#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2001847.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_2001847
_journal_name_full 'Acta Crystallographica, Section C'
_journal_year 1993
_journal_volume C49
_journal_page_first 445
_journal_page_last 448
loop_
_publ_author_name
'Yamada, K.'
'Hori, K.'
'Fukuda, Y.'
_chemical_formula_moiety ?
_chemical_formula_sum 'C59 H95 B1 N6 Ni3 O11'
_chemical_formula_weight 1251.32
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_space_group_name_Hall '-P 1'
_cell_length_a 16.965(9)
_cell_length_b 18.847(8)
_cell_length_c 12.108(7)
_cell_angle_alpha 97.41(6)
_cell_angle_beta 95.29(6)
_cell_angle_gamma 117.83(3)
_cell_volume 3344(3)
_cell_formula_units_Z 2
_exptl_crystal_density_diffrn 1.243
_exptl_crystal_density_meas ?
_exptl_crystal_F_000 1336
_exptl_absorpt_coefficient_mu .894
_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
Ni(1) .61383(2) .84231(2) .56929(3)
Ni(2) .64839(2) .74936(2) .85928(3)
O(1) .63500(10)
  .80150(10)
   .7185(2)
O(2) .53920(10)
  .77630(10)
   .8383(2)
O(3) .52530(10)
  .83130(10)
   .6878(2)
C(1) .5650(2) .8035(2) .7491(3)
O(11) .5338(2) .72290(10)
.4993(2)
O(12) .5603(2) .8733(2) .4418(2)
O(21) .72990(10)
   .86300(10)
.9530(2)
O(22) .75600(10)
   .73690(10)
.8321(2)
N(11) .7017(2) .9703(2) .6402(2)
N(12) .7267(2) .8498(2) .4984(2)
N(21) .5652(2) .6243(2) .7692(2)
N(22) .6253(2) .6963(2) 1.0054(2)
C(11) .4700(3) .6937(2) .4158(3)
C(12) .4104(4) .6044(3) .3928(5)
C(13) .4521(3) .7409(3) .3479(4)
C(14) .4966(2) .8253(3) .3611(3)
C(15) .4678(4) .8648(4) .2804(5)
C(16) .7386(5) .9887(3) .7581(4)
C(17) .6587(4) 1.0193(3) .6278(7)
C(18) .7696(3) .9932(3) .5670(6)
C(19) .8004(3) .9349(3) .5403(4)
C(20) .7076(3) .8340(4) .3742(4)
C(21) .7526(3) .7918(3) .5367(4)
C(31) .8133(2) .9057(2) .9476(3)
C(32) .8592(3) .9935(3) 1.0092(4)
C(33) .8647(2) .8767(2) .8934(3)
C(34) .8358(2) .7957(2) .8444(3)
C(35) .9033(3) .7735(3) .7988(4)
C(36) .4682(3) .5998(2) .7367(4)
C(37) .5982(3) .6078(2) .6653(4)
C(38) .5780(3) .5778(2) .8517(4)
C(39) .5638(3) .6075(2) .9661(4)
C(40) .7115(3) .7105(3) 1.0693(4)
C(41) .5828(3) .7322(3) 1.0778(3)
Ni(3) .71547(2) .212301(2) .19839(3)
O(W) .60890(10)
  .22330(10)
   .1031(2)
O(Me) .6277(2) .1689(2) .3140(2)
C(Me) .6275(3) .1248(3) .3982(4)
O(31) .79900(10)
   .1804(2) .2783(2)
O(32) .6504(2) .10170(10)
.0950(2)
N(31) .7806(2) .3319(2) .2971(3)
N(32) .8064(2) .2665(2) .0840(3)
C(51) .7907(2) .1098(2) .2634(3)
C(52) .8635(3) .1035(3) .3390(4)
C(53) .7238(3) .0418(2) .1881(4)
C(54) .6592(3) .0403(2) .1088(4)
C(55) .5927(3) -.0393(3) .0284(4)
C(56) .8183(4) .3369(3) .4134(4)
C(57) .7188(3) .3667(3) .3045(4)
C(58) .8553(4) .3806(3) .2407(6)
C(59) .8497(6) .3533(4) .1333(7)
C(60) .7577(4) .2498(5) -.0320(5)
C(61) .8676(4) .2342(4) .0711(6)
B .0751(2) .3366(2) .7431(3)
C(71) .0580(2) .2412(2) .7267(3)
C(72) .0615(3) .2027(2) .8140(4)
C(73) .0458(3) .1208(3) .7980(4)
C(74) .0269(3) .0773(2) .6904(5)
C(75) .0222(3) .1139(2) .6003(4)
C(76) .0380(2) .1932(2) .6189(3)
C(77) -.0222(2) .3362(2) .7453(3)
C(78) -.1052(2) .2710(2) .6901(3)
C(79) -.1843(3) .2771(3) .6828(4)
C(80) -.1828(3) .3478(4) .72621(5)
C(81) -.1024(3) .4125(3) .7872(6)
C(82) -.0242(3) .4064(2) .7944(5)
C(83) .1161(2) .3741(2) .6330(3)
C(84) .0745(3) .4006(2) .5578(3)
C(85) .1106(4) .4292(3) .4619(4)
C(86) .1891(4) .4305(3) .4407(4)
C(87) .2336(3) .4064(3) .5141(4)
C(88) .1971(3) .3769(2) .6078(4)
C(89) .1430(2) .3939(2) .8624(3)
C(90) .2293(2) .4606(2) .8681(4)
C(91) .2821(3) .5102(3) .9720(5)
C(92) .2518(4) .4941(3) 1.0707(4)
C(93) .1678(4) .4291(3) 1.0687(4)
C(94) .1156(3) .3811(3) .9663(4)
H(121) .369(3) .572(3) .319(4)
H(122) .381(6) .583(5) .456(7)
H(123) .466(6) .596(5) .393(7)
H(131) .417(3) .722(3) .287(4)
H(151) .417(5) .825(4) .219(6)
H(152) .523(6) .896(5) .247(7)
H(153) .451(6) .905(5) .320(7)
H(161) .768(5) .955(5) .769(7)
H(162) .688(3) .973(2) .804(3)
H(163) .784(3) 1.048(3) .787(4)
H(171) .629(3) 1.013(3) .550(4)
H(172) .703(3) 1.078(3) .659(4)
H(173) .609(6) 1.001(5) .677(7)
H(181) .728(6) 1.001(5) .509(7)
H(182) .818(3) 1.048(3) .607(4)
H(191) .828(5) .939(5) .619(7)
H(192) .849(3) .954(2) .493(3)
H(201) .691(5) .872(5) .340(7)
H(202) .653(6) .777(5) .356(7)
H(203) .758(5) .832(4) .342(6)
H(211) .768(6) .799(5) .619(8)
H(212) .804(5) .795(4) .500(6)
H(213) .698(6) .736(6) .506(8)
H(321) .919(6) 1.033(5) .992(7)
H(322) .866(6) .989(5) 1.091(7)
H(323) .814(6) 1.013(5) .995(8)
H(331) .919(2) .910(2) .898(3)
H(351) .962(3) .823(3) .795(4)
H(352) .878(3) .737(3) .723(4)
H(353) .915(6) .744(5) .856(7)
H(361) .442(5) .604(4) .806(6)
H(362) .437(2) .541(2) .696(3)
H(363) .459(3) .634(3) .686(4)
H(371) .663(4) .622(3) .682(5)
H(372) .591(2) .642(2) .612(3)
H(373) .561(4) .549(4) .630(5)
H(381) .534(4) .518(3) .827(5)
H(382) .641(3) .586(3) .853(4)
H(391) .573(3) .574(3) 1.018(4)
H(392) .499(4) .594(3) .957(5)
H(401) .743(3) .690(2) 1.019(4)
H(402) .700(3) .681(2) 1.135(3)
H(403 .749(3) .770(3) 1.098(4)
H(411) .525(2) .727(2) 1.042(3)
H(412) .629(3) .792(2) 1.104(4)
H(413) .574(3) .704(3) 1.144(4)
H(W1) .576(4) .167(4) .070(5)
H(W2) .566(3) .226(3) .1361(4)
H(MO) .593(4) .174(3) .317(5)
H(Me1) .691(6) .132(5) .403(7)
H(Me2) .616(6) .138(5) .475(8)
H(Me3) .583(6) .066(5) .362(7)
H(521) .923(6) .104(5) .345(7)
H(522) .874(5) .160(5) .333(7)
H(523) .838(5) .090(4) .411(6)
H(531) .749(5) .020(5) .182(7)
H(551) .601(6) -.082(5) .058(7)
H(552) .608(5) -.038(5) -.051(7)
H(553) .528(5) -.052(5) .024(7)
H(561) .776(6) .322(5) .471(7)
H(562) .833(6) .291(5) .393(7)
H(563) .875(5) .388(5) .447(6)
H(571) .672(5) .336(5) .348(7)
H(572) .734(6) .426(5) .317(7)
H(573) .697(6) .343(5) .221(8)
H(581) .818(6) .410(5) .244(7)
H(582) .921(6) .423(5) .259(7)
H(591) .892(5) .3301(5) .157(7)
H(592) .883(6) .397(5) .090(7)
H(601) .717(6) .208(5) -.103(7)
H(602) .720(6) .258(5) .020(7)
H(603) .798(6) .302(5) -.055(7)
H(611) .851(4) .178(4) .029(6)
H(612) .926(3) .275(3) .055(4)
H(613) .874(5) .234(5) .155(8)
H(72) .056(4) .236(3) .903(5)
H(73) .048(3) .095(3) .861(4)
H(74) .026(4) .011(4) .692(6)
H(75) .031(4) .0761(3) .526(5)
H(76) .040(3) .224(2) .555(3)
H(78) -.115(3) .216(3) .661(4)
H(79) -.2321(4) .240(3) .648(5)
H(80) -.215(3) .356(2) .757(3)
H(81) -.107(4) .462(4) .816(5)
H(82) .035(5) .451(5) .837(7)
H(84) .018(4) .386(4) .583(6)
H(85) .086(4) .454(3) .409(5)
H(86) .196(4) .462(3) .375(5)
H(87) .306(6) .414(5) .481(7)
H(88) .226(3) .350(2) .655(4)
H(90) .270(3) .475(3) .795(4)
H(91) .328(5) .543(4) .964(6)
H(92) .286(4) .512(3) 1.149(5)
H(93) .155(3) .414(2) 1.135(4)
H(94) .061(4) .339(4) .973(5)