data_5000398
_chemical_formula_sum 'C46 H48'
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 10.1358(9)
_cell_length_b 16.5748(14)
_cell_length_c 22.172(2)
_cell_angle_alpha 76.860(4)
_cell_angle_beta 82.762(4)
_cell_angle_gamma 75.525(4)
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.8954(5) 0.5377(3) 0.1678(2)
C2 C 1.0041(5) 0.5610(3) 0.1867(2)
C3 C 1.0424(6) 0.6369(3) 0.1535(2)
C4 C 0.9616(5) 0.6935(3) 0.1099(2)
C5 C 0.8407(5) 0.6739(3) 0.0933(2)
C6 C 0.7381(5) 0.7374(3) 0.0564(2)
C7 C 0.6779(5) 0.7056(3) 0.0160(2)
C8 C 0.6980(5) 0.6162(4) 0.0259(2)
H1 H 0.6637(5) 0.5955(4) -0.0041(2)
C9 C 0.7596(5) 0.5565(3) 0.0723(2)
C10 C 0.8303(5) 0.5872(3) 0.1129(2)
C11 C 0.8332(6) 0.4722(4) 0.2114(3)
C12 C 0.7006(7) 0.5008(4) 0.2356(3)
H2 H 0.6556(7) 0.5586(4) 0.2216(3)
C13 C 0.6312(7) 0.4489(5) 0.2790(3)
H3 H 0.5401(7) 0.4704(5) 0.2939(3)
C14 C 0.6965(8) 0.3654(5) 0.3001(3)
H4 H 0.6502(8) 0.3286(5) 0.3294(3)
C15 C 0.8294(8) 0.3357(4) 0.2784(3)
H5 H 0.8750(8) 0.2784(4) 0.2936(3)
C16 C 0.8976(6) 0.3887(4) 0.2345(3)
H6 H 0.9894(6) 0.3672(4) 0.2203(3)
C17 C 1.0892(6) 0.5036(3) 0.2363(3)
C18 C 1.0507(6) 0.4976(4) 0.2987(3)
H7 H 0.9641(6) 0.5293(4) 0.3116(3)
C19 C 1.1375(8) 0.4457(4) 0.3431(3)
H8 H 1.1099(8) 0.4421(4) 0.3861(3)
C20 C 1.2616(7) 0.4002(4) 0.3252(3)
H9 H 1.3209(7) 0.3654(4) 0.3557(3)
C21 C 1.3018(6) 0.4041(4) 0.2633(3)
H10 H 1.3881(6) 0.3717(4) 0.2507(3)
C22 C 1.2148(6) 0.4559(4) 0.2197(3)
H11 H 1.2427(6) 0.4587(4) 0.1769(3)
C23 C 1.1698(6) 0.6527(3) 0.1720(2)
C24 C 1.1704(5) 0.6715(3) 0.2295(2)
H12 H 1.0885(5) 0.6774(3) 0.2558(2)
C25 C 1.2872(6) 0.6818(3) 0.2496(3)
H13 H 1.2856(6) 0.6944(3) 0.2895(3)
C26 C 1.4054(6) 0.6740(3) 0.2120(3)
H14 H 1.4860(6) 0.6817(3) 0.2255(3)
C27 C 1.4074(5) 0.6551(3) 0.1545(3)
H15 H 1.4893(5) 0.6496(3) 0.1282(3)
C28 C 1.2893(6) 0.6440(3) 0.1351(3)
H16 H 1.2914(6) 0.6301(3) 0.0957(3)
C29 C 1.0110(5) 0.7671(3) 0.0707(2)
C30 C 1.0572(5) 0.8253(3) 0.0940(3)
H17 H 1.0540(5) 0.8203(3) 0.1377(3)
C31 C 1.1079(5) 0.8906(4) 0.0549(3)
H18 H 1.1361(5) 0.9305(4) 0.0721(3)
C32 C 1.1176(5) 0.8982(4) -0.0086(3)
H19 H 1.1533(5) 0.9425(4) -0.0354(3)
C33 C 1.0745(5) 0.8399(4) -0.0324(3)
H20 H 1.0805(5) 0.8441(4) -0.0761(3)
C34 C 1.0228(5) 0.7756(3) 0.0065(3)
H21 H 0.9945(5) 0.7360(3) -0.0110(3)
C35 C 0.6824(5) 0.8263(3) 0.0755(2)
C36 C 0.7312(5) 0.9045(3) 0.0359(2)
H22 H 0.6736(17) 0.9565(3) 0.0475(9)
H23 H 0.7245(26) 0.9067(10) -0.0081(3)
H24 H 0.8263(10) 0.9000(9) 0.0433(9)
C37 C 0.7121(5) 0.8181(3) 0.1438(2)
H25 H 0.6566(25) 0.8676(10) 0.1595(5)
H26 H 0.8092(9) 0.8155(20) 0.1458(3)
H27 H 0.6893(30) 0.7661(11) 0.1692(3)
C38 C 0.5245(5) 0.8463(3) 0.0798(2)
H28 H 0.4879(5) 0.8999(10) 0.0939(13)
H29 H 0.4925(5) 0.8002(9) 0.1093(10)
H30 H 0.4930(5) 0.8513(19) 0.0388(3)
C39 C 0.5954(6) 0.7517(4) -0.0421(2)
C40 C 0.4468(5) 0.7435(3) -0.0297(2)
H31 H 0.4019(10) 0.7737(16) 0.0033(10)
H32 H 0.4446(5) 0.6832(4) -0.0167(12)
H33 H 0.3989(9) 0.7683(16) -0.0676(4)
C41 C 0.6008(6) 0.8440(4) -0.0684(2)
H34 H 0.5573(27) 0.8787(5) -0.0378(6)
H35 H 0.5524(27) 0.8646(7) -0.1065(8)
H36 H 0.6963(6) 0.8481(4) -0.0778(13)
C42 C 0.6623(5) 0.7059(4) -0.0964(2)
H37 H 0.6228(26) 0.7384(11) -0.1352(3)
H38 H 0.6452(29) 0.6486(8) -0.0876(7)
H39 H 0.7610(8) 0.7019(19) -0.1004(10)
C43 C 0.7760(7) 0.4605(4) 0.0707(3)
C44 C 0.6707(6) 0.4189(4) 0.1167(3)
H40 H 0.6938(19) 0.4123(18) 0.1594(3)
H41 H 0.6732(23) 0.3630(9) 0.1084(10)
H42 H 0.5788(7) 0.4553(10) 0.1112(10)
C45 C 0.9221(6) 0.4100(3) 0.0801(2)
H43 H 0.9533(13) 0.4216(16) 0.1167(9)
H44 H 0.9815(7) 0.4269(14) 0.0434(7)
H45 H 0.9256(8) 0.3491(3) 0.0863(14)
C46 C 0.7476(6) 0.4511(3) 0.0056(2)
H46 H 0.6519(11) 0.4781(21) -0.0023(7)
H47 H 0.7656(36) 0.3906(3) 0.0043(6)
H48 H 0.8073(26) 0.4788(20) -0.0263(3)
C47 C 0.0889(5) 0.8134(3) 0.4300(2)
C48 C -0.0236(5) 0.7976(3) 0.4085(2)
C49 C -0.0931(5) 0.8571(3) 0.3586(2)
C50 C -0.0393(5) 0.9245(3) 0.3261(2)
C51 C 0.0841(5) 0.9379(3) 0.3446(2)
C52 C 0.1550(5) 1.0010(3) 0.3044(2)
C53 C 0.2133(5) 1.0446(3) 0.3369(3)
C54 C 0.2335(5) 1.0084(4) 0.4001(3)
H49 H 0.2701(5) 1.0401(4) 0.4218(3)
C55 C 0.2071(5) 0.9331(3) 0.4344(2)
C56 C 0.1291(5) 0.8932(3) 0.4038(2)
C57 C 0.1791(6) 0.7404(3) 0.4677(3)
C58 C 0.3069(6) 0.7075(4) 0.4412(3)
H50 H 0.3355(6) 0.7357(4) 0.4012(3)
C59 C 0.3930(7) 0.6363(5) 0.4704(4)
H51 H 0.4801(7) 0.6161(5) 0.4508(4)
C60 C 0.3545(8) 0.5931(4) 0.5284(4)
H52 H 0.4147(8) 0.5437(4) 0.5490(4)
C61 C 0.2269(8) 0.6233(4) 0.5558(3)
H53 H 0.1989(8) 0.5942(4) 0.5956(3)
C62 C 0.1398(6) 0.6952(4) 0.5259(3)
H54 H 0.0517(6) 0.7144(4) 0.5450(3)
C63 C -0.0820(6) 0.7229(3) 0.4392(3)
C64 C -0.0294(6) 0.6417(4) 0.4279(2)
H55 H 0.0541(6) 0.6299(4) 0.4033(2)
C65 C -0.0983(7) 0.5776(4) 0.4526(3)
H56 H -0.0623(7) 0.5224(4) 0.4439(3)
C66 C -0.2171(7) 0.5927(4) 0.4891(3)
H57 H -0.2630(7) 0.5481(4) 0.5057(3)
C67 C -0.2704(6) 0.6724(5) 0.5019(3)
H58 H -0.3526(6) 0.6833(5) 0.5276(3)
C68 C -0.2018(6) 0.7371(4) 0.4765(3)
H59 H -0.2383(6) 0.7923(4) 0.4852(3)
C69 C -0.2204(5) 0.8378(3) 0.3421(2)
C70 C -0.2071(5) 0.7682(3) 0.3152(2)
H60 H -0.1188(5) 0.7364(3) 0.3045(2)
C71 C -0.3225(7) 0.7450(4) 0.3038(2)
H61 H -0.3126(7) 0.6963(4) 0.2863(2)
C72 C -0.4488(6) 0.7907(4) 0.3174(2)
H62 H -0.5272(6) 0.7754(4) 0.3082(2)
C73 C -0.4636(6) 0.8597(4) 0.3445(2)
H63 H -0.5523(6) 0.8913(4) 0.3550(2)
C74 C -0.3483(6) 0.8831(3) 0.3565(2)
H64 H -0.3587(6) 0.9310(3) 0.3750(2)
C75 C -0.1210(5) 0.9892(4) 0.2792(2)
C76 C -0.1730(6) 0.9699(4) 0.2296(2)
H65 H -0.1511(6) 0.9130(4) 0.2237(2)
C77 C -0.2553(6) 1.0326(4) 0.1895(3)
H66 H -0.2884(6) 1.0182(4) 0.1560(3)
C78 C -0.2903(6) 1.1152(4) 0.1971(3)
H67 H -0.3472(6) 1.1578(4) 0.1692(3)
C79 C -0.2422(6) 1.1358(4) 0.2456(3)
H68 H -0.2661(6) 1.1929(4) 0.2514(3)
C80 C -0.1590(5) 1.0735(4) 0.2857(2)
H69 H -0.1266(5) 1.0888(4) 0.3189(2)
C81 C 0.1887(6) 0.9941(3) 0.2344(2)
C82 C 0.1066(5) 1.0588(3) 0.1829(2)
H70 H 0.1525(16) 1.0517(13) 0.1422(2)
H71 H 0.1010(26) 1.1168(3) 0.1882(8)
H72 H 0.0143(10) 1.0492(12) 0.1856(8)
C83 C 0.1875(5) 0.9033(3) 0.2271(2)
H73 H 0.2353(25) 0.8931(7) 0.1873(6)
H74 H 0.0929(5) 0.8982(6) 0.2284(13)
H75 H 0.2337(26) 0.8612(3) 0.2611(8)
C84 C 0.3421(6) 0.9959(3) 0.2189(2)
H76 H 0.3687(9) 0.9899(19) 0.1758(5)
H77 H 0.3980(6) 0.9488(11) 0.2469(9)
H78 H 0.3564(8) 1.0501(8) 0.2244(13)
C85 C 0.2509(6) 1.1322(3) 0.3155(2)
C86 C 0.4039(6) 1.1254(4) 0.3169(3)
H79 H 0.4323(8) 1.0983(18) 0.3588(5)
H80 H 0.4222(7) 1.1825(4) 0.3056(14)
H81 H 0.4551(6) 1.0911(17) 0.2873(11)
C87 C 0.2019(5) 1.1861(3) 0.2529(2)
H82 H 0.2532(21) 1.1596(11) 0.2191(2)
H83 H 0.2169(27) 1.2435(7) 0.2479(6)
H84 H 0.1043(9) 1.1895(15) 0.2517(6)
C88 C 0.1722(5) 1.1876(3) 0.3624(2)
H85 H 0.2083(23) 1.1640(12) 0.4033(4)
H86 H 0.0749(8) 1.1877(16) 0.3653(11)
H87 H 0.1839(26) 1.2460(5) 0.3480(8)
C89 C 0.2399(6) 0.9100(3) 0.5041(2)
C90 C 0.3699(5) 0.8382(3) 0.5173(2)
H88 H 0.3502(9) 0.7835(4) 0.5166(14)
H89 H 0.3989(19) 0.8363(13) 0.5582(6)
H90 H 0.4431(10) 0.8493(10) 0.4854(8)
C91 C 0.1157(5) 0.8893(3) 0.5462(2)
H91 H 0.0742(17) 0.8536(14) 0.5282(7)
H92 H 0.0487(12) 0.9423(3) 0.550(1)
H93 H 0.1447(6) 0.8588(14) 0.5874(4)
C92 C 0.2691(5) 0.9865(3) 0.5253(2)
H94 H 0.3538(18) 0.9996(13) 0.5034(11)
H95 H 0.2787(31) 0.9719(8) 0.5701(3)
H96 H 0.1932(16) 1.0362(6) 0.5156(13)