#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:07:13 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178491 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/02/4060296.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_4060296
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om0489913
_journal_year                    2005
_chemical_formula_moiety         'C80 H93 B F24 Fe N2 O4'
_chemical_formula_sum            'C80 H93 B F24 Fe N2 O4'
_chemical_formula_weight         1669.22
_chemical_name_common            holeg03
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 96.3450(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.1049(9)
_cell_length_b                   24.4665(13)
_cell_length_c                   18.9489(10)
_cell_measurement_temperature    193(2)
_cell_volume                     8342.3(7)
_diffrn_ambient_temperature      193(2)
_exptl_crystal_density_diffrn    1.329
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4060296
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 0.779757(17) 0.389524(12) 1.247180(16) 0.03139(9) Uani 1 1 d . A .
N1 N 0.77113(9) 0.46916(7) 1.26785(9) 0.0302(4) Uani 1 1 d . . .
N2 N 0.72761(10) 0.36043(7) 1.32620(9) 0.0309(4) Uani 1 1 d . . .
O1 O 0.89123(10) 0.36770(7) 1.25869(11) 0.0506(4) Uani 1 1 d . . .
O2 O 1.01032(11) 0.35561(10) 1.30066(15) 0.0780(7) Uani 1 1 d . . .
C1S C 0.5260(5) 0.5041(3) 0.6204(5) 0.205(4) Uani 1 1 d . . .
H1S1 H 0.5021 0.4681 0.6178 0.307 Uiso 1 1 calc R . .
H1S2 H 0.5386 0.5145 0.5733 0.307 Uiso 1 1 calc R . .
H1S3 H 0.4918 0.5311 0.6368 0.307 Uiso 1 1 calc R . .
C2S C 0.5950(4) 0.5018(3) 0.6712(7) 0.207(5) Uani 1 1 d . . .
H2S1 H 0.6231 0.4681 0.6631 0.248 Uiso 1 1 calc R . .
H2S2 H 0.627 0.5336 0.6634 0.248 Uiso 1 1 calc R . .
O3S O 0.57631(18) 0.50250(15) 0.7405(4) 0.162(2) Uani 1 1 d . . .
C4S C 0.6378(3) 0.4976(3) 0.7948(7) 0.199(5) Uani 1 1 d . . .
H4S1 H 0.6741 0.527 0.7885 0.238 Uiso 1 1 calc R . .
H4S2 H 0.6628 0.4621 0.7893 0.238 Uiso 1 1 calc R . .
C5S C 0.6154(4) 0.5010(4) 0.8661(6) 0.219(5) Uani 1 1 d . . .
H5S1 H 0.5974 0.538 0.8744 0.329 Uiso 1 1 calc R . .
H5S2 H 0.658 0.4928 0.9009 0.329 Uiso 1 1 calc R . .
H5S3 H 0.5755 0.4746 0.871 0.329 Uiso 1 1 calc R . .
C11 C 0.76425(18) 0.54490(10) 1.36246(14) 0.0540(7) Uani 1 1 d . . .
C12 C 0.77722(12) 0.50574(8) 1.20858(11) 0.0322(5) Uani 1 1 d . . .
C13 C 0.69378(13) 0.30720(9) 1.31495(11) 0.0351(5) Uani 1 1 d . . .
C14 C 0.9873(2) 0.40847(18) 1.4251(2) 0.0926(12) Uani 1 1 d . . .
H14A H 1.0365 0.3975 1.4189 0.111 Uiso 1 1 calc R . .
H14B H 0.9774 0.4259 1.4679 0.111 Uiso 1 1 calc R . .
C16 C 0.85002(13) 0.30658(9) 0.84848(11) 0.0350(5) Uani 1 1 d . . .
C17 C 0.81963(11) 0.40224(9) 0.77552(11) 0.0316(5) Uani 1 1 d . . .
C18 C 0.71377(12) 0.33234(9) 0.78153(12) 0.0340(5) Uani 1 1 d . . .
C19 C 0.83191(12) 0.30291(9) 0.71126(11) 0.0331(5) Uani 1 1 d . . .
C21 C 0.76043(13) 0.48503(9) 1.33343(11) 0.0341(5) Uani 1 1 d . . .
C22 C 0.71331(14) 0.52048(10) 1.16384(13) 0.0450(6) Uani 1 1 d . . .
C23 C 0.73822(14) 0.25992(9) 1.32022(12) 0.0395(5) Uani 1 1 d . . .
C24 C 0.93310(18) 0.39953(12) 1.37469(17) 0.0608(8) Uani 1 1 d . . .
H24 H 0.8845 0.411 1.3825 0.073 Uiso 1 1 calc R . .
C26 C 0.91636(13) 0.32647(10) 0.88334(12) 0.0379(5) Uani 1 1 d . . .
H26 H 0.9362 0.3595 0.8671 0.045 Uiso 1 1 calc R . .
C27 C 0.83023(12) 0.43422(9) 0.83730(12) 0.0356(5) Uani 1 1 d . . .
H27 H 0.8319 0.4166 0.8821 0.043 Uiso 1 1 calc R . .
C28 C 0.66207(12) 0.33262(9) 0.72073(12) 0.0355(5) Uani 1 1 d . . .
H28 H 0.6798 0.3316 0.6754 0.043 Uiso 1 1 calc R . .
C29 C 0.89527(12) 0.31753(9) 0.67949(12) 0.0362(5) Uani 1 1 d . . .
H29 H 0.9205 0.3503 0.6941 0.043 Uiso 1 1 calc R . .
C31 C 0.74616(13) 0.44666(9) 1.38615(11) 0.0370(5) Uani 1 1 d . . .
H31 H 0.7516 0.4617 1.4327 0.044 Uiso 1 1 calc R . .
C32 C 0.72098(18) 0.55556(12) 1.10674(14) 0.0557(7) Uani 1 1 d . . .
H32 H 0.6778 0.5668 1.0773 0.067 Uiso 1 1 calc R . .
C33 C 0.70436(17) 0.20961(10) 1.30471(15) 0.0533(7) Uani 1 1 d . . .
H33 H 0.7337 0.1773 1.3083 0.064 Uiso 1 1 calc R . .
O35 O 0.76446(12) 0.35699(9) 1.14845(9) 0.0648(6) Uani 1 1 d . . .
C36 C 0.95483(14) 0.29973(10) 0.94122(12) 0.0433(6) Uani 1 1 d . B .
C37 C 0.83843(12) 0.49061(10) 0.83549(13) 0.0396(5) Uani 1 1 d . . .
C38 C 0.58595(13) 0.33431(10) 0.72444(12) 0.0391(5) Uani 1 1 d . D .
C39 C 0.92258(13) 0.28590(11) 0.62736(12) 0.0424(5) Uani 1 1 d . E .
C41 C 0.72563(13) 0.39105(9) 1.38476(11) 0.0332(5) Uani 1 1 d . . .
C42 C 0.78877(18) 0.57401(11) 1.09231(14) 0.0557(7) Uani 1 1 d . . .
H42 H 0.7926 0.5986 1.054 0.067 Uiso 1 1 calc R . .
C43 C 0.62981(19) 0.20576(11) 1.28436(17) 0.0624(8) Uani 1 1 d . . .
H43 H 0.6079 0.171 1.2738 0.075 Uiso 1 1 calc R . .
C44 C 0.94277(16) 0.37285(11) 1.30660(19) 0.0573(7) Uani 1 1 d . . .
C45 C 0.7080(2) 0.31598(16) 1.12749(19) 0.0811(10) Uani 1 1 d . A .
H45A H 0.6816 0.308 1.1694 0.097 Uiso 1 1 calc R . .
H45B H 0.6713 0.3326 1.0911 0.097 Uiso 1 1 calc R . .
C46 C 0.92931(16) 0.25041(11) 0.96485(13) 0.0499(6) Uani 1 1 d . . .
H46 H 0.9552 0.232 1.0043 0.06 Uiso 1 1 calc R . .
C47 C 0.83456(13) 0.51806(10) 0.77146(14) 0.0431(6) Uani 1 1 d . . .
H47 H 0.8396 0.5567 0.77 0.052 Uiso 1 1 calc R . .
C48 C 0.55762(13) 0.33630(11) 0.78926(13) 0.0440(6) Uani 1 1 d . . .
H48 H 0.5056 0.3377 0.7919 0.053 Uiso 1 1 calc R . .
C49 C 0.88869(15) 0.23715(11) 0.60542(13) 0.0466(6) Uani 1 1 d . . .
H49 H 0.9079 0.2151 0.5704 0.056 Uiso 1 1 calc R . .
C51 C 0.70702(17) 0.36939(10) 1.45855(13) 0.0489(6) Uani 1 1 d . . .
C52 C 0.85104(16) 0.55684(10) 1.13345(14) 0.0498(6) Uani 1 1 d . . .
H52 H 0.8983 0.5686 1.1221 0.06 Uiso 1 1 calc R . .
C53 C 0.58662(17) 0.25166(12) 1.27914(17) 0.0588(7) Uani 1 1 d . . .
H53 H 0.5348 0.2482 1.2651 0.071 Uiso 1 1 calc R . .
C54 C 1.0252(2) 0.33004(15) 1.2340(3) 0.0879(12) Uani 1 1 d . . .
H54A H 1.0163 0.3564 1.1943 0.105 Uiso 1 1 calc R . .
H54B H 0.9922 0.2981 1.2235 0.105 Uiso 1 1 calc R . .
C55 C 0.7305(3) 0.26553(19) 1.1003(3) 0.1296(19) Uani 1 1 d . . .
H55A H 0.7391 0.2701 1.0505 0.194 Uiso 1 1 calc R A .
H55B H 0.6915 0.2382 1.1037 0.194 Uiso 1 1 calc R . .
H55C H 0.7765 0.2533 1.1279 0.194 Uiso 1 1 calc R . .
C56 C 0.86513(16) 0.22867(11) 0.92947(14) 0.0504(6) Uani 1 1 d . C .
C57 C 0.82321(12) 0.48787(9) 0.70957(13) 0.0381(5) Uani 1 1 d . . .
C58 C 0.60716(14) 0.33624(12) 0.84994(13) 0.0471(6) Uani 1 1 d . . .
C59 C 0.82607(15) 0.22137(10) 0.63593(13) 0.0445(6) Uani 1 1 d . . .
C61 C 0.6942(3) 0.55674(13) 1.3997(2) 0.0983(15) Uani 1 1 d . . .
H61A H 0.6497 0.5478 1.3675 0.147 Uiso 1 1 calc R . .
H61B H 0.6932 0.5955 1.4125 0.147 Uiso 1 1 calc R . .
H61C H 0.6954 0.5344 1.4428 0.147 Uiso 1 1 calc R . .
C62 C 0.84745(13) 0.52250(9) 1.19174(12) 0.0371(5) Uani 1 1 d . . .
C63 C 0.61670(14) 0.30347(10) 1.29386(14) 0.0459(6) Uani 1 1 d . . .
C64 C 1.10483(19) 0.31239(15) 1.2430(3) 0.1090(17) Uani 1 1 d . . .
H64A H 1.137 0.3446 1.2499 0.164 Uiso 1 1 calc R . .
H64B H 1.1161 0.2926 1.2005 0.164 Uiso 1 1 calc R . .
H64C H 1.1136 0.2884 1.2845 0.164 Uiso 1 1 calc R . .
C66 C 0.82610(15) 0.25661(10) 0.87321(13) 0.0440(6) Uani 1 1 d . . .
H66 H 0.7815 0.2411 0.8508 0.053 Uiso 1 1 calc R . .
C67 C 0.81600(12) 0.43143(9) 0.71160(12) 0.0335(5) Uani 1 1 d . . .
H67 H 0.8083 0.4119 0.6681 0.04 Uiso 1 1 calc R . .
C68 C 0.68328(13) 0.33431(11) 0.84602(13) 0.0429(6) Uani 1 1 d . . .
H68 H 0.7159 0.3343 0.8889 0.051 Uiso 1 1 calc R . .
C69 C 0.79848(13) 0.25373(9) 0.68730(12) 0.0392(5) Uani 1 1 d . . .
H69 H 0.7551 0.242 0.707 0.047 Uiso 1 1 calc R . .
C71 C 0.7694(2) 0.59178(10) 1.30889(15) 0.0587(8) Uani 1 1 d . . .
H71A H 0.8153 0.588 1.2863 0.088 Uiso 1 1 calc R . .
H71B H 0.7696 0.6269 1.3338 0.088 Uiso 1 1 calc R . .
H71C H 0.7265 0.5902 1.2725 0.088 Uiso 1 1 calc R . .
C72 C 0.63591(17) 0.50061(15) 1.17479(19) 0.0725(10) Uani 1 1 d . . .
H72 H 0.6407 0.4717 1.2124 0.087 Uiso 1 1 calc R . .
C73 C 0.82113(15) 0.26082(10) 1.34490(15) 0.0505(6) Uani 1 1 d . . .
H73 H 0.8358 0.2995 1.356 0.061 Uiso 1 1 calc R . .
C76 C 1.02357(18) 0.32475(14) 0.97916(17) 0.0611(8) Uani 1 1 d . . .
C77 C 0.85148(16) 0.52106(13) 0.90422(16) 0.0581(7) Uani 1 1 d . . .
C78 C 0.53242(15) 0.33210(13) 0.65819(15) 0.0525(7) Uani 1 1 d . . .
C79 C 0.98880(17) 0.30385(15) 0.59301(16) 0.0619(8) Uani 1 1 d . . .
C81 C 0.8347(3) 0.54850(13) 1.41628(17) 0.0872(13) Uani 1 1 d . . .
H81A H 0.8309 0.5222 1.4547 0.131 Uiso 1 1 calc R . .
H81B H 0.8392 0.5855 1.4361 0.131 Uiso 1 1 calc R . .
H81C H 0.8785 0.5401 1.3922 0.131 Uiso 1 1 calc R . .
C82 C 0.5965(2) 0.47559(19) 1.1062(2) 0.0965(13) Uani 1 1 d . . .
H82A H 0.5875 0.5041 1.07 0.145 Uiso 1 1 calc R . .
H82B H 0.549 0.4597 1.116 0.145 Uiso 1 1 calc R . .
H82C H 0.6279 0.447 1.089 0.145 Uiso 1 1 calc R . .
C83 C 0.8402(2) 0.22677(14) 1.41278(19) 0.0790(10) Uani 1 1 d . . .
H83A H 0.8097 0.2391 1.4494 0.118 Uiso 1 1 calc R . .
H83B H 0.8929 0.2315 1.4299 0.118 Uiso 1 1 calc R . .
H83C H 0.8301 0.1881 1.4023 0.118 Uiso 1 1 calc R . .
C86 C 0.8375(2) 0.17466(15) 0.9525(2) 0.0751(10) Uani 1 1 d . . .
C87 C 0.82061(17) 0.51589(11) 0.63903(16) 0.0550(7) Uani 1 1 d . . .
C88 C 0.57857(18) 0.33731(19) 0.92135(17) 0.0774(11) Uani 1 1 d . . .
C89 C 0.7862(2) 0.16950(12) 0.61346(19) 0.0656(8) Uani 1 1 d . . .
C91 C 0.6723(2) 0.31210(11) 1.46127(15) 0.0629(8) Uani 1 1 d . . .
H91A H 0.7045 0.2853 1.4413 0.094 Uiso 1 1 calc R . .
H91B H 0.6233 0.312 1.4336 0.094 Uiso 1 1 calc R . .
H91C H 0.6671 0.3025 1.5107 0.094 Uiso 1 1 calc R . .
C92 C 0.5888(2) 0.5479(3) 1.2001(3) 0.146(2) Uani 1 1 d . . .
H92A H 0.6162 0.5658 1.2413 0.219 Uiso 1 1 calc R . .
H92B H 0.5418 0.5334 1.2135 0.219 Uiso 1 1 calc R . .
H92C H 0.5785 0.5746 1.1617 0.219 Uiso 1 1 calc R . .
C93 C 0.86690(18) 0.24036(13) 1.2871(2) 0.0700(9) Uani 1 1 d . . .
H93A H 0.9199 0.2432 1.3039 0.105 Uiso 1 1 calc R . .
H93B H 0.8558 0.2627 1.2443 0.105 Uiso 1 1 calc R . .
H93C H 0.8543 0.2021 1.2761 0.105 Uiso 1 1 calc R . .
C101 C 0.6518(2) 0.40839(13) 1.48962(18) 0.0780(11) Uani 1 1 d . . .
H10A H 0.6396 0.394 1.5352 0.117 Uiso 1 1 calc R . .
H10B H 0.6064 0.4113 1.4566 0.117 Uiso 1 1 calc R . .
H10C H 0.6745 0.4446 1.4968 0.117 Uiso 1 1 calc R . .
C102 C 0.91972(14) 0.50541(11) 1.23424(16) 0.0507(7) Uani 1 1 d . . .
H102 H 0.9073 0.4823 1.2748 0.061 Uiso 1 1 calc R . .
C103 C 0.56506(16) 0.35290(12) 1.2880(2) 0.0655(9) Uani 1 1 d . . .
H103 H 0.5933 0.385 1.3095 0.079 Uiso 1 1 calc R . .
C111 C 0.7816(2) 0.36773(13) 1.50666(15) 0.0691(9) Uani 1 1 d . . .
H11A H 0.8012 0.4049 1.5134 0.104 Uiso 1 1 calc R . .
H11B H 0.8172 0.3451 1.4843 0.104 Uiso 1 1 calc R . .
H11C H 0.7737 0.3521 1.5528 0.104 Uiso 1 1 calc R . .
C112 C 0.96619(17) 0.55458(13) 1.2648(2) 0.0731(10) Uani 1 1 d . . .
H11D H 0.9824 0.5762 1.2258 0.11 Uiso 1 1 calc R . .
H11E H 1.0098 0.5413 1.2953 0.11 Uiso 1 1 calc R . .
H11F H 0.9359 0.5774 1.2929 0.11 Uiso 1 1 calc R . .
C113 C 0.5398(3) 0.3660(2) 1.2115(3) 0.1176(17) Uani 1 1 d . . .
H11G H 0.5057 0.3375 1.1914 0.176 Uiso 1 1 calc R . .
H11H H 0.583 0.3677 1.1847 0.176 Uiso 1 1 calc R . .
H11I H 0.5142 0.4014 1.2086 0.176 Uiso 1 1 calc R . .
C122 C 0.96611(17) 0.47114(14) 1.1886(2) 0.0758(10) Uani 1 1 d . . .
H12A H 0.9362 0.4406 1.1678 0.114 Uiso 1 1 calc R . .
H12B H 1.0098 0.457 1.218 0.114 Uiso 1 1 calc R . .
H12C H 0.9821 0.4939 1.1505 0.114 Uiso 1 1 calc R . .
C123 C 0.4962(2) 0.3451(2) 1.3266(3) 0.1251(19) Uani 1 1 d . . .
H12D H 0.4715 0.3804 1.3309 0.188 Uiso 1 1 calc R . .
H12E H 0.5108 0.3301 1.3741 0.188 Uiso 1 1 calc R . .
H12F H 0.4619 0.3197 1.2997 0.188 Uiso 1 1 calc R . .
C15A C 0.8448(6) 0.3700(4) 1.0572(5) 0.113(4) Uani 0.617(12) 1 d P A 1
H15A H 0.8832 0.364 1.0971 0.17 Uiso 0.617(12) 1 calc PR A 1
H15B H 0.8627 0.3966 1.0244 0.17 Uiso 0.617(12) 1 calc PR A 1
H15C H 0.8335 0.3354 1.0322 0.17 Uiso 0.617(12) 1 calc PR A 1
C25A C 0.7754(5) 0.3917(3) 1.0848(3) 0.078(3) Uani 0.617(12) 1 d P A 1
H25A H 0.7818 0.4306 1.0985 0.093 Uiso 0.617(12) 1 calc PR A 1
H25B H 0.7322 0.3884 1.0481 0.093 Uiso 0.617(12) 1 calc PR A 1
C15B C 0.7970(9) 0.4057(5) 1.0442(7) 0.095(4) Uani 0.383(12) 1 d P A 2
H15D H 0.7429 0.4031 1.034 0.142 Uiso 0.383(12) 1 calc PR A 2
H15E H 0.82 0.4004 1.0003 0.142 Uiso 0.383(12) 1 calc PR A 2
H15F H 0.8103 0.4419 1.0639 0.142 Uiso 0.383(12) 1 calc PR A 2
C25B C 0.8270(6) 0.3584(5) 1.1020(5) 0.073(4) Uani 0.383(12) 1 d P A 2
H25C H 0.833 0.3227 1.0787 0.087 Uiso 0.383(12) 1 calc PR A 2
H25D H 0.8746 0.369 1.1293 0.087 Uiso 0.383(12) 1 calc PR A 2
B1 B 0.80446(14) 0.33613(10) 0.77851(13) 0.0326(5) Uani 1 1 d . . .
F16A F 1.0237(4) 0.3787(2) 0.9765(4) 0.084(3) Uani 0.582(11) 1 d P B 3
F26A F 1.0860(2) 0.3136(4) 0.9481(5) 0.109(3) Uani 0.582(11) 1 d P B 3
F36A F 1.0370(6) 0.3135(4) 1.0453(3) 0.117(4) Uani 0.582(11) 1 d P B 3
F16B F 1.0516(9) 0.3590(9) 0.9485(8) 0.183(10) Uani 0.418(11) 1 d P B 4
F26B F 1.0681(5) 0.2876(3) 1.0068(10) 0.123(5) Uani 0.418(11) 1 d P B 4
F36B F 1.0036(5) 0.3470(9) 1.0392(9) 0.169(8) Uani 0.418(11) 1 d P B 4
F46A F 0.8881(5) 0.1456(3) 0.9898(7) 0.122(5) Uani 0.592(13) 1 d P C 5
F56A F 0.8205(6) 0.1412(3) 0.8936(3) 0.107(3) Uani 0.592(13) 1 d P C 5
F66A F 0.7759(6) 0.1762(3) 0.9775(7) 0.117(5) Uani 0.592(13) 1 d P C 5
F46B F 0.8413(13) 0.1769(6) 1.0296(4) 0.142(7) Uani 0.408(13) 1 d P C 6
F56B F 0.8629(13) 0.1354(3) 0.9390(19) 0.195(12) Uani 0.408(13) 1 d P C 6
F66B F 0.7647(9) 0.1719(8) 0.9459(13) 0.161(9) Uani 0.408(13) 1 d P C 6
F17 F 0.82944(18) 0.56852(8) 0.64192(12) 0.1168(10) Uani 1 1 d . . .
F27 F 0.75906(13) 0.50598(10) 0.59703(11) 0.0996(8) Uani 1 1 d . . .
F37 F 0.87324(14) 0.49774(11) 0.60043(12) 0.1085(8) Uani 1 1 d . . .
F47 F 0.79325(14) 0.52504(16) 0.93637(15) 0.1581(15) Uani 1 1 d . . .
F57 F 0.90552(13) 0.49996(8) 0.94782(9) 0.0845(6) Uani 1 1 d . . .
F67 F 0.87340(16) 0.57261(8) 0.89547(12) 0.1072(8) Uani 1 1 d . . .
F18 F 0.61276(15) 0.37265(16) 0.96512(12) 0.1397(12) Uani 1 1 d . . .
F28 F 0.5900(3) 0.29223(16) 0.95549(17) 0.1833(18) Uani 1 1 d . . .
F38 F 0.50885(12) 0.34826(17) 0.91968(12) 0.1457(13) Uani 1 1 d . . .
F48A F 0.5599(4) 0.3017(5) 0.6065(4) 0.100(4) Uani 0.441(12) 1 d P D 7
F58A F 0.4702(4) 0.3135(7) 0.6642(3) 0.111(5) Uani 0.441(12) 1 d P D 7
F68A F 0.5264(8) 0.3799(3) 0.6254(5) 0.127(5) Uani 0.441(12) 1 d P D 7
F48B F 0.5089(5) 0.2813(2) 0.6450(4) 0.104(4) Uani 0.559(12) 1 d P D 8
F58B F 0.4677(3) 0.3582(4) 0.6664(3) 0.095(3) Uani 0.559(12) 1 d P D 8
F68B F 0.5540(3) 0.3505(5) 0.6033(3) 0.101(4) Uani 0.559(12) 1 d P D 8
F19 F 0.72055(15) 0.17826(10) 0.57831(17) 0.1260(10) Uani 1 1 d . . .
F29 F 0.77326(16) 0.13870(8) 0.66761(13) 0.1078(8) Uani 1 1 d . . .
F39 F 0.82181(16) 0.13916(9) 0.57099(15) 0.1199(10) Uani 1 1 d . . .
F49A F 1.0257(4) 0.3405(4) 0.6234(4) 0.108(4) Uani 0.588(10) 1 d P E 9
F59A F 0.9749(5) 0.3098(4) 0.5267(3) 0.106(3) Uani 0.588(10) 1 d P E 9
F69A F 1.0399(3) 0.2599(2) 0.5954(4) 0.0922(19) Uani 0.588(10) 1 d P E 9
F49B F 0.9819(6) 0.3653(3) 0.5798(5) 0.092(3) Uani 0.412(10) 1 d P E 10
F59B F 0.9911(8) 0.2920(5) 0.5286(6) 0.128(6) Uani 0.412(10) 1 d P E 10
F69B F 1.0502(4) 0.3067(8) 0.6289(5) 0.137(8) Uani 0.412(10) 1 d P E 10
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N2 1.9881(17) . ?
Fe1 N1 1.9968(17) . ?
Fe1 O35 2.0238(17) . ?
Fe1 O1 2.0758(18) . ?
N1 C21 1.336(3) . ?
N1 C12 1.450(3) . ?
N2 C41 1.343(3) . ?
N2 C13 1.445(3) . ?
O1 C44 1.234(4) . ?
O2 C44 1.310(3) . ?
O2 C54 1.461(5) . ?
C1S C2S 1.492(12) . ?
C2S O3S 1.392(11) . ?
O3S C4S 1.434(10) . ?
C4S C5S 1.457(13) . ?
C11 C71 1.541(4) . ?
C11 C81 1.545(5) . ?
C11 C61 1.545(5) . ?
C11 C21 1.564(3) . ?
C12 C22 1.404(3) . ?
C12 C62 1.406(3) . ?
C13 C23 1.406(3) . ?
C13 C63 1.412(3) . ?
C14 C24 1.310(5) . ?
C16 C26 1.393(3) . ?
C16 C66 1.395(3) . ?
C16 B1 1.649(3) . ?
C17 C67 1.401(3) . ?
C17 C27 1.403(3) . ?
C17 B1 1.643(3) . ?
C18 C68 1.396(3) . ?
C18 C28 1.402(3) . ?
C18 B1 1.652(3) . ?
C19 C29 1.400(3) . ?
C19 C69 1.400(3) . ?
C19 B1 1.634(3) . ?
C21 C31 1.415(3) . ?
C22 C32 1.400(4) . ?
C22 C72 1.519(4) . ?
C23 C33 1.392(3) . ?
C23 C73 1.522(4) . ?
C24 C44 1.474(5) . ?
C26 C36 1.396(3) . ?
C27 C37 1.388(3) . ?
C28 C38 1.388(3) . ?
C29 C39 1.388(3) . ?
C31 C41 1.410(3) . ?
C32 C42 1.364(4) . ?
C33 C43 1.365(4) . ?
O35 C45 1.456(4) . ?
O35 C25A 1.506(7) . ?
O35 C25B 1.509(10) . ?
C36 C46 1.384(4) . ?
C36 C76 1.498(4) . ?
C37 C47 1.382(4) . ?
C37 C77 1.497(3) . ?
C38 C48 1.383(3) . ?
C38 C78 1.500(3) . ?
C39 C49 1.384(4) . ?
C39 C79 1.492(4) . ?
C41 C51 1.566(3) . ?
C42 C52 1.364(4) . ?
C43 C53 1.366(4) . ?
C45 C55 1.415(6) . ?
C46 C56 1.382(4) . ?
C47 C57 1.382(3) . ?
C48 C58 1.378(3) . ?
C49 C59 1.383(4) . ?
C51 C91 1.539(4) . ?
C51 C111 1.543(4) . ?
C51 C101 1.545(4) . ?
C52 C62 1.395(3) . ?
C53 C63 1.396(4) . ?
C54 C64 1.497(5) . ?
C56 C66 1.391(3) . ?
C56 C86 1.495(4) . ?
C57 C67 1.388(3) . ?
C57 C87 1.498(4) . ?
C58 C68 1.389(3) . ?
C58 C88 1.501(4) . ?
C59 C69 1.390(3) . ?
C59 C89 1.498(4) . ?
C62 C102 1.517(4) . ?
C63 C103 1.525(4) . ?
C72 C82 1.538(5) . ?
C72 C92 1.546(6) . ?
C73 C93 1.529(4) . ?
C73 C83 1.539(4) . ?
C76 F16B 1.167(8) . ?
C76 F36A 1.280(5) . ?
C76 F26B 1.287(7) . ?
C76 F16A 1.320(6) . ?
C76 F36B 1.347(10) . ?
C76 F26A 1.359(6) . ?
C77 F47 1.278(4) . ?
C77 F57 1.314(3) . ?
C77 F67 1.338(4) . ?
C78 F58A 1.231(6) . ?
C78 F68B 1.236(5) . ?
C78 F68A 1.324(7) . ?
C78 F48B 1.328(5) . ?
C78 F58B 1.357(5) . ?
C78 F48A 1.367(6) . ?
C79 F49A 1.223(5) . ?
C79 F69B 1.240(8) . ?
C79 F59B 1.259(9) . ?
C79 F59A 1.263(6) . ?
C79 F69A 1.417(5) . ?
C79 F49B 1.528(8) . ?
C86 F56B 1.107(9) . ?
C86 F66A 1.259(9) . ?
C86 F46A 1.304(7) . ?
C86 F66B 1.312(17) . ?
C86 F56A 1.391(8) . ?
C86 F46B 1.456(10) . ?
C87 F17 1.298(3) . ?
C87 F27 1.318(3) . ?
C87 F37 1.339(4) . ?
C88 F28 1.284(5) . ?
C88 F38 1.287(4) . ?
C88 F18 1.306(4) . ?
C89 F19 1.314(4) . ?
C89 F29 1.315(4) . ?
C89 F39 1.315(4) . ?
C102 C122 1.523(4) . ?
C102 C112 1.544(4) . ?
C103 C113 1.506(6) . ?
C103 C123 1.526(5) . ?
C15A C25A 1.508(14) . ?
C15B C25B 1.64(2) . ?
