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#$Date: 2016-03-21 16:51:58 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178758 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/12/4101203.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_4101203
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja057012a
_journal_year                    2006
_chemical_formula_sum            'C31 H56 N2 O4 S Si'
_chemical_formula_weight         580.93
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 133.96(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.918(6)
_cell_length_b                   10.095(4)
_cell_length_c                   18.647(5)
_cell_measurement_temperature    299(2)
_cell_volume                     3376.4(18)
_diffrn_ambient_temperature      299(2)
_exptl_crystal_density_diffrn    1.143
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               4101203
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -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
C1 C 0.1559(4) 0.5773(10) 0.8906(6) 0.036(2) Uani 1 1 d . B .
C2 C 0.1415(6) 0.5888(11) 0.9586(8) 0.047(3) Uani 1 1 d . . .
H2B H 0.1808 0.5460 1.0222 0.056 Uiso 1 1 calc R A 1
H2A H 0.0940 0.5495 0.9274 0.056 Uiso 1 1 calc R A 1
C3A C 0.141(2) 0.749(3) 0.972(2) 0.052(9) Uani 0.49(5) 1 d P B 1
H3B H 0.1106 0.7723 0.9849 0.063 Uiso 0.49(5) 1 calc PR B 1
H3A H 0.1912 0.7831 1.0255 0.063 Uiso 0.49(5) 1 calc PR B 1
C3B C 0.090(2) 0.702(4) 0.919(3) 0.063(12) Uani 0.51(5) 1 d P B 2
H3D H 0.0967 0.7441 0.9712 0.076 Uiso 0.51(5) 1 calc PR B 2
H3C H 0.0389 0.6737 0.8666 0.076 Uiso 0.51(5) 1 calc PR B 2
C4 C 0.1095(6) 0.7970(14) 0.8782(8) 0.056(3) Uani 1 1 d . . .
H4B H 0.1242 0.8884 0.8842 0.067 Uiso 1 1 calc R B 1
H4A H 0.0556 0.7935 0.8310 0.067 Uiso 1 1 calc R B 1
C5 C 0.1366(5) 0.7120(12) 0.8411(7) 0.041(3) Uani 1 1 d . B .
H5A H 0.0971 0.7027 0.7685 0.050 Uiso 1 1 calc R . .
C6 C 0.2092(5) 0.7611(9) 0.8729(7) 0.037(2) Uani 1 1 d . . .
H6A H 0.2082 0.7301 0.8222 0.044 Uiso 1 1 calc R B .
C7 C 0.2699(4) 0.6796(12) 0.9682(7) 0.044(3) Uani 1 1 d . B .
H7A H 0.2803 0.7214 1.0242 0.052 Uiso 1 1 calc R . .
C8 C 0.3413(5) 0.6753(15) 0.9916(7) 0.056(3) Uani 1 1 d . . .
H8B H 0.3386 0.6039 0.9544 0.067 Uiso 1 1 calc R B .
H8A H 0.3471 0.7578 0.9708 0.067 Uiso 1 1 calc R . .
C9 C 0.4756(5) 0.6517(15) 1.1248(7) 0.056(3) Uani 1 1 d . . .
C10 C 0.4796(7) 0.5347(17) 1.0790(10) 0.076(4) Uani 1 1 d . B .
H10C H 0.4461 0.5478 1.0084 0.091 Uiso 1 1 calc R . .
H10B H 0.4656 0.4560 1.0917 0.091 Uiso 1 1 calc R . .
H10A H 0.5295 0.5254 1.1076 0.091 Uiso 1 1 calc R . .
C11 C 0.5304(5) 0.630(2) 1.2373(8) 0.088(5) Uani 1 1 d . B .
H11C H 0.5292 0.7049 1.2678 0.106 Uiso 1 1 calc R . .
H11B H 0.5798 0.6194 1.2642 0.106 Uiso 1 1 calc R . .
H11A H 0.5166 0.5516 1.2506 0.106 Uiso 1 1 calc R . .
C12 C 0.4912(7) 0.7774(15) 1.1001(11) 0.081(4) Uani 1 1 d . B .
H12C H 0.4887 0.8505 1.1306 0.097 Uiso 1 1 calc R . .
H12B H 0.4549 0.7892 1.0291 0.097 Uiso 1 1 calc R . .
H12A H 0.5401 0.7732 1.1246 0.097 Uiso 1 1 calc R . .
C13 C 0.1091(4) 0.4598(12) 0.8207(6) 0.042(3) Uani 1 1 d . . .
H13B H 0.0597 0.4679 0.7955 0.051 Uiso 1 1 calc R B .
H13A H 0.1310 0.3794 0.8601 0.051 Uiso 1 1 calc R . .
C14 C 0.0559(5) 0.2826(12) 0.6685(6) 0.040(3) Uani 1 1 d . . .
C15 C -0.0182(5) 0.2753(16) 0.5787(7) 0.061(4) Uani 1 1 d . B .
H15A H -0.0457 0.3519 0.5447 0.074 Uiso 1 1 calc R . .
C16 C -0.0505(5) 0.1509(15) 0.5407(7) 0.062(4) Uani 1 1 d . . .
H16A H -0.1006 0.1466 0.4816 0.074 Uiso 1 1 calc R B .
C17 C -0.0119(6) 0.0317(14) 0.5863(7) 0.056(3) Uani 1 1 d . B .
C18 C 0.0613(6) 0.0459(14) 0.6772(8) 0.057(3) Uani 1 1 d . . .
H18A H 0.0885 -0.0302 0.7125 0.068 Uiso 1 1 calc R B .
C19 C 0.0953(5) 0.1656(12) 0.7175(7) 0.044(3) Uani 1 1 d . B .
H19A H 0.1450 0.1694 0.7778 0.053 Uiso 1 1 calc R . .
C20 C -0.0473(7) -0.0976(18) 0.5457(10) 0.091(5) Uani 1 1 d . . .
H20C H -0.0114 -0.1659 0.5882 0.109 Uiso 1 1 calc R B .
H20B H -0.0662 -0.1068 0.4802 0.109 Uiso 1 1 calc R . .
H20A H -0.0876 -0.1050 0.5419 0.109 Uiso 1 1 calc R . .
C21 C 0.1876(5) 0.3872(11) 0.6940(6) 0.041(2) Uani 1 1 d . B .
H21A H 0.1408 0.3464 0.6348 0.049 Uiso 1 1 calc R . .
C22 C 0.2456(5) 0.2853(14) 0.7508(8) 0.056(3) Uani 1 1 d . . .
H22B H 0.2915 0.3235 0.8116 0.067 Uiso 1 1 calc R . .
H22A H 0.2304 0.2150 0.7690 0.067 Uiso 1 1 calc R . .
C23 C 0.2084(5) 0.5010(12) 0.6605(7) 0.051(3) Uani 1 1 d . . .
H23A H 0.2114 0.4606 0.6156 0.061 Uiso 1 1 calc R . .
C24 C 0.1493(6) 0.6057(14) 0.6011(8) 0.065(3) Uani 1 1 d . . .
H24C H 0.1644 0.6725 0.5815 0.078 Uiso 1 1 calc R . .
H24B H 0.1423 0.6451 0.6409 0.078 Uiso 1 1 calc R . .
H24A H 0.1034 0.5664 0.5428 0.078 Uiso 1 1 calc R . .
C25 C 0.2840(6) 0.5643(15) 0.7443(10) 0.072(4) Uani 1 1 d . . .
H25C H 0.2931 0.6313 0.7174 0.087 Uiso 1 1 calc R . .
H25B H 0.3222 0.4978 0.7769 0.087 Uiso 1 1 calc R . .
H25A H 0.2844 0.6036 0.7916 0.087 Uiso 1 1 calc R . .
C26 C 0.4086(6) 0.146(3) 0.8520(9) 0.133(9) Uani 1 1 d . . .
H26C H 0.4280 0.2281 0.8517 0.160 Uiso 1 1 calc R . .
H26B H 0.4421 0.0754 0.8715 0.160 Uiso 1 1 calc R . .
H26A H 0.4034 0.1523 0.8984 0.160 Uiso 1 1 calc R . .
C27 C 0.2807(11) -0.039(2) 0.7280(18) 0.148(9) Uani 1 1 d . . .
H27C H 0.2328 -0.0574 0.6628 0.178 Uiso 1 1 calc R . .
H27B H 0.2758 -0.0320 0.7746 0.178 Uiso 1 1 calc R . .
H27A H 0.3144 -0.1100 0.7479 0.178 Uiso 1 1 calc R . .
C28 C 0.3197(6) 0.1136(18) 0.6293(9) 0.073(4) Uani 1 1 d . . .
C29 C 0.3519(12) 0.251(3) 0.6348(17) 0.152(11) Uani 1 1 d . . .
H29C H 0.3202 0.3210 0.6226 0.182 Uiso 1 1 calc R . .
H29B H 0.3541 0.2546 0.5854 0.182 Uiso 1 1 calc R . .
H29A H 0.4011 0.2625 0.6997 0.182 Uiso 1 1 calc R . .
C30 C 0.3697(11) 0.006(2) 0.6483(15) 0.136(9) Uani 1 1 d . . .
H30C H 0.3502 -0.0784 0.6445 0.163 Uiso 1 1 calc R . .
H30B H 0.4187 0.0175 0.7135 0.163 Uiso 1 1 calc R . .
H30A H 0.3721 0.0105 0.5992 0.163 Uiso 1 1 calc R . .
C31 C 0.2428(8) 0.094(3) 0.5253(10) 0.150(11) Uani 1 1 d . . .
H31C H 0.2231 0.0101 0.5219 0.180 Uiso 1 1 calc R . .
H31B H 0.2465 0.0963 0.4774 0.180 Uiso 1 1 calc R . .
H31A H 0.2103 0.1637 0.5110 0.180 Uiso 1 1 calc R . .
N1 N 0.1786(3) 0.4332(10) 0.7599(5) 0.042(2) Uani 1 1 d . . .
N2 N 0.2360(4) 0.5500(10) 0.9497(5) 0.047(2) Uani 1 1 d . . .
H2N H 0.2577 0.4741 0.9688 0.056 Uiso 1 1 calc R B .
O1 O 0.0439(3) 0.5296(6) 0.6402(5) 0.0433(18) Uani 1 1 d . . .
O2 O 0.2583(4) 0.2316(9) 0.6922(6) 0.061(2) Uani 1 1 d . . .
O3 O 0.2214(3) 0.8963(9) 0.8820(5) 0.057(2) Uani 1 1 d . B .
H3O H 0.2226 0.9257 0.9240 0.068 Uiso 1 1 calc R . .
O4 O 0.4032(3) 0.6562(9) 1.0933(5) 0.051(2) Uani 1 1 d . B .
S1 S 0.09865(11) 0.4391(3) 0.71609(15) 0.0369(7) Uani 1 1 d . B .
Si1 Si 0.31621(16) 0.1131(4) 0.7255(2) 0.0596(10) 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
C1 N2 1.491(10) . ?
C1 C5 1.521(15) . ?
C1 C13 1.535(14) . ?
C1 C2 1.542(14) . ?
C2 C3B 1.48(3) . ?
C2 C3A 1.64(3) . ?
C2 H2B 0.9700 . ?
C2 H2A 0.9700 . ?
C3A C4 1.42(3) . ?
C3A H3B 0.9700 . ?
C3A H3A 0.9700 . ?
C3B C4 1.49(3) . ?
C3B H3D 0.9700 . ?
C3B H3C 0.9700 . ?
C4 C5 1.522(16) . ?
C4 H4B 0.9700 . ?
C4 H4A 0.9700 . ?
C5 C6 1.544(13) . ?
C5 H5A 0.9800 . ?
C6 O3 1.383(13) . ?
C6 C7 1.546(14) . ?
C6 H6A 0.9800 . ?
C7 N2 1.462(14) . ?
C7 C8 1.510(13) . ?
C7 H7A 0.9800 . ?
C8 O4 1.397(11) . ?
C8 H8B 0.9700 . ?
C8 H8A 0.9700 . ?
C9 O4 1.459(10) . ?
C9 C12 1.491(19) . ?
C9 C10 1.500(19) . ?
C9 C11 1.529(14) . ?
C10 H10C 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10A 0.9600 . ?
C11 H11C 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11A 0.9600 . ?
C12 H12C 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12A 0.9600 . ?
C13 S1 1.791(10) . ?
C13 H13B 0.9700 . ?
C13 H13A 0.9700 . ?
C14 C15 1.388(12) . ?
C14 C19 1.396(16) . ?
C14 S1 1.762(12) . ?
C15 C16 1.39(2) . ?
C15 H15A 0.9300 . ?
C16 C17 1.400(19) . ?
C16 H16A 0.9300 . ?
C17 C18 1.389(14) . ?
C17 C20 1.46(2) . ?
C18 C19 1.364(17) . ?
C18 H18A 0.9300 . ?
C19 H19A 0.9300 . ?
C20 H20C 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20A 0.9600 . ?
C21 C22 1.465(15) . ?
C21 N1 1.468(12) . ?
C21 C23 1.559(15) . ?
C21 H21A 0.9800 . ?
C22 O2 1.438(13) . ?
C22 H22B 0.9700 . ?
C22 H22A 0.9700 . ?
C23 C24 1.499(16) . ?
C23 C25 1.520(15) . ?
C23 H23A 0.9800 . ?
C24 H24C 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24A 0.9600 . ?
C25 H25C 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25A 0.9600 . ?
C26 Si1 1.854(12) . ?
C26 H26C 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26A 0.9600 . ?
C27 Si1 1.79(2) . ?
C27 H27C 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27A 0.9600 . ?
C28 C30 1.50(2) . ?
C28 C31 1.520(17) . ?
C28 C29 1.57(3) . ?
C28 Si1 1.857(12) . ?
C29 H29C 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29A 0.9600 . ?
C30 H30C 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30A 0.9600 . ?
C31 H31C 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31A 0.9600 . ?
N1 S1 1.542(7) . ?
N2 H2N 0.8600 . ?
O1 S1 1.420(7) . ?
O2 Si1 1.629(8) . ?
O3 H3O 0.8200 . ?
