14 C13 C20 -2.6(2) . . . . ?
C19 C14 C15 C18 1.0(2) . . . . ?
C01M O2 C01O C01Q -173.19(15) . . . . ?
C39 O8 C40 C41 174.77(16) . . . . ?
C01O C01Q O1 C01P 173.16(15) . . . . ?
C18 C15 C16 C17 0.9(2) . . . . ?
C31 O4 C32 C33 175.52(15) . . . . ?
C17 C16 C12 C11 -2.6(2) . . . . ?
C36 C37 O5 C38 164.90(16) . . . . ?
C23 C24 C25 C21 -0.59(15) . . . . ?
C23 C24 C25 C26 177.86(16) . . . . ?
C23 C22 C21 C25 0.13(16) . . . . ?
C23 C22 C21 C30 -177.52(15) . . . . ?
C21 C22 C23 C28 177.98(15) . . . . ?
C21 C25 C24 C27 -178.91(15) . . . . ?
C22 C23 C24 C25 0.68(16) . . . . ?
C22 C23 C24 C27 179.00(15) . . . . ?
C22 C21 C25 C26 -178.17(16) . . . . ?
C9 C2 C3 C8 -0.0(2) . . . . ?
C9 C2 C1 C10 1.3(2) . . . . ?
C32 C33 O3 C34 -179.69(17) . . . . ?
C8 C3 C4 C7 -1.0(2) . . . . ?
C20 C13 C12 C11 3.3(2) . . . . ?
C35 O6 C36 C37 -174.07(16) . . . . ?
C25 C24 C23 C28 -177.79(15) . . . . ?
C25 C21 C22 C29 177.21(16) . . . . ?
C10 C1 C5 C6 0.4(2) . . . . ?
C40 C41 O7 C42 -178.01(19) . . . . ?
C44 C45 O9 C46 167.78(19) . . . . ?
C7 C4 C5 C6 -0.7(2) . . . . ?
C45 C44 O10 C43 -179.25(18) . . . . ?
C27 C24 C23 C28 0.5(2) . . . . ?
C27 C24 C25 C26 -0.5(2) . . . . ?
C28 C23 C22 C29 0.9(2) . . . . ?
C26 C25 C21 C30 -0.5(3) . . . . ?
C29 C22 C21 C30 -0.4(3) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.536
_oxdiff_exptl_absorpt_empirical_full_min 0.669
####################################################################### 
# 
# 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_1_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2479897'
loop_
_audit_author_name
_audit_author_address
'Manfred Scheer'
;University of Regensburg
Germany
;
_audit_update_record             
;
2025-11-06 deposited with the CCDC.	2025-11-12 downloaded from the CCDC.
;
_audit_creation_date             2025-08-10
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_chemical_formula_moiety         'C18 H35 Fe K2 O4 P5 Se'
_chemical_formula_sum            'C18 H35 Fe K2 O4 P5 Se'
_chemical_formula_weight         683.346
_chemical_oxdiff_formula         C7.2H14Fe0.4K0.8O1.6P2Se0.4
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.01788 0.00908 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Fe -1.13125 3.15233 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
K 0.38695 1.06752 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
O 0.04960 0.03234 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
P 0.29730 0.43501 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Se -0.78781 1.13964 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   13.97112(7)
_cell_length_b                   8.23327(4)
_cell_length_c                   25.98608(13)
_cell_angle_alpha                90
_cell_angle_beta                 95.6651(5)
_cell_angle_gamma                90
_cell_volume                     2974.53(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    40386
_cell_measurement_temperature    123
_cell_measurement_theta_max      66.6190
_cell_measurement_theta_min      4.4220
_exptl_absorpt_coefficient_mu    10.705
_exptl_absorpt_correction_T_max  0.489
_exptl_absorpt_correction_T_min  0.262
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark brown'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_description       block
_exptl_crystal_F_000             1397.124
_exptl_crystal_size_max          0.1924
_exptl_crystal_size_mid          0.1193
_exptl_crystal_size_min          0.098
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_av_unetI/netI     0.0134
_diffrn_reflns_Laue_measured_fraction_full 0.9981
_diffrn_reflns_Laue_measured_fraction_max 0.9981
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            71326
_diffrn_reflns_point_group_measured_fraction_full 0.9981
_diffrn_reflns_point_group_measured_fraction_max 0.9981
_diffrn_reflns_theta_full        66.8194
_diffrn_reflns_theta_max         66.82
_diffrn_reflns_theta_min         4.90
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2548
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.9981
_diffrn_measured_fraction_theta_max 0.9981
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -76.00  -24.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.5337  125.0000   90.0000 52

#__ type_ start__ end____ width___ exp.time_
  2 omega   -3.00   92.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       41.5337 -125.0000   60.0000 95

#__ type_ start__ end____ width___ exp.time_
  3 omega   84.00  125.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       41.5337   87.0000  -57.0000 41

#__ type_ start__ end____ width___ exp.time_
  4 omega   58.00   84.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -95.0000    0.0000 26

#__ type_ start__ end____ width___ exp.time_
  5 omega   87.00  113.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -77.0000   90.0000 26

#__ type_ start__ end____ width___ exp.time_
  6 omega   10.00   36.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -95.0000   60.0000 26

#__ type_ start__ end____ width___ exp.time_
  7 omega   10.00   44.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -95.0000    0.0000 34

#__ type_ start__ end____ width___ exp.time_
  8 omega   10.00   89.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -15.0000 -150.0000 79

#__ type_ start__ end____ width___ exp.time_
  9 omega  114.00  154.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -15.0000 -150.0000 40

#__ type_ start__ end____ width___ exp.time_
 10 omega   15.00   64.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -77.0000   90.0000 49

#__ type_ start__ end____ width___ exp.time_
 11 omega   53.00   89.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000 -111.0000  150.0000 36

#__ type_ start__ end____ width___ exp.time_
 12 omega   39.00   83.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -95.0000   60.0000 44

#__ type_ start__ end____ width___ exp.time_
 13 omega   38.00   69.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -95.0000 -120.0000 31

#__ type_ start__ end____ width___ exp.time_
 14 omega   20.00   46.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000 -111.0000  150.0000 26

#__ type_ start__ end____ width___ exp.time_
 15 omega  144.00  170.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   77.0000  150.0000 26

#__ type_ start__ end____ width___ exp.time_
 16 omega   25.00   51.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -30.0000    0.0000 26

#__ type_ start__ end____ width___ exp.time_
 17 omega   35.00   72.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -45.0000 -120.0000 37

#__ type_ start__ end____ width___ exp.time_
 18 omega   14.00   83.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -95.0000  -30.0000 69

#__ type_ start__ end____ width___ exp.time_
 19 omega   63.00  125.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   77.0000  150.0000 62

#__ type_ start__ end____ width___ exp.time_
 20 omega -115.00  -12.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.5337  -57.0000   60.0000 103

#__ type_ start__ end____ width___ exp.time_
 21 omega -115.00  -12.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.5337  -57.0000  -90.0000 103

#__ type_ start__ end____ width___ exp.time_
 22 omega -120.00   -8.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.5337  -77.0000   30.0000 112

#__ type_ start__ end____ width___ exp.time_
 23 omega -120.00   -8.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.5337  -77.0000 -180.0000 112

#__ type_ start__ end____ width___ exp.time_
 24 omega   60.00  172.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   77.0000 -180.0000 112

#__ type_ start__ end____ width___ exp.time_
 25 omega   16.00   69.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -30.0000   90.0000 53

#__ type_ start__ end____ width___ exp.time_
 26 omega   63.00  171.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   30.0000  -90.0000 108

#__ type_ start__ end____ width___ exp.time_
 27 omega    9.00  133.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -93.0000  -93.0941 124

#__ type_ start__ end____ width___ exp.time_
 28 omega   65.00  168.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   51.0000   -1.9666 103

#__ type_ start__ end____ width___ exp.time_
 29 omega   60.00  172.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   77.0000  -60.0000 112

#__ type_ start__ end____ width___ exp.time_
 30 omega   63.00  168.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   61.0000  120.0000 105

#__ type_ start__ end____ width___ exp.time_
 31 omega   60.00  172.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   77.0000 -120.0000 112

#__ type_ start__ end____ width___ exp.time_
 32 omega   60.00  172.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   77.0000    0.0000 112

#__ type_ start__ end____ width___ exp.time_
 33 omega    8.00  131.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -89.0000   79.8395 123

#__ type_ start__ end____ width___ exp.time_
 34 omega   61.00  170.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   71.0000   79.5698 109

#__ type_ start__ end____ width___ exp.time_
 35 omega   63.00  168.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   61.0000   60.0000 105

#__ type_ start__ end____ width___ exp.time_
 36 omega -120.00   -8.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.5337  -77.0000 -120.0000 112

#__ type_ start__ end____ width___ exp.time_
 37 omega  -32.00   71.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       41.5337  -57.0000  -90.0000 103

#__ type_ start__ end____ width___ exp.time_
 38 omega   15.00  117.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       41.5337   38.0000   30.0000 102

#__ type_ start__ end____ width___ exp.time_
 39 omega   15.00  117.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       41.5337   38.0000 -120.0000 102

#__ type_ start__ end____ width___ exp.time_
 40 omega   17.00  126.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -72.0000  -56.4137 109

#__ type_ start__ end____ width___ exp.time_
 41 omega   10.00   84.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -95.0000 -150.0000 74

#__ type_ start__ end____ width___ exp.time_
 42 omega   19.00   77.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -45.0000  -60.0000 58

#__ type_ start__ end____ width___ exp.time_
 43 omega   60.00  172.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   77.0000  -30.0000 112

#__ type_ start__ end____ width___ exp.time_
 44 omega   60.00  172.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   77.0000  -90.0000 112

#__ type_ start__ end____ width___ exp.time_
 45 omega   60.00  172.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   77.0000   30.0000 112

#__ type_ start__ end____ width___ exp.time_
 46 omega   60.00  172.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   77.0000 -150.0000 112

#__ type_ start__ end____ width___ exp.time_
 47 omega    9.00  133.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -92.0000  176.2451 124

#__ type_ start__ end____ width___ exp.time_
 48 omega   60.00   98.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   77.0000  150.0000 38

#__ type_ start__ end____ width___ exp.time_
 49 omega   63.00  168.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   61.0000  150.0000 105
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0952184000
_diffrn_orient_matrix_UB_12      0.0287683000
_diffrn_orient_matrix_UB_13      -0.0238557000
_diffrn_orient_matrix_UB_21      -0.0380644000
_diffrn_orient_matrix_UB_22      -0.0997638000
_diffrn_orient_matrix_UB_23      -0.0478656000
_diffrn_orient_matrix_UB_31      -0.0419660000
_diffrn_orient_matrix_UB_32      0.1556859000
_diffrn_orient_matrix_UB_33      -0.0262473000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              16
_reflns_limit_h_min              -16
_reflns_limit_k_max              9
_reflns_limit_k_min              0
_reflns_limit_l_max              30
_reflns_limit_l_min              0
_reflns_number_gt                5148
_reflns_number_total             5277
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-alpha (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.1876
_refine_diff_density_min         -0.1346
_refine_diff_density_rms         0.0332
_refine_ls_d_res_high            0.8386
_refine_ls_d_res_low             9.0337
_refine_ls_goodness_of_fit_ref   1.0982
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     625
_refine_ls_number_reflns         5277
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0129
_refine_ls_R_factor_gt           0.0122
_refine_ls_restrained_S_all      1.0982
_refine_ls_shift/su_max          0.0010
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0139P)²+0.2881P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0283
_refine_ls_wR_factor_ref         0.0286
_olex2_refinement_description    
;
;
_olex2_refine_details            
;
Refinement using NoSpherA2, an implementation of
NOn-SPHERical Atom-form-factors in Olex2.
Please cite:
F. Kleemiss et al. Chem. Sci. DOI 10.1039/D0SC05526C - 2021
NoSpherA2 implementation of HAR makes use of
tailor-made aspherical atomic form factors calculated
on-the-fly from a Hirshfeld-partitioned electron density (ED) - not from
spherical-atom form factors.

The ED is calculated from a gaussian basis set single determinant SCF
wavefunction - either Hartree-Fock or DFT using selected funtionals
- for a fragment of the crystal.
This fragment can be embedded in an electrostatic crystal field by employing cluster charges
or modelled using implicit solvation models, depending on the software used.
The following options were used:
   SOFTWARE:       ORCA 5.0
   PARTITIONING:   NoSpherA2
   INT ACCURACY:   Normal
   METHOD:         r2SCAN
   BASIS SET:      def2-TZVP
   CHARGE:         3
   MULTIPLICITY:   1
   DATE:           2025-08-10_21-57-12
;
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_refinement_flags_posn
Se1 Se 0.989672(7) 0.140188(12) 0.721553(4) 0.01756(3) Uani 1.000000 .
Fe1 Fe 0.705199(10) 0.368142(17) 0.603707(5) 0.01368(4) Uani 1.000000 .
K2 K 0.856057(15) 0.34843(2) 0.790329(8) 0.01968(5) Uani 1.000000 .
K1 K 0.823140(15) -0.14479(3) 0.728377(8) 0.02137(5) Uani 1.000000 .
P1 P 0.906018(17) 0.24069(3) 0.650114(9) 0.01963(6) Uani 1.000000 .
P2 P 0.83768(5) 0.47665(9) 0.65179(3) 0.02728(6) Uani 1.000000 .
P5 P 0.77015(2) 0.12259(3) 0.629939(11) 0.02835(7) Uani 1.000000 .
P4 P 0.66007(5) 0.22002(12) 0.67331(3) 0.04500(10) Uani 1.000000 .
P3 P 0.70478(6) 0.46410(11) 0.68697(3) 0.04388(10) Uani 1.000000 .
O2 O 0.79998(5) 0.03294(9) 0.82156(3) 0.02313(15) Uani 1.000000 .
O4 O 0.90284(5) 0.37285(9) 0.89811(3) 0.02504(16) Uani 1.000000 .
O1 O 0.64493(5) -0.13349(9) 0.76748(3) 0.02669(16) Uani 1.000000 .
O3 O 0.73884(5) 0.52552(10) 0.84756(3) 0.02707(16) Uani 1.000000 .
C5 C 0.72441(7) 0.38192(12) 0.52648(4) 0.01772(19) Uani 1.000000 .
C4 C 0.64337(7) 0.27916(12) 0.53320(3) 0.01748(19) Uani 1.000000 .
C1 C 0.70274(7) 0.54086(12) 0.54479(3) 0.01866(19) Uani 1.000000 .
C3 C 0.57306(7) 0.37433(12) 0.55611(3) 0.0183(2) Uani 1.000000 .
C2 C 0.61000(7) 0.53521(12) 0.56352(3) 0.0193(2) Uani 1.000000 .
C13 C 0.71422(8) -0.00649(17) 0.84375(4) 0.0280(2) Uani 1.000000 .
H13a H 0.7210(10) -0.1254(19) 0.8623(6) 0.050(4) Uani 1.000000 .
H13b H 0.7031(10) 0.077(2) 0.8751(5) 0.052(4) Uani 1.000000 .
C16 C 0.75821(8) 0.52137(18) 0.90183(4) 0.0287(2) Uani 1.000000 .
H16a H 0.7252(11) 0.6261(18) 0.9196(5) 0.053(4) Uani 1.000000 .
H16b H 0.7259(10) 0.4129(19) 0.9173(5) 0.044(4) Uani 1.000000 .
C10 C 0.81273(9) 0.33481(18) 0.50196(5) 0.0282(2) Uani 1.000000 .
H10a H 0.8731(11) 0.406(2) 0.5171(6) 0.066(5) Uani 1.000000 .
H10b H 0.8310(11) 0.212(2) 0.5099(6) 0.063(5) Uani 1.000000 .
H10c H 0.8033(11) 0.346(2) 0.4603(5) 0.063(5) Uani 1.000000 .
C12 C 0.63157(8) -0.00506(16) 0.80206(4) 0.0262(2) Uani 1.000000 .
H12a H 0.6287(10) 0.1112(16) 0.7822(5) 0.042(3) Uani 1.000000 .
H12b H 0.5644(10) -0.0230(19) 0.8194(5) 0.051(4) Uani 1.000000 .
C14 C 0.88370(8) -0.00812(16) 0.85461(5) 0.0271(2) Uani 1.000000 .
H14a H 0.9450(10) 0.0306(17) 0.8367(5) 0.046(4) Uani 1.000000 .
H14b H 0.8838(9) 0.056(2) 0.8912(5) 0.049(4) Uani 1.000000 .
H14c H 0.8862(11) -0.1379(18) 0.8611(6) 0.056(4) Uani 1.000000 .
C17 C 0.86518(9) 0.51908(15) 0.91599(5) 0.0285(2) Uani 1.000000 .
H17a H 0.8790(10) 0.5265(19) 0.9583(6) 0.054(4) Uani 1.000000 .
H17b H 0.9005(11) 0.6211(17) 0.9004(6) 0.054(4) Uani 1.000000 .
C9 C 0.63227(10) 0.10539(14) 0.51711(5) 0.0263(2) Uani 1.000000 .
H9a H 0.7022(12) 0.0450(17) 0.5176(6) 0.059(4) Uani 1.000000 .
H9b H 0.5921(13) 0.0378(19) 0.5430(6) 0.065(5) Uani 1.000000 .
H9c H 0.5954(12) 0.0926(18) 0.4785(5) 0.053(4) Uani 1.000000 .
C8 C 0.47573(8) 0.3187(2) 0.56760(5) 0.0299(3) Uani 1.000000 .
H8a H 0.4722(13) 0.194(3) 0.5705(8) 0.085(6) Uani 1.000000 .
H8b H 0.4581(11) 0.360(2) 0.6043(6) 0.077(6) Uani 1.000000 .
H8c H 0.4214(12) 0.362(3) 0.5396(7) 0.100(8) Uani 1.000000 .
C15 C 0.63916(8) 0.51301(18) 0.83165(5) 0.0308(2) Uani 1.000000 .
H15a H 0.6305(10) 0.513(2) 0.7900(6) 0.065(5) Uani 1.000000 .
H15b H 0.6106(11) 0.400(2) 0.8454(6) 0.062(5) Uani 1.000000 .
H15c H 0.5998(10) 0.6153(19) 0.8460(7) 0.061(5) Uani 1.000000 .
C6 C 0.76335(10) 0.68921(15) 0.54123(5) 0.0300(2) Uani 1.000000 .
H6a H 0.7582(13) 0.7716(18) 0.5742(6) 0.065(5) Uani 1.000000 .
H6b H 0.8376(12) 0.6557(19) 0.5394(6) 0.061(5) Uani 1.000000 .
H6c H 0.7403(12) 0.7555(18) 0.5051(6) 0.066(5) Uani 1.000000 .
C18 C 1.00075(9) 0.35075(19) 0.91689(6) 0.0344(3) Uani 1.000000 .
H18a H 1.0279(10) 0.241(2) 0.9001(6) 0.061(5) Uani 1.000000 .
H18b H 1.0420(11) 0.454(2) 0.9085(7) 0.078(5) Uani 1.000000 .
H18c H 1.0075(11) 0.335(2) 0.9591(6) 0.063(5) Uani 1.000000 .
C7 C 0.55773(10) 0.67544(17) 0.58423(5) 0.0326(3) Uani 1.000000 .
H7a H 0.5143(12) 0.6374(19) 0.6156(7) 0.063(5) Uani 1.000000 .
H7b H 0.6067(14) 0.7671(19) 0.6000(7) 0.068(5) Uani 1.000000 .
H7c H 0.5121(15) 0.732(2) 0.5535(6) 0.096(7) Uani 1.000000 .
C11 C 0.56186(9) -0.15932(19) 0.73243(5) 0.0333(3) Uani 1.000000 .
H11a H 0.5463(11) -0.050(2) 0.7075(6) 0.060(4) Uani 1.000000 .
H11b H 0.5753(11) -0.260(2) 0.7072(6) 0.065(5) Uani 1.000000 .
H11c H 0.5001(11) -0.186(2) 0.7541(6) 0.066(5) Uani 1.000000 .

loop_
_atom_site_anharm_GC_C_label
_atom_site_anharm_GC_C_111
_atom_site_anharm_GC_C_112
_atom_site_anharm_GC_C_113
_atom_site_anharm_GC_C_122
_atom_site_anharm_GC_C_123
_atom_site_anharm_GC_C_133
_atom_site_anharm_GC_C_222
_atom_site_anharm_GC_C_223
_atom_site_anharm_GC_C_233
_atom_site_anharm_GC_C_333
P2 -0.00000077(12) -0.00000028(12) 0.00000023(3) -0.0000000(2) 0.00000016(5)
-0.000000047(19) 0.0000002(10) -0.00000000(16) -0.00000008(4) -0.00000001(2)
P4 0.00000005(13) 0.00000000(15) -0.00000001(4) 0.0000003(3) 0.00000012(5)
0.000000043(17) -0.0000067(9) -0.00000229(13) -0.00000061(3) -0.000000142(17)
P3 -0.00000034(6) -0.00000164(7) -0.000000118(16) -0.00000574(12)
-0.00000015(2) 0.000000029(8) -0.0000167(4) -0.00000007(6) 0.000000069(15)
-0.000000006(7)


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
Se1 K2 3.2058(2) . ?
Se1 K2 3.2623(2) 2_746 ?
Se1 K1 3.3158(2) 2_756 ?
Se1 K1 3.3213(2) . ?
Se1 P1 2.2513(3) . ?
Fe1 P2 2.3084(7) . ?
Fe1 P5 2.2920(3) . ?
Fe1 P4 2.3198(8) . ?
Fe1 P3 2.3039(7) . ?
Fe1 C5 2.0541(9) . ?
Fe1 C4 2.0802(9) . ?
Fe1 C1 2.0874(9) . ?
Fe1 C3 2.1189(9) . ?
Fe1 C2 2.1160(9) . ?
K2 K1 4.4796(3) 1_565 ?
K2 K1 4.3757(3) . ?
K2 K1 4.5561(3) 2_756 ?
K2 P2 3.7360(7) . ?
K2 P3 3.3864(7) . ?
K2 O2 2.8539(7) . ?
K2 O4 2.8198(7) . ?
K2 O3 2.7388(7) . ?
K2 C14 3.3808(13) . ?
K2 H14a 3.090(14) . ?
K1 P2 3.7143(8) 1_545 ?
K1 P5 3.4005(3) . ?
K1 P3 3.7296(9) 1_545 ?
K1 O2 2.8746(7) . ?
K1 O1 2.7821(7) . ?
K1 C14 3.4922(13) . ?
P1 P2 2.1670(8) . ?
P1 P5 2.1511(4) . ?
P2 P3 2.1515(11) . ?
P5 P4 2.1498(9) . ?
P4 P3 2.1239(13) . ?
O2 C13 1.4177(13) . ?
O2 C14 1.4220(13) . ?
O4 C17 1.4107(14) . ?
O4 C18 1.4180(14) . ?
O1 C12 1.4118(14) . ?
O1 C11 1.4188(14) . ?
O3 C16 1.4099(13) . ?
O3 C15 1.4168(13) . ?
C5 C4 1.4378(13) . ?
C5 C1 1.4349(14) . ?
C5 C10 1.4947(14) . ?
C4 C3 1.4313(13) . ?
C4 C9 1.4943(14) . ?
C1 C2 1.4292(14) . ?
C1 C6 1.4943(15) . ?
C3 C2 1.4277(14) . ?
C3 C8 1.4926(14) . ?
C2 C7 1.4944(15) . ?
C13 H13a 1.092(15) . ?
C13 H13b 1.087(14) . ?
C13 C12 1.5034(15) . ?
C16 H16a 1.101(13) . ?
C16 H16b 1.094(15) . ?
C16 C17 1.5036(16) . ?
C10 H10a 1.070(16) . ?
C10 H10b 1.061(17) . ?
C10 H10c 1.081(14) . ?
C12 H12a 1.087(14) . ?
C12 H12b 1.090(13) . ?
C14 H14a 1.064(14) . ?
C14 H14b 1.087(14) . ?
C14 H14c 1.081(14) . ?
C17 H17a 1.098(14) . ?
C17 H17b 1.073(15) . ?
C9 H9a 1.095(16) . ?
C9 H9b 1.073(16) . ?
C9 H9c 1.087(14) . ?
C8 H8a 1.03(2) . ?
C8 H8b 1.064(14) . ?
C8 H8c 1.061(16) . ?
C15 H15a 1.076(16) . ?
C15 H15b 1.085(16) . ?
C15 H15c 1.092(14) . ?
C6 H6a 1.101(15) . ?
C6 H6b 1.079(17) . ?
C6 H6c 1.106(15) . ?
C18 H18a 1.088(16) . ?
C18 H18b 1.063(17) . ?
C18 H18c 1.100(16) . ?
C7 H7a 1.108(15) . ?
C7 H7b 1.072(18) . ?
C7 H7c 1.078(16) . ?
C11 H11a 1.119(16) . ?
C11 H11b 1.084(17) . ?
C11 H11c 1.097(14) . ?

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
K1 Se1 K2 84.175(6) . . ?
K1 Se1 K2 88.614(6) 2_756 . ?
K1 Se1 K2 85.837(6) 2_756 2_746 ?
K1 Se1 K2 87.577(6) . 2_746 ?
P1 Se1 K2 88.835(8) . . ?
P1 Se1 K2 119.121(8) . 2_746 ?
P1 Se1 K1 89.673(8) . . ?
P1 Se1 K1 116.902(8) . 2_756 ?
P5 Fe1 P2 84.701(19) . . ?
P4 Fe1 P2 92.67(3) . . ?
P4 Fe1 P5 55.57(2) . . ?
P3 Fe1 P2 55.61(3) . . ?
P3 Fe1 P5 93.49(2) . . ?
P3 Fe1 P4 54.69(3) . . ?
C5 Fe1 P2 109.41(3) . . ?
C5 Fe1 P5 104.67(3) . . ?
C5 Fe1 P4 149.62(4) . . ?
C5 Fe1 P3 155.69(4) . . ?
C4 Fe1 P2 148.66(3) . . ?
C4 Fe1 P5 93.96(3) . . ?
C4 Fe1 P4 112.36(3) . . ?
C4 Fe1 P3 155.31(3) . . ?
C4 Fe1 C5 40.70(4) . . ?
C1 Fe1 P2 95.03(3) . . ?
C1 Fe1 P5 142.79(3) . . ?
C1 Fe1 P4 160.73(3) . . ?
C1 Fe1 P3 116.99(3) . . ?
C1 Fe1 C5 40.53(4) . . ?
C1 Fe1 C4 67.58(4) . . ?
C3 Fe1 P2 155.85(3) . . ?
C3 Fe1 P5 119.43(3) . . ?
C3 Fe1 P4 100.34(3) . . ?
C3 Fe1 P3 117.20(3) . . ?
C3 Fe1 C5 67.58(4) . . ?
C3 Fe1 C4 39.85(4) . . ?
C3 Fe1 C1 66.74(4) . . ?
C2 Fe1 P2 116.55(3) . . ?
C2 Fe1 P5 158.64(3) . . ?
C2 Fe1 P4 121.37(3) . . ?
C2 Fe1 P3 100.42(3) . . ?
C2 Fe1 C5 67.56(4) . . ?
C2 Fe1 C4 66.93(4) . . ?
C2 Fe1 C1 39.75(4) . . ?
C2 Fe1 C3 39.40(4) . . ?
K1 K2 Se1 49.035(4) . . ?
K1 K2 Se1 47.583(4) 1_565 2_756 ?
K1 K2 Se1 134.023(6) . 2_756 ?
K1 K2 Se1 110.034(6) 1_565 . ?
K1 K2 Se1 46.683(4) 2_756 . ?
K1 K2 Se1 46.748(4) 2_756 2_756 ?
P2 K2 Se1 66.568(12) . . ?
P2 K2 Se1 71.575(12) . 2_756 ?
P2 K2 K1 85.008(12) . . ?
P2 K2 K1 52.818(12) . 1_565 ?
P2 K2 K1 82.443(12) . 2_756 ?
P3 K2 Se1 93.464(13) . . ?
P3 K2 Se1 94.836(17) . 2_756 ?
P3 K2 K1 86.244(15) . . ?
P3 K2 K1 54.486(16) . 1_565 ?
P3 K2 K1 117.095(15) . 2_756 ?
P3 K2 P2 34.725(18) . . ?
O2 K2 Se1 82.129(15) . . ?
O2 K2 Se1 154.102(15) . 2_756 ?
O2 K2 K1 40.371(14) . . ?
O2 K2 K1 158.219(15) . 1_565 ?
O2 K2 K1 110.003(15) . 2_756 ?
O2 K2 P2 122.444(19) . . ?
O2 K2 P3 108.31(2) . . ?
O4 K2 Se1 120.084(16) . . ?
O4 K2 Se1 87.191(15) . 2_756 ?
O4 K2 K1 115.929(16) . . ?
O4 K2 K1 107.221(16) . 1_565 ?
O4 K2 K1 88.344(15) . 2_756 ?
O4 K2 P2 157.537(19) . . ?
O4 K2 P3 146.42(2) . . ?
O4 K2 O2 79.96(2) . . ?
O3 K2 Se1 178.833(17) . . ?
O3 K2 Se1 95.479(17) . 2_756 ?
O3 K2 K1 130.321(17) . . ?
O3 K2 K1 69.734(16) . 1_565 ?
O3 K2 K1 134.323(17) . 2_756 ?
O3 K2 P2 112.64(2) . . ?
O3 K2 P3 85.48(2) . . ?
O3 K2 O2 97.73(2) . . ?
O3 K2 O4 60.99(2) . . ?
C14 K2 Se1 76.51(2) . . ?
C14 K2 Se1 129.93(2) . 2_756 ?
C14 K2 K1 51.59(2) . . ?
C14 K2 K1 171.50(2) . 1_565 ?
C14 K2 K1 89.87(2) . 2_756 ?
C14 K2 P2 135.65(3) . . ?
C14 K2 P3 131.92(3) . . ?
C14 K2 O2 24.55(2) . . ?
C14 K2 O4 64.35(3) . . ?
C14 K2 O3 103.84(3) . . ?
H14a K2 Se1 62.0(3) . . ?
H14a K2 Se1 114.6(3) . 2_756 ?
H14a K2 K1 51.8(2) . . ?
H14a K2 K1 162.2(3) . 1_565 ?
H14a K2 K1 71.9(3) . 2_756 ?
H14a K2 P2 127.0(3) . . ?
H14a K2 P3 138.0(2) . . ?
H14a K2 O2 39.6(3) . . ?
H14a K2 O4 68.2(3) . . ?
H14a K2 O3 118.6(3) . . ?
H14a K2 C14 18.2(3) . . ?
K2 K1 Se1 46.790(4) . . ?
K2 K1 Se1 45.675(4) 2_746 . ?
K2 K1 Se1 107.514(6) . 2_746 ?
K2 K1 Se1 44.703(4) 2_746 2_746 ?
K2 K1 Se1 46.580(4) 1_545 2_746 ?
K2 K1 Se1 129.019(6) 1_545 . ?
P2 K1 Se1 119.244(13) 1_545 . ?
P2 K1 Se1 71.307(12) 1_545 2_746 ?
P2 K1 K2 165.136(13) 1_545 . ?
P2 K1 K2 53.263(12) 1_545 1_545 ?
P2 K1 K2 79.988(13) 1_545 2_746 ?
P5 K1 Se1 66.682(6) . . ?
P5 K1 Se1 138.203(9) . 2_746 ?
P5 K1 K2 71.528(6) . . ?
P5 K1 K2 151.681(8) . 1_545 ?
P5 K1 K2 94.076(7) . 2_746 ?
P5 K1 P2 99.179(13) . 1_545 ?
P3 K1 Se1 152.560(13) 1_545 . ?
P3 K1 Se1 87.840(12) 1_545 2_746 ?
P3 K1 K2 159.211(13) 1_545 . ?
P3 K1 K2 47.651(12) 1_545 1_545 ?
P3 K1 K2 111.806(12) 1_545 2_746 ?
P3 K1 P2 33.599(17) 1_545 1_545 ?
P3 K1 P5 106.528(13) 1_545 . ?
O2 K1 Se1 79.810(14) . . ?
O2 K1 Se1 95.236(15) . 2_746 ?
O2 K1 K2 40.021(14) . . ?
O2 K1 K2 100.808(15) . 1_545 ?
O2 K1 K2 106.848(14) . 2_746 ?
O2 K1 P2 153.523(19) . 1_545 ?
O2 K1 P5 105.655(16) . . ?
O2 K1 P3 126.794(19) . 1_545 ?
O1 K1 Se1 130.751(17) . . ?
O1 K1 Se1 125.039(17) . 2_746 ?
O1 K1 K2 164.723(17) . 2_746 ?
O1 K1 K2 84.257(16) . . ?
O1 K1 K2 87.920(16) . 1_545 ?
O1 K1 P2 108.79(2) . 1_545 ?
O1 K1 P5 96.713(17) . . ?
O1 K1 P3 75.343(19) . 1_545 ?
O1 K1 O2 59.74(2) . . ?
C14 K1 Se1 73.53(2) . . ?
C14 K1 Se1 72.23(2) . 2_746 ?
C14 K1 K2 49.34(2) . . ?
C14 K1 K2 87.47(2) . 1_545 ?
C14 K1 K2 87.39(2) . 2_746 ?
C14 K1 P2 138.83(2) . 1_545 ?
C14 K1 P5 120.84(2) . . ?
C14 K1 P3 127.49(3) . 1_545 ?
C14 K1 O2 23.32(2) . . ?
C14 K1 O1 77.80(3) . . ?
P2 P1 Se1 120.45(2) . . ?
P5 P1 Se1 114.118(13) . . ?
P5 P1 P2 91.73(2) . . ?
K2 P2 Fe1 112.79(3) . . ?
K1 P2 Fe1 122.10(3) 1_565 . ?
K1 P2 K2 73.919(14) 1_565 . ?
P1 P2 Fe1 88.48(3) . . ?
P1 P2 K2 77.15(2) . . ?
P1 P2 K1 144.15(3) . 1_565 ?
P3 P2 Fe1 62.09(3) . . ?
P3 P2 K2 63.71(3) . . ?
P3 P2 K1 73.59(3) . 1_565 ?
P3 P2 P1 111.46(4) . . ?
K1 P5 Fe1 147.686(13) . . ?
P1 P5 Fe1 89.295(12) . . ?
P1 P5 K1 89.310(11) . . ?
P4 P5 Fe1 62.87(2) . . ?
P4 P5 K1 87.77(2) . . ?
P4 P5 P1 111.30(3) . . ?
P5 P4 Fe1 61.56(2) . . ?
P3 P4 Fe1 62.28(3) . . ?
P3 P4 P5 103.11(4) . . ?
K2 P3 Fe1 126.10(3) . . ?
K1 P3 Fe1 121.66(3) 1_565 . ?
K1 P3 K2 77.863(17) 1_565 . ?
P2 P3 Fe1 62.30(3) . . ?
P2 P3 K2 81.56(3) . . ?
P2 P3 K1 72.81(3) . 1_565 ?
P4 P3 Fe1 63.04(3) . . ?
P4 P3 K2 90.96(3) . . ?
P4 P3 K1 168.48(4) . 1_565 ?
P4 P3 P2 103.09(4) . . ?
K1 O2 K2 99.61(2) . . ?
C13 O2 K2 126.22(7) . . ?
C13 O2 K1 113.33(6) . . ?
C14 O2 K2 98.95(6) . . ?
C14 O2 K1 103.51(6) . . ?
C14 O2 C13 112.19(8) . . ?
C17 O4 K2 109.30(6) . . ?
C18 O4 K2 116.98(7) . . ?
C18 O4 C17 112.01(9) . . ?
C12 O1 K1 115.90(6) . . ?
C11 O1 K1 117.73(7) . . ?
C11 O1 C12 111.70(9) . . ?
C16 O3 K2 117.66(6) . . ?
C15 O3 K2 115.21(7) . . ?
C15 O3 C16 112.11(9) . . ?
C4 C5 Fe1 70.63(5) . . ?
C1 C5 Fe1 70.98(5) . . ?
C1 C5 C4 107.57(8) . . ?
C10 C5 Fe1 126.52(8) . . ?
C10 C5 C4 126.32(9) . . ?
C10 C5 C1 126.02(9) . . ?
C5 C4 Fe1 68.68(5) . . ?
C3 C4 Fe1 71.54(5) . . ?
C3 C4 C5 108.03(8) . . ?
C9 C4 Fe1 127.32(7) . . ?
C9 C4 C5 126.20(9) . . ?
C9 C4 C3 125.73(9) . . ?
C5 C1 Fe1 68.48(5) . . ?
C2 C1 Fe1 71.20(5) . . ?
C2 C1 C5 108.14(8) . . ?
C6 C1 Fe1 129.33(7) . . ?
C6 C1 C5 125.84(10) . . ?
C6 C1 C2 125.88(10) . . ?
C4 C3 Fe1 68.62(5) . . ?
C2 C3 Fe1 70.19(5) . . ?
C2 C3 C4 108.07(8) . . ?
C8 C3 Fe1 129.37(7) . . ?
C8 C3 C4 126.26(10) . . ?
C8 C3 C2 125.58(10) . . ?
C1 C2 Fe1 69.05(5) . . ?
C3 C2 Fe1 70.41(5) . . ?
C3 C2 C1 108.18(8) . . ?
C7 C2 Fe1 129.06(7) . . ?
C7 C2 C1 126.10(10) . . ?
C7 C2 C3 125.62(10) . . ?
H13a C13 O2 110.2(7) . . ?
H13b C13 O2 110.4(8) . . ?
H13b C13 H13a 104.4(11) . . ?
C12 C13 O2 108.96(9) . . ?
C12 C13 H13a 110.6(8) . . ?
C12 C13 H13b 112.2(8) . . ?
H16a C16 O3 110.7(7) . . ?
H16b C16 O3 109.9(7) . . ?
H16b C16 H16a 106.3(11) . . ?
C17 C16 O3 109.45(9) . . ?
C17 C16 H16a 110.8(8) . . ?
C17 C16 H16b 109.6(7) . . ?
H10a C10 C5 110.8(8) . . ?
H10b C10 C5 111.0(8) . . ?
H10b C10 H10a 106.7(13) . . ?
H10c C10 C5 112.4(8) . . ?
H10c C10 H10a 109.6(12) . . ?
H10c C10 H10b 106.2(12) . . ?
C13 C12 O1 108.20(9) . . ?
H12a C12 O1 111.0(7) . . ?
H12a C12 C13 109.9(8) . . ?
H12b C12 O1 109.5(8) . . ?
H12b C12 C13 109.4(7) . . ?
H12b C12 H12a 108.8(11) . . ?
K1 C14 K2 79.07(3) . . ?
O2 C14 K2 56.50(5) . . ?
O2 C14 K1 53.17(5) . . ?
H14a C14 K2 65.2(7) . . ?
H14a C14 K1 79.4(7) . . ?
H14a C14 O2 108.3(7) . . ?
H14b C14 K2 90.2(8) . . ?
H14b C14 K1 163.2(7) . . ?
H14b C14 O2 110.1(7) . . ?
H14b C14 H14a 107.9(11) . . ?
H14c C14 K2 159.2(8) . . ?
H14c C14 K1 80.1(8) . . ?
H14c C14 O2 109.9(8) . . ?
H14c C14 H14a 110.4(12) . . ?
H14c C14 H14b 110.2(12) . . ?
C14 H14a K2 96.6(8) . . ?
C16 C17 O4 108.91(10) . . ?
H17a C17 O4 110.0(8) . . ?
H17a C17 C16 108.4(8) . . ?
H17b C17 O4 110.1(8) . . ?
H17b C17 C16 112.4(8) . . ?
H17b C17 H17a 107.0(11) . . ?
H9a C9 C4 111.4(8) . . ?
H9b C9 C4 111.5(8) . . ?
H9b C9 H9a 106.2(12) . . ?
H9c C9 C4 112.2(8) . . ?
H9c C9 H9a 107.9(12) . . ?
H9c C9 H9b 107.4(12) . . ?
H8a C8 C3 111.8(10) . . ?
H8b C8 C3 112.3(9) . . ?
H8b C8 H8a 103.4(15) . . ?
H8c C8 C3 111.3(9) . . ?
H8c C8 H8a 110.5(16) . . ?
H8c C8 H8b 107.2(15) . . ?
H15a C15 O3 107.6(8) . . ?
H15b C15 O3 110.4(8) . . ?
H15b C15 H15a 108.9(13) . . ?
H15c C15 O3 111.0(8) . . ?
H15c C15 H15a 109.4(12) . . ?
H15c C15 H15b 109.5(12) . . ?
H6a C6 C1 112.0(9) . . ?
H6b C6 C1 110.3(8) . . ?
H6b C6 H6a 109.2(13) . . ?
H6c C6 C1 109.7(8) . . ?
H6c C6 H6a 108.7(12) . . ?
H6c C6 H6b 106.8(13) . . ?
H18a C18 O4 109.3(8) . . ?
H18b C18 O4 110.5(9) . . ?
H18b C18 H18a 111.5(13) . . ?
H18c C18 O4 110.0(8) . . ?
H18c C18 H18a 107.8(12) . . ?
H18c C18 H18b 107.6(13) . . ?
H7a C7 C2 111.6(7) . . ?
H7b C7 C2 111.4(9) . . ?
H7b C7 H7a 107.1(13) . . ?
H7c C7 C2 110.0(9) . . ?
H7c C7 H7a 109.9(14) . . ?
H7c C7 H7b 106.7(15) . . ?
H11a C11 O1 110.5(8) . . ?
H11b C11 O1 108.8(8) . . ?
H11b C11 H11a 107.6(13) . . ?
H11c C11 O1 109.6(9) . . ?
H11c C11 H11a 109.8(12) . . ?
H11c C11 H11b 110.5(13) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 C5 C4 C3 61.02(6) . . . . ?
Fe1 C5 C4 C9 -121.38(7) . . . . ?
Fe1 C5 C1 C2 -60.42(6) . . . . ?
Fe1 C5 C1 C6 123.75(7) . . . . ?
Fe1 C4 C5 C1 -61.73(6) . . . . ?
Fe1 C4 C5 C10 121.63(7) . . . . ?
Fe1 C4 C3 C2 59.29(6) . . . . ?
Fe1 C4 C3 C8 -123.89(7) . . . . ?
Fe1 C1 C5 C4 61.50(6) . . . . ?
Fe1 C1 C5 C10 -121.85(7) . . . . ?
Fe1 C1 C2 C3 -59.76(6) . . . . ?
Fe1 C1 C2 C7 123.78(7) . . . . ?
Fe1 C3 C4 C5 -59.22(6) . . . . ?
Fe1 C3 C4 C9 123.17(6) . . . . ?
Fe1 C3 C2 C1 58.91(6) . . . . ?
Fe1 C3 C2 C7 -124.60(7) . . . . ?
Fe1 C2 C1 C5 58.72(6) . . . . ?
Fe1 C2 C1 C6 -125.45(7) . . . . ?
Fe1 C2 C3 C4 -58.32(6) . . . . ?
Fe1 C2 C3 C8 124.84(7) . . . . ?
K2 O2 C13 C12 75.49(8) . . . . ?
K2 O2 C14 K1 -102.22(8) . . . . ?
K2 O4 C17 C16 57.74(6) . . . . ?
K2 O3 C16 C17 37.60(7) . . . . ?
K2 C14 O2 K1 102.22(3) . . . . ?
K2 C14 O2 C13 -135.25(7) . . . . ?
K1 O2 C13 C12 -47.26(7) . . . . ?
K1 O1 C12 C13 -52.11(7) . . . . ?
K1 C14 O2 C13 122.53(7) . . . . ?
O2 C13 C12 O1 66.45(11) . . . . ?
O4 C17 C16 O3 -65.10(10) . . . . ?
C5 C4 C3 C2 0.08(8) . . . . ?
C5 C4 C3 C8 176.89(8) . . . . ?
C5 C1 C2 C3 -1.04(8) . . . . ?
C5 C1 C2 C7 -177.50(8) . . . . ?
C4 C5 C1 C2 1.08(8) . . . . ?
C4 C5 C1 C6 -174.75(8) . . . . ?
C4 C3 C2 C1 0.59(8) . . . . ?
C4 C3 C2 C7 177.08(8) . . . . ?
C1 C5 C4 C3 -0.71(8) . . . . ?
C1 C5 C4 C9 176.89(8) . . . . ?
C1 C2 C3 C8 -176.25(8) . . . . ?
C3 C4 C5 C10 -177.35(8) . . . . ?
C3 C2 C1 C6 174.79(8) . . . . ?
C2 C1 C5 C10 177.73(8) . . . . ?
C2 C3 C4 C9 -177.53(8) . . . . ?
C13 C12 O1 C11 169.32(10) . . . . ?
C16 C17 O4 C18 -170.96(10) . . . . ?
C10 C5 C4 C9 0.25(13) . . . . ?
C10 C5 C1 C6 1.90(13) . . . . ?
C12 C13 O2 C14 -164.04(10) . . . . ?
C17 C16 O3 C15 174.66(11) . . . . ?
C9 C4 C3 C8 -0.72(13) . . . . ?
C8 C3 C2 C7 0.23(13) . . . . ?
C6 C1 C2 C7 -1.68(13) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'

_vrf_PLAT230_1                   
;
PROBLEM: Hirshfeld Test Diff for    P4       --P5       .        7.5 s.u.  
RESPONSE: The model included the strong anharmonic motion of the phosphorus 
atoms P2, P3 and P4. This is already reflected in the second-order anisotropic
 displacement parameters of these atoms.
;
