data_2000249
_journal_name_full 'Acta Cryst. C'
_journal_year   1991
_journal_volume  47
_journal_page_first  1881
_journal_page_last  1885
loop_
_publ_author_name
 'Barnes, J.C.'
 'Horspool, W.M.'
 'Mackie, F.I.'
_chemical_formula_sum  'C25 H19 Cl1 O1'
_chemical_formula_weight  370.88
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_cell_length_a  12.211(8)
_cell_length_b  26.50(2)
_cell_length_c  12.477(9)
_cell_angle_alpha  90
_cell_angle_beta  99.120(10)
_cell_angle_gamma  90
_cell_volume  3982.8
_cell_formula_units_Z  8
_exptl_crystal_density_diffrn  1.236
_exptl_crystal_density_meas  ?
_exptl_crystal_F_000  1552
_exptl_absorpt_coefficient_mu  0.16
_diffrn_radiation_type  Mo
_diffrn_radiation_wavelength  0.71069
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
 C1 .5091(7) .0695(4) .6524(6) .050(6)
 C2 .4062(7) .0500(4) .6064(6) .038(5)
 C3 .3404(7) .0759(4) .5224(6) .041(5)
 C4 .3775(7) .1213(4) .4844(6) .047(5)
 C25 .4804(7) .1408(4) .5303(6) .036(5)
 C5 .5462(7) .1149(4) .6143(6) .042(5)
 O6 .5712(7) .0450(3) .7360(6) .042(3)
 C7 .3664(8) .0026(3) .6511(8) .053(6)
 C8 .4050(8) -.0452(3) .6286(8) .053(6)
 C9 .3676(8) -.0877(3) .6779(8) .068(7)
 C10 .2917(8) -.0825(3) .7498(8) .066(7)
 C11 .2531(8) -.0347(3) .7723(8) .074(7)
 C12 .2904(8) .0078(3) .7230(8) .038(5)
 C13 .2323(6) .0532(4) .4638(7) .045(5)
 C14 .2342(6) .0074(4) .4088(7) .044(5)
 C15 .1356(6) -.0137(4) .3562(7) .069(7)
 C16 .0350(6) .0108(4) .3586(7) .103(9)
 C17 .0330(6) .0566(4) .4136(7) .072(7)
 C18 .1317(6) .0778(4) .4661(7) .052(6)
 C19 .3098(7) .1511(4) .3930(9) .029(5)
 C20 .3008(7) .1349(4) .2855(9) .048(6)
 C21 .2355(7) .1618(4) .2029(9) .059(6)
 C22 .1792(7) .2050(4) .2278(9) .052(6)
 C23 .1882(7) .2212(4) .3353(9) .055(6)
 C24 .2536(7) .1943(4) .4179(9) .052(6)
 Cl26 .5294(3) .19560(10)
   .4845(3) .0630(10)
 C28 .6639(10) .1344(5) .6669(12) .059(5)
 C31 .8686(7) .4276(4) .5343(7) .050(6)
 C32 .8881(7) .3813(4) .4874(7) .041(5)
 C33 .8017(7) .3563(4) .4219(7) .037(5)
 C34 .6958(7) .3775(4) .4035(7) .037(5)
 C55 .6764(7) .4238(4) .4504(7) .055(6)
 C35 .7628(7) .4488(4) .5159(7) .044(5)
 O36 .9506(7) .4547(3) .6047(7) .055(3)
 C37 .0016(5) .3607(3) .5111(8) .029(5)
 C38 .0841(5) .3808(3) .4580(8) .044(5)
 C39 .1904(5) .3600(3) .4754(8) .060(7)
 C40 .2142(5) .3192(3) .5458(8) .062(7)
 C41 .1318(5) .2991(3) .5990(8) .064(6)
 C42 .0255(5) .3199(3) .5816(8) .058(6)
 C43 .8278(8) .3070(3) .3739(10) .045(6)
 C44 .8836(8) .3036(3) .2848(10) .055(7)
 C45 .9090(8) .2564(3) .2457(10) .074(7)
 C46 .8787(8) .2126(3) .2957(10) .061(7)
 C47 .8228(8) .2160(3) .3848(10) .072(8)
 C48 .7974(8) .2632(3) .4239(10) .058(6)
 C49 .6051(7) .3500(3) .3303(12) .036(6)
 C50 .5996(7) .3509(3) .2176(12) .071(7)
 C51 .5135(7) .3261(3) .1513(12) .092(8)
 C52 .4328(7) .3004(3) .1975(12) .068(7)
 C53 .4383(7) .2995(3) .3102(12) .076(7)
 C54 .5244(7) .3243(3) .3765(12) .064(7)
 Cl56 .5452(3) .44870(10)
   .4251(4) .0850(10)
 C58 .7325(12) .4989(5) .5778(13) .078(7)
 H8 .4640 -.0491 .5729 .14(3)
 H9 .3979 -.1247 .6602 .14(3)
 H10 .2629 -.1156 .7875 .14(3)
 H11 .1942 -.0309 .8277 .14(3)
 H12 .2603 .0447 .7404 .14(3)
 H14 .3122 -.0116 .4072 .10(2)
 H15 .1372 -.0493 .3139 .10(2)
 H16 -.0413 -.0056 .3179 .10(2)
 H17 -.0448 .0756 .4151 .10(2)
 H18 .1302 .1133 .5084 .10(2)
 H20 .3442 .1014 .2662 .12(3)
 H21 .2282 .1492 .1198 .12(3)
 H22 .1284 .2258 .1640 .12(3)
 H23 .1446 .2547 .3547 .12(3)
 H24 .2607 .2069 .5012 .2(3)
 H38 .0654 .4124 .4033 .09(2)
 H39 .2541 .3757 .4340 .09(2)
 H40 .2968 .3033 .5591 .09(2)
 H41 .1507 .2676 .6535 .09(2)
 H42 -.0381 .3044 .6228 .09(2)
 H44 .9071 .3376 .2462 .12(3)
 H45 .9523 .2540 .1766 .12(3)
 H46 .8984 .1762 .2651 .12(3)
 H47 .7994 .1821 .4231 .12(3)
 H48 .7542 .2658 .4928 .12(3)
 H50 .6620 .3708 .1818 .19(4)
 H51 .5091 .3268 .0642 .19(4)
 H52 .3661 .2812 .1463 .19(4)
 H53 .3759 .2797 .3461 .19(4)
 H54 .5287 .3237 .4638 .19(4)