#------------------------------------------------------------------------------
#$Date: 2008-11-20 19:58:43 +0000 (Thu, 20 Nov 2008) $
#$Revision: 481 $
#$URL: svn://www.crystallography.net/cod/cif/2/2010239.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_2010239
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1994
_journal_volume 50
_journal_page_first  2015
_journal_page_last  2017
loop_
_publ_author_name
  'In, Y.'
  'Doi, M.'
  'Inoue, M.'
  'Ishida, T.'
_chemical_formula_moiety  'C36 H52 N8 O6 S2,C2 H5 O H,H2 O'
_chemical_formula_sum  'C38 H60 N8 O8 S2'
_chemical_formula_weight  821.073
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'C 2'
_symmetry_space_group_name_Hall  'C 2y'
_cell_length_a  14.360(2)
_cell_length_b  13.369(2)
_cell_length_c  12.905(2)
_cell_angle_alpha  90.
_cell_angle_beta  99.950(10)
_cell_angle_gamma  90.
_cell_volume  2440.2(5)
_cell_formula_units_Z  2
_cell_measurement_temperature  293
_exptl_crystal_density_diffrn  1.117
_exptl_crystal_density_meas  1.115
_refine_ls_R_factor_obs  0.055
_refine_ls_wR_factor_obs  0.080
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
  N(1a) .6867(3) .0556 .0524(4) .077(2) 1.0
  C(1) .7384(5) .0255(6) .1416(5) .084(3) 1.0
  O(1) .8051(5) -.0337(6) .1467(5) .114(4) 1.0
  C(2) .7134(5) .0698(6) .2402(5) .083(3) 1.0
  N(2) .6491(4) .1485(5) .2346(4) .079(3) 1.0
  C(3) .7490(7) .0367(9) .3393(6) .113(5) 1.0
  S(3) .7047(2) .1049(4) .42740(10)
  .126(2) 1.0
  C(4) .6396(5) .1760(7) .3271(5) .083(3) 1.0
  C(5) .5756(5) .2612(7) .3478(4) .087(3) 1.0
  C(6) .6202(6) .3621(7) .3296(6) .102(5) 1.0
  C(7) .7197(6) .3690(10)
  .3979(8) .122(6) 1.0
  C(8) .5550(10)
  .4466(8) .3490(10)
  .138(8) 1.0
  N(2a) .4859(4) .2465(6) .2753(4) .084(3) 1.0
  C(9) .4010(5) .2513(7) .3067(5) .091(4) 1.0
  O(9) .3909(4) .2745(8) .3937(3) .130(4) 1.0
  C(10) .3164(5) .2357(6) .2212(4) .082(3) 1.0
  N(10) .3383(4) .1817(5) .1292(4) .078(3) 1.0
  C(11) .2377(5) .1745(7) .2603(5) .093(4) 1.0
  O(11) .2344(3) .0852(5) .1933(3) .087(2) 1.0
  C(12) .1443(8) .2230(10)
  .2410(10)
  .143(8) 1.0
  C(13) .2910(4) .1023(6) .1238(4) .069(3) 1.0
  C(14) .2937(6) .0188(6) .0455(6) .093(4) 0.0455
  C(15) .3621(7) -.0667(8) .0830(7) .114(6) 0.0455
  C(16) .3160(10)
  -.1380(10)
  .147(2) .180(10)
  0.0455
  C(17) .364(2) -.2310(10)
  .153(4) .31(3) 0.0455
  C(18) .4430(10)
  -.0345(9) .1340(10)
  .150(10)
  0.0455
  O(1)W .5000 .1868(7) .0000 .109(5) 1.0
  O(1)Et .4520(10)
  .3830(10)
  .051(2) .170(10)
  0.5
  C(1)Et .5000 .553(4) .0000 .29(4) 1.0
  C(2)Et .5000 .446(2) .0000 .51(7) 1.0
  H(1a) .646(5) .104(6) .047(6) .07(2) .
  H(3) .795(5) -.019(6) .358(6) .08(2) .
  H(5) .564(5) .254(6) .415(6) .09(2) .
  H(6) .629(5) .359(6) .250(7) .08(2) .
  H(7)a .721(5) .326(6) .469(7) .10(2) .
  H(7)b .735(5) .447(6) .418(6) .11(2) .
  H(7)c .772(5) .341(6) .371(6) .09(2) .
  H(8)a .477(5) .419(6) .326(6) .12(2) .
  H(8)b .567(5) .513(6) .310(6) .11(2) .
  H(8)c .563(5) .463(6) .426(6) .11(2) .
  H(2a) .481(5) .234(6) .209(7) .11(2) .
  H(10) .285(5) .301(6) .199(6) .10(2) .
  H(11) .258(5) .155(6) .339(7) .06(2) .
  H(12)a .155(5) .300(7) .249(6) .09(2) .
  H(12)b .113(5) .197(6) .295(6) .12(2) .
  H(12)c .115(5) .195(6) .164(6) .11(2) .
  H(14) .774(5) -.012(6) -.030(6) .06(2) .
  H(15) .622(5) -.113(6) -.017(6) .11(2) .
  H(16)a .750(5) -.170(6) -.102(7) .11(2) .
  H(16)b .661(5) -.109(6) -.225(7) .13(2) .
  H(17)a .601(5) -.246(6) -.102(6) .10(2) .
  H(17)b .672(5) -.304(6) -.172(6) .12(2) .
  H(17)c .580(5) -.231(6) -.221(6) .10(2) .
  H(18)a .538(5) .026(6) -.108(6) .13(2) .
  H(18)b .508(5) -.099(6) -.124(6) .12(2) .
  H(18)c .561(5) -.029(6) -.217(7) .06(2) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
  N(1a) C(1) 1.320(8) no
  N(1a) C(14) 1.428(8) no
  C(1) O(1) 1.240(10)
  no
  C(1) C(2) 1.500(10)
  no
  C(2) N(2) 1.394(9) no
  C(2) C(3) 1.370(10)
  no
  N(2) C(4) 1.279(9) no
  C(3) S(3) 1.670(10)
  no
  S(3) C(4) 1.742(8) no
  C(4) C(5) 1.520(10)
  no
  C(5) C(6) 1.530(10)
  no
  C(5) N(2a) 1.469(9) no
  C(6) C(7) 1.550(10)
  no
  C(6) C(8) 1.52(2) no
  N(2a) C(9) 1.350(10)
  no
  C(9) O(9) 1.200(10)
  no
  C(9) C(10) 1.510(10)
  no
  C(10) N(10) 1.470(9) no
  C(10) C(11) 1.550(10)
  no
  N(10) C(13) 1.255(8) no
  C(11) O(11) 1.470(9) no
  C(11) C(12) 1.48(2) no
  O(11) C(13) 1.330(8) no
  C(14) C(15) 1.530(10)
  no
  C(15) C(16) 1.48(2) no
  C(15) C(18) 1.31(2) no
  C(16) C(17) 1.42(3) no
  O(1)Et C(2)Et 1.33(2) no
  C(1)Et C(2)Et 1.43(2) no
  N(1a) H(1a) 0.87(7) no
  C(3) H(3) 1.00(8) no
  C(5) H(5) 0.92(8) no
  C(6) H(6) 1.06(8) no
  C(7) H(7)a 1.08(8) no
  C(7) H(7)b 1.08(8) no
  C(7) H(7)c 0.95(8) no
  C(8) H(8)a 1.17(8) no
  C(8) H(8)b 1.04(8) no
  C(8) H(8)c 1.01(8) no
  N(2a) H(2a) 0.86(8) no
  C(10) H(10) 1.00(8) no
  C(11) H(11) 1.04(8) no
  C(12) H(12)a 1.04(8) no
  C(12) H(12)b 0.95(8) no
  C(12) H(12)c 1.08(8) no
  C(14) H(14) 1.04(8) no
  C(15) H(15) 1.11(8) no
  C(16) H(16)a 1.11(8) no
  C(16) H(16)b 1.08(8) no
  C(17) H(17)a 0.91(8) no
  C(17) H(17)b 1.15(8) no
  C(17) H(17)c 1.08(8) no
  C(18) H(18)a 0.93(8) no
  C(18) H(18)b 1.13(8) no
  C(18) H(18)c 1.08(8) no