#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/28/4062817.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_4062817
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om049695t
_journal_year                    2004
_chemical_formula_moiety         C26H44Si5
_chemical_formula_sum            'C26 H44 Si5'
_chemical_formula_weight         497.06
_chemical_melting_point          87.5(5)
_chemical_name_common            anti,anti-diphenylpentasilane
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                102.822(6)
_cell_angle_beta                 101.906(5)
_cell_angle_gamma                101.894(7)
_cell_formula_units_Z            4
_cell_length_a                   13.932(6)
_cell_length_b                   14.868(7)
_cell_length_c                   15.725(7)
_cell_measurement_temperature    173(2)
_cell_volume                     2997(2)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.101
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '87-88' was changed to '87.5(5)' -
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4062817
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.75544(7) 0.33053(7) 0.56214(6) 0.0308(2) Uani 1 1 d . . .
Si2 Si 0.74443(7) 0.21297(6) 0.43036(6) 0.0273(2) Uani 1 1 d . . .
Si3 Si 0.76893(7) 0.27696(6) 0.31081(6) 0.0257(2) Uani 1 1 d . . .
Si4 Si 0.75036(7) 0.14319(6) 0.19120(6) 0.0251(2) Uani 1 1 d . . .
Si5 Si 0.77306(7) 0.18164(6) 0.05903(6) 0.0285(2) Uani 1 1 d . . .
Si6 Si 0.74153(7) -0.31005(6) -0.61667(6) 0.0281(2) Uani 1 1 d . . .
Si7 Si 0.76529(7) -0.27249(6) -0.74935(6) 0.0273(2) Uani 1 1 d . B .
Si8 Si 0.74781(7) -0.40606(6) -0.86841(6) 0.0258(2) Uani 1 1 d . . .
Si9 Si 0.75612(7) -0.34404(6) -0.99174(6) 0.0259(2) Uani 1 1 d . B .
Si10 Si 0.75368(7) -0.46114(7) -1.12061(6) 0.0293(2) Uani 1 1 d . . .
C1 C 0.7262(3) 0.2643(2) 0.6472(2) 0.0300(7) Uani 1 1 d . . .
C2 C 0.7990(3) 0.2558(3) 0.7169(2) 0.0368(8) Uani 1 1 d . . .
H1 H 0.8683 0.2872 0.7253 0.044 Uiso 1 1 calc R . .
C3 C 0.7739(3) 0.2027(3) 0.7750(3) 0.0432(9) Uani 1 1 d . . .
H2 H 0.8258 0.1996 0.8231 0.052 Uiso 1 1 calc R . .
C4 C 0.6751(3) 0.1546(3) 0.7640(3) 0.0440(9) Uani 1 1 d . . .
H3 H 0.6587 0.1169 0.8030 0.053 Uiso 1 1 calc R . .
C5 C 0.5996(3) 0.1618(3) 0.6952(3) 0.0448(9) Uani 1 1 d . . .
H4 H 0.5306 0.1297 0.6873 0.054 Uiso 1 1 calc R . .
C6 C 0.6249(3) 0.2157(3) 0.6380(2) 0.0386(8) Uani 1 1 d . . .
H5 H 0.5724 0.2202 0.5911 0.046 Uiso 1 1 calc R . .
C7 C 0.6591(3) 0.3999(3) 0.5400(3) 0.0511(11) Uani 1 1 d . . .
H6 H 0.5919 0.3554 0.5100 0.077 Uiso 1 1 calc R . .
H7 H 0.6781 0.4398 0.5011 0.077 Uiso 1 1 calc R . .
H8 H 0.6570 0.4407 0.5975 0.077 Uiso 1 1 calc R . .
C8 C 0.8865(3) 0.4143(3) 0.6094(3) 0.0531(11) Uani 1 1 d . . .
H9 H 0.8913 0.4559 0.6688 0.080 Uiso 1 1 calc R . .
H10 H 0.8998 0.4535 0.5684 0.080 Uiso 1 1 calc R . .
H11 H 0.9369 0.3772 0.6156 0.080 Uiso 1 1 calc R . .
C9 C 0.6127(3) 0.1264(3) 0.3981(2) 0.0447(10) Uani 1 1 d . . .
H12 H 0.6214 0.0674 0.4143 0.054 Uiso 1 1 calc R . .
H13 H 0.5733 0.1550 0.4372 0.054 Uiso 1 1 calc R . .
C10 C 0.5470(3) 0.0963(2) 0.3005(2) 0.0373(8) Uani 1 1 d . . .
H14 H 0.5488 0.1544 0.2792 0.045 Uiso 1 1 calc R . .
H15 H 0.4758 0.0690 0.3002 0.045 Uiso 1 1 calc R . .
C11 C 0.5778(3) 0.0233(2) 0.2326(2) 0.0383(9) Uani 1 1 d . . .
H16 H 0.6314 0.0004 0.2666 0.046 Uiso 1 1 calc R . .
H17 H 0.5181 -0.0324 0.2027 0.046 Uiso 1 1 calc R . .
C12 C 0.6170(3) 0.0602(3) 0.1592(2) 0.0381(9) Uani 1 1 d . . .
H18 H 0.5690 0.0940 0.1336 0.046 Uiso 1 1 calc R . .
H19 H 0.6136 0.0040 0.1101 0.046 Uiso 1 1 calc R . .
C13 C 0.8477(3) 0.1517(3) 0.4622(2) 0.0394(9) Uani 1 1 d . . .
H20 H 0.9133 0.2015 0.4855 0.047 Uiso 1 1 calc R . .
H21 H 0.8353 0.1259 0.5130 0.047 Uiso 1 1 calc R . .
C14 C 0.8608(3) 0.0706(3) 0.3900(3) 0.0426(9) Uani 1 1 d . . .
H22 H 0.7928 0.0273 0.3571 0.051 Uiso 1 1 calc R . .
H23 H 0.9005 0.0335 0.4208 0.051 Uiso 1 1 calc R . .
C15 C 0.9134(3) 0.1014(3) 0.3204(3) 0.0421(9) Uani 1 1 d . . .
H24 H 0.9422 0.1716 0.3417 0.051 Uiso 1 1 calc R . .
H25 H 0.9711 0.0722 0.3197 0.051 Uiso 1 1 calc R . .
C16 C 0.8481(3) 0.0762(3) 0.2231(3) 0.0432(9) Uani 1 1 d . . .
H26 H 0.8115 0.0076 0.2061 0.052 Uiso 1 1 calc R . .
H27 H 0.8952 0.0829 0.1842 0.052 Uiso 1 1 calc R . .
C17 C 0.6741(3) 0.3461(3) 0.2785(3) 0.0435(9) Uani 1 1 d . . .
H28 H 0.6774 0.3970 0.3315 0.065 Uiso 1 1 calc R . .
H29 H 0.6054 0.3028 0.2564 0.065 Uiso 1 1 calc R . .
H30 H 0.6904 0.3743 0.2307 0.065 Uiso 1 1 calc R . .
C18 C 0.9002(3) 0.3636(3) 0.3449(3) 0.0424(9) Uani 1 1 d . . .
H31 H 0.9125 0.3864 0.2932 0.064 Uiso 1 1 calc R . .
H32 H 0.9517 0.3310 0.3642 0.064 Uiso 1 1 calc R . .
H33 H 0.9041 0.4181 0.3950 0.064 Uiso 1 1 calc R . .
C19 C 0.7752(3) 0.0699(2) -0.0239(2) 0.0314(7) Uani 1 1 d . . .
C20 C 0.6854(3) -0.0031(3) -0.0695(3) 0.0423(9) Uani 1 1 d . . .
H34 H 0.6225 0.0052 -0.0594 0.051 Uiso 1 1 calc R . .
C21 C 0.6869(4) -0.0863(3) -0.1284(3) 0.0561(12) Uani 1 1 d . . .
H35 H 0.6252 -0.1344 -0.1582 0.067 Uiso 1 1 calc R . .
C22 C 0.7761(5) -0.1003(3) -0.1443(3) 0.0640(14) Uani 1 1 d . . .
H36 H 0.7765 -0.1577 -0.1854 0.077 Uiso 1 1 calc R . .
C23 C 0.8653(4) -0.0311(3) -0.1008(3) 0.0661(14) Uani 1 1 d . . .
H37 H 0.9275 -0.0410 -0.1115 0.079 Uiso 1 1 calc R . .
C24 C 0.8656(3) 0.0536(3) -0.0408(3) 0.0459(10) Uani 1 1 d . . .
H38 H 0.9280 0.1008 -0.0111 0.055 Uiso 1 1 calc R . .
C25 C 0.6658(4) 0.2279(3) 0.0086(3) 0.0548(11) Uani 1 1 d . . .
H39 H 0.6774 0.2454 -0.0457 0.082 Uiso 1 1 calc R . .
H40 H 0.6623 0.2843 0.0528 0.082 Uiso 1 1 calc R . .
H41 H 0.6017 0.1781 -0.0077 0.082 Uiso 1 1 calc R . .
C26 C 0.8967(3) 0.2729(3) 0.0827(3) 0.0486(11) Uani 1 1 d . . .
H42 H 0.9526 0.2484 0.1090 0.073 Uiso 1 1 calc R . .
H43 H 0.8964 0.3319 0.1253 0.073 Uiso 1 1 calc R . .
H44 H 0.9059 0.2862 0.0261 0.073 Uiso 1 1 calc R . .
C27 C 0.7455(2) -0.1944(2) -0.5340(2) 0.0277(7) Uani 1 1 d . . .
C28 C 0.6566(3) -0.1677(3) -0.5287(3) 0.0428(9) Uani 1 1 d . . .
H45 H 0.5935 -0.2084 -0.5669 0.051 Uiso 1 1 calc R . .
C29 C 0.6574(3) -0.0835(3) -0.4694(3) 0.0537(11) Uani 1 1 d . . .
H46 H 0.5954 -0.0672 -0.4670 0.064 Uiso 1 1 calc R . .
C30 C 0.7474(4) -0.0237(3) -0.4141(3) 0.0550(12) Uani 1 1 d . . .
H47 H 0.7480 0.0334 -0.3721 0.066 Uiso 1 1 calc R . .
C31 C 0.8369(4) -0.0467(3) -0.4194(3) 0.0592(13) Uani 1 1 d . . .
H48 H 0.8998 -0.0044 -0.3825 0.071 Uiso 1 1 calc R . .
C32 C 0.8355(3) -0.1321(3) -0.4788(3) 0.0441(10) Uani 1 1 d . . .
H49 H 0.8978 -0.1477 -0.4813 0.053 Uiso 1 1 calc R . .
C33 C 0.8427(3) -0.3625(3) -0.5656(3) 0.0427(9) Uani 1 1 d . . .
H50 H 0.8316 -0.3743 -0.5090 0.064 Uiso 1 1 calc R . .
H51 H 0.9096 -0.3177 -0.5531 0.064 Uiso 1 1 calc R . .
H52 H 0.8399 -0.4229 -0.6079 0.064 Uiso 1 1 calc R . .
C34 C 0.6135(3) -0.3954(3) -0.6390(3) 0.0453(10) Uani 1 1 d . . .
H53 H 0.6109 -0.4568 -0.6797 0.068 Uiso 1 1 calc R . .
H54 H 0.5605 -0.3688 -0.6672 0.068 Uiso 1 1 calc R . .
H55 H 0.6023 -0.4051 -0.5819 0.068 Uiso 1 1 calc R . .
C35 C 0.9003(3) -0.1922(3) -0.7203(3) 0.0443(9) Uani 1 1 d . . .
H56 H 0.8978 -0.1251 -0.6989 0.053 Uiso 1 1 calc R A 1
H57 H 0.9422 -0.2073 -0.6691 0.053 Uiso 1 1 calc R A 1
C36A C 0.9537(10) -0.1982(16) -0.7936(12) 0.039(4) Uani 0.46(5) 1 d P B 1
H58 H 0.9864 -0.1292 -0.7816 0.047 Uiso 0.46(5) 1 calc PR B 1
H59 H 1.0092 -0.2238 -0.7669 0.047 Uiso 0.46(5) 1 calc PR B 1
C36B C 0.935(2) -0.1628(19) -0.7979(11) 0.070(8) Uani 0.54(5) 1 d P B 2
H58 H 0.9711 -0.0944 -0.7693 0.084 Uiso 0.54(5) 1 calc PR B 2
H59 H 0.9902 -0.1950 -0.8023 0.084 Uiso 0.54(5) 1 calc PR B 2
C37A C 0.9532(7) -0.2255(7) -0.8754(7) 0.032(3) Uani 0.352(9) 1 d P B 1
H60 H 0.9723 -0.2866 -0.8800 0.038 Uiso 0.352(9) 1 calc PR B 1
H61 H 1.0134 -0.1797 -0.8797 0.038 Uiso 0.352(9) 1 calc PR B 1
C37B C 0.9040(5) -0.1632(4) -0.8737(4) 0.0428(19) Uani 0.648(9) 1 d P B 2
H60 H 0.9539 -0.1099 -0.8818 0.051 Uiso 0.648(9) 1 calc PR B 2
H61 H 0.8415 -0.1413 -0.8742 0.051 Uiso 0.648(9) 1 calc PR B 2
C38 C 0.8756(3) -0.2440(3) -0.9664(2) 0.0384(8) Uani 1 1 d . . .
H62 H 0.9096 -0.2586 -1.0152 0.046 Uiso 0.352(9) 1 calc PR B 1
H63 H 0.8554 -0.1843 -0.9684 0.046 Uiso 0.352(9) 1 calc PR B 1
H62 H 0.9334 -0.2729 -0.9676 0.046 Uiso 0.648(9) 1 calc PR B 2
H63 H 0.8686 -0.2130 -1.0161 0.046 Uiso 0.648(9) 1 calc PR B 2
C39 C 0.6669(3) -0.2050(3) -0.7808(2) 0.0432(9) Uani 1 1 d . . .
H64 H 0.6274 -0.2026 -0.7351 0.052 Uiso 1 1 calc R B .
H65 H 0.7048 -0.1384 -0.7730 0.052 Uiso 1 1 calc R . .
C40 C 0.5902(3) -0.2381(3) -0.8733(3) 0.0409(9) Uani 1 1 d . B .
H66 H 0.5647 -0.3085 -0.8891 0.049 Uiso 1 1 calc R . .
H67 H 0.5317 -0.2113 -0.8675 0.049 Uiso 1 1 calc R . .
C41 C 0.6258(3) -0.2128(3) -0.9523(3) 0.0434(9) Uani 1 1 d . . .
H68 H 0.6910 -0.1625 -0.9277 0.052 Uiso 1 1 calc R B .
H69 H 0.5756 -0.1849 -0.9842 0.052 Uiso 1 1 calc R . .
C42 C 0.6413(3) -0.2963(2) -1.0227(2) 0.0334(8) Uani 1 1 d . B .
H70 H 0.6440 -0.2755 -1.0779 0.040 Uiso 1 1 calc R . .
H71 H 0.5798 -0.3505 -1.0390 0.040 Uiso 1 1 calc R . .
C43 C 0.8503(3) -0.4687(3) -0.8407(3) 0.0445(9) Uani 1 1 d . . .
H72 H 0.8437 -0.4926 -0.7883 0.067 Uiso 1 1 calc R . .
H73 H 0.9173 -0.4236 -0.8266 0.067 Uiso 1 1 calc R . .
H74 H 0.8431 -0.5224 -0.8927 0.067 Uiso 1 1 calc R . .
C44 C 0.6216(3) -0.4977(2) -0.8957(2) 0.0350(8) Uani 1 1 d . . .
H75 H 0.6191 -0.5533 -0.9440 0.052 Uiso 1 1 calc R . .
H76 H 0.5663 -0.4694 -0.9156 0.052 Uiso 1 1 calc R . .
H77 H 0.6141 -0.5177 -0.8416 0.052 Uiso 1 1 calc R . .
C45 C 0.7371(3) -0.4054(2) -1.2170(2) 0.0315(7) Uani 1 1 d . . .
C46 C 0.8181(3) -0.3632(3) -1.2478(3) 0.0461(10) Uani 1 1 d . . .
H78 H 0.8848 -0.3660 -1.2213 0.055 Uiso 1 1 calc R . .
C47 C 0.8041(4) -0.3176(3) -1.3153(3) 0.0589(13) Uani 1 1 d . . .
H79 H 0.8605 -0.2910 -1.3352 0.071 Uiso 1 1 calc R . .
C48 C 0.7097(5) -0.3106(3) -1.3533(3) 0.0660(15) Uani 1 1 d . . .
H80 H 0.7005 -0.2782 -1.3989 0.079 Uiso 1 1 calc R . .
C49 C 0.6275(4) -0.3506(3) -1.3254(3) 0.0613(13) Uani 1 1 d . . .
H81 H 0.5615 -0.3467 -1.3525 0.074 Uiso 1 1 calc R . .
C50 C 0.6411(3) -0.3968(3) -1.2578(2) 0.0451(9) Uani 1 1 d . . .
H82 H 0.5839 -0.4232 -1.2386 0.054 Uiso 1 1 calc R . .
C51 C 0.8756(3) -0.4971(3) -1.1050(3) 0.0454(10) Uani 1 1 d . . .
H83 H 0.8749 -0.5430 -1.1606 0.068 Uiso 1 1 calc R . .
H84 H 0.8832 -0.5267 -1.0550 0.068 Uiso 1 1 calc R . .
H85 H 0.9327 -0.4404 -1.0910 0.068 Uiso 1 1 calc R . .
C52 C 0.6461(3) -0.5701(3) -1.1482(3) 0.0428(9) Uani 1 1 d . . .
H86 H 0.5818 -0.5518 -1.1552 0.064 Uiso 1 1 calc R . .
H87 H 0.6547 -0.6009 -1.0991 0.064 Uiso 1 1 calc R . .
H88 H 0.6452 -0.6147 -1.2046 0.064 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
Si1 C7 1.877(4) . ?
Si1 C8 1.879(4) . ?
Si1 C1 1.890(4) . ?
Si1 Si2 2.3502(15) . ?
Si2 C13 1.896(4) . ?
Si2 C9 1.906(4) . ?
Si2 Si3 2.3410(15) . ?
Si3 C17 1.891(4) . ?
Si3 C18 1.900(4) . ?
Si3 Si4 2.3424(14) . ?
Si4 C16 1.896(4) . ?
Si4 C12 1.903(3) . ?
Si4 Si5 2.3389(16) . ?
Si5 C26 1.869(4) . ?
Si5 C25 1.874(4) . ?
Si5 C19 1.880(3) . ?
Si6 C33 1.872(4) . ?
Si6 C34 1.878(4) . ?
Si6 C27 1.895(3) . ?
Si6 Si7 2.3454(16) . ?
Si7 C39 1.907(4) . ?
Si7 C35 1.910(4) . ?
Si7 Si8 2.3389(14) . ?
Si8 C43 1.889(4) . ?
Si8 C44 1.890(4) . ?
Si8 Si9 2.3381(15) . ?
Si9 C38 1.893(4) . ?
Si9 C42 1.897(4) . ?
Si9 Si10 2.3496(15) . ?
Si10 C52 1.865(4) . ?
Si10 C51 1.869(4) . ?
Si10 C45 1.879(4) . ?
C1 C2 1.378(5) . ?
C1 C6 1.408(5) . ?
C2 C3 1.384(5) . ?
C3 C4 1.369(5) . ?
C4 C5 1.383(6) . ?
C5 C6 1.383(5) . ?
C9 C10 1.530(5) . ?
C10 C11 1.540(5) . ?
C11 C12 1.533(5) . ?
C13 C14 1.531(5) . ?
C14 C15 1.535(5) . ?
C15 C16 1.530(5) . ?
C19 C24 1.397(5) . ?
C19 C20 1.408(5) . ?
C20 C21 1.378(6) . ?
C21 C22 1.366(7) . ?
C22 C23 1.372(7) . ?
C23 C24 1.395(6) . ?
C27 C32 1.378(5) . ?
C27 C28 1.389(5) . ?
C28 C29 1.381(5) . ?
C29 C30 1.366(6) . ?
C30 C31 1.373(6) . ?
C31 C32 1.393(5) . ?
C35 C36A 1.492(16) . ?
C35 C36B 1.520(15) . ?
C36A C37A 1.257(19) . ?
C36B C37B 1.18(3) . ?
C37A C38 1.536(10) . ?
C37B C38 1.585(7) . ?
C39 C40 1.524(5) . ?
C40 C41 1.522(5) . ?
C41 C42 1.553(5) . ?
C45 C50 1.403(5) . ?
C45 C46 1.403(5) . ?
C46 C47 1.383(6) . ?
C47 C48 1.363(7) . ?
C48 C49 1.378(7) . ?
C49 C50 1.391(6) . ?
