#------------------------------------------------------------------------------ #$Date: 2026-05-09 23:50:34 +0100 (Sat, 09 May 2026) $ #$Revision: 305914 $ #$URL: svn://www.crystallography.net/cod/cif/7/72/10/7721015.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_7721015 loop_ _publ_author_name 'Varaksina, Evgenia' 'Ferulev, Alexey I.' 'Korshunov, Vladislav Mikhailovich' 'Stankevich, Tatyana S.' 'Gontcharenko , Victoria E.' 'Taydakov, Ilya V.' _publ_section_title ; Modulating the energy transfer processes via XPh3 (X=Si, Ge, Sn) substitution in luminescent Eu3+ \b-diketonate complexes ; _journal_name_full 'Dalton Transactions' _journal_paper_doi 10.1039/D6DT00437G _journal_year 2026 _chemical_formula_moiety 'C26 H22 O Sn' _chemical_formula_sum 'C26 H22 O Sn' _chemical_formula_weight 469.12 _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_hydrogens geom _atom_sites_solution_primary dual _audit_creation_date 2026-01-22 _audit_creation_method ; Olex2 1.5 (compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314) ; _audit_update_record ; 2026-01-22 deposited with the CCDC. 2026-05-08 downloaded from the CCDC. ; _cell_angle_alpha 96.598(3) _cell_angle_beta 94.397(3) _cell_angle_gamma 108.481(3) _cell_formula_units_Z 2 _cell_length_a 6.3550(6) _cell_length_b 9.8437(8) _cell_length_c 17.7058(14) _cell_measurement_reflns_used 4349 _cell_measurement_temperature 100.00 _cell_measurement_theta_max 30.44 _cell_measurement_theta_min 2.34 _cell_volume 1035.99(15) _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_temperature 100.00 _diffrn_detector 'Photon III detector' _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.994 _diffrn_measurement_device 'three-circle diffractometer' _diffrn_measurement_device_type 'Bruker D8 Quest with Photon III detector' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_monochromator 'mirror optics' _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0561 _diffrn_reflns_av_unetI/netI 0.0672 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.994 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_number 16574 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.994 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 30.583 _diffrn_reflns_theta_min 2.205 _diffrn_source 'microfocus sealed X-ray tube' _diffrn_source_current 0.9 _diffrn_source_power 0.045 _diffrn_source_type 'Incoatec I\ms' _diffrn_source_voltage 50.0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 1.246 _exptl_absorpt_correction_T_max 0.6478 _exptl_absorpt_correction_T_min 0.5635 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1583 before and 0.0533 after correction. The Ratio of minimum to maximum transmission is 0.8699. The \l/2 correction factor is Not present. ; _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.504 _exptl_crystal_description block _exptl_crystal_F_000 472 _exptl_crystal_size_max 0.129 _exptl_crystal_size_mid 0.122 _exptl_crystal_size_min 0.096 _refine_diff_density_max 1.177 _refine_diff_density_min -0.843 _refine_diff_density_rms 0.127 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.035 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 254 _refine_ls_number_reflns 6324 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.035 _refine_ls_R_factor_all 0.0458 _refine_ls_R_factor_gt 0.0398 _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^)+(0.0315P)^2^+0.1282P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0806 _refine_ls_wR_factor_ref 0.0839 _reflns_Friedel_coverage 0.000 _reflns_number_gt 5650 _reflns_number_total 6324 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d6dt00437g2.cif _cod_data_source_block q_CCDC2 _cod_original_sg_symbol_H-M P-1 _cod_database_code 7721015 _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. ; _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups At 1.5 times of: All C(H,H,H) groups 2.a Aromatic/amide H refined with riding coordinates: C22(H22), C10(H10), C23(H23), C26(H26), C6(H6), C20(H20), C16(H16), C17(H17), C2(H2), C24(H24), C3(H3), C14(H14), C11(H11), C25(H25), C5(H5), C19(H19), C13(H13), C18(H18), C12(H12) 2.b Idealised Me refined as rotating group: C8(H8A,H8B,H8C) ; _shelx_res_file ; TITL q_a.res in P-1 q.res created by SHELXL-2018/3 at 14:26:29 on 22-Jan-2026 REM Old TITL q in P-1 REM SHELXT solution in P-1: R1 0.049, Rweak 0.014, Alpha 0.048 REM 0.000 for 0 systematic absences, Orientation as input REM Formula found by SHELXT: C26 O Sn CELL 0.71073 6.355 9.8437 17.7058 96.598 94.397 108.481 ZERR 2 0.0006 0.0008 0.0014 0.003 0.003 0.003 LATT 1 SFAC C H O Sn UNIT 52 44 2 2 L.S. 4 0 0 PLAN 2 TEMP -173.15 CONF BOND list 4 MORE -1 BOND $H fmap 2 53 acta REM REM REM WGHT 0.031500 0.128200 FVAR 0.62741 SN1 4 0.650283 0.742788 0.776101 11.00000 0.01466 0.01464 = 0.01271 0.00123 0.00165 0.00464 O1 3 0.118747 0.913713 0.448671 11.00000 0.03067 0.03743 = 0.02133 0.00874 0.00371 0.01329 C21 1 0.739825 0.552266 0.750973 11.00000 0.01585 0.01327 = 0.01896 0.00066 0.00315 0.00212 C15 1 0.938418 0.933840 0.801086 11.00000 0.01854 0.01600 = 0.01872 0.00153 0.00208 0.00702 C1 1 0.446388 0.762180 0.678713 11.00000 0.01685 0.01854 = 0.01391 0.00085 0.00208 0.00537 C9 1 0.472131 0.723590 0.873928 11.00000 0.01504 0.01737 = 0.01536 0.00244 0.00052 0.00530 C22 1 0.877793 0.513731 0.803143 11.00000 0.01965 0.02055 = 0.01849 0.00181 0.00185 0.00595 AFIX 43 H22 2 0.930348 0.571899 0.851786 11.00000 -1.20000 AFIX 0 C10 1 0.425137 0.600361 0.909293 11.00000 0.01767 0.01881 = 0.02084 0.00371 0.00156 0.00582 AFIX 43 H10 2 0.475806 0.523573 0.890108 11.00000 -1.20000 AFIX 0 C23 1 0.940501 0.391466 0.785484 11.00000 0.02288 0.02034 = 0.02696 0.00668 0.00309 0.01042 AFIX 43 H23 2 1.033787 0.366433 0.822083 11.00000 -1.20000 AFIX 0 C26 1 0.664504 0.463963 0.679989 11.00000 0.01538 0.02096 = 0.02198 0.00147 -0.00102 0.00604 AFIX 43 H26 2 0.567619 0.486941 0.643775 11.00000 -1.20000 AFIX 0 C6 1 0.513157 0.885086 0.642392 11.00000 0.01855 0.02188 = 0.01602 0.00305 0.00135 0.00450 AFIX 43 H6 2 0.652925 0.957896 0.660015 11.00000 -1.20000 AFIX 0 C20 1 0.989296 1.016603 0.873632 11.00000 0.02166 0.01940 = 0.02041 -0.00120 0.00267 0.00808 AFIX 43 H20 2 0.891319 0.990283 0.911367 11.00000 -1.20000 AFIX 0 C16 1 1.081800 0.976740 0.746244 11.00000 0.02006 0.02212 = 0.02142 0.00183 0.00299 0.00523 AFIX 43 H16 2 1.048744 0.922371 0.696353 11.00000 -1.20000 AFIX 0 C17 1 1.273230 1.098398 0.763542 11.00000 0.02076 0.02222 = 0.03261 0.00801 0.00813 0.00501 AFIX 43 H17 2 1.369389 1.126805 0.725532 11.00000 -1.20000 AFIX 0 C2 1 0.239640 0.655948 0.651314 11.00000 0.01953 0.01826 = 0.01939 0.00438 0.00138 0.00235 AFIX 43 H2 2 0.190701 0.571435 0.675086 11.00000 -1.20000 AFIX 0 C4 1 0.173476 0.796815 0.553892 11.00000 0.01989 0.02387 = 0.01434 0.00202 0.00211 0.01006 C24 1 0.866391 0.306170 0.714251 11.00000 0.02326 0.01701 = 0.03406 -0.00026 0.00577 0.00746 AFIX 43 H24 2 0.909649 0.223134 0.701825 11.00000 -1.20000 AFIX 0 C3 1 0.105246 0.673193 0.589517 11.00000 0.01582 0.02276 = 0.02136 0.00092 0.00057 0.00327 AFIX 43 H3 2 -0.034005 0.600146 0.571502 11.00000 -1.20000 AFIX 0 C14 1 0.394081 0.834597 0.903281 11.00000 0.02324 0.02069 = 0.01869 0.00237 0.00407 0.00737 AFIX 43 H14 2 0.421019 0.919155 0.879404 11.00000 -1.20000 AFIX 0 C11 1 0.305628 0.586715 0.972143 11.00000 0.01914 0.02687 = 0.01989 0.01013 0.00140 0.00428 AFIX 43 H11 2 0.273841 0.500846 0.995029 11.00000 -1.20000 AFIX 0 C25 1 0.729377 0.342924 0.661616 11.00000 0.02144 0.02064 = 0.02882 -0.00537 0.00128 0.00524 AFIX 43 H25 2 0.679281 0.285378 0.612718 11.00000 -1.20000 AFIX 0 C5 1 0.380487 0.902952 0.581506 11.00000 0.02379 0.02074 = 0.01840 0.00460 0.00461 0.00577 AFIX 43 H5 2 0.429535 0.987812 0.558020 11.00000 -1.20000 AFIX 0 C19 1 1.181272 1.136980 0.891447 11.00000 0.02450 0.02013 = 0.02634 -0.00595 -0.00359 0.00781 AFIX 43 H19 2 1.215163 1.191137 0.941400 11.00000 -1.20000 AFIX 0 C7 1 0.036925 0.821465 0.488098 11.00000 0.02546 0.02707 = 0.01687 -0.00095 0.00148 0.01311 C13 1 0.278010 0.822619 0.966743 11.00000 0.02519 0.02623 = 0.02329 0.00239 0.00866 0.01172 AFIX 43 H13 2 0.229068 0.899760 0.986639 11.00000 -1.20000 AFIX 0 C18 1 1.323164 1.178126 0.836583 11.00000 0.01946 0.01504 = 0.04109 0.00030 -0.00246 0.00421 AFIX 43 H18 2 1.454254 1.260549 0.848749 11.00000 -1.20000 AFIX 0 C12 1 0.232922 0.698470 1.001373 11.00000 0.01945 0.03425 = 0.01560 0.00657 0.00536 0.00565 AFIX 43 H12 2 0.152913 0.690243 1.044732 11.00000 -1.20000 AFIX 0 C8 1 -0.207073 0.730445 0.471635 11.00000 0.02525 0.03489 = 0.03114 0.00211 -0.00803 0.00708 AFIX 137 H8A 2 -0.285545 0.750630 0.514863 11.00000 -1.50000 H8B 2 -0.220852 0.627647 0.464226 11.00000 -1.50000 H8C 2 -0.273111 0.754010 0.425135 11.00000 -1.50000 AFIX 0 HKLF 4 REM q_a.res in P-1 REM wR2 = 0.0839, GooF = S = 1.035, Restrained GooF = 1.035 for all data REM R1 = 0.0398 for 5650 Fo > 4sig(Fo) and 0.0458 for all 6324 data REM 254 parameters refined using 0 restraints END WGHT 0.0315 0.1282 REM Highest difference peak 1.177, deepest hole -0.843, 1-sigma level 0.127 Q1 1 0.5635 0.6638 0.7620 11.00000 0.05 1.18 Q2 1 0.6143 0.8035 0.7995 11.00000 0.05 1.11 ; _shelx_res_checksum 12840 _olex2_submission_special_instructions 'No special instructions were received' 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 Sn1 Sn 0.65028(3) 0.74279(2) 0.77610(2) 0.01411(6) Uani 1 1 d . . . . . O1 O 0.1187(4) 0.9137(2) 0.44867(12) 0.0289(5) Uani 1 1 d . . . . . C21 C 0.7398(4) 0.5523(3) 0.75097(15) 0.0167(5) Uani 1 1 d . . . . . C15 C 0.9384(4) 0.9338(3) 0.80109(15) 0.0175(5) Uani 1 1 d . . . . . C1 C 0.4464(4) 0.7622(3) 0.67871(14) 0.0167(5) Uani 1 1 d . . . . . C9 C 0.4721(4) 0.7236(3) 0.87393(14) 0.0160(5) Uani 1 1 d . . . . . C22 C 0.8778(4) 0.5137(3) 0.80314(16) 0.0198(5) Uani 1 1 d . . . . . H22 H 0.930348 0.571899 0.851786 0.024 Uiso 1 1 calc R U . . . C10 C 0.4251(4) 0.6004(3) 0.90929(15) 0.0191(5) Uani 1 1 d . . . . . H10 H 0.475806 0.523573 0.890108 0.023 Uiso 1 1 calc R U . . . C23 C 0.9405(5) 0.3915(3) 0.78548(17) 0.0223(6) Uani 1 1 d . . . . . H23 H 1.033787 0.366433 0.822083 0.027 Uiso 1 1 calc R U . . . C26 C 0.6645(4) 0.4640(3) 0.67999(16) 0.0197(5) Uani 1 1 d . . . . . H26 H 0.567619 0.486941 0.643775 0.024 Uiso 1 1 calc R U . . . C6 C 0.5132(4) 0.8851(3) 0.64239(15) 0.0194(5) Uani 1 1 d . . . . . H6 H 0.652925 0.957896 0.660015 0.023 Uiso 1 1 calc R U . . . C20 C 0.9893(5) 1.0166(3) 0.87363(16) 0.0205(5) Uani 1 1 d . . . . . H20 H 0.891319 0.990283 0.911367 0.025 Uiso 1 1 calc R U . . . C16 C 1.0818(5) 0.9767(3) 0.74624(16) 0.0217(5) Uani 1 1 d . . . . . H16 H 1.048744 0.922371 0.696353 0.026 Uiso 1 1 calc R U . . . C17 C 1.2732(5) 1.0984(3) 0.76354(18) 0.0251(6) Uani 1 1 d . . . . . H17 H 1.369389 1.126805 0.725532 0.030 Uiso 1 1 calc R U . . . C2 C 0.2396(4) 0.6559(3) 0.65131(15) 0.0199(5) Uani 1 1 d . . . . . H2 H 0.190701 0.571435 0.675086 0.024 Uiso 1 1 calc R U . . . C4 C 0.1735(4) 0.7968(3) 0.55389(15) 0.0187(5) Uani 1 1 d . . . . . C24 C 0.8664(5) 0.3062(3) 0.71425(18) 0.0248(6) Uani 1 1 d . . . . . H24 H 0.909649 0.223134 0.701825 0.030 Uiso 1 1 calc R U . . . C3 C 0.1052(4) 0.6732(3) 0.58952(16) 0.0210(5) Uani 1 1 d . . . . . H3 H -0.034005 0.600146 0.571502 0.025 Uiso 1 1 calc R U . . . C14 C 0.3941(5) 0.8346(3) 0.90328(15) 0.0208(5) Uani 1 1 d . . . . . H14 H 0.421019 0.919155 0.879404 0.025 Uiso 1 1 calc R U . . . C11 C 0.3056(5) 0.5867(3) 0.97214(16) 0.0223(6) Uani 1 1 d . . . . . H11 H 0.273841 0.500846 0.995029 0.027 Uiso 1 1 calc R U . . . C25 C 0.7294(5) 0.3429(3) 0.66162(18) 0.0249(6) Uani 1 1 d . . . . . H25 H 0.679281 0.285378 0.612718 0.030 Uiso 1 1 calc R U . . . C5 C 0.3805(5) 0.9030(3) 0.58151(15) 0.0211(5) Uani 1 1 d . . . . . H5 H 0.429535 0.987812 0.558020 0.025 Uiso 1 1 calc R U . . . C19 C 1.1813(5) 1.1370(3) 0.89145(18) 0.0247(6) Uani 1 1 d . . . . . H19 H 1.215163 1.191137 0.941400 0.030 Uiso 1 1 calc R U . . . C7 C 0.0369(5) 0.8215(3) 0.48810(16) 0.0225(6) Uani 1 1 d . . . . . C13 C 0.2780(5) 0.8226(3) 0.96674(16) 0.0239(6) Uani 1 1 d . . . . . H13 H 0.229068 0.899760 0.986639 0.029 Uiso 1 1 calc R U . . . C18 C 1.3232(5) 1.1781(3) 0.83658(19) 0.0262(6) Uani 1 1 d . . . . . H18 H 1.454254 1.260549 0.848749 0.031 Uiso 1 1 calc R U . . . C12 C 0.2329(5) 0.6985(3) 1.00137(16) 0.0234(6) Uani 1 1 d . . . . . H12 H 0.152913 0.690243 1.044732 0.028 Uiso 1 1 calc R U . . . C8 C -0.2071(5) 0.7304(4) 0.47163(19) 0.0320(7) Uani 1 1 d . . . . . H8A H -0.285545 0.750630 0.514863 0.048 Uiso 1 1 calc R U . . . H8B H -0.220852 0.627647 0.464226 0.048 Uiso 1 1 calc R U . . . H8C H -0.273111 0.754010 0.425135 0.048 Uiso 1 1 calc R U . . . 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 Sn1 0.01466(9) 0.01464(9) 0.01271(9) 0.00123(6) 0.00165(6) 0.00464(6) O1 0.0307(12) 0.0374(12) 0.0213(11) 0.0087(9) 0.0037(9) 0.0133(9) C21 0.0158(12) 0.0133(11) 0.0190(13) 0.0007(9) 0.0032(9) 0.0021(9) C15 0.0185(12) 0.0160(12) 0.0187(13) 0.0015(10) 0.0021(10) 0.0070(9) C1 0.0169(12) 0.0185(12) 0.0139(12) 0.0009(9) 0.0021(9) 0.0054(9) C9 0.0150(11) 0.0174(12) 0.0154(12) 0.0024(9) 0.0005(9) 0.0053(9) C22 0.0196(13) 0.0205(12) 0.0185(13) 0.0018(10) 0.0018(10) 0.0060(10) C10 0.0177(12) 0.0188(12) 0.0208(13) 0.0037(10) 0.0016(10) 0.0058(10) C23 0.0229(14) 0.0203(13) 0.0270(15) 0.0067(11) 0.0031(11) 0.0104(10) C26 0.0154(12) 0.0210(13) 0.0220(13) 0.0015(10) -0.0010(10) 0.0060(10) C6 0.0186(12) 0.0219(13) 0.0160(12) 0.0030(10) 0.0014(10) 0.0045(10) C20 0.0217(13) 0.0194(12) 0.0204(13) -0.0012(10) 0.0027(10) 0.0081(10) C16 0.0201(13) 0.0221(13) 0.0214(14) 0.0018(11) 0.0030(11) 0.0052(10) C17 0.0208(14) 0.0222(13) 0.0326(16) 0.0080(12) 0.0081(12) 0.0050(11) C2 0.0195(13) 0.0183(12) 0.0194(13) 0.0044(10) 0.0014(10) 0.0024(10) C4 0.0199(13) 0.0239(13) 0.0143(12) 0.0020(10) 0.0021(10) 0.0101(10) C24 0.0233(14) 0.0170(12) 0.0341(16) -0.0003(11) 0.0058(12) 0.0075(10) C3 0.0158(12) 0.0228(13) 0.0214(14) 0.0009(11) 0.0006(10) 0.0033(10) C14 0.0232(13) 0.0207(13) 0.0187(13) 0.0024(10) 0.0041(10) 0.0074(10) C11 0.0191(13) 0.0269(14) 0.0199(13) 0.0101(11) 0.0014(10) 0.0043(10) C25 0.0214(14) 0.0206(13) 0.0288(15) -0.0054(11) 0.0013(11) 0.0052(10) C5 0.0238(14) 0.0207(13) 0.0184(13) 0.0046(10) 0.0046(10) 0.0058(10) C19 0.0245(14) 0.0201(13) 0.0263(15) -0.0060(11) -0.0036(11) 0.0078(11) C7 0.0255(14) 0.0271(14) 0.0169(13) -0.0010(11) 0.0015(11) 0.0131(11) C13 0.0252(14) 0.0262(14) 0.0233(14) 0.0024(11) 0.0087(11) 0.0117(11) C18 0.0195(13) 0.0150(12) 0.0411(18) 0.0003(12) -0.0025(12) 0.0042(10) C12 0.0195(13) 0.0343(15) 0.0156(13) 0.0066(11) 0.0054(10) 0.0056(11) C8 0.0252(15) 0.0349(17) 0.0311(17) 0.0021(14) -0.0080(13) 0.0071(12) 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' Sn Sn -0.6537 1.4246 '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 C21 Sn1 C15 111.79(10) . . ? C21 Sn1 C1 108.68(10) . . ? C1 Sn1 C15 108.66(10) . . ? C9 Sn1 C21 108.54(10) . . ? C9 Sn1 C15 108.45(10) . . ? C9 Sn1 C1 110.74(10) . . ? C22 C21 Sn1 121.65(19) . . ? C22 C21 C26 117.9(2) . . ? C26 C21 Sn1 120.4(2) . . ? C20 C15 Sn1 120.50(19) . . ? C16 C15 Sn1 121.1(2) . . ? C16 C15 C20 118.4(2) . . ? C6 C1 Sn1 120.27(19) . . ? C6 C1 C2 118.1(2) . . ? C2 C1 Sn1 121.54(19) . . ? C10 C9 Sn1 121.49(19) . . ? C10 C9 C14 117.9(2) . . ? C14 C9 Sn1 120.60(18) . . ? C21 C22 H22 119.4 . . ? C21 C22 C23 121.3(3) . . ? C23 C22 H22 119.4 . . ? C9 C10 H10 119.2 . . ? C9 C10 C11 121.5(3) . . ? C11 C10 H10 119.2 . . ? C22 C23 H23 120.0 . . ? C24 C23 C22 119.9(3) . . ? C24 C23 H23 120.0 . . ? C21 C26 H26 119.5 . . ? C25 C26 C21 121.0(3) . . ? C25 C26 H26 119.5 . . ? C1 C6 H6 119.3 . . ? C5 C6 C1 121.4(2) . . ? C5 C6 H6 119.3 . . ? C15 C20 H20 119.5 . . ? C19 C20 C15 120.9(3) . . ? C19 C20 H20 119.5 . . ? C15 C16 H16 119.6 . . ? C15 C16 C17 120.9(3) . . ? C17 C16 H16 119.6 . . ? C16 C17 H17 120.1 . . ? C18 C17 C16 119.9(3) . . ? C18 C17 H17 120.1 . . ? C1 C2 H2 119.7 . . ? C3 C2 C1 120.7(2) . . ? C3 C2 H2 119.7 . . ? C3 C4 C5 118.5(2) . . ? C3 C4 C7 123.0(2) . . ? C5 C4 C7 118.4(2) . . ? C23 C24 H24 120.2 . . ? C25 C24 C23 119.6(3) . . ? C25 C24 H24 120.2 . . ? C2 C3 C4 120.6(2) . . ? C2 C3 H3 119.7 . . ? C4 C3 H3 119.7 . . ? C9 C14 H14 119.6 . . ? C13 C14 C9 120.8(3) . . ? C13 C14 H14 119.6 . . ? C10 C11 H11 120.0 . . ? C12 C11 C10 119.9(3) . . ? C12 C11 H11 120.0 . . ? C26 C25 H25 119.9 . . ? C24 C25 C26 120.2(3) . . ? C24 C25 H25 119.9 . . ? C6 C5 C4 120.6(2) . . ? C6 C5 H5 119.7 . . ? C4 C5 H5 119.7 . . ? C20 C19 H19 119.9 . . ? C18 C19 C20 120.1(3) . . ? C18 C19 H19 119.9 . . ? O1 C7 C4 121.0(3) . . ? O1 C7 C8 120.5(3) . . ? C4 C7 C8 118.5(3) . . ? C14 C13 H13 119.8 . . ? C14 C13 C12 120.4(3) . . ? C12 C13 H13 119.8 . . ? C17 C18 H18 120.1 . . ? C19 C18 C17 119.8(3) . . ? C19 C18 H18 120.1 . . ? C11 C12 C13 119.4(3) . . ? C11 C12 H12 120.3 . . ? C13 C12 H12 120.3 . . ? C7 C8 H8A 109.5 . . ? C7 C8 H8B 109.5 . . ? C7 C8 H8C 109.5 . . ? H8A C8 H8B 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? 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 Sn1 C21 2.136(3) . ? Sn1 C15 2.142(3) . ? Sn1 C1 2.140(3) . ? Sn1 C9 2.135(3) . ? O1 C7 1.218(3) . ? C21 C22 1.390(4) . ? C21 C26 1.399(4) . ? C15 C20 1.395(4) . ? C15 C16 1.392(4) . ? C1 C6 1.397(4) . ? C1 C2 1.403(3) . ? C9 C10 1.388(3) . ? C9 C14 1.401(4) . ? C22 H22 0.9500 . ? C22 C23 1.393(4) . ? C10 H10 0.9500 . ? C10 C11 1.390(4) . ? C23 H23 0.9500 . ? C23 C24 1.390(4) . ? C26 H26 0.9500 . ? C26 C25 1.392(4) . ? C6 H6 0.9500 . ? C6 C5 1.379(4) . ? C20 H20 0.9500 . ? C20 C19 1.389(4) . ? C16 H16 0.9500 . ? C16 C17 1.394(4) . ? C17 H17 0.9500 . ? C17 C18 1.391(4) . ? C2 H2 0.9500 . ? C2 C3 1.395(4) . ? C4 C3 1.397(4) . ? C4 C5 1.405(4) . ? C4 C7 1.487(4) . ? C24 H24 0.9500 . ? C24 C25 1.382(4) . ? C3 H3 0.9500 . ? C14 H14 0.9500 . ? C14 C13 1.387(4) . ? C11 H11 0.9500 . ? C11 C12 1.385(4) . ? C25 H25 0.9500 . ? C5 H5 0.9500 . ? C19 H19 0.9500 . ? C19 C18 1.383(4) . ? C7 C8 1.511(4) . ? C13 H13 0.9500 . ? C13 C12 1.389(4) . ? C18 H18 0.9500 . ? C12 H12 0.9500 . ? C8 H8A 0.9800 . ? C8 H8B 0.9800 . ? C8 H8C 0.9800 . ? 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 Sn1 C21 C22 C23 -178.2(2) . . . . ? Sn1 C21 C26 C25 177.2(2) . . . . ? Sn1 C15 C20 C19 177.1(2) . . . . ? Sn1 C15 C16 C17 -177.8(2) . . . . ? Sn1 C1 C6 C5 -177.3(2) . . . . ? Sn1 C1 C2 C3 177.6(2) . . . . ? Sn1 C9 C10 C11 -178.8(2) . . . . ? Sn1 C9 C14 C13 179.9(2) . . . . ? C21 C22 C23 C24 0.6(4) . . . . ? C21 C26 C25 C24 1.4(4) . . . . ? C15 C20 C19 C18 1.2(4) . . . . ? C15 C16 C17 C18 0.3(4) . . . . ? C1 C6 C5 C4 -0.3(4) . . . . ? C1 C2 C3 C4 -0.2(4) . . . . ? C9 C10 C11 C12 -0.8(4) . . . . ? C9 C14 C13 C12 -1.4(4) . . . . ? C22 C21 C26 C25 -1.3(4) . . . . ? C22 C23 C24 C25 -0.5(4) . . . . ? C10 C9 C14 C13 1.4(4) . . . . ? C10 C11 C12 C13 0.8(4) . . . . ? C23 C24 C25 C26 -0.5(4) . . . . ? C26 C21 C22 C23 0.3(4) . . . . ? C6 C1 C2 C3 0.0(4) . . . . ? C20 C15 C16 C17 0.8(4) . . . . ? C20 C19 C18 C17 -0.1(4) . . . . ? C16 C15 C20 C19 -1.6(4) . . . . ? C16 C17 C18 C19 -0.6(4) . . . . ? C2 C1 C6 C5 0.3(4) . . . . ? C3 C4 C5 C6 0.1(4) . . . . ? C3 C4 C7 O1 -164.7(3) . . . . ? C3 C4 C7 C8 15.9(4) . . . . ? C14 C9 C10 C11 -0.4(4) . . . . ? C14 C13 C12 C11 0.2(4) . . . . ? C5 C4 C3 C2 0.2(4) . . . . ? C5 C4 C7 O1 15.4(4) . . . . ? C5 C4 C7 C8 -164.0(3) . . . . ? C7 C4 C3 C2 -179.7(3) . . . . ? C7 C4 C5 C6 180.0(3) . . . . ?