Supplementary Material (ESI) for Journal of Materials Chemistry
This journal is © The Royal Society of Chemistry 2001

data_PBZNSS

_journal_coden_Cambridge      1145

_publ_requested_journal       'Journal of Materials Chemistry'

loop_
_publ_author_name
'Blake, Alexander J.'
'Bruce, Duncan W.'
'Danks, Jonathan P.'
'Fallis, Ian A.'
'Guillon, Daniel'
'Richtzenhain, Heiko'
'Ross, Steven A.'
'Schroder, Martin'

_publ_contact_author_name       'Prof Martin Schroder'  
_publ_contact_author_address 
;
Prof Martin Schroder
School of Chemistry
University of Nottingham
Nottingham
NG7 2RD
UNITED KINGDOM
;
_audit_creation_method            SHELXL 
_chemical_name_systematic 
; 
? 
; 
_chemical_name_common             ? 
_chemical_formula_moiety         'C13 H17 N O2 S2' 
_chemical_formula_structural      ? 
_chemical_formula_analytical      ? 
_chemical_formula_sum            'C13 H17 N O2 S2' 
_chemical_formula_weight          283.40 
_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'   0.0033   0.0016 
'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'   0.0061   0.0033 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'O'  'O'   0.0106   0.0060 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'S'  'S'   0.1246   0.1234 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 

_symmetry_cell_setting            Orthorhombic
_symmetry_space_group_name_H-M    'P 21 21 21'

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

_cell_length_a                    13.167(2) 
_cell_length_b                    13.969(6) 
_cell_length_c                    14.443(3) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.00 
_cell_angle_gamma                 90.00 
_cell_volume                      2656.5(13) 
_cell_formula_units_Z             8 
_cell_measurement_temperature     150(2) 
_cell_measurement_reflns_used     52
_cell_measurement_theta_min       12
_cell_measurement_theta_max       17.5

_exptl_crystal_description        diamond
_exptl_crystal_colour             colourless
_exptl_crystal_size_max           0.25
_exptl_crystal_size_mid           0.19
_exptl_crystal_size_min           0.19
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.417 
_exptl_crystal_density_method     ? 
_exptl_crystal_F_000              1200 
_exptl_absorpt_coefficient_mu     0.394 
_exptl_absorpt_correction_type    numerical 
_exptl_absorpt_correction_T_min   0.839
_exptl_absorpt_correction_T_max   0.941

_exptl_special_details 
; 
? 
; 

_diffrn_ambient_temperature       150(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device         
;
Stoe Stadi-4 four-circle diffractometer with Oxford Cryosystems
open-flow crystat
;
_diffrn_measurement_method        omega-2theta
_diffrn_standards_number          3
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   60 
_diffrn_standards_decay_%         8.4
_diffrn_reflns_number             3245 
_diffrn_reflns_av_R_equivalents   0.056
_diffrn_reflns_av_sigmaI/netI     0.038
_diffrn_reflns_limit_h_min        0 
_diffrn_reflns_limit_h_max        15 
_diffrn_reflns_limit_k_min        0 
_diffrn_reflns_limit_k_max        16 
_diffrn_reflns_limit_l_min        0 
_diffrn_reflns_limit_l_max        17 
_diffrn_reflns_theta_min          2.55 
_diffrn_reflns_theta_max          25.03 
_reflns_number_total              2543 
_reflns_number_observed           2199 
_reflns_observed_criterion        >2sigma(I) 

_computing_data_collection        'Stadi4 (Stoe & Cie, 1995a)' 
_computing_cell_refinement        'Stadi4 (Stoe & Cie, 1995a)'
_computing_data_reduction         'X-RED (Stoe & Cie, 1995b)'
_computing_structure_solution     'SHELXS-96 (Sheldrick, 1996)' 
_computing_structure_refinement   'SHELXL-96 (Sheldrick, 1996)' 
_computing_molecular_graphics     'SHELXTL/PC version 5.03 (Sheldrick, 1995)' 
_computing_publication_material   'SHELXL-96 (Sheldrick, 1996)'

_refine_special_details 
; 
Refinement of F^2^ against ALL reflections.  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^)+(0.0896P)^2^+10.339P] where P=(Fo^2^+2Fc^2^)/3' 
_atom_sites_solution_primary       direct
_atom_sites_solution_secondary    'difference Fourier methods' 
_atom_sites_solution_hydrogens    'at idealised positions, except for O-H' 
_refine_ls_hydrogen_treatment     'riding models'
_refine_ls_extinction_method      SHELXL 
_refine_ls_extinction_coef        0.0000(8) 
_refine_ls_extinction_expression 
'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' 
_refine_ls_abs_structure_details 
'Flack H D (1983), Acta Cryst. A39, 876--881' 
_refine_ls_abs_structure_Flack    0.1(2) 
_refine_ls_number_reflns          2543 
_refine_ls_number_parameters      196 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0750 
_refine_ls_R_factor_obs           0.0574 
_refine_ls_wR_factor_all          0.1870 
_refine_ls_wR_factor_obs          0.1545 
_refine_ls_goodness_of_fit_all    1.066 
_refine_ls_goodness_of_fit_obs    0.951 
_refine_ls_restrained_S_all       1.066 
_refine_ls_restrained_S_obs       0.951 
_refine_ls_shift/esd_max          0.07 
_refine_ls_shift/esd_mean         0.01 

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 
S4A S 0.58272(15) 0.75853(17) -0.28684(12) 0.0278(5) Uani 1 d . . 
S1A S 0.63993(15) 0.73292(16) -0.53379(13) 0.0257(5) Uani 1 d . . 
O10A O 0.3338(5) 0.5461(4) -0.4128(4) 0.0308(14) Uani 1 d . . 
O4PA O 0.3487(5) 0.4476(5) -0.8374(4) 0.0331(15) Uani 1 d . . 
N7A N 0.4014(5) 0.6874(5) -0.4559(4) 0.0192(14) Uani 1 d . . 
C6A C 0.3866(6) 0.7241(6) -0.3600(5) 0.0243(17) Uiso 1 d . . 
H6A2 H 0.3185 0.7042 -0.3383 0.029 Uiso 1 calc R . 
H6A1 H 0.3874 0.7950 -0.3620 0.029 Uiso 1 calc R . 
C5A C 0.4646(6) 0.6910(6) -0.2902(6) 0.0286(18) Uiso 1 d . . 
H5A2 H 0.4811 0.6232 -0.3034 0.034 Uiso 1 calc R . 
H5A1 H 0.4333 0.6934 -0.2279 0.034 Uiso 1 calc R . 
C3A C 0.6730(6) 0.6817(6) -0.3450(6) 0.0265(18) Uiso 1 d . . 
H3A2 H 0.7383 0.7165 -0.3500 0.032 Uiso 1 calc R . 
H3A1 H 0.6850 0.6249 -0.3054 0.032 Uiso 1 calc R . 
C2A C 0.6438(6) 0.6469(6) -0.4409(5) 0.0225(17) Uiso 1 d . . 
H2A2 H 0.5758 0.6170 -0.4364 0.027 Uiso 1 calc R . 
H2A1 H 0.6922 0.5959 -0.4587 0.027 Uiso 1 calc R . 
C9A C 0.5291(6) 0.8071(6) -0.5135(6) 0.0236(17) Uiso 1 d . . 
H9A2 H 0.5328 0.8318 -0.4493 0.028 Uiso 1 calc R . 
H9A1 H 0.5329 0.8630 -0.5555 0.028 Uiso 1 calc R . 
C8A C 0.4252(6) 0.7596(5) -0.5266(5) 0.0213(15) Uiso 1 d . . 
H8A2 H 0.3720 0.8096 -0.5254 0.026 Uiso 1 calc R . 
H8A1 H 0.4233 0.7288 -0.5883 0.026 Uiso 1 calc R . 
C10A C 0.3661(6) 0.6006(5) -0.4747(5) 0.0214(16) Uiso 1 d . . 
C1PA C 0.3640(6) 0.5641(5) -0.5737(5) 0.0172(15) Uiso 1 d . . 
C2PA C 0.2702(6) 0.5352(6) -0.6095(5) 0.0235(17) Uiso 1 d . . 
H2PA H 0.2110 0.5413 -0.5724 0.028 Uiso 1 calc R . 
C3PA C 0.2622(6) 0.4978(6) -0.6979(5) 0.0231(17) Uiso 1 d . . 
H3PA H 0.1977 0.4814 -0.7226 0.028 Uiso 1 calc R . 
C4PA C 0.3504(6) 0.4847(6) -0.7501(5) 0.0209(16) Uiso 1 d . . 
C5PA C 0.4454(6) 0.5112(5) -0.7142(5) 0.0213(16) Uiso 1 d . . 
H5PA H 0.5055 0.5017 -0.7494 0.026 Uiso 1 calc R . 
C6PA C 0.4502(6) 0.5517(6) -0.6261(5) 0.0191(16) Uiso 1 d . . 
H6PA H 0.5140 0.5710 -0.6019 0.023 Uiso 1 calc R . 
S4 S 0.92115(15) 0.69077(15) -0.20351(13) 0.0238(5) Uani 1 d . . 
S1 S 0.87015(14) 0.75990(16) 0.03434(12) 0.0253(5) Uani 1 d . . 
O10 O 1.1732(5) 0.9202(4) -0.1208(4) 0.0276(13) Uani 1 d . . 
O4P O 1.1479(4) 1.0841(4) 0.2880(4) 0.0295(13) Uani 1 d . . 
N7 N 1.1082(4) 0.7871(4) -0.0527(4) 0.0161(13) Uani 1 d . . 
C6 C 1.1205(6) 0.7360(5) -0.1398(5) 0.0192(15) Uiso 1 d . . 
H62 H 1.1215 0.6665 -0.1260 0.023 Uiso 1 calc R . 
H61 H 1.1879 0.7528 -0.1655 0.023 Uiso 1 calc R . 
C5 C 1.0414(6) 0.7532(6) -0.2149(5) 0.0230(16) Uiso 1 d . . 
H52 H 1.0718 0.7351 -0.2751 0.028 Uiso 1 calc R . 
H51 H 1.0272 0.8228 -0.2173 0.028 Uiso 1 calc R . 
C3 C 0.8347(6) 0.7806(6) -0.1596(5) 0.0223(17) Uiso 1 d . . 
H32 H 0.8247 0.8294 -0.2084 0.027 Uiso 1 calc R . 
H31 H 0.7681 0.7497 -0.1484 0.027 Uiso 1 calc R . 
C2 C 0.8668(6) 0.8321(5) -0.0704(5) 0.0219(16) Uiso 1 d . . 
H22 H 0.8195 0.8861 -0.0600 0.026 Uiso 1 calc R . 
H21 H 0.9352 0.8596 -0.0802 0.026 Uiso 1 calc R . 
C9 C 0.9814(6) 0.6840(6) 0.0267(6) 0.0239(17) Uiso 1 d . . 
H92 H 0.9773 0.6365 0.0774 0.029 Uiso 1 calc R . 
H91 H 0.9772 0.6480 -0.0323 0.029 Uiso 1 calc R . 
C8 C 1.0840(6) 0.7298(5) 0.0311(5) 0.0178(15) Uiso 1 d . . 
H82 H 1.1361 0.6793 0.0387 0.021 Uiso 1 calc R . 
H81 H 1.0871 0.7719 0.0862 0.021 Uiso 1 calc R . 
C10 C 1.1415(6) 0.8789(5) -0.0492(5) 0.0201(16) Uiso 1 d . . 
C1P C 1.1415(6) 0.9314(5) 0.0402(5) 0.0186(15) Uiso 1 d . . 
C6P C 1.0524(6) 0.9602(6) 0.0845(5) 0.0240(17) Uiso 1 d . . 
H6P H 0.9886 0.9432 0.0587 0.029 Uiso 1 calc R . 
C5P C 1.0557(6) 1.0138(6) 0.1661(5) 0.0223(17) Uiso 1 d . . 
H5P H 0.9946 1.0357 0.1939 0.027 Uiso 1 calc R . 
C4P C 1.1492(6) 1.0349(5) 0.2065(5) 0.0198(15) Uiso 1 d . . 
C3P C 1.2394(6) 1.0066(6) 0.1631(5) 0.0211(16) Uiso 1 d . . 
H3P H 1.3033 1.0228 0.1892 0.025 Uiso 1 calc R . 
C2P C 1.2341(6) 0.9539(5) 0.0803(5) 0.0193(16) Uiso 1 d . . 
H2P H 1.2951 0.9334 0.0513 0.023 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 
S4A 0.0243(10) 0.0440(12) 0.0149(8) -0.0055(9) -0.0036(8) -0.0027(10) 
S1A 0.0186(9) 0.0419(12) 0.0165(8) 0.0021(9) 0.0021(8) -0.0024(9) 
O10A 0.031(3) 0.041(3) 0.020(3) 0.003(3) 0.006(2) -0.009(3) 
O4PA 0.041(4) 0.041(3) 0.018(3) -0.015(3) -0.004(3) 0.007(3) 
N7A 0.018(3) 0.028(3) 0.012(3) -0.002(3) 0.001(2) -0.002(3) 
S4 0.0209(9) 0.0311(10) 0.0196(9) -0.0071(9) -0.0026(8) 0.0002(9) 
S1 0.0189(9) 0.0390(11) 0.0180(8) -0.0033(9) 0.0035(8) -0.0045(9) 
O10 0.032(3) 0.033(3) 0.018(3) 0.004(2) 0.008(2) -0.005(3) 
O4P 0.028(3) 0.039(3) 0.021(3) -0.016(3) -0.001(3) 0.004(3) 
N7 0.014(3) 0.019(3) 0.015(3) 0.003(2) 0.000(2) -0.002(2) 

_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 
S4A C3A 1.8094(85) . ? 
S4A C5A 1.8200(85) . ? 
S1A C2A 1.8018(77) . ? 
S1A C9A 1.8138(83) . ? 
O10A C10A 1.2482(93) . ? 
O4PA C4PA 1.3636(89) . ? 
N7A C10A 1.3266(98) . ? 
N7A C8A 1.4688(95) . ? 
N7A C6A 1.4892(95) . ? 
C6A C5A 1.5112(109) . ? 
C3A C2A 1.5166(106) . ? 
C9A C8A 1.5325(109) . ? 
C10A C1PA 1.5186(99) . ? 
C1PA C6PA 1.3743(105) . ? 
C1PA C2PA 1.3988(108) . ? 
C2PA C3PA 1.3828(113) . ? 
C3PA C4PA 1.3969(110) . ? 
C4PA C5PA 1.4037(108) . ? 
C5PA C6PA 1.3939(107) . ? 
S4 C3 1.8093(80) . ? 
S4 C5 1.8155(78) . ? 
S1 C9 1.8117(82) . ? 
S1 C2 1.8188(76) . ? 
O10 C10 1.2549(90) . ? 
O4P C4P 1.3629(91) . ? 
N7 C10 1.3568(99) . ? 
N7 C6 1.4563(89) . ? 
N7 C8 1.4855(89) . ? 
C6 C5 1.5224(98) . ? 
C3 C2 1.5341(105) . ? 
C9 C8 1.4961(105) . ? 
C10 C1P 1.4852(103) . ? 
C1P C2P 1.3865(107) . ? 
C1P C6P 1.3949(109) . ? 
C6P C5P 1.3964(110) . ? 
C5P C4P 1.3948(109) . ? 
C4P C3P 1.3994(107) . ? 
C3P C2P 1.4063(107) . ? 

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 
C3A S4A C5A 104.0(4) . . ? 
C2A S1A C9A 106.5(4) . . ? 
C10A N7A C8A 124.0(6) . . ? 
C10A N7A C6A 117.3(6) . . ? 
C8A N7A C6A 116.0(6) . . ? 
N7A C6A C5A 115.2(7) . . ? 
C6A C5A S4A 116.1(6) . . ? 
C2A C3A S4A 116.6(6) . . ? 
C3A C2A S1A 118.3(6) . . ? 
C8A C9A S1A 116.8(6) . . ? 
N7A C8A C9A 113.7(6) . . ? 
O10A C10A N7A 122.0(7) . . ? 
O10A C10A C1PA 117.6(6) . . ? 
N7A C10A C1PA 120.4(6) . . ? 
C6PA C1PA C2PA 119.3(6) . . ? 
C6PA C1PA C10A 123.1(7) . . ? 
C2PA C1PA C10A 117.5(7) . . ? 
C3PA C2PA C1PA 121.2(7) . . ? 
C2PA C3PA C4PA 119.0(8) . . ? 
O4PA C4PA C3PA 122.4(7) . . ? 
O4PA C4PA C5PA 117.1(7) . . ? 
C3PA C4PA C5PA 120.4(7) . . ? 
C6PA C5PA C4PA 119.0(7) . . ? 
C1PA C6PA C5PA 121.1(7) . . ? 
C3 S4 C5 104.3(4) . . ? 
C9 S1 C2 107.1(4) . . ? 
C10 N7 C6 117.3(6) . . ? 
C10 N7 C8 123.3(6) . . ? 
C6 N7 C8 117.6(5) . . ? 
N7 C6 C5 117.5(6) . . ? 
C6 C5 S4 117.1(5) . . ? 
C2 C3 S4 116.5(6) . . ? 
C3 C2 S1 116.4(5) . . ? 
C8 C9 S1 118.5(6) . . ? 
C9 C8 N7 113.0(6) . . ? 
O10 C10 N7 120.8(7) . . ? 
O10 C10 C1P 119.4(7) . . ? 
N7 C10 C1P 119.9(6) . . ? 
C2P C1P C6P 118.9(7) . . ? 
C2P C1P C10 118.3(7) . . ? 
C6P C1P C10 122.8(7) . . ? 
C5P C6P C1P 121.0(8) . . ? 
C6P C5P C4P 119.6(7) . . ? 
O4P C4P C5P 117.2(7) . . ? 
O4P C4P C3P 122.7(7) . . ? 
C5P C4P C3P 120.1(7) . . ? 
C2P C3P C4P 119.2(7) . . ? 
C1P C2P C3P 121.1(7) . . ? 

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 
C10A N7A C6A C5A 82.8(9) . . . . ? 
C8A N7A C6A C5A -114.9(8) . . . . ? 
N7A C6A C5A S4A 83.2(8) . . . . ? 
C3A S4A C5A C6A -104.1(6) . . . . ? 
C5A S4A C3A C2A 53.6(7) . . . . ? 
S4A C3A C2A S1A 69.2(8) . . . . ? 
C9A S1A C2A C3A -72.0(7) . . . . ? 
C2A S1A C9A C8A -69.5(6) . . . . ? 
C10A N7A C8A C9A -132.2(8) . . . . ? 
C6A N7A C8A C9A 66.9(8) . . . . ? 
S1A C9A C8A N7A 69.3(8) . . . . ? 
C8A N7A C10A O10A -170.0(7) . . . . ? 
C6A N7A C10A O10A -9.3(11) . . . . ? 
C8A N7A C10A C1PA 10.1(11) . . . . ? 
C6A N7A C10A C1PA 170.8(7) . . . . ? 
O10A C10A C1PA C6PA -117.7(9) . . . . ? 
N7A C10A C1PA C6PA 62.2(10) . . . . ? 
O10A C10A C1PA C2PA 57.1(10) . . . . ? 
N7A C10A C1PA C2PA -122.9(8) . . . . ? 
C6PA C1PA C2PA C3PA -2.6(12) . . . . ? 
C10A C1PA C2PA C3PA -177.6(7) . . . . ? 
C1PA C2PA C3PA C4PA 3.1(12) . . . . ? 
C2PA C3PA C4PA O4PA 179.4(7) . . . . ? 
C2PA C3PA C4PA C5PA -1.5(12) . . . . ? 
O4PA C4PA C5PA C6PA 178.4(6) . . . . ? 
C3PA C4PA C5PA C6PA -0.7(12) . . . . ? 
C2PA C1PA C6PA C5PA 0.3(11) . . . . ? 
C10A C1PA C6PA C5PA 175.0(7) . . . . ? 
C4PA C5PA C6PA C1PA 1.3(12) . . . . ? 
C10 N7 C6 C5 -81.6(9) . . . . ? 
C8 N7 C6 C5 112.8(7) . . . . ? 
N7 C6 C5 S4 -79.0(8) . . . . ? 
C3 S4 C5 C6 101.9(6) . . . . ? 
C5 S4 C3 C2 -54.8(6) . . . . ? 
S4 C3 C2 S1 -67.5(7) . . . . ? 
C9 S1 C2 C3 74.1(7) . . . . ? 
C2 S1 C9 C8 67.6(7) . . . . ? 
S1 C9 C8 N7 -69.9(8) . . . . ? 
C10 N7 C8 C9 128.9(8) . . . . ? 
C6 N7 C8 C9 -66.4(8) . . . . ? 
C6 N7 C10 O10 6.1(11) . . . . ? 
C8 N7 C10 O10 170.8(7) . . . . ? 
C6 N7 C10 C1P -173.4(6) . . . . ? 
C8 N7 C10 C1P -8.6(11) . . . . ? 
O10 C10 C1P C2P -68.1(10) . . . . ? 
N7 C10 C1P C2P 111.3(8) . . . . ? 
O10 C10 C1P C6P 110.7(9) . . . . ? 
N7 C10 C1P C6P -69.8(10) . . . . ? 
C2P C1P C6P C5P 2.2(11) . . . . ? 
C10 C1P C6P C5P -176.6(7) . . . . ? 
C1P C6P C5P C4P -3.1(12) . . . . ? 
C6P C5P C4P O4P -177.5(7) . . . . ? 
C6P C5P C4P C3P 3.1(11) . . . . ? 
O4P C4P C3P C2P 178.4(7) . . . . ? 
C5P C4P C3P C2P -2.2(11) . . . . ? 
C6P C1P C2P C3P -1.3(11) . . . . ? 
C10 C1P C2P C3P 177.6(7) . . . . ? 
C4P C3P C2P C1P 1.3(11) . . . . ? 

_refine_diff_density_max    0.44 
_refine_diff_density_min   -0.38
_refine_diff_density_rms    0.10