#------------------------------------------------------------------------------
#$Date: 2012-02-24 17:13:23 +0000 (Fri, 24 Feb 2012) $
#$Revision: 34330 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/00/4000068.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_4000068
_journal_name_full               'Chemistry of Materials'
_journal_year                    2001
_chemical_formula_sum            'C26 H32 N6 O6 S2'
_chemical_formula_weight         588.70
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.319(1)
_cell_angle_beta                 97.553(1)
_cell_angle_gamma                118.995(1)
_cell_formula_units_Z            1
_cell_length_a                   7.3080(4)
_cell_length_b                   7.4666(5)
_cell_length_c                   15.0563(9)
_cell_measurement_reflns_used    2827
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_cell_volume                     710.08(7)
_diffrn_ambient_temperature      173(2)
_diffrn_measurement_device       'SMART platform CCD, Bruker (or Siemens)'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_av_sigmaI/netI    0.0671
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4208
_diffrn_reflns_theta_max         25.08
_diffrn_reflns_theta_min         1.37
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    0.239
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.536914
_exptl_absorpt_correction_type   'simulated psi scans (SADABS)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       'hexagonal plate'
_exptl_crystal_F_000             310
_exptl_crystal_size_max          0.9
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.001
_refine_ls_goodness_of_fit_obs   1.043
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     252
_refine_ls_number_reflns         2446
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_restrained_S_obs      1.043
_refine_ls_R_factor_all          0.0842
_refine_ls_R_factor_obs          0.0681
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
'calc w=1/[\s^2^(Fo^2^)+(0.1360P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_wR_factor_all         0.1938
_refine_ls_wR_factor_obs         0.1692
_reflns_number_observed          1859
_reflns_number_total             2447
_reflns_observed_criterion       >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4000068
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
S1 0.0261(5) 0.0311(5) 0.0151(4) 0.0026(3) 0.0021(3) 0.0109(4)
O1 0.0302(12) 0.0286(13) 0.0236(12) 0.0064(10) 0.0046(9) 0.0109(11)
O2 0.0293(12) 0.0387(14) 0.0214(12) 0.0024(10) 0.0028(9) 0.0155(11)
O3 0.0248(12) 0.0334(14) 0.0207(12) 0.0014(9) 0.0016(9) 0.0103(10)
C1 0.027(2) 0.026(2) 0.016(2) 0.0032(12) 0.0001(12) 0.0097(14)
C2 0.045(2) 0.088(3) 0.020(2) 0.001(2) 0.000(2) 0.043(2)
C3 0.047(2) 0.082(3) 0.018(2) -0.002(2) 0.002(2) 0.041(2)
C4 0.027(2) 0.023(2) 0.021(2) 0.0042(13) 0.0027(13) 0.0086(14)
C5 0.033(2) 0.103(4) 0.018(2) 0.006(2) 0.0004(15) 0.036(2)
C6 0.038(2) 0.090(3) 0.020(2) 0.006(2) 0.006(2) 0.036(2)
N1 0.030(2) 0.030(2) 0.038(2) 0.0025(13) 0.0033(12) 0.0112(15)
N2 0.028(2) 0.036(2) 0.029(2) 0.0013(12) 0.0036(12) 0.0122(14)
N3 0.0248(15) 0.038(2) 0.030(2) 0.0068(13) 0.0057(12) 0.0148(14)
C7 0.030(2) 0.034(2) 0.0111(15) -0.0001(13) 0.0004(12) 0.013(2)
C8 0.031(5) 0.037(2) 0.040(3) 0.004(2) 0.009(4) 0.015(3)
C9 0.027(9) 0.035(6) 0.054(8) -0.003(4) 0.008(8) 0.011(8)
C10 0.032(4) 0.030(4) 0.029(4) 0.003(3) 0.008(3) 0.004(3)
C11 0.036(4) 0.029(4) 0.029(4) 0.004(3) 0.008(3) 0.009(3)
C12 0.032(4) 0.026(4) 0.029(4) -0.001(3) 0.004(3) 0.010(3)
C13 0.049(5) 0.059(6) 0.028(4) 0.007(4) 0.005(3) 0.028(5)
C8D 0.031(5) 0.037(2) 0.040(3) 0.004(2) 0.009(4) 0.015(3)
C9D 0.025(8) 0.040(6) 0.036(7) -0.001(4) 0.000(7) 0.011(7)
C10D 0.050(5) 0.046(5) 0.031(5) -0.001(4) 0.007(4) 0.023(4)
C11D 0.038(4) 0.028(4) 0.034(4) 0.004(3) 0.002(3) 0.013(3)
C12D 0.035(4) 0.025(4) 0.036(4) 0.005(3) 0.009(3) 0.015(3)
C13D 0.051(6) 0.064(7) 0.034(5) 0.008(4) 0.008(4) 0.026(5)
loop_
_atom_site_label
_atom_site_type_symbol
_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
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
S1 S 0.34752(12) -0.08203(13) 0.14266(5) 0.0256(3) Uani 1 d . .
O1 O 0.4415(3) 0.1260(3) 0.11307(15) 0.0289(6) Uani 1 d . .
O2 O 0.4477(4) -0.1959(4) 0.11484(14) 0.0305(6) Uani 1 d . .
O3 O 0.1178(3) -0.1933(4) 0.11920(14) 0.0282(6) Uani 1 d . .
C1 C 0.3987(5) -0.0552(5) 0.2617(2) 0.0247(7) Uani 1 d . .
C2 C 0.2584(6) -0.0405(7) 0.3099(2) 0.0471(11) Uani 1 d . .
H2 H 0.1336(6) -0.0453(7) 0.2794(2) 0.083(17) Uiso 1 calc R .
C3 C 0.2995(6) -0.0186(7) 0.4033(2) 0.0454(11) Uani 1 d . .
H3 H 0.2010(6) -0.0094(7) 0.4358(2) 0.070(15) Uiso 1 calc R .
C4 C 0.4802(5) -0.0099(5) 0.4500(2) 0.0253(7) Uani 1 d . .
C5 C 0.6216(6) -0.0171(8) 0.4001(3) 0.0506(12) Uani 1 d . .
H5 H 0.7499(6) -0.0057(8) 0.4303(3) 0.085(17) Uiso 1 calc R .
C6 C 0.5823(6) -0.0406(7) 0.3068(2) 0.0472(11) Uani 1 d . .
H6 H 0.6822(6) -0.0466(7) 0.2742(2) 0.087(17) Uiso 1 calc R .
N1 N 0.7950(4) 0.6486(5) 0.9073(2) 0.0345(7) Uani 1 d . .
H1NA H 0.7240(4) 0.7159(5) 0.9071(2) 0.053(13) Uiso 1 calc R .
H1NB H 0.7286(4) 0.5140(5) 0.9082(2) 0.040(11) Uiso 1 calc R .
N2 N 1.1071(5) 0.6477(5) 0.9065(2) 0.0328(7) Uani 1 d . .
H2NA H 1.2445(5) 0.7140(5) 0.9057(2) 0.018(8) Uiso 1 calc R .
H2NB H 1.0398(5) 0.5131(5) 0.9074(2) 0.044(12) Uiso 1 calc R .
N3 N 1.1006(4) 0.9517(4) 0.9050(2) 0.0310(7) Uani 1 d . .
H3NA H 1.2379(4) 1.0195(4) 0.9042(2) 0.031(10) Uiso 1 calc R .
H3NB H 1.0290(4) 1.0184(4) 0.9049(2) 0.040(11) Uiso 1 calc R .
C7 C 1.0019(5) 0.7499(5) 0.9063(2) 0.0269(8) Uani 1 d . .
C8 C 0.2074(80) 0.4278(86) 0.4997(40) 0.036(2) Uani 0.506(6) d P 1
H8 H 0.2973(80) 0.3983(86) 0.5411(40) 0.040(22) Uiso 0.506(6) calc PR 1
C9 C 0.2161(24) 0.4172(34) 0.4043(15) 0.040(4) Uani 0.506(6) d P 1
H9 H 0.3131(24) 0.3843(34) 0.3823(15) 0.031(23) Uiso 0.506(6) calc PR 1
C10 C 0.0763(11) 0.4570(11) 0.3455(5) 0.035(2) Uani 0.506(6) d P 1
H10 H 0.0809(11) 0.4503(11) 0.2828(5) 0.109(42) Uiso 0.506(6) calc PR 1
C11 C -0.0651(11) 0.5046(11) 0.3739(5) 0.034(2) Uani 0.506(6) d P 1
C12 C -0.0696(11) 0.5195(11) 0.4697(5) 0.031(2) Uani 0.506(6) d P 1
C13 C -0.2139(15) 0.5420(15) 0.3088(5) 0.045(2) Uani 0.506(6) d P 1
H13A H -0.2074(15) 0.6709(15) 0.3279(5) 0.090(82) Uiso 0.506(6) calc PR 1
H13B H -0.3585(15) 0.4284(15) 0.3072(5) 0.192(127) Uiso 0.506(6) calc PR 1
H13C H -0.1735(15) 0.5511(15) 0.2488(5) 0.055(25) Uiso 0.506(6) calc PR 1
C8D C 0.2211(82) 0.4272(88) 0.4969(41) 0.036(2) Uani 0.494(6) d P 2
H8D H 0.1247(82) 0.3982(88) 0.5384(41) 0.027(20) Uiso 0.494(6) calc PR 2
C9D C 0.1471(24) 0.4127(34) 0.4094(15) 0.036(4) Uani 0.494(6) d P 2
H9D H 0.0036(24) 0.3765(34) 0.3898(15) 0.053(27) Uiso 0.494(6) calc PR 2
C10D C 0.2881(14) 0.4526(13) 0.3474(6) 0.042(2) Uani 0.494(6) d P 2
H10D H 0.2378(14) 0.4431(13) 0.2851(6) 0.057(27) Uiso 0.494(6) calc PR 2
C11D C 0.4952(12) 0.5048(11) 0.3740(5) 0.035(2) Uani 0.494(6) d P 2
C12D C 0.5695(12) 0.5179(11) 0.4684(5) 0.032(2) Uani 0.494(6) d P 2
C13D C 0.6371(15) 0.5391(18) 0.3062(6) 0.051(2) Uani 0.494(6) d P 2
H13D H 0.6642(15) 0.4232(18) 0.3022(6) 0.033(30) Uiso 0.494(6) calc PR 2
H13E H 0.7714(15) 0.6661(18) 0.3242(6) 0.037(47) Uiso 0.494(6) calc PR 2
H13F H 0.5695(15) 0.5507(18) 0.2475(6) 0.086(34) Uiso 0.494(6) calc PR 2