data_shelxl _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C48 H54 Bi O6 P3 S6' _chemical_formula_sum 'C48 H54 Bi O6 P3 S6' _chemical_formula_weight 1221.23 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'P' 'P' 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'S' 'S' 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Bi' 'Bi' -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting 'Monoclinic' _symmetry_space_group_name_H-M 'P 21/c' _symmetry_space_group_name_Hall '-P 2ybc' 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 13.0760(10) _cell_length_b 21.6280(14) _cell_length_c 19.3220(13) _cell_angle_alpha 90.00 _cell_angle_beta 96.302(3) _cell_angle_gamma 90.00 _cell_volume 5431.4(7) _cell_formula_units_Z 4 _cell_measurement_temperature 296(2) _cell_measurement_reflns_used 6691 _cell_measurement_theta_min 2.45 _cell_measurement_theta_max 21.42 _exptl_crystal_description 'Prism' _exptl_crystal_colour 'Yellow' _exptl_crystal_size_max 0.11 _exptl_crystal_size_mid 0.08 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.493 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2456 _exptl_absorpt_coefficient_mu 3.609 _exptl_absorpt_correction_type 'Multi-scan' _exptl_absorpt_correction_T_min 0.6024 _exptl_absorpt_correction_T_max 0.7453 _exptl_absorpt_process_details 'SADABS-2014/2 - Bruker AXS area detector scaling and absorption correction' _exptl_special_details ; ? ; _diffrn_ambient_temperature 296(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 46017 _diffrn_reflns_av_R_equivalents 0.0694 _diffrn_reflns_av_sigmaI/netI 0.0661 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -25 _diffrn_reflns_limit_k_max 26 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_theta_min 1.42 _diffrn_reflns_theta_max 26.21 _reflns_number_total 10867 _reflns_number_gt 7639 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker APEX2' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick 2008)' _computing_structure_refinement 'SHELXL-2014 (Sheldrick 2014)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker 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^)+(0.0287P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment none _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 10867 _refine_ls_number_parameters 589 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0689 _refine_ls_R_factor_gt 0.0380 _refine_ls_wR_factor_ref 0.0797 _refine_ls_wR_factor_gt 0.0698 _refine_ls_goodness_of_fit_ref 0.976 _refine_ls_restrained_S_all 0.976 _refine_ls_shift/su_max 0.004 _refine_ls_shift/su_mean 0.001 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 C1 C 0.7208(4) -0.2094(2) 0.8882(3) 0.0505(12) Uani 1 1 d . . . C2 C 0.6455(4) -0.2459(2) 0.9106(3) 0.0537(13) Uani 1 1 d . . . H2 H 0.5767 -0.2394 0.8943 0.064 Uiso 1 1 calc R . . C3 C 0.6732(4) -0.2926(2) 0.9580(3) 0.0554(13) Uani 1 1 d . . . C4 C 0.7761(4) -0.3002(2) 0.9812(3) 0.0556(13) Uani 1 1 d . . . H4 H 0.7945 -0.3308 1.0140 0.067 Uiso 1 1 calc R . . C5 C 0.8525(4) -0.2647(2) 0.9583(3) 0.0563(13) Uani 1 1 d . . . C6 C 0.8234(4) -0.2182(2) 0.9099(3) 0.0608(15) Uani 1 1 d . . . H6 H 0.8729 -0.1935 0.8926 0.073 Uiso 1 1 calc R . . C7 C 0.5921(4) -0.3335(2) 0.9830(3) 0.0806(18) Uani 1 1 d . . . H7A H 0.6216 -0.3729 0.9964 0.121 Uiso 1 1 calc R . . H7B H 0.5373 -0.3391 0.9462 0.121 Uiso 1 1 calc R . . H7C H 0.5656 -0.3146 1.0223 0.121 Uiso 1 1 calc R . . C8 C 0.9644(4) -0.2755(3) 0.9815(3) 0.096(2) Uani 1 1 d . . . H8A H 0.9757 -0.3187 0.9911 0.144 Uiso 1 1 calc R . . H8B H 0.9844 -0.2520 1.0229 0.144 Uiso 1 1 calc R . . H8C H 1.0047 -0.2628 0.9454 0.144 Uiso 1 1 calc R . . C9 C 0.7742(4) -0.0489(3) 0.9741(2) 0.0500(12) Uani 1 1 d . . . C10 C 0.8259(4) -0.0822(3) 1.0258(3) 0.0676(16) Uani 1 1 d . . . H10 H 0.8183 -0.1249 1.0275 0.081 Uiso 1 1 calc R . . C11 C 0.8902(5) -0.0516(4) 1.0764(3) 0.0791(18) Uani 1 1 d . . . C12 C 0.8999(5) 0.0115(4) 1.0712(4) 0.092(2) Uani 1 1 d . . . H12 H 0.9427 0.0322 1.1052 0.110 Uiso 1 1 calc R . . C13 C 0.8495(5) 0.0450(3) 1.0186(4) 0.0749(17) Uani 1 1 d . . . C14 C 0.7842(4) 0.0138(3) 0.9692(3) 0.0597(14) Uani 1 1 d . . . H14 H 0.7474 0.0353 0.9329 0.072 Uiso 1 1 calc R . . C15 C 0.9478(6) -0.0878(4) 1.1363(4) 0.146(3) Uani 1 1 d . . . H15A H 1.0205 -0.0856 1.1330 0.219 Uiso 1 1 calc R . . H15B H 0.9261 -0.1302 1.1338 0.219 Uiso 1 1 calc R . . H15C H 0.9332 -0.0703 1.1798 0.219 Uiso 1 1 calc R . . C16 C 0.8662(5) 0.1142(3) 1.0150(4) 0.123(3) Uani 1 1 d . . . H16A H 0.8457 0.1333 1.0561 0.184 Uiso 1 1 calc R . . H16B H 0.8258 0.1306 0.9746 0.184 Uiso 1 1 calc R . . H16C H 0.9377 0.1224 1.0119 0.184 Uiso 1 1 calc R . . C17 C 1.0285(4) -0.1024(2) 0.6515(3) 0.0474(12) Uani 1 1 d . . . C18 C 0.9873(4) -0.1568(2) 0.6726(3) 0.0546(13) Uani 1 1 d . . . H18 H 0.9273 -0.1727 0.6489 0.066 Uiso 1 1 calc R . . C19 C 1.0371(4) -0.1877(2) 0.7301(3) 0.0621(15) Uani 1 1 d . . . C20 C 1.1254(5) -0.1625(3) 0.7637(3) 0.0781(18) Uani 1 1 d . . . H20 H 1.1586 -0.1830 0.8021 0.094 Uiso 1 1 calc R . . C21 C 1.1663(5) -0.1079(3) 0.7426(3) 0.0742(17) Uani 1 1 d . . . C22 C 1.1174(4) -0.0781(2) 0.6846(3) 0.0594(14) Uani 1 1 d . . . H22 H 1.1447 -0.0419 0.6684 0.071 Uiso 1 1 calc R . . C23 C 0.9931(4) -0.2482(2) 0.7538(3) 0.101(2) Uani 1 1 d . . . H23A H 1.0267 -0.2590 0.7989 0.151 Uiso 1 1 calc R . . H23B H 1.0042 -0.2802 0.7211 0.151 Uiso 1 1 calc R . . H23C H 0.9207 -0.2435 0.7565 0.151 Uiso 1 1 calc R . . C24 C 1.2646(5) -0.0814(3) 0.7802(4) 0.134(3) Uani 1 1 d . . . H24A H 1.3228 -0.0989 0.7611 0.201 Uiso 1 1 calc R . . H24B H 1.2682 -0.0913 0.8288 0.201 Uiso 1 1 calc R . . H24C H 1.2649 -0.0373 0.7744 0.201 Uiso 1 1 calc R . . C25 C 0.8075(4) -0.0084(2) 0.4708(2) 0.0424(11) Uani 1 1 d . . . C26 C 0.8251(4) -0.0540(2) 0.4251(2) 0.0498(12) Uani 1 1 d . . . H26 H 0.8860 -0.0765 0.4311 0.060 Uiso 1 1 calc R . . C27 C 0.7517(4) -0.0666(2) 0.3697(3) 0.0588(14) Uani 1 1 d . . . C28 C 0.6612(5) -0.0331(3) 0.3640(3) 0.0664(16) Uani 1 1 d . . . H28 H 0.6112 -0.0418 0.3273 0.080 Uiso 1 1 calc R . . C29 C 0.6421(4) 0.0130(3) 0.4108(3) 0.0616(14) Uani 1 1 d . . . C30 C 0.7185(4) 0.0255(2) 0.4649(3) 0.0520(13) Uani 1 1 d . . . H30 H 0.7092 0.0565 0.4969 0.062 Uiso 1 1 calc R . . C31 C 0.7700(5) -0.1160(3) 0.3180(3) 0.093(2) Uani 1 1 d . . . H31A H 0.7701 -0.0979 0.2727 0.140 Uiso 1 1 calc R . . H31B H 0.7164 -0.1465 0.3169 0.140 Uiso 1 1 calc R . . H31C H 0.8353 -0.1354 0.3314 0.140 Uiso 1 1 calc R . . C32 C 0.5419(4) 0.0483(3) 0.4045(4) 0.102(2) Uani 1 1 d . . . H32A H 0.5262 0.0627 0.3576 0.153 Uiso 1 1 calc R . . H32B H 0.5481 0.0830 0.4357 0.153 Uiso 1 1 calc R . . H32C H 0.4878 0.0216 0.4164 0.153 Uiso 1 1 calc R . . C33 C 0.5170(4) 0.1886(2) 0.7731(2) 0.0488(12) Uani 1 1 d . . . C34 C 0.5057(4) 0.1313(2) 0.8019(3) 0.0578(14) Uani 1 1 d . . . H34 H 0.5509 0.0994 0.7944 0.069 Uiso 1 1 calc R . . C35 C 0.4265(4) 0.1218(3) 0.8421(3) 0.0616(14) Uani 1 1 d . . . C36 C 0.3622(4) 0.1704(3) 0.8532(3) 0.0728(17) Uani 1 1 d . . . H36 H 0.3099 0.1644 0.8815 0.087 Uiso 1 1 calc R . . C37 C 0.3734(4) 0.2273(3) 0.8236(3) 0.0707(17) Uani 1 1 d . . . C38 C 0.4525(4) 0.2361(2) 0.7828(3) 0.0630(15) Uani 1 1 d . . . H38 H 0.4613 0.2743 0.7621 0.076 Uiso 1 1 calc R . . C39 C 0.4109(5) 0.0590(3) 0.8733(3) 0.089(2) Uani 1 1 d . . . H39A H 0.3913 0.0299 0.8367 0.133 Uiso 1 1 calc R . . H39B H 0.3577 0.0615 0.9037 0.133 Uiso 1 1 calc R . . H39C H 0.4739 0.0457 0.8993 0.133 Uiso 1 1 calc R . . C40 C 0.2996(5) 0.2798(3) 0.8332(3) 0.118(3) Uani 1 1 d . . . H40A H 0.2504 0.2668 0.8636 0.177 Uiso 1 1 calc R . . H40B H 0.2644 0.2912 0.7888 0.177 Uiso 1 1 calc R . . H40C H 0.3374 0.3147 0.8532 0.177 Uiso 1 1 calc R . . C41 C 0.7078(3) 0.2304(2) 0.6037(3) 0.0484(12) Uani 1 1 d . . . C42 C 0.7398(4) 0.2042(2) 0.5448(3) 0.0602(14) Uani 1 1 d . . . H42 H 0.7837 0.1702 0.5481 0.072 Uiso 1 1 calc R . . C43 C 0.7056(5) 0.2295(3) 0.4801(3) 0.0731(17) Uani 1 1 d . . . C44 C 0.6420(5) 0.2803(3) 0.4782(3) 0.0780(18) Uani 1 1 d . . . H44 H 0.6191 0.2972 0.4350 0.094 Uiso 1 1 calc R . . C45 C 0.6106(4) 0.3073(3) 0.5362(3) 0.0662(15) Uani 1 1 d . . . C46 C 0.6450(4) 0.2813(2) 0.6004(3) 0.0555(13) Uani 1 1 d . . . H46 H 0.6255 0.2985 0.6411 0.067 Uiso 1 1 calc R . . C47 C 0.7392(6) 0.2018(3) 0.4141(3) 0.112(3) Uani 1 1 d . . . H47A H 0.6838 0.1781 0.3907 0.168 Uiso 1 1 calc R . . H47B H 0.7976 0.1754 0.4258 0.168 Uiso 1 1 calc R . . H47C H 0.7576 0.2344 0.3840 0.168 Uiso 1 1 calc R . . C48 C 0.5444(5) 0.3646(3) 0.5319(4) 0.104(2) Uani 1 1 d . . . H48A H 0.5742 0.3953 0.5044 0.157 Uiso 1 1 calc R . . H48B H 0.5401 0.3804 0.5779 0.157 Uiso 1 1 calc R . . H48C H 0.4767 0.3544 0.5106 0.157 Uiso 1 1 calc R . . O1 O 0.6877(2) -0.16346(13) 0.83858(16) 0.0552(9) Uani 1 1 d . . . O2 O 0.7054(2) -0.08045(15) 0.92560(16) 0.0569(9) Uani 1 1 d . . . O3 O 0.9814(2) -0.07115(14) 0.59212(15) 0.0468(8) Uani 1 1 d . . . O4 O 0.8844(2) 0.00750(14) 0.52435(16) 0.0522(8) Uani 1 1 d . . . O5 O 0.5951(2) 0.20265(14) 0.73021(18) 0.0594(10) Uani 1 1 d . . . O6 O 0.7471(2) 0.20725(13) 0.66961(16) 0.0479(8) Uani 1 1 d . . . P1 P 0.71844(9) -0.09272(6) 0.84578(6) 0.0425(3) Uani 1 1 d . . . P2 P 0.89502(9) -0.02079(5) 0.59942(6) 0.0390(3) Uani 1 1 d . . . P3 P 0.68725(9) 0.16003(5) 0.71272(7) 0.0429(3) Uani 1 1 d . . . S1 S 0.61006(10) -0.04847(6) 0.78539(7) 0.0575(4) Uani 1 1 d . . . S2 S 0.85990(9) -0.07592(6) 0.82442(7) 0.0540(3) Uani 1 1 d . . . S3 S 0.76519(9) -0.06179(5) 0.62051(6) 0.0474(3) Uani 1 1 d . . . S4 S 0.94157(10) 0.04534(6) 0.66607(7) 0.0538(3) Uani 1 1 d . . . S5 S 0.63290(9) 0.09004(5) 0.65243(7) 0.0495(3) Uani 1 1 d . . . S6 S 0.77832(11) 0.13665(6) 0.79571(7) 0.0580(4) Uani 1 1 d . . . Bi1 Bi 0.768528(13) 0.014866(8) 0.730538(9) 0.03971(6) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1 0.062(3) 0.036(3) 0.050(3) 0.008(2) -0.008(3) -0.001(3) C2 0.052(3) 0.042(3) 0.065(4) 0.009(3) -0.003(3) 0.000(2) C3 0.069(4) 0.042(3) 0.056(3) 0.009(3) 0.010(3) -0.004(3) C4 0.069(4) 0.043(3) 0.053(3) 0.013(3) 0.003(3) 0.010(3) C5 0.058(3) 0.045(3) 0.065(4) 0.013(3) -0.003(3) 0.003(3) C6 0.066(4) 0.049(3) 0.067(4) 0.017(3) 0.003(3) -0.009(3) C7 0.079(4) 0.071(4) 0.092(5) 0.030(4) 0.007(4) -0.008(3) C8 0.064(4) 0.096(5) 0.124(6) 0.046(4) -0.014(4) 0.000(4) C9 0.045(3) 0.064(4) 0.041(3) 0.000(3) 0.004(2) -0.004(3) C10 0.068(4) 0.081(4) 0.055(4) 0.010(3) 0.014(3) 0.011(3) C11 0.056(4) 0.127(6) 0.052(4) 0.006(4) -0.008(3) 0.015(4) C12 0.056(4) 0.135(7) 0.080(5) -0.042(5) -0.012(3) 0.005(4) C13 0.058(4) 0.078(4) 0.088(5) -0.026(4) 0.004(3) 0.002(3) C14 0.053(3) 0.072(4) 0.052(3) 0.000(3) 0.001(3) -0.001(3) C15 0.114(6) 0.230(10) 0.083(6) 0.028(6) -0.036(5) 0.035(6) C16 0.106(6) 0.091(5) 0.169(8) -0.052(5) 0.005(5) -0.007(5) C17 0.047(3) 0.049(3) 0.048(3) 0.001(2) 0.010(2) 0.013(2) C18 0.045(3) 0.045(3) 0.074(4) -0.003(3) 0.007(3) 0.003(2) C19 0.067(4) 0.048(3) 0.074(4) 0.012(3) 0.020(3) 0.011(3) C20 0.081(4) 0.073(4) 0.076(4) 0.024(3) -0.013(3) 0.015(4) C21 0.075(4) 0.065(4) 0.076(4) 0.022(3) -0.021(3) -0.007(3) C22 0.056(3) 0.052(3) 0.068(4) 0.019(3) -0.008(3) -0.002(3) C23 0.088(5) 0.064(4) 0.152(7) 0.036(4) 0.020(5) 0.008(4) C24 0.126(7) 0.117(6) 0.139(7) 0.054(5) -0.075(5) -0.035(5) C25 0.043(3) 0.048(3) 0.035(3) 0.005(2) 0.002(2) -0.009(2) C26 0.058(3) 0.048(3) 0.044(3) 0.008(3) 0.011(3) 0.000(2) C27 0.075(4) 0.059(3) 0.045(3) -0.002(3) 0.016(3) -0.016(3) C28 0.071(4) 0.076(4) 0.048(3) 0.001(3) -0.012(3) -0.019(3) C29 0.049(3) 0.069(4) 0.064(4) 0.013(3) -0.007(3) -0.002(3) C30 0.052(3) 0.055(3) 0.048(3) -0.004(2) 0.002(2) -0.007(3) C31 0.138(6) 0.079(4) 0.064(4) -0.029(4) 0.022(4) -0.017(4) C32 0.062(4) 0.113(5) 0.122(6) -0.004(5) -0.027(4) 0.013(4) C33 0.048(3) 0.054(3) 0.045(3) -0.004(3) 0.011(2) 0.008(2) C34 0.051(3) 0.061(3) 0.064(4) -0.012(3) 0.018(3) 0.007(3) C35 0.066(4) 0.063(4) 0.058(4) -0.011(3) 0.014(3) -0.004(3) C36 0.059(4) 0.117(5) 0.045(3) -0.018(4) 0.016(3) 0.007(4) C37 0.066(4) 0.095(5) 0.051(4) -0.012(3) 0.006(3) 0.032(4) C38 0.067(4) 0.071(4) 0.051(3) -0.006(3) 0.003(3) 0.032(3) C39 0.100(5) 0.083(5) 0.088(5) -0.020(4) 0.037(4) -0.021(4) C40 0.106(6) 0.159(7) 0.094(5) -0.002(5) 0.036(5) 0.075(5) C41 0.041(3) 0.036(3) 0.066(4) 0.009(3) 0.000(3) -0.008(2) C42 0.068(4) 0.049(3) 0.067(4) -0.003(3) 0.023(3) -0.007(3) C43 0.093(5) 0.070(4) 0.058(4) 0.004(3) 0.018(4) -0.025(4) C44 0.086(5) 0.071(4) 0.075(5) 0.028(4) 0.000(4) -0.009(4) C45 0.064(4) 0.061(4) 0.072(4) 0.018(3) -0.003(3) 0.001(3) C46 0.056(3) 0.049(3) 0.062(4) 0.001(3) 0.008(3) -0.007(3) C47 0.172(8) 0.104(5) 0.067(5) -0.006(4) 0.043(5) -0.024(5) C48 0.098(5) 0.084(5) 0.128(6) 0.041(4) 0.000(5) 0.032(4) O1 0.069(2) 0.0421(19) 0.049(2) 0.0115(16) -0.0156(17) -0.0106(17) O2 0.061(2) 0.071(2) 0.040(2) 0.0037(17) 0.0095(17) -0.0201(18) O3 0.0452(19) 0.057(2) 0.0382(19) -0.0024(16) 0.0046(15) 0.0109(16) O4 0.0460(19) 0.066(2) 0.043(2) 0.0129(16) -0.0019(15) -0.0130(17) O5 0.058(2) 0.0430(19) 0.080(3) 0.0072(18) 0.022(2) 0.0181(16) O6 0.0433(18) 0.0414(18) 0.058(2) 0.0061(16) -0.0005(16) -0.0049(15) P1 0.0448(7) 0.0439(7) 0.0379(7) 0.0087(6) 0.0000(6) -0.0056(6) P2 0.0369(6) 0.0442(7) 0.0357(7) 0.0001(6) 0.0033(5) -0.0019(5) P3 0.0415(7) 0.0356(7) 0.0507(8) 0.0010(6) 0.0019(6) 0.0034(5) S1 0.0435(7) 0.0628(9) 0.0645(9) 0.0236(7) -0.0015(6) 0.0020(6) S2 0.0421(7) 0.0668(9) 0.0528(8) 0.0168(7) 0.0031(6) -0.0004(6) S3 0.0463(7) 0.0469(7) 0.0498(8) -0.0005(6) 0.0089(6) -0.0102(6) S4 0.0504(8) 0.0558(8) 0.0558(8) -0.0149(7) 0.0081(6) -0.0109(6) S5 0.0521(7) 0.0418(7) 0.0523(8) -0.0004(6) -0.0045(6) -0.0034(6) S6 0.0649(9) 0.0565(8) 0.0489(8) -0.0030(6) -0.0097(7) 0.0020(7) Bi1 0.04791(11) 0.03408(10) 0.03832(11) 0.00558(8) 0.01000(8) 0.00434(9) _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 C1 C2 1.368(6) . ? C1 C6 1.374(6) . ? C1 O1 1.415(5) . ? C2 C3 1.386(6) . ? C2 H2 0.9300 . ? C3 C4 1.381(7) . ? C3 C7 1.499(6) . ? C4 C5 1.370(6) . ? C4 H4 0.9300 . ? C5 C6 1.397(6) . ? C5 C8 1.502(7) . ? C6 H6 0.9300 . ? C7 H7A 0.9600 . ? C7 H7B 0.9600 . ? C7 H7C 0.9600 . ? C8 H8A 0.9600 . ? C8 H8B 0.9600 . ? C8 H8C 0.9600 . ? C9 C10 1.351(7) . ? C9 C14 1.366(7) . ? C9 O2 1.402(5) . ? C10 C11 1.385(8) . ? C10 H10 0.9300 . ? C11 C12 1.376(9) . ? C11 C15 1.527(8) . ? C12 C13 1.358(9) . ? C12 H12 0.9300 . ? C13 C14 1.385(7) . ? C13 C16 1.515(8) . ? C14 H14 0.9300 . ? C15 H15A 0.9600 . ? C15 H15B 0.9600 . ? C15 H15C 0.9600 . ? C16 H16A 0.9600 . ? C16 H16B 0.9600 . ? C16 H16C 0.9600 . ? C17 C22 1.369(7) . ? C17 C18 1.374(6) . ? C17 O3 1.413(5) . ? C18 C19 1.395(7) . ? C18 H18 0.9300 . ? C19 C20 1.374(7) . ? C19 C23 1.519(7) . ? C20 C21 1.379(7) . ? C20 H20 0.9300 . ? C21 C22 1.386(7) . ? C21 C24 1.517(8) . ? C22 H22 0.9300 . ? C23 H23A 0.9600 . ? C23 H23B 0.9600 . ? C23 H23C 0.9600 . ? C24 H24A 0.9600 . ? C24 H24B 0.9600 . ? C24 H24C 0.9600 . ? C25 C26 1.359(6) . ? C25 C30 1.369(6) . ? C25 O4 1.405(5) . ? C26 C27 1.384(7) . ? C26 H26 0.9300 . ? C27 C28 1.381(7) . ? C27 C31 1.500(7) . ? C28 C29 1.387(7) . ? C28 H28 0.9300 . ? C29 C30 1.391(7) . ? C29 C32 1.510(7) . ? C30 H30 0.9300 . ? C31 H31A 0.9600 . ? C31 H31B 0.9600 . ? C31 H31C 0.9600 . ? C32 H32A 0.9600 . ? C32 H32B 0.9600 . ? C32 H32C 0.9600 . ? C33 C38 1.355(6) . ? C33 C34 1.374(6) . ? C33 O5 1.417(5) . ? C34 C35 1.377(6) . ? C34 H34 0.9300 . ? C35 C36 1.377(7) . ? C35 C39 1.508(7) . ? C36 C37 1.372(8) . ? C36 H36 0.9300 . ? C37 C38 1.381(7) . ? C37 C40 1.515(7) . ? C38 H38 0.9300 . ? C39 H39A 0.9600 . ? C39 H39B 0.9600 . ? C39 H39C 0.9600 . ? C40 H40A 0.9600 . ? C40 H40B 0.9600 . ? C40 H40C 0.9600 . ? C41 C46 1.371(6) . ? C41 C42 1.377(6) . ? C41 O6 1.412(5) . ? C42 C43 1.392(7) . ? C42 H42 0.9300 . ? C43 C44 1.376(8) . ? C43 C47 1.518(7) . ? C44 C45 1.367(8) . ? C44 H44 0.9300 . ? C45 C46 1.391(7) . ? C45 C48 1.507(7) . ? C46 H46 0.9300 . ? C47 H47A 0.9600 . ? C47 H47B 0.9600 . ? C47 H47C 0.9600 . ? C48 H48A 0.9600 . ? C48 H48B 0.9600 . ? C48 H48C 0.9600 . ? O1 P1 1.584(3) . ? O2 P1 1.592(3) . ? O3 P2 1.586(3) . ? O4 P2 1.566(3) . ? O5 P3 1.582(3) . ? O6 P3 1.579(3) . ? P1 S2 1.9727(17) . ? P1 S1 1.9807(17) . ? P2 S4 1.9755(17) . ? P2 S3 1.9967(16) . ? P3 S6 1.9562(18) . ? P3 S5 1.9931(17) . ? S1 Bi1 2.7884(12) . ? S2 Bi1 2.8457(13) . ? S3 Bi1 2.6926(12) . ? S4 Bi1 2.7794(12) . ? S5 Bi1 2.7347(12) . ? S6 Bi1 2.9162(13) . ? 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 C2 C1 C6 122.4(4) . . ? C2 C1 O1 116.3(4) . . ? C6 C1 O1 121.3(4) . . ? C1 C2 C3 119.0(5) . . ? C1 C2 H2 120.5 . . ? C3 C2 H2 120.5 . . ? C4 C3 C2 118.4(5) . . ? C4 C3 C7 121.6(5) . . ? C2 C3 C7 120.0(5) . . ? C5 C4 C3 123.3(5) . . ? C5 C4 H4 118.4 . . ? C3 C4 H4 118.4 . . ? C4 C5 C6 117.7(5) . . ? C4 C5 C8 122.5(5) . . ? C6 C5 C8 119.8(5) . . ? C1 C6 C5 119.3(5) . . ? C1 C6 H6 120.4 . . ? C5 C6 H6 120.4 . . ? C3 C7 H7A 109.5 . . ? C3 C7 H7B 109.5 . . ? H7A C7 H7B 109.5 . . ? C3 C7 H7C 109.5 . . ? H7A C7 H7C 109.5 . . ? H7B C7 H7C 109.5 . . ? C5 C8 H8A 109.5 . . ? C5 C8 H8B 109.5 . . ? H8A C8 H8B 109.5 . . ? C5 C8 H8C 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? C10 C9 C14 122.4(5) . . ? C10 C9 O2 117.9(5) . . ? C14 C9 O2 119.7(5) . . ? C9 C10 C11 118.9(6) . . ? C9 C10 H10 120.5 . . ? C11 C10 H10 120.5 . . ? C12 C11 C10 118.4(6) . . ? C12 C11 C15 121.5(7) . . ? C10 C11 C15 120.1(7) . . ? C13 C12 C11 122.8(6) . . ? C13 C12 H12 118.6 . . ? C11 C12 H12 118.6 . . ? C12 C13 C14 117.9(6) . . ? C12 C13 C16 120.0(7) . . ? C14 C13 C16 122.1(7) . . ? C9 C14 C13 119.5(5) . . ? C9 C14 H14 120.2 . . ? C13 C14 H14 120.2 . . ? C11 C15 H15A 109.5 . . ? C11 C15 H15B 109.5 . . ? H15A C15 H15B 109.5 . . ? C11 C15 H15C 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? C13 C16 H16A 109.5 . . ? C13 C16 H16B 109.5 . . ? H16A C16 H16B 109.5 . . ? C13 C16 H16C 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? C22 C17 C18 122.0(5) . . ? C22 C17 O3 117.9(4) . . ? C18 C17 O3 120.0(4) . . ? C17 C18 C19 118.9(5) . . ? C17 C18 H18 120.6 . . ? C19 C18 H18 120.6 . . ? C20 C19 C18 118.8(5) . . ? C20 C19 C23 121.6(5) . . ? C18 C19 C23 119.6(5) . . ? C19 C20 C21 122.2(5) . . ? C19 C20 H20 118.9 . . ? C21 C20 H20 118.9 . . ? C20 C21 C22 118.6(5) . . ? C20 C21 C24 121.2(5) . . ? C22 C21 C24 120.3(5) . . ? C17 C22 C21 119.5(5) . . ? C17 C22 H22 120.2 . . ? C21 C22 H22 120.2 . . ? C19 C23 H23A 109.5 . . ? C19 C23 H23B 109.5 . . ? H23A C23 H23B 109.5 . . ? C19 C23 H23C 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? C21 C24 H24A 109.5 . . ? C21 C24 H24B 109.5 . . ? H24A C24 H24B 109.5 . . ? C21 C24 H24C 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? C26 C25 C30 122.5(5) . . ? C26 C25 O4 119.8(4) . . ? C30 C25 O4 117.6(4) . . ? C25 C26 C27 119.5(5) . . ? C25 C26 H26 120.3 . . ? C27 C26 H26 120.3 . . ? C28 C27 C26 118.3(5) . . ? C28 C27 C31 121.2(6) . . ? C26 C27 C31 120.5(5) . . ? C27 C28 C29 122.6(5) . . ? C27 C28 H28 118.7 . . ? C29 C28 H28 118.7 . . ? C28 C29 C30 117.6(5) . . ? C28 C29 C32 121.9(5) . . ? C30 C29 C32 120.5(6) . . ? C25 C30 C29 119.5(5) . . ? C25 C30 H30 120.3 . . ? C29 C30 H30 120.3 . . ? C27 C31 H31A 109.5 . . ? C27 C31 H31B 109.5 . . ? H31A C31 H31B 109.5 . . ? C27 C31 H31C 109.5 . . ? H31A C31 H31C 109.5 . . ? H31B C31 H31C 109.5 . . ? C29 C32 H32A 109.5 . . ? C29 C32 H32B 109.5 . . ? H32A C32 H32B 109.5 . . ? C29 C32 H32C 109.5 . . ? H32A C32 H32C 109.5 . . ? H32B C32 H32C 109.5 . . ? C38 C33 C34 122.1(4) . . ? C38 C33 O5 114.8(4) . . ? C34 C33 O5 123.1(4) . . ? C33 C34 C35 119.0(5) . . ? C33 C34 H34 120.5 . . ? C35 C34 H34 120.5 . . ? C36 C35 C34 119.0(5) . . ? C36 C35 C39 120.9(5) . . ? C34 C35 C39 120.2(5) . . ? C37 C36 C35 121.6(5) . . ? C37 C36 H36 119.2 . . ? C35 C36 H36 119.2 . . ? C36 C37 C38 118.9(5) . . ? C36 C37 C40 121.5(6) . . ? C38 C37 C40 119.5(6) . . ? C33 C38 C37 119.4(5) . . ? C33 C38 H38 120.3 . . ? C37 C38 H38 120.3 . . ? C35 C39 H39A 109.5 . . ? C35 C39 H39B 109.5 . . ? H39A C39 H39B 109.5 . . ? C35 C39 H39C 109.5 . . ? H39A C39 H39C 109.5 . . ? H39B C39 H39C 109.5 . . ? C37 C40 H40A 109.5 . . ? C37 C40 H40B 109.5 . . ? H40A C40 H40B 109.5 . . ? C37 C40 H40C 109.5 . . ? H40A C40 H40C 109.5 . . ? H40B C40 H40C 109.5 . . ? C46 C41 C42 121.8(5) . . ? C46 C41 O6 118.9(5) . . ? C42 C41 O6 119.1(4) . . ? C41 C42 C43 118.9(5) . . ? C41 C42 H42 120.5 . . ? C43 C42 H42 120.5 . . ? C44 C43 C42 118.2(5) . . ? C44 C43 C47 121.5(6) . . ? C42 C43 C47 120.3(6) . . ? C45 C44 C43 123.6(6) . . ? C45 C44 H44 118.2 . . ? C43 C44 H44 118.2 . . ? C44 C45 C46 117.5(5) . . ? C44 C45 C48 121.9(6) . . ? C46 C45 C48 120.6(6) . . ? C41 C46 C45 120.0(5) . . ? C41 C46 H46 120.0 . . ? C45 C46 H46 120.0 . . ? C43 C47 H47A 109.5 . . ? C43 C47 H47B 109.5 . . ? H47A C47 H47B 109.5 . . ? C43 C47 H47C 109.5 . . ? H47A C47 H47C 109.5 . . ? H47B C47 H47C 109.5 . . ? C45 C48 H48A 109.5 . . ? C45 C48 H48B 109.5 . . ? H48A C48 H48B 109.5 . . ? C45 C48 H48C 109.5 . . ? H48A C48 H48C 109.5 . . ? H48B C48 H48C 109.5 . . ? C1 O1 P1 124.3(3) . . ? C9 O2 P1 126.8(3) . . ? C17 O3 P2 120.5(3) . . ? C25 O4 P2 124.8(3) . . ? C33 O5 P3 127.9(3) . . ? C41 O6 P3 123.5(3) . . ? O1 P1 O2 101.13(17) . . ? O1 P1 S2 113.19(14) . . ? O2 P1 S2 112.00(14) . . ? O1 P1 S1 104.89(14) . . ? O2 P1 S1 110.14(15) . . ? S2 P1 S1 114.49(8) . . ? O4 P2 O3 100.22(17) . . ? O4 P2 S4 108.09(14) . . ? O3 P2 S4 112.56(13) . . ? O4 P2 S3 111.82(13) . . ? O3 P2 S3 110.04(13) . . ? S4 P2 S3 113.37(7) . . ? O6 P3 O5 99.74(16) . . ? O6 P3 S6 107.88(14) . . ? O5 P3 S6 112.63(15) . . ? O6 P3 S5 110.40(13) . . ? O5 P3 S5 109.66(15) . . ? S6 P3 S5 115.38(8) . . ? P1 S1 Bi1 87.01(5) . . ? P1 S2 Bi1 85.57(5) . . ? P2 S3 Bi1 86.97(5) . . ? P2 S4 Bi1 84.99(5) . . ? P3 S5 Bi1 87.76(6) . . ? P3 S6 Bi1 83.43(6) . . ? S3 Bi1 S5 88.68(4) . . ? S3 Bi1 S4 74.67(4) . . ? S5 Bi1 S4 97.02(4) . . ? S3 Bi1 S1 92.82(4) . . ? S5 Bi1 S1 92.17(4) . . ? S4 Bi1 S1 164.23(4) . . ? S3 Bi1 S2 92.73(4) . . ? S5 Bi1 S2 164.47(4) . . ? S4 Bi1 S2 98.27(4) . . ? S1 Bi1 S2 72.32(4) . . ? S3 Bi1 S6 153.29(4) . . ? S5 Bi1 S6 72.33(4) . . ? S4 Bi1 S6 88.86(4) . . ? S1 Bi1 S6 106.19(4) . . ? S2 Bi1 S6 110.64(4) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C6 C1 C2 C3 1.4(8) . . . . ? O1 C1 C2 C3 178.6(4) . . . . ? C1 C2 C3 C4 0.5(7) . . . . ? C1 C2 C3 C7 -179.5(5) . . . . ? C2 C3 C4 C5 -1.8(8) . . . . ? C7 C3 C4 C5 178.3(5) . . . . ? C3 C4 C5 C6 1.1(8) . . . . ? C3 C4 C5 C8 -177.0(5) . . . . ? C2 C1 C6 C5 -2.0(8) . . . . ? O1 C1 C6 C5 -179.2(4) . . . . ? C4 C5 C6 C1 0.8(8) . . . . ? C8 C5 C6 C1 179.0(5) . . . . ? C14 C9 C10 C11 0.9(8) . . . . ? O2 C9 C10 C11 -176.7(4) . . . . ? C9 C10 C11 C12 -0.8(9) . . . . ? C9 C10 C11 C15 178.7(5) . . . . ? C10 C11 C12 C13 -0.4(10) . . . . ? C15 C11 C12 C13 -179.8(6) . . . . ? C11 C12 C13 C14 1.4(10) . . . . ? C11 C12 C13 C16 -178.1(6) . . . . ? C10 C9 C14 C13 0.1(8) . . . . ? O2 C9 C14 C13 177.7(4) . . . . ? C12 C13 C14 C9 -1.2(8) . . . . ? C16 C13 C14 C9 178.2(5) . . . . ? C22 C17 C18 C19 0.8(7) . . . . ? O3 C17 C18 C19 178.1(4) . . . . ? C17 C18 C19 C20 0.2(7) . . . . ? C17 C18 C19 C23 -179.6(4) . . . . ? C18 C19 C20 C21 -0.1(9) . . . . ? C23 C19 C20 C21 179.7(5) . . . . ? C19 C20 C21 C22 -1.1(9) . . . . ? C19 C20 C21 C24 -179.3(6) . . . . ? C18 C17 C22 C21 -2.0(8) . . . . ? O3 C17 C22 C21 -179.3(5) . . . . ? C20 C21 C22 C17 2.1(9) . . . . ? C24 C21 C22 C17 -179.7(6) . . . . ? C30 C25 C26 C27 0.9(7) . . . . ? O4 C25 C26 C27 -175.7(4) . . . . ? C25 C26 C27 C28 -1.6(7) . . . . ? C25 C26 C27 C31 179.1(4) . . . . ? C26 C27 C28 C29 0.9(8) . . . . ? C31 C27 C28 C29 -179.7(5) . . . . ? C27 C28 C29 C30 0.5(8) . . . . ? C27 C28 C29 C32 -178.7(5) . . . . ? C26 C25 C30 C29 0.5(7) . . . . ? O4 C25 C30 C29 177.2(4) . . . . ? C28 C29 C30 C25 -1.2(7) . . . . ? C32 C29 C30 C25 178.0(5) . . . . ? C38 C33 C34 C35 -0.2(8) . . . . ? O5 C33 C34 C35 -179.1(5) . . . . ? C33 C34 C35 C36 -1.2(8) . . . . ? C33 C34 C35 C39 178.8(5) . . . . ? C34 C35 C36 C37 2.0(9) . . . . ? C39 C35 C36 C37 -178.1(6) . . . . ? C35 C36 C37 C38 -1.3(9) . . . . ? C35 C36 C37 C40 177.2(6) . . . . ? C34 C33 C38 C37 0.8(8) . . . . ? O5 C33 C38 C37 179.9(5) . . . . ? C36 C37 C38 C33 -0.1(8) . . . . ? C40 C37 C38 C33 -178.6(5) . . . . ? C46 C41 C42 C43 -1.5(7) . . . . ? O6 C41 C42 C43 -176.2(4) . . . . ? C41 C42 C43 C44 0.8(8) . . . . ? C41 C42 C43 C47 -179.9(5) . . . . ? C42 C43 C44 C45 0.1(9) . . . . ? C47 C43 C44 C45 -179.2(6) . . . . ? C43 C44 C45 C46 -0.4(9) . . . . ? C43 C44 C45 C48 177.4(6) . . . . ? C42 C41 C46 C45 1.1(7) . . . . ? O6 C41 C46 C45 175.9(4) . . . . ? C44 C45 C46 C41 -0.2(8) . . . . ? C48 C45 C46 C41 -178.0(5) . . . . ? C2 C1 O1 P1 128.7(4) . . . . ? C6 C1 O1 P1 -54.0(6) . . . . ? C10 C9 O2 P1 -110.7(5) . . . . ? C14 C9 O2 P1 71.7(6) . . . . ? C22 C17 O3 P2 -92.5(5) . . . . ? C18 C17 O3 P2 90.1(5) . . . . ? C26 C25 O4 P2 -92.4(5) . . . . ? C30 C25 O4 P2 90.7(5) . . . . ? C38 C33 O5 P3 175.2(4) . . . . ? C34 C33 O5 P3 -5.8(7) . . . . ? C46 C41 O6 P3 86.0(5) . . . . ? C42 C41 O6 P3 -99.1(4) . . . . ? C1 O1 P1 O2 -43.2(4) . . . . ? C1 O1 P1 S2 76.7(4) . . . . ? C1 O1 P1 S1 -157.8(3) . . . . ? C9 O2 P1 O1 134.4(4) . . . . ? C9 O2 P1 S2 13.6(4) . . . . ? C9 O2 P1 S1 -115.0(4) . . . . ? C25 O4 P2 O3 98.9(4) . . . . ? C25 O4 P2 S4 -143.2(3) . . . . ? C25 O4 P2 S3 -17.7(4) . . . . ? C17 O3 P2 O4 169.9(3) . . . . ? C17 O3 P2 S4 55.3(3) . . . . ? C17 O3 P2 S3 -72.2(3) . . . . ? C41 O6 P3 O5 -67.3(4) . . . . ? C41 O6 P3 S6 175.0(3) . . . . ? C41 O6 P3 S5 48.1(4) . . . . ? C33 O5 P3 O6 -174.7(4) . . . . ? C33 O5 P3 S6 -60.6(4) . . . . ? C33 O5 P3 S5 69.4(4) . . . . ? O1 P1 S1 Bi1 -132.04(14) . . . . ? O2 P1 S1 Bi1 119.89(13) . . . . ? S2 P1 S1 Bi1 -7.36(9) . . . . ? O1 P1 S2 Bi1 127.38(14) . . . . ? O2 P1 S2 Bi1 -119.07(15) . . . . ? S1 P1 S2 Bi1 7.23(8) . . . . ? O4 P2 S3 Bi1 -122.81(14) . . . . ? O3 P2 S3 Bi1 126.73(13) . . . . ? S4 P2 S3 Bi1 -0.31(8) . . . . ? O4 P2 S4 Bi1 124.85(13) . . . . ? O3 P2 S4 Bi1 -125.41(13) . . . . ? S3 P2 S4 Bi1 0.31(8) . . . . ? O6 P3 S5 Bi1 112.61(13) . . . . ? O5 P3 S5 Bi1 -138.45(14) . . . . ? S6 P3 S5 Bi1 -10.02(8) . . . . ? O6 P3 S6 Bi1 -114.51(13) . . . . ? O5 P3 S6 Bi1 136.39(14) . . . . ? S5 P3 S6 Bi1 9.44(8) . . . . ? P2 S3 Bi1 S5 97.86(5) . . . . ? P2 S3 Bi1 S4 0.21(5) . . . . ? P2 S3 Bi1 S1 -170.03(5) . . . . ? P2 S3 Bi1 S2 -97.62(5) . . . . ? P2 S3 Bi1 S6 54.00(10) . . . . ? P3 S5 Bi1 S3 -154.57(6) . . . . ? P3 S5 Bi1 S4 -80.19(6) . . . . ? P3 S5 Bi1 S1 112.66(6) . . . . ? P3 S5 Bi1 S2 109.96(14) . . . . ? P3 S5 Bi1 S6 6.35(5) . . . . ? P2 S4 Bi1 S3 -0.22(5) . . . . ? P2 S4 Bi1 S5 -86.90(6) . . . . ? P2 S4 Bi1 S1 38.28(17) . . . . ? P2 S4 Bi1 S2 90.36(6) . . . . ? P2 S4 Bi1 S6 -158.94(6) . . . . ? P1 S1 Bi1 S3 96.84(6) . . . . ? P1 S1 Bi1 S5 -174.37(6) . . . . ? P1 S1 Bi1 S4 59.90(17) . . . . ? P1 S1 Bi1 S2 4.87(6) . . . . ? P1 S1 Bi1 S6 -102.15(6) . . . . ? P1 S2 Bi1 S3 -96.99(6) . . . . ? P1 S2 Bi1 S5 -2.07(18) . . . . ? P1 S2 Bi1 S4 -171.89(6) . . . . ? P1 S2 Bi1 S1 -4.90(6) . . . . ? P1 S2 Bi1 S6 96.21(6) . . . . ? P3 S6 Bi1 S3 40.12(11) . . . . ? P3 S6 Bi1 S5 -6.51(5) . . . . ? P3 S6 Bi1 S4 91.23(6) . . . . ? P3 S6 Bi1 S1 -93.58(6) . . . . ? P3 S6 Bi1 S2 -170.37(5) . . . . ? _diffrn_measured_fraction_theta_max 0.995 _diffrn_reflns_theta_full 26.21 _diffrn_measured_fraction_theta_full 0.995 _refine_diff_density_max 0.497 _refine_diff_density_min -0.551 _refine_diff_density_rms 0.090