Supplementary Material (ESI) for Journal of Materials Chemistry # This journal is (C) The Royal Society of Chemistry 2008 data_global _journal_name_full J.Mater.Chem. _journal_coden_Cambridge 1145 _publ_contact_author_name 'J. Nierengarten' _publ_contact_author_address ; Groupe de Chimie des Fullerenes et des Systemes Conjugues Laboratoire de Chimie de Coordination du CNRS 205 205 route de Narbonne Toulouse Cedex 4 31077 FRANCE ; _publ_contact_author_email JFNIERENGARTEN@LCC-TOULOUSE.FR _publ_section_title ; Organotin Chemistry for the Preparation of Fullerene-Rich Nanostructures ; loop_ _publ_author_name 'J. Nierengarten' 'Pierre-Elie Brandli' 'Yannick Coppel' 'Beatrice Delavaux-Nicot' ; C.Duhayon ; 'Aline Gegout' 'Uwe Hahn' 'Adrien Kaeser' 'Alix Saquet' data_CRYSTALS_cif _database_code_depnum_ccdc_archive 'CCDC 664031' _audit_creation_date 07-10-11 _audit_creation_method CRYSTALS_ver_12.84 _chemical_name_systematic ? _chemical_melting_point ? _cell_length_a 12.5850(13) _cell_length_b 12.9929(13) _cell_length_c 14.2161(15) _cell_angle_alpha 110.801(12) _cell_angle_beta 114.727(13) _cell_angle_gamma 97.630(12) _cell_volume 1862.3(5) _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M 'P -1 ' _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source Sn -0.6537 1.4246 19.1889 5.8303 19.1005 0.5031 4.4585 26.8909 2.4663 83.9572 4.7821 'International Tables Vol C 4.2.6.8 and 6.1.1.4' O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4' H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998 0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4' C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512 0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4' _cell_formula_units_Z 1 # Given Formula = C68 H90 O19 Sn6 # Dc = 1.72 Fooo = 949.00 Mu = 20.47 M = 961.80 # Found Formula = C68 H89 O19 Sn6 # Dc = 1.71 FOOO = 949.00 Mu = 20.47 M = 961.29 _chemical_formula_sum 'C68 H89 O19 Sn6' _chemical_formula_moiety 'C66 H84 O18 Sn6, C2 H6 O' _chemical_compound_source ? _chemical_formula_weight 1923.59 _cell_measurement_reflns_used 8000 _cell_measurement_theta_min 3 _cell_measurement_theta_max 24 _cell_measurement_temperature 180 _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_size_min 0.30 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_max 0.45 _exptl_crystal_density_diffrn 1.715 _exptl_crystal_density_meas ? # Non-dispersive F(000): _exptl_crystal_F_000 949 _exptl_absorpt_coefficient_mu 2.047 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; [c.f. r.h. blessing, acta cryst. (1995), a51, 33-38] ; _exptl_absorpt_correction_T_min 0.44 _exptl_absorpt_correction_T_max 0.55 _diffrn_measurement_device_type 'Stoe IPDS' _diffrn_radiation_monochromator graphite _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_measurement_method '\f scans' # If a reference occurs more than once, delete the author # and date from subsequent references. _computing_data_collection 'IPDS (Stoe & Cie, 1996)' _computing_cell_refinement 'IPDS (Stoe & Cie, 1996)' _computing_data_reduction 'XRED (Stoe & Cie 1996)' _computing_structure_solution 'SIR92 (Altomare et al., 1994)' _computing_structure_refinement 'CRYSTALS (Betteridge et al., 2003)' _computing_publication_material 'CRYSTALS (Betteridge et al., 2003)' _computing_molecular_graphics 'CAMERON (Watkin et al., 1996)' _diffrn_standards_interval_time ? _diffrn_standards_interval_count ? _diffrn_standards_number 0 _diffrn_standards_decay_% ? _diffrn_ambient_temperature 180 _diffrn_reflns_number 18445 _reflns_number_total 6805 _diffrn_reflns_av_R_equivalents 0.063 # Number of reflections with Friedels Law is 6805 # Number of reflections without Friedels Law is 0 # Theoretical number of reflections is about 7364 _diffrn_reflns_theta_min 2.419 _diffrn_reflns_theta_max 26.054 _diffrn_measured_fraction_theta_max 0.924 _diffrn_reflns_theta_full 25.012 _diffrn_measured_fraction_theta_full 0.940 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 17 _reflns_limit_h_min -14 _reflns_limit_h_max 13 _reflns_limit_k_min -16 _reflns_limit_k_max 14 _reflns_limit_l_min 0 _reflns_limit_l_max 17 _atom_sites_solution_primary direct #heavy,direct,difmap,geom # _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_diff_density_min -0.81 _refine_diff_density_max 2.51 _refine_ls_number_reflns 5370 _refine_ls_number_restraints 0 _refine_ls_number_parameters 418 #_refine_ls_R_factor_ref 0.0397 _refine_ls_wR_factor_ref 0.0484 _refine_ls_goodness_of_fit_ref 1.0821 #_reflns_number_all 6783 _refine_ls_R_factor_all 0.0480 _refine_ls_wR_factor_all 0.0519 # The I/u(I) cutoff below was used for refinement as # well as the _gt R-factors: _reflns_threshold_expression I>3.0\s(I) _reflns_number_gt 5370 _refine_ls_R_factor_gt 0.0397 _refine_ls_wR_factor_gt 0.0484 _refine_ls_shift/su_max 0.000378 # choose from: rm (reference molecule of known chirality), # ad (anomolous dispersion - Flack), rmad (rm and ad), # syn (from synthesis), unk (unknown) or . (not applicable). _chemical_absolute_configuration . _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_hydrogen_treatment constr # none, undef, noref, refall, # refxyz, refU, constr or mixed _refine_ls_weighting_scheme calc _refine_ls_weighting_details ; Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax Method = Robust Weighting (Prince, 1982) W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ A~i~ are: 2.95 -0.667 2.16 ; 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_occupancy _atom_site_adp_type _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_attached_hydrogens Sn1 Sn 0.15305(3) 0.53784(3) -0.06275(3) 0.0190 1.0000 Uani . . . . . . Sn2 Sn 0.14507(3) 0.69338(3) 0.16470(3) 0.0187 1.0000 Uani . . . . . . Sn3 Sn 0.11745(3) 0.43859(3) 0.14888(3) 0.0192 1.0000 Uani . . . . . . C1 C 0.2419(7) 0.4147(5) -0.1086(6) 0.0397 1.0000 Uani . . . . . . C2 C 0.3038(7) 0.4260(7) -0.1736(7) 0.0460 1.0000 Uani . . . . . . C3 C 0.3587(8) 0.3321(7) -0.2049(7) 0.0515 1.0000 Uani . . . . . . C4 C 0.4163(11) 0.3384(9) -0.2752(10) 0.0754 1.0000 Uani . . . . . . C5 C 0.0878(5) 0.8384(4) 0.2237(4) 0.0245 1.0000 Uani . . . . . . C6 C 0.1416(7) 0.9034(5) 0.3547(5) 0.0377 1.0000 Uani . . . . . . C7 C 0.0916(7) 1.0017(6) 0.3900(6) 0.0454 1.0000 Uani . . . . . . C8 C -0.0428(8) 0.9625(7) 0.3486(8) 0.0615 1.0000 Uani . . . . . . C9 C 0.1954(5) 0.3048(5) 0.1096(5) 0.0259 1.0000 Uani . . . . . . C10 C 0.3373(5) 0.3477(5) 0.1692(5) 0.0320 1.0000 Uani . . . . . . C11 C 0.3883(7) 0.2502(6) 0.1388(6) 0.0445 1.0000 Uani . . . . . . C12 C 0.5298(8) 0.2904(8) 0.2119(7) 0.0631 1.0000 Uani . . . . . . C13 C 0.3571(5) 0.7800(4) 0.1214(4) 0.0234 1.0000 Uani . . . . . . C14 C 0.4708(5) 0.8727(5) 0.1607(5) 0.0259 1.0000 Uani . . . . . . C15 C 0.5028(6) 0.8808(5) 0.0809(5) 0.0356 1.0000 Uani . . . . . . C16 C 0.6065(7) 0.9691(6) 0.1172(6) 0.0444 1.0000 Uani . . . . . . C17 C 0.6794(6) 1.0474(5) 0.2322(6) 0.0443 1.0000 Uani . . . . . . C18 C 0.6511(6) 1.0383(6) 0.3130(6) 0.0463 1.0000 Uani . . . . . . C19 C 0.5463(6) 0.9521(5) 0.2776(5) 0.0385 1.0000 Uani . . . . . . C20 C 0.3313(5) 0.6574(5) 0.3685(4) 0.0244 1.0000 Uani . . . . . . C21 C 0.4586(5) 0.7083(5) 0.4710(4) 0.0251 1.0000 Uani . . . . . . C22 C 0.5277(6) 0.6354(5) 0.4942(5) 0.0343 1.0000 Uani . . . . . . C23 C 0.6485(6) 0.6846(7) 0.5871(6) 0.0437 1.0000 Uani . . . . . . C24 C 0.6997(6) 0.8021(7) 0.6572(6) 0.0494 1.0000 Uani . . . . . . C25 C 0.6309(7) 0.8735(6) 0.6340(6) 0.0530 1.0000 Uani . . . . . . C26 C 0.5116(6) 0.8263(5) 0.5408(5) 0.0379 1.0000 Uani . . . . . . C27 C 0.0381(5) 0.6131(4) -0.2603(4) 0.0241 1.0000 Uani . . . . . . C28 C 0.0494(5) 0.6402(5) -0.3495(4) 0.0278 1.0000 Uani . . . . . . C29 C -0.0337(6) 0.6849(5) -0.4099(5) 0.0369 1.0000 Uani . . . . . . C30 C -0.0275(7) 0.7039(6) -0.4977(6) 0.0448 1.0000 Uani . . . . . . C31 C 0.0628(7) 0.6779(5) -0.5256(5) 0.0429 1.0000 Uani . . . . . . C32 C 0.1463(7) 0.6356(6) -0.4651(5) 0.0416 1.0000 Uani . . . . . . C33 C 0.1403(6) 0.6167(5) -0.3758(5) 0.0337 1.0000 Uani . . . . . . O1 O 0.1937(3) 0.5482(3) 0.0995(3) 0.0204 1.0000 Uani . . . . . . O2 O 0.0327(3) 0.5659(3) 0.1724(3) 0.0195 1.0000 Uani . . . . . . O3 O 0.0640(3) 0.6519(3) -0.0110(3) 0.0203 1.0000 Uani . . . . . . O4 O 0.3164(3) 0.6894(3) 0.0273(3) 0.0254 1.0000 Uani . . . . . . O5 O 0.3097(3) 0.7993(3) 0.1864(3) 0.0278 1.0000 Uani . . . . . . O6 O 0.2849(3) 0.7276(3) 0.3359(3) 0.0261 1.0000 Uani . . . . . . O7 O 0.2776(3) 0.5491(3) 0.3215(3) 0.0251 1.0000 Uani . . . . . . O8 O -0.0587(4) 0.6147(3) -0.2535(3) 0.0267 1.0000 Uani . . . . . . O9 O 0.1269(3) 0.5879(3) -0.1983(3) 0.0253 1.0000 Uani . . . . . . C34 C 0.1702(15) -0.0828(14) -0.0163(14) 0.055(4) 0.5000 Uiso . . . . . . C35 C 0.0743(14) -0.0360(13) -0.0403(12) 0.047(3) 0.5000 Uiso . . . . . . O10 O 0.0372(9) -0.0019(9) 0.0325(8) 0.049(2) 0.5000 Uiso . . . . . . H12 H 0.3051 0.4203 -0.0363 0.0574 1.0000 Uiso R . . . . . H13 H 0.1802 0.3378 -0.1532 0.0572 1.0000 Uiso R . . . . . H21 H 0.3716 0.5002 -0.1242 0.0693 1.0000 Uiso R . . . . . H22 H 0.2446 0.4263 -0.2448 0.0692 1.0000 Uiso R . . . . . H31 H 0.4218 0.3372 -0.1330 0.0791 1.0000 Uiso R . . . . . H32 H 0.2933 0.2569 -0.2482 0.0791 1.0000 Uiso R . . . . . H41 H 0.4413 0.2709 -0.2978 0.1439 1.0000 Uiso R . . . . . H42 H 0.4874 0.4077 -0.2308 0.1440 1.0000 Uiso R . . . . . H43 H 0.3574 0.3406 -0.3439 0.1441 1.0000 Uiso R . . . . . H52 H 0.1124 0.8930 0.1988 0.0318 1.0000 Uiso R . . . . . H53 H -0.0015 0.8095 0.1876 0.0326 1.0000 Uiso R . . . . . H61 H 0.2325 0.9354 0.3924 0.0459 1.0000 Uiso R . . . . . H62 H 0.1211 0.8488 0.3820 0.0460 1.0000 Uiso R . . . . . H71 H 0.1069 1.0518 0.3569 0.0589 1.0000 Uiso R . . . . . H72 H 0.1362 1.0448 0.4750 0.0589 1.0000 Uiso R . . . . . H81 H -0.0663 1.0288 0.3794 0.0961 1.0000 Uiso R . . . . . H82 H -0.0896 0.9258 0.2647 0.0957 1.0000 Uiso R . . . . . H83 H -0.0611 0.9073 0.3750 0.0961 1.0000 Uiso R . . . . . H92 H 0.1618 0.2677 0.0261 0.0336 1.0000 Uiso R . . . . . H93 H 0.1700 0.2487 0.1322 0.0332 1.0000 Uiso R . . . . . H101 H 0.3638 0.4046 0.1466 0.0380 1.0000 Uiso R . . . . . H102 H 0.3712 0.3848 0.2528 0.0379 1.0000 Uiso R . . . . . H111 H 0.3648 0.2215 0.0578 0.0541 1.0000 Uiso R . . . . . H112 H 0.3531 0.1886 0.1512 0.0538 1.0000 Uiso R . . . . . H121 H 0.5595 0.2270 0.1888 0.0970 1.0000 Uiso R . . . . . H122 H 0.5644 0.3518 0.1998 0.0970 1.0000 Uiso R . . . . . H123 H 0.5548 0.3189 0.2932 0.0969 1.0000 Uiso R . . . . . H151 H 0.4544 0.8260 0.0031 0.0397 1.0000 Uiso R . . . . . H161 H 0.6267 0.9757 0.0631 0.0578 1.0000 Uiso R . . . . . H171 H 0.7484 1.1072 0.2558 0.0481 1.0000 Uiso R . . . . . H181 H 0.7032 1.0902 0.3913 0.0451 1.0000 Uiso R . . . . . H191 H 0.5260 0.9471 0.3318 0.0412 1.0000 Uiso R . . . . . H221 H 0.4935 0.5545 0.4479 0.0417 1.0000 Uiso R . . . . . H231 H 0.6952 0.6370 0.6018 0.0569 1.0000 Uiso R . . . . . H241 H 0.7804 0.8340 0.7205 0.0510 1.0000 Uiso R . . . . . H251 H 0.6649 0.9537 0.6812 0.0472 1.0000 Uiso R . . . . . H261 H 0.4667 0.8746 0.5253 0.0388 1.0000 Uiso R . . . . . H291 H -0.0935 0.7015 -0.3908 0.0460 1.0000 Uiso R . . . . . H301 H -0.0840 0.7337 -0.5379 0.0540 1.0000 Uiso R . . . . . H311 H 0.0667 0.6890 -0.5851 0.0501 1.0000 Uiso R . . . . . H321 H 0.2080 0.6193 -0.4820 0.0481 1.0000 Uiso R . . . . . H331 H 0.1974 0.5882 -0.3341 0.0409 1.0000 Uiso R . . . . . H341 H 0.1944 -0.0936 -0.0736 0.0829 0.5000 Uiso R . . . . . H342 H 0.1436 -0.1566 -0.0181 0.0831 0.5000 Uiso R . . . . . H343 H 0.2393 -0.0293 0.0601 0.0826 0.5000 Uiso R . . . . . H351 H 0.1010 0.0303 -0.0502 0.0562 0.5000 Uiso R . . . . . H352 H 0.0040 -0.0946 -0.1124 0.0562 0.5000 Uiso 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 Sn1 0.01831(18) 0.02016(17) 0.02006(17) 0.00831(13) 0.01148(14) 0.00716(13) Sn2 0.01917(18) 0.01748(17) 0.01865(17) 0.00671(13) 0.01003(13) 0.00598(13) Sn3 0.01892(18) 0.01991(17) 0.01994(17) 0.00953(13) 0.00993(14) 0.00777(13) C1 0.051(4) 0.034(3) 0.058(4) 0.025(3) 0.040(3) 0.029(3) C2 0.056(4) 0.056(4) 0.062(4) 0.038(4) 0.046(4) 0.034(4) C3 0.072(5) 0.052(4) 0.073(5) 0.041(4) 0.057(4) 0.038(4) C4 0.106(8) 0.079(6) 0.104(7) 0.055(6) 0.086(7) 0.058(6) C5 0.027(3) 0.023(2) 0.031(3) 0.014(2) 0.017(2) 0.016(2) C6 0.048(4) 0.036(3) 0.031(3) 0.012(3) 0.022(3) 0.020(3) C7 0.063(5) 0.035(3) 0.051(4) 0.018(3) 0.038(4) 0.024(3) C8 0.065(5) 0.055(5) 0.071(5) 0.018(4) 0.047(5) 0.027(4) C9 0.027(3) 0.025(3) 0.031(3) 0.012(2) 0.017(2) 0.018(2) C10 0.027(3) 0.032(3) 0.035(3) 0.013(2) 0.015(2) 0.013(2) C11 0.047(4) 0.043(4) 0.046(4) 0.015(3) 0.025(3) 0.029(3) C12 0.052(5) 0.083(6) 0.059(5) 0.033(4) 0.025(4) 0.044(4) C13 0.020(3) 0.021(2) 0.024(2) 0.008(2) 0.009(2) 0.007(2) C14 0.020(3) 0.027(3) 0.030(3) 0.012(2) 0.013(2) 0.006(2) C15 0.027(3) 0.039(3) 0.034(3) 0.011(3) 0.017(3) 0.003(3) C16 0.048(4) 0.040(3) 0.057(4) 0.021(3) 0.038(3) 0.006(3) C17 0.030(3) 0.027(3) 0.063(4) 0.012(3) 0.022(3) -0.001(3) C18 0.033(3) 0.038(3) 0.041(4) 0.006(3) 0.012(3) -0.006(3) C19 0.035(3) 0.033(3) 0.035(3) 0.008(3) 0.016(3) 0.000(3) C20 0.022(3) 0.028(3) 0.019(2) 0.008(2) 0.010(2) 0.007(2) C21 0.022(3) 0.032(3) 0.019(2) 0.013(2) 0.009(2) 0.004(2) C22 0.033(3) 0.037(3) 0.036(3) 0.023(3) 0.015(3) 0.011(3) C23 0.029(3) 0.065(4) 0.049(4) 0.040(4) 0.017(3) 0.021(3) C24 0.018(3) 0.069(5) 0.041(4) 0.029(3) -0.001(3) 0.001(3) C25 0.036(4) 0.043(4) 0.039(4) 0.012(3) -0.002(3) -0.010(3) C26 0.030(3) 0.036(3) 0.032(3) 0.014(3) 0.005(3) 0.006(3) C27 0.028(3) 0.021(2) 0.021(2) 0.008(2) 0.013(2) 0.004(2) C28 0.032(3) 0.028(3) 0.020(2) 0.010(2) 0.012(2) 0.004(2) C29 0.046(4) 0.036(3) 0.034(3) 0.021(3) 0.022(3) 0.010(3) C30 0.059(4) 0.041(3) 0.035(3) 0.026(3) 0.018(3) 0.016(3) C31 0.066(5) 0.030(3) 0.028(3) 0.012(3) 0.025(3) 0.002(3) C32 0.047(4) 0.043(3) 0.030(3) 0.012(3) 0.024(3) 0.000(3) C33 0.037(3) 0.033(3) 0.033(3) 0.015(2) 0.021(3) 0.005(2) O1 0.0182(17) 0.0242(17) 0.0225(17) 0.0113(14) 0.0119(14) 0.0101(14) O2 0.0172(17) 0.0215(16) 0.0195(16) 0.0079(13) 0.0107(14) 0.0046(14) O3 0.0217(17) 0.0181(16) 0.0183(16) 0.0074(13) 0.0086(14) 0.0064(14) O4 0.0240(18) 0.0240(18) 0.0271(19) 0.0099(15) 0.0144(16) 0.0040(15) O5 0.0228(19) 0.0262(18) 0.0306(19) 0.0076(16) 0.0166(16) 0.0015(15) O6 0.0239(19) 0.0227(17) 0.0185(17) 0.0054(14) 0.0031(15) 0.0075(15) O7 0.0229(18) 0.0238(18) 0.0196(17) 0.0075(14) 0.0063(15) 0.0044(15) O8 0.029(2) 0.033(2) 0.0260(18) 0.0187(16) 0.0157(16) 0.0118(16) O9 0.0263(19) 0.0323(19) 0.0240(18) 0.0153(15) 0.0162(16) 0.0096(16) _refine_ls_extinction_method None loop_ _geom_bond_atom_site_label_1 _geom_bond_site_symmetry_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Sn1 . O2 2_565 2.082(3) yes Sn1 . C1 . 2.140(6) yes Sn1 . O1 . 2.091(3) yes Sn1 . O3 . 2.085(3) yes Sn1 . O4 . 2.162(4) yes Sn1 . O9 . 2.159(3) yes Sn2 . C5 . 2.125(5) yes Sn2 . O1 . 2.082(3) yes Sn2 . O2 . 2.096(3) yes Sn2 . O3 . 2.082(3) yes Sn2 . O5 . 2.166(4) yes Sn2 . O6 . 2.158(3) yes Sn3 . O8 2_565 2.180(4) yes Sn3 . O3 2_565 2.085(3) yes Sn3 . C9 . 2.126(5) yes Sn3 . O1 . 2.086(3) yes Sn3 . O2 . 2.088(3) yes Sn3 . O7 . 2.176(3) yes C1 . C2 . 1.466(9) yes C1 . H12 . 0.970 no C1 . H13 . 0.968 no C2 . C3 . 1.504(10) yes C2 . H21 . 0.974 no C2 . H22 . 0.976 no C3 . C4 . 1.476(11) yes C3 . H31 . 0.969 no C3 . H32 . 0.973 no C4 . H41 . 0.965 no C4 . H42 . 0.959 no C4 . H43 . 0.961 no C5 . C6 . 1.521(8) yes C5 . H52 . 0.969 no C5 . H53 . 0.967 no C6 . C7 . 1.517(9) yes C6 . H61 . 0.986 no C6 . H62 . 0.975 no C7 . C8 . 1.480(12) yes C7 . H71 . 0.971 no C7 . H72 . 0.978 no C8 . H81 . 0.965 no C8 . H82 . 0.964 no C8 . H83 . 0.964 no C9 . C10 . 1.533(8) yes C9 . H92 . 0.970 no C9 . H93 . 0.962 no C10 . C11 . 1.505(8) yes C10 . H101 . 0.978 no C10 . H102 . 0.970 no C11 . C12 . 1.530(11) yes C11 . H111 . 0.966 no C11 . H112 . 0.970 no C12 . H121 . 0.958 no C12 . H122 . 0.961 no C12 . H123 . 0.966 no C13 . C14 . 1.485(7) yes C13 . O4 . 1.259(6) yes C13 . O5 . 1.268(7) yes C14 . C15 . 1.384(8) yes C14 . C19 . 1.388(8) yes C15 . C16 . 1.380(9) yes C15 . H151 . 0.929 no C16 . C17 . 1.366(10) yes C16 . H161 . 0.932 no C17 . C18 . 1.375(10) yes C17 . H171 . 0.928 no C18 . C19 . 1.379(9) yes C18 . H181 . 0.929 no C19 . H191 . 0.927 no C20 . C21 . 1.486(7) yes C20 . O6 . 1.266(6) yes C20 . O7 . 1.259(6) yes C21 . C22 . 1.402(8) yes C21 . C26 . 1.368(8) yes C22 . C23 . 1.388(9) yes C22 . H221 . 0.935 no C23 . C24 . 1.364(11) yes C23 . H231 . 0.927 no C24 . C25 . 1.382(11) yes C24 . H241 . 0.934 no C25 . C26 . 1.379(9) yes C25 . H251 . 0.929 no C26 . H261 . 0.922 no C27 . C28 . 1.485(7) yes C27 . O8 . 1.265(7) yes C27 . O9 . 1.269(7) yes C28 . C29 . 1.391(9) yes C28 . C33 . 1.383(9) yes C29 . C30 . 1.386(9) yes C29 . H291 . 0.926 no C30 . C31 . 1.395(11) yes C30 . H301 . 0.934 no C31 . C32 . 1.370(10) yes C31 . H311 . 0.927 no C32 . C33 . 1.404(8) yes C32 . H321 . 0.933 no C33 . H331 . 0.936 no C34 . C35 . 1.39(2) yes C34 . H341 . 0.956 no C34 . H342 . 0.960 no C34 . H343 . 0.966 no C35 . O10 2_555 1.581(19) yes C35 . O10 . 1.273(18) yes C35 . H351 . 0.960 no C35 . H352 . 0.960 no loop_ _geom_angle_atom_site_label_1 _geom_angle_site_symmetry_1 _geom_angle_atom_site_label_2 _geom_angle_site_symmetry_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag O2 2_565 Sn1 . C1 . 100.9(2) yes O2 2_565 Sn1 . O1 . 104.26(13) yes C1 . Sn1 . O1 . 98.4(2) yes O2 2_565 Sn1 . O3 . 78.09(13) yes C1 . Sn1 . O3 . 175.70(19) yes O1 . Sn1 . O3 . 77.86(13) yes O2 2_565 Sn1 . O4 . 158.25(14) yes C1 . Sn1 . O4 . 94.9(2) yes O1 . Sn1 . O4 . 87.87(14) yes O3 . Sn1 . O4 . 87.15(14) yes O2 2_565 Sn1 . O9 . 85.16(13) yes C1 . Sn1 . O9 . 95.6(2) yes O1 . Sn1 . O9 . 161.22(13) yes O3 . Sn1 . O9 . 88.51(14) yes O4 . Sn1 . O9 . 78.51(14) yes C5 . Sn2 . O1 . 177.35(17) yes C5 . Sn2 . O2 . 101.19(18) yes O1 . Sn2 . O2 . 78.24(14) yes C5 . Sn2 . O3 . 99.58(17) yes O1 . Sn2 . O3 . 78.14(13) yes O2 . Sn2 . O3 . 105.19(13) yes C5 . Sn2 . O5 . 93.47(18) yes O1 . Sn2 . O5 . 87.75(14) yes O2 . Sn2 . O5 . 159.36(14) yes O3 . Sn2 . O5 . 86.36(14) yes C5 . Sn2 . O6 . 95.39(17) yes O1 . Sn2 . O6 . 87.16(13) yes O2 . Sn2 . O6 . 86.38(14) yes O3 . Sn2 . O6 . 158.79(15) yes O5 . Sn2 . O6 . 77.77(15) yes O8 2_565 Sn3 . O3 2_565 87.30(14) yes O8 2_565 Sn3 . C9 . 95.35(19) yes O3 2_565 Sn3 . C9 . 98.43(18) yes O8 2_565 Sn3 . O1 . 159.17(14) yes O3 2_565 Sn3 . O1 . 104.55(13) yes C9 . Sn3 . O1 . 99.67(18) yes O8 2_565 Sn3 . O2 . 87.74(14) yes O3 2_565 Sn3 . O2 . 77.98(13) yes C9 . Sn3 . O2 . 175.18(17) yes O1 . Sn3 . O2 . 78.31(13) yes O8 2_565 Sn3 . O7 . 79.80(14) yes O3 2_565 Sn3 . O7 . 162.66(14) yes C9 . Sn3 . O7 . 94.29(18) yes O1 . Sn3 . O7 . 84.74(14) yes O2 . Sn3 . O7 . 89.89(14) yes Sn1 . C1 . C2 . 119.3(4) yes Sn1 . C1 . H12 . 106.7 no C2 . C1 . H12 . 106.4 no Sn1 . C1 . H13 . 107.4 no C2 . C1 . H13 . 107.9 no H12 . C1 . H13 . 108.8 no C1 . C2 . C3 . 114.6(6) yes C1 . C2 . H21 . 107.2 no C3 . C2 . H21 . 107.3 no C1 . C2 . H22 . 109.0 no C3 . C2 . H22 . 108.8 no H21 . C2 . H22 . 109.8 no C2 . C3 . C4 . 115.6(6) yes C2 . C3 . H31 . 107.6 no C4 . C3 . H31 . 107.9 no C2 . C3 . H32 . 108.1 no C4 . C3 . H32 . 108.1 no H31 . C3 . H32 . 109.4 no C3 . C4 . H41 . 109.9 no C3 . C4 . H42 . 109.8 no H41 . C4 . H42 . 109.4 no C3 . C4 . H43 . 109.4 no H41 . C4 . H43 . 109.1 no H42 . C4 . H43 . 109.2 no Sn2 . C5 . C6 . 115.7(4) yes Sn2 . C5 . H52 . 107.4 no C6 . C5 . H52 . 107.9 no Sn2 . C5 . H53 . 107.3 no C6 . C5 . H53 . 107.9 no H52 . C5 . H53 . 110.6 no C5 . C6 . C7 . 112.8(5) yes C5 . C6 . H61 . 108.7 no C7 . C6 . H61 . 109.3 no C5 . C6 . H62 . 109.1 no C7 . C6 . H62 . 108.0 no H61 . C6 . H62 . 108.9 no C6 . C7 . C8 . 114.2(6) yes C6 . C7 . H71 . 106.9 no C8 . C7 . H71 . 108.5 no C6 . C7 . H72 . 108.6 no C8 . C7 . H72 . 108.2 no H71 . C7 . H72 . 110.4 no C7 . C8 . H81 . 109.4 no C7 . C8 . H82 . 110.1 no H81 . C8 . H82 . 109.5 no C7 . C8 . H83 . 109.8 no H81 . C8 . H83 . 108.9 no H82 . C8 . H83 . 109.1 no Sn3 . C9 . C10 . 114.5(4) yes Sn3 . C9 . H92 . 107.2 no C10 . C9 . H92 . 108.3 no Sn3 . C9 . H93 . 108.3 no C10 . C9 . H93 . 109.0 no H92 . C9 . H93 . 109.4 no C9 . C10 . C11 . 112.7(5) yes C9 . C10 . H101 . 109.4 no C11 . C10 . H101 . 108.8 no C9 . C10 . H102 . 108.6 no C11 . C10 . H102 . 108.1 no H101 . C10 . H102 . 109.1 no C10 . C11 . C12 . 112.4(6) yes C10 . C11 . H111 . 107.7 no C12 . C11 . H111 . 108.7 no C10 . C11 . H112 . 109.0 no C12 . C11 . H112 . 108.9 no H111 . C11 . H112 . 110.2 no C11 . C12 . H121 . 110.3 no C11 . C12 . H122 . 108.6 no H121 . C12 . H122 . 109.1 no C11 . C12 . H123 . 109.6 no H121 . C12 . H123 . 109.4 no H122 . C12 . H123 . 109.7 no C14 . C13 . O4 . 117.6(5) yes C14 . C13 . O5 . 116.6(4) yes O4 . C13 . O5 . 125.7(5) yes C13 . C14 . C15 . 120.2(5) yes C13 . C14 . C19 . 120.6(5) yes C15 . C14 . C19 . 119.2(5) yes C14 . C15 . C16 . 120.1(6) yes C14 . C15 . H151 . 119.4 no C16 . C15 . H151 . 120.5 no C15 . C16 . C17 . 120.3(6) yes C15 . C16 . H161 . 120.0 no C17 . C16 . H161 . 119.8 no C16 . C17 . C18 . 120.4(6) yes C16 . C17 . H171 . 119.8 no C18 . C17 . H171 . 119.9 no C17 . C18 . C19 . 119.9(6) yes C17 . C18 . H181 . 119.7 no C19 . C18 . H181 . 120.4 no C14 . C19 . C18 . 120.2(6) yes C14 . C19 . H191 . 119.9 no C18 . C19 . H191 . 120.0 no C21 . C20 . O6 . 116.7(5) yes C21 . C20 . O7 . 118.2(5) yes O6 . C20 . O7 . 125.1(5) yes C20 . C21 . C22 . 119.7(5) yes C20 . C21 . C26 . 121.0(5) yes C22 . C21 . C26 . 119.2(5) yes C21 . C22 . C23 . 119.1(6) yes C21 . C22 . H221 . 120.9 no C23 . C22 . H221 . 120.0 no C22 . C23 . C24 . 121.1(6) yes C22 . C23 . H231 . 119.6 no C24 . C23 . H231 . 119.3 no C23 . C24 . C25 . 119.4(6) yes C23 . C24 . H241 . 120.3 no C25 . C24 . H241 . 120.2 no C24 . C25 . C26 . 120.2(7) yes C24 . C25 . H251 . 120.2 no C26 . C25 . H251 . 119.6 no C25 . C26 . C21 . 120.8(6) yes C25 . C26 . H261 . 119.7 no C21 . C26 . H261 . 119.4 no C28 . C27 . O8 . 118.2(5) yes C28 . C27 . O9 . 116.3(5) yes O8 . C27 . O9 . 125.5(5) yes C27 . C28 . C29 . 120.5(5) yes C27 . C28 . C33 . 119.8(5) yes C29 . C28 . C33 . 119.7(5) yes C28 . C29 . C30 . 120.4(7) yes C28 . C29 . H291 . 119.1 no C30 . C29 . H291 . 120.5 no C29 . C30 . C31 . 119.7(6) yes C29 . C30 . H301 . 119.8 no C31 . C30 . H301 . 120.5 no C30 . C31 . C32 . 120.1(6) yes C30 . C31 . H311 . 120.2 no C32 . C31 . H311 . 119.6 no C31 . C32 . C33 . 120.2(7) yes C31 . C32 . H321 . 120.9 no C33 . C32 . H321 . 119.0 no C32 . C33 . C28 . 119.9(6) yes C32 . C33 . H331 . 120.4 no C28 . C33 . H331 . 119.8 no Sn1 . O1 . Sn3 . 132.72(17) yes Sn1 . O1 . Sn2 . 100.11(14) yes Sn3 . O1 . Sn2 . 100.24(15) yes Sn2 . O2 . Sn3 . 99.73(15) yes Sn2 . O2 . Sn1 2_565 132.01(16) yes Sn3 . O2 . Sn1 2_565 100.23(14) yes Sn1 . O3 . Sn3 2_565 100.23(14) yes Sn1 . O3 . Sn2 . 100.29(14) yes Sn3 2_565 O3 . Sn2 . 131.86(18) yes Sn1 . O4 . C13 . 129.5(4) yes Sn2 . O5 . C13 . 130.1(3) yes Sn2 . O6 . C20 . 128.7(3) yes Sn3 . O7 . C20 . 128.2(3) yes Sn3 2_565 O8 . C27 . 128.6(3) yes Sn1 . O9 . C27 . 130.9(3) yes C35 . C34 . H341 . 108.9 no C35 . C34 . H342 . 110.5 no H341 . C34 . H342 . 109.2 no C35 . C34 . H343 . 108.8 no H341 . C34 . H343 . 110.0 no H342 . C34 . H343 . 109.4 no O10 2_555 C35 . C34 . 157.8(14) yes C34 . C35 . O10 . 119.5(13) yes O10 2_555 C35 . H351 . 91.2 no C34 . C35 . H351 . 106.9 no O10 . C35 . H351 . 106.9 no O10 2_555 C35 . H352 . 77.9 no C34 . C35 . H352 . 106.9 no O10 . C35 . H352 . 106.9 no H351 . C35 . H352 . 109.5 no C35 2_555 O10 . C35 . 139.6(8) yes