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#$Date: 2016-03-21 06:27:27 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178511 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/14/4061433.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_4061433
loop_
_publ_author_name
' Noriyoshi Nagahora '
' Takahiro Sasamori '
' Nobuhiro Takeda '
' Norihiro Tokitoh '
_publ_section_title
;
Synthesis and Structure of a Stable 1,3-Dihydrotriphosphane
;
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om0501069
_journal_year                    2005
_chemical_formula_moiety         'C64 H127 Fe P3 Si12'
_chemical_formula_sum            'C64 H127 Fe P3 Si12'
_chemical_formula_weight         1382.50
_chemical_name_common            triphosphane
_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                 103.146(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.626(4)
_cell_length_b                   22.035(5)
_cell_length_c                   22.441(5)
_cell_measurement_temperature    103(2)
_cell_volume                     8487(3)
_diffrn_ambient_temperature      103(2)
_exptl_crystal_density_diffrn    1.082
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4061433
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
P1 P 0.58240(4) 0.12592(4) 0.31697(4) 0.02014(18) Uani 1 1 d . . .
P2 P 0.63368(6) 0.19346(4) 0.26321(5) 0.0314(2) Uani 1 1 d . . .
P3 P 0.47609(5) 0.10650(4) 0.24409(4) 0.0264(2) Uani 1 1 d . . .
C1 C 0.54343(18) 0.18202(15) 0.36301(14) 0.0247(7) Uani 1 1 d . . .
C2 C 0.5307(2) 0.24611(16) 0.35444(16) 0.0305(8) Uani 1 1 d . . .
H1 H 0.5402 0.2693 0.3212 0.037 Uiso 1 1 calc R . .
C3 C 0.5015(2) 0.26899(17) 0.40393(17) 0.0364(9) Uani 1 1 d . . .
H2 H 0.4880 0.3100 0.4097 0.044 Uiso 1 1 calc R . .
C4 C 0.4960(2) 0.21965(18) 0.44330(17) 0.0392(9) Uani 1 1 d . . .
H3 H 0.4782 0.2220 0.4801 0.047 Uiso 1 1 calc R . .
C5 C 0.5215(2) 0.16600(17) 0.41854(16) 0.0334(8) Uani 1 1 d . . .
H4 H 0.5237 0.1265 0.4358 0.040 Uiso 1 1 calc R . .
Fe1 Fe 0.60692(3) 0.22891(2) 0.43554(2) 0.02703(12) Uani 1 1 d . . .
C6 C 0.7057(2) 0.2800(2) 0.4437(2) 0.0514(11) Uani 1 1 d . . .
H5 H 0.7135 0.3108 0.4161 0.062 Uiso 1 1 calc R . .
C7 C 0.6740(2) 0.28737(19) 0.4961(2) 0.0484(11) Uani 1 1 d . . .
H6 H 0.6571 0.3246 0.5101 0.058 Uiso 1 1 calc R . .
C8 C 0.6721(3) 0.2306(2) 0.52350(18) 0.0534(12) Uani 1 1 d . . .
H7 H 0.6533 0.2225 0.5592 0.064 Uiso 1 1 calc R . .
C9 C 0.7026(3) 0.1878(2) 0.48927(19) 0.0562(12) Uani 1 1 d . . .
H8 H 0.7080 0.1456 0.4977 0.067 Uiso 1 1 calc R . .
C10 C 0.7235(2) 0.2176(2) 0.4409(2) 0.0485(11) Uani 1 1 d . . .
H9 H 0.7461 0.1991 0.4108 0.058 Uiso 1 1 calc R . .
C11 C 0.69038(17) 0.15368(14) 0.21567(14) 0.0191(6) Uani 1 1 d . . .
C12 C 0.76241(17) 0.12591(13) 0.24311(14) 0.0185(6) Uani 1 1 d . . .
C13 C 0.80896(17) 0.10258(14) 0.20600(14) 0.0201(7) Uani 1 1 d . . .
H10 H 0.8565 0.0833 0.2250 0.024 Uiso 1 1 calc R . .
C14 C 0.78907(18) 0.10620(14) 0.14267(14) 0.0220(7) Uani 1 1 d . . .
C15 C 0.71881(19) 0.13475(15) 0.11617(14) 0.0247(7) Uani 1 1 d . . .
H11 H 0.7043 0.1384 0.0729 0.030 Uiso 1 1 calc R . .
C16 C 0.66901(18) 0.15815(14) 0.15084(14) 0.0218(7) Uani 1 1 d . . .
C17 C 0.79334(17) 0.12030(14) 0.31178(14) 0.0211(7) Uani 1 1 d . . .
H12 H 0.7507 0.1363 0.3301 0.025 Uiso 1 1 calc R . .
C18 C 0.84422(19) 0.08139(15) 0.10517(15) 0.0268(7) Uani 1 1 d . . .
H13 H 0.8907 0.0685 0.1372 0.032 Uiso 1 1 calc R . .
C19 C 0.59644(19) 0.19180(16) 0.11651(14) 0.0274(8) Uani 1 1 d . . .
H14 H 0.5645 0.1964 0.1478 0.033 Uiso 1 1 calc R . .
Si1 Si 0.80538(5) 0.03770(4) 0.33672(4) 0.0257(2) Uani 1 1 d . . .
Si2 Si 0.87874(5) 0.17337(4) 0.34010(5) 0.0294(2) Uani 1 1 d . . .
Si3 Si 0.80840(7) 0.00804(5) 0.06556(5) 0.0419(3) Uani 1 1 d . . .
Si4 Si 0.88497(7) 0.14275(5) 0.06220(5) 0.0401(3) Uani 1 1 d . . .
Si5 Si 0.53040(6) 0.14749(6) 0.05285(4) 0.0382(3) Uani 1 1 d . . .
Si6 Si 0.62290(7) 0.27310(5) 0.10082(5) 0.0399(3) Uani 1 1 d . . .
C20 C 0.9038(2) 0.00488(18) 0.33815(19) 0.0421(10) Uani 1 1 d . . .
H15 H 0.9053 -0.0375 0.3515 0.063 Uiso 1 1 calc R . .
H16 H 0.9437 0.0281 0.3666 0.063 Uiso 1 1 calc R . .
H17 H 0.9140 0.0069 0.2970 0.063 Uiso 1 1 calc R . .
C21 C 0.7869(2) 0.03163(19) 0.41519(16) 0.0406(9) Uani 1 1 d . . .
H18 H 0.7342 0.0460 0.4146 0.061 Uiso 1 1 calc R . .
H19 H 0.8249 0.0565 0.4436 0.061 Uiso 1 1 calc R . .
H20 H 0.7921 -0.0108 0.4285 0.061 Uiso 1 1 calc R . .
C22 C 0.7310(2) -0.00772(17) 0.28319(17) 0.0383(9) Uani 1 1 d . . .
H21 H 0.7376 -0.0508 0.2942 0.057 Uiso 1 1 calc R . .
H22 H 0.7374 -0.0020 0.2413 0.057 Uiso 1 1 calc R . .
H23 H 0.6788 0.0056 0.2859 0.057 Uiso 1 1 calc R . .
C23 C 0.9192(2) 0.1631(2) 0.42403(18) 0.0479(11) Uani 1 1 d . . .
H24 H 0.9396 0.1218 0.4319 0.072 Uiso 1 1 calc R . .
H25 H 0.8778 0.1698 0.4461 0.072 Uiso 1 1 calc R . .
H26 H 0.9612 0.1924 0.4382 0.072 Uiso 1 1 calc R . .
C24 C 0.8470(2) 0.25401(17) 0.3251(2) 0.0468(11) Uani 1 1 d . . .
H27 H 0.8921 0.2809 0.3379 0.070 Uiso 1 1 calc R . .
H28 H 0.8077 0.2638 0.3482 0.070 Uiso 1 1 calc R . .
H29 H 0.8248 0.2595 0.2813 0.070 Uiso 1 1 calc R . .
C25 C 0.9607(2) 0.16114(18) 0.30153(19) 0.0425(10) Uani 1 1 d . . .
H30 H 0.9431 0.1702 0.2578 0.064 Uiso 1 1 calc R . .
H31 H 0.9779 0.1188 0.3068 0.064 Uiso 1 1 calc R . .
H32 H 1.0041 0.1880 0.3197 0.064 Uiso 1 1 calc R . .
C26 C 0.8875(3) -0.0271(2) 0.0346(3) 0.090(2) Uani 1 1 d . . .
H33 H 0.8956 -0.0033 -0.0003 0.135 Uiso 1 1 calc R . .
H34 H 0.8727 -0.0687 0.0213 0.135 Uiso 1 1 calc R . .
H35 H 0.9357 -0.0279 0.0666 0.135 Uiso 1 1 calc R . .
C27 C 0.7809(5) -0.0435(2) 0.1220(3) 0.104(2) Uani 1 1 d . . .
H36 H 0.7409 -0.0241 0.1395 0.156 Uiso 1 1 calc R . .
H37 H 0.8268 -0.0523 0.1546 0.156 Uiso 1 1 calc R . .
H38 H 0.7603 -0.0814 0.1017 0.156 Uiso 1 1 calc R . .
C28 C 0.7210(3) 0.0171(3) 0.0017(2) 0.0862(19) Uani 1 1 d . . .
H39 H 0.7344 0.0418 -0.0307 0.129 Uiso 1 1 calc R . .
H40 H 0.6795 0.0372 0.0169 0.129 Uiso 1 1 calc R . .
H41 H 0.7030 -0.0229 -0.0147 0.129 Uiso 1 1 calc R . .
C29 C 0.9809(2) 0.1186(2) 0.0482(2) 0.0571(12) Uani 1 1 d . . .
H42 H 0.9730 0.0854 0.0184 0.086 Uiso 1 1 calc R . .
H43 H 1.0147 0.1048 0.0868 0.086 Uiso 1 1 calc R . .
H44 H 1.0054 0.1530 0.0322 0.086 Uiso 1 1 calc R . .
C30 C 0.9020(3) 0.2128(2) 0.1102(3) 0.0792(18) Uani 1 1 d . . .
H45 H 0.9177 0.2460 0.0866 0.119 Uiso 1 1 calc R . .
H46 H 0.9433 0.2051 0.1468 0.119 Uiso 1 1 calc R . .
H47 H 0.8539 0.2239 0.1225 0.119 Uiso 1 1 calc R . .
C31 C 0.8200(3) 0.1609(2) -0.0137(2) 0.0640(14) Uani 1 1 d . . .
H48 H 0.8413 0.1955 -0.0319 0.096 Uiso 1 1 calc R . .
H49 H 0.7679 0.1711 -0.0082 0.096 Uiso 1 1 calc R . .
H50 H 0.8166 0.1256 -0.0407 0.096 Uiso 1 1 calc R . .
C32 C 0.5295(3) 0.06650(19) 0.07618(19) 0.0516(11) Uani 1 1 d . . .
H51 H 0.5146 0.0638 0.1156 0.077 Uiso 1 1 calc R . .
H52 H 0.5815 0.0490 0.0801 0.077 Uiso 1 1 calc R . .
H53 H 0.4918 0.0440 0.0452 0.077 Uiso 1 1 calc R . .
C33 C 0.4294(2) 0.1786(2) 0.0409(2) 0.0560(12) Uani 1 1 d . . .
H54 H 0.4285 0.2204 0.0258 0.084 Uiso 1 1 calc R . .
H55 H 0.4129 0.1781 0.0797 0.084 Uiso 1 1 calc R . .
H56 H 0.3937 0.1536 0.0108 0.084 Uiso 1 1 calc R . .
C34 C 0.5563(3) 0.1512(3) -0.02331(18) 0.0692(16) Uani 1 1 d . . .
H57 H 0.5264 0.1207 -0.0506 0.104 Uiso 1 1 calc R . .
H58 H 0.6121 0.1433 -0.0182 0.104 Uiso 1 1 calc R . .
H59 H 0.5439 0.1917 -0.0410 0.104 Uiso 1 1 calc R . .
C35 C 0.6974(3) 0.3033(2) 0.1663(2) 0.0602(13) Uani 1 1 d . . .
H60 H 0.7130 0.3441 0.1564 0.090 Uiso 1 1 calc R . .
H61 H 0.7430 0.2765 0.1743 0.090 Uiso 1 1 calc R . .
H62 H 0.6756 0.3052 0.2027 0.090 Uiso 1 1 calc R . .
C36 C 0.5345(3) 0.3216(2) 0.0916(2) 0.0694(15) Uani 1 1 d . . .
H63 H 0.5151 0.3202 0.1292 0.104 Uiso 1 1 calc R . .
H64 H 0.4941 0.3065 0.0573 0.104 Uiso 1 1 calc R . .
H65 H 0.5477 0.3635 0.0834 0.104 Uiso 1 1 calc R . .
C37 C 0.6654(4) 0.2811(2) 0.0321(3) 0.099(2) Uani 1 1 d . . .
H66 H 0.6825 0.3231 0.0291 0.149 Uiso 1 1 calc R . .
H67 H 0.6259 0.2707 -0.0048 0.149 Uiso 1 1 calc R . .
H68 H 0.7101 0.2537 0.0360 0.149 Uiso 1 1 calc R . .
C38 C 0.40449(16) 0.06337(13) 0.27576(13) 0.0173(6) Uani 1 1 d . . .
C39 C 0.33249(17) 0.09187(13) 0.27753(14) 0.0186(6) Uani 1 1 d . . .
C40 C 0.27016(17) 0.05639(13) 0.28585(14) 0.0199(7) Uani 1 1 d . . .
H69 H 0.2224 0.0758 0.2868 0.024 Uiso 1 1 calc R . .
C41 C 0.27514(16) -0.00647(13) 0.29275(13) 0.0174(6) Uani 1 1 d . . .
C42 C 0.34664(17) -0.03320(13) 0.29307(14) 0.0183(6) Uani 1 1 d . . .
H70 H 0.3516 -0.0759 0.2986 0.022 Uiso 1 1 calc R . .
C43 C 0.41171(16) -0.00024(13) 0.28564(13) 0.0174(6) Uani 1 1 d . . .
C44 C 0.31801(18) 0.15981(13) 0.26837(15) 0.0233(7) Uani 1 1 d . . .
H71 H 0.3714 0.1780 0.2763 0.028 Uiso 1 1 calc R . .
C45 C 0.20681(16) -0.04399(13) 0.30270(14) 0.0181(6) Uani 1 1 d . . .
H72 H 0.2260 -0.0867 0.3033 0.022 Uiso 1 1 calc R . .
C46 C 0.48583(17) -0.03565(13) 0.28730(14) 0.0187(6) Uani 1 1 d . . .
H73 H 0.5255 -0.0042 0.2839 0.022 Uiso 1 1 calc R . .
Si7 Si 0.27431(5) 0.17785(4) 0.18488(5) 0.0292(2) Uani 1 1 d . . .
Si8 Si 0.27082(5) 0.19687(4) 0.32724(5) 0.0281(2) Uani 1 1 d . . .
Si9 Si 0.12038(5) -0.04227(4) 0.23449(4) 0.0218(2) Uani 1 1 d . . .
Si10 Si 0.19313(5) -0.03179(4) 0.38330(4) 0.0224(2) Uani 1 1 d . . .
Si11 Si 0.47599(5) -0.08392(4) 0.21561(5) 0.0277(2) Uani 1 1 d . . .
Si12 Si 0.52443(5) -0.07250(4) 0.36480(4) 0.0269(2) Uani 1 1 d . . .
C47 C 0.3234(2) 0.24746(16) 0.16372(18) 0.0394(9) Uani 1 1 d . . .
H74 H 0.3800 0.2417 0.1746 0.059 Uiso 1 1 calc R . .
H75 H 0.3095 0.2825 0.1859 0.059 Uiso 1 1 calc R . .
H76 H 0.3063 0.2546 0.1196 0.059 Uiso 1 1 calc R . .
C48 C 0.2878(2) 0.11302(17) 0.13482(17) 0.0418(10) Uani 1 1 d . . .
H77 H 0.2684 0.1244 0.0918 0.063 Uiso 1 1 calc R . .
H78 H 0.2588 0.0777 0.1443 0.063 Uiso 1 1 calc R . .
H79 H 0.3433 0.1029 0.1421 0.063 Uiso 1 1 calc R . .
C49 C 0.1669(2) 0.1930(2) 0.1692(2) 0.0556(12) Uani 1 1 d . . .
H80 H 0.1452 0.1926 0.1250 0.083 Uiso 1 1 calc R . .
H81 H 0.1578 0.2328 0.1859 0.083 Uiso 1 1 calc R . .
H82 H 0.1416 0.1615 0.1887 0.083 Uiso 1 1 calc R . .
C50 C 0.2916(2) 0.28016(15) 0.32431(18) 0.0362(9) Uani 1 1 d . . .
H83 H 0.2675 0.3017 0.3535 0.054 Uiso 1 1 calc R . .
H84 H 0.2700 0.2955 0.2829 0.054 Uiso 1 1 calc R . .
H85 H 0.3480 0.2868 0.3350 0.054 Uiso 1 1 calc R . .
C51 C 0.3122(2) 0.16365(17) 0.40406(17) 0.0373(9) Uani 1 1 d . . .
H86 H 0.3687 0.1590 0.4097 0.056 Uiso 1 1 calc R . .
H87 H 0.2886 0.1238 0.4071 0.056 Uiso 1 1 calc R . .
H88 H 0.3011 0.1906 0.4358 0.056 Uiso 1 1 calc R . .
C52 C 0.16235(19) 0.19108(16) 0.31615(19) 0.0381(9) Uani 1 1 d . . .
H89 H 0.1464 0.1486 0.3095 0.057 Uiso 1 1 calc R . .
H90 H 0.1370 0.2152 0.2805 0.057 Uiso 1 1 calc R . .
H91 H 0.1470 0.2064 0.3527 0.057 Uiso 1 1 calc R . .
C53 C 0.0637(2) 0.03012(16) 0.22541(17) 0.0362(9) Uani 1 1 d . . .
H92 H 0.0967 0.0634 0.2170 0.054 Uiso 1 1 calc R . .
H93 H 0.0467 0.0388 0.2632 0.054 Uiso 1 1 calc R . .
H94 H 0.0181 0.0262 0.1913 0.054 Uiso 1 1 calc R . .
C54 C 0.1565(2) -0.05289(16) 0.16322(16) 0.0327(8) Uani 1 1 d . . .
H95 H 0.1121 -0.0552 0.1279 0.049 Uiso 1 1 calc R . .
H96 H 0.1867 -0.0906 0.1662 0.049 Uiso 1 1 calc R . .
H97 H 0.1898 -0.0185 0.1581 0.049 Uiso 1 1 calc R . .
C55 C 0.0515(2) -0.10527(17) 0.24077(17) 0.0371(9) Uani 1 1 d . . .
H98 H 0.0124 -0.1090 0.2022 0.056 Uiso 1 1 calc R . .
H99 H 0.0256 -0.0964 0.2741 0.056 Uiso 1 1 calc R . .
H100 H 0.0805 -0.1434 0.2494 0.056 Uiso 1 1 calc R . .
C56 C 0.1379(2) 0.03831(17) 0.39326(18) 0.0377(9) Uani 1 1 d . . .
H101 H 0.0852 0.0359 0.3671 0.057 Uiso 1 1 calc R . .
H102 H 0.1647 0.0739 0.3817 0.057 Uiso 1 1 calc R . .
H103 H 0.1346 0.0419 0.4361 0.057 Uiso 1 1 calc R . .
C57 C 0.2915(2) -0.02568(19) 0.43539(16) 0.0378(9) Uani 1 1 d . . .
H104 H 0.2861 -0.0200 0.4775 0.057 Uiso 1 1 calc R . .
H105 H 0.3192 0.0091 0.4232 0.057 Uiso 1 1 calc R . .
H106 H 0.3210 -0.0629 0.4328 0.057 Uiso 1 1 calc R . .
C58 C 0.1395(2) -0.09759(17) 0.40554(17) 0.0395(9) Uani 1 1 d . . .
H107 H 0.1370 -0.0936 0.4486 0.059 Uiso 1 1 calc R . .
H108 H 0.1666 -0.1353 0.4000 0.059 Uiso 1 1 calc R . .
H109 H 0.0865 -0.0986 0.3798 0.059 Uiso 1 1 calc R . .
C59 C 0.3972(2) -0.0520(2) 0.15360(17) 0.0451(11) Uani 1 1 d . . .
H110 H 0.4094 -0.0098 0.1458 0.068 Uiso 1 1 calc R . .
H111 H 0.3475 -0.0536 0.1662 0.068 Uiso 1 1 calc R . .
H112 H 0.3932 -0.0759 0.1162 0.068 Uiso 1 1 calc R . .
C60 C 0.56928(19) -0.08275(17) 0.19009(16) 0.0330(8) Uani 1 1 d . . .
H113 H 0.6109 -0.0998 0.2223 0.050 Uiso 1 1 calc R . .
H114 H 0.5823 -0.0408 0.1817 0.050 Uiso 1 1 calc R . .
H115 H 0.5638 -0.1070 0.1528 0.050 Uiso 1 1 calc R . .
C61 C 0.4509(2) -0.16483(17) 0.2276(2) 0.0532(12) Uani 1 1 d . . .
H116 H 0.4453 -0.1872 0.1891 0.080 Uiso 1 1 calc R . .
H117 H 0.4018 -0.1665 0.2411 0.080 Uiso 1 1 calc R . .
H118 H 0.4925 -0.1832 0.2589 0.080 Uiso 1 1 calc R . .
C62 C 0.5367(2) -0.01162(18) 0.42349(16) 0.0401(9) Uani 1 1 d . . .
H119 H 0.4862 0.0076 0.4222 0.060 Uiso 1 1 calc R . .
H120 H 0.5734 0.0189 0.4151 0.060 Uiso 1 1 calc R . .
H121 H 0.5569 -0.0292 0.4641 0.060 Uiso 1 1 calc R . .
C63 C 0.6216(2) -0.10842(18) 0.36773(19) 0.0415(10) Uani 1 1 d . . .
H122 H 0.6588 -0.0772 0.3617 0.062 Uiso 1 1 calc R . .
H123 H 0.6164 -0.1390 0.3354 0.062 Uiso 1 1 calc R . .
H124 H 0.6405 -0.1278 0.4077 0.062 Uiso 1 1 calc R . .
C64 C 0.4611(2) -0.13285(17) 0.38719(19) 0.0411(10) Uani 1 1 d . . .
H125 H 0.4882 -0.1514 0.4259 0.062 Uiso 1 1 calc R . .
H126 H 0.4499 -0.1640 0.3552 0.062 Uiso 1 1 calc R . .
H127 H 0.4122 -0.1147 0.3922 0.062 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
P1 C1 1.841(3) . ?
P1 P3 2.2305(12) . ?
P1 P2 2.2324(12) . ?
P2 C11 1.841(3) . ?
P3 C38 1.846(3) . ?
C1 C5 1.430(5) . ?
C1 C2 1.436(5) . ?
C1 Fe1 2.035(3) . ?
C2 C3 1.419(5) . ?
C2 Fe1 2.037(3) . ?
C2 H1 0.9500 . ?
C3 C4 1.418(5) . ?
C3 Fe1 2.034(4) . ?
C3 H2 0.9500 . ?
C4 C5 1.422(5) . ?
C4 Fe1 2.013(4) . ?
C4 H3 0.9500 . ?
C5 Fe1 2.018(3) . ?
C5 H4 0.9500 . ?
Fe1 C7 2.043(4) . ?
Fe1 C10 2.046(4) . ?
Fe1 C8 2.046(4) . ?
Fe1 C6 2.046(4) . ?
Fe1 C9 2.047(4) . ?
C6 C10 1.414(6) . ?
C6 C7 1.421(6) . ?
C6 H5 0.9500 . ?
C7 C8 1.398(6) . ?
C7 H6 0.9500 . ?
C8 C9 1.398(6) . ?
C8 H7 0.9500 . ?
C9 C10 1.388(6) . ?
C9 H8 0.9500 . ?
C10 H9 0.9500 . ?
C11 C12 1.418(4) . ?
C11 C16 1.421(4) . ?
C12 C13 1.394(4) . ?
C12 C17 1.518(4) . ?
C13 C14 1.387(4) . ?
C13 H10 0.9500 . ?
C14 C15 1.396(4) . ?
C14 C18 1.524(4) . ?
C15 C16 1.397(4) . ?
C15 H11 0.9500 . ?
C16 C19 1.527(4) . ?
C17 Si2 1.898(3) . ?
C17 Si1 1.902(3) . ?
C17 H12 1.0000 . ?
C18 Si3 1.883(4) . ?
C18 Si4 1.894(3) . ?
C18 H13 1.0000 . ?
C19 Si5 1.895(4) . ?
C19 Si6 1.904(4) . ?
C19 H14 1.0000 . ?
Si1 C22 1.856(4) . ?
Si1 C21 1.867(4) . ?
Si1 C20 1.873(4) . ?
Si2 C25 1.864(4) . ?
Si2 C23 1.870(4) . ?
Si2 C24 1.870(4) . ?
Si3 C27 1.845(5) . ?
Si3 C26 1.861(4) . ?
Si3 C28 1.862(5) . ?
Si4 C31 1.866(5) . ?
Si4 C29 1.866(4) . ?
Si4 C30 1.867(5) . ?
Si5 C32 1.861(4) . ?
Si5 C34 1.868(4) . ?
Si5 C33 1.870(4) . ?
Si6 C35 1.857(5) . ?
Si6 C36 1.862(4) . ?
Si6 C37 1.869(5) . ?
C20 H15 0.9800 . ?
C20 H16 0.9800 . ?
C20 H17 0.9800 . ?
C21 H18 0.9800 . ?
C21 H19 0.9800 . ?
C21 H20 0.9800 . ?
C22 H21 0.9800 . ?
C22 H22 0.9800 . ?
C22 H23 0.9800 . ?
C23 H24 0.9800 . ?
C23 H25 0.9800 . ?
C23 H26 0.9800 . ?
C24 H27 0.9800 . ?
C24 H28 0.9800 . ?
C24 H29 0.9800 . ?
C25 H30 0.9800 . ?
C25 H31 0.9800 . ?
C25 H32 0.9800 . ?
C26 H33 0.9800 . ?
C26 H34 0.9800 . ?
C26 H35 0.9800 . ?
C27 H36 0.9800 . ?
C27 H37 0.9800 . ?
C27 H38 0.9800 . ?
C28 H39 0.9800 . ?
C28 H40 0.9800 . ?
C28 H41 0.9800 . ?
C29 H42 0.9800 . ?
C29 H43 0.9800 . ?
C29 H44 0.9800 . ?
C30 H45 0.9800 . ?
C30 H46 0.9800 . ?
C30 H47 0.9800 . ?
C31 H48 0.9800 . ?
C31 H49 0.9800 . ?
C31 H50 0.9800 . ?
C32 H51 0.9800 . ?
C32 H52 0.9800 . ?
C32 H53 0.9800 . ?
C33 H54 0.9800 . ?
C33 H55 0.9800 . ?
C33 H56 0.9800 . ?
C34 H57 0.9800 . ?
C34 H58 0.9800 . ?
C34 H59 0.9800 . ?
C35 H60 0.9800 . ?
C35 H61 0.9800 . ?
C35 H62 0.9800 . ?
C36 H63 0.9800 . ?
C36 H64 0.9800 . ?
C36 H65 0.9800 . ?
C37 H66 0.9800 . ?
C37 H67 0.9800 . ?
C37 H68 0.9800 . ?
C38 C43 1.420(4) . ?
C38 C39 1.425(4) . ?
C39 C40 1.395(4) . ?
C39 C44 1.525(4) . ?
C40 C41 1.394(4) . ?
C40 H69 0.9500 . ?
C41 C42 1.390(4) . ?
C41 C45 1.519(4) . ?
C42 C43 1.399(4) . ?
C42 H70 0.9500 . ?
C43 C46 1.515(4) . ?
C44 Si8 1.898(3) . ?
C44 Si7 1.899(3) . ?
C44 H71 1.0000 . ?
C45 Si10 1.898(3) . ?
C45 Si9 1.898(3) . ?
C45 H72 1.0000 . ?
C46 Si12 1.900(3) . ?
C46 Si11 1.903(3) . ?
C46 H73 1.0000 . ?
Si7 C48 1.866(4) . ?
Si7 C47 1.874(4) . ?
Si7 C49 1.875(4) . ?
Si8 C51 1.862(4) . ?
Si8 C50 1.875(3) . ?
Si8 C52 1.875(3) . ?
Si9 C54 1.866(3) . ?
Si9 C53 1.868(3) . ?
Si9 C55 1.870(3) . ?
Si10 C58 1.860(3) . ?
Si10 C57 1.862(4) . ?
Si10 C56 1.866(4) . ?
Si11 C60 1.860(3) . ?
Si11 C59 1.866(4) . ?
Si11 C61 1.871(4) . ?
Si12 C62 1.858(4) . ?
Si12 C63 1.875(4) . ?
Si12 C64 1.876(4) . ?
C47 H74 0.9800 . ?
C47 H75 0.9800 . ?
C47 H76 0.9800 . ?
C48 H77 0.9800 . ?
C48 H78 0.9800 . ?
C48 H79 0.9800 . ?
C49 H80 0.9800 . ?
C49 H81 0.9800 . ?
C49 H82 0.9800 . ?
C50 H83 0.9800 . ?
C50 H84 0.9800 . ?
C50 H85 0.9800 . ?
C51 H86 0.9800 . ?
C51 H87 0.9800 . ?
C51 H88 0.9800 . ?
C52 H89 0.9800 . ?
C52 H90 0.9800 . ?
C52 H91 0.9800 . ?
C53 H92 0.9800 . ?
C53 H93 0.9800 . ?
C53 H94 0.9800 . ?
C54 H95 0.9800 . ?
C54 H96 0.9800 . ?
C54 H97 0.9800 . ?
C55 H98 0.9800 . ?
C55 H99 0.9800 . ?
C55 H100 0.9800 . ?
C56 H101 0.9800 . ?
C56 H102 0.9800 . ?
C56 H103 0.9800 . ?
C57 H104 0.9800 . ?
C57 H105 0.9800 . ?
C57 H106 0.9800 . ?
C58 H107 0.9800 . ?
C58 H108 0.9800 . ?
C58 H109 0.9800 . ?
C59 H110 0.9800 . ?
C59 H111 0.9800 . ?
C59 H112 0.9800 . ?
C60 H113 0.9800 . ?
C60 H114 0.9800 . ?
C60 H115 0.9800 . ?
C61 H116 0.9800 . ?
C61 H117 0.9800 . ?
C61 H118 0.9800 . ?
C62 H119 0.9800 . ?
C62 H120 0.9800 . ?
C62 H121 0.9800 . ?
C63 H122 0.9800 . ?
C63 H123 0.9800 . ?
C63 H124 0.9800 . ?
C64 H125 0.9800 . ?
C64 H126 0.9800 . ?
C64 H127 0.9800 . ?
