#------------------------------------------------------------------------------ #$Date: 2024-10-12 01:13:19 +0300 (Sat, 12 Oct 2024) $ #$Revision: 295439 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/28/1572864.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_1572864 loop_ _publ_author_name 'Tanimura, Kazuya' 'Tanaka, Kento' 'Gon, Masayuki' 'Tanaka, Kazuo' _publ_section_title ; Quadrupolar dinuclear hypervalent tin(iv) compounds with near-infrared emission consisting of Schiff bases based on \p-conjugated scaffolds ; _journal_name_full 'Chemical Science' _journal_paper_doi 10.1039/D4SC05006A _journal_year 2024 _chemical_formula_sum 'C44 H32 N2 O4 Sn2' _chemical_formula_weight 890.09 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _atom_sites_solution_hydrogens geom _audit_creation_method SHELXL-2014/7 _audit_update_record ; 2024-07-27 deposited with the CCDC. 2024-10-07 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 96.086(8) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 8.233(5) _cell_length_b 8.661(5) _cell_length_c 25.432(16) _cell_measurement_reflns_used 3930 _cell_measurement_temperature 143(2) _cell_measurement_theta_max 27.5 _cell_measurement_theta_min 3.2 _cell_volume 1803.2(19) _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' _diffrn_ambient_temperature 143(2) _diffrn_detector_area_resol_mean 28.5714 _diffrn_measured_fraction_theta_full 0.997 _diffrn_measured_fraction_theta_max 0.990 _diffrn_measurement_device_type ; Rigaku Saturn724+ (4x4 bin mode) ; _diffrn_measurement_method 'profile data from \w-scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71075 _diffrn_reflns_av_R_equivalents 0.1233 _diffrn_reflns_av_unetI/netI 0.1457 _diffrn_reflns_Laue_measured_fraction_full 0.997 _diffrn_reflns_Laue_measured_fraction_max 0.990 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_l_max 32 _diffrn_reflns_limit_l_min -32 _diffrn_reflns_number 13811 _diffrn_reflns_point_group_measured_fraction_full 0.997 _diffrn_reflns_point_group_measured_fraction_max 0.990 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.454 _diffrn_reflns_theta_min 3.222 _diffrn_source 'Rotating Anode' _exptl_absorpt_coefficient_mu 1.432 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_correction_T_min 0.691 _exptl_absorpt_correction_type multi-scan _exptl_crystal_colour Green _exptl_crystal_density_diffrn 1.639 _exptl_crystal_description Block _exptl_crystal_F_000 884 _exptl_crystal_size_max 0.09 _exptl_crystal_size_mid 0.06 _exptl_crystal_size_min 0.03 _refine_diff_density_max 0.773 _refine_diff_density_min -1.124 _refine_diff_density_rms 0.155 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.300 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 345 _refine_ls_number_reflns 4078 _refine_ls_number_restraints 252 _refine_ls_restrained_S_all 1.262 _refine_ls_R_factor_all 0.1589 _refine_ls_R_factor_gt 0.1216 _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^)+9.5515P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1581 _refine_ls_wR_factor_ref 0.1729 _reflns_Friedel_coverage 0.000 _reflns_number_gt 3017 _reflns_number_total 4078 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4sc05006a2.cif _cod_data_source_block TPhCN_a _cod_depositor_comments ; The following automatic conversions were performed: data item '_exptl_absorpt_correction_type' value 'Multi-scan' was changed to 'multi-scan' in accordance with the /home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.2 last updated on 2011-04-26. Automatic conversion script Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas ; _cod_original_sg_symbol_H-M 'P 21/n' _cod_database_code 1572864 _shelx_shelxl_version_number 2014/7 _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_res_file ; TPhCN_a.res created by SHELXL-2014/7 TITL TPhCN_a.res in P2(1)/n REM Yadorkari-X generated CELL 0.71075 8.2330 8.6610 25.4320 90.0000 96.0860 90.0000 ZERR 2.0 0.0050 0.0050 0.0160 0.0000 0.0080 0.0000 LATT 1 SYMM 1/2-X, 1/2+Y, 1/2-Z REM SPGR P21/n monoclinic SFAC C H N O Sn UNIT 88 64 4 8 4 TEMP -130.0 L.S. 50 FMAP 2 PLAN -20 ACTA CONF LIST 4 BOND $H SADI 0.02 C5A C6A C5B C6B SADI 0.02 C6A C7A C6B C7B SADI 0.02 C7A C8A C7B C8B SADI 0.02 C8A C9A C8B C9B SADI 0.02 C9A C10A C9B C10B SADI 0.02 C10A C5A C10B C5B SADI 0.02 C11A C12A C11B C12B SADI 0.02 C12A C13A C12B C13B SADI 0.02 C13A C14A C13B C14B SADI 0.02 C14A C15A C14B C15B SADI 0.02 C15A C16A C15B C16B SADI 0.02 C16A C11A C16B C11B RIGU 0.004 0.004 C5A C10A C9A C8A C7A C6A RIGU 0.004 0.004 C5B C6B C7B C8B C9B C10B RIGU 0.004 0.004 C11A C12A C13A C14A C15A C16A RIGU 0.004 0.004 C11B C12B C13B C14B C15B C16B SIMU 0.04 0.08 2.0 C6A C6B SIMU 0.04 0.08 2.0 C7A C7B SIMU 0.04 0.08 2.0 C8A C8B SIMU 0.04 0.08 2.0 C9A C9B SIMU 0.04 0.08 2.0 C10A C10B SIMU 0.04 0.08 2.0 C11A C11B SIMU 0.04 0.08 2.0 C12A C12B SIMU 0.04 0.08 2.0 C13A C13B SIMU 0.04 0.08 2.0 C14A C14B SIMU 0.04 0.08 2.0 C15A C15B SIMU 0.04 0.08 2.0 C16A C16B ISOR 0.01 0.01 C11B C11A ISOR 0.1 0.2 C5A C5B SIMU 0.04 0.08 2.0 C5A C5B WGHT 0.000000 9.551500 FVAR 0.39586 0.60160 0.57644 C1 1 0.396504 -0.077638 0.461939 11.00000 0.02802 0.01340 = 0.03203 0.00032 -0.00327 0.00067 AFIX 43 H1 2 0.324223 -0.131897 0.436818 11.00000 -1.20000 AFIX 0 C2 1 0.820112 0.550288 0.433054 11.00000 0.03311 0.03493 = 0.06118 0.00434 -0.00677 -0.02106 C3 1 0.468278 0.056553 0.447553 11.00000 0.04080 0.02333 = 0.02175 0.00184 -0.00233 -0.00406 C4 1 0.571569 0.134090 0.487589 11.00000 0.02612 0.01695 = 0.05501 0.00461 0.00921 -0.00615 PART 1 C5A 1 0.733656 0.123251 0.334422 31.00000 0.05375 0.04328 = 0.00621 -0.00678 0.00348 -0.00672 PART 2 C5B 1 0.761987 0.144765 0.346183 -31.00000 0.04141 0.02280 = 0.01979 0.01674 -0.00330 0.00743 PART 1 C6A 1 0.646927 -0.004580 0.315225 31.00000 0.06527 0.06333 = 0.04223 -0.03204 0.02570 -0.02226 AFIX 43 H2 2 0.539320 -0.022562 0.324102 31.00000 -1.20000 PART 2 AFIX 0 C6B 1 0.697302 0.046841 0.306487 -31.00000 0.05018 0.06458 = 0.04204 -0.01302 0.00599 -0.01007 AFIX 43 H3 2 0.582188 0.045247 0.297849 -31.00000 -1.20000 PART 1 AFIX 0 C7A 1 0.720441 -0.107857 0.282294 31.00000 0.07331 0.09620 = 0.10049 -0.07267 0.04215 -0.03200 AFIX 43 H4 2 0.663421 -0.196333 0.268065 31.00000 -1.20000 PART 2 AFIX 0 C7B 1 0.793819 -0.050829 0.278176 -31.00000 0.05445 0.11879 = 0.10626 -0.07153 0.00857 -0.00895 AFIX 43 H5 2 0.748591 -0.126529 0.253846 -31.00000 -1.20000 PART 1 AFIX 0 C8A 1 0.874335 -0.077874 0.271433 31.00000 0.05684 0.05706 = 0.03939 -0.01648 0.01297 -0.00676 AFIX 43 H6 2 0.923207 -0.145786 0.248352 31.00000 -1.20000 PART 2 AFIX 0 C8B 1 0.955769 -0.027470 0.288625 -31.00000 0.05395 0.04781 = 0.04351 -0.01110 0.00495 -0.00258 AFIX 43 H7 2 1.025377 -0.081037 0.267339 -31.00000 -1.20000 PART 1 AFIX 0 C9A 1 0.964915 0.047676 0.292396 31.00000 0.06062 0.06845 = 0.05963 -0.03133 0.01936 -0.01289 AFIX 43 H8 2 1.075180 0.062411 0.285677 31.00000 -1.20000 PART 2 AFIX 0 C9B 1 1.029239 0.068194 0.327839 -31.00000 0.04878 0.05907 = 0.06061 -0.02567 0.00340 0.00649 AFIX 43 H9 2 1.144164 0.069307 0.336944 -31.00000 -1.20000 PART 1 AFIX 0 C10A 1 0.888045 0.150281 0.323430 31.00000 0.05775 0.06203 = 0.05021 -0.02444 0.01696 -0.01538 AFIX 43 H10 2 0.944132 0.239978 0.337029 31.00000 -1.20000 PART 2 AFIX 0 C10B 1 0.925728 0.161810 0.352916 -31.00000 0.04572 0.05371 = 0.05151 -0.02156 0.00148 0.00312 AFIX 43 H11 2 0.971428 0.241038 0.375719 -31.00000 -1.20000 PART 1 AFIX 0 C11A 1 0.423057 0.436664 0.346678 21.00000 0.03909 0.04291 = 0.03472 0.00528 0.01420 0.00156 PART 2 C11B 1 0.439632 0.460667 0.355081 -21.00000 0.03746 0.03357 = 0.01977 0.00302 0.01081 -0.00033 PART 1 C12A 1 0.441763 0.593499 0.343543 21.00000 0.05745 0.04630 = 0.08401 0.00960 -0.00247 -0.00243 AFIX 43 H12 2 0.542176 0.640225 0.356856 21.00000 -1.20000 PART 2 AFIX 0 C12B 1 0.480978 0.613693 0.354304 -21.00000 0.05074 0.03497 = 0.07696 0.00807 0.00051 -0.00329 AFIX 43 H13 2 0.591780 0.640010 0.364655 -21.00000 -1.20000 PART 1 AFIX 0 C13A 1 0.314453 0.683610 0.321002 21.00000 0.06146 0.05099 = 0.11605 0.02123 -0.01159 -0.00114 AFIX 43 H14 2 0.317998 0.793124 0.322883 21.00000 -1.20000 PART 2 AFIX 0 C13B 1 0.374218 0.732657 0.339654 -21.00000 0.05775 0.03933 = 0.06115 0.01242 0.01036 0.00419 AFIX 43 H15 2 0.410141 0.836246 0.336752 -21.00000 -1.20000 PART 1 AFIX 0 C14A 1 0.179167 0.604938 0.295096 21.00000 0.05940 0.05322 = 0.10695 0.02295 -0.00840 -0.00201 AFIX 43 H16 2 0.097693 0.664427 0.275063 21.00000 -1.20000 PART 2 AFIX 0 C14B 1 0.209087 0.690936 0.329304 -21.00000 0.06010 0.05111 = 0.09805 0.02280 0.00328 0.00262 AFIX 43 H17 2 0.130680 0.769354 0.319895 -21.00000 -1.20000 PART 1 AFIX 0 C15A 1 0.158261 0.455313 0.296793 21.00000 0.05054 0.05327 = 0.07627 0.01936 0.00284 -0.00103 AFIX 43 H18 2 0.061876 0.408271 0.280215 21.00000 -1.20000 PART 2 AFIX 0 C15B 1 0.159052 0.547366 0.332160 -21.00000 0.05005 0.04939 = 0.08313 0.02080 0.00670 0.00643 AFIX 43 H19 2 0.046603 0.522161 0.324920 -21.00000 -1.20000 PART 1 AFIX 0 C16A 1 0.282852 0.366745 0.323892 21.00000 0.04711 0.04421 = 0.04874 0.00417 0.00644 0.00064 AFIX 43 H20 2 0.270423 0.258061 0.326531 21.00000 -1.20000 PART 2 AFIX 0 C16B 1 0.274707 0.432962 0.346049 -21.00000 0.04146 0.04199 = 0.01798 0.00787 0.00908 -0.00131 AFIX 43 H21 2 0.237420 0.330011 0.349465 -21.00000 -1.20000 PART 0 AFIX 0 C17 1 0.702952 0.383764 0.499637 11.00000 0.02544 0.03069 = 0.05086 0.00576 0.01129 -0.00218 AFIX 43 H22 2 0.696876 0.369808 0.536428 11.00000 -1.20000 AFIX 0 N1 3 0.641449 0.271269 0.468153 11.00000 0.03224 0.02282 = 0.04252 -0.00622 0.01374 -0.00195 O1 4 0.795798 0.447969 0.394339 11.00000 0.05004 0.05701 = 0.04558 0.00767 0.00175 -0.02893 O2 4 0.437403 0.120940 0.399747 11.00000 0.03787 0.03439 = 0.04652 0.00402 0.01022 -0.01795 SN1 5 0.607673 0.287906 0.382766 11.00000 0.03080 0.02691 = 0.04036 0.00084 0.00901 -0.00938 C18 1 0.776061 0.521224 0.484620 11.00000 0.01997 0.02074 = 0.05372 -0.00200 -0.00049 -0.00896 C19 1 0.889597 0.694645 0.422497 11.00000 0.05080 0.06202 = 0.08825 0.04437 -0.01912 -0.03507 AFIX 43 H23 2 0.914634 0.717561 0.387726 11.00000 -1.20000 AFIX 0 C20 1 0.921855 0.803838 0.462479 11.00000 0.05535 0.03446 = 0.13309 0.03674 -0.04754 -0.02833 AFIX 43 H24 2 0.968486 0.900576 0.454877 11.00000 -1.20000 AFIX 0 C21 1 0.813637 0.634931 0.523583 11.00000 0.02536 0.03889 = 0.07551 -0.01228 0.00655 -0.00391 AFIX 43 H25 2 0.787598 0.615927 0.558511 11.00000 -1.20000 AFIX 0 C22 1 0.886202 0.771590 0.512935 11.00000 0.04869 0.01892 = 0.13023 -0.00440 -0.00235 -0.01077 AFIX 43 H26 2 0.912099 0.844523 0.540449 11.00000 -1.20000 AFIX 0 HKLF 4 1 1 0 0 0 1 0 0 0 1 REM TPhCN_a.res in P2(1)/n REM R1 = 0.1216 for 3017 Fo > 4sig(Fo) and 0.1589 for all 4078 data REM 345 parameters refined using 252 restraints END WGHT 0.0000 9.5451 REM Highest difference peak 0.773, deepest hole -1.124, 1-sigma level 0.155 Q1 1 0.9370 -0.2125 0.2287 11.00000 0.05 0.77 Q2 1 0.4990 0.2247 0.4145 11.00000 0.05 0.68 Q3 1 0.7631 0.2869 0.4316 11.00000 0.05 0.64 Q4 1 0.6510 0.4406 0.3902 11.00000 0.05 0.62 Q5 1 0.8532 0.2788 0.5355 11.00000 0.05 0.61 Q6 1 0.7843 0.2308 0.3886 11.00000 0.05 0.61 Q7 1 0.6587 0.2949 0.4036 11.00000 0.05 0.60 Q8 1 0.6439 0.1843 0.3319 11.00000 0.05 0.60 Q9 1 0.5151 0.4298 0.3729 11.00000 0.05 0.60 Q10 1 0.9192 -0.2217 0.2725 11.00000 0.05 0.60 Q11 1 0.5994 0.2155 0.4340 11.00000 0.05 0.58 Q12 1 0.4218 0.2800 0.5121 11.00000 0.05 0.57 Q13 1 1.1565 0.1455 0.2782 11.00000 0.05 0.57 Q14 1 0.5667 0.2372 0.3896 11.00000 0.05 0.56 Q15 1 0.9453 0.5783 0.5822 11.00000 0.05 0.55 Q16 1 1.1411 -0.1993 0.2674 11.00000 0.05 0.55 Q17 1 0.7898 -0.2148 0.3400 11.00000 0.05 0.54 Q18 1 0.4957 0.3642 0.4126 11.00000 0.05 0.54 Q19 1 1.0771 0.0420 0.2589 11.00000 0.05 0.53 Q20 1 0.5252 0.2071 0.3041 11.00000 0.05 0.52 ; _shelx_res_checksum 67248 _shelx_hkl_file ; 0 0 4 2737.72 72.41 0 0 -4 2665.06 69.09 0 0 -4 2680.16 72.29 0 0 4 2674.00 71.65 0 0 5 13.16 14.89 0 0 -5 11.99 9.33 0 0 -5 18.08 17.55 0 0 5 -10.19 12.19 0 0 6 1022.34 46.12 0 0 -6 1065.98 35.40 0 0 6 987.77 39.36 0 0 7 -6.77 17.11 0 0 -7 26.32 9.80 0 0 -7 25.95 10.96 0 0 7 6.19 6.66 0 0 8 1768.41 58.14 0 0 -8 1789.67 60.16 0 0 -8 1862.42 62.18 0 0 8 1802.86 57.13 0 0 9 -6.01 17.74 0 0 -9 -5.76 10.76 0 0 -9 26.73 17.94 0 0 9 14.95 12.57 0 0 10 895.17 57.50 0 0 -10 808.20 48.50 0 0 -10 710.92 48.47 0 0 10 817.14 77.79 0 0 11 50.23 36.74 0 0 -11 11.70 6.41 0 0 -11 -23.43 20.25 0 0 11 5.79 13.36 0 0 12 1238.41 94.74 0 0 -12 1109.57 65.33 0 0 -12 1136.79 109.27 0 0 12 1173.03 68.40 0 0 13 34.69 17.91 0 0 -13 -0.11 22.63 0 0 14 1434.46 161.03 0 0 -14 1066.62 76.47 0 0 15 -29.83 23.87 0 0 -15 24.72 21.36 0 0 16 172.64 44.40 0 0 -16 257.00 46.82 0 0 17 49.49 29.18 0 0 -17 -9.24 19.76 0 0 18 1317.96 205.69 0 0 -18 1119.54 145.12 0 0 19 37.01 28.56 0 0 -19 97.00 37.26 0 0 20 68.36 28.38 0 0 -20 221.92 76.43 0 0 21 112.60 62.38 0 0 -21 63.18 36.57 0 0 22 371.25 135.14 0 0 -22 559.24 140.78 0 0 -23 34.31 30.06 0 0 -24 19.42 22.02 0 0 -25 63.18 42.27 0 0 26 210.55 92.72 0 0 -26 483.82 119.10 0 0 27 98.17 49.56 0 0 -27 37.29 34.12 0 0 28 66.98 47.80 0 0 -28 291.96 99.93 0 0 29 35.44 30.61 0 0 -29 32.27 27.05 0 0 30 205.54 82.87 0 0 -30 109.22 61.77 0 0 31 74.77 44.55 0 0 -31 19.72 18.98 0 0 32 91.84 41.80 0 0 -32 70.27 49.76 0 1 3 157.53 33.87 0 -1 -3 124.99 19.37 0 -1 3 148.71 22.36 0 1 -3 152.21 25.03 0 -1 -3 157.15 25.94 0 1 -3 123.16 23.35 0 -1 3 121.42 25.29 0 -1 -3 102.78 32.77 0 1 4 398.19 101.65 0 -1 -4 286.31 34.65 0 -1 4 367.06 61.99 0 1 -4 362.86 44.08 0 1 -4 281.54 42.76 0 -1 4 303.28 45.10 0 -1 -4 276.63 35.64 0 1 4 324.56 35.88 0 1 5 808.00 71.94 0 -1 -5 773.40 31.51 0 -1 5 792.79 32.33 0 1 -5 744.46 24.79 0 1 -5 833.58 32.25 0 -1 5 746.16 32.68 0 -1 -5 844.47 39.73 0 -1 -6 4116.45 108.64 0 -1 6 4220.39 111.48 0 1 6 4192.03 111.26 0 1 7 1075.49 87.45 0 -1 -7 1001.75 64.26 0 -1 7 1089.72 55.35 0 1 -7 1005.41 33.76 0 1 -7 1026.53 40.50 0 -1 7 969.69 34.35 0 -1 -7 1160.95 74.61 0 1 7 1112.25 41.30 0 1 8 50.58 18.06 0 -1 8 76.05 21.86 0 -1 -8 85.71 19.23 0 1 -8 90.88 14.81 0 1 -8 100.12 18.35 0 -1 8 40.36 16.04 0 -1 -8 67.80 26.17 0 1 8 46.66 19.89 0 1 9 218.62 47.53 0 -1 9 229.31 38.82 0 -1 -9 192.14 30.91 0 1 -9 184.01 33.23 0 1 -9 230.58 48.11 0 -1 9 199.12 27.00 0 -1 -9 256.31 66.69 0 1 9 242.10 32.33 0 1 10 3168.79 181.33 0 -1 10 3219.78 167.23 0 -1 -10 2986.99 153.94 0 1 -10 3268.87 166.24 0 1 -10 3424.38 174.52 0 -1 10 2966.19 156.47 0 -1 -10 3350.44 177.47 0 1 10 2937.06 151.55 0 1 11 61.17 40.19 0 -1 -11 59.41 35.58 0 1 -11 73.11 19.26 0 1 -11 -13.55 44.21 0 -1 11 54.99 18.10 0 -1 -11 149.84 42.73 0 1 12 1895.61 128.78 0 -1 12 1962.12 128.49 0 1 -12 2036.61 130.61 0 -1 -12 2014.87 136.94 0 -1 12 1953.72 130.69 0 1 13 -12.58 27.52 0 -1 13 13.86 17.85 0 1 -13 14.32 7.21 0 1 -13 -8.05 15.62 0 -1 -13 41.34 27.08 0 1 14 542.71 104.94 0 -1 14 734.16 74.88 0 1 -14 546.82 72.20 0 -1 -14 495.31 112.19 0 1 15 83.26 37.05 0 -1 15 91.53 42.66 0 1 -15 25.64 21.57 0 -1 -15 36.00 23.95 0 1 16 857.70 124.15 0 -1 16 843.43 129.43 0 1 -16 658.51 70.48 0 -1 -16 675.55 113.74 0 1 17 85.73 40.81 0 1 -17 35.18 21.70 0 -1 -17 29.74 24.17 0 1 18 388.04 103.02 0 1 -18 340.14 103.16 0 -1 -18 430.63 120.67 0 1 19 21.94 28.02 0 -1 19 28.59 21.30 0 1 -19 11.48 14.03 0 -1 -19 4.21 12.82 0 1 20 804.23 169.51 0 -1 20 589.21 138.62 0 1 -20 768.55 157.02 0 -1 -20 699.71 126.74 0 1 21 84.12 44.38 0 -1 21 132.31 64.65 0 1 -21 45.89 29.55 0 -1 -21 44.81 30.17 0 1 22 45.65 33.87 0 -1 22 177.19 58.25 0 1 -22 49.94 29.79 0 -1 -22 37.15 27.64 0 1 23 162.96 65.81 0 -1 23 13.56 24.13 0 1 -23 79.93 39.75 0 -1 -23 125.17 44.93 0 1 24 270.27 92.26 0 -1 24 117.76 51.36 0 1 -24 295.25 63.62 0 -1 -24 359.06 70.04 0 1 25 44.34 37.56 0 -1 25 17.67 31.61 0 1 -25 35.00 18.38 0 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34.20 8 4 7 76.72 45.40 8 -4 7 63.57 46.02 8 4 7 71.38 38.90 8 4 8 104.13 61.01 8 -4 8 151.69 62.25 8 4 8 154.16 86.67 8 4 9 167.69 67.18 8 -4 9 139.01 68.60 8 4 9 213.54 83.78 8 4 10 43.12 16.77 8 -4 10 77.14 41.58 8 4 10 25.96 15.15 8 4 11 34.13 18.67 8 -4 11 -14.64 23.30 8 4 11 51.85 20.32 8 4 12 85.42 63.67 8 -4 12 96.86 48.70 8 4 12 87.69 45.53 8 4 13 39.23 23.79 8 -4 13 89.45 49.40 8 4 13 70.74 16.24 8 4 14 42.87 36.27 8 4 14 47.74 40.51 8 4 15 78.75 55.56 8 4 15 24.97 18.44 8 -5 -18 70.01 49.97 8 -5 -18 17.53 10.70 8 -5 -17 40.21 31.25 8 5 -17 41.03 46.71 8 -5 -17 42.58 27.66 8 -5 -16 30.88 24.23 8 5 -16 104.70 53.49 8 -5 -16 22.03 12.47 8 -5 -15 423.80 62.82 8 5 -15 166.65 99.12 8 -5 -14 11.17 18.99 8 5 -14 3.38 28.12 8 -5 -13 214.57 91.47 8 5 -13 98.50 61.39 8 -5 -12 65.80 52.42 8 5 -12 106.56 73.60 8 -5 -11 74.62 50.12 8 5 -11 23.59 30.44 8 -5 -10 19.74 27.63 8 5 -10 41.66 42.26 8 -5 -9 77.96 58.51 8 5 -9 136.44 72.45 8 -5 -8 34.55 36.65 8 5 -8 33.65 22.40 8 -5 -7 63.67 54.59 8 5 -7 107.87 57.51 8 -5 -6 40.38 21.75 8 5 -6 21.86 28.78 8 -5 -5 182.22 77.75 8 5 -5 241.12 123.82 8 5 -4 7.97 12.33 8 -5 -4 21.63 33.63 8 5 -4 49.39 27.80 8 -5 -3 62.57 47.84 8 5 -3 12.28 18.59 8 5 -2 103.75 60.39 8 -5 -2 47.98 27.07 8 5 -2 38.41 30.66 8 5 -1 389.88 150.43 8 -5 -1 254.02 110.64 8 5 -1 267.77 116.61 8 -5 0 450.49 98.29 8 5 0 82.51 131.19 8 -5 1 30.90 31.76 8 5 1 8.86 22.40 8 5 2 54.93 24.52 8 -5 2 93.04 48.67 8 5 2 8.71 29.17 8 5 3 139.17 61.89 8 -5 3 236.40 100.52 8 5 3 209.15 98.18 8 5 4 94.78 46.23 8 -5 4 24.79 20.36 8 5 4 39.13 24.32 8 5 5 9.55 22.67 8 -5 5 72.88 39.73 8 5 6 32.08 16.51 8 -5 6 16.30 16.09 8 5 7 151.07 89.27 8 -5 7 238.86 87.20 8 5 7 134.10 76.88 8 5 8 45.36 40.67 8 -5 8 29.02 18.26 8 5 8 57.38 36.26 8 5 9 8.81 23.65 8 5 9 80.47 42.59 8 5 10 97.41 47.67 8 -5 10 6.34 11.30 8 5 10 -16.68 20.62 8 5 11 193.84 102.46 8 -5 11 86.19 52.39 8 5 11 137.24 70.19 8 5 12 7.24 28.78 8 -5 12 40.37 29.46 8 5 12 115.25 55.71 8 5 13 27.96 31.40 8 -5 13 21.66 26.46 8 5 13 32.98 21.31 8 -6 -15 104.82 44.83 8 -6 -14 5.80 25.75 8 6 -14 115.72 53.46 8 -6 -13 157.94 78.50 8 -6 -12 13.74 35.88 8 -6 -11 97.72 56.95 8 -6 -10 20.81 23.17 8 6 -10 -3.96 29.30 8 6 -9 53.44 43.80 8 -6 -8 45.49 29.18 8 6 -8 45.03 23.75 8 -6 -7 43.18 18.68 8 6 -7 286.38 124.43 8 -6 -6 71.86 54.11 8 6 -6 51.91 32.08 8 -6 -5 24.80 25.06 8 6 -5 58.25 39.02 8 -6 -4 46.56 27.72 8 6 -4 66.55 53.57 8 -6 -3 163.66 69.43 8 6 -3 283.34 100.72 8 -6 -2 38.48 29.91 8 6 -2 97.79 56.09 8 -6 -1 41.10 38.46 8 6 -1 33.19 23.83 8 -6 0 35.93 31.32 8 6 0 20.43 23.06 8 -6 1 155.16 62.61 8 6 1 160.74 79.05 8 6 2 -1.54 23.63 8 6 3 22.65 24.74 8 -6 4 39.57 16.15 8 6 4 52.53 28.18 8 6 5 171.19 82.28 8 -6 5 162.45 94.47 8 6 5 136.14 62.41 8 6 6 25.03 20.65 8 -6 6 94.08 52.47 8 6 6 17.33 36.54 8 6 7 21.20 16.02 8 -6 7 23.89 14.55 8 6 7 124.33 69.82 8 6 8 42.25 39.28 8 -6 8 45.86 34.33 8 6 8 15.01 27.20 8 6 9 79.41 51.53 8 -6 9 166.68 74.39 8 6 10 76.88 47.97 8 -6 10 74.10 49.83 8 -7 -10 42.18 30.46 8 7 -9 159.02 82.84 8 -7 -8 27.75 25.78 8 7 -7 89.26 47.84 8 -7 -6 25.51 16.36 8 7 -6 30.07 30.23 8 7 -5 201.93 95.05 8 7 -4 -5.36 20.68 8 -7 -3 35.41 29.65 8 7 -3 83.35 58.66 8 -7 -2 61.96 35.17 8 7 -2 76.34 55.22 8 -7 -1 176.46 78.16 8 7 -1 110.39 68.29 8 -7 0 95.53 44.62 8 7 0 39.39 30.96 8 -7 1 83.61 49.44 8 -7 2 13.80 15.52 8 7 2 41.89 39.43 8 -7 3 124.10 56.01 8 7 3 82.51 61.80 8 -7 4 53.70 39.29 8 7 4 7.21 18.20 9 0 -20 31.54 18.24 9 0 -20 33.38 12.74 9 0 -19 33.14 22.01 9 0 -19 41.83 37.95 9 0 -18 405.28 46.11 9 0 -17 320.49 52.94 9 0 -17 149.31 93.18 9 0 -16 34.81 24.15 9 0 -15 63.51 34.16 9 0 -15 48.07 34.56 9 0 -14 119.10 58.35 9 0 -14 32.26 19.29 9 0 -13 435.16 180.15 9 0 -13 313.62 119.17 9 0 -12 9.48 30.49 9 0 -12 114.69 56.80 9 0 -11 22.22 20.30 9 0 -11 41.47 35.54 9 0 -10 72.32 42.89 9 0 -10 21.98 19.81 9 0 -9 237.86 78.58 9 0 -9 108.71 59.66 9 0 -8 9.90 13.43 9 0 -8 48.35 23.97 9 0 -7 39.20 22.62 9 0 -7 17.68 13.37 9 0 -6 32.79 26.01 9 0 -6 21.03 17.77 9 0 -5 256.79 72.33 9 0 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133.21 61.64 9 1 0 -1.26 13.97 9 -1 0 21.33 14.37 9 1 0 65.33 22.84 9 1 1 147.77 58.70 9 -1 1 219.70 78.56 9 1 1 161.22 57.38 9 -1 1 144.39 52.12 9 1 2 16.90 15.16 9 -1 2 23.88 27.40 9 1 2 58.30 23.81 9 -1 2 11.32 14.46 9 1 3 90.27 64.91 9 -1 3 157.32 51.39 9 -1 3 99.85 49.70 9 1 3 52.88 30.27 9 1 4 -5.91 17.83 9 -1 4 26.59 18.85 9 1 4 40.99 25.77 9 1 5 224.55 89.73 9 -1 5 213.68 83.83 9 1 5 85.45 42.88 9 -1 6 20.55 25.03 9 1 6 56.40 16.34 9 1 7 289.59 103.56 9 -1 7 112.66 64.25 9 1 7 80.23 99.10 9 1 8 93.52 54.16 9 -1 8 77.68 44.52 9 1 8 43.23 21.66 9 1 9 36.30 22.81 9 -1 9 89.27 57.16 9 1 9 23.54 18.36 9 1 10 23.65 22.59 9 -1 10 77.01 47.19 9 1 10 50.70 32.35 9 1 11 170.60 81.83 9 -1 11 113.90 62.98 9 1 11 71.70 34.92 9 1 12 50.14 38.34 9 -1 12 109.08 63.34 9 1 13 16.66 27.88 9 -1 13 78.69 57.00 9 1 14 45.96 29.95 9 -1 14 -13.18 30.01 9 -2 -19 116.66 54.51 9 -2 -19 29.24 16.94 9 2 -18 7.10 16.10 9 -2 -18 34.96 28.40 9 -2 -18 18.75 14.37 9 2 -17 191.83 90.01 9 -2 -17 238.05 120.68 9 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127.57 63.01 9 -3 -17 54.52 37.80 9 -3 -16 67.31 35.94 9 3 -16 31.75 32.12 9 -3 -16 29.46 30.71 9 -3 -15 252.05 123.39 9 3 -15 148.33 84.42 9 -3 -15 153.33 85.53 9 -3 -14 151.11 71.14 9 3 -14 131.98 57.99 9 -3 -14 118.11 59.57 9 -3 -13 27.41 18.36 9 -3 -12 41.07 33.23 9 -3 -12 45.81 26.81 9 3 -11 168.18 66.48 9 -3 -11 114.61 60.73 9 -3 -11 75.13 43.86 9 -3 -10 53.03 28.21 9 3 -10 13.29 22.85 9 -3 -10 97.18 56.30 9 3 -9 19.44 12.29 9 -3 -9 26.44 12.94 9 3 -9 4.01 42.89 9 -3 -9 57.04 27.02 9 3 -8 121.43 58.07 9 -3 -8 132.57 70.50 9 3 -8 163.93 77.28 9 3 -7 171.51 67.44 9 -3 -7 144.23 64.41 9 3 -7 211.57 93.02 9 3 -6 35.64 23.64 9 -3 -6 46.71 19.22 9 3 -6 114.11 63.23 9 3 -5 23.98 21.10 9 -3 -5 42.20 20.65 9 3 -5 84.43 52.45 9 3 -4 120.51 64.79 9 -3 -4 59.12 35.61 9 3 -4 55.12 47.14 9 3 -3 279.23 112.90 9 -3 -3 254.80 99.64 9 3 -3 290.19 120.04 9 3 -2 22.94 28.99 9 -3 -2 81.38 45.29 9 3 -2 35.87 44.92 9 3 -1 295.76 108.50 9 -3 -1 158.70 73.16 9 3 -1 163.69 65.38 9 3 0 215.35 94.88 9 -3 0 262.35 119.87 9 3 0 240.67 92.53 9 3 1 38.02 28.48 9 -3 1 34.09 29.16 9 3 1 115.27 67.16 9 3 2 23.61 22.36 9 -3 2 35.35 30.57 9 3 2 39.92 18.59 9 3 3 75.75 43.89 9 -3 3 56.24 27.42 9 3 3 178.11 76.73 9 3 4 42.34 34.33 9 -3 4 71.54 49.76 9 3 4 86.58 56.77 9 3 5 169.85 64.13 9 -3 5 170.94 71.17 9 3 5 138.76 73.64 9 3 6 71.56 38.92 9 -3 6 50.15 38.72 9 3 6 58.44 37.22 9 3 7 144.06 73.63 9 -3 7 111.37 67.10 9 3 7 50.00 28.68 9 3 8 77.24 49.56 9 -3 8 228.23 97.31 9 3 8 134.12 71.61 9 3 9 -5.57 34.12 9 -3 9 74.44 43.25 9 3 9 48.49 35.16 9 3 10 11.76 31.29 9 -3 10 62.89 32.68 9 3 10 80.11 49.39 9 3 11 18.99 17.72 9 -3 11 191.55 84.86 9 3 11 18.07 17.38 9 3 12 101.28 54.41 9 -3 12 -3.63 21.22 9 -4 -16 85.12 50.35 9 4 -16 149.50 78.88 9 -4 -15 23.75 41.80 9 4 -15 67.04 45.15 9 -4 -14 68.59 43.02 9 -4 -13 59.90 37.56 9 -4 -12 131.95 100.65 9 4 -12 131.46 78.30 9 -4 -11 9.17 20.67 9 4 -11 48.59 21.62 9 -4 -10 108.19 52.70 9 4 -10 57.47 57.02 9 -4 -9 29.30 22.95 9 4 -9 149.01 66.17 9 -4 -8 53.90 28.38 9 4 -8 9.88 15.38 9 4 -7 20.88 19.20 9 -4 -7 43.96 28.12 9 4 -7 68.72 39.24 9 4 -6 106.15 50.75 9 -4 -6 156.19 63.60 9 -4 -5 100.70 66.43 9 4 -4 54.62 21.62 9 -4 -4 61.11 36.93 9 4 -3 87.54 49.60 9 -4 -3 23.69 24.48 9 4 -3 90.62 58.44 9 4 -2 399.77 152.29 9 4 -2 203.49 83.15 9 4 -1 78.12 41.12 9 -4 -1 135.01 70.00 9 4 -1 3.54 17.62 9 4 0 86.72 46.36 9 -4 0 33.68 21.24 9 4 0 49.11 25.79 9 4 1 71.84 42.58 9 -4 1 31.90 27.72 9 4 1 59.28 31.34 9 4 2 148.82 68.47 9 4 2 72.77 65.50 9 4 3 138.07 65.07 9 4 3 18.82 33.39 9 4 4 41.30 21.13 9 -4 4 55.83 31.85 9 4 4 29.79 19.84 9 4 5 129.70 58.53 9 -4 5 68.42 49.67 9 4 5 90.27 57.53 9 4 6 88.22 60.88 9 -4 6 201.84 101.34 9 4 6 112.29 63.26 9 4 7 10.90 20.15 9 -4 7 24.01 12.46 9 4 7 31.12 19.90 9 4 8 38.52 29.66 9 -4 8 108.71 52.91 9 4 8 61.84 34.21 9 4 9 150.76 67.69 9 -4 9 39.53 36.39 9 4 9 10.94 32.24 9 4 10 51.80 34.44 9 -4 10 77.94 51.55 9 4 10 72.11 55.47 9 5 -12 52.61 42.28 9 5 -11 103.94 52.33 9 -5 -10 10.62 23.95 9 5 -10 49.30 31.98 9 -5 -9 3.31 22.09 9 -5 -8 50.35 42.51 9 5 -8 96.82 51.28 9 -5 -7 29.46 20.68 9 5 -7 30.02 9.74 9 -5 -6 31.70 24.03 9 5 -6 34.88 19.58 9 -5 -5 24.96 24.68 9 5 -5 42.98 28.76 9 -5 -4 154.66 77.53 9 5 -4 179.83 86.65 9 -5 -2 80.49 39.88 9 5 -1 36.61 20.72 9 5 0 63.22 34.72 9 5 0 73.62 40.88 9 5 1 15.48 20.42 9 -5 1 103.80 52.16 9 5 1 38.62 22.49 9 5 2 32.82 8.98 9 -5 2 53.69 30.95 9 5 3 37.22 33.18 9 5 3 61.31 41.61 9 5 4 58.55 39.88 9 -5 4 140.50 77.06 9 5 4 73.95 45.36 9 5 5 33.54 14.15 9 -5 5 22.04 14.91 9 5 5 94.49 47.10 9 5 6 23.85 16.78 9 -5 6 28.10 16.16 9 5 6 57.42 34.70 9 5 7 66.31 41.24 9 -5 7 89.64 44.75 9 5 7 198.65 87.96 9 -6 -5 13.63 14.63 9 6 -5 52.55 31.66 9 -6 -4 50.13 33.18 9 6 -4 64.20 39.27 9 -6 -3 2.21 15.66 9 6 -3 66.05 43.28 9 6 -2 120.20 59.04 9 6 -1 21.16 19.32 10 0 -14 27.18 16.98 10 0 -13 7.60 22.39 10 0 -13 10.71 16.12 10 0 -12 157.87 86.22 10 0 -12 124.26 67.50 10 0 -11 11.62 11.18 10 0 -10 27.53 24.05 10 0 -10 80.24 43.40 10 0 -9 44.05 27.08 10 0 -9 61.23 36.73 10 0 -8 171.39 84.35 10 0 -7 11.97 15.69 10 0 -6 71.33 49.26 10 0 -6 35.02 26.71 10 0 -5 11.56 18.36 10 0 -5 31.04 14.43 10 0 -4 148.13 72.98 10 0 -4 133.70 61.24 10 0 -3 25.79 26.01 10 0 -3 59.13 33.95 10 0 -2 4.93 11.06 10 0 -2 56.17 41.13 10 0 -1 84.33 45.41 10 0 -1 27.15 18.34 10 0 0 146.16 78.49 10 0 0 129.91 60.24 10 0 1 12.82 18.65 10 0 2 103.48 55.11 10 0 3 78.27 59.54 10 0 5 102.88 53.35 10 0 6 79.35 57.21 10 0 7 19.24 15.78 10 0 8 58.85 34.03 10 -1 -14 107.23 46.90 10 1 -14 124.66 87.07 10 -1 -14 125.65 64.12 10 -1 -13 21.98 18.39 10 1 -13 21.82 21.99 10 -1 -13 4.61 11.31 10 1 -12 50.38 35.03 10 -1 -12 -21.56 19.78 10 -1 -12 78.40 46.08 10 1 -12 55.62 31.26 10 -1 -11 19.85 18.57 10 1 -11 58.04 33.88 10 -1 -11 18.34 12.18 10 1 -10 207.56 104.00 10 -1 -10 146.41 97.71 10 1 -10 166.71 82.43 10 -1 -10 115.92 58.89 10 -1 -9 5.15 23.39 10 -1 -9 14.26 12.32 10 1 -9 47.95 24.95 10 1 -8 59.87 30.39 10 1 -8 60.20 32.19 10 -1 -8 23.68 16.41 10 1 -7 66.33 41.25 10 -1 -7 49.29 31.08 10 -1 -7 27.43 18.70 10 1 -7 108.37 61.28 10 1 -6 296.48 126.30 10 -1 -6 137.12 65.28 10 1 -6 239.43 101.82 10 -1 -6 120.46 64.46 10 -1 -5 79.90 44.51 10 -1 -5 49.55 30.08 10 1 -5 49.39 28.60 10 1 -4 44.66 35.96 10 -1 -4 59.40 51.45 10 1 -4 142.80 69.25 10 -1 -3 16.48 27.22 10 1 -3 24.11 21.90 10 1 -2 96.82 62.36 10 -1 -2 122.39 53.62 10 1 -2 96.91 53.90 10 1 -1 42.95 33.71 10 1 -1 -3.30 18.03 10 1 0 22.01 20.66 10 -1 0 82.36 48.87 10 1 0 21.84 17.60 10 1 1 31.46 24.29 10 1 1 30.89 11.45 10 -1 2 76.97 64.36 10 1 2 23.36 15.97 10 -1 3 24.38 19.18 10 1 3 45.97 27.18 10 1 4 169.01 86.99 10 -1 4 81.10 40.47 10 1 4 79.67 40.83 10 1 5 9.66 24.22 10 1 5 22.09 16.75 10 1 6 180.11 85.31 10 -1 6 158.03 74.19 10 1 7 -8.34 23.62 10 -1 7 125.26 52.08 10 2 -13 20.43 20.09 10 -2 -13 108.28 53.81 10 2 -13 9.38 25.84 10 -2 -13 52.01 30.02 10 2 -12 226.74 90.49 10 -2 -12 169.10 80.57 10 2 -12 52.23 37.53 10 -2 -12 68.09 46.30 10 -2 -11 12.20 20.32 10 2 -11 58.73 28.56 10 -2 -11 9.44 8.27 10 2 -10 27.39 14.32 10 -2 -10 15.68 19.54 10 2 -10 80.60 45.17 10 2 -9 55.89 37.31 10 2 -9 31.85 8.06 10 2 -8 110.26 59.54 10 2 -7 45.97 31.55 10 -2 -7 58.31 31.22 10 2 -7 47.33 31.93 10 2 -6 2.87 13.41 10 -2 -6 20.73 14.79 10 2 -6 37.67 29.09 10 2 -5 40.76 31.47 10 2 -5 28.97 19.18 10 2 -4 187.85 92.28 10 -2 -4 184.22 86.55 10 2 -4 163.19 81.77 10 2 -3 26.58 24.94 10 -2 -3 -8.21 16.74 10 2 -3 4.38 12.24 10 2 -2 71.12 42.17 10 2 -2 50.49 31.65 10 2 -1 51.53 33.42 10 2 -1 108.94 60.76 10 2 0 164.59 81.13 10 -2 0 154.78 79.11 10 2 0 4.62 23.92 10 2 1 69.37 41.09 10 -2 1 26.74 15.47 10 2 1 17.29 21.18 10 2 2 51.28 38.13 10 -2 2 40.15 45.31 10 2 2 113.34 58.99 10 2 3 44.29 28.20 10 -2 3 69.97 30.90 10 2 3 44.91 36.45 10 2 4 5.68 25.10 10 -2 4 47.23 34.26 10 2 4 137.43 66.68 10 2 5 31.03 18.93 10 -2 5 20.77 13.91 10 2 5 58.76 34.20 10 2 6 30.51 19.56 10 -2 6 53.12 32.88 10 2 6 23.27 24.61 10 -3 -10 69.03 51.31 10 3 -10 130.33 58.13 10 3 -9 -7.82 16.19 10 -3 -9 71.32 41.32 10 3 -9 84.15 51.34 10 3 -8 17.89 31.71 10 -3 -8 42.27 36.04 10 3 -8 65.38 46.70 10 3 -7 60.25 34.81 10 -3 -7 36.99 26.25 10 3 -7 41.33 27.30 10 3 -6 22.75 23.86 10 -3 -5 -5.02 17.63 10 3 -5 27.63 22.28 10 3 -4 32.91 10.54 10 3 -3 87.44 44.66 10 -3 -3 112.55 55.12 10 3 -3 42.32 29.01 10 3 -2 172.07 81.22 10 -3 -2 126.82 65.29 10 3 -2 130.34 73.22 10 3 -1 21.99 19.72 10 -3 -1 92.34 54.51 10 3 -1 127.45 73.32 10 3 0 39.71 29.76 10 -3 0 71.54 54.57 10 3 0 55.06 47.67 10 3 1 124.11 55.26 10 -3 1 27.20 36.41 10 3 1 36.24 32.15 10 3 2 69.85 47.31 10 3 2 15.30 37.76 10 3 3 68.77 46.36 10 -3 3 25.44 21.67 10 3 3 45.58 30.77 10 3 4 39.94 34.54 10 -3 4 17.70 20.47 10 3 4 42.69 27.43 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 80812 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.3965(12) -0.0776(11) 0.4619(4) 0.025(2) Uani 1 1 d . . . . . H1 H 0.3242 -0.1319 0.4368 0.030 Uiso 1 1 calc R U . . . C2 C 0.8201(14) 0.5503(14) 0.4331(5) 0.044(3) Uani 1 1 d . . . . . C3 C 0.4683(13) 0.0566(12) 0.4476(4) 0.029(3) Uani 1 1 d . . . . . C4 C 0.5716(12) 0.1341(12) 0.4876(5) 0.032(3) Uani 1 1 d . . . . . C5A C 0.734(3) 0.123(4) 0.3344(11) 0.034(6) Uani 0.58(2) 1 d D U P A 1 C5B C 0.762(4) 0.145(5) 0.3462(16) 0.028(6) Uani 0.42(2) 1 d D U P A 2 C6A C 0.647(3) -0.005(3) 0.3152(11) 0.056(7) Uani 0.58(2) 1 d D U P A 1 H2 H 0.5393 -0.0226 0.3241 0.067 Uiso 0.58(2) 1 calc R U P A 1 C6B C 0.697(4) 0.047(4) 0.3065(14) 0.052(9) Uani 0.42(2) 1 d D U P A 2 H3 H 0.5822 0.0452 0.2978 0.063 Uiso 0.42(2) 1 calc R U P A 2 C7A C 0.720(3) -0.108(3) 0.2823(12) 0.088(10) Uani 0.58(2) 1 d D U P A 1 H4 H 0.6634 -0.1963 0.2681 0.105 Uiso 0.58(2) 1 calc R U P A 1 C7B C 0.794(4) -0.051(6) 0.2782(19) 0.093(13) Uani 0.42(2) 1 d D U P A 2 H5 H 0.7486 -0.1265 0.2538 0.112 Uiso 0.42(2) 1 calc R U P A 2 C8A C 0.874(3) -0.078(3) 0.2714(10) 0.051(6) Uani 0.58(2) 1 d D U P A 1 H6 H 0.9232 -0.1458 0.2484 0.061 Uiso 0.58(2) 1 calc R U P A 1 C8B C 0.956(4) -0.027(4) 0.2886(14) 0.048(8) Uani 0.42(2) 1 d D U P A 2 H7 H 1.0254 -0.0810 0.2673 0.058 Uiso 0.42(2) 1 calc R U P A 2 C9A C 0.965(3) 0.048(3) 0.2924(13) 0.062(8) Uani 0.58(2) 1 d D U P A 1 H8 H 1.0752 0.0624 0.2857 0.074 Uiso 0.58(2) 1 calc R U P A 1 C9B C 1.029(4) 0.068(3) 0.3278(14) 0.056(9) Uani 0.42(2) 1 d D U P A 2 H9 H 1.1442 0.0693 0.3369 0.068 Uiso 0.42(2) 1 calc R U P A 2 C10A C 0.888(3) 0.150(3) 0.3234(11) 0.056(7) Uani 0.58(2) 1 d D U P A 1 H10 H 0.9441 0.2400 0.3370 0.067 Uiso 0.58(2) 1 calc R U P A 1 C10B C 0.926(4) 0.162(4) 0.3529(14) 0.051(8) Uani 0.42(2) 1 d D U P A 2 H11 H 0.9714 0.2410 0.3757 0.061 Uiso 0.42(2) 1 calc R U P A 2 C11A C 0.423(3) 0.437(3) 0.3467(14) 0.038(6) Uani 0.60(2) 1 d D U P A 1 C11B C 0.440(4) 0.461(4) 0.3551(19) 0.030(7) Uani 0.40(2) 1 d D U P A 2 C12A C 0.442(4) 0.593(3) 0.3435(17) 0.063(8) Uani 0.60(2) 1 d D U P A 1 H12 H 0.5422 0.6402 0.3569 0.076 Uiso 0.60(2) 1 calc R U P A 1 C12B C 0.481(5) 0.614(4) 0.354(2) 0.055(10) Uani 0.40(2) 1 d D U P A 2 H13 H 0.5918 0.6400 0.3647 0.066 Uiso 0.40(2) 1 calc R U P A 2 C13A C 0.314(3) 0.684(3) 0.3210(14) 0.078(8) Uani 0.60(2) 1 d D U P A 1 H14 H 0.3180 0.7931 0.3229 0.093 Uiso 0.60(2) 1 calc R U P A 1 C13B C 0.374(4) 0.733(4) 0.3397(15) 0.052(8) Uani 0.40(2) 1 d D U P A 2 H15 H 0.4101 0.8362 0.3368 0.063 Uiso 0.40(2) 1 calc R U P A 2 C14A C 0.179(3) 0.605(3) 0.2951(12) 0.074(8) Uani 0.60(2) 1 d D U P A 1 H16 H 0.0977 0.6644 0.2751 0.089 Uiso 0.60(2) 1 calc R U P A 1 C14B C 0.209(4) 0.691(4) 0.3293(18) 0.070(10) Uani 0.40(2) 1 d D U P A 2 H17 H 0.1307 0.7694 0.3199 0.084 Uiso 0.40(2) 1 calc R U P A 2 C15A C 0.158(3) 0.455(3) 0.2968(10) 0.060(7) Uani 0.60(2) 1 d D U P A 1 H18 H 0.0619 0.4083 0.2802 0.072 Uiso 0.60(2) 1 calc R U P A 1 C15B C 0.159(4) 0.547(4) 0.3322(17) 0.061(10) Uani 0.40(2) 1 d D U P A 2 H19 H 0.0466 0.5222 0.3249 0.073 Uiso 0.40(2) 1 calc R U P A 2 C16A C 0.283(2) 0.367(3) 0.3239(9) 0.047(5) Uani 0.60(2) 1 d D U P A 1 H20 H 0.2704 0.2581 0.3265 0.056 Uiso 0.60(2) 1 calc R U P A 1 C16B C 0.275(3) 0.433(4) 0.3460(11) 0.033(6) Uani 0.40(2) 1 d D U P A 2 H21 H 0.2374 0.3300 0.3495 0.040 Uiso 0.40(2) 1 calc R U P A 2 C17 C 0.7030(12) 0.3838(12) 0.4996(5) 0.035(3) Uani 1 1 d . . . . . H22 H 0.6969 0.3698 0.5364 0.042 Uiso 1 1 calc R U . . . N1 N 0.6414(10) 0.2713(10) 0.4682(3) 0.032(2) Uani 1 1 d . . . . . O1 O 0.7958(10) 0.4480(10) 0.3943(3) 0.051(2) Uani 1 1 d . . . . . O2 O 0.4374(9) 0.1209(8) 0.3997(3) 0.039(2) Uani 1 1 d . . . . . Sn1 Sn 0.60767(9) 0.28791(9) 0.38277(3) 0.0323(2) Uani 1 1 d . . . . . C18 C 0.7761(12) 0.5212(12) 0.4846(5) 0.032(3) Uani 1 1 d . . . . . C19 C 0.8896(15) 0.6946(16) 0.4225(6) 0.069(5) Uani 1 1 d . . . . . H23 H 0.9146 0.7176 0.3877 0.083 Uiso 1 1 calc R U . . . C20 C 0.9219(16) 0.8038(16) 0.4625(7) 0.078(6) Uani 1 1 d . . . . . H24 H 0.9685 0.9006 0.4549 0.094 Uiso 1 1 calc R U . . . C21 C 0.8136(13) 0.6349(13) 0.5236(5) 0.047(3) Uani 1 1 d . . . . . H25 H 0.7876 0.6159 0.5585 0.056 Uiso 1 1 calc R U . . . C22 C 0.8862(15) 0.7716(14) 0.5129(7) 0.067(5) Uani 1 1 d . . . . . H26 H 0.9121 0.8445 0.5404 0.080 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 C1 0.028(6) 0.013(5) 0.032(6) 0.000(5) -0.003(5) 0.001(4) C2 0.033(7) 0.035(7) 0.061(9) 0.004(7) -0.007(6) -0.021(6) C3 0.041(7) 0.023(6) 0.022(6) 0.002(5) -0.002(5) -0.004(5) C4 0.026(6) 0.017(5) 0.055(8) 0.005(5) 0.009(5) -0.006(5) C5A 0.054(10) 0.043(11) 0.006(11) -0.007(9) 0.003(9) -0.007(8) C5B 0.041(10) 0.023(14) 0.020(14) 0.017(9) -0.003(9) 0.007(9) C6A 0.065(11) 0.063(13) 0.042(14) -0.032(11) 0.026(9) -0.022(9) C6B 0.050(12) 0.065(19) 0.042(15) -0.013(14) 0.006(9) -0.010(10) C7A 0.073(12) 0.096(14) 0.100(19) -0.073(14) 0.042(11) -0.032(10) C7B 0.054(13) 0.12(2) 0.11(2) -0.07(2) 0.009(11) -0.009(12) C8A 0.057(11) 0.057(12) 0.039(12) -0.016(10) 0.013(10) -0.007(9) C8B 0.054(12) 0.048(16) 0.044(14) -0.011(13) 0.005(10) -0.003(11) C9A 0.061(10) 0.068(13) 0.060(16) -0.031(12) 0.019(10) -0.013(9) C9B 0.049(11) 0.059(17) 0.061(17) -0.026(14) 0.003(9) 0.006(9) C10A 0.058(10) 0.062(11) 0.050(15) -0.024(11) 0.017(9) -0.015(9) C10B 0.046(10) 0.054(14) 0.052(17) -0.022(14) 0.001(9) 0.003(9) C11A 0.039(7) 0.043(8) 0.035(10) 0.005(7) 0.014(6) 0.002(6) C11B 0.037(8) 0.034(9) 0.020(11) 0.003(7) 0.011(7) 0.000(6) C12A 0.057(11) 0.046(9) 0.084(18) 0.010(8) -0.002(11) -0.002(7) C12B 0.051(11) 0.035(9) 0.08(3) 0.008(9) 0.001(11) -0.003(8) C13A 0.061(11) 0.051(9) 0.12(2) 0.021(9) -0.012(12) -0.001(7) C13B 0.058(12) 0.039(10) 0.06(2) 0.012(10) 0.010(12) 0.004(8) C14A 0.059(11) 0.053(10) 0.107(19) 0.023(10) -0.008(12) -0.002(8) C14B 0.060(12) 0.051(12) 0.10(3) 0.023(12) 0.003(12) 0.003(8) C15A 0.051(9) 0.053(10) 0.076(15) 0.019(10) 0.003(9) -0.001(7) C15B 0.050(10) 0.049(12) 0.08(2) 0.021(12) 0.007(10) 0.006(8) C16A 0.047(8) 0.044(9) 0.049(13) 0.004(8) 0.006(8) 0.001(7) C16B 0.041(9) 0.042(11) 0.018(14) 0.008(9) 0.009(8) -0.001(7) C17 0.025(6) 0.031(7) 0.051(8) 0.006(6) 0.011(5) -0.002(5) N1 0.032(5) 0.023(5) 0.043(6) -0.006(4) 0.014(4) -0.002(4) O1 0.050(5) 0.057(6) 0.046(6) 0.008(5) 0.002(4) -0.029(5) O2 0.038(5) 0.034(5) 0.047(5) 0.004(4) 0.010(4) -0.018(4) Sn1 0.0308(4) 0.0269(4) 0.0404(5) 0.0008(4) 0.0090(3) -0.0094(4) C18 0.020(5) 0.021(6) 0.054(8) -0.002(5) 0.000(5) -0.009(5) C19 0.051(8) 0.062(10) 0.088(12) 0.044(9) -0.019(8) -0.035(8) C20 0.055(9) 0.034(8) 0.133(16) 0.037(10) -0.048(10) -0.028(7) C21 0.025(6) 0.039(7) 0.076(10) -0.012(7) 0.007(6) -0.004(6) C22 0.049(8) 0.019(7) 0.130(15) -0.004(9) -0.002(9) -0.011(6) 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 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C3 C1 C4 120.4(10) . 3_656 ? C3 C1 H1 119.8 . . ? C4 C1 H1 119.8 3_656 . ? O1 C2 C19 118.9(13) . . ? O1 C2 C18 122.3(10) . . ? C19 C2 C18 118.7(12) . . ? O2 C3 C1 123.4(10) . . ? O2 C3 C4 119.7(9) . . ? C1 C3 C4 116.8(9) . . ? C1 C4 C3 122.8(9) 3_656 . ? C1 C4 N1 125.1(10) 3_656 . ? C3 C4 N1 112.1(10) . . ? C10A C5A C6A 122(2) . . ? C10A C5A Sn1 120.7(18) . . ? C6A C5A Sn1 117.3(16) . . ? C10B C5B C6B 118(3) . . ? C10B C5B Sn1 122(2) . . ? C6B C5B Sn1 119(2) . . ? C5A C6A C7A 119(2) . . ? C5A C6A H2 120.6 . . ? C7A C6A H2 120.6 . . ? C5B C6B C7B 123(3) . . ? C5B C6B H3 118.4 . . ? C7B C6B H3 118.4 . . ? C8A C7A C6A 118(2) . . ? C8A C7A H4 120.9 . . ? C6A C7A H4 120.9 . . ? C8B C7B C6B 114(4) . . ? C8B C7B H5 122.9 . . ? C6B C7B H5 122.9 . . ? C7A C8A C9A 123(2) . . ? C7A C8A H6 118.4 . . ? C9A C8A H6 118.4 . . ? C7B C8B C9B 125(3) . . ? C7B C8B H7 117.3 . . ? C9B C8B H7 117.3 . . ? C10A C9A C8A 117(2) . . ? C10A C9A H8 121.3 . . ? C8A C9A H8 121.3 . . ? C10B C9B C8B 116(3) . . ? C10B C9B H9 121.9 . . ? C8B C9B H9 121.9 . . ? C5A C10A C9A 120(2) . . ? C5A C10A H10 119.9 . . ? C9A C10A H10 119.9 . . ? C5B C10B C9B 122(3) . . ? C5B C10B H11 118.8 . . ? C9B C10B H11 118.8 . . ? C12A C11A C16A 120(2) . . ? C12A C11A Sn1 123.1(17) . . ? C16A C11A Sn1 116.4(18) . . ? C12B C11B C16B 114(3) . . ? C12B C11B Sn1 122(2) . . ? C16B C11B Sn1 122(2) . . ? C11A C12A C13A 120(3) . . ? C11A C12A H12 120.0 . . ? C13A C12A H12 120.0 . . ? C11B C12B C13B 125(4) . . ? C11B C12B H13 117.5 . . ? C13B C12B H13 117.5 . . ? C12A C13A C14A 117(3) . . ? C12A C13A H14 121.7 . . ? C14A C13A H14 121.7 . . ? C12B C13B C14B 116(3) . . ? C12B C13B H15 122.1 . . ? C14B C13B H15 122.1 . . ? C15A C14A C13A 124(2) . . ? C15A C14A H16 117.8 . . ? C13A C14A H16 117.8 . . ? C15B C14B C13B 122(3) . . ? C15B C14B H17 118.8 . . ? C13B C14B H17 118.8 . . ? C14A C15A C16A 118(2) . . ? C14A C15A H18 121.1 . . ? C16A C15A H18 121.1 . . ? C14B C15B C16B 118(3) . . ? C14B C15B H19 120.8 . . ? C16B C15B H19 120.8 . . ? C11A C16A C15A 120(2) . . ? C11A C16A H20 119.9 . . ? C15A C16A H20 119.9 . . ? C11B C16B C15B 124(3) . . ? C11B C16B H21 118.2 . . ? C15B C16B H21 118.2 . . ? N1 C17 C18 127.2(11) . . ? N1 C17 H22 116.4 . . ? C18 C17 H22 116.4 . . ? C17 N1 C4 122.9(10) . . ? C17 N1 Sn1 123.8(7) . . ? C4 N1 Sn1 112.8(7) . . ? C2 O1 Sn1 127.2(7) . . ? C3 O2 Sn1 114.2(6) . . ? C5B Sn1 O1 88.8(9) . . ? C5B Sn1 O2 97.8(10) . . ? O1 Sn1 O2 159.9(3) . . ? C5B Sn1 C11B 133.5(18) . . ? O1 Sn1 C11B 91.5(9) . . ? O2 Sn1 C11B 97.4(9) . . ? O1 Sn1 C11A 98.3(7) . . ? O2 Sn1 C11A 92.5(7) . . ? C5B Sn1 N1 113.1(12) . . ? O1 Sn1 N1 83.6(3) . . ? O2 Sn1 N1 76.4(3) . . ? C11B Sn1 N1 113.1(14) . . ? C11A Sn1 N1 118.9(10) . . ? O1 Sn1 C5A 97.0(7) . . ? O2 Sn1 C5A 91.9(8) . . ? C11A Sn1 C5A 120.5(13) . . ? N1 Sn1 C5A 119.8(9) . . ? C17 C18 C21 118.0(11) . . ? C17 C18 C2 124.1(11) . . ? C21 C18 C2 117.9(10) . . ? C20 C19 C2 120.8(14) . . ? C20 C19 H23 119.6 . . ? C2 C19 H23 119.6 . . ? C22 C20 C19 120.0(13) . . ? C22 C20 H24 120.0 . . ? C19 C20 H24 120.0 . . ? C22 C21 C18 122.3(13) . . ? C22 C21 H25 118.8 . . ? C18 C21 H25 118.8 . . ? C21 C22 C20 120.1(14) . . ? C21 C22 H26 119.9 . . ? C20 C22 H26 119.9 . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag C1 C3 1.371(13) . ? C1 C4 1.373(14) 3_656 ? C1 H1 0.9500 . ? C2 O1 1.324(13) . ? C2 C19 1.412(15) . ? C2 C18 1.420(15) . ? C3 O2 1.337(11) . ? C3 C4 1.424(14) . ? C4 C1 1.373(14) 3_656 ? C4 N1 1.431(12) . ? C5A C10A 1.35(2) . ? C5A C6A 1.38(2) . ? C5A Sn1 2.21(3) . ? C5B C10B 1.35(2) . ? C5B C6B 1.38(2) . ? C5B Sn1 2.07(3) . ? C6A C7A 1.41(2) . ? C6A H2 0.9500 . ? C6B C7B 1.41(2) . ? C6B H3 0.9500 . ? C7A C8A 1.35(3) . ? C7A H4 0.9500 . ? C7B C8B 1.35(3) . ? C7B H5 0.9500 . ? C8A C9A 1.39(3) . ? C8A H6 0.9500 . ? C8B C9B 1.39(3) . ? C8B H7 0.9500 . ? C9A C10A 1.39(2) . ? C9A H8 0.9500 . ? C9B C10B 1.38(2) . ? C9B H9 0.9500 . ? C10A H10 0.9500 . ? C10B H11 0.9500 . ? C11A C12A 1.370(19) . ? C11A C16A 1.38(2) . ? C11A Sn1 2.13(3) . ? C11B C12B 1.37(2) . ? C11B C16B 1.37(2) . ? C11B Sn1 2.11(4) . ? C12A C13A 1.38(2) . ? C12A H12 0.9500 . ? C12B C13B 1.38(2) . ? C12B H13 0.9500 . ? C13A C14A 1.41(3) . ? C13A H14 0.9500 . ? C13B C14B 1.40(3) . ? C13B H15 0.9500 . ? C14A C15A 1.31(3) . ? C14A H16 0.9500 . ? C14B C15B 1.31(3) . ? C14B H17 0.9500 . ? C15A C16A 1.40(2) . ? C15A H18 0.9500 . ? C15B C16B 1.39(2) . ? C15B H19 0.9500 . ? C16A H20 0.9500 . ? C16B H21 0.9500 . ? C17 N1 1.327(13) . ? C17 C18 1.405(13) . ? C17 H22 0.9500 . ? N1 Sn1 2.165(9) . ? O1 Sn1 2.076(8) . ? O2 Sn1 2.091(7) . ? C18 C21 1.408(15) . ? C19 C20 1.393(19) . ? C19 H23 0.9500 . ? C20 C22 1.375(19) . ? C20 H24 0.9500 . ? C21 C22 1.366(15) . ? C21 H25 0.9500 . ? C22 H26 0.9500 . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C4 C1 C3 O2 -177.2(9) 3_656 . . . ? C4 C1 C3 C4 -1.7(17) 3_656 . . . ? O2 C3 C4 C1 177.5(9) . . . 3_656 ? C1 C3 C4 C1 1.8(18) . . . 3_656 ? O2 C3 C4 N1 -5.1(14) . . . . ? C1 C3 C4 N1 179.3(9) . . . . ? C10A C5A C6A C7A -1(5) . . . . ? Sn1 C5A C6A C7A 177(2) . . . . ? C10B C5B C6B C7B 9(6) . . . . ? Sn1 C5B C6B C7B 178(4) . . . . ? C5A C6A C7A C8A 1(5) . . . . ? C5B C6B C7B C8B -8(7) . . . . ? C6A C7A C8A C9A 2(5) . . . . ? C6B C7B C8B C9B 8(7) . . . . ? C7A C8A C9A C10A -4(4) . . . . ? C7B C8B C9B C10B -9(6) . . . . ? C6A C5A C10A C9A -1(5) . . . . ? Sn1 C5A C10A C9A -179(2) . . . . ? C8A C9A C10A C5A 3(4) . . . . ? C6B C5B C10B C9B -11(6) . . . . ? Sn1 C5B C10B C9B -179(3) . . . . ? C8B C9B C10B C5B 10(5) . . . . ? C16A C11A C12A C13A 5(6) . . . . ? Sn1 C11A C12A C13A -178(3) . . . . ? C16B C11B C12B C13B -8(8) . . . . ? Sn1 C11B C12B C13B -176(4) . . . . ? C11A C12A C13A C14A -9(6) . . . . ? C11B C12B C13B C14B 6(8) . . . . ? C12A C13A C14A C15A 9(5) . . . . ? C12B C13B C14B C15B -1(6) . . . . ? C13A C14A C15A C16A -3(5) . . . . ? C13B C14B C15B C16B 0(7) . . . . ? C12A C11A C16A C15A 1(5) . . . . ? Sn1 C11A C16A C15A -176.7(18) . . . . ? C14A C15A C16A C11A -1(4) . . . . ? C12B C11B C16B C15B 6(6) . . . . ? Sn1 C11B C16B C15B 174(3) . . . . ? C14B C15B C16B C11B -3(6) . . . . ? C18 C17 N1 C4 179.0(10) . . . . ? C18 C17 N1 Sn1 -9.2(15) . . . . ? C1 C4 N1 C17 -21.9(16) 3_656 . . . ? C3 C4 N1 C17 160.7(9) . . . . ? C1 C4 N1 Sn1 165.5(8) 3_656 . . . ? C3 C4 N1 Sn1 -11.9(11) . . . . ? C19 C2 O1 Sn1 -146.7(9) . . . . ? C18 C2 O1 Sn1 32.1(17) . . . . ? C1 C3 O2 Sn1 -164.4(8) . . . . ? C4 C3 O2 Sn1 20.2(12) . . . . ? N1 C17 C18 C21 171.6(10) . . . . ? N1 C17 C18 C2 -10.9(18) . . . . ? O1 C2 C18 C17 -0.2(19) . . . . ? C19 C2 C18 C17 178.6(11) . . . . ? O1 C2 C18 C21 177.3(10) . . . . ? C19 C2 C18 C21 -3.9(17) . . . . ? O1 C2 C19 C20 -178.0(12) . . . . ? C18 C2 C19 C20 3(2) . . . . ? C2 C19 C20 C22 0(2) . . . . ? C17 C18 C21 C22 179.4(11) . . . . ? C2 C18 C21 C22 1.7(17) . . . . ? C18 C21 C22 C20 2(2) . . . . ? C19 C20 C22 C21 -2(2) . . . . ?