#------------------------------------------------------------------------------
#$Date: 2011-03-31 12:48:06 +0100 (Thu, 31 Mar 2011) $
#$Revision: 17004 $
#$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
loop_
_publ_author_name
'Sugaya, Nobutaka'
'Fujii, Isao'
'Hirayama, Noriaki'
'Arai, Hitoshi'
'Kasai, Masaji'
_publ_section_title
;
Structural Studies of Mitomycins. IX. Structure of
6-Demethyl-6-(phenylthiomethyl)mitomycin C
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              610
_journal_page_last               612
_journal_volume                  53
_journal_year                    1997
_chemical_formula_sum            'C21 H22 N4 O5 S'
_chemical_formula_weight         442.5
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.4649(9)
_cell_length_b                   18.015(2)
_cell_length_c                   8.0881(8)
_cell_measurement_temperature    20.0
_cell_volume                     2107.6(3)
_diffrn_ambient_temperature      293
_exptl_crystal_density_diffrn    1.394
_refine_ls_R_factor_obs          .052
_refine_ls_wR_factor_obs         .080
_[local]_cod_chemical_formula_sum_orig 'C21 H22 N4 O5 S1'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 51 time.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               2006110
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'
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_
_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) Uani 1.0
O5 .19460(10) .5958(2) .2149(4) .0819(8) Uani 1.0
O8 .5000(2) .75810(10) .2992(4) .0746(8) Uani 1.0
O9a .5176(2) .4808(2) .0447(4) .0910(9) Uani 1.0
O10 .65750(10) .54810(10) .3316(3) .0582(6) Uani 1.0
O10a .6948(2) .56510(10) .5982(3) .0644(6) Uani 1.0
N1a .4148(3) .4832(2) .4530(4) .0900(10) Uani 1.0
N4 .3756(2) .5317(2) .1565(4) .0544(7) Uani 1.0
N7 .3408(2) .8252(2) .3260(5) .0771(10) Uani 1.0
N10 .7768(2) .4881(2) .4316(4) .0778(10) Uani 1.0
C1 .4769(3) .4605(2) .3199(5) .0710(10) Uani 1.0
C2 .3816(3) .4297(2) .3311(7) .0930(10) Uani 1.0
C3 .3207(2) .4654(2) .2053(6) .0770(10) Uani 1.0
C4a .3578(2) .6027(2) .2026(4) .0493(7) Uani 1.0
C5 .2631(2) .6350(2) .2277(4) .0581(8) Uani 1.0
C6 .2575(2) .7116(2) .2717(4) .0599(9) Uani 1.0
C6a .1632(2) .7424(2) .3009(5) .0720(10) Uani 1.0
C7 .3359(2) .7532(2) .2892(4) .0583(8) Uani 1.0
C8a .4353(2) .6430(2) .2278(4) .0496(7) Uani 1.0
C8 .4322(2) .7194(2) .2704(5) .0568(8) Uani 1.0
C9a .4763(2) .5166(2) .1820(4) .0469(7) Uani 1.0
C9b1 .4940(5) .4900(6) -.1068(8) .115(3) Uani .7
C9b2 .4750(10) .4329(9) -.063(2) .113(4) Uani .3
C9 .5192(2) .5941(2) .2108(4) .0471(7) Uani 1.0
C10a .7097(2) .5358(2) .4634(4) .0496(7) Uani 1.0
C10 .5804(2) .5985(2) .3599(5) .0614(8) Uani 1.0
C11 -.0116(2) .7649(2) .1651(5) .0690(10) Uani 1.0
C12 -.0456(3) .8229(3) .2546(7) .103(2) Uani 1.0
C13 -.1377(4) .8234(4) .3030(7) .124(2) Uani 1.0
C14 -.1975(3) .7699(4) .2531(7) .116(2) Uani 1.0
C15 -.1670(4) .7150(4) .1634(9) .122(2) Uani 1.0
C16 -.0707(3) .7101(3) .1181(7) .0930(10) Uani 1.0
H1 .4259 .4670 .5638 .1054 Uani 1.0
H2 .2862 .8532 .3430 .0928 Uani 1.0
H3 .3998 .8484 .3408 .1054 Uani 1.0
H4 .8181 .4739 .5165 .0970 Uani 1.0
H5 .7833 .4684 .3232 .0970 Uani 1.0
H6 -.0062 .8630 .2860 .1238 Uani 1.0
H7 -.1584 .8626 .3744 .1470 Uani 1.0
H8 -.2082 .6778 .1307 .1453 Uani 1.0
H9 -.0484 .6684 .0562 .1470 Uani 1.0
H10 -.2598 .7744 .2822 .1105 Uani 1.0
H11 .1675 .7864 .3638 .0850 Uani 1.0
H12 .1271 .7067 .3585 .0850 Uani 1.0
H13 .5474 .5837 .4553 .0743 Uani 1.0
H14 .6031 .6475 .3735 .1105 Uani 1.0
H15 .2629 .4798 .2538 .0935 Uani 1.0
H16 .3093 .4335 .1149 .1105 Uani 1.0
H17 .5289 .4305 .3415 .0849 Uani 1.0
H18 .3729 .3796 .3604 .0850 Uani 1.0
H19 .5531 .6089 .1150 .1105 Uani 1.0
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