# Supplementary Material (ESI) for New Journal of Chemistry
# This journal is © The Royal Society of Chemistry and 
# The Centre National de la Recherche Scientifique, 2002

data_global

_journal_coden_Cambridge          440
_publ_requested_journal           'New Journal of Chemistry'

_publ_contact_author              'Dr Olga Fedorova' 

_publ_contact_author_address 
;
Photochemistry Center RAS
Novatorov str., 7a
Moscow
117421
RUSSIAN FEDERATION
;
_publ_contact_author_email        FEDOROVA@PHOTONICS.RU

loop_
_publ_author_name
'Fedorova, Olga'
'Alfimov, Michael V.'
'Churakov, Andrei V.'
'Fedorov, Yuri V.'
'Gromov, Sergei P.'
'Howard, Judith A. K.'
'Kuz'mina, Lyudmila G.'
'Mobius, Deitmar.'
'Sergeeva, Tatyana I.'
'Vedernikov, Artem I.'
'Yescheulova, Olga V.'
'Zaitsev, Sergei Yu.'

_publ_section_title
; 
Supramolecular Assemblies of The Photochromic Benzodithia-18-Crown-6
Ethers in the Crystals, Solutions and Monolayers
;

data_pc 
_database_code_CSD                166224
_audit_creation_method            SHELXL 
_chemical_name_systematic 
; 
? 
; 
_chemical_name_common             ? 
_chemical_formula_moiety          ? 
_chemical_formula_structural      ? 
_chemical_formula_analytical      ? 
_chemical_formula_sum             'C26 H32 Cl N O8 S3' 
_chemical_formula_weight          618.16 
_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' 
'Cl'  'Cl'   0.1484   0.1585 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 

_symmetry_cell_setting            'monoclinic'
_symmetry_space_group_name_H-M    'P 2(1)/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                    23.828(4) 
_cell_length_b                    9.682(2) 
_cell_length_c                    12.337(2) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  96.912(13) 
_cell_angle_gamma                 90.00 
_cell_volume                      2825.7(8) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     ? 
_cell_measurement_theta_min       ? 
_cell_measurement_theta_max       ? 

_exptl_crystal_description        'plate' 
_exptl_crystal_colour               'yellow'
_exptl_crystal_size_max           0.36
_exptl_crystal_size_mid           0.32
_exptl_crystal_size_min           0.06
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.453 
_exptl_crystal_density_method     ? 
_exptl_crystal_F_000              1296 
_exptl_absorpt_coefficient_mu     0.407 
_exptl_absorpt_correction_type    ? 
_exptl_absorpt_correction_T_min   ? 
_exptl_absorpt_correction_T_max   ? 

_exptl_special_details 
; 
? 
; 

_diffrn_ambient_temperature       150.0(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        ? 
_diffrn_measurement_method        ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             17114 
_diffrn_reflns_av_R_equivalents   0.1529 
_diffrn_reflns_av_sigmaI/netI     0.1040 
_diffrn_reflns_limit_h_min        -30 
_diffrn_reflns_limit_h_max        20 
_diffrn_reflns_limit_k_min        -11 
_diffrn_reflns_limit_k_max        12 
_diffrn_reflns_limit_l_min        -16 
_diffrn_reflns_limit_l_max        15 
_diffrn_reflns_theta_min          0.86 
_diffrn_reflns_theta_max          25.50 
_reflns_number_total              5250 
_reflns_number_observed           3314 
_reflns_observed_criterion        >2sigma(I) 

_computing_data_collection        ? 
_computing_cell_refinement        ? 
_computing_data_reduction         ? 
_computing_structure_solution     'SHELXS-86 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-93 (Sheldrick, 1993)' 
_computing_molecular_graphics     ? 
_computing_publication_material   ? 

_refine_special_details 
; 
Refinement on F^2^ for ALL reflections except for 858 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^)+(0.0876P)^2^+12.7100P] 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     ? 
_refine_ls_extinction_method      SHELXL 
_refine_ls_extinction_coef        0.0007(6) 
_refine_ls_extinction_expression 
'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' 
_refine_ls_number_reflns          4392 
_refine_ls_number_parameters      364 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.1581 
_refine_ls_R_factor_obs           0.0928 
_refine_ls_wR_factor_all          0.3337 
_refine_ls_wR_factor_obs          0.2181 
_refine_ls_goodness_of_fit_all    1.089 
_refine_ls_goodness_of_fit_obs    1.171 
_refine_ls_restrained_S_all       1.428 
_refine_ls_restrained_S_obs       1.171 
_refine_ls_shift/esd_max          -0.040 
_refine_ls_shift/esd_mean         0.002 

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 
S1A S -0.0723(4) 0.4214(10) -0.0401(8) 0.039(7) Uani 0.55(15) d P 1 
S1B S -0.0763(16) 0.4203(21) -0.0370(17) 0.105(18) Uani 0.45(15) d P 2 
S2 S -0.1818(2) -0.2663(3) -0.2615(3) 0.1094(13) Uani 1 d . . 
S3 S -0.39490(8) 0.40677(15) -0.87090(12) 0.0333(5) Uani 1 d . . 
O1 O -0.1883(2) 0.2346(4) -0.2473(3) 0.0338(11) Uani 1 d . . 
O2 O -0.0697(3) 0.1589(7) 0.1151(4) 0.067(2) Uani 1 d . . 
O3 O -0.0884(3) -0.0617(7) -0.0284(6) 0.085(2) Uani 1 d . . 
O4 O -0.2348(2) 0.0246(4) -0.3432(4) 0.0464(13) Uani 1 d . . 
N N -0.3961(2) 0.1412(5) -0.8919(3) 0.0265(12) Uani 1 d . . 
C1 C -0.1594(3) 0.3498(6) -0.1913(5) 0.037(2) Uani 1 d . . 
H1B H -0.1864(3) 0.4175(6) -0.1715(5) 0.056 Uiso 1 calc R . 
H1A H -0.1345(3) 0.3941(6) -0.2374(5) 0.056 Uiso 1 calc R . 
C2 C -0.1253(3) 0.2902(7) -0.0891(5) 0.044(2) Uani 1 d . . 
H2B H -0.1069(3) 0.2050(7) -0.1065(5) 0.079 Uiso 1 calc R 1 
H2A H -0.1499(3) 0.2710(7) -0.0337(5) 0.079 Uiso 1 calc R 1 
C3 C -0.0696(4) 0.4006(10) 0.1080(6) 0.069(3) Uani 1 d . . 
H3B H -0.0522(4) 0.4821(10) 0.1433(6) 0.124 Uiso 1 calc R 1 
H3A H -0.1079(4) 0.3951(10) 0.1266(6) 0.124 Uiso 1 calc R 1 
C4 C -0.0380(5) 0.2772(12) 0.1523(7) 0.087(4) Uani 1 d . . 
H4B H -0.0010(5) 0.2745(12) 0.1271(7) 0.131 Uiso 1 calc R . 
H4A H -0.0330(5) 0.2800(12) 0.2315(7) 0.131 Uiso 1 calc R . 
C5 C -0.0384(5) 0.0355(14) 0.1317(8) 0.096(4) Uani 1 d . . 
H5B H -0.0276(5) 0.0205(14) 0.2091(8) 0.145 Uiso 1 calc R . 
H5A H -0.0043(5) 0.0413(14) 0.0962(8) 0.145 Uiso 1 calc R . 
C6 C -0.0739(5) -0.0793(12) 0.0853(8) 0.093(4) Uani 1 d . . 
H6B H -0.0537(5) -0.1657(12) 0.0991(8) 0.139 Uiso 1 calc R . 
H6A H -0.1081(5) -0.0837(12) 0.1207(8) 0.139 Uiso 1 calc R . 
C7 C -0.1253(6) -0.1632(10) -0.0727(10) 0.099(4) Uani 1 d . . 
H7B H -0.1563(6) -0.1719(10) -0.0290(10) 0.148 Uiso 1 calc R . 
H7A H -0.1057(6) -0.2511(10) -0.0710(10) 0.148 Uiso 1 calc R . 
C8 C -0.1467(7) -0.1318(11) -0.1805(10) 0.133(6) Uani 1 d . . 
H8A H -0.1156(7) -0.0990(11) -0.2175(10) 0.240 Uiso 1 calc R . 
H8B H -0.1731(7) -0.0557(11) -0.1787(10) 0.240 Uiso 1 calc R . 
C9 C -0.2479(4) -0.2129(8) -0.2900(10) 0.091(4) Uani 1 d . . 
H9A H -0.2718(4) -0.2927(8) -0.3085(10) 0.164 Uiso 1 calc R . 
H9B H -0.2598(4) -0.1720(8) -0.2247(10) 0.164 Uiso 1 calc R . 
C10 C -0.2589(4) -0.0994(6) -0.3906(6) 0.052(2) Uani 1 d . . 
H10B H -0.2402(4) -0.1275(6) -0.4526(6) 0.078 Uiso 1 calc R . 
H10A H -0.2990(4) -0.0880(6) -0.4140(6) 0.078 Uiso 1 calc R . 
C11 C -0.2186(3) 0.2615(6) -0.3464(4) 0.0293(14) Uani 1 d . . 
C12 C -0.2434(3) 0.1459(6) -0.4002(5) 0.0329(15) Uani 1 d . . 
C13 C -0.2750(3) 0.1606(6) -0.5023(5) 0.0338(15) Uani 1 d . . 
H13A H -0.2910(3) 0.0832(6) -0.5385(5) 0.041 Uiso 1 calc R . 
C14 C -0.2829(3) 0.2920(6) -0.5511(5) 0.0296(14) Uani 1 d . . 
C15 C -0.2578(3) 0.4048(7) -0.4958(5) 0.036(2) Uani 1 d . . 
H12A H -0.2623(3) 0.4920(7) -0.5272(5) 0.043 Uiso 1 calc R . 
C16 C -0.2262(3) 0.3901(6) -0.3944(5) 0.034(2) Uani 1 d . . 
H16A H -0.2099(3) 0.4674(6) -0.3585(5) 0.041 Uiso 1 calc R . 
C17 C -0.3176(3) 0.3134(7) -0.6570(4) 0.0320(15) Uani 1 d . . 
H17A H -0.3226(3) 0.4042(7) -0.6806(4) 0.038 Uiso 1 calc R . 
C18 C -0.3422(3) 0.2167(7) -0.7219(4) 0.0319(15) Uani 1 d . . 
H18A H -0.3373(3) 0.1251(7) -0.7000(4) 0.038 Uiso 1 calc R . 
C19 C -0.3762(3) 0.2443(6) -0.8244(4) 0.0277(13) Uani 1 d . . 
C20 C -0.3874(3) -0.0034(7) -0.8747(5) 0.045(2) Uani 1 d . . 
H20C H -0.4152(13) -0.0539(7) -0.9218(28) 0.068 Uiso 1 calc R . 
H20B H -0.3910(20) -0.0255(10) -0.8000(11) 0.068 Uiso 1 calc R . 
H20A H -0.3503(8) -0.0280(11) -0.8907(37) 0.068 Uiso 1 calc R . 
C21 C -0.4280(3) 0.1952(6) -0.9896(4) 0.0256(13) Uani 1 d . . 
C22 C -0.4544(3) 0.1164(6) -1.0782(4) 0.0296(14) Uani 1 d . . 
H22A H -0.4522(3) 0.0205(6) -1.0791(4) 0.036 Uiso 1 calc R . 
C23 C -0.4835(3) 0.1899(6) -1.1635(4) 0.0304(14) Uani 1 d . . 
H23A H -0.5021(3) 0.1415(6) -1.2223(4) 0.037 Uiso 1 calc R . 
C24 C -0.4860(3) 0.3333(6) -1.1643(5) 0.0314(14) Uani 1 d . . 
H24A H -0.5059(3) 0.3785(6) -1.2235(5) 0.038 Uiso 1 calc R . 
C25 C -0.4594(3) 0.4095(6) -1.0786(4) 0.0316(15) Uani 1 d . . 
H25A H -0.4604(3) 0.5055(6) -1.0792(4) 0.038 Uiso 1 calc R . 
C26 C -0.4309(3) 0.3376(6) -0.9911(4) 0.0259(13) Uani 1 d . . 
Cl1 Cl -0.37535(8) -0.24833(14) -0.62104(13) 0.0385(5) Uani 1 d . . 
O5 O -0.3571(3) -0.1069(5) -0.6208(4) 0.0550(15) Uani 1 d . . 
O6 O -0.4294(3) -0.2592(5) -0.5835(4) 0.0566(14) Uani 1 d . . 
O7 O -0.3803(3) -0.2974(7) -0.7333(5) 0.080(2) Uani 1 d . . 
O8 O -0.3331(3) -0.3272(6) -0.5570(6) 0.080(2) Uani 1 d . . 

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 
S1A 0.041(12) 0.037(6) 0.034(5) 0.003(3) -0.007(4) -0.025(3) 
S1B 0.173(38) 0.076(13) 0.052(9) 0.012(8) -0.039(12) -0.039(11) 
S2 0.130(3) 0.0410(14) 0.141(3) -0.013(2) -0.049(2) 0.014(2) 
S3 0.0533(12) 0.0200(7) 0.0266(7) -0.0028(6) 0.0051(7) -0.0010(7) 
O1 0.054(3) 0.018(2) 0.026(2) 0.000(2) -0.009(2) -0.007(2) 
O2 0.072(4) 0.073(4) 0.053(3) 0.025(3) -0.002(3) -0.003(4) 
O3 0.083(5) 0.072(4) 0.093(5) 0.021(4) -0.018(4) -0.006(4) 
O4 0.070(4) 0.017(2) 0.047(3) -0.003(2) -0.015(2) -0.010(2) 
N 0.032(3) 0.031(3) 0.018(2) -0.015(2) 0.013(2) -0.013(2) 
C1 0.063(5) 0.021(3) 0.025(3) -0.004(2) -0.004(3) -0.011(3) 
C2 0.060(5) 0.032(4) 0.036(3) 0.004(3) -0.009(3) -0.011(3) 
C3 0.087(7) 0.079(7) 0.040(4) -0.017(4) 0.001(4) -0.025(6) 
C4 0.081(7) 0.125(10) 0.049(5) 0.026(6) -0.019(5) -0.037(7) 
C5 0.107(9) 0.124(10) 0.053(6) 0.006(6) -0.011(6) 0.048(8) 
C6 0.123(10) 0.090(8) 0.067(6) 0.035(6) 0.024(6) 0.050(8) 
C7 0.121(10) 0.050(6) 0.118(9) 0.011(6) -0.015(8) -0.001(6) 
C8 0.210(16) 0.051(6) 0.111(9) 0.005(6) -0.091(10) -0.029(8) 
C9 0.078(7) 0.034(4) 0.171(11) -0.059(6) 0.052(7) -0.032(5) 
C10 0.072(6) 0.016(3) 0.062(5) -0.008(3) -0.014(4) -0.002(3) 
C11 0.035(4) 0.028(3) 0.024(3) -0.003(2) 0.002(3) 0.001(3) 
C12 0.043(4) 0.022(3) 0.033(3) -0.002(2) 0.000(3) 0.003(3) 
C13 0.039(4) 0.030(3) 0.034(3) -0.012(3) 0.007(3) -0.003(3) 
C14 0.037(4) 0.023(3) 0.031(3) 0.002(2) 0.010(3) 0.002(3) 
C15 0.050(4) 0.025(3) 0.031(3) 0.003(3) 0.002(3) 0.001(3) 
C16 0.051(4) 0.019(3) 0.033(3) -0.005(2) 0.005(3) -0.002(3) 
C17 0.044(4) 0.031(3) 0.023(3) 0.001(2) 0.009(3) 0.000(3) 
C18 0.041(4) 0.032(3) 0.022(3) -0.003(2) 0.005(3) 0.000(3) 
C19 0.040(4) 0.019(3) 0.026(3) 0.000(2) 0.009(3) -0.002(3) 
C20 0.070(6) 0.028(3) 0.035(3) 0.000(3) -0.001(3) 0.004(4) 
C21 0.036(4) 0.022(3) 0.019(2) -0.001(2) 0.006(2) 0.001(3) 
C22 0.046(4) 0.017(3) 0.026(3) -0.004(2) 0.005(3) -0.002(3) 
C23 0.045(4) 0.025(3) 0.020(3) -0.007(2) 0.001(3) -0.001(3) 
C24 0.037(4) 0.030(3) 0.026(3) 0.004(2) -0.002(3) 0.000(3) 
C25 0.054(4) 0.015(3) 0.027(3) 0.002(2) 0.007(3) 0.001(3) 
C26 0.038(4) 0.018(3) 0.023(3) -0.005(2) 0.008(2) -0.005(3) 
Cl1 0.0571(12) 0.0117(7) 0.0455(9) 0.0036(6) 0.0011(8) 0.0032(7) 
O5 0.090(4) 0.019(2) 0.052(3) 0.006(2) -0.005(3) -0.010(3) 
O6 0.077(4) 0.032(3) 0.062(3) 0.009(2) 0.012(3) 0.004(3) 
O7 0.094(5) 0.077(4) 0.070(4) -0.046(3) 0.009(4) -0.016(4) 
O8 0.073(4) 0.064(4) 0.098(5) 0.038(4) -0.005(4) 0.022(3) 

_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 
S1A C3 1.832(13) . ? 
S1A C2 1.842(12) . ? 
S1B C2 1.78(3) . ? 
S1B C3 1.79(2) . ? 
S2 C9 1.657(11) . ? 
S2 C8 1.787(10) . ? 
S3 C19 1.715(6) . ? 
S3 C26 1.753(6) . ? 
O1 C11 1.368(7) . ? 
O1 C1 1.443(7) . ? 
O2 C5 1.410(12) . ? 
O2 C4 1.417(11) . ? 
O3 C7 1.386(12) . ? 
O3 C6 1.414(11) . ? 
O4 C12 1.371(7) . ? 
O4 C10 1.426(7) . ? 
N C19 1.349(7) . ? 
N C20 1.427(8) . ? 
N C21 1.443(7) . ? 
C1 C2 1.528(9) . ? 
C3 C4 1.481(14) . ? 
C5 C6 1.47(2) . ? 
C7 C8 1.399(14) . ? 
C9 C10 1.655(14) . ? 
C11 C16 1.381(8) . ? 
C11 C12 1.396(8) . ? 
C12 C13 1.395(8) . ? 
C13 C14 1.410(9) . ? 
C14 C15 1.384(9) . ? 
C14 C17 1.473(8) . ? 
C15 C16 1.389(9) . ? 
C17 C18 1.322(8) . ? 
C18 C19 1.442(8) . ? 
C21 C26 1.380(8) . ? 
C21 C22 1.417(8) . ? 
C22 C23 1.385(8) . ? 
C23 C24 1.390(8) . ? 
C24 C25 1.380(8) . ? 
C25 C26 1.391(8) . ? 
Cl1 O6 1.424(6) . ? 
Cl1 O8 1.425(6) . ? 
Cl1 O5 1.437(5) . ? 
Cl1 O7 1.455(6) . ? 

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 
C3 S1A C2 101.1(6) . . ? 
C2 S1B C3 105.2(16) . . ? 
C9 S2 C8 105.0(6) . . ? 
C19 S3 C26 90.8(3) . . ? 
C11 O1 C1 116.8(4) . . ? 
C5 O2 C4 112.7(9) . . ? 
C7 O3 C6 111.9(9) . . ? 
C12 O4 C10 118.9(5) . . ? 
C19 N C20 126.9(5) . . ? 
C19 N C21 111.0(5) . . ? 
C20 N C21 122.1(5) . . ? 
O1 C1 C2 106.1(5) . . ? 
C1 C2 S1B 106.8(7) . . ? 
C1 C2 S1A 106.6(5) . . ? 
C4 C3 S1B 115.8(11) . . ? 
C4 C3 S1A 114.3(8) . . ? 
O2 C4 C3 107.8(7) . . ? 
O2 C5 C6 108.4(9) . . ? 
O3 C6 C5 110.8(9) . . ? 
O3 C7 C8 111.3(9) . . ? 
C7 C8 S2 117.8(8) . . ? 
C10 C9 S2 115.3(7) . . ? 
O4 C10 C9 103.4(5) . . ? 
O1 C11 C16 125.6(5) . . ? 
O1 C11 C12 114.8(5) . . ? 
C16 C11 C12 119.5(5) . . ? 
O4 C12 C13 125.6(5) . . ? 
O4 C12 C11 114.5(5) . . ? 
C13 C12 C11 119.9(6) . . ? 
C12 C13 C14 120.5(6) . . ? 
C15 C14 C13 118.3(5) . . ? 
C15 C14 C17 119.3(5) . . ? 
C13 C14 C17 122.5(6) . . ? 
C14 C15 C16 121.2(6) . . ? 
C11 C16 C15 120.5(6) . . ? 
C18 C17 C14 126.7(6) . . ? 
C17 C18 C19 124.1(6) . . ? 
N C19 C18 121.5(5) . . ? 
N C19 S3 114.4(4) . . ? 
C18 C19 S3 124.0(4) . . ? 
C26 C21 C22 120.7(5) . . ? 
C26 C21 N 113.2(5) . . ? 
C22 C21 N 126.1(5) . . ? 
C23 C22 C21 116.4(5) . . ? 
C22 C23 C24 122.4(5) . . ? 
C25 C24 C23 120.8(5) . . ? 
C24 C25 C26 117.7(5) . . ? 
C21 C26 C25 121.9(5) . . ? 
C21 C26 S3 110.6(4) . . ? 
C25 C26 S3 127.5(4) . . ? 
O6 Cl1 O8 112.8(4) . . ? 
O6 Cl1 O5 110.8(3) . . ? 
O8 Cl1 O5 108.4(4) . . ? 
O6 Cl1 O7 108.2(4) . . ? 
O8 Cl1 O7 108.9(4) . . ? 
O5 Cl1 O7 107.6(4) . . ? 

_refine_diff_density_max    1.623 
_refine_diff_density_min   -0.647 
_refine_diff_density_rms    0.101