#------------------------------------------------------------------------------ #$Date: 2024-10-12 01:13:19 +0300 (Sat, 12 Oct 2024) $ #$Revision: 295439 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/28/1572865.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_1572865 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 triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -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 80.34(2) _cell_angle_beta 84.76(3) _cell_angle_gamma 82.51(3) _cell_formula_units_Z 2 _cell_length_a 9.383(8) _cell_length_b 12.3335(10) _cell_length_c 16.264(14) _cell_measurement_reflns_used 5007 _cell_measurement_temperature 143(2) _cell_measurement_theta_max 27.5 _cell_measurement_theta_min 3.1 _cell_volume 1835(2) _computing_cell_refinement ; CrystalClear-SM Expert 2.1 b46 (Rigaku, 2016) ; _computing_data_collection ; CrystalClear-SM Expert 2.1 b46 (Rigaku, 2016) ; _computing_data_reduction ; CrystalClear-SM Expert 2.1 b46 (Rigaku, 2016) ; _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 0.974 _diffrn_measured_fraction_theta_max 0.945 _diffrn_measurement_device_type ; AFC10: Fixed Chi 2 circle ; _diffrn_measurement_method 'profile data from \w-scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71075 _diffrn_reflns_av_R_equivalents 0.0810 _diffrn_reflns_av_unetI/netI 0.1519 _diffrn_reflns_Laue_measured_fraction_full 0.974 _diffrn_reflns_Laue_measured_fraction_max 0.945 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_number 14361 _diffrn_reflns_point_group_measured_fraction_full 0.974 _diffrn_reflns_point_group_measured_fraction_max 0.945 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.350 _diffrn_reflns_theta_min 3.082 _diffrn_source 'Rotating Anode' _exptl_absorpt_coefficient_mu 1.408 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_correction_T_min 0.657 _exptl_absorpt_correction_type multi-scan _exptl_crystal_colour Geeen _exptl_crystal_density_diffrn 1.611 _exptl_crystal_description Block _exptl_crystal_F_000 884 _exptl_crystal_size_max 0.11 _exptl_crystal_size_mid 0.05 _exptl_crystal_size_min 0.03 _refine_diff_density_max 2.323 _refine_diff_density_min -1.421 _refine_diff_density_rms 0.164 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.083 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 524 _refine_ls_number_reflns 7845 _refine_ls_number_restraints 114 _refine_ls_restrained_S_all 1.076 _refine_ls_R_factor_all 0.1365 _refine_ls_R_factor_gt 0.0887 _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^)+(0.0573P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1647 _refine_ls_wR_factor_ref 0.1981 _reflns_Friedel_coverage 0.000 _reflns_number_gt 4931 _reflns_number_total 7845 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4sc05006a2.cif _cod_data_source_block TPhNC_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_database_code 1572865 _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 ; TPhNC_a.res created by SHELXL-2014/7 TITL TPhNC_a.res in P-1 REM Yadorkari-X generated CELL 0.71075 9.3830 12.3335 16.2640 80.3400 84.7600 82.5100 ZERR 2.0 0.0080 0.0010 0.0140 0.0200 0.0300 0.0300 LATT 1 REM SPGR P-1 triclinic SFAC C H N O Sn UNIT 88 64 4 8 4 TEMP -130.0 L.S. 50 FMAP 2 PLAN -30 ACTA CONF LIST 4 BOND $H SADI 0.02 C21A C22A C21B C22B SADI 0.02 C22A C23A C22B C23B SADI 0.02 C23A C24A C23B C24B SADI 0.02 C24A C25A C24B C25B SADI 0.02 C25A C26A C25B C26B SADI 0.02 C26A C21A C26B C21B RIGU 0.004 0.004 C21A C22A C23A C24A C25A C26A RIGU 0.004 0.004 C21B C22B C23B C24B C25B C26B SIMU 0.04 0.08 2.0 C21A C21B SIMU 0.04 0.08 2.0 C22A C22B SIMU 0.04 0.08 2.0 C23A C23B SIMU 0.04 0.08 2.0 C24A C24B SIMU 0.04 0.08 2.0 C25A C25B SIMU 0.04 0.08 2.0 C26A C26B WGHT 0.057300 FVAR 0.33248 0.63056 C27 1 0.525821 0.892571 0.832477 11.00000 0.01784 0.03570 = 0.03495 -0.00425 -0.01515 -0.01278 C28 1 0.532764 0.971409 0.884241 11.00000 0.04987 0.04795 = 0.02837 -0.00602 -0.00865 -0.01378 AFIX 43 H1 2 0.488860 0.960133 0.939513 11.00000 -1.20000 AFIX 0 C29 1 0.601298 1.065093 0.857700 11.00000 0.06338 0.02937 = 0.06761 -0.01773 -0.00761 0.00566 AFIX 43 H2 2 0.601416 1.119611 0.892591 11.00000 -1.20000 AFIX 0 C30 1 0.669536 1.076142 0.778421 11.00000 0.05059 0.05118 = 0.07283 -0.00322 -0.00820 -0.00760 AFIX 43 H3 2 0.718603 1.139387 0.759457 11.00000 -1.20000 AFIX 0 C31 1 0.669921 1.000411 0.725836 11.00000 0.03285 0.05840 = 0.05099 0.01011 -0.00067 -0.01011 AFIX 43 H4 2 0.719459 1.010856 0.672008 11.00000 -1.20000 AFIX 0 C32 1 0.596537 0.907231 0.752103 11.00000 0.03224 0.06348 = 0.03947 -0.00955 -0.00061 0.00024 AFIX 43 H5 2 0.594626 0.854512 0.715932 11.00000 -1.20000 AFIX 0 C33 1 0.602677 0.176676 0.495374 11.00000 0.05516 0.01892 = 0.03686 -0.00467 -0.02643 -0.00179 C34 1 0.597301 0.116874 0.429326 11.00000 0.05745 0.02554 = 0.03472 -0.01148 -0.00591 -0.00442 AFIX 43 H6 2 0.506448 0.106786 0.412195 11.00000 -1.20000 AFIX 0 C35 1 0.721893 0.072736 0.389139 11.00000 0.06153 0.02939 = 0.03126 -0.01014 -0.01282 0.00268 AFIX 43 H7 2 0.714926 0.033770 0.344266 11.00000 -1.20000 AFIX 0 C36 1 0.857599 0.083877 0.412708 11.00000 0.06924 0.04213 = 0.04249 -0.00782 0.00224 0.00530 AFIX 43 H8 2 0.942850 0.055472 0.383442 11.00000 -1.20000 AFIX 0 C37 1 0.864262 0.138360 0.481008 11.00000 0.05136 0.04461 = 0.03858 -0.01421 -0.01730 0.01225 AFIX 43 H9 2 0.955367 0.143638 0.500201 11.00000 -1.20000 AFIX 0 C38 1 0.739884 0.184718 0.521042 11.00000 0.04826 0.04095 = 0.04185 -0.01029 -0.03349 0.01008 AFIX 43 H10 2 0.747317 0.222508 0.566509 11.00000 -1.20000 AFIX 0 C39 1 0.263232 0.207929 0.645970 11.00000 0.03124 0.03712 = 0.02844 -0.00951 -0.00078 -0.00667 C40 1 0.302623 0.173521 0.727984 11.00000 0.04539 0.06591 = 0.04264 -0.00655 -0.00953 -0.02528 AFIX 43 H11 2 0.397458 0.180502 0.740795 11.00000 -1.20000 AFIX 0 C41 1 0.206067 0.128956 0.791935 11.00000 0.05499 0.10460 = 0.03552 -0.01920 -0.00926 -0.01836 AFIX 43 H12 2 0.235810 0.104648 0.846963 11.00000 -1.20000 AFIX 0 C42 1 0.068204 0.120981 0.773900 11.00000 0.05602 0.12262 = 0.02810 -0.01527 0.00440 -0.03415 AFIX 43 H13 2 0.001977 0.090992 0.816726 11.00000 -1.20000 AFIX 0 C43 1 0.024511 0.156704 0.692894 11.00000 0.05629 0.07994 = 0.05338 -0.01569 -0.00493 -0.02355 AFIX 43 H14 2 -0.071185 0.151603 0.680542 11.00000 -1.20000 AFIX 0 C44 1 0.122994 0.199918 0.630415 11.00000 0.04949 0.04538 = 0.05428 0.00015 -0.01226 -0.01627 AFIX 43 H15 2 0.092726 0.224573 0.575535 11.00000 -1.20000 AFIX 0 N1 3 0.560744 0.607156 0.889480 11.00000 0.04189 0.03254 = 0.02681 -0.00645 -0.00892 -0.00263 N2 3 0.301277 0.431384 0.505733 11.00000 0.03327 0.04288 = 0.02409 -0.01048 -0.00655 0.00057 O1 4 0.451532 0.734328 1.003872 11.00000 0.05375 0.03939 = 0.02512 -0.01265 -0.01486 -0.00149 O2 4 0.291078 0.242314 0.447458 11.00000 0.05101 0.03898 = 0.04791 -0.01157 -0.02887 -0.00624 O3 4 0.376998 0.715057 0.763466 11.00000 0.08801 0.03180 = 0.03716 -0.01587 -0.03565 0.02061 O4 4 0.537731 0.346936 0.607630 11.00000 0.03757 0.03595 = 0.03765 -0.01938 -0.00990 -0.00163 SN1 5 0.402683 0.757259 0.877794 11.00000 0.04169 0.03241 = 0.02474 -0.00762 -0.00947 -0.00436 SN2 5 0.412362 0.262192 0.546150 11.00000 0.03954 0.03525 = 0.02718 -0.01013 -0.00861 -0.00657 C1 1 0.633469 0.592209 0.964750 11.00000 0.04545 0.02618 = 0.02299 -0.00575 -0.00469 -0.00553 C2 1 0.572029 0.664120 1.021300 11.00000 0.04520 0.03575 = 0.03020 -0.00930 0.00138 -0.00298 C5 1 0.818084 0.513481 1.060903 11.00000 0.05914 0.05298 = 0.04713 -0.00389 -0.02415 0.00982 AFIX 43 H16 2 0.901420 0.463476 1.074776 11.00000 -1.20000 AFIX 0 C18 1 0.555749 0.448155 0.718421 11.00000 0.02276 0.04111 = 0.03162 -0.01210 -0.00735 -0.00237 AFIX 43 H17 2 0.630073 0.393010 0.738890 11.00000 -1.20000 AFIX 0 C8 1 0.213876 0.332104 0.410126 11.00000 0.03475 0.04604 = 0.02216 -0.01477 -0.00787 0.00167 C16 1 0.377212 0.515533 0.620099 11.00000 0.03406 0.03374 = 0.02393 -0.00571 -0.00419 -0.01136 C14 1 0.411680 0.623554 0.729719 11.00000 0.05599 0.03282 = 0.02077 -0.00618 -0.00508 -0.00931 C15 1 0.342190 0.608457 0.660264 11.00000 0.03850 0.03309 = 0.02631 -0.00282 -0.00845 -0.00632 AFIX 43 H18 2 0.268144 0.663723 0.639608 11.00000 -1.20000 AFIX 0 C17 1 0.489492 0.434211 0.646783 11.00000 0.04133 0.03395 = 0.02155 -0.00611 0.00321 -0.01295 C4 1 0.756880 0.585106 1.114910 11.00000 0.04507 0.04215 = 0.02961 -0.00599 -0.00998 -0.00234 AFIX 43 H19 2 0.799576 0.583158 1.165979 11.00000 -1.20000 AFIX 0 C3 1 0.635398 0.659629 1.097089 11.00000 0.03664 0.04891 = 0.02564 -0.00798 -0.00875 -0.00568 AFIX 43 H20 2 0.595409 0.707167 1.135719 11.00000 -1.20000 AFIX 0 C19 1 0.587013 0.534945 0.837566 11.00000 0.03645 0.03726 = 0.02916 -0.00968 -0.00453 -0.00190 AFIX 43 H21 2 0.658564 0.474387 0.851926 11.00000 -1.20000 AFIX 0 C12 1 0.128249 0.528561 0.399853 11.00000 0.03146 0.04709 = 0.02950 -0.00228 -0.00697 -0.01255 AFIX 43 H22 2 0.127302 0.597285 0.419061 11.00000 -1.20000 AFIX 0 C6 1 0.754785 0.515713 0.984605 11.00000 0.05055 0.04133 = 0.03839 -0.01418 -0.01030 0.01521 AFIX 43 H23 2 0.793961 0.466057 0.947349 11.00000 -1.20000 AFIX 0 C7 1 0.211115 0.435126 0.438765 11.00000 0.03654 0.04908 = 0.02021 -0.00763 0.00223 -0.00695 C9 1 0.131614 0.328131 0.342907 11.00000 0.05289 0.03503 = 0.03973 -0.02028 -0.01160 -0.00148 AFIX 43 H24 2 0.130533 0.259911 0.323306 11.00000 -1.20000 AFIX 0 C10 1 0.052397 0.422614 0.305169 11.00000 0.05340 0.05845 = 0.03816 -0.02359 -0.02140 -0.01190 AFIX 43 H25 2 0.000209 0.418703 0.258579 11.00000 -1.20000 AFIX 0 C11 1 0.047021 0.523406 0.333608 11.00000 0.04194 0.05707 = 0.04713 -0.00489 -0.02410 -0.01195 AFIX 43 H26 2 -0.010776 0.587185 0.308362 11.00000 -1.20000 AFIX 0 C13 1 0.518328 0.537604 0.760305 11.00000 0.02953 0.03402 = 0.02564 -0.00895 0.00199 0.00002 C20 1 0.293417 0.513526 0.550457 11.00000 0.03745 0.03585 = 0.02555 -0.00481 0.00236 -0.00620 AFIX 43 H27 2 0.226259 0.576682 0.534961 11.00000 -1.20000 PART 1 AFIX 0 C21A 1 0.182662 0.776044 0.910901 21.00000 0.02969 0.01091 = 0.03584 0.00315 -0.00201 0.00228 PART 2 C21B 1 0.164528 0.812437 0.912640 -21.00000 0.02815 0.05531 = 0.04832 0.01964 -0.01741 0.00027 PART 1 C22A 1 0.088635 0.789838 0.846435 21.00000 0.02764 0.04601 = 0.04002 -0.00375 -0.00388 0.00485 AFIX 43 H28 2 0.124672 0.787402 0.790177 21.00000 -1.20000 PART 2 AFIX 0 C22B 1 0.052515 0.794609 0.866333 -21.00000 0.02149 0.07811 = 0.05446 -0.00166 -0.01143 0.00655 AFIX 43 H29 2 0.075283 0.764302 0.816104 -21.00000 -1.20000 PART 1 AFIX 0 C23A 1 -0.058179 0.807095 0.867364 21.00000 0.02810 0.06290 = 0.05090 -0.00758 -0.00621 0.00575 AFIX 43 H30 2 -0.122080 0.819232 0.823801 21.00000 -1.20000 PART 2 AFIX 0 C23B 1 -0.091167 0.820760 0.893095 -21.00000 0.01641 0.06823 = 0.04986 0.00102 -0.01356 0.00667 AFIX 43 H31 2 -0.167649 0.798625 0.867739 -21.00000 -1.20000 PART 1 AFIX 0 C24A 1 -0.116197 0.807489 0.948782 21.00000 0.02771 0.06626 = 0.05611 -0.01506 -0.00308 -0.00737 AFIX 43 H32 2 -0.217303 0.819655 0.961447 21.00000 -1.20000 PART 2 AFIX 0 C24B 1 -0.116473 0.880860 0.958762 -21.00000 0.03457 0.10193 = 0.07072 -0.02348 -0.00207 -0.00116 AFIX 43 H33 2 -0.213941 0.900129 0.977504 -21.00000 -1.20000 PART 1 AFIX 0 C25A 1 -0.022105 0.789706 1.009704 21.00000 0.02908 0.05916 = 0.04768 -0.01480 0.00141 -0.00658 AFIX 43 H34 2 -0.058742 0.786261 1.066382 21.00000 -1.20000 PART 2 AFIX 0 C25B 1 -0.013384 0.914073 0.998080 -21.00000 0.04455 0.08087 = 0.06103 0.00059 -0.01237 -0.00601 AFIX 43 H35 2 -0.035987 0.961497 1.038999 -21.00000 -1.20000 PART 1 AFIX 0 C26A 1 0.126685 0.776363 0.991483 21.00000 0.02989 0.06420 = 0.03562 -0.00721 0.00126 -0.00568 AFIX 43 H36 2 0.189543 0.767437 1.035347 21.00000 -1.20000 PART 2 AFIX 0 C26B 1 0.129068 0.874594 0.975099 -21.00000 0.03808 0.05280 = 0.04406 0.02225 -0.00703 -0.01091 AFIX 43 H37 2 0.204276 0.891844 1.004270 -21.00000 -1.20000 PART 0 AFIX 0 HKLF 4 1 1 0 0 0 1 0 0 0 1 REM TPhNC_a.res in P-1 REM R1 = 0.0887 for 4931 Fo > 4sig(Fo) and 0.1365 for all 7845 data REM 524 parameters refined using 114 restraints END WGHT 0.0571 0.0000 REM Highest difference peak 2.323, deepest hole -1.421, 1-sigma level 0.164 Q1 1 0.4773 0.1924 0.5279 11.00000 0.05 2.32 Q2 1 0.4672 0.6943 0.8582 11.00000 0.05 2.12 Q3 1 0.3389 0.3335 0.5602 11.00000 0.05 1.92 Q4 1 0.3374 0.8244 0.8920 11.00000 0.05 1.82 Q5 1 0.2109 0.6959 0.1438 11.00000 0.05 0.79 Q6 1 0.3214 0.8543 0.8309 11.00000 0.05 0.70 Q7 1 0.3364 0.1983 0.5016 11.00000 0.05 0.68 Q8 1 0.4216 0.8758 0.8327 11.00000 0.05 0.67 Q9 1 0.3941 0.1562 0.5987 11.00000 0.05 0.66 Q10 1 0.4023 0.6614 0.9401 11.00000 0.05 0.65 Q11 1 0.3334 0.7009 0.8146 11.00000 0.05 0.64 Q12 1 0.4182 0.3842 0.5024 11.00000 0.05 0.62 Q13 1 0.3838 0.7428 0.8960 11.00000 0.05 0.61 Q14 1 0.2225 0.3568 0.6278 11.00000 0.05 0.59 Q15 1 0.6040 0.2558 0.5997 11.00000 0.05 0.57 Q16 1 0.4828 0.3178 0.5990 11.00000 0.05 0.57 Q17 1 0.3402 0.3627 0.5034 11.00000 0.05 0.55 Q18 1 0.6132 0.7534 1.0688 11.00000 0.05 0.53 Q19 1 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103.67 27.12 0 8 -1 21.13 8.89 0 8 -1 40.67 11.32 0 8 0 632.27 48.98 0 8 0 496.70 41.47 0 8 1 61.53 16.15 0 8 1 79.82 18.14 0 8 2 207.25 28.68 0 -8 -2 224.17 38.44 0 8 3 55.50 15.83 0 -8 -3 60.46 18.65 0 8 4 471.25 44.29 0 -8 -4 509.66 60.70 0 8 5 17.64 10.05 0 -8 -5 19.45 11.75 0 8 6 766.83 48.31 0 -8 -6 729.50 48.02 0 8 7 597.29 37.68 0 -8 -7 567.76 61.31 0 8 8 9.78 7.23 0 -8 -8 10.61 12.35 0 8 9 1105.86 466.90 0 -8 -9 969.43 128.00 0 8 10 67.85 21.30 0 -8 -10 48.74 31.61 0 8 11 39.33 22.79 0 -8 -11 52.86 30.85 0 -8 -12 268.53 73.65 0 -8 -13 14.46 16.78 0 8 14 56.35 27.18 0 -8 -14 48.51 29.54 0 8 15 15.61 9.53 0 -8 -15 72.02 29.38 0 8 16 168.30 45.76 0 -8 -16 134.67 46.98 0 8 17 2.09 5.47 0 -8 -17 29.43 18.94 0 8 18 185.26 29.00 0 -8 -18 109.92 66.69 0 8 19 38.79 22.16 0 -8 -19 88.84 32.07 0 9 -15 17.61 11.96 0 9 -15 31.09 21.93 0 9 -14 17.85 14.10 0 9 -14 38.89 24.62 0 9 -13 42.02 26.71 0 9 -13 61.68 42.83 0 9 -12 23.95 12.33 0 9 -12 26.10 19.19 0 9 -11 10.84 8.57 0 9 -11 50.39 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-10 -3 -8 21.31 15.58 -10 -3 -9 44.53 31.96 -10 -3 -10 26.53 15.00 -10 -3 -11 124.55 45.57 -10 -3 -12 34.41 23.36 -10 -3 -13 14.33 11.46 10 4 -8 28.68 16.98 10 4 -7 11.71 9.80 10 4 -6 25.09 12.86 10 4 -5 74.14 35.96 10 4 -4 6.26 2.87 10 4 -3 114.70 34.53 10 4 -2 16.45 6.48 10 4 -1 0.73 3.32 10 4 0 54.78 21.15 -10 -4 -2 48.70 23.24 -10 -4 -3 23.51 16.23 -10 -4 -4 111.68 36.66 -10 -4 -5 28.08 18.05 -10 -4 -6 122.24 39.58 -10 -4 -7 102.00 26.52 -10 -4 -8 30.91 22.43 -10 -4 -9 148.06 44.82 -10 -4 -10 29.48 21.61 -10 -4 -11 14.27 12.93 -10 -4 -12 46.24 21.41 -10 -4 -13 31.49 16.30 10 5 -8 27.75 18.55 10 5 -7 14.60 5.56 10 5 -6 0.25 4.79 10 5 -5 28.69 12.31 10 5 -4 6.85 3.90 10 5 -3 9.99 4.74 10 5 -2 18.62 9.60 10 5 -1 54.27 23.25 10 5 0 15.11 8.08 -10 -5 -7 -0.20 5.26 -10 -5 -8 6.29 5.08 -10 -5 -9 73.55 35.10 -10 -5 -10 23.83 14.54 -10 -5 -11 66.01 28.66 -10 -5 -12 18.07 12.40 -10 -5 -13 9.48 10.46 10 6 -7 15.97 12.56 10 6 -6 30.71 17.82 10 6 -5 29.93 18.85 10 6 -4 5.99 5.11 10 6 -3 90.03 26.61 10 6 -2 12.83 4.55 10 6 -1 11.86 6.63 10 7 -6 8.48 4.77 10 7 -5 11.26 7.17 10 7 -4 6.67 6.76 10 7 -3 13.62 7.46 10 7 -2 1.54 2.52 10 7 -1 91.01 29.92 10 7 0 2.89 2.39 10 8 -5 40.07 19.18 10 8 -4 11.97 5.74 10 8 -3 96.77 30.84 10 8 -2 11.70 7.14 10 8 -1 18.00 10.12 10 9 -3 2.23 3.92 10 9 -2 6.71 2.86 10 9 -1 95.60 29.62 11 -4 -3 20.13 15.03 11 -4 -2 30.84 18.73 -11 4 0 167.13 49.70 -11 4 -1 9.09 13.22 -11 4 -2 54.37 28.75 -11 4 -3 23.06 17.95 -11 4 -4 0.70 8.42 11 -3 -4 36.90 20.65 11 -3 -3 -7.77 8.69 11 -3 -2 50.97 29.72 11 -3 -1 40.61 13.22 -11 3 0 30.59 23.06 -11 3 -1 15.66 12.77 -11 3 -2 13.63 25.69 -11 3 -3 54.35 32.88 -11 3 -4 28.45 20.26 -11 3 -5 48.97 33.17 -11 3 -6 12.74 9.74 -11 2 5 4.26 3.64 11 -2 -5 36.05 20.55 11 -2 -4 27.34 17.16 11 -2 -3 71.26 24.43 11 -2 -2 66.92 30.80 11 -2 -1 12.84 11.01 -11 2 0 65.43 27.24 -11 2 -1 17.52 19.38 -11 2 -2 55.70 22.38 -11 2 -3 28.89 22.60 -11 2 -4 29.67 21.40 -11 2 -5 35.60 26.07 -11 2 -6 33.55 22.19 -11 2 -7 60.08 27.00 11 -1 -6 1.11 3.81 11 -1 -6 28.30 19.65 11 -1 -5 14.19 5.38 11 -1 -5 18.60 17.15 11 -1 -4 41.96 23.31 11 -1 -3 36.32 24.08 11 -1 -2 45.07 16.74 11 -1 -1 44.28 21.48 -11 1 0 15.56 15.90 -11 1 -1 28.92 20.81 -11 1 -2 43.16 40.55 -11 1 -3 7.05 14.30 -11 1 -4 48.11 16.99 -11 1 -5 135.50 43.53 -11 1 -6 11.15 12.85 -11 1 -7 36.10 26.39 -11 1 -8 56.78 44.31 11 0 -6 2.48 4.66 11 0 -6 8.31 6.59 11 0 -5 10.22 4.87 11 0 -5 19.26 12.44 11 0 -4 14.15 11.36 11 0 -3 41.32 20.89 11 0 -2 25.94 17.17 11 0 -1 38.63 25.70 -11 0 -1 15.69 20.10 -11 0 -2 11.24 16.92 -11 0 -3 40.49 28.40 -11 0 -4 50.29 23.52 -11 0 -5 57.37 23.98 -11 0 -6 16.93 13.43 -11 0 -7 75.10 32.96 -11 0 -8 14.01 12.81 -11 0 -9 45.46 49.06 11 1 -6 7.46 4.42 11 1 -5 9.20 5.05 11 1 -5 34.62 19.10 11 1 -4 22.70 11.29 11 1 -4 22.98 14.49 11 1 -3 9.25 6.88 11 1 -2 28.74 13.33 11 1 -1 19.63 12.10 11 1 0 26.29 14.21 -11 -1 -1 45.04 28.09 -11 -1 -2 23.31 16.17 -11 -1 -3 25.61 15.06 -11 -1 -4 30.56 21.37 -11 -1 -5 26.67 20.30 -11 -1 -6 18.36 15.06 -11 -1 -7 28.96 21.26 -11 -1 -8 52.47 31.61 -11 -1 -9 55.22 31.94 -11 -1 -10 12.44 11.55 11 2 -6 4.54 3.50 11 2 -5 19.84 11.92 11 2 -4 2.78 3.71 11 2 -1 21.57 13.17 11 2 0 13.93 9.05 -11 -2 -2 70.11 33.65 -11 -2 -3 31.85 22.11 -11 -2 -4 18.72 18.40 -11 -2 -5 20.18 12.11 -11 -2 -6 44.83 28.37 -11 -2 -7 99.56 32.00 -11 -2 -8 24.64 12.85 -11 -2 -9 44.64 29.00 -11 -2 -10 56.29 34.94 11 3 -6 6.98 5.85 11 3 -5 12.41 7.94 11 3 -4 33.67 20.56 -11 -3 -3 10.68 7.02 -11 -3 -4 51.92 24.30 -11 -3 -5 114.24 33.49 -11 -3 -6 14.79 12.33 -11 -3 -7 38.32 23.76 -11 -3 -8 22.31 16.42 -11 -3 -9 29.26 19.28 -11 -3 -10 27.29 16.23 11 4 -5 5.53 6.77 11 4 -4 10.30 6.79 11 5 -4 25.76 12.26 -12 -1 -2 11.96 13.45 -12 -1 -3 16.31 15.60 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 4431 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group C27 C 0.5258(9) 0.8926(7) 0.8325(6) 0.028(2) Uani 1 1 d . . . . . C28 C 0.5328(11) 0.9714(8) 0.8842(6) 0.041(3) Uani 1 1 d . . . . . H1 H 0.4889 0.9601 0.9395 0.049 Uiso 1 1 calc R U . . . C29 C 0.6013(12) 1.0651(9) 0.8577(8) 0.053(3) Uani 1 1 d . . . . . H2 H 0.6014 1.1196 0.8926 0.064 Uiso 1 1 calc R U . . . C30 C 0.6695(12) 1.0761(10) 0.7784(8) 0.059(3) Uani 1 1 d . . . . . H3 H 0.7186 1.1394 0.7595 0.070 Uiso 1 1 calc R U . . . C31 C 0.6699(11) 1.0004(9) 0.7258(7) 0.049(3) Uani 1 1 d . . . . . H4 H 0.7195 1.0109 0.6720 0.059 Uiso 1 1 calc R U . . . C32 C 0.5965(10) 0.9072(9) 0.7521(7) 0.046(3) Uani 1 1 d . . . . . H5 H 0.5946 0.8545 0.7159 0.055 Uiso 1 1 calc R U . . . C33 C 0.6027(11) 0.1767(7) 0.4954(6) 0.036(2) Uani 1 1 d . . . . . C34 C 0.5973(12) 0.1169(7) 0.4293(6) 0.038(2) Uani 1 1 d . . . . . H6 H 0.5064 0.1068 0.4122 0.046 Uiso 1 1 calc R U . . . C35 C 0.7219(12) 0.0727(8) 0.3891(6) 0.040(3) Uani 1 1 d . . . . . H7 H 0.7149 0.0338 0.3443 0.048 Uiso 1 1 calc R U . . . C36 C 0.8576(13) 0.0839(9) 0.4127(7) 0.053(3) Uani 1 1 d . . . . . H8 H 0.9428 0.0555 0.3834 0.063 Uiso 1 1 calc R U . . . C37 C 0.8643(12) 0.1384(8) 0.4810(6) 0.045(3) Uani 1 1 d . . . . . H9 H 0.9554 0.1436 0.5002 0.054 Uiso 1 1 calc R U . . . C38 C 0.7399(11) 0.1847(8) 0.5210(6) 0.043(3) Uani 1 1 d . . . . . H10 H 0.7473 0.2225 0.5665 0.051 Uiso 1 1 calc R U . . . C39 C 0.2632(10) 0.2079(8) 0.6460(6) 0.032(2) Uani 1 1 d . . . . . C40 C 0.3026(12) 0.1735(9) 0.7280(7) 0.049(3) Uani 1 1 d . . . . . H11 H 0.3975 0.1805 0.7408 0.059 Uiso 1 1 calc R U . . . C41 C 0.2061(13) 0.1290(11) 0.7919(7) 0.063(4) Uani 1 1 d . . . . . H12 H 0.2358 0.1046 0.8470 0.075 Uiso 1 1 calc R U . . . C42 C 0.0682(13) 0.1210(11) 0.7739(7) 0.067(4) Uani 1 1 d . . . . . H13 H 0.0020 0.0910 0.8167 0.080 Uiso 1 1 calc R U . . . C43 C 0.0245(13) 0.1567(10) 0.6929(8) 0.061(4) Uani 1 1 d . . . . . H14 H -0.0712 0.1516 0.6805 0.073 Uiso 1 1 calc R U . . . C44 C 0.1230(11) 0.1999(9) 0.6304(7) 0.049(3) Uani 1 1 d . . . . . H15 H 0.0927 0.2246 0.5755 0.059 Uiso 1 1 calc R U . . . N1 N 0.5607(8) 0.6072(6) 0.8895(5) 0.0333(19) Uani 1 1 d . . . . . N2 N 0.3013(8) 0.4314(7) 0.5057(5) 0.0330(19) Uani 1 1 d . . . . . O1 O 0.4515(7) 0.7343(5) 1.0039(4) 0.0381(17) Uani 1 1 d . . . . . O2 O 0.2911(7) 0.2423(5) 0.4475(4) 0.0437(18) Uani 1 1 d . . . . . O3 O 0.3770(8) 0.7151(5) 0.7635(4) 0.052(2) Uani 1 1 d . . . . . O4 O 0.5377(7) 0.3469(5) 0.6076(4) 0.0353(16) Uani 1 1 d . . . . . Sn1 Sn 0.40268(7) 0.75726(5) 0.87779(4) 0.0321(2) Uani 1 1 d . . . . . Sn2 Sn 0.41236(7) 0.26219(5) 0.54615(4) 0.0328(2) Uani 1 1 d . . . . . C1 C 0.6335(11) 0.5922(7) 0.9647(6) 0.031(2) Uani 1 1 d . . . . . C2 C 0.5720(11) 0.6641(8) 1.0213(6) 0.037(2) Uani 1 1 d . . . . . C5 C 0.8181(13) 0.5135(9) 1.0609(7) 0.054(3) Uani 1 1 d . . . . . H16 H 0.9014 0.4635 1.0748 0.064 Uiso 1 1 calc R U . . . C18 C 0.5557(9) 0.4482(8) 0.7184(6) 0.031(2) Uani 1 1 d . . . . . H17 H 0.6301 0.3930 0.7389 0.037 Uiso 1 1 calc R U . . . C8 C 0.2139(10) 0.3321(8) 0.4101(6) 0.033(2) Uani 1 1 d . . . . . C16 C 0.3772(10) 0.5155(8) 0.6201(5) 0.030(2) Uani 1 1 d . . . . . C14 C 0.4117(11) 0.6236(8) 0.7297(6) 0.036(2) Uani 1 1 d . . . . . C15 C 0.3422(10) 0.6085(7) 0.6603(6) 0.032(2) Uani 1 1 d . . . . . H18 H 0.2681 0.6637 0.6396 0.039 Uiso 1 1 calc R U . . . C17 C 0.4895(10) 0.4342(8) 0.6468(5) 0.032(2) Uani 1 1 d . . . . . C4 C 0.7569(11) 0.5851(8) 1.1149(6) 0.039(2) Uani 1 1 d . . . . . H19 H 0.7996 0.5832 1.1660 0.046 Uiso 1 1 calc R U . . . C3 C 0.6354(10) 0.6596(8) 1.0971(6) 0.036(2) Uani 1 1 d . . . . . H20 H 0.5954 0.7072 1.1357 0.044 Uiso 1 1 calc R U . . . C19 C 0.5870(10) 0.5349(8) 0.8376(6) 0.034(2) Uani 1 1 d . . . . . H21 H 0.6586 0.4744 0.8519 0.041 Uiso 1 1 calc R U . . . C12 C 0.1282(10) 0.5286(8) 0.3999(6) 0.035(2) Uani 1 1 d . . . . . H22 H 0.1273 0.5973 0.4191 0.043 Uiso 1 1 calc R U . . . C6 C 0.7548(11) 0.5157(8) 0.9846(6) 0.044(3) Uani 1 1 d . . . . . H23 H 0.7940 0.4661 0.9473 0.053 Uiso 1 1 calc R U . . . C7 C 0.2111(10) 0.4351(8) 0.4388(6) 0.035(2) Uani 1 1 d . . . . . C9 C 0.1316(11) 0.3281(8) 0.3429(6) 0.041(3) Uani 1 1 d . . . . . H24 H 0.1305 0.2599 0.3233 0.049 Uiso 1 1 calc R U . . . C10 C 0.0524(11) 0.4226(9) 0.3052(6) 0.047(3) Uani 1 1 d . . . . . H25 H 0.0002 0.4187 0.2586 0.056 Uiso 1 1 calc R U . . . C11 C 0.0470(11) 0.5234(9) 0.3336(7) 0.047(3) Uani 1 1 d . . . . . H26 H -0.0108 0.5872 0.3084 0.057 Uiso 1 1 calc R U . . . C13 C 0.5183(10) 0.5376(8) 0.7603(6) 0.030(2) Uani 1 1 d . . . . . C20 C 0.2934(10) 0.5135(8) 0.5505(6) 0.033(2) Uani 1 1 d . . . . . H27 H 0.2263 0.5767 0.5350 0.040 Uiso 1 1 calc R U . . . C21A C 0.183(2) 0.7760(13) 0.9109(11) 0.027(3) Uani 0.631(12) 1 d D U P A 1 C21B C 0.165(4) 0.812(3) 0.913(2) 0.047(8) Uani 0.369(12) 1 d D U P A 2 C22A C 0.0886(19) 0.790(2) 0.8464(13) 0.039(4) Uani 0.631(12) 1 d D U P A 1 H28 H 0.1247 0.7874 0.7902 0.047 Uiso 0.631(12) 1 calc R U P A 1 C22B C 0.053(3) 0.795(5) 0.866(2) 0.053(9) Uani 0.369(12) 1 d D U P A 2 H29 H 0.0753 0.7643 0.8161 0.064 Uiso 0.369(12) 1 calc R U P A 2 C23A C -0.058(2) 0.807(2) 0.8674(14) 0.048(5) Uani 0.631(12) 1 d D U P A 1 H30 H -0.1221 0.8192 0.8238 0.058 Uiso 0.631(12) 1 calc R U P A 1 C23B C -0.091(3) 0.821(4) 0.893(2) 0.046(8) Uani 0.369(12) 1 d D U P A 2 H31 H -0.1676 0.7986 0.8677 0.056 Uiso 0.369(12) 1 calc R U P A 2 C24A C -0.1162(18) 0.8075(17) 0.9488(12) 0.049(5) Uani 0.631(12) 1 d D U P A 1 H32 H -0.2173 0.8197 0.9614 0.059 Uiso 0.631(12) 1 calc R U P A 1 C24B C -0.116(3) 0.881(4) 0.959(2) 0.069(9) Uani 0.369(12) 1 d D U P A 2 H33 H -0.2139 0.9001 0.9775 0.082 Uiso 0.369(12) 1 calc R U P A 2 C25A C -0.0221(16) 0.7897(14) 1.0097(11) 0.045(4) Uani 0.631(12) 1 d D U P A 1 H34 H -0.0587 0.7863 1.0664 0.054 Uiso 0.631(12) 1 calc R U P A 1 C25B C -0.013(3) 0.914(3) 0.998(2) 0.063(8) Uani 0.369(12) 1 d D U P A 2 H35 H -0.0360 0.9615 1.0390 0.076 Uiso 0.369(12) 1 calc R U P A 2 C26A C 0.1267(16) 0.7764(15) 0.9915(10) 0.044(4) Uani 0.631(12) 1 d D U P A 1 H36 H 0.1895 0.7674 1.0353 0.052 Uiso 0.631(12) 1 calc R U P A 1 C26B C 0.129(3) 0.875(2) 0.9751(18) 0.048(6) Uani 0.369(12) 1 d D U P A 2 H37 H 0.2043 0.8918 1.0043 0.057 Uiso 0.369(12) 1 calc R U P A 2 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 C27 0.018(5) 0.036(5) 0.035(5) -0.004(4) -0.015(4) -0.013(4) C28 0.050(7) 0.048(6) 0.028(6) -0.006(5) -0.009(5) -0.014(5) C29 0.063(8) 0.029(6) 0.068(9) -0.018(6) -0.008(7) 0.006(5) C30 0.051(8) 0.051(8) 0.073(10) -0.003(7) -0.008(7) -0.008(6) C31 0.033(6) 0.058(8) 0.051(7) 0.010(6) -0.001(5) -0.010(5) C32 0.032(6) 0.063(8) 0.039(6) -0.010(5) -0.001(5) 0.000(5) C33 0.055(7) 0.019(4) 0.037(6) -0.005(4) -0.026(5) -0.002(4) C34 0.057(7) 0.026(5) 0.035(6) -0.011(4) -0.006(5) -0.004(5) C35 0.062(7) 0.029(5) 0.031(6) -0.010(4) -0.013(5) 0.003(5) C36 0.069(8) 0.042(7) 0.042(7) -0.008(5) 0.002(6) 0.005(6) C37 0.051(7) 0.045(6) 0.039(6) -0.014(5) -0.017(6) 0.012(5) C38 0.048(7) 0.041(6) 0.042(6) -0.010(5) -0.033(6) 0.010(5) C39 0.031(5) 0.037(5) 0.028(5) -0.010(4) -0.001(4) -0.007(4) C40 0.045(7) 0.066(8) 0.043(7) -0.007(6) -0.010(6) -0.025(6) C41 0.055(8) 0.105(11) 0.036(7) -0.019(7) -0.009(6) -0.018(8) C42 0.056(8) 0.123(12) 0.028(6) -0.015(7) 0.004(6) -0.034(8) C43 0.056(8) 0.080(10) 0.053(8) -0.016(7) -0.005(7) -0.024(7) C44 0.049(7) 0.045(7) 0.054(8) 0.000(5) -0.012(6) -0.016(6) N1 0.042(5) 0.033(4) 0.027(4) -0.006(3) -0.009(4) -0.003(4) N2 0.033(5) 0.043(5) 0.024(4) -0.010(4) -0.007(4) 0.001(4) O1 0.054(5) 0.039(4) 0.025(4) -0.013(3) -0.015(3) -0.001(3) O2 0.051(5) 0.039(4) 0.048(5) -0.012(3) -0.029(4) -0.006(3) O3 0.088(6) 0.032(4) 0.037(4) -0.016(3) -0.036(4) 0.021(4) O4 0.038(4) 0.036(4) 0.038(4) -0.019(3) -0.010(3) -0.002(3) Sn1 0.0417(4) 0.0324(4) 0.0247(4) -0.0076(3) -0.0095(3) -0.0044(3) Sn2 0.0395(4) 0.0352(4) 0.0272(4) -0.0101(3) -0.0086(3) -0.0066(3) C1 0.045(6) 0.026(5) 0.023(5) -0.006(4) -0.005(4) -0.006(4) C2 0.045(6) 0.036(6) 0.030(5) -0.009(4) 0.001(5) -0.003(5) C5 0.059(8) 0.053(7) 0.047(7) -0.004(6) -0.024(6) 0.010(6) C18 0.023(5) 0.041(6) 0.032(5) -0.012(4) -0.007(4) -0.002(4) C8 0.035(6) 0.046(6) 0.022(5) -0.015(4) -0.008(4) 0.002(5) C16 0.034(5) 0.034(5) 0.024(5) -0.006(4) -0.004(4) -0.011(4) C14 0.056(7) 0.033(5) 0.021(5) -0.006(4) -0.005(5) -0.009(5) C15 0.038(6) 0.033(5) 0.026(5) -0.003(4) -0.008(4) -0.006(4) C17 0.041(6) 0.034(5) 0.022(5) -0.006(4) 0.003(4) -0.013(4) C4 0.045(6) 0.042(6) 0.030(5) -0.006(5) -0.010(5) -0.002(5) C3 0.037(6) 0.049(6) 0.026(5) -0.008(4) -0.009(5) -0.006(5) C19 0.036(6) 0.037(5) 0.029(5) -0.010(4) -0.005(5) -0.002(4) C12 0.031(5) 0.047(6) 0.030(5) -0.002(4) -0.007(4) -0.013(5) C6 0.051(7) 0.041(6) 0.038(6) -0.014(5) -0.010(5) 0.015(5) C7 0.037(6) 0.049(6) 0.020(5) -0.008(4) 0.002(4) -0.007(5) C9 0.053(7) 0.035(6) 0.040(6) -0.020(5) -0.012(5) -0.001(5) C10 0.053(7) 0.058(7) 0.038(6) -0.024(5) -0.021(6) -0.012(6) C11 0.042(6) 0.057(7) 0.047(7) -0.005(6) -0.024(6) -0.012(6) C13 0.030(5) 0.034(5) 0.026(5) -0.009(4) 0.002(4) 0.000(4) C20 0.037(6) 0.036(5) 0.026(5) -0.005(4) 0.002(4) -0.006(4) C21A 0.030(7) 0.011(8) 0.036(6) 0.003(5) -0.002(5) 0.002(5) C21B 0.028(10) 0.055(19) 0.048(12) 0.020(12) -0.017(8) 0.000(10) C22A 0.028(7) 0.046(10) 0.040(7) -0.004(6) -0.004(5) 0.005(7) C22B 0.021(11) 0.078(19) 0.054(14) -0.002(14) -0.011(10) 0.007(11) C23A 0.028(8) 0.063(13) 0.051(8) -0.008(7) -0.006(6) 0.006(7) C23B 0.016(11) 0.068(17) 0.050(15) 0.001(14) -0.014(9) 0.007(10) C24A 0.028(6) 0.066(13) 0.056(8) -0.015(8) -0.003(5) -0.007(7) C24B 0.035(10) 0.10(2) 0.071(16) -0.023(17) -0.002(9) -0.001(10) C25A 0.029(6) 0.059(11) 0.048(7) -0.015(7) 0.001(5) -0.007(6) C25B 0.045(10) 0.081(17) 0.061(14) 0.001(13) -0.012(9) -0.006(10) C26A 0.030(6) 0.064(12) 0.036(6) -0.007(6) 0.001(5) -0.006(6) C26B 0.038(10) 0.053(14) 0.044(12) 0.022(10) -0.007(9) -0.011(9) 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 C28 C27 C32 118.6(9) . . ? C28 C27 Sn1 118.6(7) . . ? C32 C27 Sn1 122.8(7) . . ? C29 C28 C27 122.3(10) . . ? C29 C28 H1 118.9 . . ? C27 C28 H1 118.9 . . ? C30 C29 C28 117.2(11) . . ? C30 C29 H2 121.4 . . ? C28 C29 H2 121.4 . . ? C31 C30 C29 123.1(12) . . ? C31 C30 H3 118.4 . . ? C29 C30 H3 118.4 . . ? C30 C31 C32 119.4(11) . . ? C30 C31 H4 120.3 . . ? C32 C31 H4 120.3 . . ? C31 C32 C27 119.3(10) . . ? C31 C32 H5 120.3 . . ? C27 C32 H5 120.3 . . ? C34 C33 C38 117.2(10) . . ? C34 C33 Sn2 120.8(7) . . ? C38 C33 Sn2 121.8(7) . . ? C35 C34 C33 121.1(10) . . ? C35 C34 H6 119.5 . . ? C33 C34 H6 119.5 . . ? C34 C35 C36 121.7(10) . . ? C34 C35 H7 119.2 . . ? C36 C35 H7 119.2 . . ? C35 C36 C37 117.8(11) . . ? C35 C36 H8 121.1 . . ? C37 C36 H8 121.1 . . ? C38 C37 C36 121.0(11) . . ? C38 C37 H9 119.5 . . ? C36 C37 H9 119.5 . . ? C37 C38 C33 121.1(10) . . ? C37 C38 H10 119.5 . . ? C33 C38 H10 119.5 . . ? C44 C39 C40 117.3(9) . . ? C44 C39 Sn2 120.0(7) . . ? C40 C39 Sn2 122.5(7) . . ? C39 C40 C41 121.9(10) . . ? C39 C40 H11 119.1 . . ? C41 C40 H11 119.1 . . ? C42 C41 C40 119.1(11) . . ? C42 C41 H12 120.4 . . ? C40 C41 H12 120.4 . . ? C41 C42 C43 120.4(11) . . ? C41 C42 H13 119.8 . . ? C43 C42 H13 119.8 . . ? C44 C43 C42 119.3(11) . . ? C44 C43 H14 120.4 . . ? C42 C43 H14 120.4 . . ? C39 C44 C43 122.0(11) . . ? C39 C44 H15 119.0 . . ? C43 C44 H15 119.0 . . ? C19 N1 C1 121.1(8) . . ? C19 N1 Sn1 127.0(7) . . ? C1 N1 Sn1 111.9(6) . . ? C20 N2 C7 122.5(8) . . ? C20 N2 Sn2 123.3(6) . . ? C7 N2 Sn2 112.6(6) . . ? C2 O1 Sn1 114.1(6) . . ? C8 O2 Sn2 117.2(6) . . ? C14 O3 Sn1 134.2(6) . . ? C17 O4 Sn2 125.9(6) . . ? O3 Sn1 C21A 93.7(5) . . ? O3 Sn1 O1 157.9(3) . . ? C21A Sn1 O1 91.7(5) . . ? O3 Sn1 C27 97.1(3) . . ? C21A Sn1 C27 124.0(5) . . ? O1 Sn1 C27 97.7(3) . . ? O3 Sn1 N1 83.5(3) . . ? C21A Sn1 N1 130.3(5) . . ? O1 Sn1 N1 76.7(3) . . ? C27 Sn1 N1 105.5(3) . . ? O3 Sn1 C21B 97.7(8) . . ? O1 Sn1 C21B 91.4(8) . . ? C27 Sn1 C21B 113.5(10) . . ? N1 Sn1 C21B 140.4(10) . . ? O4 Sn2 O2 154.7(3) . . ? O4 Sn2 C39 100.3(3) . . ? O2 Sn2 C39 97.1(3) . . ? O4 Sn2 C33 89.9(3) . . ? O2 Sn2 C33 92.6(3) . . ? C39 Sn2 C33 130.4(4) . . ? O4 Sn2 N2 83.3(3) . . ? O2 Sn2 N2 76.0(3) . . ? C39 Sn2 N2 98.8(3) . . ? C33 Sn2 N2 130.7(3) . . ? C6 C1 C2 120.6(9) . . ? C6 C1 N1 125.9(9) . . ? C2 C1 N1 113.5(8) . . ? O1 C2 C3 120.1(9) . . ? O1 C2 C1 120.6(9) . . ? C3 C2 C1 119.3(9) . . ? C4 C5 C6 119.2(10) . . ? C4 C5 H16 120.4 . . ? C6 C5 H16 120.4 . . ? C13 C18 C17 123.6(9) . . ? C13 C18 H17 118.2 . . ? C17 C18 H17 118.2 . . ? O2 C8 C9 121.6(9) . . ? O2 C8 C7 120.1(8) . . ? C9 C8 C7 118.3(9) . . ? C15 C16 C17 120.2(8) . . ? C15 C16 C20 115.2(9) . . ? C17 C16 C20 124.6(9) . . ? O3 C14 C15 120.2(9) . . ? O3 C14 C13 123.0(8) . . ? C15 C14 C13 116.8(9) . . ? C16 C15 C14 122.9(9) . . ? C16 C15 H18 118.5 . . ? C14 C15 H18 118.5 . . ? O4 C17 C16 124.0(8) . . ? O4 C17 C18 119.5(9) . . ? C16 C17 C18 116.5(8) . . ? C5 C4 C3 122.3(10) . . ? C5 C4 H19 118.8 . . ? C3 C4 H19 118.8 . . ? C4 C3 C2 119.4(9) . . ? C4 C3 H20 120.3 . . ? C2 C3 H20 120.3 . . ? N1 C19 C13 127.1(9) . . ? N1 C19 H21 116.5 . . ? C13 C19 H21 116.5 . . ? C11 C12 C7 121.5(10) . . ? C11 C12 H22 119.3 . . ? C7 C12 H22 119.3 . . ? C1 C6 C5 119.3(9) . . ? C1 C6 H23 120.4 . . ? C5 C6 H23 120.4 . . ? C12 C7 C8 119.7(9) . . ? C12 C7 N2 126.2(9) . . ? C8 C7 N2 114.1(9) . . ? C10 C9 C8 120.5(9) . . ? C10 C9 H24 119.8 . . ? C8 C9 H24 119.8 . . ? C9 C10 C11 121.7(9) . . ? C9 C10 H25 119.2 . . ? C11 C10 H25 119.2 . . ? C12 C11 C10 118.4(10) . . ? C12 C11 H26 120.8 . . ? C10 C11 H26 120.8 . . ? C18 C13 C14 119.7(9) . . ? C18 C13 C19 117.0(8) . . ? C14 C13 C19 123.1(8) . . ? N2 C20 C16 126.2(9) . . ? N2 C20 H27 116.9 . . ? C16 C20 H27 116.9 . . ? C26A C21A C22A 119.3(17) . . ? C26A C21A Sn1 123.1(13) . . ? C22A C21A Sn1 117.6(13) . . ? C26B C21B C22B 118(3) . . ? C26B C21B Sn1 120(2) . . ? C22B C21B Sn1 122(2) . . ? C23A C22A C21A 118.1(18) . . ? C23A C22A H28 121.0 . . ? C21A C22A H28 121.0 . . ? C23B C22B C21B 121(3) . . ? C23B C22B H29 119.5 . . ? C21B C22B H29 119.5 . . ? C24A C23A C22A 123.1(19) . . ? C24A C23A H30 118.4 . . ? C22A C23A H30 118.4 . . ? C24B C23B C22B 116(3) . . ? C24B C23B H31 121.8 . . ? C22B C23B H31 121.8 . . ? C25A C24A C23A 117.1(17) . . ? C25A C24A H32 121.5 . . ? C23A C24A H32 121.5 . . ? C25B C24B C23B 125(3) . . ? C25B C24B H33 117.5 . . ? C23B C24B H33 117.5 . . ? C24A C25A C26A 121.9(17) . . ? C24A C25A H34 119.0 . . ? C26A C25A H34 119.0 . . ? C24B C25B C26B 116(3) . . ? C24B C25B H35 121.9 . . ? C26B C25B H35 121.9 . . ? C21A C26A C25A 120.4(16) . . ? C21A C26A H36 119.8 . . ? C25A C26A H36 119.8 . . ? C21B C26B C25B 123(3) . . ? C21B C26B H37 118.6 . . ? C25B C26B H37 118.6 . . ? 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 C27 C28 1.400(12) . ? C27 C32 1.405(13) . ? C27 Sn1 2.144(8) . ? C28 C29 1.382(13) . ? C28 H1 0.9500 . ? C29 C30 1.380(15) . ? C29 H2 0.9500 . ? C30 C31 1.368(15) . ? C30 H3 0.9500 . ? C31 C32 1.402(14) . ? C31 H4 0.9500 . ? C32 H5 0.9500 . ? C33 C34 1.409(12) . ? C33 C38 1.410(12) . ? C33 Sn2 2.125(10) . ? C34 C35 1.380(13) . ? C34 H6 0.9500 . ? C35 C36 1.393(14) . ? C35 H7 0.9500 . ? C36 C37 1.401(13) . ? C36 H8 0.9500 . ? C37 C38 1.387(13) . ? C37 H9 0.9500 . ? C38 H10 0.9500 . ? C39 C44 1.381(13) . ? C39 C40 1.398(13) . ? C39 Sn2 2.123(9) . ? C40 C41 1.404(14) . ? C40 H11 0.9500 . ? C41 C42 1.372(14) . ? C41 H12 0.9500 . ? C42 C43 1.398(14) . ? C42 H13 0.9500 . ? C43 C44 1.395(14) . ? C43 H14 0.9500 . ? C44 H15 0.9500 . ? N1 C19 1.313(11) . ? N1 C1 1.429(11) . ? N1 Sn1 2.209(8) . ? N2 C20 1.334(11) . ? N2 C7 1.430(11) . ? N2 Sn2 2.230(8) . ? O1 C2 1.353(11) . ? O1 Sn1 2.107(6) . ? O2 C8 1.329(11) . ? O2 Sn2 2.114(6) . ? O3 C14 1.327(10) . ? O3 Sn1 2.056(6) . ? O4 C17 1.349(10) . ? O4 Sn2 2.089(6) . ? Sn1 C21A 2.078(19) . ? Sn1 C21B 2.30(3) . ? C1 C6 1.405(12) . ? C1 C2 1.417(12) . ? C2 C3 1.407(12) . ? C5 C4 1.385(13) . ? C5 C6 1.419(13) . ? C5 H16 0.9500 . ? C18 C13 1.383(11) . ? C18 C17 1.415(12) . ? C18 H17 0.9500 . ? C8 C9 1.405(12) . ? C8 C7 1.421(12) . ? C16 C15 1.401(11) . ? C16 C17 1.402(12) . ? C16 C20 1.442(12) . ? C14 C15 1.405(12) . ? C14 C13 1.418(12) . ? C15 H18 0.9500 . ? C4 C3 1.388(13) . ? C4 H19 0.9500 . ? C3 H20 0.9500 . ? C19 C13 1.457(12) . ? C19 H21 0.9500 . ? C12 C11 1.390(12) . ? C12 C7 1.394(12) . ? C12 H22 0.9500 . ? C6 H23 0.9500 . ? C9 C10 1.380(13) . ? C9 H24 0.9500 . ? C10 C11 1.391(13) . ? C10 H25 0.9500 . ? C11 H26 0.9500 . ? C20 H27 0.9500 . ? C21A C26A 1.367(19) . ? C21A C22A 1.406(17) . ? C21B C26B 1.37(2) . ? C21B C22B 1.41(2) . ? C22A C23A 1.386(19) . ? C22A H28 0.9500 . ? C22B C23B 1.39(2) . ? C22B H29 0.9500 . ? C23A C24A 1.39(2) . ? C23A H30 0.9500 . ? C23B C24B 1.39(3) . ? C23B H31 0.9500 . ? C24A C25A 1.36(2) . ? C24A H32 0.9500 . ? C24B C25B 1.35(2) . ? C24B H33 0.9500 . ? C25A C26A 1.395(18) . ? C25A H34 0.9500 . ? C25B C26B 1.40(2) . ? C25B H35 0.9500 . ? C26A H36 0.9500 . ? C26B H37 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 C32 C27 C28 C29 2.8(15) . . . . ? Sn1 C27 C28 C29 -175.4(8) . . . . ? C27 C28 C29 C30 -2.9(17) . . . . ? C28 C29 C30 C31 1.0(18) . . . . ? C29 C30 C31 C32 0.9(18) . . . . ? C30 C31 C32 C27 -1.0(16) . . . . ? C28 C27 C32 C31 -0.8(15) . . . . ? Sn1 C27 C32 C31 177.3(7) . . . . ? C38 C33 C34 C35 -3.0(14) . . . . ? Sn2 C33 C34 C35 171.9(7) . . . . ? C33 C34 C35 C36 0.9(15) . . . . ? C34 C35 C36 C37 2.2(16) . . . . ? C35 C36 C37 C38 -3.3(16) . . . . ? C36 C37 C38 C33 1.2(16) . . . . ? C34 C33 C38 C37 1.9(14) . . . . ? Sn2 C33 C38 C37 -172.9(7) . . . . ? C44 C39 C40 C41 2.1(17) . . . . ? Sn2 C39 C40 C41 -174.4(9) . . . . ? C39 C40 C41 C42 -1.4(19) . . . . ? C40 C41 C42 C43 0(2) . . . . ? C41 C42 C43 C44 0(2) . . . . ? C40 C39 C44 C43 -1.7(16) . . . . ? Sn2 C39 C44 C43 175.0(9) . . . . ? C42 C43 C44 C39 0.4(18) . . . . ? C19 N1 C1 C6 12.6(15) . . . . ? Sn1 N1 C1 C6 -169.4(8) . . . . ? C19 N1 C1 C2 -167.7(9) . . . . ? Sn1 N1 C1 C2 10.4(10) . . . . ? Sn1 O1 C2 C3 165.9(7) . . . . ? Sn1 O1 C2 C1 -15.9(11) . . . . ? C6 C1 C2 O1 -177.1(9) . . . . ? N1 C1 C2 O1 3.2(13) . . . . ? C6 C1 C2 C3 1.2(14) . . . . ? N1 C1 C2 C3 -178.6(8) . . . . ? Sn2 O2 C8 C9 178.8(7) . . . . ? Sn2 O2 C8 C7 -2.2(12) . . . . ? Sn1 O3 C14 C15 160.3(7) . . . . ? Sn1 O3 C14 C13 -19.9(16) . . . . ? C17 C16 C15 C14 -2.4(14) . . . . ? C20 C16 C15 C14 179.3(8) . . . . ? O3 C14 C15 C16 177.8(9) . . . . ? C13 C14 C15 C16 -2.0(14) . . . . ? Sn2 O4 C17 C16 -34.2(12) . . . . ? Sn2 O4 C17 C18 147.1(7) . . . . ? C15 C16 C17 O4 -174.5(8) . . . . ? C20 C16 C17 O4 3.6(14) . . . . ? C15 C16 C17 C18 4.2(13) . . . . ? C20 C16 C17 C18 -177.6(8) . . . . ? C13 C18 C17 O4 176.9(8) . . . . ? C13 C18 C17 C16 -2.0(14) . . . . ? C6 C5 C4 C3 -0.1(17) . . . . ? C5 C4 C3 C2 -0.6(16) . . . . ? O1 C2 C3 C4 178.4(9) . . . . ? C1 C2 C3 C4 0.1(14) . . . . ? C1 N1 C19 C13 178.0(8) . . . . ? Sn1 N1 C19 C13 0.3(14) . . . . ? C2 C1 C6 C5 -1.9(15) . . . . ? N1 C1 C6 C5 177.8(9) . . . . ? C4 C5 C6 C1 1.4(16) . . . . ? C11 C12 C7 C8 0.4(14) . . . . ? C11 C12 C7 N2 178.3(9) . . . . ? O2 C8 C7 C12 -179.2(9) . . . . ? C9 C8 C7 C12 -0.2(14) . . . . ? O2 C8 C7 N2 2.7(13) . . . . ? C9 C8 C7 N2 -178.3(8) . . . . ? C20 N2 C7 C12 14.3(14) . . . . ? Sn2 N2 C7 C12 -179.8(8) . . . . ? C20 N2 C7 C8 -167.7(8) . . . . ? Sn2 N2 C7 C8 -1.8(10) . . . . ? O2 C8 C9 C10 -180.0(10) . . . . ? C7 C8 C9 C10 1.0(15) . . . . ? C8 C9 C10 C11 -2.2(17) . . . . ? C7 C12 C11 C10 -1.4(15) . . . . ? C9 C10 C11 C12 2.3(17) . . . . ? C17 C18 C13 C14 -2.4(14) . . . . ? C17 C18 C13 C19 174.4(8) . . . . ? O3 C14 C13 C18 -175.5(9) . . . . ? C15 C14 C13 C18 4.2(14) . . . . ? O3 C14 C13 C19 7.9(15) . . . . ? C15 C14 C13 C19 -172.3(8) . . . . ? N1 C19 C13 C18 -175.4(9) . . . . ? N1 C19 C13 C14 1.2(16) . . . . ? C7 N2 C20 C16 178.3(8) . . . . ? Sn2 N2 C20 C16 13.9(13) . . . . ? C15 C16 C20 N2 -176.0(9) . . . . ? C17 C16 C20 N2 5.8(15) . . . . ? C26A C21A C22A C23A 2(3) . . . . ? Sn1 C21A C22A C23A -177.3(16) . . . . ? C26B C21B C22B C23B -12(7) . . . . ? Sn1 C21B C22B C23B 175(3) . . . . ? C21A C22A C23A C24A -2(3) . . . . ? C21B C22B C23B C24B 10(6) . . . . ? C22A C23A C24A C25A 0(3) . . . . ? C22B C23B C24B C25B -1(7) . . . . ? C23A C24A C25A C26A 3(3) . . . . ? C23B C24B C25B C26B -7(6) . . . . ? C22A C21A C26A C25A 0(3) . . . . ? Sn1 C21A C26A C25A 179.8(13) . . . . ? C24A C25A C26A C21A -3(3) . . . . ? C22B C21B C26B C25B 4(6) . . . . ? Sn1 C21B C26B C25B 178(2) . . . . ? C24B C25B C26B C21B 4(5) . . . . ?