
#######################################################################
#
#                 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_sh3613
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2ybc'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+z
_cell_length_a                   21.3045(11)
_cell_length_b                   14.2954(7)
_cell_length_c                   24.2974(12)
_cell_angle_alpha                90
_cell_angle_beta                 98.5585(16)
_cell_angle_gamma                90
_cell_volume                     7317.53
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si1 Si 0.25174(3) 0.35616(4) 1.00856(2)
Si2 Si 0.21790(3) 0.50863(4) 0.98437(2)
Si3 Si 0.22794(3) 0.48346(4) 0.89803(2)
Si4 Si 0.25323(3) 0.32458(4) 0.90868(2)
N1 N 0.21173(9) 0.27320(13) 1.04376(7)
N2 N 0.32284(9) 0.34996(13) 1.05512(7)
C1 C 0.25444(13) 0.23720(18) 1.09203(10)
C2 C 0.32119(12) 0.25691(17) 1.08149(11)
C3 C 0.14423(11) 0.24488(16) 1.04110(9)
C4 C 0.10434(12) 0.29820(19) 0.99444(10)
C5 C 0.13492(15) 0.14032(19) 1.02901(13)
C6 C 0.12037(15) 0.2663(2) 1.09634(11)
C7 C 0.35762(11) 0.42399(16) 1.09054(9)
C8 C 0.42468(13) 0.3906(2) 1.11348(11)
C9 C 0.32268(14) 0.4497(2) 1.13917(12)
C10 C 0.36481(14) 0.51171(19) 1.05625(12)
C11 C 0.20003(11) 0.62054(16) 1.02136(9)
C12 C 0.15595(11) 0.61986(16) 1.05930(10)
C13 C 0.13346(13) 0.70449(19) 1.07732(11)
C14 C 0.15342(13) 0.79045(18) 1.05983(11)
C15 C 0.20011(13) 0.79006(18) 1.02656(11)
C16 C 0.22457(12) 0.70823(16) 1.00725(10)
C17 C 0.12880(11) 0.52970(18) 1.07899(9)
C18 C 0.13288(16) 0.5253(2) 1.14232(11)
C19 C 0.06091(13) 0.5168(2) 1.05047(13)
C20 C 0.12515(14) 0.8833(2) 1.07563(13)
H20A H 0.1285 0.9277 1.0444
C21A C 0.1682(4) 0.9240(5) 1.1286(3)
H21A H 0.2126 0.9239 1.1224
H21B H 0.1550 0.9882 1.1352
H21C H 0.1638 0.8853 1.1610
C22A C 0.0578(4) 0.8825(8) 1.0836(7)
H22A H 0.0451 0.9454 1.0935
H22B H 0.0314 0.8627 1.0490
H22C H 0.0520 0.8388 1.1135
C23 C 0.27800(13) 0.71891(17) 0.97291(11)
C24 C 0.33687(15) 0.7596(2) 1.00893(14)
C25 C 0.25983(16) 0.7792(2) 0.92063(12)
C26 C 0.23141(11) 0.57140(15) 0.84045(9)
C27 C 0.17636(11) 0.61857(16) 0.81509(9)
C28 C 0.18232(12) 0.69153(17) 0.77809(10)
C29 C 0.24053(11) 0.71895(17) 0.76455(9)
C30 C 0.29411(12) 0.67001(17) 0.78841(9)
C31 C 0.29100(11) 0.59714(16) 0.82637(9)
C32 C 0.11065(11) 0.59372(17) 0.82837(10)
C33 C 0.09106(15) 0.6585(2) 0.87304(14)
C34 C 0.06008(14) 0.5925(2) 0.77666(14)
C35 C 0.24550(13) 0.80262(18) 0.72695(11)
C36 C 0.27351(18) 0.8863(2) 0.76116(13)
C37 C 0.28307(16) 0.7816(2) 0.67963(12)
C38 C 0.35296(11) 0.55135(18) 0.85179(10)
C39 C 0.39611(14) 0.6206(2) 0.88719(13)
C40 C 0.38865(14) 0.5077(2) 0.80820(12)
C41 C 0.32369(10) 0.29741(15) 0.86910(8)
C42 C 0.38777(11) 0.28631(15) 0.89388(9)
C43 C 0.43339(11) 0.25596(17) 0.86221(9)
C44 C 0.41924(11) 0.23779(17) 0.80583(9)
C45 C 0.35727(11) 0.25313(17) 0.78101(9)
C46 C 0.30967(11) 0.28157(16) 0.81078(9)
C47 C 0.41185(11) 0.30667(17) 0.95473(9)
C48 C 0.46032(13) 0.3861(2) 0.95965(11)
C49 C 0.44136(14) 0.2206(2) 0.98599(11)
C50 C 0.46706(12) 0.19653(19) 0.77189(10)
C51 C 0.53470(15) 0.2271(3) 0.79180(15)
C52 C 0.46135(16) 0.0896(2) 0.77183(12)
C53 C 0.24408(11) 0.29201(17) 0.77639(9)
C54 C 0.22049(13) 0.19755(19) 0.75131(10)
C55 C 0.24245(13) 0.3676(2) 0.73142(10)
C56 C 0.19284(10) 0.22625(15) 0.88628(8)
C57 C 0.13032(10) 0.23576(15) 0.85724(9)
C58 C 0.09129(11) 0.15717(16) 0.84682(9)
C59 C 0.11188(11) 0.06752(17) 0.86192(10)
C60 C 0.17398(11) 0.05758(17) 0.88836(10)
C61 C 0.21407(10) 0.13402(16) 0.90144(9)
C62 C 0.10119(11) 0.32797(17) 0.83349(9)
C63 C 0.04800(13) 0.3643(2) 0.86359(12)
C64 C 0.07609(14) 0.3213(2) 0.77115(11)
C65 C 0.06896(13) -0.01650(18) 0.84847(12)
C66 C 0.06441(17) -0.0763(2) 0.89979(15)
C67 C 0.09020(17) -0.0743(2) 0.80191(15)
C68 C 0.28109(11) 0.11193(16) 0.93041(9)
C69 C 0.28227(14) 0.05494(19) 0.98373(11)
C70 C 0.31939(13) 0.06202(19) 0.89045(11)
H1 H 0.2481(12) 0.1673(19) 1.0976(10)
H2 H 0.2450(11) 0.2660(17) 1.1275(10)
H3 H 0.3366(11) 0.2112(17) 1.0559(10)
H4 H 0.3512(11) 0.2512(17) 1.1153(10)
H5 H 0.1062(11) 0.3655(19) 0.9998(10)
H6 H 0.1181(11) 0.2831(17) 0.9593(10)
H7 H 0.0583(13) 0.2809(19) 0.9930(11)
H8 H 0.1456(12) 0.1230(18) 0.9939(11)
H9 H 0.0893(13) 0.1227(18) 1.0305(10)
H10 H 0.1610(14) 0.103(2) 1.0578(13)
H11 H 0.1398(12) 0.2259(19) 1.1258(11)
H12 H 0.0743(13) 0.2579(19) 1.0914(10)
H13 H 0.1300(13) 0.330(2) 1.1093(11)
H14 H 0.4477(14) 0.370(2) 1.0844(12)
H15 H 0.4233(14) 0.339(2) 1.1396(12)
H16 H 0.4488(13) 0.443(2) 1.1335(11)
H17 H 0.3183(14) 0.393(2) 1.1622(12)
H18 H 0.3454(13) 0.498(2) 1.1613(11)
H19 H 0.2797(14) 0.475(2) 1.1249(11)
H20 H 0.3946(13) 0.556(2) 1.0788(11)
H21 H 0.3798(14) 0.496(2) 1.0210(13)
H22 H 0.3246(14) 0.5464(19) 1.0468(11)
H23 H 0.1045(12) 0.6981(17) 1.1016(10)
H24 H 0.2177(12) 0.852(2) 1.0163(11)
H25 H 0.1529(11) 0.4754(16) 1.0682(9)
H26 H 0.1792(15) 0.530(2) 1.1623(12)
H27 H 0.1158(12) 0.468(2) 1.1538(10)
H28 H 0.1079(12) 0.5737(19) 1.1568(11)
H29 H 0.0342(14) 0.569(2) 1.0611(12)
H30 H 0.0430(13) 0.457(2) 1.0623(11)
H31 H 0.0583(13) 0.519(2) 1.0099(13)
H32 H 0.2884(11) 0.6566(18) 0.9602(10)
H33 H 0.3493(15) 0.726(2) 1.0437(14)
H34 H 0.3276(14) 0.826(2) 1.0208(12)
H35 H 0.3705(15) 0.762(2) 0.9881(13)
H36 H 0.2498(13) 0.841(2) 0.9309(12)
H37 H 0.2202(15) 0.753(2) 0.8950(13)
H38 H 0.2963(15) 0.782(2) 0.8982(13)
H39 H 0.1451(11) 0.7247(17) 0.7617(10)
H40 H 0.3361(12) 0.6893(18) 0.7787(10)
H41 H 0.1133(11) 0.5293(18) 0.8437(10)
H42 H 0.1225(15) 0.656(2) 0.9097(14)
H43 H 0.0468(16) 0.639(2) 0.8793(13)
H44 H 0.0877(14) 0.723(2) 0.8584(13)
H45 H 0.0195(14) 0.568(2) 0.7860(11)
H46 H 0.0736(14) 0.558(2) 0.7469(13)
H47 H 0.0509(16) 0.659(3) 0.7620(14)
H48 H 0.2021(13) 0.8197(18) 0.7110(10)
H49 H 0.3188(16) 0.874(2) 0.7798(13)
H50 H 0.2752(14) 0.944(2) 0.7384(13)
H51 H 0.2484(14) 0.898(2) 0.7911(12)
H52 H 0.2812(14) 0.835(2) 0.6531(12)
H53 H 0.2662(15) 0.726(2) 0.6586(13)
H54 H 0.3279(14) 0.774(2) 0.6940(12)
H55 H 0.3420(12) 0.5026(19) 0.8755(11)
H56 H 0.4358(14) 0.592(2) 0.9033(11)
H57 H 0.4072(13) 0.674(2) 0.8643(12)
H58 H 0.3780(14) 0.646(2) 0.9161(12)
H59 H 0.3624(15) 0.462(2) 0.7860(13)
H60 H 0.4270(14) 0.473(2) 0.8262(11)
H61 H 0.4008(13) 0.555(2) 0.7823(12)
H62 H 0.4765(12) 0.2444(17) 0.8814(10)
H63 H 0.3458(11) 0.2427(17) 0.7420(10)
H64 H 0.3767(11) 0.3265(15) 0.9729(9)
H65 H 0.4420(14) 0.444(2) 0.9408(12)
H66 H 0.4977(14) 0.367(2) 0.9426(11)
H67 H 0.4759(13) 0.4013(19) 0.9975(12)
H68 H 0.4808(14) 0.201(2) 0.9725(12)
H69 H 0.4539(13) 0.2341(19) 1.0276(12)
H70 H 0.4121(13) 0.168(2) 0.9839(11)
H71 H 0.4557(12) 0.2165(17) 0.7348(11)
H72 H 0.5377(14) 0.303(2) 0.7900(12)
H73 H 0.5614(14) 0.208(2) 0.7662(12)
H74 H 0.5515(17) 0.203(2) 0.8315(16)
H75 H 0.4148(16) 0.068(2) 0.7579(13)
H76 H 0.4726(13) 0.066(2) 0.8092(13)
H77 H 0.4901(13) 0.0595(19) 0.7487(11)
H78 H 0.2152(10) 0.3111(14) 0.7995(8)
H79 H 0.2183(12) 0.1528(18) 0.7803(11)
H80 H 0.2495(13) 0.1729(19) 0.7269(11)
H81 H 0.1785(14) 0.2024(19) 0.7275(12)
H82 H 0.2723(12) 0.3541(18) 0.7068(11)
H83 H 0.1989(13) 0.3698(18) 0.7103(11)
H84 H 0.2527(12) 0.4288(19) 0.7481(10)
H85 H 0.0474(11) 0.1642(16) 0.8285(10)
H86 H 0.1885(12) -0.0031(18) 0.8975(10)
H87 H 0.1348(12) 0.3778(17) 0.8384(10)
H88 H 0.0171(12) 0.3110(18) 0.8644(10)
H89 H 0.0249(12) 0.4186(19) 0.8433(11)
H90 H 0.0647(14) 0.391(2) 0.9009(13)
H91 H 0.0610(13) 0.384(2) 0.7564(11)
H92 H 0.0390(14) 0.282(2) 0.7644(12)
H93 H 0.1078(13) 0.2953(19) 0.7494(11)
H94 H 0.0260(13) 0.0066(18) 0.8358(11)
H96 H 0.0321(16) -0.125(2) 0.8899(13)
H95 H 0.0530(14) -0.039(2) 0.9315(13)
H97 H 0.1054(17) -0.107(2) 0.9144(13)
H98 H 0.0614(14) -0.126(2) 0.7928(12)
H99 H 0.1323(17) -0.100(2) 0.8125(13)
H100 H 0.0915(14) -0.036(2) 0.7674(13)
H101 H 0.3015(11) 0.1718(17) 0.9412(9)
H102 H 0.2603(12) 0.0821(18) 1.0105(10)
H103 H 0.2616(12) -0.0071(19) 0.9754(11)
H104 H 0.3265(13) 0.0459(19) 1.0024(11)
H105 H 0.2997(12) 0.000(2) 0.8807(11)
H106 H 0.3642(13) 0.0522(19) 0.9082(11)
H107 H 0.3217(11) 0.0970(18) 0.8562(11)

#END
