#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006110.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_2006110
_journal_name_full  'Acta Crystallographica'
_journal_year  1997
_journal_volume  C53
_journal_page_first  610
_journal_page_last  612
_publ_section_title
;
Structural Studies of Mitomycins. IX. Structure of
6-Demethyl-6-(phenylthiomethyl)mitomycin C
;
loop_
_publ_author_name
 'Sugaya, Nobutaka'
 'Fujii, Isao'
 'Hirayama, Noriaki'
 'Arai, Hitoshi'
 'Kasai, Masaji'
_chemical_formula_sum  'C21 H22 N4 O5 S1'
_chemical_formula_weight  442.5
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P 21 21 21'
loop_
_symmetry_equiv_pos_as_xyz
 '   +x,   +y,   +z'
 '1/2-x,   -y,1/2+z'
 '1/2+x,1/2-y,   -z'
 '   -x,1/2+y,1/2-z'
_cell_length_a  14.4649(9)
_cell_length_b  18.015(2)
_cell_length_c  8.0881(8)
_cell_angle_alpha  90
_cell_angle_beta  90
_cell_angle_gamma  90
_cell_volume  2107.6(3)
_cell_formula_units_Z  4
_cell_measurement_temperature  20.0
_exptl_crystal_density_diffrn  1.394
_diffrn_ambient_temperature  293
_refine_ls_R_factor_obs   .052
_refine_ls_wR_factor_obs   .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_thermal_displace_type
_atom_site_occupancy
 S6a  .10701(7)  .76328(8)  .10280(10)
  .0876(3) Uij 1.0
 O5  .19460(10)
   .5958(2)  .2149(4)  .0819(8) Uij 1.0
 O8  .5000(2)  .75810(10)
 .2992(4)  .0746(8) Uij 1.0
 O9a  .5176(2)  .4808(2)  .0447(4)  .0910(9) Uij 1.0
 O10  .65750(10)
 .54810(10)
  .3316(3)  .0582(6) Uij 1.0
 O10a  .6948(2)  .56510(10)
   .5982(3)  .0644(6) Uij 1.0
 N1a  .4148(3)  .4832(2)  .4530(4)  .0900(10)
  Uij 1.0
 N4  .3756(2)  .5317(2)  .1565(4)  .0544(7) Uij 1.0
 N7  .3408(2)  .8252(2)  .3260(5)  .0771(10) Uij 1.0
 N10  .7768(2)  .4881(2)  .4316(4)  .0778(10) Uij 1.0
 C1  .4769(3)  .4605(2)  .3199(5)  .0710(10)
 Uij 1.0
 C2  .3816(3)  .4297(2)  .3311(7)  .0930(10)
 Uij 1.0
 C3  .3207(2)  .4654(2)  .2053(6)  .0770(10)
 Uij 1.0
 C4a  .3578(2)  .6027(2)  .2026(4)  .0493(7) Uij 1.0
 C5  .2631(2)  .6350(2)  .2277(4)  .0581(8) Uij 1.0
 C6  .2575(2)  .7116(2)  .2717(4)  .0599(9) Uij 1.0
 C6a  .1632(2)  .7424(2)  .3009(5)  .0720(10)
  Uij 1.0
 C7  .3359(2)  .7532(2)  .2892(4)  .0583(8) Uij 1.0
 C8a  .4353(2)  .6430(2)  .2278(4)  .0496(7) Uij 1.0
 C8  .4322(2)  .7194(2)  .2704(5)  .0568(8) Uij 1.0
 C9a  .4763(2)  .5166(2)  .1820(4)  .0469(7) Uij 1.0
 C9b1  .4940(5)  .4900(6)  -.1068(8)  .115(3) Uij  .7
 C9b2  .4750(10)
 .4329(9)  -.063(2)  .113(4) Uij  .3
 C9  .5192(2)  .5941(2)  .2108(4)  .0471(7) Uij 1.0
 C10a  .7097(2)  .5358(2)  .4634(4)  .0496(7) Uij 1.0
 C10  .5804(2)  .5985(2)  .3599(5)  .0614(8) Uij 1.0
 C11  -.0116(2)  .7649(2)  .1651(5)  .0690(10) Uij 1.0
 C12  -.0456(3)  .8229(3)  .2546(7)  .103(2) Uij 1.0
 C13  -.1377(4)  .8234(4)  .3030(7)  .124(2) Uij 1.0
 C14  -.1975(3)  .7699(4)  .2531(7)  .116(2) Uij 1.0
 C15  -.1670(4)  .7150(4)  .1634(9)  .122(2) Uij 1.0
 C16  -.0707(3)  .7101(3)  .1181(7)  .0930(10)
   Uij 1.0
 H1  .4259  .4670  .5638  .1054 Uij 1.0
 H2  .2862  .8532  .3430  .0928 Uij 1.0
 H3  .3998  .8484  .3408  .1054 Uij 1.0
 H4  .8181  .4739  .5165  .0970 Uij 1.0
 H5  .7833  .4684  .3232  .0970 Uij 1.0
 H6  -.0062  .8630  .2860  .1238 Uij 1.0
 H7  -.1584  .8626  .3744  .1470 Uij 1.0
 H8  -.2082  .6778  .1307  .1453 Uij 1.0
 H9  -.0484  .6684  .0562  .1470 Uij 1.0
 H10  -.2598  .7744  .2822  .1105 Uij 1.0
 H11  .1675  .7864  .3638  .0850 Uij 1.0
 H12  .1271  .7067  .3585  .0850 Uij 1.0
 H13  .5474  .5837  .4553  .0743 Uij 1.0
 H14  .6031  .6475  .3735  .1105 Uij 1.0
 H15  .2629  .4798  .2538  .0935 Uij 1.0
 H16  .3093  .4335  .1149  .1105 Uij 1.0
 H17  .5289  .4305  .3415  .0849 Uij 1.0
 H18  .3729  .3796  .3604  .0850 Uij 1.0
 H19  .5531  .6089  .1150  .1105 Uij 1.0
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
 S6a  .0581(4)  .1332(8)  .0716(5)  .0385(5)  -.0014(4)  .0114(6)
 O5  .0350(10)
  .099(2)  .112(2)  -.0010(10)
   -.0010(10)
 -.025(2)
 O8  .0510(10)
  .0590(10)
  .114(2)  -.0080(10)
   .0030(10)
   -.007(2)
 O9a  .0490(10)
   .146(2)  .079(2)  .012(2)  .0000(10)
   -.055(2)
 O10  .0410(9)  .0760(10)
 .0570(10)
 .0188(10)  -.0142(10)  -.0150(10)
 O10a  .0660(10)
 .0660(10)
 .0610(10)
 .0080(10)
 -.0170(10)
  -.0090(10)
 N1a  .114(3)  .095(2)  .062(2)  -.006(2)  .019(2)  .017(2)
 N4  .0330(10)
  .0570(10)
  .073(2)  -.0010(10)
   -.0020(10)
 -.0050(10)
 N7  .068(2)  .061(2)  .102(2)  .0170(10)
  .007(2)  -.002(2)
 N10  .063(2)  .099(2)  .072(2)  .037(2)  -.020(2)  -.017(2)
 C1  .079(2)  .052(2)  .082(2)  .012(2)  -.001(2)  .007(2)
 C2  .108(3)  .053(2)  .117(3)  -.009(2)  .044(3)  .008(2)
 C3  .056(2)  .066(2)  .109(3)  -.012(2)  .018(2)  -.005(2)
 C4a  .0330(10)
   .061(2)  .054(2)  .0050(10)
   -.0010(10)
 -.0010(10)
 C5  .0330(10)
  .078(2)  .063(2)  .0040(10)
  -.0080(10)
   -.004(2)
 C6  .0430(10)
  .074(2)  .063(2)  .0200(10)
  -.0080(10)
   -.002(2)
 C6a  .048(2)  .095(2)  .074(2)  .030(2)  -.009(2)  -.008(2)
 C7  .052(2)  .058(2)  .065(2)  .0160(10)
  .0020(10)
  .001(2)
 C8a  .0330(10)
   .0560(10)
   .060(2)  .0050(10)
   -.0050(10)
 .0030(10)
 C8  .0480(10)
  .053(2)  .069(2)  .0080(10)
  -.001(2)  .006(2)
 C9a  .0340(10)
   .056(2)  .0500(10)
   .0070(10)
   .0020(10)
   -.0040(10)
 C9b1  .065(3)  .226(10)  .055(3)  .003(5)  -.009(3)  -.032(7)
 C9b2  .067(7)  .104(7)  .170(10)
   -.029(7)  .024(8)  -.102(8)
 C9  .0320(10)
  .0530(10)
  .056(2)  .0060(10)
  -.0010(10)
   -.0010(10)
 C10a  .0390(10)
 .055(2)  .0550(10)
 .0030(10)
 -.0130(10)
  -.0050(10)
 C10  .0430(10)
   .072(2)  .070(2)  .0190(10)
   -.0160(10)
 -.019(2)
 C11  .057(2)  .091(2)  .059(2)  .032(2)  -.012(2)  -.005(2)
 C12  .076(2)  .124(4)  .110(3)  .044(2)  -.019(3)  -.043(3)
 C13  .105(3)  .177(5)  .091(3)  .083(3)  .007(3)  -.023(4)
 C14  .070(3)  .177(6)  .101(3)  .039(3)  .005(3)  .008(4)
 C15  .087(3)  .133(5)  .144(5)  -.006(3)  -.027(4)  .022(4)
 C16  .083(3)  .100(3)  .096(3)  .019(2)  .003(3)  -.012(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
 S6a C6a . . 1.836(4) yes
 S6a C11 . . 1.788(4) yes
 O5 C5 . . 1.221(4) yes
 O8 C8 . . 1.226(4) yes
 O9a C9a . . 1.416(4) yes
 O9a C9b1 . . 1.283(7) no
 O9a C9b2 . . 1.370(10)
 no
 O10 C10a . . 1.325(4) no
 O10 C10 . . 1.457(4) no
 O10a C10a . . 1.230(4) no
 N1a C1 . . 1.461(5) yes
 N1a C2 . . 1.461(6) yes
 N4 C3 . . 1.487(5) yes
 N4 C4a . . 1.357(4) yes
 N4 C9a . . 1.497(3) yes
 N7 C7 . . 1.333(5) yes
 N10 C10a . . 1.322(4) no
 C1 C2 . . 1.489(6) yes
 C1 C9a . . 1.505(5) yes
 C2 C3 . . 1.491(7) yes
 C4a C5 . . 1.502(4) yes
 C4a C8a . . 1.350(4) yes
 C5 C6 . . 1.428(5) yes
 C6 C6a . . 1.491(4) yes
 C6 C7 . . 1.366(5) yes
 C7 C8 . . 1.529(4) yes
 C8a C8 . . 1.419(5) yes
 C8a C9 . . 1.506(4) yes
 C9a C9 . . 1.545(4) yes
 C9 C10 . . 1.498(4) yes
 C11 C12 . . 1.363(6) no
 C11 C16 . . 1.360(7) no
 C12 C13 . . 1.389(7) no
 C13 C14 . . 1.356(9) no
 C14 C15 . . 1.304(9) no
 C15 C16 . . 1.444(7) no