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

data_global
_journal_coden_Cambridge      182
_publ_requested_journal       'Chemical Communications'

loop_
_publ_author_name
'Blake, A.'
'Bruce, D.'
'Fallis, Ian A.'
'Li, Wan-Sheung'
'Richtzenhain, Heiko'
'Schroder, Martin'

_publ_contact_author_name     	'Prof Martin Schroder'  
_publ_contact_author_address 
;
Prof Martin Schroder
School of Chemistry
University of Nottingham
University Park
Nottingham
NG7 2RD
UNITED KINGDOM
;

_publ_contact_author_email       'M.SCHRODER@NOTTINGHAM.AC.UK'

_publ_section_title
;
Metal-mediated Formation of Liquid Crystals: Synthesis, Structural
and Thermal Analysis of Palladium(II) Complexes of Crown Thioether
Derivatives
;



data_PDSMBA
_database_code_CSD                145062
_audit_creation_method            SHELXL 
_chemical_name_systematic 
; 
? 
; 
_chemical_name_common             ? 
_chemical_formula_moiety         'C26 H32 O6 Pd S4 2+, 2(B F4 -), C H2 Cl2' 
_chemical_formula_structural      ? 
_chemical_formula_analytical      ? 
_chemical_formula_sum            'C27 H34 B2 Cl2 F8 O6 Pd S4' 
_chemical_formula_weight          933.70 
_chemical_melting_point           ? 
_chemical_compound_source         ? 

loop_ 
_atom_type_symbol 
_atom_type_description 
_atom_type_scat_dispersion_real 
_atom_type_scat_dispersion_imag 
_atom_type_scat_source 
'C'  'C'   0.0033   0.0016 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'H'  'H'   0.0000   0.0000 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'B'  'B'   0.0013   0.0007 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'F'  'F'   0.0171   0.0103 
'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' 
'Pd'  'Pd'  -0.9988   1.0072 
'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            Triclinic 
_symmetry_space_group_name_H-M    P-1 

loop_ 
_symmetry_equiv_pos_as_xyz 
'x, y, z' 
'-x, -y, -z' 

_cell_length_a                    11.170(4) 
_cell_length_b                    11.157(4) 
_cell_length_c                    16.055(6) 
_cell_angle_alpha                 71.02(2) 
_cell_angle_beta                  81.38(2) 
_cell_angle_gamma                 69.97(2) 
_cell_volume                      1775.9(11) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     44
_cell_measurement_theta_min       10
_cell_measurement_theta_max       13

_exptl_crystal_description        tablet
_exptl_crystal_colour             yellow
_exptl_crystal_size_max           0.30 
_exptl_crystal_size_mid           0.20 
_exptl_crystal_size_min           0.12 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.746 
_exptl_crystal_density_method     ? 
_exptl_crystal_F_000              940 
_exptl_absorpt_coefficient_mu     0.991 
_exptl_absorpt_correction_type    psi-scan
_exptl_absorpt_correction_T_min   0.733
_exptl_absorpt_correction_T_max   0.959

_exptl_special_details 
; 
? 
; 

_diffrn_ambient_temperature       293(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoKa  
_diffrn_radiation_source         'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device       'Stoe Stadi-4 four-circle' 
_diffrn_measurement_method       'omega/2theta with on-line profile fitting'
_diffrn_standards_number          3
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   60 
_diffrn_standards_decay_%         none
_diffrn_reflns_number             10214 
_diffrn_reflns_av_R_equivalents   0.044 
_diffrn_reflns_av_sigmaI/netI     0.070 
_diffrn_reflns_limit_h_min       -13 
_diffrn_reflns_limit_h_max        13 
_diffrn_reflns_limit_k_min       -12 
_diffrn_reflns_limit_k_max        13 
_diffrn_reflns_limit_l_min        0 
_diffrn_reflns_limit_l_max        19 
_diffrn_reflns_theta_min          2.69 
_diffrn_reflns_theta_max          25.08 
_reflns_number_total              6305 
_reflns_number_observed           4416 
_reflns_observed_criterion        >2sigma(I) 

_computing_data_collection       'DIF4 (Stoe & Cie, 1992a)' 
_computing_cell_refinement        DIF4 
_computing_data_reduction        'REDU4 (Stoe & Cie, 1992b)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)' 
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)' 
_computing_molecular_graphics    'SHELXTL/PC version 5.03 (Siemens, 1994)' 
_computing_publication_material  'SHELXL93; PLATON (Spek, 2001)' 

_refine_special_details 
;
?
; 

_refine_ls_structure_factor_coef  Fsqd  
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme 
'calc w=1/[s^2^(Fo^2^)+( 0.092P)^2^+8.80P] 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     constr
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        none
_refine_ls_number_reflns          6282 
_refine_ls_number_parameters      303 
_refine_ls_number_restraints      20 
_refine_ls_R_factor_all           0.108 
_refine_ls_R_factor_obs           0.0719 
_refine_ls_wR_factor_all          0.204
_refine_ls_wR_factor_obs          0.172 
_refine_ls_goodness_of_fit_all    1.027 
_refine_ls_goodness_of_fit_obs    1.068 
_refine_ls_restrained_S_all       1.065 
_refine_ls_restrained_S_obs       1.084 
_refine_ls_shift/esd_max          0.082 
_refine_ls_shift/esd_mean         0.004 

loop_ 
_atom_site_label 
_atom_site_type_symbol 
_atom_site_fract_x 
_atom_site_fract_y 
_atom_site_fract_z 
_atom_site_U_iso_or_equiv 
_atom_site_thermal_displace_type 
_atom_site_occupancy 
_atom_site_calc_flag 
_atom_site_refinement_flags 
_atom_site_disorder_group 
Pd Pd 0.15975(6) 0.08698(6) 0.25212(4) 0.0295(2) Uani 1 d . . 
S1 S 0.1223(2) -0.1117(2) 0.27395(13) 0.0340(5) Uani 1 d . . 
C2 C -0.0383(9) -0.0807(9) 0.3235(6) 0.044(2) Uiso 1 d . . 
H2A H -0.0815(9) -0.1296(9) 0.3053(6) 0.053 Uiso 1 calc R . 
H2B H -0.0334(9) -0.1148(9) 0.3871(6) 0.053 Uiso 1 calc R . 
C3 C -0.1155(9) 0.0639(8) 0.2989(6) 0.044(2) Uiso 1 d . . 
H3A H -0.1982(9) 0.0760(8) 0.3300(6) 0.053 Uiso 1 calc R . 
H3B H -0.1285(9) 0.0977(8) 0.2360(6) 0.053 Uiso 1 calc R . 
S4 S -0.0268(2) 0.1534(2) 0.32954(14) 0.0381(5) Uani 1 d . . 
C5 C -0.1179(9) 0.3233(9) 0.2717(6) 0.051(2) Uiso 1 d . . 
H5A H -0.1408(9) 0.3250(9) 0.2153(6) 0.061 Uiso 1 calc R . 
H5B H -0.1962(9) 0.3509(9) 0.3058(6) 0.061 Uiso 1 calc R . 
C6 C -0.0455(9) 0.4224(9) 0.2561(6) 0.049(2) Uiso 1 d . . 
H6 H -0.1073(9) 0.5124(9) 0.2422(6) 0.059 Uiso 1 calc R . 
O6 O 0.0111(6) 0.3965(5) 0.3381(4) 0.0442(14) Uani 1 d . . 
C7 C 0.0575(9) 0.4186(9) 0.1821(6) 0.045(2) Uiso 1 d . . 
H7A H 0.0758(9) 0.5026(9) 0.1624(6) 0.054 Uiso 1 calc R . 
H7B H 0.0264(9) 0.4078(9) 0.1326(6) 0.054 Uiso 1 calc R . 
S8 S 0.2010(2) 0.2844(2) 0.21778(13) 0.0382(5) Uani 1 d . . 
C9 C 0.2867(9) 0.2841(9) 0.1122(6) 0.047(2) Uiso 1 d . . 
H9A H 0.2303(9) 0.2909(9) 0.0692(6) 0.057 Uiso 1 calc R . 
H9B H 0.3198(9) 0.3590(9) 0.0904(6) 0.057 Uiso 1 calc R . 
C10 C 0.3947(9) 0.1542(9) 0.1271(6) 0.047(2) Uiso 1 d . . 
H10A H 0.4545(9) 0.1541(9) 0.1651(6) 0.057 Uiso 1 calc R . 
H10B H 0.4392(9) 0.1494(9) 0.0710(6) 0.057 Uiso 1 calc R . 
S11 S 0.3456(2) 0.0068(2) 0.17591(13) 0.0377(5) Uani 1 d . . 
C12 C 0.2806(8) -0.0038(8) 0.0819(5) 0.040(2) Uiso 1 d . . 
H12A H 0.2176(8) 0.0812(8) 0.0561(5) 0.048 Uiso 1 calc R . 
H12B H 0.3487(8) -0.0196(8) 0.0377(5) 0.048 Uiso 1 calc R . 
C13 C 0.2193(8) -0.1131(8) 0.1055(5) 0.038(2) Uiso 1 d . . 
H13 H 0.2029(8) -0.1231(8) 0.0502(5) 0.045 Uiso 1 calc R . 
O13 O 0.3035(6) -0.2393(5) 0.1541(4) 0.0413(14) Uani 1 d . . 
C14 C 0.0951(8) -0.0935(8) 0.1603(5) 0.039(2) Uiso 1 d . . 
H14A H 0.0561(8) -0.1588(8) 0.1600(5) 0.047 Uiso 1 calc R . 
H14B H 0.0369(8) -0.0053(8) 0.1345(5) 0.047 Uiso 1 calc R . 
C15 C 0.3933(8) -0.3148(8) 0.1092(5) 0.040(2) Uiso 1 d . . 
O15 O 0.4230(7) -0.2689(6) 0.0323(4) 0.056(2) Uani 1 d . . 
C16 C 0.4415(8) -0.4524(8) 0.1643(5) 0.040(2) Uiso 1 d . . 
C17 C 0.3936(9) -0.4985(9) 0.2482(6) 0.045(2) Uiso 1 d . . 
H17 H 0.3301(9) -0.4385(9) 0.2725(6) 0.054 Uiso 1 calc R . 
C18 C 0.4358(9) -0.6297(9) 0.2974(6) 0.046(2) Uiso 1 d . . 
H18 H 0.4047(9) -0.6576(9) 0.3551(6) 0.055 Uiso 1 calc R . 
C19 C 0.5256(8) -0.7197(8) 0.2596(5) 0.041(2) Uiso 1 d . . 
O19 O 0.5646(7) -0.8541(6) 0.2995(5) 0.061(2) Uani 1 d . . 
C20 C 0.5806(9) -0.6751(9) 0.1780(6) 0.050(2) Uiso 1 d . . 
H20 H 0.6470(9) -0.7349(9) 0.1554(6) 0.060 Uiso 1 calc R . 
C21 C 0.5390(9) -0.5434(9) 0.1295(6) 0.045(2) Uiso 1 d . . 
H21 H 0.5753(9) -0.5146(9) 0.0736(6) 0.054 Uiso 1 calc R . 
C22 C 0.5013(12) -0.9061(12) 0.3795(8) 0.073(3) Uiso 1 d . . 
H22A H 0.4107(12) -0.8687(65) 0.3733(19) 0.110 Uiso 1 calc R . 
H22B H 0.5246(63) -0.8834(72) 0.4262(13) 0.110 Uiso 1 calc R . 
H22C H 0.5257(63) -1.0015(14) 0.3932(30) 0.110 Uiso 1 calc R . 
C15' C 0.0448(9) 0.4946(9) 0.3497(6) 0.043(2) Uiso 1 d . . 
O15' O 0.0148(7) 0.6065(6) 0.2997(5) 0.060(2) Uani 1 d . . 
C16' C 0.1256(8) 0.4487(8) 0.4253(5) 0.037(2) Uiso 1 d . . 
C17' C 0.1633(9) 0.3143(9) 0.4762(6) 0.045(2) Uiso 1 d . . 
H17' H 0.1345(9) 0.2535(9) 0.4636(6) 0.054 Uiso 1 calc R . 
C18' C 0.2418(10) 0.2728(11) 0.5440(7) 0.059(3) Uiso 1 d . . 
H18' H 0.2658(10) 0.1838(11) 0.5782(7) 0.070 Uiso 1 calc R . 
C19' C 0.2865(10) 0.3644(10) 0.5623(6) 0.052(2) Uiso 1 d . . 
O19' O 0.3639(8) 0.3116(8) 0.6323(5) 0.078(2) Uani 1 d . . 
C20' C 0.2514(10) 0.4955(10) 0.5124(6) 0.053(2) Uiso 1 d . . 
H20' H 0.2817(10) 0.5560(10) 0.5242(6) 0.064 Uiso 1 calc R . 
C21' C 0.1698(9) 0.5370(9) 0.4439(6) 0.048(2) Uiso 1 d . . 
H21' H 0.1449(9) 0.6261(9) 0.4102(6) 0.058 Uiso 1 calc R . 
C22' C 0.4420(13) 0.3856(13) 0.6385(8) 0.081(3) Uiso 1 d . . 
H22D H 0.3905(20) 0.4608(52) 0.6582(57) 0.121 Uiso 1 calc R . 
H22E H 0.4811(68) 0.4166(77) 0.5817(15) 0.121 Uiso 1 calc R . 
H22F H 0.5070(54) 0.3295(28) 0.6798(45) 0.121 Uiso 1 calc R . 
B1 B 0.2636(13) 0.8689(13) 0.4811(7) 0.059(3) Uani 1 d . . 
F1 F 0.1567(7) 0.8466(8) 0.4621(5) 0.093(2) Uani 1 d . . 
F2 F 0.3128(8) 0.7684(7) 0.5542(5) 0.100(3) Uani 1 d . . 
F3 F 0.2251(9) 0.9865(7) 0.5012(6) 0.104(3) Uani 1 d . . 
F4 F 0.3432(8) 0.8747(9) 0.4104(5) 0.110(3) Uani 1 d . . 
B1A B 0.9150(8) 0.2964(8) 0.0178(5) 0.054(3) Uiso 1 d D . 
F1A F 0.9584(22) 0.2722(20) -0.0616(8) 0.123(2) Uiso 0.386(11) d PD 1 
F2A F 1.0163(16) 0.2638(19) 0.0683(14) 0.123(2) Uiso 0.386(11) d PD 1 
F3A F 0.8475(18) 0.2056(18) 0.0619(13) 0.123(2) Uiso 0.386(11) d PD 1 
F4A F 0.8361(17) 0.4209(12) 0.0072(14) 0.123(2) Uiso 0.386(11) d PD 1 
F1B F 0.8562(13) 0.4172(10) 0.0424(9) 0.123(2) Uiso 0.614(11) d PD 2 
F2B F 0.8603(14) 0.3228(14) -0.0593(7) 0.123(2) Uiso 0.614(11) d PD 2 
F3B F 1.0406(8) 0.2866(13) 0.0048(10) 0.123(2) Uiso 0.614(11) d PD 2 
F4B F 0.8875(14) 0.2003(11) 0.0843(7) 0.123(2) Uiso 0.614(11) d PD 2 
C1S C 0.7688(13) 0.7946(12) 0.1695(9) 0.082(4) Uiso 1 d . . 
H1S H 0.7649(13) 0.7560(12) 0.2330(9) 0.099 Uiso 1 calc R . 
H2S H 0.8557(13) 0.7581(12) 0.1487(9) 0.099 Uiso 1 calc R . 
Cl1 Cl 0.6707(4) 0.7456(4) 0.1246(2) 0.0883(10) Uani 1 d . . 
Cl2 Cl 0.7349(4) 0.9628(3) 0.1465(3) 0.0917(11) 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 
Pd 0.0300(3) 0.0299(3) 0.0311(3) -0.0092(2) -0.0020(2) -0.0118(2) 
S1 0.0376(11) 0.0284(9) 0.0353(10) -0.0067(8) 0.0005(8) -0.0127(8) 
S4 0.0349(11) 0.0382(11) 0.0443(11) -0.0168(9) 0.0039(9) -0.0132(9) 
O6 0.053(4) 0.037(3) 0.051(3) -0.019(3) -0.001(3) -0.018(3) 
S8 0.0448(12) 0.0373(11) 0.0410(11) -0.0133(9) -0.0017(9) -0.0216(10) 
S11 0.0317(11) 0.0424(11) 0.0401(11) -0.0137(9) 0.0019(9) -0.0132(9) 
O13 0.051(4) 0.032(3) 0.039(3) -0.014(2) 0.002(3) -0.009(3) 
O15 0.061(4) 0.057(4) 0.049(4) -0.016(3) 0.012(3) -0.020(3) 
O19 0.053(4) 0.039(3) 0.078(5) -0.012(3) -0.006(4) -0.001(3) 
O15' 0.077(5) 0.033(3) 0.068(4) -0.012(3) -0.014(4) -0.015(3) 
O19' 0.086(6) 0.086(6) 0.070(5) -0.003(4) -0.013(4) -0.049(5) 
B1 0.070(8) 0.064(7) 0.044(6) -0.015(5) -0.007(6) -0.021(6) 
F1 0.087(5) 0.131(6) 0.076(5) -0.030(4) -0.012(4) -0.047(5) 
F2 0.110(6) 0.086(5) 0.096(5) 0.004(4) -0.052(5) -0.032(5) 
F3 0.135(7) 0.065(4) 0.121(6) -0.039(4) -0.014(5) -0.028(5) 
F4 0.093(6) 0.145(7) 0.103(6) -0.047(5) 0.030(5) -0.055(6) 
Cl1 0.105(3) 0.107(2) 0.080(2) -0.031(2) 0.004(2) -0.066(2) 
Cl2 0.098(3) 0.064(2) 0.117(3) -0.038(2) -0.035(2) -0.008(2) 

_geom_special_details 
;
?
; 

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 
Pd S1 2.301(2) . y 
Pd S4 2.281(2) . y 
Pd S8 2.280(2) . y 
Pd S11 2.299(2) . y 
S1 C2 1.815(9) . ? 
S1 C14 1.829(8) . ? 
C2 C3 1.496(12) . ? 
C3 S4 1.834(9) . ? 
S4 C5 1.818(9) . ? 
C5 C6 1.519(13) . ? 
C6 O6 1.447(11) . ? 
C6 C7 1.525(12) . ? 
O6 C15' 1.345(11) . ? 
C7 S8 1.792(9) . ? 
S8 C9 1.818(9) . ? 
C9 C10 1.509(12) . ? 
C10 S11 1.807(9) . ? 
S11 C12 1.823(9) . ? 
C12 C13 1.515(11) . ? 
C13 O13 1.440(9) . ? 
C13 C14 1.516(11) . ? 
O13 C15 1.355(10) . ? 
C15 O15 1.215(10) . ? 
C15 C16 1.457(11) . ? 
C16 C17 1.374(12) . ? 
C16 C21 1.399(12) . ? 
C17 C18 1.369(12) . ? 
C18 C19 1.381(12) . ? 
C19 O19 1.364(10) . ? 
C19 C20 1.374(12) . ? 
O19 C22 1.418(13) . ? 
C20 C21 1.371(12) . ? 
C15' O15' 1.207(10) . ? 
C15' C16' 1.469(12) . ? 
C16' C21' 1.368(12) . ? 
C16' C17' 1.402(11) . ? 
C17' C18' 1.359(13) . ? 
C18' C19' 1.403(14) . ? 
C19' O19' 1.368(12) . ? 
C19' C20' 1.369(13) . ? 
O19' C22' 1.424(14) . ? 
C20' C21' 1.391(13) . ? 
B1 F4 1.331(14) . ? 
B1 F2 1.361(13) . ? 
B1 F3 1.363(14) . ? 
B1 F1 1.393(15) . ? 
B1A F4B 1.328(8) . ? 
B1A F4A 1.337(8) . ? 
B1A F3B 1.359(8) . ? 
B1A F2B 1.364(8) . ? 
B1A F2A 1.368(8) . ? 
B1A F1A 1.372(8) . ? 
B1A F3A 1.411(8) . ? 
B1A F1B 1.437(8) . ? 
C1S Cl2 1.704(13) . ? 
C1S Cl1 1.710(14) . ? 

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 
S1 Pd S4 88.46(8) . . y 
S1 Pd S8 174.95(8) . . y 
S1 Pd S11 87.80(8) . . y 
S4 Pd S8 94.99(8) . . y 
S4 Pd S11 176.26(8) . . y 
S8 Pd S11 88.75(8) . . y 
C2 S1 C14 102.1(4) . . ? 
C2 S1 Pd 102.4(3) . . ? 
C14 S1 Pd 99.3(3) . . ? 
C3 C2 S1 113.3(6) . . ? 
C2 C3 S4 107.5(6) . . ? 
C5 S4 C3 98.9(4) . . ? 
C5 S4 Pd 109.8(3) . . ? 
C3 S4 Pd 98.5(3) . . ? 
C6 C5 S4 113.1(7) . . ? 
O6 C6 C5 107.3(7) . . ? 
O6 C6 C7 109.6(8) . . ?
C5 C6 C7 115.4(8) . . ? 
C15' O6 C6 117.9(7) . . ? 
C6 C7 S8 111.4(6) . . ? 
C7 S8 C9 100.2(4) . . ? 
C7 S8 Pd 108.8(3) . . ? 
C9 S8 Pd 99.4(3) . . ? 
C10 C9 S8 107.1(6) . . ? 
C9 C10 S11 114.4(7) . . ? 
C10 S11 C12 101.5(4) . . ? 
C10 S11 Pd 101.9(3) . . ? 
C12 S11 Pd 100.1(3) . . ? 
C13 C12 S11 113.5(6) . . ? 
O13 C13 C12 111.4(7) . . ? 
O13 C13 C14 105.2(6) . . ? 
C12 C13 C14 117.3(7) . . ? 
C15 O13 C13 118.9(6) . . ? 
C13 C14 S1 111.0(6) . . ? 
O15 C15 O13 121.8(8) . . ? 
O15 C15 C16 127.3(8) . . ? 
O13 C15 C16 110.9(7) . . ? 
C17 C16 C21 118.1(8) . . ? 
C17 C16 C15 123.3(8) . . ? 
C21 C16 C15 118.6(7) . . ? 
C18 C17 C16 122.4(9) . . ? 
C17 C18 C19 118.6(8) . . ? 
O19 C19 C20 116.8(8) . . ? 
O19 C19 C18 123.3(8) . . ? 
C20 C19 C18 120.0(8) . . ? 
C19 O19 C22 118.8(8) . . ? 
C21 C20 C19 120.8(9) . . ? 
C20 C21 C16 119.7(8) . . ? 
O15' C15' O6 122.0(8) . . ? 
O15' C15' C16' 125.0(9) . . ? 
O6 C15' C16' 113.0(7) . . ? 
C21' C16' C17' 119.3(8) . . ? 
C21' C16' C15' 119.5(8) . . ? 
C17' C16' C15' 121.1(8) . . ? 
C18' C17' C16' 120.2(9) . . ? 
C17' C18' C19' 119.8(10) . . ? 
O19' C19' C20' 124.8(10) . . ? 
O19' C19' C18' 114.7(9) . . ? 
C20' C19' C18' 120.5(10) . . ? 
C19' O19' C22' 117.2(9) . . ? 
C19' C20' C21' 119.1(10) . . ? 
C16' C21' C20' 121.0(9) . . ? 
F4 B1 F2 114.2(11) . . ? 
F4 B1 F3 110.5(11) . . ? 
F2 B1 F3 108.3(10) . . ? 
F4 B1 F1 108.4(9) . . ? 
F2 B1 F1 106.6(10) . . ? 
F3 B1 F1 108.6(11) . . ? 
F4B B1A F3B 115.3(8) . . ? 
F4B B1A F2B 115.0(8) . . ? 
F3B B1A F2B 111.6(7) . . ? 
F4A B1A F2A 113.9(8) . . ? 
F4A B1A F1A 111.7(8) . . ? 
F2A B1A F1A 109.5(8) . . ? 
F4A B1A F3A 109.0(8) . . ? 
F2A B1A F3A 106.0(8) . . ? 
F1A B1A F3A 106.2(8) . . ? 
F4B B1A F1B 105.7(7) . . ? 
F3B B1A F1B 104.3(7) . . ? 
F2B B1A F1B 103.5(7) . . ? 
Cl2 C1S Cl1 115.4(8) . . ? 

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 
C14 S1 C2 C3 -76.4(7) . . . . ? 
S1 C2 C3 S4 -56.0(7) . . . . ? 
C2 C3 S4 C5 167.6(6) . . . . ? 
C3 S4 C5 C6 -160.1(7) . . . . ? 
S4 C5 C6 O6 -46.2(9) . . . . ? 
S4 C5 C6 C7 76.2(9) . . . . ? 
C5 C6 O6 C15' -159.4(8) . . . . ? 
C7 C6 O6 C15' 74.7(9) . . . . ? 
O6 C6 C7 S8 41.3(9) . . . . ? 
C5 C6 C7 S8 -80.0(9) . . . . ? 
C6 C7 S8 C9 167.8(7) . . . . ? 
C7 S8 C9 C10 -165.2(7) . . . . ? 
S8 C9 C10 S11 55.4(8) . . . . ? 
C9 C10 S11 C12 76.4(7) . . . . ? 
C10 S11 C12 C13 -174.5(6) . . . . ? 
S11 C12 C13 O13 -51.4(8) . . . . ? 
S11 C12 C13 C14 69.9(9) . . . . ? 
C12 C13 O13 C15 -83.1(9) . . . . ? 
C14 C13 O13 C15 148.9(7) . . . . ? 
O13 C13 C14 S1 52.8(7) . . . . ? 
C12 C13 C14 S1 -71.7(8) . . . . ? 
C2 S1 C14 C13 178.9(6) . . . . ? 
C13 O13 C15 O15 15.8(12) . . . . ? 
C13 O13 C15 C16 -162.3(7) . . . . ? 
O15 C15 C16 C17 -173.5(9) . . . . ? 
O13 C15 C16 C17 4.5(13) . . . . ? 
O15 C15 C16 C21 4.6(15) . . . . ? 
O13 C15 C16 C21 -177.4(8) . . . . ? 
C21 C16 C17 C18 -1.4(14) . . . . ? 
C15 C16 C17 C18 176.7(9) . . . . ? 
C16 C17 C18 C19 -3.1(14) . . . . ? 
C17 C18 C19 O19 -173.3(9) . . . . ? 
C17 C18 C19 C20 6.9(14) . . . . ? 
C20 C19 O19 C22 -173.6(9) . . . . ? 
C18 C19 O19 C22 6.6(14) . . . . ? 
O19 C19 C20 C21 173.9(9) . . . . ? 
C18 C19 C20 C21 -6.4(14) . . . . ? 
C19 C20 C21 C16 1.7(14) . . . . ? 
C17 C16 C21 C20 2.1(14) . . . . ? 
C15 C16 C21 C20 -176.1(9) . . . . ? 
C6 O6 C15' O15' 9.5(13) . . . . ? 
C6 O6 C15' C16' -167.5(7) . . . . ? 
O15' C15' C16' C21' 1.6(14) . . . . ? 
O6 C15' C16' C21' 178.4(8) . . . . ? 
O15' C15' C16' C17' -175.2(9) . . . . ? 
O6 C15' C16' C17' 1.6(12) . . . . ? 
C21' C16' C17' C18' 0.8(13) . . . . ? 
C15' C16' C17' C18' 177.6(9) . . . . ? 
C16' C17' C18' C19' -0.8(14) . . . . ? 
C17' C18' C19' O19' 179.5(9) . . . . ? 
C17' C18' C19' C20' 0.1(15) . . . . ? 
C20' C19' O19' C22' -19.0(15) . . . . ? 
C18' C19' O19' C22' 161.6(10) . . . . ? 
O19' C19' C20' C21' -178.7(9) . . . . ? 
C18' C19' C20' C21' 0.7(15) . . . . ? 
C17' C16' C21' C20' 0.0(13) . . . . ? 
C15' C16' C21' C20' -176.9(8) . . . . ? 
C19' C20' C21' C16' -0.7(14) . . . . ? 

_refine_diff_density_max    1.77 
_refine_diff_density_min   -0.90 
_refine_diff_density_rms    0.14

#===END
data_S4PDMB 
_database_code_CSD                145063
_exptl_special_details 
; 
Crystals were of extremely low quality. Despite the use of a rotating
anode source and a FAST area detector only 1087 out of 2631 reflections
have I > 2sigma(I). This limits the precision of the structure.
; 

_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
? 
; 
_chemical_name_common            'Pd(II)14S4-ANISATE, 2BF-4' 
_chemical_formula_moiety         'C26 H32 O6 Pd S4 2+, 2(B F4 -), 3(C2 H3 N)'  
_chemical_formula_sum            'C32 H41 B2 F8 N3 O6 Pd S4' 
_chemical_formula_weight          968.91 

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' 
'B'  'B'   0.0013   0.0007 
'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' 
'F'  'F'   0.0171   0.0103 
'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' 
'Pd'  'Pd'  -0.9988   1.0072 
'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' 

_symmetry_cell_setting            Triclinic
_symmetry_space_group_name_H-M    P-1 

loop_ 
_symmetry_equiv_pos_as_xyz 
'x, y, z' 
'-x, -y, -z' 

_cell_length_a                    7.797(5) 
_cell_length_b                    10.526(7) 
_cell_length_c                    12.798(6) 
_cell_angle_alpha                 102.55(5) 
_cell_angle_beta                  101.22(9) 
_cell_angle_gamma                 91.60(4) 
_cell_volume                      1002.9(10) 
_cell_formula_units_Z             1 
_cell_measurement_temperature     150(2) 
_cell_measurement_reflns_used     2631 
_cell_measurement_theta_min       5 
_cell_measurement_theta_max       50 

_exptl_crystal_description        block
_exptl_crystal_colour             yellow 
_exptl_crystal_size_max           0.20 
_exptl_crystal_size_mid           0.20 
_exptl_crystal_size_min           0.20 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.604 
_exptl_crystal_density_method    'not measured' 
_exptl_crystal_F_000              491 
_exptl_absorpt_coefficient_mu     0.754 
_exptl_absorpt_correction_type    none
_exptl_absorpt_correction_T_min   ? 
_exptl_absorpt_correction_T_max   ? 


_diffrn_ambient_temperature       150(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source         'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   'Enraf Nonius FAST TV detector' 
_diffrn_measurement_method        omega 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          3 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         none 
_diffrn_reflns_number             3838 
_diffrn_reflns_av_R_equivalents   0.092 
_diffrn_reflns_av_sigmaI/netI     0.356 
_diffrn_reflns_limit_h_min       -7 
_diffrn_reflns_limit_h_max        8 
_diffrn_reflns_limit_k_min       -12 
_diffrn_reflns_limit_k_max        11 
_diffrn_reflns_limit_l_min       -14 
_diffrn_reflns_limit_l_max        11 
_diffrn_reflns_theta_min          2.84 
_diffrn_reflns_theta_max          25.07 
_reflns_number_total              2631 
_reflns_number_gt                 1087 
_reflns_threshold_expression      >2sigma(I) 

_computing_data_collection        'MADNES' 
_computing_cell_refinement        'MADNES' 
_computing_data_reduction         'ABSMAD' 
_computing_structure_solution     'SHELXS97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL97 (Sheldrick, 1997)' 
_computing_molecular_graphics     'SHELXTL version 5.03 (Siemens, 1994)'
_computing_publication_material   'SHELXL97; PLATON (Spek, 2001)' 

_refine_special_details 
;
?
;       

_refine_ls_structure_factor_coef  Fsqd  
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme 
'calc w=1/[\s^2^(Fo^2^)+(0.0P)^2^+0.0P] 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          2631 
_refine_ls_number_parameters      255 
_refine_ls_number_restraints      130 
_refine_ls_R_factor_all           0.122 
_refine_ls_R_factor_gt            0.0438 
_refine_ls_wR_factor_ref          0.101 
_refine_ls_wR_factor_gt           0.0796 
_refine_ls_goodness_of_fit_ref    0.488 
_refine_ls_restrained_S_all       0.478 
_refine_ls_shift/su_max           0.001 
_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_calc_flag 
_atom_site_refinement_flags 
_atom_site_disorder_assembly 
_atom_site_disorder_group 
Pd Pd 0.5000 -1.5000 0.5000 0.0193(3) Uani 1 d S . . 
S1 S 0.2052(2) -1.55548(19) 0.46375(17) 0.0181(6) Uani 1 d D . . 
C2 C 0.1788(9) -1.7218(6) 0.3847(6) 0.017(2) Uani 1 d DU . . 
H2A H 0.0522 -1.7482 0.3586 0.021 Uiso 1 calc R . . 
H2B H 0.2314 -1.7262 0.3196 0.021 Uiso 1 calc R . . 
C3 C 0.2615(9) -1.8156(8) 0.4477(6) 0.021(2) Uani 1 d DU . . 
H3 H 0.2209 -1.9053 0.4026 0.025 Uiso 1 calc R . . 
C4 C 0.4645(8) -1.8093(7) 0.4767(6) 0.019(2) Uani 1 d DU . . 
H4A H 0.5118 -1.8047 0.4111 0.023 Uiso 1 calc R . . 
H4B H 0.5027 -1.8894 0.5001 0.023 Uiso 1 calc R . . 
O31 O 0.2001(6) -1.8033(5) 0.5475(4) 0.0179(14) Uani 1 d . . . 
C32 C 0.1905(9) -1.9107(7) 0.5894(7) 0.014(2) Uani 1 d U . . 
O32 O 0.2072(6) -2.0173(5) 0.5362(5) 0.0270(15) Uani 1 d . . . 
C1P C 0.1592(9) -1.8797(7) 0.7002(6) 0.018(2) Uani 1 d DU . . 
C2P C 0.1264(8) -1.9810(8) 0.7484(6) 0.028(2) Uani 1 d DU . . 
H2P H 0.1306 -2.0681 0.7090 0.034 Uiso 1 calc R . . 
C3P C 0.0877(9) -1.9605(8) 0.8515(7) 0.029(2) Uani 1 d DU . . 
H3P H 0.0665 -2.0318 0.8830 0.034 Uiso 1 calc R . . 
C4P C 0.0809(10) -1.8325(8) 0.9078(7) 0.028(2) Uani 1 d DU . . 
C5P C 0.1191(9) -1.7294(8) 0.8634(7) 0.023(2) Uani 1 d DU . . 
H5P H 0.1198 -1.6422 0.9037 0.028 Uiso 1 calc R . . 
C6P C 0.1562(10) -1.7536(8) 0.7608(7) 0.027(2) Uani 1 d DU . . 
H6P H 0.1804 -1.6820 0.7303 0.032 Uiso 1 calc R . . 
O4M O 0.0388(8) -1.8235(6) 1.0072(5) 0.0440(19) Uani 1 d D . . 
C4M C 0.0305(12) -1.6939(9) 1.0686(8) 0.051(3) Uani 1 d U . . 
H4MA H -0.0006 -1.6974 1.1385 0.076 Uiso 1 calc R . . 
H4MB H -0.0585 -1.6497 1.0272 0.076 Uiso 1 calc R . . 
H4MC H 0.1449 -1.6456 1.0821 0.076 Uiso 1 calc R . . 
S5 S 0.5500(2) -1.66805(19) 0.58510(17) 0.0194(6) Uani 1 d D . . 
C6 C 0.7897(8) -1.6738(7) 0.5984(7) 0.028(2) Uani 1 d DU . . 
H6A H 0.8366 -1.7282 0.6501 0.033 Uiso 1 calc R . . 
H6B H 0.8185 -1.7115 0.5265 0.033 Uiso 1 calc R . . 
C7 C 0.8677(9) -1.5348(7) 0.6408(6) 0.020(2) Uani 1 d DU . . 
H7A H 0.9972 -1.5330 0.6573 0.024 Uiso 1 calc R . . 
H7B H 0.8286 -1.4947 0.7088 0.024 Uiso 1 calc R . . 
B B 0.6426(11) -0.6659(8) 0.2377(7) 0.029(3) Uani 1 d D . . 
F1 F 0.7111(6) -0.5479(5) 0.2312(4) 0.0544(17) Uani 1 d D . . 
F2 F 0.7406(6) -0.7034(5) 0.3280(4) 0.0526(16) Uani 1 d D . . 
F3 F 0.6482(7) -0.7579(5) 0.1451(4) 0.0627(19) Uani 1 d D . . 
F4 F 0.4714(6) -0.6585(5) 0.2507(4) 0.0580(18) Uani 1 d D . . 
C1S C 0.6011(13) -1.9572(11) 0.8950(8) 0.064(4) Uani 1 d U A -1 
H1SA H 0.5314 -2.0403 0.8815 0.095 Uiso 1 calc PR A -1 
H1SB H 0.5442 -1.8877 0.9369 0.095 Uiso 1 calc PR A -1 
H1SC H 0.7187 -1.9641 0.9366 0.095 Uiso 1 calc PR A -1 
C2S C 0.6142(11) -1.9272(10) 0.7921(8) 0.027(2) Uani 1 d U A -1 
N1S N 0.6244(10) -1.9071(8) 0.7119(7) 0.047(2) Uani 1 d . A -1 
C3S C 0.490(5) -1.473(3) 0.007(3) 0.080(7) Uiso 0.50 d P B -2 
H3SA H 0.5562 -1.3945 0.0551 0.120 Uiso 0.50 calc PR B -2 
H3SB H 0.4479 -1.5277 0.0504 0.120 Uiso 0.50 calc PR B -2 
H3SC H 0.3902 -1.4474 -0.0419 0.120 Uiso 0.50 calc PR B -2 
C4S C 0.617(3) -1.5540(19) -0.0665(18) 0.050(6) Uiso 0.50 d P B -2 
N2S N 0.711(2) -1.5841(17) -0.1193(16) 0.071(5) Uiso 0.50 d P B -2 

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 
Pd 0.0179(6) 0.0174(6) 0.0215(7) 0.0043(5) 0.0015(5) 0.0013(5) 
S1 0.0134(12) 0.0182(12) 0.0228(14) 0.0044(11) 0.0037(10) 0.0034(10) 
C2 0.017(4) 0.015(4) 0.021(5) 0.007(4) 0.002(4) 0.002(4) 
C3 0.010(4) 0.033(5) 0.015(5) -0.004(4) 0.005(4) -0.004(4) 
C4 0.017(4) 0.022(5) 0.019(5) 0.004(4) 0.004(4) 0.007(4) 
O31 0.009(3) 0.022(3) 0.025(4) 0.004(3) 0.009(3) 0.005(2) 
C32 0.006(4) 0.008(4) 0.032(6) 0.014(4) -0.002(4) 0.002(4) 
O32 0.028(3) 0.016(3) 0.037(4) 0.003(3) 0.008(3) 0.004(3) 
C1P 0.018(5) 0.019(5) 0.016(5) 0.006(4) -0.004(4) -0.005(4) 
C2P 0.028(5) 0.020(5) 0.031(6) 0.004(5) 0.000(4) -0.011(4) 
C3P 0.037(5) 0.026(5) 0.027(6) 0.014(5) 0.010(4) 0.001(4) 
C4P 0.022(5) 0.040(6) 0.026(6) 0.014(5) 0.003(4) -0.001(4) 
C5P 0.021(5) 0.019(5) 0.026(6) 0.001(4) 0.002(4) 0.001(4) 
C6P 0.029(5) 0.025(5) 0.030(6) 0.014(5) 0.005(4) 0.005(4) 
O4M 0.060(4) 0.048(4) 0.026(4) 0.002(4) 0.023(3) -0.009(3) 
C4M 0.070(7) 0.054(7) 0.024(6) -0.005(6) 0.017(5) -0.005(6) 
S5 0.0156(12) 0.0177(12) 0.0253(15) 0.0064(11) 0.0031(10) 0.0032(10) 
C6 0.017(5) 0.029(5) 0.038(6) 0.012(5) 0.004(4) 0.008(4) 
C7 0.012(4) 0.021(5) 0.023(5) 0.004(4) -0.003(4) 0.000(4) 
B 0.029(7) 0.028(7) 0.021(7) -0.001(6) -0.009(5) -0.005(5) 
F1 0.055(3) 0.038(3) 0.070(4) 0.020(3) 0.003(3) -0.011(3) 
F2 0.051(4) 0.062(4) 0.050(4) 0.023(3) 0.010(3) 0.012(3) 
F3 0.078(4) 0.057(4) 0.045(4) -0.016(3) 0.026(3) -0.010(3) 
F4 0.026(3) 0.090(5) 0.059(4) 0.014(4) 0.015(3) -0.002(3) 
C1S 0.049(6) 0.117(10) 0.028(7) 0.029(7) 0.005(5) -0.016(6) 
C2S 0.021(5) 0.033(6) 0.028(6) 0.008(5) 0.007(5) 0.006(4) 
N1S 0.050(5) 0.048(6) 0.049(6) 0.013(5) 0.018(5) 0.011(4) 

_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 
Pd S1 2.288(2) . yes 
Pd S5 2.275(3) . Yes
S1 C2 1.805(7) . ? 
S1 C7 1.817(8) 2_626 ? 
C2 C3 1.491(10) . ? 
C3 O31 1.430(9) . ? 
C3 C4 1.550(9) . ? 
C4 S5 1.807(6) . ? 
O31 C32 1.359(8) . ? 
C32 O32 1.204(8) . ? 
C32 C1P 1.454(11) . ? 
C1P C2P 1.384(9) . ? 
C1P C6P 1.388(9) . ? 
C2P C3P 1.384(10) . ? 
C3P C4P 1.391(10) . ? 
C4P O4M 1.359(10) . ? 
C4P C5P 1.380(9) . ? 
C5P C6P 1.370(10) . ? 
O4M C4M 1.429(10) . ? 
S5 C6 1.848(7) . ? 
C6 C7 1.511(8) . ? 
C7 S1 1.817(8) 2_626 ? 
B F1 1.363(8) . ? 
B F3 1.367(8) . ? 
B F4 1.379(9) . ? 
B F2 1.395(9) . ? 
C1S C2S 1.442(13) . ? 
C2S N1S 1.108(11) . ? 
C3S C4S 1.62(4) . ? 
C4S N2S 1.10(2) . ? 

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 
S1 Pd S5 89.92(9) . .  Yes 
S1 Pd S5 90.08(9) . 2_626  Yes 
S1 Pd S1 180.0 2_626 . ? 
S5 Pd S5 180.0 . 2_626 ? 
C2 S1 C7 102.0(4) . 2_626 ? 
C2 S1 Pd 105.0(3) . . ? 
C7 S1 Pd 99.7(2) 2_626 . ? 
C3 C2 S1 113.1(5) . . ? 
O31 C3 C2 110.4(7) . . Y 
O31 C3 C4 107.5(6) . . Y 
C2 C3 C4 117.6(6) . . ? 
C3 C4 S5 110.6(5) . . ? 
C32 O31 C3 118.5(6) . . ? 
O32 C32 O31 120.7(8) . . ? 
O32 C32 C1P 126.7(8) . . ? 
O31 C32 C1P 112.6(7) . . ? 
C2P C1P C6P 117.3(8) . . ? 
C2P C1P C32 118.7(7) . . ? 
C6P C1P C32 124.0(8) . . ? 
C1P C2P C3P 122.6(8) . . ? 
C2P C3P C4P 118.0(8) . . ? 
O4M C4P C5P 126.2(8) . . ? 
O4M C4P C3P 113.2(8) . . ? 
C5P C4P C3P 120.6(8) . . ? 
C6P C5P C4P 119.7(8) . . ? 
C5P C6P C1P 121.8(8) . . ? 
C4P O4M C4M 115.5(7) . . ? 
C4 S5 C6 103.0(3) . . ? 
C4 S5 Pd 102.7(3) . . ? 
C6 S5 Pd 100.8(3) . . ? 
C7 C6 S5 106.6(5) . . ? 
C6 C7 S1 108.2(5) . 2_626 ? 
F1 B F3 110.2(7) . . ? 
F1 B F4 110.8(7) . . ? 
F3 B F4 109.3(6) . . ? 
F1 B F2 109.2(6) . . ? 
F3 B F2 109.1(7) . . ? 
F4 B F2 108.3(7) . . ? 
N1S C2S C1S 178.4(12) . . ? 
N2S C4S C3S 165(2) . . ? 

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 
C7 S1 C2 C3 169.1(5) 2_626 . . . ? 
S1 C2 C3 O31 53.4(7) . . . . Y 
S1 C2 C3 C4 -70.4(8) . . . . Y 
O31 C3 C4 S5 -51.1(7) . . . . Y 
C2 C3 C4 S5 74.2(8) . . . . Y 
C2 C3 O31 C32 149.7(6) . . . . Y 
C4 C3 O31 C32 -80.9(7) . . . . Y 
C3 O31 C32 O32 -11.1(9) . . . . Y 
C3 O31 C32 C1P 168.8(5) . . . . ? 
O32 C32 C1P C2P -7.4(11) . . . . ? 
O31 C32 C1P C2P 172.7(5) . . . . ? 
O32 C32 C1P C6P 174.2(7) . . . . ? 
O31 C32 C1P C6P -5.8(10) . . . . ? 
C6P C1P C2P C3P 1.5(8) . . . . ? 
C32 C1P C2P C3P -177.1(6) . . . . ? 
C1P C2P C3P C4P 0.4(8) . . . . ? 
C2P C3P C4P O4M 178.8(6) . . . . ? 
C2P C3P C4P C5P -2.7(10) . . . . ? 
O4M C4P C5P C6P -178.7(8) . . . . ? 
C3P C4P C5P C6P 3.0(12) . . . . ? 
C4P C5P C6P C1P -1.0(12) . . . . ? 
C2P C1P C6P C5P -1.2(11) . . . . ? 
C32 C1P C6P C5P 177.3(7) . . . . ? 
C5P C4P O4M C4M 1.5(12) . . . . ? 
C3P C4P O4M C4M 179.8(6) . . . . ? 
C3 C4 S5 C6 -176.0(6) . . . . Y 
C4 S5 C6 C7 152.1(6) . . . . Y 
S5 C6 C7 S1 -66.0(6) . . . 2_626 Y 

_diffrn_measured_fraction_theta_max    0.737 
_diffrn_reflns_theta_full              25.07 
_diffrn_measured_fraction_theta_full   0.737 
_refine_diff_density_max    0.36 
_refine_diff_density_min   -0.42 
_refine_diff_density_rms    0.08 

#===END


data_PD16MB
_database_code_CSD                145064
_audit_creation_method            SHELXL 
_chemical_name_systematic 
; 
? 
; 
_chemical_name_common            '[16]aneS4-bisanisate-Pd(II)' 
_chemical_formula_moiety          ? 
_chemical_formula_structural     'C28 H36 O6 Pd 2+, 2(BF4) -' 
_chemical_formula_analytical      ? 
_chemical_formula_sum            'C28 H36 B2 F8 O6 Pd S4' 
_chemical_formula_weight          876.83 
_chemical_melting_point           ? 
_chemical_compound_source         ? 

loop_ 
_atom_type_symbol 
_atom_type_description 
_atom_type_scat_dispersion_real 
_atom_type_scat_dispersion_imag 
_atom_type_scat_source 
'C'  'C'   0.0033   0.0016 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'H'  'H'   0.0000   0.0000 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'B'  'B'   0.0013   0.0007 
'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' 
'F'  'F'   0.0171   0.0103 
'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' 
'Pd'  'Pd'  -0.9988   1.0072 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 

_symmetry_cell_setting            Monoclinic 
_symmetry_space_group_name_H-M    P2(1)/n 

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

_cell_length_a                    12.832(5) 
_cell_length_b                    10.224(7) 
_cell_length_c                    13.609(7) 
_cell_angle_alpha                 90.00(5) 
_cell_angle_beta                  107.72(3) 
_cell_angle_gamma                 90.00(5) 
_cell_volume                      1700.7(16) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     150(2) 
_cell_measurement_reflns_used     15
_cell_measurement_theta_min       10.0 
_cell_measurement_theta_max       13.5

_exptl_crystal_description        tablet 
_exptl_crystal_colour             colourless 
_exptl_crystal_size_max           0.156 
_exptl_crystal_size_mid           0.110 
_exptl_crystal_size_min           0.078 
_exptl_crystal_density_meas       none 
_exptl_crystal_density_diffrn     1.712 
_exptl_crystal_density_method     none 
_exptl_crystal_F_000              888 
_exptl_absorpt_coefficient_mu     0.876 
_exptl_absorpt_correction_type    numerical
_exptl_absorpt_correction_T_min   0.837
_exptl_absorpt_correction_T_max   0.921 

_exptl_special_details 
; 
? 
; 

_diffrn_ambient_temperature       150(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source         'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device       'Stoe Stadi-4 four-circle' 
_diffrn_measurement_method       'omega/theta' 
_diffrn_standards_number          3 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   60 
_diffrn_standards_decay_%         none
_diffrn_reflns_number             3375 
_diffrn_reflns_av_R_equivalents   0.043 
_diffrn_reflns_av_sigmaI/netI     0.075 
_diffrn_reflns_limit_h_min       -13 
_diffrn_reflns_limit_h_max        13 
_diffrn_reflns_limit_k_min        0 
_diffrn_reflns_limit_k_max        10 
_diffrn_reflns_limit_l_min       -14 
_diffrn_reflns_limit_l_max        14 
_diffrn_reflns_theta_min          2.54 
_diffrn_reflns_theta_max          22.48 
_reflns_number_total              2213 
_reflns_number_observed           1604 
_reflns_observed_criterion        >2sigma(I) 

_computing_data_collection        'DIF4 (Stoe & Cie, 1992a)' 
_computing_cell_refinement         DIF4 
_computing_data_reduction         'REDU4 (Stoe & Cie, 1992b)'
_computing_structure_solution     'SHELXS86 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL93 (Sheldrick, 1993)' 
_computing_molecular_graphics     'SHELXTL/PC (Sheldrick, 1992)' 
_computing_publication_material   'SHELXL93; PLATON (Spek, 2001)'

_refine_special_details 
; 
? 
; 

_refine_ls_structure_factor_coef  Fsqd 
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme 
'calc w=1/[\s^2^(Fo^2^)+(0.034P)^2^+1.044P] where P=(Fo^2^+2Fc^2^)/3' 
_atom_sites_solution_primary      heavy 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     constr
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        none 
_refine_ls_number_reflns          2205 
_refine_ls_number_parameters      235 
_refine_ls_number_restraints      58 
_refine_ls_R_factor_all           0.0761 
_refine_ls_R_factor_obs           0.0430 
_refine_ls_wR_factor_all          0.0922 
_refine_ls_wR_factor_obs          0.0797 
_refine_ls_goodness_of_fit_all    1.034 
_refine_ls_goodness_of_fit_obs    1.084 
_refine_ls_restrained_S_all       1.153 
_refine_ls_restrained_S_obs       1.229 
_refine_ls_shift/esd_max         -0.098 
_refine_ls_shift/esd_mean         0.008 

loop_ 
_atom_site_label 
_atom_site_type_symbol 
_atom_site_fract_x 
_atom_site_fract_y 
_atom_site_fract_z 
_atom_site_U_iso_or_equiv 
_atom_site_thermal_displace_type 
_atom_site_occupancy 
_atom_site_calc_flag 
_atom_site_refinement_flags 
_atom_site_disorder_group 
Pd Pd 1.0000 0.0000 1.0000 0.0181(2) Uani 1 d S . 
S1 S 0.89400(13) -0.0650(2) 1.10204(12) 0.0238(4) Uani 1 d . . 
C2 C 0.9166(5) -0.2375(7) 1.1293(5) 0.029(2) Uani 1 d . . 
H2A H 0.8642(5) -0.2680(7) 1.1626(5) 0.035 Uiso 1 calc R . 
H2B H 0.9024(5) -0.2841(7) 1.0645(5) 0.035 Uiso 1 calc R . 
C3 C 1.0304(6) -0.2718(7) 1.1970(5) 0.028(2) Uani 1 d . . 
H3 H 1.0281(6) -0.3616(7) 1.2214(5) 0.033 Uiso 1 calc R . 
C4 C 1.1171(6) -0.2666(7) 1.1435(6) 0.031(2) Uani 1 d . . 
H4A H 1.0919(6) -0.3160(7) 1.0798(6) 0.037 Uiso 1 calc R . 
H4B H 1.1825(6) -0.3090(7) 1.1869(6) 0.037 Uiso 1 calc R . 
S5 S 1.15262(13) -0.1019(2) 1.11354(12) 0.0232(5) Uani 1 d . . 
C6 C 1.2361(5) -0.1549(8) 1.0335(5) 0.028(2) Uani 1 d . . 
H6A H 1.2836(5) -0.2255(8) 1.0682(5) 0.034 Uiso 1 calc R . 
H6B H 1.1885(5) -0.1888(8) 0.9688(5) 0.034 Uiso 1 calc R . 
C7 C 1.3057(5) -0.0454(7) 1.0108(5) 0.031(2) Uani 1 d . . 
H7A H 1.3311(5) -0.0711(7) 0.9534(5) 0.038 Uiso 1 calc R . 
H7B H 1.3695(5) -0.0329(7) 1.0705(5) 0.038 Uiso 1 calc R . 
C8 C 1.2442(5) 0.0837(7) 0.9849(5) 0.027(2) Uani 1 d . . 
H8A H 1.2840(5) 0.1417(7) 0.9539(5) 0.033 Uiso 1 d R . 
H8C H 1.2405(5) 0.1234(7) 1.0477(5) 0.033 Uiso 1 d R . 
O31 O 1.0662(4) -0.1890(5) 1.2862(3) 0.0288(12) Uani 1 d . . 
C32 C 1.0290(6) -0.2207(8) 1.3669(5) 0.027(2) Uani 1 d . . 
O32 O 0.9603(4) -0.3014(5) 1.3611(4) 0.0400(14) Uani 1 d . . 
C33 C 1.0840(5) -0.1428(7) 1.4595(5) 0.024(2) Uani 1 d . . 
C34 C 1.1748(6) -0.0652(7) 1.4667(5) 0.027(2) Uani 1 d . . 
H34 H 1.1983(6) -0.0540(7) 1.4091(5) 0.032 Uiso 1 calc R . 
C35 C 1.2308(5) -0.0041(8) 1.5583(5) 0.0245(15) Uani 1 d . . 
H35 H 1.2925(5) 0.0460(8) 1.5627(5) 0.029 Uiso 1 calc R . 
C36 C 1.1936(5) -0.0186(8) 1.6437(5) 0.029(2) Uani 1 d . . 
O36 O 1.2454(4) 0.0353(5) 1.7388(4) 0.0344(14) Uani 1 d . . 
C36M C 1.3473(6) 0.0994(8) 1.7507(6) 0.044(2) Uani 1 d . . 
H36A H 1.3755(6) 0.1329(8) 1.8196(6) 0.067 Uiso 1 calc R . 
H36B H 1.3366(6) 0.1703(8) 1.7023(6) 0.067 Uiso 1 calc R . 
H36C H 1.3984(6) 0.0381(8) 1.7380(6) 0.067 Uiso 1 calc R . 
C37 C 1.1012(5) -0.0927(7) 1.6363(5) 0.026(2) Uani 1 d . . 
H37 H 1.0753(5) -0.1004(7) 1.6929(5) 0.032 Uiso 1 calc R . 
C38 C 1.0480(6) -0.1547(7) 1.5461(5) 0.026(2) Uani 1 d . . 
H38 H 0.9868(6) -0.2056(7) 1.5423(5) 0.031 Uiso 1 calc R . 
B B 0.9229(6) -0.3119(7) 0.8300(5) 0.029(2) Uani 1 d D . 
F1 F 0.8385(4) -0.2600(5) 0.8571(4) 0.063(2) Uani 1 d D . 
F2 F 0.9299(12) -0.2196(18) 0.7514(12) 0.067(6) Uiso 0.40(2) d PD 1 
F3 F 0.9003(8) -0.4282(12) 0.7778(13) 0.031(4) Uiso 0.40(2) d PD 1 
F4 F 1.0185(9) -0.3198(19) 0.9074(9) 0.045(5) Uiso 0.40(2) d PD 1 
F2' F 0.9205(12) -0.2774(25) 0.7299(11) 0.040(6) Uiso 0.29(2) d PD 2 
F3' F 0.8991(13) -0.4443(14) 0.8270(19) 0.051(6) Uiso 0.29(2) d PD 2 
F4' F 1.0181(9) -0.2705(19) 0.8953(11) 0.008(4) Uiso 0.29(2) d PD 2 
F2" F 0.9081(10) -0.3753(18) 0.7398(10) 0.032(5) Uiso 0.308(11) d PD 3 
F3" F 0.9660(16) -0.4145(18) 0.9089(14) 0.094(8) Uiso 0.308(11) d PD 3 
F4" F 1.0113(11) -0.2253(15) 0.8504(14) 0.054(6) Uiso 0.308(11) d PD 3 

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 
Pd 0.0143(4) 0.0250(5) 0.0158(4) -0.0041(4) 0.0060(3) -0.0035(4) 
S1 0.0226(9) 0.0311(12) 0.0200(9) -0.0034(8) 0.0099(7) -0.0055(9) 
C2 0.032(4) 0.032(5) 0.024(4) 0.006(4) 0.010(3) -0.009(4) 
C3 0.038(4) 0.019(5) 0.024(4) 0.000(4) 0.007(3) -0.008(4) 
C4 0.039(5) 0.024(5) 0.035(4) 0.001(4) 0.018(4) 0.001(4) 
S5 0.0189(9) 0.0318(12) 0.0191(9) -0.0035(9) 0.0061(7) -0.0003(8) 
C6 0.021(4) 0.038(5) 0.029(4) -0.008(4) 0.011(3) 0.003(4) 
C7 0.022(4) 0.044(6) 0.033(4) -0.006(4) 0.015(3) 0.000(4) 
C8 0.020(4) 0.034(5) 0.032(4) -0.013(4) 0.014(3) -0.014(4) 
O31 0.032(3) 0.030(3) 0.025(3) 0.005(2) 0.009(2) -0.005(2) 
C32 0.028(4) 0.027(5) 0.027(4) 0.008(4) 0.010(3) 0.010(4) 
O32 0.051(3) 0.037(4) 0.035(3) 0.004(3) 0.019(3) -0.015(3) 
C33 0.028(4) 0.021(5) 0.025(4) 0.011(3) 0.011(3) 0.007(4) 
C34 0.040(4) 0.016(4) 0.030(4) 0.010(4) 0.021(4) 0.010(4) 
C35 0.031(3) 0.018(4) 0.031(4) -0.002(4) 0.019(3) -0.001(4) 
C36 0.034(4) 0.025(5) 0.033(4) 0.005(4) 0.018(3) 0.010(4) 
O36 0.040(3) 0.039(4) 0.030(3) -0.007(2) 0.020(2) -0.006(3) 
C36M 0.049(5) 0.054(6) 0.037(4) -0.016(4) 0.022(4) -0.021(5) 
C37 0.028(4) 0.024(5) 0.033(4) 0.003(4) 0.020(3) 0.002(4) 
C38 0.028(4) 0.021(4) 0.030(4) 0.007(4) 0.012(3) 0.005(4) 
B 0.025(5) 0.034(6) 0.028(5) -0.013(5) 0.006(4) -0.003(4) 
F1 0.041(3) 0.086(4) 0.071(3) -0.029(3) 0.029(3) 0.002(3) 

_geom_special_details 
; 
All esds (except the esd in the dihedral angle between two l.s. planes) 
are estimated using the full covariance matrix.  The cell esds are taken 
into account individually in the estimation of esds in distances, angles 
and torsion angles; correlations between esds in cell parameters are only 
used when they are defined by crystal symmetry.  An approximate (isotropic) 
treatment of cell esds is used for estimating esds involving l.s. planes. 
; 

loop_ 
_geom_bond_atom_site_label_1 
_geom_bond_atom_site_label_2 
_geom_bond_distance 
_geom_bond_site_symmetry_2 
_geom_bond_publ_flag 
Pd S1 2.317(2) .  Yes 
Pd S5 2.338(2) .  Yes
Pd S1 2.317(2) 3_757   ?
Pd S5 2.338(2) 3_757   ? 
S1 C2 1.807(8) .  ? 
S1 C8 1.817(7) 3_757  ? 
C2 C3 1.512(9) .  ? 
C3 O31 1.436(8) .  ? 
C3 C4 1.504(9) .  ? 
C4 S5 1.823(8) .  ? 
S5 C6 1.827(6) .  ? 
C6 C7 1.522(10) .  ? 
C7 C8 1.524(10) .  ? 
C8 S1 1.817(6) 3_757  ? 
O31 C32 1.363(8) . ? 
C32 O32 1.192(8) . ? 
C32 C33 1.476(10) . ? 
C33 C34 1.388(9) . ? 
C33 C38 1.396(9) . ? 
C34 C35 1.384(9) . ? 
C35 C36 1.392(8) . ? 
C36 O36 1.377(8) . ? 
C36 C37 1.386(10) . ? 
O36 C36M 1.428(8) . ? 
C37 C38 1.365(9) . ? 
B F4' 1.341(12) . ? 
B F2" 1.350(13) . ? 
B F4 1.354(11) . ? 
B F1 1.354(8) . ? 
B F3 1.370(11) . ? 
B F3' 1.386(14) . ? 
B F4" 1.398(13) . ? 
B F2' 1.399(13) . ? 
B F2 1.450(12) . ? 
B F3" 1.483(15) . ? 

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 
S1 Pd S5 90.15(7) . .  Yes
S1 Pd S5 89.85(7) . 3_757   Yes
S1 Pd S1 180.0 3_757 .  ? 
S5 Pd S5 180.0 . 3_757  ? 
C2 S1 C8 95.4(3) . 3_757  ? 
C2 S1 Pd 108.4(2) . .  ? 
C8 S1 Pd 105.9(2) 3_757 .  ? 
C3 C2 S1 114.6(5) . .  ? 
O31 C3 C4 107.2(6) . .  ? 
O31 C3 C2 112.3(6) . .  ? 
C4 C3 C2 114.6(6) . .  ? 
C3 C4 S5 114.4(5) . .  ? 
C4 S5 C6 95.2(3) . .  ? 
C4 S5 Pd 110.1(3) . .  ? 
C6 S5 Pd 105.3(2) . .  ? 
C7 C6 S5 112.9(5) . .  ? 
C6 C7 C8 112.9(5) . .  ? 
C7 C8 S1 113.2(5) . 3_757  ? 
C32 O31 C3 116.1(6) . .  ? 
O32 C32 O31 123.0(7) . . ? 
O32 C32 C33 125.6(6) . . ? 
O31 C32 C33 111.4(6) . . ? 
C34 C33 C38 118.4(7) . . ? 
C34 C33 C32 122.8(6) . . ? 
C38 C33 C32 118.6(6) . . ? 
C35 C34 C33 121.1(6) . . ? 
C34 C35 C36 119.2(7) . . ? 
O36 C36 C37 116.4(6) . . ? 
O36 C36 C35 123.5(6) . . ? 
C37 C36 C35 120.1(7) . . ? 
C36 O36 C36M 116.9(5) . . ? 
C38 C37 C36 120.1(6) . . ? 
C37 C38 C33 121.1(7) . . ? 
F4' B F1 109.8(7) . . ? 
F2" B F1 122.2(7) . . ? 
F4 B F1 115.0(7) . . ? 
F4 B F3 110.5(9) . . ? 
F1 B F3 114.8(7) . . ? 
F4' B F3' 118.4(11) . . ? 
F1 B F3' 101.8(8) . . ? 
F2" B F4" 111.4(10) . . ? 
F1 B F4" 111.5(8) . . ? 
F4' B F2' 108.2(10) . . ? 
F1 B F2' 112.6(9) . . ? 
F3' B F2' 106.1(10) . . ? 
F4 B F2 111.6(9) . . ? 
F1 B F2 100.4(8) . . ? 
F3 B F2 103.5(9) . . ? 
F2" B F3" 103.7(10) . . ? 
F1 B F3" 103.4(8) . . ? 
F4" B F3" 101.7(10) . . ? 

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 
C8 S1 C2 C3 176.0(5) 3_757 . . . y 
S1 C2 C3 O31 47.4(7) . . . . ? 
S1 C2 C3 C4 -75.2(7) . . . . y 
O31 C3 C4 S5 -53.8(7) . . . . ? 
C2 C3 C4 S5 71.6(7) . . . . y 
C3 C4 S5 C6 -170.5(5) . . . . y 
C4 S5 C6 C7 -166.5(5) . . . . y 
S5 C6 C7 C8 -42.3(7) . . . . y 
C6 C7 C8 S1 -43.4(7) . . . 3_757 y 
C4 C3 O31 C32 -152.5(6) . . . . ? 
C2 C3 O31 C32 80.8(7) . . . . ? 
C3 O31 C32 O32 -9.0(10) . . . . ? 
C3 O31 C32 C33 171.1(6) . . . . ? 
O32 C32 C33 C34 169.7(7) . . . . ? 
O31 C32 C33 C34 -10.4(9) . . . . ? 
O32 C32 C33 C38 -5.6(11) . . . . ? 
O31 C32 C33 C38 174.2(6) . . . . ? 
C38 C33 C34 C35 2.0(10) . . . . ? 
C32 C33 C34 C35 -173.4(7) . . . . ? 
C33 C34 C35 C36 -1.5(11) . . . . ? 
C34 C35 C36 O36 178.2(7) . . . . ? 
C34 C35 C36 C37 -0.4(11) . . . . ? 
C37 C36 O36 C36M 173.1(7) . . . . ? 
C35 C36 O36 C36M -5.5(10) . . . . ? 
O36 C36 C37 C38 -176.9(6) . . . . ? 
C35 C36 C37 C38 1.8(11) . . . . ? 
C36 C37 C38 C33 -1.2(11) . . . . ? 
C34 C33 C38 C37 -0.7(10) . . . . ? 
C32 C33 C38 C37 174.9(6) . . . . ? 

_refine_diff_density_max    0.59 
_refine_diff_density_min   -0.39 
_refine_diff_density_rms    0.09 

#===END