# 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_adalip 

_database_code_CSD	181550


_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
N-(1-adamantyl)lipoamide-HCl-Chloroform (2:1:2)
; 

_journal_coden_Cambridge      440

loop_
_publ_author_name
_publ_author_address
'Wilhelm, Michaela'
;     
Department of Chemistry
University of Oldenburg
Carl-von-Ossietzky-Str. 9-11
D-26129 Oldenburg
Germany
;
'Koch, Rainer'
;     
Department of Chemistry
University of Oldenburg
Carl-von-Ossietzky-Str. 9-11
D-26129 Oldenburg
Germany
;
'Strasdeit, Henry'
;     
Department of Chemistry
University of Oldenburg
Carl-von-Ossietzky-Str. 9-11
D-26129 Oldenburg
Germany
;

_publ_contact_author_name     	'Prof Henry Strasdeit'  
_publ_contact_author_address 
;
Department of Chemistry
University of Oldenburg
PO Box 2503
Oldenburg
26111
GERMANY
;

_publ_contact_author_phone        '049 441 7983677'
_publ_contact_author_fax          '049 441 7983329'
_publ_contact_author_email        henry.strasdeit@uni-oldenburg.de

_publ_requested_journal           'New Journal of Chemistry'

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

_publ_section_title
;
Coordination chemistry of lipoic acid and related compounds. Part 4.
Experimental and theoretical studies on the 1:2 proton complex of N-(1-
adamantyl)lipoamide
;

# The loop structure below should contain the names and addresses of all
# authors, in the required order of publication. Repeat as necessary.



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


_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
'C38 H61 Cl7 N2 O2 S4' 
_chemical_formula_weight          954.28 

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    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                    12.9150(10) 
_cell_length_b                    19.7570(10) 
_cell_length_c                    19.0100(10) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  102.340(10) 
_cell_angle_gamma                 90.00 
_cell_volume                      4738.6(5) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     193(2) 
_cell_measurement_reflns_used     ? 
_cell_measurement_theta_min       ? 
_cell_measurement_theta_max       ? 

_exptl_crystal_description        'irregular shape' 
_exptl_crystal_colour             colourless
_exptl_crystal_size_max           0.55 
_exptl_crystal_size_mid           0.45 
_exptl_crystal_size_min           0.23 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.338 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              2008 
_exptl_absorpt_coefficient_mu     0.629 
_exptl_absorpt_correction_type    numerical
_exptl_absorpt_correction_T_min   0.7235 
_exptl_absorpt_correction_T_max   0.8688 
_exptl_absorpt_process_details    ? 

_exptl_special_details 
; 
? 
; 

_diffrn_ambient_temperature       193(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_type   'STOE IPDS'
_diffrn_measurement_method        ? 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             34786 
_diffrn_reflns_av_R_equivalents   0.0812 
_diffrn_reflns_av_sigmaI/netI     0.0837 
_diffrn_reflns_limit_h_min        -15 
_diffrn_reflns_limit_h_max        15 
_diffrn_reflns_limit_k_min        -24 
_diffrn_reflns_limit_k_max        24 
_diffrn_reflns_limit_l_min        -22 
_diffrn_reflns_limit_l_max        22 
_diffrn_reflns_theta_min          2.03 
_diffrn_reflns_theta_max          25.98 
_reflns_number_total              8750 
_reflns_number_gt                 4362 
_reflns_threshold_expression      >2sigma(I) 

_computing_data_collection        'IPDS (STOE, 1997)'
_computing_cell_refinement        'IPDS (STOE, 1997)'
_computing_data_reduction         'XRED (STOE, 1997)'
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     'DIAMOND 2.1 (CRYSTAL IMPACT, 1999)'
_computing_publication_material   'SHELXL-97 (Sheldrick, 1997)'

_refine_special_details 
; 
Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and 
goodness 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 threshold expression of 
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) 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  
_refine_ls_weighting_details 
'calc w=1/[\s^2^(Fo^2^)+(0.1362P)^2^+0.0000P] 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     mixed 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          8750 
_refine_ls_number_parameters      581 
_refine_ls_number_restraints      16 
_refine_ls_R_factor_all           0.1394 
_refine_ls_R_factor_gt            0.0730 
_refine_ls_wR_factor_ref          0.2259 
_refine_ls_wR_factor_gt           0.1897 
_refine_ls_goodness_of_fit_ref    0.920 
_refine_ls_restrained_S_all       0.930 
_refine_ls_shift/su_max           0.000 
_refine_ls_shift/su_mean          0.000 

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_symmetry_multiplicity 
_atom_site_calc_flag 
_atom_site_refinement_flags 
_atom_site_disorder_assembly 
_atom_site_disorder_group 
S1A S 0.1560(2) 0.71601(11) 0.36083(15) 0.0955(7) Uani 0.85 1 d P A 1 
S1B S 0.1127(14) 0.7023(9) 0.2901(11) 0.122(5) Uiso 0.15 1 d P A 2 
S2 S 0.24910(14) 0.68410(7) 0.29508(12) 0.0868(6) Uani 1 1 d . . . 
O1 O 0.6095(2) 0.38383(13) 0.26687(19) 0.0487(8) Uani 1 1 d D A . 
H12 H 0.5198(16) 0.377(2) 0.231(2) 0.058 Uiso 1 1 d D A . 
N1 N 0.7253(2) 0.46406(15) 0.3169(2) 0.0349(8) Uani 1 1 d . A . 
H1N H 0.7362 0.5078 0.3231 0.042 Uiso 1 1 calc R A . 
C1 C 0.0588(5) 0.6533(4) 0.3328(4) 0.087(2) Uani 1 1 d . . . 
H1A H 0.0103 0.6511 0.3666 0.105 Uiso 1 1 calc R A 1 
H1B H 0.0166 0.6642 0.2843 0.105 Uiso 1 1 calc R A 1 
C2 C 0.1123(5) 0.5891(3) 0.3314(5) 0.093(2) Uani 1 1 d . A . 
H2A H 0.0604 0.5543 0.3091 0.111 Uiso 1 1 calc R . . 
H2B H 0.1436 0.5746 0.3813 0.111 Uiso 1 1 calc R . . 
C3 C 0.2029(5) 0.5954(3) 0.2870(4) 0.0785(19) Uani 1 1 d . A . 
H3 H 0.1713 0.5859 0.2352 0.094 Uiso 1 1 calc R . . 
C4 C 0.2886(4) 0.5470(2) 0.3119(4) 0.0625(15) Uani 1 1 d . . . 
H4A H 0.2581 0.5009 0.3093 0.075 Uiso 1 1 calc R A . 
H4B H 0.3204 0.5566 0.3631 0.075 Uiso 1 1 calc R . . 
C5 C 0.3768(4) 0.5480(2) 0.2692(3) 0.0555(14) Uani 1 1 d . A . 
H5A H 0.3465 0.5361 0.2184 0.067 Uiso 1 1 calc R . . 
H5B H 0.4063 0.5943 0.2702 0.067 Uiso 1 1 calc R . . 
C6 C 0.4647(3) 0.4992(2) 0.2995(3) 0.0464(11) Uani 1 1 d . . . 
H6A H 0.4352 0.4529 0.2995 0.056 Uiso 1 1 calc R A . 
H6B H 0.4964 0.5117 0.3499 0.056 Uiso 1 1 calc R . . 
C7 C 0.5502(3) 0.4999(2) 0.2552(3) 0.0383(10) Uani 1 1 d . A . 
H7A H 0.5170 0.4927 0.2038 0.046 Uiso 1 1 calc R . . 
H7B H 0.5852 0.5448 0.2597 0.046 Uiso 1 1 calc R . . 
C8 C 0.6316(3) 0.44597(19) 0.2798(2) 0.0372(10) Uani 1 1 d . . . 
C9 C 0.8154(3) 0.41911(19) 0.3497(2) 0.0361(10) Uani 1 1 d . . . 
C10 C 0.9071(3) 0.4660(2) 0.3823(3) 0.0457(11) Uani 1 1 d . A . 
H10A H 0.8861 0.4956 0.4189 0.055 Uiso 1 1 calc R . . 
H10B H 0.9250 0.4952 0.3442 0.055 Uiso 1 1 calc R . . 
C11 C 0.7865(4) 0.3756(2) 0.4092(3) 0.0470(11) Uani 1 1 d . A . 
H11A H 0.7270 0.3450 0.3886 0.056 Uiso 1 1 calc R . . 
H11B H 0.7641 0.4048 0.4456 0.056 Uiso 1 1 calc R . . 
C12 C 0.8486(4) 0.3743(2) 0.2926(3) 0.0462(11) Uani 1 1 d . A . 
H12A H 0.8669 0.4028 0.2542 0.055 Uiso 1 1 calc R . . 
H12B H 0.7894 0.3441 0.2706 0.055 Uiso 1 1 calc R . . 
C13 C 1.0041(4) 0.4236(3) 0.4172(3) 0.0579(14) Uani 1 1 d . . . 
H13 H 1.0642 0.4544 0.4381 0.069 Uiso 1 1 calc R A . 
C14 C 0.9752(4) 0.3809(3) 0.4773(3) 0.0660(15) Uani 1 1 d . A . 
H14A H 1.0374 0.3541 0.5016 0.079 Uiso 1 1 calc R . . 
H14B H 0.9535 0.4107 0.5135 0.079 Uiso 1 1 calc R . . 
C15 C 0.8847(4) 0.3338(3) 0.4448(3) 0.0605(14) Uani 1 1 d . . . 
H15 H 0.8666 0.3050 0.4837 0.073 Uiso 1 1 calc R A . 
C16 C 0.9157(5) 0.2880(3) 0.3875(3) 0.0666(16) Uani 1 1 d . A . 
H16A H 0.9766 0.2592 0.4098 0.080 Uiso 1 1 calc R . . 
H16B H 0.8556 0.2582 0.3663 0.080 Uiso 1 1 calc R . . 
C17 C 0.9455(4) 0.3318(3) 0.3289(3) 0.0578(14) Uani 1 1 d . . . 
H17 H 0.9672 0.3020 0.2921 0.069 Uiso 1 1 calc R A . 
C18 C 1.0363(4) 0.3782(3) 0.3611(3) 0.0660(16) Uani 1 1 d . A . 
H18A H 1.0557 0.4062 0.3227 0.079 Uiso 1 1 calc R . . 
H18B H 1.0989 0.3509 0.3837 0.079 Uiso 1 1 calc R . . 
S3A S 0.7233(8) 0.0524(4) 0.5308(5) 0.200(3) Uani 0.50 1 d PD B 4 
S4A S 0.7184(4) 0.1081(4) 0.4570(3) 0.144(2) Uani 0.50 1 d PD B 4 
S3B S 0.5423(5) 0.0778(3) 0.5468(3) 0.1308(18) Uani 0.50 1 d PD C 3 
S4B S 0.6000(4) 0.0548(2) 0.4625(3) 0.1127(16) Uani 0.50 1 d PD C 3 
O2 O 0.4301(2) 0.36185(13) 0.19875(19) 0.0491(9) Uani 1 1 d D . . 
N2 N 0.3022(2) 0.28436(15) 0.1637(2) 0.0362(8) Uani 1 1 d . . . 
H2N H 0.2871 0.2409 0.1598 0.043 Uiso 1 1 calc R A . 
C19A C 0.6553(14) 0.0960(8) 0.5915(10) 0.107(5) Uiso 0.50 1 d PD B 4 
H19A H 0.5801 0.0818 0.5836 0.128 Uiso 0.50 1 calc PR B 4 
H19B H 0.6901 0.0876 0.6424 0.128 Uiso 0.50 1 calc PR B 4 
C20A C 0.6635(13) 0.1611(7) 0.5739(8) 0.074(3) Uiso 0.50 1 d PD B 4 
H20A H 0.7273 0.1811 0.6053 0.089 Uiso 0.50 1 calc PR B 4 
H20B H 0.6008 0.1863 0.5819 0.089 Uiso 0.50 1 calc PR B 4 
C21A C 0.6729(11) 0.1698(7) 0.4821(8) 0.078(4) Uiso 0.50 1 d PD B 4 
H21A H 0.7311 0.2037 0.4847 0.094 Uiso 0.50 1 calc PR B 4 
C19B C 0.6045(19) 0.1523(12) 0.5681(13) 0.142(8) Uiso 0.50 1 d PD C 3 
H19C H 0.5568 0.1892 0.5458 0.171 Uiso 0.50 1 calc PR C 3 
H19D H 0.6180 0.1584 0.6209 0.171 Uiso 0.50 1 calc PR C 3 
C20B C 0.713(2) 0.1590(17) 0.5430(18) 0.192(12) Uiso 0.50 1 d PD C 3 
H20C H 0.7678 0.1259 0.5660 0.231 Uiso 0.50 1 calc PR C 3 
H20D H 0.7424 0.2055 0.5465 0.231 Uiso 0.50 1 calc PR C 3 
C21B C 0.648(3) 0.1365(16) 0.4574(17) 0.26(2) Uiso 0.50 1 d PD C 3 
H21B H 0.7023 0.1341 0.4272 0.316 Uiso 0.50 1 calc PR C 3 
C22 C 0.5789(7) 0.2045(4) 0.4334(4) 0.097(2) Uani 1 1 d D C 3 
H22A H 0.5094 0.2028 0.4473 0.117 Uiso 0.50 1 calc PR C 3 
H22B H 0.6176 0.2457 0.4539 0.117 Uiso 0.50 1 calc PR C 3 
C22D C 0.5789(7) 0.2045(4) 0.4334(4) 0.097(2) Uani 0.00 1 d P B 4 
H22C H 0.5136 0.1854 0.4448 0.117 Uiso 0.50 1 calc PR B 4 
H22D H 0.5813 0.2530 0.4470 0.117 Uiso 0.50 1 calc PR B 4 
C23 C 0.5671(6) 0.2011(3) 0.3521(4) 0.0796(18) Uani 1 1 d . . . 
H23A H 0.6360 0.2118 0.3399 0.095 Uiso 1 1 calc R C 3 
H23B H 0.5477 0.1543 0.3356 0.095 Uiso 1 1 calc R C 3 
C24 C 0.4846(4) 0.2490(2) 0.3128(3) 0.0502(12) Uani 1 1 d . A . 
H24A H 0.5042 0.2957 0.3292 0.060 Uiso 1 1 calc R . . 
H24B H 0.4157 0.2383 0.3252 0.060 Uiso 1 1 calc R . . 
C25 C 0.4720(3) 0.2456(2) 0.2316(3) 0.0430(11) Uani 1 1 d . . . 
H25A H 0.5422 0.2507 0.2191 0.052 Uiso 1 1 calc R A . 
H25B H 0.4430 0.2008 0.2140 0.052 Uiso 1 1 calc R . . 
C26 C 0.3995(3) 0.3000(2) 0.1956(3) 0.0391(10) Uani 1 1 d . A . 
C27 C 0.2142(3) 0.33157(18) 0.1332(2) 0.0337(9) Uani 1 1 d . A . 
C28 C 0.1168(3) 0.2874(2) 0.1034(3) 0.0426(11) Uani 1 1 d . . . 
H28A H 0.1319 0.2572 0.0653 0.051 Uiso 1 1 calc R A . 
H28B H 0.1002 0.2589 0.1424 0.051 Uiso 1 1 calc R . . 
C29 C 0.2397(4) 0.3750(2) 0.0717(3) 0.0450(11) Uani 1 1 d . . . 
H29A H 0.3029 0.4033 0.0901 0.054 Uiso 1 1 calc R A . 
H29B H 0.2550 0.3454 0.0332 0.054 Uiso 1 1 calc R . . 
C30 C 0.1905(3) 0.3774(2) 0.1931(3) 0.0408(10) Uani 1 1 d . . . 
H30A H 0.2530 0.4059 0.2127 0.049 Uiso 1 1 calc R A . 
H30B H 0.1748 0.3494 0.2327 0.049 Uiso 1 1 calc R . . 
C31 C 0.0219(3) 0.3328(2) 0.0724(3) 0.0479(12) Uani 1 1 d . A . 
H31 H -0.0415 0.3041 0.0530 0.057 Uiso 1 1 calc R . . 
C32 C 0.0475(4) 0.3761(3) 0.0122(3) 0.0576(13) Uani 1 1 d . . . 
H32A H -0.0140 0.4052 -0.0083 0.069 Uiso 1 1 calc R A . 
H32B H 0.0620 0.3466 -0.0267 0.069 Uiso 1 1 calc R . . 
C33 C 0.1444(4) 0.4202(2) 0.0416(3) 0.0521(12) Uani 1 1 d . A . 
H33 H 0.1605 0.4488 0.0019 0.063 Uiso 1 1 calc R . . 
C34 C 0.1213(4) 0.4659(2) 0.1015(3) 0.0584(14) Uani 1 1 d . . . 
H34A H 0.1841 0.4943 0.1209 0.070 Uiso 1 1 calc R A . 
H34B H 0.0612 0.4963 0.0817 0.070 Uiso 1 1 calc R . . 
C35 C 0.0944(4) 0.4225(2) 0.1615(3) 0.0507(12) Uani 1 1 d . A . 
H35 H 0.0786 0.4526 0.2002 0.061 Uiso 1 1 calc R . . 
C36 C -0.0017(4) 0.3790(3) 0.1318(3) 0.0559(13) Uani 1 1 d . . . 
H36A H -0.0632 0.4083 0.1120 0.067 Uiso 1 1 calc R A . 
H36B H -0.0195 0.3512 0.1709 0.067 Uiso 1 1 calc R . . 
Cl1 Cl 0.75221(9) 0.62466(5) 0.34432(7) 0.0473(3) Uani 1 1 d . . . 
C1S C 0.2019(4) 0.3849(3) -0.1771(3) 0.0621(14) Uani 1 1 d . . . 
H1S H 0.2151 0.3879 -0.2270 0.093 Uiso 1 1 calc R D 8 
Cl2A Cl 0.0973(7) 0.4419(4) -0.1693(4) 0.0897(19) Uani 0.75 1 d P E 8 
Cl3A Cl 0.1670(9) 0.3038(5) -0.1616(7) 0.096(2) Uani 0.75 1 d P E 8 
Cl4A Cl 0.3168(5) 0.4076(3) -0.1159(4) 0.128(2) Uani 0.75 1 d P E 8 
Cl2B Cl 0.127(2) 0.4518(11) -0.1680(12) 0.110(9) Uani 0.25 1 d P E 9 
Cl3B Cl 0.145(3) 0.3037(12) -0.1576(19) 0.090(7) Uani 0.25 1 d P E 9 
Cl4B Cl 0.3293(11) 0.3977(4) -0.1224(9) 0.065(3) Uani 0.25 1 d P E 9 
C2S C 0.3722(5) 0.3695(3) 0.5160(4) 0.0744(17) Uani 1 1 d . . . 
H2S H 0.3309 0.3767 0.5543 0.112 Uiso 1 1 calc R F 5 
Cl5A Cl 0.3167(7) 0.3017(7) 0.4608(8) 0.084(3) Uani 0.50 1 d P G 5 
Cl6A Cl 0.5045(13) 0.3528(7) 0.5564(7) 0.085(5) Uani 0.50 1 d P G 5 
Cl7A Cl 0.368(2) 0.4378(14) 0.4683(16) 0.223(13) Uani 0.50 1 d P G 5 
Cl5B Cl 0.319(2) 0.2889(15) 0.4768(19) 0.088(7) Uani 0.25 1 d P G 6 
Cl6B Cl 0.5131(19) 0.3704(15) 0.5224(13) 0.192(15) Uani 0.25 1 d P G 6 
Cl7B Cl 0.3350(18) 0.4391(11) 0.470(2) 0.123(8) Uani 0.25 1 d P G 6 
Cl5C Cl 0.3277(8) 0.3450(8) 0.4280(7) 0.123(4) Uani 0.25 1 d P G 7 
Cl6C Cl 0.488(3) 0.3411(19) 0.562(2) 0.094(8) Uani 0.25 1 d P G 7 
Cl7C Cl 0.361(3) 0.4670(17) 0.4996(11) 0.126(6) Uani 0.25 1 d P G 7 

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 0.1194(17) 0.0751(13) 0.108(2) -0.0242(12) 0.0595(15) 0.0084(12) 
S2 0.0849(11) 0.0469(8) 0.1479(19) 0.0020(9) 0.0684(11) 0.0024(7) 
O1 0.0381(16) 0.0275(15) 0.076(3) -0.0028(14) 0.0028(15) -0.0047(12) 
N1 0.0330(17) 0.0217(15) 0.049(2) 0.0015(14) 0.0061(15) -0.0010(13) 
C1 0.071(4) 0.096(5) 0.108(6) 0.004(4) 0.050(4) 0.012(3) 
C2 0.082(4) 0.062(4) 0.159(8) 0.003(4) 0.081(5) -0.006(3) 
C3 0.071(4) 0.064(3) 0.115(6) -0.014(3) 0.053(4) -0.001(3) 
C4 0.061(3) 0.043(3) 0.095(5) -0.003(3) 0.045(3) 0.001(2) 
C5 0.051(3) 0.040(2) 0.085(4) -0.001(2) 0.037(3) 0.004(2) 
C6 0.050(3) 0.039(2) 0.056(3) -0.005(2) 0.024(2) -0.0052(19) 
C7 0.031(2) 0.031(2) 0.053(3) 0.0057(19) 0.0105(18) -0.0003(15) 
C8 0.036(2) 0.029(2) 0.048(3) -0.0011(18) 0.0134(19) -0.0020(16) 
C9 0.035(2) 0.029(2) 0.044(3) 0.0026(17) 0.0091(18) 0.0019(16) 
C10 0.038(2) 0.043(2) 0.053(3) 0.007(2) 0.003(2) 0.0012(18) 
C11 0.056(3) 0.042(2) 0.047(3) 0.008(2) 0.021(2) 0.002(2) 
C12 0.051(3) 0.047(2) 0.041(3) 0.001(2) 0.011(2) 0.013(2) 
C13 0.040(3) 0.066(3) 0.063(4) 0.005(3) 0.001(2) 0.008(2) 
C14 0.065(3) 0.077(4) 0.050(4) 0.007(3) -0.002(3) 0.023(3) 
C15 0.071(3) 0.061(3) 0.053(4) 0.023(3) 0.019(3) 0.015(3) 
C16 0.073(3) 0.040(3) 0.083(5) 0.014(3) 0.008(3) 0.026(2) 
C17 0.059(3) 0.059(3) 0.055(4) 0.002(2) 0.013(2) 0.030(2) 
C18 0.043(3) 0.088(4) 0.068(4) 0.018(3) 0.015(3) 0.024(3) 
S3A 0.228(8) 0.181(7) 0.190(8) -0.008(6) 0.041(6) 0.053(6) 
S4A 0.112(3) 0.249(7) 0.069(3) 0.037(3) 0.014(2) 0.079(4) 
S3B 0.147(4) 0.138(4) 0.119(4) 0.046(3) 0.055(3) 0.031(3) 
S4B 0.129(3) 0.092(3) 0.105(3) -0.038(2) -0.003(3) 0.043(2) 
O2 0.0416(16) 0.0271(15) 0.075(3) -0.0077(14) 0.0049(15) -0.0083(12) 
N2 0.0351(18) 0.0222(15) 0.052(2) -0.0036(15) 0.0112(16) -0.0012(13) 
C22 0.155(7) 0.075(4) 0.058(5) 0.003(3) 0.011(4) 0.005(4) 
C22D 0.155(7) 0.075(4) 0.058(5) 0.003(3) 0.011(4) 0.005(4) 
C23 0.097(5) 0.078(4) 0.067(5) 0.016(3) 0.026(3) 0.026(3) 
C24 0.057(3) 0.040(2) 0.057(4) 0.003(2) 0.021(2) -0.002(2) 
C25 0.039(2) 0.031(2) 0.060(3) -0.005(2) 0.012(2) 0.0037(17) 
C26 0.040(2) 0.031(2) 0.047(3) -0.0088(18) 0.011(2) -0.0014(17) 
C27 0.035(2) 0.0235(18) 0.044(3) 0.0001(16) 0.0127(18) -0.0009(15) 
C28 0.040(2) 0.032(2) 0.056(3) -0.0028(19) 0.011(2) -0.0039(17) 
C29 0.052(3) 0.042(2) 0.045(3) 0.002(2) 0.020(2) -0.008(2) 
C30 0.048(2) 0.035(2) 0.040(3) -0.0005(19) 0.012(2) 0.0098(18) 
C31 0.037(2) 0.045(2) 0.060(3) 0.003(2) 0.007(2) -0.0006(19) 
C32 0.062(3) 0.053(3) 0.053(4) 0.003(2) 0.003(2) 0.005(2) 
C33 0.066(3) 0.044(3) 0.044(3) 0.014(2) 0.009(2) -0.001(2) 
C34 0.068(3) 0.033(2) 0.071(4) 0.010(2) 0.008(3) 0.015(2) 
C35 0.061(3) 0.042(2) 0.050(3) -0.003(2) 0.015(2) 0.019(2) 
C36 0.046(3) 0.059(3) 0.065(4) 0.010(3) 0.018(2) 0.017(2) 
Cl1 0.0631(7) 0.0255(5) 0.0560(8) -0.0030(5) 0.0190(5) 0.0011(4) 
C1S 0.070(3) 0.060(3) 0.064(4) 0.007(3) 0.030(3) 0.003(3) 
Cl2A 0.103(4) 0.092(3) 0.077(3) -0.009(2) 0.0247(18) 0.042(2) 
Cl3A 0.098(4) 0.078(3) 0.124(5) 0.037(3) 0.050(3) 0.011(3) 
Cl4A 0.078(3) 0.210(5) 0.098(4) -0.031(4) 0.024(2) -0.030(3) 
Cl2B 0.121(16) 0.094(9) 0.119(12) 0.055(9) 0.037(9) 0.068(11) 
Cl3B 0.122(17) 0.058(7) 0.110(11) 0.007(6) 0.067(10) -0.035(9) 
Cl4B 0.064(5) 0.036(3) 0.100(9) -0.002(3) 0.027(5) 0.014(3) 
C2S 0.074(4) 0.098(5) 0.055(4) -0.013(3) 0.021(3) -0.009(3) 
Cl5A 0.062(4) 0.099(9) 0.084(8) -0.026(6) 0.003(4) -0.005(4) 
Cl6A 0.062(6) 0.107(7) 0.081(10) -0.044(8) 0.003(6) -0.009(5) 
Cl7A 0.28(2) 0.18(2) 0.217(19) 0.138(18) 0.088(13) -0.010(13) 
Cl5B 0.116(12) 0.065(6) 0.091(15) -0.004(7) 0.040(10) -0.034(7) 
Cl6B 0.073(7) 0.26(3) 0.24(3) -0.13(2) 0.027(15) -0.029(12) 
Cl7B 0.128(10) 0.055(6) 0.17(2) 0.028(8) -0.002(11) -0.015(6) 
Cl5C 0.078(5) 0.174(12) 0.112(10) -0.083(8) 0.010(6) -0.024(7) 
Cl6C 0.071(12) 0.128(14) 0.086(13) 0.014(9) 0.027(9) -0.006(9) 
Cl7C 0.183(15) 0.102(14) 0.092(10) 0.034(7) 0.027(9) 0.020(13) 

_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 C1 1.763(8) . ? 
S1A S2 2.012(3) . ? 
S1B C1 1.52(2) . ? 
S1B S2 1.781(18) . ? 
S2 C3 1.847(6) . ? 
O1 H12 1.221(8) . ? 
O1 C8 1.273(5) . ? 
O1 O2 2.439(4) . ? 
N1 C8 1.313(5) . ? 
N1 C9 1.490(5) . ? 
N1 Cl1 3.222(3) . ? 
C1 C2 1.448(9) . ? 
C2 C3 1.587(8) . ? 
C3 C4 1.463(8) . ? 
C4 C5 1.533(7) . ? 
C5 C6 1.507(7) . ? 
C6 C7 1.526(6) . ? 
C7 C8 1.501(5) . ? 
C9 C10 1.528(6) . ? 
C9 C11 1.530(6) . ? 
C9 C12 1.531(6) . ? 
C10 C13 1.535(6) . ? 
C11 C15 1.543(7) . ? 
C12 C17 1.542(6) . ? 
C13 C18 1.520(8) . ? 
C13 C14 1.529(8) . ? 
C14 C15 1.518(8) . ? 
C15 C16 1.533(8) . ? 
C16 C17 1.522(8) . ? 
C17 C18 1.511(8) . ? 
S3A S4A 1.774(11) . ? 
S3A C19A 1.810(18) . ? 
S4A C21A 1.476(15) . ? 
S3B C19B 1.68(2) . ? 
S3B S4B 1.960(7) . ? 
S4B C21B 1.74(3) . ? 
O2 H12 1.224(8) . ? 
O2 C26 1.282(5) . ? 
N2 C26 1.311(5) . ? 
N2 C27 1.488(5) . ? 
C19A C20A 1.34(2) . ? 
C20A C21A 1.78(2) . ? 
C19B C20B 1.58(3) . ? 
C20B C21B 1.73(3) . ? 
C21B C22 1.62(3) . ? 
C22 C23 1.522(10) . ? 
C23 C24 1.499(7) . ? 
C24 C25 1.519(7) . ? 
C25 C26 1.492(6) . ? 
C27 C30 1.535(6) . ? 
C27 C28 1.537(5) . ? 
C27 C29 1.541(6) . ? 
C28 C31 1.532(6) . ? 
C29 C33 1.529(7) . ? 
C30 C35 1.541(6) . ? 
C31 C32 1.521(7) . ? 
C31 C36 1.531(7) . ? 
C32 C33 1.529(7) . ? 
C33 C34 1.531(7) . ? 
C34 C35 1.526(7) . ? 
C35 C36 1.516(7) . ? 
Cl1 H1N 2.3447 . ? 
Cl1 H2N 2.3497 2_655 ? 
Cl1 H1S 2.3703 3_665 ? 
Cl1 H2S 2.3984 3_666 ? 
Cl1 N2 3.229(3) 2_655 ? 
Cl1 C1S 3.361(6) 3_665 ? 
Cl1 C2S 3.386(7) 3_666 ? 
C1S Cl2B 1.666(19) . ? 
C1S Cl3A 1.707(10) . ? 
C1S Cl4A 1.738(9) . ? 
C1S Cl4B 1.767(17) . ? 
C1S Cl2A 1.789(8) . ? 
C1S Cl3B 1.84(3) . ? 
C2S Cl7A 1.620(19) . ? 
C2S Cl7B 1.65(2) . ? 
C2S Cl6C 1.66(4) . ? 
C2S Cl5C 1.718(13) . ? 
C2S Cl6A 1.748(17) . ? 
C2S Cl5A 1.756(15) . ? 
C2S Cl6B 1.80(3) . ? 
C2S Cl5B 1.83(3) . ? 
C2S Cl7C 1.95(3) . ? 

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 
C1 S1A S2 94.2(2) . . ? 
C1 S1B S2 113.8(11) . . ? 
S1B S2 C3 83.6(6) . . ? 
S1B S2 S1A 41.7(6) . . ? 
C3 S2 S1A 97.1(2) . . ? 
H12 O1 C8 112(2) . . ? 
H12 O1 O2 4(2) . . ? 
C8 O1 O2 115.0(3) . . ? 
C8 N1 C9 127.6(3) . . ? 
C8 N1 Cl1 114.2(2) . . ? 
C9 N1 Cl1 118.1(2) . . ? 
C2 C1 S1B 105.8(8) . . ? 
C2 C1 S1A 108.0(5) . . ? 
S1B C1 S1A 48.5(7) . . ? 
C1 C2 C3 110.5(5) . . ? 
C4 C3 C2 111.7(6) . . ? 
C4 C3 S2 112.6(4) . . ? 
C2 C3 S2 107.0(4) . . ? 
C3 C4 C5 114.7(5) . . ? 
C6 C5 C4 111.9(4) . . ? 
C5 C6 C7 111.0(4) . . ? 
C8 C7 C6 111.3(4) . . ? 
O1 C8 N1 120.6(4) . . ? 
O1 C8 C7 120.8(4) . . ? 
N1 C8 C7 118.6(3) . . ? 
N1 C9 C10 106.0(3) . . ? 
N1 C9 C11 110.6(3) . . ? 
C10 C9 C11 109.4(4) . . ? 
N1 C9 C12 111.1(3) . . ? 
C10 C9 C12 109.2(4) . . ? 
C11 C9 C12 110.4(3) . . ? 
C9 C10 C13 109.6(4) . . ? 
C9 C11 C15 108.5(4) . . ? 
C9 C12 C17 108.7(4) . . ? 
C18 C13 C14 110.2(5) . . ? 
C18 C13 C10 109.8(4) . . ? 
C14 C13 C10 108.5(4) . . ? 
C15 C14 C13 108.9(4) . . ? 
C14 C15 C16 110.8(5) . . ? 
C14 C15 C11 109.9(4) . . ? 
C16 C15 C11 108.7(4) . . ? 
C17 C16 C15 109.2(4) . . ? 
C18 C17 C16 110.1(5) . . ? 
C18 C17 C12 109.7(4) . . ? 
C16 C17 C12 109.2(4) . . ? 
C17 C18 C13 109.7(4) . . ? 
S4A S3A C19A 105.6(7) . . ? 
C21A S4A S3A 101.9(7) . . ? 
C19B S3B S4B 98.8(8) . . ? 
C21B S4B S3B 91.9(11) . . ? 
H12 O2 C26 120(2) . . ? 
H12 O2 O1 4(2) . . ? 
C26 O2 O1 116.3(3) . . ? 
C26 N2 C27 127.5(3) . . ? 
C20A C19A S3A 102.8(13) . . ? 
C19A C20A C21A 111.3(13) . . ? 
S4A C21A C20A 110.6(10) . . ? 
C20B C19B S3B 114.2(18) . . ? 
C19B C20B C21B 88.5(18) . . ? 
C22 C21B C20B 100(2) . . ? 
C22 C21B S4B 127(2) . . ? 
C20B C21B S4B 107.1(19) . . ? 
C23 C22 C21B 100.3(13) . . ? 
C24 C23 C22 112.6(5) . . ? 
C23 C24 C25 112.8(4) . . ? 
C26 C25 C24 110.8(4) . . ? 
O2 C26 N2 120.1(4) . . ? 
O2 C26 C25 120.6(4) . . ? 
N2 C26 C25 119.2(4) . . ? 
N2 C27 C30 109.7(3) . . ? 
N2 C27 C28 106.5(3) . . ? 
C30 C27 C28 109.3(3) . . ? 
N2 C27 C29 112.1(3) . . ? 
C30 C27 C29 110.0(3) . . ? 
C28 C27 C29 109.1(4) . . ? 
C31 C28 C27 109.5(3) . . ? 
C33 C29 C27 108.9(4) . . ? 
C27 C30 C35 108.9(4) . . ? 
C32 C31 C36 109.3(4) . . ? 
C32 C31 C28 109.5(4) . . ? 
C36 C31 C28 109.5(4) . . ? 
C31 C32 C33 109.7(4) . . ? 
C32 C33 C29 109.6(4) . . ? 
C32 C33 C34 109.6(4) . . ? 
C29 C33 C34 109.6(4) . . ? 
C35 C34 C33 109.6(4) . . ? 
C36 C35 C34 109.8(4) . . ? 
C36 C35 C30 110.1(4) . . ? 
C34 C35 C30 108.8(4) . . ? 
C35 C36 C31 109.7(4) . . ? 
H1N Cl1 H2N 161.1 . 2_655 ? 
H1N Cl1 H1S 76.2 . 3_665 ? 
H2N Cl1 H1S 98.7 2_655 3_665 ? 
H1N Cl1 H2S 95.1 . 3_666 ? 
H2N Cl1 H2S 84.6 2_655 3_666 ? 
H1S Cl1 H2S 162.8 3_665 3_666 ? 
H1N Cl1 N1 1.4 . . ? 
H2N Cl1 N1 160.4 2_655 . ? 
H1S Cl1 N1 77.2 3_665 . ? 
H2S Cl1 N1 93.9 3_666 . ? 
H1N Cl1 N2 160.7 . 2_655 ? 
H2N Cl1 N2 0.8 2_655 2_655 ? 
H1S Cl1 N2 98.0 3_665 2_655 ? 
H2S Cl1 N2 85.3 3_666 2_655 ? 
N1 Cl1 N2 160.02(9) . 2_655 ? 
H1N Cl1 C1S 79.0 . 3_665 ? 
H2N Cl1 C1S 96.0 2_655 3_665 ? 
H1S Cl1 C1S 2.8 3_665 3_665 ? 
H2S Cl1 C1S 163.5 3_666 3_665 ? 
N1 Cl1 C1S 80.00(11) . 3_665 ? 
N2 Cl1 C1S 95.22(11) 2_655 3_665 ? 
H1N Cl1 C2S 97.4 . 3_666 ? 
H2N Cl1 C2S 81.8 2_655 3_666 ? 
H1S Cl1 C2S 162.0 3_665 3_666 ? 
H2S Cl1 C2S 3.1 3_666 3_666 ? 
N1 Cl1 C2S 96.20(13) . 3_666 ? 
N2 Cl1 C2S 82.44(13) 2_655 3_666 ? 
C1S Cl1 C2S 162.27(15) 3_665 3_666 ? 
Cl2B C1S Cl3A 123.1(12) . . ? 
Cl2B C1S Cl4A 98.9(10) . . ? 
Cl3A C1S Cl4A 110.2(6) . . ? 
Cl2B C1S Cl4B 108.2(11) . . ? 
Cl3A C1S Cl4B 106.2(6) . . ? 
Cl4A C1S Cl4B 9.7(5) . . ? 
Cl2B C1S Cl2A 13.7(13) . . ? 
Cl3A C1S Cl2A 110.1(6) . . ? 
Cl4A C1S Cl2A 109.5(5) . . ? 
Cl4B C1S Cl2A 119.1(5) . . ? 
Cl2B C1S Cl3B 113.8(15) . . ? 
Cl3A C1S Cl3B 9.3(14) . . ? 
Cl4A C1S Cl3B 114.4(12) . . ? 
Cl4B C1S Cl3B 111.8(12) . . ? 
Cl2A C1S Cl3B 100.9(11) . . ? 
Cl7A C2S Cl7B 15.3(14) . . ? 
Cl7A C2S Cl6C 119.5(17) . . ? 
Cl7B C2S Cl6C 133.6(15) . . ? 
Cl7A C2S Cl5C 74.1(15) . . ? 
Cl7B C2S Cl5C 73.5(16) . . ? 
Cl6C C2S Cl5C 119.5(13) . . ? 
Cl7A C2S Cl6A 108.3(12) . . ? 
Cl7B C2S Cl6A 122.5(10) . . ? 
Cl6C C2S Cl6A 11.2(17) . . ? 
Cl5C C2S Cl6A 117.8(6) . . ? 
Cl7A C2S Cl5A 109.9(15) . . ? 
Cl7B C2S Cl5A 106.4(14) . . ? 
Cl6C C2S Cl5A 105.2(13) . . ? 
Cl5C C2S Cl5A 36.4(6) . . ? 
Cl6A C2S Cl5A 110.8(6) . . ? 
Cl7A C2S Cl6B 86.6(14) . . ? 
Cl7B C2S Cl6B 101.7(14) . . ? 
Cl6C C2S Cl6B 35.1(19) . . ? 
Cl5C C2S Cl6B 101.1(9) . . ? 
Cl6A C2S Cl6B 24.8(9) . . ? 
Cl5A C2S Cl6B 109.0(10) . . ? 
Cl7A C2S Cl5B 122.2(17) . . ? 
Cl7B C2S Cl5B 117.9(15) . . ? 
Cl6C C2S Cl5B 98.0(15) . . ? 
Cl5C C2S Cl5B 48.7(11) . . ? 
Cl6A C2S Cl5B 105.2(11) . . ? 
Cl5A C2S Cl5B 12.4(13) . . ? 
Cl6B C2S Cl5B 108.9(14) . . ? 
Cl7A C2S Cl7C 25.4(15) . . ? 
Cl7B C2S Cl7C 24.2(9) . . ? 
Cl6C C2S Cl7C 116.5(18) . . ? 
Cl5C C2S Cl7C 97.2(9) . . ? 
Cl6A C2S Cl7C 106.8(14) . . ? 
Cl5A C2S Cl7C 130.5(10) . . ? 
Cl6B C2S Cl7C 92.4(16) . . ? 
Cl5B C2S Cl7C 141.7(14) . . ? 

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 
C1 S1B S2 C3 40.7(11) . . . . ? 
C1 S1B S2 S1A -67.5(11) . . . . ? 
C1 S1A S2 S1B 47.1(9) . . . . ? 
C1 S1A S2 C3 -24.9(4) . . . . ? 
S2 S1B C1 C2 -30.8(14) . . . . ? 
S2 S1B C1 S1A 69.5(10) . . . . ? 
S2 S1A C1 C2 45.9(5) . . . . ? 
S2 S1A C1 S1B -49.5(9) . . . . ? 
S1B C1 C2 C3 -0.1(11) . . . . ? 
S1A C1 C2 C3 -51.0(8) . . . . ? 
C1 C2 C3 C4 152.0(6) . . . . ? 
C1 C2 C3 S2 28.4(8) . . . . ? 
S1B S2 C3 C4 -160.3(8) . . . . ? 
S1A S2 C3 C4 -120.7(5) . . . . ? 
S1B S2 C3 C2 -37.2(8) . . . . ? 
S1A S2 C3 C2 2.4(5) . . . . ? 
C2 C3 C4 C5 177.4(6) . . . . ? 
S2 C3 C4 C5 -62.1(7) . . . . ? 
C3 C4 C5 C6 177.6(5) . . . . ? 
C4 C5 C6 C7 178.7(4) . . . . ? 
C5 C6 C7 C8 -173.6(4) . . . . ? 
H12 O1 C8 N1 -179(3) . . . . ? 
O2 O1 C8 N1 179.1(3) . . . . ? 
H12 O1 C8 C7 3(3) . . . . ? 
O2 O1 C8 C7 1.1(5) . . . . ? 
C9 N1 C8 O1 -1.5(7) . . . . ? 
Cl1 N1 C8 O1 -178.1(3) . . . . ? 
C9 N1 C8 C7 176.6(4) . . . . ? 
Cl1 N1 C8 C7 0.0(5) . . . . ? 
C6 C7 C8 O1 72.0(6) . . . . ? 
C6 C7 C8 N1 -106.0(4) . . . . ? 
C8 N1 C9 C10 176.5(4) . . . . ? 
Cl1 N1 C9 C10 -7.0(4) . . . . ? 
C8 N1 C9 C11 -65.0(5) . . . . ? 
Cl1 N1 C9 C11 111.5(3) . . . . ? 
C8 N1 C9 C12 58.0(5) . . . . ? 
Cl1 N1 C9 C12 -125.5(3) . . . . ? 
N1 C9 C10 C13 -179.8(4) . . . . ? 
C11 C9 C10 C13 60.9(5) . . . . ? 
C12 C9 C10 C13 -60.0(5) . . . . ? 
N1 C9 C11 C15 -176.1(4) . . . . ? 
C10 C9 C11 C15 -59.7(5) . . . . ? 
C12 C9 C11 C15 60.4(5) . . . . ? 
N1 C9 C12 C17 177.0(4) . . . . ? 
C10 C9 C12 C17 60.4(5) . . . . ? 
C11 C9 C12 C17 -59.8(5) . . . . ? 
C9 C10 C13 C18 59.3(5) . . . . ? 
C9 C10 C13 C14 -61.2(5) . . . . ? 
C18 C13 C14 C15 -59.0(5) . . . . ? 
C10 C13 C14 C15 61.3(6) . . . . ? 
C13 C14 C15 C16 58.5(5) . . . . ? 
C13 C14 C15 C11 -61.6(6) . . . . ? 
C9 C11 C15 C14 60.5(5) . . . . ? 
C9 C11 C15 C16 -60.9(5) . . . . ? 
C14 C15 C16 C17 -58.6(6) . . . . ? 
C11 C15 C16 C17 62.2(6) . . . . ? 
C15 C16 C17 C18 58.7(5) . . . . ? 
C15 C16 C17 C12 -61.8(6) . . . . ? 
C9 C12 C17 C18 -60.8(5) . . . . ? 
C9 C12 C17 C16 60.0(5) . . . . ? 
C16 C17 C18 C13 -59.9(5) . . . . ? 
C12 C17 C18 C13 60.3(6) . . . . ? 
C14 C13 C18 C17 60.0(5) . . . . ? 
C10 C13 C18 C17 -59.5(6) . . . . ? 
C19A S3A S4A C21A 7.1(10) . . . . ? 
C19B S3B S4B C21B -13.6(15) . . . . ? 
C8 O1 O2 H12 29(36) . . . . ? 
H12 O1 O2 C26 163(36) . . . . ? 
C8 O1 O2 C26 -168.4(4) . . . . ? 
S4A S3A C19A C20A -23.3(14) . . . . ? 
S3A C19A C20A C21A 28.0(16) . . . . ? 
S3A S4A C21A C20A 7.6(12) . . . . ? 
C19A C20A C21A S4A -26.4(18) . . . . ? 
S4B S3B C19B C20B -27(2) . . . . ? 
S3B C19B C20B C21B 53(2) . . . . ? 
C19B C20B C21B C22 72(2) . . . . ? 
C19B C20B C21B S4B -63(2) . . . . ? 
S3B S4B C21B C22 -71(2) . . . . ? 
S3B S4B C21B C20B 48(2) . . . . ? 
C20B C21B C22 C23 152.8(16) . . . . ? 
S4B C21B C22 C23 -86(2) . . . . ? 
C21B C22 C23 C24 166.4(14) . . . . ? 
C22 C23 C24 C25 -179.7(5) . . . . ? 
C23 C24 C25 C26 -172.8(4) . . . . ? 
H12 O2 C26 N2 177(3) . . . . ? 
O1 O2 C26 N2 176.0(3) . . . . ? 
H12 O2 C26 C25 1(3) . . . . ? 
O1 O2 C26 C25 -0.6(6) . . . . ? 
C27 N2 C26 O2 -5.1(7) . . . . ? 
C27 N2 C26 C25 171.5(4) . . . . ? 
C24 C25 C26 O2 73.0(5) . . . . ? 
C24 C25 C26 N2 -103.6(5) . . . . ? 
C26 N2 C27 C30 -60.8(5) . . . . ? 
C26 N2 C27 C28 -179.0(4) . . . . ? 
C26 N2 C27 C29 61.8(6) . . . . ? 
N2 C27 C28 C31 178.8(4) . . . . ? 
C30 C27 C28 C31 60.3(5) . . . . ? 
C29 C27 C28 C31 -60.0(5) . . . . ? 
N2 C27 C29 C33 178.0(3) . . . . ? 
C30 C27 C29 C33 -59.6(5) . . . . ? 
C28 C27 C29 C33 60.3(4) . . . . ? 
N2 C27 C30 C35 -176.2(3) . . . . ? 
C28 C27 C30 C35 -59.7(5) . . . . ? 
C29 C27 C30 C35 60.1(5) . . . . ? 
C27 C28 C31 C32 59.9(5) . . . . ? 
C27 C28 C31 C36 -59.9(5) . . . . ? 
C36 C31 C32 C33 60.0(5) . . . . ? 
C28 C31 C32 C33 -59.9(5) . . . . ? 
C31 C32 C33 C29 60.6(5) . . . . ? 
C31 C32 C33 C34 -59.6(5) . . . . ? 
C27 C29 C33 C32 -60.5(5) . . . . ? 
C27 C29 C33 C34 59.7(5) . . . . ? 
C32 C33 C34 C35 59.0(5) . . . . ? 
C29 C33 C34 C35 -61.3(5) . . . . ? 
C33 C34 C35 C36 -59.4(5) . . . . ? 
C33 C34 C35 C30 61.3(5) . . . . ? 
C27 C30 C35 C36 59.9(5) . . . . ? 
C27 C30 C35 C34 -60.5(5) . . . . ? 
C34 C35 C36 C31 60.0(5) . . . . ? 
C30 C35 C36 C31 -59.9(5) . . . . ? 
C32 C31 C36 C35 -60.3(5) . . . . ? 
C28 C31 C36 C35 59.7(5) . . . . ? 
C8 N1 Cl1 H1N -124.1 . . . . ? 
C9 N1 Cl1 H1N 58.9 . . . . ? 
C8 N1 Cl1 H2N -2.5 . . . 2_655 ? 
C9 N1 Cl1 H2N -179.5 . . . 2_655 ? 
C8 N1 Cl1 H1S -82.6 . . . 3_665 ? 
C9 N1 Cl1 H1S 100.4 . . . 3_665 ? 
C8 N1 Cl1 H2S 82.5 . . . 3_666 ? 
C9 N1 Cl1 H2S -94.5 . . . 3_666 ? 
C8 N1 Cl1 N2 -4.5(5) . . . 2_655 ? 
C9 N1 Cl1 N2 178.5(3) . . . 2_655 ? 
C8 N1 Cl1 C1S -82.1(3) . . . 3_665 ? 
C9 N1 Cl1 C1S 100.9(3) . . . 3_665 ? 
C8 N1 Cl1 C2S 80.4(3) . . . 3_666 ? 
C9 N1 Cl1 C2S -96.6(3) . . . 3_666 ? 

_diffrn_measured_fraction_theta_max    0.942 
_diffrn_reflns_theta_full              25.98 
_diffrn_measured_fraction_theta_full   0.942 
_refine_diff_density_max    0.760 
_refine_diff_density_min   -0.646 
_refine_diff_density_rms    0.069 

_eof  # End of Crystallographic Information File