#------------------------------------------------------------------------------ #$Date: 2015-09-23 09:18:51 +0300 (Wed, 23 Sep 2015) $ #$Revision: 158250 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/22/22/7222280.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_7222280 loop_ _publ_author_name 'Shankar, Ravi' 'Asija, Meenal' 'Kociok-K\"ohn, Gabriele' 'Molloy, Kieran C.' 'Shestakova, Pavletta' _publ_section_title ; Growth modulation of bent micro crystals to single crystals in a one-dimensional coordination framework ; _journal_issue 98 _journal_name_full 'RSC Adv.' _journal_page_first 80501 _journal_paper_doi 10.1039/C5RA14510D _journal_volume 5 _journal_year 2015 _chemical_formula_moiety 'C12 H30 O6 P2 Sn' _chemical_formula_sum 'C12 H30 O6 P2 Sn' _chemical_formula_weight 451.01 _chemical_name_systematic ; ? ; _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _atom_sites_solution_hydrogens geom _audit_creation_method SHELXL-2013 _audit_update_record ; 2015-05-13 deposited with the CCDC. 2015-09-17 downloaded from the CCDC. ; _cell_angle_alpha 86.763(5) _cell_angle_beta 85.077(5) _cell_angle_gamma 82.392(4) _cell_formula_units_Z 1 _cell_length_a 5.2504(4) _cell_length_b 8.6355(7) _cell_length_c 10.3202(8) _cell_measurement_reflns_used 14792 _cell_measurement_temperature 150(2) _cell_measurement_theta_max 30.034 _cell_measurement_theta_min 2.910 _cell_volume 461.60(6) _computing_cell_refinement 'HKL Scalepack (Otwinowski & Minor, 1997)' _computing_data_collection 'Collect (Nonius BV, 1997-2000)' _computing_data_reduction ; DENZO-SCALEPACK Z. Otwinowski and W. Minor, " Processing of X-ray Diffraction Data Collected in Oscillation Mode ", Methods in Enzymology, Volume 276: Macromolecular Crystallography, part A, p.307-326, 1997,C.W. Carter, Jr. & R. M. Sweet, Eds., Academic Press. ; _computing_molecular_graphics 'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565' _computing_publication_material ; 'SHELXL-2013 (Sheldrick, 2013) ; _computing_structure_refinement ; SHELXL-2013 (Sheldrick, 2013) Sheldrick GM (2008) Acta Crystallogr A64:112--122 and C. B. H\"ubschle, G. M. Sheldrick and B. Dittrich ShelXle: a Qt graphical user interface for SHELXL J. Appl. Cryst., 44, (2011) 1281-1284. ; _computing_structure_solution ; SIR97- Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C. , Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R. (1999) J. Appl. Cryst. 32, 115-119 ; _diffrn_ambient_temperature 150(2) _diffrn_measured_fraction_theta_full 0.981 _diffrn_measured_fraction_theta_max 0.961 _diffrn_measurement_device_type 'Nonius Kappa CCD' _diffrn_measurement_method '270 2.0 degree images with \f and \w scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0848 _diffrn_reflns_av_unetI/netI 0.0817 _diffrn_reflns_laue_measured_fraction_full 0.981 _diffrn_reflns_laue_measured_fraction_max 0.961 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_number 8779 _diffrn_reflns_point_group_measured_fraction_full 0.981 _diffrn_reflns_point_group_measured_fraction_max 0.961 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 30.013 _diffrn_reflns_theta_min 3.968 _exptl_absorpt_coefficient_mu 1.577 _exptl_absorpt_correction_T_max 0.729 _exptl_absorpt_correction_T_min 0.572 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; multi-scan from symmetry-related measurements Sortav (Blessing 1995) ; _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.622 _exptl_crystal_description cube _exptl_crystal_F_000 230 _exptl_crystal_size_max 0.600 _exptl_crystal_size_mid 0.300 _exptl_crystal_size_min 0.200 _refine_diff_density_max 0.659 _refine_diff_density_min -1.982 _refine_diff_density_rms 0.163 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.036 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 100 _refine_ls_number_reflns 2603 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.036 _refine_ls_R_factor_all 0.0612 _refine_ls_R_factor_gt 0.0410 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0358P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0782 _refine_ls_wR_factor_ref 0.0844 _reflns_Friedel_coverage 0.000 _reflns_number_gt 2125 _reflns_number_total 2708 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c5ra14510d2.cif _cod_data_source_block h14kcm7 _cod_database_code 7222280 _audit_block_doi 10.5517/cc1j0hkl _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 0.451 _shelx_estimated_absorpt_t_max 0.743 _shelxl_version_number 2013-4 _shelx_res_file ; TITL h14kcm07 CELL 0.71073 5.2504 8.6355 10.3202 86.763 85.077 82.392 ZERR 1 0.0004 0.0007 0.0008 0.005 0.005 0.004 LATT 1 SFAC C H O P Sn UNIT 12 30 6 2 1 OMIT 0 -1 1 OMIT 0 1 1 OMIT 1 0 0 LIST 4 ACTA BOND $H CONF FMAP 2 PLAN -10 TEMP -123 SIZE 0.6 0.3 0.2 L.S. 8 WGHT 0.035800 FVAR 0.49909 SN 5 0.000000 1.000000 0.000000 10.50000 0.01031 0.02034 = 0.01819 -0.00045 -0.00303 -0.00084 P 4 0.561659 0.797934 -0.144380 11.00000 0.00978 0.01837 = 0.01802 -0.00318 -0.00197 -0.00056 O1 3 0.298147 0.889923 -0.141105 11.00000 0.01230 0.02267 = 0.01835 -0.00384 -0.00056 0.00512 O2 3 0.541046 0.616879 -0.117604 11.00000 0.01831 0.01844 = 0.03319 -0.00340 -0.01031 -0.00128 O3 3 0.739726 0.834712 -0.047554 11.00000 0.01502 0.02292 = 0.02543 -0.00242 -0.00814 -0.00511 C1 1 0.706772 0.816915 -0.305743 11.00000 0.01885 0.04308 = 0.02744 -0.00672 0.00214 -0.00297 AFIX 137 H1A 2 0.883250 0.762661 -0.309855 11.00000 -1.50000 H1B 2 0.710390 0.927909 -0.330434 11.00000 -1.50000 H1C 2 0.606613 0.770631 -0.365827 11.00000 -1.50000 AFIX 0 C2 1 0.332371 0.547362 -0.163137 11.00000 0.03133 0.02270 = 0.03917 -0.00383 -0.01449 -0.01008 AFIX 137 H2A 2 0.343526 0.437452 -0.132215 11.00000 -1.50000 H2B 2 0.344122 0.553798 -0.258531 11.00000 -1.50000 H2C 2 0.167533 0.603552 -0.129637 11.00000 -1.50000 AFIX 0 C3 1 0.130141 0.829890 0.146153 11.00000 0.01497 0.02004 = 0.01967 -0.00122 -0.00599 0.00026 AFIX 23 H3A 2 0.177618 0.728184 0.104977 11.00000 -1.20000 H3B 2 0.288894 0.859982 0.177506 11.00000 -1.20000 AFIX 0 C4 1 -0.058423 0.806536 0.263480 11.00000 0.01599 0.02666 = 0.01992 0.00290 -0.00227 -0.00413 AFIX 23 H4A 2 -0.223969 0.786091 0.232919 11.00000 -1.20000 H4B 2 -0.091575 0.904145 0.311519 11.00000 -1.20000 AFIX 0 C5 1 0.038536 0.671859 0.356153 11.00000 0.02063 0.02834 = 0.02705 0.00488 -0.00142 -0.00275 AFIX 23 H5A 2 -0.106713 0.646705 0.417937 11.00000 -1.20000 H5B 2 0.098572 0.578293 0.305264 11.00000 -1.20000 AFIX 0 C6 1 0.256176 0.707120 0.432692 11.00000 0.02512 0.04257 = 0.02868 0.00933 -0.00641 -0.00236 AFIX 137 H6A 2 0.305253 0.617959 0.492428 11.00000 -1.50000 H6B 2 0.199144 0.800366 0.482649 11.00000 -1.50000 H6C 2 0.404871 0.725836 0.372495 11.00000 -1.50000 AFIX 0 HKLF 4 REM h14kcm07 REM R1 = 0.0410 for 2125 Fo > 4sig(Fo) and 0.0612 for all 2603 data REM 100 parameters refined using 0 restraints END WGHT 0.0358 0.0000 REM Highest difference peak 0.659, deepest hole -1.982, 1-sigma level 0.163 Q1 1 0.1528 0.8015 0.0697 11.00000 0.05 0.66 Q2 1 0.0434 0.7577 -0.1698 11.00000 0.05 0.64 Q3 1 0.2474 1.0604 -0.1241 11.00000 0.05 0.63 Q4 1 0.1231 1.1375 0.0402 11.00000 0.05 0.62 Q5 1 0.0801 0.8392 0.0275 11.00000 0.05 0.61 Q6 1 0.3036 1.0860 0.0416 11.00000 0.05 0.59 Q7 1 0.3838 0.9660 -0.2553 11.00000 0.05 0.59 Q8 1 0.5949 0.6400 0.3794 11.00000 0.05 0.59 Q9 1 -0.0051 0.9846 -0.1180 11.00000 0.05 0.56 Q10 1 0.0425 1.0967 -0.1104 11.00000 0.05 0.55 ; _shelx_res_checksum 98299 _shelx_hkl_file ; -7 -4 1 13.37 10.93 -7 -4 2 14.52 9.95 -7 -3 1 14.70 11.11 -7 -3 2 45.61 14.39 -7 -3 3 76.14 14.92 -7 -2 1 69.85 15.85 -7 -2 2 102.98 14.75 -7 -2 3 69.97 15.58 -7 -1 1 167.00 20.08 -7 -1 2 91.68 14.38 -7 -1 3 31.43 14.08 -7 0 1 132.61 16.91 -7 0 2 60.79 15.13 -7 0 3 3.10 17.30 -7 1 0 106.98 16.95 7 -1 0 82.49 19.35 -7 1 1 20.49 14.03 -7 1 2 26.52 14.72 7 -2 0 8.17 18.91 -7 2 0 5.29 15.22 -6 -8 1 84.88 10.94 -6 -8 1 70.15 15.78 -6 -8 1 40.83 20.27 -6 -7 1 88.73 13.10 -6 -7 1 61.02 19.83 -6 -7 1 102.91 10.63 -6 -7 2 23.73 8.44 -6 -7 2 32.44 18.45 -6 -7 3 0.48 14.52 -6 -6 1 8.89 8.32 -6 -6 1 23.98 9.22 -6 -6 1 -1.89 14.35 -6 -6 2 5.06 15.35 -6 -6 2 3.18 7.94 -6 -6 3 19.03 6.98 -6 -6 3 21.45 16.84 -6 -6 4 0.32 16.90 -6 -6 5 17.43 19.99 -6 -5 1 -3.83 7.02 -6 -5 2 34.59 8.94 -6 -5 3 25.19 16.00 -6 -5 3 45.49 7.84 -6 -5 4 83.37 8.52 -6 -5 4 58.32 13.52 -6 -5 5 83.66 20.73 -6 -4 1 50.99 8.49 -6 -4 2 123.66 10.31 -6 -4 3 236.60 15.86 -6 -4 4 120.62 10.78 -6 -4 5 71.96 17.48 -6 -4 5 55.87 8.82 -6 -4 6 10.33 17.97 6 3 -1 188.23 14.82 -6 -3 1 271.22 17.46 -6 -3 2 179.77 12.90 -6 -3 3 113.71 11.54 -6 -3 4 94.07 10.41 -6 -3 5 1.44 8.14 -6 -3 6 13.62 12.99 -6 -3 6 3.20 7.36 -6 -3 7 24.52 19.14 6 2 -1 105.74 12.02 -6 -2 1 156.05 14.13 6 2 -2 54.59 11.34 -6 -2 2 100.72 11.85 -6 -2 3 16.76 7.67 -6 -2 4 58.03 10.09 -6 -2 5 54.95 10.27 -6 -2 6 44.18 10.77 -6 -2 7 71.55 11.47 6 1 -1 37.61 9.57 -6 -1 1 29.96 8.45 6 1 -2 15.94 8.45 -6 -1 2 32.37 8.93 -6 -1 3 72.68 11.20 6 1 -3 31.47 9.11 -6 -1 4 26.60 10.42 -6 -1 5 110.90 11.64 -6 -1 6 58.10 12.47 -6 -1 7 31.10 12.87 6 0 -1 -0.48 9.22 -6 0 1 4.77 8.90 -6 0 2 18.78 8.91 6 0 -2 11.62 9.55 6 0 -3 34.95 10.38 -6 0 3 68.15 10.55 -6 0 4 81.74 11.72 -6 0 5 59.32 12.75 -6 0 6 117.87 14.16 -6 0 7 8.35 15.06 -6 1 0 11.09 9.66 6 -1 0 5.07 9.82 -6 1 1 39.62 9.83 6 -1 -1 39.78 11.10 -6 1 2 195.54 15.18 -6 1 3 132.28 13.74 -6 1 4 99.29 13.14 -6 1 5 40.53 11.43 -6 1 6 32.08 14.91 -6 1 7 9.97 12.10 -6 2 0 195.64 16.52 -6 2 1 216.49 17.33 6 -2 -2 128.84 16.33 -6 2 2 154.61 13.51 6 -2 -3 21.23 15.69 -6 2 3 57.37 12.37 -6 2 4 14.00 11.14 6 -2 -4 -7.00 15.75 -6 2 5 1.76 11.68 -6 2 6 11.60 13.21 -6 3 0 156.63 15.64 -6 3 1 179.18 17.84 6 -3 -1 137.21 19.22 -6 3 2 15.41 11.64 6 -3 -2 38.37 16.67 -6 3 3 14.33 12.29 6 -3 -3 5.20 16.22 6 -3 -4 21.64 16.75 -6 3 4 26.38 12.80 -6 3 5 40.95 17.15 -6 4 0 87.46 15.98 6 -4 0 34.11 17.68 -6 4 1 50.63 14.07 6 -4 -1 42.97 17.51 -6 4 2 15.47 13.28 6 -4 -2 5.00 17.65 6 -4 -3 16.57 17.35 -6 4 3 8.13 13.76 6 -4 -4 10.34 19.59 -6 4 4 46.22 14.58 -6 5 0 3.11 15.24 6 -5 0 -13.84 19.60 -6 5 1 -13.50 15.06 6 -5 -1 4.04 19.40 -6 5 2 4.34 15.51 6 -5 -2 0.00 18.76 6 -5 -3 43.11 19.86 -6 5 3 52.26 16.45 -5 -9 1 53.08 15.03 -5 -9 1 57.19 8.47 -5 -9 2 10.71 13.38 -5 -9 3 25.65 14.98 -5 -8 1 8.78 11.37 -5 -8 1 31.44 8.02 -5 -8 2 14.96 5.14 -5 -8 2 7.22 11.18 -5 -8 3 11.54 12.23 -5 -7 1 8.38 13.44 -5 -7 1 2.80 6.99 -5 -7 1 -2.17 8.96 -5 -7 2 56.01 14.77 -5 -7 2 62.21 11.22 -5 -7 2 64.91 6.65 -5 -7 3 95.12 11.86 -5 -7 3 60.55 15.79 -5 -7 4 60.81 13.30 -5 -6 1 82.23 7.46 -5 -6 1 68.68 9.28 -5 -6 1 38.80 11.90 -5 -6 2 104.69 10.65 -5 -6 2 73.27 14.02 -5 -6 2 138.53 8.78 -5 -6 3 92.95 14.73 -5 -6 4 76.27 15.27 -5 -6 5 31.14 15.49 -5 -6 6 21.81 12.19 -5 -5 1 210.19 14.39 -5 -5 1 222.76 13.71 5 5 -1 203.59 13.35 -5 -5 1 252.43 13.79 -5 -5 2 213.57 14.29 -5 -5 2 269.99 13.99 5 5 -2 240.78 13.59 -5 -5 2 198.52 16.99 -5 -5 3 81.57 8.09 -5 -5 3 57.45 12.26 -5 -5 4 52.06 5.40 -5 -5 4 32.68 12.00 -5 -5 5 1.43 8.41 -5 -5 6 23.58 14.82 -5 -5 7 48.77 13.12 -5 -4 1 178.94 12.02 -5 -4 1 222.58 12.69 -5 -4 1 217.03 13.16 5 4 -1 180.36 12.59 -5 -4 2 34.98 7.17 5 4 -2 28.32 6.58 -5 -4 2 44.43 5.82 -5 -4 3 2.65 5.15 5 4 -3 -0.31 4.84 -5 -4 4 2.51 7.70 -5 -4 4 6.25 5.31 -5 -4 5 35.82 12.00 -5 -4 5 60.16 5.54 -5 -4 6 67.16 12.05 -5 -4 7 116.43 18.46 -5 -4 8 61.76 17.68 5 3 -1 69.92 8.02 5 3 -1 44.19 10.00 -5 -3 1 85.91 8.97 -5 -3 1 77.88 7.62 5 3 -2 -0.31 5.00 -5 -3 2 3.43 5.29 -5 -3 2 -0.62 4.69 5 3 -3 40.93 7.02 -5 -3 3 57.90 7.03 -5 -3 3 52.36 5.83 -5 -3 4 126.35 8.81 5 3 -4 74.04 8.12 -5 -3 5 140.23 9.14 -5 -3 6 84.15 14.83 -5 -3 6 144.40 8.54 -5 -3 7 53.50 5.63 -5 -3 7 39.78 13.42 -5 -3 8 3.79 15.17 -5 -3 9 -10.60 17.09 -5 -2 1 50.02 6.75 -5 -2 1 35.06 5.49 5 2 -1 30.28 8.41 5 2 -1 29.42 6.27 5 2 -2 57.74 9.91 -5 -2 2 96.68 8.17 -5 -2 2 100.98 7.88 5 2 -2 86.84 8.94 -5 -2 3 90.50 8.00 5 2 -3 52.58 7.66 -5 -2 4 184.00 11.22 -5 -2 4 164.75 10.39 5 2 -4 118.92 10.05 -5 -2 5 108.61 8.66 -5 -2 6 64.98 7.70 -5 -2 7 5.18 8.79 -5 -2 7 2.67 6.12 -5 -2 8 20.88 10.52 -5 -2 8 11.15 7.07 -5 -2 9 50.39 16.96 5 1 -1 -1.72 5.78 -5 -1 1 3.13 5.32 -5 -1 1 2.14 6.29 5 1 -1 8.05 6.78 5 1 -2 183.90 13.54 5 1 -2 178.72 14.06 -5 -1 2 218.62 12.86 -5 -1 2 257.24 14.40 5 1 -3 140.06 13.77 -5 -1 3 214.79 11.81 -5 -1 3 217.45 13.14 5 1 -3 163.55 12.15 -5 -1 4 142.00 10.62 -5 -1 4 149.02 9.99 -5 -1 5 136.00 9.71 -5 -1 6 34.16 8.11 -5 -1 7 6.24 8.32 -5 -1 8 19.19 9.83 -5 -1 8 34.12 9.02 -5 -1 9 91.76 12.17 -5 -1 9 87.88 16.53 -5 0 1 221.26 13.46 5 0 -1 190.05 13.69 5 0 -1 168.59 12.18 -5 0 1 232.72 13.27 -5 0 2 263.51 13.96 -5 0 2 253.65 14.35 5 0 -2 210.68 14.68 5 0 -3 170.75 14.68 -5 0 3 286.66 14.96 -5 0 3 237.68 12.88 5 0 -3 244.88 15.84 -5 0 4 74.47 8.39 -5 0 4 61.69 8.73 5 0 -4 52.86 11.05 -5 0 5 20.63 6.83 5 0 -5 42.85 11.75 -5 0 6 30.04 8.95 -5 0 7 60.06 10.15 -5 0 7 30.41 8.31 -5 0 8 93.67 12.68 -5 0 8 45.28 14.68 -5 0 9 32.26 11.60 -5 0 9 77.75 12.95 -5 0 9 25.22 15.17 5 -1 0 239.17 12.92 -5 1 0 337.05 16.18 -5 1 0 311.15 16.89 -5 1 1 281.17 14.73 5 -1 -1 258.66 16.40 -5 1 1 271.32 14.68 -5 1 2 63.12 8.99 5 -1 -2 53.72 9.72 -5 1 2 60.45 8.00 -5 1 3 19.64 6.60 5 -1 -3 17.59 9.11 -5 1 3 12.87 8.25 -5 1 4 87.06 10.12 5 -1 -4 84.54 12.48 -5 1 4 66.83 9.84 -5 1 5 55.80 9.84 5 -1 -5 40.90 12.84 -5 1 6 117.68 12.47 -5 1 6 72.07 11.58 5 -1 -6 94.24 15.17 -5 1 7 189.79 14.22 -5 1 7 137.55 16.86 -5 1 8 31.82 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238.45 19.93 -5 -2 -10 230.29 18.39 5 2 11 77.89 17.69 5 2 11 45.50 19.15 -5 -2 -11 81.54 19.52 5 3 0 209.99 12.27 5 3 0 163.15 13.63 -5 -3 0 213.61 12.43 -5 -3 0 194.77 12.67 -5 -3 0 170.91 10.89 5 3 1 247.28 14.06 5 3 1 199.83 15.08 -5 -3 -1 276.52 13.64 -5 -3 -1 221.80 12.77 -5 -3 -1 229.96 12.30 5 3 2 259.95 14.73 -5 -3 -2 278.50 14.76 -5 -3 -2 244.56 15.36 -5 -3 -2 253.19 14.06 5 3 3 180.92 12.47 -5 -3 -3 216.67 13.45 -5 -3 -3 190.14 13.50 5 3 4 52.78 8.59 -5 -3 -4 61.05 9.55 -5 -3 -4 39.63 10.36 5 3 5 12.39 5.72 -5 -3 -5 30.18 9.38 5 3 6 101.91 11.91 -5 -3 -6 114.11 12.55 5 3 7 178.70 15.21 -5 -3 -7 179.64 14.42 5 3 8 201.41 17.95 -5 -3 -8 213.97 17.65 5 3 9 75.77 14.51 -5 -3 -9 48.17 14.19 5 3 10 27.84 10.83 -5 -3 -10 49.18 16.55 5 3 11 13.49 17.01 -5 -3 -11 26.52 16.86 5 4 0 491.62 22.90 -5 -4 0 641.94 28.20 -5 -4 0 601.73 25.18 -5 -4 0 541.40 24.41 5 4 1 255.57 14.95 -5 -4 -1 284.35 14.69 -5 -4 -1 254.31 15.15 -5 -4 -1 267.92 15.40 5 4 2 98.68 9.72 -5 -4 -2 115.97 8.80 -5 -4 -2 105.35 10.12 -5 -4 -2 90.14 9.15 5 4 3 20.67 8.43 -5 -4 -3 30.21 7.48 -5 -4 -3 34.50 9.15 -5 -4 -3 29.62 7.75 5 4 4 20.69 8.91 -5 -4 -4 17.98 8.60 -5 -4 -4 9.20 9.75 5 4 5 54.09 9.71 -5 -4 -5 50.59 9.87 5 4 6 156.42 13.55 -5 -4 -6 172.94 14.67 5 4 7 163.50 16.03 -5 -4 -7 145.61 15.39 5 4 8 84.11 13.56 -5 -4 -8 102.38 14.82 5 4 9 34.44 10.80 -5 -4 -9 39.92 11.27 5 4 10 10.41 15.69 -5 -4 -10 -9.17 14.76 5 4 11 0.00 16.18 -5 -4 -11 16.64 19.72 5 5 0 129.38 10.07 -5 -5 0 141.81 9.64 -5 -5 0 143.69 10.16 -5 -5 0 129.25 10.55 5 5 1 94.53 9.24 -5 -5 -1 97.84 8.93 -5 -5 -1 85.11 9.17 -5 -5 -1 90.52 9.65 5 5 2 8.86 7.12 -5 -5 -2 20.10 7.44 -5 -5 -2 18.09 8.49 -5 -5 -2 20.28 7.87 5 5 3 5.71 8.25 -5 -5 -3 16.65 7.77 -5 -5 -3 -0.41 8.97 -5 -5 -3 13.68 8.82 5 5 4 32.56 9.69 -5 -5 -4 46.06 9.22 5 5 5 118.51 12.44 -5 -5 -5 148.38 13.26 5 5 6 92.52 12.25 -5 -5 -6 127.44 13.38 5 5 7 92.30 14.11 -5 -5 -7 95.47 14.11 5 5 8 28.70 14.83 -5 -5 -8 48.58 13.88 5 5 9 3.14 14.43 -5 -5 -9 3.77 15.38 5 5 10 -3.27 14.96 -5 -5 -10 6.55 18.24 5 6 0 -1.41 6.59 -5 -6 0 -2.98 5.65 -5 -6 0 -9.29 7.52 -5 -6 0 -11.37 9.82 5 6 1 9.90 7.38 -5 -6 -1 11.62 6.29 -5 -6 -1 15.55 7.93 -5 -6 -1 4.04 10.09 5 6 2 35.88 8.67 -5 -6 -2 44.85 9.31 -5 -6 -2 39.98 9.06 -5 -6 -2 28.67 10.86 5 6 3 63.55 9.66 -5 -6 -3 67.33 9.82 -5 -6 -3 78.58 10.82 -5 -6 -3 57.18 10.75 5 6 4 92.56 11.60 -5 -6 -4 107.25 12.09 -5 -6 -4 103.49 12.34 -5 -6 -4 85.04 11.43 5 6 5 155.72 11.85 -5 -6 -5 152.40 14.51 -5 -6 -5 93.06 13.48 5 6 6 51.85 12.82 -5 -6 -6 43.94 12.34 -5 -6 -6 35.78 10.48 5 6 7 -11.84 13.42 -5 -6 -7 6.00 14.84 5 6 8 12.91 10.55 -5 -6 -8 1.89 10.86 5 6 9 12.39 11.45 -5 -6 -9 4.08 12.39 -5 -7 0 14.01 6.85 -5 -7 0 6.32 9.55 -5 -7 0 17.03 12.30 -5 -7 -1 21.50 8.11 -5 -7 -1 33.63 10.27 -5 -7 -1 21.72 12.75 5 7 2 82.51 10.86 -5 -7 -2 102.01 10.61 -5 -7 -2 101.18 12.22 -5 -7 -2 55.87 12.94 5 7 3 107.65 13.26 -5 -7 -3 134.52 13.49 -5 -7 -3 126.93 15.09 -5 -7 -3 136.00 14.35 5 7 4 80.13 12.28 -5 -7 -4 86.85 12.30 -5 -7 -4 71.75 13.08 -5 -7 -4 54.84 12.51 5 7 5 10.50 12.38 -5 -7 -5 -2.35 12.22 -5 -7 -5 6.03 9.84 5 7 6 15.68 14.27 -5 -7 -6 0.47 13.64 -5 -7 -6 5.26 9.24 5 7 7 7.68 14.58 -5 -7 -7 3.13 15.83 5 7 8 39.91 17.07 -5 -7 -8 34.90 17.06 5 7 9 70.54 20.93 -5 -7 -9 88.80 20.47 -5 -8 0 62.81 8.76 -5 -8 0 60.19 14.33 -5 -8 -1 54.02 9.41 -5 -8 -1 54.16 13.33 -5 -8 -2 40.60 10.03 -5 -8 -2 37.73 13.03 -5 -8 -2 22.86 9.28 -5 -8 -2 22.86 9.28 -5 -8 -3 26.65 11.88 -5 -8 -3 27.27 12.88 -5 -8 -4 27.01 13.13 -5 -8 -4 40.38 14.29 5 8 5 17.62 13.61 -5 -8 -5 31.85 13.93 -5 -8 -5 28.36 13.87 5 8 6 49.53 15.82 -5 -8 -6 51.08 11.81 5 8 7 72.64 18.02 -5 -8 -7 88.74 16.19 -5 -9 0 84.06 10.92 -5 -9 0 76.77 16.27 5 9 1 58.83 15.31 -5 -9 -2 41.43 11.34 -5 -9 -2 17.14 14.16 -5 -9 -3 43.21 12.43 -5 -9 -3 33.22 14.50 -5 -9 -4 28.77 14.25 -5 -9 -4 21.75 14.40 -5 -9 -5 24.88 15.34 -5 -9 -5 20.07 16.80 -5 -9 -6 66.27 12.58 -5 -9 -6 35.55 18.81 6 -5 1 89.02 20.76 -6 5 -1 105.54 18.74 6 -5 2 197.71 22.76 6 -5 3 122.04 19.94 -6 5 -3 118.90 20.87 6 -5 4 54.61 18.06 -6 5 -4 38.60 18.84 6 -4 1 134.33 18.23 6 -4 2 95.34 17.62 -6 4 -2 100.68 17.15 6 -4 3 45.63 16.37 -6 4 -3 101.96 16.87 6 -4 4 -16.23 14.81 -6 4 -4 0.16 15.60 6 -4 5 14.81 15.45 -6 4 -5 17.49 16.86 6 -4 6 17.63 16.37 -6 4 -6 39.52 18.58 6 -3 1 83.92 13.88 6 -3 2 59.76 14.05 -6 3 -2 76.79 14.37 6 -3 3 29.84 13.74 -6 3 -3 44.53 14.53 6 -3 4 4.90 13.91 -6 3 -4 35.40 15.18 6 -3 5 28.29 15.33 -6 3 -5 51.04 15.18 6 -3 6 76.22 16.43 -6 3 -6 116.45 18.81 6 -3 7 62.92 17.63 -6 3 -7 89.98 15.13 6 -2 1 13.75 10.90 -6 2 -1 27.81 11.70 6 -2 2 0.47 11.07 -6 2 -2 3.48 10.92 6 -2 3 -3.01 11.72 -6 2 -3 3.17 11.56 6 -2 4 23.61 12.84 -6 2 -4 39.46 13.47 6 -2 5 67.95 15.22 -6 2 -5 97.88 16.02 6 -2 6 111.46 17.26 -6 2 -6 122.37 18.85 6 -2 7 56.40 16.23 -6 2 -7 62.23 17.97 6 -2 8 34.00 17.40 -6 2 -8 31.03 19.12 6 -1 1 28.85 10.78 -6 1 -1 24.73 10.31 6 -1 2 12.22 10.31 -6 1 -2 17.93 9.84 6 -1 3 40.98 11.92 -6 1 -3 58.92 11.13 6 -1 4 150.46 15.46 -6 1 -4 167.14 15.32 6 -1 5 159.56 16.41 -6 1 -5 142.73 16.71 6 -1 6 17.11 13.78 -6 1 -6 11.56 14.10 6 -1 7 29.51 14.83 -6 1 -7 47.02 15.94 6 -1 8 27.45 16.16 -6 1 -8 25.26 17.89 6 0 0 17.80 11.28 -6 0 0 40.37 10.97 6 0 1 132.96 13.25 -6 0 -1 172.72 13.28 6 0 2 129.91 13.42 -6 0 -2 185.64 14.57 6 0 3 109.63 12.78 -6 0 -3 164.77 14.40 6 0 4 91.01 13.09 -6 0 -4 101.84 13.73 6 0 5 64.48 13.07 -6 0 -5 56.84 12.90 6 0 6 32.40 10.17 -6 0 -6 27.00 10.64 6 0 7 27.99 14.23 -6 0 -7 36.53 16.76 6 0 8 88.47 16.99 -6 0 -8 116.29 19.35 6 0 9 110.23 19.36 -6 0 -9 100.09 15.15 6 1 0 74.46 11.18 -6 -1 0 121.97 11.53 6 1 1 122.27 13.13 -6 -1 -1 155.79 14.10 6 1 2 181.55 13.50 -6 -1 -2 184.59 13.50 6 1 3 120.77 12.67 -6 -1 -3 125.89 13.31 6 1 4 60.46 11.21 -6 -1 -4 58.22 12.16 6 1 5 25.24 11.18 -6 -1 -5 15.50 11.18 6 1 6 103.22 14.68 -6 -1 -6 110.07 15.00 6 1 7 111.94 16.51 -6 -1 -7 102.90 16.35 6 1 8 109.49 17.04 -6 -1 -8 101.92 18.13 6 1 9 123.14 19.71 -6 -1 -9 130.32 21.28 6 2 0 127.78 13.48 -6 -2 0 153.21 12.86 6 2 1 62.63 12.34 -6 -2 -1 87.62 12.36 6 2 2 68.34 10.92 -6 -2 -2 78.76 11.09 6 2 3 63.10 10.77 -6 -2 -3 83.49 11.42 6 2 4 55.38 11.40 -6 -2 -4 96.64 12.54 6 2 5 90.24 14.28 -6 -2 -5 108.67 11.57 6 2 6 152.44 16.66 -6 -2 -6 163.15 16.98 6 2 7 144.72 17.84 -6 -2 -7 158.55 18.01 6 2 8 28.76 15.01 -6 -2 -8 3.48 16.12 6 2 9 -0.31 16.14 -6 -2 -9 47.81 18.03 6 3 0 60.09 10.11 -6 -3 0 102.07 10.93 6 3 1 16.22 8.99 -6 -3 -1 25.85 8.99 6 3 2 6.11 9.01 -6 -3 -2 37.15 9.97 -6 -3 -2 15.36 5.67 6 3 3 83.86 11.61 -6 -3 -3 89.01 11.29 -6 -3 -3 75.40 8.03 6 3 4 90.44 12.57 -6 -3 -4 121.50 13.71 -6 -3 -4 74.61 10.53 6 3 5 158.44 15.79 -6 -3 -5 172.09 17.40 6 3 6 59.92 14.26 -6 -3 -6 75.94 13.95 6 3 7 5.10 14.67 -6 -3 -7 -3.83 13.55 6 3 8 -1.74 15.53 -6 -3 -8 14.90 16.64 6 3 9 18.87 16.83 -6 -3 -9 15.41 17.77 6 4 0 20.34 8.49 -6 -4 0 29.31 8.17 -6 -4 0 16.87 5.77 6 4 1 34.35 9.48 -6 -4 -1 38.53 8.68 -6 -4 -1 13.75 6.29 6 4 2 34.09 9.65 -6 -4 -2 30.88 9.33 -6 -4 -2 25.71 7.87 6 4 3 68.26 12.41 -6 -4 -3 68.26 11.93 -6 -4 -3 62.24 10.62 6 4 4 121.07 14.84 -6 -4 -4 110.60 13.87 -6 -4 -4 100.20 12.22 6 4 5 64.96 15.12 -6 -4 -5 72.68 13.04 6 4 6 26.78 13.63 -6 -4 -6 11.07 12.99 6 4 7 26.52 15.18 -6 -4 -7 -2.08 14.70 6 4 8 35.90 17.16 -6 -4 -8 17.79 15.73 -6 -5 0 15.01 8.15 -6 -5 0 15.66 7.90 -6 -5 -1 114.09 11.13 -6 -5 -1 106.22 10.86 6 5 2 128.08 15.14 -6 -5 -2 118.46 12.58 -6 -5 -2 127.99 12.93 6 5 3 81.06 14.15 -6 -5 -3 73.35 11.58 -6 -5 -3 59.28 11.96 6 5 4 65.84 15.11 -6 -5 -4 68.41 12.38 -6 -5 -4 36.48 10.78 6 5 5 5.78 14.28 -6 -5 -5 24.88 13.16 -6 -5 -5 -0.77 10.52 6 5 6 19.22 14.90 -6 -5 -6 -7.05 13.62 6 5 7 1.92 16.61 -6 -5 -7 12.46 15.33 6 5 8 28.77 18.92 -6 -5 -8 49.91 16.85 -6 -6 0 82.93 11.83 -6 -6 0 73.09 12.06 -6 -6 0 45.72 16.04 -6 -6 -1 160.00 14.53 -6 -6 -1 139.00 14.03 -6 -6 -1 110.62 17.82 -6 -6 -2 111.98 13.96 -6 -6 -2 124.14 15.60 -6 -6 -3 22.01 11.17 -6 -6 -3 18.00 10.38 6 6 4 -13.57 13.73 -6 -6 -4 6.07 12.13 -6 -6 -4 6.45 10.91 6 6 5 7.66 14.05 -6 -6 -5 -11.18 12.62 -6 -6 -5 -0.46 12.08 6 6 6 5.58 16.75 -6 -6 -6 23.77 14.68 6 6 7 119.06 19.30 -6 -6 -7 116.04 15.64 -6 -7 0 111.58 11.80 -6 -7 0 96.90 13.55 -6 -7 0 42.52 14.09 -6 -7 -1 25.05 11.04 -6 -7 -1 44.43 14.08 -6 -7 -1 -6.31 16.09 -6 -7 -2 15.77 12.31 -6 -7 -2 -8.57 13.68 -6 -7 -2 -8.35 10.25 -6 -7 -3 27.48 14.22 -6 -7 -3 24.91 12.16 -6 -7 -3 27.75 12.00 -6 -7 -4 15.97 15.03 -6 -7 -4 31.43 14.11 -6 -7 -4 8.21 10.90 -6 -7 -5 48.43 12.05 -6 -7 -5 29.43 19.21 -6 -7 -5 36.10 16.63 -6 -7 -6 129.75 21.14 -6 -7 -6 135.54 19.96 -6 -8 0 52.72 10.86 -6 -8 0 53.88 17.39 -6 -8 0 27.87 14.82 -6 -8 -1 19.24 13.81 -6 -8 -1 16.65 14.00 -6 -8 -1 2.07 19.10 -6 -8 -2 31.71 13.39 -6 -8 -2 21.51 14.04 -6 -8 -2 -7.80 18.15 -6 -8 -3 40.48 14.82 -6 -8 -3 25.40 14.82 -6 -8 -3 36.51 17.71 7 -2 1 34.13 17.79 -7 2 -1 75.32 17.00 7 -2 2 47.79 19.25 -7 2 -2 61.11 17.33 7 -1 1 132.40 19.85 -7 1 -1 200.37 21.67 7 -1 2 65.90 16.93 -7 1 -2 91.35 16.46 7 -1 3 -5.80 16.92 -7 1 -3 29.82 16.28 7 -1 4 15.63 17.73 -7 1 -4 26.10 17.89 7 0 0 137.61 18.50 -7 0 0 160.76 16.90 7 0 1 80.42 16.68 -7 0 -1 88.67 16.20 7 0 2 23.62 15.21 -7 0 -2 50.32 13.60 7 0 3 -6.79 16.01 -7 0 -3 -5.18 14.24 7 0 4 14.71 17.13 -7 0 -4 20.04 15.52 7 0 5 37.76 19.37 -7 0 -5 68.58 18.24 7 1 0 79.82 14.00 7 1 1 30.38 15.27 -7 -1 -1 30.54 13.97 7 1 2 24.69 13.97 -7 -1 -2 40.44 14.46 7 1 3 55.68 16.56 -7 -1 -3 77.26 13.65 7 1 4 54.80 17.84 -7 -1 -4 37.94 16.86 7 1 5 79.43 19.59 -7 -1 -5 96.91 19.27 7 2 0 2.12 11.74 7 2 1 25.75 13.04 7 2 2 68.09 16.46 -7 -2 -2 80.80 15.33 7 2 3 83.83 16.62 -7 -2 -3 102.23 17.11 7 2 4 74.61 18.38 -7 -2 -4 98.34 17.90 7 2 5 30.65 17.84 -7 -2 -5 19.30 16.38 7 3 0 28.90 12.41 7 3 1 7.35 12.41 7 3 2 55.31 14.69 7 3 3 15.98 18.42 -7 -3 -3 60.98 15.33 7 3 4 42.17 17.26 -7 -3 -4 71.96 16.62 7 3 5 38.16 15.59 -7 -3 -5 49.37 16.57 7 4 0 58.05 13.06 7 4 1 107.80 14.55 7 4 2 40.11 13.54 7 4 3 39.93 15.00 7 4 4 2.60 16.11 7 5 0 103.95 14.34 7 5 1 67.10 13.83 7 5 2 11.86 13.49 7 5 2 11.86 13.49 ; _shelx_hkl_checksum 63091 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 Sn Sn 0.0000 1.0000 0.0000 0.01629(11) Uani 1 2 d S . P P P 0.56166(14) 0.79793(9) -0.14438(8) 0.01536(18) Uani 1 1 d . . . O1 O 0.2981(4) 0.8899(2) -0.1411(2) 0.0184(5) Uani 1 1 d . . . O2 O 0.5410(4) 0.6169(2) -0.1176(2) 0.0228(5) Uani 1 1 d . . . O3 O 0.7397(4) 0.8347(2) -0.0476(2) 0.0205(5) Uani 1 1 d . . . C1 C 0.7068(7) 0.8169(4) -0.3057(3) 0.0299(8) Uani 1 1 d . . . H1A H 0.8832 0.7627 -0.3099 0.045 Uiso 1 1 calc R U . H1B H 0.7104 0.9279 -0.3304 0.045 Uiso 1 1 calc R U . H1C H 0.6066 0.7706 -0.3658 0.045 Uiso 1 1 calc R U . C2 C 0.3324(7) 0.5474(4) -0.1631(4) 0.0297(8) Uani 1 1 d . . . H2A H 0.3435 0.4375 -0.1322 0.045 Uiso 1 1 calc R U . H2B H 0.3441 0.5538 -0.2585 0.045 Uiso 1 1 calc R U . H2C H 0.1675 0.6036 -0.1296 0.045 Uiso 1 1 calc R U . C3 C 0.1301(6) 0.8299(4) 0.1462(3) 0.0182(7) Uani 1 1 d . . . H3A H 0.1776 0.7282 0.1050 0.022 Uiso 1 1 calc R U . H3B H 0.2889 0.8600 0.1775 0.022 Uiso 1 1 calc R U . C4 C -0.0584(6) 0.8065(4) 0.2635(3) 0.0208(7) Uani 1 1 d . . . H4A H -0.2240 0.7861 0.2329 0.025 Uiso 1 1 calc R U . H4B H -0.0916 0.9041 0.3115 0.025 Uiso 1 1 calc R U . C5 C 0.0385(6) 0.6719(4) 0.3562(3) 0.0256(8) Uani 1 1 d . . . H5A H -0.1067 0.6467 0.4179 0.031 Uiso 1 1 calc R U . H5B H 0.0986 0.5783 0.3053 0.031 Uiso 1 1 calc R U . C6 C 0.2562(7) 0.7071(5) 0.4327(4) 0.0325(9) Uani 1 1 d . . . H6A H 0.3053 0.6180 0.4924 0.049 Uiso 1 1 calc R U . H6B H 0.1991 0.8004 0.4826 0.049 Uiso 1 1 calc R U . H6C H 0.4049 0.7258 0.3725 0.049 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 Sn 0.01031(16) 0.02034(18) 0.01819(18) -0.00045(13) -0.00303(12) -0.00084(12) P 0.0098(4) 0.0184(4) 0.0180(4) -0.0032(4) -0.0020(3) -0.0006(3) O1 0.0123(11) 0.0227(11) 0.0184(11) -0.0038(9) -0.0006(9) 0.0051(9) O2 0.0183(12) 0.0184(11) 0.0332(14) -0.0034(10) -0.0103(10) -0.0013(9) O3 0.0150(11) 0.0229(12) 0.0254(12) -0.0024(10) -0.0081(9) -0.0051(9) C1 0.0188(18) 0.043(2) 0.0274(19) -0.0067(17) 0.0021(15) -0.0030(16) C2 0.031(2) 0.0227(17) 0.039(2) -0.0038(16) -0.0145(17) -0.0101(15) C3 0.0150(15) 0.0200(15) 0.0197(16) -0.0012(14) -0.0060(13) 0.0003(13) C4 0.0160(16) 0.0267(17) 0.0199(17) 0.0029(14) -0.0023(13) -0.0041(13) C5 0.0206(18) 0.0283(18) 0.0270(19) 0.0049(15) -0.0014(15) -0.0028(14) C6 0.025(2) 0.043(2) 0.029(2) 0.0093(18) -0.0064(16) -0.0024(17) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 C3 Sn C3 180.00(13) . 2_575 C3 Sn O1 89.56(10) . . C3 Sn O1 90.44(10) 2_575 . C3 Sn O1 90.44(10) . 2_575 C3 Sn O1 89.56(10) 2_575 2_575 O1 Sn O1 180.00(8) . 2_575 C3 Sn O3 86.68(10) . 1_455 C3 Sn O3 93.32(10) 2_575 1_455 O1 Sn O3 89.33(8) . 1_455 O1 Sn O3 90.67(8) 2_575 1_455 C3 Sn O3 93.32(10) . 2_675 C3 Sn O3 86.68(10) 2_575 2_675 O1 Sn O3 90.67(8) . 2_675 O1 Sn O3 89.33(8) 2_575 2_675 O3 Sn O3 180.00(11) 1_455 2_675 O3 P O1 117.48(13) . . O3 P O2 104.34(12) . . O1 P O2 110.43(12) . . O3 P C1 110.55(15) . . O1 P C1 107.55(15) . . O2 P C1 105.93(15) . . P O1 Sn 139.77(13) . . C2 O2 P 120.8(2) . . P O3 Sn 144.84(13) . 1_655 P C1 H1A 109.5 . . P C1 H1B 109.5 . . H1A C1 H1B 109.5 . . P C1 H1C 109.5 . . H1A C1 H1C 109.5 . . H1B C1 H1C 109.5 . . O2 C2 H2A 109.5 . . O2 C2 H2B 109.5 . . H2A C2 H2B 109.5 . . O2 C2 H2C 109.5 . . H2A C2 H2C 109.5 . . H2B C2 H2C 109.5 . . C4 C3 Sn 116.5(2) . . C4 C3 H3A 108.2 . . Sn C3 H3A 108.2 . . C4 C3 H3B 108.2 . . Sn C3 H3B 108.2 . . H3A C3 H3B 107.3 . . C3 C4 C5 113.1(3) . . C3 C4 H4A 109.0 . . C5 C4 H4A 109.0 . . C3 C4 H4B 109.0 . . C5 C4 H4B 109.0 . . H4A C4 H4B 107.8 . . C6 C5 C4 113.5(3) . . C6 C5 H5A 108.9 . . C4 C5 H5A 108.9 . . C6 C5 H5B 108.9 . . C4 C5 H5B 108.9 . . H5A C5 H5B 107.7 . . C5 C6 H6A 109.5 . . C5 C6 H6B 109.5 . . H6A C6 H6B 109.5 . . C5 C6 H6C 109.5 . . H6A C6 H6C 109.5 . . H6B C6 H6C 109.5 . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Sn C3 2.136(3) . Sn C3 2.136(3) 2_575 Sn O1 2.201(2) . Sn O1 2.201(2) 2_575 Sn O3 2.204(2) 1_455 Sn O3 2.204(2) 2_675 P O3 1.499(2) . P O1 1.500(2) . P O2 1.589(2) . P C1 1.779(3) . O2 C2 1.441(4) . O3 Sn 2.204(2) 1_655 C1 H1A 0.9800 . C1 H1B 0.9800 . C1 H1C 0.9800 . C2 H2A 0.9800 . C2 H2B 0.9800 . C2 H2C 0.9800 . C3 C4 1.519(4) . C3 H3A 0.9900 . C3 H3B 0.9900 . C4 C5 1.526(4) . C4 H4A 0.9900 . C4 H4B 0.9900 . C5 C6 1.515(5) . C5 H5A 0.9900 . C5 H5B 0.9900 . C6 H6A 0.9800 . C6 H6B 0.9800 . C6 H6C 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_4 O3 P O1 Sn -33.9(2) . O2 P O1 Sn 85.6(2) . C1 P O1 Sn -159.3(2) . O3 P O2 C2 161.5(3) . O1 P O2 C2 34.4(3) . C1 P O2 C2 -81.7(3) . O1 P O3 Sn -77.7(3) 1_655 O2 P O3 Sn 159.7(2) 1_655 C1 P O3 Sn 46.2(3) 1_655 Sn C3 C4 C5 174.1(2) . C3 C4 C5 C6 71.9(4) .