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#\#CIF_1.0 ################################################################################ # # # This CIF is a part of the B-IncStrDB # # (Bilbao Incommensurate Structures Database) # # http://www.cryst.ehu.eus/bincstrdb/ # # # # Please note that the structure of the CIF file may differ from the one # # deposited, as it may have been modified to comply with the standard. The # # file has been validated against official dictionaries as well as local # # dictionaries including non-standard data names used by SHELXL (Sheldrick, # # G. M. (2008). Acta Cryst. A 64, 112-122) and JANA (Petricek, V., Dusek, M. # # and Palatinus, L. (2014), Z. Kristallogr. 229, 345-352). # # # # For comments and/or criticisms, please e-mail to administrador-bcs@ehu.es # # # ################################################################################ data_I _audit_creation_method 'Jana2006 Version : 25/10/2015' _journal_name_full 'Zeitschrift fur Kristallographie-Crystalline Materials' _journal_year 2016 _journal_volume 231(7) _journal_issue 7 _journal_page_first 427 _journal_page_last 434 _journal_paper_doi https://doi.org/10.1515/zkri-2016-1952 _publ_contact_author_name 'Schoenleber, Andreas' _publ_contact_author_email andreas.schoenleber@uni-bayreuth.de _publ_requested_journal 'ZEITSCHRIFT F\"UR KRISTALLOGRAPHIE-CRYSTALLINE MATERIALS' _publ_section_title 'Superspace description of trimethyltin hydroxide at T = 100 K' loop_ _publ_author_name _publ_author_footnote _publ_author_address 'Dey, Somnath' ? ;Laboratory of Crystallography University of Bayreuth D-95440 Bayreuth Germany ; 'Schoenleber, Andreas' ? ;Laboratory of Crystallography University of Bayreuth D-95440 Bayreuth Germany ; 'Mondal, Swastik' ? ;Laboratory of Crystallography University of Bayreuth D-95440 Bayreuth Germany ; 'van Smaalen, Sander' ? ;Laboratory of Crystallography University of Bayreuth D-95440 Bayreuth Germany ; _publ_section_references ; Petricek, V., Dusek, M. & Palatinus L. (2014). Z. Kristallogr. 229(5), 345-352. Palatinus L. & Chapuis G. (2007). J. Appl. Cryst. 40, 786-790. ; _chemical_formula_sum 'C3 H10 O1 Sn1' _chemical_formula_weight 180.8 _space_group_crystal_system orthorhombic _space_group_ssg_name P21212(00\g)00s loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 -x1,-x2,x3,x4+1/2 3 -x1+1/2,x2+1/2,-x3,-x4+1/2 4 x1+1/2,-x2+1/2,-x3,-x4 _cell_length_a 6.65189(17) _cell_length_b 10.6664(2) _cell_length_c 4.14518(7) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 294.106(14) loop_ _twin_individual_id _twin_individual_mass_fraction_refined _twin_individual_twin_matrix_11 _twin_individual_twin_matrix_12 _twin_individual_twin_matrix_13 _twin_individual_twin_matrix_21 _twin_individual_twin_matrix_22 _twin_individual_twin_matrix_23 _twin_individual_twin_matrix_31 _twin_individual_twin_matrix_32 _twin_individual_twin_matrix_33 1 0.70(4) 1 0 0 0 1 0 0 0 1 2 0.30(4) -1 0 0 0 -1 0 0 0 -1 _cell_modulation_dimension 1 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.000000 0.000000 0.500000 _jana_cell_commen_supercell_matrix_1_1 1 _jana_cell_commen_supercell_matrix_2_2 1 _jana_cell_commen_supercell_matrix_3_3 2 _cell_formula_units_Z 2 _cell_measurement_reflns_used 3276 _cell_measurement_theta_min 2.41244 _cell_measurement_theta_max 29.47209 _cell_measurement_temperature 100.0(3) _exptl_crystal_type_of_structure mod _exptl_crystal_density_diffrn 2.0418 _exptl_crystal_F_000 172 _exptl_absorpt_coefficient_mu 2.192 _exptl_crystal_description needle _exptl_crystal_size_max 0.35 _exptl_crystal_size_mid 0.08 _exptl_crystal_size_min 0.08 _exptl_crystal_colour 'translucent colourless' _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details '(SADABS; Sheldrick, 2008)' _exptl_absorpt_correction_T_min 0.3016 _exptl_absorpt_correction_T_max 0.4317 _diffrn_ambient_temperature 100.0(3) _diffrn_radiation_type synchrotron _diffrn_radiation_wavelength 0.55999 _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type MARCCD _diffrn_measurement_method \f\w _diffrn_reflns_number 9774 _diffrn_reflns_theta_min 2.45 _diffrn_reflns_theta_max 29.47 _diffrn_reflns_theta_full 29.47 _diffrn_measured_fraction_theta_max 0.99 _diffrn_measured_fraction_theta_full 0.99 _diffrn_reflns_av_R_equivalents 0.0192 _diffrn_reflns_av_unetI/netI 0.0183 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -7 _diffrn_reflns_limit_l_max 6 _diffrn_reflns_limit_index_m_1_min -1 _diffrn_reflns_limit_index_m_1_max 1 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? _diffrn_radiation_probe x-ray _reflns_number_total 3273 _reflns_number_gt 3174 _reflns_threshold_expression I>3\s(I) _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.0215 _refine_ls_wR_factor_gt 0.0326 _refine_ls_R_factor_all 0.0221 _refine_ls_wR_factor_ref 0.0328 _refine_ls_goodness_of_fit_ref 1.91 _refine_ls_goodness_of_fit_gt 1.92 _refine_ls_number_reflns 3273 _refine_ls_number_parameters 50 _refine_ls_number_restraints 2 _refine_ls_number_constraints 51 _refine_ls_weighting_scheme sigma _refine_ls_weighting_details w=1/(\s^2^(F)+0.0001F^2^) _refine_ls_hydrogen_treatment mixed _refine_ls_shift/su_max 0.0006 _refine_ls_shift/su_mean 0.0000 _refine_diff_density_max 1.57 _refine_diff_density_min -1.00 _refine_ls_extinction_method none _refine_ls_abs_structure_details '1371 of Friedel pairs used in the refinement' _refine_ls_abs_structure_Flack 0.30(4) loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C 0.0015 0.0010 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' H 0.0000 0.0000 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' O 0.0061 0.0037 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Sn -1.1395 0.9433 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' loop_ _restr_distance_atom_site_label_1 _restr_distance_site_symmetry_1 _restr_distance_atom_site_label_2 _restr_distance_site_symmetry_2 _restr_distance_target _restr_distance_target_weight_param O1 ? H1o1 ? 0.82 0.01 loop_ _restr_angle_atom_site_label_1 _restr_angle_atom_site_label_2 _restr_angle_atom_site_label_3 _restr_angle_target _restr_angle_target_weight_param Sn1 O1 H1o1 110 1 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_site_symmetry_multiplicity _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_disorder_assembly _atom_site_disorder_group Sn1 Sn 0.006728(10) -0.002114(6) 0.17590(2) Uani 0.01394(3) 4 0.5 d ? ? ? O1 O 0.10310(17) -0.03232(12) -0.3254(2) Uani 0.0240(3) 4 0.5 d ? ? ? C1 C 0.31222(19) 0.00470(16) 0.3333(3) Uani 0.0248(4) 4 0.5 d ? ? ? C2 C -0.1419(2) 0.16551(13) 0.0340(3) Uani 0.0224(3) 4 0.5 d ? ? ? C3 C -0.1459(2) -0.17811(13) 0.1764(4) Uani 0.0248(4) 4 0.5 d ? ? ? H1o1 H 0.187(3) -0.0887(14) -0.334(2) Uiso 0.036 4 0.5 d ? ? ? H1c1 H 0.391055 0.050326 0.178854 Uiso 0.0373 4 0.5 d ? ? ? H2c1 H 0.31928 0.045887 0.538897 Uiso 0.0373 4 0.5 d ? ? ? H3c1 H 0.363665 -0.079044 0.352859 Uiso 0.0373 4 0.5 d ? ? ? H1c2 H -0.107784 0.184926 -0.185381 Uiso 0.0337 4 0.5 d ? ? ? H2c2 H -0.284699 0.1542 0.051638 Uiso 0.0337 4 0.5 d ? ? ? H3c2 H -0.100481 0.233096 0.171727 Uiso 0.0337 4 0.5 d ? ? ? H1c3 H -0.273851 -0.169024 0.280994 Uiso 0.0372 4 0.5 d ? ? ? H2c3 H -0.165936 -0.205563 -0.041803 Uiso 0.0372 4 0.5 d ? ? ? H3c3 H -0.066616 -0.238921 0.290247 Uiso 0.0372 4 0.5 d ? ? ? loop_ _atom_site_aniso_label _atom_site_aniso_type_symbol _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Sn1 Sn 0.01527(5) 0.01497(6) 0.01158(6) 0.00005(4) -0.000738(18) 0.00040(2) O1 O 0.0231(5) 0.0336(6) 0.0152(4) 0.0086(5) 0.0014(3) 0.0015(3) C1 C 0.0184(5) 0.0304(9) 0.0258(7) -0.0001(8) -0.0025(4) -0.0013(5) C2 C 0.0232(6) 0.0201(6) 0.0241(6) 0.0033(5) 0.0010(5) 0.0027(5) C3 C 0.0251(6) 0.0214(6) 0.0280(6) -0.0046(5) 0.0000(6) 0.0000(5) loop_ _atom_site_Fourier_wave_vector_seq_id _jana_atom_site_Fourier_wave_vector_q1_coeff 1 1 loop_ _atom_site_occ_special_func_atom_site_label _atom_site_occ_special_func_crenel_c _atom_site_occ_special_func_crenel_w Sn1 0.09067(10) 0.5 O1 -0.16 0.5 C1 0.16937(18) 0.5 C2 0.01973(19) 0.5 C3 0.0909(2) 0.5 H1o1 -0.1645(11) 0.5 H1c1 0.0922 0.5 H2c1 0.2722 0.5 H3c1 0.1792 0.5 H1c2 -0.09 0.5 H2c2 0.0285 0.5 H3c2 0.0886 0.5 H1c3 0.1432 0.5 H2c3 -0.0182 0.5 H3c3 0.1478 0.5 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_ssg_symmetry_1 _geom_bond_site_ssg_symmetry_2 _geom_bond_distance_av _geom_bond_distance_min _geom_bond_distance_max _geom_bond_publ_flag Sn1 O1 ? ? 2.1985(9) 2.1985(9) 2.1985(9) ? Sn1 O1 ? 2_5565 2.2229(9) 2.2229(9) 2.2229(9) ? Sn1 C1 ? ? 2.1355(13) 2.1355(13) 2.1355(13) ? Sn1 C2 ? ? 2.1262(14) 2.1262(14) 2.1262(14) ? Sn1 C3 ? ? 2.1343(14) 2.1343(14) 2.1343(14) ? Sn1 H1o1 ? ? 2.600(12) 2.600(12) 2.600(12) ? Sn1 H1o1 ? 2_5565 2.591(12) 2.591(12) 2.591(12) ? Sn1 H1c1 ? ? 2.6170(3) 2.6170(3) 2.6170(3) ? Sn1 H2c1 ? ? 2.61701(19) 2.61701(19) 2.61701(19) ? Sn1 H3c1 ? ? 2.6170(2) 2.6170(2) 2.6170(2) ? Sn1 H1c2 ? ? 2.60830(8) 2.60830(8) 2.60830(8) ? Sn1 H2c2 ? ? 2.60829(16) 2.60829(16) 2.60829(16) ? Sn1 H3c2 ? ? 2.60829(7) 2.60829(7) 2.60829(7) ? Sn1 H1c3 ? ? 2.61586(15) 2.61586(15) 2.61586(15) ? Sn1 H2c3 ? ? 2.61586(9) 2.61586(9) 2.61586(9) ? Sn1 H3c3 ? ? 2.61586(7) 2.61586(7) 2.61586(7) ? O1 H1o1 ? ? 0.820(16) 0.820(16) 0.820(16) ? O1 H1c1 ? ? 2.9691(10) 2.9691(10) 2.9691(10) ? O1 H2c1 ? 2_5545 2.8690(11) 2.8690(11) 2.8690(11) ? O1 H1c2 ? ? 2.7702(12) 2.7702(12) 2.7702(12) ? O1 H3c2 ? 2_5545 2.9885(11) 2.9885(11) 2.9885(11) ? O1 H1c3 ? 2_5545 2.9264(11) 2.9264(11) 2.9264(11) ? O1 H2c3 ? ? 2.8284(11) 2.8284(11) 2.8284(11) ? C1 H1c1 ? ? 0.9600(14) 0.9600(14) 0.9600(14) ? C1 H2c1 ? ? 0.9600(14) 0.9600(14) 0.9600(14) ? C1 H3c1 ? ? 0.9600(16) 0.9600(16) 0.9600(16) ? C2 H1o1 ? 2_5565 2.759(10) 2.759(10) 2.759(10) ? C2 H1c2 ? ? 0.9600(14) 0.9600(14) 0.9600(14) ? C2 H2c2 ? ? 0.9600(16) 0.9600(16) 0.9600(16) ? C2 H3c2 ? ? 0.9600(14) 0.9600(14) 0.9600(14) ? C3 H1o1 ? 4_4455 2.803(15) 2.803(15) 2.803(15) ? C3 H1c3 ? ? 0.9600(16) 0.9600(16) 0.9600(16) ? C3 H2c3 ? ? 0.9600(16) 0.9600(16) 0.9600(16) ? C3 H3c3 ? ? 0.9600(15) 0.9600(15) 0.9600(15) ? H1o1 H1c1 ? ? 2.928(13) 2.928(13) 2.928(13) ? H1o1 H2c2 ? 2_5545 2.719(10) 2.719(10) 2.719(10) ? H1o1 H3c2 ? 2_5545 2.625(12) 2.625(12) 2.625(12) ? H1o1 H1c3 ? 4_5455 2.607(15) 2.607(15) 2.607(15) ? H1o1 H2c3 ? ? 2.920(15) 2.920(15) 2.920(15) ? H1o1 H2c3 ? 4_5455 2.865(14) 2.865(14) 2.865(14) ? H1o1 H3c3 ? 4_5455 2.471(16) 2.471(16) 2.471(16) ? H1c1 H2c1 ? ? 1.567673(15) 1.567673(15) 1.567673(15) ? H1c1 H3c1 ? ? 1.567675(2) 1.567675(2) 1.567675(2) ? H1c1 H1c2 ? 4_5555 2.8240(2) 2.8240(2) 2.8240(2) ? H1c1 H2c2 ? 1_6555 2.48147(19) 2.48147(19) 2.48147(19) ? H1c1 H3c2 ? 4_5555 2.7298(19) 2.7298(19) 2.7298(19) ? H2c1 H3c1 ? ? 1.567670(6) 1.567670(6) 1.567670(6) ? H2c1 H2c3 ? 2_5565 2.63859(4) 2.63859(4) 2.63859(4) ? H2c1 H3c3 ? 3_5565 2.91152(10) 2.91152(10) 2.91152(10) ? H3c1 H1c2 ? 2_5565 2.79935(11) 2.79935(11) 2.79935(11) ? H3c1 H1c3 ? 1_6555 2.6122(2) 2.6122(2) 2.6122(2) ? H3c1 H2c3 ? 4_5455 2.6419034(15) 2.6419034(15) 2.6419034(15) ? H1c2 H2c2 ? ? 1.56768(9) 1.56768(9) 1.56768(9) ? H1c2 H2c2 ? 4_5555 2.80545(17) 2.80545(17) 2.80545(17) ? H1c2 H3c2 ? ? 1.5677(17) 1.5677(17) 1.5677(17) ? H1c2 H3c3 ? 2_5545 2.53025(5) 2.53025(5) 2.53025(5) ? H2c2 H3c2 ? ? 1.56767(10) 1.56767(10) 1.56767(10) ? H2c2 H3c2 ? 4_4555 2.59128(17) 2.59128(17) 2.59128(17) ? H3c2 H1c3 ? 3_4565 2.63348(3) 2.63348(3) 2.63348(3) ? H1c3 H2c3 ? ? 1.56767(3) 1.56767(3) 1.56767(3) ? H1c3 H3c3 ? ? 1.56767(12) 1.56767(12) 1.56767(12) ? H2c3 H3c3 ? ? 1.56767(3) 1.56767(3) 1.56767(3) ? H2c3 H3c3 ? 4_4455 2.9180(3) 2.9180(3) 2.9180(3) ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_ssg_symmetry_1 _geom_angle_site_ssg_symmetry_2 _geom_angle_site_ssg_symmetry_3 _geom_angle_av _geom_angle_min _geom_angle_max _geom_angle_publ_flag O1 Sn1 O1 ? ? 2_5565 177.46(4) 177.46(4) 177.46(4) ? O1 Sn1 C1 ? ? ? 90.93(4) 90.93(4) 90.93(4) ? O1 Sn1 C2 ? ? ? 89.85(5) 89.85(5) 89.85(5) ? O1 Sn1 C3 ? ? ? 90.62(5) 90.62(5) 90.62(5) ? O1 Sn1 H1o1 ? ? ? 17.2(3) 17.2(3) 17.2(3) ? O1 Sn1 H1o1 ? ? 2_5565 160.1(3) 160.1(3) 160.1(3) ? O1 Sn1 H1c1 ? ? ? 75.58 75.58 75.58 ? O1 Sn1 H2c1 ? ? ? 109.91 109.91 109.91 ? O1 Sn1 H3c1 ? ? ? 87.39 87.39 87.39 ? O1 Sn1 H1c2 ? ? ? 69.79 69.79 69.79 ? O1 Sn1 H2c2 ? ? ? 97.11 97.11 97.11 ? O1 Sn1 H3c2 ? ? ? 102.38 102.38 102.38 ? O1 Sn1 H1c3 ? ? ? 105.41 105.41 105.41 ? O1 Sn1 H2c3 ? ? ? 71.36 71.36 71.36 ? O1 Sn1 H3c3 ? ? ? 94.83 94.83 94.83 ? O1 Sn1 C1 2_5565 ? ? 91.32(4) 91.32(4) 91.32(4) ? O1 Sn1 C2 2_5565 ? ? 88.02(5) 88.02(5) 88.02(5) ? O1 Sn1 C3 2_5565 ? ? 89.32(5) 89.32(5) 89.32(5) ? O1 Sn1 H1o1 2_5565 ? ? 165.1(3) 165.1(3) 165.1(3) ? O1 Sn1 H1o1 2_5565 ? 2_5565 17.6(3) 17.6(3) 17.6(3) ? O1 Sn1 H1c1 2_5565 ? ? 106.34 106.34 106.34 ? O1 Sn1 H2c1 2_5565 ? ? 72.19 72.19 72.19 ? O1 Sn1 H3c1 2_5565 ? ? 95.13 95.13 95.13 ? O1 Sn1 H1c2 2_5565 ? ? 108.15 108.15 108.15 ? O1 Sn1 H2c2 2_5565 ? ? 80.43 80.43 80.43 ? O1 Sn1 H3c2 2_5565 ? ? 75.96 75.96 75.96 ? O1 Sn1 H1c3 2_5565 ? ? 73.92 73.92 73.92 ? O1 Sn1 H2c3 2_5565 ? ? 108.27 108.27 108.27 ? O1 Sn1 H3c3 2_5565 ? ? 85.97 85.97 85.97 ? C1 Sn1 C2 ? ? ? 119.90(6) 119.90(6) 119.90(6) ? C1 Sn1 C3 ? ? ? 118.84(6) 118.84(6) 118.84(6) ? C1 Sn1 H1o1 ? ? ? 79.8(3) 79.8(3) 79.8(3) ? C1 Sn1 H1o1 ? ? 2_5565 102.7(3) 102.7(3) 102.7(3) ? C1 Sn1 H1c1 ? ? ? 20.23 20.23 20.23 ? C1 Sn1 H2c1 ? ? ? 20.23 20.23 20.23 ? C1 Sn1 H3c1 ? ? ? 20.23 20.23 20.23 ? C1 Sn1 H1c2 ? ? ? 115.29 115.29 115.29 ? C1 Sn1 H2c2 ? ? ? 138.23 138.23 138.23 ? C1 Sn1 H3c2 ? ? ? 103.27 103.27 103.27 ? C1 Sn1 H1c3 ? ? ? 130.64 130.64 130.64 ? C1 Sn1 H2c3 ? ? ? 123.47 123.47 123.47 ? C1 Sn1 H3c3 ? ? ? 98.92 98.92 98.92 ? C2 Sn1 C3 ? ? ? 121.24(6) 121.24(6) 121.24(6) ? C2 Sn1 H1o1 ? ? ? 106.7(3) 106.7(3) 106.7(3) ? C2 Sn1 H1o1 ? ? 2_5565 70.8(3) 70.8(3) 70.8(3) ? C2 Sn1 H1c1 ? ? ? 106.02 106.02 106.02 ? C2 Sn1 H2c1 ? ? ? 111.35 111.35 111.35 ? C2 Sn1 H3c1 ? ? ? 139.75 139.75 139.75 ? C2 Sn1 H1c2 ? ? ? 20.3 20.3 20.3 ? C2 Sn1 H2c2 ? ? ? 20.3 20.3 20.3 ? C2 Sn1 H3c2 ? ? ? 20.3 20.3 20.3 ? C2 Sn1 H1c3 ? ? ? 106.65 106.65 106.65 ? C2 Sn1 H2c3 ? ? ? 113.45 113.45 113.45 ? C2 Sn1 H3c3 ? ? ? 140.84 140.84 140.84 ? C3 Sn1 H1o1 ? ? ? 84.7(3) 84.7(3) 84.7(3) ? C3 Sn1 H1o1 ? ? 2_5565 95.3(4) 95.3(4) 95.3(4) ? C3 Sn1 H1c1 ? ? ? 130.75 130.75 130.75 ? C3 Sn1 H2c1 ? ? ? 123.33 123.33 123.33 ? C3 Sn1 H3c1 ? ? ? 98.95 98.95 98.95 ? C3 Sn1 H1c2 ? ? ? 122.3 122.3 122.3 ? C3 Sn1 H2c2 ? ? ? 102.06 102.06 102.06 ? C3 Sn1 H3c2 ? ? ? 135.72 135.72 135.72 ? C3 Sn1 H1c3 ? ? ? 20.24 20.24 20.24 ? C3 Sn1 H2c3 ? ? ? 20.24 20.24 20.24 ? C3 Sn1 H3c3 ? ? ? 20.24 20.24 20.24 ? H1o1 Sn1 H1o1 ? ? 2_5565 177.1(4) 177.1(4) 177.1(4) ? H1o1 Sn1 H1c1 ? ? ? 68.28 68.28 68.28 ? H1o1 Sn1 H2c1 ? ? ? 99.87 99.87 99.87 ? H1o1 Sn1 H3c1 ? ? ? 72.48 72.48 72.48 ? H1o1 Sn1 H1c2 ? ? ? 86.5 86.5 86.5 ? H1o1 Sn1 H2c2 ? ? ? 114.11 114.11 114.11 ? H1o1 Sn1 H3c2 ? ? ? 117.52 117.52 117.52 ? H1o1 Sn1 H1c3 ? ? ? 102.84 102.84 102.84 ? H1o1 Sn1 H2c3 ? ? ? 68.09 68.09 68.09 ? H1o1 Sn1 H3c3 ? ? ? 83.71 83.71 83.71 ? H1o1 Sn1 H1c1 2_5565 ? ? 113.67 113.67 113.67 ? H1o1 Sn1 H2c1 2_5565 ? ? 82.58 82.58 82.58 ? H1o1 Sn1 H3c1 2_5565 ? ? 110.37 110.37 110.37 ? H1o1 Sn1 H1c2 2_5565 ? ? 91.08 91.08 91.08 ? H1o1 Sn1 H2c2 2_5565 ? ? 63.05 63.05 63.05 ? H1o1 Sn1 H3c2 2_5565 ? ? 60.65 60.65 60.65 ? H1o1 Sn1 H1c3 2_5565 ? ? 76.68 76.68 76.68 ? H1o1 Sn1 H2c3 2_5565 ? ? 111.24 111.24 111.24 ? H1o1 Sn1 H3c3 2_5565 ? ? 97.26 97.26 97.26 ? H1c1 Sn1 H2c1 ? ? ? 34.86 34.86 34.86 ? H1c1 Sn1 H3c1 ? ? ? 34.86 34.86 34.86 ? H1c1 Sn1 H1c2 ? ? ? 97.15 97.15 97.15 ? H1c1 Sn1 H2c2 ? ? ? 126.18 126.18 126.18 ? H1c1 Sn1 H3c2 ? ? ? 93.53 93.53 93.53 ? H1c1 Sn1 H1c3 ? ? ? 147.32 147.32 147.32 ? H1c1 Sn1 H2c3 ? ? ? 127.43 127.43 127.43 ? H1c1 Sn1 H3c3 ? ? ? 112.81 112.81 112.81 ? H2c1 Sn1 H3c1 ? ? ? 34.86 34.86 34.86 ? H2c1 Sn1 H1c2 ? ? ? 114.36 114.36 114.36 ? H2c1 Sn1 H2c2 ? ? ? 125.38 125.38 125.38 ? H2c1 Sn1 H3c2 ? ? ? 91.88 91.88 91.88 ? H2c1 Sn1 H1c3 ? ? ? 127.17 127.17 127.17 ? H2c1 Sn1 H2c3 ? ? ? 135.19 135.19 135.19 ? H2c1 Sn1 H3c3 ? ? ? 103.47 103.47 103.47 ? H3c1 Sn1 H1c2 ? ? ? 131.74 131.74 131.74 ? H3c1 Sn1 H2c2 ? ? ? 158.45 158.45 158.45 ? H3c1 Sn1 H3c2 ? ? ? 123.47 123.47 123.47 ? H3c1 Sn1 H1c3 ? ? ? 112.78 112.78 112.78 ? H3c1 Sn1 H2c3 ? ? ? 103.59 103.59 103.59 ? H3c1 Sn1 H3c3 ? ? ? 79.38 79.38 79.38 ? H1c2 Sn1 H2c2 ? ? ? 34.98 34.98 34.98 ? H1c2 Sn1 H3c2 ? ? ? 34.98 34.98 34.98 ? H1c2 Sn1 H1c3 ? ? ? 114.07 114.07 114.07 ? H1c2 Sn1 H2c3 ? ? ? 107.95 107.95 107.95 ? H1c2 Sn1 H3c3 ? ? ? 142.01 142.01 142.01 ? H2c2 Sn1 H3c2 ? ? ? 34.98 34.98 34.98 ? H2c2 Sn1 H1c3 ? ? ? 86.43 86.43 86.43 ? H2c2 Sn1 H2c3 ? ? ? 97.81 97.81 97.81 ? H2c2 Sn1 H3c3 ? ? ? 120.96 120.96 120.96 ? H3c2 Sn1 H1c3 ? ? ? 117.43 117.43 117.43 ? H3c2 Sn1 H2c3 ? ? ? 132.5 132.5 132.5 ? H3c2 Sn1 H3c3 ? ? ? 151.52 151.52 151.52 ? H1c3 Sn1 H2c3 ? ? ? 34.87 34.87 34.87 ? H1c3 Sn1 H3c3 ? ? ? 34.87 34.87 34.87 ? H2c3 Sn1 H3c3 ? ? ? 34.87 34.87 34.87 ? Sn1 O1 Sn1 ? ? 2_5545 139.37(6) 139.37(6) 139.37(6) ? Sn1 O1 H1o1 ? ? ? 110.4(6) 110.4(6) 110.4(6) ? Sn1 O1 H1c1 ? ? ? 58.61 58.61 58.61 ? Sn1 O1 H2c1 ? ? 2_5545 84.67 84.67 84.67 ? Sn1 O1 H1c2 ? ? ? 62.07 62.07 62.07 ? Sn1 O1 H3c2 ? ? 2_5545 139.69 139.69 139.69 ? Sn1 O1 H1c3 ? ? 2_5545 122.18 122.18 122.18 ? Sn1 O1 H2c3 ? ? ? 61.2 61.2 61.2 ? Sn1 O1 H1o1 2_5545 ? ? 107.6(7) 107.6(7) 107.6(7) ? Sn1 O1 H1c1 2_5545 ? ? 144.85 144.85 144.85 ? Sn1 O1 H2c1 2_5545 ? 2_5545 60.28 60.28 60.28 ? Sn1 O1 H1c2 2_5545 ? ? 83.7 83.7 83.7 ? Sn1 O1 H3c2 2_5545 ? 2_5545 57.85 57.85 57.85 ? Sn1 O1 H1c3 2_5545 ? 2_5545 59.2 59.2 59.2 ? Sn1 O1 H2c3 2_5545 ? ? 106.65 106.65 106.65 ? H1o1 O1 H1c1 ? ? ? 79.16 79.16 79.16 ? H1o1 O1 H2c1 ? ? 2_5545 128.2 128.2 128.2 ? H1o1 O1 H1c2 ? ? ? 165.11 165.11 165.11 ? H1o1 O1 H3c2 ? ? 2_5545 56.41 56.41 56.41 ? H1o1 O1 H1c3 ? ? 2_5545 104.46 104.46 104.46 ? H1o1 O1 H2c3 ? ? ? 88.22 88.22 88.22 ? H1c1 O1 H2c1 ? ? 2_5545 141.7 141.7 141.7 ? H1c1 O1 H1c2 ? ? ? 86.03 86.03 86.03 ? H1c1 O1 H3c2 ? ? 2_5545 135.04 135.04 135.04 ? H1c1 O1 H1c3 ? ? 2_5545 85.65 85.65 85.65 ? H1c1 O1 H2c3 ? ? ? 108.03 108.03 108.03 ? H2c1 O1 H1c2 2_5545 ? ? 65.63 65.63 65.63 ? H2c1 O1 H3c2 2_5545 ? 2_5545 79.71 79.71 79.71 ? H2c1 O1 H1c3 2_5545 ? 2_5545 107.93 107.93 107.93 ? H2c1 O1 H2c3 2_5545 ? ? 55.17 55.17 55.17 ? H1c2 O1 H3c2 ? ? 2_5545 137.96 137.96 137.96 ? H1c2 O1 H1c3 ? ? 2_5545 72.51 72.51 72.51 ? H1c2 O1 H2c3 ? ? ? 97.99 97.99 97.99 ? H3c2 O1 H1c3 2_5545 ? 2_5545 98.01 98.01 98.01 ? H3c2 O1 H2c3 2_5545 ? ? 79.52 79.52 79.52 ? H1c3 O1 H2c3 2_5545 ? ? 163.1 163.1 163.1 ? Sn1 C1 H1c1 ? ? ? 109.47 109.47 109.47 ? Sn1 C1 H2c1 ? ? ? 109.47 109.47 109.47 ? Sn1 C1 H3c1 ? ? ? 109.47 109.47 109.47 ? H1c1 C1 H2c1 ? ? ? 109.47 109.47 109.47 ? H1c1 C1 H3c1 ? ? ? 109.47 109.47 109.47 ? H2c1 C1 H3c1 ? ? ? 109.47 109.47 109.47 ? Sn1 C2 H1o1 ? ? 2_5565 62.5(3) 62.5(3) 62.5(3) ? Sn1 C2 H1c2 ? ? ? 109.47 109.47 109.47 ? Sn1 C2 H2c2 ? ? ? 109.47 109.47 109.47 ? Sn1 C2 H3c2 ? ? ? 109.47 109.47 109.47 ? H1o1 C2 H1c2 2_5565 ? ? 171.26 171.26 171.26 ? H1o1 C2 H2c2 2_5565 ? ? 77.51 77.51 77.51 ? H1o1 C2 H3c2 2_5565 ? ? 71.93 71.93 71.93 ? H1c2 C2 H2c2 ? ? ? 109.47 109.47 109.47 ? H1c2 C2 H3c2 ? ? ? 109.47 109.47 109.47 ? H2c2 C2 H3c2 ? ? ? 109.47 109.47 109.47 ? Sn1 C3 H1o1 ? ? 4_4455 165.9(2) 165.9(2) 165.9(2) ? Sn1 C3 H1c3 ? ? ? 109.47 109.47 109.47 ? Sn1 C3 H2c3 ? ? ? 109.47 109.47 109.47 ? Sn1 C3 H3c3 ? ? ? 109.47 109.47 109.47 ? H1o1 C3 H1c3 4_4455 ? ? 68.41 68.41 68.41 ? H1o1 C3 H2c3 4_4455 ? ? 83.94 83.94 83.94 ? H1o1 C3 H3c3 4_4455 ? ? 60.25 60.25 60.25 ? H1c3 C3 H2c3 ? ? ? 109.47 109.47 109.47 ? H1c3 C3 H3c3 ? ? ? 109.47 109.47 109.47 ? H2c3 C3 H3c3 ? ? ? 109.47 109.47 109.47 ? Sn1 H1o1 Sn1 ? ? 2_5545 106.0(6) 106.0(6) 106.0(6) ? Sn1 H1o1 O1 ? ? ? 52.4(6) 52.4(6) 52.4(6) ? Sn1 H1o1 C2 ? ? 2_5545 145.9(7) 145.9(7) 145.9(7) ? Sn1 H1o1 C3 ? ? 4_5455 107.9(4) 107.9(4) 107.9(4) ? Sn1 H1o1 H1c1 ? ? ? 56.13 56.13 56.13 ? Sn1 H1o1 H2c2 ? ? 2_5545 164.44 164.44 164.44 ? Sn1 H1o1 H3c2 ? ? 2_5545 137.92 137.92 137.92 ? Sn1 H1o1 H1c3 ? ? 4_5455 109.23 109.23 109.23 ? Sn1 H1o1 H2c3 ? ? ? 56.21 56.21 56.21 ? Sn1 H1o1 H2c3 ? ? 4_5455 89.24 89.24 89.24 ? Sn1 H1o1 H3c3 ? ? 4_5455 120.64 120.64 120.64 ? Sn1 H1o1 O1 2_5545 ? ? 54.9(6) 54.9(6) 54.9(6) ? Sn1 H1o1 C2 2_5545 ? 2_5545 46.70(17) 46.70(17) 46.70(17) ? Sn1 H1o1 C3 2_5545 ? 4_5455 135.4(5) 135.4(5) 135.4(5) ? Sn1 H1o1 H1c1 2_5545 ? ? 127.63 127.63 127.63 ? Sn1 H1o1 H2c2 2_5545 ? 2_5545 58.79 58.79 58.79 ? Sn1 H1o1 H3c2 2_5545 ? 2_5545 60 60 60 ? Sn1 H1o1 H1c3 2_5545 ? 4_5455 119.14 119.14 119.14 ? Sn1 H1o1 H2c3 2_5545 ? ? 94.94 94.94 94.94 ? Sn1 H1o1 H2c3 2_5545 ? 4_5455 151.95 151.95 151.95 ? Sn1 H1o1 H3c3 2_5545 ? 4_5455 131.75 131.75 131.75 ? O1 H1o1 C2 ? ? 2_5545 100.8(8) 100.8(8) 100.8(8) ? O1 H1o1 C3 ? ? 4_5455 155.5(12) 155.5(12) 155.5(12) ? O1 H1o1 H1c1 ? ? ? 84.87 84.87 84.87 ? O1 H1o1 H2c2 ? ? 2_5545 113.18 113.18 113.18 ? O1 H1o1 H3c2 ? ? 2_5545 108.51 108.51 108.51 ? O1 H1o1 H1c3 ? ? 4_5455 142.32 142.32 142.32 ? O1 H1o1 H2c3 ? ? ? 75.49 75.49 75.49 ? O1 H1o1 H2c3 ? ? 4_5455 140.28 140.28 140.28 ? O1 H1o1 H3c3 ? ? 4_5455 173.08 173.08 173.08 ? C2 H1o1 C3 2_5545 ? 4_5455 90.1(4) 90.1(4) 90.1(4) ? C2 H1o1 H1c1 2_5545 ? ? 152.86 152.86 152.86 ? C2 H1o1 H2c2 2_5545 ? 2_5545 20.17 20.17 20.17 ? C2 H1o1 H3c2 2_5545 ? 2_5545 20.34 20.34 20.34 ? C2 H1o1 H1c3 2_5545 ? 4_5455 78.29 78.29 78.29 ? C2 H1o1 H2c3 2_5545 ? ? 100.41 100.41 100.41 ? C2 H1o1 H2c3 2_5545 ? 4_5455 109.01 109.01 109.01 ? C2 H1o1 H3c3 2_5545 ? 4_5455 85.46 85.46 85.46 ? C3 H1o1 H1c1 4_5455 ? ? 95.46 95.46 95.46 ? C3 H1o1 H2c2 4_5455 ? 2_5545 83.99 83.99 83.99 ? C3 H1o1 H3c2 4_5455 ? 2_5545 75.42 75.42 75.42 ? C3 H1o1 H1c3 4_5455 ? 4_5455 20.02 20.02 20.02 ? C3 H1o1 H2c3 4_5455 ? ? 80.98 80.98 80.98 ? C3 H1o1 H2c3 4_5455 ? 4_5455 19.46 19.46 19.46 ? C3 H1o1 H3c3 4_5455 ? 4_5455 19.71 19.71 19.71 ? H1c1 H1o1 H2c2 ? ? 2_5545 134.36 134.36 134.36 ? H1c1 H1o1 H3c2 ? ? 2_5545 164.83 164.83 164.83 ? H1c1 H1o1 H1c3 ? ? 4_5455 113.18 113.18 113.18 ? H1c1 H1o1 H2c3 ? ? ? 106.7 106.7 106.7 ? H1c1 H1o1 H2c3 ? ? 4_5455 80.42 80.42 80.42 ? H1c1 H1o1 H3c3 ? ? 4_5455 90.84 90.84 90.84 ? H2c2 H1o1 H3c2 2_5545 ? 2_5545 34.06 34.06 34.06 ? H2c2 H1o1 H1c3 2_5545 ? 4_5455 78.49 78.49 78.49 ? H2c2 H1o1 H2c3 2_5545 ? ? 118.14 118.14 118.14 ? H2c2 H1o1 H2c3 2_5545 ? 4_5455 103.33 103.33 103.33 ? H2c2 H1o1 H3c3 2_5545 ? 4_5455 73.67 73.67 73.67 ? H3c2 H1o1 H1c3 2_5545 ? 4_5455 60.43 60.43 60.43 ? H3c2 H1o1 H2c3 2_5545 ? ? 84.14 84.14 84.14 ? H3c2 H1o1 H2c3 2_5545 ? 4_5455 92.85 92.85 92.85 ? H3c2 H1o1 H3c3 2_5545 ? 4_5455 76.48 76.48 76.48 ? H1c3 H1o1 H2c3 4_5455 ? ? 67.81 67.81 67.81 ? H1c3 H1o1 H2c3 4_5455 ? 4_5455 32.86 32.86 32.86 ? H1c3 H1o1 H3c3 4_5455 ? 4_5455 35.83 35.83 35.83 ? H2c3 H1o1 H2c3 ? ? 4_5455 73.84 73.84 73.84 ? H2c3 H1o1 H3c3 ? ? 4_5455 100.66 100.66 100.66 ? H2c3 H1o1 H3c3 4_5455 ? 4_5455 33.13 33.13 33.13 ? Sn1 H1c1 O1 ? ? ? 45.82 45.82 45.82 ? Sn1 H1c1 C1 ? ? ? 50.3 50.3 50.3 ? Sn1 H1c1 H1o1 ? ? ? 55.59 55.59 55.59 ? Sn1 H1c1 H2c1 ? ? ? 72.57 72.57 72.57 ? Sn1 H1c1 H3c1 ? ? ? 72.57 72.57 72.57 ? Sn1 H1c1 H1c2 ? ? 4_5555 102.5 102.5 102.5 ? Sn1 H1c1 H2c2 ? ? 1_6555 160.65 160.65 160.65 ? Sn1 H1c1 H3c2 ? ? 4_5555 101.45 101.45 101.45 ? O1 H1c1 C1 ? ? ? 88.09 88.09 88.09 ? O1 H1c1 H1o1 ? ? ? 15.96 15.96 15.96 ? O1 H1c1 H2c1 ? ? ? 117.7 117.7 117.7 ? O1 H1c1 H3c1 ? ? ? 89.29 89.29 89.29 ? O1 H1c1 H1c2 ? ? 4_5555 107.78 107.78 107.78 ? O1 H1c1 H2c2 ? ? 1_6555 122.93 122.93 122.93 ? O1 H1c1 H3c2 ? ? 4_5555 83.67 83.67 83.67 ? C1 H1c1 H1o1 ? ? ? 88.52 88.52 88.52 ? C1 H1c1 H2c1 ? ? ? 35.26 35.26 35.26 ? C1 H1c1 H3c1 ? ? ? 35.26 35.26 35.26 ? C1 H1c1 H1c2 ? ? 4_5555 120.13 120.13 120.13 ? C1 H1c1 H2c2 ? ? 1_6555 147.44 147.44 147.44 ? C1 H1c1 H3c2 ? ? 4_5555 142.68 142.68 142.68 ? H1o1 H1c1 H2c1 ? ? ? 122.35 122.35 122.35 ? H1o1 H1c1 H3c1 ? ? ? 80.48 80.48 80.48 ? H1o1 H1c1 H1c2 ? ? 4_5555 120.97 120.97 120.97 ? H1o1 H1c1 H2c2 ? ? 1_6555 118.37 118.37 118.37 ? H1o1 H1c1 H3c2 ? ? 4_5555 92.94 92.94 92.94 ? H2c1 H1c1 H3c1 ? ? ? 60 60 60 ? H2c1 H1c1 H1c2 ? ? 4_5555 91.26 91.26 91.26 ? H2c1 H1c1 H2c2 ? ? 1_6555 118.72 118.72 118.72 ? H2c1 H1c1 H3c2 ? ? 4_5555 122.59 122.59 122.59 ? H3c1 H1c1 H1c2 ? ? 4_5555 151.17 151.17 151.17 ? H3c1 H1c1 H2c2 ? ? 1_6555 126.29 126.29 126.29 ? H3c1 H1c1 H3c2 ? ? 4_5555 172.86 172.86 172.86 ? H1c2 H1c1 H2c2 4_5555 ? 1_6555 63.46 63.46 63.46 ? H1c2 H1c1 H3c2 4_5555 ? 4_5555 32.74 32.74 32.74 ? H2c2 H1c1 H3c2 1_6555 ? 4_5555 59.41 59.41 59.41 ? Sn1 H2c1 O1 ? ? 2_5565 47.53 47.53 47.53 ? Sn1 H2c1 C1 ? ? ? 50.3 50.3 50.3 ? Sn1 H2c1 H1c1 ? ? ? 72.57 72.57 72.57 ? Sn1 H2c1 H3c1 ? ? ? 72.57 72.57 72.57 ? Sn1 H2c1 H2c3 ? ? 2_5565 101.41 101.41 101.41 ? Sn1 H2c1 H3c3 ? ? 3_5565 137.99 137.99 137.99 ? O1 H2c1 C1 2_5565 ? ? 95.91 95.91 95.91 ? O1 H2c1 H1c1 2_5565 ? ? 119.1 119.1 119.1 ? O1 H2c1 H3c1 2_5565 ? ? 103.77 103.77 103.77 ? O1 H2c1 H2c3 2_5565 ? 2_5565 61.63 61.63 61.63 ? O1 H2c1 H3c3 2_5565 ? 3_5565 123.06 123.06 123.06 ? C1 H2c1 H1c1 ? ? ? 35.26 35.26 35.26 ? C1 H2c1 H3c1 ? ? ? 35.26 35.26 35.26 ? C1 H2c1 H2c3 ? ? 2_5565 149.46 149.46 149.46 ? C1 H2c1 H3c3 ? ? 3_5565 127.18 127.18 127.18 ? H1c1 H2c1 H3c1 ? ? ? 60 60 60 ? H1c1 H2c1 H2c3 ? ? 2_5565 136.5 136.5 136.5 ? H1c1 H2c1 H3c3 ? ? 3_5565 92.04 92.04 92.04 ? H3c1 H2c1 H2c3 ? ? 2_5565 161 161 161 ? H3c1 H2c1 H3c3 ? ? 3_5565 133.11 133.11 133.11 ? H2c3 H2c1 H3c3 2_5565 ? 3_5565 63.21 63.21 63.21 ? Sn1 H3c1 C1 ? ? ? 50.3 50.3 50.3 ? Sn1 H3c1 H1c1 ? ? ? 72.57 72.57 72.57 ? Sn1 H3c1 H2c1 ? ? ? 72.57 72.57 72.57 ? Sn1 H3c1 H1c2 ? ? 2_5565 76.5 76.5 76.5 ? Sn1 H3c1 H1c3 ? ? 1_6555 157.03 157.03 157.03 ? Sn1 H3c1 H2c3 ? ? 4_5455 93.91 93.91 93.91 ? C1 H3c1 H1c1 ? ? ? 35.26 35.26 35.26 ? C1 H3c1 H2c1 ? ? ? 35.26 35.26 35.26 ? C1 H3c1 H1c2 ? ? 2_5565 102.5 102.5 102.5 ? C1 H3c1 H1c3 ? ? 1_6555 131.39 131.39 131.39 ? C1 H3c1 H2c3 ? ? 4_5455 137.85 137.85 137.85 ? H1c1 H3c1 H2c1 ? ? ? 60 60 60 ? H1c1 H3c1 H1c2 ? ? 2_5565 137.76 137.76 137.76 ? H1c1 H3c1 H1c3 ? ? 1_6555 99.42 99.42 99.42 ? H1c1 H3c1 H2c3 ? ? 4_5455 123.34 123.34 123.34 ? H2c1 H3c1 H1c2 ? ? 2_5565 83.8 83.8 83.8 ? H2c1 H3c1 H1c3 ? ? 1_6555 122.84 122.84 122.84 ? H2c1 H3c1 H2c3 ? ? 4_5455 164.85 164.85 164.85 ? H1c2 H3c1 H1c3 2_5565 ? 1_6555 119.41 119.41 119.41 ? H1c2 H3c1 H2c3 2_5565 ? 4_5455 86.42 86.42 86.42 ? H1c3 H3c1 H2c3 1_6555 ? 4_5455 72.16 72.16 72.16 ? Sn1 H1c2 O1 ? ? ? 48.14 48.14 48.14 ? Sn1 H1c2 C2 ? ? ? 50.22 50.22 50.22 ? Sn1 H1c2 H1c1 ? ? 4_4555 139.48 139.48 139.48 ? Sn1 H1c2 H3c1 ? ? 2_5545 105.16 105.16 105.16 ? Sn1 H1c2 H2c2 ? ? ? 72.51 72.51 72.51 ? Sn1 H1c2 H2c2 ? ? 4_5555 97.51 97.51 97.51 ? Sn1 H1c2 H3c2 ? ? ? 72.51 72.51 72.51 ? Sn1 H1c2 H3c3 ? ? 2_5545 122.24 122.24 122.24 ? O1 H1c2 C2 ? ? ? 97.93 97.93 97.93 ? O1 H1c2 H1c1 ? ? 4_4555 147.12 147.12 147.12 ? O1 H1c2 H3c1 ? ? 2_5545 80.04 80.04 80.04 ? O1 H1c2 H2c2 ? ? ? 109.67 109.67 109.67 ? O1 H1c2 H2c2 ? ? 4_5555 99.5 99.5 99.5 ? O1 H1c2 H3c2 ? ? ? 117.15 117.15 117.15 ? O1 H1c2 H3c3 ? ? 2_5545 77.18 77.18 77.18 ? C2 H1c2 H1c1 ? ? 4_4555 101.89 101.89 101.89 ? C2 H1c2 H3c1 ? ? 2_5545 114.63 114.63 114.63 ? C2 H1c2 H2c2 ? ? ? 35.26 35.26 35.26 ? C2 H1c2 H2c2 ? ? 4_5555 97.24 97.24 97.24 ? C2 H1c2 H3c2 ? ? ? 35.26 35.26 35.26 ? C2 H1c2 H3c3 ? ? 2_5545 166.27 166.27 166.27 ? H1c1 H1c2 H3c1 4_4555 ? 2_5545 114.1 114.1 114.1 ? H1c1 H1c2 H2c2 4_4555 ? ? 101.59 101.59 101.59 ? H1c1 H1c2 H2c2 4_4555 ? 4_5555 52.31 52.31 52.31 ? H1c1 H1c2 H3c2 4_4555 ? ? 70.32 70.32 70.32 ? H1c1 H1c2 H3c3 4_4555 ? 2_5545 77.4 77.4 77.4 ? H3c1 H1c2 H2c2 2_5545 ? ? 83.55 83.55 83.55 ? H3c1 H1c2 H2c2 2_5545 ? 4_5555 147.96 147.96 147.96 ? H3c1 H1c2 H3c2 2_5545 ? ? 142.82 142.82 142.82 ? H3c1 H1c2 H3c3 2_5545 ? 2_5545 77.48 77.48 77.48 ? H2c2 H1c2 H2c2 ? ? 4_5555 125.39 125.39 125.39 ? H2c2 H1c2 H3c2 ? ? ? 60 60 60 ? H2c2 H1c2 H3c3 ? ? 2_5545 158.46 158.46 158.46 ? H2c2 H1c2 H3c2 4_5555 ? ? 65.74 65.74 65.74 ? H2c2 H1c2 H3c3 4_5555 ? 2_5545 71.3 71.3 71.3 ? H3c2 H1c2 H3c3 ? ? 2_5545 136.25 136.25 136.25 ? Sn1 H2c2 C2 ? ? ? 50.22 50.22 50.22 ? Sn1 H2c2 H1o1 ? ? 2_5565 58.17 58.17 58.17 ? Sn1 H2c2 H1c1 ? ? 1_4555 108.58 108.58 108.58 ? Sn1 H2c2 H1c2 ? ? ? 72.51 72.51 72.51 ? Sn1 H2c2 H1c2 ? ? 4_4555 157.12 157.12 157.12 ? Sn1 H2c2 H3c2 ? ? ? 72.51 72.51 72.51 ? Sn1 H2c2 H3c2 ? ? 4_4555 165.83 165.83 165.83 ? C2 H2c2 H1o1 ? ? 2_5565 82.32 82.32 82.32 ? C2 H2c2 H1c1 ? ? 1_4555 158.76 158.76 158.76 ? C2 H2c2 H1c2 ? ? ? 35.26 35.26 35.26 ? C2 H2c2 H1c2 ? ? 4_4555 134.1 134.1 134.1 ? C2 H2c2 H3c2 ? ? ? 35.26 35.26 35.26 ? C2 H2c2 H3c2 ? ? 4_4555 135.75 135.75 135.75 ? H1o1 H2c2 H1c1 2_5565 ? 1_4555 83.96 83.96 83.96 ? H1o1 H2c2 H1c2 2_5565 ? ? 117.42 117.42 117.42 ? H1o1 H2c2 H1c2 2_5565 ? 4_4555 98.97 98.97 98.97 ? H1o1 H2c2 H3c2 2_5565 ? ? 69.71 69.71 69.71 ? H1o1 H2c2 H3c2 2_5565 ? 4_4555 130.4 130.4 130.4 ? H1c1 H2c2 H1c2 1_4555 ? ? 151.52 151.52 151.52 ? H1c1 H2c2 H1c2 1_4555 ? 4_4555 64.23 64.23 64.23 ? H1c1 H2c2 H3c2 1_4555 ? ? 148.39 148.39 148.39 ? H1c1 H2c2 H3c2 1_4555 ? 4_4555 65.07 65.07 65.07 ? H1c2 H2c2 H1c2 ? ? 4_4555 124.82 124.82 124.82 ? H1c2 H2c2 H3c2 ? ? ? 60 60 60 ? H1c2 H2c2 H3c2 ? ? 4_4555 106.71 106.71 106.71 ? H1c2 H2c2 H3c2 4_4555 ? ? 101.99 101.99 101.99 ? H1c2 H2c2 H3c2 4_4555 ? 4_4555 33.48 33.48 33.48 ? H3c2 H2c2 H3c2 ? ? 4_4555 119.87 119.87 119.87 ? Sn1 H3c2 O1 ? ? 2_5565 46.19 46.19 46.19 ? Sn1 H3c2 C2 ? ? ? 50.22 50.22 50.22 ? Sn1 H3c2 H1o1 ? ? 2_5565 59.35 59.35 59.35 ? Sn1 H3c2 H1c1 ? ? 4_4555 145.4 145.4 145.4 ? Sn1 H3c2 H1c2 ? ? ? 72.51 72.51 72.51 ? Sn1 H3c2 H2c2 ? ? ? 72.51 72.51 72.51 ? Sn1 H3c2 H2c2 ? ? 4_5555 103.12 103.12 103.12 ? Sn1 H3c2 H1c3 ? ? 3_4565 117.54 117.54 117.54 ? O1 H3c2 C2 2_5565 ? ? 82.82 82.82 82.82 ? O1 H3c2 H1o1 2_5565 ? 2_5565 15.08 15.08 15.08 ? O1 H3c2 H1c1 2_5565 ? 4_4555 167.86 167.86 167.86 ? O1 H3c2 H1c2 2_5565 ? ? 115.06 115.06 115.06 ? O1 H3c2 H2c2 2_5565 ? ? 80.34 80.34 80.34 ? O1 H3c2 H2c2 2_5565 ? 4_5555 125.9 125.9 125.9 ? O1 H3c2 H1c3 2_5565 ? 3_4565 71.42 71.42 71.42 ? C2 H3c2 H1o1 ? ? 2_5565 87.73 87.73 87.73 ? C2 H3c2 H1c1 ? ? 4_4555 108.24 108.24 108.24 ? C2 H3c2 H1c2 ? ? ? 35.26 35.26 35.26 ? C2 H3c2 H2c2 ? ? ? 35.26 35.26 35.26 ? C2 H3c2 H2c2 ? ? 4_5555 111.64 111.64 111.64 ? C2 H3c2 H1c3 ? ? 3_4565 135.95 135.95 135.95 ? H1o1 H3c2 H1c1 2_5565 ? 4_4555 155.11 155.11 155.11 ? H1o1 H3c2 H1c2 2_5565 ? ? 122.5 122.5 122.5 ? H1o1 H3c2 H2c2 2_5565 ? ? 76.23 76.23 76.23 ? H1o1 H3c2 H2c2 2_5565 ? 4_5555 136.71 136.71 136.71 ? H1o1 H3c2 H1c3 2_5565 ? 3_4565 59.44 59.44 59.44 ? H1c1 H3c2 H1c2 4_4555 ? ? 76.94 76.94 76.94 ? H1c1 H3c2 H2c2 4_4555 ? ? 105.61 105.61 105.61 ? H1c1 H3c2 H2c2 4_4555 ? 4_5555 55.52 55.52 55.52 ? H1c1 H3c2 H1c3 4_4555 ? 3_4565 96.69 96.69 96.69 ? H1c2 H3c2 H2c2 ? ? ? 60 60 60 ? H1c2 H3c2 H2c2 ? ? 4_5555 80.78 80.78 80.78 ? H1c2 H3c2 H1c3 ? ? 3_4565 158.99 158.99 158.99 ? H2c2 H3c2 H2c2 ? ? 4_5555 140.28 140.28 140.28 ? H2c2 H3c2 H1c3 ? ? 3_4565 103.78 103.78 103.78 ? H2c2 H3c2 H1c3 4_5555 ? 3_4565 112.41 112.41 112.41 ? Sn1 H1c3 O1 ? ? 2_5565 46.88 46.88 46.88 ? Sn1 H1c3 C3 ? ? ? 50.29 50.29 50.29 ? Sn1 H1c3 H1o1 ? ? 4_4455 139.52 139.52 139.52 ? Sn1 H1c3 H3c1 ? ? 1_4555 115.31 115.31 115.31 ? Sn1 H1c3 H3c2 ? ? 3_4465 129.77 129.77 129.77 ? Sn1 H1c3 H2c3 ? ? ? 72.56 72.56 72.56 ? Sn1 H1c3 H3c3 ? ? ? 72.56 72.56 72.56 ? O1 H1c3 C3 2_5565 ? ? 88.96 88.96 88.96 ? O1 H1c3 H1o1 2_5565 ? 4_4455 135.99 135.99 135.99 ? O1 H1c3 H3c1 2_5565 ? 1_4555 91.44 91.44 91.44 ? O1 H1c3 H3c2 2_5565 ? 3_4465 86.21 86.21 86.21 ? O1 H1c3 H2c3 2_5565 ? ? 118.72 118.72 118.72 ? O1 H1c3 H3c3 2_5565 ? ? 89.66 89.66 89.66 ? C3 H1c3 H1o1 ? ? 4_4455 91.57 91.57 91.57 ? C3 H1c3 H3c1 ? ? 1_4555 155.08 155.08 155.08 ? C3 H1c3 H3c2 ? ? 3_4465 129.08 129.08 129.08 ? C3 H1c3 H2c3 ? ? ? 35.26 35.26 35.26 ? C3 H1c3 H3c3 ? ? ? 35.26 35.26 35.26 ? H1o1 H1c3 H3c1 4_4455 ? 1_4555 105.17 105.17 105.17 ? H1o1 H1c3 H3c2 4_4455 ? 3_4465 60.13 60.13 60.13 ? H1o1 H1c3 H2c3 4_4455 ? ? 82.65 82.65 82.65 ? H1o1 H1c3 H3c3 4_4455 ? ? 67.36 67.36 67.36 ? H3c1 H1c3 H3c2 1_4555 ? 3_4465 75.78 75.78 75.78 ? H3c1 H1c3 H2c3 1_4555 ? ? 127.69 127.69 127.69 ? H3c1 H1c3 H3c3 1_4555 ? ? 169.61 169.61 169.61 ? H3c2 H1c3 H2c3 3_4465 ? ? 141.45 141.45 141.45 ? H3c2 H1c3 H3c3 3_4465 ? ? 93.99 93.99 93.99 ? H2c3 H1c3 H3c3 ? ? ? 60 60 60 ? Sn1 H2c3 O1 ? ? ? 47.44 47.44 47.44 ? Sn1 H2c3 C3 ? ? ? 50.29 50.29 50.29 ? Sn1 H2c3 H1o1 ? ? ? 55.7 55.7 55.7 ? Sn1 H2c3 H1o1 ? ? 4_4455 126.72 126.72 126.72 ? Sn1 H2c3 H2c1 ? ? 2_5545 82.04 82.04 82.04 ? Sn1 H2c3 H3c1 ? ? 4_4455 148.99 148.99 148.99 ? Sn1 H2c3 H1c3 ? ? ? 72.56 72.56 72.56 ? Sn1 H2c3 H3c3 ? ? ? 72.56 72.56 72.56 ? Sn1 H2c3 H3c3 ? ? 4_4455 133.72 133.72 133.72 ? O1 H2c3 C3 ? ? ? 96.01 96.01 96.01 ? O1 H2c3 H1o1 ? ? ? 16.3 16.3 16.3 ? O1 H2c3 H1o1 ? ? 4_4455 160.59 160.59 160.59 ? O1 H2c3 H2c1 ? ? 2_5545 63.2 63.2 63.2 ? O1 H2c3 H3c1 ? ? 4_4455 108.55 108.55 108.55 ? O1 H2c3 H1c3 ? ? ? 118.82 118.82 118.82 ? O1 H2c3 H3c3 ? ? ? 104.28 104.28 104.28 ? O1 H2c3 H3c3 ? ? 4_4455 124.32 124.32 124.32 ? C3 H2c3 H1o1 ? ? ? 98.61 98.61 98.61 ? C3 H2c3 H1o1 ? ? 4_4455 76.6 76.6 76.6 ? C3 H2c3 H2c1 ? ? 2_5545 118.52 118.52 118.52 ? C3 H2c3 H3c1 ? ? 4_4455 135.62 135.62 135.62 ? C3 H2c3 H1c3 ? ? ? 35.26 35.26 35.26 ? C3 H2c3 H3c3 ? ? ? 35.26 35.26 35.26 ? C3 H2c3 H3c3 ? ? 4_4455 121.41 121.41 121.41 ? H1o1 H2c3 H1o1 ? ? 4_4455 145.88 145.88 145.88 ? H1o1 H2c3 H2c1 ? ? 2_5545 76.19 76.19 76.19 ? H1o1 H2c3 H3c1 ? ? 4_4455 96.24 96.24 96.24 ? H1o1 H2c3 H1c3 ? ? ? 128.04 128.04 128.04 ? H1o1 H2c3 H3c3 ? ? ? 97.07 97.07 97.07 ? H1o1 H2c3 H3c3 ? ? 4_4455 132.36 132.36 132.36 ? H1o1 H2c3 H2c1 4_4455 ? 2_5545 136.11 136.11 136.11 ? H1o1 H2c3 H3c1 4_4455 ? 4_4455 67.98 67.98 67.98 ? H1o1 H2c3 H1c3 4_4455 ? ? 64.48 64.48 64.48 ? H1o1 H2c3 H3c3 4_4455 ? ? 59.5 59.5 59.5 ? H1o1 H2c3 H3c3 4_4455 ? 4_4455 73.99 73.99 73.99 ? H2c1 H2c3 H3c1 2_5545 ? 4_4455 105.58 105.58 105.58 ? H2c1 H2c3 H1c3 2_5545 ? ? 102.99 102.99 102.99 ? H2c1 H2c3 H3c3 2_5545 ? ? 152.59 152.59 152.59 ? H2c1 H2c3 H3c3 2_5545 ? 4_4455 62.96 62.96 62.96 ? H3c1 H2c3 H1c3 4_4455 ? ? 131.83 131.83 131.83 ? H3c1 H2c3 H3c3 4_4455 ? ? 101.52 101.52 101.52 ? H3c1 H2c3 H3c3 4_4455 ? 4_4455 73.7 73.7 73.7 ? H1c3 H2c3 H3c3 ? ? ? 60 60 60 ? H1c3 H2c3 H3c3 ? ? 4_4455 86.18 86.18 86.18 ? H3c3 H2c3 H3c3 ? ? 4_4455 130.45 130.45 130.45 ? Sn1 H3c3 C3 ? ? ? 50.29 50.29 50.29 ? Sn1 H3c3 H1o1 ? ? 4_4455 148.84 148.84 148.84 ? Sn1 H3c3 H2c1 ? ? 3_5465 134.42 134.42 134.42 ? Sn1 H3c3 H1c2 ? ? 2_5565 81.39 81.39 81.39 ? Sn1 H3c3 H1c3 ? ? ? 72.56 72.56 72.56 ? Sn1 H3c3 H2c3 ? ? ? 72.56 72.56 72.56 ? Sn1 H3c3 H2c3 ? ? 4_5455 87.8 87.8 87.8 ? C3 H3c3 H1o1 ? ? 4_4455 100.04 100.04 100.04 ? C3 H3c3 H2c1 ? ? 3_5465 164.3 164.3 164.3 ? C3 H3c3 H1c2 ? ? 2_5565 121.36 121.36 121.36 ? C3 H3c3 H1c3 ? ? ? 35.26 35.26 35.26 ? C3 H3c3 H2c3 ? ? ? 35.26 35.26 35.26 ? C3 H3c3 H2c3 ? ? 4_5455 117.74 117.74 117.74 ? H1o1 H3c3 H2c1 4_4455 ? 3_5465 76.74 76.74 76.74 ? H1o1 H3c3 H1c2 4_4455 ? 2_5565 114.22 114.22 114.22 ? H1o1 H3c3 H1c3 4_4455 ? ? 76.81 76.81 76.81 ? H1o1 H3c3 H2c3 4_4455 ? ? 87.37 87.37 87.37 ? H1o1 H3c3 H2c3 4_4455 ? 4_5455 118.79 118.79 118.79 ? H2c1 H3c3 H1c2 3_5465 ? 2_5565 73.23 73.23 73.23 ? H2c1 H3c3 H1c3 3_5465 ? ? 151.38 151.38 151.38 ? H2c1 H3c3 H2c3 3_5465 ? ? 129.1 129.1 129.1 ? H2c1 H3c3 H2c3 3_5465 ? 4_5455 53.82 53.82 53.82 ? H1c2 H3c3 H1c3 2_5565 ? ? 108.42 108.42 108.42 ? H1c2 H3c3 H2c3 2_5565 ? ? 153.61 153.61 153.61 ? H1c2 H3c3 H2c3 2_5565 ? 4_5455 86.02 86.02 86.02 ? H1c3 H3c3 H2c3 ? ? ? 60 60 60 ? H1c3 H3c3 H2c3 ? ? 4_5455 153 153 153 ? H2c3 H3c3 H2c3 ? ? 4_5455 96.96 96.96 96.96 ? _vrf_PLAT213_I ; PROBLEM: _geom_bond_distance is missing RESPONSE: The interatomic distances are calculated for the two commensurate sections along t. Minimum, average and maximum values of distances are provided in the fields _geom_bond_distance_av, _geom_bond_distance_min, and _geom_bond_distance_max. ;