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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/4/10/12/4101205.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_4101205
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja057012a
_journal_year                    2006
_chemical_formula_moiety         'C28 H50 N2 O3 S Si'
_chemical_formula_sum            'C28 H50 N2 O3 S Si'
_chemical_formula_weight         522.85
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 101.580(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.420(4)
_cell_length_b                   20.435(3)
_cell_length_c                   17.513(4)
_cell_measurement_temperature    194(2)
_cell_volume                     6107(2)
_diffrn_ambient_temperature      194(2)
_exptl_crystal_density_diffrn    1.137
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4101205
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, 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
S1 S 0.83643(15) 0.74838(14) 0.61560(16) 0.0278(8) Uani 1 1 d . . .
Si1 Si 0.88380(18) 0.47979(17) 0.71828(19) 0.0405(9) Uani 1 1 d . . .
O1 O 0.7727(3) 0.7519(3) 0.5483(4) 0.038(2) Uani 1 1 d . . .
N2 N 0.9065(4) 0.7046(4) 0.6175(5) 0.030(2) Uani 1 1 d . . .
C2 C 0.8887(6) 0.8702(5) 0.5645(6) 0.027(3) Uani 1 1 d . . .
O2 O 0.9417(4) 1.0343(3) 0.6630(4) 0.044(2) Uani 1 1 d . . .
H2O H 0.9822 1.0240 0.6955 0.065 Uiso 1 1 calc R . .
C7 C 0.9392(6) 0.9296(5) 0.5940(6) 0.026(3) Uani 1 1 d . . .
H7A H 0.9858 0.9127 0.6318 0.032 Uiso 1 1 calc R . .
O3 O 0.9320(4) 0.5306(4) 0.6726(4) 0.044(2) Uani 1 1 d . . .
C10 C 0.7702(6) 0.9373(5) 0.5625(6) 0.039(3) Uani 1 1 d . . .
H10A H 0.7598 0.9125 0.6079 0.046 Uiso 1 1 calc R . .
H10B H 0.7193 0.9505 0.5301 0.046 Uiso 1 1 calc R . .
C18 C 0.8954(6) 0.6342(5) 0.6037(7) 0.028(3) Uani 1 1 d . . .
H18A H 0.8380 0.6245 0.5946 0.034 Uiso 1 1 calc R . .
C14 C 0.7146(8) 0.7078(5) 0.8175(8) 0.040(3) Uani 1 1 d . . .
C8 C 0.8980(6) 0.9781(5) 0.6387(6) 0.032(3) Uani 1 1 d . . .
H8A H 0.8884 0.9553 0.6865 0.039 Uiso 1 1 calc R . .
C16 C 0.8308(6) 0.7281(5) 0.7697(7) 0.033(3) Uani 1 1 d . . .
H16A H 0.8860 0.7342 0.7796 0.039 Uiso 1 1 calc R . .
C6 C 0.9708(6) 0.9650(5) 0.5287(7) 0.041(3) Uani 1 1 d . . .
H6A H 0.9268 0.9872 0.4939 0.049 Uiso 1 1 calc R . .
H6B H 1.0086 0.9990 0.5525 0.049 Uiso 1 1 calc R . .
C9 C 0.8182(6) 0.9974(5) 0.5901(6) 0.039(3) Uani 1 1 d . . .
H9A H 0.7898 1.0249 0.6218 0.047 Uiso 1 1 calc R . .
H9B H 0.8258 1.0234 0.5445 0.047 Uiso 1 1 calc R . .
C15 C 0.7956(7) 0.7155(5) 0.8309(7) 0.040(3) Uani 1 1 d . . .
H15A H 0.8260 0.7121 0.8822 0.047 Uiso 1 1 calc R . .
C3 C 0.9271(6) 0.8282(5) 0.5093(6) 0.033(3) Uani 1 1 d . . .
H3A H 0.9720 0.8044 0.5410 0.039 Uiso 1 1 calc R . .
H3B H 0.8886 0.7950 0.4845 0.039 Uiso 1 1 calc R . .
C12 C 0.7073(7) 0.7227(5) 0.6809(8) 0.048(4) Uani 1 1 d . . .
H12A H 0.6771 0.7244 0.6294 0.058 Uiso 1 1 calc R . .
N1 N 0.8128(6) 0.8955(4) 0.5165(6) 0.041(3) Uani 1 1 d . . .
C19 C 0.9260(6) 0.6120(5) 0.5325(7) 0.039(3) Uani 1 1 d . . .
H19A H 0.9246 0.5631 0.5320 0.047 Uiso 1 1 calc R . .
C21 C 0.8745(7) 0.6351(5) 0.4564(6) 0.053(4) Uani 1 1 d . . .
H21A H 0.8205 0.6205 0.4542 0.079 Uiso 1 1 calc R . .
H21B H 0.8940 0.6167 0.4123 0.079 Uiso 1 1 calc R . .
H21C H 0.8759 0.6830 0.4539 0.079 Uiso 1 1 calc R . .
C22 C 0.9353(7) 0.6010(5) 0.6800(6) 0.040(3) Uani 1 1 d . . .
H22A H 0.9907 0.6152 0.6939 0.049 Uiso 1 1 calc R . .
H22B H 0.9090 0.6147 0.7225 0.049 Uiso 1 1 calc R . .
C13 C 0.6708(7) 0.7105(5) 0.7441(8) 0.045(4) Uani 1 1 d . . .
H13A H 0.6157 0.7043 0.7356 0.054 Uiso 1 1 calc R . .
C4 C 0.9556(7) 0.8649(6) 0.4466(7) 0.050(4) Uani 1 1 d . . .
H4A H 0.9102 0.8833 0.4096 0.059 Uiso 1 1 calc R . .
H4B H 0.9835 0.8346 0.4175 0.059 Uiso 1 1 calc R . .
C20 C 1.0121(6) 0.6323(5) 0.5364(7) 0.049(4) Uani 1 1 d . . .
H20A H 1.0297 0.6158 0.4902 0.073 Uiso 1 1 calc R . .
H20B H 1.0450 0.6138 0.5834 0.073 Uiso 1 1 calc R . .
H20C H 1.0161 0.6801 0.5380 0.073 Uiso 1 1 calc R . .
C11 C 0.7896(6) 0.7323(5) 0.6944(6) 0.026(3) Uani 1 1 d . . .
C1 C 0.8776(6) 0.8286(5) 0.6357(6) 0.028(3) Uani 1 1 d . . .
H1B H 0.8435 0.8534 0.6643 0.033 Uiso 1 1 calc R . .
H1C H 0.9294 0.8239 0.6710 0.033 Uiso 1 1 calc R . .
C17 C 0.6735(6) 0.6971(6) 0.8864(7) 0.053(4) Uani 1 1 d . . .
H17A H 0.6588 0.7396 0.9052 0.079 Uiso 1 1 calc R . .
H17B H 0.7091 0.6745 0.9286 0.079 Uiso 1 1 calc R . .
H17C H 0.6264 0.6705 0.8694 0.079 Uiso 1 1 calc R . .
C5 C 1.0105(8) 0.9201(6) 0.4810(7) 0.057(4) Uani 1 1 d . . .
H5A H 1.0583 0.9015 0.5141 0.068 Uiso 1 1 calc R . .
H5B H 1.0264 0.9452 0.4383 0.068 Uiso 1 1 calc R . .
S2 S 0.11743(15) 0.96077(12) 0.83172(17) 0.0242(7) Uani 1 1 d . . .
Si2 Si 0.17413(18) 1.21925(16) 0.8226(2) 0.0379(9) Uani 1 1 d . . .
O6 O 0.1717(4) 1.1835(4) 0.9074(4) 0.038(2) Uani 1 1 d . . .
O5 O 0.1739(4) 0.6795(3) 0.9456(4) 0.044(2) Uani 1 1 d . . .
H5O H 0.2137 0.6893 0.9792 0.066 Uiso 1 1 calc R . .
C30 C 0.0662(6) 0.8409(5) 0.8897(6) 0.025(3) Uani 1 1 d . . .
O4 O 0.0477(3) 0.9551(3) 0.7687(4) 0.0296(19) Uani 1 1 d . . .
C39 C 0.1962(6) 0.9756(5) 0.7820(6) 0.029(3) Uani 1 1 d . . .
C50 C 0.1775(5) 1.1148(5) 0.9195(6) 0.027(3) Uani 1 1 d . . .
H50A H 0.1905 1.1060 0.9762 0.032 Uiso 1 1 calc R . .
H50B H 0.2211 1.0979 0.8966 0.032 Uiso 1 1 calc R . .
C36 C 0.1456(6) 0.7364(5) 0.9012(6) 0.032(3) Uani 1 1 d . . .
H36A H 0.1917 0.7611 0.8899 0.038 Uiso 1 1 calc R . .
N3 N 0.0191(5) 0.8140(4) 0.8173(5) 0.026(2) Uani 1 1 d . . .
C45 C 0.3860(7) 1.0231(7) 0.6666(8) 0.070(5) Uani 1 1 d . . .
H45A H 0.3876 1.0707 0.6602 0.105 Uiso 1 1 calc R . .
H45B H 0.3777 1.0020 0.6153 0.105 Uiso 1 1 calc R . .
H45C H 0.4357 1.0080 0.6983 0.105 Uiso 1 1 calc R . .
C46 C 0.1025(5) 1.0774(5) 0.8839(6) 0.020(3) Uani 1 1 d . . .
H46A H 0.0915 1.0844 0.8262 0.024 Uiso 1 1 calc R . .
C40 C 0.1832(6) 0.9810(5) 0.7016(6) 0.037(3) Uani 1 1 d . . .
H40A H 0.1323 0.9735 0.6713 0.044 Uiso 1 1 calc R . .
C35 C 0.0987(6) 0.7822(5) 0.9435(6) 0.029(3) Uani 1 1 d . . .
H35A H 0.1358 0.8004 0.9897 0.035 Uiso 1 1 calc R . .
C44 C 0.2707(6) 0.9832(5) 0.8257(7) 0.045(3) Uani 1 1 d . . .
H44A H 0.2808 0.9784 0.8808 0.054 Uiso 1 1 calc R . .
C48 C 0.0382(7) 1.0823(6) 0.9988(7) 0.050(4) Uani 1 1 d . . .
H48A H 0.0881 1.0978 1.0299 0.075 Uiso 1 1 calc R . .
H48B H 0.0350 1.0347 1.0035 0.075 Uiso 1 1 calc R . .
H48C H -0.0053 1.1027 1.0178 0.075 Uiso 1 1 calc R . .
C29 C 0.1388(6) 0.8826(5) 0.8764(6) 0.024(3) Uani 1 1 d . . .
H29A H 0.1678 0.8567 0.8437 0.029 Uiso 1 1 calc R . .
H29B H 0.1743 0.8892 0.9275 0.029 Uiso 1 1 calc R . .
C52 C 0.2241(7) 1.1661(5) 0.7603(7) 0.052(4) Uani 1 1 d . . .
H52A H 0.1950 1.1251 0.7489 0.077 Uiso 1 1 calc R . .
H52B H 0.2776 1.1567 0.7880 0.077 Uiso 1 1 calc R . .
H52C H 0.2258 1.1889 0.7114 0.077 Uiso 1 1 calc R . .
C32 C -0.0492(6) 0.8463(6) 0.9599(7) 0.042(3) Uani 1 1 d . . .
H32A H -0.0862 0.8264 0.9156 0.050 Uiso 1 1 calc R . .
H32B H -0.0791 0.8761 0.9877 0.050 Uiso 1 1 calc R . .
C47 C 0.0334(6) 1.1004(5) 0.9147(6) 0.033(3) Uani 1 1 d . . .
H47A H 0.0335 1.1493 0.9120 0.040 Uiso 1 1 calc R . .
C31 C 0.0128(6) 0.8838(5) 0.9304(6) 0.031(3) Uani 1 1 d . . .
H31A H 0.0460 0.9069 0.9747 0.038 Uiso 1 1 calc R . .
H31B H -0.0128 0.9174 0.8930 0.038 Uiso 1 1 calc R . .
C43 C 0.3315(6) 0.9983(5) 0.7864(8) 0.044(4) Uani 1 1 d . . .
H43A H 0.3829 1.0038 0.8164 0.053 Uiso 1 1 calc R . .
N4 N 0.1168(4) 1.0068(4) 0.8993(5) 0.023(2) Uani 1 1 d . . .
C42 C 0.3199(7) 1.0054(5) 0.7063(8) 0.042(3) Uani 1 1 d . . .
C37 C 0.0968(6) 0.7121(5) 0.8242(6) 0.034(3) Uani 1 1 d . . .
H37A H 0.0542 0.6835 0.8347 0.040 Uiso 1 1 calc R . .
H37B H 0.1302 0.6860 0.7962 0.040 Uiso 1 1 calc R . .
C34 C 0.0339(6) 0.7455(5) 0.9739(6) 0.035(3) Uani 1 1 d . . .
H34A H -0.0030 0.7255 0.9297 0.042 Uiso 1 1 calc R . .
H34B H 0.0573 0.7100 1.0096 0.042 Uiso 1 1 calc R . .
C38 C 0.0606(6) 0.7711(5) 0.7719(6) 0.039(3) Uani 1 1 d . . .
H38A H 0.1027 0.7959 0.7543 0.046 Uiso 1 1 calc R . .
H38B H 0.0237 0.7548 0.7253 0.046 Uiso 1 1 calc R . .
C41 C 0.2440(6) 0.9973(5) 0.6655(6) 0.032(3) Uani 1 1 d . . .
H41A H 0.2334 1.0031 0.6106 0.039 Uiso 1 1 calc R . .
C33 C -0.0092(7) 0.7919(6) 1.0162(7) 0.053(4) Uani 1 1 d . . .
H33A H 0.0279 0.8120 1.0602 0.064 Uiso 1 1 calc R . .
H33B H -0.0494 0.7677 1.0376 0.064 Uiso 1 1 calc R . .
S3 S 0.33663(15) 0.76484(13) 0.12058(17) 0.0282(8) Uani 1 1 d . . .
S4 S 0.61722(14) 0.97984(14) 0.34358(17) 0.0273(8) Uani 1 1 d . . .
Si4 Si 0.71713(19) 1.24765(18) 0.3797(2) 0.0511(11) Uani 1 1 d . . .
Si3 Si 0.3203(2) 0.51158(17) 0.1715(2) 0.0495(11) Uani 1 1 d . . .
O9 O 0.4084(4) 0.5446(3) 0.1787(4) 0.039(2) Uani 1 1 d . . .
O7 O 0.2774(4) 0.7649(3) 0.0478(4) 0.0334(19) Uani 1 1 d . . .
O10 O 0.5441(3) 0.9812(3) 0.2846(4) 0.036(2) Uani 1 1 d . . .
N6 N 0.4093(4) 0.7220(4) 0.1286(5) 0.023(2) Uani 1 1 d . . .
C62 C 0.4711(6) 0.9834(6) 0.0405(6) 0.043(3) Uani 1 1 d . . .
H62A H 0.5035 1.0207 0.0642 0.051 Uiso 1 1 calc R . .
H62B H 0.4266 1.0010 0.0018 0.051 Uiso 1 1 calc R . .
O8 O 0.4306(4) 1.0518(3) 0.1738(4) 0.042(2) Uani 1 1 d . . .
H8O H 0.4748 1.0423 0.2008 0.063 Uiso 1 1 calc R . .
C86 C 0.5668(5) 0.8554(5) 0.3905(6) 0.026(3) Uani 1 1 d . . .
O12 O 0.6774(4) 1.1948(3) 0.4316(4) 0.042(2) Uani 1 1 d . . .
C66 C 0.2683(6) 0.9517(5) 0.0575(6) 0.034(3) Uani 1 1 d . . .
H66A H 0.2516 0.9271 0.1001 0.041 Uiso 1 1 calc R . .
H66B H 0.2208 0.9648 0.0194 0.041 Uiso 1 1 calc R . .
O11 O 0.6663(4) 0.6883(3) 0.4264(4) 0.044(2) Uani 1 1 d . . .
H11O H 0.7000 0.6958 0.4670 0.066 Uiso 1 1 calc R . .
C74 C 0.3977(6) 0.6508(5) 0.1133(7) 0.033(3) Uani 1 1 d . . .
H74A H 0.3406 0.6423 0.0936 0.040 Uiso 1 1 calc R . .
C59 C 0.4363(6) 0.8448(5) 0.0228(6) 0.035(3) Uani 1 1 d . . .
H59A H 0.4013 0.8101 -0.0038 0.042 Uiso 1 1 calc R . .
H59B H 0.4800 0.8231 0.0587 0.042 Uiso 1 1 calc R . .
N7 N 0.5157(5) 0.8328(4) 0.3166(6) 0.034(3) Uani 1 1 d . . .
C80 C 0.2614(7) 0.5616(6) 0.2280(7) 0.060(4) Uani 1 1 d . . .
H80A H 0.2522 0.6051 0.2043 0.091 Uiso 1 1 calc R . .
H80B H 0.2900 0.5659 0.2819 0.091 Uiso 1 1 calc R . .
H80C H 0.2110 0.5400 0.2273 0.091 Uiso 1 1 calc R . .
C97 C 0.7320(7) 1.0216(6) 0.1728(7) 0.048(4) Uani 1 1 d . . .
H97A H 0.7172 1.0319 0.1190 0.057 Uiso 1 1 calc R . .
C100 C 0.7726(6) 0.9955(5) 0.3293(6) 0.038(3) Uani 1 1 d . . .
H10C H 0.7861 0.9857 0.3834 0.045 Uiso 1 1 calc R . .
C72 C 0.3224(6) 0.7440(5) 0.2740(7) 0.037(3) Uani 1 1 d . . .
H72A H 0.3776 0.7496 0.2871 0.044 Uiso 1 1 calc R . .
C91 C 0.5997(6) 0.7921(5) 0.4370(6) 0.032(3) Uani 1 1 d . . .
H91A H 0.6395 0.8069 0.4830 0.038 Uiso 1 1 calc R . .
C98 C 0.8127(7) 1.0207(5) 0.2071(7) 0.035(3) Uani 1 1 d . . .
C90 C 0.5361(6) 0.7558(6) 0.4687(7) 0.043(3) Uani 1 1 d . . .
H90A H 0.5605 0.7190 0.5017 0.052 Uiso 1 1 calc R . .
H90B H 0.4981 0.7370 0.4244 0.052 Uiso 1 1 calc R . .
C61 C 0.5206(7) 0.9388(6) -0.0010(7) 0.053(4) Uani 1 1 d . . .
H61A H 0.5405 0.9641 -0.0412 0.063 Uiso 1 1 calc R . .
H61B H 0.5661 0.9219 0.0370 0.063 Uiso 1 1 calc R . .
C71 C 0.2815(7) 0.7303(5) 0.3301(6) 0.031(3) Uani 1 1 d . . .
H71A H 0.3089 0.7270 0.3827 0.038 Uiso 1 1 calc R . .
C106 C 0.6889(6) 1.1257(4) 0.4350(6) 0.031(3) Uani 1 1 d . . .
H10L H 0.7147 1.1127 0.4885 0.037 Uiso 1 1 calc R . .
H10M H 0.7234 1.1127 0.3990 0.037 Uiso 1 1 calc R . .
C93 C 0.5873(6) 0.7307(5) 0.3105(6) 0.036(3) Uani 1 1 d . . .
H93A H 0.6158 0.7046 0.2775 0.044 Uiso 1 1 calc R . .
H93B H 0.5435 0.7039 0.3216 0.044 Uiso 1 1 calc R . .
C87 C 0.5171(6) 0.8954(5) 0.4367(7) 0.043(3) Uani 1 1 d . . .
H87A H 0.5523 0.9157 0.4819 0.051 Uiso 1 1 calc R . .
H87B H 0.4912 0.9312 0.4030 0.051 Uiso 1 1 calc R . .
C94 C 0.5556(6) 0.7918(5) 0.2679(6) 0.038(3) Uani 1 1 d . . .
H94A H 0.5992 0.8167 0.2533 0.045 Uiso 1 1 calc R . .
H94B H 0.5183 0.7798 0.2195 0.045 Uiso 1 1 calc R . .
N8 N 0.6260(4) 1.0194(4) 0.4181(4) 0.020(2) Uani 1 1 d . . .
C99 C 0.8291(6) 1.0084(5) 0.2857(7) 0.034(3) Uani 1 1 d . . .
H99A H 0.8824 1.0087 0.3118 0.041 Uiso 1 1 calc R . .
C88 C 0.4551(7) 0.8568(5) 0.4661(7) 0.046(4) Uani 1 1 d . . .
H88A H 0.4160 0.8403 0.4212 0.056 Uiso 1 1 calc R . .
H88B H 0.4277 0.8858 0.4972 0.056 Uiso 1 1 calc R . .
C68 C 0.2029(6) 0.7421(5) 0.1770(6) 0.033(3) Uani 1 1 d . . .
H68A H 0.1752 0.7462 0.1246 0.039 Uiso 1 1 calc R . .
C103 C 0.5526(7) 1.1085(6) 0.4624(8) 0.055(4) Uani 1 1 d . . .
H10E H 0.5513 1.1573 0.4651 0.065 Uiso 1 1 calc R . .
C89 C 0.4917(7) 0.7988(5) 0.5166(7) 0.048(4) Uani 1 1 d . . .
H89A H 0.5280 0.8152 0.5636 0.058 Uiso 1 1 calc R . .
H89B H 0.4501 0.7730 0.5337 0.058 Uiso 1 1 calc R . .
C77 C 0.4037(7) 0.6524(6) -0.0294(7) 0.063(4) Uani 1 1 d . . .
H77A H 0.3490 0.6377 -0.0410 0.094 Uiso 1 1 calc R . .
H77B H 0.4313 0.6345 -0.0683 0.094 Uiso 1 1 calc R . .
H77C H 0.4052 0.7003 -0.0310 0.094 Uiso 1 1 calc R . .
C75 C 0.4429(7) 0.6289(6) 0.0509(7) 0.048(4) Uani 1 1 d . . .
H75A H 0.4416 0.5800 0.0497 0.057 Uiso 1 1 calc R . .
C65 C 0.3140(6) 1.0130(6) 0.0910(7) 0.040(3) Uani 1 1 d . . .
H65A H 0.3253 1.0404 0.0479 0.048 Uiso 1 1 calc R . .
H65B H 0.2821 1.0392 0.1206 0.048 Uiso 1 1 calc R . .
C102 C 0.6113(6) 1.0919(5) 0.4125(7) 0.035(3) Uani 1 1 d . . .
H10D H 0.5879 1.1031 0.3572 0.042 Uiso 1 1 calc R . .
C63 C 0.4399(6) 0.9473(5) 0.1033(6) 0.027(3) Uani 1 1 d . . .
H63A H 0.4858 0.9321 0.1432 0.032 Uiso 1 1 calc R . .
C58 C 0.3906(6) 0.8854(5) 0.0713(6) 0.027(3) Uani 1 1 d . . .
C69 C 0.1643(6) 0.7282(5) 0.2366(8) 0.045(4) Uani 1 1 d . . .
H69A H 0.1090 0.7234 0.2238 0.054 Uiso 1 1 calc R . .
C67 C 0.2826(6) 0.7499(5) 0.1962(6) 0.026(3) Uani 1 1 d . . .
C95 C 0.6929(6) 0.9978(5) 0.2886(6) 0.021(3) Uani 1 1 d . . .
C96 C 0.6757(6) 1.0086(5) 0.2121(7) 0.037(3) Uani 1 1 d . . .
H96A H 0.6226 1.0070 0.1852 0.044 Uiso 1 1 calc R . .
C73 C 0.1565(7) 0.7048(7) 0.3768(7) 0.065(4) Uani 1 1 d . . .
H73A H 0.1144 0.7368 0.3757 0.097 Uiso 1 1 calc R . .
H73B H 0.1922 0.7063 0.4277 0.097 Uiso 1 1 calc R . .
H73C H 0.1339 0.6609 0.3680 0.097 Uiso 1 1 calc R . .
C64 C 0.3905(6) 0.9929(5) 0.1445(6) 0.031(3) Uani 1 1 d . . .
H64A H 0.3773 0.9685 0.1896 0.037 Uiso 1 1 calc R . .
C104 C 0.5773(9) 1.0845(7) 0.5481(8) 0.098(6) Uani 1 1 d . . .
H10F H 0.5375 1.0974 0.5775 0.148 Uiso 1 1 calc R . .
H10G H 0.6277 1.1042 0.5719 0.148 Uiso 1 1 calc R . .
H10H H 0.5824 1.0367 0.5488 0.148 Uiso 1 1 calc R . .
C70 C 0.2011(6) 0.7209(5) 0.3136(7) 0.035(3) Uani 1 1 d . . .
C92 C 0.6430(6) 0.7487(6) 0.3871(6) 0.030(3) Uani 1 1 d . . .
H92A H 0.6898 0.7723 0.3761 0.036 Uiso 1 1 calc R . .
C78 C 0.4240(6) 0.6138(5) 0.1895(6) 0.039(3) Uani 1 1 d . . .
H78A H 0.4809 0.6208 0.2088 0.047 Uiso 1 1 calc R . .
H78B H 0.3960 0.6311 0.2291 0.047 Uiso 1 1 calc R . .
C57 C 0.3751(6) 0.8456(5) 0.1421(6) 0.035(3) Uani 1 1 d . . .
H57A H 0.3379 0.8705 0.1668 0.042 Uiso 1 1 calc R . .
H57B H 0.4250 0.8421 0.1807 0.042 Uiso 1 1 calc R . .
N5 N 0.3179(5) 0.9099(4) 0.0191(5) 0.031(3) Uani 1 1 d . . .
C101 C 0.8766(6) 1.0303(6) 0.1630(7) 0.048(4) Uani 1 1 d . . .
H01A H 0.8743 0.9954 0.1242 0.072 Uiso 1 1 calc R . .
H01B H 0.9274 1.0290 0.1991 0.072 Uiso 1 1 calc R . .
H01C H 0.8700 1.0728 0.1366 0.072 Uiso 1 1 calc R . .
C60 C 0.4705(7) 0.8821(5) -0.0390(7) 0.050(4) Uani 1 1 d . . .
H60A H 0.5028 0.8521 -0.0639 0.060 Uiso 1 1 calc R . .
H60B H 0.4274 0.8989 -0.0799 0.060 Uiso 1 1 calc R . .
C84 C 0.2575(7) 0.3940(5) 0.2096(7) 0.058(4) Uani 1 1 d . . .
H84A H 0.2650 0.3498 0.2315 0.087 Uiso 1 1 calc R . .
H84B H 0.2306 0.3914 0.1548 0.087 Uiso 1 1 calc R . .
H84C H 0.2256 0.4196 0.2389 0.087 Uiso 1 1 calc R . .
C53 C 0.2257(6) 1.2991(6) 0.8480(8) 0.047(4) Uani 1 1 d . . .
C56 C 0.2238(7) 1.3372(6) 0.7701(7) 0.059(4) Uani 1 1 d . . .
H56A H 0.2507 1.3793 0.7815 0.088 Uiso 1 1 calc R . .
H56B H 0.1693 1.3449 0.7441 0.088 Uiso 1 1 calc R . .
H56C H 0.2503 1.3114 0.7360 0.088 Uiso 1 1 calc R . .
C54 C 0.1882(7) 1.3389(6) 0.9045(8) 0.070(5) Uani 1 1 d . . .
H54A H 0.2165 1.3804 0.9162 0.105 Uiso 1 1 calc R . .
H54B H 0.1907 1.3141 0.9528 0.105 Uiso 1 1 calc R . .
H54C H 0.1333 1.3479 0.8808 0.105 Uiso 1 1 calc R . .
C51 C 0.0719(6) 1.2350(6) 0.7694(7) 0.071(4) Uani 1 1 d . . .
H51A H 0.0453 1.2633 0.8010 0.106 Uiso 1 1 calc R . .
H51B H 0.0437 1.1934 0.7596 0.106 Uiso 1 1 calc R . .
H51C H 0.0731 1.2565 0.7197 0.106 Uiso 1 1 calc R . .
C85 C 0.6375(5) 0.8966(5) 0.3738(6) 0.022(3) Uani 1 1 d . . .
H85A H 0.6591 0.8739 0.3328 0.026 Uiso 1 1 calc R . .
H85B H 0.6789 0.8969 0.4216 0.026 Uiso 1 1 calc R . .
C25 C 0.7808(7) 0.4742(7) 0.6671(7) 0.054(4) Uani 1 1 d . . .
C82 C 0.3873(8) 0.3866(6) 0.1675(8) 0.075(5) Uani 1 1 d . . .
H82A H 0.3968 0.3430 0.1909 0.113 Uiso 1 1 calc R . .
H82B H 0.4375 0.4083 0.1679 0.113 Uiso 1 1 calc R . .
H82C H 0.3583 0.3823 0.1137 0.113 Uiso 1 1 calc R . .
C28 C 0.7416(8) 0.4110(6) 0.7009(8) 0.077(5) Uani 1 1 d . . .
H28A H 0.6864 0.4075 0.6750 0.116 Uiso 1 1 calc R . .
H28B H 0.7453 0.4161 0.7571 0.116 Uiso 1 1 calc R . .
H28C H 0.7696 0.3713 0.6908 0.116 Uiso 1 1 calc R . .
C81 C 0.3387(7) 0.4277(6) 0.2151(8) 0.050(4) Uani 1 1 d . . .
C55 C 0.3108(6) 1.2854(5) 0.8868(7) 0.059(4) Uani 1 1 d . . .
H55A H 0.3385 1.3270 0.8999 0.088 Uiso 1 1 calc R . .
H55B H 0.3363 1.2606 0.8510 0.088 Uiso 1 1 calc R . .
H55C H 0.3122 1.2600 0.9345 0.088 Uiso 1 1 calc R . .
C112 C 0.6909(8) 1.3099(6) 0.2338(8) 0.077(5) Uani 1 1 d . . .
H11G H 0.6567 1.3137 0.1822 0.116 Uiso 1 1 calc R . .
H11H H 0.7436 1.2970 0.2279 0.116 Uiso 1 1 calc R . .
H11I H 0.6934 1.3522 0.2606 0.116 Uiso 1 1 calc R . .
C109 C 0.6580(8) 1.2583(7) 0.2813(8) 0.063(4) Uani 1 1 d . . .
C26 C 0.7715(8) 0.4670(7) 0.5782(7) 0.085(5) Uani 1 1 d . . .
H26A H 0.7157 0.4648 0.5541 0.128 Uiso 1 1 calc R . .
H26B H 0.7977 0.4269 0.5664 0.128 Uiso 1 1 calc R . .
H26C H 0.7953 0.5048 0.5574 0.128 Uiso 1 1 calc R . .
C76 C 0.5300(6) 0.6494(6) 0.0691(8) 0.067(4) Uani 1 1 d . . .
H76A H 0.5546 0.6342 0.1213 0.100 Uiso 1 1 calc R . .
H76B H 0.5337 0.6972 0.0668 0.100 Uiso 1 1 calc R . .
H76C H 0.5569 0.6299 0.0305 0.100 Uiso 1 1 calc R . .
C79 C 0.2675(7) 0.5039(7) 0.0673(7) 0.072(4) Uani 1 1 d . . .
H79A H 0.2991 0.4777 0.0383 0.109 Uiso 1 1 calc R . .
H79B H 0.2591 0.5476 0.0439 0.109 Uiso 1 1 calc R . .
H79C H 0.2168 0.4825 0.0653 0.109 Uiso 1 1 calc R . .
C27 C 0.7333(7) 0.5346(6) 0.6824(9) 0.077(5) Uani 1 1 d . . .
H27A H 0.6788 0.5299 0.6546 0.115 Uiso 1 1 calc R . .
H27B H 0.7560 0.5740 0.6640 0.115 Uiso 1 1 calc R . .
H27C H 0.7347 0.5385 0.7385 0.115 Uiso 1 1 calc R . .
C83 C 0.3815(7) 0.4333(6) 0.3003(7) 0.068(4) Uani 1 1 d . . .
H83A H 0.3916 0.3894 0.3226 0.102 Uiso 1 1 calc R . .
H83B H 0.3489 0.4578 0.3299 0.102 Uiso 1 1 calc R . .
H83C H 0.4313 0.4562 0.3029 0.102 Uiso 1 1 calc R . .
C110 C 0.5753(8) 1.2719(13) 0.2826(10) 0.220(15) Uani 1 1 d . . .
H11A H 0.5461 1.2780 0.2291 0.329 Uiso 1 1 calc R . .
H11B H 0.5717 1.3116 0.3129 0.329 Uiso 1 1 calc R . .
H11C H 0.5531 1.2349 0.3065 0.329 Uiso 1 1 calc R . .
C107 C 0.7182(10) 1.3275(6) 0.4335(8) 0.111(7) Uani 1 1 d . . .
H10N H 0.6643 1.3406 0.4345 0.166 Uiso 1 1 calc R . .
H10O H 0.7431 1.3612 0.4070 0.166 Uiso 1 1 calc R . .
H10P H 0.7477 1.3221 0.4870 0.166 Uiso 1 1 calc R . .
C49 C -0.0453(6) 1.0772(5) 0.8646(7) 0.051(4) Uani 1 1 d . . .
H49A H -0.0475 1.0893 0.8100 0.076 Uiso 1 1 calc R . .
H49B H -0.0887 1.0980 0.8833 0.076 Uiso 1 1 calc R . .
H49C H -0.0494 1.0296 0.8686 0.076 Uiso 1 1 calc R . .
C108 C 0.8183(7) 1.2267(10) 0.3803(9) 0.151(9) Uani 1 1 d . . .
H10Q H 0.8203 1.1858 0.3515 0.226 Uiso 1 1 calc R . .
H10R H 0.8466 1.2210 0.4342 0.226 Uiso 1 1 calc R . .
H10S H 0.8428 1.2618 0.3556 0.226 Uiso 1 1 calc R . .
C105 C 0.4700(7) 1.0874(6) 0.4294(9) 0.095(6) Uani 1 1 d . . .
H10I H 0.4545 1.1032 0.3756 0.143 Uiso 1 1 calc R . .
H10J H 0.4347 1.1058 0.4609 0.143 Uiso 1 1 calc R . .
H10K H 0.4668 1.0396 0.4300 0.143 Uiso 1 1 calc R . .
C23 C 0.9357(8) 0.3982(6) 0.7177(9) 0.089(5) Uani 1 1 d . . .
H23A H 0.9336 0.3843 0.6638 0.133 Uiso 1 1 calc R . .
H23B H 0.9099 0.3654 0.7447 0.133 Uiso 1 1 calc R . .
H23C H 0.9906 0.4028 0.7444 0.133 Uiso 1 1 calc R . .
C24 C 0.8891(6) 0.5062(7) 0.8201(6) 0.077(5) Uani 1 1 d . . .
H24A H 0.8624 0.5483 0.8206 0.115 Uiso 1 1 calc R . .
H24B H 0.9441 0.5107 0.8462 0.115 Uiso 1 1 calc R . .
H24C H 0.8636 0.4734 0.8475 0.115 Uiso 1 1 calc R . .
C111 C 0.6611(14) 1.1929(9) 0.2361(10) 0.197(12) Uani 1 1 d . . .
H11D H 0.6301 1.1973 0.1831 0.295 Uiso 1 1 calc R . .
H11E H 0.6396 1.1574 0.2631 0.295 Uiso 1 1 calc R . .
H11F H 0.7156 1.1829 0.2337 0.295 Uiso 1 1 calc R . .
H3N H 0.004(5) 0.851(4) 0.791(5) 0.030 Uiso 1 1 d . . .
H1N H 0.792(6) 0.865(5) 0.511(6) 0.030 Uiso 1 1 d . . .
H5N H 0.299(5) 0.878(4) -0.010(5) 0.030 Uiso 1 1 d . . .
H7N H 0.506(5) 0.867(5) 0.291(6) 0.030 Uiso 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
S1 O1 1.449(6) . ?
S1 N2 1.508(8) . ?
S1 C11 1.769(11) . ?
S1 C1 1.796(10) . ?
Si1 O3 1.641(8) . ?
Si1 C25 1.842(12) . ?
Si1 C24 1.847(11) . ?
Si1 C23 1.897(12) . ?
N2 C18 1.466(12) . ?
C2 N1 1.508(13) . ?
C2 C7 1.527(13) . ?
C2 C3 1.541(14) . ?
C2 C1 1.553(14) . ?
O2 C8 1.396(11) . ?
C7 C8 1.529(14) . ?
C7 C6 1.545(13) . ?
O3 C22 1.444(12) . ?
C10 N1 1.472(14) . ?
C10 C9 1.509(14) . ?
C18 C19 1.521(14) . ?
C18 C22 1.535(13) . ?
C14 C13 1.358(15) . ?
C14 C15 1.392(15) . ?
C14 C17 1.539(15) . ?
C8 C9 1.529(12) . ?
C16 C15 1.361(14) . ?
C16 C11 1.373(13) . ?
C6 C5 1.499(14) . ?
C3 C4 1.496(14) . ?
C12 C13 1.406(15) . ?
C12 C11 1.418(14) . ?
C19 C21 1.524(14) . ?
C19 C20 1.543(14) . ?
C4 C5 1.523(15) . ?
S2 O4 1.472(6) . ?
S2 N4 1.514(8) . ?
S2 C29 1.784(10) . ?
S2 C39 1.793(10) . ?
Si2 O6 1.665(8) . ?
Si2 C51 1.864(10) . ?
Si2 C52 1.872(11) . ?
Si2 C53 1.873(11) . ?
O6 C50 1.420(11) . ?
O5 C36 1.429(11) . ?
C30 N3 1.473(12) . ?
C30 C31 1.551(13) . ?
C30 C35 1.560(14) . ?
C30 C29 1.581(13) . ?
C39 C44 1.376(13) . ?
C39 C40 1.385(13) . ?
C50 C46 1.533(12) . ?
C36 C37 1.526(13) . ?
C36 C35 1.527(14) . ?
N3 C38 1.467(12) . ?
C45 C42 1.503(15) . ?
C46 N4 1.480(12) . ?
C46 C47 1.491(13) . ?
C40 C41 1.380(13) . ?
C35 C34 1.538(13) . ?
C44 C43 1.408(14) . ?
C48 C47 1.505(13) . ?
C32 C31 1.500(13) . ?
C32 C33 1.555(14) . ?
C47 C49 1.546(13) . ?
C43 C42 1.385(15) . ?
C42 C41 1.380(14) . ?
C37 C38 1.568(13) . ?
C34 C33 1.493(14) . ?
S3 O7 1.471(6) . ?
S3 N6 1.522(8) . ?
S3 C57 1.794(10) . ?
S3 C67 1.798(10) . ?
S4 O10 1.470(6) . ?
S4 N8 1.516(8) . ?
S4 C85 1.795(10) . ?
S4 C95 1.819(9) . ?
Si4 O12 1.652(8) . ?
Si4 C108 1.812(13) . ?
Si4 C109 1.833(14) . ?
Si4 C107 1.882(13) . ?
Si3 O9 1.659(7) . ?
Si3 C80 1.865(11) . ?
Si3 C81 1.878(12) . ?
Si3 C79 1.878(11) . ?
O9 C78 1.447(12) . ?
N6 C74 1.487(12) . ?
C62 C63 1.513(13) . ?
C62 C61 1.534(14) . ?
O8 C64 1.434(11) . ?
C86 N7 1.490(12) . ?
C86 C87 1.534(14) . ?
C86 C85 1.566(13) . ?
C86 C91 1.574(13) . ?
O12 C106 1.424(11) . ?
C66 N5 1.471(13) . ?
C66 C65 1.535(14) . ?
O11 C92 1.432(12) . ?
C74 C78 1.522(14) . ?
C74 C75 1.536(15) . ?
C59 C58 1.521(13) . ?
C59 C60 1.539(14) . ?
N7 C94 1.467(13) . ?
C97 C96 1.334(14) . ?
C97 C98 1.413(14) . ?
C100 C99 1.387(14) . ?
C100 C95 1.428(12) . ?
C72 C71 1.355(14) . ?
C72 C67 1.404(13) . ?
C91 C90 1.527(14) . ?
C91 C92 1.543(14) . ?
C98 C99 1.371(14) . ?
C98 C101 1.490(14) . ?
C90 C89 1.528(14) . ?
C61 C60 1.521(14) . ?
C71 C70 1.385(14) . ?
C106 C102 1.500(13) . ?
C93 C94 1.500(13) . ?
C93 C92 1.535(13) . ?
C87 C88 1.508(15) . ?
N8 C102 1.502(12) . ?
C88 C89 1.539(14) . ?
C68 C67 1.371(12) . ?
C68 C69 1.379(14) . ?
C103 C105 1.502(15) . ?
C103 C102 1.511(15) . ?
C103 C104 1.554(17) . ?
C77 C75 1.514(15) . ?
C75 C76 1.544(15) . ?
C65 C64 1.525(12) . ?
C63 C64 1.541(14) . ?
C63 C58 1.567(13) . ?
C58 N5 1.492(12) . ?
C58 C57 1.551(14) . ?
C69 C70 1.380(14) . ?
C95 C96 1.330(13) . ?
C73 C70 1.510(14) . ?
C84 C81 1.560(14) . ?
C53 C54 1.526(15) . ?
C53 C55 1.527(14) . ?
C53 C56 1.565(16) . ?
C25 C26 1.540(15) . ?
C25 C27 1.540(17) . ?
C25 C28 1.627(16) . ?
C82 C81 1.549(15) . ?
C81 C83 1.533(15) . ?
C112 C109 1.524(16) . ?
C109 C110 1.471(17) . ?
C109 C111 1.56(2) . ?
