#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/09/4100905.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_4100905
loop_
_publ_author_name
' Kimihisa Yamamoto '
_publ_section_title
;
Supplementary Information of X-ray Crystal Analysis of HAM4
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_sum            'C34 H62 N P2 Si2 Ti'
_chemical_formula_weight         650.87
_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                105.004(9)
_cell_angle_beta                 105.838(9)
_cell_angle_gamma                103.723(9)
_cell_formula_units_Z            2
_cell_length_a                   11.117(4)
_cell_length_b                   11.994(4)
_cell_length_c                   16.478(6)
_cell_measurement_temperature    123(2)
_cell_volume                     1926.4(13)
_diffrn_ambient_temperature      123(2)
_exptl_crystal_density_diffrn    1.122
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_database_code               4100905
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
Ti1 Ti 0.11665(16) 0.59966(13) 0.27424(10) 0.0218(5) Uani 1 1 d . . .
P2 P 0.0567(2) 0.8018(2) 0.29666(15) 0.0234(6) Uani 1 1 d . . .
C3 C -0.0799(9) 0.7401(8) 0.1882(6) 0.026(2) Uani 1 1 d . . .
C4 C -0.1287(9) 0.8131(8) 0.1431(6) 0.028(2) Uani 1 1 d . . .
H41 H -0.0885 0.8995 0.1690 0.033 Uiso 1 1 calc R . .
C5 C -0.2337(10) 0.7636(9) 0.0620(6) 0.035(2) Uani 1 1 d . . .
C6 C -0.2857(10) 0.6363(9) 0.0243(6) 0.036(2) Uani 1 1 d . . .
H42 H -0.3558 0.5995 -0.0324 0.043 Uiso 1 1 calc R . .
C7 C -0.2380(9) 0.5619(9) 0.0672(6) 0.032(2) Uani 1 1 d . . .
H43 H -0.2758 0.4755 0.0395 0.038 Uiso 1 1 calc R . .
C8 C -0.1343(9) 0.6132(8) 0.1512(6) 0.026(2) Uani 1 1 d . . .
N9 N -0.0828(7) 0.5399(6) 0.1973(4) 0.0227(17) Uani 1 1 d . . .
C10 C -0.1723(9) 0.4272(8) 0.1870(5) 0.026(2) Uani 1 1 d . . .
C11 C -0.3061(10) 0.4099(9) 0.1771(6) 0.033(2) Uani 1 1 d . . .
H44 H -0.3394 0.4754 0.1745 0.040 Uiso 1 1 calc R . .
C12 C -0.3896(11) 0.3013(9) 0.1712(6) 0.041(3) Uani 1 1 d . . .
H45 H -0.4786 0.2943 0.1659 0.050 Uiso 1 1 calc R . .
C13 C -0.3480(11) 0.2010(10) 0.1727(6) 0.045(3) Uani 1 1 d . . .
C14 C -0.2129(11) 0.2185(8) 0.1839(6) 0.038(3) Uani 1 1 d . . .
H46 H -0.1804 0.1528 0.1873 0.045 Uiso 1 1 calc R . .
C15 C -0.1252(9) 0.3287(8) 0.1902(6) 0.027(2) Uiso 1 1 d . . .
P16 P 0.0487(3) 0.3594(2) 0.20635(15) 0.0274(7) Uani 1 1 d . . .
C17 C -0.0249(9) 0.8395(8) 0.3798(6) 0.029(2) Uani 1 1 d . . .
H47 H 0.0450 0.8706 0.4410 0.034 Uiso 1 1 calc R . .
C18 C -0.0886(11) 0.9377(9) 0.3732(6) 0.041(3) Uani 1 1 d . . .
H50 H -0.1573 0.9104 0.3136 0.062 Uiso 1 1 calc R . .
H48 H -0.0209 1.0136 0.3824 0.062 Uiso 1 1 calc R . .
H49 H -0.1285 0.9523 0.4194 0.062 Uiso 1 1 calc R . .
C19 C -0.1268(12) 0.7245(9) 0.3727(8) 0.054(3) Uani 1 1 d . . .
H51 H -0.1642 0.7440 0.4199 0.081 Uiso 1 1 calc R . .
H53 H -0.0842 0.6631 0.3801 0.081 Uiso 1 1 calc R . .
H52 H -0.1977 0.6921 0.3136 0.081 Uiso 1 1 calc R . .
C20 C 0.1584(9) 0.9499(8) 0.3040(5) 0.025(2) Uani 1 1 d . . .
H54 H 0.0991 0.9999 0.2939 0.030 Uiso 1 1 calc R . .
C21 C 0.2219(10) 0.9400(8) 0.2321(6) 0.035(2) Uani 1 1 d . . .
H57 H 0.2698 1.0222 0.2359 0.053 Uiso 1 1 calc R . .
H56 H 0.1528 0.8970 0.1724 0.053 Uiso 1 1 calc R . .
H55 H 0.2839 0.8946 0.2419 0.053 Uiso 1 1 calc R . .
C22 C 0.2640(10) 1.0172(8) 0.3995(6) 0.033(2) Uani 1 1 d . . .
H60 H 0.3178 0.9661 0.4139 0.049 Uiso 1 1 calc R . .
H58 H 0.2201 1.0332 0.4432 0.049 Uiso 1 1 calc R . .
H59 H 0.3212 1.0949 0.4018 0.049 Uiso 1 1 calc R . .
C23 C -0.2874(12) 0.8449(11) 0.0149(7) 0.050(3) Uani 1 1 d . . .
H63 H -0.2661 0.8362 -0.0399 0.076 Uiso 1 1 calc R . .
H61 H -0.2469 0.9304 0.0552 0.076 Uiso 1 1 calc R . .
H62 H -0.3838 0.8203 -0.0010 0.076 Uiso 1 1 calc R . .
C24 C -0.4403(12) 0.0793(10) 0.1640(8) 0.061(4) Uani 1 1 d . . .
H64 H -0.4970 0.0938 0.1990 0.091 Uiso 1 1 calc R . .
H66 H -0.3878 0.0314 0.1866 0.091 Uiso 1 1 calc R . .
H65 H -0.4956 0.0342 0.1006 0.091 Uiso 1 1 calc R . .
C25 C 0.0474(10) 0.2932(8) 0.0906(6) 0.032(2) Uani 1 1 d . . .
H67 H 0.1412 0.3194 0.0934 0.039 Uiso 1 1 calc R . .
C26 C -0.0304(10) 0.3461(8) 0.0268(6) 0.033(2) Uani 1 1 d . . .
H68 H -0.0183 0.3211 -0.0311 0.049 Uiso 1 1 calc R . .
H70 H 0.0022 0.4356 0.0533 0.049 Uiso 1 1 calc R . .
H69 H -0.1248 0.3153 0.0176 0.049 Uiso 1 1 calc R . .
C27 C -0.0070(11) 0.1537(8) 0.0497(7) 0.043(3) Uani 1 1 d . . .
H71 H -0.0961 0.1244 0.0514 0.064 Uiso 1 1 calc R . .
H72 H 0.0513 0.1194 0.0842 0.064 Uiso 1 1 calc R . .
H73 H -0.0112 0.1279 -0.0128 0.064 Uiso 1 1 calc R . .
C28 C 0.1036(11) 0.2571(9) 0.2654(6) 0.040(3) Uani 1 1 d . . .
H74 H 0.0466 0.1706 0.2284 0.048 Uiso 1 1 calc R . .
C29 C 0.0910(13) 0.2871(9) 0.3575(7) 0.054(3) Uani 1 1 d . . .
H75 H 0.1122 0.2269 0.3843 0.081 Uiso 1 1 calc R . .
H76 H 0.0001 0.2845 0.3513 0.081 Uiso 1 1 calc R . .
H77 H 0.1526 0.3691 0.3963 0.081 Uiso 1 1 calc R . .
C30 C 0.2447(13) 0.2707(11) 0.2718(8) 0.063(4) Uani 1 1 d . . .
H80 H 0.2997 0.3570 0.3017 0.095 Uiso 1 1 calc R . .
H78 H 0.2474 0.2412 0.2112 0.095 Uiso 1 1 calc R . .
H79 H 0.2786 0.2225 0.3066 0.095 Uiso 1 1 calc R . .
C31 C 0.2430(9) 0.6322(8) 0.1974(6) 0.028(2) Uani 1 1 d . . .
H82 H 0.2143 0.5549 0.1463 0.034 Uiso 1 1 calc R . .
H81 H 0.2188 0.6930 0.1713 0.034 Uiso 1 1 calc R . .
Si32 Si 0.4248(3) 0.6833(3) 0.24159(18) 0.0363(8) Uani 1 1 d . . .
C33 C 0.4984(12) 0.7161(11) 0.1571(7) 0.065(4) Uani 1 1 d . . .
H83 H 0.4746 0.6400 0.1070 0.098 Uiso 1 1 calc R . .
H84 H 0.5951 0.7511 0.1857 0.098 Uiso 1 1 calc R . .
H85 H 0.4641 0.7745 0.1344 0.098 Uiso 1 1 calc R . .
C34 C 0.4811(13) 0.5602(12) 0.2747(10) 0.072(4) Uani 1 1 d . . .
H88 H 0.4523 0.5476 0.3238 0.108 Uiso 1 1 calc R . .
H86 H 0.5779 0.5851 0.2947 0.108 Uiso 1 1 calc R . .
H87 H 0.4423 0.4839 0.2229 0.108 Uiso 1 1 calc R . .
C35 C 0.5038(11) 0.8269(10) 0.3431(7) 0.051(3) Uani 1 1 d . . .
H90 H 0.4879 0.8959 0.3259 0.077 Uiso 1 1 calc R . .
H89 H 0.5994 0.8424 0.3675 0.077 Uiso 1 1 calc R . .
H91 H 0.4654 0.8173 0.3888 0.077 Uiso 1 1 calc R . .
C36 C 0.241(2) 0.6331(16) 0.4098(12) 0.022(5) Uiso 0.497(14) 1 d P . .
H93 H 0.2664 0.5585 0.3998 0.026 Uiso 0.497(14) 1 calc PR . .
H92 H 0.3197 0.6978 0.4151 0.026 Uiso 0.497(14) 1 calc PR . .
Si37 Si 0.2621(11) 0.6701(11) 0.5304(7) 0.025(2) Uani 0.497(14) 1 d P . .
C38 C 0.235(3) 0.8185(19) 0.5739(14) 0.048(7) Uani 0.497(14) 1 d P . .
H95 H 0.1402 0.8044 0.5600 0.072 Uiso 0.497(14) 1 calc PR . .
H94 H 0.2699 0.8745 0.5454 0.072 Uiso 0.497(14) 1 calc PR . .
H96 H 0.2816 0.8544 0.6392 0.072 Uiso 0.497(14) 1 calc PR . .
C39 C 0.155(3) 0.557(2) 0.5563(18) 0.054(7) Uani 0.497(14) 1 d P . .
H97 H 0.0628 0.5389 0.5191 0.081 Uiso 0.497(14) 1 calc PR . .
H98 H 0.1664 0.5881 0.6200 0.081 Uiso 0.497(14) 1 calc PR . .
H99 H 0.1783 0.4818 0.5438 0.081 Uiso 0.497(14) 1 calc PR . .
C40 C 0.433(2) 0.687(3) 0.5966(14) 0.062(8) Uani 0.497(14) 1 d P . .
H102 H 0.4381 0.6879 0.6570 0.093 Uiso 0.497(14) 1 calc PR . .
H100 H 0.4938 0.7647 0.6011 0.093 Uiso 0.497(14) 1 calc PR . .
H101 H 0.4577 0.6192 0.5669 0.093 Uiso 0.497(14) 1 calc PR . .
C1A C 0.152(2) 0.6117(17) 0.4085(12) 0.030(5) Uani 0.503(14) 1 d P . .
H6A H 0.1016 0.6643 0.4278 0.036 Uiso 0.503(14) 1 calc PR . .
H7A H 0.1011 0.5285 0.4027 0.036 Uiso 0.503(14) 1 calc PR . .
Si2A Si 0.2962(13) 0.6560(11) 0.5102(8) 0.033(3) Uani 0.503(14) 1 d P . .
C3A C 0.438(3) 0.610(3) 0.4850(15) 0.077(10) Uani 0.503(14) 1 d P . .
H10A H 0.4036 0.5276 0.4405 0.115 Uiso 0.503(14) 1 calc PR . .
H9A H 0.5017 0.6123 0.5404 0.115 Uiso 0.503(14) 1 calc PR . .
H8A H 0.4830 0.6678 0.4611 0.115 Uiso 0.503(14) 1 calc PR . .
C4A C 0.255(3) 0.579(2) 0.5878(17) 0.054(7) Uiso 0.503(14) 1 d P . .
H13A H 0.2144 0.6251 0.6238 0.081 Uiso 0.503(14) 1 calc PR . .
H11A H 0.3363 0.5750 0.6277 0.081 Uiso 0.503(14) 1 calc PR . .
H12A H 0.1930 0.4959 0.5530 0.081 Uiso 0.503(14) 1 calc PR . .
C5A C 0.356(2) 0.8245(19) 0.5700(13) 0.049(7) Uani 0.503(14) 1 d P . .
H15A H 0.3880 0.8665 0.5324 0.074 Uiso 0.503(14) 1 calc PR . .
H16A H 0.4284 0.8459 0.6270 0.074 Uiso 0.503(14) 1 calc PR . .
H14A H 0.2830 0.8497 0.5820 0.074 Uiso 0.503(14) 1 calc PR . .
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
Ti1 N9 2.068(7) . ?
Ti1 C1A 2.098(18) . ?
Ti1 C36 2.156(18) . ?
Ti1 C31 2.167(9) . ?
Ti1 P2 2.626(3) . ?
Ti1 P16 2.638(3) . ?
P2 C20 1.819(9) . ?
P2 C3 1.830(9) . ?
P2 C17 1.859(8) . ?
C3 C8 1.392(13) . ?
C3 C4 1.398(12) . ?
C4 C5 1.381(13) . ?
C4 H41 0.9500 . ?
C5 C6 1.395(14) . ?
C5 C23 1.525(13) . ?
C6 C7 1.386(14) . ?
C6 H42 0.9500 . ?
C7 C8 1.406(13) . ?
C7 H43 0.9500 . ?
C8 N9 1.422(11) . ?
N9 C10 1.413(10) . ?
C10 C15 1.409(13) . ?
C10 C11 1.410(13) . ?
C11 C12 1.371(13) . ?
C11 H44 0.9500 . ?
C12 C13 1.391(16) . ?
C12 H45 0.9500 . ?
C13 C14 1.419(15) . ?
C13 C24 1.517(14) . ?
C14 C15 1.404(12) . ?
C14 H46 0.9500 . ?
C15 P16 1.809(9) . ?
P16 C25 1.861(8) . ?
P16 C28 1.864(9) . ?
C17 C19 1.517(13) . ?
C17 C18 1.523(13) . ?
C17 H47 1.0000 . ?
C18 H50 0.9800 . ?
C18 H48 0.9800 . ?
C18 H49 0.9800 . ?
C19 H51 0.9800 . ?
C19 H53 0.9800 . ?
C19 H52 0.9800 . ?
C20 C21 1.530(12) . ?
C20 C22 1.546(12) . ?
C20 H54 1.0000 . ?
C21 H57 0.9800 . ?
C21 H56 0.9800 . ?
C21 H55 0.9800 . ?
C22 H60 0.9800 . ?
C22 H58 0.9800 . ?
C22 H59 0.9800 . ?
C23 H63 0.9800 . ?
C23 H61 0.9800 . ?
C23 H62 0.9800 . ?
C24 H64 0.9800 . ?
C24 H66 0.9800 . ?
C24 H65 0.9800 . ?
C25 C27 1.528(13) . ?
C25 C26 1.538(13) . ?
C25 H67 1.0000 . ?
C26 H68 0.9800 . ?
C26 H70 0.9800 . ?
C26 H69 0.9800 . ?
C27 H71 0.9800 . ?
C27 H72 0.9800 . ?
C27 H73 0.9800 . ?
C28 C30 1.509(16) . ?
C28 C29 1.520(14) . ?
C28 H74 1.0000 . ?
C29 H75 0.9800 . ?
C29 H76 0.9800 . ?
C29 H77 0.9800 . ?
C30 H80 0.9800 . ?
C30 H78 0.9800 . ?
C30 H79 0.9800 . ?
C31 Si32 1.835(10) . ?
C31 H82 0.9900 . ?
C31 H81 0.9900 . ?
Si32 C33 1.875(10) . ?
Si32 C35 1.877(10) . ?
Si32 C34 1.881(12) . ?
C33 H83 0.9800 . ?
C33 H84 0.9800 . ?
C33 H85 0.9800 . ?
C34 H88 0.9800 . ?
C34 H86 0.9800 . ?
C34 H87 0.9800 . ?
C35 H90 0.9800 . ?
C35 H89 0.9800 . ?
C35 H91 0.9800 . ?
C36 Si37 1.85(2) . ?
C36 H93 0.9900 . ?
C36 H92 0.9900 . ?
Si37 C39 1.80(2) . ?
Si37 C40 1.85(3) . ?
Si37 C38 1.86(2) . ?
C38 H95 0.9800 . ?
C38 H94 0.9800 . ?
C38 H96 0.9800 . ?
C39 H97 0.9800 . ?
C39 H98 0.9800 . ?
C39 H99 0.9800 . ?
C40 H102 0.9800 . ?
C40 H100 0.9800 . ?
C40 H101 0.9800 . ?
C1A Si2A 1.82(2) . ?
C1A H6A 0.9900 . ?
C1A H7A 0.9900 . ?
Si2A C4A 1.85(3) . ?
Si2A C5A 1.86(2) . ?
Si2A C3A 1.90(3) . ?
C3A H10A 0.9800 . ?
C3A H9A 0.9800 . ?
C3A H8A 0.9800 . ?
C4A H13A 0.9800 . ?
C4A H11A 0.9800 . ?
C4A H12A 0.9800 . ?
C5A H15A 0.9800 . ?
C5A H16A 0.9800 . ?
C5A H14A 0.9800 . ?
