
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_sh3606
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2
_space_group_name_Hall           '-P 1'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a                   14.3312(6)
_cell_length_b                   14.5090(6)
_cell_length_c                   18.7640(7)
_cell_angle_alpha                76.002(2)
_cell_angle_beta                 75.523(2)
_cell_angle_gamma                67.328(2)
_cell_volume                     3439.27
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si4 Si 0.26776(3) 0.32826(3) 0.22883(2)
Si3 Si 0.10121(3) 0.32509(3) 0.25781(2)
Si2 Si 0.14155(3) 0.17481(3) 0.23280(2)
Si1 Si 0.30780(3) 0.17488(3) 0.17640(2)
N1 N 0.34306(9) 0.17491(9) 0.07871(6)
N2 N 0.42655(9) 0.08104(9) 0.19519(7)
C1 C 0.44912(12) 0.11762(12) 0.06547(9)
H1 H 0.4878 0.1142 0.0164
C2 C 0.49158(12) 0.06882(12) 0.12567(9)
H2 H 0.5622 0.0279 0.1219
C3 C 0.28260(12) 0.17614(11) 0.02407(8)
C4 C 0.17960(12) 0.26161(12) 0.03149(8)
H4A H 0.1416 0.2523 0.0824
H4B H 0.1400 0.2612 -0.0040
H4C H 0.1907 0.3265 0.0209
C5 C 0.34017(14) 0.19302(13) -0.05605(8)
H5A H 0.3607 0.2522 -0.0634
H5B H 0.2951 0.2045 -0.0913
H5C H 0.4014 0.1331 -0.0645
C6 C 0.26605(16) 0.07486(13) 0.03805(10)
H6A H 0.3327 0.0198 0.0352
H6B H 0.2300 0.0744 0.0002
H6C H 0.2249 0.0654 0.0877
C7 C 0.45177(12) -0.00579(11) 0.25690(9)
C8 C 0.38537(14) 0.02578(12) 0.32977(9)
H8A H 0.4046 0.0767 0.3428
H8B H 0.3956 -0.0334 0.3694
H8C H 0.3130 0.0544 0.3242
C9 C 0.43408(15) -0.09485(13) 0.23960(11)
H9A H 0.3628 -0.0742 0.2328
H9B H 0.4475 -0.1514 0.2811
H9C H 0.4806 -0.1161 0.1938
C10 C 0.56381(14) -0.03793(15) 0.26558(13)
H10A H 0.6091 -0.0637 0.2208
H10B H 0.5771 -0.0912 0.3092
H10C H 0.5771 0.0205 0.2724
C11 C 0.05773(12) 0.09816(12) 0.23744(8)
C12 C -0.02646(14) 0.13798(14) 0.19903(9)
C13A C -0.1017(3) 0.0948(4) 0.2083(3)
H13A H -0.1618 0.1302 0.1867
C14A C -0.0856(3) -0.0005(3) 0.2497(2)
C15A C -0.0028(3) -0.0425(4) 0.2867(3)
H15A H 0.0029 -0.1051 0.3191
C16 C 0.07746(14) 0.00014(13) 0.28090(8)
C17 C -0.06013(13) 0.24385(14) 0.15484(9)
H17 H -0.0060 0.2732 0.1510
C18 C -0.16134(15) 0.31305(18) 0.19402(12)
H18A H -0.2161 0.2862 0.1986
H18B H -0.1791 0.3813 0.1647
H18C H -0.1535 0.3158 0.2438
C19 C -0.07021(16) 0.24446(17) 0.07539(10)
H19A H -0.0083 0.1949 0.0522
H19B H -0.0785 0.3121 0.0461
H19C H -0.1303 0.2268 0.0770
C20A C -0.1588(3) -0.0553(3) 0.2524(2)
H20A H -0.2287 -0.0028 0.2605
C21 C -0.1611(2) -0.1316(2) 0.31109(17)
H21A H -0.0968 -0.1891 0.3049
H21B H -0.2190 -0.1528 0.3130
H21C H -0.1693 -0.1076 0.3576
C22 C -0.14717(18) -0.08150(18) 0.17204(15)
H22A H -0.0759 -0.1233 0.1558
H22B H -0.1658 -0.0186 0.1362
H22C H -0.1927 -0.1187 0.1747
C23 C 0.15715(14) -0.04105(12) 0.33121(9)
C24 C 0.10747(15) -0.01012(14) 0.40785(9)
H24A H 0.0786 0.0639 0.4025
H24B H 0.1593 -0.0361 0.4401
H24C H 0.0526 -0.0383 0.4301
C25 C 0.21192(18) -0.15600(13) 0.34057(12)
H25A H 0.1638 -0.1897 0.3704
H25B H 0.2702 -0.1748 0.3660
H25C H 0.2367 -0.1771 0.2914
C26 C -0.03064(11) 0.42079(11) 0.28222(8)
C27 C -0.06393(11) 0.50982(11) 0.23030(8)
C28 C -0.16589(13) 0.57495(13) 0.24175(10)
H28 H -0.1872 0.6347 0.2065
C29 C -0.23654(13) 0.55510(15) 0.30276(11)
C30 C -0.20278(13) 0.46915(15) 0.35426(10)
H30 H -0.2503 0.4552 0.3970
C31 C -0.10107(12) 0.40161(13) 0.34600(9)
C32 C 0.00573(12) 0.53447(11) 0.15919(8)
H32 H 0.0777 0.4896 0.1645
C33 C -0.01978(14) 0.50955(13) 0.09351(9)
H33A H -0.0076 0.4369 0.1012
H33B H 0.0240 0.5280 0.0474
H33C H -0.0921 0.5478 0.0897
C34 C 0.00299(16) 0.64384(13) 0.14241(10)
H34A H -0.0638 0.6893 0.1295
H34B H 0.0577 0.6512 0.1004
H34C H 0.0133 0.6612 0.1865
C35 C -0.34786(14) 0.62562(18) 0.31062(14)
H35A H -0.3534 0.6768 0.2639
C36A C -0.3676(7) 0.6824(7) 0.3725(5)
H36A H -0.3147 0.7128 0.3643
H36B H -0.4353 0.7358 0.3738
H36C H -0.3658 0.6358 0.4201
C37A C -0.4218(6) 0.5752(8) 0.3152(10)
H37A H -0.4022 0.5402 0.2723
H37B H -0.4213 0.5259 0.3614
H37C H -0.4908 0.6259 0.3151
C38 C -0.07135(13) 0.30925(14) 0.40542(9)
H38 H 0.0050 0.2761 0.3945
C39 C -0.09955(17) 0.33890(19) 0.48308(10)
H39A H -0.0726 0.3920 0.4819
H39B H -0.0696 0.2795 0.5191
H39C H -0.1744 0.3641 0.4979
C40 C -0.11895(16) 0.23225(16) 0.40385(12)
H40A H -0.1939 0.2639 0.4116
H40B H -0.0992 0.1743 0.4435
H40C H -0.0943 0.2091 0.3554
C41 C 0.26885(10) 0.46144(10) 0.17890(7)
C42 C 0.24050(11) 0.53704(11) 0.22409(8)
C43 C 0.24640(12) 0.63248(11) 0.19206(8)
H43 H 0.2263 0.6820 0.2233
C44 C 0.28031(12) 0.65777(11) 0.11665(8)
C45 C 0.30594(12) 0.58496(11) 0.07278(8)
H45 H 0.3292 0.6007 0.0208
C46 C 0.29925(10) 0.48886(10) 0.10136(7)
C47 C 0.20516(12) 0.52108(11) 0.30827(8)
H47 H 0.2033 0.4508 0.3239
C48 C 0.09673(13) 0.59429(13) 0.33177(9)
H48A H 0.0961 0.6641 0.3169
H48B H 0.0763 0.5802 0.3860
H48C H 0.0484 0.5854 0.3074
C49 C 0.28248(14) 0.52891(13) 0.34807(9)
H49A H 0.3500 0.4782 0.3347
H49B H 0.2595 0.5169 0.4022
H49C H 0.2873 0.5967 0.3328
C50 C 0.28681(15) 0.76190(12) 0.08286(9)
H50 H 0.3231 0.7592 0.0300
C51 C 0.17989(18) 0.84134(14) 0.08118(15)
H51A H 0.1410 0.8195 0.0565
H51B H 0.1858 0.9060 0.0536
H51C H 0.1441 0.8496 0.1323
C52 C 0.34947(16) 0.79010(14) 0.12301(10)
H52A H 0.3111 0.8029 0.1729
H52B H 0.3629 0.8512 0.0946
H52C H 0.4148 0.7344 0.1275
C53 C 0.32605(11) 0.41976(10) 0.04427(7)
H53 H 0.3065 0.3591 0.0696
C54 C 0.26556(13) 0.47361(12) -0.01999(8)
H54A H 0.1920 0.4997 0.0003
H54B H 0.2780 0.4255 -0.0530
H54C H 0.2881 0.5299 -0.0483
C55 C 0.44071(12) 0.38322(12) 0.01139(8)
H55A H 0.4614 0.4417 -0.0137
H55B H 0.4540 0.3389 -0.0247
H55C H 0.4802 0.3457 0.0515
C56 C 0.34967(10) 0.28763(10) 0.30586(7)
C57 C 0.45571(11) 0.27360(11) 0.28106(8)
C58 C 0.52227(12) 0.23955(14) 0.33211(9)
H58 H 0.5926 0.2316 0.3143
C59 C 0.48945(13) 0.21686(15) 0.40800(9)
C60 C 0.38658(13) 0.23099(13) 0.43223(9)
H60 H 0.3628 0.2157 0.4842
C61 C 0.31565(11) 0.26681(11) 0.38393(8)
C62 C 0.50135(11) 0.30070(11) 0.19971(8)
H62 H 0.4499 0.3098 0.1688
C63 C 0.51953(13) 0.40147(13) 0.18655(10)
H63A H 0.4549 0.4546 0.2020
H63B H 0.5449 0.4196 0.1334
H63C H 0.5704 0.3946 0.2158
C64 C 0.60124(12) 0.21855(13) 0.17215(9)
H64A H 0.6546 0.2110 0.1993
H64B H 0.6234 0.2380 0.1187
H64C H 0.5896 0.1542 0.1809
C65 C 0.56364(17) 0.1827(2) 0.46248(12)
H65A H 0.5297 0.1583 0.5130
C66A C 0.5899(6) 0.2762(5) 0.4663(5)
H66A H 0.5264 0.3312 0.4808
H66B H 0.6347 0.2572 0.5031
H66C H 0.6252 0.2990 0.4172
C67A C 0.6645(3) 0.1006(5) 0.4398(4)
H67A H 0.7082 0.0825 0.4773
H67B H 0.6511 0.0407 0.4361
H67C H 0.6995 0.1254 0.3913
C68 C 0.20470(12) 0.28098(12) 0.42178(8)
H68 H 0.1604 0.3147 0.3827
C69 C 0.16668(14) 0.34899(14) 0.48228(9)
H69A H 0.2051 0.3151 0.5234
H69B H 0.0933 0.3616 0.5011
H69C H 0.1774 0.4135 0.4608
C70 C 0.19046(14) 0.17942(14) 0.45586(9)
H70A H 0.2047 0.1401 0.4162
H70B H 0.1196 0.1911 0.4822
H70C H 0.2379 0.1418 0.4910
H112 H 0.215251 -0.00589263 0.307039

#END
