#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:17:09 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178501 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/30/4063042.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_4063042
loop_
_publ_author_name
'Thomas H. Holovics'
'Stephan F. Deplazes'
'Masaharu Toriyama'
'Douglas R. Powell'
'Gerald H. Lushington'
'Mikhail Barybin'
_publ_section_title
;
 Organometallic Isocyanocyclopentadienides:  A Combined Synthetic,
 Spectroscopic, Structural, Electrochemical, and Theoretical Investigation
;
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om049842n
_journal_year                    2004
_chemical_formula_moiety
'(C66 H54 Cr Fe6 N6) 2+, (B F4)2 1-, (C H2 Cl2)'
_chemical_formula_sum            'C67 H56 B2 Cl2 Cr F8 Fe6 N6'
_chemical_formula_weight         1576.80
_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                90.00
_cell_angle_beta                 94.422(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.0172(12)
_cell_length_b                   21.7693(14)
_cell_length_c                   30.9281(19)
_cell_measurement_temperature    100(2)
_cell_volume                     12765.8(14)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.641
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4063042
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
Cr1A Cr 0.25542(3) 0.32991(2) 0.445401(18) 0.01268(13) Uani 1 1 d . . .
Fe1A Fe 0.06991(3) 0.11637(2) 0.511024(18) 0.01867(13) Uani 1 1 d . . .
Fe2A Fe 0.24584(3) 0.37863(2) 0.633597(16) 0.01542(12) Uani 1 1 d . . .
Fe3A Fe 0.09381(3) 0.48760(3) 0.328257(18) 0.02905(16) Uani 1 1 d . . .
Fe4A Fe 0.42535(3) 0.44868(2) 0.314521(16) 0.01557(12) Uani 1 1 d . . .
Fe5A Fe 0.22774(3) 0.16385(3) 0.292779(18) 0.02681(15) Uani 1 1 d . . .
Fe6A Fe 0.41888(3) 0.10449(2) 0.494059(17) 0.01559(12) Uani 1 1 d . . .
N1A N 0.17217(16) 0.21454(14) 0.47814(10) 0.0222(7) Uani 1 1 d . . .
N2A N 0.28750(16) 0.37715(15) 0.54128(10) 0.0191(7) Uani 1 1 d . . .
N3A N 0.13511(16) 0.42217(14) 0.41198(9) 0.0173(7) Uani 1 1 d . . .
N4A N 0.35751(16) 0.42005(13) 0.39873(9) 0.0161(7) Uani 1 1 d . . .
N5A N 0.24464(18) 0.27548(15) 0.35036(11) 0.0272(8) Uani 1 1 d . . .
N6A N 0.37471(16) 0.23666(13) 0.47798(11) 0.0193(7) Uani 1 1 d . . .
C1A C 0.19414(19) 0.26125(17) 0.46736(12) 0.0197(8) Uani 1 1 d . . .
C2A C 0.27261(19) 0.36325(16) 0.50591(12) 0.0174(8) Uani 1 1 d . . .
C3A C 0.17734(19) 0.38865(16) 0.42691(11) 0.0165(8) Uani 1 1 d . . .
C4A C 0.32172(19) 0.38919(16) 0.41797(11) 0.0150(8) Uani 1 1 d . . .
C5A C 0.2457(2) 0.29415(17) 0.38521(13) 0.0204(8) Uani 1 1 d . . .
C6A C 0.33347(19) 0.27150(17) 0.46397(12) 0.0186(8) Uani 1 1 d . . .
C10A C 0.1563(2) 0.15393(17) 0.48812(13) 0.0230(9) Uani 1 1 d . . .
C11A C 0.1258(2) 0.11061(18) 0.45736(14) 0.0273(9) Uani 1 1 d . . .
H11A H 0.1082 0.1187 0.4266 0.033 Uiso 1 1 calc R . .
C12A C 0.1274(2) 0.05362(19) 0.47940(16) 0.0344(11) Uani 1 1 d . . .
H12A H 0.1088 0.0140 0.4668 0.041 Uiso 1 1 calc R . .
C13A C 0.1570(2) 0.06174(19) 0.52244(16) 0.0328(11) Uani 1 1 d . . .
H13A H 0.1632 0.0289 0.5451 0.039 Uiso 1 1 calc R . .
C14A C 0.1751(2) 0.12467(19) 0.52826(15) 0.0276(10) Uani 1 1 d . . .
H14A H 0.1974 0.1443 0.5552 0.033 Uiso 1 1 calc R . .
C15A C 0.0056(2) 0.1842(2) 0.53152(14) 0.0296(10) Uani 1 1 d . . .
H15A H 0.0179 0.2288 0.5346 0.036 Uiso 1 1 calc R . .
C16A C -0.0257(2) 0.15522(18) 0.49362(14) 0.0248(9) Uani 1 1 d . . .
H16A H -0.0394 0.1759 0.4654 0.030 Uiso 1 1 calc R . .
C17A C -0.0340(2) 0.09185(19) 0.50267(14) 0.0267(9) Uani 1 1 d . . .
H17A H -0.0546 0.0601 0.4820 0.032 Uiso 1 1 calc R . .
C18A C -0.0072(2) 0.0815(2) 0.54655(14) 0.0300(10) Uani 1 1 d . . .
H18A H -0.0057 0.0411 0.5621 0.036 Uiso 1 1 calc R . .
C19A C 0.0169(2) 0.1388(2) 0.56416(14) 0.0320(10) Uani 1 1 d . . .
H19A H 0.0387 0.1458 0.5942 0.038 Uiso 1 1 calc R . .
C20A C 0.30776(19) 0.38942(18) 0.58465(12) 0.0205(8) Uani 1 1 d . . .
C21A C 0.3391(2) 0.34596(19) 0.61473(13) 0.0257(9) Uani 1 1 d . . .
H21A H 0.3509 0.3022 0.6087 0.031 Uiso 1 1 calc R . .
C22A C 0.3503(2) 0.37715(19) 0.65487(13) 0.0257(9) Uani 1 1 d . . .
H22A H 0.3705 0.3586 0.6827 0.031 Uiso 1 1 calc R . .
C23A C 0.32612(19) 0.43864(19) 0.64933(13) 0.0231(9) Uani 1 1 d . . .
H23A H 0.3266 0.4705 0.6726 0.028 Uiso 1 1 calc R . .
C24A C 0.2998(2) 0.44703(18) 0.60552(12) 0.0218(9) Uani 1 1 d . . .
H24A H 0.2797 0.4856 0.5920 0.026 Uiso 1 1 calc R . .
C25A C 0.1519(2) 0.3409(2) 0.60995(15) 0.0316(10) Uani 1 1 d . . .
H25A H 0.1398 0.3269 0.5795 0.038 Uiso 1 1 calc R . .
C26A C 0.1835(2) 0.3045(2) 0.64445(15) 0.0322(10) Uani 1 1 d . . .
H26A H 0.1975 0.2603 0.6425 0.039 Uiso 1 1 calc R . .
C27A C 0.1916(2) 0.3415(2) 0.68171(14) 0.0326(10) Uani 1 1 d . . .
H27A H 0.2124 0.3283 0.7109 0.039 Uiso 1 1 calc R . .
C28A C 0.1654(2) 0.4008(2) 0.67086(15) 0.0321(10) Uani 1 1 d . . .
H28A H 0.1643 0.4367 0.6910 0.038 Uiso 1 1 calc R . .
C29A C 0.1419(2) 0.4006(2) 0.62634(15) 0.0318(10) Uani 1 1 d . . .
H29A H 0.1209 0.4363 0.6095 0.038 Uiso 1 1 calc R . .
C30A C 0.0841(2) 0.45738(18) 0.38857(12) 0.0215(9) Uani 1 1 d . . .
C31A C 0.0285(2) 0.4327(2) 0.36076(13) 0.0273(9) Uani 1 1 d . . .
H31A H 0.0177 0.3883 0.3552 0.033 Uiso 1 1 calc R . .
C32A C -0.0093(2) 0.4843(2) 0.34290(13) 0.0317(11) Uani 1 1 d . . .
H32A H -0.0510 0.4823 0.3212 0.038 Uiso 1 1 calc R . .
C33A C 0.0233(2) 0.5392(2) 0.35917(13) 0.0314(10) Uani 1 1 d . . .
H33A H 0.0081 0.5819 0.3511 0.038 Uiso 1 1 calc R . .
C34A C 0.0821(2) 0.52320(19) 0.38786(13) 0.0265(9) Uani 1 1 d . . .
H34A H 0.1149 0.5520 0.4046 0.032 Uiso 1 1 calc R . .
C35A C 0.1930(2) 0.4669(3) 0.31300(15) 0.0456(14) Uani 1 1 d . . .
H35A H 0.2302 0.4473 0.3330 0.055 Uiso 1 1 calc R . .
C36A C 0.1433(3) 0.4352(3) 0.28550(15) 0.0472(14) Uani 1 1 d . . .
H36A H 0.1394 0.3896 0.2820 0.057 Uiso 1 1 calc R . .
C37A C 0.0999(3) 0.4802(3) 0.26313(14) 0.0452(14) Uani 1 1 d . . .
H37A H 0.0595 0.4716 0.2413 0.054 Uiso 1 1 calc R . .
C38A C 0.1230(2) 0.5390(3) 0.27743(15) 0.0438(13) Uani 1 1 d . . .
H38A H 0.1017 0.5791 0.2675 0.053 Uiso 1 1 calc R . .
C39A C 0.1815(2) 0.5313(3) 0.30869(15) 0.0448(13) Uani 1 1 d . . .
H39A H 0.2090 0.5646 0.3245 0.054 Uiso 1 1 calc R . .
C40A C 0.4057(2) 0.45508(17) 0.37744(11) 0.0184(8) Uani 1 1 d . . .
C41A C 0.4774(2) 0.43875(19) 0.37421(12) 0.0215(9) Uani 1 1 d . . .
H41A H 0.5019 0.4011 0.3861 0.026 Uiso 1 1 calc R . .
C42A C 0.5077(2) 0.4875(2) 0.35171(12) 0.0279(10) Uani 1 1 d . . .
H42A H 0.5577 0.4893 0.3439 0.033 Uiso 1 1 calc R . .
C43A C 0.4558(2) 0.53188(18) 0.34105(13) 0.0281(10) Uani 1 1 d . . .
H43A H 0.4630 0.5704 0.3243 0.034 Uiso 1 1 calc R . .
C44A C 0.3913(2) 0.51290(17) 0.35664(12) 0.0235(9) Uani 1 1 d . . .
H44A H 0.3454 0.5356 0.3542 0.028 Uiso 1 1 calc R . .
C45A C 0.3577(2) 0.38544(17) 0.28517(12) 0.0204(8) Uani 1 1 d . . .
H45A H 0.3183 0.3644 0.2989 0.024 Uiso 1 1 calc R . .
C46A C 0.4282(2) 0.36402(17) 0.28546(12) 0.0242(9) Uani 1 1 d . . .
H46A H 0.4473 0.3253 0.2992 0.029 Uiso 1 1 calc R . .
C47A C 0.4667(2) 0.40758(19) 0.26247(12) 0.0246(9) Uani 1 1 d . . .
H47A H 0.5179 0.4049 0.2575 0.030 Uiso 1 1 calc R . .
C48A C 0.4209(2) 0.45531(18) 0.24845(12) 0.0213(8) Uani 1 1 d . . .
H48A H 0.4338 0.4923 0.2316 0.026 Uiso 1 1 calc R . .
C49A C 0.35256(19) 0.44183(17) 0.26226(11) 0.0180(8) Uani 1 1 d . . .
H49A H 0.3091 0.4674 0.2567 0.022 Uiso 1 1 calc R . .
C50A C 0.2453(3) 0.25193(18) 0.30840(14) 0.0362(12) Uani 1 1 d . . .
C51A C 0.3068(3) 0.2271(2) 0.29076(19) 0.0604(18) Uani 1 1 d . . .
H51A H 0.3559 0.2247 0.3049 0.073 Uiso 1 1 calc R . .
C52A C 0.2825(5) 0.2084(3) 0.24801(19) 0.078(3) Uani 1 1 d . . .
H52A H 0.3123 0.1878 0.2270 0.093 Uiso 1 1 calc R . .
C53A C 0.2107(5) 0.2199(2) 0.24065(17) 0.073(2) Uani 1 1 d . . .
H53A H 0.1811 0.2098 0.2135 0.088 Uiso 1 1 calc R . .
C54A C 0.1863(3) 0.24829(19) 0.27785(15) 0.0512(15) Uani 1 1 d . . .
H54A H 0.1372 0.2626 0.2818 0.061 Uiso 1 1 calc R . .
C55A C 0.2025(2) 0.11926(18) 0.34748(13) 0.0262(9) Uani 1 1 d . . .
H55A H 0.2012 0.1377 0.3770 0.031 Uiso 1 1 calc R . .
C56A C 0.2618(2) 0.09057(19) 0.33041(14) 0.0320(10) Uani 1 1 d . . .
H56A H 0.3097 0.0856 0.3457 0.038 Uiso 1 1 calc R . .
C57A C 0.2412(2) 0.07158(18) 0.28769(14) 0.0292(10) Uani 1 1 d . . .
H57A H 0.2721 0.0505 0.2675 0.035 Uiso 1 1 calc R . .
C58A C 0.1701(2) 0.08765(17) 0.27826(14) 0.0286(10) Uani 1 1 d . . .
H58A H 0.1413 0.0795 0.2504 0.034 Uiso 1 1 calc R . .
C59A C 0.1463(2) 0.11653(18) 0.31555(14) 0.0294(10) Uani 1 1 d . . .
H59A H 0.0977 0.1329 0.3184 0.035 Uiso 1 1 calc R . .
C60A C 0.42447(19) 0.19637(16) 0.49737(13) 0.0196(8) Uani 1 1 d . . .
C61A C 0.48462(19) 0.17374(17) 0.47724(14) 0.0219(9) Uani 1 1 d . . .
H61A H 0.4989 0.1837 0.4476 0.026 Uiso 1 1 calc R . .
C62A C 0.5204(2) 0.13543(17) 0.50848(14) 0.0241(9) Uani 1 1 d . . .
H62A H 0.5641 0.1115 0.5041 0.029 Uiso 1 1 calc R . .
C63A C 0.4834(2) 0.13444(17) 0.54659(14) 0.0249(9) Uani 1 1 d . . .
H63A H 0.4970 0.1099 0.5733 0.030 Uiso 1 1 calc R . .
C64A C 0.4226(2) 0.17219(17) 0.54015(13) 0.0223(9) Uani 1 1 d . . .
H64A H 0.3868 0.1809 0.5614 0.027 Uiso 1 1 calc R . .
C65A C 0.3210(2) 0.08251(18) 0.46652(13) 0.0246(9) Uani 1 1 d . . .
H65A H 0.2812 0.1119 0.4598 0.030 Uiso 1 1 calc R . .
C66A C 0.3737(2) 0.06672(18) 0.43837(13) 0.0237(9) Uani 1 1 d . . .
H66A H 0.3773 0.0830 0.4084 0.028 Uiso 1 1 calc R . .
C67A C 0.4203(2) 0.02386(17) 0.46008(13) 0.0230(9) Uani 1 1 d . . .
H67A H 0.4624 0.0044 0.4482 0.028 Uiso 1 1 calc R . .
C68A C 0.3959(2) 0.01355(16) 0.50162(13) 0.0229(9) Uani 1 1 d . . .
H68A H 0.4185 -0.0142 0.5244 0.027 Uiso 1 1 calc R . .
C69A C 0.33436(19) 0.04943(17) 0.50575(13) 0.0225(9) Uani 1 1 d . . .
H69A H 0.3060 0.0513 0.5317 0.027 Uiso 1 1 calc R . .
Cr1B Cr 0.23814(3) 0.32179(2) 0.950183(18) 0.01284(13) Uani 1 1 d . . .
Fe1B Fe 0.07710(3) 0.10790(2) 1.008726(18) 0.01891(13) Uani 1 1 d . . .
Fe2B Fe 0.42188(3) 0.10249(2) 0.985838(18) 0.01912(13) Uani 1 1 d . . .
Fe3B Fe 0.25210(3) 0.38902(2) 1.134502(16) 0.01612(12) Uani 1 1 d . . .
Fe4B Fe 0.41598(3) 0.43614(2) 0.819533(16) 0.01615(12) Uani 1 1 d . . .
Fe5B Fe 0.06907(3) 0.45614(3) 0.823719(17) 0.02234(14) Uani 1 1 d . . .
Fe6B Fe 0.24215(4) 0.15218(3) 0.79579(2) 0.03262(17) Uani 1 1 d . . .
N1B N 0.12418(16) 0.23722(14) 0.99226(10) 0.0188(7) Uani 1 1 d . . .
N2B N 0.35781(17) 0.22979(14) 0.98404(11) 0.0228(7) Uani 1 1 d . . .
N3B N 0.28198(16) 0.38102(15) 1.04113(10) 0.0212(7) Uani 1 1 d . . .
N4B N 0.34390(16) 0.40722(14) 0.90279(10) 0.0178(7) Uani 1 1 d . . .
N5B N 0.11632(16) 0.40931(13) 0.91203(9) 0.0157(6) Uani 1 1 d . . .
N6B N 0.2422(2) 0.25960(15) 0.85829(11) 0.0341(9) Uani 1 1 d . . .
C1B C 0.1655(2) 0.26742(16) 0.97751(12) 0.0184(8) Uani 1 1 d . . .
C2B C 0.3137(2) 0.26280(17) 0.97088(12) 0.0186(8) Uani 1 1 d . . .
C3B C 0.26105(19) 0.36254(16) 1.00803(12) 0.0176(8) Uani 1 1 d . . .
C4B C 0.30665(19) 0.37711(16) 0.92125(11) 0.0156(8) Uani 1 1 d . . .
C5B C 0.16064(19) 0.37921(16) 0.92835(11) 0.0155(8) Uani 1 1 d . . .
C6B C 0.2340(2) 0.27941(17) 0.89185(13) 0.0218(9) Uani 1 1 d . . .
C10B C 0.07246(19) 0.19940(16) 1.00835(13) 0.0202(8) Uani 1 1 d . . .
C11B C 0.01303(19) 0.17557(16) 0.98269(14) 0.0223(9) Uani 1 1 d . . .
H11B H 0.0000 0.1835 0.9512 0.027 Uiso 1 1 calc R . .
C12B C -0.0245(2) 0.13935(18) 1.01126(15) 0.0279(10) Uani 1 1 d . . .
H12B H -0.0681 0.1152 1.0028 0.034 Uiso 1 1 calc R . .
C13B C 0.0112(2) 0.14075(18) 1.05338(14) 0.0284(10) Uani 1 1 d . . .
H13B H -0.0032 0.1178 1.0793 0.034 Uiso 1 1 calc R . .
C14B C 0.0722(2) 0.17805(18) 1.05222(13) 0.0267(9) Uani 1 1 d . . .
H14B H 0.1073 0.1879 1.0770 0.032 Uiso 1 1 calc R . .
C15B C 0.1781(2) 0.08836(19) 0.99895(15) 0.0298(10) Uani 1 1 d . . .
H15B H 0.2184 0.1181 1.0011 0.036 Uiso 1 1 calc R . .
C16B C 0.1336(2) 0.0751(2) 0.96086(15) 0.0343(11) Uani 1 1 d . . .
H16B H 0.1369 0.0940 0.9316 0.041 Uiso 1 1 calc R . .
C17B C 0.0852(2) 0.03008(19) 0.97177(14) 0.0286(10) Uani 1 1 d . . .
H17B H 0.0468 0.0121 0.9517 0.034 Uiso 1 1 calc R . .
C18B C 0.0988(2) 0.01541(18) 1.01603(14) 0.0279(10) Uani 1 1 d . . .
H18B H 0.0718 -0.0146 1.0328 0.034 Uiso 1 1 calc R . .
C19B C 0.1567(2) 0.05108(18) 1.03267(14) 0.0279(10) Uani 1 1 d . . .
H19B H 0.1783 0.0504 1.0632 0.034 Uiso 1 1 calc R . .
C20B C 0.4141(2) 0.19264(17) 0.99788(13) 0.0219(9) Uani 1 1 d . . .
C21B C 0.4220(2) 0.16029(17) 1.03800(13) 0.0244(9) Uani 1 1 d . . .
H21B H 0.3885 0.1599 1.0614 0.029 Uiso 1 1 calc R . .
C22B C 0.4879(2) 0.12978(18) 1.03844(15) 0.0288(10) Uani 1 1 d . . .
H22B H 0.5084 0.1022 1.0620 0.035 Uiso 1 1 calc R . .
C23B C 0.5190(2) 0.14308(18) 0.99941(15) 0.0280(10) Uani 1 1 d . . .
H23B H 0.5650 0.1263 0.9910 0.034 Uiso 1 1 calc R . .
C24B C 0.4737(2) 0.18199(17) 0.97349(14) 0.0271(9) Uani 1 1 d . . .
H24B H 0.4822 0.1994 0.9444 0.033 Uiso 1 1 calc R . .
C25B C 0.3296(2) 0.07879(19) 0.95146(13) 0.0259(9) Uani 1 1 d . . .
H25B H 0.2888 0.1067 0.9439 0.031 Uiso 1 1 calc R . .
C26B C 0.3395(2) 0.04184(18) 0.98942(13) 0.0250(9) Uani 1 1 d . . .
H26B H 0.3071 0.0396 1.0133 0.030 Uiso 1 1 calc R . .
C27B C 0.4037(2) 0.00959(17) 0.98777(14) 0.0257(9) Uani 1 1 d . . .
H27B H 0.4245 -0.0195 1.0103 0.031 Uiso 1 1 calc R . .
C28B C 0.4339(2) 0.02579(18) 0.94883(13) 0.0249(9) Uani 1 1 d . . .
H28B H 0.4794 0.0099 0.9391 0.030 Uiso 1 1 calc R . .
C29B C 0.3882(2) 0.06883(19) 0.92610(13) 0.0278(9) Uani 1 1 d . . .
H29B H 0.3957 0.0883 0.8975 0.033 Uiso 1 1 calc R . .
C30B C 0.3082(2) 0.39703(19) 1.08274(12) 0.0224(9) Uani 1 1 d . . .
C31B C 0.3011(2) 0.45576(18) 1.10224(12) 0.0215(8) Uani 1 1 d . . .
H31B H 0.2788 0.4932 1.0883 0.026 Uiso 1 1 calc R . .
C32B C 0.3329(2) 0.45079(19) 1.14500(13) 0.0263(9) Uani 1 1 d . . .
H32B H 0.3354 0.4842 1.1673 0.032 Uiso 1 1 calc R . .
C33B C 0.3585(2) 0.3900(2) 1.15156(13) 0.0299(10) Uani 1 1 d . . .
H33B H 0.3818 0.3736 1.1792 0.036 Uiso 1 1 calc R . .
C34B C 0.3431(2) 0.3556(2) 1.11286(13) 0.0282(10) Uani 1 1 d . . .
H34B H 0.3550 0.3116 1.1077 0.034 Uiso 1 1 calc R . .
C35B C 0.1593(2) 0.3467(2) 1.11449(14) 0.0314(10) Uani 1 1 d . . .
H35B H 0.1470 0.3292 1.0850 0.038 Uiso 1 1 calc R . .
C36B C 0.1470(2) 0.4077(2) 1.12739(15) 0.0306(10) Uani 1 1 d . . .
H36B H 0.1240 0.4406 1.1087 0.037 Uiso 1 1 calc R . .
C37B C 0.1725(2) 0.41392(19) 1.17173(14) 0.0301(10) Uani 1 1 d . . .
H37B H 0.1707 0.4520 1.1897 0.036 Uiso 1 1 calc R . .
C38B C 0.2008(2) 0.35666(19) 1.18567(14) 0.0314(10) Uani 1 1 d . . .
H38B H 0.2230 0.3472 1.2153 0.038 Uiso 1 1 calc R . .
C39B C 0.1927(2) 0.31479(19) 1.15011(14) 0.0326(11) Uani 1 1 d . . .
H39B H 0.2081 0.2708 1.1504 0.039 Uiso 1 1 calc R . .
C40B C 0.39341(19) 0.44151(17) 0.88231(11) 0.0181(8) Uani 1 1 d . . .
C41B C 0.3818(2) 0.50004(17) 0.86216(12) 0.0215(8) Uani 1 1 d . . .
H41B H 0.3366 0.5237 0.8592 0.026 Uiso 1 1 calc R . .
C42B C 0.4477(2) 0.51799(18) 0.84772(13) 0.0266(9) Uani 1 1 d . . .
H42B H 0.4567 0.5568 0.8317 0.032 Uiso 1 1 calc R . .
C43B C 0.4981(2) 0.47176(19) 0.85833(12) 0.0256(9) Uani 1 1 d . . .
H43B H 0.5486 0.4727 0.8513 0.031 Uiso 1 1 calc R . .
C44B C 0.4652(2) 0.42315(18) 0.87968(12) 0.0209(8) Uani 1 1 d . . .
H44B H 0.4880 0.3845 0.8913 0.025 Uiso 1 1 calc R . .
C45B C 0.3494(2) 0.37374(18) 0.78811(12) 0.0232(9) Uani 1 1 d . . .
H45B H 0.3104 0.3512 0.8011 0.028 Uiso 1 1 calc R . .
C46B C 0.3434(2) 0.43128(17) 0.76701(12) 0.0197(8) Uani 1 1 d . . .
H46B H 0.2995 0.4565 0.7623 0.024 Uiso 1 1 calc R . .
C47B C 0.4106(2) 0.44689(18) 0.75364(12) 0.0225(9) Uani 1 1 d . . .
H47B H 0.4224 0.4852 0.7378 0.027 Uiso 1 1 calc R . .
C48B C 0.4581(2) 0.39896(19) 0.76627(12) 0.0244(9) Uani 1 1 d . . .
H48B H 0.5093 0.3975 0.7610 0.029 Uiso 1 1 calc R . .
C49B C 0.4204(2) 0.35337(18) 0.78779(13) 0.0258(9) Uani 1 1 d . . .
H49B H 0.4401 0.3141 0.8003 0.031 Uiso 1 1 calc R . .
C50B C 0.06429(19) 0.44114(17) 0.88693(11) 0.0170(8) Uani 1 1 d . . .
C51B C 0.0648(2) 0.50550(18) 0.87910(12) 0.0232(9) Uani 1 1 d . . .
H51B H 0.1005 0.5358 0.8913 0.028 Uiso 1 1 calc R . .
C52B C 0.0046(2) 0.51828(19) 0.85070(13) 0.0260(9) Uani 1 1 d . . .
H52B H -0.0091 0.5595 0.8385 0.031 Uiso 1 1 calc R . .
C53B C -0.0320(2) 0.46237(19) 0.84178(13) 0.0263(9) Uani 1 1 d . . .
H53B H -0.0758 0.4576 0.8220 0.032 Uiso 1 1 calc R . .
C54B C 0.00506(19) 0.41400(18) 0.86436(12) 0.0219(9) Uani 1 1 d . . .
H54B H -0.0083 0.3696 0.8643 0.026 Uiso 1 1 calc R . .
C55B C 0.1602(3) 0.4163(3) 0.80807(16) 0.0557(17) Uani 1 1 d . . .
H55B H 0.1942 0.3936 0.8285 0.067 Uiso 1 1 calc R . .
C56B C 0.1614(2) 0.4795(3) 0.79976(16) 0.0572(17) Uani 1 1 d . . .
H56B H 0.1967 0.5096 0.8128 0.069 Uiso 1 1 calc R . .
C57B C 0.1030(2) 0.4932(3) 0.76917(14) 0.0480(15) Uani 1 1 d . . .
H57B H 0.0901 0.5346 0.7569 0.058 Uiso 1 1 calc R . .
C58B C 0.0682(2) 0.4379(3) 0.75887(14) 0.0417(13) Uani 1 1 d . . .
H58B H 0.0251 0.4332 0.7385 0.050 Uiso 1 1 calc R . .
C59B C 0.1029(3) 0.3901(3) 0.78297(15) 0.0540(16) Uani 1 1 d . . .
H59B H 0.0890 0.3458 0.7825 0.065 Uiso 1 1 calc R . .
C60B C 0.2573(3) 0.2378(2) 0.81762(15) 0.0435(13) Uani 1 1 d . . .
C61B C 0.3265(3) 0.2120(2) 0.80880(17) 0.0476(14) Uani 1 1 d . . .
H61B H 0.3687 0.2061 0.8297 0.057 Uiso 1 1 calc R . .
C62B C 0.3193(4) 0.1967(2) 0.76367(19) 0.0625(18) Uani 1 1 d . . .
H62B H 0.3560 0.1762 0.7472 0.075 Uiso 1 1 calc R . .
C63B C 0.2512(3) 0.2130(2) 0.74666(15) 0.0478(15) Uani 1 1 d . . .
H63B H 0.2325 0.2063 0.7159 0.057 Uiso 1 1 calc R . .
C64B C 0.2107(4) 0.2380(2) 0.78059(15) 0.0618(19) Uani 1 1 d . . .
H64B H 0.1613 0.2542 0.7776 0.074 Uiso 1 1 calc R . .
C65B C 0.2070(2) 0.10009(18) 0.84375(14) 0.0309(10) Uani 1 1 d . . .
H65B H 0.2027 0.1135 0.8744 0.037 Uiso 1 1 calc R . .
C66B C 0.2662(2) 0.0724(2) 0.82779(17) 0.0405(12) Uani 1 1 d . . .
H66B H 0.3117 0.0626 0.8449 0.049 Uiso 1 1 calc R . .
C67B C 0.2505(2) 0.06142(19) 0.78313(16) 0.0356(11) Uani 1 1 d . . .
H67B H 0.2830 0.0425 0.7630 0.043 Uiso 1 1 calc R . .
C68B C 0.1818(2) 0.08160(18) 0.77175(14) 0.0291(10) Uani 1 1 d . . .
H68B H 0.1563 0.0794 0.7423 0.035 Uiso 1 1 calc R . .
C69B C 0.1548(2) 0.10489(19) 0.80967(15) 0.0318(10) Uani 1 1 d . . .
H69B H 0.1067 0.1227 0.8117 0.038 Uiso 1 1 calc R . .
B1A B 0.0395(3) 0.2362(2) 0.86604(19) 0.0422(14) Uani 1 1 d . . .
F1A F -0.03032(17) 0.23024(18) 0.87572(12) 0.0839(12) Uani 1 1 d . . .
F2A F 0.0439(2) 0.24226(16) 0.82125(10) 0.0773(11) Uani 1 1 d . . .
F3A F 0.06811(17) 0.28540(12) 0.88836(11) 0.0682(10) Uani 1 1 d . . .
F4A F 0.07450(16) 0.18399(11) 0.87914(10) 0.0518(8) Uani 1 1 d . . .
B1B B 0.5359(3) 0.2494(2) 0.8699(2) 0.0393(13) Uani 1 1 d . . .
F1B F 0.5334(2) 0.2402(2) 0.82664(12) 0.0980(14) Uani 1 1 d . . .
F2B F 0.46717(16) 0.25729(18) 0.88329(13) 0.0882(13) Uani 1 1 d . . .
F3B F 0.56867(16) 0.20238(13) 0.89347(12) 0.0675(10) Uani 1 1 d . . .
F4B F 0.57066(17) 0.30200(13) 0.87956(11) 0.0626(9) Uani 1 1 d . . .
B1C B 0.2652(3) 0.1634(3) 0.1091(2) 0.0456(15) Uani 1 1 d . . .
F1C F 0.32256(18) 0.18395(17) 0.13458(12) 0.0830(12) Uani 1 1 d . . .
F2C F 0.28211(15) 0.10860(15) 0.09003(11) 0.0697(10) Uani 1 1 d . . .
F3C F 0.20921(17) 0.15330(15) 0.13517(11) 0.0661(9) Uani 1 1 d . . .
F4C F 0.24520(18) 0.20569(16) 0.07789(11) 0.0701(9) Uani 1 1 d . . .
B1D B 0.2860(4) 0.1287(3) 0.6341(2) 0.0544(18) Uani 1 1 d . . .
F1D F 0.3453(3) 0.1278(2) 0.66089(18) 0.159(3) Uani 1 1 d . . .
F2D F 0.2869(2) 0.17957(17) 0.60822(13) 0.0855(12) Uani 1 1 d . . .
F3D F 0.28096(16) 0.07639(13) 0.60849(9) 0.0544(8) Uani 1 1 d . . .
F4D F 0.2277(3) 0.1327(2) 0.65611(16) 0.138(2) Uani 1 1 d . . .
Cl1S Cl 0.57088(13) 0.31043(9) 0.18746(7) 0.0406(6) Uani 0.610(4) 1 d PDU A 1
Cl2S Cl 0.45574(12) 0.22271(13) 0.18202(9) 0.0577(8) Uani 0.610(4) 1 d PDU A 1
C1S C 0.5342(2) 0.2459(2) 0.20905(19) 0.0373(18) Uani 0.610(4) 1 d PDU A 1
H1SA H 0.5258 0.2542 0.2397 0.045 Uiso 0.610(4) 1 calc PR A 1
H1SB H 0.5685 0.2117 0.2087 0.045 Uiso 0.610(4) 1 calc PR A 1
Cl1' Cl 0.4843(3) 0.1942(3) 0.22649(19) 0.117(3) Uani 0.390(4) 1 d PDU A 2
Cl2' Cl 0.5215(5) 0.2937(4) 0.1714(4) 0.187(5) Uani 0.390(4) 1 d PDU A 2
C1S' C 0.4939(13) 0.2186(6) 0.1743(2) 0.117(7) Uani 0.390(4) 1 d PDU A 2
H1SC H 0.4482 0.2142 0.1571 0.140 Uiso 0.390(4) 1 calc PR A 2
H1SD H 0.5285 0.1918 0.1612 0.140 Uiso 0.390(4) 1 calc PR A 2
Cl1T Cl 0.51128(10) 0.17490(12) 0.72806(7) 0.1096(8) Uani 1 1 d . . .
Cl2T Cl 0.51461(15) 0.27772(11) 0.66747(11) 0.1521(12) Uani 1 1 d . . .
C1T C 0.4973(5) 0.1994(3) 0.6761(2) 0.112(3) Uani 1 1 d . . .
H1TA H 0.4475 0.1911 0.6661 0.135 Uiso 1 1 calc R . .
H1TB H 0.5272 0.1748 0.6578 0.135 Uiso 1 1 calc R . .
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
Cr1A C6A 2.004(4) . ?
Cr1A C3A 2.009(4) . ?
Cr1A C2A 2.010(4) . ?
Cr1A C5A 2.013(4) . ?
Cr1A C4A 2.035(4) . ?
Cr1A C1A 2.043(4) . ?
Fe1A C10A 2.013(4) . ?
Fe1A C14A 2.039(4) . ?
Fe1A C16A 2.039(4) . ?
Fe1A C11A 2.043(4) . ?
Fe1A C17A 2.043(4) . ?
Fe1A C12A 2.045(4) . ?
Fe1A C18A 2.045(4) . ?
Fe1A C13A 2.047(4) . ?
Fe1A C15A 2.048(4) . ?
Fe1A C19A 2.052(4) . ?
Fe2A C20A 2.002(4) . ?
Fe2A C29A 2.030(4) . ?
Fe2A C21A 2.037(4) . ?
Fe2A C23A 2.040(4) . ?
Fe2A C24A 2.040(4) . ?
Fe2A C27A 2.041(4) . ?
Fe2A C28A 2.043(4) . ?
Fe2A C22A 2.045(4) . ?
Fe2A C26A 2.046(4) . ?
Fe2A C25A 2.049(4) . ?
Fe3A C30A 2.000(4) . ?
Fe3A C34A 2.028(4) . ?
Fe3A C35A 2.031(4) . ?
Fe3A C36A 2.031(5) . ?
Fe3A C37A 2.033(4) . ?
Fe3A C38A 2.041(5) . ?
Fe3A C33A 2.041(4) . ?
Fe3A C31A 2.043(4) . ?
Fe3A C32A 2.047(4) . ?
Fe3A C39A 2.051(5) . ?
Fe4A C40A 2.015(4) . ?
Fe4A C41A 2.038(4) . ?
Fe4A C48A 2.044(4) . ?
Fe4A C45A 2.048(4) . ?
Fe4A C44A 2.050(4) . ?
Fe4A C47A 2.051(4) . ?
Fe4A C49A 2.051(3) . ?
Fe4A C42A 2.052(4) . ?
Fe4A C46A 2.053(4) . ?
Fe4A C43A 2.053(4) . ?
Fe5A C50A 1.999(4) . ?
Fe5A C58A 2.019(4) . ?
Fe5A C53A 2.028(5) . ?
Fe5A C59A 2.031(4) . ?
Fe5A C57A 2.033(4) . ?
Fe5A C54A 2.039(5) . ?
Fe5A C55A 2.040(4) . ?
Fe5A C52A 2.041(5) . ?
Fe5A C51A 2.044(5) . ?
Fe5A C56A 2.050(4) . ?
Fe6A C60A 2.005(4) . ?
Fe6A C66A 2.038(4) . ?
Fe6A C65A 2.044(4) . ?
Fe6A C68A 2.045(4) . ?
Fe6A C67A 2.047(4) . ?
Fe6A C64A 2.048(4) . ?
Fe6A C61A 2.051(4) . ?
Fe6A C69A 2.059(4) . ?
Fe6A C62A 2.060(4) . ?
Fe6A C63A 2.064(4) . ?
N1A C1A 1.158(5) . ?
N1A C10A 1.393(5) . ?
N2A C2A 1.149(5) . ?
N2A C20A 1.392(5) . ?
N3A C3A 1.155(4) . ?
N3A C30A 1.394(5) . ?
N4A C4A 1.154(4) . ?
N4A C40A 1.395(5) . ?
N5A C5A 1.151(5) . ?
N5A C50A 1.396(5) . ?
N6A C6A 1.151(5) . ?
N6A C60A 1.392(5) . ?
C10A C14A 1.416(6) . ?
C10A C11A 1.430(6) . ?
C11A C12A 1.415(6) . ?
C11A H11A 1.0000 . ?
C12A C13A 1.416(7) . ?
C12A H12A 1.0000 . ?
C13A C14A 1.421(6) . ?
C13A H13A 1.0000 . ?
C14A H14A 1.0000 . ?
C15A C19A 1.417(6) . ?
C15A C16A 1.421(6) . ?
C15A H15A 1.0000 . ?
C16A C17A 1.419(6) . ?
C16A H16A 1.0000 . ?
C17A C18A 1.431(6) . ?
C17A H17A 1.0000 . ?
C18A C19A 1.424(6) . ?
C18A H18A 1.0000 . ?
C19A H19A 1.0000 . ?
C20A C24A 1.424(5) . ?
C20A C21A 1.425(5) . ?
C21A C22A 1.417(5) . ?
C21A H21A 1.0000 . ?
C22A C23A 1.421(6) . ?
C22A H22A 1.0000 . ?
C23A C24A 1.419(5) . ?
C23A H23A 1.0000 . ?
C24A H24A 1.0000 . ?
C25A C29A 1.414(6) . ?
C25A C26A 1.424(6) . ?
C25A H25A 1.0000 . ?
C26A C27A 1.405(6) . ?
C26A H26A 1.0000 . ?
C27A C28A 1.415(6) . ?
C27A H27A 1.0000 . ?
C28A C29A 1.415(6) . ?
C28A H28A 1.0000 . ?
C29A H29A 1.0000 . ?
C30A C31A 1.417(5) . ?
C30A C34A 1.434(5) . ?
C31A C32A 1.422(6) . ?
C31A H31A 1.0000 . ?
C32A C33A 1.419(6) . ?
C32A H32A 1.0000 . ?
C33A C34A 1.415(6) . ?
C33A H33A 1.0000 . ?
C34A H34A 1.0000 . ?
C35A C36A 1.404(7) . ?
C35A C39A 1.424(7) . ?
C35A H35A 1.0000 . ?
C36A C37A 1.425(6) . ?
C36A H36A 1.0000 . ?
C37A C38A 1.413(7) . ?
C37A H37A 1.0000 . ?
C38A C39A 1.426(6) . ?
C38A H38A 1.0000 . ?
C39A H39A 1.0000 . ?
C40A C41A 1.421(5) . ?
C40A C44A 1.430(5) . ?
C41A C42A 1.414(5) . ?
C41A H41A 1.0000 . ?
C42A C43A 1.402(6) . ?
C42A H42A 1.0000 . ?
C43A C44A 1.415(5) . ?
C43A H43A 1.0000 . ?
C44A H44A 1.0000 . ?
C45A C49A 1.417(5) . ?
C45A C46A 1.420(5) . ?
C45A H45A 1.0000 . ?
C46A C47A 1.421(6) . ?
C46A H46A 1.0000 . ?
C47A C48A 1.403(5) . ?
C47A H47A 1.0000 . ?
C48A C49A 1.429(5) . ?
C48A H48A 1.0000 . ?
C49A H49A 1.0000 . ?
C50A C54A 1.412(7) . ?
C50A C51A 1.434(7) . ?
C51A C52A 1.426(8) . ?
C51A H51A 1.0000 . ?
C52A C53A 1.391(9) . ?
C52A H52A 1.0000 . ?
C53A C54A 1.415(7) . ?
C53A H53A 1.0000 . ?
C54A H54A 1.0000 . ?
C55A C59A 1.400(6) . ?
C55A C56A 1.426(6) . ?
C55A H55A 1.0000 . ?
C56A C57A 1.411(6) . ?
C56A H56A 1.0000 . ?
C57A C58A 1.406(6) . ?
C57A H57A 1.0000 . ?
C58A C59A 1.418(6) . ?
C58A H58A 1.0000 . ?
C59A H59A 1.0000 . ?
C60A C64A 1.427(5) . ?
C60A C61A 1.431(5) . ?
C61A C62A 1.411(5) . ?
C61A H61A 1.0000 . ?
C62A C63A 1.418(6) . ?
C62A H62A 1.0000 . ?
C63A C64A 1.421(5) . ?
C63A H63A 1.0000 . ?
C64A H64A 1.0000 . ?
C65A C69A 1.417(6) . ?
C65A C66A 1.420(5) . ?
C65A H65A 1.0000 . ?
C66A C67A 1.420(5) . ?
C66A H66A 1.0000 . ?
C67A C68A 1.417(5) . ?
C67A H67A 1.0000 . ?
C68A C69A 1.421(5) . ?
C68A H68A 1.0000 . ?
C69A H69A 1.0000 . ?
Cr1B C2B 1.995(4) . ?
Cr1B C5B 2.009(4) . ?
Cr1B C3B 2.014(4) . ?
Cr1B C6B 2.023(4) . ?
Cr1B C4B 2.032(4) . ?
Cr1B C1B 2.050(4) . ?
Fe1B C10B 1.994(4) . ?
Fe1B C15B 2.013(4) . ?
Fe1B C16B 2.025(4) . ?
Fe1B C11B 2.038(4) . ?
Fe1B C14B 2.042(4) . ?
Fe1B C19B 2.049(4) . ?
Fe1B C17B 2.056(4) . ?
Fe1B C12B 2.057(4) . ?
Fe1B C13B 2.063(4) . ?
Fe1B C18B 2.064(4) . ?
Fe2B C20B 2.005(4) . ?
Fe2B C24B 2.042(4) . ?
Fe2B C29B 2.044(4) . ?
Fe2B C21B 2.046(4) . ?
Fe2B C25B 2.046(4) . ?
Fe2B C28B 2.047(4) . ?
Fe2B C27B 2.053(4) . ?
Fe2B C26B 2.058(4) . ?
Fe2B C23B 2.061(4) . ?
Fe2B C22B 2.065(4) . ?
Fe3B C30B 1.999(4) . ?
Fe3B C31B 2.029(4) . ?
Fe3B C36B 2.035(4) . ?
Fe3B C34B 2.037(4) . ?
Fe3B C35B 2.044(4) . ?
Fe3B C37B 2.045(4) . ?
Fe3B C38B 2.047(4) . ?
Fe3B C32B 2.049(4) . ?
Fe3B C39B 2.050(4) . ?
Fe3B C33B 2.051(4) . ?
Fe4B C40B 2.024(4) . ?
Fe4B C44B 2.037(4) . ?
Fe4B C47B 2.046(4) . ?
Fe4B C43B 2.048(4) . ?
Fe4B C45B 2.050(4) . ?
Fe4B C46B 2.051(4) . ?
Fe4B C48B 2.052(4) . ?
Fe4B C42B 2.054(4) . ?
Fe4B C41B 2.056(4) . ?
Fe4B C49B 2.057(4) . ?
Fe5B C50B 1.991(4) . ?
Fe5B C57B 2.020(4) . ?
Fe5B C56B 2.023(5) . ?
Fe5B C51B 2.029(4) . ?
Fe5B C55B 2.029(4) . ?
Fe5B C54B 2.034(4) . ?
Fe5B C58B 2.043(4) . ?
Fe5B C52B 2.046(4) . ?
Fe5B C53B 2.047(4) . ?
Fe5B C59B 2.047(5) . ?
Fe6B C60B 1.995(4) . ?
Fe6B C64B 2.007(5) . ?
Fe6B C65B 2.021(4) . ?
Fe6B C67B 2.023(4) . ?
Fe6B C68B 2.025(4) . ?
Fe6B C69B 2.028(4) . ?
Fe6B C63B 2.033(4) . ?
Fe6B C66B 2.035(5) . ?
Fe6B C62B 2.075(5) . ?
Fe6B C61B 2.081(5) . ?
N1B C1B 1.146(5) . ?
N1B C10B 1.403(5) . ?
N2B C2B 1.155(5) . ?
N2B C20B 1.383(5) . ?
N3B C3B 1.143(5) . ?
N3B C30B 1.389(5) . ?
N4B C4B 1.149(5) . ?
N4B C40B 1.392(5) . ?
N5B C5B 1.153(4) . ?
N5B C50B 1.394(4) . ?
N6B C6B 1.145(5) . ?
N6B C60B 1.396(5) . ?
C10B C11B 1.428(5) . ?
C10B C14B 1.435(5) . ?
C11B C12B 1.417(6) . ?
C11B H11B 1.0000 . ?
C12B C13B 1.422(6) . ?
C12B H12B 1.0000 . ?
C13B C14B 1.418(6) . ?
C13B H13B 1.0000 . ?
C14B H14B 1.0000 . ?
C15B C19B 1.406(6) . ?
C15B C16B 1.426(6) . ?
C15B H15B 1.0000 . ?
C16B C17B 1.405(6) . ?
C16B H16B 1.0000 . ?
C17B C18B 1.410(6) . ?
C17B H17B 1.0000 . ?
C18B C19B 1.412(6) . ?
C18B H18B 1.0000 . ?
C19B H19B 1.0000 . ?
C20B C21B 1.425(5) . ?
C20B C24B 1.428(5) . ?
C21B C22B 1.418(5) . ?
C21B H21B 1.0000 . ?
C22B C23B 1.414(6) . ?
C22B H22B 1.0000 . ?
C23B C24B 1.413(6) . ?
C23B H23B 1.0000 . ?
C24B H24B 1.0000 . ?
C25B C26B 1.424(6) . ?
C25B C29B 1.428(5) . ?
C25B H25B 1.0000 . ?
C26B C27B 1.413(5) . ?
C26B H26B 1.0000 . ?
C27B C28B 1.417(6) . ?
C27B H27B 1.0000 . ?
C28B C29B 1.425(6) . ?
C28B H28B 1.0000 . ?
C29B H29B 1.0000 . ?
C30B C34B 1.423(6) . ?
C30B C31B 1.424(5) . ?
C31B C32B 1.416(5) . ?
C31B H31B 1.0000 . ?
C32B C33B 1.419(6) . ?
C32B H32B 1.0000 . ?
C33B C34B 1.423(5) . ?
C33B H33B 1.0000 . ?
C34B H34B 1.0000 . ?
C35B C36B 1.410(6) . ?
C35B C39B 1.412(6) . ?
C35B H35B 1.0000 . ?
C36B C37B 1.425(6) . ?
C36B H36B 1.0000 . ?
C37B C38B 1.412(6) . ?
C37B H37B 1.0000 . ?
C38B C39B 1.427(6) . ?
C38B H38B 1.0000 . ?
C39B H39B 1.0000 . ?
C40B C41B 1.428(5) . ?
C40B C44B 1.432(5) . ?
C41B C42B 1.417(5) . ?
C41B H41B 1.0000 . ?
C42B C43B 1.412(6) . ?
C42B H42B 1.0000 . ?
C43B C44B 1.418(5) . ?
C43B H43B 1.0000 . ?
C44B H44B 1.0000 . ?
C45B C46B 1.413(5) . ?
C45B C49B 1.421(6) . ?
C45B H45B 1.0000 . ?
C46B C47B 1.413(5) . ?
C46B H46B 1.0000 . ?
C47B C48B 1.415(5) . ?
C47B H47B 1.0000 . ?
C48B C49B 1.419(6) . ?
C48B H48B 1.0000 . ?
C49B H49B 1.0000 . ?
C50B C54B 1.409(5) . ?
C50B C51B 1.422(5) . ?
C51B C52B 1.416(5) . ?
C51B H51B 1.0000 . ?
C52B C53B 1.419(6) . ?
C52B H52B 1.0000 . ?
C53B C54B 1.420(5) . ?
C53B H53B 1.0000 . ?
C54B H54B 1.0000 . ?
C55B C56B 1.398(8) . ?
C55B C59B 1.410(8) . ?
C55B H55B 1.0000 . ?
C56B C57B 1.435(7) . ?
C56B H56B 1.0000 . ?
C57B C58B 1.398(7) . ?
C57B H57B 1.0000 . ?
C58B C59B 1.413(7) . ?
C58B H58B 1.0000 . ?
C59B H59B 1.0000 . ?
C60B C64B 1.394(7) . ?
C60B C61B 1.475(7) . ?
C61B C62B 1.431(7) . ?
C61B H61B 1.0000 . ?
C62B C63B 1.405(8) . ?
C62B H62B 1.0000 . ?
C63B C64B 1.455(7) . ?
C63B H63B 1.0000 . ?
C64B H64B 1.0000 . ?
C65B C69B 1.395(6) . ?
C65B C66B 1.401(6) . ?
C65B H65B 1.0000 . ?
C66B C67B 1.411(6) . ?
C66B H66B 1.0000 . ?
C67B C68B 1.397(6) . ?
C67B H67B 1.0000 . ?
C68B C69B 1.411(6) . ?
C68B H68B 1.0000 . ?
C69B H69B 1.0000 . ?
B1A F4A 1.362(6) . ?
B1A F3A 1.365(6) . ?
B1A F1A 1.390(7) . ?
B1A F2A 1.401(7) . ?
B1B F4B 1.343(6) . ?
B1B F1B 1.350(7) . ?
B1B F3B 1.378(6) . ?
B1B F2B 1.412(7) . ?
B1C F4C 1.365(7) . ?
B1C F1C 1.372(6) . ?
B1C F2C 1.380(6) . ?
B1C F3C 1.402(7) . ?
B1D F1D 1.347(7) . ?
B1D F4D 1.350(8) . ?
B1D F2D 1.367(8) . ?
B1D F3D 1.386(6) . ?
Cl1S C1S 1.726(3) . ?
Cl2S C1S 1.728(3) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
Cl1' C1S' 1.721(3) . ?
Cl2' C1S' 1.721(3) . ?
C1S' H1SC 0.9900 . ?
C1S' H1SD 0.9900 . ?
Cl1T C1T 1.695(7) . ?
Cl2T C1T 1.760(7) . ?
C1T H1TA 0.9900 . ?
C1T H1TB 0.9900 . ?
