# Copyright The Royal Society of Chemistry, 1998.

data_H8L1.[(CH3)2SO]2.(H2O)2

_audit_creation_method            SHELXL
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_formula_moiety
;
C42 H50 N6 O12, (C2 H6 S O)2, (H2 O)2
;
_chemical_formula_structural
;
C42 H50 N6 O12, (C2 H6 S O)2, (H2 O)2
;
_chemical_formula_analytical      ?
_chemical_formula_sum             'C46 H66 N6 O16 S2'
_chemical_formula_weight          1023.17
_chemical_melting_point           ?
_chemical_compound_source         ?

loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'C'  'C'   0.0181   0.0091
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H'  'H'   0.0000   0.0000
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N'  'N'   0.0311   0.0180
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O'  'O'   0.0492   0.0322
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'S'  'S'   0.3331   0.5567
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting            'monoclinic'
_symmetry_space_group_name_H-M    P21/c

loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y-1/2, z-1/2'

_cell_length_a                    9.991(4)
_cell_length_b                    14.700(10)
_cell_length_c                    16.990(10)
_cell_angle_alpha                 90.00
_cell_angle_beta                  99.07(4)
_cell_angle_gamma                 90.00
_cell_volume                      2464.1(24)
_cell_formula_units_Z             2
_cell_measurement_temperature     298
_cell_measurement_reflns_used     25
_cell_measurement_theta_min       16
_cell_measurement_theta_max       25

_exptl_crystal_description        prismatic
_exptl_crystal_colour             'pale yellow'
_exptl_crystal_size_max           0.1
_exptl_crystal_size_mid           0.065
_exptl_crystal_size_min           0.04
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.379
_exptl_crystal_density_method     ?
_exptl_crystal_F_000              1088
_exptl_absorpt_coefficient_mu     1.625
_exptl_absorpt_correction_type    'refdelf (Walker and Stuart, 1983)'
_exptl_absorpt_correction_T_min   ?
_exptl_absorpt_correction_T_max   ?

_exptl_special_details
;
 ?
;

_diffrn_ambient_temperature       298
_diffrn_radiation_wavelength      1.54178
_diffrn_radiation_type            CuK\a
_diffrn_radiation_source          'X-ray tube'
_diffrn_radiation_monochromator   graphite
_diffrn_measurement_device        'Enraf Nonius CAD4'
_diffrn_measurement_method        '\q/2\q'
_diffrn_standards_number          2
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   60
_diffrn_standards_decay_%         0
_diffrn_reflns_number             2740
_diffrn_reflns_av_R_equivalents   0.0297
_diffrn_reflns_av_sigmaI/netI     0.0448
_diffrn_reflns_limit_h_min        -11
_diffrn_reflns_limit_h_max        11
_diffrn_reflns_limit_k_min        0
_diffrn_reflns_limit_k_max        17
_diffrn_reflns_limit_l_min        0
_diffrn_reflns_limit_l_max        19
_diffrn_reflns_theta_min          4.00
_diffrn_reflns_theta_max          64.89
_reflns_number_total              2643
_reflns_number_observed           1993
_reflns_observed_criterion        >2sigma(I)

_computing_data_collection        'Enraf Nonius CAD4'
_computing_cell_refinement        'Enraf Nonius CAD4'
_computing_data_reduction         'Enraf Nonius CAD4'
_computing_structure_solution     'SIR92 (Altomare et al., 1993)'
_computing_structure_refinement   'SHELXL-93 (Sheldrick, 1993)'
_computing_molecular_graphics     'ORTEP (Johnson, 1971)'
_computing_publication_material   'PARST93 (Nardelli, 1993)'


_refine_special_details
;
 Refinement on F^2^ for ALL reflections except for 0 with very
negative F^2^
 or flagged by the user for potential systematic errors. 
Weighted R-factors
 wR and all goodnesses of fit S are based on F^2^, conventional
R-factors R
 are based on F, with F set to zero for negative F^2^. The
observed criterion
 of F^2^ > 2sigma(F^2^) is used only for calculating
_R_factor_obs etc. and is
 not relevant to the choice of reflections for refinement. 
R-factors based
 on F^2^ are statistically about twice as large as those based on
F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme
 'calc w=1/[\s^2^(Fo^2^)+(0.1238P)^2^+6.2901P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     refU
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_number_reflns          2643
_refine_ls_number_parameters      327
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.1025
_refine_ls_R_factor_obs           0.0712
_refine_ls_wR_factor_all          0.2267
_refine_ls_wR_factor_obs          0.1861
_refine_ls_goodness_of_fit_all    0.967
_refine_ls_goodness_of_fit_obs    0.931
_refine_ls_restrained_S_all       0.967
_refine_ls_restrained_S_obs       0.931
_refine_ls_shift/esd_max          0.456
_refine_ls_shift/esd_mean         0.086

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
O7 O 0.5359(6) 0.4910(5) 0.3932(4) 0.109(2) Uani 1 d . .
S S 1.5356(5) 0.3508(3) -0.2147(3) 0.1093(14) Uani 0.65 d P .
S' S 1.5275(9) 0.2655(6) -0.2015(4) 0.104(3) Uani 0.35 d P .
O8 O 1.6300(8) 0.3277(6) -0.1434(5) 0.148(3) Uani 1 d . .
C22 C 1.5798(11) 0.2819(12) -0.2899(8) 0.149(5) Uani 1 d . .
H22A H 1.6670 0.2970 -0.3000 0.084(5) Uiso 0.65 d P .
H22B H 1.5140 0.2940 -0.3390 0.084(5) Uiso 0.65 d P .
H22C H 1.5730 0.2190 -0.2780 0.084(5) Uiso 0.65 d P .
H22D H 1.6660 0.2510 -0.2870 0.084(5) Uiso 0.35 d P .
H22E H 1.5830 0.3420 -0.3010 0.084(5) Uiso 0.35 d P .
H22F H 1.5160 0.2500 -0.3310 0.084(5) Uiso 0.35 d P .
C23 C 1.3867(13) 0.3131(13) -0.2158(8) 0.180(7) Uani 1 d . .
H23A H 1.3480 0.3440 -0.1750 0.084(5) Uiso 0.65 d P .
H23B H 1.3920 0.2490 -0.2020 0.084(5) Uiso 0.65 d P .
H23C H 1.3350 0.3220 -0.2660 0.084(5) Uiso 0.65 d P .
H23D H 1.3540 0.3050 -0.1640 0.084(5) Uiso 0.35 d P .
H23E H 1.3300 0.2820 -0.2550 0.084(5) Uiso 0.35 d P .
H23F H 1.4030 0.3730 -0.2250 0.084(5) Uiso 0.35 d P .
N1 N 1.1946(5) 0.1630(3) -0.0928(3) 0.0483(13) Uani 1 d . .
C1 C 1.3000(7) 0.1772(5) -0.0333(4) 0.049(2) Uani 1 d . .
O1 O 1.3919(5) 0.1208(4) -0.0185(3) 0.0663(14) Uani 1 d . .
C2 C 1.3009(7) 0.2616(5) 0.0166(4) 0.054(2) Uani 1 d . .
C3 C 1.2101(7) 0.2629(5) 0.0704(4) 0.050(2) Uani 1 d . .
O2 O 1.1203(4) 0.1965(3) 0.0753(3) 0.0519(11) Uani 1 d . .
C4 C 1.2155(8) 0.3362(5) 0.1243(4) 0.064(2) Uani 1 d . .
O3 O 1.1302(5) 0.3351(4) 0.1799(3) 0.0733(15) Uani 1 d . .
C5 C 1.3063(9) 0.4056(6) 0.1199(5) 0.084(3) Uani 1 d . .
H5 H 1.3081(9) 0.4547(6) 0.1546(5) 0.084(5) Uiso 1 calc R .
C6 C 1.3939(9) 0.4040(6) 0.0658(5) 0.085(3) Uani 1 d . .
H6 H 1.4535(9) 0.4521(6) 0.0636(5) 0.084(5) Uiso 1 calc R .
C7 C 1.3945(8) 0.3316(6) 0.0146(5) 0.074(2) Uani 1 d . .
H7 H 1.4564(8) 0.3294(6) -0.0209(5) 0.084(5) Uiso 1 calc R .
C8 C 1.0955(6) 0.2331(5) -0.1231(4) 0.052(2) Uani 1 d . .
H8A H 1.1038(6) 0.2453(5) -0.1782(4) 0.084(5) Uiso 1 calc R .
H8B H 1.1188(6) 0.2886(5) -0.0932(4) 0.084(5) Uiso 1 calc R .
C9 C 0.9499(7) 0.2108(5) -0.1191(4) 0.053(2) Uani 1 d . .
H9A H 0.9310(7) 0.1497(5) -0.1393(4) 0.084(5) Uiso 1 calc R .
H9B H 0.8923(7) 0.2522(5) -0.1537(4) 0.084(5) Uiso 1 calc R .
N2 N 0.9135(5) 0.2168(4) -0.0356(3) 0.0505(14) Uani 1 d . .
C10 C 0.8921(8) 0.3133(5) -0.0137(4) 0.063(2) Uani 1 d . .
H10A H 0.9701(20) 0.3487(7) -0.0207(26) 0.084(5) Uiso 1 calc R .
H10B H 0.8789(45) 0.3163(6) 0.0410(9) 0.084(5) Uiso 1 calc R .
H10C H 0.8135(27) 0.3370(10) -0.0472(18) 0.084(5) Uiso 1 calc R .
C11 C 0.7897(7) 0.1593(5) -0.0316(4) 0.055(2) Uani 1 d . .
H11A H 0.8022(7) 0.1004(5) -0.0550(4) 0.084(5) Uiso 1 calc R .
H11B H 0.7119(7) 0.1880(5) -0.0635(4) 0.084(5) Uiso 1 calc R .
C12 C 0.7593(7) 0.1454(5) 0.0524(4) 0.057(2) Uani 1 d . .
H12A H 0.7534(7) 0.2043(5) 0.0773(4) 0.084(5) Uiso 1 calc R .
H12B H 0.6716(7) 0.1161(5) 0.0494(4) 0.084(5) Uiso 1 calc R .
N3 N 0.8609(5) 0.0904(4) 0.1029(3) 0.0481(13) Uani 1 d . .
C13 C 0.8735(7) -0.0057(4) 0.0802(4) 0.048(2) Uani 1 d . .
H13A H 0.9687(7) -0.0191(4) 0.0808(4) 0.084(5) Uiso 1 calc R .
H13B H 0.8276(7) -0.0137(4) 0.0260(4) 0.084(5) Uiso 1 calc R .
C14 C 0.8164(7) -0.0746(4) 0.1333(4) 0.050(2) Uani 1 d . .
H14A H 0.7178 -0.0527 0.1435 0.084(5) Uiso 1 d . .
H14B H 0.8837 -0.0803 0.1893 0.084(5) Uiso 1 d . .
C15 C 0.9331(6) 0.1276(5) 0.1703(4) 0.050(2) Uani 1 d . .
O4 O 0.9151(5) 0.2072(3) 0.1891(3) 0.0617(13) Uani 1 d . .
C16 C 1.0296(7) 0.0685(5) 0.2240(4) 0.051(2) Uani 1 d . .
C17 C 1.1442(7) 0.0317(5) 0.2013(4) 0.055(2) Uani 1 d . .
O5 O 1.1846(5) 0.0447(3) 0.1285(3) 0.0623(13) Uani 1 d . .
C18 C 1.2315(9) -0.0236(6) 0.2554(5) 0.073(2) Uani 1 d . .
O6 O 1.3441(6) -0.0618(4) 0.2335(4) 0.096(2) Uani 1 d . .
C19 C 1.1991(10) -0.0384(6) 0.3302(5) 0.085(3) Uani 1 d . .
H19 H 1.2551(10) -0.0748(6) 0.3661(5) 0.084(5) Uiso 1 calc R .
C20 C 1.0856(11) -0.0004(6) 0.3527(5) 0.087(3) Uani 1 d . .
H20 H 1.0659(11) -0.0109(6) 0.4036(5) 0.084(5) Uiso 1 calc R .
C21 C 1.0003(9) 0.0534(5) 0.3003(4) 0.067(2) Uani 1 d . .
H21 H 0.9237(9) 0.0793(5) 0.3158(4) 0.084(5) Uiso 1 calc R .

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
O7 0.089(4) 0.130(6) 0.114(5) -0.010(4) 0.028(4) -0.027(4)
S 0.113(3) 0.095(3) 0.107(3) 0.013(2) -0.020(3) -0.003(3)
S' 0.122(6) 0.108(6) 0.083(5) 0.019(4) 0.018(4) 0.051(5)
O8 0.105(5) 0.202(9) 0.117(6) -0.016(6) -0.042(5) 0.021(6)
C22 0.073(7) 0.253(17) 0.128(10) 0.031(11) 0.040(7) -0.002(9)
C23 0.090(9) 0.312(23) 0.136(12) -0.027(12) 0.014(8) 0.003(11)
N1 0.051(3) 0.049(3) 0.046(3) 0.000(3) 0.012(3) 0.001(3)
C1 0.047(4) 0.057(4) 0.047(4) 0.004(3) 0.013(3) -0.004(3)
O1 0.054(3) 0.071(3) 0.073(3) -0.004(3) 0.008(2) 0.011(3)
C2 0.059(4) 0.051(4) 0.050(4) -0.002(3) 0.004(3) -0.005(3)
C3 0.056(4) 0.051(4) 0.042(3) -0.005(3) 0.002(3) -0.004(3)
O2 0.050(3) 0.055(3) 0.051(3) 0.000(2) 0.009(2) -0.001(2)
C4 0.071(5) 0.068(5) 0.052(4) -0.007(4) 0.006(4) -0.004(4)
O3 0.080(4) 0.082(4) 0.061(3) -0.019(3) 0.021(3) 0.000(3)
C5 0.100(7) 0.069(6) 0.084(6) -0.027(5) 0.015(5) -0.018(5)
C6 0.102(7) 0.069(6) 0.086(6) -0.013(5) 0.021(5) -0.035(5)
C7 0.078(5) 0.072(6) 0.073(5) -0.002(4) 0.017(4) -0.023(4)
C8 0.055(4) 0.056(4) 0.046(4) 0.004(3) 0.009(3) 0.003(3)
C9 0.059(4) 0.061(4) 0.038(3) 0.001(3) 0.007(3) 0.000(4)
N2 0.054(3) 0.051(3) 0.048(3) -0.002(3) 0.011(3) 0.002(3)
C10 0.072(5) 0.050(4) 0.067(5) -0.007(3) 0.008(4) 0.006(4)
C11 0.056(4) 0.057(4) 0.051(4) 0.004(3) 0.003(3) -0.002(4)
C12 0.052(4) 0.063(5) 0.057(4) 0.001(3) 0.013(3) 0.006(4)
N3 0.048(3) 0.051(3) 0.045(3) -0.001(3) 0.008(2) 0.004(3)
C13 0.051(4) 0.049(4) 0.046(4) -0.003(3) 0.013(3) -0.001(3)
C14 0.059(4) 0.046(4) 0.046(4) -0.004(3) 0.014(3) -0.001(3)
C15 0.051(4) 0.053(4) 0.047(4) -0.004(3) 0.014(3) -0.002(3)
O4 0.070(3) 0.054(3) 0.064(3) -0.011(2) 0.020(2) 0.004(2)
C16 0.062(4) 0.052(4) 0.040(3) -0.003(3) 0.009(3) -0.004(3)
C17 0.062(4) 0.057(4) 0.046(4) 0.004(3) 0.006(3) -0.003(4)
O5 0.063(3) 0.071(3) 0.056(3) 0.003(2) 0.015(2) 0.009(3)
C18 0.080(6) 0.071(5) 0.063(5) 0.009(4) -0.003(4) -0.002(5)
O6 0.079(4) 0.101(5) 0.107(5) 0.023(4) 0.008(3) 0.031(4)
C19 0.098(7) 0.084(6) 0.070(6) 0.026(5) 0.002(5) 0.007(5)
C20 0.124(8) 0.085(7) 0.052(5) 0.004(4) 0.016(5) -0.011(6)
C21 0.095(6) 0.059(5) 0.048(4) -0.002(4) 0.017(4) -0.008(4)

_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s.
planes)
 are estimated using the full covariance matrix.  The cell esds
are taken
 into account individually in the estimation of esds in
distances, angles
 and torsion angles; correlations between esds in cell parameters
are only
 used when they are defined by crystal symmetry.  An approximate
(isotropic)
 treatment of cell esds is used for estimating esds involving
l.s. planes.
;

loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_distance
 _geom_bond_site_symmetry_2
 _geom_bond_publ_flag
S S' 1.278(9) . ?
S O8 1.454(8) . ?
S C23 1.585(14) . ?
S C22 1.740(15) . ?
S' C23 1.56(2) . ?
S' O8 1.594(12) . ?
S' C22 1.683(13) . ?
N1 C1 1.356(8) . ?
N1 C14 1.468(8) 3_755 ?
N1 C8 1.464(8) . ?
C1 O1 1.232(8) . ?
C1 C2 1.502(9) . ?
C2 C7 1.396(10) . ?
C2 C3 1.385(9) . ?
C3 O2 1.337(7) . ?
C3 C4 1.409(10) . ?
C4 O3 1.368(9) . ?
C4 C5 1.376(10) . ?
C5 C6 1.366(12) . ?
C6 C7 1.375(11) . ?
C8 C9 1.503(9) . ?
C9 N2 1.521(8) . ?
N2 C10 1.490(8) . ?
N2 C11 1.508(8) . ?
C11 C12 1.520(9) . ?
C12 N3 1.464(8) . ?
N3 C15 1.367(8) . ?
N3 C13 1.475(8) . ?
C13 C14 1.525(9) . ?
C14 N1 1.468(8) 3_755 ?
C15 O4 1.234(8) . ?
C15 C16 1.497(9) . ?
C16 C17 1.376(9) . ?
C16 C21 1.390(9) . ?
C17 O5 1.373(8) . ?
C17 C18 1.419(10) . ?
C18 O6 1.361(10) . ?
C18 C19 1.378(11) . ?
C19 C20 1.371(12) . ?
C20 C21 1.380(11) . ?

loop_
 _geom_angle_atom_site_label_1
 _geom_angle_atom_site_label_2
 _geom_angle_atom_site_label_3
 _geom_angle
 _geom_angle_site_symmetry_1
 _geom_angle_site_symmetry_3
 _geom_angle_publ_flag
S' S O8 71.1(5) . . ?
S' S C23 64.8(8) . . ?
O8 S C23 114.4(8) . . ?
S' S C22 65.7(6) . . ?
O8 S C22 105.7(6) . . ?
C23 S C22 97.7(7) . . ?
S S' C23 67.2(8) . . ?
S S' O8 59.6(5) . . ?
C23 S' O8 108.4(8) . . ?
S S' C22 70.4(7) . . ?
C23 S' C22 101.3(8) . . ?
O8 S' C22 102.2(8) . . ?
S O8 S' 49.3(4) . . ?
S' C22 S 43.8(4) . . ?
S' C23 S 48.0(5) . . ?
C1 N1 C14 118.5(5) . 3_755 ?
C1 N1 C8 123.9(6) . . ?
C14 N1 C8 117.5(5) 3_755 . ?
O1 C1 N1 121.0(6) . . ?
O1 C1 C2 120.1(6) . . ?
N1 C1 C2 118.8(6) . . ?
C7 C2 C3 121.2(7) . . ?
C7 C2 C1 122.7(7) . . ?
C3 C2 C1 116.0(6) . . ?
O2 C3 C4 118.3(6) . . ?
O2 C3 C2 123.1(6) . . ?
C4 C3 C2 118.5(6) . . ?
O3 C4 C5 122.2(7) . . ?
O3 C4 C3 118.4(7) . . ?
C5 C4 C3 119.3(7) . . ?
C4 C5 C6 121.4(8) . . ?
C7 C6 C5 120.5(8) . . ?
C6 C7 C2 119.0(8) . . ?
N1 C8 C9 115.9(6) . . ?
C8 C9 N2 113.9(5) . . ?
C10 N2 C11 111.8(5) . . ?
C10 N2 C9 110.7(5) . . ?
C11 N2 C9 109.1(5) . . ?
N2 C11 C12 113.9(5) . . ?
N3 C12 C11 113.7(5) . . ?
C15 N3 C12 119.7(6) . . ?
C15 N3 C13 123.1(5) . . ?
C12 N3 C13 117.1(5) . . ?
N3 C13 C14 115.2(5) . . ?
N1 C14 C13 108.5(5) 3_755 . ?
O4 C15 N3 121.1(6) . . ?
O4 C15 C16 119.9(6) . . ?
N3 C15 C16 118.8(6) . . ?
C17 C16 C21 120.4(7) . . ?
C17 C16 C15 122.8(6) . . ?
C21 C16 C15 116.8(7) . . ?
O5 C17 C16 125.0(6) . . ?
O5 C17 C18 115.2(7) . . ?
C16 C17 C18 119.8(7) . . ?
O6 C18 C19 120.8(8) . . ?
O6 C18 C17 120.6(7) . . ?
C19 C18 C17 118.6(8) . . ?
C20 C19 C18 121.2(8) . . ?
C19 C20 C21 120.5(8) . . ?
C20 C21 C16 119.6(8) . . ?

_refine_diff_density_max    0.367
_refine_diff_density_min   -0.303
_refine_diff_density_rms    0.060

#===END