#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:07:13 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178491 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/02/4060294.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_4060294
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om0489913
_journal_year                    2005
_chemical_formula_sum            'C71 H75 B F24 Fe N2 O'
_chemical_formula_weight         1494.99
_chemical_name_common            holph13
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 105.5290(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   23.6273(12)
_cell_length_b                   26.2410(13)
_cell_length_c                   24.4746(12)
_cell_measurement_temperature    193(2)
_cell_volume                     14620.4(13)
_diffrn_ambient_temperature      193(2)
_exptl_crystal_density_diffrn    1.358
_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/c'
_cod_database_code               4060294
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 1.21937(3) 0.08382(3) 0.46470(3) 0.0339(2) Uani 1 1 d D . .
N11 N 1.25720(18) 0.11823(16) 0.53521(17) 0.0341(10) Uani 1 1 d D . .
N21 N 1.23046(17) 0.01611(15) 0.49826(16) 0.0302(10) Uani 1 1 d D . .
O1 O 1.18334(16) 0.10908(13) 0.38704(14) 0.0396(9) Uani 1 1 d . . .
C1 C 1.1042(3) 0.1714(3) 0.3482(3) 0.0656(19) Uani 1 1 d . . .
H1A H 1.0961 0.208 0.3444 0.098 Uiso 1 1 calc R . .
H1B H 1.0817 0.1561 0.3722 0.098 Uiso 1 1 calc R . .
H1C H 1.0929 0.1555 0.3106 0.098 Uiso 1 1 calc R . .
C2 C 1.1680(3) 0.1631(2) 0.3743(2) 0.0470(15) Uani 1 1 d . . .
H2A H 1.1903 0.1761 0.3483 0.056 Uiso 1 1 calc R . .
H2B H 1.1802 0.183 0.4099 0.056 Uiso 1 1 calc R . .
C3 C 1.1708(3) 0.0758(2) 0.3366(2) 0.0517(16) Uani 1 1 d . . .
H3A H 1.1292 0.0801 0.3151 0.062 Uiso 1 1 calc R . .
H3B H 1.1765 0.0398 0.3491 0.062 Uiso 1 1 calc R . .
C4 C 1.2092(4) 0.0871(3) 0.2985(3) 0.078(2) Uani 1 1 d . . .
H4A H 1.2009 0.0626 0.2671 0.117 Uiso 1 1 calc R . .
H4B H 1.2505 0.0843 0.32 0.117 Uiso 1 1 calc R . .
H4C H 1.2013 0.1217 0.2834 0.117 Uiso 1 1 calc R . .
C11 C 1.3125(3) 0.1255(2) 0.6412(2) 0.0482(16) Uani 1 1 d . . .
C21 C 1.2809(2) 0.0965(2) 0.5858(2) 0.0381(13) Uani 1 1 d . . .
C31 C 1.2800(2) 0.0433(2) 0.5910(2) 0.0381(13) Uani 1 1 d . . .
H31A H 1.2983 0.0313 0.6282 0.046 Uiso 1 1 calc R . .
C41 C 1.2574(2) 0.0045(2) 0.5519(2) 0.0331(13) Uani 1 1 d . . .
C51 C 1.2624(3) -0.0500(2) 0.5773(2) 0.0408(14) Uani 1 1 d . . .
C61 C 1.3778(3) 0.1123(3) 0.6527(3) 0.067(2) Uani 1 1 d . . .
H61A H 1.3999 0.1292 0.6877 0.1 Uiso 1 1 calc R . .
H61B H 1.3924 0.1241 0.621 0.1 Uiso 1 1 calc R . .
H61C H 1.383 0.0754 0.6569 0.1 Uiso 1 1 calc R . .
C71 C 1.2882(3) 0.1072(3) 0.6904(3) 0.071(2) Uani 1 1 d . . .
H71A H 1.3073 0.1262 0.7249 0.107 Uiso 1 1 calc R . .
H71B H 1.2961 0.0707 0.6968 0.107 Uiso 1 1 calc R . .
H71C H 1.2457 0.1132 0.6807 0.107 Uiso 1 1 calc R . .
C81 C 1.3074(3) 0.1840(2) 0.6399(3) 0.067(2) Uani 1 1 d . . .
H81A H 1.3296 0.198 0.6765 0.1 Uiso 1 1 calc R . .
H81B H 1.266 0.1938 0.6326 0.1 Uiso 1 1 calc R . .
H81C H 1.3234 0.1976 0.6098 0.1 Uiso 1 1 calc R . .
C91 C 1.3260(3) -0.0610(3) 0.6118(3) 0.067(2) Uani 1 1 d . . .
H91A H 1.3525 -0.057 0.5874 0.101 Uiso 1 1 calc R . .
H91B H 1.3286 -0.0959 0.6265 0.101 Uiso 1 1 calc R . .
H91C H 1.3373 -0.037 0.6436 0.101 Uiso 1 1 calc R . .
C101 C 1.2217(4) -0.0519(3) 0.6166(3) 0.070(2) Uani 1 1 d . . .
H10A H 1.2338 -0.026 0.6462 0.106 Uiso 1 1 calc R . .
H10B H 1.224 -0.0857 0.6341 0.106 Uiso 1 1 calc R . .
H10C H 1.1812 -0.0453 0.5945 0.106 Uiso 1 1 calc R . .
C111 C 1.2458(3) -0.0946(2) 0.5348(2) 0.0502(16) Uani 1 1 d . . .
H11A H 1.2725 -0.0952 0.5103 0.075 Uiso 1 1 calc R . .
H11B H 1.2053 -0.0901 0.5115 0.075 Uiso 1 1 calc R . .
H11C H 1.249 -0.1268 0.5557 0.075 Uiso 1 1 calc R . .
C12 C 1.2487(2) 0.17182(19) 0.5218(2) 0.0362(13) Uani 1 1 d . . .
C22 C 1.1981(2) 0.1958(2) 0.5287(2) 0.0376(13) Uani 1 1 d . . .
C32 C 1.1868(3) 0.2451(2) 0.5092(3) 0.0494(16) Uani 1 1 d . . .
H32A H 1.1531 0.2623 0.514 0.059 Uiso 1 1 calc R . .
C42 C 1.2239(3) 0.2698(2) 0.4828(3) 0.0594(18) Uani 1 1 d . . .
H42A H 1.2149 0.3035 0.4688 0.071 Uiso 1 1 calc R . .
C52 C 1.2737(3) 0.2463(2) 0.4766(3) 0.0536(16) Uani 1 1 d . . .
H52A H 1.2993 0.2641 0.4593 0.064 Uiso 1 1 calc R . .
C62 C 1.2872(3) 0.1965(2) 0.4955(2) 0.0440(15) Uani 1 1 d . . .
C72 C 1.1555(3) 0.1679(2) 0.5553(2) 0.0445(15) Uani 1 1 d . . .
H72A H 1.1781 0.1405 0.5803 0.053 Uiso 1 1 calc R . .
C82 C 1.1073(3) 0.1419(3) 0.5091(3) 0.0624(19) Uani 1 1 d . . .
H82A H 1.1253 0.1193 0.4867 0.094 Uiso 1 1 calc R . .
H82B H 1.0838 0.1679 0.4842 0.094 Uiso 1 1 calc R . .
H82C H 1.0819 0.122 0.5268 0.094 Uiso 1 1 calc R . .
C92 C 1.1284(3) 0.2021(3) 0.5920(3) 0.071(2) Uani 1 1 d . . .
H92A H 1.1027 0.1818 0.6089 0.107 Uiso 1 1 calc R . .
H92B H 1.1054 0.2291 0.5685 0.107 Uiso 1 1 calc R . .
H92C H 1.1597 0.2174 0.6222 0.107 Uiso 1 1 calc R . .
C102 C 1.3423(3) 0.1715(2) 0.4880(3) 0.0569(17) Uani 1 1 d . . .
H10D H 1.3441 0.1362 0.5036 0.068 Uiso 1 1 calc R . .
C112 C 1.3981(3) 0.1999(3) 0.5212(4) 0.091(3) Uani 1 1 d . . .
H11D H 1.4325 0.178 0.5247 0.137 Uiso 1 1 calc R . .
H11E H 1.3946 0.2087 0.5591 0.137 Uiso 1 1 calc R . .
H11F H 1.4028 0.2312 0.5009 0.137 Uiso 1 1 calc R . .
C122 C 1.3421(3) 0.1675(3) 0.4254(3) 0.076(2) Uani 1 1 d . . .
H12A H 1.3066 0.1494 0.4044 0.113 Uiso 1 1 calc R . .
H12B H 1.3769 0.1487 0.4223 0.113 Uiso 1 1 calc R . .
H12C H 1.3425 0.2017 0.4096 0.113 Uiso 1 1 calc R . .
C13 C 1.2104(2) -0.01697(18) 0.4501(2) 0.0308(12) Uani 1 1 d . . .
C23 C 1.1497(2) -0.0265(2) 0.4288(2) 0.0386(14) Uani 1 1 d . . .
C33 C 1.1315(3) -0.0539(2) 0.3778(2) 0.0471(15) Uani 1 1 d . . .
H33A H 1.0911 -0.0621 0.3631 0.056 Uiso 1 1 calc R . .
C43 C 1.1707(3) -0.0688(2) 0.3489(2) 0.0512(16) Uani 1 1 d . . .
H43A H 1.1571 -0.0864 0.3139 0.061 Uiso 1 1 calc R . .
C53 C 1.2302(3) -0.0588(2) 0.3698(2) 0.0476(16) Uani 1 1 d . . .
H53A H 1.2567 -0.0698 0.3492 0.057 Uiso 1 1 calc R . .
C63 C 1.2513(2) -0.0327(2) 0.4206(2) 0.0376(13) Uani 1 1 d . . .
C73 C 1.1046(2) -0.0089(2) 0.4586(3) 0.0460(15) Uani 1 1 d . . .
H73A H 1.1259 0.0094 0.494 0.055 Uiso 1 1 calc R . .
C83 C 1.0613(3) 0.0282(2) 0.4217(3) 0.0588(17) Uani 1 1 d . . .
H83A H 1.0827 0.0572 0.4117 0.088 Uiso 1 1 calc R . .
H83B H 1.034 0.0405 0.4427 0.088 Uiso 1 1 calc R . .
H83C H 1.0393 0.0109 0.3871 0.088 Uiso 1 1 calc R . .
C93 C 1.0711(3) -0.0545(3) 0.4759(3) 0.074(2) Uani 1 1 d . . .
H93A H 1.0993 -0.0779 0.5001 0.11 Uiso 1 1 calc R . .
H93B H 1.049 -0.0726 0.4418 0.11 Uiso 1 1 calc R . .
H93C H 1.0438 -0.0419 0.4967 0.11 Uiso 1 1 calc R . .
C103 C 1.3168(3) -0.0222(2) 0.4445(3) 0.0464(15) Uani 1 1 d . . .
H10E H 1.3249 -0.0216 0.4868 0.056 Uiso 1 1 calc R . .
C113 C 1.3565(3) -0.0631(3) 0.4300(3) 0.0638(19) Uani 1 1 d . . .
H11G H 1.3462 -0.0964 0.4427 0.096 Uiso 1 1 calc R . .
H11H H 1.3976 -0.0553 0.4492 0.096 Uiso 1 1 calc R . .
H11I H 1.3512 -0.0637 0.3889 0.096 Uiso 1 1 calc R . .
C123 C 1.3323(3) 0.0299(3) 0.4264(4) 0.076(2) Uani 1 1 d . . .
H12D H 1.308 0.0557 0.4381 0.114 Uiso 1 1 calc R . .
H12E H 1.3251 0.0307 0.3851 0.114 Uiso 1 1 calc R . .
H12F H 1.3739 0.037 0.4443 0.114 Uiso 1 1 calc R . .
Fe2 Fe 0.71413(4) 0.07201(3) -0.00454(4) 0.0471(2) Uani 1 1 d . . .
O2 O 0.64572(19) 0.09081(17) 0.02333(17) 0.0611(12) Uani 1 1 d . . .
N14 N 0.7298(2) 0.08371(19) -0.07715(19) 0.0446(12) Uani 1 1 d . . .
N24 N 0.7871(2) 0.03594(17) 0.02838(18) 0.0416(12) Uani 1 1 d . . .
C5 C 0.5443(3) 0.0565(4) -0.0152(4) 0.094(3) Uani 1 1 d . . .
H5A H 0.5073 0.0627 -0.044 0.141 Uiso 1 1 calc R . .
H5B H 0.5368 0.0545 0.0223 0.141 Uiso 1 1 calc R . .
H5C H 0.5614 0.0243 -0.0234 0.141 Uiso 1 1 calc R . .
C6 C 0.5859(3) 0.0988(3) -0.0158(3) 0.072(2) Uani 1 1 d . . .
H6A H 0.5693 0.1308 -0.005 0.086 Uiso 1 1 calc R . .
H6B H 0.5895 0.1031 -0.0549 0.086 Uiso 1 1 calc R . .
C7 C 0.6488(4) 0.0934(3) 0.0845(3) 0.079(2) Uani 1 1 d . . .
H7A H 0.6217 0.0677 0.093 0.094 Uiso 1 1 calc R . .
H7B H 0.6891 0.0844 0.1066 0.094 Uiso 1 1 calc R . .
C8 C 0.6339(4) 0.1433(4) 0.1031(4) 0.107(3) Uani 1 1 d . . .
H8A H 0.6452 0.1446 0.1446 0.161 Uiso 1 1 calc R . .
H8B H 0.5915 0.1489 0.0889 0.161 Uiso 1 1 calc R . .
H8C H 0.6549 0.1699 0.0883 0.161 Uiso 1 1 calc R . .
C14 C 0.7919(3) 0.0837(4) -0.1497(3) 0.084(3) Uani 1 1 d . . .
C24 C 0.7779(3) 0.0705(3) -0.0922(3) 0.0610(19) Uani 1 1 d . . .
C34 C 0.8226(3) 0.0435(3) -0.0532(3) 0.068(2) Uani 1 1 d . . .
H34A H 0.8551 0.0352 -0.0674 0.082 Uiso 1 1 calc R . .
C44 C 0.8285(3) 0.0266(3) 0.0019(3) 0.0551(17) Uani 1 1 d . . .
C54 C 0.8861(3) -0.0045(3) 0.0271(3) 0.075(2) Uani 1 1 d . . .
C64 C 0.7439(4) 0.1119(4) -0.1935(3) 0.105(3) Uani 1 1 d . . .
H64A H 0.7361 0.1447 -0.1778 0.158 Uiso 1 1 calc R . .
H64B H 0.708 0.0913 -0.203 0.158 Uiso 1 1 calc R . .
H64C H 0.7569 0.1177 -0.2278 0.158 Uiso 1 1 calc R . .
C74 C 0.8023(4) 0.0328(4) -0.1782(3) 0.123(4) Uani 1 1 d . . .
H74A H 0.8349 0.0142 -0.1528 0.184 Uiso 1 1 calc R . .
H74B H 0.8119 0.0401 -0.214 0.184 Uiso 1 1 calc R . .
H74C H 0.7667 0.0119 -0.1859 0.184 Uiso 1 1 calc R . .
C84 C 0.8472(4) 0.1159(5) -0.1363(5) 0.156(6) Uani 1 1 d . . .
H84A H 0.841 0.1468 -0.1161 0.235 Uiso 1 1 calc R . .
H84B H 0.8564 0.1254 -0.1718 0.235 Uiso 1 1 calc R . .
H84C H 0.88 0.0964 -0.1125 0.235 Uiso 1 1 calc R . .
C94 C 0.8866(5) -0.0484(4) -0.0136(4) 0.127(4) Uani 1 1 d . . .
H94A H 0.9219 -0.0692 0.0012 0.191 Uiso 1 1 calc R . .
H94B H 0.8866 -0.0348 -0.0508 0.191 Uiso 1 1 calc R . .
H94C H 0.8516 -0.0696 -0.0172 0.191 Uiso 1 1 calc R . .
C104 C 0.9403(3) 0.0296(4) 0.0312(4) 0.101(3) Uani 1 1 d . . .
H10F H 0.9761 0.0102 0.0481 0.152 Uiso 1 1 calc R . .
H10G H 0.9384 0.0593 0.0549 0.152 Uiso 1 1 calc R . .
H10H H 0.9407 0.041 -0.0068 0.152 Uiso 1 1 calc R . .
C114 C 0.8912(3) -0.0287(3) 0.0863(3) 0.084(3) Uani 1 1 d . . .
H11J H 0.9264 -0.05 0.0971 0.126 Uiso 1 1 calc R . .
H11K H 0.8564 -0.0496 0.0846 0.126 Uiso 1 1 calc R . .
H11L H 0.8939 -0.0016 0.1144 0.126 Uiso 1 1 calc R . .
C15 C 0.6760(3) 0.1048(2) -0.1131(2) 0.0457(15) Uani 1 1 d . . .
C25 C 0.6630(3) 0.1565(3) -0.1100(3) 0.0565(17) Uani 1 1 d . . .
C35 C 0.6068(3) 0.1736(3) -0.1407(3) 0.0638(19) Uani 1 1 d . . .
H35A H 0.5966 0.2084 -0.1391 0.077 Uiso 1 1 calc R . .
C45 C 0.5667(3) 0.1399(3) -0.1729(3) 0.072(2) Uani 1 1 d . . .
H45A H 0.5289 0.1517 -0.1931 0.086 Uiso 1 1 calc R . .
C55 C 0.5809(3) 0.0897(3) -0.1760(3) 0.068(2) Uani 1 1 d . . .
H55A H 0.5528 0.0672 -0.1989 0.081 Uiso 1 1 calc R . .
C65 C 0.6351(3) 0.0707(2) -0.1469(3) 0.0523(16) Uani 1 1 d . . .
C75 C 0.7056(4) 0.1928(3) -0.0734(3) 0.083(2) Uani 1 1 d . . .
H75A H 0.7431 0.1741 -0.0566 0.1 Uiso 1 1 calc R . .
C85 C 0.6827(5) 0.2137(4) -0.0245(4) 0.117(3) Uani 1 1 d . . .
H85A H 0.6647 0.186 -0.0082 0.175 Uiso 1 1 calc R . .
H85B H 0.6533 0.2403 -0.0391 0.175 Uiso 1 1 calc R . .
H85C H 0.7154 0.2283 0.0047 0.175 Uiso 1 1 calc R . .
C95 C 0.7190(6) 0.2381(4) -0.1076(5) 0.160(6) Uani 1 1 d . . .
H95A H 0.7361 0.2256 -0.1374 0.24 Uiso 1 1 calc R . .
H95B H 0.7468 0.2611 -0.0824 0.24 Uiso 1 1 calc R . .
H95C H 0.6825 0.2566 -0.1249 0.24 Uiso 1 1 calc R . .
C105 C 0.6495(4) 0.0137(3) -0.1496(3) 0.071(2) Uani 1 1 d . . .
H10I H 0.6933 0.0103 -0.1376 0.085 Uiso 1 1 calc R . .
C115 C 0.6256(6) -0.0164(4) -0.1072(6) 0.157(5) Uani 1 1 d . . .
H11M H 0.6369 -0.0523 -0.1078 0.236 Uiso 1 1 calc R . .
H11N H 0.5826 -0.0137 -0.1176 0.236 Uiso 1 1 calc R . .
H11O H 0.6418 -0.0025 -0.069 0.236 Uiso 1 1 calc R . .
C125 C 0.6281(5) -0.0082(4) -0.2097(4) 0.136(5) Uani 1 1 d . . .
H12G H 0.6382 -0.0444 -0.2092 0.205 Uiso 1 1 calc R . .
H12H H 0.6469 0.0101 -0.235 0.205 Uiso 1 1 calc R . .
H12I H 0.5853 -0.0042 -0.2234 0.205 Uiso 1 1 calc R . .
C16 C 0.7911(3) 0.0317(2) 0.0879(2) 0.0447(15) Uani 1 1 d . . .
C26 C 0.8183(3) 0.0713(2) 0.1239(3) 0.0540(17) Uani 1 1 d . . .
C36 C 0.8152(3) 0.0700(3) 0.1800(3) 0.075(2) Uani 1 1 d . . .
H36A H 0.8337 0.0961 0.2055 0.09 Uiso 1 1 calc R . .
C46 C 0.7860(4) 0.0316(3) 0.1993(3) 0.088(3) Uani 1 1 d . . .
H46A H 0.7842 0.0316 0.2376 0.106 Uiso 1 1 calc R . .
C56 C 0.7597(4) -0.0065(3) 0.1638(3) 0.077(2) Uani 1 1 d . . .
H56A H 0.7398 -0.0327 0.1779 0.092 Uiso 1 1 calc R . .
C66 C 0.7610(3) -0.0081(3) 0.1076(3) 0.0593(18) Uani 1 1 d . . .
C76 C 0.8476(3) 0.1146(3) 0.1021(3) 0.0661(19) Uani 1 1 d . . .
H76A H 0.8627 0.1009 0.0705 0.079 Uiso 1 1 calc R . .
C86 C 0.8034(4) 0.1576(3) 0.0767(5) 0.121(4) Uani 1 1 d . . .
H86A H 0.7702 0.1432 0.0478 0.181 Uiso 1 1 calc R . .
H86B H 0.8229 0.1835 0.0593 0.181 Uiso 1 1 calc R . .
H86C H 0.7891 0.1732 0.1068 0.181 Uiso 1 1 calc R . .
C96 C 0.8998(5) 0.1372(5) 0.1457(5) 0.164(6) Uani 1 1 d . . .
H96A H 0.9289 0.1105 0.1602 0.247 Uiso 1 1 calc R . .
H96B H 0.8866 0.1516 0.1771 0.247 Uiso 1 1 calc R . .
H96C H 0.9176 0.1641 0.128 0.247 Uiso 1 1 calc R . .
C106 C 0.7301(4) -0.0506(3) 0.0704(3) 0.079(2) Uani 1 1 d . . .
H10J H 0.7405 -0.0483 0.0335 0.095 Uiso 1 1 calc R . .
C116 C 0.7478(5) -0.1035(3) 0.0950(5) 0.132(4) Uani 1 1 d . . .
H11P H 0.7905 -0.1073 0.1034 0.198 Uiso 1 1 calc R . .
H11Q H 0.7287 -0.1294 0.0674 0.198 Uiso 1 1 calc R . .
H11R H 0.7355 -0.1077 0.1299 0.198 Uiso 1 1 calc R . .
C126 C 0.6636(4) -0.0459(4) 0.0581(5) 0.132(4) Uani 1 1 d . . .
H12J H 0.6513 -0.012 0.0424 0.197 Uiso 1 1 calc R . .
H12K H 0.6519 -0.0505 0.0934 0.197 Uiso 1 1 calc R . .
H12L H 0.6447 -0.072 0.0307 0.197 Uiso 1 1 calc R . .
B1 B 0.5105(3) 0.1706(2) 0.2614(2) 0.0333(14) Uani 1 1 d . . .
C17 C 0.4995(2) 0.19883(19) 0.3171(2) 0.0318(12) Uani 1 1 d . . .
C27 C 0.4613(2) 0.2403(2) 0.3134(2) 0.0373(13) Uani 1 1 d . . .
H27A H 0.4382 0.2506 0.277 0.045 Uiso 1 1 calc R . .
C37 C 0.4560(2) 0.2670(2) 0.3609(2) 0.0368(13) Uani 1 1 d . . .
C47 C 0.4881(2) 0.2520(2) 0.4147(2) 0.0404(14) Uani 1 1 d . . .
H47A H 0.4836 0.2692 0.4475 0.049 Uiso 1 1 calc R . .
C57 C 0.5265(2) 0.2119(2) 0.4197(2) 0.0403(14) Uani 1 1 d . . .
C67 C 0.5329(2) 0.1864(2) 0.3714(2) 0.0353(13) Uani 1 1 d . . .
H67A H 0.561 0.1598 0.376 0.042 Uiso 1 1 calc R . .
C77 C 0.4151(3) 0.3109(2) 0.3560(2) 0.0484(15) Uani 1 1 d . . .
C87 C 0.5604(3) 0.1924(3) 0.4772(3) 0.0581(17) Uani 1 1 d . . .
C97 C 0.5236(2) 0.10903(19) 0.2721(2) 0.0317(12) Uani 1 1 d . . .
C107 C 0.5038(2) 0.0807(2) 0.3120(2) 0.0403(14) Uani 1 1 d . . .
H10K H 0.4851 0.0981 0.3364 0.048 Uiso 1 1 calc R . .
C117 C 0.5105(2) 0.0285(2) 0.3169(2) 0.0411(14) Uani 1 1 d . . .
C127 C 0.5354(2) 0.0013(2) 0.2805(2) 0.0418(14) Uani 1 1 d . . .
H12M H 0.5393 -0.0347 0.2834 0.05 Uiso 1 1 calc R . .
C137 C 0.5541(2) 0.0278(2) 0.2403(2) 0.0395(14) Uani 1 1 d . . .
C147 C 0.5486(2) 0.0803(2) 0.2368(2) 0.0368(13) Uani 1 1 d . . .
H14A H 0.5626 0.0976 0.2089 0.044 Uiso 1 1 calc R . .
C157 C 0.4906(4) 0.0009(3) 0.3607(3) 0.071(2) Uani 1 1 d . . .
C167 C 0.5812(3) 0.0006(2) 0.2009(3) 0.0583(18) Uani 1 1 d . . .
C177 C 0.5661(2) 0.20091(19) 0.2478(2) 0.0301(12) Uani 1 1 d . . .
C187 C 0.6242(2) 0.1844(2) 0.2640(2) 0.0360(13) Uani 1 1 d . . .
H18A H 0.6331 0.1526 0.283 0.043 Uiso 1 1 calc R . .
C197 C 0.6699(2) 0.2132(2) 0.2532(2) 0.0421(14) Uani 1 1 d . . .
C207 C 0.6589(3) 0.2597(2) 0.2265(2) 0.0444(15) Uani 1 1 d . . .
H20A H 0.69 0.2792 0.2192 0.053 Uiso 1 1 calc R . .
C217 C 0.6012(2) 0.2776(2) 0.2104(2) 0.0380(13) Uani 1 1 d . A .
C227 C 0.5568(2) 0.2483(2) 0.2213(2) 0.0360(13) Uani 1 1 d . . .
H22A H 0.5178 0.2612 0.21 0.043 Uiso 1 1 calc R . .
C237 C 0.7313(3) 0.1921(3) 0.2687(3) 0.0645(19) Uani 1 1 d . . .
C247 C 0.5885(3) 0.3274(3) 0.1815(3) 0.0623(19) Uani 1 1 d . . .
F167 F 0.6339(4) 0.3606(4) 0.1955(4) 0.077(3) Uiso 0.5 1 d P A 1
F177 F 0.5388(3) 0.3510(3) 0.1900(3) 0.0535(18) Uiso 0.5 1 d P A 1
F187 F 0.5724(5) 0.3241(4) 0.1263(4) 0.089(3) Uiso 0.5 1 d P A 1
F16A F 0.6175(4) 0.3668(3) 0.2097(3) 0.067(3) Uiso 0.5 1 d P A 2
F17A F 0.5360(4) 0.3364(4) 0.1580(4) 0.089(3) Uiso 0.5 1 d P A 2
F18A F 0.6094(4) 0.3259(3) 0.1313(3) 0.064(2) Uiso 0.5 1 d P A 2
C257 C 0.4541(2) 0.17139(19) 0.2048(2) 0.0306(12) Uani 1 1 d . . .
C267 C 0.4631(2) 0.16973(19) 0.1509(2) 0.0333(12) Uani 1 1 d . . .
H26A H 0.5022 0.1724 0.1477 0.04 Uiso 1 1 calc R . .
C277 C 0.4176(2) 0.1643(2) 0.1015(2) 0.0370(13) Uani 1 1 d . . .
C287 C 0.3607(3) 0.1607(2) 0.1049(2) 0.0426(14) Uani 1 1 d . . .
H28A H 0.3292 0.1575 0.0715 0.051 Uiso 1 1 calc R . .
C297 C 0.3501(2) 0.1618(2) 0.1577(2) 0.0385(13) Uani 1 1 d . B .
C307 C 0.3958(2) 0.1668(2) 0.2066(2) 0.0375(13) Uani 1 1 d . . .
H30A H 0.3872 0.1672 0.2423 0.045 Uiso 1 1 calc R . .
C317 C 0.4325(3) 0.1572(2) 0.0464(2) 0.0481(15) Uani 1 1 d . . .
C327 C 0.2882(3) 0.1569(3) 0.1619(3) 0.0602(18) Uani 1 1 d . . .
F227 F 0.2840(4) 0.1549(3) 0.2171(3) 0.0678(16) Uiso 0.5 1 d PU B 1
F237 F 0.2614(4) 0.2033(3) 0.1592(3) 0.0706(16) Uiso 0.5 1 d PU B 1
F247 F 0.2534(4) 0.1329(4) 0.1150(4) 0.090(2) Uiso 0.5 1 d P B 1
F22A F 0.2805(4) 0.1309(3) 0.2014(3) 0.0678(16) Uiso 0.5 1 d PU B 2
F23A F 0.2507(4) 0.1872(3) 0.1307(3) 0.0706(16) Uiso 0.5 1 d PU B 2
F24A F 0.2653(4) 0.1100(4) 0.1436(4) 0.090(2) Uiso 0.5 1 d P B 2
F17 F 0.3987(2) 0.33021(17) 0.30502(16) 0.105 Uani 1 1 d . . .
F27 F 0.36720(19) 0.29962(16) 0.3716(2) 0.095 Uani 1 1 d . . .
F37 F 0.4383(2) 0.34947(15) 0.3898(2) 0.092 Uani 1 1 d . . .
F47 F 0.5660(2) 0.22769(19) 0.51737(16) 0.108 Uani 1 1 d . . .
F57 F 0.5329(2) 0.15324(19) 0.49402(18) 0.099 Uani 1 1 d . . .
F67 F 0.61334(17) 0.17529(17) 0.47840(15) 0.079 Uani 1 1 d . . .
F77 F 0.6363(2) 0.0116(2) 0.2076(3) 0.145 Uani 1 1 d . . .
F87 F 0.5568(3) 0.0121(2) 0.14661(18) 0.114 Uani 1 1 d . . .
F97 F 0.5794(3) -0.04876(15) 0.2032(2) 0.11 Uani 1 1 d . . .
F107 F 0.5291(4) 0.0020(4) 0.4090(3) 0.244 Uani 1 1 d . . .
F117 F 0.4824(4) -0.04537(19) 0.3546(3) 0.179 Uani 1 1 d . . .
F127 F 0.4498(4) 0.0184(3) 0.3747(4) 0.251 Uani 1 1 d . . .
F137 F 0.7397(2) 0.1592(2) 0.2322(3) 0.138 Uani 1 1 d . . .
F147 F 0.74487(17) 0.17039(17) 0.3193(2) 0.088 Uani 1 1 d . . .
F157 F 0.77191(17) 0.22819(18) 0.2729(2) 0.1 Uani 1 1 d . . .
F197 F 0.4521(2) 0.10994(15) 0.04141(15) 0.08 Uani 1 1 d . . .
F207 F 0.47588(17) 0.18825(16) 0.04129(14) 0.073 Uani 1 1 d . . .
F217 F 0.38766(16) 0.16528(15) 0.00155(13) 0.066 Uani 1 1 d . . .
B2 B 1.0048(3) -0.1904(3) 0.2756(3) 0.0387(16) Uani 1 1 d . . .
C18 C 0.9906(2) -0.1291(2) 0.2733(2) 0.0352(13) Uani 1 1 d . . .
C28 C 1.0175(2) -0.0936(2) 0.2456(2) 0.0367(13) Uani 1 1 d . . .
H28B H 1.0445 -0.1055 0.2259 0.044 Uiso 1 1 calc R . .
C38 C 1.0064(2) -0.0419(2) 0.2458(2) 0.0411(14) Uani 1 1 d . . .
C48 C 0.9676(2) -0.0231(2) 0.2741(2) 0.0447(15) Uani 1 1 d . . .
H48A H 0.9591 0.0123 0.2736 0.054 Uiso 1 1 calc R . .
C58 C 0.9416(2) -0.0564(2) 0.3028(2) 0.0405(14) Uani 1 1 d . . .
C68 C 0.9528(2) -0.1081(2) 0.3024(2) 0.0411(14) Uani 1 1 d . . .
H68A H 0.9339 -0.1302 0.3228 0.049 Uiso 1 1 calc R . .
C78 C 1.0365(3) -0.0066(2) 0.2154(3) 0.0547(16) Uani 1 1 d . . .
C88 C 0.9000(3) -0.0378(3) 0.3351(3) 0.0576(17) Uani 1 1 d . . .
C98 C 1.0163(2) -0.2138(2) 0.2162(2) 0.0362(13) Uani 1 1 d . . .
C108 C 0.9950(2) -0.1907(2) 0.1641(2) 0.0385(13) Uani 1 1 d . . .
H10L H 0.9772 -0.158 0.1624 0.046 Uiso 1 1 calc R . .
C118 C 0.9985(2) -0.2136(2) 0.1139(2) 0.0406(14) Uani 1 1 d . . .
C128 C 1.0239(2) -0.2614(2) 0.1144(2) 0.0439(15) Uani 1 1 d . . .
H12N H 1.027 -0.2771 0.0803 0.053 Uiso 1 1 calc R . .
C138 C 1.0445(2) -0.2854(2) 0.1661(2) 0.0411(14) Uani 1 1 d . C .
C148 C 1.0412(2) -0.2616(2) 0.2159(2) 0.0393(14) Uani 1 1 d . . .
H14B H 1.0565 -0.2787 0.251 0.047 Uiso 1 1 calc R . .
C158 C 0.9747(3) -0.1856(3) 0.0593(2) 0.0563(17) Uani 1 1 d . . .
C168 C 1.0684(4) -0.3385(3) 0.1681(2) 0.079(3) Uani 1 1 d . . .
F108 F 1.1232(3) -0.3431(3) 0.2049(3) 0.0536(17) Uiso 0.5 1 d P C 1
F118 F 1.0741(5) -0.3562(4) 0.1202(4) 0.091(3) Uiso 0.5 1 d P C 1
F128 F 1.0400(3) -0.3724(3) 0.1942(3) 0.0519(17) Uiso 0.5 1 d P C 1
F10B F 1.1184(5) -0.3360(4) 0.1497(5) 0.119(3) Uiso 0.5 1 d P C 2
F11B F 1.0398(4) -0.3664(3) 0.1244(4) 0.081(3) Uiso 0.5 1 d P C 2
F12B F 1.0820(8) -0.3585(6) 0.2127(7) 0.171(6) Uiso 0.5 1 d P C 2
C178 C 1.0633(2) -0.19733(19) 0.3302(2) 0.0337(13) Uani 1 1 d . . .
C188 C 1.0575(2) -0.1977(2) 0.3858(2) 0.0368(13) Uani 1 1 d . . .
H18B H 1.0193 -0.1968 0.3913 0.044 Uiso 1 1 calc R . .
C198 C 1.1057(2) -0.1994(2) 0.4328(2) 0.0375(13) Uani 1 1 d . . .
C208 C 1.1627(2) -0.19975(19) 0.4263(2) 0.0372(13) Uani 1 1 d . . .
H20B H 1.1959 -0.2005 0.4583 0.045 Uiso 1 1 calc R . .
C218 C 1.1695(2) -0.1989(2) 0.3721(2) 0.0366(13) Uani 1 1 d . . .
C228 C 1.1207(2) -0.1986(2) 0.3251(2) 0.0363(13) Uani 1 1 d . . .
H22B H 1.1268 -0.1993 0.2882 0.044 Uiso 1 1 calc R . .
C238 C 1.0971(3) -0.2039(3) 0.4910(2) 0.0509(16) Uani 1 1 d . . .
C248 C 1.2297(3) -0.2007(2) 0.3647(2) 0.0465(15) Uani 1 1 d . . .
C258 C 0.9491(2) -0.2243(2) 0.2827(2) 0.0365(13) Uani 1 1 d . . .
C268 C 0.8921(2) -0.2122(2) 0.2500(2) 0.0374(13) Uani 1 1 d . . .
H26B H 0.8867 -0.1828 0.2265 0.045 Uiso 1 1 calc R . .
C278 C 0.8435(2) -0.2413(2) 0.2508(2) 0.0401(14) Uani 1 1 d . D .
C288 C 0.8493(2) -0.2843(2) 0.2838(2) 0.0411(14) Uani 1 1 d . . .
H28C H 0.8159 -0.3041 0.2848 0.049 Uiso 1 1 calc R . .
C298 C 0.9048(2) -0.2982(2) 0.3157(2) 0.0375(13) Uani 1 1 d . E .
C308 C 0.9534(2) -0.2685(2) 0.3146(2) 0.0350(13) Uani 1 1 d . . .
H30B H 0.9911 -0.2791 0.3367 0.042 Uiso 1 1 calc R . .
C318 C 0.7846(3) -0.2251(3) 0.2155(3) 0.0587(18) Uani 1 1 d . . .
F198 F 0.7594(4) -0.1945(4) 0.2406(4) 0.083(3) Uiso 0.5 1 d P D 1
F208 F 0.7866(3) -0.2116(3) 0.1614(3) 0.055(2) Uiso 0.5 1 d P D 1
F218 F 0.7462(3) -0.2666(3) 0.2028(3) 0.0558(18) Uiso 0.5 1 d P D 1
F19B F 0.7729(3) -0.1736(3) 0.2211(3) 0.061(2) Uiso 0.5 1 d P D 2
F20B F 0.7736(5) -0.2319(4) 0.1635(5) 0.097(4) Uiso 0.5 1 d P D 2
F21B F 0.7380(5) -0.2450(4) 0.2304(4) 0.104(3) Uiso 0.5 1 d P D 2
C328 C 0.9127(3) -0.3435(2) 0.3527(3) 0.0544(17) Uani 1 1 d . . .
F228 F 0.8826(4) -0.3851(3) 0.3279(4) 0.085(2) Uiso 0.5 1 d PD E 1
F238 F 0.8898(3) -0.3388(3) 0.3977(3) 0.069(2) Uiso 0.5 1 d PD E 1
F248 F 0.9671(4) -0.3633(4) 0.3708(4) 0.084(3) Uiso 0.5 1 d PD E 1
F22B F 0.9290(5) -0.3831(4) 0.3253(4) 0.102(3) Uiso 0.5 1 d P E 2
F23B F 0.8642(5) -0.3608(4) 0.3602(5) 0.104(3) Uiso 0.5 1 d P E 2
F24B F 0.9566(4) -0.3416(3) 0.3980(4) 0.077(2) Uiso 0.5 1 d P E 2
F18 F 1.09183(19) 0.0019(2) 0.24241(17) 0.101 Uani 1 1 d . . .
F28 F 1.0400(2) -0.02337(19) 0.16510(16) 0.096 Uani 1 1 d . . .
F38 F 1.0111(3) 0.0376(2) 0.2036(3) 0.156 Uani 1 1 d . . .
F48 F 0.8958(2) 0.01264(16) 0.3360(2) 0.104 Uani 1 1 d . . .
F58 F 0.84661(19) -0.0538(2) 0.3146(2) 0.114 Uani 1 1 d . . .
F68 F 0.9154(2) -0.0514(2) 0.3886(2) 0.123 Uani 1 1 d . . .
F78 F 1.0060(2) -0.1454(2) 0.05463(18) 0.111 Uani 1 1 d . . .
F88 F 0.92035(18) -0.16811(17) 0.05331(16) 0.081 Uani 1 1 d . . .
F98 F 0.9698(2) -0.21482(17) 0.01362(14) 0.088 Uani 1 1 d . . .
F138 F 1.13848(18) -0.18064(18) 0.53034(14) 0.084 Uani 1 1 d . . .
F148 F 1.04657(17) -0.18393(17) 0.49467(14) 0.073 Uani 1 1 d . . .
F158 F 1.0962(2) -0.25195(15) 0.50738(16) 0.088 Uani 1 1 d . . .
F168 F 1.27037(16) -0.18103(18) 0.40888(16) 0.08 Uani 1 1 d . . .
F178 F 1.24765(18) -0.24794(14) 0.3580(2) 0.081 Uani 1 1 d . . .
F188 F 1.23508(14) -0.17470(13) 0.31931(14) 0.053 Uani 1 1 d . . .
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 N11 1.941(4) . ?
Fe1 N21 1.945(4) . ?
Fe1 O1 1.977(3) . ?
N11 C21 1.343(7) . ?
N11 C12 1.446(7) . ?
N21 C41 1.332(6) . ?
N21 C13 1.438(6) . ?
O1 C3 1.475(6) . ?
O1 C2 1.476(6) . ?
C1 C2 1.486(9) . ?
C3 C4 1.494(9) . ?
C11 C61 1.533(9) . ?
C11 C81 1.541(8) . ?
C11 C71 1.542(9) . ?
C11 C21 1.560(8) . ?
C21 C31 1.401(7) . ?
C31 C41 1.401(7) . ?
C41 C51 1.551(7) . ?
C51 C101 1.533(8) . ?
C51 C91 1.542(8) . ?
C51 C111 1.545(8) . ?
C12 C22 1.402(7) . ?
C12 C62 1.403(8) . ?
C22 C32 1.380(8) . ?
C22 C72 1.525(8) . ?
C32 C42 1.381(9) . ?
C42 C52 1.373(9) . ?
C52 C62 1.393(8) . ?
C62 C102 1.513(8) . ?
C72 C92 1.528(8) . ?
C72 C82 1.533(8) . ?
C102 C122 1.534(9) . ?
C102 C112 1.543(9) . ?
C13 C23 1.412(7) . ?
C13 C63 1.415(7) . ?
C23 C33 1.404(8) . ?
C23 C73 1.515(8) . ?
C33 C43 1.366(8) . ?
C43 C53 1.385(9) . ?
C53 C63 1.389(8) . ?
C63 C103 1.525(8) . ?
C73 C83 1.522(8) . ?
C73 C93 1.557(8) . ?
C103 C123 1.512(9) . ?
C103 C113 1.527(8) . ?
Fe2 N14 1.934(5) . ?
Fe2 N24 1.943(5) . ?
Fe2 O2 1.978(4) . ?
O2 C7 1.480(7) . ?
O2 C6 1.495(7) . ?
N14 C24 1.331(7) . ?
N14 C15 1.447(7) . ?
N24 C44 1.334(7) . ?
N24 C16 1.438(7) . ?
C5 C6 1.486(10) . ?
C7 C8 1.461(11) . ?
C14 C84 1.517(12) . ?
C14 C64 1.526(10) . ?
C14 C74 1.558(13) . ?
C14 C24 1.568(9) . ?
C24 C34 1.411(9) . ?
C34 C44 1.389(9) . ?
C44 C54 1.565(9) . ?
C54 C94 1.524(11) . ?
C54 C104 1.543(11) . ?
C54 C114 1.556(10) . ?
C15 C25 1.398(8) . ?
C15 C65 1.411(8) . ?
C25 C35 1.411(9) . ?
C25 C75 1.498(10) . ?
C35 C45 1.378(10) . ?
C45 C55 1.368(10) . ?
C55 C65 1.381(9) . ?
C65 C105 1.538(9) . ?
C75 C95 1.535(11) . ?
C75 C85 1.540(12) . ?
C105 C115 1.528(12) . ?
C105 C125 1.534(11) . ?
C16 C26 1.404(8) . ?
C16 C66 1.418(9) . ?
C26 C36 1.396(9) . ?
C26 C76 1.501(10) . ?
C36 C46 1.374(11) . ?
C46 C56 1.359(11) . ?
C56 C66 1.385(9) . ?
C66 C106 1.500(10) . ?
C76 C96 1.519(11) . ?
C76 C86 1.550(11) . ?
C106 C116 1.524(11) . ?
C106 C126 1.526(12) . ?
B1 C17 1.632(8) . ?
B1 C177 1.646(8) . ?
B1 C257 1.646(8) . ?
B1 C97 1.652(8) . ?
C17 C67 1.392(7) . ?
C17 C27 1.401(7) . ?
C27 C37 1.392(7) . ?
C37 C47 1.390(7) . ?
C37 C77 1.487(8) . ?
C47 C57 1.373(8) . ?
C57 C67 1.400(7) . ?
C57 C87 1.510(8) . ?
C77 F17 1.305(7) . ?
C77 F27 1.322(7) . ?
C77 F37 1.330(7) . ?
C87 F67 1.322(7) . ?
C87 F47 1.332(7) . ?
C87 F57 1.336(8) . ?
C97 C147 1.392(7) . ?
C97 C107 1.402(7) . ?
C107 C117 1.382(7) . ?
C117 C127 1.390(8) . ?
C117 C157 1.470(8) . ?
C127 C137 1.373(8) . ?
C137 C147 1.384(7) . ?
C137 C167 1.477(8) . ?
C157 F127 1.199(8) . ?
C157 F117 1.232(8) . ?
C157 F107 1.284(10) . ?
C167 F97 1.297(7) . ?
C167 F77 1.300(8) . ?
C167 F87 1.333(7) . ?
C177 C187 1.390(7) . ?
C177 C227 1.393(7) . ?
C187 C197 1.401(7) . ?
C197 C207 1.375(8) . ?
C197 C237 1.503(8) . ?
C207 C217 1.395(8) . ?
C217 C227 1.382(7) . ?
C217 C247 1.479(9) . ?
C237 F137 1.295(8) . ?
C237 F147 1.324(8) . ?
C237 F157 1.332(7) . ?
C247 F17A 1.242(11) . ?
C247 F187 1.305(10) . ?
C247 F16A 1.328(10) . ?
C247 F167 1.353(11) . ?
C247 F177 1.392(10) . ?
C247 F18A 1.443(10) . ?
C257 C267 1.392(7) . ?
C257 C307 1.393(7) . ?
C267 C277 1.393(7) . ?
C277 C287 1.371(7) . ?
C277 C317 1.494(8) . ?
C287 C297 1.382(7) . ?
C297 C307 1.388(7) . ?
C297 C327 1.497(8) . ?
C317 F217 1.324(6) . ?
C317 F207 1.340(7) . ?
C317 F197 1.342(7) . ?
C327 F22A 1.236(10) . ?
C327 F23A 1.281(10) . ?
C327 F237 1.365(10) . ?
C327 F24A 1.371(11) . ?
C327 F247 1.374(11) . ?
C327 F227 1.382(10) . ?
F22A F24A 1.469(12) . ?
B2 C258 1.635(8) . ?
B2 C18 1.641(9) . ?
B2 C178 1.656(8) . ?
B2 C98 1.664(8) . ?
C18 C68 1.396(7) . ?
C18 C28 1.403(7) . ?
C28 C38 1.380(8) . ?
C38 C48 1.381(8) . ?
C38 C78 1.483(8) . ?
C48 C58 1.366(8) . ?
C58 C68 1.382(8) . ?
C58 C88 1.500(8) . ?
C78 F38 1.301(7) . ?
C78 F18 1.317(7) . ?
C78 F28 1.331(7) . ?
C88 F58 1.297(7) . ?
C88 F68 1.311(7) . ?
C88 F48 1.327(7) . ?
C98 C108 1.380(7) . ?
C98 C148 1.387(8) . ?
C108 C118 1.391(7) . ?
C118 C128 1.388(8) . ?
C118 C158 1.498(8) . ?
C128 C138 1.380(8) . ?
C138 C148 1.391(7) . ?
C138 C168 1.501(9) . ?
C158 F78 1.309(7) . ?
C158 F98 1.334(7) . ?
C158 F88 1.335(7) . ?
C168 F12B 1.177(16) . ?
C168 F118 1.300(11) . ?
C168 F11B 1.322(11) . ?
C168 F108 1.371(10) . ?
C168 F128 1.371(11) . ?
C168 F10B 1.372(13) . ?
C178 C228 1.397(7) . ?
C178 C188 1.403(7) . ?
C188 C198 1.387(7) . ?
C198 C208 1.398(7) . ?
C198 C238 1.496(7) . ?
C208 C218 1.378(7) . ?
C218 C228 1.393(7) . ?
C218 C248 1.482(8) . ?
C238 F158 1.324(7) . ?
C238 F138 1.324(7) . ?
C238 F148 1.328(7) . ?
C248 F178 1.336(7) . ?
C248 F188 1.338(6) . ?
C248 F168 1.342(7) . ?
C258 C308 1.389(7) . ?
C258 C268 1.406(7) . ?
C268 C278 1.385(7) . ?
C278 C288 1.373(8) . ?
C278 C318 1.492(9) . ?
C288 C298 1.382(8) . ?
C298 C308 1.394(7) . ?
C298 C328 1.475(8) . ?
C318 F20B 1.241(12) . ?
C318 F198 1.254(10) . ?
C318 F21B 1.354(11) . ?
C318 F208 1.382(10) . ?
C318 F19B 1.393(10) . ?
C318 F218 1.400(9) . ?
C328 F23B 1.291(11) . ?
C328 F24B 1.302(10) . ?
C328 F22B 1.347(11) . ?
C328 F248 1.348(10) . ?
C328 F228 1.355(10) . ?
C328 F238 1.358(9) . ?
