#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2000210.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2000210
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  1991
_journal_volume  47
_journal_page_first  2069
_journal_page_last  2073
loop_
_publ_author_name
 'Burns, J.H.'
 'Lumetta, G.J.'
_chemical_formula_sum  'Zn1 C57 H82 S2 O3'
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P21/c'
_symmetry_space_group_name_Hall  ?
_cell_length_a  12.766(2)
_cell_length_b  39.083(5)
_cell_length_c  12.771(2)
_cell_angle_alpha  90
_cell_angle_beta  116.440(10)
_cell_angle_gamma  90
_cell_volume  5705(2)
_cell_formula_units_Z  4
_exptl_crystal_density_diffrn  1.27
_exptl_crystal_density_meas  1.28
_exptl_crystal_F_000  2328
_exptl_absorpt_coefficient_mu  .569
_diffrn_radiation_type  mo
_diffrn_radiation_wavelength  0.71073
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
 Zn .67650(10) .09386(4) .01800(10)     3.53(4)
 S(1) .6834(3) -.03370(10)    -.0494(3) 4.10(10)
 S(2) .7331(3) .16160(10)   .8991(3) 3.30(10)
 O(1) .5180(8) .1126(2) .0225(7) 5.0(3)
 O(2) .5235(8) .0899(2) -.1632(7) 4.9(3)
 O(3) .7390(8) .0670(3) -.0851(8) 6.1(3)
 O(4) .8644(8) .0786(3) .1318(8) 5.1(3)
 O(5) .7284(7) .1148(3) .1990(8) 5.2(3)
 O(6) .7088(9) -.0137(2) .0556(8) 6.1(3)
 O(7) .7160(8) -.0167(3) -.1302(8) 6.0(3)
 O(8) .5632(7) -.0471(2) -.1044(8) 4.6(3)
 O(9) .7333(7) .1395(2) .9959(7) 4.0(3)
 O(10) .6709(8) .1472(2) .7831(7) 4.6(3)
 O(11) .8514(7) .1731(2) .9278(7) 3.9(3)
 O(12) .6284(7) .0484(2) .0669(7) 4.0(3)
 C(1) .4220(10)  .1199(4) -.0860(10)     4.7(5)
 C(2) .4130(10)  .0913(5) -.1610(10)     6.1(5)
 C(3) .5460(10)  .0601(5) -.2150(10)     7.3(6)
 C(4) .6650(10)  .0607(4) -.2080(10)     7.2(6)
 C(5) .8590(10)  .0586(4) -.0400(10)     7.3(6)
 C(6) .9230(10)  .0795(4) .0630(10)    6.8(6)
 C(7) .9180(10)  .0998(5) .2340(10)    6.6(5)
 C(8) .8350(10)  .1004(4) .2840(10)    6.8(6)
 C(9) .6290(10)  .1139(5) .2250(10)    6.5(6)
 C(10) .655(2) .1315(5) .344(2) 9.9(7)
 C(11) .678(2) .1705(5) .337(2) 9.6(7)
 C(12) .575(2) .1854(5) .229(2) 10.5(7)
 C(13) .5500(10)   .1674(5) .1140(10)     7.7(6)
 C(14) .5300(10)   .1303(4) .1180(10)     4.8(5)
 C(15) .7740(10)   -.0707(3)  .0000(10)    3.0(4)
 C(16) .7758(9) -.0959(3) -.0810(10)     2.5(3)
 C(17) .7090(10)   -.0928(4) -.2070(10)    3.2(4)
 C(18) .7140(10)   -.1172(4) -.2820(10)    3.4(4)
 C(19) .7920(10)   -.1449(4) -.2320(10)    4.8(5)
 C(20) .8580(10)   -.1489(4) -.1130(10)    4.2(4)
 C(21) .8510(10)   -.1234(3) -.0350(10)    3.4(4)
 C(22) .9220(10)   -.1268(3) .0870(10)   3.8(4)
 C(23) .9193(9) -.1031(3) .1650(10)    3.4(4)
 C(24) .8440(10)   -.0748(3) .1180(10)   3.1(4)
 C(25) .6440(10)   -.1153(4) -.4190(10)    5.0(5)
 C(26) .2640(10)   .1110(5) .4680(10)     7.0(5)
 C(27) .4450(10)   .0852(4) .4540(10)     5.7(5)
 C(28) .4270(10)   .3503(4) .9660(10)     6.6(6)
 C(29) 1.0010(10)    -.1066(4) .3020(10)    5.2(5)
 C(30A) .874(3) .4130(10)   .164(4) 4.0(10)
 C(30B) .019(4) .1380(10)   .661(4) 6(2)
 C(30C) .930(2) .4280(7) .153(2) 4.3(7)
 C(30D) .035(5) .422(2) .133(5) 3(2)
 C(30E) -.073(2) .3566(7) .165(2) 5.1(7)
 C(30F) .876(4) .3760(10)   .186(4) 5.0(10)
 C(30G) .087(2) .3920(6) .144(2) 6.1(6)
 C(31) .6510(10)   .1977(3) .9020(10)     2.7(4)
 C(32) .6937(9) .2206(3) 1.0020(10)    2.6(4)
 C(33) .8020(10)   .2165(3) 1.1020(10)   2.8(4)
 C(34) .8380(10)   .2398(3) 1.1960(10)   3.3(4)
 C(35) .7650(10)   .2683(4) 1.1840(10)   4.0(5)
 C(36) .6590(10)   .2733(4) 1.0910(10)   3.3(4)
 C(37) .6200(10)   .2491(3) .9960(10)     3.2(4)
 C(38) .5030(10)   .2526(4) .8960(10)     3.4(4)
 C(39) .4630(10)   .2303(4) .8040(10)     3.4(4)
 C(40) .5400(10)   .2018(4) .8070(10)     3.2(4)
 C(41) .9550(10)   .2370(4) 1.3080(10)   3.8(4)
 C(42) .0250(10)   .2959(4) .8050(10)     6.2(5)
 C(43) .9270(10)   .2649(5) .9150(10)     6.3(5)
 C(44) 1.0290(10)    .2696(4) 1.3150(10)    6.7(6)
 C(45) .3430(10)   .2323(4) .6980(10)     3.9(4)
 C(46) .3580(10)   .2353(4) .5860(10)     5.6(5)
 C(47) .2770(10)   .2370(4) .2160(10)     6.0(5)
 C(48) .2780(10)   .3016(4) .1950(10)     7.0(6)
 C(49) .099(3) .0202(7) .295(2) 19.0(10)
 C(50) .173(2) .0097(6) .414(4) 28(2)
 C(51) .266(3) -.0003(6) .434(2) 18.0(10)
 C(52) .336(2) .5092(6) .021(2) 19.0(10)
 C(53) .352(2) .5125(6) .144(3) 27(2)
 C(54) .252(3) -.0008(6) .637(2) 22.0(10)
 C(55) .155(2) .0126(5) .525(2) 17.8(8)
 H1 .436 .140 -.118 ?
 H2 .352 .122 -.077 ?
 H3 .399 .071 -.129 ?
 H4 .352 .095 -.237 ?
 H5 .490 .059 -.295 ?
 H6 .538 .040 -.176 ?
 H7 .684 .039 -.231 ?
 H8 .672 .078 -.254 ?
 H9 .887 .063 -.097 ?
 H10 .871 .035 -.019 ?
 H11 1.000 .071 .106 ?
 H12 .927 .102 .040 ?
 H13 .930 .122 .213 ?
 H14 .991 .090 .288 ?
 H15 .822 .078 .303 ?
 H16 .865 .114 .353 ?
 H17 .608 .091 .236 ?
 H18 .723 .121 .405 ?
 H19 .590 .129 .360 ?
 H20 .749 .174 .329 ?
 H21 .685 .182 .406 ?
 H22 .591 .209 .222 ?
 H23 .507 .184 .242 ?
 H24 .615 .171 .098 ?
 H25 .482 .177 .054 ?
 H26 .457 .129 .121 ?
 H27 .660 -.073 -.238 ?
 H28 .800 -.161 -.282 ?
 H29 .907 -.168 -.082 ?
 H30 .972 -.146 .166 ?
 H31 .842 -.058 .170 ?
 H32 .851 .198 1.107 ?
 H33 .792 .285 1.244 ?
 H34 .611 .292 1.089 ?
 H35 .454 .271 .896 ?
 H36 .513 .186 .744 ?
 H37 .659 .025 .064 ?
 H38 .557 .048 .081 ?