Supplementary Material (ESI) for Dalton Transactions This journal is (c) The Royal Society of Chemistry 2001 data_global #============================================================================== _journal_coden_Cambridge 186 # 1. SUBMISSION DETAILS _publ_contact_author # Name and address of author for correspondence ; Professor T.S. Andy Hor Department of Chemistry National University of Singapore SINGAPORE 117 543 ; _publ_contact_author_phone '(65) 874 2663' _publ_contact_author_fax '(65) 779 1691' _publ_contact_author_email 'chmandyh@nus.edu.sg' _publ_requested_journal 'JCS Dalton Transactions' _publ_requested_coeditor_name ' ' _publ_contact_letter ; ; #============================================================================== # 2. PROCESSING SUMMARY (IUCr Office Use Only) #============================================================================== # 3. TITLE AND AUTHOR LIST _publ_section_title ; ? ; # The loop structure below should contain the names and addresses of all # authors, in the required order of publication. Repeat as necessary. loop_ _publ_author_name _publ_author_address 'Fong, S.-W' #<--'Last name, first name' ; Department of Chemistry National University of Singapore SINGAPORE 117 543 ; 'Vittal, Jagadese J.' ; Department of Chemistry National University of Singapore SINGAPORE 117 543 ; 'Hor, T.S. Andy. ' ; Department of Chemistry National University of Singapore SINGAPORE 117 543 ; 'Henderson, William' ; Department of Chemistry University of Waikato, Private Bag 3105, Hamilton, New Zealand ; 'Oliver, Allen G.' ; Department of Chemistry University of Auckland, Private Bag 92019, Aukland, New Zealand ; 'Rickard, Clifton E.F.' ; Department of Chemistry University of Auckland, Private Bag 92019, Aukland, New Zealand ; ; ; #============================================================================== data_compound_3a' _database_code_CSD 160081 # data_whaf5 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_sum 'C104 H89 B Cl4 Hg P4 Pt2 S2' _chemical_formula_weight 2270.13 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' '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' 'Cl' 'Cl' 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Pt' 'Pt' -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Hg' 'Hg' -2.3894 9.2266 '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 13.6833(2) _cell_length_b 17.5864(3) _cell_length_c 19.5672(2) _cell_angle_alpha 82.3520(10) _cell_angle_beta 88.93 _cell_angle_gamma 81.5990(10) _cell_volume 4616.69(11) _cell_formula_units_Z 2 _cell_measurement_temperature 200(2) _cell_measurement_reflns_used 8192 _cell_measurement_theta_min 2.04 _cell_measurement_theta_max 25.9 _exptl_crystal_description big blocks, cut _exptl_crystal_colour yellow _exptl_crystal_size_max 0.51 _exptl_crystal_size_mid 0.42 _exptl_crystal_size_min 0.31 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.633 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2228 _exptl_absorpt_coefficient_mu 4.959 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.1865 _exptl_absorpt_correction_T_max 0.3086 _exptl_special_details ; ? ; _diffrn_ambient_temperature 200(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 19743 _diffrn_reflns_av_R_equivalents 0.0000 _diffrn_reflns_av_sigmaI/netI 0.0335 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_theta_min 1.68 _diffrn_reflns_theta_max 27.43 _reflns_number_total 19743 _reflns_number_gt 17283 _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 w=1/[\s^2^(Fo^2^)+(0.0240P)^2^+17.8633P] 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 19743 _refine_ls_number_parameters 1153 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0417 _refine_ls_R_factor_gt 0.0332 _refine_ls_wR_factor_ref 0.0820 _refine_ls_wR_factor_gt 0.0764 _refine_ls_goodness_of_fit_ref 1.085 _refine_ls_restrained_S_all 1.086 _refine_ls_shift/su_max 0.170 _refine_ls_shift/su_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_adp_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Hg Hg 0.865839(15) 0.890577(12) 0.116677(11) 0.03901(6) Uani 1 d . . . Pt1 Pt 0.879431(12) 0.723096(9) 0.189514(8) 0.02195(4) Uani 1 d . . . Pt2 Pt 1.047103(12) 0.816378(9) 0.242644(8) 0.02181(4) Uani 1 d . . . S1 S 0.87592(8) 0.82030(7) 0.26119(6) 0.0277(2) Uani 1 d . . . S2 S 1.00590(8) 0.78968(7) 0.13211(6) 0.0270(2) Uani 1 d . . . P1 P 0.74492(9) 0.68121(7) 0.24323(6) 0.0275(2) Uani 1 d . . . P2 P 0.90770(8) 0.63460(7) 0.11253(6) 0.0239(2) Uani 1 d . . . P3 P 1.05360(9) 0.83380(7) 0.35634(6) 0.0280(2) Uani 1 d D . . P4 P 1.21275(8) 0.80548(7) 0.21614(6) 0.0231(2) Uani 1 d . . . C1 C 0.7419(4) 0.9737(3) 0.0949(3) 0.0381(12) Uani 1 d . . . C2 C 0.6950(4) 0.9850(3) 0.0310(3) 0.0467(13) Uani 1 d . . . H2A H 0.7216 0.9562 -0.0045 0.056 Uiso 1 calc R . . C3 C 0.6089(5) 1.0387(4) 0.0188(3) 0.0525(15) Uani 1 d . . . H3A H 0.5761 1.0454 -0.0244 0.063 Uiso 1 calc R . . C4 C 0.5715(5) 1.0823(4) 0.0702(3) 0.0536(16) Uani 1 d . . . H4A H 0.5139 1.1195 0.0617 0.064 Uiso 1 calc R . . C5 C 0.6178(5) 1.0716(4) 0.1333(3) 0.0503(14) Uani 1 d . . . H5A H 0.5920 1.1015 0.1684 0.060 Uiso 1 calc R . . C6 C 0.7022(4) 1.0174(3) 0.1460(3) 0.0445(13) Uani 1 d . . . H6A H 0.7333 1.0100 0.1899 0.053 Uiso 1 calc R . . C7 C 0.7625(4) 0.5837(3) 0.2902(3) 0.0400(12) Uani 1 d . . . C8 C 0.8584(5) 0.5450(3) 0.3011(3) 0.0453(13) Uani 1 d . . . H8A H 0.9125 0.5684 0.2813 0.054 Uiso 1 calc R . . C9 C 0.8760(7) 0.4724(4) 0.3405(4) 0.067(2) Uani 1 d . . . H9A H 0.9415 0.4464 0.3478 0.080 Uiso 1 calc R . . C10 C 0.7962(9) 0.4384(4) 0.3692(5) 0.088(3) Uani 1 d . . . H10A H 0.8075 0.3889 0.3961 0.106 Uiso 1 calc R . . C11 C 0.7021(8) 0.4758(4) 0.3587(4) 0.085(3) Uani 1 d . . . H11A H 0.6483 0.4512 0.3773 0.102 Uiso 1 calc R . . C12 C 0.6834(5) 0.5495(4) 0.3211(4) 0.0594(18) Uani 1 d . . . H12A H 0.6178 0.5763 0.3164 0.071 Uiso 1 calc R . . C13 C 0.6468(4) 0.6905(3) 0.1787(3) 0.0377(12) Uani 1 d . . . C14 C 0.5852(4) 0.6353(4) 0.1726(4) 0.0556(17) Uani 1 d . . . H14A H 0.5922 0.5880 0.2030 0.067 Uiso 1 calc R . . C15 C 0.5126(5) 0.6506(5) 0.1206(5) 0.074(2) Uani 1 d . . . H15A H 0.4710 0.6128 0.1160 0.089 Uiso 1 calc R . . C16 C 0.5003(5) 0.7185(6) 0.0767(4) 0.072(2) Uani 1 d . . . H16A H 0.4497 0.7283 0.0428 0.087 Uiso 1 calc R . . C17 C 0.5619(4) 0.7724(5) 0.0822(3) 0.0585(18) Uani 1 d . . . H17A H 0.5549 0.8193 0.0513 0.070 Uiso 1 calc R . . C18 C 0.6345(4) 0.7584(4) 0.1329(3) 0.0431(13) Uani 1 d . . . H18A H 0.6766 0.7962 0.1362 0.052 Uiso 1 calc R . . C19 C 0.6887(3) 0.7392(3) 0.3087(2) 0.0284(10) Uani 1 d . . . C20 C 0.6209(4) 0.8062(3) 0.2913(3) 0.0354(11) Uani 1 d . . . H20A H 0.6018 0.8219 0.2446 0.042 Uiso 1 calc R . . C21 C 0.5812(4) 0.8497(3) 0.3416(3) 0.0447(13) Uani 1 d . . . H21A H 0.5354 0.8953 0.3295 0.054 Uiso 1 calc R . . C22 C 0.6086(5) 0.8267(3) 0.4096(3) 0.0463(14) Uani 1 d . . . H22A H 0.5804 0.8561 0.4443 0.056 Uiso 1 calc R . . C23 C 0.6764(4) 0.7612(3) 0.4277(3) 0.0420(13) Uani 1 d . . . H23A H 0.6952 0.7459 0.4746 0.050 Uiso 1 calc R . . C24 C 0.7172(4) 0.7177(3) 0.3772(3) 0.0352(11) Uani 1 d . . . H24A H 0.7647 0.6731 0.3895 0.042 Uiso 1 calc R . . C25 C 0.8234(3) 0.5633(3) 0.1041(2) 0.0290(10) Uani 1 d . . . C26 C 0.8352(4) 0.4937(3) 0.1480(3) 0.0401(12) Uani 1 d . . . H26A H 0.8856 0.4841 0.1821 0.048 Uiso 1 calc R . . C27 C 0.7742(5) 0.4382(3) 0.1427(4) 0.0528(16) Uani 1 d . . . H27A H 0.7827 0.3911 0.1735 0.063 Uiso 1 calc R . . C28 C 0.7017(5) 0.4511(4) 0.0932(4) 0.0545(17) Uani 1 d . . . H28A H 0.6605 0.4128 0.0894 0.065 Uiso 1 calc R . . C29 C 0.6889(4) 0.5198(4) 0.0488(3) 0.0518(16) Uani 1 d . . . H29A H 0.6392 0.5287 0.0143 0.062 Uiso 1 calc R . . C30 C 0.7489(4) 0.5762(3) 0.0548(3) 0.0387(12) Uani 1 d . . . H30A H 0.7387 0.6239 0.0249 0.046 Uiso 1 calc R . . C31 C 0.9144(3) 0.6848(3) 0.0248(2) 0.0279(9) Uani 1 d . . . C32 C 0.9928(4) 0.6697(3) -0.0201(3) 0.0353(11) Uani 1 d . . . H32A H 1.0487 0.6330 -0.0048 0.042 Uiso 1 calc R . . C33 C 0.9901(5) 0.7078(4) -0.0871(3) 0.0482(14) Uani 1 d . . . H33A H 1.0439 0.6969 -0.1174 0.058 Uiso 1 calc R . . C34 C 0.9087(5) 0.7617(3) -0.1101(3) 0.0503(15) Uani 1 d . . . H34A H 0.9062 0.7868 -0.1563 0.060 Uiso 1 calc R . . C35 C 0.8322(5) 0.7785(3) -0.0656(3) 0.0448(13) Uani 1 d . . . H35A H 0.7770 0.8158 -0.0809 0.054 Uiso 1 calc R . . C36 C 0.8353(4) 0.7415(3) 0.0014(3) 0.0357(11) Uani 1 d . . . H36A H 0.7828 0.7547 0.0321 0.043 Uiso 1 calc R . . C37 C 1.0235(3) 0.5696(3) 0.1293(2) 0.0273(9) Uani 1 d . . . C38 C 1.0852(4) 0.5777(3) 0.1830(3) 0.0322(10) Uani 1 d . . . H38A H 1.0676 0.6183 0.2103 0.039 Uiso 1 calc R . . C39 C 1.1724(4) 0.5266(3) 0.1967(3) 0.0399(12) Uani 1 d . . . H39A H 1.2138 0.5321 0.2336 0.048 Uiso 1 calc R . . C40 C 1.1989(4) 0.4678(3) 0.1563(3) 0.0408(12) Uani 1 d . . . H40A H 1.2596 0.4341 0.1647 0.049 Uiso 1 calc R . . C41 C 1.1375(4) 0.4579(3) 0.1042(3) 0.0403(12) Uani 1 d . . . H41A H 1.1549 0.4166 0.0775 0.048 Uiso 1 calc R . . C42 C 1.0500(4) 0.5086(3) 0.0907(3) 0.0379(12) Uani 1 d . . . H42A H 1.0078 0.5016 0.0547 0.045 Uiso 1 calc R . . C43 C 1.1603(5) 0.8607(4) 0.3927(5) 0.026(3) Uani 0.50 d PGD A 1 C44 C 1.1753(5) 0.9377(3) 0.3875(4) 0.037(2) Uani 0.50 d PG A 1 H44A H 1.1271 0.9775 0.3657 0.044 Uiso 0.50 calc PR A 1 C45 C 1.2607(6) 0.9566(3) 0.4142(4) 0.045(3) Uani 0.50 d PG A 1 H45A H 1.2710 1.0092 0.4107 0.054 Uiso 0.50 calc PR A 1 C46 C 1.3312(5) 0.8983(5) 0.4462(5) 0.042(3) Uani 0.50 d PG A 1 H46A H 1.3896 0.9112 0.4645 0.050 Uiso 0.50 calc PR A 1 C47 C 1.3162(5) 0.8213(4) 0.4514(5) 0.043(3) Uani 0.50 d PG A 1 H47A H 1.3644 0.7815 0.4733 0.051 Uiso 0.50 calc PR A 1 C48 C 1.2308(6) 0.8024(3) 0.4247(5) 0.036(3) Uani 0.50 d PG A 1 H48A H 1.2206 0.7498 0.4283 0.043 Uiso 0.50 calc PR A 1 C49 C 1.0221(8) 0.7500(7) 0.4143(3) 0.028(6) Uani 0.50 d PG A 1 C50 C 0.9979(9) 0.6851(8) 0.3887(4) 0.024(3) Uani 0.50 d PG A 1 H50A H 0.9938 0.6847 0.3403 0.029 Uiso 0.50 calc PR A 1 C51 C 0.9797(10) 0.6207(6) 0.4338(7) 0.039(5) Uani 0.50 d PG A 1 H51A H 0.9632 0.5764 0.4163 0.047 Uiso 0.50 calc PR A 1 C52 C 0.9857(9) 0.6212(5) 0.5046(6) 0.048(5) Uani 0.50 d PG A 1 H52A H 0.9733 0.5772 0.5355 0.058 Uiso 0.50 calc PR A 1 C53 C 1.0099(7) 0.6861(5) 0.5302(3) 0.044(3) Uani 0.50 d PG A 1 H53A H 1.0140 0.6865 0.5786 0.053 Uiso 0.50 calc PR A 1 C54 C 1.0281(7) 0.7505(4) 0.4851(4) 0.039(2) Uani 0.50 d PG A 1 H54A H 1.0446 0.7948 0.5026 0.047 Uiso 0.50 calc PR A 1 C55 C 0.9478(5) 0.9148(4) 0.3717(4) 0.029(2) Uani 0.50 d PG A 1 C56 C 0.9418(6) 0.9849(5) 0.3287(4) 0.033(3) Uani 0.50 d PG A 1 H56A H 0.9857 0.9905 0.2908 0.040 Uiso 0.50 calc PR A 1 C57 C 0.8714(7) 1.0469(4) 0.3412(5) 0.047(5) Uani 0.50 d PG A 1 H57A H 0.8672 1.0949 0.3119 0.056 Uiso 0.50 calc PR A 1 C58 C 0.8070(6) 1.0388(4) 0.3967(5) 0.054(3) Uani 0.50 d PG A 1 H58A H 0.7589 1.0811 0.4052 0.065 Uiso 0.50 calc PR A 1 C59 C 0.8131(5) 0.9686(5) 0.4396(4) 0.049(3) Uani 0.50 d PG A 1 H59A H 0.7691 0.9630 0.4775 0.059 Uiso 0.50 calc PR A 1 C60 C 0.8835(5) 0.9066(4) 0.4271(4) 0.041(2) Uani 0.50 d PG A 1 H60A H 0.8877 0.8586 0.4565 0.049 Uiso 0.50 calc PR A 1 C43' C 1.1798(5) 0.8296(5) 0.3999(4) 0.032(3) Uani 0.50 d PGD A 2 C44' C 1.2268(7) 0.8951(5) 0.3895(4) 0.049(3) Uani 0.50 d PG A 2 H44B H 1.1985 0.9395 0.3594 0.058 Uiso 0.50 calc PR A 2 C45' C 1.3153(7) 0.8958(6) 0.4230(5) 0.062(5) Uani 0.50 d PG A 2 H45B H 1.3474 0.9406 0.4159 0.075 Uiso 0.50 calc PR A 2 C46' C 1.3567(6) 0.8309(8) 0.4670(5) 0.076(6) Uani 0.50 d PG A 2 H46B H 1.4172 0.8314 0.4900 0.091 Uiso 0.50 calc PR A 2 C47' C 1.3097(7) 0.7654(6) 0.4775(5) 0.069(4) Uani 0.50 d PG A 2 H47B H 1.3381 0.7211 0.5076 0.082 Uiso 0.50 calc PR A 2 C48' C 1.2213(7) 0.7647(5) 0.4439(5) 0.051(3) Uani 0.50 d PG A 2 H48B H 1.1891 0.7200 0.4511 0.061 Uiso 0.50 calc PR A 2 C49' C 1.0098(8) 0.7542(7) 0.4136(4) 0.034(6) Uani 0.50 d PG A 2 C50' C 1.0283(9) 0.6799(9) 0.3948(5) 0.036(4) Uani 0.50 d PG A 2 H50B H 1.0612 0.6716 0.3527 0.043 Uiso 0.50 calc PR A 2 C51' C 0.9987(11) 0.6179(6) 0.4376(8) 0.047(6) Uani 0.50 d PG A 2 H51B H 1.0114 0.5671 0.4248 0.057 Uiso 0.50 calc PR A 2 C52' C 0.9506(10) 0.6300(5) 0.4993(7) 0.053(5) Uani 0.50 d PG A 2 H52B H 0.9304 0.5876 0.5286 0.063 Uiso 0.50 calc PR A 2 C53' C 0.9321(8) 0.7043(6) 0.5181(4) 0.061(4) Uani 0.50 d PG A 2 H53B H 0.8992 0.7126 0.5602 0.073 Uiso 0.50 calc PR A 2 C54' C 0.9617(8) 0.7664(5) 0.4752(4) 0.047(3) Uani 0.50 d PG A 2 H54B H 0.9491 0.8171 0.4880 0.057 Uiso 0.50 calc PR A 2 C55' C 0.9932(6) 0.9245(4) 0.3795(4) 0.033(2) Uani 0.50 d PG A 2 C56' C 0.9243(7) 0.9698(6) 0.3342(4) 0.035(3) Uani 0.50 d PG A 2 H56B H 0.9143 0.9549 0.2902 0.042 Uiso 0.50 calc PR A 2 C57' C 0.8700(7) 1.0368(5) 0.3533(5) 0.055(6) Uani 0.50 d PG A 2 H57B H 0.8229 1.0677 0.3223 0.066 Uiso 0.50 calc PR A 2 C58' C 0.8845(6) 1.0586(4) 0.4176(5) 0.053(3) Uani 0.50 d PG A 2 H58B H 0.8474 1.1044 0.4307 0.063 Uiso 0.50 calc PR A 2 C59' C 0.9535(6) 1.0133(5) 0.4629(4) 0.056(3) Uani 0.50 d PG . 2 H59B H 0.9634 1.0282 0.5069 0.067 Uiso 0.50 calc PR A 2 C60' C 1.0078(5) 0.9463(4) 0.4439(4) 0.043(3) Uani 0.50 d PG A 2 H60B H 1.0549 0.9154 0.4748 0.051 Uiso 0.50 calc PR A 2 C61 C 1.2887(3) 0.7328(3) 0.2761(2) 0.0285(10) Uani 1 d . . . C62 C 1.2509(4) 0.6647(3) 0.2984(3) 0.0422(13) Uani 1 d . . . H62A H 1.1874 0.6584 0.2832 0.051 Uiso 1 calc R . . C63 C 1.3040(6) 0.6057(3) 0.3426(3) 0.0608(19) Uani 1 d . . . H63A H 1.2782 0.5587 0.3559 0.073 Uiso 1 calc R . . C64 C 1.3953(5) 0.6154(4) 0.3676(3) 0.0545(16) Uani 1 d . . . H64A H 1.4316 0.5752 0.3982 0.065 Uiso 1 calc R . . C65 C 1.4327(4) 0.6831(3) 0.3477(3) 0.0437(13) Uani 1 d . . . H65A H 1.4946 0.6901 0.3652 0.052 Uiso 1 calc R . . C66 C 1.3799(4) 0.7419(3) 0.3018(3) 0.0373(11) Uani 1 d . . . H66A H 1.4066 0.7885 0.2880 0.045 Uiso 1 calc R . . C67 C 1.2693(3) 0.8941(3) 0.2086(2) 0.0279(9) Uani 1 d . . . C68 C 1.2130(4) 0.9631(3) 0.2220(3) 0.0372(11) Uani 1 d . . . H68A H 1.1457 0.9639 0.2352 0.045 Uiso 1 calc R . . C69 C 1.2562(5) 1.0315(3) 0.2160(3) 0.0521(15) Uani 1 d . . . H69A H 1.2183 1.0788 0.2251 0.063 Uiso 1 calc R . . C70 C 1.3547(5) 1.0296(4) 0.1967(3) 0.0564(17) Uani 1 d . . . H70A H 1.3845 1.0754 0.1938 0.068 Uiso 1 calc R . . C71 C 1.4097(5) 0.9616(4) 0.1817(3) 0.0504(15) Uani 1 d . . . H71A H 1.4768 0.9610 0.1683 0.060 Uiso 1 calc R . . C72 C 1.3671(4) 0.8942(3) 0.1861(3) 0.0370(11) Uani 1 d . . . H72A H 1.4043 0.8481 0.1738 0.044 Uiso 1 calc R . . C73 C 1.2394(3) 0.7734(3) 0.1310(2) 0.0267(9) Uani 1 d . . . C74 C 1.2350(4) 0.8286(3) 0.0723(3) 0.0356(11) Uani 1 d . . . H74A H 1.2266 0.8822 0.0770 0.043 Uiso 1 calc R . . C75 C 1.2430(4) 0.8049(3) 0.0067(3) 0.0409(12) Uani 1 d . . . H75A H 1.2428 0.8425 -0.0330 0.049 Uiso 1 calc R . . C76 C 1.2513(4) 0.7273(3) -0.0006(3) 0.0416(13) Uani 1 d . . . H76A H 1.2532 0.7115 -0.0452 0.050 Uiso 1 calc R . . C77 C 1.2569(4) 0.6723(3) 0.0574(3) 0.0422(13) Uani 1 d . . . H77A H 1.2641 0.6187 0.0525 0.051 Uiso 1 calc R . . C78 C 1.2519(4) 0.6953(3) 0.1229(3) 0.0312(10) Uani 1 d . . . H78A H 1.2572 0.6573 0.1625 0.037 Uiso 1 calc R . . B1 B 0.3365(4) 0.2702(3) 0.3199(3) 0.0333(12) Uani 1 d . . . C79 C 0.3739(4) 0.3109(3) 0.2447(3) 0.0340(11) Uani 1 d . . . C80 C 0.3574(4) 0.2793(3) 0.1839(3) 0.0415(12) Uani 1 d . . . H80A H 0.3183 0.2386 0.1865 0.050 Uiso 1 calc R . . C81 C 0.3964(5) 0.3056(4) 0.1204(3) 0.0532(16) Uani 1 d . . . H81A H 0.3848 0.2823 0.0808 0.064 Uiso 1 calc R . . C82 C 0.4520(5) 0.3660(5) 0.1150(3) 0.0598(19) Uani 1 d . . . H82A H 0.4792 0.3840 0.0718 0.072 Uiso 1 calc R . . C83 C 0.4675(4) 0.3999(4) 0.1726(3) 0.0545(16) Uani 1 d . . . H83A H 0.5047 0.4417 0.1691 0.065 Uiso 1 calc R . . C84 C 0.4283(4) 0.3726(3) 0.2366(3) 0.0438(13) Uani 1 d . . . H84A H 0.4393 0.3970 0.2757 0.053 Uiso 1 calc R . . C85 C 0.2201(4) 0.2562(3) 0.3126(3) 0.0386(12) Uani 1 d . . . C86 C 0.1844(5) 0.1866(4) 0.3323(3) 0.0510(15) Uani 1 d . . . H86A H 0.2295 0.1428 0.3511 0.061 Uiso 1 calc R . . C87 C 0.0849(6) 0.1780(5) 0.3256(4) 0.069(2) Uani 1 d . . . H87A H 0.0638 0.1294 0.3407 0.083 Uiso 1 calc R . . C88 C 0.0176(5) 0.2396(6) 0.2974(4) 0.071(2) Uani 1 d . . . H88A H -0.0498 0.2339 0.2928 0.085 Uiso 1 calc R . . C89 C 0.0491(5) 0.3089(5) 0.2760(3) 0.066(2) Uani 1 d . . . H89A H 0.0036 0.3518 0.2560 0.079 Uiso 1 calc R . . C90 C 0.1482(4) 0.3167(4) 0.2836(3) 0.0492(15) Uani 1 d . . . H90A H 0.1682 0.3657 0.2682 0.059 Uiso 1 calc R . . C91 C 0.3487(4) 0.3262(3) 0.3799(3) 0.0380(12) Uani 1 d . . . C92 C 0.4425(5) 0.3270(4) 0.4079(3) 0.0484(14) Uani 1 d . . . H92A H 0.4973 0.2939 0.3927 0.058 Uiso 1 calc R . . C93 C 0.4581(6) 0.3744(4) 0.4572(3) 0.0605(18) Uani 1 d . . . H93A H 0.5228 0.3729 0.4747 0.073 Uiso 1 calc R . . C94 C 0.3810(7) 0.4232(4) 0.4807(3) 0.071(2) Uani 1 d . . . H94A H 0.3919 0.4560 0.5139 0.085 Uiso 1 calc R . . C95 C 0.2884(7) 0.4238(4) 0.4556(3) 0.069(2) Uani 1 d . . . H95A H 0.2342 0.4564 0.4724 0.082 Uiso 1 calc R . . C96 C 0.2722(5) 0.3769(3) 0.4053(3) 0.0535(16) Uani 1 d . . . H96A H 0.2072 0.3797 0.3880 0.064 Uiso 1 calc R . . C97 C 0.4083(4) 0.1873(3) 0.3412(3) 0.0331(11) Uani 1 d . . . C98 C 0.4836(4) 0.1540(3) 0.3009(3) 0.0427(13) Uani 1 d . . . H98A H 0.4935 0.1792 0.2558 0.051 Uiso 1 calc R . . C99 C 0.5449(5) 0.0852(4) 0.3239(3) 0.0537(16) Uani 1 d . . . H99A H 0.5949 0.0647 0.2943 0.064 Uiso 1 calc R . . C100 C 0.5342(5) 0.0471(3) 0.3882(3) 0.0466(14) Uani 1 d . . . H10B H 0.5775 0.0012 0.4043 0.056 Uiso 1 calc R . . C101 C 0.4583(5) 0.0768(3) 0.4298(3) 0.0476(14) Uani 1 d . . . H10C H 0.4478 0.0499 0.4741 0.057 Uiso 1 calc R . . C102 C 0.3985(5) 0.1451(3) 0.4069(3) 0.0421(13) Uani 1 d . . . H10D H 0.3482 0.1648 0.4367 0.051 Uiso 1 calc R . . Cl1 Cl 0.07724(16) 0.02473(13) 0.06782(12) 0.0854(6) Uani 1 d . . . Cl2 Cl -0.0690(2) 0.09841(17) 0.15551(13) 0.1030(8) Uani 1 d . . . C110 C -0.0324(5) 0.0878(4) 0.0709(4) 0.0665(19) Uani 1 d . . . H11B H -0.0850 0.0679 0.0473 0.080 Uiso 1 calc R . . H11C H -0.0239 0.1391 0.0458 0.080 Uiso 1 calc R . . Cl3 Cl 0.7271(2) 0.23157(14) 0.21089(14) 0.1033(8) Uani 1 d . . . Cl4 Cl 0.7252(2) 0.24795(16) 0.35670(17) 0.1088(9) Uani 1 d . . . C111 C 0.6723(7) 0.2813(6) 0.2811(5) 0.104(4) Uani 1 d . . . H11D H 0.6772 0.3373 0.2704 0.125 Uiso 1 calc R . . H11E H 0.6013 0.2759 0.2843 0.125 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 Hg 0.03468(11) 0.03742(11) 0.04367(12) -0.00265(8) -0.00535(8) -0.00285(8) Pt1 0.01835(8) 0.02516(8) 0.02363(8) -0.00914(6) 0.00130(6) -0.00218(6) Pt2 0.02062(8) 0.02425(8) 0.02218(8) -0.00813(6) 0.00216(6) -0.00425(6) S1 0.0234(5) 0.0322(6) 0.0312(6) -0.0160(5) 0.0046(4) -0.0059(4) S2 0.0225(5) 0.0364(6) 0.0243(5) -0.0108(5) 0.0016(4) -0.0063(4) P1 0.0238(6) 0.0293(6) 0.0318(6) -0.0116(5) 0.0055(5) -0.0053(5) P2 0.0210(5) 0.0280(6) 0.0243(6) -0.0102(4) -0.0004(4) -0.0022(4) P3 0.0333(6) 0.0300(6) 0.0234(6) -0.0107(5) 0.0041(5) -0.0071(5) P4 0.0215(5) 0.0259(5) 0.0226(5) -0.0062(4) 0.0005(4) -0.0036(4) C1 0.034(3) 0.035(3) 0.044(3) 0.002(2) -0.003(2) -0.006(2) C2 0.048(3) 0.043(3) 0.047(3) -0.001(3) -0.002(3) -0.003(3) C3 0.049(4) 0.062(4) 0.043(3) 0.005(3) -0.008(3) -0.008(3) C4 0.046(3) 0.052(4) 0.055(4) 0.009(3) 0.007(3) 0.003(3) C5 0.045(3) 0.056(4) 0.047(3) -0.004(3) 0.010(3) -0.004(3) C6 0.042(3) 0.051(3) 0.041(3) -0.006(3) 0.002(2) -0.008(3) C7 0.054(3) 0.030(3) 0.040(3) -0.015(2) 0.020(2) -0.013(2) C8 0.061(4) 0.032(3) 0.042(3) -0.008(2) 0.009(3) -0.001(3) C9 0.106(6) 0.034(3) 0.055(4) 0.000(3) -0.001(4) 0.005(4) C10 0.151(9) 0.033(4) 0.076(6) 0.003(4) 0.021(6) -0.009(5) C11 0.132(8) 0.046(4) 0.085(6) -0.015(4) 0.052(6) -0.043(5) C12 0.069(4) 0.043(3) 0.073(5) -0.020(3) 0.034(4) -0.024(3) C13 0.021(2) 0.054(3) 0.044(3) -0.025(3) 0.007(2) -0.007(2) C14 0.030(3) 0.068(4) 0.078(5) -0.042(4) 0.006(3) -0.009(3) C15 0.028(3) 0.098(6) 0.110(7) -0.066(5) -0.012(4) -0.006(3) C16 0.030(3) 0.123(7) 0.070(5) -0.057(5) -0.008(3) 0.008(4) C17 0.027(3) 0.099(5) 0.048(4) -0.025(4) -0.002(3) 0.009(3) C18 0.028(3) 0.067(4) 0.036(3) -0.015(3) -0.001(2) -0.006(2) C19 0.022(2) 0.032(2) 0.034(2) -0.0130(19) 0.0059(18) -0.0059(18) C20 0.036(3) 0.037(3) 0.033(3) -0.011(2) -0.004(2) 0.000(2) C21 0.044(3) 0.043(3) 0.045(3) -0.019(2) -0.005(3) 0.013(2) C22 0.058(4) 0.045(3) 0.036(3) -0.017(2) 0.004(3) 0.003(3) C23 0.055(3) 0.042(3) 0.028(3) -0.007(2) 0.002(2) -0.002(3) C24 0.037(3) 0.033(3) 0.035(3) -0.006(2) 0.002(2) -0.002(2) C25 0.025(2) 0.033(2) 0.033(2) -0.018(2) 0.0021(19) -0.0037(18) C26 0.045(3) 0.034(3) 0.045(3) -0.015(2) 0.003(2) -0.011(2) C27 0.058(4) 0.037(3) 0.069(4) -0.015(3) 0.016(3) -0.019(3) C28 0.044(3) 0.053(4) 0.080(5) -0.040(3) 0.022(3) -0.024(3) C29 0.030(3) 0.071(4) 0.064(4) -0.035(3) -0.001(3) -0.016(3) C30 0.028(3) 0.051(3) 0.041(3) -0.018(2) 0.001(2) -0.008(2) C31 0.030(2) 0.028(2) 0.029(2) -0.0086(18) -0.0035(18) -0.0074(18) C32 0.033(3) 0.040(3) 0.035(3) -0.010(2) 0.005(2) -0.007(2) C33 0.061(4) 0.052(3) 0.033(3) -0.010(3) 0.014(3) -0.010(3) C34 0.074(4) 0.042(3) 0.036(3) -0.002(2) 0.003(3) -0.014(3) C35 0.053(3) 0.041(3) 0.039(3) -0.004(2) -0.008(3) -0.002(3) C36 0.037(3) 0.040(3) 0.031(3) -0.007(2) 0.000(2) -0.004(2) C37 0.027(2) 0.029(2) 0.026(2) -0.0060(18) 0.0013(18) -0.0029(18) C38 0.033(3) 0.029(2) 0.036(3) -0.008(2) -0.003(2) -0.005(2) C39 0.040(3) 0.029(2) 0.051(3) -0.006(2) -0.015(2) -0.002(2) C40 0.032(3) 0.032(3) 0.054(3) 0.002(2) -0.001(2) 0.002(2) C41 0.038(3) 0.039(3) 0.043(3) -0.014(2) 0.006(2) 0.008(2) C42 0.044(3) 0.040(3) 0.029(3) -0.014(2) 0.000(2) 0.004(2) C43 0.030(6) 0.031(7) 0.020(5) -0.013(5) 0.003(4) -0.002(5) C44 0.045(6) 0.037(6) 0.031(5) -0.007(4) -0.004(5) -0.011(5) C45 0.039(6) 0.039(6) 0.063(8) -0.015(5) -0.009(5) -0.015(5) C46 0.030(6) 0.060(8) 0.042(8) -0.022(6) -0.016(6) -0.016(6) C47 0.027(6) 0.053(7) 0.050(8) -0.022(6) -0.007(5) 0.001(5) C48 0.033(6) 0.035(7) 0.041(7) -0.015(6) -0.003(5) 0.000(5) C49 0.024(7) 0.051(13) 0.008(8) -0.004(7) 0.006(5) 0.000(6) C50 0.012(7) 0.029(6) 0.031(6) 0.001(4) -0.007(4) -0.005(5) C51 0.039(7) 0.039(10) 0.038(10) 0.001(7) -0.015(7) -0.009(6) C52 0.055(11) 0.048(8) 0.039(8) 0.006(6) -0.008(7) -0.011(6) C53 0.056(7) 0.055(7) 0.021(5) -0.001(5) 0.003(5) -0.008(6) C54 0.051(7) 0.043(6) 0.025(5) -0.008(4) -0.004(5) -0.007(5) C55 0.021(5) 0.032(5) 0.036(6) -0.015(4) 0.000(5) 0.000(4) C56 0.029(6) 0.034(7) 0.038(7) -0.005(5) 0.003(5) -0.009(6) C57 0.047(12) 0.029(7) 0.061(9) -0.010(7) 0.016(8) 0.009(7) C58 0.043(7) 0.053(7) 0.065(8) -0.031(6) 0.002(6) 0.012(6) C59 0.037(6) 0.059(8) 0.053(7) -0.025(6) 0.015(5) 0.004(5) C60 0.041(6) 0.038(6) 0.042(6) -0.004(5) 0.004(5) -0.005(5) C43' 0.037(7) 0.044(9) 0.021(6) -0.021(6) 0.010(5) -0.012(7) C44' 0.046(7) 0.064(8) 0.041(6) -0.020(6) 0.005(5) -0.014(6) C45' 0.035(8) 0.104(13) 0.064(11) -0.050(10) -0.002(7) -0.030(8) C46' 0.038(9) 0.138(18) 0.061(10) -0.049(11) -0.001(7) -0.016(10) C47' 0.034(7) 0.120(14) 0.047(8) -0.004(8) -0.010(6) 0.000(8) C48' 0.035(6) 0.071(10) 0.048(8) -0.014(7) -0.003(6) -0.009(7) C49' 0.039(9) 0.022(9) 0.042(14) -0.001(8) -0.012(8) -0.009(6) C50' 0.026(10) 0.043(7) 0.038(7) -0.010(6) 0.000(5) 0.005(7) C51' 0.054(10) 0.035(10) 0.054(13) -0.002(9) -0.001(8) -0.012(7) C52' 0.058(12) 0.060(10) 0.037(8) 0.018(7) 0.000(7) -0.023(8) C53' 0.084(11) 0.069(9) 0.031(6) 0.001(6) 0.013(7) -0.019(8) C54' 0.055(8) 0.056(7) 0.036(6) -0.012(5) 0.012(6) -0.018(6) C55' 0.024(6) 0.048(6) 0.027(5) -0.008(4) 0.006(4) -0.006(5) C56' 0.037(7) 0.027(6) 0.048(8) -0.021(6) 0.006(6) -0.013(6) C57' 0.050(13) 0.042(9) 0.073(12) 0.001(9) -0.016(10) -0.004(8) C58' 0.053(7) 0.040(6) 0.067(8) -0.028(6) 0.004(6) 0.004(5) C59' 0.065(8) 0.055(7) 0.056(8) -0.037(6) 0.015(6) -0.013(6) C60' 0.044(6) 0.049(6) 0.040(6) -0.024(5) 0.009(5) -0.007(5) C61 0.030(2) 0.032(2) 0.023(2) -0.0086(18) 0.0009(18) 0.0014(19) C62 0.050(3) 0.038(3) 0.041(3) -0.003(2) -0.019(3) -0.014(2) C63 0.094(5) 0.031(3) 0.058(4) 0.004(3) -0.030(4) -0.017(3) C64 0.063(4) 0.048(3) 0.047(3) -0.003(3) -0.020(3) 0.010(3) C65 0.031(3) 0.055(3) 0.040(3) -0.002(3) -0.007(2) 0.005(2) C66 0.027(2) 0.048(3) 0.037(3) -0.005(2) 0.000(2) -0.004(2) C67 0.032(2) 0.031(2) 0.024(2) -0.0050(18) -0.0018(18) -0.0124(19) C68 0.046(3) 0.034(3) 0.035(3) -0.012(2) 0.003(2) -0.009(2) C69 0.076(5) 0.033(3) 0.051(4) -0.011(3) 0.001(3) -0.016(3) C70 0.070(4) 0.047(4) 0.060(4) -0.006(3) -0.003(3) -0.037(3) C71 0.045(3) 0.056(4) 0.053(4) 0.002(3) -0.002(3) -0.026(3) C72 0.032(3) 0.040(3) 0.041(3) -0.003(2) 0.001(2) -0.011(2) C73 0.020(2) 0.037(2) 0.024(2) -0.0102(18) -0.0010(17) -0.0025(18) C74 0.037(3) 0.038(3) 0.032(3) -0.008(2) 0.001(2) -0.001(2) C75 0.038(3) 0.059(3) 0.025(2) -0.006(2) -0.001(2) -0.003(3) C76 0.036(3) 0.060(4) 0.031(3) -0.019(2) 0.003(2) -0.006(3) C77 0.037(3) 0.051(3) 0.045(3) -0.026(3) 0.007(2) -0.010(2) C78 0.032(3) 0.032(2) 0.032(2) -0.009(2) 0.003(2) -0.007(2) B1 0.037(3) 0.031(3) 0.029(3) -0.004(2) 0.001(2) 0.002(2) C79 0.034(3) 0.033(3) 0.031(2) 0.000(2) -0.004(2) 0.006(2) C80 0.046(3) 0.042(3) 0.032(3) -0.001(2) 0.001(2) 0.007(2) C81 0.049(4) 0.073(4) 0.031(3) -0.005(3) -0.004(3) 0.011(3) C82 0.041(3) 0.098(5) 0.033(3) 0.009(3) 0.006(3) -0.001(3) C83 0.039(3) 0.073(4) 0.048(4) 0.010(3) -0.003(3) -0.014(3) C84 0.037(3) 0.053(3) 0.038(3) 0.003(2) -0.006(2) -0.004(2) C85 0.043(3) 0.045(3) 0.027(2) -0.012(2) 0.001(2) 0.001(2) C86 0.043(3) 0.052(4) 0.060(4) -0.019(3) 0.000(3) -0.004(3) C87 0.058(4) 0.077(5) 0.082(5) -0.031(4) 0.013(4) -0.024(4) C88 0.037(4) 0.115(7) 0.066(5) -0.042(5) 0.002(3) -0.001(4) C89 0.042(4) 0.105(6) 0.042(4) -0.013(4) 0.001(3) 0.019(4) C90 0.045(3) 0.062(4) 0.034(3) -0.003(3) 0.001(2) 0.009(3) C91 0.058(3) 0.029(2) 0.024(2) 0.0019(19) 0.001(2) -0.003(2) C92 0.065(4) 0.048(3) 0.034(3) -0.005(2) 0.001(3) -0.014(3) C93 0.095(6) 0.054(4) 0.039(3) -0.007(3) -0.005(3) -0.030(4) C94 0.140(8) 0.038(3) 0.037(3) -0.008(3) -0.005(4) -0.018(4) C95 0.117(7) 0.037(3) 0.047(4) -0.016(3) 0.003(4) 0.015(4) C96 0.077(5) 0.036(3) 0.042(3) -0.007(2) -0.005(3) 0.014(3) C97 0.041(3) 0.030(2) 0.029(2) -0.0066(19) -0.005(2) -0.004(2) C98 0.050(3) 0.039(3) 0.033(3) -0.001(2) 0.003(2) 0.006(2) C99 0.061(4) 0.050(3) 0.043(3) -0.005(3) 0.005(3) 0.014(3) C100 0.058(4) 0.032(3) 0.045(3) -0.004(2) -0.015(3) 0.008(3) C101 0.072(4) 0.035(3) 0.032(3) 0.000(2) -0.008(3) 0.001(3) C102 0.057(4) 0.034(3) 0.032(3) -0.001(2) 0.002(2) -0.001(2) Cl1 0.0743(13) 0.0895(14) 0.0885(15) -0.0268(12) -0.0180(11) 0.0175(11) Cl2 0.1067(18) 0.130(2) 0.0902(16) -0.0458(15) 0.0400(14) -0.0539(16) C110 0.062(4) 0.065(4) 0.072(5) -0.019(4) -0.007(4) 0.002(4) Cl3 0.142(2) 0.0772(14) 0.0949(17) -0.0183(13) 0.0307(16) -0.0257(15) Cl4 0.0976(18) 0.0968(18) 0.133(2) -0.0387(16) -0.0210(16) 0.0068(14) C111 0.088(6) 0.096(7) 0.104(7) 0.028(6) 0.050(6) 0.025(5) _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 Hg C1 2.081(5) . ? Hg S2 2.4079(12) . ? Hg S1 2.9286(12) . ? Hg Pt1 3.0779(3) . ? Pt1 P1 2.2701(12) . ? Pt1 P2 2.2951(11) . ? Pt1 S1 2.3460(11) . ? Pt1 S2 2.4077(11) . ? Pt2 P3 2.2909(12) . ? Pt2 P4 2.3020(11) . ? Pt2 S1 2.3560(11) . ? Pt2 S2 2.3684(11) . ? P1 C7 1.819(5) . ? P1 C19 1.831(5) . ? P1 C13 1.835(5) . ? P2 C37 1.820(5) . ? P2 C31 1.830(5) . ? P2 C25 1.848(5) . ? P3 C43 1.787(5) . ? P3 C55' 1.796(6) . ? P3 C49 1.835(9) . ? P3 C49' 1.837(9) . ? P3 C55 1.925(5) . ? P3 C43' 1.927(6) . ? P4 C67 1.826(5) . ? P4 C61 1.829(5) . ? P4 C73 1.841(4) . ? C1 C2 1.393(8) . ? C1 C6 1.396(8) . ? C2 C3 1.402(8) . ? C3 C4 1.389(9) . ? C4 C5 1.377(9) . ? C5 C6 1.390(8) . ? C7 C8 1.393(8) . ? C7 C12 1.403(8) . ? C8 C9 1.392(8) . ? C9 C10 1.393(12) . ? C10 C11 1.364(13) . ? C11 C12 1.394(10) . ? C13 C18 1.385(8) . ? C13 C14 1.393(8) . ? C14 C15 1.407(10) . ? C15 C16 1.365(12) . ? C16 C17 1.373(11) . ? C17 C18 1.390(8) . ? C19 C24 1.391(7) . ? C19 C20 1.396(7) . ? C20 C21 1.381(7) . ? C21 C22 1.380(8) . ? C22 C23 1.380(8) . ? C23 C24 1.389(7) . ? C25 C26 1.389(7) . ? C25 C30 1.390(7) . ? C26 C27 1.389(8) . ? C27 C28 1.374(10) . ? C28 C29 1.382(10) . ? C29 C30 1.393(8) . ? C31 C32 1.392(7) . ? C31 C36 1.399(7) . ? C32 C33 1.390(8) . ? C33 C34 1.392(9) . ? C34 C35 1.373(9) . ? C35 C36 1.383(7) . ? C37 C38 1.394(6) . ? C37 C42 1.395(6) . ? C38 C39 1.392(7) . ? C39 C40 1.386(8) . ? C40 C41 1.379(8) . ? C41 C42 1.390(7) . ? C43 C44 1.3900 . ? C43 C48 1.3900 . ? C44 C45 1.3900 . ? C45 C46 1.3900 . ? C46 C47 1.3900 . ? C47 C48 1.3900 . ? C49 C50 1.3900 . ? C49 C54 1.3900 . ? C50 C51 1.3900 . ? C51 C52 1.3900 . ? C52 C53 1.3900 . ? C53 C54 1.3900 . ? C55 C56 1.3900 . ? C55 C60 1.3900 . ? C56 C57 1.3900 . ? C57 C58 1.3900 . ? C58 C59 1.3900 . ? C59 C60 1.3900 . ? C43' C44' 1.3900 . ? C43' C48' 1.3900 . ? C44' C45' 1.3900 . ? C45' C46' 1.3900 . ? C46' C47' 1.3900 . ? C47' C48' 1.3900 . ? C49' C50' 1.3900 . ? C49' C54' 1.3900 . ? C50' C51' 1.3900 . ? C51' C52' 1.3900 . ? C52' C53' 1.3900 . ? C53' C54' 1.3900 . ? C55' C56' 1.3900 . ? C55' C60' 1.3900 . ? C56' C57' 1.3900 . ? C57' C58' 1.3900 . ? C58' C59' 1.3900 . ? C59' C60' 1.3900 . ? C59' C59' 1.913(16) 2_776 ? C61 C62 1.388(7) . ? C61 C66 1.394(7) . ? C62 C63 1.384(8) . ? C63 C64 1.391(9) . ? C64 C65 1.369(9) . ? C65 C66 1.398(7) . ? C67 C68 1.392(7) . ? C67 C72 1.401(7) . ? C68 C69 1.407(7) . ? C69 C70 1.390(9) . ? C70 C71 1.379(9) . ? C71 C72 1.387(7) . ? C73 C78 1.388(7) . ? C73 C74 1.398(7) . ? C74 C75 1.399(7) . ? C75 C76 1.380(8) . ? C76 C77 1.385(8) . ? C77 C78 1.392(7) . ? B1 C97 1.643(7) . ? B1 C79 1.654(7) . ? B1 C91 1.656(8) . ? B1 C85 1.658(8) . ? C79 C84 1.394(8) . ? C79 C80 1.414(7) . ? C80 C81 1.392(8) . ? C81 C82 1.386(10) . ? C82 C83 1.376(10) . ? C83 C84 1.405(8) . ? C85 C86 1.389(8) . ? C85 C90 1.406(8) . ? C86 C87 1.402(9) . ? C87 C88 1.376(11) . ? C88 C89 1.362(11) . ? C89 C90 1.395(9) . ? C91 C96 1.401(8) . ? C91 C92 1.407(8) . ? C92 C93 1.394(8) . ? C93 C94 1.373(11) . ? C94 C95 1.366(11) . ? C95 C96 1.405(9) . ? C97 C98 1.395(7) . ? C97 C102 1.409(7) . ? C98 C99 1.394(8) . ? C99 C100 1.361(8) . ? C100 C101 1.392(9) . ? C101 C102 1.378(7) . ? Cl1 C110 1.736(7) . ? Cl2 C110 1.747(8) . ? Cl3 C111 1.818(10) . ? Cl4 C111 1.656(10) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C1 Hg S2 174.59(16) . . ? C1 Hg S1 113.00(15) . . ? S2 Hg S1 70.85(3) . . ? C1 Hg Pt1 129.34(14) . . ? S2 Hg Pt1 50.27(3) . . ? S1 Hg Pt1 45.90(2) . . ? P1 Pt1 P2 98.64(4) . . ? P1 Pt1 S1 91.06(4) . . ? P2 Pt1 S1 170.23(4) . . ? P1 Pt1 S2 170.03(4) . . ? P2 Pt1 S2 88.41(4) . . ? S1 Pt1 S2 82.10(4) . . ? P1 Pt1 Hg 120.06(3) . . ? P2 Pt1 Hg 111.60(3) . . ? S1 Pt1 Hg 63.69(3) . . ? S2 Pt1 Hg 50.27(3) . . ? P3 Pt2 P4 99.79(4) . . ? P3 Pt2 S1 85.16(4) . . ? P4 Pt2 S1 174.48(4) . . ? P3 Pt2 S2 167.22(4) . . ? P4 Pt2 S2 92.14(4) . . ? S1 Pt2 S2 82.73(4) . . ? Pt1 S1 Pt2 88.05(4) . . ? Pt1 S1 Hg 70.41(3) . . ? Pt2 S1 Hg 82.62(3) . . ? Pt2 S2 Pt1 86.34(4) . . ? Pt2 S2 Hg 94.77(4) . . ? Pt1 S2 Hg 79.46(3) . . ? C7 P1 C19 102.2(2) . . ? C7 P1 C13 110.0(3) . . ? C19 P1 C13 103.7(2) . . ? C7 P1 Pt1 116.83(19) . . ? C19 P1 Pt1 115.32(15) . . ? C13 P1 Pt1 108.01(17) . . ? C37 P2 C31 107.3(2) . . ? C37 P2 C25 100.1(2) . . ? C31 P2 C25 103.5(2) . . ? C37 P2 Pt1 112.37(15) . . ? C31 P2 Pt1 110.04(15) . . ? C25 P2 Pt1 122.24(15) . . ? C43 P3 C55' 84.0(3) . . ? C43 P3 C49 106.0(4) . . ? C55' P3 C49 112.7(4) . . ? C43 P3 C49' 109.9(5) . . ? C55' P3 C49' 108.9(5) . . ? C49 P3 C49' 5.4(6) . . ? C43 P3 C55 104.8(3) . . ? C55' P3 C55 21.1(3) . . ? C49 P3 C55 102.9(4) . . ? C49' P3 C55 98.1(4) . . ? C43 P3 C43' 17.2(3) . . ? C55' P3 C43' 99.5(4) . . ? C49 P3 C43' 93.0(4) . . ? C49' P3 C43' 97.6(5) . . ? C55 P3 C43' 119.5(4) . . ? C43 P3 Pt2 121.9(3) . . ? C55' P3 Pt2 117.0(3) . . ? C49 P3 Pt2 112.2(3) . . ? C49' P3 Pt2 111.9(4) . . ? C55 P3 Pt2 107.2(2) . . ? C43' P3 Pt2 119.7(3) . . ? C67 P4 C61 107.2(2) . . ? C67 P4 C73 101.9(2) . . ? C61 P4 C73 104.4(2) . . ? C67 P4 Pt2 117.00(16) . . ? C61 P4 Pt2 112.86(16) . . ? C73 P4 Pt2 112.29(14) . . ? C2 C1 C6 118.8(5) . . ? C2 C1 Hg 121.5(4) . . ? C6 C1 Hg 119.6(4) . . ? C1 C2 C3 120.3(6) . . ? C4 C3 C2 119.8(6) . . ? C5 C4 C3 120.1(6) . . ? C4 C5 C6 120.2(6) . . ? C5 C6 C1 120.7(6) . . ? C8 C7 C12 119.1(6) . . ? C8 C7 P1 118.7(4) . . ? C12 C7 P1 121.9(5) . . ? C9 C8 C7 120.8(6) . . ? C8 C9 C10 119.2(8) . . ? C11 C10 C9 120.3(7) . . ? C10 C11 C12 121.2(7) . . ? C11 C12 C7 119.2(7) . . ? C18 C13 C14 118.5(6) . . ? C18 C13 P1 116.1(4) . . ? C14 C13 P1 125.3(5) . . ? C13 C14 C15 119.0(7) . . ? C16 C15 C14 121.7(7) . . ? C15 C16 C17 119.3(7) . . ? C16 C17 C18 120.1(7) . . ? C13 C18 C17 121.4(6) . . ? C24 C19 C20 119.1(4) . . ? C24 C19 P1 119.1(4) . . ? C20 C19 P1 121.8(4) . . ? C21 C20 C19 120.5(5) . . ? C22 C21 C20 119.8(5) . . ? C23 C22 C21 120.6(5) . . ? C22 C23 C24 119.8(5) . . ? C23 C24 C19 120.2(5) . . ? C26 C25 C30 118.4(5) . . ? C26 C25 P2 119.1(4) . . ? C30 C25 P2 122.5(4) . . ? C25 C26 C27 120.9(6) . . ? C28 C27 C26 120.2(6) . . ? C27 C28 C29 119.8(5) . . ? C28 C29 C30 120.1(6) . . ? C25 C30 C29 120.6(6) . . ? C32 C31 C36 118.2(5) . . ? C32 C31 P2 124.1(4) . . ? C36 C31 P2 117.7(4) . . ? C33 C32 C31 120.5(5) . . ? C32 C33 C34 120.2(5) . . ? C35 C34 C33 119.6(5) . . ? C34 C35 C36 120.3(6) . . ? C35 C36 C31 121.0(5) . . ? C38 C37 C42 118.6(4) . . ? C38 C37 P2 120.7(4) . . ? C42 C37 P2 120.6(4) . . ? C39 C38 C37 120.5(5) . . ? C40 C39 C38 119.9(5) . . ? C41 C40 C39 120.3(5) . . ? C40 C41 C42 119.8(5) . . ? C41 C42 C37 120.8(5) . . ? C44 C43 C48 120.0 . . ? C44 C43 P3 121.3(4) . . ? C48 C43 P3 118.6(4) . . ? C45 C44 C43 120.0 . . ? C44 C45 C46 120.0 . . ? C47 C46 C45 120.0 . . ? C48 C47 C46 120.0 . . ? C47 C48 C43 120.0 . . ? C50 C49 C54 120.0 . . ? C50 C49 P3 121.2(6) . . ? C54 C49 P3 118.7(6) . . ? C49 C50 C51 120.0 . . ? C52 C51 C50 120.0 . . ? C53 C52 C51 120.0 . . ? C52 C53 C54 120.0 . . ? C53 C54 C49 120.0 . . ? C56 C55 C60 120.0 . . ? C56 C55 P3 118.1(4) . . ? C60 C55 P3 121.7(4) . . ? C57 C56 C55 120.0 . . ? C56 C57 C58 120.0 . . ? C59 C58 C57 120.0 . . ? C58 C59 C60 120.0 . . ? C59 C60 C55 120.0 . . ? C44' C43' C48' 120.0 . . ? C44' C43' P3 118.3(5) . . ? C48' C43' P3 121.6(5) . . ? C43' C44' C45' 120.0 . . ? C46' C45' C44' 120.0 . . ? C47' C46' C45' 120.0 . . ? C48' C47' C46' 120.0 . . ? C47' C48' C43' 120.0 . . ? C50' C49' C54' 120.0 . . ? C50' C49' P3 118.3(7) . . ? C54' C49' P3 121.7(7) . . ? C51' C50' C49' 120.0 . . ? C50' C51' C52' 120.0 . . ? C53' C52' C51' 120.0 . . ? C52' C53' C54' 120.0 . . ? C53' C54' C49' 120.0 . . ? C56' C55' C60' 120.0 . . ? C56' C55' P3 118.6(5) . . ? C60' C55' P3 121.1(5) . . ? C55' C56' C57' 120.0 . . ? C56' C57' C58' 120.0 . . ? C57' C58' C59' 120.0 . . ? C58' C59' C60' 120.0 . . ? C58' C59' C59' 159.1(8) . 2_776 ? C60' C59' C59' 79.3(7) . 2_776 ? C59' C60' C55' 120.0 . . ? C62 C61 C66 118.2(5) . . ? C62 C61 P4 117.1(4) . . ? C66 C61 P4 124.7(4) . . ? C63 C62 C61 121.2(5) . . ? C62 C63 C64 120.0(6) . . ? C65 C64 C63 119.8(5) . . ? C64 C65 C66 120.2(5) . . ? C61 C66 C65 120.7(5) . . ? C68 C67 C72 119.6(4) . . ? C68 C67 P4 119.6(4) . . ? C72 C67 P4 120.7(4) . . ? C67 C68 C69 119.7(5) . . ? C70 C69 C68 119.6(6) . . ? C71 C70 C69 120.6(5) . . ? C70 C71 C72 120.2(6) . . ? C71 C72 C67 120.2(5) . . ? C78 C73 C74 118.9(4) . . ? C78 C73 P4 121.2(4) . . ? C74 C73 P4 119.5(4) . . ? C73 C74 C75 120.1(5) . . ? C76 C75 C74 120.2(5) . . ? C75 C76 C77 119.9(5) . . ? C76 C77 C78 120.1(5) . . ? C73 C78 C77 120.7(5) . . ? C97 B1 C79 108.4(4) . . ? C97 B1 C91 107.7(4) . . ? C79 B1 C91 109.6(4) . . ? C97 B1 C85 110.7(4) . . ? C79 B1 C85 109.0(4) . . ? C91 B1 C85 111.4(4) . . ? C84 C79 C80 115.7(5) . . ? C84 C79 B1 124.4(5) . . ? C80 C79 B1 119.8(5) . . ? C81 C80 C79 122.4(6) . . ? C82 C81 C80 119.9(6) . . ? C83 C82 C81 119.5(6) . . ? C82 C83 C84 120.2(6) . . ? C79 C84 C83 122.2(6) . . ? C86 C85 C90 114.1(6) . . ? C86 C85 B1 125.2(5) . . ? C90 C85 B1 120.7(5) . . ? C85 C86 C87 122.9(6) . . ? C88 C87 C86 120.4(7) . . ? C89 C88 C87 119.1(7) . . ? C88 C89 C90 119.9(7) . . ? C89 C90 C85 123.6(7) . . ? C96 C91 C92 114.7(5) . . ? C96 C91 B1 125.4(5) . . ? C92 C91 B1 119.9(5) . . ? C93 C92 C91 122.7(6) . . ? C94 C93 C92 120.7(7) . . ? C95 C94 C93 118.7(6) . . ? C94 C95 C96 120.9(7) . . ? C91 C96 C95 122.2(7) . . ? C98 C97 C102 114.5(5) . . ? C98 C97 B1 126.0(5) . . ? C102 C97 B1 119.5(5) . . ? C99 C98 C97 122.8(5) . . ? C100 C99 C98 120.9(6) . . ? C99 C100 C101 118.6(5) . . ? C102 C101 C100 120.1(5) . . ? C101 C102 C97 123.1(5) . . ? Cl1 C110 Cl2 112.0(4) . . ? Cl4 C111 Cl3 113.4(5) . . ? _diffrn_measured_fraction_theta_max 0.937 _diffrn_reflns_theta_full 27.43 _diffrn_measured_fraction_theta_full 0.937 _refine_diff_density_max 1.648 _refine_diff_density_min -2.316 _refine_diff_density_rms 0.119 #============================================================================== data_compound 4a _database_code_CSD 162463 _journal_coden_Cambridge 186 loop_ _publ_author_name _publ_author_address 'Fong, S.-W' ; Department of Chemistry National University of Singapore SINGAPORE 117 543 ; 'Vittal, Jagadese J.' ; Department of Chemistry National University of Singapore SINGAPORE 117 543 ; 'Hor, T.S. Andy. ' ; Department of Chemistry National University of Singapore SINGAPORE 117 543 ; 'Henderson, William' ; Department of Chemistry University of Waikato, Private Bag 3105, Hamilton, New Zealand ; 'Oliver, Allen G.' ; Department of Chemistry University of Auckland, Private Bag 92019, Aukland, New Zealand ; 'Rickard, Clifton E.F.' ; Department of Chemistry University of Auckland, Private Bag 92019, Aukland, New Zealand ; _publ_contact_author ; Professor T.S. Andy Hor Department of Chemistry National University of Singapore SINGAPORE 117 543 ; _publ_contact_author_email 'chmandyh@nus.edu.sg' _publ_requested_journal 'JCS Dalton Transactions' #data_audi2 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C87.50 H79 Au B2 Cl9 F8 N2 P4 Pt2 S2' _chemical_formula_weight 2426.34 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' 'N' 'N' 0.0061 0.0033 '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' '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' 'Cl' 'Cl' 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Pt' 'Pt' -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Au' 'Au' -2.0133 8.8022 '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)/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 26.6932(4) _cell_length_b 15.0637(2) _cell_length_c 26.8548(4) _cell_angle_alpha 90.00 _cell_angle_beta 109.519(1) _cell_angle_gamma 90.00 _cell_volume 10177.7(3) _cell_formula_units_Z 4 _cell_measurement_temperature 223(2) _cell_measurement_reflns_used 8192 _cell_measurement_theta_min 2.06 _cell_measurement_theta_max 25.0 _exptl_crystal_description 'rectangular shape, cut' _exptl_crystal_colour yellow _exptl_crystal_size_max 0.8 _exptl_crystal_size_mid 0.6 _exptl_crystal_size_min 0.4 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.583 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 4720 _exptl_absorpt_coefficient_mu 4.576 _exptl_absorpt_correction_type 'sadabs (Sheldrick, 1996)' _exptl_absorpt_correction_T_min 0.4249 _exptl_absorpt_correction_T_max 0.8622 _exptl_absorpt_process_details empirical _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(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 '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 50483 _diffrn_reflns_av_R_equivalents 0.0882 _diffrn_reflns_av_sigmaI/netI 0.0935 _diffrn_reflns_limit_h_min -33 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_limit_l_max 33 _diffrn_reflns_theta_min 2.03 _diffrn_reflns_theta_max 26.37 _reflns_number_total 19912 _reflns_number_gt 13149 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker AXS, SMART' _computing_cell_refinement 'Bruker AXS, SAINT' _computing_data_reduction 'Bruker AXS, SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker AXS, SHELXTL' _computing_publication_material 'Bruker AXS, SHELXTL' _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^)+(0.0814P)^2^+372.6180P] 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 19912 _refine_ls_number_parameters 939 _refine_ls_number_restraints 175 _refine_ls_R_factor_all 0.1576 _refine_ls_R_factor_gt 0.1061 _refine_ls_wR_factor_ref 0.2668 _refine_ls_wR_factor_gt 0.2350 _refine_ls_goodness_of_fit_ref 1.140 _refine_ls_restrained_S_all 1.136 _refine_ls_shift/su_max 0.008 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Au1 Au 0.21069(3) 0.38694(5) 0.33036(3) 0.03438(19) Uani 1 1 d . . . Pt1 Pt 0.27804(2) 0.29189(4) 0.26708(3) 0.02975(17) Uani 1 1 d . . . Pt2 Pt 0.21549(3) 0.18136(5) 0.33308(3) 0.03024(18) Uani 1 1 d . . . S1 S 0.28454(16) 0.2876(3) 0.35719(17) 0.0323(9) Uani 1 1 d . . . S2 S 0.18866(16) 0.2815(3) 0.26109(16) 0.0316(9) Uani 1 1 d . . . P1 P 0.36902(18) 0.2985(3) 0.29187(19) 0.0370(11) Uani 1 1 d . . . P2 P 0.25710(19) 0.3000(3) 0.17746(19) 0.0374(11) Uani 1 1 d . . . P3 P 0.2484(2) 0.1051(4) 0.4109(2) 0.0405(12) Uani 1 1 d . . . P4 P 0.13788(18) 0.1038(3) 0.29621(18) 0.0338(11) Uani 1 1 d . . . C1 C 0.1428(6) 0.4630(11) 0.2984(7) 0.032(4) Uani 1 1 d . . . C2 C 0.1162(8) 0.4618(15) 0.2459(9) 0.055(6) Uani 1 1 d . . . H2 H 0.1309 0.4309 0.2241 0.066 Uiso 1 1 calc R . . C3 C 0.0678(8) 0.5045(15) 0.2229(9) 0.055(6) Uani 1 1 d . . . H3 H 0.0505 0.5018 0.1866 0.066 Uiso 1 1 calc R . . C4 C 0.0465(10) 0.5500(17) 0.2542(9) 0.069(7) Uani 1 1 d . . . H4 H 0.0145 0.5800 0.2393 0.083 Uiso 1 1 calc R . . C5 C 0.0716(10) 0.5520(17) 0.3074(10) 0.070(7) Uani 1 1 d . . . H5 H 0.0562 0.5817 0.3290 0.084 Uiso 1 1 calc R . . C6 C 0.1220(8) 0.5080(15) 0.3301(8) 0.048(5) Uani 1 1 d . . . C7 C 0.1994(8) 0.5203(13) 0.4101(8) 0.046(5) Uani 1 1 d . . . C8 C 0.2181(10) 0.5742(15) 0.4558(9) 0.066(7) Uani 1 1 d . . . H8 H 0.1945 0.6061 0.4676 0.079 Uiso 1 1 calc R . . C9 C 0.2725(11) 0.5787(16) 0.4825(9) 0.066(7) Uani 1 1 d . . . H9 H 0.2848 0.6140 0.5126 0.079 Uiso 1 1 calc R . . C10 C 0.3091(11) 0.5322(16) 0.4659(10) 0.064(6) Uani 1 1 d . . . H10 H 0.3455 0.5380 0.4832 0.077 Uiso 1 1 calc R . . C11 C 0.2891(8) 0.4766(14) 0.4223(9) 0.052(6) Uani 1 1 d . . . H11 H 0.3127 0.4415 0.4121 0.063 Uiso 1 1 calc R . . N1 N 0.2350(8) 0.4719(12) 0.3933(7) 0.057(5) Uani 1 1 d . . . N2 N 0.1458(6) 0.5171(14) 0.3849(5) 0.064(7) Uani 1 1 d . . . H2NA H 0.1255 0.5209 0.4038 0.077 Uiso 1 1 calc R . . C1A C 0.3929(7) 0.3810(14) 0.3449(7) 0.043(5) Uani 1 1 d . . . C2A C 0.4239(8) 0.3586(16) 0.3932(8) 0.056(6) Uani 1 1 d . . . H2A H 0.4337 0.2996 0.4010 0.067 Uiso 1 1 calc R . . C3A C 0.4426(11) 0.426(2) 0.4338(12) 0.096(11) Uani 1 1 d . . . H3A H 0.4667 0.4131 0.4670 0.116 Uiso 1 1 calc R . . C4A C 0.4231(14) 0.511(2) 0.4210(13) 0.088(9) Uani 1 1 d . . . H4A H 0.4318 0.5541 0.4474 0.105 Uiso 1 1 calc R . . C5A C 0.3923(12) 0.5348(17) 0.3724(13) 0.079(8) Uani 1 1 d . . . H5A H 0.3834 0.5940 0.3641 0.095 Uiso 1 1 calc R . . C6A C 0.3741(8) 0.4690(15) 0.3349(10) 0.064(7) Uani 1 1 d . . . H6A H 0.3490 0.4830 0.3024 0.077 Uiso 1 1 calc R . . C1B C 0.4033(7) 0.3244(13) 0.2445(8) 0.039(4) Uani 1 1 d . . . C2B C 0.4122(8) 0.2587(16) 0.2136(9) 0.056(6) Uani 1 1 d . . . H2B H 0.4022 0.2013 0.2189 0.067 Uiso 1 1 calc R . . C3B C 0.4347(11) 0.2708(15) 0.1753(11) 0.068(7) Uani 1 1 d . . . H3B H 0.4397 0.2240 0.1549 0.082 Uiso 1 1 calc R . . C4B C 0.4489(13) 0.353(2) 0.1690(11) 0.089(9) Uani 1 1 d . . . H4B H 0.4621 0.3634 0.1415 0.106 Uiso 1 1 calc R . . C5B C 0.4455(11) 0.4222(19) 0.2001(12) 0.084(9) Uani 1 1 d . . . H5B H 0.4593 0.4774 0.1962 0.100 Uiso 1 1 calc R . . C6B C 0.4212(10) 0.4092(18) 0.2378(8) 0.066(7) Uani 1 1 d . . . H6B H 0.4169 0.4564 0.2583 0.080 Uiso 1 1 calc R . . C1C C 0.4015(7) 0.1955(12) 0.3193(8) 0.040(4) Uani 1 1 d . . . C2C C 0.3719(9) 0.1218(13) 0.3259(8) 0.049(5) Uani 1 1 d . . . H2C H 0.3351 0.1256 0.3166 0.059 Uiso 1 1 calc R . . C3C C 0.3979(11) 0.0431(15) 0.3465(10) 0.062(6) Uani 1 1 d . . . H3C H 0.3789 -0.0068 0.3499 0.074 Uiso 1 1 calc R . . C4C C 0.4522(11) 0.0407(19) 0.3614(10) 0.074(8) Uani 1 1 d . . . H4C H 0.4696 -0.0118 0.3755 0.089 Uiso 1 1 calc R . . C5C C 0.4817(9) 0.1109(16) 0.3568(10) 0.062(6) Uani 1 1 d . . . H5C H 0.5186 0.1073 0.3675 0.074 Uiso 1 1 calc R . . C6C C 0.4561(9) 0.1858(16) 0.3363(9) 0.059(6) Uani 1 1 d . . . H6C H 0.4764 0.2344 0.3333 0.070 Uiso 1 1 calc R . . C1D C 0.2874(9) 0.3925(13) 0.1544(8) 0.048(5) Uani 1 1 d . . . C2D C 0.3099(9) 0.3887(16) 0.1144(8) 0.060(7) Uani 1 1 d . . . H2D H 0.3130 0.3346 0.0990 0.072 Uiso 1 1 calc R . . C3D C 0.3276(12) 0.467(2) 0.0976(13) 0.088(9) Uani 1 1 d . . . H3D H 0.3381 0.4662 0.0679 0.106 Uiso 1 1 calc R . . C4D C 0.3294(14) 0.542(2) 0.1243(14) 0.101(12) Uani 1 1 d . . . H4D H 0.3448 0.5913 0.1148 0.121 Uiso 1 1 calc R . . C5D C 0.3103(13) 0.549(2) 0.1643(14) 0.095(10) Uani 1 1 d . . . H5D H 0.3112 0.6034 0.1807 0.114 Uiso 1 1 calc R . . C6D C 0.2885(9) 0.4732(16) 0.1821(9) 0.063(7) Uani 1 1 d . . . H6D H 0.2757 0.4767 0.2103 0.076 Uiso 1 1 calc R . . C1E C 0.2677(8) 0.1987(11) 0.1463(7) 0.041(5) Uani 1 1 d . . . C2E C 0.2970(8) 0.1287(14) 0.1785(8) 0.045(5) Uani 1 1 d . . . H2E H 0.3087 0.1355 0.2151 0.054 Uiso 1 1 calc R . . C3E C 0.3087(10) 0.0509(17) 0.1575(11) 0.068(7) Uani 1 1 d . . . H3E H 0.3278 0.0058 0.1793 0.081 Uiso 1 1 calc R . . C4E C 0.2908(12) 0.0420(19) 0.1024(12) 0.083(8) Uani 1 1 d . . . H4E H 0.2975 -0.0106 0.0876 0.100 Uiso 1 1 calc R . . C5E C 0.2633(11) 0.1103(19) 0.0691(9) 0.075(8) Uani 1 1 d . . . H5E H 0.2522 0.1050 0.0325 0.090 Uiso 1 1 calc R . . C6E C 0.2532(8) 0.1866(14) 0.0934(8) 0.047(5) Uani 1 1 d . . . H6E H 0.2351 0.2326 0.0717 0.057 Uiso 1 1 calc R . . C1F C 0.1856(8) 0.3182(16) 0.1446(7) 0.045(5) Uani 1 1 d . . . C2F C 0.1511(9) 0.2464(17) 0.1333(8) 0.054(6) Uani 1 1 d . . . H2F H 0.1641 0.1887 0.1389 0.065 Uiso 1 1 calc R . . C3F C 0.0967(9) 0.2627(19) 0.1134(8) 0.059(6) Uani 1 1 d . . . H3F H 0.0736 0.2144 0.1058 0.071 Uiso 1 1 calc R . . C4F C 0.0758(9) 0.344(3) 0.1046(9) 0.081(10) Uani 1 1 d . . . H4F H 0.0392 0.3519 0.0916 0.097 Uiso 1 1 calc R . . C5F C 0.1100(11) 0.419(2) 0.1153(9) 0.070(8) Uani 1 1 d . . . H5F H 0.0963 0.4764 0.1089 0.085 Uiso 1 1 calc R . . C6F C 0.1645(9) 0.4046(16) 0.1355(8) 0.054(6) Uani 1 1 d . . . H6F H 0.1874 0.4530 0.1432 0.065 Uiso 1 1 calc R . . C1G C 0.3105(7) 0.1504(13) 0.4553(7) 0.043(5) Uani 1 1 d . . . C2G C 0.3588(9) 0.1163(15) 0.4569(10) 0.058(6) Uani 1 1 d . . . H2G H 0.3599 0.0667 0.4367 0.070 Uiso 1 1 calc R . . C3G C 0.4060(9) 0.1549(18) 0.4884(11) 0.072(7) Uani 1 1 d . . . H3G H 0.4383 0.1332 0.4876 0.086 Uiso 1 1 calc R . . C4G C 0.4050(10) 0.2241(19) 0.5201(10) 0.074(8) Uani 1 1 d . . . H4G H 0.4369 0.2491 0.5412 0.088 Uiso 1 1 calc R . . C5G C 0.3586(13) 0.258(2) 0.5219(11) 0.090(9) Uani 1 1 d . . . H5G H 0.3586 0.3027 0.5457 0.108 Uiso 1 1 calc R . . C6G C 0.3102(9) 0.2234(17) 0.4870(9) 0.060(6) Uani 1 1 d . . . H6G H 0.2781 0.2496 0.4853 0.072 Uiso 1 1 calc R . . C1H C 0.2652(8) -0.0111(14) 0.4053(8) 0.049(5) Uani 1 1 d . . . C2H C 0.2822(11) -0.0682(18) 0.4479(11) 0.080(9) Uani 1 1 d . . . H2H H 0.2866 -0.0474 0.4817 0.096 Uiso 1 1 calc R . . C3H C 0.2931(11) -0.1588(18) 0.4402(15) 0.092(11) Uani 1 1 d . . . H3H H 0.3025 -0.1982 0.4685 0.111 Uiso 1 1 calc R . . C4H C 0.2898(11) -0.186(2) 0.3926(17) 0.104(13) Uani 1 1 d . . . H4H H 0.2974 -0.2452 0.3878 0.125 Uiso 1 1 calc R . . C5H C 0.2749(12) -0.129(2) 0.3489(13) 0.088(9) Uani 1 1 d . . . H5H H 0.2729 -0.1499 0.3158 0.106 Uiso 1 1 calc R . . C6H C 0.2629(8) -0.0388(15) 0.3546(10) 0.064(7) Uani 1 1 d . . . H6H H 0.2539 0.0002 0.3261 0.077 Uiso 1 1 calc R . . C1I C 0.2010(9) 0.118(2) 0.4468(8) 0.062(7) Uani 1 1 d . . . C2I C 0.1872(9) 0.049(2) 0.4752(8) 0.070(8) Uani 1 1 d . . . H2I H 0.2024 -0.0068 0.4775 0.084 Uiso 1 1 calc R . . C3I C 0.1493(18) 0.068(3) 0.5005(11) 0.131(19) Uani 1 1 d . . . H3I H 0.1385 0.0243 0.5190 0.157 Uiso 1 1 calc R . . C4I C 0.1289(13) 0.153(4) 0.4972(15) 0.15(2) Uani 1 1 d . . . H4I H 0.1052 0.1673 0.5147 0.175 Uiso 1 1 calc R . . C5I C 0.1426(10) 0.213(3) 0.4699(11) 0.099(12) Uani 1 1 d . . . H5I H 0.1284 0.2692 0.4691 0.119 Uiso 1 1 calc R . . C6I C 0.1768(9) 0.199(2) 0.4415(10) 0.083(9) Uani 1 1 d . . . H6I H 0.1831 0.2435 0.4201 0.099 Uiso 1 1 calc R . . C1J C 0.1374(8) 0.0397(12) 0.2389(7) 0.037(4) Uani 1 1 d . . . C2J C 0.1779(9) 0.0414(15) 0.2177(9) 0.056(6) Uani 1 1 d . . . H2J H 0.2088 0.0734 0.2342 0.067 Uiso 1 1 calc R . . C3J C 0.1723(14) -0.0039(19) 0.1727(12) 0.091(10) Uani 1 1 d . . . H3J H 0.1992 0.0003 0.1580 0.109 Uiso 1 1 calc R . . C4J C 0.1292(12) -0.0554(17) 0.1478(11) 0.079(8) Uani 1 1 d . . . H4J H 0.1263 -0.0854 0.1167 0.094 Uiso 1 1 calc R . . C5J C 0.0898(12) -0.0614(17) 0.1709(11) 0.083(9) Uani 1 1 d . . . H5J H 0.0603 -0.0970 0.1552 0.099 Uiso 1 1 calc R . . C6J C 0.0935(9) -0.0174(15) 0.2146(8) 0.055(6) Uani 1 1 d . . . H6J H 0.0670 -0.0239 0.2297 0.066 Uiso 1 1 calc R . . C1K C 0.1140(7) 0.0249(14) 0.3357(8) 0.043(5) Uani 1 1 d . . . C2K C 0.1355(8) -0.0608(13) 0.3417(9) 0.053(6) Uani 1 1 d . . . H2K H 0.1601 -0.0768 0.3257 0.063 Uiso 1 1 calc R . . C3K C 0.1189(10) -0.1220(18) 0.3726(10) 0.073(8) Uani 1 1 d . . . H3K H 0.1315 -0.1801 0.3761 0.088 Uiso 1 1 calc R . . C4K C 0.0829(12) -0.095(2) 0.3985(10) 0.085(10) Uani 1 1 d . . . H4K H 0.0726 -0.1346 0.4199 0.102 Uiso 1 1 calc R . . C5K C 0.0642(11) -0.013(2) 0.3920(10) 0.076(8) Uani 1 1 d . . . H5K H 0.0413 0.0051 0.4096 0.091 Uiso 1 1 calc R . . C6K C 0.0780(9) 0.0486(17) 0.3590(7) 0.055(6) Uani 1 1 d . . . H6K H 0.0626 0.1047 0.3532 0.065 Uiso 1 1 calc R . . C1L C 0.0838(7) 0.1852(12) 0.2726(7) 0.036(4) Uani 1 1 d . . . H1L H 0.1111 0.1436 0.2834 0.043 Uiso 1 1 calc R . . C2L C 0.0502(7) 0.1876(14) 0.2209(8) 0.045(5) Uani 1 1 d . . . H2L H 0.0537 0.1455 0.1969 0.054 Uiso 1 1 calc R . . C3L C 0.0115(8) 0.2522(17) 0.2045(10) 0.059(6) Uani 1 1 d . . . H3L H -0.0088 0.2565 0.1689 0.070 Uiso 1 1 calc R . . C4L C 0.0027(8) 0.3096(13) 0.2399(10) 0.056(6) Uani 1 1 d . . . H4L H -0.0249 0.3506 0.2296 0.068 Uiso 1 1 calc R . . C5L C 0.0355(10) 0.3048(15) 0.2903(11) 0.066(7) Uani 1 1 d . . . H5L H 0.0300 0.3444 0.3145 0.080 Uiso 1 1 calc R . . C6L C 0.0762(9) 0.2457(15) 0.3081(10) 0.058(6) Uani 1 1 d . . . H6L H 0.0983 0.2461 0.3432 0.069 Uiso 1 1 calc R . . B1 B 0.6168(9) 1.2884(15) 0.4140(9) 0.210(7) Uiso 1 1 d D . . F1 F 0.6462(11) 1.3395(18) 0.3954(11) 0.210(7) Uiso 1 1 d D . . F2 F 0.6443(11) 1.2188(16) 0.4370(11) 0.210(7) Uiso 1 1 d D . . F3 F 0.5750(10) 1.2626(19) 0.3750(10) 0.210(7) Uiso 1 1 d D . . F4 F 0.6019(11) 1.3324(18) 0.4487(10) 0.210(7) Uiso 1 1 d D . . B2 B 0.0604(9) 0.8439(15) -0.0511(9) 0.217(7) Uiso 1 1 d D . . F5 F 0.0800(11) 0.8649(19) -0.0011(9) 0.217(7) Uiso 1 1 d D . . F6 F 0.0270(11) 0.9052(17) -0.0770(11) 0.217(7) Uiso 1 1 d D . . F7 F 0.0354(11) 0.7676(16) -0.0560(11) 0.217(7) Uiso 1 1 d D . . F8 F 0.0988(10) 0.837(2) -0.0709(11) 0.217(7) Uiso 1 1 d D . . C1S C 0.4634(17) 1.509(2) 0.6383(8) 0.148(3) Uiso 1 1 d D . . H1S1 H 0.4468 1.5667 0.6281 0.177 Uiso 1 1 calc R . . H1S2 H 0.5014 1.5175 0.6470 0.177 Uiso 1 1 calc R . . Cl1A Cl 0.4518(5) 1.4759(8) 0.6937(4) 0.148(3) Uiso 1 1 d D . . Cl1B Cl 0.4420(5) 1.4409(8) 0.5852(4) 0.148(3) Uiso 1 1 d D . . C2S C 0.441(2) 1.8073(14) 0.4859(12) 0.156(3) Uiso 1 1 d D . . H2S1 H 0.4709 1.7814 0.5137 0.188 Uiso 1 1 calc R . . H2S2 H 0.4088 1.7874 0.4911 0.188 Uiso 1 1 calc R . . Cl2A Cl 0.4421(6) 1.7697(8) 0.4266(5) 0.156(3) Uiso 1 1 d D . . Cl2B Cl 0.4450(5) 1.9200(8) 0.4917(5) 0.156(3) Uiso 1 1 d D . . C3S C 0.1869(19) 0.663(4) 0.2390(16) 0.128(5) Uiso 0.50 1 d PD . . H3S1 H 0.1627 0.6138 0.2266 0.154 Uiso 0.50 1 calc PR . . H3S2 H 0.1935 0.6887 0.2086 0.154 Uiso 0.50 1 calc PR . . Cl3A Cl 0.1567(8) 0.7406(14) 0.2646(9) 0.128(5) Uiso 0.50 1 d PD . . Cl3B Cl 0.2447(8) 0.6241(14) 0.2807(9) 0.128(5) Uiso 0.50 1 d PD . . C4S C -0.0639(10) 0.932(4) -0.0045(14) 0.098(3) Uiso 0.50 1 d PD . . H4S1 H -0.0507 0.8983 -0.0283 0.118 Uiso 0.50 1 calc PR . . H4S2 H -0.0513 0.9923 -0.0038 0.118 Uiso 0.50 1 calc PR . . Cl4A Cl -0.0379(6) 0.8882(11) 0.0568(6) 0.098(3) Uiso 0.50 1 d PD . . Cl4B Cl -0.1315(6) 0.9323(12) -0.0292(6) 0.098(3) Uiso 0.50 1 d PD . . C5S C 0.037(2) 1.6938(17) 0.0556(9) 0.151(3) Uiso 1 1 d D . . H5S1 H 0.0072 1.7312 0.0366 0.182 Uiso 1 1 calc R . . H5S2 H 0.0691 1.7213 0.0532 0.182 Uiso 1 1 calc R . . Cl5A Cl 0.0414(5) 1.6892(8) 0.1204(5) 0.151(3) Uiso 1 1 d D . . Cl5B Cl 0.0293(5) 1.5930(8) 0.0254(5) 0.151(3) Uiso 1 1 d D . . C6S C 0.412(3) 0.781(3) 0.240(3) 0.171(7) Uiso 0.50 1 d PD . . H6S1 H 0.4456 0.8128 0.2480 0.205 Uiso 0.50 1 calc PR . . H6S2 H 0.3969 0.7763 0.2019 0.205 Uiso 0.50 1 calc PR . . Cl6A Cl 0.3708(11) 0.8407(16) 0.2627(12) 0.171(7) Uiso 0.50 1 d PD . . Cl6B Cl 0.4256(11) 0.6769(17) 0.2653(12) 0.171(7) Uiso 0.50 1 d PD . . 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 Au1 0.0255(4) 0.0390(4) 0.0315(4) -0.0062(3) 0.0001(3) 0.0022(3) Pt1 0.0213(3) 0.0324(3) 0.0302(3) -0.0011(3) 0.0015(3) -0.0011(3) Pt2 0.0200(3) 0.0373(4) 0.0283(4) -0.0038(3) 0.0014(3) -0.0028(3) S1 0.023(2) 0.036(2) 0.032(2) -0.0021(19) 0.0013(17) -0.0026(18) S2 0.023(2) 0.039(2) 0.027(2) -0.0031(18) 0.0012(16) 0.0009(18) P1 0.025(2) 0.040(3) 0.040(3) 0.002(2) 0.004(2) -0.003(2) P2 0.027(2) 0.043(3) 0.038(3) 0.006(2) 0.005(2) 0.001(2) P3 0.030(3) 0.051(3) 0.035(3) -0.003(2) 0.004(2) -0.008(2) P4 0.023(2) 0.043(3) 0.031(2) -0.003(2) 0.0029(19) -0.0067(19) C1 0.016(8) 0.039(9) 0.034(10) -0.008(8) -0.001(7) 0.015(7) C2 0.044(12) 0.060(14) 0.060(14) 0.006(11) 0.016(11) 0.030(11) C3 0.035(11) 0.079(16) 0.046(12) -0.005(11) 0.005(10) 0.032(11) C4 0.049(14) 0.082(18) 0.059(15) -0.017(13) -0.005(12) 0.017(13) C5 0.058(16) 0.077(17) 0.065(16) -0.003(13) 0.008(13) 0.028(13) C6 0.030(10) 0.063(13) 0.045(12) -0.003(10) 0.003(9) 0.019(10) C7 0.048(12) 0.049(12) 0.035(11) 0.005(9) 0.006(9) 0.014(10) C8 0.058(15) 0.064(15) 0.060(14) -0.035(12) -0.001(12) 0.024(12) C9 0.10(2) 0.060(14) 0.038(12) -0.002(11) 0.022(13) 0.003(14) C10 0.067(16) 0.058(14) 0.065(16) -0.012(12) 0.020(13) -0.006(12) C11 0.035(11) 0.056(13) 0.060(14) -0.024(11) 0.008(10) -0.002(10) N1 0.058(12) 0.059(11) 0.043(10) -0.012(9) 0.004(9) 0.006(9) N2 0.033(9) 0.133(17) 0.014(7) -0.024(9) -0.010(6) 0.065(10) C1A 0.034(10) 0.056(12) 0.037(11) -0.022(9) 0.008(9) -0.031(9) C2A 0.034(11) 0.060(14) 0.056(13) -0.003(11) -0.007(10) -0.010(10) C3A 0.054(17) 0.12(3) 0.09(2) -0.05(2) -0.010(15) -0.042(17) C4A 0.11(3) 0.068(19) 0.09(2) -0.030(17) 0.04(2) -0.021(18) C5A 0.08(2) 0.045(14) 0.11(2) -0.008(15) 0.024(18) -0.028(13) C6A 0.026(11) 0.053(13) 0.093(18) -0.025(13) -0.006(11) -0.003(10) C1B 0.017(8) 0.053(11) 0.053(12) 0.007(9) 0.017(8) 0.011(8) C2B 0.031(11) 0.068(15) 0.069(15) -0.018(12) 0.017(11) -0.017(10) C3B 0.09(2) 0.041(14) 0.077(18) 0.001(12) 0.031(16) 0.005(12) C4B 0.09(2) 0.12(3) 0.059(17) 0.012(18) 0.036(17) 0.01(2) C5B 0.071(19) 0.075(18) 0.11(2) -0.001(17) 0.031(17) -0.045(15) C6B 0.065(16) 0.092(18) 0.035(12) 0.013(12) 0.007(11) -0.034(14) C1C 0.029(9) 0.043(11) 0.044(11) 0.008(8) 0.008(8) 0.003(8) C2C 0.056(13) 0.048(12) 0.041(11) 0.021(9) 0.014(10) 0.010(10) C3C 0.075(18) 0.043(12) 0.080(17) 0.003(12) 0.042(15) 0.012(12) C4C 0.079(19) 0.081(19) 0.070(17) 0.026(14) 0.034(15) 0.048(16) C5C 0.043(13) 0.058(14) 0.084(18) -0.008(13) 0.019(13) 0.001(11) C6C 0.037(12) 0.072(16) 0.058(14) 0.009(11) 0.003(10) 0.019(11) C1D 0.067(15) 0.042(11) 0.028(10) 0.011(8) 0.006(10) -0.008(10) C2D 0.065(15) 0.064(14) 0.032(11) 0.025(10) -0.010(10) -0.011(12) C3D 0.08(2) 0.11(3) 0.09(2) 0.03(2) 0.048(18) -0.023(18) C4D 0.11(3) 0.08(2) 0.10(3) 0.031(19) 0.02(2) -0.03(2) C5D 0.08(2) 0.09(2) 0.10(3) 0.009(19) 0.02(2) -0.014(18) C6D 0.049(14) 0.071(16) 0.058(14) 0.036(12) 0.003(11) 0.004(12) C1E 0.060(13) 0.028(9) 0.029(9) -0.006(7) 0.006(9) 0.001(8) C2E 0.049(12) 0.053(12) 0.035(11) -0.015(9) 0.016(9) -0.011(10) C3E 0.067(17) 0.061(15) 0.084(19) -0.019(13) 0.035(15) -0.002(13) C4E 0.09(2) 0.066(17) 0.08(2) -0.001(15) 0.008(17) 0.003(16) C5E 0.09(2) 0.09(2) 0.035(13) -0.017(13) 0.017(13) -0.025(17) C6E 0.042(12) 0.057(13) 0.043(12) -0.006(9) 0.013(9) -0.018(10) C1F 0.035(10) 0.084(16) 0.014(8) -0.009(9) 0.005(8) -0.012(10) C2F 0.049(13) 0.073(15) 0.033(11) -0.004(10) 0.004(10) 0.002(11) C3F 0.033(12) 0.10(2) 0.045(13) 0.001(12) 0.012(10) -0.007(12) C4F 0.020(11) 0.18(3) 0.045(14) 0.019(17) 0.008(10) 0.026(16) C5F 0.064(17) 0.11(2) 0.039(13) 0.010(13) 0.013(12) 0.034(16) C6F 0.056(14) 0.067(15) 0.037(11) 0.000(10) 0.013(10) 0.022(12) C1G 0.030(10) 0.047(11) 0.036(10) -0.002(9) -0.010(8) 0.007(8) C2G 0.041(12) 0.050(13) 0.083(17) 0.005(12) 0.021(12) -0.004(10) C3G 0.037(13) 0.088(19) 0.089(19) -0.024(16) 0.019(13) -0.003(12) C4G 0.050(15) 0.11(2) 0.057(15) -0.042(15) 0.010(12) -0.024(15) C5G 0.09(2) 0.11(2) 0.073(19) -0.038(17) 0.022(17) -0.017(19) C6G 0.036(12) 0.092(19) 0.055(13) -0.004(13) 0.019(10) -0.010(12) C1H 0.031(10) 0.047(12) 0.050(13) 0.011(10) -0.012(9) -0.005(9) C2H 0.072(18) 0.073(18) 0.075(18) 0.027(14) -0.003(14) -0.028(14) C3H 0.062(18) 0.047(16) 0.13(3) 0.022(17) -0.014(19) -0.007(13) C4H 0.049(17) 0.08(2) 0.15(3) -0.03(2) -0.01(2) -0.011(15) C5H 0.08(2) 0.071(19) 0.10(2) 0.011(17) 0.012(18) 0.004(16) C6H 0.024(10) 0.059(14) 0.080(17) 0.002(12) -0.020(10) 0.018(10) C1I 0.045(13) 0.11(2) 0.020(10) -0.001(11) -0.001(9) -0.028(14) C2I 0.052(14) 0.11(2) 0.028(11) 0.004(12) -0.010(10) -0.050(14) C3I 0.16(4) 0.21(5) 0.031(15) -0.03(2) 0.04(2) -0.09(4) C4I 0.06(2) 0.31(7) 0.09(3) -0.12(4) 0.06(2) -0.09(3) C5I 0.043(14) 0.20(4) 0.064(17) -0.04(2) 0.034(14) -0.02(2) C6I 0.035(13) 0.13(3) 0.061(16) 0.029(17) -0.011(11) 0.001(15) C1J 0.039(11) 0.041(10) 0.022(9) -0.004(7) -0.003(8) -0.009(8) C2J 0.039(12) 0.054(13) 0.074(16) -0.008(12) 0.018(11) -0.009(10) C3J 0.12(3) 0.074(19) 0.09(2) -0.033(17) 0.05(2) -0.020(18) C4J 0.10(2) 0.063(16) 0.063(17) -0.032(13) 0.009(16) -0.008(15) C5J 0.09(2) 0.068(17) 0.08(2) -0.041(15) 0.013(17) -0.038(15) C6J 0.047(13) 0.062(14) 0.050(13) -0.011(11) 0.006(10) -0.012(11) C1K 0.027(10) 0.056(12) 0.040(11) 0.011(9) 0.004(8) -0.011(9) C2K 0.037(11) 0.038(11) 0.069(15) 0.003(10) -0.002(10) 0.000(9) C3K 0.066(17) 0.069(16) 0.080(18) 0.022(14) 0.018(15) -0.035(14) C4K 0.075(19) 0.12(3) 0.058(16) 0.003(16) 0.019(14) -0.068(19) C5K 0.075(19) 0.09(2) 0.063(16) 0.016(15) 0.021(14) -0.030(16) C6K 0.048(13) 0.078(16) 0.028(10) 0.007(10) 0.001(9) 0.007(11) C1L 0.020(8) 0.043(10) 0.044(11) 0.003(8) 0.011(8) 0.009(7) C2L 0.021(9) 0.062(13) 0.049(12) 0.004(10) 0.006(8) -0.004(8) C3L 0.029(11) 0.073(15) 0.069(15) 0.011(13) 0.010(11) -0.003(11) C4L 0.026(10) 0.040(12) 0.097(19) 0.009(11) 0.013(12) 0.006(8) C5L 0.058(15) 0.049(14) 0.082(18) -0.005(12) 0.010(14) 0.013(11) C6L 0.041(12) 0.060(14) 0.074(16) -0.010(12) 0.024(12) -0.008(11) _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 Au1 N1 2.046(17) . ? Au1 C1 2.072(15) . ? Au1 S2 2.366(4) . ? Au1 S1 2.386(4) . ? Au1 Pt2 3.0993(10) . ? Au1 Pt1 3.1956(10) . ? Pt1 P2 2.285(5) . ? Pt1 P1 2.296(5) . ? Pt1 S2 2.342(4) . ? Pt1 S1 2.369(4) . ? Pt2 P3 2.287(5) . ? Pt2 P4 2.295(4) . ? Pt2 S1 2.363(4) . ? Pt2 S2 2.367(4) . ? P1 C1C 1.810(18) . ? P1 C1A 1.836(18) . ? P1 C1B 1.839(19) . ? P2 C1E 1.809(18) . ? P2 C1D 1.82(2) . ? P2 C1F 1.84(2) . ? P3 C1G 1.822(19) . ? P3 C1H 1.83(2) . ? P3 C1I 1.84(2) . ? P4 C1J 1.814(18) . ? P4 C1L 1.838(17) . ? P4 C1K 1.842(19) . ? C1 C2 1.35(3) . ? C1 C6 1.34(2) . ? C2 C3 1.39(3) . ? C3 C4 1.35(3) . ? C4 C5 1.36(3) . ? C5 C6 1.44(3) . ? C6 N2 1.40(2) . ? C7 N2 1.36(2) . ? C7 N1 1.39(3) . ? C7 C8 1.42(3) . ? C8 C9 1.39(3) . ? C9 C10 1.39(3) . ? C10 C11 1.39(3) . ? C11 N1 1.39(3) . ? C1A C2A 1.33(3) . ? C1A C6A 1.41(3) . ? C2A C3A 1.45(3) . ? C3A C4A 1.38(4) . ? C4A C5A 1.34(4) . ? C5A C6A 1.38(3) . ? C1B C2B 1.36(3) . ? C1B C6B 1.40(3) . ? C2B C3B 1.37(3) . ? C3B C4B 1.31(4) . ? C4B C5B 1.36(4) . ? C5B C6B 1.39(3) . ? C1C C6C 1.38(3) . ? C1C C2C 1.41(3) . ? C2C C3C 1.39(3) . ? C3C C4C 1.37(3) . ? C4C C5C 1.35(4) . ? C5C C6C 1.34(3) . ? C1D C2D 1.40(3) . ? C1D C6D 1.42(3) . ? C2D C3D 1.40(3) . ? C3D C4D 1.33(4) . ? C4D C5D 1.34(4) . ? C5D C6D 1.43(4) . ? C1E C6E 1.35(3) . ? C1E C2E 1.42(3) . ? C2E C3E 1.38(3) . ? C3E C4E 1.40(4) . ? C4E C5E 1.40(4) . ? C5E C6E 1.39(3) . ? C1F C2F 1.39(3) . ? C1F C6F 1.41(3) . ? C2F C3F 1.39(3) . ? C3F C4F 1.34(4) . ? C4F C5F 1.42(4) . ? C5F C6F 1.39(3) . ? C1G C2G 1.37(3) . ? C1G C6G 1.39(3) . ? C2G C3G 1.39(3) . ? C3G C4G 1.35(3) . ? C4G C5G 1.35(4) . ? C5G C6G 1.42(3) . ? C1H C2H 1.38(3) . ? C1H C6H 1.41(3) . ? C2H C3H 1.43(4) . ? C3H C4H 1.32(5) . ? C4H C5H 1.41(4) . ? C5H C6H 1.41(4) . ? C1I C6I 1.38(4) . ? C1I C2I 1.40(3) . ? C2I C3I 1.42(5) . ? C3I C4I 1.38(6) . ? C4I C5I 1.29(6) . ? C5I C6I 1.39(4) . ? C1J C2J 1.38(3) . ? C1J C6J 1.42(3) . ? C2J C3J 1.35(3) . ? C3J C4J 1.36(4) . ? C4J C5J 1.39(4) . ? C5J C6J 1.32(3) . ? C1K C6K 1.36(3) . ? C1K C2K 1.40(3) . ? C2K C3K 1.41(3) . ? C3K C4K 1.42(4) . ? C4K C5K 1.33(4) . ? C5K C6K 1.41(3) . ? C1L C2L 1.38(3) . ? C1L C6L 1.38(3) . ? C2L C3L 1.38(3) . ? C3L C4L 1.36(3) . ? C4L C5L 1.35(3) . ? C5L C6L 1.36(3) . ? B1 F3 1.309(17) . ? B1 F4 1.309(16) . ? B1 F2 1.309(17) . ? B1 F1 1.312(17) . ? B2 F8 1.305(17) . ? B2 F5 1.308(17) . ? B2 F6 1.309(17) . ? B2 F7 1.314(17) . ? C1S Cl1B 1.695(18) . ? C1S Cl1A 1.696(18) . ? C2S Cl2A 1.698(18) . ? C2S Cl2B 1.704(18) . ? C3S Cl3B 1.682(19) . ? C3S Cl3A 1.687(19) . ? C4S Cl4A 1.692(19) . ? C4S Cl4B 1.700(19) . ? C5S Cl5B 1.700(18) . ? C5S Cl5A 1.707(18) . ? C6S Cl6A 1.693(19) . ? C6S Cl6B 1.694(19) . ? 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 N1 Au1 C1 89.3(7) . . ? N1 Au1 S2 175.3(5) . . ? C1 Au1 S2 95.3(5) . . ? N1 Au1 S1 98.1(5) . . ? C1 Au1 S1 172.6(5) . . ? S2 Au1 S1 77.28(14) . . ? N1 Au1 Pt2 127.3(5) . . ? C1 Au1 Pt2 125.9(5) . . ? S2 Au1 Pt2 49.10(11) . . ? S1 Au1 Pt2 48.93(10) . . ? N1 Au1 Pt1 129.8(6) . . ? C1 Au1 Pt1 126.7(5) . . ? S2 Au1 Pt1 46.94(10) . . ? S1 Au1 Pt1 47.54(11) . . ? Pt2 Au1 Pt1 62.53(2) . . ? P2 Pt1 P1 99.54(18) . . ? P2 Pt1 S2 92.65(16) . . ? P1 Pt1 S2 167.79(16) . . ? P2 Pt1 S1 170.50(16) . . ? P1 Pt1 S1 89.75(16) . . ? S2 Pt1 S1 78.09(14) . . ? P2 Pt1 Au1 123.58(13) . . ? P1 Pt1 Au1 123.70(13) . . ? S2 Pt1 Au1 47.57(10) . . ? S1 Pt1 Au1 48.01(11) . . ? P3 Pt2 P4 98.85(17) . . ? P3 Pt2 S1 93.66(16) . . ? P4 Pt2 S1 166.51(16) . . ? P3 Pt2 S2 170.23(17) . . ? P4 Pt2 S2 89.38(16) . . ? S1 Pt2 S2 77.72(15) . . ? P3 Pt2 Au1 121.58(13) . . ? P4 Pt2 Au1 118.33(12) . . ? S1 Pt2 Au1 49.59(11) . . ? S2 Pt2 Au1 49.08(10) . . ? Pt2 S1 Pt1 87.38(14) . . ? Pt2 S1 Au1 81.48(13) . . ? Pt1 S1 Au1 84.45(14) . . ? Pt1 S2 Au1 85.49(14) . . ? Pt1 S2 Pt2 87.90(14) . . ? Au1 S2 Pt2 81.82(13) . . ? C1C P1 C1A 105.6(10) . . ? C1C P1 C1B 100.5(9) . . ? C1A P1 C1B 105.7(9) . . ? C1C P1 Pt1 113.4(6) . . ? C1A P1 Pt1 108.3(7) . . ? C1B P1 Pt1 122.1(6) . . ? C1E P2 C1D 109.4(10) . . ? C1E P2 C1F 101.7(10) . . ? C1D P2 C1F 103.3(10) . . ? C1E P2 Pt1 114.9(6) . . ? C1D P2 Pt1 114.8(7) . . ? C1F P2 Pt1 111.3(6) . . ? C1G P3 C1H 102.6(9) . . ? C1G P3 C1I 104.7(9) . . ? C1H P3 C1I 111.9(12) . . ? C1G P3 Pt2 113.4(7) . . ? C1H P3 Pt2 115.8(7) . . ? C1I P3 Pt2 107.9(8) . . ? C1J P4 C1L 106.3(9) . . ? C1J P4 C1K 103.9(9) . . ? C1L P4 C1K 104.3(9) . . ? C1J P4 Pt2 112.7(6) . . ? C1L P4 Pt2 107.5(6) . . ? C1K P4 Pt2 121.1(6) . . ? C2 C1 C6 118.9(16) . . ? C2 C1 Au1 120.5(13) . . ? C6 C1 Au1 120.4(13) . . ? C1 C2 C3 123.0(19) . . ? C4 C3 C2 119(2) . . ? C3 C4 C5 120(2) . . ? C4 C5 C6 120(2) . . ? C1 C6 N2 125.1(16) . . ? C1 C6 C5 119.3(19) . . ? N2 C6 C5 115.6(18) . . ? N2 C7 N1 122.6(18) . . ? N2 C7 C8 117.2(19) . . ? N1 C7 C8 120.1(19) . . ? C9 C8 C7 119(2) . . ? C8 C9 C10 122(2) . . ? C11 C10 C9 117(2) . . ? C10 C11 N1 122(2) . . ? C7 N1 C11 119.1(17) . . ? C7 N1 Au1 122.3(14) . . ? C11 N1 Au1 118.4(14) . . ? C7 N2 C6 123.8(17) . . ? C2A C1A C6A 119.4(19) . . ? C2A C1A P1 121.8(18) . . ? C6A C1A P1 118.6(16) . . ? C1A C2A C3A 120(2) . . ? C4A C3A C2A 117(3) . . ? C5A C4A C3A 123(3) . . ? C4A C5A C6A 118(3) . . ? C5A C6A C1A 121(2) . . ? C2B C1B C6B 117(2) . . ? C2B C1B P1 119.8(17) . . ? C6B C1B P1 123.7(17) . . ? C1B C2B C3B 125(2) . . ? C4B C3B C2B 116(2) . . ? C3B C4B C5B 124(3) . . ? C4B C5B C6B 119(3) . . ? C5B C6B C1B 119(3) . . ? C6C C1C C2C 116.7(19) . . ? C6C C1C P1 122.3(16) . . ? C2C C1C P1 121.0(14) . . ? C3C C2C C1C 120(2) . . ? C4C C3C C2C 119(2) . . ? C5C C4C C3C 123(2) . . ? C6C C5C C4C 118(2) . . ? C5C C6C C1C 124(2) . . ? C2D C1D C6D 120(2) . . ? C2D C1D P2 125.8(17) . . ? C6D C1D P2 114.1(16) . . ? C1D C2D C3D 120(3) . . ? C4D C3D C2D 120(3) . . ? C3D C4D C5D 123(3) . . ? C4D C5D C6D 121(3) . . ? C1D C6D C5D 116(3) . . ? C6E C1E C2E 116.6(18) . . ? C6E C1E P2 124.4(16) . . ? C2E C1E P2 118.9(14) . . ? C3E C2E C1E 122(2) . . ? C2E C3E C4E 118(3) . . ? C5E C4E C3E 122(3) . . ? C6E C5E C4E 117(2) . . ? C1E C6E C5E 125(2) . . ? C2F C1F C6F 119(2) . . ? C2F C1F P2 119.7(18) . . ? C6F C1F P2 120.9(16) . . ? C1F C2F C3F 119(2) . . ? C4F C3F C2F 123(2) . . ? C3F C4F C5F 120(2) . . ? C6F C5F C4F 118(2) . . ? C5F C6F C1F 121(2) . . ? C2G C1G C6G 118.2(19) . . ? C2G C1G P3 121.3(17) . . ? C6G C1G P3 120.4(15) . . ? C1G C2G C3G 121(2) . . ? C4G C3G C2G 120(2) . . ? C5G C4G C3G 121(2) . . ? C4G C5G C6G 119(3) . . ? C1G C6G C5G 120(2) . . ? C2H C1H C6H 121(2) . . ? C2H C1H P3 123(2) . . ? C6H C1H P3 115.7(15) . . ? C1H C2H C3H 120(3) . . ? C4H C3H C2H 119(3) . . ? C3H C4H C5H 122(3) . . ? C6H C5H C4H 121(3) . . ? C1H C6H C5H 117(2) . . ? C6I C1I C2I 121(3) . . ? C6I C1I P3 114.7(19) . . ? C2I C1I P3 124(2) . . ? C1I C2I C3I 118(3) . . ? C4I C3I C2I 119(4) . . ? C5I C4I C3I 120(3) . . ? C4I C5I C6I 125(4) . . ? C1I C6I C5I 116(3) . . ? C2J C1J C6J 117.5(18) . . ? C2J C1J P4 123.8(15) . . ? C6J C1J P4 118.7(16) . . ? C3J C2J C1J 119(2) . . ? C2J C3J C4J 123(3) . . ? C3J C4J C5J 117(2) . . ? C6J C5J C4J 121(2) . . ? C5J C6J C1J 121(2) . . ? C6K C1K C2K 121(2) . . ? C6K C1K P4 121.9(17) . . ? C2K C1K P4 117.0(17) . . ? C1K C2K C3K 118(2) . . ? C2K C3K C4K 120(3) . . ? C5K C4K C3K 119(2) . . ? C4K C5K C6K 122(3) . . ? C1K C6K C5K 119(2) . . ? C2L C1L C6L 118.7(19) . . ? C2L C1L P4 122.5(15) . . ? C6L C1L P4 118.8(16) . . ? C1L C2L C3L 120(2) . . ? C4L C3L C2L 121(2) . . ? C5L C4L C3L 118(2) . . ? C4L C5L C6L 124(2) . . ? C5L C6L C1L 118(2) . . ? F3 B1 F4 109.9(13) . . ? F3 B1 F2 109.5(13) . . ? F4 B1 F2 109.0(13) . . ? F3 B1 F1 109.1(13) . . ? F4 B1 F1 109.6(13) . . ? F2 B1 F1 109.7(13) . . ? F8 B2 F5 109.7(13) . . ? F8 B2 F6 109.2(13) . . ? F5 B2 F6 110.0(13) . . ? F8 B2 F7 109.4(13) . . ? F5 B2 F7 109.2(13) . . ? F6 B2 F7 109.3(13) . . ? Cl1B C1S Cl1A 116.7(17) . . ? Cl2A C2S Cl2B 113.5(17) . . ? Cl3B C3S Cl3A 115.3(19) . . ? Cl4A C4S Cl4B 114.8(18) . . ? Cl5B C5S Cl5A 114.0(16) . . ? Cl6A C6S Cl6B 115(2) . . ? _diffrn_measured_fraction_theta_max 0.956 _diffrn_reflns_theta_full 26.37 _diffrn_measured_fraction_theta_full 0.956 _refine_diff_density_max 3.291 _refine_diff_density_min -2.018 _refine_diff_density_rms 0.279 #============================================================================== data_compound_5a _database_code_CSD 160082 #data_023 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C73 H63 Cl2 F6 P5 Pt2 S2 Sn' _chemical_formula_weight 1852.97 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' 'F' 'F' 0.0171 0.0103 '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' 'Cl' 'Cl' 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Sn' 'Sn' -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Pt' 'Pt' -1.7033 8.3905 '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)/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 19.8509(4) _cell_length_b 19.3975(4) _cell_length_c 17.8759(4) _cell_angle_alpha 90.00 _cell_angle_beta 91.769(1) _cell_angle_gamma 90.00 _cell_volume 6880.0(3) _cell_formula_units_Z 4 _cell_measurement_temperature 203(2) _cell_measurement_reflns_used 8192 _cell_measurement_theta_min 2.06 _cell_measurement_theta_max 25.0 _exptl_crystal_description 'hexagonal rods, cut' _exptl_crystal_colour yellow _exptl_crystal_size_max 0.56 _exptl_crystal_size_mid 0.44 _exptl_crystal_size_min 0.32 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.789 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3608 _exptl_absorpt_coefficient_mu 4.731 _exptl_absorpt_correction_type 'sadabs (Sheldrick, 1996)' _exptl_absorpt_correction_T_min 0.1786 _exptl_absorpt_correction_T_max 0.2976 _exptl_absorpt_process_details empirical _exptl_special_details ; ? ; _diffrn_ambient_temperature 203(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 '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 36419 _diffrn_reflns_av_R_equivalents 0.0275 _diffrn_reflns_av_sigmaI/netI 0.0370 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 24 _diffrn_reflns_limit_k_min -24 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_theta_min 1.84 _diffrn_reflns_theta_max 26.37 _reflns_number_total 13859 _reflns_number_gt 10682 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker AXS, SMART' _computing_cell_refinement 'Bruker AXS, SAINT' _computing_data_reduction 'Bruker AXS, SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker AXS, SHELXTL' _computing_publication_material 'Bruker AXS, SHELXTL' _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^)+(0.0385P)^2^+32.2924P] 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 SHELXL _refine_ls_extinction_coef 0.000017(14) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 13859 _refine_ls_number_parameters 821 _refine_ls_number_restraints 84 _refine_ls_R_factor_all 0.0548 _refine_ls_R_factor_gt 0.0370 _refine_ls_wR_factor_ref 0.0958 _refine_ls_wR_factor_gt 0.0882 _refine_ls_goodness_of_fit_ref 1.029 _refine_ls_restrained_S_all 1.027 _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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Pt1 Pt 0.666138(10) 0.441002(10) 0.756032(11) 0.01849(6) Uani 1 1 d . . . Pt2 Pt 0.830714(10) 0.446184(10) 0.741069(11) 0.01874(6) Uani 1 1 d . . . Sn1 Sn 0.73494(2) 0.29803(2) 0.74161(3) 0.03384(11) Uani 1 1 d . . . S1 S 0.75783(7) 0.39738(8) 0.82891(8) 0.0254(3) Uani 1 1 d . . . S2 S 0.74252(7) 0.40995(8) 0.66112(8) 0.0254(3) Uani 1 1 d . . . Cl1 Cl 0.71955(13) 0.22612(11) 0.85072(12) 0.0675(6) Uani 1 1 d . . . Cl2 Cl 0.83287(10) 0.23881(10) 0.70518(14) 0.0618(6) Uani 1 1 d . . . P1 P 0.60179(7) 0.45586(8) 0.85849(8) 0.0220(3) Uani 1 1 d . . . P2 P 0.59277(7) 0.48401(8) 0.66434(8) 0.0222(3) Uani 1 1 d . . . P3 P 0.90616(7) 0.47476(8) 0.83659(8) 0.0235(3) Uani 1 1 d . . . P4 P 0.89326(7) 0.48042(7) 0.64277(8) 0.0225(3) Uani 1 1 d . . . C1 C 0.6542(3) 0.2522(4) 0.6785(4) 0.0442(17) Uani 1 1 d . . . H1A H 0.6142 0.2529 0.7072 0.066 Uiso 1 1 calc R . . H1B H 0.6656 0.2054 0.6667 0.066 Uiso 1 1 calc R . . H1C H 0.6465 0.2777 0.6329 0.066 Uiso 1 1 calc R . . C1A C 0.6470(3) 0.4477(3) 0.9490(3) 0.0297(14) Uani 1 1 d . . . C2A C 0.6609(4) 0.5036(4) 0.9955(4) 0.0435(17) Uani 1 1 d . . . H2A H 0.6458 0.5474 0.9822 0.052 Uiso 1 1 calc R . . C3A C 0.6973(4) 0.4937(6) 1.0620(4) 0.067(3) Uani 1 1 d . . . H3A H 0.7051 0.5308 1.0940 0.080 Uiso 1 1 calc R . . C4A C 0.7219(4) 0.4302(6) 1.0813(4) 0.066(3) Uani 1 1 d . . . H4A H 0.7481 0.4246 1.1249 0.079 Uiso 1 1 calc R . . C5A C 0.7076(3) 0.3748(5) 1.0360(4) 0.051(2) Uani 1 1 d . . . H5A H 0.7232 0.3313 1.0498 0.061 Uiso 1 1 calc R . . C6A C 0.6702(3) 0.3827(4) 0.9702(3) 0.0362(15) Uani 1 1 d . . . H6A H 0.6606 0.3447 0.9400 0.043 Uiso 1 1 calc R . . C1B C 0.5615(3) 0.5395(3) 0.8624(3) 0.0246(12) Uani 1 1 d . . . C2B C 0.4943(3) 0.5490(3) 0.8770(3) 0.0299(13) Uani 1 1 d . . . H2B H 0.4666 0.5113 0.8854 0.036 Uiso 1 1 calc R . . C3B C 0.4683(3) 0.6157(4) 0.8790(4) 0.0393(16) Uani 1 1 d . . . H3B H 0.4230 0.6223 0.8887 0.047 Uiso 1 1 calc R . . C4B C 0.5084(4) 0.6715(4) 0.8670(4) 0.0457(18) Uani 1 1 d . . . H4B H 0.4905 0.7157 0.8690 0.055 Uiso 1 1 calc R . . C5B C 0.5756(4) 0.6620(4) 0.8518(4) 0.0446(17) Uani 1 1 d . . . H5B H 0.6029 0.6999 0.8431 0.054 Uiso 1 1 calc R . . C6B C 0.6020(3) 0.5961(3) 0.8494(4) 0.0354(15) Uani 1 1 d . . . H6B H 0.6472 0.5898 0.8390 0.042 Uiso 1 1 calc R . . C1C C 0.5377(3) 0.3889(3) 0.8645(3) 0.0254(12) Uani 1 1 d . . . C2C C 0.4965(3) 0.3846(3) 0.9258(3) 0.0299(13) Uani 1 1 d . . . H2C H 0.5019 0.4160 0.9649 0.036 Uiso 1 1 calc R . . C3C C 0.4477(3) 0.3342(4) 0.9293(4) 0.0382(16) Uani 1 1 d . . . H3C H 0.4200 0.3321 0.9702 0.046 Uiso 1 1 calc R . . C4C C 0.4398(3) 0.2869(3) 0.8720(4) 0.0394(16) Uani 1 1 d . . . H4C H 0.4065 0.2534 0.8740 0.047 Uiso 1 1 calc R . . C5C C 0.4814(3) 0.2896(3) 0.8122(4) 0.0361(15) Uani 1 1 d . . . H5C H 0.4766 0.2572 0.7740 0.043 Uiso 1 1 calc R . . C6C C 0.5305(3) 0.3399(3) 0.8081(3) 0.0296(13) Uani 1 1 d . . . H6C H 0.5587 0.3410 0.7675 0.036 Uiso 1 1 calc R . . C1D C 0.6339(3) 0.5558(3) 0.6183(3) 0.0282(13) Uani 1 1 d . . . C2D C 0.6804(3) 0.5955(3) 0.6576(4) 0.0325(14) Uani 1 1 d . . . H2D H 0.6917 0.5843 0.7071 0.039 Uiso 1 1 calc R . . C3D C 0.7107(3) 0.6521(3) 0.6245(4) 0.0427(17) Uani 1 1 d . . . H3D H 0.7412 0.6794 0.6517 0.051 Uiso 1 1 calc R . . C4D C 0.6948(3) 0.6670(4) 0.5506(4) 0.0440(18) Uani 1 1 d . . . H4D H 0.7156 0.7040 0.5276 0.053 Uiso 1 1 calc R . . C5D C 0.6487(4) 0.6281(4) 0.5106(4) 0.0453(18) Uani 1 1 d . . . H5D H 0.6384 0.6388 0.4608 0.054 Uiso 1 1 calc R . . C6D C 0.6173(3) 0.5729(3) 0.5442(4) 0.0344(14) Uani 1 1 d . . . H6D H 0.5851 0.5473 0.5174 0.041 Uiso 1 1 calc R . . C1E C 0.5097(3) 0.5177(3) 0.6859(3) 0.0257(12) Uani 1 1 d . . . C2E C 0.4956(3) 0.5876(3) 0.6762(3) 0.0316(14) Uani 1 1 d . . . H2E H 0.5290 0.6172 0.6599 0.038 Uiso 1 1 calc R . . C3E C 0.4324(3) 0.6131(3) 0.6906(4) 0.0370(15) Uani 1 1 d . . . H3E H 0.4236 0.6599 0.6838 0.044 Uiso 1 1 calc R . . C4E C 0.3823(3) 0.5707(4) 0.7147(4) 0.0390(16) Uani 1 1 d . . . H4E H 0.3397 0.5884 0.7230 0.047 Uiso 1 1 calc R . . C5E C 0.3957(3) 0.5016(4) 0.7266(4) 0.0369(15) Uani 1 1 d . . . H5E H 0.3620 0.4728 0.7435 0.044 Uiso 1 1 calc R . . C6E C 0.4591(3) 0.4751(3) 0.7134(3) 0.0314(14) Uani 1 1 d . . . H6E H 0.4680 0.4288 0.7228 0.038 Uiso 1 1 calc R . . C1F C 0.5783(3) 0.4200(3) 0.5904(3) 0.0273(13) Uani 1 1 d . . . C2F C 0.5221(3) 0.3763(3) 0.5867(3) 0.0321(14) Uani 1 1 d . . . H2F H 0.4875 0.3823 0.6200 0.039 Uiso 1 1 calc R . . C3F C 0.5178(4) 0.3239(3) 0.5339(4) 0.0411(16) Uani 1 1 d . . . H3F H 0.4799 0.2957 0.5312 0.049 Uiso 1 1 calc R . . C4F C 0.5694(4) 0.3137(4) 0.4854(4) 0.0441(18) Uani 1 1 d . . . H4F H 0.5671 0.2774 0.4514 0.053 Uiso 1 1 calc R . . C5F C 0.6241(4) 0.3568(4) 0.4871(4) 0.0446(17) Uani 1 1 d . . . H5F H 0.6586 0.3498 0.4539 0.054 Uiso 1 1 calc R . . C6F C 0.6282(3) 0.4108(4) 0.5381(3) 0.0351(15) Uani 1 1 d . . . H6F H 0.6645 0.4411 0.5373 0.042 Uiso 1 1 calc R . . C1G C 0.9958(3) 0.4862(3) 0.8184(3) 0.0305(14) Uani 1 1 d . . . C2G C 1.0197(3) 0.5491(4) 0.7923(4) 0.0392(16) Uani 1 1 d . . . H2G H 0.9901 0.5860 0.7861 0.047 Uiso 1 1 calc R . . C3G C 1.0864(4) 0.5576(4) 0.7758(4) 0.050(2) Uani 1 1 d . . . H3G H 1.1020 0.5999 0.7592 0.060 Uiso 1 1 calc R . . C4G C 1.1301(4) 0.5021(5) 0.7841(4) 0.058(2) Uani 1 1 d . . . H4G H 1.1751 0.5072 0.7719 0.069 Uiso 1 1 calc R . . C5G C 1.1080(4) 0.4407(4) 0.8099(4) 0.052(2) Uani 1 1 d . . . H5G H 1.1380 0.4042 0.8162 0.062 Uiso 1 1 calc R . . C6G C 1.0406(3) 0.4319(4) 0.8268(4) 0.0406(16) Uani 1 1 d . . . H6G H 1.0256 0.3895 0.8440 0.049 Uiso 1 1 calc R . . C1H C 0.8833(3) 0.5530(3) 0.8858(3) 0.0294(13) Uani 1 1 d . . . C2H C 0.8181(3) 0.5798(3) 0.8781(4) 0.0372(15) Uani 1 1 d . . . H2H H 0.7859 0.5571 0.8482 0.045 Uiso 1 1 calc R . . C3H C 0.8012(4) 0.6397(4) 0.9145(4) 0.052(2) Uani 1 1 d . . . H3H H 0.7581 0.6580 0.9079 0.062 Uiso 1 1 calc R . . C4H C 0.8476(4) 0.6724(4) 0.9605(5) 0.058(2) Uani 1 1 d . . . H4H H 0.8360 0.7126 0.9854 0.070 Uiso 1 1 calc R . . C5H C 0.9113(4) 0.6458(4) 0.9697(4) 0.053(2) Uani 1 1 d . . . H5H H 0.9425 0.6681 1.0011 0.063 Uiso 1 1 calc R . . C6H C 0.9299(3) 0.5862(3) 0.9333(4) 0.0392(16) Uani 1 1 d . . . H6H H 0.9732 0.5685 0.9403 0.047 Uiso 1 1 calc R . . C1I C 0.9041(3) 0.4060(3) 0.9062(3) 0.0275(13) Uani 1 1 d . . . C2I C 0.8963(3) 0.4186(4) 0.9820(4) 0.0352(14) Uani 1 1 d . . . H2I H 0.8947 0.4635 0.9999 0.042 Uiso 1 1 calc R . . C3I C 0.8907(3) 0.3632(4) 1.0306(4) 0.0445(18) Uani 1 1 d . . . H3I H 0.8843 0.3714 1.0811 0.053 Uiso 1 1 calc R . . C4I C 0.8946(4) 0.2962(4) 1.0053(5) 0.052(2) Uani 1 1 d . . . H4I H 0.8916 0.2595 1.0386 0.063 Uiso 1 1 calc R . . C5I C 0.9030(4) 0.2842(4) 0.9304(4) 0.0464(18) Uani 1 1 d . . . H5I H 0.9058 0.2391 0.9132 0.056 Uiso 1 1 calc R . . C6I C 0.9076(3) 0.3382(3) 0.8802(4) 0.0346(14) Uani 1 1 d . . . H6I H 0.9128 0.3294 0.8296 0.042 Uiso 1 1 calc R . . C1J C 0.8535(3) 0.4669(3) 0.5505(3) 0.0263(12) Uani 1 1 d . . . C2J C 0.8039(3) 0.5118(3) 0.5253(3) 0.0316(14) Uani 1 1 d . . . H2J H 0.7923 0.5488 0.5552 0.038 Uiso 1 1 calc R . . C3J C 0.7711(3) 0.5032(4) 0.4567(4) 0.0412(16) Uani 1 1 d . . . H3J H 0.7383 0.5345 0.4407 0.049 Uiso 1 1 calc R . . C4J C 0.7872(4) 0.4481(4) 0.4123(4) 0.0471(18) Uani 1 1 d . . . H4J H 0.7649 0.4416 0.3663 0.056 Uiso 1 1 calc R . . C5J C 0.8360(5) 0.4032(4) 0.4362(4) 0.064(2) Uani 1 1 d . . . H5J H 0.8470 0.3661 0.4059 0.076 Uiso 1 1 calc R . . C6J C 0.8698(4) 0.4115(4) 0.5051(4) 0.0448(18) Uani 1 1 d . . . H6J H 0.9030 0.3803 0.5206 0.054 Uiso 1 1 calc R . . C1K C 0.9696(3) 0.4286(3) 0.6410(3) 0.0259(12) Uani 1 1 d . . . C2K C 0.9607(3) 0.3585(3) 0.6559(4) 0.0347(15) Uani 1 1 d . . . H2K H 0.9183 0.3423 0.6679 0.042 Uiso 1 1 calc R . . C3K C 1.0142(4) 0.3131(4) 0.6529(4) 0.0461(18) Uani 1 1 d . . . H3K H 1.0077 0.2664 0.6620 0.055 Uiso 1 1 calc R . . C4K C 1.0769(3) 0.3373(4) 0.6366(4) 0.0465(18) Uani 1 1 d . . . H4K H 1.1131 0.3069 0.6344 0.056 Uiso 1 1 calc R . . C5K C 1.0864(3) 0.4055(4) 0.6235(4) 0.0442(18) Uani 1 1 d . . . H5K H 1.1293 0.4216 0.6135 0.053 Uiso 1 1 calc R . . C6K C 1.0327(3) 0.4519(4) 0.6249(3) 0.0332(14) Uani 1 1 d . . . H6K H 1.0397 0.4983 0.6149 0.040 Uiso 1 1 calc R . . C1L C 0.9124(3) 0.5716(3) 0.6381(3) 0.0271(13) Uani 1 1 d . . . C2L C 0.8860(3) 0.6159(3) 0.6909(4) 0.0347(14) Uani 1 1 d . . . H2L H 0.8612 0.5981 0.7297 0.042 Uiso 1 1 calc R . . C3L C 0.8964(4) 0.6867(3) 0.6861(4) 0.0451(18) Uani 1 1 d . . . H3L H 0.8795 0.7160 0.7221 0.054 Uiso 1 1 calc R . . C4L C 0.9317(4) 0.7127(4) 0.6281(5) 0.0511(19) Uani 1 1 d . . . H4L H 0.9381 0.7601 0.6246 0.061 Uiso 1 1 calc R . . C5L C 0.9579(4) 0.6700(4) 0.5747(4) 0.0502(19) Uani 1 1 d . . . H5L H 0.9824 0.6885 0.5360 0.060 Uiso 1 1 calc R . . C6L C 0.9476(3) 0.5992(3) 0.5791(4) 0.0361(15) Uani 1 1 d . . . H6L H 0.9643 0.5703 0.5425 0.043 Uiso 1 1 calc R . . P5 P 0.28054(10) 0.32080(10) 0.71278(11) 0.0467(5) Uani 1 1 d D . . F1 F 0.3045(3) 0.3439(3) 0.7933(3) 0.100(2) Uani 1 1 d D . . F2 F 0.2569(3) 0.3966(2) 0.6951(4) 0.096(2) Uani 1 1 d D . . F3 F 0.2566(3) 0.2987(3) 0.6316(3) 0.113(2) Uani 1 1 d D . . F4 F 0.3044(3) 0.2452(2) 0.7307(3) 0.103(2) Uani 1 1 d D . . F5 F 0.2085(2) 0.3035(3) 0.7428(3) 0.0790(16) Uani 1 1 d D . . F6 F 0.3529(2) 0.3380(3) 0.6822(3) 0.0696(14) Uani 1 1 d 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 Pt1 0.01668(11) 0.02147(11) 0.01726(11) 0.00140(8) -0.00041(8) -0.00129(8) Pt2 0.01675(11) 0.02086(11) 0.01861(11) 0.00039(8) 0.00039(8) -0.00075(8) Sn1 0.0340(2) 0.0286(2) 0.0390(3) -0.00027(19) 0.00123(19) -0.00235(18) S1 0.0190(7) 0.0362(8) 0.0208(7) 0.0069(6) 0.0003(5) 0.0001(6) S2 0.0198(7) 0.0361(8) 0.0203(7) -0.0006(6) 0.0010(5) -0.0041(6) Cl1 0.0955(17) 0.0500(12) 0.0569(12) 0.0162(10) 0.0008(12) -0.0231(11) Cl2 0.0468(11) 0.0394(10) 0.1001(17) -0.0076(11) 0.0171(11) 0.0064(8) P1 0.0203(7) 0.0265(7) 0.0190(7) -0.0009(6) 0.0002(6) 0.0006(6) P2 0.0203(7) 0.0260(7) 0.0202(7) 0.0025(6) -0.0024(6) -0.0015(6) P3 0.0206(7) 0.0252(7) 0.0244(7) -0.0017(6) -0.0032(6) -0.0001(6) P4 0.0208(7) 0.0230(7) 0.0237(7) -0.0002(6) 0.0017(6) -0.0027(6) C1 0.040(4) 0.041(4) 0.051(4) -0.007(3) -0.012(3) -0.003(3) C1A 0.024(3) 0.049(4) 0.016(3) 0.002(3) 0.000(2) 0.003(3) C2A 0.043(4) 0.059(5) 0.028(3) -0.009(3) -0.009(3) 0.000(3) C3A 0.057(5) 0.103(8) 0.039(5) -0.016(5) -0.015(4) -0.016(5) C4A 0.040(4) 0.122(9) 0.035(4) 0.014(5) -0.015(4) -0.009(5) C5A 0.029(4) 0.084(6) 0.041(4) 0.029(4) -0.001(3) 0.002(4) C6A 0.026(3) 0.054(4) 0.028(3) 0.012(3) 0.002(3) 0.004(3) C1B 0.024(3) 0.029(3) 0.021(3) -0.004(2) 0.000(2) 0.004(2) C2B 0.026(3) 0.041(4) 0.023(3) -0.001(3) -0.001(2) 0.005(3) C3B 0.036(4) 0.050(4) 0.031(3) -0.004(3) 0.000(3) 0.016(3) C4B 0.064(5) 0.036(4) 0.036(4) -0.012(3) -0.013(3) 0.017(4) C5B 0.054(5) 0.038(4) 0.042(4) -0.005(3) -0.009(3) -0.004(3) C6B 0.033(3) 0.035(4) 0.037(4) -0.002(3) -0.001(3) -0.001(3) C1C 0.024(3) 0.028(3) 0.025(3) 0.007(2) -0.002(2) -0.001(2) C2C 0.029(3) 0.038(3) 0.023(3) 0.000(3) 0.001(2) -0.001(3) C3C 0.033(3) 0.045(4) 0.037(4) 0.017(3) 0.012(3) -0.002(3) C4C 0.028(3) 0.037(4) 0.052(4) 0.019(3) -0.003(3) -0.011(3) C5C 0.045(4) 0.027(3) 0.036(4) 0.002(3) -0.006(3) -0.003(3) C6C 0.030(3) 0.031(3) 0.027(3) 0.000(3) 0.000(3) 0.002(3) C1D 0.023(3) 0.033(3) 0.029(3) 0.010(3) 0.002(2) 0.003(2) C2D 0.029(3) 0.030(3) 0.038(4) 0.002(3) 0.001(3) -0.001(3) C3D 0.032(4) 0.034(4) 0.063(5) 0.000(3) 0.011(3) -0.003(3) C4D 0.038(4) 0.035(4) 0.060(5) 0.015(3) 0.022(3) 0.003(3) C5D 0.045(4) 0.048(4) 0.044(4) 0.024(3) 0.010(3) 0.008(3) C6D 0.032(3) 0.039(4) 0.032(3) 0.009(3) 0.001(3) 0.002(3) C1E 0.024(3) 0.032(3) 0.021(3) 0.005(2) -0.008(2) 0.000(2) C2E 0.032(3) 0.033(3) 0.030(3) 0.004(3) -0.002(3) 0.001(3) C3E 0.040(4) 0.031(3) 0.041(4) 0.003(3) -0.002(3) 0.010(3) C4E 0.029(3) 0.045(4) 0.043(4) -0.004(3) -0.004(3) 0.009(3) C5E 0.026(3) 0.047(4) 0.038(4) -0.004(3) 0.002(3) -0.004(3) C6E 0.029(3) 0.031(3) 0.034(3) 0.005(3) -0.006(3) -0.003(3) C1F 0.030(3) 0.029(3) 0.022(3) -0.003(2) -0.006(2) 0.001(2) C2F 0.030(3) 0.034(3) 0.032(3) 0.003(3) -0.008(3) -0.004(3) C3F 0.046(4) 0.033(4) 0.044(4) 0.002(3) -0.015(3) -0.004(3) C4F 0.059(5) 0.039(4) 0.033(4) -0.010(3) -0.016(3) 0.002(3) C5F 0.041(4) 0.060(5) 0.033(4) -0.014(3) -0.005(3) 0.003(3) C6F 0.033(3) 0.046(4) 0.026(3) -0.003(3) -0.008(3) -0.003(3) C1G 0.022(3) 0.047(4) 0.022(3) -0.008(3) -0.002(2) -0.006(3) C2G 0.035(4) 0.048(4) 0.034(4) -0.009(3) -0.001(3) -0.010(3) C3G 0.048(5) 0.059(5) 0.042(4) -0.011(4) 0.003(3) -0.027(4) C4G 0.026(4) 0.096(7) 0.051(5) -0.018(5) 0.002(3) -0.016(4) C5G 0.027(4) 0.075(6) 0.053(5) -0.009(4) 0.001(3) 0.013(4) C6G 0.029(3) 0.052(4) 0.041(4) -0.005(3) -0.002(3) 0.002(3) C1H 0.034(3) 0.024(3) 0.030(3) -0.003(2) 0.001(3) -0.002(2) C2H 0.033(3) 0.035(4) 0.043(4) -0.010(3) -0.005(3) 0.007(3) C3H 0.050(5) 0.045(4) 0.060(5) -0.012(4) 0.000(4) 0.013(4) C4H 0.071(6) 0.038(4) 0.065(5) -0.025(4) 0.003(4) 0.009(4) C5H 0.055(5) 0.045(4) 0.058(5) -0.023(4) -0.004(4) -0.013(4) C6H 0.036(4) 0.036(4) 0.045(4) -0.014(3) -0.006(3) -0.002(3) C1I 0.022(3) 0.032(3) 0.029(3) 0.006(3) -0.005(2) 0.002(2) C2I 0.027(3) 0.043(4) 0.035(4) 0.000(3) -0.001(3) -0.003(3) C3I 0.037(4) 0.067(5) 0.029(4) 0.015(3) -0.005(3) -0.002(3) C4I 0.047(4) 0.049(5) 0.059(5) 0.023(4) -0.007(4) 0.000(4) C5I 0.045(4) 0.031(4) 0.063(5) 0.007(3) -0.005(4) 0.001(3) C6I 0.031(3) 0.033(3) 0.039(4) -0.001(3) -0.011(3) 0.003(3) C1J 0.025(3) 0.032(3) 0.022(3) 0.001(2) 0.005(2) -0.008(2) C2J 0.034(3) 0.038(3) 0.024(3) 0.000(3) 0.000(3) 0.002(3) C3J 0.031(3) 0.058(5) 0.034(4) 0.010(3) 0.000(3) -0.002(3) C4J 0.051(4) 0.056(5) 0.033(4) -0.008(3) -0.011(3) 0.000(4) C5J 0.090(7) 0.050(5) 0.049(5) -0.024(4) -0.024(5) 0.014(5) C6J 0.055(5) 0.036(4) 0.042(4) -0.010(3) -0.013(3) 0.011(3) C1K 0.022(3) 0.034(3) 0.022(3) -0.001(2) 0.003(2) 0.003(2) C2K 0.027(3) 0.038(4) 0.040(4) -0.003(3) 0.007(3) 0.005(3) C3K 0.047(4) 0.040(4) 0.050(4) -0.006(3) -0.005(3) 0.012(3) C4K 0.031(4) 0.061(5) 0.047(4) -0.017(4) -0.002(3) 0.019(3) C5K 0.021(3) 0.071(5) 0.041(4) -0.007(4) 0.003(3) 0.004(3) C6K 0.026(3) 0.050(4) 0.024(3) -0.001(3) -0.001(2) -0.007(3) C1L 0.032(3) 0.022(3) 0.028(3) 0.000(2) -0.002(3) -0.004(2) C2L 0.039(4) 0.034(3) 0.031(3) 0.001(3) 0.001(3) -0.004(3) C3L 0.058(5) 0.027(3) 0.050(4) -0.011(3) -0.004(4) 0.002(3) C4L 0.062(5) 0.024(3) 0.067(5) 0.008(4) -0.006(4) -0.013(3) C5L 0.063(5) 0.043(4) 0.045(4) 0.009(4) 0.002(4) -0.024(4) C6L 0.040(4) 0.036(4) 0.032(3) -0.001(3) 0.004(3) -0.009(3) P5 0.0403(10) 0.0476(11) 0.0516(12) 0.0153(9) -0.0085(9) -0.0025(9) F1 0.078(4) 0.167(6) 0.054(3) -0.014(4) -0.014(3) 0.009(4) F2 0.068(4) 0.067(4) 0.151(6) 0.046(4) -0.013(4) 0.003(3) F3 0.136(6) 0.139(6) 0.064(4) -0.001(4) -0.017(4) -0.072(5) F4 0.112(5) 0.061(3) 0.139(6) 0.041(4) 0.052(4) 0.034(3) F5 0.047(3) 0.089(4) 0.101(4) 0.034(3) 0.008(3) -0.008(3) F6 0.048(3) 0.081(4) 0.081(3) 0.008(3) 0.008(2) -0.006(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 Pt1 P1 2.2833(14) . ? Pt1 P2 2.3143(14) . ? Pt1 S1 2.3622(14) . ? Pt1 S2 2.3873(14) . ? Pt1 Sn1 3.1056(5) . ? Pt2 P4 2.2814(15) . ? Pt2 P3 2.3039(14) . ? Pt2 S2 2.3339(14) . ? Pt2 S1 2.3653(14) . ? Sn1 C1 2.125(6) . ? Sn1 Cl2 2.3665(19) . ? Sn1 Cl1 2.425(2) . ? Sn1 S1 2.5124(16) . ? Sn1 S2 2.6114(15) . ? P1 C1B 1.812(6) . ? P1 C1C 1.824(6) . ? P1 C1A 1.832(6) . ? P2 C1D 1.824(6) . ? P2 C1E 1.825(6) . ? P2 C1F 1.830(6) . ? P3 C1H 1.818(6) . ? P3 C1I 1.825(6) . ? P3 C1G 1.833(6) . ? P4 C1L 1.812(6) . ? P4 C1K 1.819(6) . ? P4 C1J 1.825(6) . ? C1A C2A 1.389(9) . ? C1A C6A 1.391(9) . ? C2A C3A 1.385(10) . ? C3A C4A 1.365(13) . ? C4A C5A 1.371(12) . ? C5A C6A 1.381(9) . ? C1B C2B 1.379(8) . ? C1B C6B 1.385(9) . ? C2B C3B 1.394(9) . ? C3B C4B 1.364(10) . ? C4B C5B 1.382(10) . ? C5B C6B 1.383(9) . ? C1C C2C 1.389(8) . ? C1C C6C 1.391(8) . ? C2C C3C 1.379(9) . ? C3C C4C 1.379(10) . ? C4C C5C 1.372(9) . ? C5C C6C 1.382(9) . ? C1D C2D 1.378(9) . ? C1D C6D 1.395(8) . ? C2D C3D 1.394(9) . ? C3D C4D 1.380(10) . ? C4D C5D 1.371(11) . ? C5D C6D 1.385(9) . ? C1E C2E 1.395(8) . ? C1E C6E 1.401(8) . ? C2E C3E 1.382(9) . ? C3E C4E 1.369(9) . ? C4E C5E 1.382(9) . ? C5E C6E 1.386(9) . ? C1F C6F 1.395(9) . ? C1F C2F 1.401(8) . ? C2F C3F 1.388(9) . ? C3F C4F 1.378(10) . ? C4F C5F 1.370(10) . ? C5F C6F 1.390(9) . ? C1G C6G 1.383(9) . ? C1G C2G 1.395(9) . ? C2G C3G 1.375(10) . ? C3G C4G 1.387(12) . ? C4G C5G 1.356(12) . ? C5G C6G 1.391(10) . ? C1H C6H 1.394(9) . ? C1H C2H 1.398(9) . ? C2H C3H 1.379(9) . ? C3H C4H 1.372(11) . ? C4H C5H 1.370(11) . ? C5H C6H 1.383(9) . ? C1I C2I 1.390(9) . ? C1I C6I 1.398(8) . ? C2I C3I 1.388(9) . ? C3I C4I 1.380(11) . ? C4I C5I 1.374(11) . ? C5I C6I 1.383(9) . ? C1J C2J 1.379(8) . ? C1J C6J 1.391(9) . ? C2J C3J 1.380(9) . ? C3J C4J 1.374(10) . ? C4J C5J 1.363(11) . ? C5J C6J 1.394(10) . ? C1K C6K 1.371(8) . ? C1K C2K 1.398(9) . ? C2K C3K 1.382(9) . ? C3K C4K 1.371(10) . ? C4K C5K 1.359(11) . ? C5K C6K 1.395(9) . ? C1L C2L 1.390(9) . ? C1L C6L 1.391(8) . ? C2L C3L 1.390(9) . ? C3L C4L 1.365(10) . ? C4L C5L 1.377(11) . ? C5L C6L 1.393(9) . ? P5 F1 1.567(5) . ? P5 F4 1.571(5) . ? P5 F3 1.572(5) . ? P5 F2 1.573(5) . ? P5 F5 1.578(5) . ? P5 F6 1.588(4) . ? 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 P1 Pt1 P2 99.62(5) . . ? P1 Pt1 S1 92.49(5) . . ? P2 Pt1 S1 167.70(5) . . ? P1 Pt1 S2 170.14(5) . . ? P2 Pt1 S2 89.27(5) . . ? S1 Pt1 S2 78.82(5) . . ? P1 Pt1 Sn1 115.95(4) . . ? P2 Pt1 Sn1 122.13(4) . . ? S1 Pt1 Sn1 52.59(4) . . ? S2 Pt1 Sn1 54.91(4) . . ? P4 Pt2 P3 98.28(5) . . ? P4 Pt2 S2 91.82(5) . . ? P3 Pt2 S2 169.89(5) . . ? P4 Pt2 S1 170.52(5) . . ? P3 Pt2 S1 90.07(5) . . ? S2 Pt2 S1 79.83(5) . . ? C1 Sn1 Cl2 105.3(2) . . ? C1 Sn1 Cl1 94.3(2) . . ? Cl2 Sn1 Cl1 93.85(9) . . ? C1 Sn1 S1 140.3(2) . . ? Cl2 Sn1 S1 114.13(6) . . ? Cl1 Sn1 S1 88.08(6) . . ? C1 Sn1 S2 96.3(2) . . ? Cl2 Sn1 S2 100.96(6) . . ? Cl1 Sn1 S2 158.79(7) . . ? S1 Sn1 S2 72.07(5) . . ? C1 Sn1 Pt1 95.23(19) . . ? Cl2 Sn1 Pt1 145.42(5) . . ? Cl1 Sn1 Pt1 112.35(6) . . ? S1 Sn1 Pt1 48.32(3) . . ? S2 Sn1 Pt1 48.42(3) . . ? Pt1 S1 Pt2 88.12(5) . . ? Pt1 S1 Sn1 79.09(4) . . ? Pt2 S1 Sn1 89.84(5) . . ? Pt2 S2 Pt1 88.26(5) . . ? Pt2 S2 Sn1 88.16(5) . . ? Pt1 S2 Sn1 76.68(4) . . ? C1B P1 C1C 109.0(3) . . ? C1B P1 C1A 104.3(3) . . ? C1C P1 C1A 102.1(3) . . ? C1B P1 Pt1 113.75(19) . . ? C1C P1 Pt1 111.5(2) . . ? C1A P1 Pt1 115.2(2) . . ? C1D P2 C1E 104.0(3) . . ? C1D P2 C1F 104.7(3) . . ? C1E P2 C1F 105.8(3) . . ? C1D P2 Pt1 108.30(19) . . ? C1E P2 Pt1 122.16(18) . . ? C1F P2 Pt1 110.41(19) . . ? C1H P3 C1I 105.6(3) . . ? C1H P3 C1G 104.1(3) . . ? C1I P3 C1G 104.6(3) . . ? C1H P3 Pt2 113.2(2) . . ? C1I P3 Pt2 107.59(19) . . ? C1G P3 Pt2 120.66(19) . . ? C1L P4 C1K 111.2(3) . . ? C1L P4 C1J 100.6(3) . . ? C1K P4 C1J 104.0(3) . . ? C1L P4 Pt2 116.1(2) . . ? C1K P4 Pt2 109.01(19) . . ? C1J P4 Pt2 115.08(19) . . ? C2A C1A C6A 119.1(6) . . ? C2A C1A P1 123.0(5) . . ? C6A C1A P1 117.9(5) . . ? C3A C2A C1A 119.6(8) . . ? C4A C3A C2A 121.1(8) . . ? C3A C4A C5A 119.5(7) . . ? C4A C5A C6A 120.8(8) . . ? C5A C6A C1A 119.9(7) . . ? C2B C1B C6B 119.7(6) . . ? C2B C1B P1 123.9(5) . . ? C6B C1B P1 116.4(5) . . ? C1B C2B C3B 119.3(6) . . ? C4B C3B C2B 120.9(6) . . ? C3B C4B C5B 119.8(6) . . ? C4B C5B C6B 119.9(7) . . ? C5B C6B C1B 120.3(6) . . ? C2C C1C C6C 118.8(5) . . ? C2C C1C P1 121.2(5) . . ? C6C C1C P1 120.0(4) . . ? C3C C2C C1C 120.6(6) . . ? C4C C3C C2C 120.1(6) . . ? C5C C4C C3C 119.7(6) . . ? C4C C5C C6C 120.7(6) . . ? C5C C6C C1C 120.0(6) . . ? C2D C1D C6D 119.1(6) . . ? C2D C1D P2 119.9(5) . . ? C6D C1D P2 120.9(5) . . ? C1D C2D C3D 120.9(6) . . ? C4D C3D C2D 118.9(7) . . ? C5D C4D C3D 120.9(6) . . ? C4D C5D C6D 120.1(7) . . ? C5D C6D C1D 120.0(6) . . ? C2E C1E C6E 118.3(6) . . ? C2E C1E P2 120.0(4) . . ? C6E C1E P2 121.7(5) . . ? C3E C2E C1E 120.3(6) . . ? C4E C3E C2E 121.1(6) . . ? C3E C4E C5E 119.6(6) . . ? C4E C5E C6E 120.3(6) . . ? C5E C6E C1E 120.4(6) . . ? C6F C1F C2F 118.2(6) . . ? C6F C1F P2 118.2(5) . . ? C2F C1F P2 123.5(5) . . ? C3F C2F C1F 120.5(6) . . ? C4F C3F C2F 120.2(6) . . ? C5F C4F C3F 120.1(6) . . ? C4F C5F C6F 120.4(7) . . ? C5F C6F C1F 120.5(6) . . ? C6G C1G C2G 118.6(6) . . ? C6G C1G P3 120.9(5) . . ? C2G C1G P3 120.5(5) . . ? C3G C2G C1G 121.0(7) . . ? C2G C3G C4G 119.2(7) . . ? C5G C4G C3G 120.6(7) . . ? C4G C5G C6G 120.4(7) . . ? C1G C6G C5G 120.2(7) . . ? C6H C1H C2H 118.9(6) . . ? C6H C1H P3 120.6(5) . . ? C2H C1H P3 120.4(5) . . ? C3H C2H C1H 120.3(6) . . ? C4H C3H C2H 120.3(7) . . ? C5H C4H C3H 119.8(7) . . ? C4H C5H C6H 121.2(7) . . ? C5H C6H C1H 119.4(7) . . ? C2I C1I C6I 119.8(6) . . ? C2I C1I P3 122.9(5) . . ? C6I C1I P3 117.3(5) . . ? C3I C2I C1I 119.2(7) . . ? C4I C3I C2I 121.2(7) . . ? C5I C4I C3I 119.2(7) . . ? C4I C5I C6I 121.2(7) . . ? C5I C6I C1I 119.4(6) . . ? C2J C1J C6J 118.2(6) . . ? C2J C1J P4 119.3(5) . . ? C6J C1J P4 122.4(5) . . ? C1J C2J C3J 121.8(6) . . ? C4J C3J C2J 119.7(7) . . ? C5J C4J C3J 119.5(7) . . ? C4J C5J C6J 121.4(7) . . ? C1J C6J C5J 119.4(7) . . ? C6K C1K C2K 118.7(6) . . ? C6K C1K P4 126.1(5) . . ? C2K C1K P4 115.1(4) . . ? C3K C2K C1K 120.8(6) . . ? C4K C3K C2K 119.5(7) . . ? C5K C4K C3K 120.2(6) . . ? C4K C5K C6K 121.0(6) . . ? C1K C6K C5K 119.7(6) . . ? C2L C1L C6L 119.1(6) . . ? C2L C1L P4 119.3(5) . . ? C6L C1L P4 121.4(5) . . ? C1L C2L C3L 120.6(6) . . ? C4L C3L C2L 119.5(7) . . ? C3L C4L C5L 121.1(6) . . ? C4L C5L C6L 119.7(7) . . ? C1L C6L C5L 120.0(6) . . ? F1 P5 F4 90.0(3) . . ? F1 P5 F3 179.2(4) . . ? F4 P5 F3 90.8(4) . . ? F1 P5 F2 89.8(3) . . ? F4 P5 F2 179.8(4) . . ? F3 P5 F2 89.4(3) . . ? F1 P5 F5 90.1(3) . . ? F4 P5 F5 90.2(3) . . ? F3 P5 F5 90.2(3) . . ? F2 P5 F5 90.0(3) . . ? F1 P5 F6 90.2(3) . . ? F4 P5 F6 89.8(3) . . ? F3 P5 F6 89.5(3) . . ? F2 P5 F6 90.1(3) . . ? F5 P5 F6 179.7(3) . . ? _diffrn_measured_fraction_theta_max 0.986 _diffrn_reflns_theta_full 26.37 _diffrn_measured_fraction_theta_full 0.986 _refine_diff_density_max 1.191 _refine_diff_density_min -2.745 _refine_diff_density_rms 0.135 #============================================================================== data_compound_5b _database_code_CSD 160083 #data_014 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C74 H66 Cl F6 P5 Pt2 S2 Sn' _chemical_formula_weight 1832.56 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' 'F' 'F' 0.0171 0.0103 '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' 'Cl' 'Cl' 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Sn' 'Sn' -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Pt' 'Pt' -1.7033 8.3905 '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)/c' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 20.0451(2) _cell_length_b 19.7353(1) _cell_length_c 17.9958(1) _cell_angle_alpha 90.00 _cell_angle_beta 90.440(1) _cell_angle_gamma 90.00 _cell_volume 7118.86(9) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 8192 _cell_measurement_theta_min 2.06 _cell_measurement_theta_max 25.0 _exptl_crystal_description 'rectangular shape, cut' _exptl_crystal_colour yellow _exptl_crystal_size_max 0.28 _exptl_crystal_size_mid 0.24 _exptl_crystal_size_min 0.14 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.710 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3576 _exptl_absorpt_coefficient_mu 4.535 _exptl_absorpt_correction_type 'sadabs (Sheldrick, 1996)' _exptl_absorpt_correction_T_min 0.3456 _exptl_absorpt_correction_T_max 0.5269 _exptl_absorpt_process_details empirical _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(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 '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 34261 _diffrn_reflns_av_R_equivalents 0.0318 _diffrn_reflns_av_sigmaI/netI 0.0329 _diffrn_reflns_limit_h_min -23 _diffrn_reflns_limit_h_max 23 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 1.53 _diffrn_reflns_theta_max 25.00 _reflns_number_total 12337 _reflns_number_gt 9672 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker AXS, SMART' _computing_cell_refinement 'Bruker AXS, SAINT' _computing_data_reduction 'Bruker AXS, SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker AXS, SHELXTL' _computing_publication_material 'Bruker AXS, SHELXTL' _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^)+(0.0318P)^2^+57.6025P] 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 12337 _refine_ls_number_parameters 813 _refine_ls_number_restraints 393 _refine_ls_R_factor_all 0.0687 _refine_ls_R_factor_gt 0.0503 _refine_ls_wR_factor_ref 0.1139 _refine_ls_wR_factor_gt 0.1045 _refine_ls_goodness_of_fit_ref 1.070 _refine_ls_restrained_S_all 1.114 _refine_ls_shift/su_max 0.005 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Pt1 Pt 0.336499(14) 0.561703(16) 0.249419(16) 0.03393(10) Uani 1 1 d . . . Pt2 Pt 0.168373(15) 0.563860(16) 0.241745(16) 0.03432(10) Uani 1 1 d . . . S1 S 0.25490(10) 0.58987(12) 0.15820(12) 0.0437(5) Uani 1 1 d . A . S2 S 0.25127(11) 0.60646(13) 0.32371(13) 0.0485(6) Uani 1 1 d . A . P1 P 0.40520(11) 0.52219(13) 0.15559(12) 0.0444(5) Uani 1 1 d . A . P2 P 0.40311(11) 0.54301(12) 0.35203(12) 0.0391(5) Uani 1 1 d . A . P3 P 0.09818(11) 0.53658(12) 0.14519(12) 0.0383(5) Uani 1 1 d . A . P4 P 0.09896(11) 0.53612(13) 0.33984(12) 0.0433(5) Uani 1 1 d . A . Sn1 Sn 0.26372(15) 0.70486(15) 0.2329(2) 0.0457(6) Uani 0.60 1 d PD A 1 Cl1 Cl 0.2711(3) 0.7795(3) 0.3441(3) 0.0810(14) Uiso 0.60 1 d PD A 1 C1 C 0.3509(7) 0.7480(10) 0.1822(9) 0.0810(14) Uiso 0.60 1 d PD A 1 H1A H 0.3423 0.7945 0.1696 0.122 Uiso 1 1 calc R A 1 H1B H 0.3614 0.7231 0.1380 0.122 Uiso 1 1 calc R A 1 H1C H 0.3878 0.7457 0.2164 0.122 Uiso 1 1 calc R A 1 C2 C 0.1786(8) 0.7548(9) 0.1852(10) 0.0810(14) Uiso 0.60 1 d PD A 1 H2AC H 0.1804 0.8023 0.1968 0.122 Uiso 1 1 calc R A 1 H2BC H 0.1385 0.7357 0.2053 0.122 Uiso 1 1 calc R A 1 H2CC H 0.1786 0.7489 0.1323 0.122 Uiso 1 1 calc R A 1 Sn1' Sn 0.2364(5) 0.7089(4) 0.2629(5) 0.102(2) Uiso 0.15 1 d PD A 2 Cl1' Cl 0.3022(13) 0.7618(14) 0.3645(12) 0.102(2) Uiso 0.15 1 d PD A 2 C1' C 0.1410(11) 0.745(3) 0.306(3) 0.102(2) Uiso 0.15 1 d PD A 2 C2' C 0.261(3) 0.788(3) 0.1818(19) 0.102(2) Uiso 0.15 1 d PD A 2 Sn1" Sn 0.2546(5) 0.7076(5) 0.2270(6) 0.0578(18) Uiso 0.25 1 d PD A 3 Cl1" Cl 0.2469(5) 0.7975(5) 0.3190(6) 0.0578(18) Uiso 0.25 1 d PD A 3 C1" C 0.2001(16) 0.7665(15) 0.1398(12) 0.0578(18) Uiso 0.25 1 d PD A 3 C2" C 0.3585(10) 0.7349(17) 0.1958(16) 0.0578(18) Uiso 0.25 1 d PD A 3 C1A C 0.3638(5) 0.4551(6) 0.1035(6) 0.060(3) Uani 1 1 d . . . C2A C 0.3764(6) 0.4436(7) 0.0273(7) 0.086(4) Uani 1 1 d . A . H2A H 0.4060 0.4718 0.0026 0.103 Uiso 1 1 calc R . . C3A C 0.3463(7) 0.3925(9) -0.0107(8) 0.110(6) Uani 1 1 d . . . H3A H 0.3549 0.3867 -0.0610 0.131 Uiso 1 1 calc R A . C4A C 0.3043(7) 0.3503(8) 0.0241(9) 0.100(5) Uani 1 1 d . A . H4A H 0.2837 0.3157 -0.0026 0.120 Uiso 1 1 calc R . . C5A C 0.2912(6) 0.3577(6) 0.0991(8) 0.082(4) Uani 1 1 d . . . H5A H 0.2630 0.3274 0.1230 0.099 Uiso 1 1 calc R A . C6A C 0.3208(5) 0.4114(5) 0.1388(6) 0.063(3) Uani 1 1 d . A . H6A H 0.3113 0.4175 0.1889 0.076 Uiso 1 1 calc R . . C1B C 0.4214(5) 0.5889(6) 0.0873(5) 0.058(3) Uani 1 1 d . . . C2B C 0.4784(6) 0.6229(6) 0.0785(6) 0.069(3) Uani 1 1 d . A . H2B H 0.5150 0.6097 0.1072 0.082 Uiso 1 1 calc R . . C3B C 0.4869(7) 0.6769(6) 0.0294(7) 0.078(3) Uani 1 1 d . . . H3B H 0.5285 0.6973 0.0253 0.094 Uiso 1 1 calc R A . C4B C 0.4369(8) 0.6989(8) -0.0107(8) 0.102(5) Uani 1 1 d . A . H4B H 0.4405 0.7385 -0.0384 0.122 Uiso 1 1 calc R . . C5B C 0.3766(8) 0.6607(9) -0.0111(8) 0.122(7) Uani 1 1 d . . . H5B H 0.3418 0.6723 -0.0432 0.146 Uiso 1 1 calc R A . C6B C 0.3700(6) 0.6042(8) 0.0384(6) 0.089(4) Uani 1 1 d . A . H6B H 0.3315 0.5780 0.0375 0.107 Uiso 1 1 calc R . . C1C C 0.4876(4) 0.4861(5) 0.1784(5) 0.047(2) Uani 1 1 d . . . C2C C 0.5006(5) 0.4172(6) 0.1649(6) 0.063(3) Uani 1 1 d . A . H2C H 0.4676 0.3894 0.1448 0.075 Uiso 1 1 calc R . . C3C C 0.5634(6) 0.3914(6) 0.1821(7) 0.072(3) Uani 1 1 d . . . H3C H 0.5718 0.3456 0.1746 0.086 Uiso 1 1 calc R A . C4C C 0.6126(5) 0.4316(7) 0.2096(6) 0.072(3) Uani 1 1 d . A . H4C H 0.6545 0.4132 0.2195 0.086 Uiso 1 1 calc R . . C5C C 0.6014(5) 0.4988(7) 0.2229(6) 0.072(3) Uani 1 1 d . . . H5C H 0.6354 0.5261 0.2414 0.087 Uiso 1 1 calc R A . C6C C 0.5377(5) 0.5263(6) 0.2083(5) 0.058(3) Uani 1 1 d . A . H6C H 0.5293 0.5717 0.2187 0.069 Uiso 1 1 calc R . . C1D C 0.3608(4) 0.5535(5) 0.4419(5) 0.049(2) Uani 1 1 d . . . C2D C 0.3458(5) 0.4992(7) 0.4869(5) 0.070(3) Uani 1 1 d . A . H2D H 0.3563 0.4552 0.4725 0.084 Uiso 1 1 calc R . . C3D C 0.3138(7) 0.5118(9) 0.5563(7) 0.096(5) Uani 1 1 d . . . H3D H 0.3053 0.4758 0.5882 0.115 Uiso 1 1 calc R A . C4D C 0.2960(7) 0.5749(11) 0.5760(8) 0.107(6) Uani 1 1 d . A . H4D H 0.2742 0.5822 0.6207 0.128 Uiso 1 1 calc R . . C5D C 0.3099(6) 0.6285(8) 0.5303(7) 0.090(4) Uani 1 1 d . . . H5D H 0.2966 0.6718 0.5440 0.108 Uiso 1 1 calc R A . C6D C 0.3435(5) 0.6191(6) 0.4634(6) 0.064(3) Uani 1 1 d . A . H6D H 0.3542 0.6560 0.4336 0.077 Uiso 1 1 calc R . . C1E C 0.4713(4) 0.6043(5) 0.3626(5) 0.043(2) Uani 1 1 d . . . C2E C 0.4792(5) 0.6559(5) 0.3117(5) 0.055(2) Uani 1 1 d . A . H2E H 0.4509 0.6582 0.2705 0.066 Uiso 1 1 calc R . . C3E C 0.5283(5) 0.7043(6) 0.3209(6) 0.066(3) Uani 1 1 d . . . H3E H 0.5333 0.7383 0.2855 0.079 Uiso 1 1 calc R A . C4E C 0.5695(5) 0.7027(7) 0.3813(7) 0.076(3) Uani 1 1 d . A . H4E H 0.6025 0.7354 0.3873 0.092 Uiso 1 1 calc R . . C5E C 0.5617(5) 0.6516(6) 0.4343(6) 0.068(3) Uani 1 1 d . . . H5E H 0.5896 0.6502 0.4759 0.081 Uiso 1 1 calc R A . C6E C 0.5132(5) 0.6037(5) 0.4249(5) 0.058(3) Uani 1 1 d . A . H6E H 0.5080 0.5701 0.4607 0.070 Uiso 1 1 calc R . . C1F C 0.4352(5) 0.4566(4) 0.3542(5) 0.045(2) Uani 1 1 d . . . C2F C 0.5004(5) 0.4388(6) 0.3716(5) 0.056(3) Uani 1 1 d . A . H2F H 0.5316 0.4721 0.3831 0.067 Uiso 1 1 calc R . . C3F C 0.5192(6) 0.3704(7) 0.3720(6) 0.074(3) Uani 1 1 d . . . H3F H 0.5629 0.3582 0.3834 0.089 Uiso 1 1 calc R A . C4F C 0.4732(7) 0.3221(7) 0.3557(6) 0.079(4) Uani 1 1 d . A . H4F H 0.4857 0.2767 0.3572 0.095 Uiso 1 1 calc R . . C5F C 0.4090(7) 0.3385(6) 0.3372(7) 0.080(3) Uani 1 1 d . . . H5F H 0.3786 0.3048 0.3242 0.096 Uiso 1 1 calc R A . C6F C 0.3896(5) 0.4062(5) 0.3378(6) 0.059(3) Uani 1 1 d . A . H6F H 0.3455 0.4176 0.3271 0.071 Uiso 1 1 calc R . . C1G C 0.1379(4) 0.5395(5) 0.0536(5) 0.046(2) Uani 1 1 d . . . C2G C 0.1619(5) 0.4824(6) 0.0191(6) 0.070(3) Uani 1 1 d . A . H2G H 0.1560 0.4400 0.0408 0.084 Uiso 1 1 calc R . . C3G C 0.1954(7) 0.4882(8) -0.0492(7) 0.091(4) Uani 1 1 d . . . H3G H 0.2114 0.4494 -0.0723 0.109 Uiso 1 1 calc R A . C4G C 0.2047(6) 0.5489(9) -0.0814(6) 0.085(4) Uani 1 1 d . A . H4G H 0.2262 0.5522 -0.1269 0.102 Uiso 1 1 calc R . . C5G C 0.1824(6) 0.6050(8) -0.0465(7) 0.088(4) Uani 1 1 d . . . H5G H 0.1900 0.6472 -0.0676 0.106 Uiso 1 1 calc R A . C6G C 0.1479(5) 0.6009(6) 0.0209(5) 0.062(3) Uani 1 1 d . A . H6G H 0.1319 0.6401 0.0432 0.075 Uiso 1 1 calc R . . C1H C 0.0299(4) 0.5979(5) 0.1340(5) 0.044(2) Uani 1 1 d . . . C2H C -0.0137(5) 0.5970(5) 0.0734(5) 0.055(2) Uani 1 1 d . A . H2H H -0.0092 0.5634 0.0376 0.066 Uiso 1 1 calc R . . C3H C -0.0628(5) 0.6442(7) 0.0655(7) 0.073(3) Uani 1 1 d . . . H3H H -0.0914 0.6423 0.0246 0.088 Uiso 1 1 calc R A . C4H C -0.0704(5) 0.6947(6) 0.1173(7) 0.071(3) Uani 1 1 d . A . H4H H -0.1048 0.7260 0.1120 0.085 Uiso 1 1 calc R . . C5H C -0.0276(6) 0.6991(6) 0.1767(6) 0.070(3) Uani 1 1 d . . . H5H H -0.0320 0.7336 0.2115 0.084 Uiso 1 1 calc R A . C6H C 0.0230(5) 0.6506(5) 0.1842(5) 0.053(2) Uani 1 1 d . A . H6H H 0.0529 0.6539 0.2239 0.064 Uiso 1 1 calc R . . C1I C 0.0665(4) 0.4498(5) 0.1494(5) 0.047(2) Uani 1 1 d . . . C2I C 0.1120(5) 0.4000(5) 0.1689(5) 0.057(3) Uani 1 1 d . A . H2I H 0.1553 0.4121 0.1823 0.068 Uiso 1 1 calc R . . C3I C 0.0936(6) 0.3325(6) 0.1684(6) 0.068(3) Uani 1 1 d . . . H3I H 0.1245 0.2991 0.1809 0.082 Uiso 1 1 calc R A . C4I C 0.0293(7) 0.3153(6) 0.1493(6) 0.082(4) Uani 1 1 d . A . H4I H 0.0168 0.2699 0.1479 0.098 Uiso 1 1 calc R . . C5I C -0.0159(6) 0.3641(6) 0.1326(6) 0.077(4) Uani 1 1 d . . . H5I H -0.0595 0.3514 0.1211 0.092 Uiso 1 1 calc R A . C6I C 0.0004(5) 0.4319(5) 0.1322(5) 0.057(3) Uani 1 1 d . A . H6I H -0.0313 0.4648 0.1208 0.068 Uiso 1 1 calc R . . C1J C 0.1420(4) 0.4746(5) 0.4001(5) 0.050(2) Uani 1 1 d . . . C2J C 0.1788(6) 0.4240(6) 0.3674(6) 0.068(3) Uani 1 1 d . A . H2J H 0.1851 0.4243 0.3162 0.081 Uiso 1 1 calc R . . C3J C 0.2071(6) 0.3718(7) 0.4103(8) 0.083(4) Uani 1 1 d . . . H3J H 0.2306 0.3370 0.3876 0.100 Uiso 1 1 calc R A . C4J C 0.1996(6) 0.3728(7) 0.4867(7) 0.088(4) Uani 1 1 d . A . H4J H 0.2184 0.3387 0.5158 0.106 Uiso 1 1 calc R . . C5J C 0.1640(6) 0.4244(7) 0.5194(7) 0.083(4) Uani 1 1 d . . . H5J H 0.1594 0.4253 0.5708 0.100 Uiso 1 1 calc R A . C6J C 0.1350(5) 0.4748(6) 0.4768(5) 0.069(3) Uani 1 1 d . A . H6J H 0.1107 0.5090 0.4996 0.083 Uiso 1 1 calc R . . C1K C 0.0178(4) 0.4962(5) 0.3218(5) 0.046(2) Uani 1 1 d . . . C2K C 0.0097(5) 0.4272(6) 0.3300(6) 0.064(3) Uani 1 1 d . A . H2K H 0.0457 0.4003 0.3442 0.077 Uiso 1 1 calc R . . C3K C -0.0527(6) 0.3978(7) 0.3169(7) 0.081(4) Uani 1 1 d . . . H3K H -0.0586 0.3514 0.3235 0.098 Uiso 1 1 calc R A . C4K C -0.1057(6) 0.4377(7) 0.2942(7) 0.083(4) Uani 1 1 d . A . H4K H -0.1471 0.4177 0.2856 0.100 Uiso 1 1 calc R . . C5K C -0.0985(5) 0.5053(7) 0.2841(6) 0.070(3) Uani 1 1 d . . . H5K H -0.1345 0.5315 0.2684 0.084 Uiso 1 1 calc R A . C6K C -0.0362(5) 0.5354(5) 0.2977(5) 0.057(3) Uani 1 1 d . A . H6K H -0.0308 0.5818 0.2906 0.069 Uiso 1 1 calc R . . C1L C 0.0769(5) 0.6061(5) 0.4027(5) 0.052(2) Uani 1 1 d . . . C2L C 0.0202(6) 0.6084(6) 0.4438(6) 0.079(4) Uani 1 1 d . A . H2L H -0.0108 0.5736 0.4389 0.095 Uiso 1 1 calc R . . C3L C 0.0073(7) 0.6608(8) 0.4923(7) 0.093(4) Uani 1 1 d . . . H3L H -0.0326 0.6612 0.5185 0.112 Uiso 1 1 calc R A . C4L C 0.0504(6) 0.7101(7) 0.5023(6) 0.080(4) Uani 1 1 d . A . H4L H 0.0429 0.7429 0.5383 0.095 Uiso 1 1 calc R . . C5L C 0.1039(7) 0.7131(7) 0.4614(10) 0.124(7) Uani 1 1 d . . . H5L H 0.1344 0.7480 0.4685 0.149 Uiso 1 1 calc R A . C6L C 0.1158(6) 0.6635(6) 0.4065(8) 0.092(4) Uani 1 1 d . A . H6L H 0.1502 0.6696 0.3727 0.110 Uiso 1 1 calc R . . P5 P -0.2524(2) 0.6751(2) 0.2446(2) 0.1057(14) Uani 1 1 d D . . F1 F -0.1784(6) 0.6868(8) 0.2621(9) 0.162(3) Uiso 0.55 1 d PD B . F2 F -0.2406(8) 0.5989(6) 0.2211(11) 0.162(3) Uiso 0.55 1 d PD B . F3 F -0.3296(6) 0.6638(8) 0.2196(9) 0.162(3) Uiso 0.55 1 d PD B . F4 F -0.2702(8) 0.7520(6) 0.2578(10) 0.162(3) Uiso 0.55 1 d PD B . F5 F -0.2706(8) 0.6554(10) 0.3244(7) 0.162(3) Uiso 0.55 1 d PD B . F6 F -0.2388(8) 0.6953(10) 0.1580(6) 0.162(3) Uiso 0.55 1 d PD B . F1A F -0.2696(10) 0.6031(8) 0.2812(12) 0.168(4) Uiso 0.45 1 d PD B 2 F2A F -0.1772(6) 0.6639(10) 0.2807(11) 0.168(4) Uiso 0.45 1 d PD B 2 F3A F -0.2280(10) 0.7466(7) 0.2193(12) 0.168(4) Uiso 0.45 1 d PD B 2 F4A F -0.3233(6) 0.6854(10) 0.2178(11) 0.168(4) Uiso 0.45 1 d PD B 2 F5A F -0.2278(9) 0.6400(11) 0.1736(9) 0.168(4) Uiso 0.45 1 d PD B 2 F6A F -0.2698(10) 0.7075(11) 0.3249(8) 0.168(4) Uiso 0.45 1 d PD 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 Pt1 0.02936(16) 0.03919(19) 0.03321(17) -0.00051(14) -0.00298(12) 0.00000(13) Pt2 0.03125(17) 0.04011(19) 0.03155(16) -0.00183(14) -0.00334(12) -0.00123(14) S1 0.0327(11) 0.0599(14) 0.0386(11) 0.0100(10) -0.0042(9) -0.0044(10) S2 0.0336(11) 0.0675(16) 0.0442(12) -0.0215(11) -0.0078(9) 0.0056(10) P1 0.0351(12) 0.0616(15) 0.0367(12) -0.0025(11) 0.0041(10) 0.0002(11) P2 0.0333(11) 0.0493(13) 0.0348(11) -0.0003(10) -0.0047(9) 0.0044(10) P3 0.0348(11) 0.0490(13) 0.0312(11) 0.0014(9) -0.0042(9) -0.0053(10) P4 0.0402(12) 0.0544(14) 0.0354(11) -0.0034(10) 0.0017(10) -0.0022(10) Sn1 0.0307(9) 0.0291(7) 0.0774(14) -0.0053(7) 0.0058(9) -0.0008(6) C1A 0.042(5) 0.085(8) 0.052(6) -0.019(5) -0.001(4) 0.005(5) C2A 0.076(8) 0.119(11) 0.062(7) -0.024(7) 0.012(6) -0.019(8) C3A 0.082(10) 0.160(15) 0.086(10) -0.069(10) 0.000(8) -0.024(10) C4A 0.076(9) 0.108(12) 0.116(12) -0.061(10) -0.023(9) 0.011(8) C5A 0.072(8) 0.069(8) 0.106(10) -0.017(7) -0.018(7) -0.004(6) C6A 0.055(6) 0.063(7) 0.073(7) -0.011(6) -0.001(5) -0.008(5) C1B 0.044(5) 0.083(7) 0.046(5) 0.009(5) 0.014(4) 0.012(5) C2B 0.063(7) 0.076(8) 0.067(7) 0.014(6) 0.008(6) -0.002(6) C3B 0.082(8) 0.079(8) 0.074(8) 0.016(7) 0.009(7) -0.014(7) C4B 0.118(12) 0.106(11) 0.083(10) 0.032(8) 0.047(9) 0.032(10) C5B 0.103(11) 0.183(17) 0.080(10) 0.065(11) 0.032(9) 0.061(12) C6B 0.061(7) 0.142(12) 0.064(7) 0.035(8) 0.021(6) 0.015(8) C1C 0.034(5) 0.069(6) 0.038(5) -0.002(4) 0.011(4) 0.000(4) C2C 0.056(6) 0.067(7) 0.066(7) 0.003(5) -0.001(5) 0.013(5) C3C 0.064(7) 0.069(8) 0.082(8) -0.006(6) -0.007(6) 0.016(6) C4C 0.044(6) 0.097(9) 0.074(7) -0.002(7) 0.000(5) 0.023(6) C5C 0.043(6) 0.104(10) 0.070(7) 0.001(7) 0.001(5) 0.003(6) C6C 0.049(6) 0.073(7) 0.050(6) -0.014(5) 0.013(5) 0.003(5) C1D 0.036(5) 0.077(7) 0.034(4) -0.001(5) -0.004(4) 0.000(5) C2D 0.062(7) 0.104(9) 0.044(6) 0.014(6) 0.002(5) -0.005(6) C3D 0.078(9) 0.152(15) 0.057(8) 0.028(9) 0.010(7) -0.025(9) C4D 0.089(10) 0.176(18) 0.057(8) -0.030(10) 0.024(7) -0.016(11) C5D 0.062(7) 0.138(13) 0.070(8) -0.054(9) 0.002(6) 0.001(8) C6D 0.056(6) 0.081(8) 0.055(6) -0.023(6) 0.003(5) 0.001(6) C1E 0.035(4) 0.054(6) 0.039(5) -0.007(4) -0.005(4) 0.002(4) C2E 0.052(6) 0.065(7) 0.048(5) -0.004(5) -0.001(5) -0.004(5) C3E 0.071(7) 0.068(7) 0.060(7) -0.005(5) 0.000(6) -0.010(6) C4E 0.054(6) 0.092(9) 0.083(8) -0.027(7) 0.012(6) -0.021(6) C5E 0.059(7) 0.081(8) 0.063(7) -0.007(6) -0.018(5) -0.010(6) C6E 0.058(6) 0.066(7) 0.050(6) -0.007(5) -0.011(5) -0.003(5) C1F 0.055(6) 0.046(5) 0.033(4) 0.007(4) -0.003(4) 0.000(4) C2F 0.048(5) 0.079(7) 0.041(5) 0.003(5) -0.006(4) 0.012(5) C3F 0.078(8) 0.084(9) 0.060(7) -0.004(6) -0.003(6) 0.040(7) C4F 0.108(10) 0.067(8) 0.062(7) 0.007(6) -0.007(7) 0.030(8) C5F 0.106(10) 0.062(8) 0.071(8) -0.003(6) 0.000(7) -0.013(7) C6F 0.055(6) 0.057(7) 0.064(7) 0.004(5) -0.007(5) 0.002(5) C1G 0.035(5) 0.068(6) 0.034(4) 0.002(4) -0.008(4) -0.006(4) C2G 0.072(7) 0.083(8) 0.055(6) -0.012(6) 0.011(6) -0.005(6) C3G 0.092(9) 0.116(12) 0.065(8) -0.022(8) 0.025(7) 0.003(8) C4G 0.063(7) 0.147(14) 0.045(6) 0.017(8) 0.010(5) 0.010(8) C5G 0.071(8) 0.124(12) 0.069(8) 0.042(8) 0.011(7) 0.007(8) C6G 0.057(6) 0.079(8) 0.052(6) 0.019(5) 0.012(5) 0.006(5) C1H 0.037(5) 0.052(5) 0.042(5) 0.003(4) 0.000(4) -0.007(4) C2H 0.046(5) 0.071(7) 0.049(5) 0.001(5) -0.014(4) -0.006(5) C3H 0.044(6) 0.096(9) 0.078(8) 0.015(7) -0.023(6) -0.003(6) C4H 0.047(6) 0.076(8) 0.091(9) 0.020(7) 0.005(6) 0.012(6) C5H 0.073(7) 0.081(8) 0.055(6) -0.002(6) 0.010(6) 0.008(6) C6H 0.052(6) 0.059(6) 0.049(5) 0.000(5) 0.008(5) 0.005(5) C1I 0.048(5) 0.055(6) 0.037(5) -0.001(4) 0.000(4) -0.012(4) C2I 0.058(6) 0.048(6) 0.063(6) 0.002(5) -0.021(5) -0.002(5) C3I 0.086(8) 0.055(7) 0.063(7) -0.001(5) -0.013(6) 0.000(6) C4I 0.118(11) 0.063(8) 0.064(7) 0.006(6) -0.009(7) -0.035(8) C5I 0.078(8) 0.081(9) 0.072(8) 0.013(6) -0.024(6) -0.039(7) C6I 0.055(6) 0.061(6) 0.055(6) 0.007(5) -0.008(5) -0.019(5) C1J 0.043(5) 0.056(6) 0.050(5) -0.003(5) 0.000(4) -0.004(4) C2J 0.076(7) 0.076(8) 0.051(6) 0.007(5) 0.004(5) 0.004(6) C3J 0.084(9) 0.075(8) 0.091(10) 0.012(7) 0.002(7) 0.009(7) C4J 0.074(8) 0.109(11) 0.081(9) 0.045(8) -0.015(7) 0.000(8) C5J 0.082(8) 0.114(11) 0.054(7) 0.021(7) -0.002(6) 0.022(8) C6J 0.064(7) 0.100(9) 0.043(6) 0.006(6) 0.000(5) 0.020(6) C1K 0.046(5) 0.052(6) 0.040(5) 0.004(4) 0.001(4) -0.009(4) C2K 0.053(6) 0.069(7) 0.070(7) 0.011(6) -0.005(5) -0.003(5) C3K 0.072(8) 0.073(8) 0.099(10) 0.010(7) -0.002(7) -0.031(7) C4K 0.060(7) 0.086(9) 0.104(10) -0.002(8) 0.005(7) -0.036(7) C5K 0.040(5) 0.100(9) 0.069(7) 0.008(6) 0.000(5) -0.010(6) C6K 0.054(6) 0.062(6) 0.055(6) 0.003(5) 0.006(5) -0.007(5) C1L 0.051(5) 0.058(6) 0.046(5) -0.012(4) 0.014(4) -0.004(5) C2L 0.067(7) 0.097(9) 0.075(8) -0.027(7) 0.030(6) -0.022(7) C3L 0.073(8) 0.131(12) 0.076(8) -0.048(8) 0.032(7) 0.003(8) C4L 0.084(9) 0.087(9) 0.068(8) -0.027(7) 0.031(7) 0.011(7) C5L 0.086(10) 0.094(11) 0.192(17) -0.084(11) 0.046(11) -0.016(8) C6L 0.062(7) 0.081(9) 0.132(12) -0.046(8) 0.033(8) -0.006(6) P5 0.094(3) 0.084(3) 0.139(4) -0.015(3) 0.044(3) -0.003(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 Pt1 P2 2.300(2) . ? Pt1 P1 2.322(2) . ? Pt1 S2 2.350(2) . ? Pt1 S1 2.374(2) . ? Pt1 Sn1 3.193(3) . ? Pt2 P3 2.292(2) . ? Pt2 P4 2.322(2) . ? Pt2 S1 2.361(2) . ? Pt2 S2 2.368(2) . ? Pt2 Sn1' 3.192(9) . ? S1 Sn1" 2.632(10) . ? S1 Sn1 2.643(4) . ? S2 Sn1' 2.316(9) . ? S2 Sn1 2.552(5) . ? S2 Sn1" 2.649(12) . ? P1 C1A 1.819(10) . ? P1 C1B 1.831(10) . ? P1 C1C 1.843(9) . ? P2 C1F 1.824(9) . ? P2 C1E 1.834(9) . ? P2 C1D 1.844(9) . ? P3 C1I 1.829(9) . ? P3 C1G 1.836(9) . ? P3 C1H 1.837(9) . ? P4 C1K 1.835(9) . ? P4 C1J 1.838(10) . ? P4 C1L 1.842(9) . ? Sn1 C2 2.144(13) . ? Sn1 C1 2.153(13) . ? Sn1 Cl1 2.489(6) . ? Sn1' C1' 2.191(19) . ? Sn1' C2' 2.194(19) . ? Sn1' Cl1' 2.477(16) . ? Sn1" C2" 2.227(17) . ? Sn1" C1" 2.231(17) . ? Sn1" Cl1" 2.433(12) . ? C1A C6A 1.378(14) . ? C1A C2A 1.414(14) . ? C2A C3A 1.358(17) . ? C3A C4A 1.34(2) . ? C4A C5A 1.385(18) . ? C5A C6A 1.409(15) . ? C1B C2B 1.336(14) . ? C1B C6B 1.383(15) . ? C2B C3B 1.395(15) . ? C3B C4B 1.306(18) . ? C4B C5B 1.42(2) . ? C5B C6B 1.434(18) . ? C1C C6C 1.385(13) . ? C1C C2C 1.405(14) . ? C2C C3C 1.391(14) . ? C3C C4C 1.358(15) . ? C4C C5C 1.366(16) . ? C5C C6C 1.410(14) . ? C1D C2D 1.379(14) . ? C1D C6D 1.394(14) . ? C2D C3D 1.429(16) . ? C3D C4D 1.34(2) . ? C4D C5D 1.37(2) . ? C5D C6D 1.397(15) . ? C1E C2E 1.381(13) . ? C1E C6E 1.396(12) . ? C2E C3E 1.381(14) . ? C3E C4E 1.360(15) . ? C4E C5E 1.399(16) . ? C5E C6E 1.366(14) . ? C1F C6F 1.382(13) . ? C1F C2F 1.387(12) . ? C2F C3F 1.400(15) . ? C3F C4F 1.357(17) . ? C4F C5F 1.367(17) . ? C5F C6F 1.391(15) . ? C1G C6G 1.363(13) . ? C1G C2G 1.377(14) . ? C2G C3G 1.410(15) . ? C3G C4G 1.345(18) . ? C4G C5G 1.350(18) . ? C5G C6G 1.403(15) . ? C1H C6H 1.385(12) . ? C1H C2H 1.391(12) . ? C2H C3H 1.362(14) . ? C3H C4H 1.374(16) . ? C4H C5H 1.369(15) . ? C5H C6H 1.401(14) . ? C1I C2I 1.385(13) . ? C1I C6I 1.402(12) . ? C2I C3I 1.381(14) . ? C3I C4I 1.375(16) . ? C4I C5I 1.355(17) . ? C5I C6I 1.378(15) . ? C1J C2J 1.377(14) . ? C1J C6J 1.389(13) . ? C2J C3J 1.403(15) . ? C3J C4J 1.385(17) . ? C4J C5J 1.379(18) . ? C5J C6J 1.381(15) . ? C1K C2K 1.379(13) . ? C1K C6K 1.397(13) . ? C2K C3K 1.397(14) . ? C3K C4K 1.382(17) . ? C4K C5K 1.354(16) . ? C5K C6K 1.404(14) . ? C1L C2L 1.362(13) . ? C1L C6L 1.376(14) . ? C2L C3L 1.379(15) . ? C3L C4L 1.313(17) . ? C4L C5L 1.307(16) . ? C5L C6L 1.411(16) . ? P5 F4A 1.509(11) . ? P5 F1 1.532(11) . ? P5 F5 1.534(10) . ? P5 F5A 1.538(11) . ? P5 F3A 1.562(11) . ? P5 F4 1.577(10) . ? P5 F2 1.581(10) . ? P5 F1A 1.605(11) . ? P5 F6A 1.621(11) . ? P5 F3 1.623(10) . ? P5 F6 1.632(10) . ? P5 F2A 1.653(11) . ? F1 F2A 0.56(3) . ? F1 F3A 1.72(2) . ? F2 F5A 1.21(2) . ? F2 F1A 1.23(2) . ? F4 F3A 1.10(2) . ? F4 F6A 1.49(2) . ? F5 F6A 1.03(2) . ? F5 F1A 1.29(2) . ? F6 F5A 1.15(2) . ? F6 F3A 1.51(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 P2 Pt1 P1 100.72(8) . . ? P2 Pt1 S2 91.35(8) . . ? P1 Pt1 S2 167.92(8) . . ? P2 Pt1 S1 170.10(8) . . ? P1 Pt1 S1 89.15(8) . . ? S2 Pt1 S1 78.78(8) . . ? P2 Pt1 Sn1 118.60(9) . . ? P1 Pt1 Sn1 120.18(10) . . ? S2 Pt1 Sn1 52.16(10) . . ? S1 Pt1 Sn1 54.31(9) . . ? P3 Pt2 P4 98.81(8) . . ? P3 Pt2 S1 91.03(7) . . ? P4 Pt2 S1 169.47(8) . . ? P3 Pt2 S2 168.43(8) . . ? P4 Pt2 S2 91.83(8) . . ? S1 Pt2 S2 78.69(8) . . ? P3 Pt2 Sn1' 124.09(18) . . ? P4 Pt2 Sn1' 112.25(17) . . ? S1 Pt2 Sn1' 64.26(17) . . ? S2 Pt2 Sn1' 46.37(19) . . ? Pt2 S1 Pt1 90.82(7) . . ? Pt2 S1 Sn1" 83.6(3) . . ? Pt1 S1 Sn1" 83.4(2) . . ? Pt2 S1 Sn1 84.80(11) . . ? Pt1 S1 Sn1 78.84(10) . . ? Sn1" S1 Sn1 4.7(3) . . ? Sn1' S2 Pt1 98.7(2) . . ? Sn1' S2 Pt2 85.9(2) . . ? Pt1 S2 Pt2 91.26(7) . . ? Sn1' S2 Sn1 17.5(2) . . ? Pt1 S2 Sn1 81.18(10) . . ? Pt2 S2 Sn1 86.72(11) . . ? Sn1' S2 Sn1" 15.5(3) . . ? Pt1 S2 Sn1" 83.5(2) . . ? Pt2 S2 Sn1" 83.1(2) . . ? Sn1 S2 Sn1" 4.3(3) . . ? C1A P1 C1B 105.1(5) . . ? C1A P1 C1C 103.8(5) . . ? C1B P1 C1C 105.3(4) . . ? C1A P1 Pt1 110.4(3) . . ? C1B P1 Pt1 110.8(3) . . ? C1C P1 Pt1 120.2(3) . . ? C1F P2 C1E 110.6(4) . . ? C1F P2 C1D 104.6(4) . . ? C1E P2 C1D 100.5(4) . . ? C1F P2 Pt1 111.7(3) . . ? C1E P2 Pt1 113.9(3) . . ? C1D P2 Pt1 114.7(3) . . ? C1I P3 C1G 102.7(4) . . ? C1I P3 C1H 111.3(4) . . ? C1G P3 C1H 102.0(4) . . ? C1I P3 Pt2 113.6(3) . . ? C1G P3 Pt2 113.9(3) . . ? C1H P3 Pt2 112.4(3) . . ? C1K P4 C1J 103.4(4) . . ? C1K P4 C1L 102.4(4) . . ? C1J P4 C1L 104.3(4) . . ? C1K P4 Pt2 120.2(3) . . ? C1J P4 Pt2 108.8(3) . . ? C1L P4 Pt2 116.0(3) . . ? C2 Sn1 C1 107.1(7) . . ? C2 Sn1 Cl1 95.3(5) . . ? C1 Sn1 Cl1 93.6(5) . . ? C2 Sn1 S2 121.6(6) . . ? C1 Sn1 S2 131.0(6) . . ? Cl1 Sn1 S2 86.6(2) . . ? C2 Sn1 S1 98.1(5) . . ? C1 Sn1 S1 100.1(5) . . ? Cl1 Sn1 S1 157.0(2) . . ? S2 Sn1 S1 70.47(10) . . ? C2 Sn1 Pt1 143.7(5) . . ? C1 Sn1 Pt1 91.0(5) . . ? Cl1 Sn1 Pt1 115.1(2) . . ? S2 Sn1 Pt1 46.66(7) . . ? S1 Sn1 Pt1 46.86(7) . . ? C1' Sn1' C2' 101.9(13) . . ? C1' Sn1' S2 103(2) . . ? C2' Sn1' S2 155(2) . . ? C1' Sn1' Cl1' 93.5(9) . . ? C2' Sn1' Cl1' 94.0(9) . . ? S2 Sn1' Cl1' 87.3(7) . . ? C1' Sn1' Pt2 87.8(17) . . ? C2' Sn1' Pt2 131.0(12) . . ? S2 Sn1' Pt2 47.73(16) . . ? Cl1' Sn1' Pt2 133.7(7) . . ? C2" Sn1" C1" 98.6(10) . . ? C2" Sn1" Cl1" 93.4(7) . . ? C1" Sn1" Cl1" 93.7(7) . . ? C2" Sn1" S1 95.2(9) . . ? C1" Sn1" S1 97.6(8) . . ? Cl1" Sn1" S1 164.6(6) . . ? C2" Sn1" S2 112.1(10) . . ? C1" Sn1" S2 147.1(10) . . ? Cl1" Sn1" S2 95.8(5) . . ? S1 Sn1" S2 69.2(3) . . ? C6A C1A C2A 117.6(10) . . ? C6A C1A P1 120.1(8) . . ? C2A C1A P1 122.2(9) . . ? C3A C2A C1A 121.7(13) . . ? C4A C3A C2A 120.3(13) . . ? C3A C4A C5A 120.9(13) . . ? C4A C5A C6A 119.5(13) . . ? C1A C6A C5A 120.0(11) . . ? C2B C1B C6B 116.6(10) . . ? C2B C1B P1 126.6(8) . . ? C6B C1B P1 116.7(9) . . ? C1B C2B C3B 124.6(11) . . ? C4B C3B C2B 120.4(13) . . ? C3B C4B C5B 118.4(13) . . ? C4B C5B C6B 119.3(14) . . ? C1B C6B C5B 119.6(13) . . ? C6C C1C C2C 119.2(9) . . ? C6C C1C P1 120.7(8) . . ? C2C C1C P1 120.1(7) . . ? C3C C2C C1C 118.9(11) . . ? C4C C3C C2C 121.4(11) . . ? C3C C4C C5C 120.7(10) . . ? C4C C5C C6C 119.5(11) . . ? C1C C6C C5C 120.2(10) . . ? C2D C1D C6D 120.2(9) . . ? C2D C1D P2 122.1(8) . . ? C6D C1D P2 117.7(8) . . ? C1D C2D C3D 118.6(12) . . ? C4D C3D C2D 120.9(13) . . ? C3D C4D C5D 120.1(13) . . ? C4D C5D C6D 121.1(14) . . ? C1D C6D C5D 119.0(12) . . ? C2E C1E C6E 118.0(9) . . ? C2E C1E P2 120.4(7) . . ? C6E C1E P2 121.5(7) . . ? C1E C2E C3E 121.0(9) . . ? C4E C3E C2E 120.5(11) . . ? C3E C4E C5E 119.5(11) . . ? C6E C5E C4E 119.8(10) . . ? C5E C6E C1E 121.2(10) . . ? C6F C1F C2F 119.2(9) . . ? C6F C1F P2 115.8(7) . . ? C2F C1F P2 125.0(8) . . ? C1F C2F C3F 119.9(11) . . ? C4F C3F C2F 119.6(11) . . ? C3F C4F C5F 121.6(12) . . ? C4F C5F C6F 119.2(12) . . ? C1F C6F C5F 120.5(10) . . ? C6G C1G C2G 118.7(9) . . ? C6G C1G P3 118.9(8) . . ? C2G C1G P3 122.3(8) . . ? C1G C2G C3G 119.8(12) . . ? C4G C3G C2G 121.1(12) . . ? C3G C4G C5G 118.8(11) . . ? C4G C5G C6G 121.5(12) . . ? C1G C6G C5G 120.0(11) . . ? C6H C1H C2H 117.1(9) . . ? C6H C1H P3 120.0(7) . . ? C2H C1H P3 122.7(7) . . ? C3H C2H C1H 121.4(10) . . ? C2H C3H C4H 120.7(10) . . ? C5H C4H C3H 120.2(10) . . ? C4H C5H C6H 118.8(11) . . ? C1H C6H C5H 121.7(10) . . ? C2I C1I C6I 119.8(9) . . ? C2I C1I P3 116.5(7) . . ? C6I C1I P3 123.7(8) . . ? C3I C2I C1I 120.5(10) . . ? C4I C3I C2I 119.3(11) . . ? C5I C4I C3I 120.3(11) . . ? C4I C5I C6I 122.2(11) . . ? C5I C6I C1I 117.8(10) . . ? C2J C1J C6J 119.0(10) . . ? C2J C1J P4 118.6(7) . . ? C6J C1J P4 122.2(8) . . ? C1J C2J C3J 120.9(10) . . ? C4J C3J C2J 119.3(12) . . ? C5J C4J C3J 119.6(12) . . ? C4J C5J C6J 120.8(11) . . ? C5J C6J C1J 120.3(11) . . ? C2K C1K C6K 119.2(9) . . ? C2K C1K P4 120.7(8) . . ? C6K C1K P4 120.0(7) . . ? C1K C2K C3K 119.9(11) . . ? C4K C3K C2K 119.9(11) . . ? C5K C4K C3K 121.2(11) . . ? C4K C5K C6K 119.3(11) . . ? C1K C6K C5K 120.4(10) . . ? C2L C1L C6L 114.9(9) . . ? C2L C1L P4 124.3(8) . . ? C6L C1L P4 120.6(7) . . ? C1L C2L C3L 122.0(11) . . ? C4L C3L C2L 121.0(11) . . ? C5L C4L C3L 119.9(11) . . ? C4L C5L C6L 120.4(13) . . ? C1L C6L C5L 120.4(11) . . ? F4A P5 F1 162.3(10) . . ? F4A P5 F5 95.9(11) . . ? F1 P5 F5 94.7(7) . . ? F4A P5 F5A 95.9(8) . . ? F1 P5 F5A 85.5(11) . . ? F5 P5 F5A 138.0(9) . . ? F4A P5 F3A 94.8(7) . . ? F1 P5 F3A 67.6(9) . . ? F5 P5 F3A 125.4(9) . . ? F5A P5 F3A 93.5(7) . . ? F4A P5 F4 72.9(10) . . ? F1 P5 F4 92.5(7) . . ? F5 P5 F4 92.7(7) . . ? F5A P5 F4 129.4(9) . . ? F3A P5 F4 41.2(8) . . ? F4A P5 F2 100.6(11) . . ? F1 P5 F2 92.9(7) . . ? F5 P5 F2 92.6(7) . . ? F5A P5 F2 45.6(8) . . ? F3A P5 F2 137.2(8) . . ? F4 P5 F2 172.1(8) . . ? F4A P5 F1A 92.6(7) . . ? F1 P5 F1A 105.0(10) . . ? F5 P5 F1A 48.5(8) . . ? F5A P5 F1A 90.7(7) . . ? F3A P5 F1A 171.0(9) . . ? F4 P5 F1A 137.8(8) . . ? F2 P5 F1A 45.5(8) . . ? F4A P5 F6A 91.4(7) . . ? F1 P5 F6A 88.4(11) . . ? F5 P5 F6A 37.9(8) . . ? F5A P5 F6A 172.2(9) . . ? F3A P5 F6A 88.5(7) . . ? F4 P5 F6A 55.6(8) . . ? F2 P5 F6A 130.3(8) . . ? F1A P5 F6A 86.2(7) . . ? F4A P5 F3 15.8(10) . . ? F1 P5 F3 175.8(8) . . ? F5 P5 F3 89.5(6) . . ? F5A P5 F3 91.2(11) . . ? F3A P5 F3 110.2(10) . . ? F4 P5 F3 87.6(6) . . ? F2 P5 F3 86.5(6) . . ? F1A P5 F3 77.6(10) . . ? F6A P5 F3 95.2(10) . . ? F4A P5 F6 80.0(11) . . ? F1 P5 F6 89.5(6) . . ? F5 P5 F6 175.8(8) . . ? F5A P5 F6 42.3(8) . . ? F3A P5 F6 56.4(8) . . ? F4 P5 F6 87.1(6) . . ? F2 P5 F6 87.2(6) . . ? F1A P5 F6 130.2(8) . . ? F6A P5 F6 142.5(8) . . ? F3 P5 F6 86.3(6) . . ? F4A P5 F2A 175.5(9) . . ? F1 P5 F2A 19.9(9) . . ? F5 P5 F2A 79.7(10) . . ? F5A P5 F2A 88.1(7) . . ? F3A P5 F2A 87.0(7) . . ? F4 P5 F2A 106.0(10) . . ? F2 P5 F2A 80.7(10) . . ? F1A P5 F2A 85.3(7) . . ? F6A P5 F2A 84.5(7) . . ? F3 P5 F2A 162.8(10) . . ? F6 P5 F2A 104.4(10) . . ? F2A F1 P5 92.2(18) . . ? F2A F1 F3A 147(2) . . ? P5 F1 F3A 57.0(6) . . ? F5A F2 F1A 132.8(11) . . ? F5A F2 P5 65.3(7) . . ? F1A F2 P5 68.2(7) . . ? F3A F4 F6A 116.9(15) . . ? F3A F4 P5 68.7(7) . . ? F6A F4 P5 63.7(6) . . ? F6A F5 F1A 143.5(13) . . ? F6A F5 P5 75.6(9) . . ? F1A F5 P5 68.6(7) . . ? F5A F6 F3A 115.6(13) . . ? F5A F6 P5 64.4(7) . . ? F3A F6 P5 59.4(6) . . ? F2 F1A F5 126.2(12) . . ? F2 F1A P5 66.2(7) . . ? F5 F1A P5 62.9(6) . . ? F1 F2A P5 67.9(14) . . ? F4 F3A F6 114.6(15) . . ? F4 F3A P5 70.1(8) . . ? F6 F3A P5 64.1(6) . . ? F4 F3A F1 103.2(13) . . ? F6 F3A F1 86.9(10) . . ? P5 F3A F1 55.4(6) . . ? F6 F5A F2 140.3(14) . . ? F6 F5A P5 73.2(8) . . ? F2 F5A P5 69.1(7) . . ? F5 F6A F4 125.5(12) . . ? F5 F6A P5 66.5(8) . . ? F4 F6A P5 60.7(6) . . ? _diffrn_measured_fraction_theta_max 0.983 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.983 _refine_diff_density_max 1.415 _refine_diff_density_min -1.175 _refine_diff_density_rms 0.122 #============================================================================== data_compound_8a _database_code_CSD 160084 #data_022 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C80.50 H67.50 Cl9.50 F6 O1.50 P5 Pt2 S2 Sn' _chemical_formula_weight 2237.46 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' 'F' 'F' 0.0171 0.0103 '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' 'Sn' 'Sn' -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Pt' 'Pt' -1.7033 8.3905 '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' 'O' 'O' 0.0106 0.0060 '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 13.6974(2) _cell_length_b 16.1453(1) _cell_length_c 21.8422(1) _cell_angle_alpha 108.994(1) _cell_angle_beta 91.992(1) _cell_angle_gamma 90.339(1) _cell_volume 4563.85(8) _cell_formula_units_Z 2 _cell_measurement_temperature 203(2) _cell_measurement_reflns_used 8192 _cell_measurement_theta_min 2.06 _cell_measurement_theta_max 25.0 _exptl_crystal_description 'rectangular shape, cut' _exptl_crystal_colour yellow _exptl_crystal_size_max 0.4 _exptl_crystal_size_mid 0.3 _exptl_crystal_size_min 0.30 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.628 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2182 _exptl_absorpt_coefficient_mu 3.795 _exptl_absorpt_correction_type 'sadabs (Sheldrick, 1996)' _exptl_absorpt_correction_T_min 0.3513 _exptl_absorpt_correction_T_max 0.4929 _exptl_absorpt_process_details empirical _exptl_special_details ; ? ; _diffrn_ambient_temperature 203(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 '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 23468 _diffrn_reflns_av_R_equivalents 0.0254 _diffrn_reflns_av_sigmaI/netI 0.0358 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_theta_min 1.75 _diffrn_reflns_theta_max 25.00 _reflns_number_total 15491 _reflns_number_gt 13967 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker AXS, SMART' _computing_cell_refinement 'Bruker AXS, SAINT' _computing_data_reduction 'Bruker AXS, SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker AXS, SHELXTL' _computing_publication_material 'Bruker AXS, SHELXTL' _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^)+(0.0735P)^2^+125.2489P] 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 15491 _refine_ls_number_parameters 844 _refine_ls_number_restraints 504 _refine_ls_R_factor_all 0.0778 _refine_ls_R_factor_gt 0.0697 _refine_ls_wR_factor_ref 0.1862 _refine_ls_wR_factor_gt 0.1797 _refine_ls_goodness_of_fit_ref 1.091 _refine_ls_restrained_S_all 1.210 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Pt1 Pt 0.30083(3) 0.61256(3) 0.23917(2) 0.01985(14) Uani 1 1 d . . . Pt2 Pt 0.11823(3) 0.74508(3) 0.26163(2) 0.01909(14) Uani 1 1 d . . . Sn1 Sn 0.05575(6) 0.55411(6) 0.22402(4) 0.0249(2) Uani 1 1 d . . . S1 S 0.1714(2) 0.62945(19) 0.17141(14) 0.0215(6) Uani 1 1 d . . . S2 S 0.1761(2) 0.6443(2) 0.31341(14) 0.0219(6) Uani 1 1 d . . . Cl1 Cl -0.0762(3) 0.5884(3) 0.29636(19) 0.0450(9) Uani 1 1 d . . . Cl2 Cl -0.0597(2) 0.5385(2) 0.13476(17) 0.0377(8) Uani 1 1 d . . . P1 P 0.3958(2) 0.5765(2) 0.14935(14) 0.0202(6) Uani 1 1 d . . . P2 P 0.4147(3) 0.6113(3) 0.31810(17) 0.0382(9) Uani 1 1 d . . . P3 P 0.0633(2) 0.8215(2) 0.19597(15) 0.0234(6) Uani 1 1 d . . . P4 P 0.0823(2) 0.8441(2) 0.36186(15) 0.0226(6) Uani 1 1 d . . . C1A C 0.4295(10) 0.6688(9) 0.1240(7) 0.031(3) Uani 1 1 d . . . C2A C 0.4995(11) 0.6584(10) 0.0763(7) 0.036(3) Uani 1 1 d . . . H2A H 0.5287 0.6045 0.0584 0.043 Uiso 1 1 calc R . . C3A C 0.5247(12) 0.7275(12) 0.0559(8) 0.048(4) Uani 1 1 d . . . H3A H 0.5687 0.7194 0.0231 0.058 Uiso 1 1 calc R . . C4A C 0.4852(13) 0.8083(12) 0.0839(11) 0.059(5) Uani 1 1 d . . . H4A H 0.5032 0.8553 0.0707 0.071 Uiso 1 1 calc R . . C5A C 0.4168(15) 0.8198(13) 0.1333(14) 0.080(8) Uani 1 1 d . . . H5A H 0.3910 0.8747 0.1534 0.096 Uiso 1 1 calc R . . C6A C 0.3895(12) 0.7509(10) 0.1509(10) 0.054(5) Uani 1 1 d . . . H6A H 0.3425 0.7584 0.1819 0.065 Uiso 1 1 calc R . . C1B C 0.5123(9) 0.5213(8) 0.1487(6) 0.023(3) Uani 1 1 d . . . C2B C 0.5915(10) 0.5677(10) 0.1839(7) 0.035(3) Uani 1 1 d . . . H2B H 0.5859 0.6272 0.2063 0.042 Uiso 1 1 calc R . . C3B C 0.6793(10) 0.5272(11) 0.1864(7) 0.039(3) Uani 1 1 d . . . H3B H 0.7323 0.5591 0.2107 0.047 Uiso 1 1 calc R . . C4B C 0.6879(12) 0.4411(12) 0.1532(9) 0.051(4) Uani 1 1 d . . . H4B H 0.7464 0.4135 0.1561 0.062 Uiso 1 1 calc R . . C5B C 0.6102(12) 0.3931(10) 0.1148(9) 0.048(4) Uani 1 1 d . . . H5B H 0.6179 0.3348 0.0900 0.057 Uiso 1 1 calc R . . C6B C 0.5227(11) 0.4329(9) 0.1142(8) 0.040(3) Uani 1 1 d . . . H6B H 0.4696 0.4006 0.0904 0.049 Uiso 1 1 calc R . . C1C C 0.3239(9) 0.5020(8) 0.0829(6) 0.024(3) Uani 1 1 d . . . C2C C 0.3114(10) 0.5133(11) 0.0230(7) 0.036(3) Uani 1 1 d . . . H2C H 0.3406 0.5610 0.0155 0.043 Uiso 1 1 calc R . . C3C C 0.2551(11) 0.4535(12) -0.0262(7) 0.049(4) Uani 1 1 d . . . H3C H 0.2475 0.4609 -0.0666 0.058 Uiso 1 1 calc R . . C4C C 0.2108(12) 0.3831(12) -0.0150(8) 0.053(5) Uani 1 1 d . . . H4C H 0.1740 0.3427 -0.0481 0.064 Uiso 1 1 calc R . . C5C C 0.2205(11) 0.3725(10) 0.0443(8) 0.044(4) Uani 1 1 d . . . H5C H 0.1885 0.3260 0.0518 0.052 Uiso 1 1 calc R . . C6C C 0.2781(10) 0.4306(9) 0.0939(7) 0.034(3) Uani 1 1 d . . . H6C H 0.2860 0.4221 0.1339 0.041 Uiso 1 1 calc R . . C1D C 0.5133(10) 0.6805(9) 0.3242(8) 0.066(5) Uiso 1 1 d G . . C2D C 0.6071(11) 0.6633(9) 0.3426(8) 0.083(7) Uiso 1 1 d G . . H2D H 0.6197 0.6108 0.3501 0.099 Uiso 1 1 calc R . . C3D C 0.6821(9) 0.7245(12) 0.3498(9) 0.098(8) Uiso 1 1 d G . . H3D H 0.7449 0.7130 0.3621 0.118 Uiso 1 1 calc R . . C4D C 0.6632(11) 0.8030(11) 0.3386(10) 0.118(10) Uiso 1 1 d G . . H4D H 0.7134 0.8439 0.3434 0.142 Uiso 1 1 calc R . . C5D C 0.5694(13) 0.8202(9) 0.3202(9) 0.107(9) Uiso 1 1 d G . . H5D H 0.5568 0.8727 0.3127 0.128 Uiso 1 1 calc R . . C6D C 0.4944(9) 0.7590(10) 0.3130(8) 0.070(6) Uiso 1 1 d G . . H6D H 0.4316 0.7705 0.3007 0.084 Uiso 1 1 calc R . . C1E C 0.4639(11) 0.5042(8) 0.3126(7) 0.061(5) Uiso 1 1 d G . . C2E C 0.5255(14) 0.4962(12) 0.3622(7) 0.130(12) Uiso 1 1 d G . . H2E H 0.5402 0.5449 0.3984 0.156 Uiso 1 1 calc R . . C3E C 0.5651(15) 0.4155(14) 0.3578(9) 0.163(16) Uiso 1 1 d G . . H3E H 0.6064 0.4102 0.3910 0.196 Uiso 1 1 calc R . . C4E C 0.5431(14) 0.3428(11) 0.3038(10) 0.118(10) Uiso 1 1 d G . . H4E H 0.5697 0.2888 0.3008 0.141 Uiso 1 1 calc R . . C5E C 0.4815(12) 0.3507(8) 0.2542(7) 0.077(6) Uiso 1 1 d G . . H5E H 0.4668 0.3021 0.2180 0.092 Uiso 1 1 calc R . . C6E C 0.4419(10) 0.4314(9) 0.2586(6) 0.060(5) Uiso 1 1 d G . . H6E H 0.4006 0.4368 0.2254 0.072 Uiso 1 1 calc R . . C1F C 0.3690(10) 0.6422(10) 0.4004(6) 0.034(3) Uani 1 1 d . . . C2F C 0.3780(11) 0.7260(11) 0.4420(7) 0.042(4) Uani 1 1 d . . . H2F H 0.4073 0.7694 0.4290 0.050 Uiso 1 1 calc R . . C3F C 0.3423(13) 0.7459(12) 0.5048(7) 0.049(4) Uani 1 1 d . . . H3F H 0.3492 0.8027 0.5336 0.059 Uiso 1 1 calc R . . C4F C 0.2988(12) 0.6841(13) 0.5233(8) 0.049(4) Uani 1 1 d . . . H4F H 0.2759 0.6979 0.5650 0.059 Uiso 1 1 calc R . . C5F C 0.2882(15) 0.6025(14) 0.4818(9) 0.061(5) Uani 1 1 d . . . H5F H 0.2568 0.5598 0.4945 0.074 Uiso 1 1 calc R . . C6F C 0.3241(13) 0.5807(11) 0.4190(8) 0.047(4) Uani 1 1 d . . . H6F H 0.3169 0.5237 0.3905 0.056 Uiso 1 1 calc R . . C1G C 0.1027(10) 0.9364(8) 0.2264(6) 0.028(3) Uani 1 1 d . . . C2G C 0.2018(10) 0.9515(10) 0.2439(7) 0.038(3) Uani 1 1 d . . . H2G H 0.2437 0.9049 0.2390 0.045 Uiso 1 1 calc R . . C3G C 0.2364(13) 1.0368(11) 0.2686(9) 0.050(4) Uani 1 1 d . . . H3G H 0.3017 1.0480 0.2821 0.060 Uiso 1 1 calc R . . C4G C 0.1745(17) 1.1061(12) 0.2733(10) 0.069(6) Uani 1 1 d . . . H4G H 0.1980 1.1636 0.2893 0.083 Uiso 1 1 calc R . . C5G C 0.0788(15) 1.0888(11) 0.2543(9) 0.056(5) Uani 1 1 d . . . H5G H 0.0380 1.1356 0.2571 0.067 Uiso 1 1 calc R . . C6G C 0.0398(13) 1.0057(10) 0.2312(8) 0.044(4) Uani 1 1 d . . . H6G H -0.0261 0.9958 0.2192 0.053 Uiso 1 1 calc R . . C1H C 0.1041(10) 0.7841(9) 0.1128(6) 0.031(3) Uani 1 1 d . . . C2H C 0.1700(13) 0.8275(13) 0.0901(8) 0.055(5) Uani 1 1 d . . . H2H H 0.1986 0.8791 0.1179 0.066 Uiso 1 1 calc R . . C3H C 0.1963(15) 0.7967(19) 0.0257(10) 0.081(7) Uani 1 1 d . . . H3H H 0.2403 0.8286 0.0103 0.097 Uiso 1 1 calc R . . C4H C 0.1570(16) 0.7191(18) -0.0149(9) 0.081(7) Uani 1 1 d . . . H4H H 0.1772 0.6966 -0.0573 0.097 Uiso 1 1 calc R . . C5H C 0.0880(14) 0.6748(12) 0.0069(8) 0.053(5) Uani 1 1 d . . . H5H H 0.0593 0.6236 -0.0213 0.064 Uiso 1 1 calc R . . C6H C 0.0606(12) 0.7057(10) 0.0708(7) 0.042(4) Uani 1 1 d . . . H6H H 0.0143 0.6754 0.0858 0.051 Uiso 1 1 calc R . . C1I C -0.0682(9) 0.8142(8) 0.1830(7) 0.029(3) Uani 1 1 d . . . C2I C -0.1149(12) 0.8559(11) 0.1447(8) 0.047(4) Uani 1 1 d . . . H2I H -0.0784 0.8872 0.1243 0.056 Uiso 1 1 calc R . . C3I C -0.2167(13) 0.8513(13) 0.1364(11) 0.064(5) Uani 1 1 d . . . H3I H -0.2482 0.8825 0.1126 0.076 Uiso 1 1 calc R . . C4I C -0.2701(13) 0.8004(13) 0.1635(10) 0.064(6) Uani 1 1 d . . . H4I H -0.3379 0.7980 0.1588 0.077 Uiso 1 1 calc R . . C5I C -0.2229(12) 0.7535(11) 0.1974(9) 0.053(4) Uani 1 1 d . . . H5I H -0.2581 0.7160 0.2133 0.064 Uiso 1 1 calc R . . C6I C -0.1232(10) 0.7621(9) 0.2079(7) 0.036(3) Uani 1 1 d . . . H6I H -0.0921 0.7318 0.2324 0.043 Uiso 1 1 calc R . . C1J C 0.0105(9) 0.9399(8) 0.3652(6) 0.025(3) Uani 1 1 d . . . C2J C 0.0465(13) 1.0248(9) 0.3936(7) 0.042(4) Uani 1 1 d . . . H2J H 0.1095 1.0353 0.4121 0.050 Uiso 1 1 calc R . . C3J C -0.0148(18) 1.0951(11) 0.3939(9) 0.064(6) Uani 1 1 d . . . H3J H 0.0087 1.1523 0.4128 0.076 Uiso 1 1 calc R . . C4J C -0.1067(15) 1.0813(14) 0.3674(9) 0.062(6) Uani 1 1 d . . . H4J H -0.1461 1.1288 0.3697 0.075 Uiso 1 1 calc R . . C5J C -0.1418(13) 0.9990(14) 0.3374(8) 0.054(5) Uani 1 1 d . . . H5J H -0.2040 0.9896 0.3178 0.065 Uiso 1 1 calc R . . C6J C -0.0838(10) 0.9297(10) 0.3365(7) 0.035(3) Uani 1 1 d . . . H6J H -0.1083 0.8732 0.3160 0.042 Uiso 1 1 calc R . . C1K C 0.1922(9) 0.8927(9) 0.4090(6) 0.030(3) Uani 1 1 d . . . C2K C 0.2789(10) 0.8979(9) 0.3787(7) 0.033(3) Uani 1 1 d . . . H2K H 0.2826 0.8701 0.3343 0.040 Uiso 1 1 calc R . . C3K C 0.3592(11) 0.9436(11) 0.4134(9) 0.049(4) Uani 1 1 d . . . H3K H 0.4156 0.9496 0.3926 0.059 Uiso 1 1 calc R . . C4K C 0.3539(12) 0.9806(12) 0.4801(9) 0.056(5) Uani 1 1 d . . . H4K H 0.4084 1.0099 0.5042 0.067 Uiso 1 1 calc R . . C5K C 0.2701(12) 0.9752(13) 0.5115(8) 0.056(5) Uani 1 1 d . . . H5K H 0.2681 1.0015 0.5562 0.067 Uiso 1 1 calc R . . C6K C 0.1892(10) 0.9310(10) 0.4769(7) 0.038(3) Uani 1 1 d . . . H6K H 0.1328 0.9264 0.4981 0.046 Uiso 1 1 calc R . . C1L C 0.0200(10) 0.7933(8) 0.4137(6) 0.028(3) Uani 1 1 d . . . C2L C 0.0732(11) 0.7429(9) 0.4432(6) 0.035(3) Uani 1 1 d . . . H2L H 0.1405 0.7393 0.4390 0.041 Uiso 1 1 calc R . . C3L C 0.0283(13) 0.6984(10) 0.4784(7) 0.042(4) Uani 1 1 d . . . H3L H 0.0656 0.6657 0.4983 0.050 Uiso 1 1 calc R . . C4L C -0.0694(16) 0.7012(12) 0.4847(9) 0.059(5) Uani 1 1 d . . . H4L H -0.0996 0.6693 0.5076 0.071 Uiso 1 1 calc R . . C5L C -0.1232(15) 0.7513(17) 0.4573(11) 0.078(7) Uani 1 1 d . . . H5L H -0.1906 0.7534 0.4614 0.094 Uiso 1 1 calc R . . C6L C -0.0783(12) 0.8001(13) 0.4226(9) 0.056(5) Uani 1 1 d . . . H6L H -0.1153 0.8365 0.4060 0.067 Uiso 1 1 calc R . . C1M C 0.0875(10) 0.4212(9) 0.2089(7) 0.033(3) Uani 1 1 d . . . C2M C 0.1710(11) 0.3968(10) 0.2346(8) 0.043(4) Uani 1 1 d . . . H2M H 0.2128 0.4394 0.2622 0.052 Uiso 1 1 calc R . . C3M C 0.1935(17) 0.3081(12) 0.2195(11) 0.068(6) Uani 1 1 d . . . H3M H 0.2504 0.2922 0.2369 0.082 Uiso 1 1 calc R . . C4M C 0.1337(18) 0.2457(11) 0.1799(10) 0.066(6) Uani 1 1 d . . . H4M H 0.1490 0.1868 0.1696 0.080 Uiso 1 1 calc R . . C5M C 0.0459(16) 0.2714(12) 0.1537(11) 0.067(6) Uani 1 1 d . . . H5M H 0.0025 0.2289 0.1276 0.081 Uiso 1 1 calc R . . C6M C 0.0264(14) 0.3555(10) 0.1666(8) 0.050(4) Uani 1 1 d . . . H6M H -0.0287 0.3714 0.1472 0.060 Uiso 1 1 calc R . . P5 P 0.5595(5) 1.0751(5) 0.2951(3) 0.093(2) Uani 1 1 d D . . F1 F 0.5382(13) 1.0965(12) 0.2319(8) 0.183(10) Uiso 1 1 d D . . F2 F 0.6447(11) 1.1437(10) 0.3136(8) 0.144(7) Uiso 1 1 d D . . F3 F 0.5814(13) 1.0529(12) 0.3589(8) 0.178(9) Uiso 1 1 d D . . F4 F 0.4756(11) 1.0043(10) 0.2764(8) 0.142(7) Uiso 1 1 d D . . F5 F 0.4869(13) 1.1458(11) 0.3310(9) 0.220(12) Uiso 1 1 d D . . F6 F 0.6326(11) 1.0031(10) 0.2592(8) 0.149(7) Uiso 1 1 d D . . C1S C 0.0178(12) 0.5864(10) 0.6396(14) 0.0728(16) Uiso 0.50 1 d PD . . H1S H 0.0305 0.5783 0.6817 0.087 Uiso 0.50 1 calc PR . . Cl1A Cl 0.1181(7) 0.5527(7) 0.5934(5) 0.0728(16) Uiso 0.50 1 d PD . . Cl1B Cl -0.0081(8) 0.6952(6) 0.6525(5) 0.0728(16) Uiso 0.50 1 d PD . . Cl1C Cl -0.0830(7) 0.5230(7) 0.6021(5) 0.0728(16) Uiso 0.50 1 d PD . . C2S C 0.3862(12) 0.2969(9) 0.4232(8) 0.0766(17) Uiso 1 1 d D . . H2S H 0.4392 0.2845 0.3926 0.092 Uiso 1 1 calc R A 1 Cl2A Cl 0.4149(8) 0.3744(7) 0.4948(5) 0.0766(17) Uiso 0.50 1 d PD B 1 Cl2B Cl 0.2758(8) 0.3306(8) 0.3929(6) 0.0766(17) Uiso 0.50 1 d PD B 1 Cl2C Cl 0.3420(8) 0.1994(7) 0.4427(6) 0.0766(17) Uiso 0.50 1 d PD B 1 Cl2D Cl 0.4593(11) 0.3984(9) 0.4572(8) 0.110(3) Uiso 0.50 1 d PD B 2 Cl2E Cl 0.3752(12) 0.2517(10) 0.4795(7) 0.110(3) Uiso 0.50 1 d PD B 2 Cl2F Cl 0.2962(11) 0.3166(12) 0.3774(7) 0.110(3) Uiso 0.50 1 d PD B 2 C3S C 0.606(2) 0.9053(18) -0.0775(17) 0.084(4) Uiso 0.25 1 d PD C 3 H3S H 0.6416 0.9360 -0.0364 0.100 Uiso 0.25 1 calc PR C 3 Cl3A Cl 0.607(2) 0.7934(14) -0.0915(15) 0.084(4) Uiso 0.25 1 d PD C 3 Cl3B Cl 0.4858(16) 0.9388(15) -0.0739(13) 0.084(4) Uiso 0.25 1 d PD C 3 Cl3C Cl 0.6624(17) 0.9265(16) -0.1406(13) 0.084(4) Uiso 0.25 1 d PD C 3 C3SA C 0.587(2) 0.8961(18) -0.0997(17) 0.093(5) Uiso 0.25 1 d PD D 4 H3SA H 0.5436 0.8782 -0.1387 0.111 Uiso 0.25 1 calc PR D 4 Cl3D Cl 0.6887(19) 0.9532(17) -0.1105(14) 0.093(5) Uiso 0.25 1 d PD D 4 Cl3E Cl 0.626(2) 0.8056(14) -0.0793(16) 0.093(5) Uiso 0.25 1 d PD D 4 Cl3F Cl 0.5271(18) 0.9660(16) -0.0336(13) 0.093(5) Uiso 0.25 1 d PD . 4 C4S C -0.2493(17) 1.1650(14) 0.1943(11) 0.107(4) Uiso 0.50 1 d PD E -5 H4S H -0.2952 1.1335 0.2126 0.128 Uiso 0.50 1 calc PR E -5 Cl4A Cl -0.1682(17) 1.0906(14) 0.1448(11) 0.107(4) Uiso 0.30 1 d PD E -5 Cl4B Cl -0.3109(16) 1.2200(16) 0.1532(11) 0.107(4) Uiso 0.30 1 d PD E -5 Cl4C Cl -0.1766(17) 1.2366(15) 0.2563(10) 0.107(4) Uiso 0.30 1 d PD E -5 Cl4D Cl -0.1524(19) 1.0993(18) 0.1754(16) 0.097(6) Uiso 0.20 1 d PD F 6 Cl4E Cl -0.322(2) 1.162(2) 0.1251(13) 0.097(6) Uiso 0.20 1 d PD G 6 Cl4F Cl -0.210(2) 1.2745(14) 0.2289(15) 0.097(6) Uiso 0.20 1 d PD H 6 O1S O 0.0453(12) 1.0142(11) 0.0715(8) 0.084(4) Uiso 1 1 d . . . O2S O 0.080(2) 1.110(2) 0.0021(15) 0.076(8) 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 Pt1 0.0153(2) 0.0232(2) 0.0170(2) 0.00092(18) 0.00112(17) 0.00178(17) Pt2 0.0153(2) 0.0203(2) 0.0192(2) 0.00283(18) 0.00223(17) 0.00155(16) Sn1 0.0199(4) 0.0260(4) 0.0255(4) 0.0043(3) -0.0001(3) -0.0019(3) S1 0.0186(14) 0.0254(15) 0.0169(14) 0.0017(12) 0.0018(11) 0.0033(11) S2 0.0188(14) 0.0263(15) 0.0185(14) 0.0039(12) 0.0030(11) 0.0040(11) Cl1 0.0254(17) 0.064(2) 0.041(2) 0.0099(18) 0.0071(15) -0.0022(16) Cl2 0.0295(17) 0.0400(19) 0.0391(19) 0.0076(15) -0.0095(14) -0.0043(14) P1 0.0179(14) 0.0227(15) 0.0167(14) 0.0016(12) 0.0028(11) 0.0024(12) P2 0.0241(17) 0.061(3) 0.0198(17) -0.0001(16) -0.0011(13) 0.0117(16) P3 0.0223(15) 0.0247(16) 0.0214(15) 0.0048(13) 0.0019(12) 0.0028(12) P4 0.0193(15) 0.0236(16) 0.0214(15) 0.0022(12) 0.0041(12) 0.0015(12) C1A 0.028(7) 0.029(7) 0.035(7) 0.011(6) -0.005(6) -0.001(5) C2A 0.036(8) 0.043(8) 0.029(7) 0.011(6) 0.007(6) -0.006(6) C3A 0.041(9) 0.065(11) 0.040(9) 0.019(8) -0.002(7) -0.011(8) C4A 0.040(9) 0.056(11) 0.098(15) 0.049(11) 0.002(9) -0.001(8) C5A 0.054(12) 0.053(11) 0.15(2) 0.061(14) 0.036(13) 0.021(9) C6A 0.036(8) 0.030(8) 0.101(15) 0.025(9) 0.032(9) 0.013(7) C1B 0.020(6) 0.026(6) 0.026(6) 0.011(5) 0.009(5) 0.008(5) C2B 0.028(7) 0.039(8) 0.032(7) 0.004(6) 0.004(6) -0.001(6) C3B 0.018(6) 0.060(10) 0.039(8) 0.015(7) -0.001(6) 0.002(6) C4B 0.032(8) 0.053(10) 0.077(12) 0.031(9) 0.006(8) 0.018(7) C5B 0.039(9) 0.034(8) 0.062(11) 0.005(7) 0.001(8) 0.014(7) C6B 0.032(8) 0.028(7) 0.056(10) 0.006(7) 0.001(7) 0.006(6) C1C 0.019(6) 0.027(6) 0.019(6) -0.001(5) 0.000(5) 0.003(5) C2C 0.023(7) 0.057(9) 0.027(7) 0.013(7) -0.001(5) 0.002(6) C3C 0.038(8) 0.078(12) 0.022(7) 0.006(7) -0.008(6) -0.009(8) C4C 0.044(9) 0.062(11) 0.033(8) -0.012(8) -0.006(7) -0.009(8) C5C 0.036(8) 0.037(8) 0.044(9) -0.004(7) -0.004(7) -0.011(6) C6C 0.035(7) 0.031(7) 0.032(7) 0.003(6) 0.000(6) 0.002(6) C1F 0.025(7) 0.048(8) 0.021(6) 0.002(6) -0.007(5) 0.009(6) C2F 0.040(8) 0.052(9) 0.031(8) 0.012(7) 0.001(6) 0.007(7) C3F 0.052(10) 0.058(11) 0.026(8) -0.001(7) 0.001(7) 0.009(8) C4F 0.046(9) 0.077(13) 0.027(8) 0.017(8) 0.013(7) 0.024(9) C5F 0.072(13) 0.073(13) 0.048(11) 0.033(10) 0.008(9) 0.006(10) C6F 0.057(10) 0.043(9) 0.039(9) 0.012(7) -0.003(8) 0.006(8) C1G 0.041(8) 0.023(6) 0.022(6) 0.009(5) 0.009(5) -0.001(5) C2G 0.025(7) 0.042(8) 0.043(8) 0.010(7) -0.004(6) -0.003(6) C3G 0.055(10) 0.041(9) 0.056(10) 0.021(8) -0.013(8) -0.020(8) C4G 0.097(17) 0.041(10) 0.066(13) 0.016(9) -0.010(11) -0.033(11) C5G 0.070(12) 0.032(8) 0.065(12) 0.014(8) 0.012(10) 0.008(8) C6G 0.054(10) 0.037(8) 0.046(9) 0.020(7) 0.001(7) 0.001(7) C1H 0.032(7) 0.037(7) 0.019(6) 0.003(6) 0.004(5) 0.011(6) C2H 0.049(10) 0.077(13) 0.025(8) -0.002(8) 0.006(7) -0.012(9) C3H 0.055(12) 0.14(2) 0.045(11) 0.023(13) 0.024(9) -0.004(13) C4H 0.062(13) 0.12(2) 0.032(10) -0.010(11) 0.013(9) 0.015(13) C5H 0.061(11) 0.056(11) 0.028(8) -0.006(7) -0.009(8) 0.023(9) C6H 0.054(10) 0.040(8) 0.029(8) 0.006(6) -0.002(7) 0.008(7) C1I 0.023(6) 0.027(7) 0.034(7) 0.004(6) -0.001(5) 0.008(5) C2I 0.035(8) 0.053(10) 0.050(10) 0.014(8) -0.002(7) 0.003(7) C3I 0.040(10) 0.068(12) 0.087(15) 0.034(11) -0.025(10) 0.013(9) C4I 0.029(9) 0.067(12) 0.072(13) -0.008(10) -0.010(8) 0.000(8) C5I 0.032(8) 0.045(9) 0.070(12) 0.003(9) 0.000(8) -0.001(7) C6I 0.031(7) 0.025(7) 0.045(8) 0.002(6) 0.000(6) 0.005(6) C1J 0.027(6) 0.023(6) 0.021(6) 0.003(5) 0.008(5) 0.011(5) C2J 0.058(10) 0.028(7) 0.034(8) 0.004(6) 0.004(7) -0.003(7) C3J 0.121(19) 0.025(8) 0.041(10) 0.003(7) 0.020(11) 0.003(9) C4J 0.070(13) 0.075(14) 0.050(11) 0.027(10) 0.020(10) 0.049(11) C5J 0.048(10) 0.079(14) 0.043(9) 0.029(9) 0.013(8) 0.034(9) C6J 0.032(7) 0.047(8) 0.027(7) 0.013(6) 0.011(6) 0.013(6) C1K 0.021(6) 0.033(7) 0.027(7) 0.000(6) 0.004(5) 0.000(5) C2K 0.027(7) 0.036(7) 0.029(7) 0.001(6) 0.006(6) 0.001(6) C3K 0.028(8) 0.053(10) 0.060(11) 0.009(8) 0.010(7) -0.006(7) C4K 0.028(8) 0.068(12) 0.051(10) -0.008(9) -0.008(7) -0.015(8) C5K 0.041(9) 0.084(13) 0.028(8) -0.003(8) -0.003(7) -0.007(9) C6K 0.025(7) 0.050(9) 0.028(7) -0.004(6) 0.004(6) 0.000(6) C1L 0.033(7) 0.025(6) 0.023(6) 0.002(5) 0.011(5) -0.002(5) C2L 0.040(8) 0.035(7) 0.023(7) 0.002(6) 0.006(6) 0.006(6) C3L 0.063(11) 0.035(8) 0.030(8) 0.012(6) 0.007(7) 0.006(7) C4L 0.089(15) 0.052(10) 0.047(10) 0.030(9) 0.022(10) -0.006(10) C5L 0.045(11) 0.12(2) 0.089(16) 0.061(15) 0.030(11) -0.002(12) C6L 0.037(9) 0.075(13) 0.067(12) 0.039(10) 0.016(8) 0.010(8) C1M 0.032(7) 0.033(7) 0.031(7) 0.007(6) 0.002(6) -0.005(6) C2M 0.039(8) 0.038(8) 0.056(10) 0.020(7) -0.005(7) -0.006(7) C3M 0.084(15) 0.045(11) 0.087(15) 0.039(11) -0.011(12) 0.005(10) C4M 0.110(17) 0.020(8) 0.068(13) 0.013(8) 0.000(12) -0.012(9) C5M 0.082(14) 0.033(9) 0.083(14) 0.015(9) -0.022(12) -0.019(9) C6M 0.062(11) 0.032(8) 0.049(10) 0.006(7) -0.003(8) -0.008(7) P5 0.070(4) 0.105(5) 0.077(4) -0.008(4) 0.023(3) -0.016(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 Pt1 P2 2.289(4) . ? Pt1 P1 2.307(3) . ? Pt1 S2 2.339(3) . ? Pt1 S1 2.344(3) . ? Pt2 P3 2.288(3) . ? Pt2 P4 2.323(3) . ? Pt2 S1 2.371(3) . ? Pt2 S2 2.389(3) . ? Pt2 Sn1 3.0306(10) . ? Sn1 C1M 2.112(14) . ? Sn1 Cl1 2.389(4) . ? Sn1 Cl2 2.414(3) . ? Sn1 S1 2.515(3) . ? Sn1 S2 2.559(3) . ? P1 C1C 1.809(12) . ? P1 C1A 1.813(14) . ? P1 C1B 1.831(12) . ? P2 C1D 1.721(12) . ? P2 C1E 1.829(13) . ? P2 C1F 1.836(14) . ? P3 C1I 1.811(13) . ? P3 C1G 1.825(13) . ? P3 C1H 1.827(13) . ? P4 C1K 1.815(13) . ? P4 C1J 1.821(12) . ? P4 C1L 1.829(13) . ? C1A C6A 1.39(2) . ? C1A C2A 1.411(19) . ? C2A C3A 1.37(2) . ? C3A C4A 1.37(3) . ? C4A C5A 1.42(3) . ? C5A C6A 1.34(2) . ? C1B C2B 1.373(19) . ? C1B C6B 1.392(19) . ? C2B C3B 1.38(2) . ? C3B C4B 1.35(2) . ? C4B C5B 1.39(2) . ? C5B C6B 1.36(2) . ? C1C C2C 1.384(19) . ? C1C C6C 1.401(19) . ? C2C C3C 1.39(2) . ? C3C C4C 1.38(3) . ? C4C C5C 1.36(2) . ? C5C C6C 1.39(2) . ? C1D C2D 1.3900 . ? C1D C6D 1.3900 . ? C2D C3D 1.3900 . ? C3D C4D 1.3900 . ? C4D C5D 1.3900 . ? C5D C6D 1.3900 . ? C1E C2E 1.3900 . ? C1E C6E 1.3900 . ? C2E C3E 1.3900 . ? C3E C4E 1.3900 . ? C4E C5E 1.3900 . ? C5E C6E 1.3900 . ? C1F C6F 1.34(2) . ? C1F C2F 1.36(2) . ? C2F C3F 1.41(2) . ? C3F C4F 1.34(3) . ? C4F C5F 1.34(3) . ? C5F C6F 1.41(2) . ? C1G C2G 1.39(2) . ? C1G C6G 1.40(2) . ? C2G C3G 1.38(2) . ? C3G C4G 1.39(3) . ? C4G C5G 1.36(3) . ? C5G C6G 1.37(2) . ? C1H C2H 1.34(2) . ? C1H C6H 1.41(2) . ? C2H C3H 1.39(2) . ? C3H C4H 1.37(3) . ? C4H C5H 1.37(3) . ? C5H C6H 1.39(2) . ? C1I C6I 1.37(2) . ? C1I C2I 1.38(2) . ? C2I C3I 1.40(2) . ? C3I C4I 1.38(3) . ? C4I C5I 1.37(3) . ? C5I C6I 1.38(2) . ? C1J C2J 1.388(19) . ? C1J C6J 1.401(19) . ? C2J C3J 1.41(3) . ? C3J C4J 1.35(3) . ? C4J C5J 1.35(3) . ? C5J C6J 1.37(2) . ? C1K C2K 1.395(18) . ? C1K C6K 1.411(19) . ? C2K C3K 1.38(2) . ? C3K C4K 1.39(2) . ? C4K C5K 1.37(2) . ? C5K C6K 1.38(2) . ? C1L C6L 1.37(2) . ? C1L C2L 1.39(2) . ? C2L C3L 1.37(2) . ? C3L C4L 1.35(3) . ? C4L C5L 1.36(3) . ? C5L C6L 1.41(3) . ? C1M C2M 1.37(2) . ? C1M C6M 1.41(2) . ? C2M C3M 1.40(2) . ? C3M C4M 1.34(3) . ? C4M C5M 1.43(3) . ? C5M C6M 1.32(2) . ? P5 F5 1.546(14) . ? P5 F1 1.547(14) . ? P5 F2 1.553(13) . ? P5 F6 1.564(13) . ? P5 F4 1.564(13) . ? P5 F3 1.568(14) . ? C1S Cl1A 1.718(16) . ? C1S Cl1B 1.727(16) . ? C1S Cl1C 1.728(16) . ? C2S Cl2E 1.632(13) . ? C2S Cl2F 1.656(13) . ? C2S Cl2A 1.687(14) . ? C2S Cl2B 1.788(14) . ? C2S Cl2D 1.837(13) . ? C2S Cl2C 1.864(13) . ? C3S Cl3C 1.729(18) . ? C3S Cl3A 1.733(18) . ? C3S Cl3B 1.736(18) . ? C3SA Cl3D 1.735(18) . ? C3SA Cl3E 1.742(18) . ? C3SA Cl3F 1.749(18) . ? Cl3F Cl3F 1.72(4) 2_675 ? C4S Cl4B 1.668(16) . ? C4S Cl4C 1.743(16) . ? C4S Cl4A 1.760(17) . ? 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 P2 Pt1 P1 100.85(12) . . ? P2 Pt1 S2 91.56(11) . . ? P1 Pt1 S2 167.39(11) . . ? P2 Pt1 S1 171.08(11) . . ? P1 Pt1 S1 87.13(10) . . ? S2 Pt1 S1 80.65(10) . . ? P3 Pt2 P4 99.61(11) . . ? P3 Pt2 S1 91.43(11) . . ? P4 Pt2 S1 168.82(11) . . ? P3 Pt2 S2 170.15(11) . . ? P4 Pt2 S2 89.97(11) . . ? S1 Pt2 S2 79.09(10) . . ? P3 Pt2 Sn1 117.16(8) . . ? P4 Pt2 Sn1 121.04(8) . . ? S1 Pt2 Sn1 53.82(8) . . ? S2 Pt2 Sn1 54.81(7) . . ? C1M Sn1 Cl1 106.1(4) . . ? C1M Sn1 Cl2 100.1(4) . . ? Cl1 Sn1 Cl2 89.16(13) . . ? C1M Sn1 S1 114.0(4) . . ? Cl1 Sn1 S1 139.59(13) . . ? Cl2 Sn1 S1 88.45(11) . . ? C1M Sn1 S2 106.4(4) . . ? Cl1 Sn1 S2 91.37(11) . . ? Cl2 Sn1 S2 152.17(12) . . ? S1 Sn1 S2 73.35(10) . . ? C1M Sn1 Pt2 151.2(4) . . ? Cl1 Sn1 Pt2 91.90(11) . . ? Cl2 Sn1 Pt2 102.43(9) . . ? S1 Sn1 Pt2 49.55(7) . . ? S2 Sn1 Pt2 49.74(7) . . ? Pt1 S1 Pt2 87.04(10) . . ? Pt1 S1 Sn1 90.65(10) . . ? Pt2 S1 Sn1 76.62(8) . . ? Pt1 S2 Pt2 86.72(10) . . ? Pt1 S2 Sn1 89.67(10) . . ? Pt2 S2 Sn1 75.45(9) . . ? C1C P1 C1A 106.6(6) . . ? C1C P1 C1B 104.3(6) . . ? C1A P1 C1B 102.4(6) . . ? C1C P1 Pt1 107.2(4) . . ? C1A P1 Pt1 114.2(5) . . ? C1B P1 Pt1 120.9(4) . . ? C1D P2 C1E 106.8(7) . . ? C1D P2 C1F 104.8(7) . . ? C1E P2 C1F 99.0(7) . . ? C1D P2 Pt1 113.8(5) . . ? C1E P2 Pt1 115.9(5) . . ? C1F P2 Pt1 115.1(4) . . ? C1I P3 C1G 109.7(6) . . ? C1I P3 C1H 101.5(6) . . ? C1G P3 C1H 103.5(6) . . ? C1I P3 Pt2 112.5(5) . . ? C1G P3 Pt2 112.2(4) . . ? C1H P3 Pt2 116.4(4) . . ? C1K P4 C1J 102.3(6) . . ? C1K P4 C1L 103.9(6) . . ? C1J P4 C1L 104.8(6) . . ? C1K P4 Pt2 111.7(4) . . ? C1J P4 Pt2 119.2(4) . . ? C1L P4 Pt2 113.2(4) . . ? C6A C1A C2A 118.2(13) . . ? C6A C1A P1 121.9(12) . . ? C2A C1A P1 119.9(11) . . ? C3A C2A C1A 120.5(15) . . ? C4A C3A C2A 120.2(16) . . ? C3A C4A C5A 119.5(16) . . ? C6A C5A C4A 119.7(18) . . ? C5A C6A C1A 121.8(17) . . ? C2B C1B C6B 118.7(12) . . ? C2B C1B P1 119.5(10) . . ? C6B C1B P1 121.8(10) . . ? C1B C2B C3B 120.9(14) . . ? C4B C3B C2B 119.6(14) . . ? C3B C4B C5B 120.9(14) . . ? C6B C5B C4B 119.1(15) . . ? C5B C6B C1B 120.7(14) . . ? C2C C1C C6C 119.3(12) . . ? C2C C1C P1 123.2(11) . . ? C6C C1C P1 117.4(10) . . ? C1C C2C C3C 120.4(15) . . ? C4C C3C C2C 119.9(15) . . ? C5C C4C C3C 120.3(14) . . ? C4C C5C C6C 120.8(15) . . ? C5C C6C C1C 119.3(14) . . ? C2D C1D C6D 120.0 . . ? C2D C1D P2 123.3(9) . . ? C6D C1D P2 116.6(9) . . ? C1D C2D C3D 120.0 . . ? C4D C3D C2D 120.0 . . ? C5D C4D C3D 120.0 . . ? C4D C5D C6D 120.0 . . ? C5D C6D C1D 120.0 . . ? C2E C1E C6E 120.0 . . ? C2E C1E P2 119.5(9) . . ? C6E C1E P2 120.4(9) . . ? C3E C2E C1E 120.0 . . ? C2E C3E C4E 120.0 . . ? C5E C4E C3E 120.0 . . ? C6E C5E C4E 120.0 . . ? C5E C6E C1E 120.0 . . ? C6F C1F C2F 119.9(14) . . ? C6F C1F P2 118.6(12) . . ? C2F C1F P2 121.5(12) . . ? C1F C2F C3F 119.1(16) . . ? C4F C3F C2F 120.8(16) . . ? C3F C4F C5F 119.8(15) . . ? C4F C5F C6F 120.5(18) . . ? C1F C6F C5F 119.8(16) . . ? C2G C1G C6G 121.1(13) . . ? C2G C1G P3 115.6(10) . . ? C6G C1G P3 123.3(11) . . ? C3G C2G C1G 118.8(15) . . ? C2G C3G C4G 120.5(16) . . ? C5G C4G C3G 119.0(16) . . ? C4G C5G C6G 123.1(17) . . ? C5G C6G C1G 117.5(16) . . ? C2H C1H C6H 119.6(13) . . ? C2H C1H P3 123.8(11) . . ? C6H C1H P3 116.5(11) . . ? C1H C2H C3H 121.1(18) . . ? C4H C3H C2H 120(2) . . ? C5H C4H C3H 120.0(17) . . ? C4H C5H C6H 120.5(17) . . ? C5H C6H C1H 119.0(16) . . ? C6I C1I C2I 118.3(13) . . ? C6I C1I P3 120.5(10) . . ? C2I C1I P3 121.1(11) . . ? C1I C2I C3I 120.5(17) . . ? C4I C3I C2I 119.7(17) . . ? C5I C4I C3I 119.8(16) . . ? C4I C5I C6I 119.7(18) . . ? C1I C6I C5I 121.8(15) . . ? C2J C1J C6J 117.2(13) . . ? C2J C1J P4 122.6(11) . . ? C6J C1J P4 120.2(10) . . ? C1J C2J C3J 118.5(16) . . ? C4J C3J C2J 121.7(17) . . ? C5J C4J C3J 120.7(16) . . ? C4J C5J C6J 118.8(17) . . ? C5J C6J C1J 123.1(16) . . ? C2K C1K C6K 118.9(12) . . ? C2K C1K P4 120.9(10) . . ? C6K C1K P4 120.0(10) . . ? C3K C2K C1K 121.1(13) . . ? C2K C3K C4K 118.5(14) . . ? C5K C4K C3K 121.7(14) . . ? C4K C5K C6K 119.9(15) . . ? C5K C6K C1K 119.7(13) . . ? C6L C1L C2L 118.3(13) . . ? C6L C1L P4 122.5(12) . . ? C2L C1L P4 119.1(10) . . ? C3L C2L C1L 121.0(14) . . ? C4L C3L C2L 121.0(15) . . ? C3L C4L C5L 119.2(15) . . ? C4L C5L C6L 120.9(18) . . ? C1L C6L C5L 119.4(17) . . ? C2M C1M C6M 118.6(14) . . ? C2M C1M Sn1 121.8(11) . . ? C6M C1M Sn1 119.3(11) . . ? C1M C2M C3M 120.2(16) . . ? C4M C3M C2M 120.7(19) . . ? C3M C4M C5M 118.9(17) . . ? C6M C5M C4M 120.2(17) . . ? C5M C6M C1M 121.2(18) . . ? F5 P5 F1 90.2(8) . . ? F5 P5 F2 90.8(8) . . ? F1 P5 F2 90.1(7) . . ? F5 P5 F6 179.4(9) . . ? F1 P5 F6 90.3(7) . . ? F2 P5 F6 89.6(7) . . ? F5 P5 F4 90.4(7) . . ? F1 P5 F4 90.5(7) . . ? F2 P5 F4 178.6(9) . . ? F6 P5 F4 89.2(7) . . ? F5 P5 F3 90.1(8) . . ? F1 P5 F3 179.7(10) . . ? F2 P5 F3 90.0(7) . . ? F6 P5 F3 89.4(7) . . ? F4 P5 F3 89.4(7) . . ? Cl1A C1S Cl1B 112.7(13) . . ? Cl1A C1S Cl1C 109.6(12) . . ? Cl1B C1S Cl1C 108.8(12) . . ? Cl2E C2S Cl2F 126.2(12) . . ? Cl2E C2S Cl2A 72.8(9) . . ? Cl2F C2S Cl2A 118.1(12) . . ? Cl2E C2S Cl2B 116.5(12) . . ? Cl2F C2S Cl2B 14.3(8) . . ? Cl2A C2S Cl2B 106.5(10) . . ? Cl2E C2S Cl2D 108.4(9) . . ? Cl2F C2S Cl2D 107.6(9) . . ? Cl2A C2S Cl2D 39.4(6) . . ? Cl2B C2S Cl2D 104.4(9) . . ? Cl2E C2S Cl2C 34.0(6) . . ? Cl2F C2S Cl2C 104.1(9) . . ? Cl2A C2S Cl2C 106.2(9) . . ? Cl2B C2S Cl2C 101.1(8) . . ? Cl2D C2S Cl2C 142.1(9) . . ? Cl3C C3S Cl3A 108.5(15) . . ? Cl3C C3S Cl3B 110.2(15) . . ? Cl3A C3S Cl3B 108.4(15) . . ? Cl3D C3SA Cl3E 108.5(15) . . ? Cl3D C3SA Cl3F 106.6(14) . . ? Cl3E C3SA Cl3F 108.0(15) . . ? Cl3F Cl3F C3SA 177(3) 2_675 . ? Cl4B C4S Cl4C 110.4(13) . . ? Cl4B C4S Cl4A 111.6(14) . . ? Cl4C C4S Cl4A 105.6(12) . . ? _diffrn_measured_fraction_theta_max 0.965 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.965 _refine_diff_density_max 3.238 _refine_diff_density_min -2.118 _refine_diff_density_rms 0.253 #============================================================================== data_compound_9 _database_code_CSD 160085 # data_013 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C86.50 H74.50 Br Cl1.50 F6 P5 Pt2 S2 Sn' _chemical_formula_weight 2088.89 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' 'F' 'F' 0.0171 0.0103 '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' 'Sn' 'Sn' -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Pt' 'Pt' -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Br' 'Br' -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Cl' 'Cl' 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M '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 13.9114(2) _cell_length_b 19.3113(2) _cell_length_c 32.5520(1) _cell_angle_alpha 90.00 _cell_angle_beta 90.743(1) _cell_angle_gamma 90.00 _cell_volume 8744.3(2) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 8192 _cell_measurement_theta_min 2.06 _cell_measurement_theta_max 25.0 _exptl_crystal_description 'rectangular rods, cut' _exptl_crystal_colour yellow _exptl_crystal_size_max 0.34 _exptl_crystal_size_mid 0.34 _exptl_crystal_size_min 0.30 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.587 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 4084 _exptl_absorpt_coefficient_mu 4.171 _exptl_absorpt_correction_type 'sadabs (Sheldrick, 1996)' _exptl_absorpt_correction_T_min 0.6130 _exptl_absorpt_correction_T_max 0.9077 _exptl_absorpt_process_details empirical _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(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 '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 41952 _diffrn_reflns_av_R_equivalents 0.0667 _diffrn_reflns_av_sigmaI/netI 0.0638 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_l_min -39 _diffrn_reflns_limit_l_max 29 _diffrn_reflns_theta_min 1.80 _diffrn_reflns_theta_max 25.68 _reflns_number_total 16038 _reflns_number_gt 11765 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker AXS, SMART' _computing_cell_refinement 'Bruker AXS, SAINT' _computing_data_reduction 'Bruker AXS, SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker AXS, SHELXTL' _computing_publication_material 'Bruker AXS, SHELXTL' _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^)+(0.0249P)^2^+117.1898P] 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 16038 _refine_ls_number_parameters 854 _refine_ls_number_restraints 387 _refine_ls_R_factor_all 0.1229 _refine_ls_R_factor_gt 0.0884 _refine_ls_wR_factor_ref 0.1738 _refine_ls_wR_factor_gt 0.1595 _refine_ls_goodness_of_fit_ref 1.276 _refine_ls_restrained_S_all 1.273 _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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Pt1 Pt 0.77577(3) 0.80494(3) 0.121112(15) 0.03831(14) Uani 1 1 d . . . Pt2 Pt 0.59906(3) 0.69443(3) 0.127253(15) 0.03933(14) Uani 1 1 d . . . S1 S 0.6386(2) 0.78221(17) 0.07924(10) 0.0437(8) Uani 1 1 d . . . S2 S 0.6593(2) 0.78241(17) 0.17189(10) 0.0419(8) Uani 1 1 d . . . Br1 Br 0.44685(15) 0.90475(13) 0.05741(7) 0.1049(7) Uani 1 1 d . . . Sn1 Sn 0.53995(7) 0.86261(5) 0.12298(3) 0.0527(3) Uani 1 1 d . . . C1 C 0.4112(10) 0.8320(9) 0.1553(6) 0.074(5) Uani 1 1 d . . . H1A H 0.3622 0.8180 0.1355 0.089 Uiso 1 1 calc R . . H1B H 0.4256 0.7926 0.1728 0.089 Uiso 1 1 calc R . . C2 C 0.3730(9) 0.8917(6) 0.1815(4) 0.071(5) Uiso 1 1 d G . . C3 C 0.4029(10) 0.9013(8) 0.2220(4) 0.119(8) Uiso 1 1 d G . . H3 H 0.4466 0.8708 0.2340 0.143 Uiso 1 1 calc R . . C4 C 0.3674(13) 0.9566(10) 0.2445(4) 0.161(11) Uiso 1 1 d G . . H4 H 0.3874 0.9631 0.2716 0.194 Uiso 1 1 calc R . . C5 C 0.3021(13) 1.0023(8) 0.2266(5) 0.158(11) Uiso 1 1 d G . . H5 H 0.2783 1.0393 0.2417 0.190 Uiso 1 1 calc R . . C6 C 0.2722(10) 0.9926(7) 0.1861(6) 0.139(9) Uiso 1 1 d G . . H6 H 0.2284 1.0232 0.1740 0.167 Uiso 1 1 calc R . . C7 C 0.3076(10) 0.9373(8) 0.1635(4) 0.093(6) Uiso 1 1 d G . . H7 H 0.2876 0.9309 0.1364 0.111 Uiso 1 1 calc R . . C8 C 0.6117(12) 0.9558(9) 0.1437(6) 0.081(5) Uani 1 1 d . . . H8A H 0.6157 0.9535 0.1734 0.097 Uiso 1 1 calc R . . H8B H 0.6770 0.9537 0.1337 0.097 Uiso 1 1 calc R . . C9 C 0.5729(10) 1.0263(6) 0.1328(5) 0.074(5) Uiso 1 1 d G . . C10 C 0.5059(10) 1.0551(8) 0.1591(4) 0.107(7) Uiso 1 1 d G . . H10 H 0.4857 1.0303 0.1819 0.128 Uiso 1 1 calc R . . C11 C 0.4690(11) 1.1207(9) 0.1513(5) 0.152(11) Uiso 1 1 d G . . H11 H 0.4242 1.1399 0.1689 0.183 Uiso 1 1 calc R . . C12 C 0.4992(13) 1.1576(7) 0.1171(6) 0.145(10) Uiso 1 1 d G . . H12 H 0.4745 1.2016 0.1119 0.175 Uiso 1 1 calc R . . C13 C 0.5662(14) 1.1289(9) 0.0908(5) 0.175(13) Uiso 1 1 d G . . H13 H 0.5863 1.1536 0.0680 0.210 Uiso 1 1 calc R . . C14 C 0.6030(11) 1.0632(10) 0.0986(4) 0.175(13) Uiso 1 1 d G . . H14 H 0.6478 1.0440 0.0810 0.210 Uiso 1 1 calc R . . P1 P 0.8919(2) 0.83048(18) 0.16980(11) 0.0430(8) Uani 1 1 d . . . P2 P 0.8669(2) 0.8123(2) 0.06162(11) 0.0461(8) Uani 1 1 d . . . P3 P 0.5503(2) 0.62033(19) 0.07503(11) 0.0455(8) Uani 1 1 d . . . P4 P 0.5703(2) 0.62653(18) 0.18450(11) 0.0423(8) Uani 1 1 d . . . C1A C 0.8514(9) 0.8210(7) 0.2232(4) 0.050(3) Uani 1 1 d . . . C2A C 0.8717(12) 0.7632(9) 0.2467(5) 0.072(5) Uani 1 1 d . . . H2A H 0.9102 0.7281 0.2363 0.087 Uiso 1 1 calc R . . C3A C 0.8338(15) 0.7574(12) 0.2870(6) 0.092(6) Uani 1 1 d . . . H3A H 0.8486 0.7190 0.3032 0.110 Uiso 1 1 calc R . . C4A C 0.7749(16) 0.8089(14) 0.3019(5) 0.096(7) Uani 1 1 d . . . H4A H 0.7500 0.8051 0.3282 0.115 Uiso 1 1 calc R . . C5A C 0.7532(14) 0.8645(13) 0.2788(5) 0.091(7) Uani 1 1 d . . . H5A H 0.7129 0.8986 0.2891 0.109 Uiso 1 1 calc R . . C6A C 0.7903(11) 0.8716(9) 0.2396(5) 0.068(5) Uani 1 1 d . . . H6A H 0.7745 0.9104 0.2240 0.082 Uiso 1 1 calc R . . C1B C 0.9991(10) 0.7752(7) 0.1693(4) 0.052(4) Uani 1 1 d . . . C2B C 1.0901(10) 0.7978(9) 0.1807(5) 0.066(4) Uani 1 1 d . . . H2B H 1.1009 0.8444 0.1864 0.079 Uiso 1 1 calc R . . C3B C 1.1664(12) 0.7498(13) 0.1836(6) 0.095(7) Uani 1 1 d . . . H3B H 1.2265 0.7644 0.1929 0.114 Uiso 1 1 calc R . . C4B C 1.1528(13) 0.6818(11) 0.1729(8) 0.101(7) Uani 1 1 d . . . H4B H 1.2040 0.6510 0.1740 0.122 Uiso 1 1 calc R . . C5B C 1.0628(13) 0.6593(10) 0.1606(7) 0.092(6) Uani 1 1 d . . . H5B H 1.0531 0.6132 0.1536 0.110 Uiso 1 1 calc R . . C6B C 0.9856(11) 0.7065(8) 0.1588(6) 0.072(5) Uani 1 1 d . . . H6B H 0.9250 0.6913 0.1503 0.086 Uiso 1 1 calc R . . C1C C 0.9310(9) 0.9202(7) 0.1687(4) 0.048(3) Uani 1 1 d . . . C2C C 0.9905(11) 0.9471(10) 0.2003(5) 0.072(5) Uani 1 1 d . . . H2C H 1.0084 0.9189 0.2223 0.086 Uiso 1 1 calc R . . C3C C 1.0228(14) 1.0154(11) 0.1990(8) 0.096(7) Uani 1 1 d . . . H3C H 1.0638 1.0316 0.2197 0.115 Uiso 1 1 calc R . . C4C C 0.9955(18) 1.0580(11) 0.1685(8) 0.107(9) Uani 1 1 d . . . H4C H 1.0171 1.1035 0.1677 0.129 Uiso 1 1 calc R . . C5C C 0.9335(18) 1.0323(11) 0.1375(7) 0.109(7) Uani 1 1 d . . . H5C H 0.9139 1.0615 0.1163 0.131 Uiso 1 1 calc R . . C6C C 0.9008(13) 0.9643(7) 0.1380(5) 0.069(5) Uani 1 1 d . . . H6C H 0.8586 0.9487 0.1176 0.082 Uiso 1 1 calc R . . C1D C 0.7983(10) 0.8516(8) 0.0191(4) 0.054(4) Uani 1 1 d . . . C2D C 0.7382(11) 0.9072(9) 0.0274(5) 0.071(5) Uani 1 1 d . . . H2D H 0.7315 0.9222 0.0543 0.085 Uiso 1 1 calc R . . C3D C 0.6875(12) 0.9408(10) -0.0043(7) 0.085(6) Uani 1 1 d . . . H3D H 0.6490 0.9789 0.0014 0.102 Uiso 1 1 calc R . . C4D C 0.6951(16) 0.9174(13) -0.0435(7) 0.093(7) Uani 1 1 d . . . H4D H 0.6598 0.9384 -0.0645 0.111 Uiso 1 1 calc R . . C5D C 0.7525(18) 0.8650(14) -0.0518(7) 0.112(8) Uani 1 1 d . . . H5D H 0.7575 0.8503 -0.0789 0.134 Uiso 1 1 calc R . . C6D C 0.8059(13) 0.8309(10) -0.0215(5) 0.080(5) Uani 1 1 d . . . H6D H 0.8463 0.7945 -0.0284 0.096 Uiso 1 1 calc R . . C1E C 0.9827(9) 0.8586(8) 0.0610(4) 0.051(4) Uani 1 1 d . . . C2E C 1.0664(10) 0.8252(9) 0.0745(5) 0.065(5) Uani 1 1 d . . . H2E H 1.0640 0.7799 0.0841 0.078 Uiso 1 1 calc R . . C3E C 1.1543(12) 0.8610(11) 0.0733(6) 0.086(6) Uani 1 1 d . . . H3E H 1.2111 0.8386 0.0809 0.103 Uiso 1 1 calc R . . C4E C 1.1562(14) 0.9282(11) 0.0612(6) 0.097(7) Uani 1 1 d . . . H4E H 1.2147 0.9515 0.0614 0.116 Uiso 1 1 calc R . . C5E C 1.0756(14) 0.9629(11) 0.0488(6) 0.095(6) Uani 1 1 d . . . H5E H 1.0787 1.0092 0.0409 0.113 Uiso 1 1 calc R . . C6E C 0.9882(11) 0.9275(10) 0.0482(5) 0.070(5) Uani 1 1 d . . . H6E H 0.9329 0.9500 0.0391 0.084 Uiso 1 1 calc R . . C1F C 0.9014(10) 0.7251(8) 0.0441(4) 0.054(4) Uani 1 1 d . . . C2F C 0.9629(12) 0.7157(12) 0.0116(5) 0.088(6) Uani 1 1 d . . . H2F H 0.9865 0.7535 -0.0027 0.106 Uiso 1 1 calc R . . C3F C 0.9893(18) 0.6477(19) 0.0005(9) 0.142(13) Uani 1 1 d . . . H3F H 1.0288 0.6405 -0.0219 0.170 Uiso 1 1 calc R . . C4F C 0.9568(19) 0.5922(16) 0.0227(12) 0.155(17) Uani 1 1 d . . . H4F H 0.9759 0.5474 0.0161 0.187 Uiso 1 1 calc R . . C5F C 0.8974(14) 0.6033(10) 0.0540(8) 0.110(8) Uani 1 1 d . . . H5F H 0.8749 0.5654 0.0687 0.132 Uiso 1 1 calc R . . C6F C 0.8685(12) 0.6677(8) 0.0653(6) 0.070(5) Uani 1 1 d . . . H6F H 0.8267 0.6733 0.0871 0.084 Uiso 1 1 calc R . . C1G C 0.4219(11) 0.6260(7) 0.0641(5) 0.058(4) Uani 1 1 d . . . C2G C 0.3662(11) 0.6709(9) 0.0853(5) 0.070(5) Uani 1 1 d . . . H2G H 0.3945 0.6984 0.1056 0.084 Uiso 1 1 calc R . . C3G C 0.2685(13) 0.6769(10) 0.0777(6) 0.091(6) Uani 1 1 d . . . H3G H 0.2318 0.7071 0.0933 0.109 Uiso 1 1 calc R . . C4G C 0.2254(15) 0.6386(14) 0.0471(8) 0.118(9) Uani 1 1 d . . . H4G H 0.1598 0.6429 0.0417 0.141 Uiso 1 1 calc R . . C5G C 0.2806(14) 0.5937(11) 0.0245(7) 0.105(8) Uani 1 1 d . . . H5G H 0.2517 0.5669 0.0041 0.126 Uiso 1 1 calc R . . C6G C 0.3807(12) 0.5879(9) 0.0318(5) 0.074(5) Uani 1 1 d . . . H6G H 0.4183 0.5594 0.0155 0.089 Uiso 1 1 calc R . . C1H C 0.6026(10) 0.6382(8) 0.0236(4) 0.050(3) Uani 1 1 d . . . C2H C 0.5698(13) 0.6968(9) 0.0028(5) 0.071(5) Uani 1 1 d . . . H2H H 0.5208 0.7237 0.0137 0.086 Uiso 1 1 calc R . . C3H C 0.6110(19) 0.7148(12) -0.0346(7) 0.099(7) Uani 1 1 d . . . H3H H 0.5912 0.7544 -0.0486 0.119 Uiso 1 1 calc R . . C4H C 0.682(2) 0.6723(18) -0.0506(7) 0.124(11) Uani 1 1 d . . . H4H H 0.7097 0.6838 -0.0755 0.149 Uiso 1 1 calc R . . C5H C 0.7116(16) 0.6158(14) -0.0309(7) 0.100(7) Uani 1 1 d . . . H5H H 0.7588 0.5881 -0.0424 0.119 Uiso 1 1 calc R . . C6H C 0.6728(11) 0.5975(9) 0.0064(5) 0.065(4) Uani 1 1 d . . . H6H H 0.6941 0.5579 0.0199 0.078 Uiso 1 1 calc R . . C1I C 0.5797(10) 0.5301(7) 0.0835(4) 0.051(4) Uani 1 1 d . . . C2I C 0.5195(11) 0.4737(8) 0.0789(4) 0.057(4) Uani 1 1 d . . . H2I H 0.4562 0.4808 0.0703 0.069 Uiso 1 1 calc R . . C3I C 0.5509(17) 0.4069(10) 0.0866(6) 0.095(7) Uani 1 1 d . . . H3I H 0.5076 0.3702 0.0856 0.114 Uiso 1 1 calc R . . C4I C 0.6471(17) 0.3946(9) 0.0960(6) 0.092(6) Uani 1 1 d . . . H4I H 0.6695 0.3495 0.0987 0.111 Uiso 1 1 calc R . . C5I C 0.7090(14) 0.4498(10) 0.1011(6) 0.086(6) Uani 1 1 d . . . H5I H 0.7729 0.4422 0.1086 0.104 Uiso 1 1 calc R . . C6I C 0.6759(11) 0.5152(8) 0.0953(5) 0.065(4) Uani 1 1 d . . . H6I H 0.7183 0.5519 0.0992 0.078 Uiso 1 1 calc R . . C1J C 0.5009(9) 0.5455(7) 0.1785(4) 0.045(3) Uani 1 1 d . . . C2J C 0.4089(10) 0.5484(9) 0.1621(4) 0.059(4) Uani 1 1 d . . . H2J H 0.3850 0.5907 0.1529 0.071 Uiso 1 1 calc R . . C3J C 0.3508(13) 0.4898(10) 0.1588(6) 0.083(6) Uani 1 1 d . . . H3J H 0.2894 0.4926 0.1473 0.100 Uiso 1 1 calc R . . C4J C 0.3862(16) 0.4285(11) 0.1728(6) 0.095(7) Uani 1 1 d . . . H4J H 0.3473 0.3893 0.1721 0.114 Uiso 1 1 calc R . . C5J C 0.4784(14) 0.4235(9) 0.1879(6) 0.082(5) Uani 1 1 d . . . H5J H 0.5027 0.3809 0.1964 0.098 Uiso 1 1 calc R . . C6J C 0.5353(12) 0.4826(7) 0.1905(5) 0.063(4) Uani 1 1 d . . . H6J H 0.5979 0.4790 0.2006 0.076 Uiso 1 1 calc R . . C1K C 0.6828(8) 0.5997(7) 0.2090(4) 0.044(3) Uani 1 1 d . . . C2K C 0.6886(10) 0.5821(8) 0.2502(5) 0.058(4) Uani 1 1 d . . . H2K H 0.6339 0.5855 0.2662 0.069 Uiso 1 1 calc R . . C3K C 0.7729(13) 0.5597(10) 0.2680(6) 0.088(6) Uani 1 1 d . . . H3K H 0.7753 0.5499 0.2960 0.105 Uiso 1 1 calc R . . C4K C 0.8531(13) 0.5518(11) 0.2450(7) 0.096(7) Uani 1 1 d . . . H4K H 0.9096 0.5351 0.2570 0.115 Uiso 1 1 calc R . . C5K C 0.8503(12) 0.5687(10) 0.2035(7) 0.090(6) Uani 1 1 d . . . H5K H 0.9049 0.5630 0.1876 0.108 Uiso 1 1 calc R . . C6K C 0.7663(10) 0.5939(8) 0.1857(5) 0.061(4) Uani 1 1 d . . . H6K H 0.7654 0.6071 0.1582 0.073 Uiso 1 1 calc R . . C1L C 0.5056(10) 0.6738(7) 0.2264(4) 0.049(3) Uani 1 1 d . . . C2L C 0.4086(11) 0.6657(9) 0.2326(5) 0.069(5) Uani 1 1 d . . . H2L H 0.3732 0.6357 0.2159 0.083 Uiso 1 1 calc R . . C3L C 0.3633(13) 0.7021(11) 0.2635(6) 0.084(5) Uani 1 1 d . . . H3L H 0.2973 0.6975 0.2671 0.101 Uiso 1 1 calc R . . C4L C 0.4160(15) 0.7450(11) 0.2890(6) 0.089(6) Uani 1 1 d . . . H4L H 0.3858 0.7691 0.3099 0.106 Uiso 1 1 calc R . . C5L C 0.5134(14) 0.7522(9) 0.2836(5) 0.072(5) Uani 1 1 d . . . H5L H 0.5489 0.7809 0.3010 0.087 Uiso 1 1 calc R . . C6L C 0.5581(12) 0.7171(8) 0.2527(5) 0.063(4) Uani 1 1 d . . . H6L H 0.6240 0.7222 0.2493 0.075 Uiso 1 1 calc R . . P5 P 0.9629(4) 0.5770(3) -0.12478(18) 0.0990(18) Uani 1 1 d D . . F1 F 1.0413(13) 0.5662(12) -0.0894(6) 0.175(5) Uiso 0.55 1 d PD A . F2 F 0.9888(18) 0.5071(8) -0.1447(6) 0.175(5) Uiso 0.55 1 d PD A . F3 F 0.8833(13) 0.5928(12) -0.1581(6) 0.175(5) Uiso 0.55 1 d PD A . F4 F 0.9360(18) 0.6492(8) -0.1029(6) 0.175(5) Uiso 0.55 1 d PD A . F5 F 0.8858(13) 0.5406(11) -0.0967(6) 0.175(5) Uiso 0.55 1 d PD A . F6 F 1.0399(13) 0.6165(11) -0.1509(6) 0.175(5) Uiso 0.55 1 d PD A . F1A F 1.0022(19) 0.5900(13) -0.1701(5) 0.172(6) Uiso 0.45 1 d PD A 1 F2A F 0.8767(14) 0.6268(12) -0.1341(8) 0.172(6) Uiso 0.45 1 d PD A 1 F3A F 0.9238(18) 0.5605(13) -0.0813(5) 0.172(6) Uiso 0.45 1 d PD A 1 F4A F 1.0483(14) 0.5228(12) -0.1181(9) 0.172(6) Uiso 0.45 1 d PD A 1 F5A F 0.9005(19) 0.5141(11) -0.1436(8) 0.172(6) Uiso 0.45 1 d PD A 1 F6A F 1.0272(18) 0.6365(11) -0.1082(8) 0.172(6) Uiso 0.45 1 d PD A 1 C1S C 0.197(4) 0.810(2) -0.0587(17) 0.135(5) Uiso 0.25 1 d PD B 2 H1SA H 0.2452 0.8284 -0.0777 0.162 Uiso 0.25 1 calc PR B 2 Cl1S Cl 0.1264(19) 0.7689(13) -0.0902(8) 0.135(5) Uiso 0.25 1 d PD B 2 Cl2S Cl 0.2647(19) 0.7637(13) -0.0285(8) 0.135(5) Uiso 0.25 1 d PD B 2 Cl3S Cl 0.155(2) 0.8813(12) -0.0394(8) 0.135(5) Uiso 0.25 1 d PD B 2 C2S C 0.137(4) 0.784(3) -0.0753(10) 0.133(5) Uiso 0.25 1 d PD C 3 H2SA H 0.0868 0.7505 -0.0835 0.160 Uiso 0.25 1 calc PR C 3 Cl4S Cl 0.0742(18) 0.8452(14) -0.0542(8) 0.133(5) Uiso 0.25 1 d PD C 3 Cl5S Cl 0.1862(19) 0.8022(14) -0.1191(7) 0.133(5) Uiso 0.25 1 d PD C 3 Cl6S Cl 0.202(2) 0.7385(14) -0.0436(8) 0.133(5) Uiso 0.25 1 d PD C 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 Pt1 0.0341(3) 0.0365(3) 0.0442(3) 0.0012(2) -0.0069(2) -0.0024(2) Pt2 0.0339(2) 0.0389(3) 0.0450(3) 0.0013(2) -0.0077(2) -0.0028(2) S1 0.0407(17) 0.0463(19) 0.0439(18) 0.0042(15) -0.0112(14) -0.0071(14) S2 0.0391(17) 0.0469(19) 0.0395(17) -0.0017(14) -0.0015(14) -0.0072(14) Br1 0.0829(13) 0.1218(18) 0.1091(16) 0.0144(14) -0.0328(12) 0.0313(13) Sn1 0.0403(5) 0.0470(6) 0.0705(7) -0.0037(5) -0.0084(5) 0.0016(4) C1 0.037(8) 0.075(11) 0.112(15) 0.009(10) 0.012(9) 0.007(8) C8 0.054(10) 0.075(12) 0.112(15) 0.015(11) -0.020(10) 0.005(9) P1 0.0343(17) 0.0439(19) 0.051(2) -0.0028(16) -0.0084(15) -0.0053(14) P2 0.0374(17) 0.055(2) 0.0462(19) 0.0018(18) -0.0044(14) -0.0025(17) P3 0.0451(19) 0.044(2) 0.047(2) -0.0035(16) -0.0093(16) -0.0069(16) P4 0.0359(17) 0.046(2) 0.0444(19) 0.0065(16) -0.0054(14) -0.0041(15) C1A 0.034(7) 0.054(9) 0.061(9) -0.010(7) -0.006(6) -0.008(6) C2A 0.073(11) 0.070(12) 0.074(12) 0.000(9) -0.010(9) -0.005(9) C3A 0.098(15) 0.118(18) 0.059(12) 0.013(12) -0.002(11) -0.036(14) C4A 0.119(17) 0.14(2) 0.029(9) 0.001(12) 0.019(10) -0.046(16) C5A 0.090(13) 0.14(2) 0.039(10) -0.027(12) 0.019(9) -0.030(13) C6A 0.059(10) 0.077(12) 0.069(11) -0.009(9) -0.008(8) -0.020(9) C1B 0.044(8) 0.050(9) 0.061(9) 0.002(7) -0.005(7) 0.005(6) C2B 0.043(8) 0.067(11) 0.089(12) 0.000(9) -0.014(8) -0.005(8) C3B 0.042(10) 0.14(2) 0.105(15) 0.006(14) -0.022(9) 0.018(12) C4B 0.044(10) 0.086(16) 0.17(2) 0.013(15) -0.010(12) 0.014(10) C5B 0.071(12) 0.067(12) 0.138(19) -0.001(12) 0.012(12) 0.010(10) C6B 0.043(8) 0.057(10) 0.116(14) 0.012(10) -0.014(9) 0.006(7) C1C 0.037(7) 0.043(8) 0.065(9) -0.015(7) 0.008(6) -0.013(6) C2C 0.055(10) 0.092(13) 0.069(11) -0.022(10) 0.004(8) -0.016(9) C3C 0.071(12) 0.079(14) 0.14(2) -0.047(14) 0.031(13) -0.045(11) C4C 0.13(2) 0.057(13) 0.13(2) -0.029(13) 0.063(17) -0.052(13) C5C 0.14(2) 0.082(15) 0.104(17) -0.003(13) 0.021(15) -0.019(15) C6C 0.108(14) 0.035(8) 0.063(10) -0.004(8) 0.028(9) -0.019(8) C1D 0.046(8) 0.067(10) 0.051(9) 0.019(8) 0.000(7) -0.010(7) C2D 0.064(10) 0.081(12) 0.066(11) 0.025(9) 0.006(8) -0.007(9) C3D 0.062(11) 0.088(14) 0.104(16) 0.053(12) -0.015(10) 0.003(10) C4D 0.093(16) 0.106(18) 0.078(15) 0.030(13) -0.030(12) -0.027(13) C5D 0.13(2) 0.12(2) 0.089(16) 0.006(15) -0.039(15) -0.034(17) C6D 0.082(12) 0.094(14) 0.063(11) 0.017(10) -0.017(9) -0.009(10) C1E 0.040(7) 0.070(10) 0.043(8) 0.011(7) -0.003(6) -0.015(7) C2E 0.042(8) 0.082(12) 0.070(10) 0.035(9) -0.009(7) -0.015(8) C3E 0.054(10) 0.112(16) 0.090(14) 0.025(12) -0.010(9) -0.014(11) C4E 0.067(12) 0.109(17) 0.113(16) 0.051(13) -0.034(11) -0.048(12) C5E 0.081(13) 0.096(15) 0.106(16) 0.032(12) -0.003(12) -0.037(12) C6E 0.051(9) 0.105(14) 0.055(10) 0.019(10) 0.002(7) 0.001(9) C1F 0.050(8) 0.070(10) 0.042(8) -0.021(7) -0.007(7) 0.005(7) C2F 0.057(10) 0.147(19) 0.060(11) -0.044(12) -0.003(8) 0.013(11) C3F 0.069(16) 0.22(4) 0.13(2) -0.11(3) -0.008(14) 0.03(2) C4F 0.078(19) 0.13(2) 0.26(4) -0.14(3) -0.05(2) 0.034(17) C5F 0.074(13) 0.055(12) 0.20(3) -0.047(14) -0.015(15) 0.017(10) C6F 0.063(10) 0.058(10) 0.090(13) -0.023(10) -0.009(9) 0.003(8) C1G 0.066(10) 0.039(8) 0.068(10) 0.003(7) -0.025(8) -0.009(7) C2G 0.060(10) 0.078(12) 0.073(11) -0.022(9) -0.016(8) 0.007(9) C3G 0.068(12) 0.094(15) 0.110(16) -0.008(12) -0.020(11) 0.031(11) C4G 0.058(12) 0.14(2) 0.15(2) -0.009(18) -0.045(14) 0.015(14) C5G 0.066(12) 0.107(16) 0.141(19) -0.015(15) -0.078(13) -0.006(12) C6G 0.075(11) 0.085(13) 0.060(10) -0.013(9) -0.019(9) -0.010(10) C1H 0.054(8) 0.060(9) 0.034(7) -0.006(7) -0.006(6) -0.013(7) C2H 0.086(12) 0.072(11) 0.056(10) -0.003(9) -0.016(9) -0.025(10) C3H 0.14(2) 0.092(16) 0.069(14) 0.008(12) -0.029(13) -0.039(14) C4H 0.14(2) 0.18(3) 0.055(13) -0.009(16) 0.001(14) -0.10(2) C5H 0.096(16) 0.13(2) 0.073(15) -0.025(14) 0.012(12) -0.037(15) C6H 0.055(9) 0.075(11) 0.066(11) -0.009(9) -0.004(8) -0.019(8) C1I 0.060(9) 0.034(7) 0.060(9) 0.004(6) -0.017(7) -0.005(6) C2I 0.056(9) 0.055(9) 0.060(9) -0.008(8) -0.009(7) -0.010(7) C3I 0.135(19) 0.055(11) 0.093(14) -0.001(10) -0.048(13) -0.012(11) C4I 0.15(2) 0.047(11) 0.083(13) 0.006(9) -0.025(13) 0.025(12) C5I 0.086(13) 0.070(13) 0.103(15) -0.009(11) -0.025(11) 0.021(11) C6I 0.051(9) 0.055(10) 0.089(12) -0.021(9) -0.003(8) 0.009(7) C1J 0.041(7) 0.047(8) 0.046(8) -0.003(6) -0.002(6) -0.014(6) C2J 0.050(9) 0.076(11) 0.053(9) 0.020(8) 0.001(7) -0.012(8) C3J 0.073(12) 0.084(14) 0.093(14) 0.008(11) -0.013(10) -0.043(11) C4J 0.104(16) 0.085(15) 0.096(15) 0.000(12) 0.005(12) -0.049(13) C5J 0.101(15) 0.055(11) 0.089(13) 0.018(9) -0.018(11) -0.024(10) C6J 0.088(12) 0.036(8) 0.065(10) 0.001(7) -0.022(9) -0.005(8) C1K 0.026(6) 0.047(8) 0.059(9) 0.004(7) -0.009(6) 0.001(6) C2K 0.046(8) 0.064(10) 0.063(10) 0.023(8) -0.006(7) 0.002(7) C3K 0.067(12) 0.103(15) 0.093(14) 0.042(12) -0.012(10) 0.004(11) C4K 0.061(12) 0.108(16) 0.118(17) 0.044(14) -0.034(12) 0.003(11) C5K 0.052(10) 0.089(14) 0.129(18) 0.010(13) -0.005(11) 0.017(10) C6K 0.053(9) 0.071(11) 0.058(9) 0.018(8) -0.015(7) 0.005(8) C1L 0.058(9) 0.053(9) 0.038(7) 0.007(6) 0.001(6) 0.000(7) C2L 0.049(9) 0.081(12) 0.079(12) 0.001(9) 0.003(8) 0.016(8) C3L 0.058(10) 0.101(15) 0.095(14) 0.002(13) 0.001(10) 0.014(11) C4L 0.098(15) 0.106(16) 0.062(12) -0.009(11) 0.026(11) 0.018(13) C5L 0.097(14) 0.070(11) 0.051(10) 0.000(8) 0.017(9) -0.009(10) C6L 0.074(11) 0.058(10) 0.056(10) 0.010(8) 0.004(8) -0.003(8) P5 0.093(4) 0.112(5) 0.093(4) 0.015(4) 0.004(3) -0.005(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 Pt1 P1 2.302(3) . ? Pt1 P2 2.333(4) . ? Pt1 S2 2.370(3) . ? Pt1 S1 2.372(3) . ? Pt2 P3 2.317(3) . ? Pt2 P4 2.318(3) . ? Pt2 S1 2.375(3) . ? Pt2 S2 2.381(3) . ? S1 Sn1 2.524(4) . ? S2 Sn1 2.761(3) . ? Br1 Sn1 2.612(2) . ? Sn1 C8 2.161(17) . ? Sn1 C1 2.170(15) . ? C1 C2 1.533(19) . ? C2 C3 1.3900 . ? C2 C7 1.3900 . ? C3 C4 1.3900 . ? C4 C5 1.3900 . ? C5 C6 1.3900 . ? C6 C7 1.3900 . ? C8 C9 1.506(19) . ? C9 C10 1.3900 . ? C9 C14 1.3900 . ? C10 C11 1.3900 . ? C11 C12 1.3900 . ? C12 C13 1.3900 . ? C13 C14 1.3900 . ? P1 C1C 1.817(13) . ? P1 C1B 1.834(14) . ? P1 C1A 1.843(15) . ? P2 C1D 1.837(14) . ? P2 C1E 1.842(13) . ? P2 C1F 1.844(15) . ? P3 C1I 1.810(14) . ? P3 C1G 1.820(15) . ? P3 C1H 1.866(14) . ? P4 C1K 1.822(12) . ? P4 C1J 1.848(13) . ? P4 C1L 1.881(14) . ? C1A C2A 1.38(2) . ? C1A C6A 1.41(2) . ? C2A C3A 1.42(2) . ? C3A C4A 1.38(3) . ? C4A C5A 1.34(3) . ? C5A C6A 1.39(2) . ? C1B C6B 1.38(2) . ? C1B C2B 1.385(19) . ? C2B C3B 1.41(2) . ? C3B C4B 1.37(3) . ? C4B C5B 1.38(2) . ? C5B C6B 1.41(2) . ? C1C C6C 1.38(2) . ? C1C C2C 1.412(19) . ? C2C C3C 1.39(2) . ? C3C C4C 1.34(3) . ? C4C C5C 1.41(3) . ? C5C C6C 1.39(2) . ? C1D C6D 1.39(2) . ? C1D C2D 1.39(2) . ? C2D C3D 1.40(2) . ? C3D C4D 1.36(3) . ? C4D C5D 1.32(3) . ? C5D C6D 1.39(3) . ? C1E C6E 1.40(2) . ? C1E C2E 1.397(19) . ? C2E C3E 1.41(2) . ? C3E C4E 1.36(3) . ? C4E C5E 1.36(3) . ? C5E C6E 1.39(2) . ? C1F C2F 1.38(2) . ? C1F C6F 1.39(2) . ? C2F C3F 1.41(3) . ? C3F C4F 1.37(4) . ? C4F C5F 1.34(4) . ? C5F C6F 1.36(2) . ? C1G C2G 1.36(2) . ? C1G C6G 1.401(19) . ? C2G C3G 1.38(2) . ? C3G C4G 1.37(3) . ? C4G C5G 1.38(3) . ? C5G C6G 1.41(2) . ? C1H C6H 1.38(2) . ? C1H C2H 1.39(2) . ? C2H C3H 1.40(3) . ? C3H C4H 1.39(3) . ? C4H C5H 1.33(3) . ? C5H C6H 1.38(3) . ? C1I C2I 1.381(18) . ? C1I C6I 1.417(19) . ? C2I C3I 1.38(2) . ? C3I C4I 1.39(3) . ? C4I C5I 1.38(3) . ? C5I C6I 1.36(2) . ? C1J C6J 1.362(19) . ? C1J C2J 1.381(18) . ? C2J C3J 1.39(2) . ? C3J C4J 1.36(3) . ? C4J C5J 1.37(3) . ? C5J C6J 1.39(2) . ? C1K C2K 1.386(18) . ? C1K C6K 1.401(19) . ? C2K C3K 1.37(2) . ? C3K C4K 1.36(3) . ? C4K C5K 1.39(3) . ? C5K C6K 1.39(2) . ? C1L C2L 1.38(2) . ? C1L C6L 1.40(2) . ? C2L C3L 1.39(2) . ? C3L C4L 1.38(3) . ? C4L C5L 1.37(2) . ? C5L C6L 1.37(2) . ? P5 F2 1.543(12) . ? P5 F6A 1.548(13) . ? P5 F3A 1.556(12) . ? P5 F2A 1.563(13) . ? P5 F3 1.570(12) . ? P5 F6 1.574(12) . ? P5 F5 1.583(12) . ? P5 F1 1.590(12) . ? P5 F4A 1.597(13) . ? P5 F1A 1.599(12) . ? P5 F5A 1.610(13) . ? P5 F4 1.612(12) . ? F1 F4A 1.26(3) . ? F1 F6A 1.50(3) . ? F1 F3A 1.66(3) . ? F2 F4A 1.23(3) . ? F2 F5A 1.24(3) . ? F3 F2A 1.03(3) . ? F3 F5A 1.61(3) . ? F3 F1A 1.70(3) . ? F4 F6A 1.31(3) . ? F4 F2A 1.37(3) . ? F5 F3A 0.82(3) . ? F5 F5A 1.63(3) . ? F6 F1A 0.96(3) . ? F6 F6A 1.46(3) . ? C1S Cl2S 1.62(2) . ? C1S Cl3S 1.62(2) . ? C1S Cl1S 1.62(2) . ? C2S Cl6S 1.63(2) . ? C2S Cl5S 1.63(2) . ? C2S Cl4S 1.63(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 P1 Pt1 P2 100.04(12) . . ? P1 Pt1 S2 92.25(12) . . ? P2 Pt1 S2 166.93(12) . . ? P1 Pt1 S1 170.99(13) . . ? P2 Pt1 S1 88.64(12) . . ? S2 Pt1 S1 79.31(11) . . ? P3 Pt2 P4 100.88(13) . . ? P3 Pt2 S1 91.49(12) . . ? P4 Pt2 S1 167.62(12) . . ? P3 Pt2 S2 170.38(12) . . ? P4 Pt2 S2 88.62(12) . . ? S1 Pt2 S2 79.03(11) . . ? Pt1 S1 Pt2 86.87(11) . . ? Pt1 S1 Sn1 90.08(11) . . ? Pt2 S1 Sn1 86.31(11) . . ? Pt1 S2 Pt2 86.77(11) . . ? Pt1 S2 Sn1 84.62(10) . . ? Pt2 S2 Sn1 81.03(9) . . ? C8 Sn1 C1 117.2(7) . . ? C8 Sn1 S1 115.8(5) . . ? C1 Sn1 S1 124.3(5) . . ? C8 Sn1 Br1 102.5(5) . . ? C1 Sn1 Br1 94.4(5) . . ? S1 Sn1 Br1 89.89(10) . . ? C8 Sn1 S2 90.9(4) . . ? C1 Sn1 S2 93.5(5) . . ? S1 Sn1 S2 69.70(10) . . ? Br1 Sn1 S2 159.08(10) . . ? C2 C1 Sn1 111.1(10) . . ? C3 C2 C7 120.0 . . ? C3 C2 C1 121.8(12) . . ? C7 C2 C1 118.2(12) . . ? C4 C3 C2 120.0 . . ? C3 C4 C5 120.0 . . ? C6 C5 C4 120.0 . . ? C7 C6 C5 120.0 . . ? C6 C7 C2 120.0 . . ? C9 C8 Sn1 121.1(10) . . ? C10 C9 C14 120.0 . . ? C10 C9 C8 117.2(14) . . ? C14 C9 C8 122.8(14) . . ? C11 C10 C9 120.0 . . ? C10 C11 C12 120.0 . . ? C13 C12 C11 120.0 . . ? C14 C13 C12 120.0 . . ? C13 C14 C9 120.0 . . ? C1C P1 C1B 108.2(6) . . ? C1C P1 C1A 102.1(6) . . ? C1B P1 C1A 102.0(7) . . ? C1C P1 Pt1 113.5(5) . . ? C1B P1 Pt1 115.6(5) . . ? C1A P1 Pt1 114.1(4) . . ? C1D P2 C1E 103.7(6) . . ? C1D P2 C1F 106.2(7) . . ? C1E P2 C1F 102.1(7) . . ? C1D P2 Pt1 111.6(5) . . ? C1E P2 Pt1 121.5(5) . . ? C1F P2 Pt1 110.4(5) . . ? C1I P3 C1G 107.9(6) . . ? C1I P3 C1H 103.0(7) . . ? C1G P3 C1H 101.9(7) . . ? C1I P3 Pt2 114.8(5) . . ? C1G P3 Pt2 112.5(5) . . ? C1H P3 Pt2 115.5(4) . . ? C1K P4 C1J 104.5(6) . . ? C1K P4 C1L 103.7(6) . . ? C1J P4 C1L 103.5(6) . . ? C1K P4 Pt2 110.9(4) . . ? C1J P4 Pt2 119.3(4) . . ? C1L P4 Pt2 113.5(4) . . ? C2A C1A C6A 118.1(15) . . ? C2A C1A P1 122.8(12) . . ? C6A C1A P1 118.8(12) . . ? C1A C2A C3A 120.0(18) . . ? C4A C3A C2A 119.7(19) . . ? C5A C4A C3A 120.6(17) . . ? C4A C5A C6A 121(2) . . ? C5A C6A C1A 120.9(18) . . ? C6B C1B C2B 119.3(14) . . ? C6B C1B P1 116.9(11) . . ? C2B C1B P1 123.7(12) . . ? C1B C2B C3B 119.6(17) . . ? C4B C3B C2B 120.7(17) . . ? C3B C4B C5B 119.8(17) . . ? C4B C5B C6B 119.8(18) . . ? C1B C6B C5B 120.6(15) . . ? C6C C1C C2C 118.3(14) . . ? C6C C1C P1 121.1(11) . . ? C2C C1C P1 120.6(13) . . ? C3C C2C C1C 120.8(19) . . ? C4C C3C C2C 121(2) . . ? C3C C4C C5C 118.6(19) . . ? C6C C5C C4C 122(2) . . ? C1C C6C C5C 119.7(18) . . ? C6D C1D C2D 117.6(15) . . ? C6D C1D P2 123.6(13) . . ? C2D C1D P2 118.7(12) . . ? C1D C2D C3D 120.8(18) . . ? C4D C3D C2D 120(2) . . ? C5D C4D C3D 120(2) . . ? C4D C5D C6D 122(2) . . ? C1D C6D C5D 119(2) . . ? C6E C1E C2E 119.0(13) . . ? C6E C1E P2 121.2(11) . . ? C2E C1E P2 119.9(11) . . ? C1E C2E C3E 119.2(15) . . ? C4E C3E C2E 119.8(17) . . ? C3E C4E C5E 122.5(17) . . ? C4E C5E C6E 118.4(18) . . ? C5E C6E C1E 121.0(16) . . ? C2F C1F C6F 119.2(17) . . ? C2F C1F P2 121.6(15) . . ? C6F C1F P2 119.2(11) . . ? C1F C2F C3F 119(2) . . ? C4F C3F C2F 120(3) . . ? C5F C4F C3F 119(3) . . ? C4F C5F C6F 123(3) . . ? C5F C6F C1F 119.8(19) . . ? C2G C1G C6G 119.1(15) . . ? C2G C1G P3 120.3(11) . . ? C6G C1G P3 120.4(13) . . ? C1G C2G C3G 121.9(16) . . ? C4G C3G C2G 120.3(19) . . ? C3G C4G C5G 119.1(18) . . ? C4G C5G C6G 121.0(18) . . ? C1G C6G C5G 118.5(18) . . ? C6H C1H C2H 119.7(15) . . ? C6H C1H P3 123.1(12) . . ? C2H C1H P3 117.2(12) . . ? C1H C2H C3H 119.4(19) . . ? C4H C3H C2H 119(2) . . ? C5H C4H C3H 121(2) . . ? C4H C5H C6H 121(2) . . ? C1H C6H C5H 120.0(19) . . ? C2I C1I C6I 116.1(13) . . ? C2I C1I P3 127.4(11) . . ? C6I C1I P3 116.6(11) . . ? C1I C2I C3I 121.7(15) . . ? C2I C3I C4I 120.0(18) . . ? C5I C4I C3I 119.6(17) . . ? C6I C5I C4I 119.5(17) . . ? C5I C6I C1I 122.9(16) . . ? C6J C1J C2J 117.9(13) . . ? C6J C1J P4 123.0(10) . . ? C2J C1J P4 119.2(11) . . ? C1J C2J C3J 122.0(16) . . ? C4J C3J C2J 118.3(17) . . ? C3J C4J C5J 121.0(17) . . ? C4J C5J C6J 119.5(17) . . ? C1J C6J C5J 121.2(15) . . ? C2K C1K C6K 117.8(12) . . ? C2K C1K P4 122.2(10) . . ? C6K C1K P4 120.0(10) . . ? C3K C2K C1K 121.8(15) . . ? C4K C3K C2K 120.3(18) . . ? C3K C4K C5K 119.8(17) . . ? C6K C5K C4K 120.1(18) . . ? C5K C6K C1K 120.2(15) . . ? C2L C1L C6L 119.0(14) . . ? C2L C1L P4 122.0(12) . . ? C6L C1L P4 118.9(11) . . ? C1L C2L C3L 120.3(17) . . ? C4L C3L C2L 119.9(17) . . ? C5L C4L C3L 120.1(17) . . ? C6L C5L C4L 120.2(18) . . ? C5L C6L C1L 120.5(16) . . ? F2 P5 F6A 131.1(11) . . ? F2 P5 F3A 106.8(12) . . ? F6A P5 F3A 92.4(8) . . ? F2 P5 F2A 129.8(11) . . ? F6A P5 F2A 92.8(8) . . ? F3A P5 F2A 91.5(8) . . ? F2 P5 F3 92.6(7) . . ? F6A P5 F3 119.8(11) . . ? F3A P5 F3 114.7(12) . . ? F2A P5 F3 38.3(10) . . ? F2 P5 F6 91.8(7) . . ? F6A P5 F6 55.6(11) . . ? F3A P5 F6 147.1(11) . . ? F2A P5 F6 97.1(12) . . ? F3 P5 F6 90.6(7) . . ? F2 P5 F5 91.1(7) . . ? F6A P5 F5 121.4(11) . . ? F3A P5 F5 30.2(11) . . ? F2A P5 F5 82.1(12) . . ? F3 P5 F5 90.6(7) . . ? F6 P5 F5 176.9(9) . . ? F2 P5 F1 91.6(7) . . ? F6A P5 F1 57.1(11) . . ? F3A P5 F1 63.8(11) . . ? F2A P5 F1 137.6(11) . . ? F3 P5 F1 175.8(9) . . ? F6 P5 F1 89.4(7) . . ? F5 P5 F1 89.2(7) . . ? F2 P5 F4A 46.0(10) . . ? F6A P5 F4A 90.7(7) . . ? F3A P5 F4A 90.5(7) . . ? F2A P5 F4A 175.8(9) . . ? F3 P5 F4A 137.6(11) . . ? F6 P5 F4A 83.1(12) . . ? F5 P5 F4A 97.9(12) . . ? F1 P5 F4A 46.6(10) . . ? F2 P5 F1A 70.4(12) . . ? F6A P5 F1A 90.1(7) . . ? F3A P5 F1A 177.1(9) . . ? F2A P5 F1A 89.7(7) . . ? F3 P5 F1A 65.0(11) . . ? F6 P5 F1A 35.1(10) . . ? F5 P5 F1A 147.7(11) . . ? F1 P5 F1A 116.7(11) . . ? F4A P5 F1A 88.0(7) . . ? F2 P5 F5A 46.1(10) . . ? F6A P5 F5A 177.0(9) . . ? F3A P5 F5A 89.9(7) . . ? F2A P5 F5A 89.0(7) . . ? F3 P5 F5A 60.8(11) . . ? F6 P5 F5A 121.8(11) . . ? F5 P5 F5A 61.2(11) . . ? F1 P5 F5A 122.5(11) . . ? F4A P5 F5A 87.3(7) . . ? F1A P5 F5A 87.5(7) . . ? F2 P5 F4 178.6(9) . . ? F6A P5 F4 48.8(10) . . ? F3A P5 F4 71.9(12) . . ? F2A P5 F4 51.1(10) . . ? F3 P5 F4 88.5(7) . . ? F6 P5 F4 89.1(7) . . ? F5 P5 F4 88.1(7) . . ? F1 P5 F4 87.3(7) . . ? F4A P5 F4 133.1(10) . . ? F1A P5 F4 110.8(12) . . ? F5A P5 F4 134.0(10) . . ? F4A F1 F6A 108.0(15) . . ? F4A F1 P5 67.0(8) . . ? F6A F1 P5 60.0(7) . . ? F4A F1 F3A 99.1(14) . . ? F6A F1 F3A 90.1(12) . . ? P5 F1 F3A 57.1(7) . . ? F4A F2 F5A 127.8(18) . . ? F4A F2 P5 69.3(8) . . ? F5A F2 P5 69.8(8) . . ? F2A F3 P5 70.5(9) . . ? F2A F3 F5A 113.2(18) . . ? P5 F3 F5A 60.8(7) . . ? F2A F3 F1A 106.9(17) . . ? P5 F3 F1A 58.3(7) . . ? F5A F3 F1A 84.1(11) . . ? F6A F4 F2A 114.7(15) . . ? F6A F4 P5 63.1(7) . . ? F2A F4 P5 62.6(7) . . ? F3A F5 P5 73.1(11) . . ? F3A F5 F5A 129.4(17) . . ? P5 F5 F5A 60.2(7) . . ? F1A F6 F6A 133.8(14) . . ? F1A F6 P5 73.9(10) . . ? F6A F6 P5 61.3(7) . . ? F6 F1A P5 71.0(9) . . ? F6 F1A F3 111.1(18) . . ? P5 F1A F3 56.6(7) . . ? F3 F2A F4 135.1(15) . . ? F3 F2A P5 71.2(9) . . ? F4 F2A P5 66.3(8) . . ? F5 F3A P5 76.7(11) . . ? F5 F3A F1 124(2) . . ? P5 F3A F1 59.1(7) . . ? F2 F4A F1 129.0(13) . . ? F2 F4A P5 64.7(7) . . ? F1 F4A P5 66.4(8) . . ? F2 F5A F3 103.7(14) . . ? F2 F5A P5 64.1(7) . . ? F3 F5A P5 58.4(7) . . ? F2 F5A F5 101.5(14) . . ? F3 F5A F5 87.7(11) . . ? P5 F5A F5 58.6(7) . . ? F4 F6A F6 107.9(15) . . ? F4 F6A F1 103.8(15) . . ? F6 F6A F1 97.7(13) . . ? F4 F6A P5 68.2(8) . . ? F6 F6A P5 63.1(7) . . ? F1 F6A P5 62.8(7) . . ? Cl2S C1S Cl3S 116(2) . . ? Cl2S C1S Cl1S 117(2) . . ? Cl3S C1S Cl1S 116(2) . . ? Cl6S C2S Cl5S 116(2) . . ? Cl6S C2S Cl4S 115(2) . . ? Cl5S C2S Cl4S 116(2) . . ? _diffrn_measured_fraction_theta_max 0.967 _diffrn_reflns_theta_full 25.68 _diffrn_measured_fraction_theta_full 0.967 _refine_diff_density_max 2.105 _refine_diff_density_min -0.822 _refine_diff_density_rms 0.157