
# ol990026z.cif

data_Compound4               

#===============================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic
; ?
;
_chemical_name_common              ?
_chemical_formula_moiety           'C23H33N2O7PS'
_chemical_formula_structural       ?
_chemical_formula_analytical       ?
_chemical_formula_sum              'C23H33N2O7PS'
_chemical_formula_weight           512.57
_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  ?  0.017  0.009 International_Tables_Vol_IV_Table_2.3.1
 H  ?  0.000  0.000 International_Tables_Vol_IV_Table_2.3.1
 N  ?  0.029  0.018 International_Tables_Vol_IV_Table_2.3.1
 O  ?  0.047  0.032 International_Tables_Vol_IV_Table_2.3.1
 P  ?  0.283  0.434 International_Tables_Vol_IV_Table_2.3.1
 S  ?  0.319  0.557 International_Tables_Vol_IV_Table_2.3.1


#===============================================================================

 # 6. CRYSTAL DATA

_symmetry_cell_setting              monoclinic
_symmetry_space_group_name_H-M      'P 1 21 1'
_symmetry_space_group_name_Hall     ' P 2yb'
loop_
     _symmetry_equiv_pos_as_xyz
     'x,y,z'
     -x,1/2+y,-z
_cell_length_a                     10.546(1) 
_cell_length_b                     12.550(1) 
_cell_length_c                     10.674(1) 
_cell_angle_alpha                  90
_cell_angle_beta                   112.15(1)  
_cell_angle_gamma                  90
_cell_volume                       1308.4(5) 
_cell_formula_units_z              2 
_cell_measurement_temperature      299
_cell_measurement_reflns_used      25
_cell_measurement_theta_min        16.9
_cell_measurement_theta_max        42.9
_cell_special_details
; ?
;

_exptl_crystal_description         fragment
_exptl_crystal_colour              colorless
_exptl_crystal_size_max            0.48
_exptl_crystal_size_mid            0.30
_exptl_crystal_size_min            0.20
_exptl_crystal_density_meas        ?
_exptl_crystal_density_diffrn      1.301
_exptl_crystal_density_method      'none'
_exptl_crystal_F_000               544
_exptl_absorpt_coefficient_mu      2.025
_exptl_absorpt_correction_type     psi_scans_(North,_Phillips,_Mathews,_1968)
_exptl_absorpt_correction_T_min    0.8909
_exptl_absorpt_correction_T_max    1.0000

#===============================================================================

# 7. EXPERIMENTAL DATA

_diffrn_special_details
; ?
;

_diffrn_ambient_temperature        299
_diffrn_radiation_wavelength       1.54184
_diffrn_radiation_type             Cu-K\a
_diffrn_radiation_source           sealed_tube
_diffrn_radiation_monochromator    graphite
_diffrn_measurement_device         Enraf_Nonius_CAD4
_diffrn_measurement_method         θ/2θ
_diffrn_standards_number           3
_diffrn_standards_interval_count   ?
_diffrn_standards_interval_time    120
_diffrn_standards_decay_%          27.4

loop_
     _diffrn_standard_refln_index_h
     _diffrn_standard_refln_index_k
     _diffrn_standard_refln_index_l
    -4   2   4
    -2  -6   1
     2   0   3
_diffrn_reflns_number              2983
_diffrn_reflns_av_R_equivalents    0.038
_diffrn_reflns_limit_h_min         -13
_diffrn_reflns_limit_h_max         0
_diffrn_reflns_limit_k_min         0
_diffrn_reflns_limit_k_max         15
_diffrn_reflns_limit_l_min         -12
_diffrn_reflns_limit_l_max         13
_diffrn_reflns_theta_min           2.5
_diffrn_reflns_theta_max           75.0
_reflns_number_total               2824
_reflns_number_observed            2104
_reflns_observed_criterion         >1.0\s(I)

_computing_data_collection         'CAD4_(Enraf-Nonius,_1994)'      
_computing_cell_refinement         CAD4_(Enraf-Nonius,_1994)
_computing_data_reduction          'process_MolEN_(Fair,_1990)'
_computing_structure_solution      Direct_methods_(SIR,_Burla_et_al.,_1989)
_computing_structure_refinement    LSFM_MolEN_(Fair,_1990)
_computing_molecular_graphics      ?
_computing_publication_material    BTABLE_PTABLE_CIF_IN_MolEN_(Fair,_1990)

#===============================================================================

# 8. REFINEMENT DATA


_refine_ls_structure_factor_coef   F
_refine_ls_matrix_type             full
_refine_ls_weighting_scheme        '4Fo^2^/(\s^2^(Fo^2^) + 0.0004 Fo^4^)'
_refine_ls_hydrogen_treatment      calculated_U=1.3_x_bonding_atom
_refine_ls_extinction_method       isotropic_(Zachariasen,_1963)
_refine_ls_extinction_coef         2.3(6)E-6
_refine_ls_abs_structure_Flack     ?
_refine_ls_number_reflns           2104
_refine_ls_number_parameters       287
_refine_ls_number_restraints       1
_refine_ls_number_constraints      0
_refine_ls_abs_structure_details
; ?
;
_refine_ls_R_factor_all            0.128
_refine_ls_R_factor_obs            0.096
_refine_ls_wR_factor_all           0.104
_refine_ls_wR_factor_obs           0.104
_refine_ls_goodness_of_fit_all     4.756
_refine_ls_goodness_of_fit_obs     4.753
_refine_ls_shift/esd_max           0.392
_refine_ls_shift/esd_mean          0.026
_refine_diff_density_max           0.44
_refine_diff_density_min           -0.28

#===============================================================================

# 9. ATOMIC COORDINATES AND THERMAL PARAMETERS

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_calc_flag
_atom_site_calc_attached_atom
_atom_site_type_symbol
S  0.5380(3)  0.0000  0.6547(3)  0.118(2)  Uij  ? ?  S 
P  0.8528(2)  0.2816(2)  1.0611(2)  0.083(1)  Uij  ? ?  P 
O1  0.9205(5)  0.0258(6)  1.0550(6)  0.096(4)  Uij  ? ?  O 
O2  0.9253(8)  -0.5890(9)  0.576(1)  0.232(7)  Uij  ? ?  O 
O3  0.9328(9)  -0.4457(9)  0.4880(8)  0.266(7)  Uij  ? ?  O 
O4  0.5523(4)  0.1532(5)  1.0480(5)  0.078(3)  Uij  ? ?  O 
O5  1.0022(5)  0.2874(6)  1.1080(7)  0.098(4)  Uij  ? ?  O 
O6  0.7801(5)  0.2552(6)  0.9094(5)  0.101(3)  Uij  ? ?  O 
O7  0.7772(6)  0.3858(5)  1.0790(7)  0.100(4)  Uij  ? ?  O 
N1  0.7735(5)  -0.1018(6)  0.9292(7)  0.087(4)  Uij  ? ?  N 
N2  0.6825(5)  0.0339(5)  0.9961(6)  0.066(3)  Uij  ? ?  N 
C1  0.5708(7)  -0.132(1)  0.7171(8)  0.090(5)  Uij  ? ?  C 
C2  0.6286(7)  -0.1271(8)  0.8699(9)  0.085(4)  Uij  ? ?  C 
C3  0.5645(6)  -0.0289(7)  0.9109(8)  0.077(4)  Uij  ? ?  C 
C4  0.4763(9)  0.024(1)  0.783(1)  0.102(6)  Uij  ? ?  C 
C5  0.8063(6)  -0.0119(7)  1.0031(7)  0.068(4)  Uij  ? ?  C 
C6  0.6551(8)  -0.1883(9)  0.645(1)  0.104(6)  Uij  ? ?  C 
C7  0.6805(9)  -0.301(1)  0.672(1)  0.113(6)  Uij  ? ?  C 
C8  0.770(1)  -0.349(1)  0.5962(9)  0.114(7)  Uij  ? ?  C 
C9  0.8123(9)  -0.454(1)  0.630(1)  0.116(7)  Uij  ? ?  C 
C10  0.891(1)  -0.493(1)  0.5545(9)  0.136(7)  Uij  ? ?  C 
C11  1.025(1)  -0.637(1)  0.512(2)  0.19(1)  Uij  ? ?  C 
C12  1.1696(8)  -0.622(1)  0.612(1)  0.109(6)  Uij  ? ?  C 
C13  1.227(1)  -0.535(1)  0.580(1)  0.134(9)  Uij  ? ?  C 
C14  1.371(1)  -0.522(2)  0.656(1)  0.199(9)  Uij  ? ?  C 
C15  1.4387(9)  -0.597(1)  0.755(1)  0.168(8)  Uij  ? ?  C 
C16  1.357(2)  -0.670(2)  0.767(2)  0.225(8)  Uiso  ? ?  C 
C17  1.243(1)  -0.681(2)  0.704(2)  0.183(6)  Uiso  ? ?  C 
C18  0.6669(7)  0.1255(7)  1.0590(8)  0.076(4)  Uij  ? ?  C 
C19  0.7910(7)  0.1865(7)  1.1467(9)  0.084(5)  Uij  ? ?  C 
C20  0.835(1)  0.253(2)  0.812(1)  0.21(1)  Uij  ? ?  C 
C21  0.751(2)  0.235(2)  0.681(2)  0.31(1)  Uij  ? ?  C 
C22  0.799(1)  0.494(2)  1.024(2)  0.211(7)  Uiso  ? ?  C 
C23  0.849(2)  0.546(2)  1.119(2)  0.247(9)  Uiso  ? ?  C 
H1N  0.8409  -0.1460  0.9167  0.1121  Uiso  calc  N1  H 
H1  0.4921  -0.1756  0.6966  0.1323  Uiso  calc  C1  H 
H2  0.6109  -0.1950  0.8993  0.1104  Uiso  calc  C2  H 
H3  0.5077  -0.0422  0.9603  0.1026  Uiso  calc  C3  H 
H4a  0.3859  -0.0038  0.7561  0.1422  Uiso  calc  C4  H 
H4b  0.4751  0.0982  0.7979  0.1422  Uiso  calc  C4  H 
H6a  0.7413  -0.1535  0.6719  0.1365  Uiso  calc  C6  H 
H6b  0.6072  -0.1800  0.5504  0.1365  Uiso  calc  C6  H 
H7a  0.5954  -0.3378  0.6433  0.1453  Uiso  calc  C7  H 
H7b  0.7275  -0.3113  0.7669  0.1453  Uiso  calc  C7  H 
H8a  0.8491  -0.3058  0.6166  0.1451  Uiso  calc  C8  H 
H8b  0.7173  -0.3462  0.5018  0.1451  Uiso  calc  C8  H 
H9a  0.7338  -0.4975  0.6107  0.1510  Uiso  calc  C9  H 
H9b  0.8670  -0.4571  0.7236  0.1510  Uiso  calc  C9  H 
H11a  1.0128  -0.6012  0.4296  0.2557  Uiso  calc  C11  H 
H11b  1.0068  -0.7109  0.4940  0.2557  Uiso  calc  C11  H 
H13  1.1758  -0.4859  0.5118  0.1859  Uiso  calc  C13  H 
H14  1.4194  -0.4633  0.6400  0.2395  Uiso  calc  C14  H 
H15  1.5341  -0.5956  0.8079  0.2721  Uiso  calc  C15  H 
H16  1.3968  -0.7209  0.8367  0.2921  Uiso  calc  C16  H 
H17  1.1999  -0.7421  0.7239  0.2380  Uiso  calc  C17  H 
H19a  0.7687  0.2228  1.2137  0.1091  Uiso  calc  C19  H 
H19b  0.8623  0.1368  1.1889  0.1091  Uiso  calc  C19  H 
H20a  0.9022  0.1985  0.8370  0.2454  Uiso  calc  C20  H 
H20b  0.8774  0.3201  0.8149  0.2454  Uiso  calc  C20  H 
H21a  0.8038  0.2359  0.6261  0.3534  Uiso  calc  C21  H 
H21b  0.7082  0.1676  0.6744  0.3534  Uiso  calc  C21  H 
H21c  0.6834  0.2892  0.6524  0.3534  Uiso  calc  C21  H 
H22a  0.7144  0.5238  0.9668  0.2749  Uiso  calc  C22  H 
H22b  0.8580  0.4872  0.9755  0.2749  Uiso  calc  C22  H 
H23a  0.8665  0.6149  1.0933  0.3209  Uiso  calc  C23  H 
H23b  0.7898  0.5506  1.1670  0.3209  Uiso  calc  C23  H 
H23c  0.9333  0.5140  1.1757  0.3209  Uiso  calc  C23  H 



# 10. MOLECULAR GEOMETRY



loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S  C1  1.77(1)  . .  ?
S  C4  1.75(1)  . .  ?
P  O5  1.465(5)  . .  ?
P  O6  1.544(6)  . .  ?
P  O7  1.580(7)  . .  ?
P  C19  1.77(1)  . .  ?
O1  C5  1.215(8)  . .  ?
O2  C10  1.25(2)  . .  ?
O2  C11  1.58(2)  . .  ?
O3  C10  1.13(2)  . .  ?
O4  C18  1.219(9)  . .  ?
O6  C20  1.36(2)  . .  ?
O7  C22  1.53(2)  . .  ?
N1  C2  1.452(8)  . .  ?
N1  C5  1.35(1)  . .  ?
N1  H1N  0.95  . .  ?
N2  C3  1.464(8)  . .  ?
N2  C5  1.403(9)  . .  ?
N2  C18  1.37(1)  . .  ?
C1  C2  1.51(1)  . .  ?
C1  C6  1.55(2)  . .  ?
C1  H1  0.95  . .  ?
C2  C3  1.55(1)  . .  ?
C2  H2  0.95  . .  ?
C3  C4  1.48(1)  . .  ?
C3  H3  0.95  . .  ?
C4  H4a  0.95  . .  ?
C4  H4b  0.95  . .  ?
C6  C7  1.45(2)  . .  ?
C6  H6a  0.95  . .  ?
C6  H6b  0.95  . .  ?
C7  C8  1.58(2)  . .  ?
C7  H7a  0.95  . .  ?
C7  H7b  0.95  . .  ?
C8  C9  1.39(2)  . .  ?
C8  H8a  0.95  . .  ?
C8  H8b  0.95  . .  ?
C9  C10  1.45(2)  . .  ?
C9  H9a  0.95  . .  ?
C9  H9b  0.95  . .  ?
C11  C12  1.51(1)  . .  ?
C11  H11a  0.95  . .  ?
C11  H11b  0.95  . .  ?
C12  C13  1.35(2)  . .  ?
C12  C17  1.25(2)  . .  ?
C13  C14  1.44(2)  . .  ?
C13  H13  0.95  . .  ?
C14  C15  1.40(2)  . .  ?
C14  H14  0.95  . .  ?
C15  C16  1.29(3)  . .  ?
C15  H15  0.95  . .  ?
C16  C17  1.14(2)  . .  ?
C16  H16  0.95  . .  ?
C17  H17  0.95  . .  ?
C18  C19  1.50(1)  . .  ?
C19  H19a  0.95  . .  ?
C19  H19b  0.95  . .  ?
C20  C21  1.36(2)  . .  ?
C20  H20a  0.95  . .  ?
C20  H20b  0.95  . .  ?
C21  H21a  0.95  . .  ?
C21  H21b  0.95  . .  ?
C21  H21c  0.95  . .  ?
C22  C23  1.15(3)  . .  ?
C22  H22a  0.95  . .  ?
C22  H22b  0.95  . .  ?
C23  H23a  0.95  . .  ?
C23  H23b  0.95  . .  ?
C23  H23c  0.95  . .  ?

loop_
     _geom_contact_atom_site_label_1
     _geom_contact_atom_site_label_2
     _geom_contact_distance
     _geom_contact_site_symmetry_1
     _geom_contact_site_symmetry_2
     _geom_contact_publ_flag
     ?   ?   ?   ?   ?   ?

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1  S  C4  86.6(5)  .  .  .  ?
O5  P  O6  114.5(4)  .  .  .  ?
O5  P  O7  116.4(4)  .  .  .  ?
O5  P  C19  114.5(4)  .  .  .  ?
O6  P  O7  103.4(4)  .  .  .  ?
O6  P  C19  105.2(4)  .  .  .  ?
O7  P  C19  101.3(4)  .  .  .  ?
C10  O2  C11  118(1)  .  .  .  ?
P  O6  C20  128.1(6)  .  .  .  ?
P  O7  C22  122.1(9)  .  .  .  ?
C2  N1  C5  115.8(7)  .  .  .  ?
C2  N1  H1N  122.1  .  .  .  ?
C5  N1  H1N  122.1  .  .  .  ?
C3  N2  C5  111.6(6)  .  .  .  ?
C3  N2  C18  121.6(6)  .  .  .  ?
C5  N2  C18  126.7(5)  .  .  .  ?
S  C1  C2  108.2(8)  .  .  .  ?
S  C1  C6  108.0(7)  .  .  .  ?
S  C1  H1  115.1  .  .  .  ?
C2  C1  C6  118.7(7)  .  .  .  ?
C2  C1  H1  103.5  .  .  .  ?
C6  C1  H1  103.5  .  .  .  ?
N1  C2  C1  114.1(8)  .  .  .  ?
N1  C2  C3  101.7(6)  .  .  .  ?
N1  C2  H2  110.9  .  .  .  ?
C1  C2  C3  107.2(7)  .  .  .  ?
C1  C2  H2  105.8  .  .  .  ?
C3  C2  H2  117.4  .  .  .  ?
N2  C3  C2  104.2(5)  .  .  .  ?
N2  C3  C4  115.1(8)  .  .  .  ?
N2  C3  H3  108.4  .  .  .  ?
C2  C3  C4  106.4(8)  .  .  .  ?
C2  C3  H3  116.8  .  .  .  ?
C4  C3  H3  106.3  .  .  .  ?
S  C4  C3  110.8(7)  .  .  .  ?
S  C4  H4a  109.1  .  .  .  ?
S  C4  H4b  109.1  .  .  .  ?
C3  C4  H4a  109  .  .  .  ?
C3  C4  H4b  109  .  .  .  ?
H4a  C4  H4b  109  .  .  .  ?
O1  C5  N1  125.8(8)  .  .  .  ?
O1  C5  N2  127.4(8)  .  .  .  ?
N1  C5  N2  106.5(5)  .  .  .  ?
C1  C6  C7  116(1)  .  .  .  ?
C1  C6  H6a  107.7  .  .  .  ?
C1  C6  H6b  107.7  .  .  .  ?
C7  C6  H6a  107.7  .  .  .  ?
C7  C6  H6b  107.7  .  .  .  ?
H6a  C6  H6b  109  .  .  .  ?
C6  C7  C8  111(1)  .  .  .  ?
C6  C7  H7a  108.9  .  .  .  ?
C6  C7  H7b  108  .  .  .  ?
C8  C7  H7a  108  .  .  .  ?
C8  C7  H7b  108.9  .  .  .  ?
H7a  C7  H7b  109  .  .  .  ?
C7  C8  C9  114(1)  .  .  .  ?
C7  C8  H8a  108  .  .  .  ?
C7  C8  H8b  108  .  .  .  ?
C9  C8  H8a  108  .  .  .  ?
C9  C8  H8b  108  .  .  .  ?
H8a  C8  H8b  109  .  .  .  ?
C8  C9  C10  112(1)  .  .  .  ?
C8  C9  H9a  108.8  .  .  .  ?
C8  C9  H9b  108  .  .  .  ?
C10  C9  H9a  108  .  .  .  ?
C10  C9  H9b  108.8  .  .  .  ?
H9a  C9  H9b  109  .  .  .  ?
O2  C10  O3  118(1)  .  .  .  ?
O2  C10  C9  114(1)  .  .  .  ?
O3  C10  C9  127(1)  .  .  .  ?
O2  C11  C12  107(1)  .  .  .  ?
O2  C11  H11a  109  .  .  .  ?
O2  C11  H11b  109  .  .  .  ?
C12  C11  H11a  109  .  .  .  ?
C12  C11  H11b  109  .  .  .  ?
H11a  C11  H11b  109  .  .  .  ?
C11  C12  C13  110(1)  .  .  .  ?
C11  C12  C17  129(1)  .  .  .  ?
C13  C12  C17  118(1)  .  .  .  ?
C12  C13  C14  115(1)  .  .  .  ?
C12  C13  H13  122  .  .  .  ?
C14  C13  H13  122  .  .  .  ?
C13  C14  C15  118(1)  .  .  .  ?
C13  C14  H14  120  .  .  .  ?
C15  C14  H14  120  .  .  .  ?
C14  C15  C16  112(1)  .  .  .  ?
C14  C15  H15  123  .  .  .  ?
C16  C15  H15  123  .  .  .  ?
C15  C16  C17  128(2)  .  .  .  ?
C15  C16  H16  115  .  .  .  ?
C17  C16  H16  115  .  .  .  ?
C12  C17  C16  126(2)  .  .  .  ?
C12  C17  H17  116  .  .  .  ?
C16  C17  H17  116  .  .  .  ?
O4  C18  N2  119.2(6)  .  .  .  ?
O4  C18  C19  121.0(8)  .  .  .  ?
N2  C18  C19  119.7(7)  .  .  .  ?
P  C19  C18  115.2(6)  .  .  .  ?
P  C19  H19a  108.0  .  .  .  ?
P  C19  H19b  108.0  .  .  .  ?
C18  C19  H19a  108.0  .  .  .  ?
C18  C19  H19b  108.0  .  .  .  ?
H19a  C19  H19b  109.5  .  .  .  ?
O6  C20  C21  119(1)  .  .  .  ?
O6  C20  H20a  106  .  .  .  ?
O6  C20  H20b  106  .  .  .  ?
C21  C20  H20a  106  .  .  .  ?
C21  C20  H20b  106  .  .  .  ?
H20a  C20  H20b  109  .  .  .  ?
C20  C21  H21a  109  .  .  .  ?
C20  C21  H21b  109  .  .  .  ?
C20  C21  H21c  109  .  .  .  ?
H21a  C21  H21b  109  .  .  .  ?
H21a  C21  H21c  109  .  .  .  ?
H21b  C21  H21c  109  .  .  .  ?
O7  C22  C23  104(1)  .  .  .  ?
O7  C22  H22a  110  .  .  .  ?
O7  C22  H22b  110  .  .  .  ?
C23  C22  H22a  110  .  .  .  ?
C23  C22  H22b  110  .  .  .  ?
H22a  C22  H22b  109  .  .  .  ?
C22  C23  H23a  109  .  .  .  ?
C22  C23  H23b  109  .  .  .  ?
C22  C23  H23c  109  .  .  .  ?
H23a  C23  H23b  109  .  .  .  ?
H23a  C23  H23c  109  .  .  .  ?
H23b  C23  H23c  109  .  .  .  ?

loop_
     _geom_torsion_atom_site_label_1
     _geom_torsion_atom_site_label_2
     _geom_torsion_atom_site_label_3
     _geom_torsion_atom_site_label_4
     _geom_torsion
     _geom_torsion_site_symmetry_1
     _geom_torsion_site_symmetry_2
     _geom_torsion_site_symmetry_3
     _geom_torsion_site_symmetry_4
     _geom_torsion_publ_flag
C4  S  C1  C2  -41.0(6)  .  .  .  . ?
C4  S  C1  C6  -170.7(7)  .  .  .  . ?
C1  S  C4  C3  40.8(8)  .  .  .  . ?
O5  P  O6  C20  -10(1)  .  .  .  . ?
O7  P  O6  C20  116(1)  .  .  .  . ?
C19  P  O6  C20  -137(1)  .  .  .  . ?
O5  P  O7  C22  54(1)  .  .  .  . ?
O6  P  O7  C22  -72.6(9)  .  .  .  . ?
C19  P  O7  C22  178.6(9)  .  .  .  . ?
O5  P  C19  C18  -140.5(6)  .  .  .  . ?
O6  P  C19  C18  -13.9(7)  .  .  .  . ?
O7  P  C19  C18  93.4(7)  .  .  .  . ?
C11  O2  C10  O3  0(1)  .  .  .  . ?
C11  O2  C10  C9  -173(1)  .  .  .  . ?
C10  O2  C11  C12  90(1)  .  .  .  . ?
P  O6  C20  C21  -175(1)  .  .  .  . ?
P  O7  C22  C23  -115(1)  .  .  .  . ?
C5  N1  C2  C1  118.9(9)  .  .  .  . ?
C5  N1  C2  C3  3.9(9)  .  .  .  . ?
C2  N1  C5  O1  -176.0(8)  .  .  .  . ?
C2  N1  C5  N2  -1.8(9)  .  .  .  . ?
C5  N2  C3  C2  3.6(8)  .  .  .  . ?
C5  N2  C3  C4  -112.5(8)  .  .  .  . ?
C18  N2  C3  C2  -176.3(7)  .  .  .  . ?
C18  N2  C3  C4  67.6(9)  .  .  .  . ?
C3  N2  C5  O1  172.7(8)  .  .  .  . ?
C3  N2  C5  N1  -1.3(8)  .  .  .  . ?
C18  N2  C5  O1  -7(1)  .  .  .  . ?
C18  N2  C5  N1  178.5(7)  .  .  .  . ?
C3  N2  C18  O4  2(1)  .  .  .  . ?
C3  N2  C18  C19  179.3(7)  .  .  .  . ?
C5  N2  C18  O4  -176.9(7)  .  .  .  . ?
C5  N2  C18  C19  -0(1)  .  .  .  . ?
S  C1  C2  N1  -80.5(8)  .  .  .  . ?
S  C1  C2  C3  31.3(8)  .  .  .  . ?
C6  C1  C2  N1  42(1)  .  .  .  . ?
C6  C1  C2  C3  154.7(9)  .  .  .  . ?
S  C1  C6  C7  -173.8(8)  .  .  .  . ?
C2  C1  C6  C7  62(1)  .  .  .  . ?
N1  C2  C3  N2  -4.2(8)  .  .  .  . ?
N1  C2  C3  C4  117.9(7)  .  .  .  . ?
C1  C2  C3  N2  -124.2(7)  .  .  .  . ?
C1  C2  C3  C4  -2.2(9)  .  .  .  . ?
N2  C3  C4  S  86.4(9)  .  .  .  . ?
C2  C3  C4  S  -28.4(9)  .  .  .  . ?
C1  C6  C7  C8  -178.7(8)  .  .  .  . ?
C6  C7  C8  C9  172.7(9)  .  .  .  . ?
C7  C8  C9  C10  178.9(9)  .  .  .  . ?
C8  C9  C10  O2  -176.(1)  .  .  .  . ?
C8  C9  C10  O3  9(1)  .  .  .  . ?
O2  C11  C12  C13  -98(1)  .  .  .  . ?
O2  C11  C12  C17  90(1)  .  .  .  . ?
C11  C12  C13  C14  -170(1)  .  .  .  . ?
C17  C12  C13  C14  1(1)  .  .  .  . ?
C11  C12  C17  C16  170(1)  .  .  .  . ?
C13  C12  C17  C16  0(2)  .  .  .  . ?
C12  C13  C14  C15  -0(1)  .  .  .  . ?
C13  C14  C15  C16  -1(2)  .  .  .  . ?
C14  C15  C16  C17  3(3)  .  .  .  . ?
C15  C16  C17  C12  -3(3)  .  .  .  . ?
O4  C18  C19  P  -96.1(8)  .  .  .  . ?
N2  C18  C19  P  87.6(9)  .  .  .  . ?


