#------------------------------------------------------------------------------
#$Date: 2012-02-28 12:14:52 +0000 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/09/1100924.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_1100924
_chemical_formula_sum            'C13 H16 N4 O3 S'
_chemical_formula_weight         308.36
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2y1'
loop_
_symmetry_equiv_pos_as_xyz
'x,y,z'
'-x,y+1/2,-z'
_cell_length_a                   7.214(1)
_cell_length_b                   10.513(1)
_cell_length_c                   19.459(2)
_cell_angle_alpha                90.
_cell_angle_beta                 90.81(1)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_volume                     1475.7(5)
_diffrn_radiation_type           'MoK\a'
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.224
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.388
_cell_measurement_reflns_used    25
_cell_measurement_theta_min      11.5
_cell_measurement_theta_max      17.6
_cell_measurement_temperature    293
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_T_max  0.93
_diffrn_reflns_number            5706
_reflns_number_total             5168
_reflns_number_observed          4021
_reflns_observed_criterion       F>3.0\s(F)
_diffrn_reflns_av_R_equivalents  'XX'
_diffrn_reflns_theta_max         62.5
_diffrn_standards_number         4
_diffrn_standards_interval_time  ?
_diffrn_standards_interval_count 100
_diffrn_standards_decay_%        5
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       30
_refine_ls_hydrogen_treatment    'refxyz'
_refine_ls_structure_factor_coef F
_refine_ls_R_factor_obs          0.0615
_refine_ls_wR_factor_obs         0.0675
_refine_ls_goodness_of_fit_obs   1.232
_refine_ls_shift/esd_max         0.11
_refine_ls_extinction_method     'none'
_refine_ls_extinction_coef       ?
_refine_ls_number_parameters     1078
_refine_ls_number_reflns         4021
_refine_ls_weighting_scheme
; w = 1.0/[\s(F~o~)^2^ - 0.09527F~o~ + 0.00606F~o~^2^]
;
_refine_diff_density_min         -0.05
_refine_diff_density_max         0.21
_atom_type_scat_source           'IntTabIV'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_B_iso_or_equiv
C1A .9428(3) .2564(8) .3598(2) 3.5(2)
C2A .9883(3) .0971(8) .4011(2) 3.1(2)
C3A .9693(3) -.0007(9) .4393(2) 4.1(2)
C4A .8930(3) .002(1) .4538(2) 4.1(2)
O5A .8397(2) .1181(6) .4155(1) 4.3(2)
N6A .8368(2) .0175(7) .3656(1) 3.5(2)
C7A .7570(3) -.0460(9) .3458(2) 4.4(3)
C8A .7562(3) -.182(1) .2968(2) 4.4(3)
C9A .8012(2) -.0687(8) .2650(2) 3.4(2)
C10A .8027(3) -.1090(9) .2115(2) 3.7(2)
C11A .7659(3) -.2632(9) .1738(2) 3.8(2)
C12A .7761(4) -.267(1) .1262(3) 6.3(3)
C13A .8293(3) -.105(1) .1121(2) 6.1(3)
C14A .8658(3) .046(1) .1482(2) 5.3(3)
C15A .8518(3) .0404(8) .1991(2) 3.1(2)
N16A .8787(2) .1659(6) .2394(2) 3.0(2)
C17A .8504(2) .0960(8) .2789(2) 3.1(2)
C18A .8645(2) .1903(7) .3354(2) 2.9(2)
C19A .9248(4) .363(1) .2396(2) 4.5(3)
C20A .9440(3) .4801(7) .3855(2) 3.0(2)
O21A .9246(2) .6266(5) .3458(1) 3.6(1)
C1B .0252(2) .2531(7) .6218(2) 2.5(2)
C2B -.0174(3) .4002(9) .5824(2) 4.4(2)
C3B .0028(3) .4930(9) .5417(2) 4.1(2)
C4B .0740(4) .500(1) .5321(2) 5.7(3)
O5B .1298(2) .3813(6) .5682(2) 4.6(2)
N6B .1336(2) .4813(7) .6183(2) 3.3(2)
C7B .2101(3) .533(1) .6401(2) 4.5(3)
C8B .2159(3) .6687(9) .6877(2) 4.2(2)
C9B .1684(3) .5719(9) .7218(2) 3.6(2)
C10B .1670(3) .6110(8) .7734(2) 3.4(2)
C11B .1996(3) .764(1) .8089(3) 5.7(3)
C12B .1847(3) .7440(9) .8605(2) 4.0(2)
C13B .1413(3) .598(1) .8720(2) 4.8(3)
C14B .1058(3) .4443(9) .8366(2) 3.4(2)
C15B .1189(3) .4559(9) .7883(2) 4.0(2)
N16B .0920(2) .3246(7) .7434(1) 3.2(2)
C17B .1236(3) .3991(7) .7019(2) 2.9(2)
C18B .1092(3) .3150(8) .6498(2) 3.2(2)
C19B .0499(3) .1340(8) .7490(2) 3.6(2)
C20B .0230(3) .0320(9) .5974(2) 4.3(3)
O21B .0517(2) -.1269(6) .6395(1) 5.0(2)
C1C .5396(3) .4937(8) .0947(2) 4.1(2)
C2C .6091(3) .3420(9) .1034(2) 4.1(2)
C3C .6475(3) .2500(9) .1425(2) 4.9(3)
C4C .6294(3) .238(1) .1926(2) 4.7(3)
O5C .5605(2) .3619(7) .1982(1) 5.2(2)
N6C .4988(3) .2570(9) .1612(2) 4.8(2)
C7C .4418(3) .213(1) .1893(2) 4.4(3)
C8C .3837(3) .066(1) .1510(2) 4.4(3)
C9C .3688(3) .1793(8) .1010(2) 3.5(2)
C10C .3049(3) .1523(8) .0575(2) 3.3(2)
C11C .2440(3) -.004(1) .0501(2) 4.2(2)
C12C .1940(3) .015(1) .0028(2) 5.3(3)
C13C .1988(3) .164(1) -.0308(2) 5.0(3)
C14C .2574(3) .3101(9) -.0240(2) 3.2(2)
C15C .3088(3) .2993(8) .0214(2) 3.4(2)
N16C .3683(3) .4200(7) .0392(2) 3.9(2)
C17C .4072(3) .3453(9) .0881(2) 3.7(2)
C18C .4777(3) .4294(8) .1235(2) 3.9(2)
C19C .3860(4) .615(1) .0130(2) 5.4(3)
C20C .5699(3) .7214(8) .1131(3) 4.9(3)
O21C .5136(2) .8715(5) .0919(2) 4.5(2)
C1D .4292(2) -.0070(9) .3884(2) 3.2(2)
C2D .3652(3) -.1540(8) .3823(2) 4.6(2)
C3D .3269(3) -.2560(9) .3359(3) 5.2(3)
C4D .3442(4) -.250(1) .2820(3) 5.9(3)
O5D .4061(2) -.1436(6) .2842(1) 5.0(2)
N6D .4658(2) -.2381(6) .3235(2) 3.1(2)
C7D .5237(3) -.318(1) .2955(2) 4.9(3)
C8D .5794(3) -.4400(9) .3310(2) 4.2(2)
C9D .6048(3) -.3323(9) .3834(2) 3.8(2)
C10D .6657(3) -.3745(8) .4234(2) 3.6(2)
C11D .7217(3) -.519(1) .4343(2) 5.2(3)
C12D .7775(4) -.502(1) .4804(3) 6.0(3)
C13D .7762(3) -.328(1) .5200(2) 4.6(3)
C14D .7168(3) -.174(1) .5096(3) 5.8(3)
C15D .6633(3) -.2020(9) .4623(2) 4.0(2)
N16D .5985(2) -.0714(7) .4438(2) 3.4(2)
C17D .5650(3) -.1553(8) .3962(2) 3.1(2)
C18D .4946(3) -.0673(8) .3624(2) 3.0(2)
C19D .5854(3) .1216(8) .4707(2) 4.0(2)
C20D .4006(3) .2140(9) .3728(2) 4.3(2)
O21D .4593(2) .3691(7) .3871(2) 5.5(2)
H1A .970(3) .27(1) .330(2) 3(1)
H2A 1.039(3) .070(9) .398(2) 4.(1)
H3A 1.010(3) -.091(9) .464(2) 3.(1)
H4A .872(3) -.16(1) .454(2) 4.(1)
H5A .897(3) .06(1) .489(2) 3.(1)
H6A .741(3) -.13(1) .373(2) 4.(1)
H7A .722(3) .089(9) .333(2) 3.(1)
H8A .776(3) -.33(1) .310(2) 4.(1)
H9A .704(3) -.200(9) .277(2) 3.(1)
H10A .728(3) -.360(9) .188(2) 4.(1)
H11A .751(3) -.399(9) .100(2) 4.(1)
H12A .838(3) -.100(9) .069(2) 3.(1)
H13A .902(3) .159(9) .137(2) 3.(1)
H14A .975(3) .310(9) .233(2) 4.(1)
H15A .933(3) .441(9) .275(2) 4.(1)
H16A .899(3) .47(1) .212(2) 4.(1)
H17A .833(3) .330(9) .338(2) 3.(1)
H18A .997(3) .511(9) .408(2) 3.(1)
H19A .878(3) .732(9) .353(2) 4.(1)
H20A .908(3) .47(1) .410(2) 3.(1)
H1B -.002(3) .25(1) .654(2) 3.(1)
H2B -.070(3) .42(1) .584(2) 4.(1)
H3B -.035(3) .60(1) .517(2) 3.(1)
H4B .071(3) .430(9) .496(2) 3.(1)
H5B .093(3) .66(1) .530(2) 4.(1)
H6B .244(3) .390(9) .648(2) 3.(1)
H7B .231(3) .621(9) .611(2) 4.(1)
H8B .267(3) .680(9) .709(2) 3.(1)
H9B .199(3) .82(1) .677(2) 4.(1)
H10B .233(3) .890(9) .797(2) 4.(1)
H11B .213(3) .831(9) .893(2) 3.(1)
H12B .072(3) .330(9) .849(2) 3.(1)
H13B .131(3) .590(9) .912(2) 4.(1)
H14B .074(3) .06(1) .784(2) 3.(1)
H15B .052(3) .02(1) .718(2) 3.(1)
H16B -.002(3) .170(9) .750(2) 4.(1)
H17B .143(3) .180(9) .651(2) 3.(1)
H18B .055(3) .029(9) .570(2) 3.(1)
H19B -.032(3) -.020(9) .578(2) 3.(1)
H20B .010(3) -.23(1) .638(2) 4.(1)
H1C .510(3) .48(1) .054(2) 3.(1)
H2C .630(3) .322(9) .069(2) 4.(1)
H3C .691(3) .179(9) .137(2) 3.(1)
H4C .624(3) .071(9) .203(2) 3.(1)
H5C .677(3) .31(1) .219(2) 3.(1)
H6C .415(3) .350(9) .199(2) 4.(1)
H7C .463(3) .14(1) .224(2) 3.(1)
H8C .411(3) -.100(9) .147(2) 4.(1)
H9C .335(3) .040(9) .164(2) 4.(1)
H10C .239(3) -.119(9) .079(2) 3.(1)
H11C .146(3) -.09(1) -.007(2) 4.(1)
H12C .156(3) .16(1) -.063(2) 4.(1)
H13C .252(3) .430(9) -.051(2) 4.(1)
H14C .401(3) .590(9) -.020(2) 4.(1)
H15C .426(3) .712(9) .039(2) 4.(1)
H16C .335(3) .708(9) .003(2) 4.(1)
H17C .469(3) .58(1) .144(2) 3.(1)
H18C .620(3) .76(1) .100(2) 4.(1)
H19C .583(3) .729(9) .155(2) 3.(1)
H20C .499(3) .982(9) .123(2) 4.(1)
H1D .453(3) -.01(1) .429(2) 3.(1)
H2D .350(3) -.20(1) .417(2) 4.(1)
H3D .279(4) -.330(9) .337(2) 4.(1)
H4D .356(3) -.429(9) .270(2) 4.(1)
H5D .303(3) -.190(9) .254(2) 4.(1)
H6D .493(3) -.400(9) .264(2) 3.(1)
H7D .541(3) -.179(9) .278(2) 3.(1)
H8D .561(3) -.600(9) .336(2) 3.(1)
H9D .631(3) -.450(9) .317(2) 3.(1)
H10D .697(3) -.67(1) .422(2) 4.(1)
H11D .822(3) -.620(9) .485(2) 4.(1)
H12D .818(3) -.31(1) .556(2) 4.(1)
H13D .714(3) -.04(1) .535(2) 3.(1)
H14D .573(3) .070(9) .506(2) 4.(1)
H15D .633(3) .20(1) .481(2) 4.(1)
H16D .540(3) .21(1) .450(2) 4.(1)
H17D .512(3) .079(9) .345(2) 3.(1)
H18D .378(3) .220(9) .331(2) 3.(1)
H19D  .359(3) .260(9) .394(2) 4.(1)
H20D .480(3) .460(9) .419(2) 4.(1)
_cod_database_code 1100924