# Supplementary Material (ESI) for New Journal of Chemistry
# This journal is © The Royal Society of Chemistry and 
# The Centre National de la Recherche Scientifique, 2005


data_global
_journal_name_full               'New J.Chem.(Nouv.J.Chim.)'

_journal_coden_Cambridge         0440

_publ_contact_author_name        'Prof Marc Salle'
_publ_contact_author_address     
;
UMR CNRS 6501
Universit\'e d'Angers
UFR Sciences
2 Boulevard Lavoisier
Angers
Cedex
49045
FRANCE
;

_publ_contact_author_email       MARC.SALLE@UNIV-ANGERS.FR
_publ_contact_author_fax         (33)2.41.73.54.05
_publ_contact_author_phone       (33)2.41.73.54.39

_publ_section_title              
;
A calixarene-amide-tetrathiafulvalene assembly for the
electrochemical detection of anions
;

_publ_section_references         
;
Allen, F.H., Kennard, O. & Taylor, R. (1983).
Acc. Chem. Res. 16, 146-153.

Altomare, A., Cascarano, G., Giacovazzo, C. & Guagliardi, A.
(1993) J. Appl. Cryst. 26, 343-350.

Altomare, A. Burla, M. C., Camalli, M., Cascarano, G. L.,
Giacovazzo, C., Guagliardi, A., Moliterni, A. G. G., Polidori, G.
& Spagna, R. (1999) J. Appl. Cryst. 32, 115-119.

Blessing, R. H. (1995) Acta Cryst., A51, 33-38.

Blessing, R. H. (1987) Cryst. Rev. 1, 3-58.

Blessing, R. H. (1989) J. Appl. Cryst. 22, 396-397.

Beurskens, P.T., Beurskens, G., de Gelder, R.,
Garci\'ia-Granda, S., Gould, R.O., Israel, R. & Smits, J.M.M.
(1999) The DIRDIF-99 program system,
Technical Report of the Crystallography Laboratory,
University of Nijmegen, The Netherlands.

Cremer, D. & Pople, J.A. (1975). J. Am. Chem. Soc. 97, 1354-1358.

Enraf-Nonius (1994). CAD4Express Software. Enraf-Nonius, Delft,
The Netherlands.

Farrugia, L. J. (1997) ORTEP-3 for Windows, J. Appl. Cryst. 30, 565.

Farrugia, L. J. (1999) WinGX, J. Appl. Cryst. 32, 837-838.

Flack, H.D. (1983). Acta Cryst. A39, 876-881.

Harms, K. & Wocadlo, S. (1995) XCAD-4. Program for Processing CAD-4
Diffractometer Data. University of Marburg, Germany.

Johnson, C.K. (1965). ORTEP. Report ORNL-3794. Oak Ridge National
Laboratory, Tennessee, USA.

Lehman, M. S. and Larsen, F. K. (1974) Acta. Cryst. A30, 580

LePage, Y. (1987). J. Appl. Cryst. 20, 264-269.

North, A. C. T., Phillips, D. C. & Mathews, F. S. (1968) Acta Cryst,
A24, 351-359

Orpen, A. G., Brammer, L., Allen, F. H., Kennard, O., Watson, D. G.,
& Taylor, R. (1992). International Tables for Crystallography,
Volume C.

Sheldrick, G.M. (1993) SHELXL93. Program for crystal structure
refinement. University of G\"ottingen, Germany.

Sheldrick, G.M. (1997) SHELXL97. Program for crystal structure
refinement. University of G\"ottingen, Germany.

Sheldrick, G.M. (1985). SHELXS86. In Crystallographic Computing 3,
edited by G. M. Sheldrick, C. Kruger & R. Goddard, pp. 175-189.
Oxford University Press.

Sheldrick, G.M. (1997) SHELXS97. Program for Crystal Structure solution.
University of G\"ottingen, Germany.

Spek, A.L. (1990). Acta Cryst. A46, C34

Streltsov, V. A. & Zavodnik, V. E. (1989) Sov. Phys. Crystallogr.
34, 824-828

Streltsov, V. A. & Zavodnik, V. E. (1990) Sov. Phys. Crystallogr.
35, 281.

Walker, N. & Stuart, D. (1983). Acta Cryst., A39, 158 - 166.

Wilson, A.J.C. (1992) Ed. International Tables for Crystallography,
Volume C, Kluwer Academic Publishers, Dordrecht, The Netherlands.
;
_publ_section_figure_captions    
;
Figure 1. View of (I) (50% probability displacement ellipsoids)
;
loop_
_publ_author_name
'Marc Salle'
'Maria-Jesus Blesa'
'Franck Le Derf'
'Nicolas Mercier'
'Bang-Tun Zhao'

data_nm10a
_database_code_depnum_ccdc_archive 'CCDC 263773'

_audit_creation_date             2005-05-27T13:16:13-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#------------------ CHEMICAL INFORMATION ------------------------------------#

_chemical_formula_moiety         'C71 H86 C12 N2 O7 S16'
_chemical_formula_sum            'C71 H86 Cl2 N2 O7 S16'
_chemical_formula_weight         1663.28

#------------------ UNIT CELL INFORMATION -----------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/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                   23.106(3)
_cell_length_b                   12.3869(12)
_cell_length_c                   31.118(4)
_cell_angle_alpha                90
_cell_angle_beta                 108.952(14)
_cell_angle_gamma                90
_cell_volume                     8423.7(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    0
_cell_measurement_theta_min      0
_cell_measurement_theta_max      0

#------------------ CRYSTAL INFORMATION -------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3488
_exptl_absorpt_coefficient_mu    0.523
_exptl_absorpt_correction_type   none

#------------------ DATA COLLECTION INFORMATION -----------------------------#

_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_reflns_number            15875
_diffrn_reflns_av_R_equivalents  0.0836
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.78
_diffrn_reflns_theta_max         21
_diffrn_reflns_theta_full        21
_diffrn_measured_fraction_theta_max 0.702
_diffrn_measured_fraction_theta_full 0.702
_reflns_number_total             6357
_reflns_number_gt                4207
_reflns_threshold_expression     >2sigma(I)

#------------------ COMPUTER PROGRAMS USED ----------------------------------#

_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#------------------ REFINEMENT INFORMATION ----------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0611P)^2^+724.3876P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_hydrogen_treatment    constrained
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_coef       0.0030(5)
_refine_ls_number_reflns         6357
_refine_ls_number_parameters     474
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2719
_refine_ls_R_factor_gt           0.2311
_refine_ls_wR_factor_ref         0.4906
_refine_ls_wR_factor_gt          0.4728
_refine_ls_goodness_of_fit_ref   1.09
_refine_ls_restrained_S_all      1.09
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_diff_density_max         1.56
_refine_diff_density_min         -0.954
_refine_diff_density_rms         0.171

#------------------ ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS --------#

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 0 '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 0.006 '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'

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_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
_atom_site_disorder_assembly
C5 C 0.169(2) 0.111(4) 0.2708(17) 0.091(15) Uiso 1 d . . .
C6 C 0.1317(16) 0.142(3) 0.2371(15) 0.064(11) Uiso 1 d . . .
C44 C 0.4585(18) -0.605(4) 0.1680(16) 0.093(15) Uiso 1 d . . .
H44A H 0.4677 -0.5292 0.1772 0.139 Uiso 1 calc R . .
H44B H 0.4966 -0.6461 0.1761 0.139 Uiso 1 calc R . .
H44C H 0.4316 -0.635 0.1836 0.139 Uiso 1 calc R . .
C46 C 0.342(2) -0.528(4) 0.3374(18) 0.123(19) Uiso 1 d . . .
H46A H 0.3021 -0.5094 0.3406 0.184 Uiso 1 calc R . .
H46B H 0.3719 -0.5392 0.3675 0.184 Uiso 1 calc R . .
H46C H 0.3376 -0.5937 0.3193 0.184 Uiso 1 calc R . .
C47 C 0.372(2) -0.340(4) 0.3422(18) 0.121(19) Uiso 1 d . . .
H47A H 0.3347 -0.3252 0.35 0.181 Uiso 1 calc R . .
H47B H 0.3805 -0.2787 0.3255 0.181 Uiso 1 calc R . .
H47C H 0.4063 -0.3515 0.3701 0.181 Uiso 1 calc R . .
C48 C 0.419(2) -0.453(5) 0.3069(19) 0.14(2) Uiso 1 d . . .
H48A H 0.4149 -0.5111 0.2846 0.208 Uiso 1 calc R . .
H48B H 0.4499 -0.4737 0.3357 0.208 Uiso 1 calc R . .
H48C H 0.4316 -0.3865 0.2956 0.208 Uiso 1 calc R . .
C50 C 0.3901(16) 0.053(3) 0.2935(14) 0.075(12) Uiso 1 d . . .
H50A H 0.3552 0.0705 0.3036 0.112 Uiso 1 calc R . .
H50B H 0.4258 0.0948 0.311 0.112 Uiso 1 calc R . .
H50C H 0.3993 -0.0245 0.2983 0.112 Uiso 1 calc R . .
C51 C 0.424(2) 0.069(4) 0.2298(17) 0.112(18) Uiso 1 d . . .
H51A H 0.4119 0.0915 0.198 0.168 Uiso 1 calc R . .
H51B H 0.4376 -0.0067 0.2323 0.168 Uiso 1 calc R . .
H51C H 0.4576 0.1144 0.2481 0.168 Uiso 1 calc R . .
C52 C 0.357(2) 0.215(4) 0.2392(17) 0.109(17) Uiso 1 d . . .
H52A H 0.3229 0.2298 0.2505 0.163 Uiso 1 calc R . .
H52B H 0.3454 0.235 0.2071 0.163 Uiso 1 calc R . .
H52C H 0.3928 0.2574 0.2567 0.163 Uiso 1 calc R . .
C56 C 0.448(3) 0.025(5) 0.055(2) 0.16(2) Uiso 1 d . . .
H56A H 0.4634 -0.0056 0.0853 0.237 Uiso 1 calc R . .
H56B H 0.4221 0.0876 0.0547 0.237 Uiso 1 calc R . .
H56C H 0.4822 0.0466 0.0447 0.237 Uiso 1 calc R . .
C57 C 0.0038(11) -0.398(2) 0.1161(10) 0.028(7) Uiso 1 d . . .
H57A H 0.0477 -0.4118 0.1323 0.034 Uiso 1 calc R . .
H57B H -0.0118 -0.4571 0.0941 0.034 Uiso 1 calc R . .
C58 C -0.0020(19) -0.294(4) 0.0908(16) 0.082(13) Uiso 1 d . . .
C59 C 0.0503(13) -0.121(3) 0.0860(12) 0.049(9) Uiso 1 d . . .
H59A H 0.0115 -0.0823 0.0828 0.058 Uiso 1 calc R . .
H59B H 0.0559 -0.1254 0.0559 0.058 Uiso 1 calc R . .
C60 C 0.1033(14) -0.064(3) 0.1194(14) 0.064(11) Uiso 1 d . . .
H60A H 0.1053 0.0114 0.1098 0.077 Uiso 1 calc R . .
H60B H 0.098 -0.0637 0.1497 0.077 Uiso 1 calc R . .
C61 C 0.1371(13) -0.507(3) 0.0393(12) 0.049(9) Uiso 1 d . . .
H61A H 0.1307 -0.5762 0.0532 0.058 Uiso 1 calc R . .
H61B H 0.1535 -0.5242 0.0143 0.058 Uiso 1 calc R . .
C62 C 0.0786(14) -0.451(3) 0.0208(13) 0.058(10) Uiso 1 d . . .
H62A H 0.0513 -0.4929 -0.0049 0.069 Uiso 1 calc R . .
H62B H 0.0587 -0.4457 0.0445 0.069 Uiso 1 calc R . .
C63 C 0.0452(18) -0.308(3) -0.0235(15) 0.068(12) Uiso 1 d . . .
C64 C 0.0516(15) -0.186(3) -0.0346(12) 0.053(10) Uiso 1 d . . .
H64A H 0.0928 -0.162 -0.0156 0.064 Uiso 1 calc R . .
H64B H 0.0216 -0.1449 -0.0245 0.064 Uiso 1 calc R . .
C65 C 0.1483(14) -0.468(3) 0.2763(13) 0.062(11) Uiso 1 d . . .
H65A H 0.1646 -0.5393 0.2881 0.094 Uiso 1 calc R . .
H65B H 0.161 -0.4149 0.3009 0.094 Uiso 1 calc R . .
H65C H 0.1642 -0.4471 0.2519 0.094 Uiso 1 calc R . .
C66 C 0.204(2) 0.268(4) 0.3375(18) 0.118(18) Uiso 1 d . . .
H66A H 0.2378 0.3062 0.3603 0.177 Uiso 1 calc R . .
H66B H 0.1803 0.2276 0.3527 0.177 Uiso 1 calc R . .
H66C H 0.178 0.3212 0.3168 0.177 Uiso 1 calc R . .
C67 C 0.075(2) 0.308(4) 0.1789(18) 0.125(19) Uiso 1 d . . .
H67A H 0.0766 0.3772 0.1642 0.188 Uiso 1 calc R . .
H67B H 0.0527 0.3178 0.2009 0.188 Uiso 1 calc R . .
H67C H 0.0527 0.2553 0.1559 0.188 Uiso 1 calc R . .
C68 C 0.405(2) -0.675(4) -0.0858(17) 0.104(16) Uiso 1 d . . .
H68A H 0.4473 -0.7016 -0.0792 0.156 Uiso 1 calc R . .
H68B H 0.3904 -0.6471 -0.117 0.156 Uiso 1 calc R . .
H68C H 0.3789 -0.7345 -0.0828 0.156 Uiso 1 calc R . .
C69 C 0.2451(18) -0.711(4) 0.0052(15) 0.089(14) Uiso 1 d . . .
H69A H 0.2473 -0.7791 0.0219 0.134 Uiso 1 calc R . .
H69B H 0.2024 -0.6961 -0.0126 0.134 Uiso 1 calc R . .
H69C H 0.2613 -0.6523 0.0267 0.134 Uiso 1 calc R . .
C70 C 0.1984(10) 0.008(2) -0.0753(9) 0.017(7) Uiso 1 d . . .
H70A H 0.2127 0.0822 -0.0678 0.025 Uiso 1 calc R . .
H70B H 0.2286 -0.0324 -0.0849 0.025 Uiso 1 calc R . .
H70C H 0.193 -0.0267 -0.0486 0.025 Uiso 1 calc R . .
C71 C 0.3908(14) 0.776(3) 0.1437(13) 0.062(11) Uiso 1 d . . .
H10A H 0.3765 0.7325 0.1154 0.074 Uiso 1 calc R . .
H10B H 0.3741 0.8495 0.1369 0.074 Uiso 1 calc R . .
N1 N 0.0506(11) -0.230(2) 0.1061(10) 0.049(8) Uiso 1 d . . .
N2 N 0.0870(12) -0.346(2) 0.0057(11) 0.054(8) Uiso 1 d . . .
O5 O -0.0523(12) -0.265(2) 0.0640(10) 0.086(9) Uiso 1 d . . .
O6 O 0.0006(12) -0.356(2) -0.0507(10) 0.084(9) Uiso 1 d . . .
O7 O 0.0817(13) 0.112(3) 0.0137(11) 0.104(10) Uiso 1 d . . .
S8 S 0.2347(5) 0.1802(11) 0.3068(6) 0.116(6) Uani 1 d . . .
S16 S 0.4040(5) -0.5697(15) -0.0469(5) 0.128(6) Uani 1 d . . .
Cl1 Cl 0.4683(7) 0.7796(15) 0.1632(6) 0.151(6) Uiso 1 d . . .
Cl2 Cl 0.3649(8) 0.7153(16) 0.1866(7) 0.166(7) Uiso 1 d . . .
C1 C 0.0480(15) -0.338(3) 0.2372(13) 0.056(10) Uiso 1 d . . .
C2 C 0.0050(13) -0.301(3) 0.2002(12) 0.040(9) Uiso 1 d . . .
C3 C 0.0560(10) -0.128(2) 0.2381(9) 0.014(6) Uiso 1 d . . .
C4 C 0.0855(13) -0.028(3) 0.2483(13) 0.048(9) Uiso 1 d . . .
C7 C 0.1088(18) -0.194(4) -0.0998(16) 0.084(14) Uiso 1 d . . .
C8 C 0.1557(17) -0.139(4) -0.1040(15) 0.075(12) Uiso 1 d . . .
C9 C 0.1920(14) -0.341(3) -0.1026(12) 0.049(9) Uiso 1 d . . .
C10 C 0.2293(13) -0.424(3) -0.0941(12) 0.044(9) Uiso 1 d . . .
C11 C 0.2802(15) -0.605(3) -0.0582(14) 0.063(11) Uiso 1 d . . .
C12 C 0.3241(15) -0.538(3) -0.0657(14) 0.063(11) Uiso 1 d . . .
C13 C 0.2342(13) -0.559(3) 0.1584(11) 0.043(9) Uiso 1 d . . .
H13A H 0.1895 -0.569 0.1439 0.052 Uiso 1 calc R . .
H13B H 0.2504 -0.6264 0.1752 0.052 Uiso 1 calc R . .
C14 C 0.2636(13) -0.545(3) 0.1200(12) 0.042(9) Uiso 1 d . . .
C15 C 0.3267(16) -0.579(3) 0.1330(15) 0.072(12) Uiso 1 d . . .
H15 H 0.3445 -0.6201 0.1598 0.086 Uiso 1 calc R . .
C16 C 0.3615(14) -0.550(3) 0.1045(13) 0.048(9) Uiso 1 d . . .
C17 C 0.3346(17) -0.478(3) 0.0684(15) 0.076(13) Uiso 1 d . . .
H17 H 0.3591 -0.452 0.0513 0.091 Uiso 1 calc R . .
C18 C 0.2733(12) -0.441(3) 0.0561(12) 0.038(8) Uiso 1 d . . .
C19 C 0.2434(13) -0.464(3) 0.0859(12) 0.038(8) Uiso 1 d . . .
C20 C 0.2541(12) -0.355(3) 0.0177(11) 0.038(8) Uiso 1 d . . .
H20A H 0.2689 -0.379 -0.0072 0.045 Uiso 1 calc R . .
H20B H 0.2088 -0.3535 0.0055 0.045 Uiso 1 calc R . .
C21 C 0.2766(12) -0.238(3) 0.0303(11) 0.036(8) Uiso 1 d . . .
C22 C 0.2478(11) -0.182(2) 0.0495(10) 0.026(7) Uiso 1 d . . .
C23 C 0.2658(12) -0.076(3) 0.0619(12) 0.040(9) Uiso 1 d . . .
C24 C 0.3205(14) -0.033(3) 0.0527(13) 0.060(11) Uiso 1 d . . .
H24 H 0.3355 0.0376 0.0618 0.072 Uiso 1 calc R . .
C25 C 0.3494(12) -0.104(3) 0.0295(11) 0.035(8) Uiso 1 d . . .
C26 C 0.3283(13) -0.211(3) 0.0231(11) 0.042(9) Uiso 1 d . . .
H26 H 0.351 -0.2648 0.0135 0.051 Uiso 1 calc R . .
C27 C 0.2324(14) 0.009(3) 0.0837(12) 0.053(10) Uiso 1 d . . .
H27A H 0.2438 0.0831 0.0778 0.063 Uiso 1 calc R . .
H27B H 0.1875 0.0013 0.0698 0.063 Uiso 1 calc R . .
C28 C 0.2501(12) -0.010(3) 0.1331(12) 0.036(8) Uiso 1 d . . .
C29 C 0.2995(15) 0.044(3) 0.1636(15) 0.063(11) Uiso 1 d . . .
H29 H 0.3209 0.0962 0.1524 0.076 Uiso 1 calc R . .
C30 C 0.3175(15) 0.024(3) 0.2077(15) 0.060(11) Uiso 1 d . . .
C31 C 0.2835(14) -0.056(3) 0.2265(13) 0.053(10) Uiso 1 d . . .
H31 H 0.2979 -0.0753 0.2578 0.064 Uiso 1 calc R . .
C32 C 0.2288(15) -0.103(3) 0.1964(15) 0.060(11) Uiso 1 d . . .
C33 C 0.2124(13) -0.076(3) 0.1512(13) 0.042(9) Uiso 1 d . . .
C34 C 0.1965(17) -0.182(3) 0.2145(15) 0.074(12) Uiso 1 d . . .
H34A H 0.1536 -0.1857 0.1939 0.089 Uiso 1 calc R . .
H34B H 0.1955 -0.1561 0.2443 0.089 Uiso 1 calc R . .
C35 C 0.2222(16) -0.297(3) 0.2209(15) 0.068(12) Uiso 1 d . . .
C36 C 0.2718(16) -0.308(3) 0.2573(14) 0.070(12) Uiso 1 d . . .
H36 H 0.2869 -0.2483 0.2767 0.084 Uiso 1 calc R . .
C37 C 0.3064(14) -0.424(3) 0.2687(13) 0.051(10) Uiso 1 d . . .
C38 C 0.2906(14) -0.490(3) 0.2339(13) 0.056(10) Uiso 1 d . . .
H38 H 0.3125 -0.5564 0.2377 0.067 Uiso 1 calc R . .
C39 C 0.2435(14) -0.474(3) 0.1902(13) 0.050(10) Uiso 1 d . . .
C40 C 0.2145(12) -0.378(3) 0.1877(11) 0.034(8) Uiso 1 d . . .
C41 C 0.428(2) -0.610(4) 0.1189(19) 0.102(16) Uiso 1 d . . .
C42 C 0.418(2) -0.715(4) 0.0994(18) 0.117(18) Uiso 1 d . . .
H42A H 0.3987 -0.7085 0.0664 0.176 Uiso 1 calc R . .
H42B H 0.3902 -0.7546 0.112 0.176 Uiso 1 calc R . .
H42C H 0.4566 -0.753 0.1064 0.176 Uiso 1 calc R . .
C43 C 0.465(2) -0.526(4) 0.0965(18) 0.125(19) Uiso 1 d . . .
H43A H 0.4691 -0.456 0.1119 0.187 Uiso 1 calc R . .
H43B H 0.4423 -0.5166 0.0641 0.187 Uiso 1 calc R . .
H43C H 0.5057 -0.555 0.1 0.187 Uiso 1 calc R . .
C45 C 0.3624(14) -0.437(3) 0.3140(13) 0.053(10) Uiso 1 d . . .
C49 C 0.3750(12) 0.078(3) 0.2453(11) 0.033(8) Uiso 1 d . . .
C53 C 0.4072(15) -0.066(3) 0.0199(14) 0.063(11) Uiso 1 d . . .
C54 C 0.442(2) -0.167(5) 0.014(2) 0.14(2) Uiso 1 d . . .
H54A H 0.461 -0.2022 0.0431 0.217 Uiso 1 calc R . .
H54B H 0.4742 -0.146 0.0009 0.217 Uiso 1 calc R . .
H54C H 0.4139 -0.2173 -0.0072 0.217 Uiso 1 calc R . .
C55 C 0.3855(17) -0.013(4) -0.0227(15) 0.083(13) Uiso 1 d . . .
H55A H 0.4203 0.0159 -0.0305 0.125 Uiso 1 calc R . .
H55B H 0.3583 0.0462 -0.0209 0.125 Uiso 1 calc R . .
H55C H 0.363 -0.0645 -0.0461 0.125 Uiso 1 calc R . .
O1 O 0.1586(8) -0.1197(17) 0.1217(8) 0.042(6) Uiso 1 d . . .
O2 O 0.1906(8) -0.2119(18) 0.0548(8) 0.049(6) Uiso 1 d . . .
H2 H 0.1782 -0.1617 0.0677 0.073 Uiso 1 calc R . .
O3 O 0.1811(10) -0.442(2) 0.0732(9) 0.062(7) Uiso 1 d . . .
O4 O 0.1668(8) -0.3507(17) 0.1503(7) 0.043(6) Uiso 1 d . . .
H4 H 0.1588 -0.4024 0.1318 0.064 Uiso 1 calc R . .
S1 S 0.0809(4) -0.2364(9) 0.2776(4) 0.057(3) Uani 1 d . . .
S2 S -0.0081(4) -0.1695(9) 0.1918(4) 0.066(4) Uani 1 d . . .
S3 S 0.0583(5) 0.0766(10) 0.2092(4) 0.076(4) Uani 1 d . . .
S4 S 0.1456(4) -0.0048(8) 0.2932(4) 0.063(3) Uani 1 d . . .
S5 S -0.0371(4) -0.3990(10) 0.1569(4) 0.070(4) Uani 1 d . . .
S6 S 0.0696(5) -0.4741(10) 0.2554(5) 0.087(4) Uani 1 d . . .
S7 S 0.1430(7) 0.2650(12) 0.2049(7) 0.147(8) Uani 1 d . . .
S9 S 0.1161(4) -0.3374(7) -0.1026(4) 0.055(3) Uani 1 d . . .
S10 S 0.2183(5) -0.2060(8) -0.1120(4) 0.066(3) Uani 1 d . . .
S11 S 0.2047(4) -0.5487(7) -0.0833(4) 0.057(3) Uani 1 d . . .
S12 S 0.3039(4) -0.4161(8) -0.0962(4) 0.068(4) Uani 1 d . . .
S13 S 0.2907(5) -0.7234(10) -0.0331(6) 0.112(6) Uani 1 d . . .
S14 S 0.0417(7) -0.1473(9) -0.0915(6) 0.103(5) Uani 1 d . . .
S15 S 0.1466(8) 0.0089(12) -0.1081(8) 0.173(9) 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
S8 0.060(7) 0.089(10) 0.191(17) 0.023(11) 0.028(8) -0.012(6)
S16 0.046(6) 0.204(18) 0.141(14) 0.013(13) 0.040(7) 0.023(8)
S1 0.061(6) 0.067(8) 0.045(8) 0.006(7) 0.020(5) -0.003(5)
S2 0.049(5) 0.072(8) 0.081(10) -0.009(7) 0.026(5) 0.027(5)
S3 0.082(7) 0.071(9) 0.086(11) 0.018(8) 0.041(7) 0.033(6)
S4 0.064(6) 0.057(7) 0.091(10) 0.003(7) 0.054(6) 0.000(5)
S5 0.049(5) 0.096(9) 0.079(9) -0.019(8) 0.039(6) -0.029(6)
S6 0.066(6) 0.065(8) 0.128(13) 0.034(9) 0.028(7) -0.019(6)
S7 0.124(11) 0.083(11) 0.27(2) 0.074(14) 0.111(14) 0.015(9)
S9 0.076(6) 0.020(6) 0.068(9) 0.003(6) 0.023(5) 0.008(4)
S10 0.103(8) 0.037(7) 0.070(10) 0.017(7) 0.045(7) -0.009(6)
S11 0.043(5) 0.016(6) 0.110(10) -0.005(6) 0.022(5) -0.010(4)
S12 0.068(6) 0.050(7) 0.099(11) 0.010(7) 0.043(6) -0.001(5)
S13 0.080(7) 0.065(9) 0.203(17) 0.097(10) 0.063(9) 0.049(6)
S14 0.167(12) 0.031(7) 0.152(15) 0.004(9) 0.108(11) 0.028(7)
S15 0.139(14) 0.059(10) 0.30(3) -0.003(14) 0.045(15) 0.000(9)

#------------------ MOLECULAR GEOMETRY --------------------------------------#

_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
C5 C6 1.18(5) . ?
C5 S4 1.75(5) . ?
C5 S8 1.79(5) . ?
C6 S3 1.82(4) . ?
C6 S7 1.89(4) . ?
C44 C41 1.46(6) . ?
C46 C45 1.50(6) . ?
C47 C45 1.46(5) . ?
C48 C45 1.41(5) . ?
C50 C49 1.46(4) . ?
C51 C49 1.37(5) . ?
C52 C49 1.74(5) . ?
C56 C53 1.63(6) . ?
C57 C58 1.49(5) . ?
C57 S5 1.81(3) . ?
C58 O5 1.25(4) . ?
C58 N1 1.40(5) . ?
C59 N1 1.49(4) . ?
C59 C60 1.49(4) . ?
C60 O1 1.43(4) . ?
C61 O3 1.45(4) . ?
C61 C62 1.46(4) . ?
C62 N2 1.42(4) . ?
C63 N2 1.19(4) . ?
C63 O6 1.25(4) . ?
C63 C64 1.57(5) . ?
C64 S14 1.78(4) . ?
C65 S6 1.72(3) . ?
C66 S8 1.74(5) . ?
C67 S7 1.62(5) . ?
C68 S16 1.79(5) . ?
C69 S13 1.83(4) . ?
C70 S15 1.30(3) . ?
C71 Cl1 1.69(3) . ?
C71 Cl2 1.79(4) . ?
S16 C12 1.79(3) . ?
C1 C2 1.34(4) . ?
C1 S1 1.77(4) . ?
C1 S6 1.79(4) . ?
C2 S2 1.66(3) . ?
C2 S5 1.84(3) . ?
C3 C4 1.40(4) . ?
C3 S2 1.77(3) . ?
C3 S1 1.78(3) . ?
C4 S4 1.64(4) . ?
C4 S3 1.75(4) . ?
C7 C8 1.33(5) . ?
C7 S14 1.75(4) . ?
C7 S9 1.79(5) . ?
C8 S10 1.76(4) . ?
C8 S15 1.84(5) . ?
C9 C10 1.32(4) . ?
C9 S9 1.75(3) . ?
C9 S10 1.84(4) . ?
C10 S11 1.71(3) . ?
C10 S12 1.75(3) . ?
C11 C12 1.39(5) . ?
C11 S13 1.64(4) . ?
C11 S11 1.80(4) . ?
C12 S12 1.76(4) . ?
C13 C39 1.41(4) . ?
C13 C14 1.57(4) . ?
C14 C19 1.42(4) . ?
C14 C15 1.44(4) . ?
C15 C16 1.42(5) . ?
C16 C17 1.41(5) . ?
C16 C41 1.63(5) . ?
C17 C18 1.42(4) . ?
C18 C19 1.35(4) . ?
C18 C20 1.56(4) . ?
C19 O3 1.39(3) . ?
C20 C21 1.54(4) . ?
C21 C22 1.24(4) . ?
C21 C26 1.33(4) . ?
C22 C23 1.39(4) . ?
C22 O2 1.43(3) . ?
C23 C24 1.48(4) . ?
C23 C27 1.58(4) . ?
C24 C25 1.43(4) . ?
C25 C26 1.41(4) . ?
C25 C53 1.53(4) . ?
C27 C28 1.47(4) . ?
C28 C29 1.39(5) . ?
C28 C33 1.44(4) . ?
C29 C30 1.32(5) . ?
C30 C31 1.50(5) . ?
C30 C49 1.60(5) . ?
C31 C32 1.43(5) . ?
C32 C33 1.38(5) . ?
C32 C34 1.45(5) . ?
C33 O1 1.40(4) . ?
C34 C35 1.53(5) . ?
C35 C36 1.33(5) . ?
C35 C40 1.41(5) . ?
C36 C37 1.63(5) . ?
C37 C38 1.31(4) . ?
C37 C45 1.58(5) . ?
C38 C39 1.45(5) . ?
C39 C40 1.36(4) . ?
C40 O4 1.36(3) . ?
C41 C42 1.42(6) . ?
C41 C43 1.64(6) . ?
C53 C55 1.42(5) . ?
C53 C54 1.53(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
C6 C5 S4 113(4) . . ?
C6 C5 S8 128(4) . . ?
S4 C5 S8 117(3) . . ?
C5 C6 S3 125(4) . . ?
C5 C6 S7 123(4) . . ?
S3 C6 S7 112(2) . . ?
C58 C57 S5 114(2) . . ?
O5 C58 N1 125(4) . . ?
O5 C58 C57 121(4) . . ?
N1 C58 C57 113(3) . . ?
N1 C59 C60 104(3) . . ?
O1 C60 C59 109(3) . . ?
O3 C61 C62 111(3) . . ?
N2 C62 C61 111(3) . . ?
N2 C63 O6 128(4) . . ?
N2 C63 C64 116(4) . . ?
O6 C63 C64 115(4) . . ?
C63 C64 S14 119(3) . . ?
Cl1 C71 Cl2 108(2) . . ?
C58 N1 C59 119(3) . . ?
C63 N2 C62 117(3) . . ?
C66 S8 C5 103(2) . . ?
C68 S16 C12 100(2) . . ?
C2 C1 S1 113(3) . . ?
C2 C1 S6 131(3) . . ?
S1 C1 S6 116(2) . . ?
C1 C2 S2 121(3) . . ?
C1 C2 S5 118(3) . . ?
S2 C2 S5 120(2) . . ?
C4 C3 S2 131(2) . . ?
C4 C3 S1 119(2) . . ?
S2 C3 S1 109.8(14) . . ?
C3 C4 S4 124(3) . . ?
C3 C4 S3 117(2) . . ?
S4 C4 S3 119(2) . . ?
C8 C7 S14 130(4) . . ?
C8 C7 S9 114(3) . . ?
S14 C7 S9 116(2) . . ?
C7 C8 S10 120(4) . . ?
C7 C8 S15 116(3) . . ?
S10 C8 S15 123(2) . . ?
C10 C9 S9 128(3) . . ?
C10 C9 S10 121(2) . . ?
S9 C9 S10 111.0(19) . . ?
C9 C10 S11 120(2) . . ?
C9 C10 S12 123(3) . . ?
S11 C10 S12 117.0(19) . . ?
C12 C11 S13 128(3) . . ?
C12 C11 S11 111(3) . . ?
S13 C11 S11 122(2) . . ?
C11 C12 S12 122(3) . . ?
C11 C12 S16 123(3) . . ?
S12 C12 S16 115(2) . . ?
C39 C13 C14 117(3) . . ?
C19 C14 C15 118(3) . . ?
C19 C14 C13 122(3) . . ?
C15 C14 C13 114(3) . . ?
C16 C15 C14 118(4) . . ?
C17 C16 C15 118(3) . . ?
C17 C16 C41 130(3) . . ?
C15 C16 C41 113(4) . . ?
C16 C17 C18 124(4) . . ?
C19 C18 C17 116(3) . . ?
C19 C18 C20 126(3) . . ?
C17 C18 C20 116(3) . . ?
C18 C19 O3 118(3) . . ?
C18 C19 C14 123(3) . . ?
O3 C19 C14 114(3) . . ?
C21 C20 C18 117(3) . . ?
C22 C21 C26 126(3) . . ?
C22 C21 C20 117(3) . . ?
C26 C21 C20 116(3) . . ?
C21 C22 C23 120(3) . . ?
C21 C22 O2 124(3) . . ?
C23 C22 O2 115(2) . . ?
C22 C23 C24 119(3) . . ?
C22 C23 C27 127(3) . . ?
C24 C23 C27 114(3) . . ?
C25 C24 C23 116(3) . . ?
C26 C25 C24 117(3) . . ?
C26 C25 C53 123(3) . . ?
C24 C25 C53 119(3) . . ?
C21 C26 C25 120(3) . . ?
C28 C27 C23 109(3) . . ?
C29 C28 C33 118(4) . . ?
C29 C28 C27 122(3) . . ?
C33 C28 C27 120(3) . . ?
C30 C29 C28 122(4) . . ?
C29 C30 C31 120(4) . . ?
C29 C30 C49 126(3) . . ?
C31 C30 C49 114(3) . . ?
C32 C31 C30 119(4) . . ?
C33 C32 C31 117(3) . . ?
C33 C32 C34 124(4) . . ?
C31 C32 C34 119(4) . . ?
C32 C33 O1 118(3) . . ?
C32 C33 C28 123(3) . . ?
O1 C33 C28 119(3) . . ?
C32 C34 C35 117(3) . . ?
C36 C35 C40 115(4) . . ?
C36 C35 C34 113(4) . . ?
C40 C35 C34 128(4) . . ?
C35 C36 C37 120(4) . . ?
C38 C37 C45 127(3) . . ?
C38 C37 C36 113(3) . . ?
C45 C37 C36 119(3) . . ?
C37 C38 C39 128(4) . . ?
C40 C39 C13 131(3) . . ?
C40 C39 C38 112(3) . . ?
C13 C39 C38 117(3) . . ?
C39 C40 O4 121(3) . . ?
C39 C40 C35 130(3) . . ?
O4 C40 C35 109(3) . . ?
C42 C41 C44 116(5) . . ?
C42 C41 C43 116(5) . . ?
C44 C41 C43 106(4) . . ?
C42 C41 C16 107(4) . . ?
C44 C41 C16 111(4) . . ?
C43 C41 C16 100(4) . . ?
C48 C45 C47 104(4) . . ?
C48 C45 C46 115(4) . . ?
C47 C45 C46 109(4) . . ?
C48 C45 C37 114(4) . . ?
C47 C45 C37 112(3) . . ?
C46 C45 C37 102(3) . . ?
C51 C49 C50 113(3) . . ?
C51 C49 C30 107(3) . . ?
C50 C49 C30 122(3) . . ?
C51 C49 C52 104(3) . . ?
C50 C49 C52 107(3) . . ?
C30 C49 C52 102(3) . . ?
C55 C53 C25 105(3) . . ?
C55 C53 C54 107(4) . . ?
C25 C53 C54 108(3) . . ?
C55 C53 C56 105(4) . . ?
C25 C53 C56 116(3) . . ?
C54 C53 C56 116(4) . . ?
C33 O1 C60 116(3) . . ?
C19 O3 C61 121(2) . . ?
C1 S1 C3 94.6(16) . . ?
C2 S2 C3 95.4(15) . . ?
C4 S3 C6 85.9(18) . . ?
C4 S4 C5 95(2) . . ?
C57 S5 C2 103.6(14) . . ?
C65 S6 C1 103.3(17) . . ?
C67 S7 C6 105(2) . . ?
C9 S9 C7 97.9(18) . . ?
C8 S10 C9 94.6(18) . . ?
C10 S11 C11 95.5(16) . . ?
C10 S12 C12 91.2(16) . . ?
C11 S13 C69 102(2) . . ?
C7 S14 C64 103(2) . . ?
C70 S15 C8 83(2) . . ?