#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:01:52 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179876 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/72/7017258.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7017258
loop_
_publ_author_name
'Gopal, Kandasamy'
'Tuna, Floriana'
'Winpenny, Richard E. P.'
_publ_section_title
;
 Octa- and hexametallic iron(iii)-potassium phosphonate cages.
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12044
_journal_page_last               12047
_journal_paper_doi               10.1039/c1dt10855g
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C54 H112 Fe6 K2 O36 P4'
_chemical_formula_weight         1874.62
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.831(4)
_cell_angle_beta                 91.805(4)
_cell_angle_gamma                95.392(4)
_cell_formula_units_Z            2
_cell_length_a                   13.5243(6)
_cell_length_b                   13.8680(8)
_cell_length_c                   22.6682(12)
_cell_measurement_reflns_used    11249
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.4829
_cell_measurement_theta_min      2.6696
_cell_volume                     4230.0(4)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.31 (release 08-01-2009 CrysAlis171 .NET)
(compiled Jan 8 2009,16:24:04)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.31 (release 08-01-2009 CrysAlis171 .NET)
(compiled Jan 8 2009,16:24:04)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.31 (release 08-01-2009 CrysAlis171 .NET)
(compiled Jan 8 2009,16:24:04)
;
_computing_molecular_graphics    'SHELXTL Version 6.10, Bruker AXS, 2000'
_computing_publication_material  'SHELXTL Version 6.10, Bruker AXS, 2000'
_computing_structure_refinement  'SHELXTL Version 6.10, Bruker AXS, 2000'
_computing_structure_solution    'SHELXTL Version 6.10, Bruker AXS, 2000'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3367
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type
;
Goniometer KM4/Xcalibur, detector: Sapphire2 (large Be window)
;
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_av_sigmaI/netI    0.0916
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            26720
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         4.10
_exptl_absorpt_coefficient_mu    1.255
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78185
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.31 (release 08-01-2009 CrysAlis171 .NET)
(compiled Jan 8 2009,16:24:04)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1956
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.173
_refine_diff_density_min         -0.546
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.928
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     984
_refine_ls_number_reflns         14792
_refine_ls_number_restraints     88
_refine_ls_restrained_S_all      0.936
_refine_ls_R_factor_all          0.0853
_refine_ls_R_factor_gt           0.0484
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0687P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1154
_refine_ls_wR_factor_ref         0.1238
_reflns_number_gt                9289
_reflns_number_total             14792
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10855g.txt
_cod_data_source_block           orepw1288
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7017258
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.79367(5) 0.32913(5) 0.35370(3) 0.01531(16) Uani 1 1 d . A .
Fe2 Fe 0.70941(5) 0.09449(5) 0.31414(3) 0.01588(16) Uani 1 1 d . . .
Fe3 Fe 0.92387(5) 0.14452(5) 0.29952(3) 0.01593(16) Uani 1 1 d . . .
Fe4 Fe 0.85021(5) 0.50634(5) 0.25202(3) 0.01533(16) Uani 1 1 d . . .
Fe5 Fe 0.63548(5) 0.45844(5) 0.26914(3) 0.01399(16) Uani 1 1 d . . .
Fe6 Fe 0.73464(5) 0.21642(5) 0.06096(3) 0.01566(16) Uani 1 1 d . . .
K1 K 0.57897(8) 0.21175(8) 0.18646(4) 0.0206(2) Uani 1 1 d . . .
K2 K 0.93991(8) 0.30620(8) 0.16121(5) 0.0221(2) Uani 1 1 d . . .
P1 P 0.56944(9) 0.26284(9) 0.33582(5) 0.0147(3) Uani 1 1 d . A .
P2 P 1.00344(9) 0.36782(9) 0.30529(5) 0.0174(3) Uani 1 1 d . A .
P3 P 0.79100(9) 0.08442(9) 0.18361(5) 0.0147(3) Uani 1 1 d . A .
P4 P 0.71627(8) 0.42693(9) 0.14004(5) 0.0142(3) Uani 1 1 d . A .
O1 O 0.8054(2) 0.2082(2) 0.31604(13) 0.0147(7) Uani 1 1 d . . .
O2 O 0.7621(2) 0.4089(2) 0.29016(13) 0.0135(7) Uani 1 1 d . . .
O3 O 0.8322(2) 0.0266(2) 0.31883(13) 0.0187(7) Uani 1 1 d . . .
O4 O 0.7266(2) 0.5753(2) 0.25093(13) 0.0151(7) Uani 1 1 d . . .
O5 O 0.8301(3) 0.2569(3) 0.43643(14) 0.0225(8) Uani 1 1 d D . .
O6 O 0.7874(3) 0.4572(3) 0.41072(16) 0.0284(9) Uani 1 1 d D . .
O7 O 0.6533(2) 0.2993(2) 0.37983(13) 0.0163(7) Uani 1 1 d . . .
O8 O 0.5540(2) 0.3367(2) 0.28736(13) 0.0154(7) Uani 1 1 d . A .
O9 O 0.5891(2) 0.1656(2) 0.30781(13) 0.0163(7) Uani 1 1 d . A .
O10 O 0.9379(2) 0.3706(2) 0.35847(13) 0.0191(7) Uani 1 1 d . . .
O11 O 1.0074(2) 0.2652(2) 0.28136(13) 0.0173(7) Uani 1 1 d . A .
O12 O 0.9691(2) 0.4328(2) 0.25618(13) 0.0172(7) Uani 1 1 d . A .
O13 O 0.7051(2) 0.0792(2) 0.22659(13) 0.0157(7) Uani 1 1 d . A .
O14 O 0.8904(2) 0.1197(2) 0.21421(13) 0.0169(7) Uani 1 1 d . A .
O15 O 0.7703(2) 0.1514(2) 0.13266(13) 0.0185(7) Uani 1 1 d . A .
O16 O 0.6315(2) 0.4215(2) 0.18396(13) 0.0149(7) Uani 1 1 d . A .
O17 O 0.8171(2) 0.4537(2) 0.17112(13) 0.0180(7) Uani 1 1 d . A .
O18 O 0.7139(2) 0.3300(2) 0.10774(13) 0.0171(7) Uani 1 1 d . A .
O19 O 0.7080(2) 0.0937(2) 0.40522(14) 0.0227(8) Uani 1 1 d . . .
O20 O 0.6165(2) -0.0302(2) 0.31895(15) 0.0256(8) Uani 1 1 d . . .
O21 O 0.9739(2) 0.1516(2) 0.38627(14) 0.0243(8) Uani 1 1 d . . .
O22 O 1.0403(2) 0.0627(2) 0.28610(14) 0.0223(8) Uani 1 1 d . . .
O23 O 0.8921(2) 0.5839(2) 0.32795(14) 0.0199(7) Uani 1 1 d . . .
O24 O 0.9345(2) 0.6145(2) 0.20980(14) 0.0211(8) Uani 1 1 d . . .
O25 O 0.6235(2) 0.5123(2) 0.35338(13) 0.0183(7) Uani 1 1 d . . .
O26 O 0.5118(2) 0.5268(2) 0.25002(13) 0.0193(7) Uani 1 1 d . . .
O27 O 0.5935(2) 0.1593(2) 0.06779(13) 0.0215(8) Uani 1 1 d . A .
O28 O 0.6902(3) 0.2786(2) -0.01416(14) 0.0261(8) Uani 1 1 d . A .
O29 O 0.7585(2) 0.1028(2) 0.00848(14) 0.0217(8) Uani 1 1 d . . .
O30 O 0.8745(2) 0.2678(2) 0.04656(14) 0.0233(8) Uani 1 1 d . A .
O31A O 0.4168(8) 0.3302(8) 0.1777(5) 0.097(4) Uani 0.627(10) 1 d PU A 1
C49 C 0.3648(6) 0.3804(6) 0.1359(4) 0.038(3) Uani 0.627(10) 1 d PU A 1
H49A H 0.4105 0.4111 0.1088 0.056 Uiso 0.627(10) 1 calc PR A 1
H49B H 0.3306 0.4287 0.1554 0.056 Uiso 0.627(10) 1 calc PR A 1
H49C H 0.3174 0.3359 0.1146 0.056 Uiso 0.627(10) 1 calc PR A 1
O36 O 0.0000 0.5000 0.5000 0.143(7) Uani 0.627(10) 2 d SPU . 1
C54A C 0.090(8) 0.519(10) 0.515(6) 0.95(10) Uani 0.627(10) 1 d PU A 1
H54A H 0.1037 0.5875 0.5211 1.422 Uiso 0.627(10) 1 calc PR A 1
H54B H 0.1303 0.4980 0.4838 1.422 Uiso 0.627(10) 1 calc PR A 1
H54C H 0.1043 0.4858 0.5504 1.422 Uiso 0.627(10) 1 calc PR A 1
O31B O 0.4469(6) 0.3328(6) 0.1418(4) 0.012(3) Uani 0.373(10) 1 d PU A 2
C54B C 0.0465(18) 0.5958(18) 0.4984(10) 0.085(8) Uani 0.373(10) 1 d PU A 2
O32 O 0.4613(3) 0.0377(4) 0.2225(2) 0.0623(13) Uani 1 1 d U A .
O33 O 1.0252(3) 0.4866(3) 0.12049(19) 0.0533(12) Uani 1 1 d U A .
O34 O 1.0729(3) 0.1645(3) 0.1527(2) 0.0543(12) Uani 1 1 d U A .
O35 O 0.6353(3) 0.3085(5) 0.5053(2) 0.0781(17) Uani 1 1 d . . .
H35 H 0.6487 0.3120 0.4703 0.117 Uiso 1 1 calc R . .
C1 C 0.8533(4) -0.0507(4) 0.3540(2) 0.0260(12) Uani 1 1 d . . .
H1A H 0.8592 -0.0297 0.3946 0.039 Uiso 1 1 calc R . .
H1B H 0.9146 -0.0739 0.3425 0.039 Uiso 1 1 calc R . .
H1C H 0.8005 -0.1019 0.3493 0.039 Uiso 1 1 calc R . .
C2 C 0.7140(4) 0.6714(3) 0.2680(2) 0.0219(11) Uani 1 1 d . . .
H2A H 0.6540 0.6905 0.2498 0.033 Uiso 1 1 calc R . .
H2B H 0.7697 0.7136 0.2558 0.033 Uiso 1 1 calc R . .
H2C H 0.7098 0.6755 0.3101 0.033 Uiso 1 1 calc R . .
C3 C 0.4542(3) 0.2441(3) 0.3750(2) 0.0180(11) Uani 1 1 d . . .
C4 C 0.3710(3) 0.2086(4) 0.3301(2) 0.0289(13) Uani 1 1 d . A .
H4A H 0.3087 0.2009 0.3495 0.043 Uiso 1 1 calc R . .
H4B H 0.3848 0.1476 0.3132 0.043 Uiso 1 1 calc R . .
H4C H 0.3673 0.2552 0.2993 0.043 Uiso 1 1 calc R . .
C5 C 0.4334(3) 0.3391(3) 0.4037(2) 0.0217(11) Uani 1 1 d . A .
H5A H 0.4221 0.3853 0.3738 0.033 Uiso 1 1 calc R . .
H5B H 0.4893 0.3632 0.4286 0.033 Uiso 1 1 calc R . .
H5C H 0.3755 0.3288 0.4271 0.033 Uiso 1 1 calc R . .
C6 C 0.4614(4) 0.1666(4) 0.4219(2) 0.0378(15) Uani 1 1 d . A .
H6A H 0.5125 0.1881 0.4507 0.057 Uiso 1 1 calc R . .
H6B H 0.4773 0.1074 0.4035 0.057 Uiso 1 1 calc R . .
H6C H 0.3989 0.1556 0.4408 0.057 Uiso 1 1 calc R . .
C7 C 1.1288(3) 0.4143(4) 0.3283(2) 0.0247(12) Uani 1 1 d . . .
C8 C 1.1991(4) 0.3971(4) 0.2787(2) 0.0346(14) Uani 1 1 d . A .
H8A H 1.1804 0.4319 0.2444 0.052 Uiso 1 1 calc R . .
H8B H 1.1952 0.3291 0.2692 0.052 Uiso 1 1 calc R . .
H8C H 1.2659 0.4194 0.2912 0.052 Uiso 1 1 calc R . .
C9 C 1.1319(4) 0.5212(4) 0.3425(3) 0.0375(14) Uani 1 1 d . A .
H9A H 1.0874 0.5314 0.3737 0.056 Uiso 1 1 calc R . .
H9B H 1.1120 0.5549 0.3081 0.056 Uiso 1 1 calc R . .
H9C H 1.1983 0.5455 0.3548 0.056 Uiso 1 1 calc R . .
C10 C 1.1587(4) 0.3601(4) 0.3834(2) 0.0333(13) Uani 1 1 d . A .
H10A H 1.2243 0.3849 0.3969 0.050 Uiso 1 1 calc R . .
H10B H 1.1580 0.2923 0.3740 0.050 Uiso 1 1 calc R . .
H10C H 1.1126 0.3690 0.4139 0.050 Uiso 1 1 calc R . .
C11 C 0.7985(3) -0.0356(3) 0.1527(2) 0.0164(10) Uani 1 1 d . . .
C12 C 0.8876(4) -0.0334(4) 0.1117(2) 0.0253(12) Uani 1 1 d . A .
H12A H 0.8872 -0.0947 0.0916 0.038 Uiso 1 1 calc R . .
H12B H 0.9483 -0.0207 0.1348 0.038 Uiso 1 1 calc R . .
H12C H 0.8827 0.0168 0.0834 0.038 Uiso 1 1 calc R . .
C13 C 0.7024(4) -0.0674(4) 0.1171(2) 0.0295(13) Uani 1 1 d . A .
H13A H 0.7046 -0.1324 0.1024 0.044 Uiso 1 1 calc R . .
H13B H 0.6958 -0.0247 0.0845 0.044 Uiso 1 1 calc R . .
H13C H 0.6466 -0.0648 0.1420 0.044 Uiso 1 1 calc R . .
C14 C 0.8113(4) -0.1068(4) 0.2019(2) 0.0300(13) Uani 1 1 d . A .
H14A H 0.7560 -0.1073 0.2274 0.045 Uiso 1 1 calc R . .
H14B H 0.8717 -0.0877 0.2242 0.045 Uiso 1 1 calc R . .
H14C H 0.8143 -0.1704 0.1853 0.045 Uiso 1 1 calc R . .
C15 C 0.6967(3) 0.5179(3) 0.0848(2) 0.0183(11) Uani 1 1 d . . .
C16 C 0.5948(4) 0.4954(4) 0.0547(2) 0.0278(12) Uani 1 1 d . A .
H16A H 0.5866 0.5406 0.0236 0.042 Uiso 1 1 calc R . .
H16B H 0.5442 0.5007 0.0830 0.042 Uiso 1 1 calc R . .
H16C H 0.5893 0.4307 0.0384 0.042 Uiso 1 1 calc R . .
C17 C 0.7030(4) 0.6192(4) 0.1134(2) 0.0295(13) Uani 1 1 d . A .
H17A H 0.6927 0.6661 0.0837 0.044 Uiso 1 1 calc R . .
H17B H 0.7674 0.6339 0.1322 0.044 Uiso 1 1 calc R . .
H17C H 0.6528 0.6210 0.1423 0.044 Uiso 1 1 calc R . .
C18 C 0.7770(4) 0.5143(4) 0.0387(2) 0.0289(13) Uani 1 1 d . A .
H18A H 0.7692 0.4526 0.0185 0.043 Uiso 1 1 calc R . .
H18B H 0.8415 0.5232 0.0580 0.043 Uiso 1 1 calc R . .
H18C H 0.7706 0.5648 0.0108 0.043 Uiso 1 1 calc R . .
C19 C 0.6837(4) 0.0571(4) 0.5053(2) 0.0383(15) Uani 1 1 d . . .
H19A H 0.7534 0.0580 0.5150 0.057 Uiso 1 1 calc R . .
H19B H 0.6474 0.0089 0.5282 0.057 Uiso 1 1 calc R . .
H19C H 0.6619 0.1195 0.5140 0.057 Uiso 1 1 calc R . .
C20 C 0.6653(4) 0.0334(4) 0.4404(2) 0.0251(12) Uani 1 1 d . . .
C21 C 0.6043(4) -0.0479(4) 0.4227(2) 0.0299(13) Uani 1 1 d . . .
H21 H 0.5770 -0.0879 0.4517 0.036 Uiso 1 1 calc R . .
C22 C 0.5812(4) -0.0739(4) 0.3635(3) 0.0312(13) Uani 1 1 d . . .
C23 C 0.5067(5) -0.1598(4) 0.3499(3) 0.0573(19) Uani 1 1 d . . .
H23A H 0.4503 -0.1388 0.3286 0.086 Uiso 1 1 calc R . .
H23B H 0.4856 -0.1889 0.3861 0.086 Uiso 1 1 calc R . .
H23C H 0.5368 -0.2063 0.3263 0.086 Uiso 1 1 calc R . .
C24 C 1.0641(4) 0.1394(5) 0.4757(2) 0.0450(16) Uani 1 1 d . . .
H24A H 1.0635 0.2078 0.4828 0.067 Uiso 1 1 calc R . .
H24B H 1.1267 0.1191 0.4892 0.067 Uiso 1 1 calc R . .
H24C H 1.0114 0.1051 0.4966 0.067 Uiso 1 1 calc R . .
C25 C 1.0494(4) 0.1178(4) 0.4108(2) 0.0294(13) Uani 1 1 d . . .
C26 C 1.1150(4) 0.0648(4) 0.3817(2) 0.0316(13) Uani 1 1 d . . .
H26 H 1.1679 0.0440 0.4037 0.038 Uiso 1 1 calc R . .
C27 C 1.1078(4) 0.0401(4) 0.3214(3) 0.0277(13) Uani 1 1 d . . .
C28 C 1.1856(4) -0.0164(4) 0.2952(3) 0.0401(15) Uani 1 1 d . . .
H28A H 1.1547 -0.0635 0.2673 0.060 Uiso 1 1 calc R . .
H28B H 1.2191 -0.0487 0.3261 0.060 Uiso 1 1 calc R . .
H28C H 1.2329 0.0270 0.2756 0.060 Uiso 1 1 calc R . .
C29 C 0.9445(5) 0.7090(4) 0.3959(2) 0.0442(16) Uani 1 1 d . . .
H29A H 0.8787 0.7150 0.4093 0.066 Uiso 1 1 calc R . .
H29B H 0.9814 0.7716 0.3965 0.066 Uiso 1 1 calc R . .
H29C H 0.9773 0.6666 0.4215 0.066 Uiso 1 1 calc R . .
C30 C 0.9385(4) 0.6681(4) 0.3344(2) 0.0268(13) Uani 1 1 d . . .
C31 C 0.9815(4) 0.7217(4) 0.2892(2) 0.0290(13) Uani 1 1 d . . .
H31 H 1.0140 0.7821 0.2991 0.035 Uiso 1 1 calc R . .
C32 C 0.9801(3) 0.6927(3) 0.2304(2) 0.0235(12) Uani 1 1 d . . .
C33 C 1.0360(4) 0.7549(4) 0.1864(2) 0.0342(14) Uani 1 1 d . . .
H33A H 1.0993 0.7311 0.1803 0.051 Uiso 1 1 calc R . .
H33B H 1.0457 0.8205 0.2011 0.051 Uiso 1 1 calc R . .
H33C H 0.9985 0.7528 0.1496 0.051 Uiso 1 1 calc R . .
C34 C 0.5733(4) 0.5876(4) 0.4394(2) 0.0342(14) Uani 1 1 d . . .
H34A H 0.5857 0.5312 0.4615 0.051 Uiso 1 1 calc R . .
H34B H 0.5152 0.6139 0.4536 0.051 Uiso 1 1 calc R . .
H34C H 0.6294 0.6352 0.4441 0.051 Uiso 1 1 calc R . .
C35 C 0.5573(3) 0.5604(3) 0.3753(2) 0.0208(11) Uani 1 1 d . . .
C36 C 0.4751(3) 0.5878(3) 0.3435(2) 0.0224(11) Uani 1 1 d . . .
H36 H 0.4280 0.6179 0.3642 0.027 Uiso 1 1 calc R . .
C37 C 0.4584(3) 0.5735(3) 0.2830(2) 0.0201(11) Uani 1 1 d . . .
C38 C 0.3742(4) 0.6189(4) 0.2536(2) 0.0314(13) Uani 1 1 d . . .
H38A H 0.3994 0.6767 0.2341 0.047 Uiso 1 1 calc R . .
H38B H 0.3280 0.6349 0.2827 0.047 Uiso 1 1 calc R . .
H38C H 0.3410 0.5741 0.2251 0.047 Uiso 1 1 calc R . .
C39 C 0.4301(5) 0.0968(6) 0.0455(3) 0.069(2) Uani 1 1 d U A .
H39A H 0.4427 0.0304 0.0509 0.103 Uiso 1 1 calc R . .
H39B H 0.3804 0.1002 0.0146 0.103 Uiso 1 1 calc R . .
H39C H 0.4071 0.1226 0.0815 0.103 Uiso 1 1 calc R . .
C40 C 0.5238(4) 0.1544(5) 0.0289(2) 0.0405(16) Uani 1 1 d . . .
C41 C 0.5308(4) 0.2007(6) -0.0256(3) 0.058(2) Uani 1 1 d . A .
H41 H 0.4764 0.1901 -0.0518 0.070 Uiso 1 1 calc R . .
C42 C 0.6104(4) 0.2600(4) -0.0437(2) 0.0349(14) Uani 1 1 d . . .
C43 C 0.6052(5) 0.3092(5) -0.1024(2) 0.0524(18) Uani 1 1 d . A .
H43A H 0.6228 0.3775 -0.0969 0.079 Uiso 1 1 calc R . .
H43B H 0.5388 0.2985 -0.1190 0.079 Uiso 1 1 calc R . .
H43C H 0.6506 0.2830 -0.1286 0.079 Uiso 1 1 calc R . .
C44 C 0.8211(4) 0.0043(5) -0.0639(3) 0.0512(19) Uani 1 1 d . . .
H44A H 0.8076 -0.0517 -0.0400 0.077 Uiso 1 1 calc R . .
H44B H 0.8824 0.0000 -0.0835 0.077 Uiso 1 1 calc R . .
H44C H 0.7680 0.0074 -0.0927 0.077 Uiso 1 1 calc R . .
C45 C 0.8292(4) 0.0942(4) -0.0252(2) 0.0272(12) Uani 1 1 d . . .
C46 C 0.9141(4) 0.1598(4) -0.0278(2) 0.0347(14) Uani 1 1 d . A .
H46 H 0.9602 0.1480 -0.0559 0.042 Uiso 1 1 calc R . .
C47 C 0.9347(4) 0.2411(4) 0.0084(2) 0.0317(13) Uani 1 1 d . . .
C48 C 1.0308(4) 0.3006(5) 0.0066(3) 0.055(2) Uani 1 1 d . A .
H48A H 1.0199 0.3679 0.0087 0.083 Uiso 1 1 calc R . .
H48B H 1.0625 0.2874 -0.0296 0.083 Uiso 1 1 calc R . .
H48C H 1.0727 0.2852 0.0394 0.083 Uiso 1 1 calc R . .
C50 C 0.4397(6) -0.0551(6) 0.1999(4) 0.077(2) Uani 1 1 d U . .
H50A H 0.4117 -0.0523 0.1606 0.115 Uiso 1 1 calc R A .
H50B H 0.3928 -0.0904 0.2244 0.115 Uiso 1 1 calc R . .
H50C H 0.4995 -0.0873 0.1990 0.115 Uiso 1 1 calc R . .
C51 C 1.1164(5) 0.5332(5) 0.1166(3) 0.0599(19) Uani 1 1 d U . .
H51A H 1.1454 0.5454 0.1555 0.090 Uiso 1 1 calc R A .
H51B H 1.1117 0.5935 0.0970 0.090 Uiso 1 1 calc R . .
H51C H 1.1574 0.4938 0.0945 0.090 Uiso 1 1 calc R . .
C52 C 1.1649(7) 0.1662(7) 0.1752(4) 0.106(3) Uani 1 1 d U . .
H52A H 1.2091 0.2069 0.1518 0.158 Uiso 1 1 calc R A .
H52B H 1.1851 0.1017 0.1752 0.158 Uiso 1 1 calc R . .
H52C H 1.1670 0.1914 0.2150 0.158 Uiso 1 1 calc R . .
C53 C 0.7131(6) 0.3568(6) 0.5398(4) 0.085(3) Uani 1 1 d U . .
H53A H 0.6972 0.4211 0.5492 0.128 Uiso 1 1 calc R . .
H53B H 0.7732 0.3602 0.5182 0.128 Uiso 1 1 calc R . .
H53C H 0.7222 0.3220 0.5756 0.128 Uiso 1 1 calc R . .
H103 H 0.842(5) 0.499(6) 0.418(5) 0.15(4) Uiso 1 1 d D . .
H101 H 0.790(3) 0.202(2) 0.438(2) 0.027(15) Uiso 1 1 d D . .
H102 H 0.881(3) 0.226(3) 0.424(2) 0.030(15) Uiso 1 1 d D . .
H104 H 0.727(2) 0.478(4) 0.404(2) 0.033(16) Uiso 1 1 d D . .
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'
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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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_3
O2 Fe1 O1 102.96(13) .
O2 Fe1 O10 96.63(13) .
O1 Fe1 O10 95.92(12) .
O2 Fe1 O7 96.27(12) .
O1 Fe1 O7 96.78(12) .
O10 Fe1 O7 159.38(12) .
O2 Fe1 O6 86.56(14) .
O1 Fe1 O6 170.47(14) .
O10 Fe1 O6 82.27(13) .
O7 Fe1 O6 82.52(13) .
O2 Fe1 O5 170.98(13) .
O1 Fe1 O5 86.05(13) .
O10 Fe1 O5 81.92(13) .
O7 Fe1 O5 82.81(12) .
O6 Fe1 O5 84.43(13) .
O1 Fe2 O9 96.47(12) .
O1 Fe2 O3 82.01(12) .
O9 Fe2 O3 178.12(13) .
O1 Fe2 O13 94.95(12) .
O9 Fe2 O13 89.01(12) .
O3 Fe2 O13 90.02(12) .
O1 Fe2 O20 174.30(13) .
O9 Fe2 O20 87.56(13) .
O3 Fe2 O20 94.04(13) .
O13 Fe2 O20 89.14(13) .
O1 Fe2 O19 91.14(13) .
O9 Fe2 O19 92.79(12) .
O3 Fe2 O19 88.35(13) .
O13 Fe2 O19 173.42(13) .
O20 Fe2 O19 84.62(14) .
O1 Fe2 Fe3 40.69(8) .
O9 Fe2 Fe3 135.21(9) .
O3 Fe2 Fe3 43.04(9) .
O13 Fe2 Fe3 84.10(9) .
O20 Fe2 Fe3 136.29(10) .
O19 Fe2 Fe3 98.99(9) .
O1 Fe2 K1 86.93(9) .
O9 Fe2 K1 46.56(9) .
O3 Fe2 K1 132.07(9) .
O13 Fe2 K1 44.60(9) .
O20 Fe2 K1 98.77(10) .
O19 Fe2 K1 138.57(9) .
Fe3 Fe2 K1 105.90(3) .
O1 Fe3 O11 95.45(12) .
O1 Fe3 O14 95.68(12) .
O11 Fe3 O14 91.09(12) .
O1 Fe3 O3 81.18(12) .
O11 Fe3 O3 176.63(12) .
O14 Fe3 O3 89.22(12) .
O1 Fe3 O22 173.18(13) .
O11 Fe3 O22 91.26(12) .
O14 Fe3 O22 85.41(13) .
O3 Fe3 O22 92.11(13) .
O1 Fe3 O21 93.39(12) .
O11 Fe3 O21 91.49(13) .
O14 Fe3 O21 170.30(13) .
O3 Fe3 O21 88.76(13) .
O22 Fe3 O21 85.19(13) .
O1 Fe3 Fe2 40.72(9) .
O11 Fe3 Fe2 134.56(9) .
O14 Fe3 Fe2 84.16(9) .
O3 Fe3 Fe2 42.15(8) .
O22 Fe3 Fe2 133.01(10) .
O21 Fe3 Fe2 100.60(9) .
O1 Fe3 K2 85.10(9) .
O11 Fe3 K2 47.34(9) .
O14 Fe3 K2 46.54(9) .
O3 Fe3 K2 131.85(9) .
O22 Fe3 K2 100.42(10) .
O21 Fe3 K2 138.17(10) .
Fe2 Fe3 K2 104.84(3) .
O2 Fe4 O12 95.83(12) .
O2 Fe4 O17 94.26(12) .
O12 Fe4 O17 90.18(12) .
O2 Fe4 O4 81.09(12) .
O12 Fe4 O4 176.84(13) .
O17 Fe4 O4 90.76(12) .
O2 Fe4 O23 95.45(13) .
O12 Fe4 O23 92.76(12) .
O17 Fe4 O23 169.51(13) .
O4 Fe4 O23 86.85(12) .
O2 Fe4 O24 175.80(12) .
O12 Fe4 O24 88.27(12) .
O17 Fe4 O24 84.77(13) .
O4 Fe4 O24 94.82(12) .
O23 Fe4 O24 85.26(13) .
O2 Fe4 Fe5 40.75(8) .
O12 Fe4 Fe5 134.87(9) .
O17 Fe4 Fe5 83.46(9) .
O4 Fe4 Fe5 42.31(8) .
O23 Fe4 Fe5 101.43(9) .
O24 Fe4 Fe5 135.05(9) .
O2 Fe4 K2 88.01(9) .
O12 Fe4 K2 45.65(9) .
O17 Fe4 K2 45.98(9) .
O4 Fe4 K2 134.51(9) .
O23 Fe4 K2 138.34(9) .
O24 Fe4 K2 94.22(9) .
Fe5 Fe4 K2 107.70(3) .
O2 Fe5 O8 94.73(12) .
O2 Fe5 O16 97.28(12) .
O8 Fe5 O16 90.67(12) .
O2 Fe5 O4 81.05(12) .
O8 Fe5 O4 175.63(12) .
O16 Fe5 O4 88.76(12) .
O2 Fe5 O26 172.86(13) .
O8 Fe5 O26 91.60(12) .
O16 Fe5 O26 85.94(12) .
O4 Fe5 O26 92.68(12) .
O2 Fe5 O25 91.40(12) .
O8 Fe5 O25 91.85(12) .
O16 Fe5 O25 170.73(12) .
O4 Fe5 O25 89.39(12) .
O26 Fe5 O25 85.07(12) .
O2 Fe5 Fe4 40.63(8) .
O8 Fe5 Fe4 133.24(9) .
O16 Fe5 Fe4 84.25(9) .
O4 Fe5 Fe4 42.39(8) .
O26 Fe5 Fe4 134.02(9) .
O25 Fe5 Fe4 100.43(9) .
O2 Fe5 K1 84.17(9) .
O8 Fe5 K1 46.56(9) .
O16 Fe5 K1 47.61(9) .
O4 Fe5 K1 131.31(9) .
O26 Fe5 K1 102.63(9) .
O25 Fe5 K1 137.25(9) .
Fe4 Fe5 K1 103.22(3) .
O18 Fe6 O15 89.25(13) .
O18 Fe6 O30 91.25(13) .
O15 Fe6 O30 93.64(13) .
O18 Fe6 O27 93.16(13) .
O15 Fe6 O27 89.47(13) .
O30 Fe6 O27 174.64(13) .
O18 Fe6 O29 176.86(13) .
O15 Fe6 O29 93.45(13) .
O30 Fe6 O29 86.98(13) .
O27 Fe6 O29 88.47(12) .
O18 Fe6 O28 92.02(13) .
O15 Fe6 O28 176.60(14) .
O30 Fe6 O28 89.49(14) .
O27 Fe6 O28 87.32(14) .
O29 Fe6 O28 85.38(13) .
O18 Fe6 K1 56.34(9) .
O15 Fe6 K1 58.91(9) .
O30 Fe6 K1 134.53(9) .
O27 Fe6 K1 50.81(9) .
O29 Fe6 K1 126.57(9) .
O28 Fe6 K1 119.43(10) .
O18 Fe6 K2 64.15(9) .
O15 Fe6 K2 56.41(9) .
O30 Fe6 K2 48.05(9) .
O27 Fe6 K2 137.03(9) .
O29 Fe6 K2 116.17(9) .
O28 Fe6 K2 126.94(10) .
K1 Fe6 K2 87.13(3) .
O31B K1 O13 175.9(2) .
O31B K1 O27 83.2(2) .
O13 K1 O27 94.05(9) .
O31B K1 O9 122.2(2) .
O13 K1 O9 59.62(9) .
O27 K1 O9 150.37(10) .
O31B K1 O31A 18.7(2) .
O13 K1 O31A 162.0(3) .
O27 K1 O31A 100.0(3) .
O9 K1 O31A 103.7(3) .
O31B K1 O8 78.2(2) .
O13 K1 O8 105.13(9) .
O27 K1 O8 157.65(10) .
O9 K1 O8 51.93(8) .
O31A K1 O8 63.9(2) .
O31B K1 O32 106.4(2) .
O13 K1 O32 70.88(11) .
O27 K1 O32 97.37(12) .
O9 K1 O32 62.94(11) .
O31A K1 O32 96.0(3) .
O8 K1 O32 99.66(12) .
O31B K1 O16 59.26(19) .
O13 K1 O16 124.45(9) .
O27 K1 O16 101.67(9) .
O9 K1 O16 104.60(9) .
O31A K1 O16 63.6(2) .
O8 K1 O16 57.99(8) .
O32 K1 O16 154.11(12) .
O31B K1 O18 80.8(2) .
O13 K1 O18 100.42(9) .
O27 K1 O18 59.23(9) .
O9 K1 O18 133.69(9) .
O31A K1 O18 96.5(3) .
O8 K1 O18 105.16(9) .
O32 K1 O18 155.11(12) .
O16 K1 O18 49.58(8) .
O31B K1 O15 129.0(2) .
O13 K1 O15 50.67(8) .
O27 K1 O15 56.27(9) .
O9 K1 O15 106.64(9) .
O31A K1 O15 147.4(3) .
O8 K1 O15 129.80(9) .
O32 K1 O15 108.20(12) .
O16 K1 O15 96.98(8) .
O18 K1 O15 53.28(8) .
O31B K1 P1 100.7(2) .
O13 K1 P1 82.05(7) .
O27 K1 P1 176.03(8) .
O9 K1 P1 25.83(6) .
O31A K1 P1 83.7(2) .
O8 K1 P1 26.10(6) .
O32 K1 P1 80.73(10) .
O16 K1 P1 81.22(6) .
O18 K1 P1 122.03(7) .
O15 K1 P1 120.93(7) .
O31B K1 P3 154.7(2) .
O13 K1 P3 24.95(6) .
O27 K1 P3 75.67(7) .
O9 K1 P3 82.14(7) .
O31A K1 P3 172.9(3) .
O8 K1 P3 118.49(7) .
O32 K1 P3 90.13(10) .
O16 K1 P3 111.41(7) .
O18 K1 P3 76.55(6) .
O15 K1 P3 25.78(6) .
P1 K1 P3 100.79(4) .
O30 K2 O12 149.82(10) .
O30 K2 O17 91.27(10) .
O12 K2 O17 61.27(9) .
O30 K2 O34 90.36(12) .
O12 K2 O34 116.51(12) .
O17 K2 O34 176.86(12) .
O30 K2 O33 86.55(11) .
O12 K2 O33 71.65(11) .
O17 K2 O33 66.48(11) .
O34 K2 O33 110.96(13) .
O30 K2 O14 100.94(10) .
O12 K2 O14 104.02(9) .
O17 K2 O14 121.15(9) .
O34 K2 O14 61.09(11) .
O33 K2 O14 168.77(12) .
O30 K2 O11 157.66(10) .
O12 K2 O11 52.10(9) .
O17 K2 O11 106.34(9) .
O34 K2 O11 72.75(11) .
O33 K2 O11 112.81(11) .
O14 K2 O11 58.32(8) .
O30 K2 O15 59.23(9) .
O12 K2 O15 129.88(9) .
O17 K2 O15 94.18(9) .
O34 K2 O15 88.96(12) .
O33 K2 O15 141.04(11) .
O14 K2 O15 49.62(8) .
O11 K2 O15 104.86(9) .
O30 K2 O18 54.44(8) .
O12 K2 O18 106.00(8) .
O17 K2 O18 47.95(8) .
O34 K2 O18 134.95(12) .
O33 K2 O18 95.50(11) .
O14 K2 O18 95.68(8) .
O11 K2 O18 129.93(8) .
O15 K2 O18 50.63(8) .
O30 K2 P2 174.57(8) .
O12 K2 P2 25.86(7) .
O17 K2 P2 83.40(7) .
O34 K2 P2 95.01(10) .
O33 K2 P2 92.25(9) .
O14 K2 P2 81.05(7) .
O11 K2 P2 26.24(6) .
O15 K2 P2 119.96(7) .
O18 K2 P2 120.50(6) .
O30 K2 P3 81.31(7) .
O12 K2 P3 116.91(7) .
O17 K2 P3 107.05(7) .
O34 K2 P3 75.85(10) .
O33 K2 P3 166.19(10) .
O14 K2 P3 24.69(6) .
O11 K2 P3 80.44(7) .
O15 K2 P3 25.16(6) .
O18 K2 P3 72.08(6) .
P2 K2 P3 99.22(4) .
O30 K2 P4 73.52(7) .
O12 K2 P4 82.38(7) .
O17 K2 P4 23.15(7) .
O34 K2 P4 159.79(11) .
O33 K2 P4 80.78(9) .
O14 K2 P4 109.26(7) .
O11 K2 P4 118.97(7) .
O15 K2 P4 72.45(6) .
O18 K2 P4 24.85(5) .
P2 K2 P4 101.07(4) .
P3 K2 P4 89.44(3) .
O7 P1 O9 111.10(17) .
O7 P1 O8 111.88(17) .
O9 P1 O8 109.85(17) .
O7 P1 C3 108.8(2) .
O9 P1 C3 107.60(19) .
O8 P1 C3 107.41(19) .
O7 P1 K1 129.51(12) .
O9 P1 K1 53.75(12) .
O8 P1 K1 56.10(12) .
C3 P1 K1 121.64(16) .
O10 P2 O11 112.01(18) .
O10 P2 O12 111.35(17) .
O11 P2 O12 109.89(17) .
O10 P2 C7 108.2(2) .
O11 P2 C7 107.8(2) .
O12 P2 C7 107.4(2) .
O10 P2 K2 129.55(13) .
O11 P2 K2 58.20(12) .
O12 P2 K2 51.69(12) .
C7 P2 K2 122.06(17) .
O15 P3 O14 109.35(18) .
O15 P3 O13 110.34(17) .
O14 P3 O13 112.02(17) .
O15 P3 C11 107.68(19) .
O14 P3 C11 109.18(19) .
O13 P3 C11 108.16(19) .
O15 P3 K1 61.10(12) .
O14 P3 K1 123.97(13) .
O13 P3 K1 49.46(12) .
C11 P3 K1 126.62(15) .
O15 P3 K2 57.71(12) .
O14 P3 K2 52.35(12) .
O13 P3 K2 121.12(12) .
C11 P3 K2 130.70(15) .
K1 P3 K2 89.64(4) .
O18 P4 O17 111.08(17) .
O18 P4 O16 108.57(17) .
O17 P4 O16 111.52(17) .
O18 P4 C15 107.23(19) .
O17 P4 C15 108.32(19) .
O16 P4 C15 110.03(19) .
O18 P4 K1 56.19(12) .
O17 P4 K1 116.61(13) .
O16 P4 K1 54.14(12) .
C15 P4 K1 135.07(15) .
O18 P4 K2 65.88(12) .
O17 P4 K2 45.35(12) .
O16 P4 K2 123.56(12) .
C15 P4 K2 125.57(15) .
K1 P4 K2 88.15(4) .
Fe1 O1 Fe3 129.59(16) .
Fe1 O1 Fe2 127.42(15) .
Fe3 O1 Fe2 98.60(13) .
Fe1 O2 Fe4 127.58(15) .
Fe1 O2 Fe5 128.96(15) .
Fe4 O2 Fe5 98.62(13) .
C1 O3 Fe2 128.8(3) .
C1 O3 Fe3 127.8(3) .
Fe2 O3 Fe3 94.81(13) .
C2 O4 Fe5 125.7(3) .
C2 O4 Fe4 129.4(3) .
Fe5 O4 Fe4 95.30(12) .
Fe1 O5 H101 108(3) .
Fe1 O5 H102 98(3) .
H101 O5 H102 93(4) .
Fe1 O6 H103 121(6) .
Fe1 O6 H104 107(3) .
H103 O6 H104 121(7) .
P1 O7 Fe1 121.21(17) .
P1 O8 Fe5 129.75(18) .
P1 O8 K1 97.81(14) .
Fe5 O8 K1 103.62(11) .
P1 O9 Fe2 129.36(18) .
P1 O9 K1 100.42(15) .
Fe2 O9 K1 102.92(11) .
P2 O10 Fe1 122.47(18) .
P2 O11 Fe3 129.71(18) .
P2 O11 K2 95.56(14) .
Fe3 O11 K2 102.73(12) .
P2 O12 Fe4 129.01(18) .
P2 O12 K2 102.45(15) .
Fe4 O12 K2 103.34(12) .
P3 O13 Fe2 129.47(18) .
P3 O13 K1 105.58(15) .
Fe2 O13 K1 105.05(12) .
P3 O14 Fe3 129.76(18) .
P3 O14 K2 102.97(15) .
Fe3 O14 K2 103.57(12) .
P3 O15 Fe6 170.2(2) .
P3 O15 K2 97.13(14) .
Fe6 O15 K2 91.47(11) .
P3 O15 K1 93.12(13) .
Fe6 O15 K1 88.40(11) .
K2 O15 K1 109.31(10) .
P4 O16 Fe5 129.39(18) .
P4 O16 K1 100.68(14) .
Fe5 O16 K1 102.33(11) .
P4 O17 Fe4 130.21(18) .
P4 O17 K2 111.51(16) .
Fe4 O17 K2 102.92(12) .
P4 O18 Fe6 169.2(2) .
P4 O18 K1 98.83(14) .
Fe6 O18 K1 91.10(11) .
P4 O18 K2 89.28(13) .
Fe6 O18 K2 84.03(10) .
K1 O18 K2 104.84(9) .
C20 O19 Fe2 131.0(3) .
C22 O20 Fe2 130.2(4) .
C25 O21 Fe3 130.1(3) .
C27 O22 Fe3 130.4(3) .
C30 O23 Fe4 129.6(3) .
C32 O24 Fe4 130.0(3) .
C35 O25 Fe5 130.3(3) .
C37 O26 Fe5 130.8(3) .
C40 O27 Fe6 128.3(3) .
C40 O27 K1 126.1(3) .
Fe6 O27 K1 95.35(11) .
C42 O28 Fe6 128.3(3) .
C45 O29 Fe6 128.4(3) .
C47 O30 Fe6 129.8(3) .
C47 O30 K2 120.0(3) .
Fe6 O30 K2 99.24(12) .
C49 O31A K1 140.4(9) .
C54A O36 C54A 180(10) 2_566
C50 O32 K1 135.8(4) .
C51 O33 K2 137.6(4) .
C52 O34 K2 128.5(5) .
C53 O35 H35 109.5 .
O3 C1 H1A 109.5 .
O3 C1 H1B 109.5 .
H1A C1 H1B 109.5 .
O3 C1 H1C 109.5 .
H1A C1 H1C 109.5 .
H1B C1 H1C 109.5 .
O4 C2 H2A 109.5 .
O4 C2 H2B 109.5 .
H2A C2 H2B 109.5 .
O4 C2 H2C 109.5 .
H2A C2 H2C 109.5 .
H2B C2 H2C 109.5 .
C5 C3 C6 110.0(4) .
C5 C3 C4 110.9(4) .
C6 C3 C4 108.3(4) .
C5 C3 P1 108.8(3) .
C6 C3 P1 110.7(3) .
C4 C3 P1 108.0(3) .
C3 C4 H4A 109.5 .
C3 C4 H4B 109.5 .
H4A C4 H4B 109.5 .
C3 C4 H4C 109.5 .
H4A C4 H4C 109.5 .
H4B C4 H4C 109.5 .
C3 C5 H5A 109.5 .
C3 C5 H5B 109.5 .
H5A C5 H5B 109.5 .
C3 C5 H5C 109.5 .
H5A C5 H5C 109.5 .
H5B C5 H5C 109.5 .
C3 C6 H6A 109.5 .
C3 C6 H6B 109.5 .
H6A C6 H6B 109.5 .
C3 C6 H6C 109.5 .
H6A C6 H6C 109.5 .
H6B C6 H6C 109.5 .
C9 C7 C8 110.1(4) .
C9 C7 C10 109.7(4) .
C8 C7 C10 109.9(4) .
C9 C7 P2 109.8(3) .
C8 C7 P2 109.1(3) .
C10 C7 P2 108.2(4) .
C7 C8 H8A 109.5 .
C7 C8 H8B 109.5 .
H8A C8 H8B 109.5 .
C7 C8 H8C 109.5 .
H8A C8 H8C 109.5 .
H8B C8 H8C 109.5 .
C7 C9 H9A 109.5 .
C7 C9 H9B 109.5 .
H9A C9 H9B 109.5 .
C7 C9 H9C 109.5 .
H9A C9 H9C 109.5 .
H9B C9 H9C 109.5 .
C7 C10 H10A 109.5 .
C7 C10 H10B 109.5 .
H10A C10 H10B 109.5 .
C7 C10 H10C 109.5 .
H10A C10 H10C 109.5 .
H10B C10 H10C 109.5 .
C14 C11 C13 109.0(4) .
C14 C11 C12 110.0(4) .
C13 C11 C12 109.5(4) .
C14 C11 P3 109.9(3) .
C13 C11 P3 109.3(3) .
C12 C11 P3 109.2(3) .
C11 C12 H12A 109.5 .
C11 C12 H12B 109.5 .
H12A C12 H12B 109.5 .
C11 C12 H12C 109.5 .
H12A C12 H12C 109.5 .
H12B C12 H12C 109.5 .
C11 C13 H13A 109.5 .
C11 C13 H13B 109.5 .
H13A C13 H13B 109.5 .
C11 C13 H13C 109.5 .
H13A C13 H13C 109.5 .
H13B C13 H13C 109.5 .
C11 C14 H14A 109.5 .
C11 C14 H14B 109.5 .
H14A C14 H14B 109.5 .
C11 C14 H14C 109.5 .
H14A C14 H14C 109.5 .
H14B C14 H14C 109.5 .
C16 C15 C17 109.2(4) .
C16 C15 C18 109.2(4) .
C17 C15 C18 109.8(4) .
C16 C15 P4 109.6(3) .
C17 C15 P4 110.7(3) .
C18 C15 P4 108.4(3) .
C15 C16 H16A 109.5 .
C15 C16 H16B 109.5 .
H16A C16 H16B 109.5 .
C15 C16 H16C 109.5 .
H16A C16 H16C 109.5 .
H16B C16 H16C 109.5 .
C15 C17 H17A 109.5 .
C15 C17 H17B 109.5 .
H17A C17 H17B 109.5 .
C15 C17 H17C 109.5 .
H17A C17 H17C 109.5 .
H17B C17 H17C 109.5 .
C15 C18 H18A 109.5 .
C15 C18 H18B 109.5 .
H18A C18 H18B 109.5 .
C15 C18 H18C 109.5 .
H18A C18 H18C 109.5 .
H18B C18 H18C 109.5 .
C20 C19 H19A 109.5 .
C20 C19 H19B 109.5 .
H19A C19 H19B 109.5 .
C20 C19 H19C 109.5 .
H19A C19 H19C 109.5 .
H19B C19 H19C 109.5 .
O19 C20 C21 124.4(5) .
O19 C20 C19 115.4(5) .
C21 C20 C19 120.2(5) .
C20 C21 C22 123.9(5) .
C20 C21 H21 118.0 .
C22 C21 H21 118.0 .
O20 C22 C21 125.7(5) .
O20 C22 C23 115.5(5) .
C21 C22 C23 118.8(5) .
C22 C23 H23A 109.5 .
C22 C23 H23B 109.5 .
H23A C23 H23B 109.5 .
C22 C23 H23C 109.5 .
H23A C23 H23C 109.5 .
H23B C23 H23C 109.5 .
C25 C24 H24A 109.5 .
C25 C24 H24B 109.5 .
H24A C24 H24B 109.5 .
C25 C24 H24C 109.5 .
H24A C24 H24C 109.5 .
H24B C24 H24C 109.5 .
O21 C25 C26 124.6(5) .
O21 C25 C24 115.2(5) .
C26 C25 C24 120.3(5) .
C25 C26 C27 124.9(5) .
C25 C26 H26 117.6 .
C27 C26 H26 117.6 .
O22 C27 C26 124.8(4) .
O22 C27 C28 116.0(5) .
C26 C27 C28 119.2(5) .
C27 C28 H28A 109.5 .
C27 C28 H28B 109.5 .
H28A C28 H28B 109.5 .
C27 C28 H28C 109.5 .
H28A C28 H28C 109.5 .
H28B C28 H28C 109.5 .
C30 C29 H29A 109.5 .
C30 C29 H29B 109.5 .
H29A C29 H29B 109.5 .
C30 C29 H29C 109.5 .
H29A C29 H29C 109.5 .
H29B C29 H29C 109.5 .
O23 C30 C31 124.7(5) .
O23 C30 C29 115.5(5) .
C31 C30 C29 119.7(5) .
C32 C31 C30 125.4(5) .
C32 C31 H31 117.3 .
C30 C31 H31 117.3 .
O24 C32 C31 124.5(5) .
O24 C32 C33 115.6(5) .
C31 C32 C33 119.9(5) .
C32 C33 H33A 109.5 .
C32 C33 H33B 109.5 .
H33A C33 H33B 109.5 .
C32 C33 H33C 109.5 .
H33A C33 H33C 109.5 .
H33B C33 H33C 109.5 .
C35 C34 H34A 109.5 .
C35 C34 H34B 109.5 .
H34A C34 H34B 109.5 .
C35 C34 H34C 109.5 .
H34A C34 H34C 109.5 .
H34B C34 H34C 109.5 .
O25 C35 C36 124.2(4) .
O25 C35 C34 115.3(4) .
C36 C35 C34 120.5(4) .
C35 C36 C37 124.8(4) .
C35 C36 H36 117.6 .
C37 C36 H36 117.6 .
O26 C37 C36 124.5(4) .
O26 C37 C38 116.8(4) .
C36 C37 C38 118.6(4) .
C37 C38 H38A 109.5 .
C37 C38 H38B 109.5 .
H38A C38 H38B 109.5 .
C37 C38 H38C 109.5 .
H38A C38 H38C 109.5 .
H38B C38 H38C 109.5 .
C40 C39 H39A 109.5 .
C40 C39 H39B 109.5 .
H39A C39 H39B 109.5 .
C40 C39 H39C 109.5 .
H39A C39 H39C 109.5 .
H39B C39 H39C 109.5 .
O27 C40 C41 123.7(5) .
O27 C40 C39 115.2(5) .
C41 C40 C39 121.1(5) .
C42 C41 C40 126.0(5) .
C42 C41 H41 117.0 .
C40 C41 H41 117.0 .
O28 C42 C41 124.5(5) .
O28 C42 C43 115.5(5) .
C41 C42 C43 120.1(5) .
C42 C43 H43A 109.5 .
C42 C43 H43B 109.5 .
H43A C43 H43B 109.5 .
C42 C43 H43C 109.5 .
H43A C43 H43C 109.5 .
H43B C43 H43C 109.5 .
C45 C44 H44A 109.5 .
C45 C44 H44B 109.5 .
H44A C44 H44B 109.5 .
C45 C44 H44C 109.5 .
H44A C44 H44C 109.5 .
H44B C44 H44C 109.5 .
O29 C45 C46 124.9(5) .
O29 C45 C44 116.0(4) .
C46 C45 C44 119.1(4) .
C47 C46 C45 125.0(4) .
C47 C46 H46 117.5 .
C45 C46 H46 117.5 .
O30 C47 C46 123.2(5) .
O30 C47 C48 115.6(5) .
C46 C47 C48 121.1(5) .
C47 C48 H48A 109.5 .
C47 C48 H48B 109.5 .
H48A C48 H48B 109.5 .
C47 C48 H48C 109.5 .
H48A C48 H48C 109.5 .
H48B C48 H48C 109.5 .
O32 C50 H50A 109.5 .
O32 C50 H50B 109.5 .
H50A C50 H50B 109.5 .
O32 C50 H50C 109.5 .
H50A C50 H50C 109.5 .
H50B C50 H50C 109.5 .
O33 C51 H51A 109.5 .
O33 C51 H51B 109.5 .
H51A C51 H51B 109.5 .
O33 C51 H51C 109.5 .
H51A C51 H51C 109.5 .
H51B C51 H51C 109.5 .
O34 C52 H52A 109.5 .
O34 C52 H52B 109.5 .
H52A C52 H52B 109.5 .
O34 C52 H52C 109.5 .
H52A C52 H52C 109.5 .
H52B C52 H52C 109.5 .
O35 C53 H53A 109.4 .
O35 C53 H53B 109.5 .
H53A C53 H53B 109.5 .
O35 C53 H53C 109.5 .
H53A C53 H53C 109.5 .
H53B C53 H53C 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 O2 1.891(3) .
Fe1 O1 1.893(3) .
Fe1 O10 1.980(3) .
Fe1 O7 2.014(3) .
Fe1 O6 2.191(3) .
Fe1 O5 2.202(3) .
Fe2 O1 1.945(3) .
Fe2 O9 1.983(3) .
Fe2 O3 1.986(3) .
Fe2 O13 1.991(3) .
Fe2 O20 2.047(3) .
Fe2 O19 2.065(3) .
Fe2 Fe3 2.9484(9) .
Fe2 K1 3.8062(12) .
Fe3 O1 1.944(3) .
Fe3 O11 1.985(3) .
Fe3 O14 1.990(3) .
Fe3 O3 2.019(3) .
Fe3 O22 2.053(3) .
Fe3 O21 2.057(3) .
Fe3 K2 3.8807(13) .
Fe4 O2 1.947(3) .
Fe4 O12 1.984(3) .
Fe4 O17 1.986(3) .
Fe4 O4 2.002(3) .
Fe4 O23 2.052(3) .
Fe4 O24 2.062(3) .
Fe4 Fe5 2.9566(9) .
Fe4 K2 3.7465(12) .
Fe5 O2 1.952(3) .
Fe5 O8 1.984(3) .
Fe5 O16 1.988(3) .
Fe5 O4 1.999(3) .
Fe5 O26 2.037(3) .
Fe5 O25 2.057(3) .
Fe5 K1 3.8772(13) .
Fe6 O18 1.933(3) .
Fe6 O15 1.940(3) .
Fe6 O30 1.996(3) .
Fe6 O27 2.008(3) .
Fe6 O29 2.017(3) .
Fe6 O28 2.020(3) .
Fe6 K1 3.5900(12) .
Fe6 K2 3.6460(12) .
K1 O31B 2.745(8) .
K1 O13 2.768(3) .
K1 O27 2.794(3) .
K1 O9 2.835(3) .
K1 O31A 2.865(11) .
K1 O8 2.897(3) .
K1 O32 2.906(5) .
K1 O16 2.931(3) .
K1 O18 2.989(3) .
K1 O15 3.076(3) .
K1 P1 3.4577(16) .
K1 P3 3.5079(15) .
K2 O30 2.747(3) .
K2 O12 2.753(3) .
K2 O17 2.764(3) .
K2 O34 2.794(4) .
K2 O33 2.835(4) .
K2 O14 2.897(3) .
K2 O11 2.926(3) .
K2 O15 3.038(3) .
K2 O18 3.299(3) .
K2 P2 3.4262(16) .
K2 P3 3.5663(16) .
K2 P4 3.6146(16) .
P1 O7 1.531(3) .
P1 O9 1.532(3) .
P1 O8 1.535(3) .
P1 C3 1.817(4) .
P2 O10 1.521(3) .
P2 O11 1.522(3) .
P2 O12 1.531(3) .
P2 C7 1.814(5) .
P3 O15 1.528(3) .
P3 O14 1.528(3) .
P3 O13 1.536(3) .
P3 C11 1.810(4) .
P4 O18 1.519(3) .
P4 O17 1.527(3) .
P4 O16 1.539(3) .
P4 C15 1.820(5) .
O3 C1 1.391(5) .
O4 C2 1.409(5) .
O5 H101 0.903(19) .
O5 H102 0.899(19) .
O6 H103 0.90(2) .
O6 H104 0.90(2) .
O19 C20 1.276(5) .
O20 C22 1.267(6) .
O21 C25 1.278(6) .
O22 C27 1.260(6) .
O23 C30 1.277(6) .
O24 C32 1.271(6) .
O25 C35 1.274(5) .
O26 C37 1.268(5) .
O27 C40 1.267(6) .
O28 C42 1.256(6) .
O29 C45 1.256(5) .
O30 C47 1.281(6) .
O31A C49 1.395(13) .
C49 H49A 0.9600 .
C49 H49B 0.9600 .
C49 H49C 0.9600 .
O36 C54A 1.25(10) .
O36 C54A 1.25(10) 2_566
C54A H54A 1.0167 .
C54A H54B 1.0100 .
C54A H54C 1.0155 .
O32 C50 1.380(8) .
O33 C51 1.343(7) .
O34 C52 1.328(9) .
O35 C53 1.403(8) .
O35 H35 0.8200 .
C1 H1A 0.9600 .
C1 H1B 0.9600 .
C1 H1C 0.9600 .
C2 H2A 0.9600 .
C2 H2B 0.9600 .
C2 H2C 0.9600 .
C3 C5 1.515(6) .
C3 C6 1.530(6) .
C3 C4 1.535(7) .
C4 H4A 0.9600 .
C4 H4B 0.9600 .
C4 H4C 0.9600 .
C5 H5A 0.9600 .
C5 H5B 0.9600 .
C5 H5C 0.9600 .
C6 H6A 0.9600 .
C6 H6B 0.9600 .
C6 H6C 0.9600 .
C7 C9 1.509(7) .
C7 C8 1.526(7) .
C7 C10 1.530(7) .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C11 C14 1.516(7) .
C11 C13 1.534(6) .
C11 C12 1.542(6) .
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 .
C15 C16 1.522(6) .
C15 C17 1.533(7) .
C15 C18 1.535(6) .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C19 C20 1.510(7) .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
C20 C21 1.380(7) .
C21 C22 1.403(8) .
C21 H21 0.9300 .
C22 C23 1.507(8) .
C23 H23A 0.9600 .
C23 H23B 0.9600 .
C23 H23C 0.9600 .
C24 C25 1.500(7) .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
C25 C26 1.380(7) .
C26 C27 1.403(7) .
C26 H26 0.9300 .
C27 C28 1.501(7) .
C28 H28A 0.9600 .
C28 H28B 0.9600 .
C28 H28C 0.9600 .
C29 C30 1.494(7) .
C29 H29A 0.9600 .
C29 H29B 0.9600 .
C29 H29C 0.9600 .
C30 C31 1.386(7) .
C31 C32 1.385(7) .
C31 H31 0.9300 .
C32 C33 1.504(7) .
C33 H33A 0.9600 .
C33 H33B 0.9600 .
C33 H33C 0.9600 .
C34 C35 1.501(7) .
C34 H34A 0.9600 .
C34 H34B 0.9600 .
C34 H34C 0.9600 .
C35 C36 1.390(7) .
C36 C37 1.392(7) .
C36 H36 0.9300 .
C37 C38 1.495(6) .
C38 H38A 0.9600 .
C38 H38B 0.9600 .
C38 H38C 0.9600 .
C39 C40 1.494(8) .
C39 H39A 0.9600 .
C39 H39B 0.9600 .
C39 H39C 0.9600 .
C40 C41 1.401(8) .
C41 C42 1.370(8) .
C41 H41 0.9300 .
C42 C43 1.507(7) .
C43 H43A 0.9600 .
C43 H43B 0.9600 .
C43 H43C 0.9600 .
C44 C45 1.508(7) .
C44 H44A 0.9600 .
C44 H44B 0.9600 .
C44 H44C 0.9600 .
C45 C46 1.399(7) .
C46 C47 1.385(7) .
C46 H46 0.9300 .
C47 C48 1.475(7) .
C48 H48A 0.9600 .
C48 H48B 0.9600 .
C48 H48C 0.9600 .
C50 H50A 0.9600 .
C50 H50B 0.9600 .
C50 H50C 0.9600 .
C51 H51A 0.9600 .
C51 H51B 0.9600 .
C51 H51C 0.9600 .
C52 H52A 0.9600 .
C52 H52B 0.9600 .
C52 H52C 0.9600 .
C53 H53A 0.9600 .
C53 H53B 0.9600 .
C53 H53C 0.9600 .
