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)