# Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 1999
# CCDC Number: 186/1705

data_global
#==============================================================================

_audit_creation_method        'manual editing of form.cif'

# PROCESSING SUMMARY (IUCr Office Use Only)

_journal_data_validation_number      9/06494J

_journal_date_recd_electronic        'August 10, 1999'
_journal_date_to_coeditor            ?
_journal_date_from_coeditor          ?
_journal_date_accepted               ?
_journal_date_printers_first         ?
_journal_date_printers_final         ?
_journal_date_proofs_out             ?
_journal_date_proofs_in              ?
_journal_coeditor_name               'Debbie Middleton'
_journal_coeditor_code               ?
_journal_coeditor_notes
; ?
;
_journal_techeditor_code             ?
_iucr_compatibility_tag       ACTA95
_journal_techeditor_notes
; ?
;
_journal_coden_ASTM                  ?
_journal_name_full                   'J.C.S.Dalton Transactions'
_journal_year                        1999
_journal_volume                      ?
_journal_issue                       ?
_journal_page_first                  ?
_journal_page_last                   ?
_journal_paper_category              ?
_journal_suppl_publ_number           ?
_journal_suppl_publ_pages            ?

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

# SUBMISSION DETAILS

_publ_contact_author_name     'Jagadese J. Vittal'
_publ_contact_author_address
; Department of Chemistry
  National University of Singapore
  Kent Ridge
  Singapore 119 260
;
_publ_contact_author_email    chmjjv@nus.edu.sg
_publ_contact_author_fax          '(65) 874 2975'
_publ_contact_author_phone        '(65) 779 1691'

_publ_contact_letter
; Please consider this CIF submission for publication in
  Inorganic Chemistry.
;
_publ_requested_journal    'J.C.S.Dalton Transactions'
_publ_requested_category          FM


# TITLE AND AUTHOR LIST

_publ_section_title
; Chemistry of Thiocarboxylates: Synthesis and NMR (^113^Cd and ^199^Hg)
  Spectra of Thioacetate Complexes of Group 12 metals.  Structures of
  (Ph~4~P)[Zn(SC{O}Me)~3~(H~2~O)] and of (Ph~4~P)[Cd(SC{O}Me)~3~]
;
_publ_section_title_footnote
; Contribution No. ...
;
loop_
_publ_author_name
_publ_author_address
 'Jeyagowry T. Sampanthar'
; Department of Chemistry
  National University of Singapore
  Kent Ridge
  Singapore 119 260
;
 'Theivanayagam C Deivaraj'
; Department of Chemistry
  National University of Singapore
  Kent Ridge
  Singapore 119 260
;
 'Jagadese J. Vittal'
; Department of Chemistry
  National University of Singapore
  Kent Ridge
  Singapore 119 260
;
 'Philip A.W. Dean'
; Department of Chemistry 
  University of Western Ontario
  LONDON, Ontario
  Canada N6A 5B7
;
#############################################################
data_jj9 
 
_audit_creation_method            SHELXL 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_formula_moiety          ? 
_chemical_formula_structural      '(Ph~4~P)[Zn(SC{O}Me)~3~(H~2~O)]'
_chemical_formula_analytical      ? 
_chemical_formula_sum             'C30 H31 O4 P S3 Zn' 
_chemical_formula_weight          648.07 
_chemical_melting_point           ? 
_chemical_compound_source         'see text' 
 
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' 
 'O'  'O'   0.0106   0.0060 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'P'  'P'   0.1023   0.0942 
 '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' 
 'Zn'  'Zn'   0.2839   1.4301 
 '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                    11.6160(3) 
_cell_length_b                    19.2122(3) 
_cell_length_c                    14.3978(3) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  93.281(1) 
_cell_angle_gamma                 90.00 
_cell_volume                      3207.88(12) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     296(2) 
_cell_measurement_reflns_used     5677
_cell_measurement_theta_min       1.77
_cell_measurement_theta_max       29.32
 
_exptl_crystal_description        'long thin rods, cut'
_exptl_crystal_colour             'yellow'
_exptl_crystal_size_max           0.3
_exptl_crystal_size_mid           0.2
_exptl_crystal_size_min           0.15
_exptl_crystal_density_meas       'not measured'
_exptl_crystal_density_diffrn     1.342 
_exptl_crystal_density_method     ? 
_exptl_crystal_F_000              1344 
_exptl_absorpt_coefficient_mu     1.042 
_exptl_absorpt_correction_type    'SADABS (Sheldrick, 1996)'
_exptl_absorpt_correction_T_min   0.6632
_exptl_absorpt_correction_T_max   0.8622
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       296(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        'Siemens SMART CCD System'
_diffrn_measurement_method        'frames \w scans'
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             14196 
_diffrn_reflns_av_R_equivalents   0.0292 
_diffrn_reflns_av_sigmaI/netI     0.0482 
_diffrn_reflns_limit_h_min        -15 
_diffrn_reflns_limit_h_max        12 
_diffrn_reflns_limit_k_min        -23 
_diffrn_reflns_limit_k_max        26 
_diffrn_reflns_limit_l_min        -19 
_diffrn_reflns_limit_l_max        10 
_diffrn_reflns_theta_min          1.77 
_diffrn_reflns_theta_max          29.32 
_reflns_number_total              6666 
_reflns_number_observed           4267 
_reflns_observed_criterion        >2sigma(I) 
 
_computing_data_collection        'SMART (Siemens, 1996)' 
_computing_cell_refinement        'SAINT (Siemens, 1996)' 
_computing_data_reduction         'SAINT (Siemens, 1996)' 
_computing_structure_solution     'SHELXS-86 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXTL (Siemens, 1996)' 
_computing_molecular_graphics     'SHELXTL (Siemens, 1996)'  
_computing_publication_material   'SHELXTL (Siemens, 1996)'  
 
_refine_special_details 
; 
 Refinement on F^2^ for ALL reflections except for 1 with very negative F^2^ 
 or flagged by the user for potential systematic errors.  Weighted R-factors 
 wR and all goodnesses of fit S are based on F^2^, conventional R-factors R 
 are based on F, with F set to zero for negative F^2^. The observed criterion 
 of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F^2^ are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
; 
 
_refine_ls_structure_factor_coef  Fsqd  
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme 
 'calc w=1/[\s^2^(Fo^2^)+(0.0324P)^2^+2.1156P] where P=(Fo^2^+2Fc^2^)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     ? 
_refine_ls_extinction_method      SHELXL 
_refine_ls_extinction_coef        0.0009(2) 
_refine_ls_extinction_expression 
 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' 
_refine_ls_number_reflns          6665 
_refine_ls_number_parameters      363 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0981 
_refine_ls_R_factor_obs           0.0552 
_refine_ls_wR_factor_all          0.1157 
_refine_ls_wR_factor_obs          0.1003 
_refine_ls_goodness_of_fit_all    1.040 
_refine_ls_goodness_of_fit_obs    1.145 
_refine_ls_restrained_S_all       1.041 
_refine_ls_restrained_S_obs       1.145 
_refine_ls_shift/esd_max          0.008 
_refine_ls_shift/esd_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_thermal_displace_type 
 _atom_site_occupancy 
 _atom_site_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_group 
Zn1 Zn 0.71619(4) 0.07595(2) 0.24604(3) 0.0628(2) Uani 1 d . . 
S1 S 0.60626(9) 0.02333(6) 0.12697(7) 0.0814(3) Uani 1 d . . 
S2 S 0.84627(9) -0.00069(6) 0.32337(7) 0.0726(3) Uani 1 d . . 
S3 S 0.78747(11) 0.18595(6) 0.21171(8) 0.0824(3) Uani 1 d . . 
O1 O 0.8259(2) 0.02713(14) 0.0993(2) 0.0779(8) Uani 1 d . . 
O2 O 0.7369(3) 0.0241(2) 0.4746(2) 0.0861(8) Uani 1 d . . 
O3 O 0.6481(3) 0.2278(2) 0.3391(3) 0.1120(12) Uani 1 d . . 
O4 O 0.6038(2) 0.0948(2) 0.3509(2) 0.0791(8) Uani 1 d . . 
H1 H 0.6940(32) 0.0525(18) 0.4004(27) 0.083(9) Uiso 1 d . . 
H2 H 0.6162(36) 0.1381(20) 0.3547(29) 0.083(9) Uiso 1 d . . 
C1 C 0.7307(4) 0.0084(2) 0.0688(3) 0.0706(10) Uani 1 d . . 
C2 C 0.7179(5) -0.0298(3) -0.0228(3) 0.130(2) Uani 1 d . . 
H2A H 0.6542(25) -0.0107(16) -0.0598(13) 0.195 Uiso 1 calc R . 
H2B H 0.7040(39) -0.0782(5) -0.0115(4) 0.195 Uiso 1 calc R . 
H2C H 0.7873(15) -0.0248(20) -0.0553(14) 0.195 Uiso 1 calc R . 
C3 C 0.8099(3) -0.0097(2) 0.4353(3) 0.0688(10) Uani 1 d . . 
C4 C 0.8740(5) -0.0662(3) 0.4889(4) 0.127(2) Uani 1 d . . 
H4A H 0.9410(21) -0.0793(16) 0.4569(16) 0.191 Uiso 1 calc R . 
H4B H 0.8246(13) -0.1059(9) 0.4941(26) 0.191 Uiso 1 calc R . 
H4C H 0.8973(33) -0.0494(8) 0.5499(11) 0.191 Uiso 1 calc R . 
C5 C 0.7216(4) 0.2434(2) 0.2846(3) 0.0835(13) Uani 1 d . . 
C6 C 0.7624(5) 0.3179(2) 0.2808(5) 0.132(2) Uani 1 d . . 
H6A H 0.8450(5) 0.3188(3) 0.2807(34) 0.198 Uiso 1 calc R . 
H6B H 0.7380(36) 0.3427(7) 0.3341(17) 0.198 Uiso 1 calc R . 
H6C H 0.7301(32) 0.3396(8) 0.2252(17) 0.198 Uiso 1 calc R . 
P1 P 0.78504(7) 0.23508(4) 0.68861(6) 0.0463(2) Uani 1 d . . 
C1A C 0.6578(3) 0.1862(2) 0.6540(2) 0.0537(8) Uani 1 d . . 
C2A C 0.5981(3) 0.2013(2) 0.5696(3) 0.0663(10) Uani 1 d . . 
H2A1 H 0.6238(3) 0.2366(2) 0.5318(3) 0.080 Uiso 1 calc R . 
C3A C 0.5005(4) 0.1636(3) 0.5424(4) 0.0906(14) Uani 1 d . . 
H3A H 0.4599(4) 0.1737(3) 0.4866(4) 0.109 Uiso 1 calc R . 
C4A C 0.4640(4) 0.1112(3) 0.5981(5) 0.108(2) Uani 1 d . . 
H4A1 H 0.3993(4) 0.0854(3) 0.5789(5) 0.130 Uiso 1 calc R . 
C5A C 0.5206(4) 0.0965(2) 0.6805(5) 0.101(2) Uani 1 d . . 
H5A H 0.4938(4) 0.0611(2) 0.7177(5) 0.121 Uiso 1 calc R . 
C6A C 0.6188(3) 0.1339(2) 0.7100(3) 0.0743(11) Uani 1 d . . 
H6A1 H 0.6575(3) 0.1239(2) 0.7668(3) 0.089 Uiso 1 calc R . 
C1B C 0.7458(3) 0.3212(2) 0.7229(2) 0.0501(8) Uani 1 d . . 
C2B C 0.6355(3) 0.3470(2) 0.7031(3) 0.0631(9) Uani 1 d . . 
H2B1 H 0.5793(3) 0.3191(2) 0.6733(3) 0.076 Uiso 1 calc R . 
C3B C 0.6098(4) 0.4142(2) 0.7281(3) 0.0826(12) Uani 1 d . . 
H3B H 0.5363(4) 0.4319(2) 0.7141(3) 0.099 Uiso 1 calc R . 
C4B C 0.6907(5) 0.4551(2) 0.7730(3) 0.0900(14) Uani 1 d . . 
H4B1 H 0.6719(5) 0.5003(2) 0.7894(3) 0.108 Uiso 1 calc R . 
C5B C 0.8004(4) 0.4301(2) 0.7945(3) 0.0844(13) Uani 1 d . . 
H5B H 0.8553(4) 0.4583(2) 0.8253(3) 0.101 Uiso 1 calc R . 
C6B C 0.8283(3) 0.3628(2) 0.7698(2) 0.0652(10) Uani 1 d . . 
H6B1 H 0.9018(3) 0.3454(2) 0.7846(2) 0.078 Uiso 1 calc R . 
C1C C 0.8748(3) 0.2388(2) 0.5910(2) 0.0482(8) Uani 1 d . . 
C2C C 0.8688(3) 0.1859(2) 0.5248(2) 0.0561(9) Uani 1 d . . 
H2C1 H 0.8207(3) 0.1479(2) 0.5328(2) 0.067 Uiso 1 calc R . 
C3C C 0.9333(3) 0.1891(2) 0.4478(3) 0.0667(10) Uani 1 d . . 
H3C H 0.9278(3) 0.1541(2) 0.4032(3) 0.080 Uiso 1 calc R . 
C4C C 1.0052(4) 0.2443(2) 0.4373(3) 0.0845(12) Uani 1 d . . 
H4C1 H 1.0487(4) 0.2465(2) 0.3851(3) 0.101 Uiso 1 calc R . 
C5C C 1.0146(4) 0.2966(2) 0.5020(3) 0.0963(15) Uani 1 d . . 
H5C H 1.0649(4) 0.3335(2) 0.4941(3) 0.116 Uiso 1 calc R . 
C6C C 0.9492(3) 0.2943(2) 0.5791(3) 0.0742(11) Uani 1 d . . 
H6C1 H 0.9549(3) 0.3298(2) 0.6229(3) 0.089 Uiso 1 calc R . 
C1D C 0.8575(3) 0.1925(2) 0.7861(2) 0.0505(8) Uani 1 d . . 
C2D C 0.9399(3) 0.1417(2) 0.7727(2) 0.0560(8) Uani 1 d . . 
H2D H 0.9644(3) 0.1333(2) 0.7133(2) 0.067 Uiso 1 calc R . 
C3D C 0.9857(3) 0.1036(2) 0.8473(3) 0.0675(10) Uani 1 d . . 
H3D H 1.0402(3) 0.0693(2) 0.8380(3) 0.081 Uiso 1 calc R . 
C4D C 0.9511(4) 0.1162(2) 0.9346(3) 0.0788(12) Uani 1 d . . 
H4D H 0.9821(4) 0.0902(2) 0.9844(3) 0.095 Uiso 1 calc R . 
C5D C 0.8706(4) 0.1672(2) 0.9498(3) 0.0843(13) Uani 1 d . . 
H5D H 0.8478(4) 0.1758(2) 1.0097(3) 0.101 Uiso 1 calc R . 
C6D C 0.8241(4) 0.2052(2) 0.8756(3) 0.0711(10) Uani 1 d . . 
H6D H 0.7700(4) 0.2397(2) 0.8855(3) 0.085 Uiso 1 calc R . 
 
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 
Zn1 0.0612(3) 0.0749(3) 0.0523(2) 0.0012(2) 0.0024(2) 0.0024(2) 
S1 0.0691(7) 0.1062(8) 0.0676(6) -0.0077(6) -0.0061(5) -0.0039(6) 
S2 0.0712(7) 0.0864(7) 0.0607(6) 0.0046(5) 0.0075(5) 0.0145(5) 
S3 0.1028(9) 0.0793(7) 0.0663(6) 0.0070(5) 0.0157(6) -0.0061(6) 
O1 0.075(2) 0.093(2) 0.065(2) 0.0049(15) -0.0016(15) 0.002(2) 
O2 0.098(2) 0.095(2) 0.066(2) 0.001(2) 0.013(2) 0.012(2) 
O3 0.117(3) 0.088(2) 0.136(3) 0.028(2) 0.053(3) 0.034(2) 
O4 0.065(2) 0.092(2) 0.081(2) -0.003(2) 0.0165(15) 0.005(2) 
C1 0.088(3) 0.071(2) 0.052(2) 0.001(2) -0.002(2) 0.005(2) 
C2 0.125(5) 0.177(6) 0.089(4) -0.060(4) 0.004(3) -0.006(4) 
C3 0.060(3) 0.077(3) 0.069(3) 0.002(2) 0.000(2) 0.000(2) 
C4 0.129(5) 0.163(5) 0.090(3) 0.043(4) 0.009(3) 0.057(4) 
C5 0.085(3) 0.067(3) 0.099(3) 0.022(2) 0.005(3) 0.019(2) 
C6 0.130(5) 0.069(3) 0.201(7) 0.011(4) 0.038(5) 0.013(3) 
P1 0.0449(5) 0.0464(4) 0.0476(5) 0.0003(4) 0.0043(4) -0.0008(4) 
C1A 0.041(2) 0.054(2) 0.067(2) -0.005(2) 0.008(2) -0.0038(14) 
C2A 0.052(2) 0.079(2) 0.068(2) -0.010(2) 0.003(2) -0.005(2) 
C3A 0.053(3) 0.119(4) 0.099(3) -0.032(3) -0.006(2) -0.004(2) 
C4A 0.064(3) 0.101(4) 0.161(6) -0.034(4) 0.009(4) -0.024(3) 
C5A 0.076(3) 0.074(3) 0.156(5) 0.007(3) 0.027(4) -0.021(2) 
C6A 0.064(3) 0.063(2) 0.098(3) 0.006(2) 0.016(2) -0.010(2) 
C1B 0.054(2) 0.047(2) 0.050(2) -0.0011(15) 0.011(2) 0.0022(15) 
C2B 0.061(2) 0.061(2) 0.068(2) 0.003(2) 0.014(2) 0.008(2) 
C3B 0.087(3) 0.073(3) 0.090(3) 0.005(2) 0.026(3) 0.025(2) 
C4B 0.133(5) 0.057(2) 0.083(3) -0.006(2) 0.030(3) 0.019(3) 
C5B 0.109(4) 0.058(2) 0.086(3) -0.017(2) 0.008(3) -0.012(2) 
C6B 0.071(3) 0.060(2) 0.065(2) -0.008(2) 0.003(2) -0.001(2) 
C1C 0.045(2) 0.053(2) 0.047(2) 0.0023(15) 0.0028(15) 0.0008(14) 
C2C 0.051(2) 0.062(2) 0.055(2) -0.004(2) 0.003(2) 0.002(2) 
C3C 0.063(2) 0.083(3) 0.055(2) -0.010(2) 0.005(2) 0.009(2) 
C4C 0.077(3) 0.113(4) 0.066(3) -0.004(3) 0.025(2) -0.003(3) 
C5C 0.095(4) 0.101(3) 0.098(3) -0.009(3) 0.047(3) -0.036(3) 
C6C 0.077(3) 0.074(2) 0.073(3) -0.012(2) 0.023(2) -0.024(2) 
C1D 0.050(2) 0.054(2) 0.048(2) 0.0011(15) 0.007(2) 0.0008(15) 
C2D 0.057(2) 0.056(2) 0.055(2) 0.001(2) 0.003(2) 0.002(2) 
C3D 0.066(3) 0.065(2) 0.071(3) 0.011(2) 0.001(2) 0.009(2) 
C4D 0.087(3) 0.082(3) 0.066(3) 0.025(2) -0.003(2) 0.003(2) 
C5D 0.104(4) 0.103(3) 0.047(2) 0.007(2) 0.015(2) 0.008(3) 
C6D 0.077(3) 0.080(2) 0.058(2) 0.007(2) 0.013(2) 0.016(2) 
 
_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 
Zn1 O4 2.083(3) . ? 
Zn1 S1 2.3111(11) . ? 
Zn1 S3 2.3329(12) . ? 
Zn1 S2 2.3449(11) . ? 
Zn1 O1 2.697(3) . ? 
Zn1 O3 3.324(3) . ? 
Zn1 O2 3.434(3) . ? 
S1 C1 1.735(5) . ? 
S2 C3 1.698(4) . ? 
S3 C5 1.732(5) . ? 
O1 C1 1.220(4) . ? 
O2 C3 1.232(4) . ? 
O3 C5 1.229(5) . ? 
C1 C2 1.510(6) . ? 
C3 C4 1.504(6) . ? 
C5 C6 1.509(6) . ? 
P1 C1D 1.792(3) . ? 
P1 C1B 1.793(3) . ? 
P1 C1A 1.797(3) . ? 
P1 C1C 1.798(3) . ? 
C1A C6A 1.380(5) . ? 
C1A C2A 1.395(5) . ? 
C2A C3A 1.382(5) . ? 
C3A C4A 1.368(7) . ? 
C4A C5A 1.353(7) . ? 
C5A C6A 1.394(6) . ? 
C1B C2B 1.389(5) . ? 
C1B C6B 1.392(5) . ? 
C2B C3B 1.378(5) . ? 
C3B C4B 1.358(6) . ? 
C4B C5B 1.381(6) . ? 
C5B C6B 1.384(5) . ? 
C1C C6C 1.388(5) . ? 
C1C C2C 1.393(4) . ? 
C2C C3C 1.375(5) . ? 
C3C C4C 1.363(6) . ? 
C4C C5C 1.371(6) . ? 
C5C C6C 1.381(5) . ? 
C1D C2D 1.388(4) . ? 
C1D C6D 1.388(5) . ? 
C2D C3D 1.381(5) . ? 
C3D C4D 1.363(5) . ? 
C4D C5D 1.380(6) . ? 
C5D C6D 1.380(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 
O4 Zn1 S1 105.70(9) . . ? 
O4 Zn1 S3 103.94(9) . . ? 
S1 Zn1 S3 115.27(4) . . ? 
O4 Zn1 S2 100.30(9) . . ? 
S1 Zn1 S2 113.02(4) . . ? 
S3 Zn1 S2 116.27(4) . . ? 
O4 Zn1 O1 166.34(11) . . ? 
S1 Zn1 O1 62.13(7) . . ? 
S3 Zn1 O1 87.69(7) . . ? 
S2 Zn1 O1 80.39(6) . . ? 
O4 Zn1 O3 51.84(11) . . ? 
S1 Zn1 O3 123.27(7) . . ? 
S3 Zn1 O3 52.13(7) . . ? 
S2 Zn1 O3 121.44(7) . . ? 
O1 Zn1 O3 139.01(9) . . ? 
O4 Zn1 O2 50.83(10) . . ? 
S1 Zn1 O2 126.12(6) . . ? 
S3 Zn1 O2 117.36(6) . . ? 
S2 Zn1 O2 49.83(6) . . ? 
O1 Zn1 O2 129.76(8) . . ? 
O3 Zn1 O2 82.73(8) . . ? 
C1 S1 Zn1 89.42(14) . . ? 
C3 S2 Zn1 109.03(15) . . ? 
C5 S3 Zn1 105.9(2) . . ? 
C1 O1 Zn1 85.7(2) . . ? 
C3 O2 Zn1 74.0(2) . . ? 
C5 O3 Zn1 76.6(3) . . ? 
O1 C1 C2 120.0(4) . . ? 
O1 C1 S1 122.7(3) . . ? 
C2 C1 S1 117.3(4) . . ? 
O2 C3 C4 118.6(4) . . ? 
O2 C3 S2 126.7(3) . . ? 
C4 C3 S2 114.7(3) . . ? 
O3 C5 C6 119.1(5) . . ? 
O3 C5 S3 125.3(3) . . ? 
C6 C5 S3 115.6(4) . . ? 
C1D P1 C1B 108.76(15) . . ? 
C1D P1 C1A 108.7(2) . . ? 
C1B P1 C1A 109.9(2) . . ? 
C1D P1 C1C 111.25(15) . . ? 
C1B P1 C1C 110.23(15) . . ? 
C1A P1 C1C 108.0(2) . . ? 
C6A C1A C2A 119.8(3) . . ? 
C6A C1A P1 120.7(3) . . ? 
C2A C1A P1 119.5(3) . . ? 
C3A C2A C1A 119.8(4) . . ? 
C4A C3A C2A 119.7(5) . . ? 
C5A C4A C3A 121.0(5) . . ? 
C4A C5A C6A 120.5(5) . . ? 
C1A C6A C5A 119.1(4) . . ? 
C2B C1B C6B 119.7(3) . . ? 
C2B C1B P1 121.3(3) . . ? 
C6B C1B P1 119.0(3) . . ? 
C3B C2B C1B 119.5(4) . . ? 
C4B C3B C2B 120.8(4) . . ? 
C3B C4B C5B 120.7(4) . . ? 
C4B C5B C6B 119.6(4) . . ? 
C5B C6B C1B 119.7(4) . . ? 
C6C C1C C2C 118.8(3) . . ? 
C6C C1C P1 121.4(3) . . ? 
C2C C1C P1 119.8(3) . . ? 
C3C C2C C1C 120.7(3) . . ? 
C4C C3C C2C 119.4(4) . . ? 
C3C C4C C5C 121.3(4) . . ? 
C4C C5C C6C 119.8(4) . . ? 
C5C C6C C1C 120.0(4) . . ? 
C2D C1D C6D 119.0(3) . . ? 
C2D C1D P1 120.6(3) . . ? 
C6D C1D P1 120.1(3) . . ? 
C3D C2D C1D 120.1(3) . . ? 
C4D C3D C2D 120.2(4) . . ? 
C3D C4D C5D 120.7(4) . . ? 
C6D C5D C4D 119.4(4) . . ? 
C5D C6D C1D 120.5(4) . . ? 
 
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 
 O4 Zn1 S1 C1 -172.8(2) . . . . ? 
 S3 Zn1 S1 C1 73.01(13) . . . . ? 
 S2 Zn1 S1 C1 -64.07(13) . . . . ? 
 O1 Zn1 S1 C1 0.47(14) . . . . ? 
 O3 Zn1 S1 C1 132.86(15) . . . . ? 
 O2 Zn1 S1 C1 -120.19(14) . . . . ? 
 O4 Zn1 S2 C3 -3.4(2) . . . . ? 
 S1 Zn1 S2 C3 -115.51(15) . . . . ? 
 S3 Zn1 S2 C3 107.86(15) . . . . ? 
 O1 Zn1 S2 C3 -169.6(2) . . . . ? 
 O3 Zn1 S2 C3 47.9(2) . . . . ? 
 O2 Zn1 S2 C3 3.1(2) . . . . ? 
 O4 Zn1 S3 C5 -0.2(2) . . . . ? 
 S1 Zn1 S3 C5 114.9(2) . . . . ? 
 S2 Zn1 S3 C5 -109.4(2) . . . . ? 
 O1 Zn1 S3 C5 172.5(2) . . . . ? 
 O3 Zn1 S3 C5 1.3(2) . . . . ? 
 O2 Zn1 S3 C5 -53.1(2) . . . . ? 
 O4 Zn1 O1 C1 27.8(5) . . . . ? 
 S1 Zn1 O1 C1 -0.7(2) . . . . ? 
 S3 Zn1 O1 C1 -121.0(2) . . . . ? 
 S2 Zn1 O1 C1 121.9(2) . . . . ? 
 O3 Zn1 O1 C1 -110.4(2) . . . . ? 
 O2 Zn1 O1 C1 114.6(2) . . . . ? 
 O4 Zn1 O2 C3 167.4(3) . . . . ? 
 S1 Zn1 O2 C3 86.7(2) . . . . ? 
 S3 Zn1 O2 C3 -106.7(2) . . . . ? 
 S2 Zn1 O2 C3 -4.3(2) . . . . ? 
 O1 Zn1 O2 C3 5.1(3) . . . . ? 
 O3 Zn1 O2 C3 -147.0(2) . . . . ? 
 O4 Zn1 O3 C5 176.3(3) . . . . ? 
 S1 Zn1 O3 C5 -99.6(3) . . . . ? 
 S3 Zn1 O3 C5 -1.8(2) . . . . ? 
 S2 Zn1 O3 C5 98.7(3) . . . . ? 
 O1 Zn1 O3 C5 -15.2(3) . . . . ? 
 O2 Zn1 O3 C5 131.5(3) . . . . ? 
 Zn1 O1 C1 C2 -178.6(4) . . . . ? 
 Zn1 O1 C1 S1 0.9(3) . . . . ? 
 Zn1 S1 C1 O1 -1.1(3) . . . . ? 
 Zn1 S1 C1 C2 178.5(4) . . . . ? 
 Zn1 O2 C3 C4 -173.3(4) . . . . ? 
 Zn1 O2 C3 S2 5.6(3) . . . . ? 
 Zn1 S2 C3 O2 -8.4(4) . . . . ? 
 Zn1 S2 C3 C4 170.5(3) . . . . ? 
 Zn1 O3 C5 C6 -175.9(5) . . . . ? 
 Zn1 O3 C5 S3 2.3(3) . . . . ? 
 Zn1 S3 C5 O3 -3.4(5) . . . . ? 
 Zn1 S3 C5 C6 174.9(4) . . . . ? 
 C1D P1 C1A C6A 11.7(3) . . . . ? 
 C1B P1 C1A C6A -107.2(3) . . . . ? 
 C1C P1 C1A C6A 132.5(3) . . . . ? 
 C1D P1 C1A C2A -168.3(3) . . . . ? 
 C1B P1 C1A C2A 72.8(3) . . . . ? 
 C1C P1 C1A C2A -47.5(3) . . . . ? 
 C6A C1A C2A C3A -0.3(5) . . . . ? 
 P1 C1A C2A C3A 179.6(3) . . . . ? 
 C1A C2A C3A C4A -0.7(6) . . . . ? 
 C2A C3A C4A C5A 1.3(8) . . . . ? 
 C3A C4A C5A C6A -0.9(8) . . . . ? 
 C2A C1A C6A C5A 0.8(6) . . . . ? 
 P1 C1A C6A C5A -179.2(3) . . . . ? 
 C4A C5A C6A C1A -0.2(7) . . . . ? 
 C1D P1 C1B C2B -132.1(3) . . . . ? 
 C1A P1 C1B C2B -13.3(3) . . . . ? 
 C1C P1 C1B C2B 105.6(3) . . . . ? 
 C1D P1 C1B C6B 48.1(3) . . . . ? 
 C1A P1 C1B C6B 166.9(3) . . . . ? 
 C1C P1 C1B C6B -74.1(3) . . . . ? 
 C6B C1B C2B C3B 1.8(5) . . . . ? 
 P1 C1B C2B C3B -178.0(3) . . . . ? 
 C1B C2B C3B C4B -1.0(6) . . . . ? 
 C2B C3B C4B C5B 0.1(7) . . . . ? 
 C3B C4B C5B C6B 0.1(7) . . . . ? 
 C4B C5B C6B C1B 0.7(6) . . . . ? 
 C2B C1B C6B C5B -1.6(5) . . . . ? 
 P1 C1B C6B C5B 178.2(3) . . . . ? 
 C1D P1 C1C C6C -89.4(3) . . . . ? 
 C1B P1 C1C C6C 31.3(3) . . . . ? 
 C1A P1 C1C C6C 151.4(3) . . . . ? 
 C1D P1 C1C C2C 91.8(3) . . . . ? 
 C1B P1 C1C C2C -147.5(2) . . . . ? 
 C1A P1 C1C C2C -27.4(3) . . . . ? 
 C6C C1C C2C C3C -1.5(5) . . . . ? 
 P1 C1C C2C C3C 177.4(3) . . . . ? 
 C1C C2C C3C C4C 1.2(5) . . . . ? 
 C2C C3C C4C C5C 0.0(6) . . . . ? 
 C3C C4C C5C C6C -0.9(7) . . . . ? 
 C4C C5C C6C C1C 0.5(7) . . . . ? 
 C2C C1C C6C C5C 0.7(6) . . . . ? 
 P1 C1C C6C C5C -178.2(3) . . . . ? 
 C1B P1 C1D C2D -150.8(3) . . . . ? 
 C1A P1 C1D C2D 89.6(3) . . . . ? 
 C1C P1 C1D C2D -29.2(3) . . . . ? 
 C1B P1 C1D C6D 35.3(3) . . . . ? 
 C1A P1 C1D C6D -84.4(3) . . . . ? 
 C1C P1 C1D C6D 156.9(3) . . . . ? 
 C6D C1D C2D C3D 1.4(5) . . . . ? 
 P1 C1D C2D C3D -172.6(3) . . . . ? 
 C1D C2D C3D C4D -0.7(6) . . . . ? 
 C2D C3D C4D C5D -0.3(6) . . . . ? 
 C3D C4D C5D C6D 0.5(7) . . . . ? 
 C4D C5D C6D C1D 0.2(7) . . . . ? 
 C2D C1D C6D C5D -1.2(6) . . . . ? 
 P1 C1D C6D C5D 172.9(3) . . . . ? 
 
_refine_diff_density_max    0.234 
_refine_diff_density_min   -0.219 
_refine_diff_density_rms    0.044 

#====END
#==============================================================================
# Additional structures (last six sections and associated data_? identifiers)
# may be added at this point.
#==============================================================================
 
data_jj10 
 
_audit_creation_method            SHELXL 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_formula_moiety          ? 
_chemical_formula_structural      (Ph~4~P)[Cd(S{O}CMe)~3~]
_chemical_formula_analytical      ? 
_chemical_formula_sum             'C30 H29 Cd O3 P S3' 
_chemical_formula_weight          677.08 
_chemical_melting_point           ? 
_chemical_compound_source         'see text' 
 
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' 
 'O'  'O'   0.0106   0.0060 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'P'  'P'   0.1023   0.0942 
 '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' 
 'Cd'  'Cd'  -0.8075   1.2024 
 '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)'
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, y+1/2, -z' 
 
_cell_length_a                    10.7195(1) 
_cell_length_b                    13.0561(2) 
_cell_length_c                    11.2199(2) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  100.701(1) 
_cell_angle_gamma                 90.00 
_cell_volume                      1542.97(4) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     296(2) 
_cell_measurement_reflns_used     8184
_cell_measurement_theta_min       1.85
_cell_measurement_theta_max       29.19
 
_exptl_crystal_description        'monoclinicy blocks'
_exptl_crystal_colour             'yellow'
_exptl_crystal_size_max           0.4
_exptl_crystal_size_mid           0.25
_exptl_crystal_size_min           0.25
_exptl_crystal_density_meas       'not measured'
_exptl_crystal_density_diffrn     1.457 
_exptl_crystal_density_method     ? 
_exptl_crystal_F_000              688 
_exptl_absorpt_coefficient_mu     0.991 
_exptl_absorpt_correction_type    'SADABS (Sheldrick, 1996)'
_exptl_absorpt_correction_T_min   0.6894
_exptl_absorpt_correction_T_max   0.8312
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       296(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        'Siemens SMART CCD System'
_diffrn_measurement_method        'frames \w scans'
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             9847 
_diffrn_reflns_av_R_equivalents   0.0128 
_diffrn_reflns_av_sigmaI/netI     0.0248 
_diffrn_reflns_limit_h_min        -14 
_diffrn_reflns_limit_h_max        9 
_diffrn_reflns_limit_k_min        -16 
_diffrn_reflns_limit_k_max        17 
_diffrn_reflns_limit_l_min        -14 
_diffrn_reflns_limit_l_max        15 
_diffrn_reflns_theta_min          1.85 
_diffrn_reflns_theta_max          29.19 
_reflns_number_total              6857 
_reflns_number_observed           6281 
_reflns_observed_criterion        >2sigma(I) 
 
_computing_data_collection        'SMART (Siemens, 1996)' 
_computing_cell_refinement        'SAINT (Siemens, 1996)' 
_computing_data_reduction         'SAINT (Siemens, 1996)' 
_computing_structure_solution     'SHELXS-86 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXTL (Siemens, 1996)' 
_computing_molecular_graphics     'SHELXTL (Siemens, 1996)'  
_computing_publication_material   'SHELXTL (Siemens, 1996)'  
 
_refine_special_details 
; 
 Refinement on F^2^ for ALL reflections except for 0 with very negative F^2^ 
 or flagged by the user for potential systematic errors.  Weighted R-factors 
 wR and all goodnesses of fit S are based on F^2^, conventional R-factors R 
 are based on F, with F set to zero for negative F^2^. The observed criterion 
 of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F^2^ are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
; 
 
_refine_ls_structure_factor_coef  Fsqd  
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme 
 'calc w=1/[\s^2^(Fo^2^)+(0.0340P)^2^+0.2165P] 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     
; 
riding model
;
_refine_ls_extinction_method      SHELXL 
_refine_ls_extinction_coef        0.0035(5) 
_refine_ls_extinction_expression 
 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' 
_refine_ls_abs_structure_details 
 'Flack H D (1983), Acta Cryst. A39, 876-881' 
_refine_ls_abs_structure_Flack    -0.03(2) 
_refine_ls_number_reflns          6857 
_refine_ls_number_parameters      344 
_refine_ls_number_restraints      1 
_refine_ls_R_factor_all           0.0309 
_refine_ls_R_factor_obs           0.0271 
_refine_ls_wR_factor_all          0.0678 
_refine_ls_wR_factor_obs          0.0656 
_refine_ls_goodness_of_fit_all    1.023 
_refine_ls_goodness_of_fit_obs    1.036 
_refine_ls_restrained_S_all       1.023 
_refine_ls_restrained_S_obs       1.036 
_refine_ls_shift/esd_max          -0.001 
_refine_ls_shift/esd_mean         0.000 
_refine_diff_density_max          0.363 
_refine_diff_density_min         -0.330 
_refine_diff_density_rms          0.037 
 
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 
Cd1 Cd 0.72861(2) 0.37697(2) 0.90977(2) 0.06266(7) Uani 1 d . . 
S1 S 0.70484(9) 0.23030(8) 0.75942(9) 0.0813(3) Uani 1 d . . 
S2 S 0.94415(8) 0.38956(11) 1.05065(6) 0.0819(3) Uani 1 d . . 
S3 S 0.54282(8) 0.40087(6) 1.02248(7) 0.0679(2) Uani 1 d . . 
O1 O 0.5626(3) 0.3853(3) 0.6985(2) 0.1056(9) Uani 1 d . . 
O2 O 0.9001(3) 0.4921(2) 0.8508(2) 0.0855(7) Uani 1 d . . 
O3 O 0.6377(2) 0.5571(2) 0.9242(2) 0.0747(6) Uani 1 d . . 
C1 C 0.5862(3) 0.2976(3) 0.6733(3) 0.0727(9) Uani 1 d . . 
C2 C 0.5139(5) 0.2469(5) 0.5612(5) 0.149(3) Uani 1 d . . 
H2A H 0.5448(5) 0.1784(5) 0.5557(5) 0.223 Uiso 1 calc R . 
H2B H 0.5254(5) 0.2851(5) 0.4909(5) 0.223 Uiso 1 calc R . 
H2C H 0.4253(5) 0.2448(5) 0.5653(5) 0.223 Uiso 1 calc R . 
C3 C 0.9769(3) 0.4745(3) 0.9443(3) 0.0710(8) Uani 1 d . . 
C4 C 1.1042(4) 0.5282(5) 0.9699(4) 0.112(2) Uani 1 d . . 
H4A H 1.1515(4) 0.5053(5) 1.0464(4) 0.169 Uiso 1 calc R . 
H4B H 1.0913(4) 0.6008(5) 0.9729(4) 0.169 Uiso 1 calc R . 
H4C H 1.1506(4) 0.5125(5) 0.9068(4) 0.169 Uiso 1 calc R . 
C5 C 0.5560(3) 0.5276(2) 0.9845(3) 0.0610(7) Uani 1 d . . 
C6 C 0.4667(4) 0.6024(3) 1.0269(5) 0.0961(13) Uani 1 d . . 
H6A H 0.4117(4) 0.5664(3) 1.0710(5) 0.144 Uiso 1 calc R . 
H6B H 0.4168(4) 0.6359(3) 0.9581(5) 0.144 Uiso 1 calc R . 
H6C H 0.5148(4) 0.6526(3) 1.0788(5) 0.144 Uiso 1 calc R . 
P1 P 0.11610(6) 0.42327(5) 0.54949(5) 0.04280(13) Uani 1 d . . 
C1A C -0.0479(2) 0.4505(2) 0.4860(2) 0.0470(5) Uani 1 d . . 
C2A C -0.0852(3) 0.4608(2) 0.3607(2) 0.0553(6) Uani 1 d . . 
H2A H -0.0256(3) 0.4527(2) 0.3109(2) 0.066 Uiso 1 calc R . 
C3A C -0.2077(3) 0.4827(3) 0.3107(3) 0.0701(8) Uani 1 d . . 
H3A H -0.2318(3) 0.4889(3) 0.2270(3) 0.084 Uiso 1 calc R . 
C4A C -0.2976(3) 0.4960(3) 0.3857(4) 0.0767(9) Uani 1 d . . 
H4A H -0.3814(3) 0.5116(3) 0.3521(4) 0.092 Uiso 1 calc R . 
C5A C -0.2608(3) 0.4859(3) 0.5089(3) 0.0762(9) Uani 1 d . . 
H5A H -0.3204(3) 0.4945(3) 0.5587(3) 0.091 Uiso 1 calc R . 
C6A C -0.1368(3) 0.4630(3) 0.5602(3) 0.0631(7) Uani 1 d . . 
H6A H -0.1130(3) 0.4560(3) 0.6438(3) 0.076 Uiso 1 calc R . 
C1B C 0.1247(2) 0.3320(2) 0.6702(2) 0.0447(5) Uani 1 d . . 
C2B C 0.2302(3) 0.3314(2) 0.7647(3) 0.0583(6) Uani 1 d . . 
H2B H 0.2965(3) 0.3772(2) 0.7637(3) 0.070 Uiso 1 calc R . 
C3B C 0.2358(3) 0.2634(3) 0.8589(3) 0.0726(9) Uani 1 d . . 
H3B H 0.3067(3) 0.2630(3) 0.9210(3) 0.087 Uiso 1 calc R . 
C4B C 0.1384(3) 0.1960(3) 0.8628(3) 0.0710(8) Uani 1 d . . 
H4B H 0.1427(3) 0.1514(3) 0.9280(3) 0.085 Uiso 1 calc R . 
C5B C 0.0356(3) 0.1943(3) 0.7711(3) 0.0710(8) Uani 1 d . . 
H5B H -0.0293(3) 0.1475(3) 0.7733(3) 0.085 Uiso 1 calc R . 
C6B C 0.0266(3) 0.2626(2) 0.6734(3) 0.0588(7) Uani 1 d . . 
H6B H -0.0443(3) 0.2617(2) 0.6114(3) 0.071 Uiso 1 calc R . 
C1C C 0.1917(2) 0.3732(3) 0.4307(2) 0.0473(4) Uani 1 d . . 
C2C C 0.1836(3) 0.2699(2) 0.4049(3) 0.0553(6) Uani 1 d . . 
H2C H 0.1461(3) 0.2258(2) 0.4529(3) 0.066 Uiso 1 calc R . 
C3C C 0.2320(3) 0.2317(3) 0.3062(3) 0.0697(8) Uani 1 d . . 
H3C H 0.2244(3) 0.1624(3) 0.2870(3) 0.084 Uiso 1 calc R . 
C4C C 0.2904(3) 0.2962(3) 0.2381(3) 0.0748(10) Uani 1 d . . 
H4C H 0.3242(3) 0.2703(3) 0.1737(3) 0.090 Uiso 1 calc R . 
C5C C 0.2995(3) 0.3995(3) 0.2641(3) 0.0770(11) Uani 1 d . . 
H5C H 0.3399(3) 0.4425(3) 0.2171(3) 0.092 Uiso 1 calc R . 
C6C C 0.2494(3) 0.4401(2) 0.3594(3) 0.0612(7) Uani 1 d . . 
H6C H 0.2539(3) 0.5100(2) 0.3755(3) 0.073 Uiso 1 calc R . 
C1D C 0.1947(3) 0.5386(2) 0.6111(2) 0.0510(6) Uani 1 d . . 
C2D C 0.3268(3) 0.5438(2) 0.6345(3) 0.0648(7) Uani 1 d . . 
H2D H 0.3743(3) 0.4897(2) 0.6126(3) 0.078 Uiso 1 calc R . 
C3D C 0.3871(4) 0.6292(3) 0.6900(3) 0.0827(10) Uani 1 d . . 
H3D H 0.4753(4) 0.6330(3) 0.7052(3) 0.099 Uiso 1 calc R . 
C4D C 0.3171(5) 0.7086(3) 0.7227(4) 0.0995(14) Uani 1 d . . 
H4D H 0.3581(5) 0.7665(3) 0.7590(4) 0.119 Uiso 1 calc R . 
C5D C 0.1872(5) 0.7036(3) 0.7024(4) 0.1003(14) Uani 1 d . . 
H5D H 0.1408(5) 0.7574(3) 0.7266(4) 0.120 Uiso 1 calc R . 
C6D C 0.1246(4) 0.6184(2) 0.6457(3) 0.0720(8) Uani 1 d . . 
H6D H 0.0364(4) 0.6152(2) 0.6312(3) 0.086 Uiso 1 calc R . 
 
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 
Cd1 0.06612(12) 0.06649(13) 0.05478(10) -0.00469(11) 0.00966(7) -0.00060(12) 
S1 0.0784(5) 0.0820(6) 0.0804(6) -0.0189(5) 0.0066(4) 0.0184(4) 
S2 0.0700(4) 0.1219(8) 0.0517(3) 0.0035(5) 0.0056(3) 0.0002(6) 
S3 0.0716(4) 0.0633(6) 0.0722(4) 0.0038(3) 0.0218(4) -0.0034(3) 
O1 0.145(2) 0.095(2) 0.0759(14) 0.000(2) 0.0188(15) 0.041(2) 
O2 0.090(2) 0.108(2) 0.0561(12) 0.0026(12) 0.0059(12) -0.0046(14) 
O3 0.0648(13) 0.0669(13) 0.092(2) 0.0103(12) 0.0130(11) -0.0096(10) 
C1 0.068(2) 0.089(3) 0.062(2) -0.011(2) 0.0144(14) 0.010(2) 
C2 0.118(4) 0.185(6) 0.119(4) -0.072(4) -0.039(3) 0.039(4) 
C3 0.072(2) 0.090(2) 0.052(2) -0.016(2) 0.0155(14) 0.001(2) 
C4 0.095(3) 0.160(5) 0.086(3) -0.009(3) 0.029(2) -0.030(3) 
C5 0.0498(14) 0.068(2) 0.061(2) -0.0007(14) 0.0000(12) -0.0048(13) 
C6 0.087(3) 0.077(3) 0.129(4) 0.000(2) 0.031(2) 0.010(2) 
P1 0.0474(3) 0.0397(3) 0.0399(3) -0.0014(2) 0.0044(2) -0.0012(2) 
C1A 0.0490(13) 0.0439(13) 0.0457(12) -0.0010(10) 0.0028(10) 0.0000(10) 
C2A 0.0590(15) 0.0593(15) 0.0449(12) 0.0030(11) 0.0024(11) -0.0009(12) 
C3A 0.069(2) 0.073(2) 0.060(2) 0.0045(15) -0.0081(14) 0.000(2) 
C4A 0.057(2) 0.077(2) 0.088(2) 0.000(2) -0.007(2) 0.0082(15) 
C5A 0.060(2) 0.083(2) 0.087(2) -0.002(2) 0.018(2) 0.011(2) 
C6A 0.061(2) 0.074(2) 0.0533(14) -0.0016(13) 0.0097(12) 0.0095(14) 
C1B 0.0504(13) 0.0416(11) 0.0424(11) -0.0019(9) 0.0095(10) 0.0029(9) 
C2B 0.0565(15) 0.0574(15) 0.0577(15) 0.0085(12) 0.0023(12) -0.0043(12) 
C3B 0.076(2) 0.075(2) 0.059(2) 0.015(2) -0.0071(15) 0.005(2) 
C4B 0.082(2) 0.065(2) 0.067(2) 0.0247(15) 0.018(2) 0.012(2) 
C5B 0.069(2) 0.057(2) 0.089(2) 0.021(2) 0.022(2) -0.0017(14) 
C6B 0.0529(15) 0.053(2) 0.068(2) 0.0060(12) 0.0061(13) -0.0055(12) 
C1C 0.0481(10) 0.0504(12) 0.0432(9) 0.0009(13) 0.0077(8) -0.0031(14) 
C2C 0.0551(14) 0.056(2) 0.0553(15) -0.0076(12) 0.0106(11) -0.0045(12) 
C3C 0.072(2) 0.075(2) 0.061(2) -0.017(2) 0.0091(15) 0.008(2) 
C4C 0.067(2) 0.111(3) 0.048(2) -0.009(2) 0.0156(14) 0.012(2) 
C5C 0.078(2) 0.107(4) 0.0508(15) 0.013(2) 0.0244(13) -0.002(2) 
C6C 0.067(2) 0.062(2) 0.0551(15) 0.0094(13) 0.0127(13) -0.0056(13) 
C1D 0.0622(15) 0.0386(12) 0.0483(13) -0.0010(10) -0.0003(11) -0.0041(11) 
C2D 0.067(2) 0.059(2) 0.065(2) -0.0015(14) 0.0042(14) -0.0125(14) 
C3D 0.087(2) 0.072(2) 0.081(2) 0.000(2) -0.007(2) -0.030(2) 
C4D 0.143(4) 0.057(2) 0.084(3) -0.013(2) -0.017(3) -0.027(2) 
C5D 0.147(4) 0.046(2) 0.098(3) -0.016(2) -0.003(3) 0.008(2) 
C6D 0.086(2) 0.0449(15) 0.078(2) -0.0065(14) -0.002(2) 0.0066(14) 
 
_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 
Cd1 S1 2.5334(9) . ? 
Cd1 S2 2.5510(8) . ? 
Cd1 O2 2.555(3) . ? 
Cd1 O3 2.562(3) . ? 
Cd1 S3 2.5687(8) . ? 
Cd1 O1 2.689(3) . ? 
S1 C1 1.694(4) . ? 
S2 C3 1.713(4) . ? 
S3 C5 1.721(3) . ? 
O1 C1 1.217(5) . ? 
O2 C3 1.228(4) . ? 
O3 C5 1.263(4) . ? 
C1 C2 1.502(6) . ? 
C3 C4 1.514(5) . ? 
C5 C6 1.505(5) . ? 
P1 C1B 1.794(2) . ? 
P1 C1D 1.799(2) . ? 
P1 C1A 1.805(2) . ? 
P1 C1C 1.806(2) . ? 
C1A C6A 1.387(4) . ? 
C1A C2A 1.394(3) . ? 
C2A C3A 1.359(4) . ? 
C3A C4A 1.403(5) . ? 
C4A C5A 1.372(5) . ? 
C5A C6A 1.380(4) . ? 
C1B C6B 1.394(4) . ? 
C1B C2B 1.399(4) . ? 
C2B C3B 1.374(4) . ? 
C3B C4B 1.373(5) . ? 
C4B C5B 1.361(5) . ? 
C5B C6B 1.402(4) . ? 
C1C C2C 1.378(4) . ? 
C1C C6C 1.404(4) . ? 
C2C C3C 1.399(4) . ? 
C3C C4C 1.364(5) . ? 
C4C C5C 1.380(6) . ? 
C5C C6C 1.388(4) . ? 
C1D C6D 1.382(4) . ? 
C1D C2D 1.393(4) . ? 
C2D C3D 1.379(5) . ? 
C3D C4D 1.369(6) . ? 
C4D C5D 1.370(7) . ? 
C5D C6D 1.391(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 
S1 Cd1 S2 115.40(4) . . ? 
S1 Cd1 O2 105.09(7) . . ? 
S2 Cd1 O2 60.66(6) . . ? 
S1 Cd1 O3 138.02(6) . . ? 
S2 Cd1 O3 102.30(6) . . ? 
O2 Cd1 O3 77.10(8) . . ? 
S1 Cd1 S3 115.36(3) . . ? 
S2 Cd1 S3 112.52(3) . . ? 
O2 Cd1 S3 135.81(7) . . ? 
O3 Cd1 S3 61.24(5) . . ? 
S1 Cd1 O1 58.35(8) . . ? 
S2 Cd1 O1 156.73(8) . . ? 
O2 Cd1 O1 97.95(10) . . ? 
O3 Cd1 O1 79.71(10) . . ? 
S3 Cd1 O1 88.98(7) . . ? 
C1 S1 Cd1 87.71(13) . . ? 
C3 S2 Cd1 83.63(11) . . ? 
C5 S3 Cd1 83.59(11) . . ? 
C1 O1 Cd1 92.0(2) . . ? 
C3 O2 Cd1 94.0(2) . . ? 
C5 O3 Cd1 93.7(2) . . ? 
O1 C1 C2 120.8(4) . . ? 
O1 C1 S1 121.4(3) . . ? 
C2 C1 S1 117.7(3) . . ? 
O2 C3 C4 120.9(4) . . ? 
O2 C3 S2 121.6(3) . . ? 
C4 C3 S2 117.5(3) . . ? 
O3 C5 C6 121.1(3) . . ? 
O3 C5 S3 121.5(3) . . ? 
C6 C5 S3 117.3(2) . . ? 
C1B P1 C1D 108.14(11) . . ? 
C1B P1 C1A 109.79(12) . . ? 
C1D P1 C1A 109.83(12) . . ? 
C1B P1 C1C 110.43(13) . . ? 
C1D P1 C1C 110.13(13) . . ? 
C1A P1 C1C 108.52(11) . . ? 
C6A C1A C2A 119.6(2) . . ? 
C6A C1A P1 120.9(2) . . ? 
C2A C1A P1 119.5(2) . . ? 
C3A C2A C1A 120.7(3) . . ? 
C2A C3A C4A 119.8(3) . . ? 
C5A C4A C3A 119.4(3) . . ? 
C4A C5A C6A 121.1(3) . . ? 
C5A C6A C1A 119.4(3) . . ? 
C6B C1B C2B 119.0(2) . . ? 
C6B C1B P1 121.2(2) . . ? 
C2B C1B P1 119.8(2) . . ? 
C3B C2B C1B 120.0(3) . . ? 
C4B C3B C2B 120.9(3) . . ? 
C5B C4B C3B 120.0(3) . . ? 
C4B C5B C6B 120.6(3) . . ? 
C1B C6B C5B 119.4(3) . . ? 
C2C C1C C6C 120.4(3) . . ? 
C2C C1C P1 119.4(2) . . ? 
C6C C1C P1 120.0(3) . . ? 
C1C C2C C3C 119.8(3) . . ? 
C4C C3C C2C 120.0(3) . . ? 
C3C C4C C5C 120.5(3) . . ? 
C4C C5C C6C 120.9(3) . . ? 
C5C C6C C1C 118.4(3) . . ? 
C6D C1D C2D 119.8(3) . . ? 
C6D C1D P1 119.9(2) . . ? 
C2D C1D P1 120.0(2) . . ? 
C3D C2D C1D 120.0(3) . . ? 
C4D C3D C2D 119.9(4) . . ? 
C5D C4D C3D 120.7(3) . . ? 
C4D C5D C6D 120.2(4) . . ? 
C1D C6D C5D 119.4(4) . . ? 
 
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 
 S2 Cd1 S1 C1 -157.74(13) . . . . ? 
 O2 Cd1 S1 C1 -93.44(15) . . . . ? 
 O3 Cd1 S1 C1 -6.1(2) . . . . ? 
 S3 Cd1 S1 C1 68.30(13) . . . . ? 
 O1 Cd1 S1 C1 -3.3(2) . . . . ? 
 S1 Cd1 S2 C3 95.21(12) . . . . ? 
 O2 Cd1 S2 C3 1.55(13) . . . . ? 
 O3 Cd1 S2 C3 -65.83(13) . . . . ? 
 S3 Cd1 S2 C3 -129.55(11) . . . . ? 
 O1 Cd1 S2 C3 26.7(2) . . . . ? 
 S1 Cd1 S3 C5 -133.00(10) . . . . ? 
 S2 Cd1 S3 C5 91.74(11) . . . . ? 
 O2 Cd1 S3 C5 21.28(13) . . . . ? 
 O3 Cd1 S3 C5 -0.30(12) . . . . ? 
 O1 Cd1 S3 C5 -79.11(13) . . . . ? 
 S1 Cd1 O1 C1 4.6(2) . . . . ? 
 S2 Cd1 O1 C1 85.5(4) . . . . ? 
 O2 Cd1 O1 C1 107.5(3) . . . . ? 
 O3 Cd1 O1 C1 -177.3(3) . . . . ? 
 S3 Cd1 O1 C1 -116.3(3) . . . . ? 
 S1 Cd1 O2 C3 -113.1(2) . . . . ? 
 S2 Cd1 O2 C3 -2.2(2) . . . . ? 
 O3 Cd1 O2 C3 110.1(2) . . . . ? 
 S3 Cd1 O2 C3 90.8(2) . . . . ? 
 O1 Cd1 O2 C3 -172.4(2) . . . . ? 
 S1 Cd1 O3 C5 97.3(2) . . . . ? 
 S2 Cd1 O3 C5 -108.7(2) . . . . ? 
 O2 Cd1 O3 C5 -164.4(2) . . . . ? 
 S3 Cd1 O3 C5 0.4(2) . . . . ? 
 O1 Cd1 O3 C5 94.9(2) . . . . ? 
 Cd1 O1 C1 C2 175.6(4) . . . . ? 
 Cd1 O1 C1 S1 -6.9(3) . . . . ? 
 Cd1 S1 C1 O1 7.3(3) . . . . ? 
 Cd1 S1 C1 C2 -175.1(4) . . . . ? 
 Cd1 O2 C3 C4 -176.3(3) . . . . ? 
 Cd1 O2 C3 S2 3.3(3) . . . . ? 
 Cd1 S2 C3 O2 -3.3(3) . . . . ? 
 Cd1 S2 C3 C4 176.3(3) . . . . ? 
 Cd1 O3 C5 C6 178.9(3) . . . . ? 
 Cd1 O3 C5 S3 -0.6(2) . . . . ? 
 Cd1 S3 C5 O3 0.6(2) . . . . ? 
 Cd1 S3 C5 C6 -178.9(3) . . . . ? 
 C1B P1 C1A C6A 41.6(3) . . . . ? 
 C1D P1 C1A C6A -77.2(3) . . . . ? 
 C1C P1 C1A C6A 162.3(2) . . . . ? 
 C1B P1 C1A C2A -139.6(2) . . . . ? 
 C1D P1 C1A C2A 101.6(2) . . . . ? 
 C1C P1 C1A C2A -18.8(3) . . . . ? 
 C6A C1A C2A C3A -0.2(4) . . . . ? 
 P1 C1A C2A C3A -179.1(2) . . . . ? 
 C1A C2A C3A C4A 0.6(5) . . . . ? 
 C2A C3A C4A C5A -0.5(6) . . . . ? 
 C3A C4A C5A C6A 0.1(6) . . . . ? 
 C4A C5A C6A C1A 0.2(6) . . . . ? 
 C2A C1A C6A C5A -0.2(5) . . . . ? 
 P1 C1A C6A C5A 178.6(3) . . . . ? 
 C1D P1 C1B C6B 146.0(2) . . . . ? 
 C1A P1 C1B C6B 26.2(3) . . . . ? 
 C1C P1 C1B C6B -93.4(2) . . . . ? 
 C1D P1 C1B C2B -32.4(2) . . . . ? 
 C1A P1 C1B C2B -152.2(2) . . . . ? 
 C1C P1 C1B C2B 88.1(2) . . . . ? 
 C6B C1B C2B C3B -0.1(4) . . . . ? 
 P1 C1B C2B C3B 178.4(3) . . . . ? 
 C1B C2B C3B C4B -0.7(5) . . . . ? 
 C2B C3B C4B C5B 1.5(6) . . . . ? 
 C3B C4B C5B C6B -1.4(5) . . . . ? 
 C2B C1B C6B C5B 0.2(4) . . . . ? 
 P1 C1B C6B C5B -178.3(2) . . . . ? 
 C4B C5B C6B C1B 0.6(5) . . . . ? 
 C1B P1 C1C C2C 34.9(2) . . . . ? 
 C1D P1 C1C C2C 154.3(2) . . . . ? 
 C1A P1 C1C C2C -85.5(2) . . . . ? 
 C1B P1 C1C C6C -150.1(2) . . . . ? 
 C1D P1 C1C C6C -30.7(2) . . . . ? 
 C1A P1 C1C C6C 89.5(2) . . . . ? 
 C6C C1C C2C C3C -0.6(4) . . . . ? 
 P1 C1C C2C C3C 174.3(2) . . . . ? 
 C1C C2C C3C C4C 1.9(5) . . . . ? 
 C2C C3C C4C C5C -1.5(5) . . . . ? 
 C3C C4C C5C C6C -0.3(5) . . . . ? 
 C4C C5C C6C C1C 1.6(5) . . . . ? 
 C2C C1C C6C C5C -1.1(4) . . . . ? 
 P1 C1C C6C C5C -176.0(2) . . . . ? 
 C1B P1 C1D C6D -96.1(3) . . . . ? 
 C1A P1 C1D C6D 23.7(3) . . . . ? 
 C1C P1 C1D C6D 143.1(2) . . . . ? 
 C1B P1 C1D C2D 77.8(2) . . . . ? 
 C1A P1 C1D C2D -162.4(2) . . . . ? 
 C1C P1 C1D C2D -42.9(3) . . . . ? 
 C6D C1D C2D C3D -1.2(5) . . . . ? 
 P1 C1D C2D C3D -175.2(3) . . . . ? 
 C1D C2D C3D C4D 0.4(5) . . . . ? 
 C2D C3D C4D C5D 0.9(6) . . . . ? 
 C3D C4D C5D C6D -1.4(7) . . . . ? 
 C2D C1D C6D C5D 0.7(5) . . . . ? 
 P1 C1D C6D C5D 174.7(3) . . . . ? 
 C4D C5D C6D C1D 0.6(6) . . . . ? 
#====END