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

data_2 

_database_code_CSD	164966

_journal_coden_Cambridge   182   


loop_
_publ_author_name
'K.Biradha'
'D.K.Chand'
'M.Fujita'

_publ_contact_author_name     	'Professor Makoto Fujita'  
_publ_contact_author_address 
;
Department of Applied Chemistry
Graduate School of Engineering
Nagoya University
Chikusa, Nagoya 464-8603, Japan
;

_publ_contact_author_email mfujita@apchem.nagoya-u.ac.jp

_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
'C138 H154 N12 O23 Pd2 S9' 
_chemical_formula_weight          2850.07 

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' 
'Pd'  'Pd'  -0.9988   1.0072 
'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            ? 
_symmetry_space_group_name_H-M    ? 

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

_cell_length_a                    23.510(4) 
_cell_length_b                    22.229(3) 
_cell_length_c                    27.394(5) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  104.216(3) 
_cell_angle_gamma                 90.00 
_cell_volume                      13878(4) 
_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        ? 
_exptl_crystal_colour             ? 
_exptl_crystal_size_max           0.10 
_exptl_crystal_size_mid           0.10 
_exptl_crystal_size_min           0.10 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.364 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              5944 
_exptl_absorpt_coefficient_mu     0.466 
_exptl_absorpt_correction_type    ? 
_exptl_absorpt_correction_T_min   0.9549 
_exptl_absorpt_correction_T_max   0.9549 
_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   ? 
_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             36208 
_diffrn_reflns_av_R_equivalents   0.2039 
_diffrn_reflns_av_sigmaI/netI     0.2565 
_diffrn_reflns_limit_h_min        -24 
_diffrn_reflns_limit_h_max        27 
_diffrn_reflns_limit_k_min        -26 
_diffrn_reflns_limit_k_max        18 
_diffrn_reflns_limit_l_min        -32 
_diffrn_reflns_limit_l_max        32 
_diffrn_reflns_theta_min          1.28 
_diffrn_reflns_theta_max          25.00 
_reflns_number_total              12216 
_reflns_number_gt                 4460 
_reflns_threshold_expression      >2sigma(I) 

_computing_data_collection        ? 
_computing_cell_refinement        ? 
_computing_data_reduction         ? 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     ? 
_computing_publication_material   ? 

_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^)+(0.1122P)^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          12216 
_refine_ls_number_parameters      892 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.2396 
_refine_ls_R_factor_gt            0.0764 
_refine_ls_wR_factor_ref          0.2249 
_refine_ls_wR_factor_gt           0.1670 
_refine_ls_goodness_of_fit_ref    0.820 
_refine_ls_restrained_S_all       0.820 
_refine_ls_shift/su_max           1.212 
_refine_ls_shift/su_mean          0.052 

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 
Pd1 Pd 0.37010(3) 0.13087(3) -0.00175(2) 0.0382(2) Uani 1 1 d . . . 
N11A N 0.3380(3) 0.0766(3) 0.0445(3) 0.0386(18) Uani 1 1 d . . . 
C11A C 0.3734(4) 0.0406(4) 0.0782(3) 0.045(2) Uani 1 1 d . . . 
H11A H 0.4142 0.0407 0.0797 0.054 Uiso 1 1 calc R . . 
C12A C 0.3538(4) 0.0040(4) 0.1103(3) 0.042(2) Uani 1 1 d . . . 
H12A H 0.3810 -0.0182 0.1351 0.051 Uiso 1 1 calc R . . 
C13A C 0.2941(4) -0.0011(4) 0.1069(3) 0.040(2) Uani 1 1 d . . . 
C14A C 0.2569(4) 0.0356(4) 0.0728(4) 0.051(3) Uani 1 1 d . . . 
H14A H 0.2158 0.0349 0.0699 0.062 Uiso 1 1 calc R . . 
C15A C 0.2806(4) 0.0731(4) 0.0430(3) 0.050(3) Uani 1 1 d . . . 
H15A H 0.2545 0.0982 0.0198 0.060 Uiso 1 1 calc R . . 
C21A C 0.2715(4) -0.0432(4) 0.1398(3) 0.038(2) Uani 1 1 d . . . 
C22A C 0.3047(4) -0.0938(4) 0.1606(3) 0.039(2) Uani 1 1 d . . . 
H22A H 0.3419 -0.1006 0.1538 0.047 Uiso 1 1 calc R . . 
C23A C 0.2841(4) -0.1339(4) 0.1908(3) 0.045(2) Uani 1 1 d . . . 
C24A C 0.2279(4) -0.1233(4) 0.1989(3) 0.053(3) Uani 1 1 d . . . 
H24A H 0.2128 -0.1505 0.2194 0.064 Uiso 1 1 calc R . . 
C25A C 0.1943(4) -0.0751(5) 0.1780(4) 0.056(3) Uani 1 1 d . . . 
H25A H 0.1563 -0.0694 0.1836 0.067 Uiso 1 1 calc R . . 
C26A C 0.2165(4) -0.0348(4) 0.1487(3) 0.048(2) Uani 1 1 d . . . 
H26A H 0.1937 -0.0010 0.1346 0.057 Uiso 1 1 calc R . . 
C31A C 0.3201(4) -0.1865(4) 0.2135(3) 0.043(2) Uani 1 1 d . . . 
C32A C 0.3577(4) -0.2161(4) 0.1894(3) 0.040(2) Uani 1 1 d . . . 
H32A H 0.3608 -0.2017 0.1575 0.048 Uiso 1 1 calc R . . 
C33A C 0.3910(4) -0.2659(4) 0.2098(3) 0.048(3) Uani 1 1 d . . . 
C34A C 0.3884(4) -0.2852(4) 0.2569(3) 0.051(3) Uani 1 1 d . . . 
H34A H 0.4115 -0.3185 0.2719 0.062 Uiso 1 1 calc R . . 
C35A C 0.3526(5) -0.2566(5) 0.2824(4) 0.065(3) Uani 1 1 d . . . 
H35A H 0.3512 -0.2703 0.3149 0.078 Uiso 1 1 calc R . . 
C36A C 0.3188(5) -0.2084(5) 0.2615(4) 0.059(3) Uani 1 1 d . . . 
H36A H 0.2941 -0.1895 0.2796 0.071 Uiso 1 1 calc R . . 
C41A C 0.4311(4) -0.2972(4) 0.1837(3) 0.040(2) Uani 1 1 d . . . 
C42A C 0.4603(4) -0.2651(4) 0.1536(3) 0.046(2) Uani 1 1 d . . . 
H42A H 0.4530 -0.2232 0.1490 0.055 Uiso 1 1 calc R . . 
C43A C 0.4998(4) -0.2922(4) 0.1302(3) 0.039(2) Uani 1 1 d . . . 
C44A C 0.5099(4) -0.3538(4) 0.1368(3) 0.048(3) Uani 1 1 d . . . 
H44A H 0.5370 -0.3732 0.1214 0.058 Uiso 1 1 calc R . . 
C45A C 0.4807(4) -0.3867(4) 0.1656(3) 0.052(3) Uani 1 1 d . . . 
H45A H 0.4870 -0.4288 0.1694 0.063 Uiso 1 1 calc R . . 
C46A C 0.4425(4) -0.3585(4) 0.1887(4) 0.053(3) Uani 1 1 d . . . 
H46A H 0.4232 -0.3817 0.2089 0.064 Uiso 1 1 calc R . . 
N51A N 0.5927(3) -0.1823(3) 0.0464(2) 0.0348(17) Uani 1 1 d . . . 
C51A C 0.5484(4) -0.1600(4) 0.0630(3) 0.041(2) Uani 1 1 d . . . 
H51A H 0.5374 -0.1193 0.0559 0.049 Uiso 1 1 calc R . . 
C52A C 0.5181(4) -0.1939(4) 0.0902(3) 0.044(2) Uani 1 1 d . . . 
H52A H 0.4873 -0.1759 0.1019 0.053 Uiso 1 1 calc R . . 
C53A C 0.5318(4) -0.2539(4) 0.1007(3) 0.037(2) Uani 1 1 d . . . 
C54A C 0.5780(4) -0.2773(4) 0.0828(3) 0.046(2) Uani 1 1 d . . . 
H54A H 0.5894 -0.3182 0.0889 0.055 Uiso 1 1 calc R . . 
C55A C 0.6071(4) -0.2405(4) 0.0561(3) 0.046(2) Uani 1 1 d . . . 
H55A H 0.6385 -0.2569 0.0442 0.055 Uiso 1 1 calc R . . 
N11B N 0.4248(3) 0.1701(3) 0.0589(2) 0.0352(17) Uani 1 1 d . . . 
C11B C 0.4816(4) 0.1573(4) 0.0695(3) 0.041(2) Uani 1 1 d . . . 
H11B H 0.4953 0.1292 0.0489 0.049 Uiso 1 1 calc R . . 
C12B C 0.5212(4) 0.1830(4) 0.1089(3) 0.045(2) Uani 1 1 d . . . 
H12B H 0.5613 0.1716 0.1156 0.054 Uiso 1 1 calc R . . 
C13B C 0.5035(4) 0.2255(4) 0.1394(3) 0.042(2) Uani 1 1 d . . . 
C14B C 0.4450(4) 0.2388(4) 0.1282(4) 0.060(3) Uani 1 1 d . . . 
H14B H 0.4303 0.2672 0.1480 0.071 Uiso 1 1 calc R . . 
C15B C 0.4070(4) 0.2108(4) 0.0877(3) 0.050(2) Uani 1 1 d . . . 
H15B H 0.3666 0.2210 0.0803 0.061 Uiso 1 1 calc R . . 
C21B C 0.5458(4) 0.2527(5) 0.1828(4) 0.052(3) Uani 1 1 d . . . 
C22B C 0.5934(4) 0.2210(5) 0.2087(3) 0.055(3) Uani 1 1 d . . . 
H22B H 0.5998 0.1816 0.1977 0.066 Uiso 1 1 calc R . . 
C23B C 0.6333(4) 0.2449(5) 0.2513(3) 0.055(3) Uani 1 1 d . . . 
C24B C 0.6227(5) 0.3047(6) 0.2646(4) 0.071(4) Uani 1 1 d . . . 
H24B H 0.6499 0.3233 0.2919 0.085 Uiso 1 1 calc R . . 
C25B C 0.5744(5) 0.3367(5) 0.2394(5) 0.071(3) Uani 1 1 d . . . 
H25B H 0.5675 0.3759 0.2505 0.085 Uiso 1 1 calc R . . 
C26B C 0.5364(4) 0.3121(5) 0.1983(4) 0.068(3) Uani 1 1 d . . . 
H26B H 0.5036 0.3346 0.1802 0.082 Uiso 1 1 calc R . . 
C31B C 0.6839(5) 0.2064(5) 0.2795(3) 0.059(3) Uani 1 1 d . . . 
C33B C 0.7563(4) 0.1248(5) 0.2837(3) 0.055(3) Uani 1 1 d . . . 
C32B C 0.7106(4) 0.1625(4) 0.2571(4) 0.052(3) Uani 1 1 d . . . 
H32B H 0.6975 0.1574 0.2217 0.062 Uiso 1 1 calc R . . 
C34B C 0.7760(5) 0.1350(5) 0.3354(4) 0.073(3) Uani 1 1 d . . . 
H34B H 0.8072 0.1114 0.3546 0.087 Uiso 1 1 calc R . . 
C35B C 0.7517(5) 0.1779(6) 0.3584(4) 0.079(4) Uani 1 1 d . . . 
H35B H 0.7668 0.1837 0.3936 0.094 Uiso 1 1 calc R . . 
C36B C 0.7047(5) 0.2150(6) 0.3327(4) 0.072(4) Uani 1 1 d . . . 
H36B H 0.6877 0.2442 0.3501 0.087 Uiso 1 1 calc R . . 
C41B C 0.7802(4) 0.0069(4) 0.1928(3) 0.048(2) Uani 1 1 d . . . 
C42B C 0.7537(4) 0.0510(4) 0.2165(3) 0.053(3) Uani 1 1 d . . . 
H42B H 0.7134 0.0603 0.2036 0.064 Uiso 1 1 calc R . . 
C43B C 0.7860(5) 0.0810(4) 0.2584(4) 0.054(3) Uani 1 1 d . . . 
C44B C 0.8452(5) 0.0655(5) 0.2772(4) 0.057(3) Uani 1 1 d . . . 
H44B H 0.8672 0.0845 0.3070 0.069 Uiso 1 1 calc R . . 
C45B C 0.8721(5) 0.0232(5) 0.2534(4) 0.060(3) Uani 1 1 d . . . 
H45B H 0.9126 0.0146 0.2661 0.072 Uiso 1 1 calc R . . 
C46B C 0.8404(5) -0.0067(4) 0.2115(4) 0.056(3) Uani 1 1 d . . . 
H46B H 0.8588 -0.0360 0.1953 0.067 Uiso 1 1 calc R . . 
N51B N 0.6794(3) -0.0880(3) 0.0629(3) 0.0441(19) Uani 1 1 d . . . 
C51B C 0.6652(5) -0.0329(5) 0.0741(4) 0.086(4) Uani 1 1 d . . . 
H51B H 0.6316 -0.0143 0.0531 0.103 Uiso 1 1 calc R . . 
C52B C 0.6967(5) -0.0023(4) 0.1143(4) 0.091(4) Uani 1 1 d . . . 
H52B H 0.6852 0.0377 0.1194 0.109 Uiso 1 1 calc R . . 
C53B C 0.7447(4) -0.0261(4) 0.1484(3) 0.051(3) Uani 1 1 d . . . 
C54B C 0.7575(4) -0.0840(4) 0.1363(4) 0.059(3) Uani 1 1 d . . . 
H54B H 0.7895 -0.1046 0.1577 0.071 Uiso 1 1 calc R . . 
C55B C 0.7252(4) -0.1125(4) 0.0945(3) 0.056(3) Uani 1 1 d . . . 
H55B H 0.7363 -0.1521 0.0876 0.068 Uiso 1 1 calc R . . 
N100 N 0.4082(4) 0.5305(5) 0.4276(4) 0.063(2) Uani 1 1 d . . . 
O101 O 0.4322(4) 0.5098(4) 0.3955(4) 0.104(3) Uani 1 1 d . . . 
O102 O 0.3990(5) 0.5000(4) 0.4619(3) 0.112(3) Uani 1 1 d . . . 
O103 O 0.3882(3) 0.5812(3) 0.4220(3) 0.075(2) Uani 1 1 d . . . 
N110 N 0.0000(8) 0.5019(9) 0.0175(6) 0.039(5) Uani 0.50 1 d P . . 
O111 O 0.0125(7) 0.4959(7) 0.0636(6) 0.092(5) Uani 0.50 1 d P . . 
O112 O -0.0341(4) 0.5318(3) 0.0015(3) 0.073(2) Uani 1 1 d . . . 
N120 N -0.2791(14) 0.7876(14) 0.0067(11) 0.149(10) Uiso 0.50 1 d P . . 
O121 O -0.217(2) 0.798(2) 0.0062(18) 0.33(2) Uiso 0.50 1 d P . . 
O122 O -0.2500 0.7500 0.0000 0.127(5) Uiso 1 2 d S . . 
O123 O -0.2422(10) 0.7627(10) 0.0454(9) 0.139(8) Uiso 0.50 1 d P . . 
O200 O 0.2567(3) 0.6325(3) 0.0796(3) 0.078(2) Uani 1 1 d . . . 
C201 C 0.3088(6) 0.6017(6) 0.0743(5) 0.095(4) Uani 1 1 d . . . 
H20A H 0.3235 0.5753 0.1038 0.114 Uiso 1 1 calc . . . 
H20B H 0.3397 0.6316 0.0732 0.114 Uiso 1 1 calc . . . 
C202 C 0.2967(6) 0.5655(7) 0.0283(5) 0.121(5) Uani 1 1 d . . . 
H20C H 0.3327 0.5451 0.0256 0.182 Uiso 1 1 calc R . . 
H20D H 0.2828 0.5917 -0.0009 0.182 Uiso 1 1 calc R . . 
H20E H 0.2665 0.5356 0.0296 0.182 Uiso 1 1 calc R . . 
C203 C 0.2642(6) 0.6719(5) 0.1202(4) 0.077(4) Uani 1 1 d . . . 
H20F H 0.2934 0.7030 0.1172 0.092 Uiso 1 1 calc . . . 
H20G H 0.2800 0.6494 0.1518 0.092 Uiso 1 1 calc . . . 
C204 C 0.2089(6) 0.7016(6) 0.1228(4) 0.093(4) Uani 1 1 d . . . 
H20H H 0.2163 0.7288 0.1519 0.139 Uiso 1 1 calc R . . 
H20I H 0.1801 0.6711 0.1264 0.139 Uiso 1 1 calc R . . 
H20J H 0.1936 0.7247 0.0919 0.139 Uiso 1 1 calc R . . 
S10S S 0.14795(11) 0.62717(12) -0.04580(9) 0.0562(7) Uani 1 1 d . . . 
O11S O 0.1015(3) 0.6329(3) -0.0938(2) 0.0600(17) Uani 1 1 d . . . 
C11S C 0.1774(5) 0.6993(5) -0.0312(4) 0.080(4) Uani 1 1 d . . . 
H11C H 0.2000 0.7108 -0.0554 0.120 Uiso 1 1 calc R . . 
H11D H 0.2032 0.6992 0.0028 0.120 Uiso 1 1 calc R . . 
H11E H 0.1455 0.7282 -0.0329 0.120 Uiso 1 1 calc R . . 
C12S C 0.1110(4) 0.6206(4) 0.0031(3) 0.061(3) Uani 1 1 d . . . 
H12C H 0.0914 0.5815 0.0008 0.091 Uiso 1 1 calc R . . 
H12D H 0.0819 0.6528 -0.0001 0.091 Uiso 1 1 calc R . . 
H12E H 0.1395 0.6240 0.0358 0.091 Uiso 1 1 calc R . . 
S20S S 0.0382(3) 0.3904(3) 0.2735(3) 0.091(2) Uani 0.50 1 d P . . 
O21S O 0.0198(6) 0.4558(6) 0.2754(5) 0.076(5) Uani 0.50 1 d P . . 
C21S C 0.0566(14) 0.3843(12) 0.2124(9) 0.096(9) Uani 0.50 1 d P . . 
C22S C -0.0191(14) 0.3477(12) 0.2667(11) 0.112(12) Uani 0.50 1 d P . . 
S30S S 0.0505(3) 0.81753(18) 0.04064(16) 0.078(2) Uani 0.760(13) 1 d P . . 
S31S S 0.101(2) 0.8362(11) 0.0266(14) 0.24(2) Uani 0.240(13) 1 d P . . 
O31S O 0.0708(4) 0.7631(4) 0.0188(3) 0.112(3) Uani 1 1 d . . . 
C31S C 0.1057(9) 0.8481(7) 0.0835(6) 0.153(7) Uani 1 1 d . . . 
C32S C 0.0370(6) 0.8767(5) -0.0047(4) 0.089(4) Uani 1 1 d . . . 
S40S S 0.3780(3) 0.4165(2) 0.08622(17) 0.063(2) Uani 0.686(14) 1 d P . . 
S41S S 0.4257(12) 0.3990(11) 0.0939(6) 0.171(10) Uani 0.314(14) 1 d P . . 
O41S O 0.3951(4) 0.3826(3) 0.1368(3) 0.087(2) Uani 1 1 d . . . 
C41S C 0.3838(7) 0.3712(6) 0.0389(5) 0.121(5) Uani 1 1 d . . . 
C42S C 0.4413(7) 0.4640(7) 0.0876(6) 0.125(6) Uani 1 1 d . . . 
S50S S 0.517(3) 0.0469(14) 0.1830(12) 0.42(3) Uani 0.33 1 d P . . 
S51S S 0.5720(6) 0.0415(5) 0.1753(5) 0.040(3) Uani 0.33 1 d P . . 
S52S S 0.5785(5) 0.0459(5) 0.2023(7) 0.054(4) Uani 0.33 1 d P . . 
O51S O 0.6111(4) 0.0799(3) 0.1670(4) 0.119(4) Uani 1 1 d . . . 
C51S C 0.5506(12) -0.0225(10) 0.1365(10) 0.105(10) Uani 0.50 1 d P . . 
C52S C 0.5873(16) 0.0361(18) 0.2198(13) 0.068(14) Uiso 0.50 1 d P . . 
C53S C 0.5765(14) 0.0784(13) 0.2674(12) 0.126(10) Uiso 0.50 1 d P . . 
C54S C 0.6164(17) -0.0062(18) 0.2312(14) 0.139(13) Uiso 0.50 1 d P . . 

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 
Pd1 0.0399(4) 0.0347(4) 0.0392(4) 0.0007(4) 0.0079(3) -0.0002(4) 
N11A 0.032(4) 0.038(5) 0.046(5) -0.003(3) 0.012(4) -0.002(3) 
C11A 0.034(5) 0.048(6) 0.053(6) 0.007(5) 0.008(5) 0.006(5) 
C12A 0.047(6) 0.033(6) 0.049(6) 0.004(4) 0.015(5) 0.000(4) 
C13A 0.042(6) 0.042(6) 0.039(5) -0.003(4) 0.017(5) -0.012(4) 
C14A 0.037(6) 0.065(7) 0.057(6) 0.008(5) 0.020(5) 0.007(5) 
C15A 0.048(6) 0.056(7) 0.047(6) 0.011(5) 0.013(5) 0.019(5) 
C21A 0.044(6) 0.033(6) 0.040(5) -0.014(4) 0.015(4) -0.005(4) 
C22A 0.048(6) 0.040(6) 0.035(5) -0.010(4) 0.021(4) -0.015(5) 
C23A 0.051(6) 0.049(6) 0.040(5) -0.002(5) 0.025(4) -0.011(5) 
C24A 0.070(7) 0.056(7) 0.047(6) -0.010(5) 0.039(5) -0.016(6) 
C25A 0.049(7) 0.051(7) 0.075(8) -0.011(6) 0.027(6) -0.001(5) 
C26A 0.048(6) 0.041(6) 0.060(6) -0.005(5) 0.025(5) 0.000(5) 
C31A 0.041(6) 0.059(7) 0.032(5) 0.005(4) 0.013(4) -0.019(5) 
C32A 0.049(6) 0.040(6) 0.035(5) 0.007(4) 0.018(5) -0.009(5) 
C33A 0.057(6) 0.036(6) 0.043(6) 0.009(5) -0.001(5) -0.020(5) 
C34A 0.066(7) 0.050(7) 0.034(6) 0.022(5) 0.005(5) -0.011(5) 
C35A 0.088(9) 0.070(8) 0.039(6) 0.016(6) 0.020(6) -0.043(7) 
C36A 0.076(8) 0.065(8) 0.046(6) 0.000(5) 0.031(6) -0.027(6) 
C41A 0.042(5) 0.032(6) 0.045(6) 0.016(4) 0.007(4) -0.004(4) 
C42A 0.048(6) 0.035(6) 0.048(6) 0.008(4) -0.004(5) 0.000(5) 
C43A 0.048(6) 0.036(6) 0.029(5) 0.007(4) 0.000(4) 0.000(5) 
C44A 0.068(7) 0.027(6) 0.041(5) -0.002(4) -0.003(5) -0.001(5) 
C45A 0.064(7) 0.034(6) 0.054(6) 0.010(5) 0.004(5) -0.010(5) 
C46A 0.064(7) 0.029(6) 0.063(6) 0.012(5) 0.009(5) -0.009(5) 
N51A 0.034(4) 0.025(4) 0.043(4) 0.004(3) 0.005(3) 0.004(3) 
C51A 0.051(6) 0.032(5) 0.039(5) 0.000(4) 0.010(5) 0.005(5) 
C52A 0.054(6) 0.028(6) 0.056(6) 0.007(4) 0.026(5) 0.002(4) 
C53A 0.052(6) 0.026(5) 0.033(5) -0.001(4) 0.007(4) -0.002(4) 
C54A 0.066(7) 0.019(5) 0.053(6) 0.004(4) 0.014(5) 0.002(5) 
C55A 0.042(6) 0.040(6) 0.055(6) -0.003(5) 0.012(5) 0.012(5) 
N11B 0.041(5) 0.034(4) 0.033(4) -0.006(3) 0.015(3) -0.004(3) 
C11B 0.042(6) 0.041(6) 0.043(5) -0.012(4) 0.015(5) 0.001(4) 
C12B 0.036(5) 0.050(6) 0.049(6) -0.010(5) 0.010(5) 0.003(4) 
C13B 0.043(6) 0.037(6) 0.049(6) -0.008(4) 0.018(5) -0.013(4) 
C14B 0.056(7) 0.073(8) 0.054(7) -0.027(5) 0.021(6) 0.002(6) 
C15B 0.048(6) 0.062(7) 0.046(6) -0.012(5) 0.020(5) 0.001(5) 
C21B 0.045(6) 0.065(8) 0.048(6) -0.012(5) 0.013(5) -0.013(5) 
C22B 0.061(7) 0.067(7) 0.043(6) -0.020(5) 0.022(6) -0.026(6) 
C23B 0.046(7) 0.091(9) 0.035(6) -0.004(6) 0.024(5) -0.018(6) 
C24B 0.074(9) 0.091(10) 0.065(8) -0.047(7) 0.048(7) -0.043(7) 
C25B 0.054(7) 0.071(8) 0.096(10) -0.039(7) 0.035(7) -0.020(6) 
C26B 0.047(7) 0.085(9) 0.078(8) -0.028(7) 0.025(6) -0.017(6) 
C31B 0.071(8) 0.080(8) 0.033(6) -0.018(5) 0.022(5) -0.048(6) 
C33B 0.058(6) 0.066(7) 0.035(5) 0.007(5) -0.003(5) -0.027(6) 
C32B 0.056(7) 0.056(7) 0.039(6) -0.004(5) 0.005(5) -0.028(5) 
C34B 0.099(9) 0.075(8) 0.036(6) 0.008(6) 0.001(6) -0.046(8) 
C35B 0.081(9) 0.116(11) 0.031(6) 0.010(7) -0.001(6) -0.054(8) 
C36B 0.067(8) 0.114(10) 0.042(6) -0.017(6) 0.026(6) -0.054(7) 
C41B 0.056(7) 0.033(6) 0.044(6) 0.018(5) -0.006(5) -0.009(5) 
C42B 0.049(6) 0.047(7) 0.052(6) 0.018(5) -0.009(5) -0.012(5) 
C43B 0.071(8) 0.045(7) 0.039(6) 0.018(5) 0.001(6) -0.012(6) 
C44B 0.067(8) 0.053(7) 0.044(6) 0.023(5) -0.002(6) -0.027(6) 
C45B 0.049(7) 0.069(8) 0.052(7) 0.026(6) -0.005(6) -0.014(6) 
C46B 0.065(7) 0.048(6) 0.049(6) 0.020(5) 0.003(6) -0.016(5) 
N51B 0.048(5) 0.033(5) 0.045(5) 0.000(4) -0.001(4) 0.003(4) 
C51B 0.074(8) 0.043(7) 0.104(10) -0.020(6) -0.048(7) 0.020(6) 
C52B 0.107(10) 0.032(6) 0.091(8) -0.010(6) -0.056(8) 0.020(6) 
C53B 0.061(7) 0.039(6) 0.046(6) 0.015(5) 0.001(5) -0.004(5) 
C54B 0.060(7) 0.052(7) 0.053(6) 0.005(5) -0.010(5) 0.021(5) 
C55B 0.054(6) 0.062(7) 0.046(6) -0.012(5) 0.000(5) 0.012(5) 
N100 0.061(6) 0.049(7) 0.081(7) 0.001(6) 0.020(5) -0.022(5) 
O101 0.090(7) 0.107(7) 0.130(8) -0.023(6) 0.056(6) -0.006(5) 
O102 0.167(10) 0.069(6) 0.101(7) 0.035(5) 0.035(7) -0.004(6) 
O103 0.078(5) 0.034(5) 0.108(6) 0.012(4) 0.012(5) -0.003(4) 
N110 0.028(9) 0.038(10) 0.042(12) -0.026(12) -0.010(11) -0.002(7) 
O111 0.106(14) 0.112(14) 0.052(10) -0.018(9) 0.008(10) 0.048(10) 
O112 0.080(6) 0.062(6) 0.083(6) -0.010(4) 0.032(5) 0.001(4) 
O200 0.075(5) 0.082(5) 0.069(5) -0.013(5) 0.006(4) 0.003(5) 
C201 0.075(9) 0.094(10) 0.102(11) -0.004(8) -0.006(8) 0.020(7) 
C202 0.095(11) 0.158(14) 0.104(12) -0.047(10) 0.012(9) 0.022(10) 
C203 0.121(11) 0.039(7) 0.066(8) 0.017(6) 0.014(7) -0.018(7) 
C204 0.123(12) 0.115(11) 0.039(7) -0.006(6) 0.019(7) 0.016(9) 
S10S 0.0563(16) 0.0645(18) 0.0452(14) 0.0046(13) 0.0075(12) 0.0095(15) 
O11S 0.077(5) 0.066(4) 0.038(4) -0.003(3) 0.016(3) 0.019(4) 
C11S 0.092(9) 0.079(8) 0.066(7) 0.016(6) 0.013(7) -0.035(7) 
C12S 0.060(7) 0.071(8) 0.045(6) 0.010(5) 0.003(5) -0.002(5) 
S20S 0.103(5) 0.064(5) 0.092(5) -0.006(4) -0.001(4) 0.001(4) 
O21S 0.095(13) 0.039(9) 0.097(12) -0.023(7) 0.027(9) 0.004(8) 
C21S 0.14(3) 0.10(2) 0.065(17) 0.012(14) 0.047(17) 0.047(18) 
C22S 0.12(3) 0.085(19) 0.12(3) 0.076(19) 0.002(19) 0.013(18) 
S30S 0.123(5) 0.048(3) 0.063(3) 0.005(2) 0.022(3) 0.012(2) 
S31S 0.43(5) 0.087(17) 0.32(4) 0.01(2) 0.27(4) 0.08(2) 
O31S 0.153(9) 0.069(6) 0.108(7) -0.022(5) 0.020(6) 0.010(6) 
C31S 0.191(18) 0.116(14) 0.111(13) -0.002(10) -0.040(13) 0.025(12) 
C32S 0.131(11) 0.061(8) 0.063(7) 0.019(6) -0.002(7) 0.001(8) 
S40S 0.061(4) 0.064(3) 0.073(3) 0.021(2) 0.031(3) 0.018(2) 
S41S 0.16(2) 0.27(2) 0.084(11) 0.004(12) 0.031(12) 0.047(19) 
O41S 0.116(7) 0.086(6) 0.072(5) 0.019(4) 0.047(5) 0.031(5) 
C41S 0.178(15) 0.114(11) 0.067(9) -0.005(8) 0.020(9) -0.029(11) 
C42S 0.140(14) 0.107(12) 0.119(12) 0.011(9) 0.012(10) -0.070(11) 
S50S 0.74(9) 0.28(3) 0.19(3) 0.06(2) -0.01(5) -0.21(5) 
S51S 0.030(5) 0.045(6) 0.048(6) -0.019(5) 0.013(6) -0.012(4) 
S52S 0.043(6) 0.021(6) 0.079(10) 0.026(7) -0.024(8) -0.018(4) 
O51S 0.089(7) 0.066(6) 0.172(9) 0.031(6) -0.028(6) -0.029(5) 
C51S 0.15(3) 0.068(17) 0.11(2) -0.059(15) 0.055(19) -0.057(16) 

_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 
Pd1 N11A 2.025(7) . ? 
Pd1 N51A 2.024(7) 5_655 ? 
Pd1 N51B 2.028(7) 5_655 ? 
Pd1 N11B 2.030(6) . ? 
N11A C15A 1.343(11) . ? 
N11A C11A 1.345(10) . ? 
C11A C12A 1.358(11) . ? 
C12A C13A 1.387(11) . ? 
C13A C14A 1.380(11) . ? 
C13A C21A 1.485(11) . ? 
C14A C15A 1.376(12) . ? 
C21A C26A 1.386(11) . ? 
C21A C22A 1.408(11) . ? 
C22A C23A 1.383(11) . ? 
C23A C24A 1.413(12) . ? 
C23A C31A 1.486(12) . ? 
C24A C25A 1.370(12) . ? 
C25A C26A 1.388(12) . ? 
C31A C32A 1.393(11) . ? 
C31A C36A 1.408(11) . ? 
C32A C33A 1.390(12) . ? 
C33A C34A 1.375(11) . ? 
C33A C41A 1.489(12) . ? 
C34A C35A 1.374(13) . ? 
C35A C36A 1.373(14) . ? 
C41A C46A 1.389(11) . ? 
C41A C42A 1.391(11) . ? 
C42A C43A 1.388(12) . ? 
C43A C44A 1.395(11) . ? 
C43A C53A 1.497(11) . ? 
C44A C45A 1.374(12) . ? 
C45A C46A 1.372(12) . ? 
N51A C51A 1.329(10) . ? 
N51A C55A 1.347(9) . ? 
N51A Pd1 2.024(7) 5_655 ? 
C51A C52A 1.375(11) . ? 
C52A C53A 1.385(11) . ? 
C53A C54A 1.399(12) . ? 
C54A C55A 1.383(11) . ? 
N11B C11B 1.326(10) . ? 
N11B C15B 1.334(10) . ? 
C11B C12B 1.365(11) . ? 
C12B C13B 1.390(11) . ? 
C13B C14B 1.367(12) . ? 
C13B C21B 1.479(12) . ? 
C14B C15B 1.388(12) . ? 
C21B C22B 1.364(13) . ? 
C21B C26B 1.422(13) . ? 
C22B C23B 1.410(12) . ? 
C23B C24B 1.417(14) . ? 
C23B C31B 1.515(14) . ? 
C24B C25B 1.373(15) . ? 
C25B C26B 1.369(13) . ? 
C31B C32B 1.383(13) . ? 
C31B C36B 1.432(12) . ? 
C33B C34B 1.396(12) . ? 
C33B C32B 1.416(13) . ? 
C33B C43B 1.467(13) . ? 
C34B C35B 1.346(15) . ? 
C35B C36B 1.419(16) . ? 
C41B C42B 1.403(13) . ? 
C41B C46B 1.414(13) . ? 
C41B C53B 1.489(12) . ? 
C42B C43B 1.382(12) . ? 
C43B C44B 1.404(13) . ? 
C44B C45B 1.383(13) . ? 
C45B C46B 1.376(13) . ? 
N51B C51B 1.324(11) . ? 
N51B C55B 1.321(10) . ? 
N51B Pd1 2.028(7) 5_655 ? 
C51B C52B 1.351(13) . ? 
C52B C53B 1.382(12) . ? 
C53B C54B 1.379(12) . ? 
C54B C55B 1.365(12) . ? 
N100 O103 1.215(10) . ? 
N100 O102 1.223(10) . ? 
N100 O101 1.243(11) . ? 
N110 N110 0.96(3) 5_565 ? 
N110 O112 1.052(19) . ? 
N110 O111 1.230(18) . ? 
N110 O112 1.30(2) 5_565 ? 
O112 N110 1.30(2) 5_565 ? 
N120 O122 1.12(3) . ? 
N120 O123 1.32(3) . ? 
N120 O121 1.48(5) . ? 
O121 O122 1.31(5) . ? 
O121 O123 1.56(5) . ? 
O122 N120 1.12(3) 7_465 ? 
O122 O123 1.24(2) 7_465 ? 
O122 O123 1.24(2) . ? 
O122 O121 1.31(5) 7_465 ? 
O200 C203 1.392(12) . ? 
O200 C201 1.441(13) . ? 
C201 C202 1.461(16) . ? 
C203 C204 1.476(15) . ? 
S10S O11S 1.493(6) . ? 
S10S C11S 1.753(10) . ? 
S10S C12S 1.773(9) . ? 
S20S C22S 1.44(2) 2 ? 
S20S O21S 1.521(13) . ? 
S20S C22S 1.62(3) . ? 
S20S C21S 1.83(2) . ? 
S20S S20S 1.937(14) 2 ? 
O21S O21S 1.47(3) 2 ? 
C21S C22S 1.42(3) 2 ? 
C22S C21S 1.42(3) 2 ? 
C22S S20S 1.44(2) 2 ? 
C22S C22S 1.43(6) 2 ? 
S30S S31S 1.41(4) . ? 
S30S O31S 1.479(9) . ? 
S30S C31S 1.665(16) . ? 
S30S C32S 1.784(11) . ? 
S31S C31S 1.56(3) . ? 
S31S O31S 1.77(3) . ? 
S31S C32S 1.79(4) . ? 
S40S S41S 1.15(2) . ? 
S40S O41S 1.542(8) . ? 
S40S C41S 1.673(14) . ? 
S40S C42S 1.817(15) . ? 
S41S C42S 1.51(2) . ? 
S41S O41S 1.56(2) . ? 
S41S C41S 1.70(2) . ? 
S50S S51S 1.38(6) . ? 
S50S S52S 1.42(6) . ? 
S50S C52S 1.74(5) . ? 
S50S O51S 2.48(5) . ? 
S50S C51S 2.27(5) . ? 
S51S S52S 0.725(16) . ? 
S51S O51S 1.314(13) . ? 
S51S C51S 1.77(2) . ? 
S51S C52S 1.19(4) . ? 
S51S C54S 1.94(4) . ? 
S52S C52S 0.52(3) . ? 
S52S O51S 1.568(18) . ? 
S52S C54S 1.55(4) . ? 
S52S C53S 1.93(4) . ? 
C52S C54S 1.16(4) . ? 
C52S C53S 1.68(5) . ? 

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 
N11A Pd1 N51A 176.2(3) . 5_655 ? 
N11A Pd1 N51B 90.7(3) . 5_655 ? 
N51A Pd1 N51B 90.6(3) 5_655 5_655 ? 
N11A Pd1 N11B 90.1(3) . . ? 
N51A Pd1 N11B 88.3(3) 5_655 . ? 
N51B Pd1 N11B 175.8(3) 5_655 . ? 
C15A N11A C11A 115.7(7) . . ? 
C15A N11A Pd1 122.8(6) . . ? 
C11A N11A Pd1 121.5(6) . . ? 
N11A C11A C12A 123.3(8) . . ? 
C11A C12A C13A 120.3(8) . . ? 
C14A C13A C12A 117.4(8) . . ? 
C14A C13A C21A 121.4(8) . . ? 
C12A C13A C21A 121.2(8) . . ? 
C15A C14A C13A 118.5(8) . . ? 
N11A C15A C14A 124.6(8) . . ? 
C26A C21A C22A 119.0(8) . . ? 
C26A C21A C13A 120.7(8) . . ? 
C22A C21A C13A 120.2(8) . . ? 
C23A C22A C21A 121.1(8) . . ? 
C22A C23A C24A 117.7(9) . . ? 
C22A C23A C31A 120.6(8) . . ? 
C24A C23A C31A 121.7(8) . . ? 
C25A C24A C23A 122.0(9) . . ? 
C24A C25A C26A 119.1(9) . . ? 
C21A C26A C25A 121.0(9) . . ? 
C32A C31A C36A 116.2(9) . . ? 
C32A C31A C23A 122.4(8) . . ? 
C36A C31A C23A 121.3(9) . . ? 
C33A C32A C31A 123.0(8) . . ? 
C34A C33A C32A 118.5(10) . . ? 
C34A C33A C41A 118.9(9) . . ? 
C32A C33A C41A 122.5(8) . . ? 
C35A C34A C33A 120.3(10) . . ? 
C34A C35A C36A 120.9(9) . . ? 
C35A C36A C31A 121.0(10) . . ? 
C46A C41A C42A 116.8(9) . . ? 
C46A C41A C33A 122.7(8) . . ? 
C42A C41A C33A 120.5(8) . . ? 
C41A C42A C43A 122.2(8) . . ? 
C44A C43A C42A 118.6(9) . . ? 
C44A C43A C53A 122.4(9) . . ? 
C42A C43A C53A 119.0(8) . . ? 
C45A C44A C43A 120.2(9) . . ? 
C46A C45A C44A 119.8(9) . . ? 
C45A C46A C41A 122.3(9) . . ? 
C51A N51A C55A 118.1(7) . . ? 
C51A N51A Pd1 119.2(6) . 5_655 ? 
C55A N51A Pd1 122.5(6) . 5_655 ? 
N51A C51A C52A 122.3(8) . . ? 
C51A C52A C53A 121.1(8) . . ? 
C52A C53A C54A 116.4(8) . . ? 
C52A C53A C43A 122.5(8) . . ? 
C54A C53A C43A 121.0(8) . . ? 
C55A C54A C53A 119.5(8) . . ? 
N51A C55A C54A 122.6(8) . . ? 
C11B N11B C15B 117.4(7) . . ? 
C11B N11B Pd1 119.3(6) . . ? 
C15B N11B Pd1 123.3(6) . . ? 
N11B C11B C12B 122.6(8) . . ? 
C11B C12B C13B 120.8(8) . . ? 
C14B C13B C12B 116.5(8) . . ? 
C14B C13B C21B 122.2(9) . . ? 
C12B C13B C21B 121.3(8) . . ? 
C13B C14B C15B 119.7(9) . . ? 
N11B C15B C14B 123.0(9) . . ? 
C22B C21B C26B 119.5(9) . . ? 
C22B C21B C13B 120.7(9) . . ? 
C26B C21B C13B 119.8(9) . . ? 
C21B C22B C23B 122.0(10) . . ? 
C22B C23B C24B 116.3(10) . . ? 
C22B C23B C31B 119.3(10) . . ? 
C24B C23B C31B 124.4(10) . . ? 
C25B C24B C23B 122.2(10) . . ? 
C24B C25B C26B 119.9(11) . . ? 
C25B C26B C21B 119.9(11) . . ? 
C32B C31B C36B 117.9(11) . . ? 
C32B C31B C23B 123.9(9) . . ? 
C36B C31B C23B 118.2(10) . . ? 
C34B C33B C32B 116.6(11) . . ? 
C34B C33B C43B 120.7(10) . . ? 
C32B C33B C43B 122.5(8) . . ? 
C31B C32B C33B 123.9(10) . . ? 
C35B C34B C33B 121.2(12) . . ? 
C34B C35B C36B 123.2(11) . . ? 
C35B C36B C31B 117.2(11) . . ? 
C42B C41B C46B 119.9(9) . . ? 
C42B C41B C53B 120.0(9) . . ? 
C46B C41B C53B 120.1(10) . . ? 
C43B C42B C41B 120.4(9) . . ? 
C42B C43B C44B 118.6(11) . . ? 
C42B C43B C33B 119.1(10) . . ? 
C44B C43B C33B 122.2(9) . . ? 
C45B C44B C43B 121.4(10) . . ? 
C46B C45B C44B 120.3(10) . . ? 
C45B C46B C41B 119.2(10) . . ? 
C51B N51B C55B 116.1(8) . . ? 
C51B N51B Pd1 120.0(6) . 5_655 ? 
C55B N51B Pd1 123.9(6) . 5_655 ? 
N51B C51B C52B 122.4(9) . . ? 
C51B C52B C53B 123.4(10) . . ? 
C54B C53B C52B 112.7(9) . . ? 
C54B C53B C41B 123.0(8) . . ? 
C52B C53B C41B 124.3(9) . . ? 
C55B C54B C53B 121.6(9) . . ? 
N51B C55B C54B 123.7(9) . . ? 
O103 N100 O102 118.3(11) . . ? 
O103 N100 O101 118.9(11) . . ? 
O102 N100 O101 122.4(11) . . ? 
N110 N110 O112 80(2) 5_565 . ? 
N110 N110 O111 163(3) 5_565 . ? 
O112 N110 O111 117.6(18) . . ? 
N110 N110 O112 53.0(18) 5_565 5_565 ? 
O112 N110 O112 132.9(16) . 5_565 ? 
O111 N110 O112 109.5(18) . 5_565 ? 
N110 O112 N110 47.1(16) . 5_565 ? 
O122 N120 O123 60.7(18) . . ? 
O122 N120 O121 58(2) . . ? 
O123 N120 O121 68(2) . . ? 
O122 O121 N120 47(2) . . ? 
O122 O121 O123 50.4(19) . . ? 
N120 O121 O123 51(2) . . ? 
N120 O122 N120 180(3) 7_465 . ? 
N120 O122 O123 67.3(15) 7_465 7_465 ? 
N120 O122 O123 112.7(15) . 7_465 ? 
N120 O122 O123 112.7(15) 7_465 . ? 
N120 O122 O123 67.3(15) . . ? 
O123 O122 O123 180(2) 7_465 . ? 
N120 O122 O121 105(2) 7_465 . ? 
N120 O122 O121 75(2) . . ? 
O123 O122 O121 105(2) 7_465 . ? 
O123 O122 O121 75(2) . . ? 
N120 O122 O121 75(2) 7_465 7_465 ? 
N120 O122 O121 105(2) . 7_465 ? 
O123 O122 O121 75(2) 7_465 7_465 ? 
O123 O122 O121 105(2) . 7_465 ? 
O121 O122 O121 180(5) . 7_465 ? 
O122 O123 N120 52.0(16) . . ? 
O122 O123 O121 54.1(19) . . ? 
N120 O123 O121 61(2) . . ? 
C203 O200 C201 115.7(10) . . ? 
O200 C201 C202 111.0(10) . . ? 
O200 C203 C204 112.3(10) . . ? 
O11S S10S C11S 106.5(4) . . ? 
O11S S10S C12S 106.5(4) . . ? 
C11S S10S C12S 98.2(5) . . ? 
C22S S20S O21S 128.2(15) 2 . ? 
C22S S20S C22S 55(2) 2 . ? 
O21S S20S C22S 109.1(12) . . ? 
C22S S20S C21S 49.6(13) 2 . ? 
O21S S20S C21S 103.6(10) . . ? 
C22S S20S C21S 103.1(19) . . ? 
C22S S20S S20S 55.1(13) 2 2 ? 
O21S S20S S20S 78.3(6) . 2 ? 
C22S S20S S20S 46.6(9) . 2 ? 
C21S S20S S20S 77.4(10) . 2 ? 
O21S O21S S20S 95.0(6) 2 . ? 
C22S C21S S20S 50.6(12) 2 . ? 
C21S C22S S20S 79.8(16) 2 2 ? 
C21S C22S C22S 143.9(15) 2 2 ? 
S20S C22S C22S 68.9(19) 2 2 ? 
C21S C22S S20S 102(2) 2 . ? 
S20S C22S S20S 78.3(13) 2 . ? 
C22S C22S S20S 55.8(16) 2 . ? 
S31S S30S O31S 75.6(10) . . ? 
S31S S30S C31S 60.4(15) . . ? 
O31S S30S C31S 110.3(8) . . ? 
S31S S30S C32S 67.0(15) . . ? 
O31S S30S C32S 110.0(6) . . ? 
C31S S30S C32S 99.5(7) . . ? 
S30S S31S C31S 68.1(15) . . ? 
S30S S31S O31S 54.1(14) . . ? 
C31S S31S O31S 101.6(19) . . ? 
S30S S31S C32S 66.6(18) . . ? 
C31S S31S C32S 103.5(16) . . ? 
O31S S31S C32S 98(2) . . ? 
S30S O31S S31S 50.3(9) . . ? 
S31S C31S S30S 51.5(16) . . ? 
S31S C32S S30S 46.3(11) . . ? 
S41S S40S O41S 69.2(10) . . ? 
S41S S40S C41S 71.2(11) . . ? 
O41S S40S C41S 110.3(6) . . ? 
S41S S40S C42S 55.9(13) . . ? 
O41S S40S C42S 103.6(7) . . ? 
C41S S40S C42S 98.3(8) . . ? 
S40S S41S C42S 84.8(17) . . ? 
S40S S41S O41S 67.2(12) . . ? 
C42S S41S O41S 118.6(16) . . ? 
S40S S41S C41S 68.8(12) . . ? 
C42S S41S C41S 110.6(14) . . ? 
O41S S41S C41S 107.9(16) . . ? 
S40S O41S S41S 43.6(9) . . ? 
S40S C41S S41S 40.0(8) . . ? 
S41S C42S S40S 39.3(10) . . ? 
S51S S50S S52S 30.0(16) . . ? 
S51S S50S C52S 43(2) . . ? 
S52S S50S C52S 15.2(13) . . ? 
S51S S50S O51S 22.2(9) . . ? 
S52S S50S O51S 35.9(16) . . ? 
C52S S50S O51S 51(2) . . ? 
S51S S50S C51S 51.4(19) . . ? 
S52S S50S C51S 74(3) . . ? 
C52S S50S C51S 79(3) . . ? 
O51S S50S C51S 69.3(18) . . ? 
S52S S51S S50S 79(2) . . ? 
S52S S51S O51S 96.3(17) . . ? 
S50S S51S O51S 134.4(17) . . ? 
S52S S51S C51S 133(2) . . ? 
S50S S51S C51S 91.2(18) . . ? 
O51S S51S C51S 121.6(11) . . ? 
S52S S51S C52S 14(3) . . ? 
S50S S51S C52S 85(2) . . ? 
O51S S51S C52S 101(2) . . ? 
C51S S51S C52S 120(2) . . ? 
S52S S51S C54S 48(2) . . ? 
S50S S51S C54S 105.7(19) . . ? 
O51S S51S C54S 103.2(14) . . ? 
C51S S51S C54S 93.0(16) . . ? 
C52S S51S C54S 33.7(19) . . ? 
S51S S52S S50S 71(2) . . ? 
S51S S52S C52S 145(7) . . ? 
S50S S52S C52S 119(5) . . ? 
S51S S52S O51S 56.4(16) . . ? 
S50S S52S O51S 111.9(18) . . ? 
C52S S52S O51S 129(5) . . ? 
S51S S52S C54S 112(3) . . ? 
S50S S52S C54S 127.4(18) . . ? 
C52S S52S C54S 34(5) . . ? 
O51S S52S C54S 111.6(16) . . ? 
S51S S52S C53S 161(2) . . ? 
S50S S52S C53S 95(2) . . ? 
C52S S52S C53S 53(6) . . ? 
O51S S52S C53S 121.0(12) . . ? 
C54S S52S C53S 87.1(19) . . ? 
S51S O51S S52S 27.4(5) . . ? 
S51S O51S S50S 23.3(11) . . ? 
S52S O51S S50S 32.1(9) . . ? 
S51S C51S S50S 37.3(13) . . ? 
C54S C52S S52S 132(7) . . ? 
C54S C52S C53S 116(4) . . ? 
S52S C52S C53S 112(6) . . ? 
C54S C52S S51S 112(4) . . ? 
S52S C52S S51S 20(4) . . ? 
C53S C52S S51S 132(3) . . ? 
C54S C52S S50S 133(4) . . ? 
S52S C52S S50S 46(4) . . ? 
C53S C52S S50S 94(3) . . ? 
S51S C52S S50S 52(2) . . ? 
C52S C53S S52S 14.4(13) . . ? 
C52S C54S S52S 15(2) . . ? 
C52S C54S S51S 35(2) . . ? 
S52S C54S S51S 20.3(9) . . ? 

_diffrn_measured_fraction_theta_max    1.000 
_diffrn_reflns_theta_full              25.00 
_diffrn_measured_fraction_theta_full   1.000 
_refine_diff_density_max    0.555 
_refine_diff_density_min   -0.604 
_refine_diff_density_rms    0.119