data_2007445
_journal_name_full  'Acta Crystallographica'
_journal_year  1998
_journal_volume  C54
_journal_page_first  987
_journal_page_last  992
_publ_section_title
;
Tetraundecylpentacyclooctacosadodecaenoctol
Tetraethanol Solvate, (I), and
Tetraundecylpentacyclooctacosadodecaenedodecol
Hydrate 2.5-Ethanol Solvate, (II)
;
loop_
_publ_author_name
  'Hibbs, David E.'
  'Hursthouse, Michael B.'
  'Malik, K. M. Abdul'
  'Adams, Harry'
  'Stirling, Charles J. M.'
  'Davis, Frank'
_chemical_name_common  'Tetraundecylpentacyclooctacosadodecaeneoctol'
_chemical_formula_moiety  'C72 H112 O8, 4C2 H6 O'
_chemical_formula_sum  'C80 H136 O12'
_chemical_formula_iupac  'C72 H112 O8, 4C2 H6 O'
_chemical_formula_weight  1289.89
_chemical_melting_point  363
_symmetry_cell_setting  Triclinic
_symmetry_space_group_name_H-M  'P -1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, -z'
_cell_length_a  12.533(3)
_cell_length_b  12.649(3)
_cell_length_c  25.319(5)
_cell_angle_alpha  84.79(3)
_cell_angle_beta  80.74(3)
_cell_angle_gamma  83.84(3)
_cell_volume  3927.6(15)
_cell_formula_units_Z  2
_cell_measurement_temperature  150(2)
_exptl_crystal_density_diffrn  1.091
_diffrn_ambient_temperature  150(2)
_refine_ls_R_factor_obs  .074
_refine_ls_wR_factor_obs  .175
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
  C1  -.0867(4)  -.0900(4)  .6459(2)  .0280(12) Uani d . 1 . C
  C2  -.1248(4)  -.1807(4)  .6858(2)  .0313(13) Uani d . 1 . C
  H2  -.1967(4)  -.1939(4)  .6788(2)  .038 Uiso calc R 1 . H
  C3  -.0514(4)  -.2832(4)  .6764(2)  .0299(12) Uani d . 1 . C
  C4  -.0612(4)  -.3481(4)  .6353(2)  .0371(14) Uani d . 1 . C
  C5  .0071(4)  -.4397(4)  .6264(2)  .0411(14) Uani d . 1 . C
  H5  -.0020(4)  -.4818(4)  .5994(2)  .049 Uiso calc R 1 . H
  C6  .0892(4)  -.4700(4)  .6570(2)  .0373(14) Uani d . 1 . C
  C7  .1031(4)  -.4088(4)  .6981(2)  .0305(12) Uani d . 1 . C
  C8  .1935(4)  -.4390(4)  .7315(2)  .0305(13) Uani d . 1 . C
  H8  .1992(4)  -.5169(4)  .7374(2)  .037 Uiso calc R 1 . H
  C9  .3035(4)  -.4103(4)  .7017(2)  .0273(12) Uani d . 1 . C
  C10  .3808(4)  -.4839(4)  .6771(2)  .0301(12) Uani d . 1 . C
  C11  .4800(4)  -.4542(4)  .6508(2)  .0315(12) Uani d . 1 . C
  H11  .5308(4)  -.5045(4)  .6340(2)  .038 Uiso calc R 1 . H
  C12  .5032(4)  -.3493(4)  .6494(2)  .0321(13) Uani d . 1 . C
  C13  .4282(4)  -.2718(4)  .6739(2)  .0257(12) Uani d . 1 . C
  C14  .4531(4)  -.1554(4)  .6720(2)  .0282(12) Uani d . 1 . C
  H14  .5311(4)  -.1536(4)  .6595(2)  .034 Uiso calc R 1 . H
  C15  .3935(4)  -.0879(4)  .6304(2)  .0236(11) Uani d . 1 . C
  C16  .4321(4)  -.0897(4)  .5758(2)  .0258(12) Uani d . 1 . C
  C17  .3769(4)  -.0295(4)  .5383(2)  .0298(13) Uani d . 1 . C
  H17  .4036(4)  -.0316(4)  .5019(2)  .036 Uiso calc R 1 . H
  C18  .2833(4)  .0328(4)  .5546(2)  .0260(12) Uani d . 1 . C
  C19  .2401(4)  .0384(4)  .6085(2)  .0284(12) Uani d . 1 . C
  C20  .1349(4)  .1050(4)  .6272(2)  .0289(12) Uani d . 1 . C
  H20  .1350(4)  .1710(4)  .6037(2)  .035 Uiso calc R 1 . H
  C21  .0382(4)  .0501(4)  .6184(2)  .0274(12) Uani d . 1 . C
  C22  -.0174(4)  .0799(4)  .5749(2)  .0297(12) Uani d . 1 . C
  C23  -.1036(4)  .0276(4)  .5657(2)  .0278(12) Uani d . 1 . C
  H23  -.1381(4)  .0488(4)  .5360(2)  .033 Uiso calc R 1 . H
  C24  -.1376(4)  -.0566(4)  .6010(2)  .0294(12) Uani d . 1 . C
  C25  .0326(4)  -.3173(4)  .7057(2)  .0306(12) Uani d . 1 . C
  H25  .0421(4)  -.2753(4)  .7326(2)  .037 Uiso calc R 1 . H
  C26  .3299(4)  -.3054(4)  .6984(2)  .0295(12) Uani d . 1 . C
  H26  .2777(4)  -.2546(4)  .7137(2)  .035 Uiso calc R 1 . H
  C27  .2981(4)  -.0237(4)  .6446(2)  .0253(12) Uani d . 1 . C
  H27  .2708(4)  -.0220(4)  .6809(2)  .030 Uiso calc R 1 . H
  C28  .0007(4)  -.0352(4)  .6520(2)  .0258(12) Uani d . 1 . C
  H28  .0368(4)  -.0576(4)  .6810(2)  .031 Uiso calc R 1 . H
  C29  -.1395(4)  -.1483(4)  .7438(2)  .0385(14) Uani d . 1 . C
  H29A  -.1661(4)  -.2072(4)  .7677(2)  .046 Uiso calc R 1 . H
  H29B  -.0690(4)  -.1366(4)  .7521(2)  .046 Uiso calc R 1 . H
  C30  -.2158(4)  -.0501(4)  .7549(2)  .0411(14) Uani d . 1 . C
  H30A  -.2893(4)  -.0643(4)  .7524(2)  .049 Uiso calc R 1 . H
  H30B  -.1957(4)  .0076(4)  .7285(2)  .049 Uiso calc R 1 . H
  C31  -.2107(6)  -.0169(5)  .8125(2)  .084(2) Uani d . 1 . C
  H31A  -.2284(6)  -.0767(5)  .8380(2)  .100 Uiso calc R 1 . H
  H31B  -.1363(6)  -.0041(5)  .8141(2)  .100 Uiso calc R 1 . H
  C32  -.2794(7)  .0744(6)  .8295(3)  .087(2) Uani d . 1 . C
  H32A  -.3541(7)  .0574(6)  .8341(3)  .105 Uiso calc R 1 . H
  H32B  -.2707(7)  .1313(6)  .8012(3)  .105 Uiso calc R 1 . H
  C33  -.2593(6)  .1156(6)  .8812(2)  .078(2) Uani d . 1 . C
  H33A  -.2039(6)  .1647(6)  .8710(2)  .094 Uiso calc R 1 . H
  H33B  -.3254(6)  .1581(6)  .8949(2)  .094 Uiso calc R 1 . H
  C34  -.2281(9)  .0489(5)  .9259(3)  .123(4) Uani d . 1 . C
  H34A  -.1599(9)  .0089(5)  .9130(3)  .148 Uiso calc R 1 . H
  H34B  -.2815(9)  -.0025(5)  .9354(3)  .148 Uiso calc R 1 . H
  C35  -.2138(5)  .0924(5)  .9769(2)  .067(2) Uani d . 1 . C
  H35A  -.1613(5)  .1446(5)  .9672(2)  .080 Uiso calc R 1 . H
  H35B  -.2824(5)  .1318(5)  .9899(2)  .080 Uiso calc R 1 . H
  C36  -.1818(9)  .0283(5) 1.0219(3)  .144(5) Uani d . 1 . C
  H36A  -.1134(9)  -.0117(5) 1.0092(3)  .173 Uiso calc R 1 . H
  H36B  -.2348(9)  -.0233(5) 1.0322(3)  .173 Uiso calc R 1 . H
  C37  -.1672(5)  .0746(5) 1.0719(2)  .060(2) Uani d . 1 . C
  H37A  -.1162(5)  .1280(5) 1.0613(2)  .072 Uiso calc R 1 . H
  H37B  -.2363(5)  .1127(5) 1.0852(2)  .072 Uiso calc R 1 . H
  C38  -.1315(9)  .0108(6) 1.1173(3)  .140(4) Uani d . 1 . C
  H38A  -.0611(9)  -.0257(6) 1.1047(3)  .168 Uiso calc R 1 . H
  H38B  -.1813(9)  -.0436(6) 1.1279(3)  .168 Uiso calc R 1 . H
  C39  -.1213(5)  .0624(5) 1.1662(2)  .071(2) Uani d . 1 . C
  H39A  -.112(3)  .0087(5) 1.1948(5)  .107 Uiso calc R 1 . H
  H39B  -.1858(14)  .109(2)  1.1764(9)  .107 Uiso calc R 1 . H
  H39C  -.060(2)  .103(3)  1.1591(5)  .107 Uiso calc R 1 . H
  C40  .1695(4)  -.3959(4)  .7871(2)  .0363(13) Uani d . 1 . C
  H40A  .1765(4)  -.3198(4)  .7834(2)  .044 Uiso calc R 1 . H
  H40B  .0951(4)  -.4063(4)  .8026(2)  .044 Uiso calc R 1 . H
  C41  .2448(4)  -.4494(4)  .8253(2)  .0329(13) Uani d . 1 . C
  H41A  .2265(4)  -.5219(4)  .8352(2)  .039 Uiso calc R 1 . H
  H41B  .3189(4)  -.4530(4)  .8066(2)  .039 Uiso calc R 1 . H
  C42  .2388(4)  -.3921(4)  .8760(2)  .0421(14) Uani d . 1 . C
  H42A  .2731(4)  -.3264(4)  .8668(2)  .050 Uiso calc R 1 . H
  H42B  .1630(4)  -.3732(4)  .8899(2)  .050 Uiso calc R 1 . H
  C43  .2917(4)  -.4554(4)  .9200(2)  .0380(14) Uani d . 1 . C
  H43A  .2548(4)  -.5194(4)  .9303(2)  .046 Uiso calc R 1 . H
  H43B  .3662(4)  -.4777(4)  .9053(2)  .046 Uiso calc R 1 . H
  C44  .2925(5)  -.3998(4)  .9693(2)  .0429(14) Uani d . 1 . C
  H44A  .2192(5)  -.3698(4)  .9816(2)  .051 Uiso calc R 1 . H
  H44B  .3374(5)  -.3410(4)  .9600(2)  .051 Uiso calc R 1 . H
  C45  .3334(4)  -.4685(4) 1.0152(2)  .0382(14) Uani d . 1 . C
  H45A  .4055(4)  -.5008(4) 1.0023(2)  .046 Uiso calc R 1 . H
  H45B  .2867(4)  -.5257(4) 1.0253(2)  .046 Uiso calc R 1 . H
  C46  .3391(5)  -.4134(4) 1.0650(2)  .0456(15) Uani d . 1 . C
  H46A  .2691(5)  -.3745(4) 1.0760(2)  .055 Uiso calc R 1 . H
  H46B  .3922(5)  -.3616(4) 1.0561(2)  .055 Uiso calc R 1 . H
  C47  .3687(4)  -.4868(4) 1.1120(2)  .0404(14) Uani d . 1 . C
  H47A  .4375(4)  -.5274(4) 1.1007(2)  .048 Uiso calc R 1 . H
  H47B  .3142(4)  -.5370(4) 1.1217(2)  .048 Uiso calc R 1 . H
  C48  .3782(5)  -.4314(4) 1.1613(2)  .0449(15) Uani d . 1 . C
  H48A  .3104(5)  -.3886(4) 1.1719(2)  .054 Uiso calc R 1 . H
  H48B  .4347(5)  -.3833(4) 1.1520(2)  .054 Uiso calc R 1 . H
  C49  .4038(5)  -.5062(5) 1.2094(2)  .051(2) Uani d . 1 . C
  H49A  .4687(5)  -.5528(5) 1.1983(2)  .062 Uiso calc R 1 . H
  H49B  .4194(5)  -.4641(5) 1.2369(2)  .062 Uiso calc R 1 . H
  C50  .3129(5)  -.5741(5) 1.2333(2)  .060(2) Uani d . 1 . C
  H50A  .3322(13)  -.616(2)  1.2646(8)  .089 Uiso calc R 1 . H
  H50B  .3013(19)  -.6208(19) 1.2073(5)  .089 Uiso calc R 1 . H
  H50C  .2475(8)  -.5287(5) 1.2431(12)  .089 Uiso calc R 1 . H
  C51  .4288(4)  -.1119(4)  .7281(2)  .0304(12) Uani d . 1 . C
  H51A  .4467(4)  -.0387(4)  .7251(2)  .036 Uiso calc R 1 . H
  H51B  .3517(4)  -.1121(4)  .7412(2)  .036 Uiso calc R 1 . H
  C52  .4923(4)  -.1772(4)  .7685(2)  .0332(13) Uani d . 1 . C
  H52A  .4721(4)  -.2498(4)  .7726(2)  .040 Uiso calc R 1 . H
  H52B  .5693(4)  -.1796(4)  .7548(2)  .040 Uiso calc R 1 . H
  C53  .4715(4)  -.1312(4)  .8233(2)  .0378(14) Uani d . 1 . C
  H53A  .4942(4)  -.0596(4)  .8191(2)  .045 Uiso calc R 1 . H
  H53B  .3940(4)  -.1260(4)  .8361(2)  .045 Uiso calc R 1 . H
  C54  .5300(4)  -.1967(4)  .8654(2)  .0406(14) Uani d . 1 . C
  H54A  .5066(4)  -.2681(4)  .8700(2)  .049 Uiso calc R 1 . H
  H54B  .6074(4)  -.2026(4)  .8525(2)  .049 Uiso calc R 1 . H
  C55  .5093(4)  -.1490(4)  .9196(2)  .0395(14) Uani d . 1 . C
  H55A  .4320(4)  -.1445(4)  .9328(2)  .047 Uiso calc R 1 . H
  H55B  .5312(4)  -.0770(4)  .9148(2)  .047 Uiso calc R 1 . H
  C56  .5699(5)  -.2131(4)  .9617(2)  .0438(15) Uani d . 1 . C
  H56A  .5467(5)  -.2846(4)  .9671(2)  .053 Uiso calc R 1 . H
  H56B  .6470(5)  -.2191(4)  .9481(2)  .053 Uiso calc R 1 . H
  C57  .5516(5)  -.1643(4) 1.0158(2)  .049(2) Uani d . 1 . C
  H57A  .5757(5)  -.0931(4) 1.0104(2)  .059 Uiso calc R 1 . H
  H57B  .4744(5)  -.1573(4) 1.0291(2)  .059 Uiso calc R 1 . H
  C58  .6096(5)  -.2274(4) 1.0580(2)  .047(2) Uani d . 1 . C
  H58A  .6869(5)  -.2336(4) 1.0448(2)  .056 Uiso calc R 1 . H
  H58B  .5863(5)  -.2988(4) 1.0630(2)  .056 Uiso calc R 1 . H
  C59  .5908(5)  -.1801(5) 1.1122(2)  .058(2) Uani d . 1 . C
  H59A  .6153(5)  -.1092(5) 1.1074(2)  .070 Uiso calc R 1 . H
  H59B  .5134(5)  -.1729(5) 1.1252(2)  .070 Uiso calc R 1 . H
  C60  .6482(5)  -.2455(4) 1.1545(2)  .054(2) Uani d . 1 . C
  H60A  .6247(5)  -.3167(4) 1.1590(2)  .065 Uiso calc R 1 . H
  H60B  .7258(5)  -.2516(4) 1.1419(2)  .065 Uiso calc R 1 . H
  C61  .6271(7)  -.1982(6) 1.2087(2)  .101(3) Uani d . 1 . C
  H61A  .662(4)  -.245(2)  1.2341(6)  .152 Uiso calc R 1 . H
  H61B  .5503(8)  -.190(4)  1.2210(10)  .152 Uiso calc R 1 . H
  H61C  .656(4)  -.130(2)  1.2053(5)  .152 Uiso calc R 1 . H
  C62  .1266(4)  .1384(4)  .6844(2)  .0336(13) Uani d . 1 . C
  H62A  .1227(4)  .0749(4)  .7089(2)  .040 Uiso calc R 1 . H
  H62B  .1926(4)  .1694(4)  .6874(2)  .040 Uiso calc R 1 . H
  C63  .0297(4)  .2179(4)  .7023(2)  .0353(13) Uani d . 1 . C
  H63A  -.0369(4)  .1835(4)  .7056(2)  .042 Uiso calc R 1 . H
  H63B  .0264(4)  .2773(4)  .6753(2)  .042 Uiso calc R 1 . H
  C64  .0389(4)  .2597(4)  .7562(2)  .0364(13) Uani d . 1 . C
  H64A  .0458(4)  .1995(4)  .7825(2)  .044 Uiso calc R 1 . H
  H64B  .1046(4)  .2958(4)  .7522(2)  .044 Uiso calc R 1 . H
  C65  -.0569(4)  .3358(4)  .7774(2)  .0396(14) Uani d . 1 . C
  H65A  -.1208(4)  .2971(4)  .7872(2)  .048 Uiso calc R 1 . H
  H65B  -.0711(4)  .3904(4)  .7493(2)  .048 Uiso calc R 1 . H
  C66  -.0362(5)  .3890(4)  .8266(2)  .0417(14) Uani d . 1 . C
  H66A  .0235(5)  .4329(4)  .8154(2)  .050 Uiso calc R 1 . H
  H66B  -.1001(5)  .4361(4)  .8386(2)  .050 Uiso calc R 1 . H
  C67  -.0101(4)  .3154(4)  .8736(2)  .0395(14) Uani d . 1 . C
  H67A  .0550(4)  .2696(4)  .8620(2)  .047 Uiso calc R 1 . H
  H67B  -.0689(4)  .2701(4)  .8843(2)  .047 Uiso calc R 1 . H
  C68  .0070(4)  .3685(4)  .9219(2)  .0405(14) Uani d . 1 . C
  H68A  .0634(4)  .4163(4)  .9109(2)  .049 Uiso calc R 1 . H
  H68B  -.0594(4)  .4116(4)  .9346(2)  .049 Uiso calc R 1 . H
  C69  .0379(5)  .2941(4)  .9676(2)  .047(2) Uani d . 1 . C
  H69A  .1024(5)  .2491(4)  .9542(2)  .056 Uiso calc R 1 . H
  H69B  -.0200(5)  .2481(4)  .9791(2)  .056 Uiso calc R 1 . H
  C70  .0599(4)  .3439(4) 1.0162(2)  .0405(14) Uani d . 1 . C
  H70A  .1188(4)  .3888(4) 1.0049(2)  .049 Uiso calc R 1 . H
  H70B  -.0040(4)  .3899(4) 1.0293(2)  .049 Uiso calc R 1 . H
  C71  .0885(5)  .2691(5) 1.0614(2)  .055(2) Uani d . 1 . C
  H71A  .1513(5)  .2219(5) 1.0481(2)  .065 Uiso calc R 1 . H
  H71B  .0288(5)  .2255(5) 1.0733(2)  .065 Uiso calc R 1 . H
  C72  .1134(5)  .3192(4) 1.1094(2)  .051(2) Uani d . 1 . C
  H72A  .125(3)  .2646(5) 1.1374(5)  .076 Uiso calc R 1 . H
  H72B  .0535(12)  .3690(19) 1.1221(8)  .076 Uiso calc R 1 . H
  H72C  .1777(16)  .356(2)  1.0992(4)  .076 Uiso calc R 1 . H
  O4  -.1401(3)  -.3196(3)  .60264(14)  .0488(10) Uani d . 1 . O
  H4  -.166(3)  -.3732(6)  .5964(18)  .073 Uiso calc R 1 . H
  O6  .1543(3)  -.5607(3)  .64314(15)  .0514(10) Uani d . 1 . O
  H6  .2123(18)  -.561(2)  .654(2)  .077 Uiso calc R 1 . H
  O10  .3551(3)  -.5870(3)  .67834(13)  .0402(9) Uani d . 1 . O
  H10  .399(3)  -.6193(13)  .6562(16)  .060 Uiso calc R 1 . H
  O12  .6015(3)  -.3150(3)  .62337(12)  .0374(9) Uani d . 1 . O
  H12  .6355(19)  -.3626(15)  .6059(17)  .056 Uiso calc R 1 . H
  O16  .5264(3)  -.1490(3)  .55522(11)  .0397(9) Uani d . 1 . O
  H16  .552(3)  -.184(3)  .5798(2)  .060 Uiso calc R 1 . H
  O18  .2327(3)  .0907(3)  .51411(11)  .0396(9) Uani d . 1 . O
  H18  .174(2)  .120(4)  .5274(3)  .059 Uiso calc R 1 . H
  O22  .0210(3)  .1619(3)  .53895(12)  .0372(9) Uani d . 1 . O
  H22  -.0304(3)  .200(3)  .5291(17)  .056 Uiso calc R 1 . H
  O24  -.2234(3)  -.1095(3)  .59256(12)  .0357(9) Uani d . 1 . O
  H24  -.2048(12)  -.1737(5)  .5927(19)  .054 Uiso calc R 1 . H
  O1S  -.2571(3)  -.4442(3)  .55946(13)  .0544(11) Uani d . 1 . O
  H1S  -.273(5)  -.5061(18)  .5628(4)  .082 Uiso calc R 1 . H
  O2S  -.1314(4)  -.7345(4)  .4910(2)  .0753(14) Uani d . 1 . O
  H2S  -.1818(7)  -.721(6)  .5152(12)  .113 Uiso calc R 1 . H
  O3S  .5105(4)  -.7083(3)  .6187(2)  .0728(13) Uani d . 1 . O
  H3S  .512(7)  -.7080(13)  .6509(6)  .109 Uiso calc R 1 . H
  O4S  .7282(4)  -.6603(4)  .5844(2)  .0681(12) Uani d . 1 . O
  H4S  .743(4)  -.602(3)  .5701(19)  .102 Uiso calc R 1 . H
  C1S  -.2457(9)  -.4007(9)  .4959(3)  .155(4) Uani d U 1 . C
  H1S1  -.2287(9)  -.3271(9)  .4901(3)  .186 Uiso calc R 1 . H
  H1S2  -.1927(9)  -.4451(9)  .4733(3)  .186 Uiso calc R 1 . H
  C2S  -.3638(10)  -.4133(10)  .4883(4)  .212(6) Uani d U 1 . C
  H2S1  -.378(3)  -.376(7)  .455(2)  .318 Uiso calc R 1 . H
  H2S2  -.4133(11)  -.384(8)  .518(2)  .318 Uiso calc R 1 . H
  H2S3  -.373(3)  -.4875(10)  .488(4)  .318 Uiso calc R 1 . H
  C3S  -.1747(6)  -.7683(5)  .4443(2)  .063(2) Uani d . 1 . C
  H3S1  -.1901(6)  -.8423(5)  .4501(2)  .076 Uiso calc R 1 . H
  H3S2  -.1232(6)  -.7594(5)  .4116(2)  .076 Uiso calc R 1 . H
  C4S  -.2782(6)  -.6951(6)  .4412(3)  .084(2) Uani d . 1 . C
  H4S1  -.2603(6)  -.6231(7)  .4320(17)  .125 Uiso calc R 1 . H
  H4S2  -.3243(16)  -.699(3)  .4754(6)  .125 Uiso calc R 1 . H
  H4S3  -.3153(18)  -.717(2)  .4143(12)  .125 Uiso calc R 1 . H
  C5S  .4990(6)  -.8145(6)  .6060(3)  .097(3) Uani d . 1 . C
  H5S1  .4997(6)  -.8150(6)  .5676(3)  .116 Uiso calc R 1 . H
  H5S2  .4295(6)  -.8359(6)  .6240(3)  .116 Uiso calc R 1 . H
  C6S  .5866(5)  -.8919(5)  .6223(3)  .083(2) Uani d . 1 . C
  H6S1  .6553(6)  -.8730(19)  .6032(13)  .124 Uiso calc R 1 . H
  H6S2  .5749(19)  -.9620(7)  .6142(15)  .124 Uiso calc R 1 . H
  H6S3  .587(2)  -.891(2)  .6602(4)  .124 Uiso calc R 1 . H
  C7S  .7932(5)  -.6907(6)  .6253(2)  .075(2) Uani d . 1 . C
  H7S1  .8625(5)  -.6612(6)  .6152(2)  .090 Uiso calc R 1 . H
  H7S2  .8070(5)  -.7678(6)  .6285(2)  .090 Uiso calc R 1 . H
  C8S  .7417(7)  -.6545(8)  .6766(3)  .130(4) Uani d U 1 . C
  H8S1  .737(5)  -.5780(8)  .6750(9)  .195 Uiso calc R 1 . H
  H8S2  .784(3)  -.684(5)  .7039(5)  .195 Uiso calc R 1 . H
  H8S3  .670(2)  -.678(5)  .6850(13)  .195 Uiso calc R 1 . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
  C1  .026(3)  .036(3)  .020(3)  .005(3)  -.003(2)  -.003(2)
  C2  .029(3)  .048(4)  .018(3)  -.010(3)  -.004(2)  .001(2)
  C3  .024(3)  .033(3)  .031(3)  -.003(3)  .000(2)  .003(2)
  C4  .029(3)  .045(4)  .041(3)  -.009(3)  -.011(2)  -.002(3)
  C5  .045(4)  .039(4)  .046(3)  -.011(3)  -.017(3)  -.012(3)
  C6  .039(4)  .030(3)  .043(3)  -.003(3)  -.010(3)  -.002(3)
  C7  .026(3)  .032(3)  .034(3)  -.007(3)  -.008(2)  .005(2)
  C8  .040(3)  .020(3)  .032(3)  -.006(3)  -.007(2)  .001(2)
  C9  .026(3)  .030(3)  .026(3)  -.003(3)  -.007(2)  .001(2)
  C10  .037(3)  .026(3)  .030(3)  -.004(3)  -.012(2)  .000(2)
  C11  .035(3)  .028(3)  .032(3)  .002(3)  -.007(2)  -.005(2)
  C12  .028(3)  .043(4)  .026(3)  -.001(3)  -.007(2)  -.003(2)
  C13  .029(3)  .031(3)  .017(2)  -.001(2)  -.005(2)  -.001(2)
  C14  .024(3)  .033(3)  .028(3)  -.005(2)  -.004(2)  -.001(2)
  C15  .026(3)  .021(3)  .025(3)  -.008(2)  -.004(2)  -.001(2)
  C16  .023(3)  .027(3)  .027(3)  -.005(2)  .000(2)  -.001(2)
  C17  .027(3)  .047(3)  .015(3)  -.011(3)  .002(2)  -.001(2)
  C18  .025(3)  .033(3)  .021(3)  -.009(3)  -.006(2)  .004(2)
  C19  .036(3)  .034(3)  .019(3)  -.013(3)  -.004(2)  -.005(2)
  C20  .034(3)  .029(3)  .024(3)  -.002(3)  -.005(2)  -.004(2)
  C21  .031(3)  .031(3)  .021(3)  .003(3)  -.008(2)  -.002(2)
  C22  .033(3)  .030(3)  .024(3)  -.001(3)  .001(2)  .002(2)
  C23  .024(3)  .039(3)  .021(3)  .001(3)  -.008(2)  -.004(2)
  C24  .027(3)  .035(3)  .027(3)  -.004(3)  -.002(2)  -.004(2)
  C25  .034(3)  .032(3)  .028(3)  -.012(3)  -.007(2)  .001(2)
  C26  .029(3)  .038(3)  .020(3)  .002(3)  -.003(2)  -.002(2)
  C27  .029(3)  .031(3)  .018(3)  -.011(3)  -.005(2)  -.002(2)
  C28  .025(3)  .033(3)  .020(3)  .003(2)  -.006(2)  -.004(2)
  C29  .040(4)  .050(4)  .025(3)  -.012(3)  .002(2)  -.003(2)
  C30  .040(4)  .053(4)  .032(3)  -.007(3)  -.002(2)  -.015(2)
  C31  .099(6)  .065(5)  .067(5)  .015(5)  .032(4)  -.007(3)
  C32  .106(7)  .070(5)  .081(5)  .017(5)  -.015(4)  -.005(4)
  C33  .093(6)  .103(6)  .046(4)  -.032(5)  -.006(3)  -.029(4)
  C34  .269(12)  .043(5)  .053(5)  .006(6)  -.022(6)  -.003(4)
  C35  .076(5)  .081(5)  .047(4)  -.029(4)  .006(3)  -.024(4)
  C36  .335(15)  .045(5)  .047(5)  .019(7)  -.030(6)  -.016(4)
  C37  .059(4)  .065(5)  .054(4)  -.010(4)  .005(3)  -.011(3)
  C38  .293(14)  .071(6)  .048(5)  .027(7)  -.023(6)  -.013(4)
  C39  .067(5)  .076(5)  .068(4)  -.007(4)  -.011(3)  .006(4)
  C40  .037(3)  .040(3)  .031(3)  -.008(3)  -.003(2)  .005(2)
  C41  .027(3)  .034(3)  .034(3)  .000(3)  -.001(2)  .004(2)
  C42  .048(4)  .042(4)  .034(3)  .004(3)  -.007(2)  .002(2)
  C43  .037(3)  .048(4)  .030(3)  -.002(3)  -.008(2)  .002(2)
  C44  .052(4)  .047(4)  .030(3)  -.005(3)  -.011(2)  .002(2)
  C45  .032(3)  .048(4)  .035(3)  -.002(3)  -.010(2)  -.002(3)
  C46  .052(4)  .047(4)  .039(3)  -.007(3)  -.013(3)  .003(3)
  C47  .036(3)  .048(4)  .039(3)  -.002(3)  -.010(2)  -.005(3)
  C48  .049(4)  .048(4)  .041(3)  -.003(3)  -.017(3)  -.005(3)
  C49  .055(4)  .057(4)  .045(3)  .000(3)  -.018(3)  -.014(3)
  C50  .063(5)  .065(5)  .047(4)  .011(4)  -.011(3)  -.003(3)
  C51  .031(3)  .032(3)  .031(3)  -.006(3)  -.010(2)  -.006(2)
  C52  .034(3)  .033(3)  .034(3)  .001(3)  -.011(2)  -.004(2)
  C53  .043(4)  .038(3)  .033(3)  .002(3)  -.012(2)  -.003(2)
  C54  .044(4)  .049(4)  .031(3)  -.003(3)  -.013(2)  -.006(2)
  C55  .048(4)  .043(4)  .029(3)  .001(3)  -.015(2)  -.003(2)
  C56  .054(4)  .046(4)  .032(3)  .000(3)  -.014(3)  -.002(2)
  C57  .071(5)  .042(4)  .037(3)  .005(3)  -.022(3)  -.005(3)
  C58  .065(4)  .042(4)  .036(3)  .001(3)  -.022(3)  -.003(3)
  C59  .094(5)  .047(4)  .036(3)  .016(4)  -.031(3)  -.005(3)
  C60  .083(5)  .042(4)  .040(4)  .011(3)  -.029(3)  -.005(3)
  C61  .171(8)  .093(6)  .038(4)  .042(6)  -.046(4)  -.009(4)
  C62  .037(3)  .035(3)  .028(3)  .001(3)  -.005(2)  -.003(2)
  C63  .036(3)  .036(3)  .033(3)  -.001(3)  -.007(2)  -.002(2)
  C64  .041(4)  .039(3)  .031(3)  -.007(3)  -.009(2)  -.004(2)
  C65  .049(4)  .032(3)  .037(3)  .001(3)  -.005(2)  -.003(2)
  C66  .051(4)  .036(4)  .039(3)  .004(3)  -.005(3)  -.015(2)
  C67  .044(4)  .043(4)  .034(3)  -.010(3)  -.007(2)  -.007(2)
  C68  .047(4)  .048(4)  .027(3)  -.007(3)  -.003(2)  -.007(2)
  C69  .052(4)  .058(4)  .033(3)  -.006(3)  -.007(3)  -.011(3)
  C70  .039(4)  .050(4)  .032(3)  -.005(3)  -.004(2)  -.004(3)
  C71  .066(5)  .053(4)  .046(4)  -.002(3)  -.015(3)  -.002(3)
  C72  .060(4)  .054(4)  .037(3)  -.004(3)  -.009(3)  .001(3)
  O4  .044(3)  .051(3)  .061(2)  -.010(2)  -.027(2)  -.015(2)
  O6  .047(3)  .036(2)  .076(3)  .003(2)  -.020(2)  -.019(2)
  O10  .041(3)  .028(2)  .053(2)  -.004(2)  -.008(2)  -.005(2)
  O12  .026(2)  .039(2)  .044(2)  .001(2)  .002(2)  -.007(2)
  O16  .033(2)  .050(3)  .033(2)  .004(2)  -.001(2)  -.001(2)
  O18  .033(2)  .056(3)  .028(2)  -.002(2)  -.0038(15)  .004(2)
  O22  .036(2)  .037(2)  .037(2)  -.002(2)  -.009(2)  .009(2)
  O24  .033(2)  .036(2)  .039(2)  -.008(2)  -.005(2)  -.003(2)
  O1S  .053(3)  .044(3)  .067(3)  -.008(2)  -.007(2)  -.011(2)
  O2S  .077(3)  .080(4)  .070(3)  -.014(3)  -.019(2)  .012(3)
  O3S  .064(3)  .045(3)  .113(3)  .003(2)  -.014(3)  -.036(2)
  O4S  .065(3)  .056(3)  .085(3)  -.004(2)  -.026(2)  .007(2)
  C1S  .147(8)  .231(9)  .106(6)  .026(7)  -.070(6)  -.079(6)
  C2S  .242(13)  .266(13)  .135(8)  .133(11)  -.089(8)  -.128(8)
  C3S  .083(5)  .059(5)  .059(4)  -.037(4)  -.023(3)  .001(3)
  C4S  .082(6)  .086(6)  .090(5)  -.023(5)  -.033(4)  .006(4)
  C5S  .065(6)  .048(5)  .182(8)  -.016(4)  -.008(5)  -.035(5)
  C6S  .051(5)  .031(4)  .166(7)  -.004(4)  -.015(4)  -.010(4)
  C7S  .060(5)  .094(6)  .074(5)  .008(4)  -.029(4)  -.006(4)
  C8S  .101(7)  .212(10)  .091(6)  .047(7)  -.049(5)  -.094(6)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  C1 C28 . 1.394(6) y
  C1 C24 . 1.401(6) y
  C1 C2 . 1.524(6) y
  C2 C3 . 1.521(7) y
  C2 C29 . 1.536(6) y
  C2 H2 .  .98 ?
  C3 C25 . 1.393(6) y
  C3 C4 . 1.410(7) y
  C4 C5 . 1.378(7) y
  C4 O4 . 1.387(6) y
  C5 C6 . 1.387(7) y
  C5 H5 .  .93 ?
  C6 O6 . 1.373(6) y
  C6 C7 . 1.396(7) y
  C7 C25 . 1.387(7) y
  C7 C8 . 1.517(6) y
  C8 C9 . 1.523(6) y
  C8 C40 . 1.530(6) y
  C8 H8 .  .98 ?
  C9 C10 . 1.383(6) y
  C9 C26 . 1.393(6) y
  C10 O10 . 1.373(6) y
  C10 C11 . 1.385(6) y
  C11 C12 . 1.385(7) y
  C11 H11 .  .93 ?
  C12 O12 . 1.394(5) y
  C12 C13 . 1.397(6) y
  C13 C26 . 1.379(6) y
  C13 C14 . 1.532(6) y
  C14 C15 . 1.532(6) y
  C14 C51 . 1.544(6) y
  C14 H14 .  .98 ?
  C15 C27 . 1.388(6) y
  C15 C16 . 1.391(5) y
  C16 O16 . 1.383(5) y
  C16 C17 . 1.389(6) y
  C17 C18 . 1.369(6) y
  C17 H17 .  .93 ?
  C18 C19 . 1.391(6) y
  C18 O18 . 1.400(5) y
  C19 C27 . 1.393(6) y
  C19 C20 . 1.517(6) y
  C20 C21 . 1.516(6) y
  C20 C62 . 1.530(6) y
  C20 H20 .  .98 ?
  C21 C28 . 1.387(6) y
  C21 C22 . 1.398(6) y
  C22 C23 . 1.386(6) y
  C22 O22 . 1.390(5) y
  C23 C24 . 1.385(6) y
  C23 H23 .  .93 ?
  C24 O24 . 1.379(5) y
  C25 H25 .  .93 ?
  C26 H26 .  .93 ?
  C27 H27 .  .93 ?
  C28 H28 .  .93 ?
  C29 C30 . 1.503(7) ?
  C29 H29A .  .97 ?
  C29 H29B .  .97 ?
  C30 C31 . 1.566(7) ?
  C30 H30A .  .97 ?
  C30 H30B .  .97 ?
  C31 C32 . 1.420(8) ?
  C31 H31A .  .97 ?
  C31 H31B .  .97 ?
  C32 C33 . 1.520(8) ?
  C32 H32A .  .97 ?
  C32 H32B .  .97 ?
  C33 C34 . 1.430(9) ?
  C33 H33A .  .97 ?
  C33 H33B .  .97 ?
  C34 C35 . 1.493(8) ?
  C34 H34A .  .97 ?
  C34 H34B .  .97 ?
  C35 C36 . 1.423(8) ?
  C35 H35A .  .97 ?
  C35 H35B .  .97 ?
  C36 C37 . 1.486(8) ?
  C36 H36A .  .97 ?
  C36 H36B .  .97 ?
  C37 C38 . 1.447(8) ?
  C37 H37A .  .97 ?
  C37 H37B .  .97 ?
  C38 C39 . 1.481(8) ?
  C38 H38A .  .97 ?
  C38 H38B .  .97 ?
  C39 H39A .  .96 ?
  C39 H39B .  .96 ?
  C39 H39C .  .96 ?
  C40 C41 . 1.522(6) ?
  C40 H40A .  .97 ?
  C40 H40B .  .97 ?
  C41 C42 . 1.519(6) ?
  C41 H41A .  .97 ?
  C41 H41B .  .97 ?
  C42 C43 . 1.510(6) ?
  C42 H42A .  .97 ?
  C42 H42B .  .97 ?
  C43 C44 . 1.491(7) ?
  C43 H43A .  .97 ?
  C43 H43B .  .97 ?
  C44 C45 . 1.509(6) ?
  C44 H44A .  .97 ?
  C44 H44B .  .97 ?
  C45 C46 . 1.510(7) ?
  C45 H45A .  .97 ?
  C45 H45B .  .97 ?
  C46 C47 . 1.511(6) ?
  C46 H46A .  .97 ?
  C46 H46B .  .97 ?
  C47 C48 . 1.513(7) ?
  C47 H47A .  .97 ?
  C47 H47B .  .97 ?
  C48 C49 . 1.526(7) ?
  C48 H48A .  .97 ?
  C48 H48B .  .97 ?
  C49 C50 . 1.515(8) ?
  C49 H49A .  .97 ?
  C49 H49B .  .97 ?
  C50 H50A .  .96 ?
  C50 H50B .  .96 ?
  C50 H50C .  .96 ?
  C51 C52 . 1.528(6) ?
  C51 H51A .  .97 ?
  C51 H51B .  .97 ?
  C52 C53 . 1.525(6) ?
  C52 H52A .  .97 ?
  C52 H52B .  .97 ?
  C53 C54 . 1.524(6) ?
  C53 H53A .  .97 ?
  C53 H53B .  .97 ?
  C54 C55 . 1.522(6) ?
  C54 H54A .  .97 ?
  C54 H54B .  .97 ?
  C55 C56 . 1.531(6) ?
  C55 H55A .  .97 ?
  C55 H55B .  .97 ?
  C56 C57 . 1.527(7) ?
  C56 H56A .  .97 ?
  C56 H56B .  .97 ?
  C57 C58 . 1.509(7) ?
  C57 H57A .  .97 ?
  C57 H57B .  .97 ?
  C58 C59 . 1.521(7) ?
  C58 H58A .  .97 ?
  C58 H58B .  .97 ?
  C59 C60 . 1.520(7) ?
  C59 H59A .  .97 ?
  C59 H59B .  .97 ?
  C60 C61 . 1.519(7) ?
  C60 H60A .  .97 ?
  C60 H60B .  .97 ?
  C61 H61A .  .96 ?
  C61 H61B .  .96 ?
  C61 H61C .  .96 ?
  C62 C63 . 1.528(6) ?
  C62 H62A .  .97 ?
  C62 H62B .  .97 ?
  C63 C64 . 1.535(6) ?
  C63 H63A .  .97 ?
  C63 H63B .  .97 ?
  C64 C65 . 1.514(6) ?
  C64 H64A .  .97 ?
  C64 H64B .  .97 ?
  C65 C66 . 1.539(6) ?
  C65 H65A .  .97 ?
  C65 H65B .  .97 ?
  C66 C67 . 1.499(6) ?
  C66 H66A .  .97 ?
  C66 H66B .  .97 ?
  C67 C68 . 1.503(6) ?
  C67 H67A .  .97 ?
  C67 H67B .  .97 ?
  C68 C69 . 1.497(7) ?
  C68 H68A .  .97 ?
  C68 H68B .  .97 ?
  C69 C70 . 1.508(7) ?
  C69 H69A .  .97 ?
  C69 H69B .  .97 ?
  C70 C71 . 1.483(7) ?
  C70 H70A .  .97 ?
  C70 H70B .  .97 ?
  C71 C72 . 1.509(7) ?
  C71 H71A .  .97 ?
  C71 H71B .  .97 ?
  C72 H72A .  .96 ?
  C72 H72B .  .96 ?
  C72 H72C .  .96 ?
  O4 H4 .  .82 ?
  O6 H6 .  .82 ?
  O10 H10 .  .82 ?
  O12 H12 .  .82 ?
  O16 H16 .  .82 ?
  O18 H18 .  .82 ?
  O22 H22 .  .82 ?
  O24 H24 .  .82 ?
  O1S C1S . 1.641(9) ?
  O1S H1S .  .82 ?
  O2S C3S . 1.490(6) ?
  O2S H2S .  .82 ?
  O3S C5S . 1.436(7) ?
  O3S H3S .  .82 ?
  O4S C7S . 1.419(6) ?
  O4S H4S .  .82 ?
  C1S C2S . 1.549(14) ?
  C1S H1S1 .  .97 ?
  C1S H1S2 .  .97 ?
  C2S H2S1 .  .96 ?
  C2S H2S2 .  .96 ?
  C2S H2S3 .  .96 ?
  C3S C4S . 1.519(9) ?
  C3S H3S1 .  .97 ?
  C3S H3S2 .  .97 ?
  C4S H4S1 .  .96 ?
  C4S H4S2 .  .96 ?
  C4S H4S3 .  .96 ?
  C5S C6S . 1.476(9) ?
  C5S H5S1 .  .97 ?
  C5S H5S2 .  .97 ?
  C6S H6S1 .  .96 ?
  C6S H6S2 .  .96 ?
  C6S H6S3 .  .96 ?
  C7S C8S . 1.445(8) ?
  C7S H7S1 .  .97 ?
  C7S H7S2 .  .97 ?
  C8S H8S1 .  .96 ?
  C8S H8S2 .  .96 ?
  C8S H8S3 .  .96 ?