#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:00:54 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179358 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/55/4325594.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_4325594
loop_
_publ_author_name
'Stefanie A. Cantalupo'
'Helen E. Ferreira'
'Eman Bataineh'
'Annie J. King'
'Montana V. Petersen'
'Teresa Wojtasiewicz'
'Antonio G. DiPasquale'
'Arnold L. Rheingold'
'Linda H. Doerrer'
_publ_section_title
;
 Synthesis with Structural and Electronic Characterization of Homoleptic
 Fe(II)- and Fe(III)-Fluorinated Phenolate Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6584
_journal_page_last               6596
_journal_paper_doi               10.1021/ic2003782
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C36 H24 F20 Fe K O10'
_chemical_formula_weight         1091.50
_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                97.7070(10)
_cell_angle_beta                 110.9000(10)
_cell_angle_gamma                106.8200(10)
_cell_formula_units_Z            2
_cell_length_a                   11.4435(8)
_cell_length_b                   14.0079(10)
_cell_length_c                   14.5871(10)
_cell_measurement_reflns_used    6489
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.84
_cell_measurement_theta_min      2.73
_cell_volume                     2016.0(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.902
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0213
_diffrn_reflns_av_sigmaI/netI    0.0275
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            24309
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    0.627
_exptl_absorpt_correction_T_max  0.8848
_exptl_absorpt_correction_T_min  0.7874
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red-purple
_exptl_crystal_density_diffrn    1.798
_exptl_crystal_description       block
_exptl_crystal_F_000             1090
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.724
_refine_diff_density_min         -0.716
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_matrix_type           full
_refine_ls_number_parameters     664
_refine_ls_number_reflns         9019
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0789
_refine_ls_R_factor_gt           0.0659
_refine_ls_shift/su_max          0.125
_refine_ls_shift/su_mean         0.016
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1300P)²+2.8000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1913
_refine_ls_wR_factor_ref         0.2067
_reflns_number_gt                7282
_reflns_number_total             9019
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2003782_si_002_6.cif
_cod_data_source_block           lhd72_compound_5
_cod_database_code               4325594
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
Fe1 Fe 0.53030(4) 0.07501(3) 0.42721(3) 0.02693(15) Uani 1 1 d .
K1 K 0.0000 0.0000 0.0000 0.0323(2) Uani 1 2 d S
K2 K 0.48714(16) -0.43903(13) -0.00228(11) 0.0384(4) Uani 0.50 1 d P
F12 F 0.1684(2) -0.13026(19) 0.34233(17) 0.0444(5) Uani 1 1 d .
F13 F -0.0695(2) -0.1083(2) 0.2947(2) 0.0638(8) Uani 1 1 d .
F14 F -0.0854(3) 0.0652(3) 0.3874(3) 0.0801(11) Uani 1 1 d .
F15 F 0.1420(3) 0.2181(3) 0.5318(3) 0.0746(9) Uani 1 1 d .
F16 F 0.3808(3) 0.19463(19) 0.58489(19) 0.0484(6) Uani 1 1 d .
F22 F 0.5151(2) 0.38689(17) 0.38065(16) 0.0463(6) Uani 1 1 d .
F23 F 0.6759(3) 0.56993(17) 0.51942(19) 0.0542(6) Uani 1 1 d .
F24 F 0.8310(3) 0.57689(19) 0.7125(2) 0.0643(8) Uani 1 1 d .
F25 F 0.8230(3) 0.3967(2) 0.76662(18) 0.0660(8) Uani 1 1 d .
F26 F 0.6541(3) 0.21324(17) 0.63000(17) 0.0476(6) Uani 1 1 d .
F32 F 0.5939(2) 0.14167(17) 0.23500(16) 0.0419(5) Uani 1 1 d .
F33 F 0.7114(3) 0.2992(3) 0.1746(2) 0.0726(9) Uani 1 1 d .
F34 F 0.9504(3) 0.4506(2) 0.3066(3) 0.0831(10) Uani 1 1 d .
F35 F 1.0706(3) 0.4356(2) 0.4992(2) 0.0656(8) Uani 1 1 d .
F36 F 0.9450(2) 0.28398(19) 0.56459(17) 0.0483(6) Uani 1 1 d .
F42 F 0.5968(2) -0.07220(18) 0.27525(18) 0.0457(5) Uani 1 1 d .
F43 F 0.5267(4) -0.2422(2) 0.1284(2) 0.0676(8) Uani 1 1 d .
F44 F 0.2658(4) -0.3430(2) -0.0046(2) 0.0867(12) Uani 1 1 d .
F45 F 0.0773(3) -0.2611(3) 0.00348(19) 0.0808(10) Uani 1 1 d .
F46 F 0.1481(2) -0.0887(2) 0.14977(17) 0.0512(6) Uani 1 1 d .
O1 O 0.4029(2) 0.01969(18) 0.49306(18) 0.0307(5) Uani 1 1 d .
O2 O 0.5013(2) 0.20339(17) 0.43295(18) 0.0318(5) Uani 1 1 d .
O3 O 0.7065(2) 0.13150(19) 0.43475(18) 0.0329(5) Uani 1 1 d .
O4 O 0.4050(2) 0.00407(18) 0.29405(17) 0.0329(5) Uani 1 1 d .
O5 O 0.2585(2) 0.06261(19) 0.00706(17) 0.0343(5) Uani 1 1 d .
O6 O 0.1977(2) 0.17602(18) 0.14969(17) 0.0335(5) Uani 1 1 d .
O7 O -0.0463(2) 0.08164(18) 0.16594(18) 0.0352(5) Uani 1 1 d .
O8 O 0.7314(3) -0.4170(3) 0.0050(3) 0.0656(9) Uani 1 1 d .
O9 O 0.5187(8) -0.4841(7) -0.1814(4) 0.057(2) Uani 0.50 1 d P
O9' O 0.5407(10) -0.5555(5) -0.1796(4) 0.065(2) Uani 0.50 1 d P
O10 O 0.2617(7) -0.5355(7) -0.1845(5) 0.0633(19) Uani 0.50 1 d P
O10' O 0.2868(8) -0.6066(7) -0.1853(5) 0.0678(19) Uani 0.50 1 d P
C11 C 0.2826(3) 0.0304(3) 0.4663(3) 0.0350(7) Uani 1 1 d .
C12 C 0.1649(4) -0.0445(3) 0.3912(3) 0.0393(8) Uani 1 1 d .
C13 C 0.0428(4) -0.0331(4) 0.3659(3) 0.0516(11) Uani 1 1 d .
C14 C 0.0340(5) 0.0550(4) 0.4132(4) 0.0581(13) Uani 1 1 d .
C15 C 0.1487(5) 0.1290(4) 0.4852(4) 0.0528(11) Uani 1 1 d .
C16 C 0.2704(4) 0.1183(3) 0.5121(3) 0.0417(8) Uani 1 1 d .
C21 C 0.5817(3) 0.2931(3) 0.5006(3) 0.0314(7) Uani 1 1 d .
C22 C 0.5904(4) 0.3870(3) 0.4761(3) 0.0356(7) Uani 1 1 d .
C23 C 0.6725(4) 0.4815(3) 0.5462(3) 0.0415(8) Uani 1 1 d .
C24 C 0.7514(4) 0.4849(3) 0.6436(3) 0.0484(10) Uani 1 1 d .
C25 C 0.7470(4) 0.3945(3) 0.6709(3) 0.0473(10) Uani 1 1 d .
C26 C 0.6612(4) 0.3007(3) 0.6012(3) 0.0382(8) Uani 1 1 d .
C31 C 0.7630(3) 0.2078(3) 0.4030(3) 0.0316(7) Uani 1 1 d .
C32 C 0.7081(4) 0.2156(3) 0.3035(3) 0.0365(8) Uani 1 1 d .
C33 C 0.7701(5) 0.2961(3) 0.2712(4) 0.0493(10) Uani 1 1 d .
C34 C 0.8925(5) 0.3711(3) 0.3379(4) 0.0561(11) Uani 1 1 d .
C35 C 0.9503(4) 0.3645(3) 0.4342(4) 0.0496(10) Uani 1 1 d .
C36 C 0.8867(4) 0.2861(3) 0.4674(3) 0.0389(8) Uani 1 1 d .
C41 C 0.3736(4) -0.0776(3) 0.2212(3) 0.0334(7) Uani 1 1 d .
C42 C 0.4674(4) -0.1191(3) 0.2103(3) 0.0392(8) Uani 1 1 d .
C43 C 0.4312(5) -0.2057(3) 0.1348(3) 0.0494(10) Uani 1 1 d .
C44 C 0.3011(6) -0.2557(3) 0.0662(3) 0.0560(12) Uani 1 1 d .
C45 C 0.2060(5) -0.2152(4) 0.0712(3) 0.0568(13) Uani 1 1 d .
C46 C 0.2414(4) -0.1269(3) 0.1471(3) 0.0398(8) Uani 1 1 d .
C51 C 0.2708(4) 0.0398(3) -0.0867(3) 0.0400(8) Uani 1 1 d .
C52 C 0.3392(4) 0.1681(3) 0.0640(3) 0.0370(8) Uani 1 1 d .
C53 C 0.3315(4) 0.1842(3) 0.1659(3) 0.0376(8) Uani 1 1 d .
C54 C 0.1849(4) 0.1886(3) 0.2443(3) 0.0349(7) Uani 1 1 d .
C55 C 0.0444(4) 0.1843(3) 0.2233(3) 0.0363(8) Uani 1 1 d .
C56 C -0.1827(4) 0.0714(3) 0.1427(3) 0.0404(8) Uani 1 1 d .
C57 C 0.8504(5) -0.3730(5) 0.0930(4) 0.0655(13) Uani 1 1 d .
C58 C 0.7499(5) -0.4204(5) -0.0863(4) 0.0631(13) Uani 1 1 d .
C59 C 0.6051(13) -0.4527(8) -0.1731(7) 0.052(2) Uani 0.50 1 d P
C59' C 0.6347(13) -0.5038(10) -0.1736(8) 0.061(3) Uani 0.50 1 d P
C60 C 0.395(2) -0.5692(19) -0.2624(13) 0.087(6) Uani 0.50 1 d P
C60' C 0.4303(15) -0.5949(14) -0.2697(11) 0.075(5) Uani 0.50 1 d P
C61 C 0.2945(15) -0.5291(11) -0.2731(8) 0.067(3) Uani 0.50 1 d P
C61' C 0.3109(16) -0.5861(14) -0.2674(8) 0.075(4) Uani 0.50 1 d P
C62 C 0.1722(6) -0.6215(8) -0.1861(5) 0.106(3) Uani 1 1 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'
F F 0.0171 0.0103 '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'
O O 0.0106 0.0060 '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_1
_geom_angle_site_symmetry_3
O4 Fe1 O3 111.69(11) . .
O4 Fe1 O2 98.52(10) . .
O3 Fe1 O2 94.61(11) . .
O4 Fe1 O1 112.39(10) . 2_656
O3 Fe1 O1 86.27(10) . 2_656
O2 Fe1 O1 146.37(10) . 2_656
O4 Fe1 O1 95.08(10) . .
O3 Fe1 O1 150.64(10) . .
O2 Fe1 O1 93.07(10) . .
O1 Fe1 O1 72.00(10) 2_656 .
O6 K1 O6 180.0 . 2
O6 K1 O5 118.54(7) . 2
O6 K1 O5 61.47(7) 2 2
O6 K1 O5 61.46(7) . .
O6 K1 O5 118.53(7) 2 .
O5 K1 O5 179.998(2) 2 .
O6 K1 O7 60.62(7) . .
O6 K1 O7 119.38(7) 2 .
O5 K1 O7 59.53(7) 2 .
O5 K1 O7 120.47(7) . .
O6 K1 O7 119.38(7) . 2
O6 K1 O7 60.62(7) 2 2
O5 K1 O7 120.47(7) 2 2
O5 K1 O7 59.53(7) . 2
O7 K1 O7 180.0 . 2
O6 K1 F46 77.89(7) . .
O6 K1 F46 102.11(7) 2 .
O5 K1 F46 105.52(7) 2 .
O5 K1 F46 74.49(7) . .
O7 K1 F46 81.36(8) . .
O7 K1 F46 98.64(8) 2 .
O6 K1 F46 102.11(7) . 2
O6 K1 F46 77.89(7) 2 2
O5 K1 F46 74.48(7) 2 2
O5 K1 F46 105.51(7) . 2
O7 K1 F46 98.64(8) . 2
O7 K1 F46 81.36(8) 2 2
F46 K1 F46 179.998(1) . 2
K2 K2 O8 70.85(13) 2_645 .
K2 K2 O8 69.64(13) 2_645 2_645
O8 K2 O8 140.48(8) . 2_645
K2 K2 O10 90.5(2) 2_645 .
O8 K2 O10 119.93(17) . .
O8 K2 O10 60.71(18) 2_645 .
K2 K2 O9 79.6(2) 2_645 .
O8 K2 O9 60.01(17) . .
O8 K2 O9 111.96(19) 2_645 .
O10 K2 O9 60.6(2) . .
K2 K2 O9' 85.49(19) 2_645 2_645
O8 K2 O9' 116.0(2) . 2_645
O8 K2 O9' 60.77(19) 2_645 2_645
O10 K2 O9' 118.7(2) . 2_645
O9 K2 O9' 165.0(2) . 2_645
K2 K2 O10' 74.9(2) 2_645 2_645
O8 K2 O10' 58.2(2) . 2_645
O8 K2 O10' 110.32(18) 2_645 2_645
O10 K2 O10' 165.2(2) . 2_645
O9 K2 O10' 117.8(2) . 2_645
O9' K2 O10' 58.4(3) 2_645 2_645
K2 K2 F43 142.49(13) 2_645 .
O8 K2 F43 104.58(12) . .
O8 K2 F43 106.53(11) 2_645 .
O10 K2 F43 121.1(2) . .
O9 K2 F43 131.8(2) . .
O9' K2 F43 62.54(16) 2_645 .
O10' K2 F43 71.8(2) 2_645 .
K2 K2 O10' 68.56(19) 2_645 .
O8 K2 O10' 107.8(2) . .
O8 K2 O10' 56.69(17) 2_645 .
O10 K2 O10' 22.1(2) . .
O9 K2 O10' 55.8(2) . .
O9' K2 O10' 117.2(2) 2_645 .
O10' K2 O10' 143.48(11) 2_645 .
F43 K2 O10' 142.2(2) . .
K2 K2 O9 64.25(18) 2_645 2_645
O8 K2 O9 105.12(17) . 2_645
O8 K2 O9 56.53(16) 2_645 2_645
O10 K2 O9 117.0(2) . 2_645
O9 K2 O9 143.81(11) . 2_645
O9' K2 O9 21.28(19) 2_645 2_645
O10' K2 O9 54.3(2) 2_645 2_645
F43 K2 O9 82.28(17) . 2_645
O10' K2 O9 107.2(2) . 2_645
K2 K2 F44 138.84(14) 2_645 .
O8 K2 F44 150.23(12) . .
O8 K2 F44 69.25(11) 2_645 .
O10 K2 F44 71.09(18) . .
O9 K2 F44 118.10(19) . .
O9' K2 F44 73.0(2) 2_645 .
O10' K2 F44 118.4(2) 2_645 .
F43 K2 F44 52.34(9) . .
O10' K2 F44 90.3(2) . .
O9 K2 F44 91.18(17) 2_645 .
K2 K2 O9' 60.07(14) 2_645 .
O8 K2 O9' 55.43(19) . .
O8 K2 O9' 103.12(18) 2_645 .
O10 K2 O9' 65.6(2) . .
O9 K2 O9' 19.5(2) . .
O9' K2 O9' 145.56(11) 2_645 .
O10' K2 O9' 107.9(3) 2_645 .
F43 K2 O9' 148.31(16) . .
O10' K2 O9' 52.8(2) . .
O9 K2 O9' 124.30(18) 2_645 .
F44 K2 O9' 132.93(17) . .
C43 F43 K2 127.9(3) . .
C44 F44 K2 119.2(3) . .
C46 F46 K1 127.7(2) . .
C11 O1 Fe1 128.2(2) . 2_656
C11 O1 Fe1 122.3(2) . .
Fe1 O1 Fe1 108.00(10) 2_656 .
C21 O2 Fe1 126.7(2) . .
C31 O3 Fe1 132.1(2) . .
C41 O4 Fe1 140.9(2) . .
C51 O5 C52 111.1(3) . .
C51 O5 K1 117.4(2) . .
C52 O5 K1 113.3(2) . .
C53 O6 C54 110.5(2) . .
C53 O6 K1 113.7(2) . .
C54 O6 K1 113.62(19) . .
C55 O7 C56 111.4(3) . .
C55 O7 K1 114.4(2) . .
C56 O7 K1 115.14(19) . .
C57 O8 C58 113.9(4) . .
C57 O8 K2 124.6(3) . .
C58 O8 K2 118.8(3) . .
C57 O8 K2 121.1(3) . 2_645
C58 O8 K2 118.7(3) . 2_645
K2 O8 K2 39.52(8) . 2_645
C59 O9 O9' 86.6(11) . .
C59 O9 C59' 37.5(8) . .
O9' O9 C59' 49.1(7) . .
C59 O9 C60 135.5(11) . .
O9' O9 C60 74.5(10) . .
C59' O9 C60 110.9(9) . .
C59 O9 C60' 116.3(11) . .
O9' O9 C60' 54.9(8) . .
C59' O9 C60' 88.0(9) . .
C60 O9 C60' 23.0(7) . .
C59 O9 K2 112.4(8) . .
O9' O9 K2 103.0(6) . .
C59' O9 K2 117.0(5) . .
C60 O9 K2 110.9(7) . .
C60' O9 K2 123.5(6) . .
C59 O9 K2 110.8(8) . 2_645
O9' O9 K2 66.9(6) . 2_645
C59' O9 K2 93.1(6) . 2_645
C60 O9 K2 98.3(9) . 2_645
C60' O9 K2 98.6(6) . 2_645
K2 O9 K2 36.19(11) . 2_645
C59' O9' O9 80.1(9) . .
C59' O9' C60' 121.3(10) . .
O9 O9' C60' 83.5(11) . .
C59' O9' C59 39.2(8) . .
O9 O9' C59 41.0(6) . .
C60' O9' C59 107.2(10) . .
C59' O9' C60 125.1(13) . .
O9 O9' C60 64.4(11) . .
C60' O9' C60 23.0(10) . .
C59 O9' C60 97.1(12) . .
C59' O9' K2 116.6(7) . 2_645
O9 O9' K2 91.9(6) . 2_645
C60' O9' K2 119.9(8) . 2_645
C59 O9' K2 107.1(6) . 2_645
C60 O9' K2 105.6(8) . 2_645
C59' O9' K2 104.7(7) . .
O9 O9' K2 57.5(5) . .
C60' O9' K2 112.5(10) . .
C59 O9' K2 78.7(6) . .
C60 O9' K2 90.5(7) . .
K2 O9' K2 34.44(11) 2_645 .
O10' O10 C62 61.6(8) . .
O10' O10 C61 86.7(8) . .
C62 O10 C61 120.1(8) . .
O10' O10 C61' 54.9(8) . .
C62 O10 C61' 99.0(9) . .
C61 O10 C61' 31.8(6) . .
O10' O10 K2 88.3(6) . .
C62 O10 K2 115.9(5) . .
C61 O10 K2 111.9(6) . .
C61' O10 K2 107.2(6) . .
O10' O10 K2 55.4(5) . 2_645
C62 O10 K2 92.9(5) . 2_645
C61 O10 K2 109.6(7) . 2_645
C61' O10 K2 88.8(6) . 2_645
K2 O10 K2 33.17(11) . 2_645
O10 O10' C62 67.6(8) . .
O10 O10' C61' 83.5(9) . .
C62 O10' C61' 120.4(9) . .
O10 O10' C61 55.1(6) . .
C62 O10' C61 103.9(8) . .
C61' O10' C61 28.4(7) . .
O10 O10' K2 105.8(6) . 2_645
C62 O10' K2 119.9(5) . 2_645
C61' O10' K2 117.7(8) . 2_645
C61 O10' K2 120.6(6) . 2_645
O10 O10' K2 69.6(5) . .
C62 O10' K2 108.2(6) . .
C61' O10' K2 108.4(8) . .
C61 O10' K2 95.1(5) . .
K2 O10' K2 36.52(11) 2_645 .
O1 C11 C16 121.3(4) . .
O1 C11 C12 122.4(3) . .
C16 C11 C12 116.4(3) . .
F12 C12 C13 118.3(4) . .
F12 C12 C11 120.1(3) . .
C13 C12 C11 121.6(4) . .
F13 C13 C14 119.4(4) . .
F13 C13 C12 120.0(5) . .
C14 C13 C12 120.6(4) . .
F14 C14 C15 122.2(5) . .
F14 C14 C13 119.8(5) . .
C15 C14 C13 118.0(4) . .
C14 C15 C16 122.2(4) . .
C14 C15 F15 118.7(4) . .
C16 C15 F15 119.1(5) . .
F16 C16 C15 119.3(4) . .
F16 C16 C11 119.5(3) . .
C15 C16 C11 121.2(4) . .
O2 C21 C22 121.9(3) . .
O2 C21 C26 122.7(3) . .
C22 C21 C26 115.4(3) . .
F22 C22 C23 118.0(3) . .
F22 C22 C21 119.4(3) . .
C23 C22 C21 122.6(3) . .
F23 C23 C24 119.7(3) . .
F23 C23 C22 120.5(3) . .
C24 C23 C22 119.8(3) . .
F24 C24 C23 120.0(4) . .
F24 C24 C25 120.4(4) . .
C23 C24 C25 119.6(3) . .
F25 C25 C24 120.3(4) . .
F25 C25 C26 119.6(4) . .
C24 C25 C26 120.1(4) . .
F26 C26 C25 119.4(3) . .
F26 C26 C21 118.2(3) . .
C25 C26 C21 122.4(3) . .
O3 C31 C36 121.4(3) . .
O3 C31 C32 123.2(3) . .
C36 C31 C32 115.3(3) . .
F32 C32 C33 117.9(3) . .
F32 C32 C31 119.7(3) . .
C33 C32 C31 122.3(4) . .
F33 C33 C34 120.8(4) . .
F33 C33 C32 119.3(4) . .
C34 C33 C32 119.9(4) . .
C35 C34 F34 121.1(4) . .
C35 C34 C33 119.4(4) . .
F34 C34 C33 119.5(5) . .
C34 C35 F35 120.0(4) . .
C34 C35 C36 120.8(4) . .
F35 C35 C36 119.2(4) . .
F36 C36 C35 119.2(3) . .
F36 C36 C31 118.5(3) . .
C35 C36 C31 122.3(4) . .
O4 C41 C46 120.5(3) . .
O4 C41 C42 123.6(3) . .
C46 C41 C42 115.9(3) . .
F42 C42 C43 118.8(4) . .
F42 C42 C41 119.0(3) . .
C43 C42 C41 122.3(4) . .
F43 C43 C42 119.4(4) . .
F43 C43 C44 119.5(4) . .
C42 C43 C44 121.0(5) . .
F44 C44 C43 120.5(5) . .
F44 C44 C45 120.7(5) . .
C43 C44 C45 118.8(4) . .
F45 C45 C44 120.4(4) . .
F45 C45 C46 118.7(5) . .
C44 C45 C46 120.8(4) . .
F46 C46 C45 119.7(4) . .
F46 C46 C41 119.2(3) . .
C45 C46 C41 121.0(4) . .
O5 C51 C56 108.2(3) . 2
O5 C52 C53 108.3(3) . .
O6 C53 C52 108.6(3) . .
O6 C54 C55 108.2(3) . .
O7 C55 C54 108.0(3) . .
O7 C56 C51 108.0(3) . 2
O8 C57 C62 112.3(4) . 2_645
O8 C58 C59' 111.6(5) . .
O8 C58 C59 105.1(5) . .
C59' C58 C59 33.1(5) . .
C59' C59 O9 103.1(15) . .
C59' C59 O9' 50.7(10) . .
O9 C59 O9' 52.4(9) . .
C59' C59 C58 68.7(12) . .
O9 C59 C58 137.0(10) . .
O9' C59 C58 105.1(8) . .
C59' C59 K2 110.2(10) . .
O9 C59 K2 52.5(7) . .
O9' C59 K2 76.5(6) . .
C58 C59 K2 89.5(4) . .
C59' C59 K2 79.2(9) . 2_645
O9 C59 K2 55.0(7) . 2_645
O9' C59 K2 50.3(4) . 2_645
C58 C59 K2 82.2(4) . 2_645
K2 C59 K2 31.31(11) . 2_645
C59 C59' O9' 90.1(15) . .
C59 C59' O9 39.4(10) . .
O9' C59' O9 50.8(7) . .
C59 C59' C58 78.2(12) . .
O9' C59' C58 131.6(9) . .
O9 C59' C58 106.7(9) . .
C59 C59' K2 86.2(10) . 2_645
O9' C59' K2 47.0(5) . 2_645
O9 C59' K2 62.7(5) . 2_645
C58 C59' K2 85.1(4) . 2_645
C60' C60 C61' 135(5) . .
C60' C60 C61 165(3) . .
C61' C60 C61 38.2(14) . .
C60' C60 O9 91(3) . .
C61' C60 O9 127.2(17) . .
C61 C60 O9 103.3(14) . .
C60' C60 O9' 56(2) . .
C61' C60 O9' 138(2) . .
C61 C60 O9' 139.7(14) . .
O9 C60 O9' 41.1(6) . .
C60 C60' O9' 101(3) . .
C60 C60' C61' 26(3) . .
O9' C60' C61' 115.9(13) . .
C60 C60' O9 66(3) . .
O9' C60' O9 41.6(6) . .
C61' C60' O9 89.6(12) . .
C61' C61 C60 38.7(17) . .
C61' C61 O10 86.0(14) . .
C60 C61 O10 107.5(12) . .
C61' C61 O10' 47.8(12) . .
C60 C61 O10' 74.7(12) . .
O10 C61 O10' 38.2(5) . .
C61 C61' C60 103(3) . .
C61 C61' O10' 103.9(15) . .
C60 C61' O10' 118.5(16) . .
C61 C61' C60' 121(2) . .
C60 C61' C60' 19(2) . .
O10' C61' C60' 115.8(12) . .
C61 C61' O10 62.2(12) . .
C60 C61' O10 126.6(17) . .
O10' C61' O10 41.6(6) . .
C60' C61' O10 138.6(10) . .
O10' C62 O10 50.8(5) . .
O10' C62 C57 121.2(6) . 2_645
O10 C62 C57 118.2(6) . 2_645
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 O4 1.867(2) .
Fe1 O3 1.897(2) .
Fe1 O2 1.917(2) .
Fe1 O1 2.016(2) 2_656
Fe1 O1 2.048(2) .
K1 O6 2.787(2) .
K1 O6 2.787(2) 2
K1 O5 2.791(2) 2
K1 O5 2.791(2) .
K1 O7 2.823(2) .
K1 O7 2.823(2) 2
K1 F46 2.914(2) .
K1 F46 2.914(2) 2
K2 K2 1.821(3) 2_645
K2 O8 2.683(4) .
K2 O8 2.704(4) 2_645
K2 O10 2.770(6) .
K2 O9 2.778(6) .
K2 O9' 2.790(7) 2_645
K2 O10' 2.848(7) 2_645
K2 F43 2.948(3) .
K2 O10' 2.955(8) .
K2 O9 3.033(8) 2_645
K2 F44 3.186(5) .
K2 O9' 3.210(8) .
F12 C12 1.330(5) .
F13 C13 1.346(5) .
F14 C14 1.337(5) .
F15 C15 1.376(6) .
F16 C16 1.351(5) .
F22 C22 1.350(4) .
F23 C23 1.342(4) .
F24 C24 1.349(4) .
F25 C25 1.346(4) .
F26 C26 1.337(4) .
F32 C32 1.337(4) .
F33 C33 1.340(5) .
F34 C34 1.348(5) .
F35 C35 1.344(5) .
F36 C36 1.343(5) .
F42 C42 1.338(5) .
F43 C43 1.359(6) .
F44 C44 1.343(5) .
F45 C45 1.342(5) .
F46 C46 1.335(5) .
O1 C11 1.350(4) .
O1 Fe1 2.016(2) 2_656
O2 C21 1.323(4) .
O3 C31 1.312(4) .
O4 C41 1.315(4) .
O5 C51 1.428(4) .
O5 C52 1.435(4) .
O6 C53 1.430(4) .
O6 C54 1.432(4) .
O7 C55 1.428(4) .
O7 C56 1.432(5) .
O8 C57 1.392(6) .
O8 C58 1.417(6) .
O8 K2 2.704(4) 2_645
O9 C59 0.913(12) .
O9 O9' 1.101(10) .
O9 C59' 1.401(16) .
O9 C60 1.51(2) .
O9 C60' 1.649(19) .
O9 K2 3.033(8) 2_645
O9' C59' 1.074(13) .
O9' C60' 1.358(16) .
O9' C59 1.388(13) .
O9' C60 1.61(2) .
O9' K2 2.790(7) 2_645
O10 O10' 1.112(10) .
O10 C62 1.327(12) .
O10 C61 1.476(13) .
O10 C61' 1.664(15) .
O10 K2 3.328(8) 2_645
O10' C62 1.262(11) .
O10' C61' 1.370(16) .
O10' C61 1.796(14) .
O10' K2 2.848(7) 2_645
C11 C16 1.388(6) .
C11 C12 1.392(5) .
C12 C13 1.375(5) .
C13 C14 1.379(7) .
C14 C15 1.356(8) .
C15 C16 1.364(5) .
C21 C22 1.393(5) .
C21 C26 1.394(5) .
C22 C23 1.383(5) .
C23 C24 1.371(6) .
C24 C25 1.370(6) .
C25 C26 1.382(5) .
C31 C36 1.402(5) .
C31 C32 1.394(5) .
C32 C33 1.384(5) .
C33 C34 1.383(7) .
C34 C35 1.351(7) .
C35 C36 1.379(6) .
C41 C46 1.401(5) .
C41 C42 1.406(5) .
C42 C43 1.372(5) .
C43 C44 1.362(7) .
C44 C45 1.383(8) .
C45 C46 1.393(6) .
C51 C56 1.506(5) 2
C52 C53 1.511(5) .
C54 C55 1.507(5) .
C56 C51 1.506(5) 2
C57 C62 1.478(9) 2_645
C58 C59' 1.496(13) .
C58 C59 1.571(13) .
C59 C59' 0.876(13) .
C59 K2 3.463(10) 2_645
C59' K2 3.410(10) 2_645
C60 C60' 0.64(2) .
C60 C61' 0.89(2) .
C60 C61 1.38(2) .
C60' C61' 1.42(2) .
C61 C61' 0.879(16) .
C62 C57 1.478(9) 2_645
