#------------------------------------------------------------------------------ #$Date: 2026-06-16 23:55:54 +0100 (Tue, 16 Jun 2026) $ #$Revision: 306580 $ #$URL: svn://www.crystallography.net/cod/cif/7/72/11/7721137.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_7721137 loop_ _publ_author_name 'Langwald, Jan' 'Burguera Pi\~na, Sergi' 'Frontera, Antonio' 'Wickleder, Mathias Siegfried' _publ_section_title ; Chalcogen Bonding vs. Weakly Coordinating Anions -- A Solid State Study on Halidoselenium Cations in an Oxoanionic Environment ; _journal_name_full 'Dalton Transactions' _journal_paper_doi 10.1039/D6DT01140C _journal_year 2026 _chemical_formula_moiety '2(I4 Se2), 2(O13 S4), O3 S' _chemical_formula_sum 'I8 O29 S9 Se4' _chemical_formula_weight 2083.58 _chemical_melting_point ? _chemical_properties_physical Moisture-sensitive _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_primary dual _audit_creation_date 2025-09-18 _audit_creation_method ;FinalCif V154 by Daniel Kratzert, Freiburg 2025, https://dkratzert.de/finalcif.html ; _audit_update_record ; 2025-10-01 deposited with the CCDC. 2026-06-11 downloaded from the CCDC. ; _cell_angle_alpha 102.280(5) _cell_angle_beta 97.127(5) _cell_angle_gamma 94.689(5) _cell_formula_units_Z 1 _cell_length_a 9.9380(12) _cell_length_b 10.1369(13) _cell_length_c 10.4593(15) _cell_measurement_reflns_used 9905 _cell_measurement_temperature 100.00 _cell_measurement_theta_max 28.686 _cell_measurement_theta_min 2.542 _cell_volume 1015.2(2) _computing_cell_refinement 'SAINT V8.40B (?, 2016)' _computing_data_reduction 'SAINT V8.40B (?, 2016)' _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2018/3 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _diffrn_ambient_environment N2 _diffrn_ambient_temperature 100.00 _diffrn_detector CPAD _diffrn_detector_area_resol_mean 7.41 _diffrn_detector_type 'Bruker PHOTON III' _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measurement_device 'three-circle diffractometer' _diffrn_measurement.device 'KAPPA diffractometer' _diffrn_measurement_device_type 'BRUKER D8 Venture' _diffrn_measurement_method '\f and \w scans' _diffrn_measurement_specimen_support 'MiTeGen micromount' _diffrn_radiation_monochromator 'multilayer mirror' _diffrn_radiation_type MoK\a _diffrn_radiation.type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0411 _diffrn_reflns_av_unetI/netI 0.0263 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.999 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_number 35166 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.999 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 28.712 _diffrn_reflns_theta_min 2.014 _diffrn_source 'microfocus sealed tube' _diffrn_source_current 1.4 _diffrn_source_power 0.07 _diffrn_source_type 'INCOATEC I\mS 3.0' _diffrn_source_voltage 50.0 _exptl_absorpt_coefficient_mu 10.245 _exptl_absorpt_correction_T_max 0.7458 _exptl_absorpt_correction_T_min 0.4863 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0947 before and 0.0508 after correction. The Ratio of minimum to maximum transmission is 0.6521. The \l/2 correction factor is Not present. ; _exptl_crystal_colour red _exptl_crystal_colour_primary red _exptl_crystal_density_diffrn 3.408 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_description plate _exptl_crystal_F_000 936 _exptl_crystal_size_max 0.08 _exptl_crystal_size_mid 0.07 _exptl_crystal_size_min 0.01 _refine_diff_density_max 1.535 _refine_diff_density_min -1.197 _refine_diff_density_rms 0.277 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.114 _refine_ls_hydrogen_treatment undef _refine_ls_matrix_type full _refine_ls_number_parameters 244 _refine_ls_number_reflns 5257 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.114 _refine_ls_R_factor_all 0.0465 _refine_ls_R_factor_gt 0.0387 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0178P)^2^+19.2725P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0790 _refine_ls_wR_factor_ref 0.0829 _reflns_Friedel_coverage 0.000 _reflns_number_gt 4554 _reflns_number_total 5257 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d6dt01140c2.cif _cod_data_source_block mo_langwald_jl_383 _cod_depositor_comments ; The following automatic conversions were performed: data item '_chemical_melting_point' value 'not measured' was changed to '?' -- the value is undefined or not given. data item '_exptl_crystal_density_meas' value 'not measured' was changed to '?' -- the value is perceived as not measured. Automatic conversion script Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas ; _cod_database_code 7721137 _shelx_shelxl_version_number 2018/3 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_min 0.495 _shelx_estimated_absorpt_t_max 0.904 _diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 800' _diffrn_measurement_device_typ 'Bruker D8 VENTURE dual wavelength Mo/Ag' _olex2_refinement_description ; 1. Others Fixed Sof: S5(0.5) O51(0.5) O52(0.5) O53(0.5) ; _olex2_submission_special_instructions 'No special instructions were received' _shelx_res_file ; TITL mo_langwald_jl_383_a.res in P-1 mo_langwald_jl_383.res created by SHELXL-2018/3 at 13:49:35 on 18-Sep-2025 REM Old TITL mo_Langwald_JL_383 in P-1 REM SHELXT solution in P-1: R1 0.098, Rweak 0.005, Alpha 0.032 REM 0.000 for 0 systematic absences, Orientation as input REM Formula found by SHELXT: O28 S9 Se4 I8 CELL 0.71073 9.938 10.1369 10.4593 102.28 97.127 94.689 ZERR 1 0.0012 0.0013 0.0015 0.005 0.005 0.005 LATT 1 SFAC I O S Se UNIT 8 29 9 4 L.S. 20 PLAN 5 SIZE 0.01 0.07 0.08 TEMP -173.15 CONF list 4 MORE -1 fmap 2 ACTA OMIT -1 -5 1 REM REM REM WGHT 0.017800 19.272501 FVAR 0.21107 I1 1 0.459703 0.675514 1.136344 11.00000 0.00957 0.01204 = 0.01689 0.00518 -0.00016 0.00179 I2 1 0.195931 0.937735 1.156111 11.00000 0.01919 0.01437 = 0.02030 -0.00354 -0.00323 0.00898 I3 1 0.210365 0.959300 0.813655 11.00000 0.01151 0.01105 = 0.02496 0.00995 0.00326 0.00308 I4 1 0.482782 0.720962 0.796603 11.00000 0.00962 0.01346 = 0.02021 0.00719 0.00618 0.00429 SE1 4 0.217997 0.697292 1.057340 11.00000 0.00783 0.00860 = 0.01582 0.00375 0.00169 0.00170 SE2 4 0.233939 0.716264 0.804119 11.00000 0.00699 0.00889 = 0.01466 0.00281 0.00168 0.00134 S1 3 0.846036 0.677191 0.833127 11.00000 0.00723 0.00781 = 0.00950 0.00366 0.00090 0.00065 S2 3 0.775040 0.529739 0.561584 11.00000 0.01687 0.01161 = 0.01121 0.00152 0.00108 0.00171 S3 3 0.813757 0.781456 0.472156 11.00000 0.02975 0.01597 = 0.01087 0.00372 0.00199 0.00144 S4 3 0.845327 0.652375 0.201237 11.00000 0.01178 0.00924 = 0.01282 0.00607 0.00183 0.00204 O11 2 0.786171 0.570341 0.884293 11.00000 0.01515 0.01184 = 0.01481 0.00540 0.00474 0.00075 O12 2 0.980175 0.739155 0.893254 11.00000 0.00985 0.01223 = 0.01546 0.00358 -0.00017 -0.00015 O13 2 0.753429 0.771576 0.798598 11.00000 0.01005 0.00691 = 0.01796 0.00431 0.00099 0.00452 O21 2 0.656199 0.474439 0.601784 11.00000 0.02895 0.01650 = 0.01787 0.00223 0.00088 -0.00530 O22 2 0.843120 0.454257 0.465845 11.00000 0.03247 0.02293 = 0.01290 -0.00162 0.00537 0.01054 O31 2 0.904151 0.849253 0.587184 11.00000 0.04841 0.02354 = 0.01097 0.00195 0.00004 -0.01611 O32 2 0.713381 0.849457 0.411334 11.00000 0.04513 0.02278 = 0.02156 0.00649 0.00988 0.01668 O41 2 0.957283 0.579685 0.167195 11.00000 0.02041 0.02450 = 0.02001 0.00830 0.00637 0.01118 O42 2 0.832750 0.776532 0.158910 11.00000 0.03598 0.00897 = 0.01477 0.00898 0.00464 0.00783 O43 2 0.718280 0.569710 0.196105 11.00000 0.01229 0.01536 = 0.02076 0.00792 0.00009 -0.00274 O121 2 0.885578 0.597710 0.681162 11.00000 0.01052 0.01406 = 0.01221 0.00184 0.00339 0.00313 O231 2 0.721821 0.658336 0.506004 11.00000 0.01704 0.01980 = 0.01571 0.00456 0.00298 0.00238 O341 2 0.901479 0.710331 0.372649 11.00000 0.01516 0.02443 = 0.01509 0.00996 0.00086 0.00170 PART -1 S5 3 0.532646 1.024370 0.504084 10.50000 0.03131 0.02690 = 0.01884 0.00452 0.00218 0.01026 O51 2 0.504476 0.942187 0.591287 10.50000 0.05263 0.04559 = 0.07587 0.04058 0.03343 0.02643 O52 2 0.469478 0.996332 0.380063 10.50000 0.07045 0.06932 = 0.03015 0.00872 0.00198 0.04212 O53 2 0.626352 1.141014 0.544547 10.50000 0.07290 0.02339 = 0.05068 0.00143 0.01823 0.00688 HKLF 4 REM mo_langwald_jl_383_a.res in P-1 REM wR2 = 0.0829, GooF = S = 1.114, Restrained GooF = 1.114 for all data REM R1 = 0.0387 for 4554 Fo > 4sig(Fo) and 0.0465 for all 5257 data REM 244 parameters refined using 0 restraints END WGHT 0.0178 19.2745 REM Highest difference peak 1.535, deepest hole -1.197, 1-sigma level 0.277 Q1 1 0.4387 0.6606 1.0474 11.00000 0.05 1.53 Q2 1 0.4951 0.7357 0.8806 11.00000 0.05 1.40 Q3 1 0.1632 0.8928 1.2070 11.00000 0.05 1.39 Q4 1 0.2233 0.9771 0.7441 11.00000 0.05 1.38 Q5 1 0.4818 0.7354 0.7207 11.00000 0.05 1.36 ; _shelx_res_checksum 41038 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' 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_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group I1 I 0.45970(4) 0.67551(4) 1.13634(4) 0.01269(9) Uani 1 1 d . . . . . I2 I 0.19593(5) 0.93774(5) 1.15611(5) 0.01920(11) Uani 1 1 d . . . . . I3 I 0.21037(4) 0.95930(4) 0.81365(5) 0.01479(10) Uani 1 1 d . . . . . I4 I 0.48278(4) 0.72096(4) 0.79660(4) 0.01340(10) Uani 1 1 d . . . . . Se1 Se 0.21800(6) 0.69729(6) 1.05734(7) 0.01056(13) Uani 1 1 d . . . . . Se2 Se 0.23394(6) 0.71626(6) 0.80412(6) 0.01012(13) Uani 1 1 d . . . . . S1 S 0.84604(15) 0.67719(15) 0.83313(15) 0.0080(3) Uani 1 1 d . . . . . S2 S 0.77504(17) 0.52974(16) 0.56158(16) 0.0135(3) Uani 1 1 d . . . . . S3 S 0.8138(2) 0.78146(18) 0.47216(17) 0.0189(3) Uani 1 1 d . . . . . S4 S 0.84533(16) 0.65238(15) 0.20124(16) 0.0107(3) Uani 1 1 d . . . . . O11 O 0.7862(5) 0.5703(5) 0.8843(5) 0.0134(9) Uani 1 1 d . . . . . O12 O 0.9802(5) 0.7392(5) 0.8933(5) 0.0127(9) Uani 1 1 d . . . . . O13 O 0.7534(4) 0.7716(4) 0.7986(5) 0.0113(9) Uani 1 1 d . . . . . O21 O 0.6562(6) 0.4744(5) 0.6018(5) 0.0220(11) Uani 1 1 d . . . . . O22 O 0.8431(6) 0.4543(6) 0.4658(5) 0.0230(11) Uani 1 1 d . . . . . O31 O 0.9042(7) 0.8493(6) 0.5872(5) 0.0294(14) Uani 1 1 d . . . . . O32 O 0.7134(7) 0.8495(6) 0.4113(6) 0.0284(13) Uani 1 1 d . . . . . O41 O 0.9573(5) 0.5797(5) 0.1672(5) 0.0204(11) Uani 1 1 d . . . . . O42 O 0.8328(6) 0.7765(5) 0.1589(5) 0.0186(10) Uani 1 1 d . . . . . O43 O 0.7183(5) 0.5697(5) 0.1961(5) 0.0160(10) Uani 1 1 d . . . . . O121 O 0.8856(5) 0.5977(5) 0.6812(5) 0.0122(9) Uani 1 1 d . . . . . O231 O 0.7218(5) 0.6583(5) 0.5060(5) 0.0174(10) Uani 1 1 d . . . . . O341 O 0.9015(5) 0.7103(5) 0.3726(5) 0.0175(10) Uani 1 1 d . . . . . S5 S 0.5326(4) 1.0244(4) 0.5041(5) 0.0255(9) Uani 0.5 1 d . . P A -1 O51 O 0.504(3) 0.942(2) 0.591(3) 0.051(7) Uani 0.5 1 d . . P A -1 O52 O 0.469(3) 0.996(2) 0.380(2) 0.056(7) Uani 0.5 1 d . . P A -1 O53 O 0.6264(18) 1.1410(14) 0.5445(16) 0.049(4) Uani 0.5 1 d . . P A -1 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 I1 0.00957(18) 0.01204(19) 0.0169(2) 0.00518(16) -0.00016(15) 0.00179(14) I2 0.0192(2) 0.0144(2) 0.0203(2) -0.00354(17) -0.00323(17) 0.00898(17) I3 0.01151(19) 0.01105(19) 0.0250(2) 0.00995(17) 0.00326(16) 0.00308(14) I4 0.00962(18) 0.01346(19) 0.0202(2) 0.00719(16) 0.00618(15) 0.00429(14) Se1 0.0078(3) 0.0086(3) 0.0158(3) 0.0037(2) 0.0017(2) 0.0017(2) Se2 0.0070(3) 0.0089(3) 0.0147(3) 0.0028(2) 0.0017(2) 0.0013(2) S1 0.0072(6) 0.0078(6) 0.0095(7) 0.0037(5) 0.0009(5) 0.0007(5) S2 0.0169(7) 0.0116(7) 0.0112(7) 0.0015(6) 0.0011(6) 0.0017(6) S3 0.0297(9) 0.0160(8) 0.0109(8) 0.0037(6) 0.0020(7) 0.0014(7) S4 0.0118(7) 0.0092(7) 0.0128(7) 0.0061(6) 0.0018(6) 0.0020(5) O11 0.015(2) 0.012(2) 0.015(2) 0.0054(18) 0.0047(18) 0.0008(17) O12 0.010(2) 0.012(2) 0.015(2) 0.0036(18) -0.0002(17) -0.0002(17) O13 0.010(2) 0.007(2) 0.018(2) 0.0043(17) 0.0010(17) 0.0045(16) O21 0.029(3) 0.016(2) 0.018(3) 0.002(2) 0.001(2) -0.005(2) O22 0.032(3) 0.023(3) 0.013(2) -0.002(2) 0.005(2) 0.011(2) O31 0.048(4) 0.024(3) 0.011(3) 0.002(2) 0.000(2) -0.016(3) O32 0.045(4) 0.023(3) 0.022(3) 0.006(2) 0.010(3) 0.017(3) O41 0.020(3) 0.024(3) 0.020(3) 0.008(2) 0.006(2) 0.011(2) O42 0.036(3) 0.009(2) 0.015(2) 0.0090(19) 0.005(2) 0.008(2) O43 0.012(2) 0.015(2) 0.021(3) 0.008(2) 0.0001(19) -0.0027(18) O121 0.011(2) 0.014(2) 0.012(2) 0.0018(18) 0.0034(17) 0.0031(17) O231 0.017(2) 0.020(2) 0.016(2) 0.005(2) 0.0030(19) 0.0024(19) O341 0.015(2) 0.024(3) 0.015(2) 0.010(2) 0.0009(19) 0.0017(19) S5 0.031(3) 0.027(3) 0.0188(18) 0.0045(19) 0.002(2) 0.0103(18) O51 0.053(12) 0.046(12) 0.076(19) 0.041(13) 0.033(13) 0.026(11) O52 0.070(16) 0.069(16) 0.030(9) 0.009(12) 0.002(9) 0.042(15) O53 0.073(11) 0.023(7) 0.051(9) 0.001(6) 0.018(8) 0.007(7) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 I1 Se1 Se2 100.84(3) . . ? I2 Se1 I1 102.76(3) . . ? I2 Se1 Se2 99.34(3) . . ? I3 Se2 I4 98.99(3) . . ? I3 Se2 Se1 102.43(3) . . ? I4 Se2 Se1 102.10(3) . . ? O11 S1 O12 117.9(3) . . ? O11 S1 O13 115.0(3) . . ? O11 S1 O121 104.9(3) . . ? O12 S1 O13 114.4(3) . . ? O12 S1 O121 98.4(3) . . ? O13 S1 O121 102.7(3) . . ? O21 S2 O121 112.1(3) . . ? O21 S2 O231 102.3(3) . . ? O22 S2 O21 122.5(3) . . ? O22 S2 O121 106.6(3) . . ? O22 S2 O231 108.1(3) . . ? O121 S2 O231 103.6(3) . . ? O31 S3 O32 121.3(4) . . ? O31 S3 O231 109.0(3) . . ? O31 S3 O341 107.0(4) . . ? O32 S3 O231 101.9(3) . . ? O32 S3 O341 111.9(3) . . ? O341 S3 O231 104.2(3) . . ? O41 S4 O42 117.8(3) . . ? O41 S4 O43 115.6(3) . . ? O41 S4 O341 98.4(3) . . ? O42 S4 O43 115.4(3) . . ? O42 S4 O341 102.4(3) . . ? O43 S4 O341 103.2(3) . . ? S2 O121 S1 122.9(3) . . ? S3 O231 S2 127.4(3) . . ? S3 O341 S4 124.2(3) . . ? O51 S5 O53 121.3(14) . . ? O52 S5 O51 121.4(15) . . ? O52 S5 O53 117.3(14) . . ? 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 I1 Se1 2.4846(8) . ? I2 Se1 2.4756(8) . ? I3 Se2 2.4759(8) . ? I4 Se2 2.4809(8) . ? Se1 Se2 2.7189(10) . ? S1 O11 1.426(5) . ? S1 O12 1.433(5) . ? S1 O13 1.450(4) . ? S1 O121 1.730(5) . ? S2 O21 1.415(6) . ? S2 O22 1.405(5) . ? S2 O121 1.554(5) . ? S2 O231 1.636(5) . ? S3 O31 1.416(6) . ? S3 O32 1.420(6) . ? S3 O231 1.612(5) . ? S3 O341 1.540(5) . ? S4 O41 1.424(5) . ? S4 O42 1.430(5) . ? S4 O43 1.446(5) . ? S4 O341 1.767(5) . ? S5 O51 1.40(2) . ? S5 O52 1.33(3) . ? S5 O53 1.398(16) . ? 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 O11 S1 O121 S2 67.8(4) . . . . ? O12 S1 O121 S2 -170.3(3) . . . . ? O13 S1 O121 S2 -52.8(4) . . . . ? O21 S2 O121 S1 -32.2(4) . . . . ? O21 S2 O231 S3 166.8(4) . . . . ? O22 S2 O121 S1 -168.8(3) . . . . ? O22 S2 O231 S3 -62.7(5) . . . . ? O31 S3 O231 S2 -58.5(5) . . . . ? O31 S3 O341 S4 -161.9(4) . . . . ? O32 S3 O231 S2 172.0(4) . . . . ? O32 S3 O341 S4 -26.7(5) . . . . ? O41 S4 O341 S3 -171.3(4) . . . . ? O42 S4 O341 S3 67.7(4) . . . . ? O43 S4 O341 S3 -52.5(4) . . . . ? O121 S2 O231 S3 50.1(4) . . . . ? O231 S2 O121 S1 77.3(4) . . . . ? O231 S3 O341 S4 82.7(4) . . . . ? O341 S3 O231 S2 55.4(5) . . . . ?