#------------------------------------------------------------------------------ #$Date: 2021-07-19 13:00:49 +0300 (Mon, 19 Jul 2021) $ #$Revision: 267641 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/56/42/1564217.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_1564217 loop_ _publ_author_name 'Debnath, Paresh' 'Singh, Keisham Surjit' 'Devi, Thokchom Sonia' 'Singh, S.Sureshkumar' 'Butcher, Ray J.' 'Siero\'n, Les\/law' 'Maniukiewicz, Waldemar' _publ_section_title ; Synthesis, characterization, crystal structures and anti-diabetic activity of organotin (IV) complexes with 2-(4-hydroxynaphthylazo)-benzoic acid ; _journal_name_full 'Inorganica Chimica Acta' _journal_page_first 119736 _journal_paper_doi 10.1016/j.ica.2020.119736 _journal_volume 510 _journal_year 2020 _chemical_formula_moiety 'C24 H36 N2 O6 Sn2' _chemical_formula_sum 'C24 H36 N2 O6 Sn2' _chemical_formula_weight 685.97 _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _symmetry_cell_setting triclinic _symmetry_Int_Tables_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _atom_sites_solution_hydrogens difmap _atom_sites_solution_primary difmap _atom_sites_solution_secondary difmap _cell_angle_alpha 97.935(2) _cell_angle_beta 92.760(2) _cell_angle_gamma 107.510(2) _cell_formula_units_Z 2 _cell_length_a 7.5426(4) _cell_length_b 12.1092(7) _cell_length_c 15.8208(9) _cell_measurement_reflns_used 9917 _cell_measurement_temperature 100 _cell_measurement_theta_max 29.84 _cell_measurement_theta_min 2.38 _cell_volume 1358.67(13) _computing_structure_refinement 'SHELXL-2018/3 (Sheldrick)' _diffrn_ambient_temperature 100 _diffrn_measured_fraction_theta_full 0.995 _diffrn_measured_fraction_theta_max 0.995 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_probe x-ray _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_unetI/netI 0.0237 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 4588 _diffrn_reflns_theta_full 25.02 _diffrn_reflns_theta_max 25.02 _diffrn_reflns_theta_min 1.30 _exptl_absorpt_coefficient_mu 1.877 _exptl_absorpt_correction_T_max 0.746 _exptl_absorpt_correction_T_min 0.555 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS (Sheldrick, 1996)' _exptl_crystal_colour red-brown _exptl_crystal_density_diffrn 1.677 _exptl_crystal_description plate _exptl_crystal_F_000 684 _exptl_crystal_size_max 0.29 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.08 _refine_diff_density_max 0.636 _refine_diff_density_min -0.584 _refine_diff_density_rms 0.118 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.154 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 317 _refine_ls_number_reflns 4588 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.154 _refine_ls_R_factor_all 0.0242 _refine_ls_R_factor_gt 0.0236 _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^)+(0.0136P)^2^+9.1561P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0785 _refine_ls_wR_factor_ref 0.0798 _reflns_number_gt 4540 _reflns_number_total 4588 _reflns_threshold_expression I>2\s(I) _cod_data_source_file ICA-2020-510-119736.cif _cod_data_source_block kss-1n _cod_original_cell_volume 1358.68(13) _cod_database_code 1564217 _shelx_res_file ; TITL KSS1 in P-1 kss1w.res created by SHELXL-2018/3 at 22:02:25 on 20-Apr-2020 CELL 0.71073 7.5426 12.1092 15.8208 97.935 92.760 107.510 ZERR 2.000 0.0004 0.0007 0.0009 0.002 0.002 0.002 LATT 1 SFAC C H N O SN UNIT 48 72 4 12 4 LIST 4 TEMP -173 L.S. 30 ACTA BOND $H HTAB SIZE 0.29 0.25 0.08 CONF MERG 0 FMAP 2 PLAN 5 SHEL 100 0.84 WGHT 0.013600 9.156100 BASF 0.39100 FVAR 0.50399 SN1 5 0.661477 0.738379 0.460442 11.00000 0.01820 0.01575 = 0.01174 -0.00023 0.00071 0.00711 SN2 5 0.771374 0.828407 0.715884 11.00000 0.01400 0.01700 = 0.01230 0.00039 0.00131 0.00507 O1 4 0.655486 0.766795 0.321237 11.00000 0.03902 0.02436 = 0.01067 0.00218 0.00814 0.01589 O2 4 0.673424 0.596426 0.253670 11.00000 0.02793 0.01966 = 0.01993 0.00730 0.00577 0.00741 O3 4 0.897633 0.106863 0.016182 11.00000 0.02449 0.01522 = 0.02496 -0.00287 0.00481 0.00860 O4 4 0.657029 0.719098 0.595956 11.00000 0.02285 0.01879 = 0.01335 0.00281 -0.00307 0.00033 AFIX 147 H4O 2 0.554793 0.670026 0.602243 11.00000 -1.50000 AFIX 0 O5W 4 0.897580 0.951849 0.851709 11.00000 0.02557 0.02304 = 0.01650 -0.00429 -0.00439 0.00660 N1 3 0.704692 0.574701 0.090346 11.00000 0.01621 0.01950 = 0.01279 0.00007 -0.00111 0.00755 AFIX 43 H1 2 0.700107 0.543808 0.137696 11.00000 -1.20000 AFIX 0 N2 3 0.738576 0.517147 0.018653 11.00000 0.01022 0.01247 = 0.01451 -0.00329 0.00230 0.00251 C1 1 0.652337 0.743578 0.170551 11.00000 0.00966 0.01801 = 0.01333 -0.00042 -0.00218 0.00291 C2 1 0.620465 0.852247 0.171988 11.00000 0.01304 0.01221 = 0.01491 -0.00043 0.00356 0.00231 AFIX 43 H2A 2 0.601715 0.893307 0.224726 11.00000 -1.20000 AFIX 0 C3 1 0.615940 0.900221 0.098333 11.00000 0.01289 0.01337 = 0.02212 0.00376 0.00041 0.00194 AFIX 43 H3A 2 0.594548 0.973921 0.100466 11.00000 -1.20000 AFIX 0 C4 1 0.642826 0.840484 0.020385 11.00000 0.01144 0.02473 = 0.01334 0.00899 0.00737 0.00144 AFIX 43 H4A 2 0.641524 0.874163 -0.030341 11.00000 -1.20000 AFIX 0 C5 1 0.671115 0.733248 0.016940 11.00000 0.01455 0.02439 = 0.00476 -0.00072 0.00232 0.00519 AFIX 43 H5A 2 0.687398 0.692254 -0.036314 11.00000 -1.20000 AFIX 0 C6 1 0.676030 0.684048 0.091947 11.00000 0.00572 0.01796 = 0.01534 -0.00238 0.00266 -0.00022 C7 1 0.770740 0.416792 0.021213 11.00000 0.00607 0.01633 = 0.01725 -0.00402 0.00186 -0.00003 C8 1 0.771199 0.361045 0.096517 11.00000 0.01792 0.01855 = 0.01226 -0.00246 -0.00048 0.00310 AFIX 43 H8A 2 0.743869 0.397719 0.149146 11.00000 -1.20000 AFIX 0 C9 1 0.809255 0.258499 0.094370 11.00000 0.01639 0.01906 = 0.01909 0.00084 0.00155 0.00459 AFIX 43 H9A 2 0.807403 0.225976 0.145760 11.00000 -1.20000 AFIX 0 C10 1 0.852934 0.195618 0.016963 11.00000 0.01240 0.01361 = 0.02132 -0.00176 -0.00098 -0.00204 C11 1 0.843080 0.248656 -0.062648 11.00000 0.00873 0.01508 = 0.01554 -0.00070 -0.00382 0.00022 C12 1 0.873286 0.187624 -0.136210 11.00000 0.00298 0.01120 = 0.00707 0.00250 0.00175 0.00204 AFIX 43 H12A 2 0.894654 0.114146 -0.136616 11.00000 -1.20000 AFIX 0 C13 1 0.872089 0.233073 -0.206610 11.00000 0.01284 0.02234 = 0.02068 -0.01080 -0.00037 0.00434 AFIX 43 H13A 2 0.893584 0.190601 -0.258138 11.00000 -1.20000 AFIX 0 C14 1 0.841095 0.340157 -0.210270 11.00000 0.01656 0.02363 = 0.01269 0.00294 0.00143 0.00423 AFIX 43 H14A 2 0.843891 0.369785 -0.262915 11.00000 -1.20000 AFIX 0 C15 1 0.806232 0.402887 -0.136548 11.00000 0.01296 0.01804 = 0.01692 0.00224 -0.00020 0.00332 AFIX 43 H15A 2 0.782833 0.475538 -0.137584 11.00000 -1.20000 AFIX 0 C16 1 0.806387 0.356031 -0.059857 11.00000 0.00482 0.01253 = 0.02238 -0.00649 -0.00472 -0.00170 C17 1 0.659346 0.698175 0.253992 11.00000 0.01013 0.01745 = 0.01800 0.00723 0.00364 0.00393 C18 1 0.397524 0.604794 0.430645 11.00000 0.01633 0.03500 = 0.01533 0.00262 -0.00499 0.00655 AFIX 137 H18A 2 0.386187 0.547209 0.469563 11.00000 -1.50000 H18B 2 0.388265 0.565685 0.371346 11.00000 -1.50000 H18C 2 0.297035 0.640206 0.437355 11.00000 -1.50000 AFIX 0 C19 1 0.923234 0.705769 0.451513 11.00000 0.02331 0.03284 = 0.01931 0.00021 0.00019 0.01081 AFIX 137 H19A 2 0.928626 0.645234 0.485877 11.00000 -1.50000 H19B 2 1.024834 0.778189 0.473057 11.00000 -1.50000 H19C 2 0.936444 0.678908 0.391504 11.00000 -1.50000 AFIX 0 C20 1 0.669491 0.917767 0.489028 11.00000 0.05492 0.02506 = 0.02239 0.00820 0.01192 0.02303 AFIX 137 H20A 2 0.578771 0.924906 0.530080 11.00000 -1.50000 H20B 2 0.638341 0.944577 0.436222 11.00000 -1.50000 H20C 2 0.795031 0.966019 0.513880 11.00000 -1.50000 AFIX 0 C21 1 0.754205 0.683247 0.781036 11.00000 0.02586 0.01824 = 0.01753 0.00081 -0.00888 0.00343 AFIX 137 H21A 2 0.801886 0.626803 0.746390 11.00000 -1.50000 H21B 2 0.623719 0.645215 0.790101 11.00000 -1.50000 H21C 2 0.829118 0.710997 0.836565 11.00000 -1.50000 AFIX 0 C22 1 1.028565 0.916542 0.671131 11.00000 0.02167 0.02696 = 0.02262 -0.00284 0.00602 -0.00433 AFIX 137 H22A 2 1.032698 0.881391 0.611920 11.00000 -1.50000 H22B 2 1.132052 0.909300 0.707528 11.00000 -1.50000 H22C 2 1.039780 0.999659 0.673267 11.00000 -1.50000 AFIX 0 C23 1 0.555664 0.907260 0.727545 11.00000 0.01978 0.03286 = 0.03251 -0.00770 -0.00569 0.01337 AFIX 137 H23A 2 0.481778 0.891938 0.672094 11.00000 -1.50000 H23B 2 0.610914 0.992102 0.745541 11.00000 -1.50000 H23C 2 0.474735 0.874134 0.770384 11.00000 -1.50000 AFIX 0 O1M 4 0.665980 0.421710 0.347302 11.00000 0.02234 0.03766 = 0.05662 0.02626 0.00207 0.00312 AFIX 147 H1M 2 0.679666 0.487217 0.331915 11.00000 -1.50000 AFIX 0 C1M 1 0.837059 0.399935 0.350923 11.00000 0.04012 0.03884 = 0.03831 0.00344 0.00040 0.01827 AFIX 137 H1M1 2 0.930018 0.465268 0.388024 11.00000 -1.50000 H1M2 2 0.877837 0.392005 0.293131 11.00000 -1.50000 H1M3 2 0.823703 0.327211 0.374161 11.00000 -1.50000 AFIX 0 HKLF 5 REM KSS1 in P-1 REM wR2 = 0.0798, GooF = S = 1.154, Restrained GooF = 1.154 for all data REM R1 = 0.0236 for 4540 Fo > 4sig(Fo) and 0.0242 for all 4588 data REM 317 parameters refined using 0 restraints END WGHT 0.0136 9.1610 REM Instructions for potential hydrogen bonds EQIV $1 -x+1, -y+1, -z+1 HTAB O4 O1M_$1 HTAB N1 O2 HTAB O1M O2 REM Highest difference peak 0.636, deepest hole -0.584, 1-sigma level 0.118 Q1 1 0.8551 0.1631 -0.1205 11.00000 0.05 0.64 Q2 1 0.6493 0.7071 0.3956 11.00000 0.05 0.64 Q3 1 0.9495 0.9331 0.8999 11.00000 0.05 0.60 Q4 1 0.8054 0.8622 0.7760 11.00000 0.05 0.57 Q5 1 0.9223 0.2001 -0.1512 11.00000 0.05 0.55 ; _shelx_res_checksum 57791 _shelx_hkl_file ; 1 0 0 274.293 3.93091 1 -2 0 1 8374.50 136.818 -2 2 0 0 8374.50 136.818 1 -3 0 1 3620.41 51.0820 -2 3 0 0 3620.41 51.0820 1 -4 0 2 504.165 9.26250 -2 4 0 0 504.165 9.26250 1 -5 0 2 909.286 15.2332 -2 5 0 0 909.286 15.2332 1 -6 0 2 359.677 21.5642 -2 6 0 0 359.677 21.5642 1 -7 0 3 734.270 12.8276 -2 7 0 0 734.270 12.8276 1 -8 0 3 305.422 9.53908 -2 8 0 0 305.422 9.53908 1 -9 0 4 793.875 22.8854 -2 9 0 0 793.875 22.8854 1 -10 0 4 110.143 7.87334 -2 10 0 0 110.143 7.87334 1 -10 1 4 398.673 12.3440 -2 -10 1 0 398.673 12.3440 1 -9 1 3 263.319 7.66843 -2 -9 1 0 263.319 7.66843 1 -8 1 3 565.632 11.9445 -2 -8 1 0 565.632 11.9445 1 -7 1 2 359.461 21.8279 -2 -7 1 0 359.461 21.8279 1 -6 1 2 142.994 2.39975 -2 -6 1 0 142.994 2.39975 1 -5 1 2 661.548 9.96016 -2 -5 1 0 661.548 9.96016 1 -4 1 1 4028.00 55.7012 -2 -4 1 0 4028.00 55.7012 1 -3 1 1 1049.77 15.3710 -2 -3 1 0 1049.77 15.3710 1 -2 1 0 6221.39 290.491 -2 -2 1 0 6221.39 290.491 1 -1 1 0 9999.99 154.439 -2 -1 1 0 9999.99 154.439 1 0 1 0 0.23667 0.05522 1 -1 -1 1 8071.54 135.710 -2 1 1 0 8071.54 135.710 1 -2 -1 1 8999.62 166.075 -2 2 1 0 8999.62 166.075 1 -3 -1 2 61.5956 1.34835 -2 3 1 0 61.5956 1.34835 1 -4 -1 2 2229.93 34.5429 -2 4 1 0 2229.93 34.5429 1 5 1 0 148.740 4.52991 1 -6 -1 3 850.863 13.5003 -2 6 1 0 850.863 13.5003 1 -7 -1 3 400.484 14.7451 -2 7 1 0 400.484 14.7451 1 -8 -1 4 1298.41 28.7527 -2 8 1 0 1298.41 28.7527 1 -9 -1 4 152.605 5.64671 -2 9 1 0 152.605 5.64671 1 -10 2 3 245.915 11.7274 -2 -10 2 0 245.915 11.7274 1 -9 2 3 416.167 9.21721 -2 -9 2 0 416.167 9.21721 1 -8 2 2 513.794 30.5778 -2 -8 2 0 513.794 30.5778 1 -7 2 2 94.5108 1.84412 -2 -7 2 0 94.5108 1.84412 1 -6 2 2 869.392 15.3912 -2 -6 2 0 869.392 15.3912 1 -5 2 1 1011.52 13.8336 -2 -5 2 0 1011.52 13.8336 1 -4 2 1 386.978 6.15764 -2 -4 2 0 386.978 6.15764 1 -3 2 0 3470.03 102.661 -2 -3 2 0 3470.03 102.661 1 -2 2 0 3012.29 40.9227 -2 -2 2 0 3012.29 40.9227 1 -1 2 0 2759.52 51.2378 1 0 -2 1 9000.01 202.100 -2 0 2 0 9000.01 202.100 1 -1 -2 1 731.795 19.7622 -2 1 2 0 731.795 19.7622 1 -2 -2 2 1385.94 25.1891 -2 2 2 0 1385.94 25.1891 1 -3 -2 2 1202.11 18.7100 -2 3 2 0 1202.11 18.7100 1 -4 -2 3 1977.97 65.4974 -2 4 2 0 1977.97 65.4974 1 -5 -2 3 630.021 10.0547 -2 5 2 0 630.021 10.0547 1 -6 -2 3 1651.20 45.7378 -2 6 2 0 1651.20 45.7378 1 -7 -2 4 769.381 17.3504 -2 7 2 0 769.381 17.3504 1 -8 -2 4 274.867 7.07330 -2 8 2 0 274.867 7.07330 1 -10 3 3 231.874 6.00578 -2 -10 3 0 231.874 6.00578 1 -9 3 2 254.115 16.8271 -2 -9 3 0 254.115 16.8271 1 -8 3 2 62.3124 1.66608 -2 -8 3 0 62.3124 1.66608 1 -7 3 2 716.011 13.2491 -2 -7 3 0 716.011 13.2491 1 -6 3 1 299.187 4.53680 -2 -6 3 0 299.187 4.53680 1 -5 3 1 474.320 7.32017 -2 -5 3 0 474.320 7.32017 1 -4 3 0 3751.84 67.9649 -2 -4 3 0 3751.84 67.9649 1 -3 3 0 586.543 7.82146 -2 -3 3 0 586.543 7.82146 1 -2 3 0 2677.63 44.5219 1 1 -3 1 5419.46 83.1226 -2 -1 3 0 5419.46 83.1226 1 0 -3 1 228.828 6.66940 -2 0 3 0 228.828 6.66940 1 -1 -3 2 2354.47 39.5565 -2 1 3 0 2354.47 39.5565 1 -2 -3 2 612.662 9.13429 -2 2 3 0 612.662 9.13429 1 -3 -3 3 189.285 5.70871 -2 3 3 0 189.285 5.70871 1 -4 -3 3 548.070 8.75161 -2 4 3 0 548.070 8.75161 1 -5 -3 3 829.337 19.8893 -2 5 3 0 829.337 19.8893 1 -6 -3 4 818.553 16.8696 -2 6 3 0 818.553 16.8696 1 -7 -3 4 576.729 13.5323 -2 7 3 0 576.729 13.5323 1 -9 -3 5 74.8507 3.29660 -2 9 3 0 74.8507 3.29660 1 -10 4 2 202.475 10.3330 -2 -10 4 0 202.475 10.3330 1 -9 4 2 107.849 2.85384 -2 -9 4 0 107.849 2.85384 1 -8 4 2 391.291 16.8398 -2 -8 4 0 391.291 16.8398 1 -7 4 1 97.4800 1.84992 -2 -7 4 0 97.4800 1.84992 1 -6 4 1 778.686 10.0206 -2 -6 4 0 778.686 10.0206 1 -5 4 0 3598.89 62.0207 -2 -5 4 0 3598.89 62.0207 1 -4 4 0 48.3619 0.99431 -2 -4 4 0 48.3619 0.99431 1 -3 4 0 4900.70 92.8047 1 2 -4 1 2027.69 35.5658 -2 -2 4 0 2027.69 35.5658 1 1 -4 1 607.666 14.5477 -2 -1 4 0 607.666 14.5477 1 0 -4 2 2787.55 43.5321 -2 0 4 0 2787.55 43.5321 1 -1 -4 2 452.102 7.22706 -2 1 4 0 452.102 7.22706 1 -2 -4 3 183.385 4.40045 -2 2 4 0 183.385 4.40045 1 -3 -4 3 786.103 13.3991 -2 3 4 0 786.103 13.3991 1 -4 -4 3 1201.69 25.4637 -2 4 4 0 1201.69 25.4637 1 -5 -4 4 396.462 8.27977 -2 5 4 0 396.462 8.27977 1 -6 -4 4 1324.91 45.6727 -2 6 4 0 1324.91 45.6727 1 -7 -4 5 184.173 13.2542 -2 7 4 0 184.173 13.2542 1 -8 -4 5 209.510 6.19536 -2 8 4 0 209.510 6.19536 1 -10 5 2 118.460 3.92109 -2 -10 5 0 118.460 3.92109 1 -9 5 2 140.320 10.8768 -2 -9 5 0 140.320 10.8768 1 -8 5 1 10.3557 1.00123 -2 -8 5 0 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272.465 11.0531 1 -1 15 3 59.7289 3.56388 -2 1 -15 9 59.7289 3.56388 1 -2 15 3 472.582 17.3072 -2 2 -15 9 472.582 17.3072 1 -4 15 4 99.1677 3.79638 -2 4 -15 9 99.1677 3.79638 1 -6 15 5 99.2257 4.34597 -2 6 -15 9 99.2257 4.34597 1 2 14 2 246.377 10.2856 -2 -2 -14 9 246.377 10.2856 1 0 14 3 45.5944 3.59544 -2 0 -14 9 45.5944 3.59544 1 -1 14 3 509.850 31.1327 -2 1 -14 9 509.850 31.1327 1 -2 14 4 163.475 12.3562 -2 2 -14 9 163.475 12.3562 1 -3 14 4 190.333 5.37877 -2 3 -14 9 190.333 5.37877 1 -5 14 5 30.3032 1.94186 -2 5 -14 9 30.3032 1.94186 1 3 13 2 276.530 11.4245 -2 -3 -13 9 276.530 11.4245 1 1 13 3 300.702 9.08260 -2 -1 -13 9 300.702 9.08260 1 0 13 3 631.102 22.2734 -2 0 -13 9 631.102 22.2734 1 -1 13 4 154.264 6.83311 -2 1 -13 9 154.264 6.83311 1 -2 13 4 399.852 11.7567 -2 2 -13 9 399.852 11.7567 1 -4 13 5 25.7105 1.49875 -2 4 -13 9 25.7105 1.49875 1 -6 13 6 530.248 13.7395 -2 6 -13 9 530.248 13.7395 1 -7 13 6 94.0430 4.44151 -2 7 -13 9 94.0430 4.44151 1 4 12 2 269.460 18.9474 -2 -4 -12 9 269.460 18.9474 1 2 12 3 491.439 14.0016 -2 -2 -12 9 491.439 14.0016 1 1 12 3 390.828 24.5263 -2 -1 -12 9 390.828 24.5263 1 0 12 4 142.178 6.38493 -2 0 -12 9 142.178 6.38493 1 -1 12 4 341.799 9.91624 -2 1 -12 9 341.799 9.91624 1 -3 12 5 129.667 3.19287 -2 3 -12 9 129.667 3.19287 1 -5 12 6 443.845 11.5647 -2 5 -12 9 443.845 11.5647 1 -6 12 6 204.400 6.82748 -2 6 -12 9 204.400 6.82748 1 -7 12 7 508.042 17.0291 -2 7 -12 9 508.042 17.0291 1 -8 12 7 145.552 4.05926 -2 8 -12 9 145.552 4.05926 1 5 11 2 243.587 12.0954 -2 -5 -11 9 243.587 12.0954 1 3 11 3 574.061 17.7015 -2 -3 -11 9 574.061 17.7015 1 2 11 3 169.300 9.14775 -2 -2 -11 9 169.300 9.14775 1 1 11 4 401.201 11.5340 -2 -1 -11 9 401.201 11.5340 1 0 11 4 481.766 13.4821 -2 0 -11 9 481.766 13.4821 1 -2 11 5 305.564 5.74860 -2 2 -11 9 305.564 5.74860 1 -4 11 6 274.502 6.48714 -2 4 -11 9 274.502 6.48714 1 -5 11 6 334.619 8.96102 -2 5 -11 9 334.619 8.96102 1 -6 11 7 774.557 24.7660 -2 6 -11 9 774.557 24.7660 1 -7 11 7 48.0191 2.07977 -2 7 -11 9 48.0191 2.07977 1 4 10 3 376.966 9.35225 -2 -4 -10 9 376.966 9.35225 1 2 10 4 732.878 20.0785 -2 -2 -10 9 732.878 20.0785 1 1 10 4 644.927 15.7632 -2 -1 -10 9 644.927 15.7632 1 0 10 5 530.063 31.3203 -2 0 -10 9 530.063 31.3203 1 -1 10 5 276.997 6.37477 -2 1 -10 9 276.997 6.37477 1 -3 10 6 167.479 3.76433 -2 3 -10 9 167.479 3.76433 1 -4 10 6 609.979 15.2085 -2 4 -10 9 609.979 15.2085 1 -5 10 7 909.609 22.2832 -2 5 -10 9 909.609 22.2832 1 -6 10 7 153.556 3.95146 -2 6 -10 9 153.556 3.95146 1 -8 10 8 71.5649 2.54828 -2 8 -10 9 71.5649 2.54828 1 6 9 3 177.348 15.2482 -2 -6 -9 9 177.348 15.2482 1 5 9 3 315.772 8.08070 -2 -5 -9 9 315.772 8.08070 1 3 9 4 756.902 18.0880 -2 -3 -9 9 756.902 18.0880 1 2 9 4 403.143 9.15023 -2 -2 -9 9 403.143 9.15023 1 1 9 5 192.723 6.56406 -2 -1 -9 9 192.723 6.56406 1 0 9 5 568.257 12.2712 -2 0 -9 9 568.257 12.2712 1 -2 9 6 120.586 2.85379 -2 2 -9 9 120.586 2.85379 1 -3 9 6 1053.44 22.2507 -2 3 -9 9 1053.44 22.2507 1 -4 9 7 199.626 4.89609 -2 4 -9 9 199.626 4.89609 1 -5 9 7 644.134 13.9367 -2 5 -9 9 644.134 13.9367 1 -6 9 8 1043.98 44.0301 -2 6 -9 9 1043.98 44.0301 1 -7 9 8 7.03002 1.21696 -2 7 -9 9 7.03002 1.21696 1 -8 9 8 515.139 25.7984 -2 8 -9 9 515.139 25.7984 1 -9 9 9 156.031 4.47130 -2 9 -9 9 156.031 4.47130 1 6 8 3 113.454 4.24596 -2 -6 -8 9 113.454 4.24596 1 4 8 4 435.759 10.1731 -2 -4 -8 9 435.759 10.1731 1 3 8 4 354.962 7.46026 -2 -3 -8 9 354.962 7.46026 1 2 8 5 131.842 4.13857 -2 -2 -8 9 131.842 4.13857 1 1 8 5 198.018 3.75143 -2 -1 -8 9 198.018 3.75143 1 -1 8 6 295.992 5.96619 -2 1 -8 9 295.992 5.96619 1 -2 8 6 549.059 12.9587 -2 2 -8 9 549.059 12.9587 1 -3 8 7 431.972 8.54107 -2 3 -8 9 431.972 8.54107 1 -4 8 7 1929.19 36.0566 -2 4 -8 9 1929.19 36.0566 1 -5 8 8 558.959 14.6089 -2 5 -8 9 558.959 14.6089 1 -6 8 8 656.262 13.5660 -2 6 -8 9 656.262 13.5660 1 -7 8 8 588.006 19.0684 -2 7 -8 9 588.006 19.0684 1 -8 8 9 61.5628 2.52896 -2 8 -8 9 61.5628 2.52896 1 -9 8 9 235.945 6.85493 -2 9 -8 9 235.945 6.85493 1 7 7 3 36.3685 2.63150 -2 -7 -7 9 36.3685 2.63150 1 5 7 4 246.941 5.67295 -2 -5 -7 9 246.941 5.67295 1 4 7 4 451.090 9.28301 -2 -4 -7 9 451.090 9.28301 1 3 7 5 234.234 5.15372 -2 -3 -7 9 234.234 5.15372 1 2 7 5 391.453 7.50229 -2 -2 -7 9 391.453 7.50229 1 0 7 6 638.369 12.2000 -2 0 -7 9 638.369 12.2000 1 -1 7 6 664.375 14.1621 -2 1 -7 9 664.375 14.1621 1 -2 7 7 177.693 3.82924 -2 2 -7 9 177.693 3.82924 1 -3 7 7 2074.51 38.6535 -2 3 -7 9 2074.51 38.6535 1 -4 7 8 88.2358 3.72870 -2 4 -7 9 88.2358 3.72870 1 -5 7 8 761.355 14.0744 -2 5 -7 9 761.355 14.0744 1 -6 7 8 601.496 18.9603 -2 6 -7 9 601.496 18.9603 1 -7 7 9 2.53817 1.20849 -2 7 -7 9 2.53817 1.20849 1 -8 7 9 552.317 13.7110 -2 8 -7 9 552.317 13.7110 1 -9 7 10 142.939 10.2153 -2 9 -7 9 142.939 10.2153 1 6 6 4 142.495 4.06372 -2 -6 -6 9 142.495 4.06372 1 5 6 4 655.297 16.0944 -2 -5 -6 9 655.297 16.0944 1 4 6 5 232.643 5.17043 -2 -4 -6 9 232.643 5.17043 1 3 6 5 121.084 2.79574 -2 -3 -6 9 121.084 2.79574 1 2 6 6 83.2744 5.48046 -2 -2 -6 9 83.2744 5.48046 1 1 6 6 697.457 12.7351 -2 -1 -6 9 697.457 12.7351 1 0 6 6 507.520 10.9827 -2 0 -6 9 507.520 10.9827 1 -1 6 7 862.331 16.3075 -2 1 -6 9 862.331 16.3075 1 -2 6 7 1654.83 30.8798 -2 2 -6 9 1654.83 30.8798 1 -3 6 8 33.3246 1.68781 -2 3 -6 9 33.3246 1.68781 1 -4 6 8 1758.48 32.8543 -2 4 -6 9 1758.48 32.8543 1 -5 6 8 260.218 7.64595 -2 5 -6 9 260.218 7.64595 1 -6 6 9 185.842 4.07431 -2 6 -6 9 185.842 4.07431 1 -7 6 9 596.532 12.7967 -2 7 -6 9 596.532 12.7967 1 -8 6 10 108.025 4.04202 -2 8 -6 9 108.025 4.04202 1 -9 6 10 264.827 6.71494 -2 9 -6 9 264.827 6.71494 1 7 5 4 221.606 6.75207 -2 -7 -5 9 221.606 6.75207 1 6 5 4 538.588 13.2266 -2 -6 -5 9 538.588 13.2266 1 5 5 5 156.830 4.65251 -2 -5 -5 9 156.830 4.65251 1 4 5 5 137.686 3.13039 -2 -4 -5 9 137.686 3.13039 1 3 5 6 302.593 8.79855 -2 -3 -5 9 302.593 8.79855 1 2 5 6 582.573 10.8038 -2 -2 -5 9 582.573 10.8038 1 1 5 6 785.822 14.4409 -2 -1 -5 9 785.822 14.4409 1 0 5 7 1381.44 23.9717 -2 0 -5 9 1381.44 23.9717 1 -1 5 7 998.396 17.4295 -2 1 -5 9 998.396 17.4295 1 -2 5 8 321.547 7.00855 -2 2 -5 9 321.547 7.00855 1 -3 5 8 2186.82 40.6655 -2 3 -5 9 2186.82 40.6655 1 4 -5 9 61.6391 2.92406 1 -5 5 9 232.881 5.21916 -2 5 -5 9 232.881 5.21916 1 -6 5 9 487.804 10.5282 -2 6 -5 9 487.804 10.5282 1 -7 5 10 65.5854 2.58310 -2 7 -5 9 65.5854 2.58310 1 -8 5 10 347.256 7.95143 -2 8 -5 9 347.256 7.95143 1 8 4 4 215.838 6.75161 -2 -8 -4 9 215.838 6.75161 1 7 4 4 325.914 8.57792 -2 -7 -4 9 325.914 8.57792 1 6 4 5 245.891 6.64539 -2 -6 -4 9 245.891 6.64539 1 5 4 5 172.508 4.07877 -2 -5 -4 9 172.508 4.07877 1 4 4 6 154.328 7.06831 -2 -4 -4 9 154.328 7.06831 1 3 4 6 225.757 4.51622 -2 -3 -4 9 225.757 4.51622 1 2 4 6 294.210 7.72968 -2 -2 -4 9 294.210 7.72968 1 1 4 7 1917.76 26.8385 -2 -1 -4 9 1917.76 26.8385 1 0 4 7 461.754 8.90332 -2 0 -4 9 461.754 8.90332 1 -1 4 8 1644.40 30.7760 -2 1 -4 9 1644.40 30.7760 1 -2 4 8 1420.53 24.6325 -2 2 -4 9 1420.53 24.6325 1 3 -4 9 331.762 11.0626 1 -4 4 9 540.713 10.2198 -2 4 -4 9 540.713 10.2198 1 -5 4 9 181.678 4.31006 -2 5 -4 9 181.678 4.31006 1 -6 4 10 45.7139 1.72720 -2 6 -4 9 45.7139 1.72720 1 -7 4 10 552.006 11.9194 -2 7 -4 9 552.006 11.9194 1 -8 4 10 270.598 17.2998 -2 8 -4 9 270.598 17.2998 1 -8 4 11 219.640 12.9599 -2 8 -4 9 219.640 12.9599 1 -9 4 11 278.081 7.85096 -2 9 -4 9 278.081 7.85096 1 8 3 4 179.496 14.5711 -2 -8 -3 9 179.496 14.5711 1 7 3 5 256.178 6.41502 -2 -7 -3 9 256.178 6.41502 1 6 3 5 134.595 3.80159 -2 -6 -3 9 134.595 3.80159 1 5 3 6 227.871 7.38616 -2 -5 -3 9 227.871 7.38616 1 4 3 6 148.428 3.19092 -2 -4 -3 9 148.428 3.19092 1 3 3 6 888.680 18.6057 -2 -3 -3 9 888.680 18.6057 1 2 3 7 1894.52 31.7742 -2 -2 -3 9 1894.52 31.7742 1 1 3 7 223.209 3.73389 -2 -1 -3 9 223.209 3.73389 1 0 3 8 2844.71 48.9375 -2 0 -3 9 2844.71 48.9375 1 -1 3 8 1000.38 17.3643 -2 1 -3 9 1000.38 17.3643 1 2 -3 9 629.339 19.0661 1 -3 3 9 1118.44 20.4710 -2 3 -3 9 1118.44 20.4710 1 -4 3 9 45.9477 1.87932 -2 4 -3 9 45.9477 1.87932 1 -5 3 10 67.4894 1.98048 -2 5 -3 9 67.4894 1.98048 1 -6 3 10 447.031 9.73939 -2 6 -3 9 447.031 9.73939 1 -7 3 11 485.433 14.5555 -2 7 -3 9 485.433 14.5555 1 -7 3 10 495.307 27.9531 -2 7 -3 9 495.307 27.9531 1 -8 3 11 272.117 7.61105 -2 8 -3 9 272.117 7.61105 1 -9 3 11 290.604 8.36587 -2 9 -3 9 290.604 8.36587 1 9 2 4 102.159 6.23488 -2 -9 -2 9 102.159 6.23488 1 8 2 5 191.821 5.24277 -2 -8 -2 9 191.821 5.24277 1 7 2 5 340.359 7.54348 -2 -7 -2 9 340.359 7.54348 1 6 2 6 64.7339 2.73243 -2 -6 -2 9 64.7339 2.73243 1 5 2 6 59.2940 1.64372 -2 -5 -2 9 59.2940 1.64372 1 4 2 6 796.302 29.4331 -2 -4 -2 9 796.302 29.4331 1 3 2 7 512.751 8.98118 -2 -3 -2 9 512.751 8.98118 1 2 2 7 881.343 16.7999 -2 -2 -2 9 881.343 16.7999 1 1 2 8 2883.14 49.2877 -2 -1 -2 9 2883.14 49.2877 1 0 2 8 32.5772 1.10197 -2 0 -2 9 32.5772 1.10197 1 -1 2 9 1496.62 77.0949 -2 1 -2 9 1496.62 77.0949 1 -2 2 9 702.806 12.1120 -2 2 -2 9 702.806 12.1120 1 -3 2 9 10.7035 1.00226 -2 3 -2 9 10.7035 1.00226 1 -4 2 10 133.784 2.97303 -2 4 -2 9 133.784 2.97303 1 -5 2 10 181.435 4.38347 -2 5 -2 9 181.435 4.38347 1 -6 2 11 382.648 11.6224 -2 6 -2 9 382.648 11.6224 1 -7 2 11 240.639 5.33804 -2 7 -2 9 240.639 5.33804 1 -8 2 11 549.119 30.8332 -2 8 -2 9 549.119 30.8332 1 -9 2 12 62.7192 3.03696 -2 9 -2 9 62.7192 3.03696 1 9 1 5 133.423 3.91284 -2 -9 -1 9 133.423 3.91284 1 8 1 5 208.063 5.50211 -2 -8 -1 9 208.063 5.50211 1 7 1 6 39.3311 2.87520 -2 -7 -1 9 39.3311 2.87520 1 6 1 6 192.843 4.51186 -2 -6 -1 9 192.843 4.51186 1 5 1 6 509.002 29.0908 -2 -5 -1 9 509.002 29.0908 1 4 1 7 443.437 7.88879 -2 -4 -1 9 443.437 7.88879 1 3 1 7 1339.67 23.5319 -2 -3 -1 9 1339.67 23.5319 1 2 1 8 2426.69 44.6697 -2 -2 -1 9 2426.69 44.6697 1 1 1 8 802.998 11.9806 -2 -1 -1 9 802.998 11.9806 1 0 1 9 2172.47 44.1866 -2 0 -1 9 2172.47 44.1866 1 -1 1 9 150.947 3.11272 -2 1 -1 9 150.947 3.11272 1 -2 1 9 617.449 16.8959 -2 2 -1 9 617.449 16.8959 1 -3 1 10 519.595 9.81479 -2 3 -1 9 519.595 9.81479 1 -4 1 10 118.023 2.48315 -2 4 -1 9 118.023 2.48315 1 -5 1 11 273.968 7.11170 -2 5 -1 9 273.968 7.11170 1 -6 1 11 347.711 7.24149 -2 6 -1 9 347.711 7.24149 1 -7 1 11 893.210 31.7467 -2 7 -1 9 893.210 31.7467 1 -8 1 12 49.4235 2.42640 -2 8 -1 9 49.4235 2.42640 1 9 0 5 189.695 6.15114 -2 -9 0 9 189.695 6.15114 1 8 0 6 57.0998 3.12781 -2 -8 0 9 57.0998 3.12781 1 7 0 6 204.404 4.84104 -2 -7 0 9 204.404 4.84104 1 6 0 7 197.862 8.01385 -2 -6 0 9 197.862 8.01385 1 5 0 7 55.5461 1.54656 -2 -5 0 9 55.5461 1.54656 1 4 0 7 1858.84 39.4416 -2 -4 0 9 1858.84 39.4416 1 3 0 8 865.720 17.6718 -2 -3 0 9 865.720 17.6718 1 2 0 8 1230.05 21.1378 -2 -2 0 9 1230.05 21.1378 1 1 0 9 1936.71 39.9640 -2 -1 0 9 1936.71 39.9640 1 0 0 9 17.4512 0.61476 -2 0 0 9 17.4512 0.61476 1 -1 0 9 1508.03 27.6159 -2 1 0 9 1508.03 27.6159 1 -2 0 10 506.614 8.45369 -2 2 0 9 506.614 8.45369 1 -3 0 10 256.290 4.80484 -2 3 0 9 256.290 4.80484 1 -4 0 11 115.678 3.23286 -2 4 0 9 115.678 3.23286 1 -4 0 10 869.305 45.8852 -2 4 0 9 869.305 45.8852 1 -5 0 11 715.635 14.0093 -2 5 0 9 715.635 14.0093 1 -7 0 12 160.678 4.47352 -2 7 0 9 160.678 4.47352 1 -8 0 12 293.739 9.13103 -2 8 0 9 293.739 9.13103 1 9 -1 6 23.6133 3.31677 -2 -9 1 9 23.6133 3.31677 1 8 -1 6 109.648 3.62725 -2 -8 1 9 109.648 3.62725 1 7 -1 7 77.8767 8.08788 -2 -7 1 9 77.8767 8.08788 1 6 -1 7 79.9776 2.01785 -2 -6 1 9 79.9776 2.01785 1 5 -1 7 843.747 18.1707 -2 -5 1 9 843.747 18.1707 1 4 -1 8 179.490 4.15567 -2 -4 1 9 179.490 4.15567 1 3 -1 8 2014.94 35.1734 -2 -3 1 9 2014.94 35.1734 1 2 -1 9 786.680 16.0639 -2 -2 1 9 786.680 16.0639 1 1 -1 9 249.146 4.65709 -2 -1 1 9 249.146 4.65709 1 0 -1 9 1404.51 66.0232 -2 0 1 9 1404.51 66.0232 1 -1 -1 10 256.788 4.21052 -2 1 1 9 256.788 4.21052 1 -2 -1 10 441.443 7.91640 -2 2 1 9 441.443 7.91640 1 -3 -1 11 376.855 7.65309 -2 3 1 9 376.855 7.65309 1 -4 -1 11 845.330 15.6944 -2 4 1 9 845.330 15.6944 1 -5 -1 11 974.715 42.0853 -2 5 1 9 974.715 42.0853 1 -6 -1 12 597.418 13.3759 -2 6 1 9 597.418 13.3759 1 -7 -1 12 383.609 14.3074 -2 7 1 9 383.609 14.3074 1 -8 -1 13 70.2410 2.98918 -2 8 1 9 70.2410 2.98918 1 9 -2 6 57.1821 2.68967 -2 -9 2 9 57.1821 2.68967 1 8 -2 7 55.5791 4.06737 -2 -8 2 9 55.5791 4.06737 1 7 -2 7 174.281 4.81850 -2 -7 2 9 174.281 4.81850 1 6 -2 7 485.489 11.8164 -2 -6 2 9 485.489 11.8164 1 5 -2 8 95.5425 2.61168 -2 -5 2 9 95.5425 2.61168 1 4 -2 8 2011.26 35.1642 -2 -4 2 9 2011.26 35.1642 1 3 -2 9 14.4746 1.10086 -2 -3 2 9 14.4746 1.10086 1 2 -2 9 1118.08 18.3531 -2 -2 2 9 1118.08 18.3531 1 1 -2 9 1030.29 48.8545 -2 -1 2 9 1030.29 48.8545 1 0 -2 10 100.833 1.97779 -2 0 2 9 100.833 1.97779 1 -1 -2 10 338.816 7.06867 -2 1 2 9 338.816 7.06867 1 -2 -2 11 100.440 2.70093 -2 2 2 9 100.440 2.70093 1 -3 -2 11 949.416 18.0117 -2 3 2 9 949.416 18.0117 1 -5 -2 12 1212.19 22.3830 -2 5 2 9 1212.19 22.3830 1 -6 -2 12 115.786 4.69672 -2 6 2 9 115.786 4.69672 1 -7 -2 13 259.962 6.41836 -2 7 2 9 259.962 6.41836 1 -8 -2 13 89.9001 3.34873 -2 8 2 9 89.9001 3.34873 1 9 -3 7 4.95345 2.98443 -2 -9 3 9 4.95345 2.98443 1 8 -3 7 161.339 5.13962 -2 -8 3 9 161.339 5.13962 1 7 -3 7 317.622 9.78975 -2 -7 3 9 317.622 9.78975 1 6 -3 8 283.257 7.49015 -2 -6 3 9 283.257 7.49015 1 5 -3 8 1594.50 30.2392 -2 -5 3 9 1594.50 30.2392 1 4 -3 9 76.3099 1.97387 -2 -4 3 9 76.3099 1.97387 1 3 -3 9 1589.82 25.9883 -2 -3 3 9 1589.82 25.9883 1 2 -3 9 467.938 23.0321 -2 -2 3 9 467.938 23.0321 1 1 -3 10 6.67573 0.52614 -2 -1 3 9 6.67573 0.52614 1 0 -3 10 384.033 8.00789 -2 0 3 9 384.033 8.00789 1 -1 -3 11 322.014 6.55614 -2 1 3 9 322.014 6.55614 1 -2 -3 11 856.210 15.3724 -2 2 3 9 856.210 15.3724 1 -3 -3 12 50.8990 4.71381 -2 3 3 9 50.8990 4.71381 1 -4 -3 12 1393.36 25.5805 -2 4 3 9 1393.36 25.5805 1 -5 -3 12 53.2300 3.01808 -2 5 3 9 53.2300 3.01808 1 -6 -3 13 309.790 7.62645 -2 6 3 9 309.790 7.62645 1 -7 -3 13 123.352 3.81653 -2 7 3 9 123.352 3.81653 1 9 -4 7 95.1312 3.45478 -2 -9 4 9 95.1312 3.45478 1 8 -4 7 109.193 4.64769 -2 -8 4 9 109.193 4.64769 1 7 -4 8 575.672 14.3700 -2 -7 4 9 575.672 14.3700 1 6 -4 8 688.472 16.8827 -2 -6 4 9 688.472 16.8827 1 5 -4 9 288.163 7.24126 -2 -5 4 9 288.163 7.24126 1 4 -4 9 714.624 11.4773 -2 -4 4 9 714.624 11.4773 1 -3 4 9 4.66732 0.55780 1 2 -4 10 89.1558 1.84725 -2 -2 4 9 89.1558 1.84725 1 1 -4 10 401.616 7.46552 -2 -1 4 9 401.616 7.46552 1 0 -4 11 368.346 6.31527 -2 0 4 9 368.346 6.31527 1 -1 -4 11 646.523 12.4839 -2 1 4 9 646.523 12.4839 1 -2 -4 12 707.246 23.8884 -2 2 4 9 707.246 23.8884 1 -3 -4 12 962.403 20.5753 -2 3 4 9 962.403 20.5753 1 -4 -4 12 419.600 14.2261 -2 4 4 9 419.600 14.2261 1 -5 -4 13 392.834 9.26131 -2 5 4 9 392.834 9.26131 1 -6 -4 13 27.3228 1.96449 -2 6 4 9 27.3228 1.96449 1 -7 -4 14 33.8168 3.52401 -2 7 4 9 33.8168 3.52401 1 9 -5 7 18.9925 4.08923 -2 -9 5 9 18.9925 4.08923 1 8 -5 8 542.840 11.5332 -2 -8 5 9 542.840 11.5332 1 7 -5 8 77.1521 2.71799 -2 -7 5 9 77.1521 2.71799 1 6 -5 9 771.709 17.3724 -2 -6 5 9 771.709 17.3724 1 5 -5 9 302.558 6.10183 -2 -5 5 9 302.558 6.10183 1 4 -5 10 116.253 4.85772 -2 -4 5 9 116.253 4.85772 1 3 -5 10 109.888 2.33295 -2 -3 5 9 109.888 2.33295 1 2 -5 10 263.889 5.90476 -2 -2 5 9 263.889 5.90476 1 1 -5 11 217.708 3.93030 -2 -1 5 9 217.708 3.93030 1 0 -5 11 357.482 6.16524 -2 0 5 9 357.482 6.16524 1 -1 -5 12 1550.28 50.9311 -2 1 5 9 1550.28 50.9311 1 -1 -5 11 1648.44 89.3661 -2 1 5 9 1648.44 89.3661 1 -2 -5 12 385.063 8.65326 -2 2 5 9 385.063 8.65326 1 -3 -5 12 738.448 34.9792 -2 3 5 9 738.448 34.9792 1 -4 -5 13 562.820 13.9949 -2 4 5 9 562.820 13.9949 1 -5 -5 13 96.3996 2.97472 -2 5 5 9 96.3996 2.97472 1 -6 -5 14 275.103 15.5463 -2 -6 -5 13 275.103 15.5463 -2 6 5 9 275.103 15.5463 1 -6 -5 14 129.271 5.44939 -2 6 5 9 129.271 5.44939 1 -7 -5 14 15.4786 2.05869 -2 7 5 9 15.4786 2.05869 1 9 -6 8 269.856 6.41000 -2 -9 6 9 269.856 6.41000 1 8 -6 8 70.2957 2.80040 -2 -8 6 9 70.2957 2.80040 1 7 -6 9 894.990 18.2658 -2 -7 6 9 894.990 18.2658 1 6 -6 9 172.296 4.26493 -2 -6 6 9 172.296 4.26493 1 5 -6 10 557.103 17.7749 -2 -5 6 9 557.103 17.7749 1 4 -6 10 197.369 3.85280 -2 -4 6 9 197.369 3.85280 1 3 -6 10 88.9942 2.46108 -2 -3 6 9 88.9942 2.46108 1 2 -6 11 86.2805 2.24038 -2 -2 6 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1 -4 8 17 21.1930 2.29476 -2 4 -8 19 21.1930 2.29476 1 3 7 15 438.505 20.5932 -2 -3 -7 19 438.505 20.5932 1 2 7 15 7.45759 2.71139 -2 -2 -7 19 7.45759 2.71139 1 0 7 16 127.337 4.46572 -2 0 -7 19 127.337 4.46572 1 -2 7 17 110.475 5.28948 -2 2 -7 19 110.475 5.28948 1 -3 7 17 31.2835 3.35402 -2 3 -7 19 31.2835 3.35402 1 -4 7 18 86.8801 7.78183 -2 4 -7 19 86.8801 7.78183 1 -4 -6 19 137.335 6.06512 1 3 6 15 146.658 5.43045 -2 -3 -6 19 146.658 5.43045 1 1 6 16 45.8406 2.55371 -2 -1 -6 19 45.8406 2.55371 1 -1 6 17 195.826 6.15537 -2 1 -6 19 195.826 6.15537 1 -2 6 17 21.0838 2.93733 -2 2 -6 19 21.0838 2.93733 1 -3 6 18 173.380 10.7406 -2 3 -6 19 173.380 10.7406 1 -4 6 18 197.172 5.85461 -2 4 -6 19 197.172 5.85461 1 4 5 15 169.863 6.08354 -2 -4 -5 19 169.863 6.08354 1 2 5 16 106.194 3.52466 -2 -2 -5 19 106.194 3.52466 1 0 5 17 167.616 5.42698 -2 0 -5 19 167.616 5.42698 1 -1 5 17 1.34073 2.04936 -2 1 -5 19 1.34073 2.04936 1 -2 5 18 202.529 7.79219 -2 2 -5 19 202.529 7.79219 1 -3 5 18 210.186 6.96557 -2 3 -5 19 210.186 6.96557 1 5 4 15 422.471 15.3992 -2 -5 -4 19 422.471 15.3992 1 3 4 16 277.951 7.17849 -2 -3 -4 19 277.951 7.17849 1 1 4 17 112.050 3.68875 -2 -1 -4 19 112.050 3.68875 1 0 4 17 52.9584 2.62385 -2 0 -4 19 52.9584 2.62385 1 -1 4 18 279.696 10.2066 -2 1 -4 19 279.696 10.2066 1 -2 4 18 111.330 3.62700 -2 2 -4 19 111.330 3.62700 1 -4 4 19 374.065 9.76455 -2 4 -4 19 374.065 9.76455 1 5 3 16 98.8569 8.05280 -2 -5 -3 19 98.8569 8.05280 1 4 3 16 406.292 11.5938 -2 -4 -3 19 406.292 11.5938 1 2 3 17 186.334 5.23519 -2 -2 -3 19 186.334 5.23519 1 1 3 17 145.822 4.43825 -2 -1 -3 19 145.822 4.43825 1 0 3 18 328.421 8.17930 -2 0 -3 19 328.421 8.17930 1 -1 3 18 106.540 3.21533 -2 1 -3 19 106.540 3.21533 1 -2 3 19 208.375 13.0972 -2 2 -3 19 208.375 13.0972 1 -3 3 19 423.302 10.5265 -2 3 -3 19 423.302 10.5265 1 -4 3 19 81.0511 5.25646 -2 4 -3 19 81.0511 5.25646 1 5 2 16 437.866 12.4483 -2 -5 -2 19 437.866 12.4483 1 3 2 17 190.717 5.38786 -2 -3 -2 19 190.717 5.38786 1 2 2 17 105.795 3.74851 -2 -2 -2 19 105.795 3.74851 1 1 2 18 216.322 5.88300 -2 -1 -2 19 216.322 5.88300 1 0 2 18 150.252 4.38986 -2 0 -2 19 150.252 4.38986 1 -2 2 19 144.500 4.44494 -2 2 -2 19 144.500 4.44494 1 -3 2 19 278.745 10.9828 -2 3 -2 19 278.745 10.9828 1 -4 2 20 486.826 12.0997 -2 4 -2 19 486.826 12.0997 1 4 1 17 284.864 7.43334 -2 -4 -1 19 284.864 7.43334 1 3 1 17 100.071 3.72073 -2 -3 -1 19 100.071 3.72073 1 2 1 18 57.0550 3.13079 -2 -2 -1 19 57.0550 3.13079 1 1 1 18 238.134 6.24634 -2 -1 -1 19 238.134 6.24634 1 0 1 19 506.694 23.8898 -2 0 -1 19 506.694 23.8898 1 -1 1 19 186.265 5.26843 -2 1 -1 19 186.265 5.26843 1 -2 1 19 241.637 13.2407 -2 2 -1 19 241.637 13.2407 1 -3 1 20 624.533 15.0138 -2 3 -1 19 624.533 15.0138 1 -4 1 20 86.5460 3.79826 -2 4 -1 19 86.5460 3.79826 1 5 0 17 267.436 8.35191 -2 -5 0 19 267.436 8.35191 1 4 0 17 88.1159 4.34309 -2 -4 0 19 88.1159 4.34309 1 3 0 18 46.4280 3.01078 -2 -3 0 19 46.4280 3.01078 1 2 0 18 127.797 4.07862 -2 -2 0 19 127.797 4.07862 1 0 0 19 165.792 4.81074 -2 0 0 19 165.792 4.81074 1 -1 0 19 578.382 26.9274 -2 1 0 19 578.382 26.9274 1 -2 0 20 426.454 10.6556 -2 2 0 19 426.454 10.6556 1 -3 0 20 166.858 5.31166 -2 3 0 19 166.858 5.31166 1 4 0 19 165.293 7.47094 1 5 -1 17 12.9698 6.17247 -2 -5 1 19 12.9698 6.17247 1 5 -1 18 142.759 10.7679 -2 5 -1 17 142.759 10.7679 -2 -5 1 19 142.759 10.7679 1 4 -1 18 61.1247 4.31738 -2 -4 1 19 61.1247 4.31738 1 3 -1 18 151.747 4.66659 -2 -3 1 19 151.747 4.66659 1 2 -1 19 229.220 12.6023 -2 -2 1 19 229.220 12.6023 1 1 -1 19 152.207 5.26531 -2 -1 1 19 152.207 5.26531 1 0 -1 19 603.190 27.8582 -2 0 1 19 603.190 27.8582 1 -1 -1 20 189.212 5.55851 -2 1 1 19 189.212 5.55851 1 -2 -1 20 396.427 10.0882 -2 2 1 19 396.427 10.0882 1 -3 -1 21 271.647 8.98208 -2 3 1 19 271.647 8.98208 1 5 -2 18 162.631 6.08806 -2 -5 2 19 162.631 6.08806 1 4 -2 18 144.156 5.45745 -2 -4 2 19 144.156 5.45745 1 3 -2 19 409.889 20.0414 -2 -3 2 19 409.889 20.0414 1 2 -2 19 109.483 3.62052 -2 -2 2 19 109.483 3.62052 1 1 -2 19 777.785 35.0736 -2 -1 2 19 777.785 35.0736 1 0 -2 20 30.6703 2.51259 -2 0 2 19 30.6703 2.51259 1 -1 -2 20 587.260 14.1714 -2 1 2 19 587.260 14.1714 1 -2 -2 21 149.668 5.06533 -2 2 2 19 149.668 5.06533 1 -3 -2 21 152.941 4.58761 -2 3 2 19 152.941 4.58761 1 5 -3 18 46.6722 3.65684 -2 -5 3 19 46.6722 3.65684 1 3 -3 19 328.982 9.67042 -2 -3 3 19 328.982 9.67042 1 1 -3 20 195.420 6.54800 -2 -1 3 19 195.420 6.54800 1 0 -3 20 958.043 25.4667 -2 0 3 19 958.043 25.4667 1 -1 -3 21 43.3211 3.12039 -2 1 3 19 43.3211 3.12039 1 -2 -3 21 401.691 10.2477 -2 2 3 19 401.691 10.2477 1 4 -4 19 334.445 9.94954 -2 -4 4 19 334.445 9.94954 1 2 -4 20 588.387 20.2479 -2 -2 4 19 588.387 20.2479 1 1 -4 20 351.001 17.5984 -2 -1 4 19 351.001 17.5984 1 0 -4 21 110.979 6.23331 -2 0 4 19 110.979 6.23331 1 -1 -4 21 432.778 10.9077 -2 1 4 19 432.778 10.9077 1 2 4 19 7.64536 2.99198 1 3 -5 20 621.493 21.3784 -2 -3 5 19 621.493 21.3784 1 2 -5 20 98.6565 8.98399 -2 -2 5 19 98.6565 8.98399 1 1 -5 21 335.515 10.4025 -2 -1 5 19 335.515 10.4025 1 0 -5 21 371.848 11.2873 -2 0 5 19 371.848 11.2873 1 3 -6 20 8.17437 5.49206 -2 -3 6 19 8.17437 5.49206 1 2 -6 21 460.844 16.6013 -2 -2 6 19 460.844 16.6013 1 1 -6 21 176.138 6.55589 -2 -1 6 19 176.138 6.55589 1 0 9 16 289.173 15.1919 -2 0 -9 20 289.173 15.1919 1 2 -9 20 58.7907 5.63673 1 1 8 16 164.970 6.89253 -2 -1 -8 20 164.970 6.89253 1 -1 8 17 317.939 9.10172 -2 1 -8 20 317.939 9.10172 1 -2 8 17 269.986 13.6208 -2 2 -8 20 269.986 13.6208 1 3 -8 20 8.10512 1.93306 1 2 7 16 138.453 6.22885 -2 -2 -7 20 138.453 6.22885 1 0 7 17 314.973 8.96239 -2 0 -7 20 314.973 8.96239 1 -2 7 18 260.263 9.61313 -2 2 -7 20 260.263 9.61313 1 -3 7 18 565.324 18.4041 -2 3 -7 20 565.324 18.4041 1 3 6 16 123.265 5.91591 -2 -3 -6 20 123.265 5.91591 1 1 6 17 262.952 7.66686 -2 -1 -6 20 262.952 7.66686 1 -1 6 18 252.396 7.53778 -2 1 -6 20 252.396 7.53778 1 -2 6 18 511.192 16.7386 -2 2 -6 20 511.192 16.7386 1 -3 6 19 25.5263 5.93946 -2 3 -6 20 25.5263 5.93946 1 2 5 17 142.623 4.32961 -2 -2 -5 20 142.623 4.32961 1 0 5 18 296.950 8.53357 -2 0 -5 20 296.950 8.53357 1 -1 5 18 372.018 10.3254 -2 1 -5 20 372.018 10.3254 1 -2 5 19 86.9664 4.83265 -2 2 -5 20 86.9664 4.83265 1 -3 5 19 699.761 16.9114 -2 3 -5 20 699.761 16.9114 1 3 4 17 45.9844 2.89854 -2 -3 -4 20 45.9844 2.89854 1 1 4 18 478.289 11.3906 -2 -1 -4 20 478.289 11.3906 1 0 4 18 113.919 4.46501 -2 0 -4 20 113.919 4.46501 1 -1 4 19 355.393 17.9396 -2 1 -4 20 355.393 17.9396 1 -2 4 19 637.216 15.4035 -2 2 -4 20 637.216 15.4035 1 4 -4 20 659.237 18.5805 1 4 3 17 110.992 4.50923 -2 -4 -3 20 110.992 4.50923 1 2 3 18 265.924 6.99469 -2 -2 -3 20 265.924 6.99469 1 1 3 18 168.647 5.61983 -2 -1 -3 20 168.647 5.61983 1 0 3 19 981.398 25.4542 -2 0 -3 20 981.398 25.4542 1 -1 3 19 296.932 7.54508 -2 1 -3 20 296.932 7.54508 1 -3 3 20 633.691 17.1888 -2 3 -3 20 633.691 17.1888 1 4 2 17 177.809 10.7659 -2 -4 -2 20 177.809 10.7659 1 3 2 18 55.6835 2.82249 -2 -3 -2 20 55.6835 2.82249 1 2 2 18 446.928 10.8080 -2 -2 -2 20 446.928 10.8080 1 1 2 19 580.993 15.9958 -2 -1 -2 20 580.993 15.9958 1 0 2 19 52.0454 2.66481 -2 0 -2 20 52.0454 2.66481 1 -2 2 20 602.179 14.4214 -2 2 -2 20 602.179 14.4214 1 -3 2 20 48.2030 6.49008 -2 3 -2 20 48.2030 6.49008 1 4 1 18 29.0860 2.46233 -2 -4 -1 20 29.0860 2.46233 1 3 1 18 435.916 14.7790 -2 -3 -1 20 435.916 14.7790 1 2 1 19 408.464 19.7591 -2 -2 -1 20 408.464 19.7591 1 1 1 19 126.354 4.11108 -2 -1 -1 20 126.354 4.11108 1 -1 1 20 140.770 4.42650 -2 1 -1 20 140.770 4.42650 1 -2 1 20 542.719 25.8842 -2 2 -1 20 542.719 25.8842 1 -3 1 21 327.958 8.71002 -2 3 -1 20 327.958 8.71002 1 -5 0 20 21.3950 5.33284 1 4 0 18 399.095 11.6418 -2 -4 0 20 399.095 11.6418 1 3 0 19 169.223 5.73640 -2 -3 0 20 169.223 5.73640 1 2 0 19 345.065 8.64793 -2 -2 0 20 345.065 8.64793 1 1 0 20 740.888 33.7266 -2 -1 0 20 740.888 33.7266 1 0 0 20 2.82227 1.86084 -2 0 0 20 2.82227 1.86084 1 -1 0 20 748.433 34.2781 -2 1 0 20 748.433 34.2781 1 -2 0 21 176.113 5.42881 -2 2 0 20 176.113 5.42881 1 -3 0 21 35.1603 2.95905 -2 3 0 20 35.1603 2.95905 1 4 -1 19 94.8412 5.32026 -2 -4 1 20 94.8412 5.32026 1 3 -1 19 550.064 15.1364 -2 -3 1 20 550.064 15.1364 1 2 -1 20 532.468 25.0278 -2 -2 1 20 532.468 25.0278 1 1 -1 20 159.028 5.55008 -2 -1 1 20 159.028 5.55008 1 0 -1 20 857.480 38.6794 -2 0 1 20 857.480 38.6794 1 -1 -1 21 39.2628 2.73843 -2 1 1 20 39.2628 2.73843 1 -2 -1 21 220.842 6.43188 -2 2 1 20 220.842 6.43188 1 4 -2 19 519.929 14.5737 -2 -4 2 20 519.929 14.5737 1 3 -2 20 53.7379 6.58587 -2 -3 2 20 53.7379 6.58587 1 2 -2 20 502.258 17.5401 -2 -2 2 20 502.258 17.5401 1 1 -2 20 408.915 19.8092 -2 -1 2 20 408.915 19.8092 1 0 -2 21 31.3198 2.58362 -2 0 2 20 31.3198 2.58362 1 -1 -2 21 377.025 11.1775 -2 1 2 20 377.025 11.1775 1 2 2 20 55.1975 3.93659 1 3 -3 20 633.773 21.7883 -2 -3 3 20 633.773 21.7883 1 1 -3 21 368.375 13.5941 -2 -1 3 20 368.375 13.5941 1 0 -3 21 280.850 11.0640 -2 0 3 20 280.850 11.0640 1 -1 -3 22 97.6350 7.50477 -2 1 3 20 97.6350 7.50477 1 2 -4 21 384.587 14.0746 -2 -2 4 20 384.587 14.0746 1 1 -4 21 265.895 14.2648 -2 -1 4 20 265.895 14.2648 1 -1 5 20 8.33729 4.07171 1 0 7 18 245.859 8.91177 -2 0 -7 21 245.859 8.91177 1 1 6 18 240.064 7.21240 -2 -1 -6 21 240.064 7.21240 1 -1 6 19 223.577 7.00425 -2 1 -6 21 223.577 7.00425 1 -2 6 19 465.462 15.5162 -2 2 -6 21 465.462 15.5162 1 2 5 18 289.316 7.46054 -2 -2 -5 21 289.316 7.46054 1 0 5 19 444.948 12.1147 -2 0 -5 21 444.948 12.1147 1 -1 5 19 302.023 8.79002 -2 1 -5 21 302.023 8.79002 1 2 -5 21 130.812 7.69377 1 3 4 18 180.933 7.80224 -2 -3 -4 21 180.933 7.80224 1 1 4 19 572.857 13.4445 -2 -1 -4 21 572.857 13.4445 1 0 4 19 139.316 5.15491 -2 0 -4 21 139.316 5.15491 1 -1 4 20 375.712 18.9336 -2 1 -4 21 375.712 18.9336 1 -2 4 20 339.025 8.90807 -2 2 -4 21 339.025 8.90807 1 2 3 19 470.274 11.3298 -2 -2 -3 21 470.274 11.3298 1 1 3 19 42.3009 3.76947 -2 -1 -3 21 42.3009 3.76947 1 0 3 20 388.017 13.7001 -2 0 -3 21 388.017 13.7001 1 -1 3 20 269.771 8.37674 -2 1 -3 21 269.771 8.37674 1 3 2 19 191.208 5.58819 -2 -3 -2 21 191.208 5.58819 1 2 2 19 189.684 5.63376 -2 -2 -2 21 189.684 5.63376 1 1 2 20 498.447 16.6661 -2 -1 -2 21 498.447 16.6661 1 0 2 20 17.6291 2.71690 -2 0 -2 21 17.6291 2.71690 1 -2 2 21 112.990 3.99309 -2 2 -2 21 112.990 3.99309 1 3 1 19 355.285 12.6399 -2 -3 -1 21 355.285 12.6399 1 2 1 20 288.247 15.0345 -2 -2 -1 21 288.247 15.0345 1 1 1 20 48.7744 2.78440 -2 -1 -1 21 48.7744 2.78440 1 -1 1 21 37.8256 2.73016 -2 1 -1 21 37.8256 2.73016 1 -2 1 21 41.6093 6.17917 -2 2 -1 21 41.6093 6.17917 1 3 0 20 55.9710 3.49529 -2 -3 0 21 55.9710 3.49529 1 2 0 20 244.774 6.67660 -2 -2 0 21 244.774 6.67660 1 1 0 21 105.706 7.71914 -2 -1 0 21 105.706 7.71914 1 0 0 21 3.29442 1.89357 -2 0 0 21 3.29442 1.89357 1 -1 0 21 70.0157 6.74983 -2 1 0 21 70.0157 6.74983 1 2 0 21 10.1811 3.98180 1 3 -1 20 455.063 12.9443 -2 -3 1 21 455.063 12.9443 1 2 -1 21 71.3685 4.73556 -2 -2 1 21 71.3685 4.73556 1 1 -1 21 55.5994 3.20769 -2 -1 1 21 55.5994 3.20769 1 0 -1 21 149.940 9.46767 -2 0 1 21 149.940 9.46767 1 -1 -1 22 39.8280 4.09285 -2 1 1 21 39.8280 4.09285 1 -3 2 21 3.51769 3.24071 1 2 -2 21 154.752 7.07764 -2 -2 2 21 154.752 7.07764 1 1 -2 21 212.479 11.8805 -2 -1 2 21 212.479 11.8805 1 0 -2 22 28.7716 3.65897 -2 0 2 21 28.7716 3.65897 1 -1 3 21 5.79305 2.42247 1 0 -3 22 107.137 5.15901 1 -1 -2 22 104.055 5.17535 1 0 2 21 24.6715 3.58019 -2 0 -2 22 24.6715 3.58019 1 1 1 21 28.3135 5.70211 -2 -1 -1 22 28.3135 5.70211 1 0 -1 22 10.0797 3.22890 1 0 0 0 0.00 0.00 0 ; _shelx_hkl_checksum 67747 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,-y,-z 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 0.0182(2) 0.0157(2) 0.0117(2) -0.0002(2) 0.0007(2) 0.0071(2) Sn2 0.0140(2) 0.0170(2) 0.0123(2) 0.0004(2) 0.0013(2) 0.0051(2) O1 0.039(3) 0.024(3) 0.011(2) 0.002(2) 0.008(2) 0.016(2) O2 0.028(3) 0.020(3) 0.020(2) 0.007(2) 0.0058(19) 0.007(2) O3 0.024(3) 0.015(2) 0.025(3) -0.003(2) 0.005(2) 0.009(2) O4 0.023(3) 0.019(3) 0.013(2) 0.0028(19) -0.0031(18) 0.000(2) O5W 0.026(3) 0.023(3) 0.016(2) -0.004(2) -0.0044(19) 0.007(2) N1 0.016(3) 0.020(3) 0.013(3) 0.000(2) -0.001(2) 0.008(2) N2 0.010(3) 0.012(3) 0.015(3) -0.003(2) 0.002(2) 0.003(2) C1 0.010(3) 0.018(3) 0.013(3) 0.000(3) -0.002(2) 0.003(3) O1M 0.022(3) 0.038(3) 0.057(4) 0.026(3) 0.002(3) 0.003(2) C2 0.013(3) 0.012(3) 0.015(3) 0.000(2) 0.004(2) 0.002(2) C3 0.013(3) 0.013(3) 0.022(3) 0.004(3) 0.000(3) 0.002(2) C4 0.011(3) 0.025(4) 0.013(3) 0.009(3) 0.007(2) 0.001(3) C5 0.015(3) 0.024(3) 0.005(3) -0.001(3) 0.002(2) 0.005(3) C6 0.006(3) 0.018(3) 0.015(3) -0.002(3) 0.003(2) 0.000(2) C7 0.006(3) 0.016(3) 0.017(3) -0.004(3) 0.002(2) 0.000(2) C8 0.018(3) 0.019(3) 0.012(3) -0.002(3) 0.000(3) 0.003(3) C9 0.016(3) 0.019(4) 0.019(3) 0.001(3) 0.002(3) 0.005(3) C10 0.012(3) 0.014(3) 0.021(3) -0.002(3) -0.001(3) -0.002(3) C11 0.009(3) 0.015(3) 0.016(3) -0.001(3) -0.004(2) 0.000(2) C12 0.003(3) 0.011(3) 0.007(3) 0.002(2) 0.002(2) 0.002(2) C13 0.013(3) 0.022(4) 0.021(3) -0.011(3) 0.000(3) 0.004(3) C14 0.017(3) 0.024(3) 0.013(3) 0.003(3) 0.001(2) 0.004(3) C15 0.013(3) 0.018(3) 0.017(3) 0.002(3) 0.000(2) 0.003(3) C16 0.005(3) 0.013(3) 0.022(3) -0.006(3) -0.005(2) -0.002(2) C17 0.010(3) 0.017(3) 0.018(3) 0.007(3) 0.004(2) 0.004(3) C18 0.016(3) 0.035(4) 0.015(3) 0.003(3) -0.005(3) 0.007(3) C19 0.023(4) 0.033(4) 0.019(4) 0.000(3) 0.000(3) 0.011(3) C20 0.055(5) 0.025(4) 0.022(4) 0.008(3) 0.012(3) 0.023(4) C21 0.026(4) 0.018(4) 0.018(3) 0.001(3) -0.009(3) 0.003(3) C22 0.022(4) 0.027(4) 0.023(4) -0.003(3) 0.006(3) -0.004(3) C23 0.020(3) 0.033(4) 0.033(4) -0.008(3) -0.006(3) 0.013(3) C1M 0.040(5) 0.039(5) 0.038(5) 0.003(4) 0.000(4) 0.018(4) loop_ _atom_site_label _atom_site_type_symbol _atom_site_thermal_displace_type _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Sn1 Sn Uani 0.66148(6) 0.73838(4) 0.46044(3) 1.000 0.0151(1) d . . . Sn2 Sn Uani 0.77137(6) 0.82841(4) 0.71588(3) 1.000 0.0146(1) d . . . O1 O Uani 0.6555(7) 0.7668(4) 0.3212(3) 1.000 0.0232(16) d . . . O2 O Uani 0.6734(7) 0.5964(4) 0.2537(3) 1.000 0.0223(16) d . . . O3 O Uani 0.8976(7) 0.1069(4) 0.0162(3) 1.000 0.0212(16) d . . . O4 O Uani 0.6570(7) 0.7191(4) 0.5960(3) 1.000 0.0199(16) d . . . O5W O Uani 0.8976(7) 0.9518(4) 0.8517(3) 1.000 0.0227(16) d . . . N1 N Uani 0.7047(7) 0.5747(5) 0.0903(3) 1.000 0.0161(17) d . . . N2 N Uani 0.7386(7) 0.5171(5) 0.0187(3) 1.000 0.0129(17) d . . . C1 C Uani 0.6523(8) 0.7436(6) 0.1706(4) 1.000 0.0143(17) d . . . O1M O Uani 0.6660(7) 0.4217(5) 0.3473(4) 1.000 0.0387(19) d . . . C2 C Uani 0.6205(8) 0.8522(5) 0.1720(4) 1.000 0.0139(17) d . . . C3 C Uani 0.6159(8) 0.9002(6) 0.0983(4) 1.000 0.0164(17) d . . . C4 C Uani 0.6428(8) 0.8405(6) 0.0204(4) 1.000 0.0166(19) d . . . C5 C Uani 0.6711(8) 0.7332(6) 0.0169(4) 1.000 0.0152(17) d . . . C6 C Uani 0.6760(8) 0.6840(6) 0.0919(4) 1.000 0.0142(17) d . . . C7 C Uani 0.7707(8) 0.4168(6) 0.0212(4) 1.000 0.0144(17) d . . . C8 C Uani 0.7712(9) 0.3610(6) 0.0965(4) 1.000 0.0174(17) d . . . C9 C Uani 0.8093(8) 0.2585(5) 0.0944(4) 1.000 0.0183(19) d . . . C10 C Uani 0.8529(9) 0.1956(6) 0.0170(4) 1.000 0.0176(17) d . . . C11 C Uani 0.8431(8) 0.2487(6) -0.0626(4) 1.000 0.0147(17) d . . . C12 C Uani 0.8733(7) 0.1876(5) -0.1362(3) 1.000 0.0069(17) d . . . C13 C Uani 0.8721(9) 0.2331(6) -0.2066(4) 1.000 0.0205(19) d . . . C14 C Uani 0.8411(9) 0.3402(6) -0.2103(4) 1.000 0.0185(17) d . . . C15 C Uani 0.8062(9) 0.4029(6) -0.1365(4) 1.000 0.0165(17) d . . . C16 C Uani 0.8064(8) 0.3560(5) -0.0599(4) 1.000 0.0155(17) d . . . C17 C Uani 0.6593(8) 0.6982(6) 0.2540(4) 1.000 0.0145(17) d . . . C18 C Uani 0.3975(9) 0.6048(7) 0.4306(4) 1.000 0.0225(19) d . . . C19 C Uani 0.9232(10) 0.7058(7) 0.4515(5) 1.000 0.025(2) d . . . C20 C Uani 0.6695(13) 0.9178(7) 0.4890(5) 1.000 0.031(3) d . . . C21 C Uani 0.7542(10) 0.6832(6) 0.7810(4) 1.000 0.022(2) d . . . C22 C Uani 1.0286(10) 0.9165(7) 0.6711(5) 1.000 0.027(2) d . . . C23 C Uani 0.5557(10) 0.9073(7) 0.7275(5) 1.000 0.029(2) d . . . C1M C Uani 0.8371(12) 0.3999(8) 0.3509(6) 1.000 0.038(3) d . . . H1 H Uiso 0.70011 0.54381 0.13770 1.000 0.0190 c RU . . H2A H Uiso 0.60172 0.89331 0.22473 1.000 0.0170 c RU . . H3A H Uiso 0.59455 0.97392 0.10047 1.000 0.0200 c RU . . H4A H Uiso 0.64152 0.87416 -0.03034 1.000 0.0200 c RU . . H4O H Uiso 0.55479 0.67003 0.60224 1.000 0.0300 c RU . . H5A H Uiso 0.68740 0.69225 -0.03631 1.000 0.0180 c RU . . H8A H Uiso 0.74387 0.39772 0.14915 1.000 0.0210 c RU . . H9A H Uiso 0.80740 0.22598 0.14576 1.000 0.0220 c RU . . H12A H Uiso 0.89465 0.11415 -0.13662 1.000 0.0080 c RU . . H13A H Uiso 0.89358 0.19060 -0.25814 1.000 0.0240 c RU . . H14A H Uiso 0.84389 0.36979 -0.26291 1.000 0.0220 c RU . . H15A H Uiso 0.78283 0.47554 -0.13758 1.000 0.0200 c RU . . H18A H Uiso 0.38619 0.54721 0.46956 1.000 0.0340 c RU . . H18B H Uiso 0.38827 0.56568 0.37135 1.000 0.0340 c RU . . H18C H Uiso 0.29704 0.64021 0.43736 1.000 0.0340 c RU . . H19A H Uiso 0.92863 0.64523 0.48588 1.000 0.0380 c RU . . H19B H Uiso 1.02483 0.77819 0.47306 1.000 0.0380 c RU . . H19C H Uiso 0.93644 0.67891 0.39150 1.000 0.0380 c RU . . H20A H Uiso 0.57877 0.92491 0.53008 1.000 0.0470 c RU . . H20B H Uiso 0.63834 0.94458 0.43622 1.000 0.0470 c RU . . H20C H Uiso 0.79503 0.96602 0.51388 1.000 0.0470 c RU . . H21A H Uiso 0.80189 0.62680 0.74639 1.000 0.0330 c RU . . H21B H Uiso 0.62372 0.64521 0.79010 1.000 0.0330 c RU . . H21C H Uiso 0.82912 0.71100 0.83657 1.000 0.0330 c RU . . H22A H Uiso 1.03270 0.88139 0.61192 1.000 0.0400 c RU . . H22B H Uiso 1.13205 0.90930 0.70753 1.000 0.0400 c RU . . H22C H Uiso 1.03978 0.99966 0.67327 1.000 0.0400 c RU . . H23A H Uiso 0.48178 0.89194 0.67209 1.000 0.0430 c RU . . H23B H Uiso 0.61091 0.99210 0.74554 1.000 0.0430 c RU . . H23C H Uiso 0.47473 0.87413 0.77038 1.000 0.0430 c RU . . H1M1 H Uiso 0.93002 0.46527 0.38802 1.000 0.0570 c RU . . H1M H Uiso 0.67967 0.48722 0.33191 1.000 0.0580 c RU . . H1M2 H Uiso 0.87784 0.39200 0.29313 1.000 0.0570 c RU . . H1M3 H Uiso 0.82370 0.32721 0.37416 1.000 0.0570 c RU . . 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' N N 0.0061 0.0033 ' 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 O1 Sn1 O4 176.28(19) O1 Sn1 C18 89.1(2) O1 Sn1 C19 90.3(3) O1 Sn1 C20 85.1(2) O4 Sn1 C18 90.7(2) O4 Sn1 C19 92.9(3) O4 Sn1 C20 91.8(2) C18 Sn1 C19 123.7(3) C18 Sn1 C20 119.2(3) C19 Sn1 C20 116.8(3) O4 Sn2 O5W 179.5(2) O4 Sn2 C21 93.3(2) O4 Sn2 C22 95.0(3) O4 Sn2 C23 95.9(3) O5W Sn2 C21 86.7(2) O5W Sn2 C22 85.5(2) O5W Sn2 C23 83.6(2) C21 Sn2 C22 119.3(3) C21 Sn2 C23 117.8(3) C22 Sn2 C23 120.9(3) Sn1 O1 C17 129.8(4) Sn1 O4 Sn2 136.4(2) N2 N1 C6 121.1(5) N1 N2 C7 118.7(5) Sn1 O4 H4O 108.00 Sn2 O4 H4O 110.00 C6 C1 C17 123.8(6) C6 N1 H1 119.00 N2 N1 H1 119.00 C2 C1 C6 118.3(6) C2 C1 C17 118.0(6) C1 C2 C3 121.2(6) C2 C3 C4 119.9(6) C3 C4 C5 120.2(6) C4 C5 C6 120.1(6) N1 C6 C1 118.2(6) N1 C6 C5 121.3(6) C1 C6 C5 120.4(6) N2 C7 C8 125.7(6) N2 C7 C16 116.6(5) C8 C7 C16 117.7(6) C7 C8 C9 122.2(6) C8 C9 C10 123.0(6) O3 C10 C9 123.0(6) O3 C10 C11 121.5(6) C9 C10 C11 115.5(6) C12 C11 C16 122.6(6) C10 C11 C12 116.2(6) C10 C11 C16 121.2(6) C11 C12 C13 118.0(6) C12 C13 C14 123.8(6) C13 C14 C15 119.3(6) C14 C15 C16 118.1(6) C7 C16 C11 120.2(6) C7 C16 C15 121.6(6) C11 C16 C15 118.2(6) O1 C17 C1 116.8(6) O2 C17 C1 119.3(6) O1 C17 O2 123.9(6) C1M O1M H1M 109.00 C3 C2 H2A 119.00 C1 C2 H2A 119.00 C2 C3 H3A 120.00 C4 C3 H3A 120.00 C5 C4 H4A 120.00 C3 C4 H4A 120.00 C4 C5 H5A 120.00 C6 C5 H5A 120.00 C7 C8 H8A 119.00 C9 C8 H8A 119.00 C10 C9 H9A 118.00 C8 C9 H9A 118.00 C13 C12 H12A 121.00 C11 C12 H12A 121.00 C12 C13 H13A 118.00 C14 C13 H13A 118.00 C13 C14 H14A 120.00 C15 C14 H14A 120.00 C16 C15 H15A 121.00 C14 C15 H15A 121.00 Sn1 C18 H18A 109.00 Sn1 C18 H18B 109.00 H18A C18 H18B 109.00 H18A C18 H18C 109.00 Sn1 C18 H18C 109.00 H18B C18 H18C 110.00 Sn1 C19 H19B 110.00 Sn1 C19 H19C 110.00 H19A C19 H19B 109.00 H19A C19 H19C 109.00 H19B C19 H19C 109.00 Sn1 C19 H19A 109.00 Sn1 C20 H20A 109.00 Sn1 C20 H20B 109.00 H20A C20 H20B 109.00 H20A C20 H20C 109.00 H20B C20 H20C 110.00 Sn1 C20 H20C 109.00 Sn2 C21 H21B 109.00 Sn2 C21 H21C 109.00 Sn2 C21 H21A 109.00 H21A C21 H21C 109.00 H21B C21 H21C 109.00 H21A C21 H21B 110.00 Sn2 C22 H22A 109.00 Sn2 C22 H22B 109.00 H22A C22 H22B 110.00 H22A C22 H22C 109.00 Sn2 C22 H22C 109.00 H22B C22 H22C 109.00 Sn2 C23 H23B 109.00 Sn2 C23 H23C 109.00 Sn2 C23 H23A 109.00 H23A C23 H23C 109.00 H23B C23 H23C 109.00 H23A C23 H23B 110.00 O1M C1M H1M1 109.00 O1M C1M H1M2 109.00 O1M C1M H1M3 109.00 H1M1 C1M H1M2 109.00 H1M1 C1M H1M3 109.00 H1M2 C1M H1M3 110.00 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance Sn1 O1 2.277(5) Sn1 O4 2.190(5) Sn1 C18 2.136(8) Sn1 C19 2.134(8) Sn1 C20 2.139(8) Sn2 O4 2.134(5) Sn2 O5W 2.412(5) Sn2 C21 2.132(7) Sn2 C22 2.121(8) Sn2 C23 2.123(8) O1 C17 1.263(8) O2 C17 1.268(8) O3 C10 1.217(9) N1 N2 1.324(7) N1 C6 1.401(9) N2 C7 1.313(9) O4 H4O 0.8400 C1 C6 1.398(9) C1 C17 1.502(9) C1 C2 1.404(9) N1 H1 0.8800 O1M C1M 1.393(11) C2 C3 1.376(9) C3 C4 1.396(9) C4 C5 1.373(10) C5 C6 1.403(9) C7 C8 1.449(9) C7 C16 1.467(9) C8 C9 1.352(9) C9 C10 1.456(9) C10 C11 1.499(9) C11 C16 1.403(9) C11 C12 1.358(8) C12 C13 1.310(8) C13 C14 1.394(10) C14 C15 1.384(9) C15 C16 1.408(9) O1M H1M 0.8400 C2 H2A 0.9500 C3 H3A 0.9500 C4 H4A 0.9500 C5 H5A 0.9500 C8 H8A 0.9500 C9 H9A 0.9500 C12 H12A 0.9500 C13 H13A 0.9500 C14 H14A 0.9500 C15 H15A 0.9500 C18 H18C 0.9800 C18 H18A 0.9800 C18 H18B 0.9800 C19 H19C 0.9800 C19 H19B 0.9800 C19 H19A 0.9800 C20 H20B 0.9800 C20 H20A 0.9800 C20 H20C 0.9800 C21 H21B 0.9800 C21 H21A 0.9800 C21 H21C 0.9800 C22 H22B 0.9800 C22 H22C 0.9800 C22 H22A 0.9800 C23 H23C 0.9800 C23 H23A 0.9800 C23 H23B 0.9800 C1M H1M1 0.9800 C1M H1M2 0.9800 C1M H1M3 0.9800 loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A N1 H1 O2 0.88 1.90 2.592(7) 134 . O1M H1M O2 0.84 1.94 2.734(8) 157 . O4 H4O O1M 0.84 1.98 2.789(8) 163 2_666 C12 H12A O5W 0.95 1.96 2.897(8) 170 1_544 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 C18 Sn1 O1 C17 -64.7(6) C19 Sn1 O1 C17 58.9(6) C20 Sn1 O1 C17 175.9(6) C18 Sn1 O4 Sn2 -152.6(4) C19 Sn1 O4 Sn2 83.6(4) C20 Sn1 O4 Sn2 -33.4(5) C21 Sn2 O4 Sn1 -157.6(4) C22 Sn2 O4 Sn1 -37.8(4) C23 Sn2 O4 Sn1 84.0(4) Sn1 O1 C17 O2 -2.2(10) Sn1 O1 C17 C1 179.7(4) C6 N1 N2 C7 177.8(6) N2 N1 C6 C1 -176.1(6) N2 N1 C6 C5 3.8(9) N1 N2 C7 C8 0.5(10) N1 N2 C7 C16 179.6(6) C6 C1 C2 C3 -1.1(10) C17 C1 C2 C3 178.7(6) C2 C1 C6 N1 -179.0(6) C2 C1 C6 C5 1.1(10) C17 C1 C6 N1 1.2(10) C17 C1 C6 C5 -178.8(6) C2 C1 C17 O1 -7.2(9) C2 C1 C17 O2 174.6(6) C6 C1 C17 O1 172.7(6) C6 C1 C17 O2 -5.5(10) C1 C2 C3 C4 0.1(10) C2 C3 C4 C5 1.0(10) C3 C4 C5 C6 -1.0(10) C4 C5 C6 N1 -180.0(6) C4 C5 C6 C1 0.0(10) N2 C7 C8 C9 -178.6(7) C16 C7 C8 C9 2.3(10) N2 C7 C16 C11 179.6(6) N2 C7 C16 C15 0.0(9) C8 C7 C16 C11 -1.2(9) C8 C7 C16 C15 179.2(6) C7 C8 C9 C10 0.0(11) C8 C9 C10 O3 175.7(7) C8 C9 C10 C11 -3.1(10) O3 C10 C11 C12 4.7(10) O3 C10 C11 C16 -174.7(7) C9 C10 C11 C12 -176.5(6) C9 C10 C11 C16 4.1(9) C10 C11 C12 C13 -177.8(6) C16 C11 C12 C13 1.7(10) C10 C11 C16 C7 -2.0(9) C10 C11 C16 C15 177.6(6) C12 C11 C16 C7 178.6(6) C12 C11 C16 C15 -1.8(10) C11 C12 C13 C14 -0.2(10) C12 C13 C14 C15 -1.1(11) C13 C14 C15 C16 1.0(10) C14 C15 C16 C7 180.0(6) C14 C15 C16 C11 0.4(10)