#------------------------------------------------------------------------------
#$Date: 2008-11-20 21:58:43 +0200 (Thu, 20 Nov 2008) $
#$Revision: 481 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2001652.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_2001652
_journal_name_full 'Acta Crystallographica Section C'
_journal_year 1993
_journal_volume 49
_journal_page_first 1227
_journal_page_last 1230
_publ_section_title
; ?
;
loop_
_publ_author_name
'Iwasaki, H.'
'Sugawara, Y.'
'Adachi, T.'
'Morimoto, S.'
'Watanabe, Y.'
_chemical_formula_moiety 'C38 H69 N O13,C H4 O'
_chemical_formula_sum 'C39 H73 N O14'
_chemical_formula_weight 780.01
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P 21 21 21'
_symmetry_space_group_name_Hall 'P 2ac 2ab'
_cell_length_a 19.979(2)
_cell_length_b 24.115(3)
_cell_length_c 8.9980(14)
_cell_angle_alpha  90
_cell_angle_beta  90
_cell_angle_gamma  90
_cell_volume 4335.0(10)
_cell_formula_units_Z 4
_cell_measurement_reflns_used 24
_cell_measurement_theta_min 15.2
_cell_measurement_theta_max 17.3
_cell_measurement_temperature 296
_exptl_crystal_description 'Rod'
_exptl_crystal_colour 'Colourless'
_exptl_crystal_size_max 0.65
_exptl_crystal_size_mid 0.5
_exptl_crystal_size_min 0.5
_exptl_crystal_size_rad ?
_exptl_crystal_density_diffrn 1.195
_exptl_crystal_density_meas 1.189
_exptl_crystal_density_method
;flotation in carbon tetrachloride/n-hexane
;
_exptl_absorpt_coefficient_mu 0.084
_exptl_absorpt_correction_type 'none'
_exptl_absorpt_correction_T_min ?
_exptl_absorpt_correction_T_max ?
_diffrn_radiation_type 'MoK\a'
_diffrn_radiation_wavelength 0.71073
_diffrn_measurement_device 'Rigaku AFC-4'
_diffrn_measurement_method '\w'
_diffrn_reflns_number 5577
_diffrn_reflns_av_R_equivalents 0
_diffrn_reflns_theta_max 27.5
_diffrn_reflns_limit_h_min 0
_diffrn_reflns_limit_h_max 25
_diffrn_reflns_limit_k_min 0
_diffrn_reflns_limit_k_max 31
_diffrn_reflns_limit_l_min 0
_diffrn_reflns_limit_l_max 11
_diffrn_standards_number 3
_diffrn_standards_interval_count 100
_diffrn_standards_interval_time ?
_diffrn_standards_decay_% <1
_reflns_number_total 5577
_reflns_number_observed 4006
_reflns_observed_criterion >3\s(F~o~)
_refine_ls_structure_factor_coef F
_refine_ls_R_factor_obs 0.045
_refine_ls_wR_factor_obs 0.053
_refine_ls_goodness_of_fit_obs 0.7823
_refine_ls_number_reflns 4006
_refine_ls_number_parameters 780
_refine_ls_hydrogen_treatment 'refall'
_refine_ls_weighting_scheme
; w = 0.5 for |F~o~| < 7.0; 1.0 for 7.0 <= |F~o~| < 25.0; (25.0/|F~o~|)^2^
  for 25.0 <= |F~o~|
;
_refine_ls_shift/esd_max 0.35
_refine_diff_density_max 0.21
_refine_diff_density_min -0.27
_refine_ls_extinction_method ?
_refine_ls_extinction_coef ?
_atom_type_scat_source 'IntTabIV Tables 2.2A and 2.2C'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C(1) .0301(2) .23810(10)
   .4330(4)
C(2) .0062(2) .29730(10)
   .4602(4)
C(3) .0107(2) .33130(10)
   .3132(3)
C(4) .0799(2) .36060(10)
   .3040(4)
C(5) .1002(2) .37530(10)
   .1428(4)
C(6) .1362(2) .32700(10)
   .0553(4)
C(7) .2081(2) .31970(10)
   .1119(5)
C(8) .2512(2) .2761(2) .0304(5)
C(9) .2319(2) .21690(10)
   .0700(4)
C(10) .2446(2) .19700(10)
.2282(4)
C(11) .1772(2) .18270(10)
.2998(4)
C(12) .1786(2) .16970(10)
.4677(4)
C(13) .1061(2) .16760(10)
.5250(4)
C(14) .0966(2) .14500(10)
.6809(4)
C(15) .0231(3) .1399(2) .7206(5)
C(16) -.0650(2) .2933(2) .5218(6)
C(17) .0790(2) .41200(10)
.4041(4)
C(18) .1348(2) .3405(2) -.1099(4)
C(19) .3259(2) .2863(2) .0644(8)
C(20) .2946(2) .1483(2) .2211(5)
C(21) .2203(2) .21110(10)
.5550(4)
C(22) .0508(3) .2565(2) -.0039(6)
O(1) .00540(10)
  .20720(10)
   .3440(3)
O(3) -.04110(10)
   .37220(10)
.3088(3)
O(5) .14860(10)
  .41970(10)
   .1427(3)
O(6) .10320(10)
  .27510(10)
   .0903(3)
O(9) .2099(2) .18560(10)
   -.0226(3)
O(11) .14590(10)
   .13670(10)
.2292(3)
O(12) .20880(10)
   .11660(10)
.4939(3)
O(13) .08000(10)
   .22470(10)
.5250(3)
C(1') .1279(2) .47140(10)
.0931(4)
C(2') .1802(2) .51420(10)
.1396(4)
C(3') .1594(2) .57050(10)
.0765(4)
C(4') .1534(2) .56620(10)
-.0907(4)
C(5') .1037(2) .52130(10)
-.1305(4)
C(6') .0991(2) .5111(2) -.2967(4)
C(7') .1705(2) .66830(10)
.1310(6)
C(8') .2680(2) .6162(2) .0640(5)
N(3') .2026(2) .61420(10)
.1368(3)
O(2') .1848(2) .51600(10)
.2958(3)
O(5') .12360(10)
   .46950(10)
-.0639(3)
C(1") -.0941(2) .36270(10)
 .2072(4)
C(2") -.1570(2) .39180(10)
 .2600(4)
C(3") -.1549(2) .45530(10)
 .2442(4)
C(4") -.1317(2) .46910(10)
 .0875(4)
C(5") -.0687(2) .43770(10)
 .0414(4)
C(6") -.0528(2) .4452(2) -.1219(5)
C(7") -.2236(2) .4806(2) .2762(6)
C(8") -.1105(3) .4728(2) .4917(5)
O(3") -.10430(10)
.48010(10)
 .3360(3)
O(4") -.11970(10)
.52740(10)
 .0700(3)
O(5") -.07650(10)
.37850(10)
 .0619(3)
C(23)(SOL) -.0151(3) .0798(2) .1337(6)
O(23)(SOL) .0040(2) .08480(10)
 .2814(4)
H(2) .039(2) .3150(10)
 .539(4)
H(3) .0040(10)
 .3050(10)
 .232(3)
H(4) .1130(10)
 .3350(10)
 .344(3)
H(5) .0620(10)
 .3860(10)
 .082(3)
H(7A) .212(2) .3110(10)
  .230(4)
H(7B) .229(2) .3550(10)
  .110(3)
H(8) .240(2) .280(2) -.073(4)
H(10) .2610(10)
  .2290(10)
  .284(3)
H(11) .1500(10)
  .2120(10)
  .288(3)
H(13) .0800(10)
  .1460(10)
  .456(3)
H(14A) .116(2) .1070(10)
   .681(4)
H(14B) .116(2) .170(2) .752(4)
H(15A) -.002(2) .123(2) .642(4)
H(15B) .005(2) .176(2) .756(6)
H(15C) .015(2) .123(2) .806(4)
H(16A) -.068(2) .265(2) .597(5)
H(16B) -.095(2) .278(2) .441(4)
H(16C) -.085(2) .328(2) .555(4)
H(17A) .070(2) .4030(10)
   .503(4)
H(17B) .122(2) .4330(10)
   .408(4)
H(17C) .043(2) .439(2) .367(5)
H(18A) .149(2) .310(2) -.161(4)
H(18B) .091(2) .3510(10)
   -.134(4)
H(18C) .158(2) .375(2) -.132(5)
H(19A) .335(2) .318(2) .017(5)
H(19B) .352(2) .254(2) .010(5)
H(19C) .338(2) .284(2) .185(5)
H(20A) .273(2) .1170(10)
   .161(4)
H(20B) .304(2) .1390(10)
   .316(4)
H(20C) .339(2) .163(2) .191(5)
H(21A) .219(2) .2040(10)
   .661(4)
H(21B) .209(2) .249(2) .534(4)
H(21C) .267(2) .2070(10)
   .524(4)
H(22A) .031(2) .224(2) .055(5)
H(22B) .063(2) .249(2) -.098(5)
H(22C) .014(2) .286(2) -.009(6)
H(O11) .157(2) .140(2) .136(4)
H(O12) .181(2) .0940(10)
   .461(4)
H(1') .0830(10)
  .4820(10)
  .135(3)
H(2') .229(2) .500(2) .096(5)
H(3') .1160(10)
  .5780(10)
  .115(3)
H(4'A) .140(2) .6010(10)
   -.138(4)
H(4'B) .201(2) .5600(10)
   -.139(4)
H(5') .0560(10)
  .5310(10)
  -.094(3)
H(6'A) .143(2) .498(2) -.343(5)
H(6'B) .067(2) .483(2) -.314(4)
H(6'C) .080(2) .547(2) -.347(4)
H(7'A) .129(2) .6670(10)
   .175(4)
H(7'B) .198(2) .7000(10)
   .179(4)
H(7'C) .165(2) .681(2) .014(5)
H(8'A) .298(2) .6420(10)
   .116(4)
H(8'B) .290(2) .581(2) .072(4)
H(8'C) .263(2) .627(2) -.045(4)
H(O2') .198(2) .548(2) .322(5)
H(1") -.103(2) .3210(10)
   .197(4)
H(2") -.197(2) .3780(10)
   .200(4)
H(2"B) -.169(2) .3840(10)
.365(4)
H(4") -.1690(10)
   .4600(10)
   .014(3)
H(5") -.0300(10)
   .4500(10)
   .100(4)
H(6"A) -.048(2) .4820(10)
-.137(4)
H(6"B) -.085(2) .428(2) -.178(5)
H(6"C) -.016(2) .421(2) -.153(5)
H(7"A) -.253(2) .467(2) .200(5)
H(7"B) -.238(2) .470(2) .393(4)
H(7"C) -.221(2) .519(2) .280(5)
H(8"A) -.063(2) .489(2) .535(6)
H((8"B) -.119(2) .437(2) .515(6)
H(8"C) -.139(2) .498(2) .547(6)
H(O4") -.090(2) .534(2) .143(5)
H(23A) -.043(2) .1250(10)
.108(4)
H(23B) .016(2) .088(2) .069(5)
H(23C) -.056(3) .043(2) .116(7)
H(O23) .008(3) .127(2) .304(6)