#------------------------------------------------------------------------------
#$Date: 2016-02-21 00:03:34 +0000 (Sun, 21 Feb 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/89/2238969.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_2238969
loop_
_publ_author_name
'Purdy, Andrew P.'
'Butcher, Ray J.'
_publ_section_title
;
 Poly[tetrakis(\m-1,1,1,3,3,3-hexafluoropropan-2-olato)iron(II)dipotassium]
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m32
_journal_page_last               m33
_journal_paper_doi               10.1107/S1600536813034946
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Fe K2 (C3 H1 F6 O1)4]'
_chemical_formula_moiety         'C12 H4 F24 Fe O4 , 2K'
_chemical_formula_sum            'C12 H4 F24 Fe K2 O4'
_chemical_formula_weight         802.20
_chemical_name_systematic
;
Poly[tetrakis(\m-1,1,1,3,3,3-hexafluoropropan-2-olato)iron(II)dipotassium]
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.7368(2)
_cell_length_b                   13.4345(4)
_cell_length_c                   18.3933(4)
_cell_measurement_reflns_used    8115
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      75.4709
_cell_measurement_theta_min      3.2869
_cell_volume                     2406.01(10)
_computing_cell_refinement
;
<i>CrysAlis PRO</i> (Agilent, 2012)
;
_computing_data_collection
;
<i>CrysAlis PRO</i> (Agilent, 2012)
;
_computing_data_reduction
;
<i>CrysAlis PRO</i> (Agilent, 2012)
;
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Agilent Xcalibur (Ruby, Gemini)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0998
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            16099
_diffrn_reflns_theta_full        67.500
_diffrn_reflns_theta_max         75.656
_diffrn_reflns_theta_min         4.075
_exptl_absorpt_coefficient_mu    10.149
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.25356
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Agilent, 2012)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.215
_exptl_crystal_description       prism
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.626
_refine_diff_density_min         -1.288
_refine_ls_abs_structure_details
;
Refined as an inversion twin
;
_refine_ls_abs_structure_Flack   0.205(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         4923
_refine_ls_number_restraints     144
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0795
_refine_ls_R_factor_gt           0.0680
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1306P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1713
_refine_ls_wR_factor_ref         0.1816
_reflns_number_gt                4190
_reflns_number_total             4923
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            nk2215sup1.cf
_cod_data_source_block           I
_cod_original_cell_volume        2406.02(10)
_cod_database_code               2238969
_cod_database_fobs_code          2238969
#BEGIN Tags that were not found in dictionaries:
_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.
;
_shelx_hkl_checksum              87983
_shelx_hkl_file
;
   0   0   2 205027. 1960.46   1
   0   0  -2 202754. 2251.95   2
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   0   0 -17 631.113 587.045  16
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   0  -4   0 999999. 6215.53   2
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   4  -1  -3 40274.8 2241.96   4
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   4  11   7 1836.51 515.664  22
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  -8  -3   4 19448.0 1898.85  18
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  -8   3 -15 454.181 868.629  10
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  -8   4  16 353.362 332.937  22
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   8   5 -14 13082.9 625.762  16
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   8   5 -13 800.516 428.243  16
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   8   5 -12 7849.06 667.594  16
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   8   5  -9 6952.32 663.361  15
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   8   5  -8 3112.75 537.533  15
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  -8   5  -9 4826.66 1071.91  13
  -8   5 -10 14610.3 2092.97  10
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  -8   5 -10 12540.8 1361.10  13
  -8   5 -11 502.476 1455.82  10
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  -8   5 -14 13893.4 989.444  13
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  -8   6  15 1257.06 370.958  22
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   8   6 -14 1832.29 341.265  16
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  -8  -6 -13 3246.62 931.773  10
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   8   6 -13 2224.66 432.853  16
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   8   6 -12 1727.22 481.289  16
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   8   6 -11 386.005 485.471  16
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  -8  -6 -10 630.741 899.296   9
   8   6 -10 676.897 434.670  15
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  -8  -6  -9 3490.39 1100.53   9
   8   6  -9 2203.92 504.353  15
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  -8  -6  -8 17776.5 1692.18   9
   8   6  -8 16754.1 841.533  15
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  -8   6   5 4160.10 1066.47  22
  -8   6   5 5703.09 1372.20  14
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  -8   6   4 9581.59 1266.09  22
  -8   6   4 10520.9 1611.76  14
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  -8   6   3 7932.25 1426.92  14
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  -8   6  -2 2971.60 968.452  14
  -8  -6   2 2018.96 630.937  12
  -8  -6   3 5009.34 1105.45  18
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  -8   6  -3 4987.81 1114.11  14
  -8   6  -4 3945.75 1391.34  10
  -8  -6   4 5281.29 1157.76  18
  -8   6  -4 3851.83 780.179  17
  -8   6  -4 5564.23 1299.07  13
  -8   6  -5 3875.93 1339.25  10
  -8  -6   5 5918.60 1192.34  18
  -8   6  -5 4257.06 811.494  17
  -8   6  -5 5546.63 1212.42  13
  -8   6  -6 4262.63 1397.84  10
  -8  -6   6 5784.96 1171.56  18
  -8   6  -6 4313.08 769.432  17
  -8   6  -6 5407.97 1224.32  13
  -8   6  -7 9964.97 1756.89  10
  -8  -6   7 11082.8 1380.44  18
  -8   6  -7 10084.4 1467.24  13
  -8   6  -8 11849.2 1926.59  10
  -8  -6   8 16674.3 1565.62  18
  -8   6  -8 14613.2 1629.45  13
  -8  -6   9 1239.98 894.067  18
  -8   6  -9 1099.40 892.957  13
  -8  -6  10 736.629 850.706  18
  -8   6 -10 694.926 809.112  13
  -8  -6  11 409.167 694.839  18
  -8   6 -11 204.772 681.449  13
  -8  -6  12 1390.43 664.727  18
  -8   6 -12 1615.08 698.314  13
  -8   6 -13 2463.42 695.959  13
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  -8   6 -14 3488.48 613.593  13
  -8  -7 -14 9375.40 859.712  10
  -8   7  14 9359.90 706.567  22
  -8  -7 -13 13890.4 1148.70  10
  -8  -7 -13 10339.3 762.018   9
   8   7 -13 7844.66 492.792  16
  -8   7  13 11598.6 933.072  22
  -8  -7 -12 4382.86 1063.69  10
  -8  -7 -12 2991.22 754.072   9
   8   7 -12 2511.29 447.957  16
  -8   7  11 3472.79 768.960  22
  -8  -7 -11 4605.66 902.233   9
  -8   7  10 4903.65 921.261  22
  -8  -7 -10 5489.66 1011.19   9
   8   7 -10 4475.42 525.643  15
  -8   7  10 3987.71 783.019  14
  -8  -7  -9 17550.7 1521.59   9
   8   7  -9 16683.7 802.018  15
  -8   7   9 15217.3 1362.34  14
  -8  -7  -9 14448.1 807.037  12
  -8   7   9 15962.2 1417.06  22
  -8   7   8 530.943 769.723  22
  -8  -7  -8 1483.30 985.627   9
   8   7  -8 1160.25 464.013  15
  -8   7   8 523.129 793.169  14
  -8  -7  -8 478.621 471.342  12
  -8   7   7 13377.3 1481.36  14
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 -11   6   2 446.613 528.486  13
 -11   6   1 311.201 416.336  14
 -11  -6  -1 709.593 379.617  14
 -11   6   1 716.566 561.312  13
 -11   6   0 358.580 379.727  14
 -11  -6   0 1186.62 465.425  14
 -11   6   0 1252.11 602.468  13
 -11  -6   1 1089.02 488.374  14
 -11   6  -1 606.828 548.202  13
 -11  -6   2 519.905 491.904  14
 -11   6  -2-134.109 513.733  13
 -11  -6   3 715.824 476.595  14
 -11   6  -3 672.303 513.992  13
 -11  -6   4 721.176 452.976  14
 -11   6  -4 527.651 450.990  13
 -11  -6   5 792.497 415.938  14
 -11   6  -5 311.536 408.122  13
 -11   7   1 5061.14 610.568  13
 -11   7   0 4865.67 613.285  13
 -11   7  -1 5094.10 620.213  13
 -11  -7   2 2289.50 435.300  14
 -11   7  -2 2464.17 497.630  13
 -11  -7   3 161.005 328.484  14
 -11   7  -3 218.262 357.827  13
 -12   0   1 396.141 322.478  14
 -12   0   2 7413.47 594.985  14
 -12   0   3 654.408 362.417  14
 -12   0   4 1289.40 373.743  14
 -12   1   4 7711.19 579.444  14
 -12   1   3 670.564 348.057  14
 -12   1   2 3452.83 458.039  14
 -12   1   2 1666.99 444.605  13
 -12   1   1 22.0826 352.637  13
 -12  -1   2 2390.42 427.207  14
 -12  -1   3 452.250 341.883  14
 -12  -1   4 6002.42 532.182  14
 -12   2   3 272.895 364.964  13
 -12   2   2 258.536 373.690  13
 -12   2   1-185.215 365.670  13
 -12   2   0 902.282 407.701  13
 -12   3   1 565.447 374.348  13
;
_shelx_res_checksum              65920
_shelx_res_file
;
TITL    49w-2aCu in P2(1)2(1)2(1)
CELL 1.54184   9.736837  13.434487  18.393302  90.0000  90.0000  90.0000
ZERR    4.00   0.000220   0.000356   0.000421   0.0000   0.0000   0.0000
LATT -1
SYMM  0.50000-X,-Y, 0.50000+Z
SYMM  0.50000+X, 0.50000-Y,-Z
SYMM -X, 0.50000+Y, 0.50000-Z
SFAC    C   H   O   F   K   FE
UNIT   48 16 16 96 8 4
temp -150
l.s. 8
acta 135
conf
bond $h
htab
EQIV $1 -x+1, y+1/2, -z+1/2
HTAB C1A F3B_$1
HTAB C1B F2C
EQIV $2 -x+1, y-1/2, -z+1/2
HTAB C1C F4D_$2
EQIV $3 x-1/2, -y+1/2, -z+1
HTAB C1D F2A_$3
HTAB C1D F3A
twin
isor .001 c1a o1c o1d
isor .003 o1a c2a f2a f5a o1b c1b c3b f4b c1c c2c c3c f2c f3c f5c f6c c1d c3d
isor .01 fe c3a
isor .01 f2d f6d
WGHT    0.130600
BASF   0.20548
FVAR       2.39424
FE    6    0.419972    0.238503    0.285024    11.00000    0.00625    0.02228 =
         0.00415    0.00113   -0.00085    0.00039
K1    5    0.419881    0.488335    0.198503    11.00000    0.01208    0.02460 =
         0.01190    0.00189    0.00097   -0.00174
K2    5    0.696713    0.238772    0.160649    11.00000    0.01329    0.03227 =
         0.01338    0.00114    0.00285    0.00132
O1A   3    0.621663    0.199270    0.298345    11.00000    0.01036    0.02445 =
         0.01073    0.00189   -0.00163    0.00347
C1A   1    0.696250    0.229135    0.358362    11.00000    0.01364    0.01577 =
         0.01424    0.00038   -0.00166   -0.00033
AFIX  13
H1AA  2    0.699461    0.303531    0.358814    11.00000   -1.20000
AFIX   0
C2A   1    0.631579    0.194611    0.428420    11.00000    0.01824    0.02291 =
         0.01458   -0.00227   -0.00590    0.00007
C3A   1    0.842301    0.190343    0.349000    11.00000    0.01488    0.03992 =
         0.01729   -0.00025   -0.00908   -0.00079
F1A   4    0.625092    0.094994    0.434028    11.00000    0.04091    0.03080 =
         0.01352    0.00342   -0.00286    0.00103
F2A   4    0.698319    0.226621    0.487554    11.00000    0.04150    0.05022 =
         0.01236   -0.00211   -0.01594    0.00121
F3A   4    0.502809    0.228289    0.434052    11.00000    0.02223    0.04772 =
         0.01166    0.00221    0.00536    0.01024
F4A   4    0.847967    0.091602    0.344498    11.00000    0.01866    0.03941 =
         0.03806   -0.00223   -0.00429    0.00949
F5A   4    0.926706    0.217847    0.403420    11.00000    0.02072    0.06870 =
         0.04518   -0.01047   -0.02311   -0.00168
F6A   4    0.897148    0.225808    0.287587    11.00000    0.01244    0.06209 =
         0.03895    0.00843    0.00947   -0.00098
O1B   3    0.353457    0.102945    0.297972    11.00000    0.01046    0.02082 =
         0.02292    0.00030    0.00410   -0.00117
C1B   1    0.227636    0.065721    0.316527    11.00000    0.01334    0.02084 =
         0.01668    0.00121    0.00352    0.00192
AFIX  13
H1BA  2    0.158001    0.120432    0.316290    11.00000   -1.20000
AFIX   0
C2B   1    0.187677   -0.014123    0.260310    11.00000    0.01968    0.03342 =
         0.02150    0.00299    0.00009   -0.00598
C3B   1    0.234222    0.018340    0.392200    11.00000    0.02312    0.03164 =
         0.02221   -0.00449    0.00761   -0.00114
F1B   4    0.170717    0.027101    0.194892    11.00000    0.04230    0.06019 =
         0.01942    0.00513   -0.01313   -0.00575
F2B   4    0.073892   -0.063094    0.276620    11.00000    0.02551    0.07333 =
         0.04197   -0.01103    0.00828   -0.03061
F3B   4    0.287339   -0.083280    0.251690    11.00000    0.03492    0.03600 =
         0.02590   -0.00863   -0.00181    0.00346
F4B   4    0.116523   -0.022169    0.414146    11.00000    0.03025    0.07458 =
         0.03270    0.00831    0.01709   -0.01746
F5B   4    0.330736   -0.054800    0.395719    11.00000    0.03619    0.04648 =
         0.02249    0.00660   -0.00033    0.00765
F6B   4    0.269739    0.085764    0.441373    11.00000    0.04870    0.06260 =
         0.02217   -0.01565    0.00634   -0.00419
O1C   3    0.426031    0.275229    0.177041    11.00000    0.01330    0.01685 =
         0.01144    0.00064   -0.00113    0.00028
C1C   1    0.326798    0.245702    0.128422    11.00000    0.01443    0.01974 =
         0.00905    0.00085   -0.00194    0.00052
AFIX  13
H1CA  2    0.323844    0.171304    0.127718    11.00000   -1.20000
AFIX   0
C2C   1    0.185829    0.284071    0.149540    11.00000    0.01093    0.02881 =
         0.01268   -0.00185    0.00057    0.00042
C3C   1    0.370000    0.282069    0.053440    11.00000    0.01442    0.02671 =
         0.01186    0.00163   -0.00196    0.00150
F1C   4    0.178719    0.383677    0.150355    11.00000    0.01680    0.04204 =
         0.03246    0.00431    0.00512    0.00864
F2C   4    0.155230    0.254541    0.217755    11.00000    0.01589    0.04777 =
         0.01447    0.00384    0.00672    0.00086
F3C   4    0.083782    0.251611    0.107362    11.00000    0.01373    0.06403 =
         0.02465   -0.00759   -0.00737   -0.00430
F4C   4    0.381177    0.380185    0.049636    11.00000    0.03732    0.04638 =
         0.01367    0.01018    0.00038    0.00178
F5C   4    0.492705    0.244281    0.036209    11.00000    0.02367    0.04814 =
         0.01677    0.00241    0.00953    0.00728
F6C   4    0.283002    0.254021    0.000199    11.00000    0.03320    0.05534 =
         0.01399   -0.00162   -0.00873   -0.00327
O1D   3    0.392702    0.375361    0.317305    11.00000    0.01752    0.01807 =
         0.01406   -0.00071    0.00218    0.00059
C1D   1    0.340392    0.411881    0.380189    11.00000    0.01428    0.02399 =
         0.01290    0.00115    0.00016   -0.00029
AFIX  13
H1DA  2    0.330858    0.356305    0.416002    11.00000   -1.20000
AFIX   0
C2D   1    0.437689    0.490327    0.411205    11.00000    0.02100    0.03671 =
         0.01165   -0.00450   -0.00350    0.00414
C3D   1    0.197001    0.456890    0.365052    11.00000    0.02398    0.03092 =
         0.01799   -0.00016    0.00399   -0.00123
F1D   4    0.201879    0.524462    0.310958    11.00000    0.02257    0.05164 =
         0.02125    0.01142   -0.00021    0.00561
F2D   4    0.141150    0.502380    0.421319    11.00000    0.02820    0.08191 =
         0.01625   -0.01191    0.00546    0.02139
F3D   4    0.111338    0.386563    0.343590    11.00000    0.01982    0.06580 =
         0.03154   -0.00281   -0.00104   -0.00977
F4D   4    0.457694    0.566127    0.362961    11.00000    0.02888    0.03528 =
         0.04129    0.00287   -0.00569   -0.01045
F5D   4    0.392107    0.531729    0.472271    11.00000    0.03448    0.07566 =
         0.02647   -0.03063   -0.00068    0.00079
F6D   4    0.560622    0.451998    0.424308    11.00000    0.01964    0.05361 =
         0.03452   -0.00629   -0.01486    0.00513
HKLF 4
REM     49w-2aCu in P2(1)2(1)2(1)
REM R1 =  0.0680 for    4190 Fo > 4sig(Fo)  and  0.0795 for all    4923 data
REM    389 parameters refined using    144 restraints
END
WGHT      0.1303      0.0000
REM Instructions for potential hydrogen bonds
HTAB C1A F3B_$1
HTAB C1B F2C
HTAB C1C F4D_$2
HTAB C1D F2A_$3
HTAB C1D F3A
REM Highest difference peak  1.626,  deepest hole -1.288,  1-sigma level  0.158
Q1    1   0.4144  0.3133  0.2904  11.00000  0.05    1.63
Q2    1   0.4127  0.1655  0.2873  11.00000  0.05    1.32
Q3    1   0.4198  0.5622  0.1977  11.00000  0.05    1.30
Q4    1   0.4164  0.4195  0.1958  11.00000  0.05    1.24
Q5    1   0.7017  0.3119  0.1600  11.00000  0.05    1.03
Q6    1   0.6898  0.1727  0.1539  11.00000  0.05    0.87
Q7    1   0.2718  0.1970  0.0016  11.00000  0.05    0.77
Q8    1   0.6203  0.1227  0.2986  11.00000  0.05    0.76
Q9    1   0.4924  0.1836  0.0360  11.00000  0.05    0.71
Q10   1   0.4384  0.3297  0.1811  11.00000  0.05    0.68
Q11   1   0.5672  0.2410  0.2947  11.00000  0.05    0.65
Q12   1   0.3790  0.2394  0.2067  11.00000  0.05    0.64
Q13   1   0.4347  0.2239  0.1722  11.00000  0.05    0.64
Q14   1   0.2693  0.3031 -0.0001  11.00000  0.05    0.63
Q15   1   0.5014  0.2945  0.0381  11.00000  0.05    0.62
Q16   1   0.1476  0.1948  0.2200  11.00000  0.05    0.62
Q17   1   0.4975  0.1657  0.4390  11.00000  0.05    0.59
Q18   1   0.6467  0.2517  0.2972  11.00000  0.05    0.57
Q19   1   0.3935  0.4321  0.3132  11.00000  0.05    0.56
Q20   1   0.6280  0.0236  0.4382  11.00000  0.05    0.54
;
_shelxl_version_number           .2013
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
Fe Fe 0.41997(13) 0.23850(10) 0.28502(6) 0.0109(3) Uani d 1
K K1 0.41988(19) 0.48834(14) 0.19850(9) 0.0162(4) Uani d 1
K K2 0.69671(19) 0.23877(16) 0.16065(9) 0.0196(4) Uani d 1
O O1A 0.6217(6) 0.1993(5) 0.2983(3) 0.0152(12) Uani d 1
C C1A 0.6962(9) 0.2291(6) 0.3584(4) 0.0145(16) Uani d 1
H H1AA 0.6995 0.3035 0.3588 0.017 Uiso calc 1
C C2A 0.6316(10) 0.1946(7) 0.4284(5) 0.0186(18) Uani d 1
C C3A 0.8423(10) 0.1903(8) 0.3490(5) 0.024(2) Uani d 1
F F1A 0.6251(7) 0.0950(4) 0.4340(3) 0.0284(14) Uani d 1
F F2A 0.6983(7) 0.2266(5) 0.4876(3) 0.0347(15) Uani d 1
F F3A 0.5028(6) 0.2283(5) 0.4341(3) 0.0272(13) Uani d 1
F F4A 0.8480(7) 0.0916(5) 0.3445(4) 0.0320(14) Uani d 1
F F5A 0.9267(7) 0.2178(6) 0.4034(4) 0.0449(18) Uani d 1
F F6A 0.8971(6) 0.2258(6) 0.2876(4) 0.0378(16) Uani d 1
O O1B 0.3535(7) 0.1029(5) 0.2980(4) 0.0181(13) Uani d 1
C C1B 0.2276(9) 0.0657(7) 0.3165(5) 0.0170(18) Uani d 1
H H1BA 0.1580 0.1204 0.3163 0.020 Uiso calc 1
C C2B 0.1877(11) -0.0141(8) 0.2603(5) 0.025(2) Uani d 1
C C3B 0.2342(11) 0.0183(8) 0.3922(6) 0.026(2) Uani d 1
F F1B 0.1707(8) 0.0271(6) 0.1949(3) 0.0406(17) Uani d 1
F F2B 0.0739(8) -0.0631(6) 0.2766(4) 0.047(2) Uani d 1
F F3B 0.2873(7) -0.0833(5) 0.2517(3) 0.0323(14) Uani d 1
F F4B 0.1165(8) -0.0222(6) 0.4141(4) 0.0458(19) Uani d 1
F F5B 0.3307(8) -0.0548(5) 0.3957(3) 0.0351(15) Uani d 1
F F6B 0.2697(9) 0.0858(6) 0.4414(4) 0.0445(19) Uani d 1
O O1C 0.4260(6) 0.2752(4) 0.1770(3) 0.0139(11) Uani d 1
C C1C 0.3268(9) 0.2457(7) 0.1284(4) 0.0144(16) Uani d 1
H H1CA 0.3238 0.1713 0.1277 0.017 Uiso calc 1
C C2C 0.1858(9) 0.2841(7) 0.1495(5) 0.0175(17) Uani d 1
C C3C 0.3700(10) 0.2821(7) 0.0534(5) 0.0177(18) Uani d 1
F F1C 0.1787(6) 0.3837(5) 0.1504(3) 0.0304(14) Uani d 1
F F2C 0.1552(6) 0.2545(5) 0.2178(3) 0.0260(12) Uani d 1
F F3C 0.0838(6) 0.2516(6) 0.1074(3) 0.0341(14) Uani d 1
F F4C 0.3812(7) 0.3802(5) 0.0496(3) 0.0325(15) Uani d 1
F F5C 0.4927(6) 0.2443(5) 0.0362(3) 0.0295(13) Uani d 1
F F6C 0.2830(7) 0.2540(6) 0.0002(3) 0.0342(14) Uani d 1
O O1D 0.3927(7) 0.3754(5) 0.3173(3) 0.0165(12) Uani d 1
C C1D 0.3404(10) 0.4119(7) 0.3802(5) 0.0171(18) Uani d 1
H H1DA 0.3309 0.3563 0.4160 0.020 Uiso calc 1
C C2D 0.4377(10) 0.4903(8) 0.4112(5) 0.023(2) Uani d 1
C C3D 0.1970(12) 0.4569(8) 0.3651(5) 0.024(2) Uani d 1
F F1D 0.2019(6) 0.5245(5) 0.3110(3) 0.0318(14) Uani d 1
F F2D 0.1412(7) 0.5024(6) 0.4213(3) 0.0421(19) Uani d 1
F F3D 0.1113(7) 0.3866(6) 0.3436(4) 0.0391(17) Uani d 1
F F4D 0.4577(7) 0.5661(5) 0.3630(4) 0.0351(15) Uani d 1
F F5D 0.3921(8) 0.5317(6) 0.4723(4) 0.046(2) Uani d 1
F F6D 0.5606(7) 0.4520(6) 0.4243(4) 0.0359(16) Uani d 1
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Fe 0.0062(5) 0.0223(7) 0.0041(5) 0.0004(5) -0.0009(4) 0.0011(5)
K1 0.0121(8) 0.0246(9) 0.0119(7) -0.0017(7) 0.0010(7) 0.0019(6)
K2 0.0133(8) 0.0323(10) 0.0134(7) 0.0013(8) 0.0029(7) 0.0011(7)
O1A 0.010(2) 0.024(3) 0.011(2) 0.003(2) -0.002(2) 0.002(2)
C1A 0.014(2) 0.0158(19) 0.0142(19) -0.0003(13) -0.0017(13) 0.0004(13)
C2A 0.018(3) 0.023(3) 0.015(3) 0.000(3) -0.006(3) -0.002(3)
C3A 0.015(4) 0.040(5) 0.017(4) -0.001(4) -0.009(4) 0.000(4)
F1A 0.041(4) 0.031(3) 0.014(2) 0.001(3) -0.003(2) 0.003(2)
F2A 0.041(3) 0.050(4) 0.012(2) 0.001(3) -0.016(2) -0.002(2)
F3A 0.022(3) 0.048(4) 0.012(2) 0.010(3) 0.005(2) 0.002(2)
F4A 0.019(3) 0.039(4) 0.038(3) 0.009(3) -0.004(3) -0.002(3)
F5A 0.021(3) 0.069(4) 0.045(4) -0.002(3) -0.023(3) -0.010(3)
F6A 0.012(3) 0.062(4) 0.039(4) -0.001(3) 0.009(2) 0.008(3)
O1B 0.010(2) 0.021(3) 0.023(3) -0.001(2) 0.004(2) 0.000(2)
C1B 0.013(3) 0.021(3) 0.017(3) 0.002(3) 0.004(3) 0.001(3)
C2B 0.020(5) 0.033(5) 0.021(4) -0.006(4) 0.000(4) 0.003(4)
C3B 0.023(4) 0.032(4) 0.022(3) -0.001(3) 0.008(3) -0.004(3)
F1B 0.042(4) 0.060(4) 0.019(3) -0.006(3) -0.013(3) 0.005(3)
F2B 0.026(4) 0.073(5) 0.042(4) -0.031(4) 0.008(3) -0.011(3)
F3B 0.035(4) 0.036(3) 0.026(3) 0.003(3) -0.002(3) -0.009(3)
F4B 0.030(4) 0.075(5) 0.033(3) -0.017(3) 0.017(3) 0.008(3)
F5B 0.036(4) 0.046(4) 0.022(3) 0.008(3) 0.000(3) 0.007(3)
F6B 0.049(5) 0.063(5) 0.022(3) -0.004(4) 0.006(3) -0.016(3)
O1C 0.0133(16) 0.0168(16) 0.0114(15) 0.0003(12) -0.0011(12) 0.0006(12)
C1C 0.014(3) 0.020(3) 0.009(3) 0.001(3) -0.002(2) 0.001(3)
C2C 0.011(3) 0.029(3) 0.013(3) 0.000(3) 0.001(3) -0.002(3)
C3C 0.014(3) 0.027(3) 0.012(3) 0.002(3) -0.002(3) 0.002(3)
F1C 0.017(3) 0.042(3) 0.032(3) 0.009(3) 0.005(2) 0.004(3)
F2C 0.016(2) 0.048(3) 0.014(2) 0.001(2) 0.0067(19) 0.004(2)
F3C 0.014(2) 0.064(4) 0.025(3) -0.004(3) -0.007(2) -0.008(3)
F4C 0.037(4) 0.046(4) 0.014(2) 0.002(3) 0.000(2) 0.010(2)
F5C 0.024(2) 0.048(3) 0.017(2) 0.007(2) 0.0095(19) 0.002(2)
F6C 0.033(3) 0.055(3) 0.014(2) -0.003(3) -0.009(2) -0.002(2)
O1D 0.0175(17) 0.0181(16) 0.0141(16) 0.0006(12) 0.0022(12) -0.0007(12)
C1D 0.014(3) 0.024(3) 0.013(3) 0.000(3) 0.000(3) 0.001(3)
C2D 0.021(5) 0.037(6) 0.012(4) 0.004(4) -0.003(3) -0.004(4)
C3D 0.024(4) 0.031(4) 0.018(3) -0.001(3) 0.004(3) 0.000(3)
F1D 0.023(3) 0.052(4) 0.021(3) 0.006(3) 0.000(2) 0.011(3)
F2D 0.028(3) 0.082(5) 0.016(3) 0.021(4) 0.005(2) -0.012(3)
F3D 0.020(3) 0.066(5) 0.032(3) -0.010(3) -0.001(3) -0.003(3)
F4D 0.029(4) 0.035(4) 0.041(4) -0.010(3) -0.006(3) 0.003(3)
F5D 0.034(4) 0.076(5) 0.026(3) 0.001(4) -0.001(3) -0.031(3)
F6D 0.020(3) 0.054(4) 0.035(3) 0.005(3) -0.015(3) -0.006(3)
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'
F F 0.0727 0.0534 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O1B Fe O1D . . 143.0(3)
O1B Fe O1C . . 110.7(3)
O1D Fe O1C . . 94.1(2)
O1B Fe O1A . . 93.6(3)
O1D Fe O1A . . 109.7(3)
O1C Fe O1A . . 98.7(2)
O1B Fe K2 . . 109.49(19)
O1D Fe K2 . . 107.45(19)
O1C Fe K2 . . 49.45(18)
O1A Fe K2 . . 49.21(17)
O1B Fe K1 . . 153.8(2)
O1D Fe K1 . . 43.83(18)
O1C Fe K1 . . 50.70(17)
O1A Fe K1 . . 106.50(18)
K2 Fe K1 . . 73.86(5)
O1B Fe K1 . 4_645 44.28(19)
O1D Fe K1 . 4_645 152.21(19)
O1C Fe K1 . 4_645 106.55(17)
O1A Fe K1 . 4_645 49.86(18)
K2 Fe K1 . 4_645 74.57(5)
K1 Fe K1 . 4_645 148.42(4)
O1D K1 O1B . 4_655 112.7(2)
O1D K1 F1A . 4_655 164.9(2)
O1B K1 F1A 4_655 4_655 81.9(2)
O1D K1 O1A . 4_655 122.10(19)
O1B K1 O1A 4_655 4_655 63.20(18)
F1A K1 O1A 4_655 4_655 60.00(17)
O1D K1 F1C . . 83.88(19)
O1B K1 F1C 4_655 . 163.0(2)
F1A K1 F1C 4_655 . 81.81(19)
O1A K1 F1C 4_655 . 112.00(19)
O1D K1 O1C . . 63.35(18)
O1B K1 O1C 4_655 . 123.56(19)
F1A K1 O1C 4_655 . 112.51(17)
O1A K1 O1C 4_655 . 170.39(18)
F1C K1 O1C . . 59.39(18)
O1D K1 F1D . . 57.24(18)
O1B K1 F1D 4_655 . 118.1(2)
F1A K1 F1D 4_655 . 113.43(19)
O1A K1 F1D 4_655 . 74.11(18)
F1C K1 F1D . . 73.39(18)
O1C K1 F1D . . 105.59(19)
O1D K1 F5B . 4_655 115.9(2)
O1B K1 F5B 4_655 4_655 57.84(19)
F1A K1 F5B 4_655 4_655 74.45(19)
O1A K1 F5B 4_655 4_655 108.25(19)
F1C K1 F5B . 4_655 112.55(18)
O1C K1 F5B . 4_655 73.54(18)
F1D K1 F5B . 4_655 171.23(18)
O1D K1 F4A . 4_655 112.61(19)
O1B K1 F4A 4_655 4_655 116.48(19)
F1A K1 F4A 4_655 4_655 54.69(19)
O1A K1 F4A 4_655 4_655 55.65(17)
F1C K1 F4A . 4_655 56.36(17)
O1C K1 F4A . 4_655 115.57(18)
F1D K1 F4A . 4_655 60.14(17)
F5B K1 F4A 4_655 4_655 128.35(19)
O1D K1 F4C . . 116.14(18)
O1B K1 F4C 4_655 . 112.7(2)
F1A K1 F4C 4_655 . 57.82(16)
O1A K1 F4C 4_655 . 117.47(17)
F1C K1 F4C . . 53.42(18)
O1C K1 F4C . . 54.68(16)
F1D K1 F4C . . 126.43(19)
F5B K1 F4C 4_655 . 60.50(18)
F4A K1 F4C 4_655 . 83.19(19)
O1D K1 F3B . 4_655 71.22(18)
O1B K1 F3B 4_655 4_655 54.89(18)
F1A K1 F3B 4_655 4_655 122.69(19)
O1A K1 F3B 4_655 4_655 115.15(17)
F1C K1 F3B . 4_655 132.85(19)
O1C K1 F3B . 4_655 73.62(18)
F1D K1 F3B . 4_655 119.30(17)
F5B K1 F3B 4_655 4_655 51.94(17)
F4A K1 F3B 4_655 4_655 170.79(18)
F4C K1 F3B . 4_655 102.85(19)
O1D K1 F4D . . 55.11(18)
O1B K1 F4D 4_655 . 72.43(19)
F1A K1 F4D 4_655 . 130.92(18)
O1A K1 F4D 4_655 . 71.10(18)
F1C K1 F4D . . 122.75(18)
O1C K1 F4D . . 116.56(17)
F1D K1 F4D . . 51.80(18)
F5B K1 F4D 4_655 . 120.40(19)
F4A K1 F4D 4_655 . 101.14(19)
F4C K1 F4D . . 171.16(18)
F3B K1 F4D 4_655 . 73.87(18)
O1A K2 O1C . . 70.43(17)
O1A K2 F4D . 4_645 80.6(2)
O1C K2 F4D . 4_645 69.08(19)
O1A K2 F3B . 4_655 69.64(18)
O1C K2 F3B . 4_655 80.8(2)
F4D K2 F3B 4_645 4_655 143.3(2)
O1A K2 F5B . 4_655 119.22(19)
O1C K2 F5B . 4_655 77.4(2)
F4D K2 F5B 4_645 4_655 132.1(2)
F3B K2 F5B 4_655 4_655 55.06(17)
O1A K2 F5C . . 122.54(18)
O1C K2 F5C . . 55.93(17)
F4D K2 F5C 4_645 . 63.32(19)
F3B K2 F5C 4_655 . 115.89(19)
F5B K2 F5C 4_655 . 69.82(18)
O1A K2 F6A . . 56.03(17)
O1C K2 F6A . . 123.39(17)
F4D K2 F6A 4_645 . 114.6(2)
F3B K2 F6A 4_655 . 65.49(19)
F5B K2 F6A 4_655 . 112.2(2)
F5C K2 F6A . . 177.8(2)
O1A K2 F6C . 3 170.4(2)
O1C K2 F6C . 3 111.62(18)
F4D K2 F6C 4_645 3 91.4(2)
F3B K2 F6C 4_655 3 119.7(2)
F5B K2 F6C 4_655 3 70.11(19)
F5C K2 F6C . 3 56.78(16)
F6A K2 F6C . 3 124.30(18)
O1A K2 F1D . 4_645 75.14(17)
O1C K2 F1D . 4_645 117.56(18)
F4D K2 F1D 4_645 4_645 54.91(17)
F3B K2 F1D 4_655 4_645 131.32(18)
F5B K2 F1D 4_655 4_645 163.23(19)
F5C K2 F1D . 4_645 111.10(18)
F6A K2 F1D . 4_645 67.20(18)
F6C K2 F1D 3 4_645 96.01(18)
O1A K2 Fe . . 35.22(13)
O1C K2 Fe . . 35.22(12)
F4D K2 Fe 4_645 . 71.94(15)
F3B K2 Fe 4_655 . 71.37(14)
F5B K2 Fe 4_655 . 99.10(15)
F5C K2 Fe . . 89.38(11)
F6A K2 Fe . . 89.56(12)
F6C K2 Fe 3 . 146.14(14)
F1D K2 Fe 4_645 . 97.66(13)
O1A K2 K1 . . 80.40(13)
O1C K2 K1 . . 40.37(13)
F4D K2 K1 4_645 . 109.28(15)
F3B K2 K1 4_655 . 46.14(14)
F5B K2 K1 4_655 . 44.14(14)
F5C K2 K1 . . 72.34(13)
F6A K2 K1 . . 108.52(14)
F6C K2 K1 3 . 107.35(15)
F1D K2 K1 4_645 . 152.62(13)
Fe K2 K1 . . 54.96(4)
O1A K2 K1 . 4_645 39.07(14)
O1C K2 K1 . 4_645 79.67(13)
F4D K2 K1 4_645 4_645 47.01(15)
F3B K2 K1 4_655 4_645 108.57(13)
F5B K2 K1 4_655 4_645 153.69(15)
F5C K2 K1 . 4_645 107.12(14)
F6A K2 K1 . 4_645 70.74(13)
F6C K2 K1 3 4_645 131.40(15)
F1D K2 K1 4_645 4_645 43.05(12)
Fe K2 K1 . 4_645 54.61(4)
K1 K2 K1 . 4_645 109.57(4)
C1A O1A Fe . . 121.7(5)
C1A O1A K2 . . 123.6(5)
Fe O1A K2 . . 95.6(2)
C1A O1A K1 . 4_645 110.2(5)
Fe O1A K1 . 4_645 97.0(2)
K2 O1A K1 . 4_645 104.6(2)
O1A C1A C2A . . 112.0(7)
O1A C1A C3A . . 107.5(7)
C2A C1A C3A . . 112.4(8)
O1A C1A H1AA . . 108.3
C2A C1A H1AA . . 108.3
C3A C1A H1AA . . 108.3
F3A C2A F2A . . 106.5(8)
F3A C2A F1A . . 106.7(8)
F2A C2A F1A . . 106.3(7)
F3A C2A C1A . . 110.7(8)
F2A C2A C1A . . 113.2(8)
F1A C2A C1A . . 113.1(8)
F4A C3A F6A . . 106.6(9)
F4A C3A F5A . . 107.1(8)
F6A C3A F5A . . 106.6(8)
F4A C3A C1A . . 112.7(8)
F6A C3A C1A . . 110.3(8)
F5A C3A C1A . . 113.0(8)
C2A F1A K1 . 4_645 116.1(5)
C3A F4A K1 . 4_645 115.7(6)
C3A F6A K2 . . 114.3(5)
C1B O1B Fe . . 132.1(6)
C1B O1B K1 . 4_645 121.3(5)
Fe O1B K1 . 4_645 105.4(3)
O1B C1B C3B . . 110.0(7)
O1B C1B C2B . . 108.3(7)
C3B C1B C2B . . 109.3(8)
O1B C1B H1BA . . 109.7
C3B C1B H1BA . . 109.7
C2B C1B H1BA . . 109.7
F2B C2B F1B . . 107.9(9)
F2B C2B F3B . . 106.6(9)
F1B C2B F3B . . 105.5(8)
F2B C2B C1B . . 113.9(8)
F1B C2B C1B . . 110.3(8)
F3B C2B C1B . . 112.1(8)
F6B C3B F4B . . 107.3(8)
F6B C3B F5B . . 106.3(9)
F4B C3B F5B . . 106.5(9)
F6B C3B C1B . . 110.3(9)
F4B C3B C1B . . 114.2(9)
F5B C3B C1B . . 111.8(8)
C2B F3B K2 . 4_645 122.8(6)
C2B F3B K1 . 4_645 114.0(6)
K2 F3B K1 4_645 4_645 92.40(19)
C3B F5B K2 . 4_645 126.5(6)
C3B F5B K1 . 4_645 112.8(6)
K2 F5B K1 4_645 4_645 92.91(19)
C1C O1C Fe . . 122.8(5)
C1C O1C K2 . . 124.2(5)
Fe O1C K2 . . 95.3(2)
C1C O1C K1 . . 111.1(5)
Fe O1C K1 . . 96.1(2)
K2 O1C K1 . . 102.4(2)
O1C C1C C2C . . 111.8(7)
O1C C1C C3C . . 107.6(7)
C2C C1C C3C . . 111.9(7)
O1C C1C H1CA . . 108.5
C2C C1C H1CA . . 108.5
C3C C1C H1CA . . 108.5
F3C C2C F1C . . 107.1(8)
F3C C2C F2C . . 106.3(7)
F1C C2C F2C . . 105.8(7)
F3C C2C C1C . . 114.5(7)
F1C C2C C1C . . 112.9(8)
F2C C2C C1C . . 109.8(7)
F4C C3C F5C . . 107.0(8)
F4C C3C F6C . . 106.9(8)
F5C C3C F6C . . 106.5(7)
F4C C3C C1C . . 113.0(7)
F5C C3C C1C . . 109.9(7)
F6C C3C C1C . . 113.2(8)
C2C F1C K1 . . 116.7(5)
C3C F4C K1 . . 115.3(5)
C3C F5C K2 . . 114.6(5)
C3C F6C K2 . 3_455 149.4(6)
C1D O1D Fe . . 130.7(6)
C1D O1D K1 . . 121.9(5)
Fe O1D K1 . . 105.8(2)
O1D C1D C2D . . 109.6(8)
O1D C1D C3D . . 109.1(7)
C2D C1D C3D . . 110.9(8)
O1D C1D H1DA . . 109.1
C2D C1D H1DA . . 109.1
C3D C1D H1DA . . 109.1
F6D C2D F5D . . 108.1(8)
F6D C2D F4D . . 106.2(8)
F5D C2D F4D . . 106.5(9)
F6D C2D C1D . . 111.1(9)
F5D C2D C1D . . 113.4(9)
F4D C2D C1D . . 111.1(7)
F2D C3D F3D . . 107.8(9)
F2D C3D F1D . . 106.4(8)
F3D C3D F1D . . 106.5(8)
F2D C3D C1D . . 114.3(8)
F3D C3D C1D . . 110.1(8)
F1D C3D C1D . . 111.4(8)
C3D F1D K1 . . 115.1(6)
C3D F1D K2 . 4_655 121.0(6)
K1 F1D K2 . 4_655 92.36(18)
C2D F4D K2 . 4_655 130.0(6)
C2D F4D K1 . . 110.6(5)
K2 F4D K1 4_655 . 93.5(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Fe O1B . 1.948(6)
Fe O1D . 1.950(6)
Fe O1C . 2.047(6)
Fe O1A . 2.048(6)
Fe K2 . 3.535(2)
Fe K1 . 3.715(2)
Fe K1 4_645 3.717(2)
K1 O1D . 2.674(6)
K1 O1B 4_655 2.692(7)
K1 F1A 4_655 2.861(6)
K1 O1A 4_655 2.863(7)
K1 F1C . 2.877(7)
K1 O1C . 2.891(6)
K1 F1D . 3.003(6)
K1 F5B 4_655 3.039(7)
K1 F4A 4_655 3.058(7)
K1 F4C . 3.123(6)
K1 F3B 4_655 3.145(7)
K1 F4D . 3.221(7)
K2 O1A . 2.689(6)
K2 O1C . 2.698(7)
K2 F4D 4_645 2.798(8)
K2 F3B 4_655 2.888(7)
K2 F5B 4_655 2.973(7)
K2 F5C . 3.032(6)
K2 F6A . 3.048(7)
K2 F6C 3 3.077(6)
K2 F1D 4_645 3.088(7)
K2 K1 4_645 4.395(3)
O1A C1A . 1.381(10)
O1A K1 4_645 2.863(6)
C1A C2A . 1.507(12)
C1A C3A . 1.524(13)
C1A H1AA . 1.0000
C2A F3A . 1.337(12)
C2A F2A . 1.338(10)
C2A F1A . 1.344(12)
C3A F4A . 1.330(13)
C3A F6A . 1.337(12)
C3A F5A . 1.347(11)
F1A K1 4_645 2.861(6)
F4A K1 4_645 3.058(7)
O1B C1B . 1.367(11)
O1B K1 4_645 2.692(7)
C1B C3B . 1.532(13)
C1B C2B . 1.540(13)
C1B H1BA . 1.0000
C2B F2B . 1.323(12)
C2B F1B . 1.335(11)
C2B F3B . 1.353(13)
C3B F6B . 1.326(13)
C3B F4B . 1.331(12)
C3B F5B . 1.361(13)
F3B K2 4_645 2.888(7)
F3B K1 4_645 3.145(7)
F5B K2 4_645 2.973(7)
F5B K1 4_645 3.039(7)
O1C C1C . 1.375(10)
C1C C2C . 1.517(12)
C1C C3C . 1.522(11)
C1C H1CA . 1.0000
C2C F3C . 1.334(11)
C2C F1C . 1.340(12)
C2C F2C . 1.349(10)
C3C F4C . 1.324(12)
C3C F5C . 1.336(11)
C3C F6C . 1.349(10)
F6C K2 3_455 3.077(6)
O1D C1D . 1.356(10)
C1D C2D . 1.528(13)
C1D C3D . 1.547(14)
C1D H1DA . 1.0000
C2D F6D . 1.325(12)
C2D F5D . 1.330(11)
C2D F4D . 1.365(12)
C3D F2D . 1.319(11)
C3D F3D . 1.321(13)
C3D F1D . 1.348(11)
F1D K2 4_655 3.088(7)
F4D K2 4_655 2.798(8)
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
C1A H1AA F3B 4_655 1.00 2.54 3.236(10) 126.4
C1B H1BA F2C . 1.00 2.56 3.199(11) 121.9
C1C H1CA F4D 4_645 1.00 2.56 3.201(11) 121.8
C1D H1DA F2A 3_456 1.00 2.46 3.361(11) 149.5
C1D H1DA F3A . 1.00 2.42 3.093(11) 123.8
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_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
Fe O1A C1A C2A . . 58.2(9)
K2 O1A C1A C2A . . -178.7(5)
K1 O1A C1A C2A 4_645 . -54.1(8)
Fe O1A C1A C3A . . -177.8(6)
K2 O1A C1A C3A . . -54.7(8)
K1 O1A C1A C3A 4_645 . 69.8(7)
O1A C1A C2A F3A . . -57.5(10)
C3A C1A C2A F3A . . -178.7(8)
O1A C1A C2A F2A . . -177.0(7)
C3A C1A C2A F2A . . 61.8(10)
O1A C1A C2A F1A . . 62.1(10)
C3A C1A C2A F1A . . -59.1(11)
O1A C1A C3A F4A . . -60.4(10)
C2A C1A C3A F4A . . 63.3(10)
O1A C1A C3A F6A . . 58.6(10)
C2A C1A C3A F6A . . -177.7(8)
O1A C1A C3A F5A . . 177.9(8)
C2A C1A C3A F5A . . -58.4(11)
F3A C2A F1A K1 . 4_645 87.7(7)
F2A C2A F1A K1 . 4_645 -159.0(5)
C1A C2A F1A K1 . 4_645 -34.2(10)
F6A C3A F4A K1 . 4_645 -100.7(7)
F5A C3A F4A K1 . 4_645 145.5(6)
C1A C3A F4A K1 . 4_645 20.5(9)
F4A C3A F6A K2 . . 84.6(8)
F5A C3A F6A K2 . . -161.2(6)
C1A C3A F6A K2 . . -38.1(9)
Fe O1B C1B C3B . . -111.6(8)
K1 O1B C1B C3B 4_645 . 54.1(9)
Fe O1B C1B C2B . . 129.0(7)
K1 O1B C1B C2B 4_645 . -65.4(8)
O1B C1B C2B F2B . . 173.4(8)
C3B C1B C2B F2B . . 53.6(11)
O1B C1B C2B F1B . . -65.1(10)
C3B C1B C2B F1B . . 175.1(8)
O1B C1B C2B F3B . . 52.2(10)
C3B C1B C2B F3B . . -67.6(10)
O1B C1B C3B F6B . . 60.7(10)
C2B C1B C3B F6B . . 179.4(9)
O1B C1B C3B F4B . . -178.5(8)
C2B C1B C3B F4B . . -59.7(11)
O1B C1B C3B F5B . . -57.4(11)
C2B C1B C3B F5B . . 61.4(11)
F2B C2B F3B K2 . 4_645 -36.4(10)
F1B C2B F3B K2 . 4_645 -151.0(5)
C1B C2B F3B K2 . 4_645 88.9(8)
F2B C2B F3B K1 . 4_645 -146.4(6)
F1B C2B F3B K1 . 4_645 99.1(7)
C1B C2B F3B K1 . 4_645 -21.1(9)
F6B C3B F5B K2 . 4_645 161.5(6)
F4B C3B F5B K2 . 4_645 47.3(10)
C1B C3B F5B K2 . 4_645 -78.1(9)
F6B C3B F5B K1 . 4_645 -86.2(8)
F4B C3B F5B K1 . 4_645 159.6(6)
C1B C3B F5B K1 . 4_645 34.2(9)
Fe O1C C1C C2C . . 59.7(9)
K2 O1C C1C C2C . . -175.5(5)
K1 O1C C1C C2C . . -52.8(8)
Fe O1C C1C C3C . . -177.0(5)
K2 O1C C1C C3C . . -52.3(8)
K1 O1C C1C C3C . . 70.5(7)
O1C C1C C2C F3C . . -175.2(7)
C3C C1C C2C F3C . . 64.0(10)
O1C C1C C2C F1C . . 61.9(10)
C3C C1C C2C F1C . . -58.9(10)
O1C C1C C2C F2C . . -55.9(10)
C3C C1C C2C F2C . . -176.7(7)
O1C C1C C3C F4C . . -60.8(10)
C2C C1C C3C F4C . . 62.4(10)
O1C C1C C3C F5C . . 58.6(9)
C2C C1C C3C F5C . . -178.2(8)
O1C C1C C3C F6C . . 177.5(8)
C2C C1C C3C F6C . . -59.3(10)
F3C C2C F1C K1 . . -162.6(5)
F2C C2C F1C K1 . . 84.4(7)
C1C C2C F1C K1 . . -35.7(8)
F5C C3C F4C K1 . . -100.1(6)
F6C C3C F4C K1 . . 146.1(5)
C1C C3C F4C K1 . . 20.9(9)
F4C C3C F5C K2 . . 82.7(7)
F6C C3C F5C K2 . . -163.3(5)
C1C C3C F5C K2 . . -40.3(9)
F4C C3C F6C K2 . 3_455 50.4(15)
F5C C3C F6C K2 . 3_455 -63.7(14)
C1C C3C F6C K2 . 3_455 175.4(8)
Fe O1D C1D C2D . . 130.2(7)
K1 O1D C1D C2D . . -66.0(9)
Fe O1D C1D C3D . . -108.2(8)
K1 O1D C1D C3D . . 55.6(9)
O1D C1D C2D F6D . . -59.5(10)
C3D C1D C2D F6D . . 179.9(7)
O1D C1D C2D F5D . . 178.5(8)
C3D C1D C2D F5D . . 58.0(11)
O1D C1D C2D F4D . . 58.5(10)
C3D C1D C2D F4D . . -62.0(10)
O1D C1D C3D F2D . . -174.5(9)
C2D C1D C3D F2D . . -53.7(11)
O1D C1D C3D F3D . . 64.0(10)
C2D C1D C3D F3D . . -175.2(7)
O1D C1D C3D F1D . . -53.9(10)
C2D C1D C3D F1D . . 66.9(10)
F2D C3D F1D K1 . . 154.9(6)
F3D C3D F1D K1 . . -90.3(8)
C1D C3D F1D K1 . . 29.8(9)
F2D C3D F1D K2 . 4_655 45.4(10)
F3D C3D F1D K2 . 4_655 160.2(5)
C1D C3D F1D K2 . 4_655 -79.8(8)
F6D C2D F4D K2 . 4_655 -153.1(5)
F5D C2D F4D K2 . 4_655 -38.1(11)
C1D C2D F4D K2 . 4_655 85.9(9)
F6D C2D F4D K1 . . 93.2(7)
F5D C2D F4D K1 . . -151.8(6)
C1D C2D F4D K1 . . -27.8(9)