# Supplementary Material (ESI) for Chemical Communications # This journal is (c) The Royal Society of Chemistry 2009 data_global _journal_coden_Cambridge 182 loop_ _publ_author_name 'Bryan Eichhorn' 'F. Sanem Kocak' 'Yiu-Fai Lam' 'Peter Zavalij' _publ_contact_author_name 'Bryan Eichhorn' _publ_contact_author_email EICHHORN@UMD.EDU _publ_section_title ; Substituent-Dependent Exchange Mechanisms in Highly Fluxional RSn93- Anions ; # Attachment '1667+1669_corrected.cif' data_1667 _database_code_depnum_ccdc_archive 'CCDC 724227' # Validation Reply Form _vrf_PLAT761_1667 ; PROBLEM: CIF Contains no X-H Bonds ...................... ? RESPONSE: All H atoms were calculated using standard routine in Shelxl with C-H distance 0.99 A in CH2 group and 0.95 A in CH group and further refined as riding on the attached atoms ; _vrf_PLAT762_1667 ; PROBLEM: CIF Contains no X-Y-H or H-Y-H Angles .......... ? RESPONSE: See explanation above ; _vrf_PLAT241_1667 ; PROBLEM: Check High Ueq as Compared to Neighbors for C32 RESPONSE: Due to the disorder of the molecule or group this atom shows elongated atomic displacement ellipsoid. ; _vrf_PLAT242_1667 ; PROBLEM: Check Low Ueq as Compared to Neighbors for C31 RESPONSE: Due to the disorder of the neighboring molecule or group this atoms shows relatively smaller atomic displacement ellipsoid. ; _vrf_PLAT411_1667 ; PROBLEM: Short Inter H...H Contact H27A .. H3F .. 1.85 Ang. RESPONSE: Both atoms are from disorderd molecule or group. ; _vrf_PLAT432_1667 ; PROBLEM: Short Inter X...Y Contact C27A .. C3F .. 3.02 Ang. RESPONSE: Both atoms are from disorderd molecule or group. ; # end Validation Reply Form _audit_creation_method 'SHELXL-97 & ZCIF' _chemical_name_systematic ; tricyclohexyl-tin nona-tin cluster ; _chemical_name_common 'tricyclohexyl-tin nona-tin cluster' _chemical_formula_moiety '3(C18 H36 K N2 O6), (C18 H33 Sn10), 2(C5 H5 N)' _chemical_formula_sum 'C82 H151 K3 N8 O18 Sn10' _chemical_formula_weight 2841.31 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' K K 0.2009 0.2494 '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' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 14.3311(6) _cell_length_b 15.2882(6) _cell_length_c 25.5544(10) _cell_angle_alpha 87.6396(7) _cell_angle_beta 86.0525(7) _cell_angle_gamma 76.5340(6) _cell_volume 5430.2(4) _cell_formula_units_Z 2 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 56258 _cell_measurement_theta_min 2.2 _cell_measurement_theta_max 31.0 _exptl_crystal_description plate _exptl_crystal_colour red _exptl_crystal_size_max 0.46 _exptl_crystal_size_mid 0.44 _exptl_crystal_size_min 0.06 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.738 _exptl_crystal_density_method ? _exptl_crystal_F_000 2800 _exptl_absorpt_coefficient_mu 2.432 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.353 _exptl_absorpt_correction_T_max 0.864 _exptl_absorpt_process_details 'SADABS (Sheldrick, 1996)' _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'three-circle diffractometer' _diffrn_measurement_method '\w and \f scans' _diffrn_detector_area_resol_mean 11.198 _diffrn_standards_decay_% 0 _diffrn_reflns_number 95384 _diffrn_reflns_av_R_equivalents 0.0273 _diffrn_reflns_av_sigmaI/netI 0.0227 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -33 _diffrn_reflns_limit_l_max 33 _diffrn_reflns_theta_min 2.29 _diffrn_reflns_theta_max 27.50 _reflns_number_total 24905 _reflns_number_gt 20634 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Apex2 (Bruker, 2005)' _computing_cell_refinement Apex2 _computing_data_reduction Apex2 _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'XSHEL (Bruker, 2004)' _computing_publication_material SHELXL-97 _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.02P)^2^+1.888P], P=(max(Fo^2^,0)+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 24905 _refine_ls_number_parameters 1575 _refine_ls_number_restraints 1783 _refine_ls_R_factor_all 0.0460 _refine_ls_R_factor_gt 0.0348 _refine_ls_wR_factor_ref 0.0799 _refine_ls_wR_factor_gt 0.0750 _refine_ls_goodness_of_fit_ref 0.999 _refine_ls_restrained_S_all 1.063 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Sn1 Sn 0.20454(2) 0.29643(2) 0.195655(11) 0.04129(7) Uani 1 1 d . . . Sn2 Sn 0.05824(3) 0.20325(2) 0.232357(13) 0.04668(8) Uani 1 1 d . . . Sn3 Sn 0.24010(3) 0.083392(19) 0.270079(12) 0.04633(8) Uani 1 1 d . . . Sn4 Sn 0.37943(2) 0.19909(2) 0.241662(13) 0.04852(8) Uani 1 1 d . . . Sn5 Sn 0.05508(2) 0.37648(2) 0.280245(14) 0.04547(8) Uani 1 1 d . . . Sn6 Sn 0.09240(2) 0.18634(2) 0.346874(12) 0.04466(8) Uani 1 1 d . . . Sn7 Sn 0.30618(2) 0.18740(2) 0.352298(12) 0.04455(8) Uani 1 1 d . . . Sn8 Sn 0.28048(2) 0.373613(18) 0.287381(11) 0.03583(6) Uani 1 1 d . . . Sn9 Sn 0.15164(3) 0.34813(2) 0.378451(12) 0.04737(8) Uani 1 1 d . . . Sn10 Sn 0.149001(19) 0.486077(17) 0.165067(11) 0.03344(6) Uani 1 1 d . . . C11 C 0.0242(3) 0.5046(3) 0.11560(17) 0.0365(8) Uani 1 1 d . . . H11 H 0.0340 0.5467 0.0858 0.044 Uiso 1 1 calc R . . C12 C -0.0706(3) 0.5457(3) 0.1446(2) 0.0547(13) Uani 1 1 d . . . H12A H -0.0689 0.6064 0.1560 0.066 Uiso 1 1 calc R . . H12B H -0.0784 0.5085 0.1766 0.066 Uiso 1 1 calc R . . C13 C -0.1572(4) 0.5533(3) 0.1118(3) 0.0670(16) Uani 1 1 d . . . H13A H -0.2169 0.5758 0.1339 0.080 Uiso 1 1 calc R . . H13B H -0.1546 0.5974 0.0826 0.080 Uiso 1 1 calc R . . C14 C -0.1599(3) 0.4636(3) 0.0897(2) 0.0473(10) Uani 1 1 d . . . H14A H -0.1703 0.4213 0.1187 0.057 Uiso 1 1 calc R . . H14B H -0.2141 0.4718 0.0665 0.057 Uiso 1 1 calc R . . C15 C -0.0666(4) 0.4246(4) 0.0588(2) 0.0583(13) Uani 1 1 d . . . H15C H -0.0595 0.4641 0.0278 0.070 Uiso 1 1 calc R . . H15D H -0.0682 0.3647 0.0461 0.070 Uiso 1 1 calc R . . C16 C 0.0187(3) 0.4158(3) 0.0923(2) 0.0498(11) Uani 1 1 d . . . H16A H 0.0786 0.3925 0.0706 0.060 Uiso 1 1 calc R . . H16B H 0.0145 0.3715 0.1212 0.060 Uiso 1 1 calc R . . C21 C 0.2682(3) 0.5004(3) 0.10742(17) 0.0394(9) Uani 1 1 d . . . H21 H 0.2617 0.5660 0.0992 0.047 Uiso 1 1 calc R . . C22 C 0.3656(3) 0.4636(4) 0.1303(2) 0.0583(13) Uani 1 1 d . . . H22C H 0.3698 0.4007 0.1428 0.070 Uiso 1 1 calc R . . H22D H 0.3706 0.4994 0.1610 0.070 Uiso 1 1 calc R . . C23 C 0.4505(4) 0.4662(4) 0.0904(2) 0.0650(15) Uani 1 1 d . . . H23A H 0.4513 0.5295 0.0812 0.078 Uiso 1 1 calc R . . H23B H 0.5116 0.4379 0.1065 0.078 Uiso 1 1 calc R . . C24 C 0.4432(4) 0.4178(4) 0.0418(2) 0.0591(14) Uani 1 1 d . . . H24A H 0.4481 0.3533 0.0505 0.071 Uiso 1 1 calc R . . H24B H 0.4973 0.4226 0.0164 0.071 Uiso 1 1 calc R . . C25 C 0.3493(3) 0.4569(3) 0.0170(2) 0.0524(11) Uani 1 1 d . . . H25A H 0.3449 0.4222 -0.0142 0.063 Uiso 1 1 calc R . . H25B H 0.3468 0.5200 0.0055 0.063 Uiso 1 1 calc R . . C26 C 0.2642(3) 0.4539(3) 0.05633(19) 0.0486(11) Uani 1 1 d . . . H26A H 0.2037 0.4829 0.0399 0.058 Uiso 1 1 calc R . . H26B H 0.2628 0.3903 0.0644 0.058 Uiso 1 1 calc R . . C31 C 0.1145(3) 0.6168(3) 0.20506(18) 0.0449(10) Uani 1 1 d U . . H31 H 0.0428 0.6301 0.2102 0.054 Uiso 1 1 calc R . . C32 C 0.1441(7) 0.6204(4) 0.2575(3) 0.109(3) Uani 1 1 d U . . H32A H 0.2150 0.6006 0.2570 0.131 Uiso 1 1 calc R . . H32B H 0.1170 0.5774 0.2803 0.131 Uiso 1 1 calc R . . C33 C 0.1133(7) 0.7135(4) 0.2816(3) 0.108(3) Uani 1 1 d U . . H33A H 0.0424 0.7303 0.2871 0.130 Uiso 1 1 calc R . . H33B H 0.1410 0.7118 0.3162 0.130 Uiso 1 1 calc R . . C34 C 0.1467(5) 0.7836(4) 0.2461(3) 0.0806(19) Uani 1 1 d U . . H34A H 0.1266 0.8436 0.2619 0.097 Uiso 1 1 calc R . . H34B H 0.2177 0.7681 0.2405 0.097 Uiso 1 1 calc R . . C35 C 0.1021(7) 0.7837(4) 0.1962(3) 0.096(2) Uani 1 1 d U . . H35A H 0.1218 0.8291 0.1719 0.115 Uiso 1 1 calc R . . H35B H 0.0313 0.8011 0.2024 0.115 Uiso 1 1 calc R . . C36 C 0.1308(7) 0.6907(4) 0.1706(2) 0.093(2) Uani 1 1 d U . . H36A H 0.0938 0.6927 0.1391 0.111 Uiso 1 1 calc R . . H36B H 0.1998 0.6785 0.1588 0.111 Uiso 1 1 calc R . . K1 K 0.24756(7) 0.98645(6) 0.97298(4) 0.03812(19) Uani 1 1 d . . . N1A N 0.2476(3) 0.8003(2) 0.94213(13) 0.0431(8) Uani 1 1 d DU . . C11A C 0.2171(4) 0.7513(3) 0.98831(18) 0.0546(12) Uani 1 1 d DU . . H11A H 0.2294 0.6867 0.9802 0.066 Uiso 1 1 calc R . . H11B H 0.1469 0.7734 0.9954 0.066 Uiso 1 1 calc R . . C12A C 0.2667(4) 0.7605(3) 1.03699(18) 0.0559(13) Uani 1 1 d DU . . H12C H 0.2476 0.7211 1.0655 0.067 Uiso 1 1 calc R . . H12D H 0.3372 0.7417 1.0300 0.067 Uiso 1 1 calc R . . O13A O 0.2410(2) 0.85127(19) 1.05272(11) 0.0454(7) Uani 1 1 d DU . . C14A C 0.2926(4) 0.8635(3) 1.09696(18) 0.0559(13) Uani 1 1 d DU . . H14C H 0.3620 0.8533 1.0867 0.067 Uiso 1 1 calc R . . H14D H 0.2839 0.8194 1.1253 0.067 Uiso 1 1 calc R . . C15A C 0.2563(4) 0.9558(3) 1.11599(17) 0.0554(12) Uani 1 1 d DU . . H15A H 0.1863 0.9666 1.1250 0.067 Uiso 1 1 calc R . . H15B H 0.2884 0.9631 1.1481 0.067 Uiso 1 1 calc R . . O16A O 0.2745(3) 1.0190(2) 1.07691(12) 0.0513(8) Uani 1 1 d DU . . C17A C 0.2404(5) 1.1086(3) 1.0943(2) 0.0626(14) Uani 1 1 d DU . . H17A H 0.2620 1.1136 1.1298 0.075 Uiso 1 1 calc R . . H17B H 0.1693 1.1248 1.0961 0.075 Uiso 1 1 calc R . . C18A C 0.2789(5) 1.1714(3) 1.0566(2) 0.0715(17) Uani 1 1 d DU . . H18A H 0.2610 1.2327 1.0708 0.086 Uiso 1 1 calc R . . H18B H 0.3500 1.1525 1.0539 0.086 Uiso 1 1 calc R . . C21A C 0.3453(4) 0.7551(3) 0.9228(2) 0.0552(12) Uani 1 1 d DU . . H21A H 0.3417 0.7010 0.9038 0.066 Uiso 1 1 calc R . . H21B H 0.3844 0.7346 0.9533 0.066 Uiso 1 1 calc R . . C22A C 0.3950(4) 0.8113(3) 0.8877(2) 0.0548(12) Uani 1 1 d DU . . H22A H 0.4574 0.7744 0.8738 0.066 Uiso 1 1 calc R . . H22B H 0.3555 0.8343 0.8576 0.066 Uiso 1 1 calc R . . O23A O 0.4109(2) 0.8856(2) 0.91595(13) 0.0541(8) Uani 1 1 d DU . . C24A C 0.4626(4) 0.9374(4) 0.8841(2) 0.0735(18) Uani 1 1 d DU . . H24C H 0.4263 0.9614 0.8530 0.088 Uiso 1 1 calc R . . H24D H 0.5253 0.8991 0.8717 0.088 Uiso 1 1 calc R . . C25A C 0.4789(4) 1.0139(5) 0.9146(3) 0.088(2) Uani 1 1 d DU . . H25C H 0.5122 0.9902 0.9467 0.105 Uiso 1 1 calc R . . H25D H 0.5201 1.0471 0.8931 0.105 Uiso 1 1 calc R . . O26A O 0.3888(3) 1.0729(2) 0.92852(16) 0.0741(12) Uani 1 1 d DU . . C27A C 0.4022(5) 1.1503(4) 0.9538(3) 0.100(3) Uani 1 1 d DU . . H27A H 0.4432 1.1814 0.9307 0.121 Uiso 1 1 calc R . . H27B H 0.4347 1.1318 0.9868 0.121 Uiso 1 1 calc R . . C28A C 0.3070(5) 1.2123(4) 0.9655(3) 0.087(2) Uani 1 1 d DU . . H28A H 0.3173 1.2685 0.9796 0.104 Uiso 1 1 calc R . . H28B H 0.2744 1.2282 0.9323 0.104 Uiso 1 1 calc R . . C31A C 0.1804(4) 0.8056(3) 0.90033(19) 0.0521(12) Uani 1 1 d DU . . H31A H 0.1695 0.7449 0.8957 0.063 Uiso 1 1 calc R . . H31B H 0.2109 0.8240 0.8670 0.063 Uiso 1 1 calc R . . C32A C 0.0855(4) 0.8694(3) 0.9104(2) 0.0582(13) Uani 1 1 d DU . . H32C H 0.0434 0.8669 0.8816 0.070 Uiso 1 1 calc R . . H32D H 0.0541 0.8521 0.9436 0.070 Uiso 1 1 calc R . . O33A O 0.0991(2) 0.9588(2) 0.91355(13) 0.0503(8) Uani 1 1 d DU . . C34A C 0.0104(4) 1.0224(4) 0.9180(2) 0.0690(16) Uani 1 1 d DU . . H34G H -0.0244 1.0123 0.9518 0.083 Uiso 1 1 calc R . . H34H H -0.0297 1.0150 0.8892 0.083 Uiso 1 1 calc R . . C35A C 0.0264(4) 1.1148(4) 0.9155(2) 0.0722(17) Uani 1 1 d DU . . H35G H 0.0628 1.1242 0.8823 0.087 Uiso 1 1 calc R . . H35H H -0.0362 1.1590 0.9163 0.087 Uiso 1 1 calc R . . O36A O 0.0786(3) 1.1282(2) 0.95864(13) 0.0599(9) Uani 1 1 d DU . . C37A C 0.0919(5) 1.2170(3) 0.9568(2) 0.0764(19) Uani 1 1 d DU . . H37A H 0.0287 1.2605 0.9574 0.092 Uiso 1 1 calc R . . H37B H 0.1289 1.2276 0.9240 0.092 Uiso 1 1 calc R . . C38A C 0.1453(4) 1.2302(3) 1.0033(2) 0.0722(18) Uani 1 1 d DU . . H38A H 0.1481 1.2942 1.0040 0.087 Uiso 1 1 calc R . . H38B H 0.1088 1.2165 1.0357 0.087 Uiso 1 1 calc R . . N2A N 0.2432(3) 1.1744(2) 1.00352(16) 0.0614(12) Uani 1 1 d DU . . K2 K 0.65969(7) 0.29576(6) 0.50415(4) 0.0440(2) Uani 1 1 d . . . N1B N 0.7193(5) 0.2621(5) 0.3894(3) 0.0864(17) Uani 0.681(4) 1 d PDU A 1 C11B C 0.6428(6) 0.3094(8) 0.3575(4) 0.105(3) Uani 0.681(4) 1 d PDU A 1 H11C H 0.6536 0.2836 0.3221 0.125 Uiso 0.681(4) 1 calc PR A 1 H11D H 0.6468 0.3732 0.3536 0.125 Uiso 0.681(4) 1 calc PR A 1 C12B C 0.5426(6) 0.3063(8) 0.3787(3) 0.085(3) Uani 0.681(4) 1 d PDU A 1 H12E H 0.4953 0.3348 0.3530 0.103 Uiso 0.681(4) 1 calc PR A 1 H12F H 0.5380 0.2431 0.3848 0.103 Uiso 0.681(4) 1 calc PR A 1 O13B O 0.5225(4) 0.3527(4) 0.4262(2) 0.0699(15) Uani 0.681(4) 1 d PDU A 1 C14B C 0.4261(5) 0.3565(7) 0.4466(3) 0.076(2) Uani 0.681(4) 1 d PDU A 1 H14E H 0.4175 0.2948 0.4543 0.091 Uiso 0.681(4) 1 calc PR A 1 H14F H 0.3805 0.3850 0.4201 0.091 Uiso 0.681(4) 1 calc PR A 1 C15B C 0.4058(7) 0.4087(7) 0.4948(3) 0.090(3) Uani 0.681(4) 1 d PDU A 1 H15E H 0.4204 0.4685 0.4882 0.108 Uiso 0.681(4) 1 calc PR A 1 H15F H 0.3370 0.4176 0.5064 0.108 Uiso 0.681(4) 1 calc PR A 1 O16B O 0.4631(4) 0.3612(4) 0.5338(2) 0.0751(17) Uani 0.681(4) 1 d PDU A 1 C17B C 0.4412(7) 0.4066(7) 0.5816(3) 0.095(3) Uani 0.681(4) 1 d PDU A 1 H17C H 0.3713 0.4184 0.5909 0.114 Uiso 0.681(4) 1 calc PR A 1 H17D H 0.4603 0.4649 0.5784 0.114 Uiso 0.681(4) 1 calc PR A 1 C18B C 0.4956(6) 0.3479(8) 0.6229(4) 0.107(3) Uani 0.681(4) 1 d PDU A 1 H18C H 0.4745 0.3749 0.6576 0.129 Uiso 0.681(4) 1 calc PR A 1 H18D H 0.4794 0.2884 0.6235 0.129 Uiso 0.681(4) 1 calc PR A 1 C31B C 0.7358(8) 0.1656(6) 0.3813(4) 0.107(3) Uani 0.681(4) 1 d PDU A 1 H31C H 0.6727 0.1506 0.3790 0.128 Uiso 0.681(4) 1 calc PR A 1 H31D H 0.7718 0.1522 0.3470 0.128 Uiso 0.681(4) 1 calc PR A 1 C32B C 0.7877(8) 0.1068(6) 0.4209(4) 0.106(3) Uani 0.681(4) 1 d PDU A 1 H32E H 0.8499 0.1225 0.4253 0.127 Uiso 0.681(4) 1 calc PR A 1 H32F H 0.8008 0.0435 0.4099 0.127 Uiso 0.681(4) 1 calc PR A 1 O33B O 0.7296(5) 0.1172(4) 0.4706(3) 0.0864(19) Uani 0.681(4) 1 d PDU A 1 C34B C 0.7784(9) 0.0603(7) 0.5085(4) 0.104(3) Uani 0.681(4) 1 d PDU A 1 H34C H 0.8402 0.0763 0.5135 0.124 Uiso 0.681(4) 1 calc PR A 1 H34D H 0.7927 -0.0026 0.4967 0.124 Uiso 0.681(4) 1 calc PR A 1 C35B C 0.7192(10) 0.0674(5) 0.5598(4) 0.103(3) Uani 0.681(4) 1 d PDU A 1 H35C H 0.6568 0.0526 0.5548 0.124 Uiso 0.681(4) 1 calc PR A 1 H35D H 0.7533 0.0241 0.5859 0.124 Uiso 0.681(4) 1 calc PR A 1 O36B O 0.7034(5) 0.1566(4) 0.5784(2) 0.0842(16) Uani 0.681(4) 1 d PDU A 1 C37B C 0.6458(11) 0.1684(7) 0.6255(4) 0.119(4) Uani 0.681(4) 1 d PDU A 1 H37C H 0.6703 0.1190 0.6509 0.143 Uiso 0.681(4) 1 calc PR A 1 H37D H 0.5789 0.1670 0.6188 0.143 Uiso 0.681(4) 1 calc PR A 1 C38B C 0.6478(9) 0.2570(7) 0.6478(4) 0.109(3) Uani 0.681(4) 1 d PDU A 1 H38C H 0.6148 0.2615 0.6832 0.130 Uiso 0.681(4) 1 calc PR A 1 H38D H 0.7155 0.2594 0.6515 0.130 Uiso 0.681(4) 1 calc PR A 1 C51B C 0.8112(7) 0.2894(8) 0.3765(4) 0.107(3) Uani 0.681(4) 1 d PDU A 1 H51A H 0.8643 0.2414 0.3893 0.128 Uiso 0.681(4) 1 calc PR A 1 H51B H 0.8211 0.2941 0.3379 0.128 Uiso 0.681(4) 1 calc PR A 1 C52B C 0.8171(10) 0.3755(8) 0.3989(4) 0.126(4) Uani 0.681(4) 1 d PDU A 1 H52A H 0.8776 0.3918 0.3858 0.151 Uiso 0.681(4) 1 calc PR A 1 H52B H 0.7625 0.4241 0.3882 0.151 Uiso 0.681(4) 1 calc PR A 1 O53B O 0.8142(6) 0.3651(6) 0.4551(3) 0.120(3) Uani 0.681(4) 1 d PDU A 1 C54B C 0.8400(10) 0.4334(9) 0.4783(4) 0.124(4) Uani 0.681(4) 1 d PDU A 1 H54A H 0.7984 0.4913 0.4670 0.149 Uiso 0.681(4) 1 calc PR A 1 H54B H 0.9072 0.4339 0.4666 0.149 Uiso 0.681(4) 1 calc PR A 1 C55B C 0.8319(9) 0.4250(11) 0.5355(4) 0.101(4) Uani 0.681(4) 1 d PDU A 1 H55A H 0.8786 0.3705 0.5473 0.122 Uiso 0.681(4) 1 calc PR A 1 H55B H 0.8475 0.4779 0.5509 0.122 Uiso 0.681(4) 1 calc PR A 1 O56B O 0.7378(5) 0.4192(4) 0.5535(2) 0.0875(19) Uani 0.681(4) 1 d PDU A 1 C57B C 0.7298(7) 0.4171(8) 0.6080(3) 0.093(3) Uani 0.681(4) 1 d PDU A 1 H57A H 0.7494 0.4696 0.6213 0.112 Uiso 0.681(4) 1 calc PR A 1 H57B H 0.7732 0.3618 0.6214 0.112 Uiso 0.681(4) 1 calc PR A 1 C58B C 0.6270(7) 0.4188(7) 0.6275(4) 0.092(3) Uani 0.681(4) 1 d PDU A 1 H58A H 0.6198 0.4266 0.6659 0.110 Uiso 0.681(4) 1 calc PR A 1 H58B H 0.5829 0.4705 0.6108 0.110 Uiso 0.681(4) 1 calc PR A 1 N2B N 0.6012(5) 0.3351(5) 0.6150(2) 0.0848(17) Uani 0.681(4) 1 d PDU A 1 N3B N 0.7644(7) 0.3069(8) 0.4030(4) 0.0864(17) Uani 0.319(4) 1 d PDU A 2 C21B C 0.6986(9) 0.3723(11) 0.3716(7) 0.099(4) Uani 0.319(4) 1 d PDU A 2 H21C H 0.7260 0.3705 0.3349 0.119 Uiso 0.319(4) 1 calc PR A 2 H21D H 0.6955 0.4330 0.3846 0.119 Uiso 0.319(4) 1 calc PR A 2 C22B C 0.5982(10) 0.3592(17) 0.3715(5) 0.098(5) Uani 0.319(4) 1 d PDU A 2 H22E H 0.5602 0.4054 0.3482 0.117 Uiso 0.319(4) 1 calc PR A 2 H22F H 0.5996 0.2993 0.3578 0.117 Uiso 0.319(4) 1 calc PR A 2 O23B O 0.5540(7) 0.3661(9) 0.4227(4) 0.0699(15) Uani 0.319(4) 1 d PDU A 2 C24B C 0.4614(8) 0.3443(12) 0.4262(5) 0.085(4) Uani 0.319(4) 1 d PDU A 2 H24E H 0.4688 0.2786 0.4231 0.102 Uiso 0.319(4) 1 calc PR A 2 H24F H 0.4221 0.3756 0.3977 0.102 Uiso 0.319(4) 1 calc PR A 2 C25B C 0.4148(8) 0.3737(12) 0.4776(5) 0.087(5) Uani 0.319(4) 1 d PDU A 2 H25E H 0.4150 0.4377 0.4819 0.105 Uiso 0.319(4) 1 calc PR A 2 H25F H 0.3471 0.3685 0.4791 0.105 Uiso 0.319(4) 1 calc PR A 2 O26B O 0.4621(6) 0.3218(8) 0.5186(4) 0.0751(17) Uani 0.319(4) 1 d PDU A 2 C27B C 0.4158(11) 0.3503(13) 0.5682(5) 0.088(4) Uani 0.319(4) 1 d PDU A 2 H27C H 0.3466 0.3507 0.5684 0.106 Uiso 0.319(4) 1 calc PR A 2 H27D H 0.4219 0.4120 0.5747 0.106 Uiso 0.319(4) 1 calc PR A 2 C28B C 0.4623(9) 0.2864(11) 0.6104(5) 0.078(3) Uani 0.319(4) 1 d PDU A 2 H28C H 0.4260 0.3020 0.6445 0.093 Uiso 0.319(4) 1 calc PR A 2 H28D H 0.4593 0.2243 0.6024 0.093 Uiso 0.319(4) 1 calc PR A 2 C41B C 0.7829(16) 0.2166(9) 0.3818(6) 0.107(4) Uani 0.319(4) 1 d PDU A 2 H41A H 0.7208 0.2027 0.3748 0.128 Uiso 0.319(4) 1 calc PR A 2 H41B H 0.8211 0.2155 0.3479 0.128 Uiso 0.319(4) 1 calc PR A 2 C42B C 0.8342(13) 0.1469(13) 0.4170(7) 0.112(6) Uani 0.319(4) 1 d PDU A 2 H42A H 0.8887 0.1662 0.4310 0.134 Uiso 0.319(4) 1 calc PR A 2 H42B H 0.8598 0.0903 0.3980 0.134 Uiso 0.319(4) 1 calc PR A 2 O43B O 0.7656(8) 0.1329(7) 0.4598(4) 0.0864(19) Uani 0.319(4) 1 d PDU A 2 C44B C 0.8125(15) 0.0706(17) 0.4958(7) 0.121(6) Uani 0.319(4) 1 d PDU A 2 H44A H 0.8622 0.0941 0.5120 0.145 Uiso 0.319(4) 1 calc PR A 2 H44B H 0.8441 0.0138 0.4783 0.145 Uiso 0.319(4) 1 calc PR A 2 C45B C 0.737(2) 0.0539(10) 0.5374(8) 0.104(6) Uani 0.319(4) 1 d PDU A 2 H45A H 0.6823 0.0405 0.5205 0.125 Uiso 0.319(4) 1 calc PR A 2 H45B H 0.7653 0.0016 0.5601 0.125 Uiso 0.319(4) 1 calc PR A 2 O46B O 0.7059(9) 0.1318(7) 0.5680(4) 0.0842(16) Uani 0.319(4) 1 d PDU A 2 C47B C 0.6404(16) 0.1252(11) 0.6103(8) 0.102(5) Uani 0.319(4) 1 d PDU A 2 H47A H 0.6683 0.0731 0.6331 0.122 Uiso 0.319(4) 1 calc PR A 2 H47B H 0.5811 0.1143 0.5969 0.122 Uiso 0.319(4) 1 calc PR A 2 C48B C 0.6152(14) 0.2079(10) 0.6422(6) 0.097(5) Uani 0.319(4) 1 d PDU A 2 H48A H 0.5746 0.1964 0.6734 0.116 Uiso 0.319(4) 1 calc PR A 2 H48B H 0.6751 0.2190 0.6547 0.116 Uiso 0.319(4) 1 calc PR A 2 C61B C 0.8553(10) 0.3315(12) 0.4093(6) 0.082(4) Uani 0.319(4) 1 d PDU A 2 H61A H 0.8779 0.3524 0.3745 0.098 Uiso 0.319(4) 1 calc PR A 2 H61B H 0.9027 0.2760 0.4190 0.098 Uiso 0.319(4) 1 calc PR A 2 C62B C 0.8575(14) 0.4000(12) 0.4473(5) 0.080(4) Uani 0.319(4) 1 d PDU A 2 H62A H 0.9251 0.4021 0.4516 0.096 Uiso 0.319(4) 1 calc PR A 2 H62B H 0.8236 0.4597 0.4337 0.096 Uiso 0.319(4) 1 calc PR A 2 O63B O 0.8141(6) 0.3826(6) 0.4968(4) 0.064(3) Uani 0.319(4) 1 d PDU A 2 C64B C 0.8201(17) 0.4449(14) 0.5333(5) 0.063(4) Uani 0.319(4) 1 d PDU A 2 H64A H 0.7781 0.5039 0.5242 0.076 Uiso 0.319(4) 1 calc PR A 2 H64B H 0.8870 0.4521 0.5331 0.076 Uiso 0.319(4) 1 calc PR A 2 C65B C 0.7898(9) 0.4142(14) 0.5862(5) 0.076(4) Uani 0.319(4) 1 d PDU A 2 H65A H 0.8294 0.3537 0.5946 0.091 Uiso 0.319(4) 1 calc PR A 2 H65B H 0.7987 0.4561 0.6129 0.091 Uiso 0.319(4) 1 calc PR A 2 O66B O 0.6908(8) 0.4112(7) 0.5866(4) 0.072(3) Uani 0.319(4) 1 d PDU A 2 C67B C 0.6609(13) 0.3947(15) 0.6387(5) 0.084(5) Uani 0.319(4) 1 d PDU A 2 H67A H 0.6591 0.4476 0.6602 0.101 Uiso 0.319(4) 1 calc PR A 2 H67B H 0.7060 0.3421 0.6538 0.101 Uiso 0.319(4) 1 calc PR A 2 C68B C 0.5618(11) 0.3767(10) 0.6384(8) 0.097(5) Uani 0.319(4) 1 d PDU A 2 H68A H 0.5334 0.3768 0.6749 0.116 Uiso 0.319(4) 1 calc PR A 2 H68B H 0.5202 0.4255 0.6183 0.116 Uiso 0.319(4) 1 calc PR A 2 N4B N 0.5645(8) 0.2898(8) 0.6150(3) 0.0848(17) Uani 0.319(4) 1 d PDU A 2 K3 K 0.80350(8) 0.85613(7) 0.34778(4) 0.0480(2) Uani 1 1 d . . . N1C N 0.8314(7) 0.7529(7) 0.4472(4) 0.0627(14) Uani 0.477(3) 1 d PU B 1 C11C C 0.8925(17) 0.796(2) 0.4805(10) 0.104(5) Uani 0.477(3) 1 d PU B 1 H11E H 0.8498 0.8508 0.4951 0.125 Uiso 0.477(3) 1 calc PR B 1 H11F H 0.9107 0.7537 0.5107 0.125 Uiso 0.477(3) 1 calc PR B 1 C12C C 0.9714(11) 0.8180(10) 0.4615(6) 0.082(3) Uani 0.477(3) 1 d PU B 1 H12G H 1.0204 0.7630 0.4519 0.099 Uiso 0.477(3) 1 calc PR B 1 H12H H 0.9970 0.8485 0.4888 0.099 Uiso 0.477(3) 1 calc PR B 1 O13C O 0.9546(7) 0.8735(7) 0.4187(4) 0.081(3) Uani 0.477(3) 1 d PU B 1 C14C C 1.0350(11) 0.8959(13) 0.3931(7) 0.081(3) Uani 0.477(3) 1 d PU B 1 H14G H 1.0641 0.9269 0.4187 0.098 Uiso 0.477(3) 1 calc PR B 1 H14H H 1.0820 0.8388 0.3850 0.098 Uiso 0.477(3) 1 calc PR B 1 C15C C 1.0280(11) 0.9450(12) 0.3503(7) 0.084(3) Uani 0.477(3) 1 d PU B 1 H15G H 1.0910 0.9295 0.3303 0.100 Uiso 0.477(3) 1 calc PR B 1 H15H H 1.0176 1.0085 0.3605 0.100 Uiso 0.477(3) 1 calc PR B 1 O16C O 0.9581(7) 0.9403(7) 0.3165(4) 0.078(2) Uani 0.477(3) 1 d PU B 1 C17C C 0.9519(13) 0.9958(13) 0.2722(7) 0.066(3) Uani 0.477(3) 1 d PU B 1 H17E H 0.9204 1.0579 0.2826 0.079 Uiso 0.477(3) 1 calc PR B 1 H17F H 1.0179 0.9962 0.2580 0.079 Uiso 0.477(3) 1 calc PR B 1 C18C C 0.9021(12) 0.9720(11) 0.2328(6) 0.093(3) Uani 0.477(3) 1 d PU B 1 H18E H 0.9391 0.9139 0.2188 0.111 Uiso 0.477(3) 1 calc PR B 1 H18F H 0.8987 1.0176 0.2040 0.111 Uiso 0.477(3) 1 calc PR B 1 C31C C 0.7390(11) 0.7519(11) 0.4698(6) 0.088(3) Uani 0.477(3) 1 d PU B 1 H31E H 0.7464 0.7259 0.5058 0.106 Uiso 0.477(3) 1 calc PR B 1 H31F H 0.7125 0.7105 0.4494 0.106 Uiso 0.477(3) 1 calc PR B 1 C32C C 0.6678(10) 0.8375(9) 0.4729(5) 0.068(3) Uani 0.477(3) 1 d PU B 1 H32G H 0.6051 0.8265 0.4866 0.081 Uiso 0.477(3) 1 calc PR B 1 H32H H 0.6879 0.8768 0.4977 0.081 Uiso 0.477(3) 1 calc PR B 1 O33C O 0.6574(7) 0.8817(7) 0.4225(4) 0.088(3) Uani 0.477(3) 1 d PU B 1 C34C C 0.586(2) 0.9594(15) 0.4241(8) 0.078(4) Uani 0.477(3) 1 d PU B 1 H34E H 0.6005 1.0009 0.4493 0.093 Uiso 0.477(3) 1 calc PR B 1 H34F H 0.5240 0.9445 0.4365 0.093 Uiso 0.477(3) 1 calc PR B 1 C35C C 0.5750(13) 1.0049(15) 0.3714(8) 0.117(5) Uani 0.477(3) 1 d PU B 1 H35E H 0.5316 0.9771 0.3525 0.140 Uiso 0.477(3) 1 calc PR B 1 H35F H 0.5410 1.0683 0.3771 0.140 Uiso 0.477(3) 1 calc PR B 1 O36C O 0.6521(6) 1.0060(6) 0.3387(3) 0.068(2) Uani 0.477(3) 1 d PU B 1 C37C C 0.6450(12) 1.0491(12) 0.2865(7) 0.104(4) Uani 0.477(3) 1 d PU B 1 H37E H 0.6146 1.1138 0.2905 0.125 Uiso 0.477(3) 1 calc PR B 1 H37F H 0.6019 1.0227 0.2666 0.125 Uiso 0.477(3) 1 calc PR B 1 C38C C 0.7365(15) 1.0411(12) 0.2554(7) 0.089(4) Uani 0.477(3) 1 d PU B 1 H38E H 0.7202 1.0654 0.2198 0.107 Uiso 0.477(3) 1 calc PR B 1 H38F H 0.7702 1.0827 0.2707 0.107 Uiso 0.477(3) 1 calc PR B 1 C51C C 0.8859(18) 0.6637(14) 0.4376(9) 0.093(4) Uani 0.477(3) 1 d PU B 1 H51C H 0.8827 0.6261 0.4699 0.111 Uiso 0.477(3) 1 calc PR B 1 H51D H 0.9541 0.6652 0.4295 0.111 Uiso 0.477(3) 1 calc PR B 1 C52C C 0.8501(12) 0.6200(9) 0.3920(6) 0.077(3) Uani 0.477(3) 1 d PU B 1 H52C H 0.8931 0.5600 0.3859 0.093 Uiso 0.477(3) 1 calc PR B 1 H52D H 0.7849 0.6111 0.4021 0.093 Uiso 0.477(3) 1 calc PR B 1 O53C O 0.8471(12) 0.6687(8) 0.3479(6) 0.0711(12) Uani 0.477(3) 1 d PU B 1 C54C C 0.8027(12) 0.6363(11) 0.3051(7) 0.077(3) Uani 0.477(3) 1 d PU B 1 H54C H 0.8245 0.5700 0.3036 0.092 Uiso 0.477(3) 1 calc PR B 1 H54D H 0.7320 0.6516 0.3116 0.092 Uiso 0.477(3) 1 calc PR B 1 C55C C 0.8279(11) 0.6759(9) 0.2565(6) 0.072(3) Uani 0.477(3) 1 d PU B 1 H55C H 0.8006 0.6504 0.2277 0.087 Uiso 0.477(3) 1 calc PR B 1 H55D H 0.8987 0.6613 0.2503 0.087 Uiso 0.477(3) 1 calc PR B 1 O56C O 0.7918(9) 0.7737(7) 0.2561(4) 0.0677(19) Uani 0.477(3) 1 d PU B 1 C57C C 0.8132(13) 0.8133(10) 0.2084(6) 0.089(4) Uani 0.477(3) 1 d PU B 1 H57C H 0.7861 0.7865 0.1800 0.107 Uiso 0.477(3) 1 calc PR B 1 H57D H 0.8838 0.8008 0.2015 0.107 Uiso 0.477(3) 1 calc PR B 1 C58C C 0.7727(12) 0.9134(10) 0.2080(5) 0.084(3) Uani 0.477(3) 1 d PU B 1 H58C H 0.7918 0.9385 0.1737 0.101 Uiso 0.477(3) 1 calc PR B 1 H58D H 0.7017 0.9244 0.2105 0.101 Uiso 0.477(3) 1 calc PR B 1 N2C N 0.8012(9) 0.9631(8) 0.2489(4) 0.0739(15) Uani 0.477(3) 1 d PU B 1 N3C N 0.9133(5) 0.7607(5) 0.4336(3) 0.0627(14) Uani 0.523(3) 1 d PDU B 2 C21C C 1.0107(6) 0.7727(7) 0.4229(5) 0.077(3) Uani 0.523(3) 1 d PDU B 2 H21E H 1.0437 0.7282 0.3966 0.092 Uiso 0.523(3) 1 calc PR B 2 H21F H 1.0452 0.7582 0.4556 0.092 Uiso 0.523(3) 1 calc PR B 2 C22C C 1.0207(9) 0.8629(8) 0.4035(4) 0.068(3) Uani 0.523(3) 1 d PDU B 2 H22G H 0.9920 0.9078 0.4303 0.081 Uiso 0.523(3) 1 calc PR B 2 H22H H 1.0897 0.8628 0.3978 0.081 Uiso 0.523(3) 1 calc PR B 2 O23C O 0.9751(4) 0.8876(4) 0.3562(2) 0.0568(16) Uani 0.523(3) 1 d PDU B 2 C24C C 0.9850(7) 0.9743(6) 0.3371(4) 0.056(2) Uani 0.523(3) 1 d PDU B 2 H24G H 1.0537 0.9760 0.3345 0.067 Uiso 0.523(3) 1 calc PR B 2 H24H H 0.9506 1.0207 0.3619 0.067 Uiso 0.523(3) 1 calc PR B 2 C25C C 0.9457(7) 0.9936(10) 0.2857(4) 0.057(3) Uani 0.523(3) 1 d PDU B 2 H25G H 0.9559 1.0524 0.2721 0.069 Uiso 0.523(3) 1 calc PR B 2 H25H H 0.9801 0.9469 0.2610 0.069 Uiso 0.523(3) 1 calc PR B 2 O26C O 0.8468(4) 0.9955(4) 0.2882(2) 0.0533(15) Uani 0.523(3) 1 d PDU B 2 C27C C 0.8028(8) 1.0267(9) 0.2415(4) 0.076(3) Uani 0.523(3) 1 d PDU B 2 H27E H 0.8323 0.9860 0.2127 0.091 Uiso 0.523(3) 1 calc PR B 2 H27F H 0.8129 1.0874 0.2321 0.091 Uiso 0.523(3) 1 calc PR B 2 C28C C 0.6958(7) 1.0305(6) 0.2483(5) 0.069(3) Uani 0.523(3) 1 d PDU B 2 H28E H 0.6670 1.0705 0.2775 0.083 Uiso 0.523(3) 1 calc PR B 2 H28F H 0.6648 1.0564 0.2159 0.083 Uiso 0.523(3) 1 calc PR B 2 C41C C 0.8712(8) 0.8006(12) 0.4842(5) 0.073(3) Uani 0.523(3) 1 d PDU B 2 H41C H 0.8999 0.7603 0.5131 0.087 Uiso 0.523(3) 1 calc PR B 2 H41D H 0.8893 0.8588 0.4872 0.087 Uiso 0.523(3) 1 calc PR B 2 C42C C 0.7672(7) 0.8158(7) 0.4911(3) 0.067(2) Uani 0.523(3) 1 d PDU B 2 H42C H 0.7453 0.8381 0.5267 0.081 Uiso 0.523(3) 1 calc PR B 2 H42D H 0.7475 0.7587 0.4872 0.081 Uiso 0.523(3) 1 calc PR B 2 O43C O 0.7233(4) 0.8824(5) 0.4516(2) 0.0682(19) Uani 0.523(3) 1 d PDU B 2 C44C C 0.6233(6) 0.9033(8) 0.4607(4) 0.077(3) Uani 0.523(3) 1 d PDU B 2 H44C H 0.6049 0.9258 0.4966 0.093 Uiso 0.523(3) 1 calc PR B 2 H44D H 0.5975 0.8494 0.4567 0.093 Uiso 0.523(3) 1 calc PR B 2 C45C C 0.5845(17) 0.9757(11) 0.4200(4) 0.074(4) Uani 0.523(3) 1 d PDU B 2 H45C H 0.5151 1.0007 0.4279 0.088 Uiso 0.523(3) 1 calc PR B 2 H45D H 0.6184 1.0252 0.4205 0.088 Uiso 0.523(3) 1 calc PR B 2 O46C O 0.5999(4) 0.9355(5) 0.3697(2) 0.071(2) Uani 0.523(3) 1 d PDU B 2 C47C C 0.5520(8) 0.9944(7) 0.3308(4) 0.080(3) Uani 0.523(3) 1 d PDU B 2 H47C H 0.5726 1.0519 0.3299 0.096 Uiso 0.523(3) 1 calc PR B 2 H47D H 0.4817 1.0075 0.3392 0.096 Uiso 0.523(3) 1 calc PR B 2 C48C C 0.5749(6) 0.9519(7) 0.2785(4) 0.074(2) Uani 0.523(3) 1 d PDU B 2 H48C H 0.5581 0.8925 0.2806 0.089 Uiso 0.523(3) 1 calc PR B 2 H48D H 0.5342 0.9898 0.2525 0.089 Uiso 0.523(3) 1 calc PR B 2 C61C C 0.9114(11) 0.6645(7) 0.4358(5) 0.073(3) Uani 0.523(3) 1 d PDU B 2 H61C H 0.8487 0.6584 0.4524 0.088 Uiso 0.523(3) 1 calc PR B 2 H61D H 0.9621 0.6320 0.4586 0.088 Uiso 0.523(3) 1 calc PR B 2 C62C C 0.9259(9) 0.6205(7) 0.3845(4) 0.081(3) Uani 0.523(3) 1 d PDU B 2 H62C H 0.9869 0.6283 0.3664 0.097 Uiso 0.523(3) 1 calc PR B 2 H62D H 0.9298 0.5552 0.3898 0.097 Uiso 0.523(3) 1 calc PR B 2 O63C O 0.8467(10) 0.6603(6) 0.3532(4) 0.0711(12) Uani 0.523(3) 1 d PDU B 2 C64C C 0.8605(9) 0.6183(7) 0.3049(4) 0.075(3) Uani 0.523(3) 1 d PDU B 2 H64C H 0.8686 0.5526 0.3103 0.090 Uiso 0.523(3) 1 calc PR B 2 H64D H 0.9191 0.6295 0.2856 0.090 Uiso 0.523(3) 1 calc PR B 2 C65C C 0.7754(9) 0.6556(6) 0.2744(5) 0.072(3) Uani 0.523(3) 1 d PDU B 2 H65C H 0.7796 0.6212 0.2420 0.086 Uiso 0.523(3) 1 calc PR B 2 H65D H 0.7163 0.6499 0.2954 0.086 Uiso 0.523(3) 1 calc PR B 2 O66C O 0.7708(7) 0.7462(5) 0.2613(3) 0.0677(19) Uani 0.523(3) 1 d PDU B 2 C67C C 0.7001(9) 0.7843(6) 0.2277(5) 0.085(3) Uani 0.523(3) 1 d PDU B 2 H67C H 0.6361 0.7831 0.2446 0.102 Uiso 0.523(3) 1 calc PR B 2 H67D H 0.7092 0.7495 0.1952 0.102 Uiso 0.523(3) 1 calc PR B 2 C68C C 0.7057(9) 0.8807(6) 0.2145(3) 0.075(2) Uani 0.523(3) 1 d PDU B 2 H68C H 0.7724 0.8818 0.2021 0.090 Uiso 0.523(3) 1 calc PR B 2 H68D H 0.6635 0.9043 0.1856 0.090 Uiso 0.523(3) 1 calc PR B 2 N4C N 0.6767(5) 0.9393(5) 0.2594(3) 0.0739(15) Uani 0.523(3) 1 d PDU B 2 N1D N 0.5763(5) 0.4273(6) 0.2359(3) 0.123(2) Uani 1 1 d U . . C2D C 0.6018(6) 0.3387(7) 0.2245(3) 0.097(2) Uani 1 1 d U . . H2D H 0.5509 0.3094 0.2216 0.117 Uiso 1 1 calc R . . C3D C 0.6851(6) 0.2917(6) 0.2174(3) 0.0902(19) Uani 1 1 d U . . H3D H 0.6961 0.2306 0.2078 0.108 Uiso 1 1 calc R . . C4D C 0.7563(5) 0.3288(5) 0.2236(2) 0.0803(16) Uani 1 1 d U . . H4D H 0.8196 0.2921 0.2194 0.096 Uiso 1 1 calc R . . C5D C 0.7467(6) 0.4148(6) 0.2355(3) 0.092(2) Uani 1 1 d U . . H5D H 0.8020 0.4380 0.2386 0.110 Uiso 1 1 calc R . . C6D C 0.6555(7) 0.4702(6) 0.2432(4) 0.120(3) Uani 1 1 d U . . H6D H 0.6453 0.5314 0.2525 0.144 Uiso 1 1 calc R . . N1E N 0.5163(13) 0.7981(12) 0.1580(7) 0.089(5) Uani 0.279(4) 1 d PGU C 1 C2E C 0.5243(14) 0.7065(12) 0.1526(8) 0.091(6) Uani 0.279(4) 1 d PGU C 1 H2E H 0.5711 0.6738 0.1282 0.109 Uiso 0.279(4) 1 calc PR C 1 C3E C 0.4639(17) 0.6629(11) 0.1830(10) 0.101(6) Uani 0.279(4) 1 d PGU C 1 H3E H 0.4694 0.6003 0.1793 0.121 Uiso 0.279(4) 1 calc PR C 1 C4E C 0.3955(17) 0.7108(15) 0.2188(9) 0.108(7) Uani 0.279(4) 1 d PGU C 1 H4E H 0.3542 0.6810 0.2396 0.130 Uiso 0.279(4) 1 calc PR C 1 C5E C 0.3875(15) 0.8024(14) 0.2242(8) 0.100(7) Uani 0.279(4) 1 d PGU C 1 H5E H 0.3407 0.8352 0.2487 0.120 Uiso 0.279(4) 1 calc PR C 1 C6E C 0.4479(14) 0.8461(10) 0.1938(8) 0.080(5) Uani 0.279(4) 1 d PGU C 1 H6E H 0.4424 0.9087 0.1975 0.096 Uiso 0.279(4) 1 calc PR C 1 N1F N 0.4277(13) 0.7671(14) 0.2105(8) 0.123(6) Uani 0.367(9) 1 d PGU D 3 C2F C 0.4956(16) 0.8069(11) 0.1838(9) 0.135(8) Uani 0.367(9) 1 d PGU D 3 H2F H 0.4934 0.8687 0.1884 0.162 Uiso 0.367(9) 1 calc PR D 3 C3F C 0.5667(15) 0.7564(15) 0.1504(9) 0.152(8) Uani 0.367(9) 1 d PGU D 3 H3F H 0.6131 0.7836 0.1322 0.183 Uiso 0.367(9) 1 calc PR D 3 C4F C 0.5699(13) 0.6659(15) 0.1437(7) 0.122(7) Uani 0.367(9) 1 d PGU D 3 H4F H 0.6185 0.6314 0.1208 0.146 Uiso 0.367(9) 1 calc PR D 3 C5F C 0.5020(17) 0.6261(11) 0.1703(9) 0.133(7) Uani 0.367(9) 1 d PGU D 3 H5F H 0.5042 0.5643 0.1657 0.159 Uiso 0.367(9) 1 calc PR D 3 C6F C 0.4310(15) 0.6766(15) 0.2037(9) 0.138(8) Uani 0.367(9) 1 d PGU D 3 H6F H 0.3846 0.6494 0.2220 0.166 Uiso 0.367(9) 1 calc PR D 3 N1G N 0.4032(10) 0.8295(11) 0.2173(7) 0.108(6) Uani 0.354(8) 1 d PGU E 4 C2G C 0.4734(12) 0.8579(9) 0.2425(6) 0.100(6) Uani 0.354(8) 1 d PGU E 4 H2G H 0.4576 0.9132 0.2605 0.120 Uiso 0.354(8) 1 calc PR E 4 C3G C 0.5668(11) 0.8055(13) 0.2415(7) 0.129(7) Uani 0.354(8) 1 d PGU E 4 H3G H 0.6148 0.8249 0.2588 0.155 Uiso 0.354(8) 1 calc PR E 4 C4G C 0.5900(10) 0.7247(12) 0.2153(8) 0.135(7) Uani 0.354(8) 1 d PGU E 4 H4G H 0.6538 0.6889 0.2146 0.162 Uiso 0.354(8) 1 calc PR E 4 C5G C 0.5198(14) 0.6963(10) 0.1901(7) 0.122(7) Uani 0.354(8) 1 d PGU E 4 H5G H 0.5356 0.6411 0.1722 0.146 Uiso 0.354(8) 1 calc PR E 4 C6G C 0.4264(12) 0.7487(12) 0.1911(7) 0.119(7) Uani 0.354(8) 1 d PGU E 4 H6G H 0.3784 0.7293 0.1739 0.142 Uiso 0.354(8) 1 calc PR E 4 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 0.05700(18) 0.04164(15) 0.02933(14) 0.00845(11) -0.00991(12) -0.01924(13) Sn2 0.0590(2) 0.04374(16) 0.04520(17) 0.00601(13) -0.01612(14) -0.02540(14) Sn3 0.0711(2) 0.02633(13) 0.03861(16) 0.00131(11) -0.00608(14) -0.00488(13) Sn4 0.04680(18) 0.04211(16) 0.04767(18) -0.00005(13) 0.00989(14) 0.00409(13) Sn5 0.03956(16) 0.03564(15) 0.05815(19) -0.00081(13) -0.00729(14) -0.00133(12) Sn6 0.05928(19) 0.04139(16) 0.03662(15) 0.00542(12) 0.00306(13) -0.02116(14) Sn7 0.05323(18) 0.04328(16) 0.03472(15) 0.00908(12) -0.01346(13) -0.00483(13) Sn8 0.04041(15) 0.03433(14) 0.03469(14) -0.00347(11) -0.00255(11) -0.01205(11) Sn9 0.0603(2) 0.04829(17) 0.03479(15) -0.01256(13) 0.00750(14) -0.01608(15) Sn10 0.03239(13) 0.02450(12) 0.04393(15) -0.00053(10) -0.00439(11) -0.00704(10) C11 0.036(2) 0.0315(19) 0.043(2) 0.0056(16) -0.0058(17) -0.0104(16) C12 0.038(2) 0.044(3) 0.081(4) -0.021(2) -0.012(2) -0.0009(19) C13 0.043(3) 0.047(3) 0.110(5) -0.012(3) -0.026(3) 0.000(2) C14 0.040(2) 0.048(3) 0.056(3) 0.002(2) -0.011(2) -0.013(2) C15 0.052(3) 0.085(4) 0.046(3) -0.015(3) -0.002(2) -0.030(3) C16 0.036(2) 0.052(3) 0.063(3) -0.024(2) -0.001(2) -0.0089(19) C21 0.036(2) 0.0308(19) 0.051(2) 0.0078(17) -0.0059(18) -0.0087(16) C22 0.037(2) 0.085(4) 0.054(3) 0.016(3) -0.008(2) -0.017(2) C23 0.035(3) 0.093(4) 0.067(4) 0.021(3) -0.008(2) -0.018(3) C24 0.042(3) 0.060(3) 0.066(3) 0.017(3) 0.011(2) -0.003(2) C25 0.047(3) 0.054(3) 0.055(3) 0.001(2) 0.006(2) -0.013(2) C26 0.040(2) 0.053(3) 0.054(3) -0.003(2) 0.000(2) -0.014(2) C31 0.049(2) 0.038(2) 0.051(3) -0.0080(19) -0.003(2) -0.0154(19) C32 0.195(7) 0.052(3) 0.069(4) -0.005(3) -0.028(5) 0.002(4) C33 0.190(7) 0.056(4) 0.065(4) -0.012(3) -0.027(4) 0.006(4) C34 0.061(3) 0.057(3) 0.128(5) -0.035(3) -0.010(3) -0.016(3) C35 0.169(7) 0.036(3) 0.078(4) -0.005(3) -0.013(4) -0.012(4) C36 0.176(7) 0.040(3) 0.059(3) 0.001(2) -0.013(4) -0.016(4) K1 0.0443(5) 0.0309(4) 0.0385(5) -0.0047(3) 0.0028(4) -0.0083(4) N1A 0.055(2) 0.0329(18) 0.041(2) -0.0045(15) -0.0027(17) -0.0092(16) C11A 0.079(4) 0.037(2) 0.054(3) 0.001(2) -0.007(3) -0.024(2) C12A 0.084(4) 0.038(2) 0.048(3) 0.011(2) -0.011(3) -0.019(2) O13A 0.061(2) 0.0400(16) 0.0396(16) 0.0033(13) -0.0119(14) -0.0182(14) C14A 0.075(4) 0.056(3) 0.043(3) 0.010(2) -0.020(2) -0.025(3) C15A 0.070(3) 0.066(3) 0.038(2) -0.002(2) -0.009(2) -0.028(3) O16A 0.071(2) 0.0453(18) 0.0415(17) -0.0080(14) 0.0026(15) -0.0216(16) C17A 0.090(4) 0.051(3) 0.048(3) -0.019(2) 0.003(3) -0.019(3) C18A 0.101(5) 0.044(3) 0.074(4) -0.021(3) 0.008(3) -0.027(3) C21A 0.068(3) 0.033(2) 0.058(3) -0.007(2) -0.001(2) 0.002(2) C22A 0.058(3) 0.046(3) 0.055(3) -0.018(2) 0.008(2) -0.003(2) O23A 0.0513(19) 0.057(2) 0.053(2) -0.0242(16) 0.0115(15) -0.0117(16) C24A 0.065(4) 0.087(4) 0.075(4) -0.040(3) 0.030(3) -0.036(3) C25A 0.069(4) 0.105(5) 0.102(5) -0.053(4) 0.041(4) -0.049(4) O26A 0.078(3) 0.064(2) 0.089(3) -0.032(2) 0.034(2) -0.040(2) C27A 0.118(6) 0.084(5) 0.117(6) -0.048(4) 0.054(5) -0.071(5) C28A 0.135(6) 0.049(3) 0.086(4) -0.023(3) 0.038(4) -0.048(4) C31A 0.072(3) 0.041(2) 0.047(3) -0.010(2) -0.008(2) -0.019(2) C32A 0.060(3) 0.066(3) 0.056(3) -0.008(2) -0.014(2) -0.024(3) O33A 0.0475(18) 0.0496(18) 0.0512(19) -0.0054(15) -0.0110(15) -0.0028(14) C34A 0.050(3) 0.088(4) 0.058(3) -0.005(3) -0.014(3) 0.009(3) C35A 0.081(4) 0.064(4) 0.051(3) 0.000(3) -0.009(3) 0.025(3) O36A 0.079(3) 0.0449(18) 0.0444(19) 0.0004(15) -0.0013(17) 0.0079(17) C37A 0.113(5) 0.037(3) 0.063(4) -0.001(2) 0.004(3) 0.013(3) C38A 0.116(5) 0.031(2) 0.059(3) -0.012(2) 0.020(3) -0.001(3) N2A 0.093(3) 0.034(2) 0.056(3) -0.0140(18) 0.019(2) -0.018(2) K2 0.0457(5) 0.0383(5) 0.0451(5) -0.0076(4) -0.0014(4) -0.0029(4) N1B 0.077(3) 0.105(4) 0.073(4) -0.023(3) 0.025(3) -0.017(3) C11B 0.100(5) 0.159(7) 0.057(5) -0.015(5) 0.004(3) -0.035(5) C12B 0.088(4) 0.123(7) 0.051(4) -0.009(4) -0.018(3) -0.031(5) O13B 0.064(3) 0.095(4) 0.059(2) 0.007(2) -0.014(2) -0.035(3) C14B 0.045(4) 0.101(6) 0.078(4) 0.017(4) -0.007(3) -0.012(4) C15B 0.053(5) 0.100(7) 0.103(5) -0.005(5) -0.016(4) 0.017(4) O16B 0.059(3) 0.078(4) 0.078(3) -0.005(3) 0.002(2) 0.004(3) C17B 0.077(5) 0.110(7) 0.088(4) -0.028(4) 0.025(4) -0.007(5) C18B 0.096(4) 0.141(8) 0.076(4) -0.015(5) 0.017(5) -0.014(5) C31B 0.113(7) 0.123(5) 0.084(4) -0.064(4) 0.022(5) -0.026(4) C32B 0.098(7) 0.080(5) 0.130(5) -0.067(4) 0.017(5) 0.000(5) O33B 0.073(4) 0.071(3) 0.110(3) -0.027(3) -0.007(3) -0.001(3) C34B 0.101(7) 0.055(5) 0.156(5) -0.018(4) -0.044(5) -0.005(5) C35B 0.128(8) 0.039(4) 0.146(5) 0.035(4) -0.048(6) -0.019(5) O36B 0.095(3) 0.062(3) 0.101(3) 0.015(2) -0.032(3) -0.024(3) C37B 0.137(9) 0.108(5) 0.114(7) 0.042(5) -0.006(6) -0.038(6) C38B 0.132(7) 0.131(5) 0.059(5) 0.021(4) -0.018(5) -0.021(5) C51B 0.078(5) 0.147(7) 0.091(6) -0.021(5) 0.042(5) -0.030(5) C52B 0.102(7) 0.153(8) 0.130(5) -0.020(6) 0.048(6) -0.060(6) O53B 0.108(6) 0.142(6) 0.125(5) -0.039(5) 0.038(5) -0.065(5) C54B 0.106(8) 0.133(8) 0.151(6) -0.007(6) 0.004(6) -0.063(7) C55B 0.092(7) 0.079(8) 0.144(5) -0.016(6) -0.014(6) -0.036(7) O56B 0.093(4) 0.093(5) 0.088(4) -0.011(4) -0.026(3) -0.035(4) C57B 0.110(6) 0.090(6) 0.087(4) -0.023(5) -0.037(4) -0.023(5) C58B 0.109(5) 0.103(5) 0.057(5) -0.029(5) -0.022(4) -0.001(5) N2B 0.097(3) 0.100(4) 0.055(3) -0.004(3) 0.001(3) -0.020(3) N3B 0.077(3) 0.105(4) 0.073(4) -0.023(3) 0.025(3) -0.017(3) C21B 0.095(6) 0.110(8) 0.078(9) -0.005(7) 0.025(5) -0.004(7) C22B 0.106(6) 0.110(11) 0.070(7) -0.002(8) -0.003(5) -0.009(7) O23B 0.064(3) 0.095(4) 0.059(2) 0.007(2) -0.014(2) -0.035(3) C24B 0.065(7) 0.114(11) 0.083(5) 0.008(7) -0.039(6) -0.027(8) C25B 0.074(8) 0.095(11) 0.095(6) 0.015(7) -0.009(5) -0.025(8) O26B 0.059(3) 0.078(4) 0.078(3) -0.005(3) 0.002(2) 0.004(3) C27B 0.074(7) 0.094(10) 0.090(5) -0.004(7) 0.017(6) -0.014(7) C28B 0.084(5) 0.070(8) 0.075(5) -0.002(6) 0.037(6) -0.021(6) C41B 0.112(11) 0.098(6) 0.106(8) -0.022(5) -0.002(8) -0.010(6) C42B 0.111(10) 0.108(7) 0.108(9) -0.011(7) 0.005(6) -0.013(8) O43B 0.073(4) 0.071(3) 0.110(3) -0.027(3) -0.007(3) -0.001(3) C44B 0.114(10) 0.112(11) 0.127(8) 0.013(6) -0.005(6) -0.007(7) C45B 0.105(11) 0.091(8) 0.114(8) -0.013(5) -0.006(8) -0.014(8) O46B 0.095(3) 0.062(3) 0.101(3) 0.015(2) -0.032(3) -0.024(3) C47B 0.115(10) 0.099(6) 0.094(9) -0.010(7) -0.012(7) -0.026(7) C48B 0.124(9) 0.091(6) 0.083(8) 0.008(5) -0.020(7) -0.038(7) C61B 0.084(7) 0.076(8) 0.076(7) 0.004(6) 0.023(6) -0.009(6) C62B 0.054(8) 0.097(9) 0.084(6) -0.004(6) 0.007(6) -0.009(7) O63B 0.073(7) 0.040(5) 0.073(5) 0.008(4) -0.003(5) -0.004(5) C64B 0.057(8) 0.056(9) 0.079(6) 0.007(5) -0.012(6) -0.018(7) C65B 0.090(7) 0.065(8) 0.075(6) -0.002(6) -0.007(7) -0.022(8) O66B 0.104(7) 0.061(6) 0.065(6) -0.007(6) 0.004(6) -0.049(6) C67B 0.102(8) 0.083(9) 0.064(8) -0.017(7) 0.010(7) -0.016(8) C68B 0.114(8) 0.096(6) 0.084(10) -0.012(7) 0.030(7) -0.040(7) N4B 0.097(3) 0.100(4) 0.055(3) -0.004(3) 0.001(3) -0.020(3) K3 0.0556(6) 0.0464(5) 0.0357(5) 0.0048(4) 0.0039(4) -0.0016(4) N1C 0.067(3) 0.061(3) 0.057(3) 0.013(2) -0.004(3) -0.011(3) C11C 0.127(8) 0.107(8) 0.093(9) 0.017(6) -0.031(6) -0.054(8) C12C 0.080(6) 0.073(7) 0.097(7) 0.011(5) -0.048(5) -0.014(5) O13C 0.066(5) 0.093(6) 0.093(6) 0.018(4) -0.029(4) -0.034(4) C14C 0.058(6) 0.101(8) 0.096(7) -0.022(5) -0.016(5) -0.032(6) C15C 0.059(6) 0.093(8) 0.112(7) -0.014(6) 0.008(5) -0.046(6) O16C 0.084(5) 0.102(6) 0.068(4) 0.005(4) 0.009(4) -0.065(5) C17C 0.080(6) 0.051(7) 0.066(6) -0.016(4) 0.049(4) -0.029(5) C18C 0.114(5) 0.090(8) 0.069(6) 0.010(6) 0.015(5) -0.023(5) C31C 0.089(5) 0.089(6) 0.084(8) 0.022(6) 0.008(5) -0.024(4) C32C 0.067(5) 0.085(6) 0.052(5) 0.001(4) 0.016(5) -0.026(4) O33C 0.071(5) 0.103(6) 0.073(5) 0.020(4) 0.032(4) 0.001(4) C34C 0.066(8) 0.075(7) 0.091(7) -0.004(6) 0.001(6) -0.015(5) C35C 0.084(7) 0.118(9) 0.124(8) 0.028(7) 0.004(6) 0.016(7) O36C 0.071(4) 0.074(5) 0.054(4) -0.009(3) -0.023(3) 0.004(4) C37C 0.086(6) 0.104(8) 0.103(7) 0.035(6) -0.027(5) 0.017(6) C38C 0.116(7) 0.081(6) 0.064(7) 0.002(5) -0.011(6) -0.007(6) C51C 0.106(9) 0.075(6) 0.090(6) 0.011(6) -0.013(6) -0.006(5) C52C 0.084(7) 0.058(5) 0.092(5) 0.005(4) 0.009(6) -0.028(6) O53C 0.081(3) 0.053(2) 0.080(3) -0.009(2) 0.008(2) -0.019(2) C54C 0.072(7) 0.069(6) 0.099(5) -0.010(5) -0.001(6) -0.034(6) C55C 0.072(7) 0.064(4) 0.079(4) -0.027(4) 0.008(5) -0.012(5) O56C 0.079(4) 0.066(3) 0.057(3) -0.017(3) 0.003(3) -0.016(3) C57C 0.113(9) 0.084(4) 0.067(6) -0.009(4) 0.004(6) -0.020(6) C58C 0.099(7) 0.094(5) 0.043(5) -0.001(4) -0.012(5) 0.014(5) N2C 0.096(3) 0.061(3) 0.063(3) 0.012(3) -0.015(3) -0.014(3) N3C 0.067(3) 0.061(3) 0.057(3) 0.013(2) -0.004(3) -0.011(3) C21C 0.062(4) 0.081(6) 0.083(6) 0.024(5) -0.017(4) -0.011(5) C22C 0.056(6) 0.076(6) 0.064(5) 0.016(5) 0.002(5) -0.004(5) O23C 0.056(4) 0.046(3) 0.068(4) 0.003(3) -0.001(3) -0.013(3) C24C 0.059(5) 0.041(4) 0.069(5) 0.001(4) 0.000(4) -0.015(4) C25C 0.067(5) 0.048(6) 0.056(6) -0.006(5) 0.014(5) -0.015(5) O26C 0.066(3) 0.043(3) 0.049(3) 0.002(3) -0.003(3) -0.009(3) C27C 0.093(5) 0.072(6) 0.057(5) 0.021(5) -0.010(5) -0.011(5) C28C 0.094(5) 0.065(4) 0.055(6) 0.028(4) -0.041(5) -0.024(5) C41C 0.091(5) 0.088(6) 0.039(5) 0.022(4) -0.017(4) -0.022(6) C42C 0.089(4) 0.082(6) 0.030(4) 0.001(4) 0.010(4) -0.023(5) O43C 0.064(4) 0.099(5) 0.041(3) -0.010(3) 0.004(3) -0.020(4) C44C 0.072(4) 0.093(7) 0.063(5) -0.030(5) 0.013(5) -0.010(5) C45C 0.048(6) 0.090(8) 0.079(5) -0.031(5) 0.009(5) -0.005(6) O46C 0.065(4) 0.063(4) 0.078(4) -0.018(3) -0.013(4) 0.004(4) C47C 0.070(6) 0.066(6) 0.097(5) 0.001(5) -0.014(4) 0.002(5) C48C 0.077(4) 0.059(5) 0.086(4) 0.010(4) -0.036(4) -0.008(4) C61C 0.070(7) 0.061(4) 0.080(5) 0.033(4) -0.006(5) -0.005(5) C62C 0.092(7) 0.047(5) 0.091(5) 0.016(4) 0.005(5) 0.001(5) O63C 0.081(3) 0.053(2) 0.080(3) -0.009(2) 0.008(2) -0.019(2) C64C 0.081(6) 0.051(5) 0.089(5) -0.019(4) 0.016(5) -0.008(5) C65C 0.080(6) 0.058(4) 0.081(6) -0.021(4) 0.013(4) -0.025(5) O66C 0.079(4) 0.066(3) 0.057(3) -0.017(3) 0.003(3) -0.016(3) C67C 0.091(7) 0.079(4) 0.090(7) -0.022(4) -0.021(5) -0.019(5) C68C 0.096(6) 0.084(4) 0.051(5) -0.001(3) -0.031(4) -0.029(5) N4C 0.096(3) 0.061(3) 0.063(3) 0.012(3) -0.015(3) -0.014(3) N1D 0.083(4) 0.155(5) 0.123(5) 0.003(5) -0.009(4) -0.009(4) C2D 0.087(3) 0.148(5) 0.074(4) -0.013(4) -0.001(4) -0.060(4) C3D 0.092(4) 0.111(5) 0.082(4) -0.025(4) 0.007(4) -0.050(3) C4D 0.072(3) 0.112(4) 0.061(3) -0.016(3) 0.006(3) -0.030(3) C5D 0.083(3) 0.110(4) 0.099(5) 0.000(4) -0.003(4) -0.055(3) C6D 0.123(5) 0.096(4) 0.140(7) -0.005(5) -0.011(5) -0.022(3) N1E 0.089(9) 0.091(7) 0.087(9) 0.006(7) -0.015(7) -0.019(7) C2E 0.098(10) 0.092(7) 0.082(10) 0.002(8) -0.022(7) -0.016(8) C3E 0.106(11) 0.094(9) 0.110(11) -0.008(8) -0.021(8) -0.035(8) C4E 0.123(11) 0.096(9) 0.108(11) 0.010(8) -0.002(8) -0.034(8) C5E 0.111(11) 0.097(8) 0.091(11) 0.004(8) -0.002(8) -0.026(8) C6E 0.074(9) 0.086(8) 0.082(9) 0.008(7) -0.023(7) -0.017(7) N1F 0.108(9) 0.143(9) 0.117(10) -0.004(8) -0.031(7) -0.022(8) C2F 0.145(12) 0.127(10) 0.135(12) -0.005(8) -0.012(9) -0.034(8) C3F 0.153(12) 0.145(10) 0.157(13) -0.004(9) 0.010(8) -0.038(9) C4F 0.111(10) 0.132(9) 0.114(11) 0.007(8) -0.017(7) -0.011(8) C5F 0.131(11) 0.146(10) 0.128(12) -0.017(8) -0.014(8) -0.040(8) C6F 0.130(11) 0.141(9) 0.143(12) 0.003(9) 0.003(8) -0.034(8) N1G 0.117(8) 0.103(9) 0.108(10) 0.014(7) -0.031(8) -0.029(7) C2G 0.099(8) 0.109(9) 0.097(10) 0.014(7) -0.011(7) -0.033(6) C3G 0.108(8) 0.137(10) 0.141(12) -0.012(8) -0.019(9) -0.021(7) C4G 0.117(9) 0.141(10) 0.145(12) -0.018(9) -0.021(8) -0.016(7) C5G 0.119(9) 0.121(10) 0.126(12) 0.002(8) -0.007(8) -0.030(7) C6G 0.118(8) 0.129(10) 0.112(12) -0.008(8) -0.017(9) -0.030(8) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; 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 Sn9 Sn5 2.9172(5) . ? Sn9 Sn8 2.9404(4) . ? Sn9 Sn6 2.9541(4) . ? Sn9 Sn7 2.9643(5) . ? Sn6 Sn3 2.9899(5) . ? Sn6 Sn2 2.9911(5) . ? Sn6 Sn7 3.0802(5) . ? Sn6 Sn5 3.2602(4) . ? Sn7 Sn4 2.9604(5) . ? Sn7 Sn3 3.0150(5) . ? Sn7 Sn8 3.1936(4) . ? Sn8 Sn4 2.9600(4) . ? Sn8 Sn1 3.0411(4) . ? Sn8 Sn5 3.2380(4) . ? Sn5 Sn2 2.9524(5) . ? Sn5 Sn1 3.0196(5) . ? Sn2 Sn1 2.8836(4) . ? Sn2 Sn3 3.0093(5) . ? Sn3 Sn4 2.9970(5) . ? Sn4 Sn1 2.8988(5) . ? Sn1 Sn10 2.9112(4) . ? Sn10 C31 2.219(4) . ? Sn10 C11 2.219(4) . ? Sn10 C21 2.222(4) . ? C11 C12 1.514(6) . ? C11 C16 1.525(6) . ? C12 C13 1.525(7) . ? C13 C14 1.515(7) . ? C14 C15 1.513(7) . ? C15 C16 1.519(7) . ? C21 C26 1.523(6) . ? C21 C22 1.526(6) . ? C22 C23 1.540(7) . ? C23 C24 1.494(8) . ? C24 C25 1.510(7) . ? C25 C26 1.534(6) . ? C31 C32 1.441(8) . ? C31 C36 1.455(7) . ? C32 C33 1.530(9) . ? C33 C34 1.517(10) . ? C34 C35 1.464(9) . ? C35 C36 1.546(8) . ? K1 O16A 2.791(3) . ? K1 O33A 2.815(3) . ? K1 O26A 2.818(3) . ? K1 O23A 2.831(3) . ? K1 O13A 2.855(3) . ? K1 O36A 2.882(3) . ? K1 N1A 2.984(3) . ? K1 N2A 2.994(4) . ? N1A C11A 1.468(5) . ? N1A C21A 1.470(6) . ? N1A C31A 1.474(6) . ? C11A C12A 1.502(6) . ? C12A O13A 1.418(5) . ? O13A C14A 1.434(5) . ? C14A C15A 1.476(6) . ? C15A O16A 1.415(5) . ? O16A C17A 1.422(5) . ? C17A C18A 1.500(7) . ? C18A N2A 1.478(7) . ? C21A C22A 1.478(6) . ? C22A O23A 1.441(5) . ? O23A C24A 1.405(6) . ? C24A C25A 1.502(7) . ? C25A O26A 1.425(7) . ? O26A C27A 1.428(6) . ? C27A C28A 1.487(8) . ? C28A N2A 1.482(6) . ? C31A C32A 1.490(7) . ? C32A O33A 1.431(6) . ? O33A C34A 1.411(6) . ? C34A C35A 1.481(8) . ? C35A O36A 1.420(6) . ? O36A C37A 1.413(6) . ? C37A C38A 1.501(8) . ? C38A N2A 1.463(7) . ? K2 O23B 2.696(9) . ? K2 O26B 2.767(9) . ? K2 O36B 2.779(6) . ? K2 O56B 2.789(6) . ? K2 O16B 2.823(5) . ? K2 O63B 2.826(8) . ? K2 O33B 2.827(5) . ? K2 O43B 2.832(9) . ? K2 O13B 2.862(5) . ? K2 O53B 2.863(6) . ? K2 O46B 2.902(9) . ? K2 N3B 2.918(9) . ? N1B C11B 1.447(8) . ? N1B C31B 1.459(9) . ? N1B C51B 1.483(8) . ? C11B C12B 1.511(9) . ? C12B O13B 1.409(7) . ? O13B C14B 1.431(7) . ? C14B C15B 1.470(9) . ? C15B O16B 1.403(8) . ? O16B C17B 1.409(8) . ? C17B C18B 1.496(9) . ? C18B N2B 1.481(9) . ? C31B C32B 1.451(9) . ? C32B O33B 1.463(8) . ? O33B C34B 1.387(8) . ? C34B C35B 1.504(10) . ? C35B O36B 1.426(8) . ? O36B C37B 1.407(9) . ? C37B C38B 1.498(10) . ? C38B N2B 1.483(8) . ? C51B C52B 1.478(10) . ? C52B O53B 1.437(9) . ? O53B C54B 1.356(9) . ? C54B C55B 1.462(11) . ? C55B O56B 1.416(9) . ? O56B C57B 1.389(8) . ? C57B C58B 1.517(10) . ? C58B N2B 1.464(9) . ? N3B C61B 1.458(10) . ? N3B C21B 1.460(9) . ? N3B C41B 1.464(10) . ? C21B C22B 1.498(11) . ? C22B O23B 1.411(9) . ? O23B C24B 1.439(9) . ? C24B C25B 1.469(10) . ? C25B O26B 1.402(9) . ? O26B C27B 1.424(9) . ? C27B C28B 1.508(10) . ? C28B N4B 1.490(10) . ? C41B C42B 1.461(11) . ? C42B O43B 1.463(10) . ? O43B C44B 1.387(10) . ? C44B C45B 1.517(11) . ? C45B O46B 1.419(10) . ? O46B C47B 1.397(10) . ? C47B C48B 1.491(11) . ? C48B N4B 1.466(10) . ? C61B C62B 1.467(11) . ? C62B O63B 1.413(10) . ? O63B C64B 1.380(10) . ? C64B C65B 1.482(12) . ? C65B O66B 1.429(10) . ? O66B C67B 1.403(10) . ? C67B C68B 1.508(11) . ? C68B N4B 1.471(10) . ? K3 O23C 2.639(6) . ? K3 O33C 2.704(8) . ? K3 O26C 2.732(5) . ? K3 O56C 2.738(11) . ? K3 O36C 2.779(8) . ? K3 O53C 2.786(12) . ? K3 O43C 2.824(6) . ? K3 O16C 2.864(8) . ? K3 O63C 2.912(9) . ? K3 O46C 2.912(6) . ? K3 N3C 2.926(6) . ? K3 N1C 2.937(9) . ? N1C C31C 1.410(17) . ? N1C C51C 1.43(2) . ? N1C C11C 1.53(2) . ? C11C C12C 1.31(3) . ? C12C O13C 1.357(16) . ? O13C C14C 1.391(18) . ? C14C C15C 1.30(2) . ? C15C O16C 1.384(17) . ? O16C C17C 1.382(18) . ? C17C C18C 1.38(2) . ? C18C N2C 1.512(19) . ? C31C C32C 1.461(19) . ? C32C O33C 1.430(15) . ? O33C C34C 1.38(2) . ? C34C C35C 1.49(3) . ? C35C O36C 1.342(19) . ? O36C C37C 1.463(17) . ? C37C C38C 1.47(2) . ? C38C N2C 1.34(2) . ? C51C C52C 1.54(2) . ? C52C O53C 1.325(19) . ? O53C C54C 1.46(2) . ? C54C C55C 1.42(2) . ? C55C O56C 1.464(16) . ? O56C C57C 1.386(17) . ? C57C C58C 1.51(2) . ? C58C N2C 1.451(18) . ? N3C C21C 1.455(8) . ? N3C C61C 1.476(10) . ? N3C C41C 1.480(10) . ? C21C C22C 1.481(9) . ? C22C O23C 1.409(9) . ? O23C C24C 1.427(7) . ? C24C C25C 1.457(9) . ? C25C O26C 1.407(8) . ? O26C C27C 1.401(8) . ? C27C C28C 1.519(10) . ? C28C N4C 1.495(9) . ? C41C C42C 1.453(10) . ? C42C O43C 1.468(8) . ? O43C C44C 1.399(9) . ? C44C C45C 1.520(11) . ? C45C O46C 1.429(10) . ? O46C C47C 1.417(9) . ? C47C C48C 1.493(10) . ? C48C N4C 1.478(9) . ? C61C C62C 1.478(11) . ? C62C O63C 1.437(10) . ? O63C C64C 1.396(10) . ? C64C C65C 1.480(11) . ? C65C O66C 1.400(9) . ? O66C C67C 1.379(9) . ? C67C C68C 1.518(10) . ? C68C N4C 1.461(9) . ? N1D C2D 1.356(11) . ? N1D C6D 1.462(12) . ? C2D C3D 1.246(11) . ? C3D C4D 1.298(9) . ? C4D C5D 1.336(10) . ? C5D C6D 1.388(12) . ? N1E C2E 1.3900 . ? N1E C6E 1.3900 . ? C2E C3E 1.3900 . ? C3E C4E 1.3900 . ? C4E C5E 1.3900 . ? C5E C6E 1.3900 . ? N1F C2F 1.3900 . ? N1F C6F 1.3900 . ? C2F C3F 1.3900 . ? C3F C4F 1.3900 . ? C4F C5F 1.3900 . ? C5F C6F 1.3900 . ? N1G C2G 1.3900 . ? N1G C6G 1.3900 . ? C2G C3G 1.3900 . ? C3G C4G 1.3900 . ? C4G C5G 1.3900 . ? C5G C6G 1.3900 . ? 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 Sn5 Sn9 Sn8 67.114(11) . . ? Sn5 Sn9 Sn6 67.456(11) . . ? Sn8 Sn9 Sn6 100.186(12) . . ? Sn5 Sn9 Sn7 100.084(12) . . ? Sn8 Sn9 Sn7 65.483(11) . . ? Sn6 Sn9 Sn7 62.724(12) . . ? Sn9 Sn6 Sn3 110.000(13) . . ? Sn9 Sn6 Sn2 108.858(12) . . ? Sn3 Sn6 Sn2 60.416(11) . . ? Sn9 Sn6 Sn7 58.799(11) . . ? Sn3 Sn6 Sn7 59.542(11) . . ? Sn2 Sn6 Sn7 104.720(13) . . ? Sn9 Sn6 Sn5 55.732(10) . . ? Sn3 Sn6 Sn5 96.109(11) . . ? Sn2 Sn6 Sn5 56.167(10) . . ? Sn7 Sn6 Sn5 90.595(11) . . ? Sn4 Sn7 Sn9 110.469(12) . . ? Sn4 Sn7 Sn3 60.197(12) . . ? Sn9 Sn7 Sn3 109.040(13) . . ? Sn4 Sn7 Sn6 105.072(13) . . ? Sn9 Sn7 Sn6 58.478(11) . . ? Sn3 Sn7 Sn6 58.740(11) . . ? Sn4 Sn7 Sn8 57.350(10) . . ? Sn9 Sn7 Sn8 56.899(10) . . ? Sn3 Sn7 Sn8 96.921(11) . . ? Sn6 Sn7 Sn8 92.211(11) . . ? Sn9 Sn8 Sn4 111.151(13) . . ? Sn9 Sn8 Sn1 105.115(12) . . ? Sn4 Sn8 Sn1 57.750(11) . . ? Sn9 Sn8 Sn7 57.619(10) . . ? Sn4 Sn8 Sn7 57.363(10) . . ? Sn1 Sn8 Sn7 91.767(11) . . ? Sn9 Sn8 Sn5 56.101(11) . . ? Sn4 Sn8 Sn5 103.288(12) . . ? Sn1 Sn8 Sn5 57.386(10) . . ? Sn7 Sn8 Sn5 89.008(11) . . ? Sn9 Sn5 Sn2 110.948(13) . . ? Sn9 Sn5 Sn1 106.248(13) . . ? Sn2 Sn5 Sn1 57.730(11) . . ? Sn9 Sn5 Sn8 56.784(10) . . ? Sn2 Sn5 Sn8 103.566(12) . . ? Sn1 Sn5 Sn8 58.028(10) . . ? Sn9 Sn5 Sn6 56.812(10) . . ? Sn2 Sn5 Sn6 57.303(10) . . ? Sn1 Sn5 Sn6 91.369(11) . . ? Sn8 Sn5 Sn6 88.186(11) . . ? Sn1 Sn2 Sn5 62.305(11) . . ? Sn1 Sn2 Sn6 99.867(12) . . ? Sn5 Sn2 Sn6 66.530(11) . . ? Sn1 Sn2 Sn3 76.553(12) . . ? Sn5 Sn2 Sn3 102.583(12) . . ? Sn6 Sn2 Sn3 59.773(11) . . ? Sn6 Sn3 Sn4 106.442(12) . . ? Sn6 Sn3 Sn2 59.811(11) . . ? Sn4 Sn3 Sn2 100.292(12) . . ? Sn6 Sn3 Sn7 61.718(11) . . ? Sn4 Sn3 Sn7 58.999(11) . . ? Sn2 Sn3 Sn7 105.896(12) . . ? Sn1 Sn4 Sn8 62.529(10) . . ? Sn1 Sn4 Sn7 99.656(13) . . ? Sn8 Sn4 Sn7 65.287(10) . . ? Sn1 Sn4 Sn3 76.521(12) . . ? Sn8 Sn4 Sn3 102.586(13) . . ? Sn7 Sn4 Sn3 60.804(11) . . ? Sn2 Sn1 Sn4 105.766(13) . . ? Sn2 Sn1 Sn10 119.444(14) . . ? Sn4 Sn1 Sn10 128.661(14) . . ? Sn2 Sn1 Sn5 59.966(11) . . ? Sn4 Sn1 Sn5 110.500(13) . . ? Sn10 Sn1 Sn5 76.138(11) . . ? Sn2 Sn1 Sn8 110.433(12) . . ? Sn4 Sn1 Sn8 59.722(10) . . ? Sn10 Sn1 Sn8 81.598(11) . . ? Sn5 Sn1 Sn8 64.586(11) . . ? C31 Sn10 C11 100.31(16) . . ? C31 Sn10 C21 102.69(16) . . ? C11 Sn10 C21 102.96(15) . . ? C31 Sn10 Sn1 136.87(12) . . ? C11 Sn10 Sn1 107.84(10) . . ? C21 Sn10 Sn1 102.02(10) . . ? C12 C11 C16 109.6(3) . . ? C12 C11 Sn10 113.2(3) . . ? C16 C11 Sn10 111.0(3) . . ? C11 C12 C13 113.3(4) . . ? C14 C13 C12 111.7(4) . . ? C15 C14 C13 110.4(4) . . ? C14 C15 C16 111.0(4) . . ? C15 C16 C11 113.1(4) . . ? C26 C21 C22 109.7(4) . . ? C26 C21 Sn10 112.0(3) . . ? C22 C21 Sn10 111.0(3) . . ? C21 C22 C23 112.7(4) . . ? C24 C23 C22 111.3(5) . . ? C23 C24 C25 111.0(4) . . ? C24 C25 C26 110.5(4) . . ? C21 C26 C25 113.4(4) . . ? C32 C31 C36 113.9(5) . . ? C32 C31 Sn10 119.2(4) . . ? C36 C31 Sn10 112.6(4) . . ? C31 C32 C33 114.3(6) . . ? C34 C33 C32 110.8(7) . . ? C35 C34 C33 106.6(6) . . ? C34 C35 C36 112.0(6) . . ? C31 C36 C35 114.0(5) . . ? O16A K1 O33A 138.18(10) . . ? O16A K1 O26A 95.57(11) . . ? O33A K1 O26A 121.13(12) . . ? O16A K1 O23A 115.57(11) . . ? O33A K1 O23A 100.79(10) . . ? O26A K1 O23A 60.26(10) . . ? O16A K1 O13A 59.85(8) . . ? O33A K1 O13A 98.46(9) . . ? O26A K1 O13A 135.54(12) . . ? O23A K1 O13A 95.43(10) . . ? O16A K1 O36A 98.13(10) . . ? O33A K1 O36A 59.37(10) . . ? O26A K1 O36A 99.40(12) . . ? O23A K1 O36A 141.07(10) . . ? O13A K1 O36A 119.12(10) . . ? O16A K1 N1A 119.60(10) . . ? O33A K1 N1A 60.67(10) . . ? O26A K1 N1A 120.17(10) . . ? O23A K1 N1A 61.12(10) . . ? O13A K1 N1A 60.68(9) . . ? O36A K1 N1A 119.02(11) . . ? O16A K1 N2A 60.85(10) . . ? O33A K1 N2A 118.22(12) . . ? O26A K1 N2A 60.59(11) . . ? O23A K1 N2A 119.80(11) . . ? O13A K1 N2A 119.54(10) . . ? O36A K1 N2A 59.82(12) . . ? N1A K1 N2A 178.83(12) . . ? C11A N1A C21A 110.1(4) . . ? C11A N1A C31A 110.3(4) . . ? C21A N1A C31A 109.9(4) . . ? C11A N1A K1 108.7(2) . . ? C21A N1A K1 109.1(3) . . ? C31A N1A K1 108.9(2) . . ? N1A C11A C12A 114.2(4) . . ? O13A C12A C11A 109.6(4) . . ? C12A O13A C14A 110.8(3) . . ? C12A O13A K1 117.0(2) . . ? C14A O13A K1 111.6(2) . . ? O13A C14A C15A 109.4(4) . . ? O16A C15A C14A 110.1(4) . . ? C15A O16A C17A 111.2(4) . . ? C15A O16A K1 117.9(2) . . ? C17A O16A K1 117.4(3) . . ? O16A C17A C18A 109.1(4) . . ? N2A C18A C17A 113.6(4) . . ? N1A C21A C22A 114.8(4) . . ? O23A C22A C21A 110.1(4) . . ? C24A O23A C22A 111.1(3) . . ? C24A O23A K1 114.8(3) . . ? C22A O23A K1 115.4(3) . . ? O23A C24A C25A 110.0(4) . . ? O26A C25A C24A 109.4(5) . . ? C25A O26A C27A 110.8(4) . . ? C25A O26A K1 114.6(3) . . ? C27A O26A K1 118.0(3) . . ? O26A C27A C28A 109.3(5) . . ? N2A C28A C27A 113.8(5) . . ? N1A C31A C32A 114.5(4) . . ? O33A C32A C31A 109.6(4) . . ? C34A O33A C32A 111.3(4) . . ? C34A O33A K1 117.2(3) . . ? C32A O33A K1 118.7(3) . . ? O33A C34A C35A 110.1(5) . . ? O36A C35A C34A 110.2(4) . . ? C37A O36A C35A 110.0(4) . . ? C37A O36A K1 116.3(3) . . ? C35A O36A K1 113.3(3) . . ? O36A C37A C38A 109.1(4) . . ? N2A C38A C37A 114.1(4) . . ? C38A N2A C18A 109.8(4) . . ? C38A N2A C28A 109.7(4) . . ? C18A N2A C28A 109.6(5) . . ? C38A N2A K1 110.5(3) . . ? C18A N2A K1 108.7(3) . . ? C28A N2A K1 108.5(3) . . ? O23B K2 O26B 62.5(2) . . ? O23B K2 O36B 147.2(3) . . ? O26B K2 O36B 96.1(3) . . ? O23B K2 O56B 114.1(3) . . ? O26B K2 O56B 115.0(3) . . ? O36B K2 O56B 97.16(19) . . ? O23B K2 O16B 66.9(2) . . ? O26B K2 O16B 15.0(2) . . ? O36B K2 O16B 99.08(19) . . ? O56B K2 O16B 99.96(19) . . ? O23B K2 O63B 104.2(3) . . ? O26B K2 O63B 144.5(3) . . ? O36B K2 O63B 107.0(3) . . ? O56B K2 O63B 37.0(2) . . ? O16B K2 O63B 130.9(2) . . ? O23B K2 O33B 99.9(3) . . ? O26B K2 O33B 106.4(3) . . ? O36B K2 O33B 60.47(17) . . ? O56B K2 O33B 135.0(2) . . ? O16B K2 O33B 120.74(19) . . ? O63B K2 O33B 108.3(2) . . ? O23B K2 O43B 99.8(3) . . ? O26B K2 O43B 118.3(3) . . ? O36B K2 O43B 67.3(3) . . ? O56B K2 O43B 125.5(3) . . ? O16B K2 O43B 133.1(3) . . ? O63B K2 O43B 95.6(3) . . ? O33B K2 O43B 13.4(3) . . ? O23B K2 O13B 10.6(2) . . ? O26B K2 O13B 53.2(2) . . ? O36B K2 O13B 137.44(19) . . ? O56B K2 O13B 121.24(19) . . ? O16B K2 O13B 59.49(15) . . ? O63B K2 O13B 114.7(2) . . ? O33B K2 O13B 97.20(18) . . ? O43B K2 O13B 99.5(3) . . ? O23B K2 O53B 88.2(3) . . ? O26B K2 O53B 145.2(3) . . ? O36B K2 O53B 118.2(2) . . ? O56B K2 O53B 58.28(19) . . ? O16B K2 O53B 137.6(2) . . ? O63B K2 O53B 22.5(2) . . ? O33B K2 O53B 96.2(2) . . ? O43B K2 O53B 82.8(3) . . ? O13B K2 O53B 98.7(2) . . ? O23B K2 O46B 140.3(4) . . ? O26B K2 O46B 96.2(3) . . ? O36B K2 O46B 9.0(3) . . ? O56B K2 O46B 105.1(3) . . ? O16B K2 O46B 101.5(3) . . ? O63B K2 O46B 110.8(3) . . ? O33B K2 O46B 51.8(3) . . ? O43B K2 O46B 59.3(3) . . ? O13B K2 O46B 131.5(3) . . ? O53B K2 O46B 118.6(3) . . ? O23B K2 N3B 63.3(2) . . ? O26B K2 N3B 124.8(3) . . ? O36B K2 N3B 125.6(3) . . ? O56B K2 N3B 95.8(3) . . ? O16B K2 N3B 130.1(2) . . ? O63B K2 N3B 60.8(3) . . ? O33B K2 N3B 73.4(3) . . ? O43B K2 N3B 62.3(3) . . ? O13B K2 N3B 71.8(2) . . ? O53B K2 N3B 38.3(3) . . ? O46B K2 N3B 119.5(3) . . ? C11B N1B C31B 109.3(7) . . ? C11B N1B C51B 112.8(7) . . ? C31B N1B C51B 108.2(7) . . ? C11B N1B K2 109.4(5) . . ? C31B N1B K2 108.0(5) . . ? C51B N1B K2 109.0(5) . . ? N1B C11B C12B 115.1(8) . . ? O13B C12B C11B 108.8(7) . . ? C12B O13B C14B 111.3(6) . . ? C12B O13B K2 115.8(5) . . ? C14B O13B K2 112.3(4) . . ? O13B C14B C15B 110.1(7) . . ? O16B C15B C14B 108.5(7) . . ? C15B O16B C17B 110.1(6) . . ? C15B O16B K2 116.2(5) . . ? C17B O16B K2 116.8(5) . . ? O16B C17B C18B 107.7(7) . . ? N2B C18B C17B 113.6(8) . . ? C32B C31B N1B 116.4(8) . . ? C31B C32B O33B 109.1(7) . . ? C34B O33B C32B 109.3(7) . . ? C34B O33B K2 113.2(5) . . ? C32B O33B K2 115.8(5) . . ? O33B C34B C35B 110.6(8) . . ? O36B C35B C34B 109.5(7) . . ? C37B O36B C35B 112.2(7) . . ? C37B O36B K2 115.3(6) . . ? C35B O36B K2 116.6(5) . . ? O36B C37B C38B 109.0(8) . . ? N2B C38B C37B 113.1(8) . . ? C52B C51B N1B 115.1(8) . . ? O53B C52B C51B 108.4(9) . . ? C54B O53B C52B 112.3(8) . . ? C54B O53B K2 118.3(6) . . ? C52B O53B K2 116.9(6) . . ? O53B C54B C55B 112.1(10) . . ? O56B C55B C54B 110.8(10) . . ? C57B O56B C55B 109.9(7) . . ? C57B O56B K2 116.2(5) . . ? C55B O56B K2 116.5(6) . . ? O56B C57B C58B 110.2(7) . . ? N2B C58B C57B 110.6(7) . . ? C58B N2B C18B 108.6(7) . . ? C58B N2B C38B 113.1(7) . . ? C18B N2B C38B 108.7(7) . . ? C58B N2B K2 108.7(5) . . ? C18B N2B K2 109.2(5) . . ? C38B N2B K2 108.5(5) . . ? C61B N3B C21B 113.5(10) . . ? C61B N3B C41B 109.7(10) . . ? C21B N3B C41B 111.6(10) . . ? C61B N3B K2 111.1(7) . . ? C21B N3B K2 105.1(7) . . ? C41B N3B K2 105.4(9) . . ? N3B C21B C22B 115.9(11) . . ? O23B C22B C21B 110.5(11) . . ? C22B O23B C24B 113.1(9) . . ? C22B O23B K2 119.0(8) . . ? C24B O23B K2 112.2(6) . . ? O23B C24B C25B 107.2(9) . . ? O26B C25B C24B 111.4(9) . . ? C25B O26B C27B 110.9(8) . . ? C25B O26B K2 111.8(6) . . ? C27B O26B K2 119.4(9) . . ? O26B C27B C28B 108.9(10) . . ? N4B C28B C27B 111.9(10) . . ? C42B C41B N3B 113.0(12) . . ? C41B C42B O43B 107.2(11) . . ? C44B O43B C42B 109.3(10) . . ? C44B O43B K2 114.3(11) . . ? C42B O43B K2 113.0(9) . . ? O43B C44B C45B 107.3(12) . . ? O46B C45B C44B 108.8(12) . . ? C47B O46B C45B 115.8(10) . . ? C47B O46B K2 115.6(9) . . ? C45B O46B K2 112.5(10) . . ? O46B C47B C48B 112.5(12) . . ? N4B C48B C47B 115.6(12) . . ? N3B C61B C62B 118.6(11) . . ? O63B C62B C61B 112.2(11) . . ? C64B O63B C62B 112.2(8) . . ? C64B O63B K2 120.5(8) . . ? C62B O63B K2 120.5(7) . . ? O63B C64B C65B 109.6(12) . . ? O66B C65B C64B 108.6(12) . . ? C67B O66B C65B 107.1(9) . . ? C67B O66B K2 119.5(8) . . ? C65B O66B K2 110.8(8) . . ? O66B C67B C68B 107.4(11) . . ? N4B C68B C67B 111.6(11) . . ? C48B N4B C68B 117.8(10) . . ? C48B N4B C28B 109.6(10) . . ? C68B N4B C28B 105.9(9) . . ? C48B N4B K2 108.1(8) . . ? C68B N4B K2 106.7(8) . . ? C28B N4B K2 108.4(6) . . ? O23C K3 O33C 126.3(3) . . ? O23C K3 O26C 63.14(16) . . ? O33C K3 O26C 122.0(3) . . ? O23C K3 O56C 112.1(3) . . ? O33C K3 O56C 121.3(4) . . ? O26C K3 O56C 87.7(2) . . ? O23C K3 O36C 116.5(2) . . ? O33C K3 O36C 61.3(3) . . ? O26C K3 O36C 65.1(2) . . ? O56C K3 O36C 99.7(3) . . ? O23C K3 O53C 101.2(4) . . ? O33C K3 O53C 98.5(4) . . ? O26C K3 O53C 138.6(4) . . ? O56C K3 O53C 61.8(3) . . ? O36C K3 O53C 142.2(4) . . ? O23C K3 O43C 101.40(19) . . ? O33C K3 O43C 25.9(3) . . ? O26C K3 O43C 121.0(2) . . ? O56C K3 O43C 143.7(3) . . ? O36C K3 O43C 76.4(2) . . ? O53C K3 O43C 99.0(4) . . ? O23C K3 O16C 26.3(2) . . ? O33C K3 O16C 136.2(3) . . ? O26C K3 O16C 37.5(2) . . ? O56C K3 O16C 99.2(3) . . ? O36C K3 O16C 98.3(3) . . ? O53C K3 O16C 116.3(4) . . ? O43C K3 O16C 117.2(3) . . ? O23C K3 O63C 101.5(3) . . ? O33C K3 O63C 96.3(4) . . ? O26C K3 O63C 141.1(3) . . ? O56C K3 O63C 64.3(3) . . ? O36C K3 O63C 142.0(3) . . ? O53C K3 O63C 2.7(5) . . ? O43C K3 O63C 96.4(3) . . ? O16C K3 O63C 117.6(4) . . ? O23C K3 O46C 141.7(2) . . ? O33C K3 O46C 35.2(3) . . ? O26C K3 O46C 97.59(18) . . ? O56C K3 O46C 98.9(3) . . ? O36C K3 O46C 32.7(2) . . ? O53C K3 O46C 113.4(4) . . ? O43C K3 O46C 58.50(17) . . ? O16C K3 O46C 130.0(3) . . ? O63C K3 O46C 112.3(3) . . ? O23C K3 N3C 63.80(17) . . ? O33C K3 N3C 82.8(3) . . ? O26C K3 N3C 125.90(18) . . ? O56C K3 N3C 121.8(3) . . ? O36C K3 N3C 135.7(2) . . ? O53C K3 N3C 62.7(3) . . ? O43C K3 N3C 61.41(18) . . ? O16C K3 N3C 90.1(3) . . ? O63C K3 N3C 60.7(2) . . ? O46C K3 N3C 117.99(19) . . ? O23C K3 N1C 87.1(2) . . ? O33C K3 N1C 61.3(3) . . ? O26C K3 N1C 145.7(2) . . ? O56C K3 N1C 121.2(3) . . ? O36C K3 N1C 120.9(3) . . ? O53C K3 N1C 60.0(4) . . ? O43C K3 N1C 45.1(2) . . ? O16C K3 N1C 113.2(3) . . ? O63C K3 N1C 57.4(3) . . ? O46C K3 N1C 95.9(2) . . ? N3C K3 N1C 24.3(2) . . ? C31C N1C C51C 110.8(14) . . ? C31C N1C C11C 115.1(14) . . ? C51C N1C C11C 105.9(15) . . ? C31C N1C K3 106.7(8) . . ? C51C N1C K3 109.9(11) . . ? C11C N1C K3 108.4(12) . . ? C12C C11C N1C 123(2) . . ? C11C C12C O13C 111.3(16) . . ? C12C O13C C14C 115.9(12) . . ? C12C O13C K3 119.7(8) . . ? C14C O13C K3 114.4(9) . . ? C15C C14C O13C 121.1(14) . . ? C14C C15C O16C 119.3(12) . . ? C17C O16C C15C 117.0(12) . . ? C17C O16C K3 119.6(9) . . ? C15C O16C K3 121.6(8) . . ? C18C C17C O16C 114.9(14) . . ? C17C C18C N2C 115.3(13) . . ? N1C C31C C32C 117.8(12) . . ? O33C C32C C31C 111.0(11) . . ? C34C O33C C32C 111.8(13) . . ? C34C O33C K3 122.0(13) . . ? C32C O33C K3 121.6(8) . . ? O33C C34C C35C 111.4(18) . . ? O36C C35C C34C 121.0(18) . . ? C35C O36C C37C 122.8(12) . . ? C35C O36C K3 114.6(9) . . ? C37C O36C K3 115.1(8) . . ? O36C C37C C38C 115.3(12) . . ? N2C C38C C37C 123.3(17) . . ? N1C C51C C52C 112.9(17) . . ? O53C C52C C51C 112.9(13) . . ? C52C O53C C54C 115.3(13) . . ? C52C O53C K3 121.8(10) . . ? C54C O53C K3 111.0(10) . . ? C55C C54C O53C 110.4(13) . . ? C54C C55C O56C 111.1(12) . . ? C57C O56C C55C 112.0(11) . . ? C57C O56C K3 120.1(9) . . ? C55C O56C K3 115.8(8) . . ? O56C C57C C58C 111.3(12) . . ? N2C C58C C57C 116.8(12) . . ? C38C N2C C58C 109.4(13) . . ? C38C N2C C18C 114.9(15) . . ? C58C N2C C18C 106.3(12) . . ? C38C N2C K3 108.5(10) . . ? C58C N2C K3 108.3(8) . . ? C18C N2C K3 109.3(8) . . ? C21C N3C C61C 111.2(8) . . ? C21C N3C C41C 111.1(8) . . ? C61C N3C C41C 108.4(9) . . ? C21C N3C K3 105.4(5) . . ? C61C N3C K3 111.1(6) . . ? C41C N3C K3 109.5(6) . . ? N3C C21C C22C 116.8(8) . . ? O23C C22C C21C 111.5(9) . . ? C22C O23C C24C 111.9(6) . . ? C22C O23C K3 118.5(6) . . ? C24C O23C K3 114.7(5) . . ? O23C C24C C25C 110.2(7) . . ? O26C C25C C24C 111.3(8) . . ? C27C O26C C25C 113.4(6) . . ? C27C O26C K3 122.8(5) . . ? C25C O26C K3 112.3(5) . . ? O26C C27C C28C 110.0(8) . . ? N4C C28C C27C 111.7(8) . . ? C42C C41C N3C 114.8(9) . . ? C41C C42C O43C 109.3(9) . . ? C44C O43C C42C 109.7(7) . . ? C44C O43C K3 119.3(5) . . ? C42C O43C K3 116.0(5) . . ? O43C C44C C45C 106.0(11) . . ? O46C C45C C44C 108.0(9) . . ? C47C O46C C45C 111.5(7) . . ? C47C O46C K3 117.1(6) . . ? C45C O46C K3 110.3(9) . . ? O46C C47C C48C 109.6(8) . . ? N4C C48C C47C 114.0(8) . . ? N3C C61C C62C 115.2(9) . . ? O63C C62C C61C 109.0(9) . . ? C64C O63C C62C 108.8(9) . . ? C64C O63C K3 115.4(7) . . ? C62C O63C K3 114.0(6) . . ? O63C C64C C65C 108.3(9) . . ? O66C C65C C64C 110.0(8) . . ? C67C O66C C65C 114.3(7) . . ? C67C O66C K3 118.0(6) . . ? C65C O66C K3 115.3(6) . . ? O66C C67C C68C 109.2(8) . . ? N4C C68C C67C 112.5(8) . . ? C68C N4C C48C 114.9(7) . . ? C68C N4C C28C 111.9(7) . . ? C48C N4C C28C 107.6(7) . . ? C68C N4C K3 107.0(5) . . ? C48C N4C K3 108.9(5) . . ? C28C N4C K3 106.1(5) . . ? C2D N1D C6D 115.9(7) . . ? C3D C2D N1D 126.8(8) . . ? C2D C3D C4D 118.1(8) . . ? C3D C4D C5D 124.5(8) . . ? C4D C5D C6D 119.7(7) . . ? C5D C6D N1D 114.9(8) . . ? C2E N1E C6E 120.0 . . ? C3E C2E N1E 120.0 . . ? C2E C3E C4E 120.0 . . ? C3E C4E C5E 120.0 . . ? C4E C5E C6E 120.0 . . ? C5E C6E N1E 120.0 . . ? C2F N1F C6F 120.0 . . ? N1F C2F C3F 120.0 . . ? C4F C3F C2F 120.0 . . ? C3F C4F C5F 120.0 . . ? C6F C5F C4F 120.0 . . ? C5F C6F N1F 120.0 . . ? C2G N1G C6G 120.0 . . ? C3G C2G N1G 120.0 . . ? C2G C3G C4G 120.0 . . ? C5G C4G C3G 120.0 . . ? C6G C5G C4G 120.0 . . ? C5G C6G N1G 120.0 . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 27.50 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 1.616 _refine_diff_density_min -1.011 _refine_diff_density_rms 0.099 _diffrn_orient_matrix_type standard _diffrn_orient_matrix_UB_11 0.0088464 _diffrn_orient_matrix_UB_12 -0.0031902 _diffrn_orient_matrix_UB_13 0.0385642 _diffrn_orient_matrix_UB_21 0.0145546 _diffrn_orient_matrix_UB_22 -0.0671877 _diffrn_orient_matrix_UB_23 -0.0006432 _diffrn_orient_matrix_UB_31 0.0698379 _diffrn_orient_matrix_UB_32 -0.0015758 _diffrn_orient_matrix_UB_33 -0.0072138 _symmetry_space_group_name_Hall '-P 1' _exptl_crystal_id 'Eichhorn/Kocak Sn1 232' _diffrn_measurement_frame_width-CCD -0.3 _diffrn_measurement_details 610,610,610,1200,1200 _diffrn_measurement_total_frames-CCD 4230 _diffrn_measurement_frame_time-CCD 13 _diffrn_measurement_total_time-CCD 23.5 _diffrn_source_voltage 50.00 _diffrn_source_current 30.00 _diffrn_detector_distance-CCD 5.200 _diffrn_measurement_frame_size-CCD 512 _diffrn_measurement_specimen_support 'glass capillary' _diffrn_detector 'CCD area detector' _diffrn_detector_type 'Bruker Smart Apex II' #_______________________________________________________________________________ # _publ_section_references ; Bruker (2005). Apex2. Bruker AXS Inc., Madison, Wisconsin, USA. Sheldrick, G. M. (1990). Acta Cryst. A46, 467-473. Sheldrick, G. M. (1996). SADABS. University of G\"ottingen, Germany. Sheldrick, G. M. (1997). SHELXL-97. University of G\"ottingen, Germany. Spek, A. L. (1990). Acta Cryst., A46, C-34. ; data_1669 _database_code_depnum_ccdc_archive 'CCDC 724228' _audit_creation_method 'SHELXL-97 & ZCIF' _chemical_name_systematic ; Isopropyl Nona-tin cluster ; _chemical_name_common 'Isopropyl Nona-tin' _chemical_formula_moiety '3(C18 H36 K N2 O6), (C3 H7 Sn9), 2(C5 H5 N)' _chemical_formula_sum 'C67 H125 K3 N8 O18 Sn9' _chemical_formula_weight 2516.26 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' K K 0.2009 0.2494 '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' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 14.4455(5) _cell_length_b 16.3419(5) _cell_length_c 22.3410(7) _cell_angle_alpha 85.7168(5) _cell_angle_beta 78.8654(5) _cell_angle_gamma 65.4855(5) _cell_volume 4708.1(3) _cell_formula_units_Z 2 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 21868 _cell_measurement_theta_min 2.2 _cell_measurement_theta_max 31.0 _exptl_crystal_description plate _exptl_crystal_colour black _exptl_crystal_size_max 0.46 _exptl_crystal_size_mid 0.37 _exptl_crystal_size_min 0.025 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.775 _exptl_crystal_density_method ? _exptl_crystal_F_000 2468 _exptl_absorpt_coefficient_mu 2.537 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.312 _exptl_absorpt_correction_T_max 0.939 _exptl_absorpt_process_details 'SADABS (Sheldrick, 1996)' _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'three-circle diffractometer' _diffrn_measurement_method '\w and \f scans' _diffrn_detector_area_resol_mean 11.198 _diffrn_standards_decay_% 0 _diffrn_reflns_number 40254 _diffrn_reflns_av_R_equivalents 0.0239 _diffrn_reflns_av_sigmaI/netI 0.0386 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_limit_l_max 29 _diffrn_reflns_theta_min 2.30 _diffrn_reflns_theta_max 27.50 _reflns_number_total 21468 _reflns_number_gt 17808 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Apex2 (Bruker, 2005)' _computing_cell_refinement Apex2 _computing_data_reduction Apex2 _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'XSHEL (Bruker, 2004)' _computing_publication_material SHELXL-97 _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0151P)^2^+2.395P], P=(max(Fo^2^,0)+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 21468 _refine_ls_number_parameters 993 _refine_ls_number_restraints 108 _refine_ls_R_factor_all 0.0491 _refine_ls_R_factor_gt 0.0384 _refine_ls_wR_factor_ref 0.0859 _refine_ls_wR_factor_gt 0.0821 _refine_ls_goodness_of_fit_ref 1.000 _refine_ls_restrained_S_all 0.998 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Sn1 Sn 0.09328(2) 0.36415(2) 0.815426(13) 0.02523(7) Uani 1 1 d . . . Sn2 Sn 0.07017(3) 0.20722(2) 0.785945(15) 0.03237(8) Uani 1 1 d . . . Sn3 Sn 0.16881(2) 0.24723(2) 0.661181(13) 0.02682(7) Uani 1 1 d . . . Sn4 Sn 0.18734(3) 0.41091(2) 0.701509(14) 0.02889(7) Uani 1 1 d . . . Sn5 Sn 0.22650(3) 0.19281(2) 0.866247(14) 0.03176(7) Uani 1 1 d . . . Sn6 Sn 0.28705(3) 0.09517(2) 0.735472(14) 0.03048(7) Uani 1 1 d . . . Sn7 Sn 0.37254(2) 0.23993(2) 0.677288(13) 0.02480(7) Uani 1 1 d . . . Sn8 Sn 0.31253(2) 0.33795(2) 0.802990(15) 0.03073(7) Uani 1 1 d . . . Sn9 Sn 0.43187(3) 0.14045(2) 0.789667(16) 0.03799(8) Uani 1 1 d . . . C1 C 0.0028(4) 0.4576(3) 0.8951(2) 0.0377(11) Uani 1 1 d . . . H1 H -0.0097 0.4204 0.9307 0.045 Uiso 1 1 calc R . . C2 C 0.0601(6) 0.5076(6) 0.9131(4) 0.082(3) Uani 1 1 d . . . H2A H 0.0141 0.5533 0.9439 0.123 Uiso 1 1 calc R . . H2B H 0.0836 0.5368 0.8772 0.123 Uiso 1 1 calc R . . H2C H 0.1200 0.4653 0.9301 0.123 Uiso 1 1 calc R . . C3 C -0.1006(5) 0.5216(4) 0.8812(3) 0.0648(18) Uani 1 1 d . . . H3A H -0.1425 0.5576 0.9176 0.097 Uiso 1 1 calc R . . H3B H -0.1359 0.4875 0.8689 0.097 Uiso 1 1 calc R . . H3C H -0.0908 0.5616 0.8480 0.097 Uiso 1 1 calc R . . K1 K 0.61607(7) 0.58405(6) 0.64312(4) 0.02592(19) Uani 1 1 d . . . C11A C 0.8317(4) 0.5800(4) 0.7128(3) 0.0519(15) Uani 1 1 d . . . H11A H 0.8505 0.6169 0.6796 0.062 Uiso 1 1 calc R D . H11B H 0.8903 0.5524 0.7350 0.062 Uiso 1 1 calc R . . C12A C 0.7380(4) 0.6405(4) 0.7559(3) 0.0507(15) Uani 1 1 d . D . H12A H 0.7178 0.6046 0.7893 0.061 Uiso 1 1 calc R . . H12B H 0.7540 0.6855 0.7740 0.061 Uiso 1 1 calc R . . O13A O 0.6554(3) 0.6848(3) 0.72285(18) 0.0477(10) Uani 1 1 d . D . C14A C 0.5691(5) 0.7526(4) 0.7584(3) 0.0524(15) Uani 1 1 d . . . H14A H 0.5916 0.7944 0.7751 0.063 Uiso 1 1 calc R D . H14B H 0.5388 0.7248 0.7931 0.063 Uiso 1 1 calc R . . C15A C 0.4897(5) 0.8033(4) 0.7196(3) 0.0492(14) Uani 1 1 d . D . H15A H 0.4319 0.8538 0.7432 0.059 Uiso 1 1 calc R . . H15B H 0.5209 0.8282 0.6836 0.059 Uiso 1 1 calc R . . O16A O 0.4522(3) 0.7434(2) 0.70035(16) 0.0384(8) Uani 1 1 d . D . C17A C 0.3693(4) 0.7908(4) 0.6680(2) 0.0435(13) Uani 1 1 d . . . H17A H 0.3926 0.8222 0.6326 0.052 Uiso 1 1 calc R D . H17B H 0.3109 0.8363 0.6950 0.052 Uiso 1 1 calc R . . C18A C 0.3350(4) 0.7246(4) 0.6463(2) 0.0436(13) Uani 1 1 d . D . H18A H 0.3178 0.6901 0.6818 0.052 Uiso 1 1 calc R A 1 H18B H 0.2712 0.7582 0.6293 0.052 Uiso 1 1 calc R A 1 C21A C 0.8201(5) 0.4369(4) 0.7306(3) 0.0564(16) Uani 1 1 d . . . H21A H 0.7757 0.4654 0.7694 0.068 Uiso 1 1 calc R D . H21B H 0.8918 0.4048 0.7381 0.068 Uiso 1 1 calc R . . C22A C 0.7852(6) 0.3701(4) 0.7117(3) 0.0610(18) Uani 1 1 d . D . H22A H 0.8289 0.3412 0.6727 0.073 Uiso 1 1 calc R . . H22B H 0.7928 0.3228 0.7430 0.073 Uiso 1 1 calc R . . O23A O 0.6801(3) 0.4138(2) 0.70441(17) 0.0464(9) Uani 1 1 d . D . C24A C 0.6475(6) 0.3536(4) 0.6812(3) 0.0559(16) Uani 1 1 d . . . H24A H 0.6636 0.2988 0.7066 0.067 Uiso 1 1 calc R D . H24B H 0.6849 0.3355 0.6390 0.067 Uiso 1 1 calc R . . C25A C 0.5368(5) 0.3973(4) 0.6817(3) 0.0560(17) Uani 1 1 d . D . H25A H 0.5129 0.3537 0.6690 0.067 Uiso 1 1 calc R . . H25B H 0.4999 0.4182 0.7235 0.067 Uiso 1 1 calc R . . O26A O 0.5134(3) 0.4726(3) 0.64082(18) 0.0470(9) Uani 1 1 d . D . C27A C 0.4061(5) 0.5181(5) 0.6425(3) 0.0529(15) Uani 1 1 d . . . H27A H 0.3723 0.5482 0.6826 0.063 Uiso 1 1 calc R D . H27B H 0.3770 0.4745 0.6372 0.063 Uiso 1 1 calc R . . C28A C 0.3856(4) 0.5862(4) 0.5929(3) 0.0503(15) Uani 1 1 d . D . H28A H 0.4247 0.5556 0.5536 0.060 Uiso 1 1 calc R B 1 H28B H 0.3111 0.6107 0.5907 0.060 Uiso 1 1 calc R B 1 N1A N 0.8168(3) 0.5074(3) 0.6854(2) 0.0413(10) Uani 1 1 d U D . C31A C 0.8990(4) 0.4705(5) 0.6320(3) 0.0614(18) Uani 1 1 d U . . H31A H 0.9042 0.4103 0.6224 0.074 Uiso 1 1 calc R D . H31B H 0.9656 0.4624 0.6426 0.074 Uiso 1 1 calc R . . C32A C 0.8829(5) 0.5267(5) 0.5769(3) 0.0648(19) Uani 1 1 d U D . H32A H 0.8702 0.5888 0.5870 0.078 Uiso 1 1 calc R C 1 H32B H 0.9462 0.5029 0.5454 0.078 Uiso 1 1 calc R C 1 O33A O 0.7991(3) 0.5281(3) 0.55358(16) 0.0420(8) Uani 0.824(9) 1 d PDU D 1 C34A C 0.7891(5) 0.5839(5) 0.5004(3) 0.0486(19) Uani 0.824(9) 1 d PDU D 1 H34A H 0.8517 0.5578 0.4687 0.058 Uiso 0.824(9) 1 calc PR D 1 H34B H 0.7804 0.6448 0.5109 0.058 Uiso 0.824(9) 1 calc PR D 1 C35A C 0.6973(5) 0.5891(5) 0.4776(3) 0.0476(18) Uani 0.824(9) 1 d PDU D 1 H35A H 0.6937 0.6204 0.4379 0.057 Uiso 0.824(9) 1 calc PR D 1 H35B H 0.7035 0.5276 0.4713 0.057 Uiso 0.824(9) 1 calc PR D 1 O36A O 0.6059(3) 0.6360(4) 0.5196(2) 0.0422(13) Uani 0.824(9) 1 d PDU D 1 C37A C 0.5168(5) 0.6530(6) 0.4954(3) 0.0451(16) Uani 0.824(9) 1 d PDU D 1 H37A H 0.5149 0.5955 0.4862 0.054 Uiso 0.824(9) 1 calc PR D 1 H37B H 0.5181 0.6871 0.4569 0.054 Uiso 0.824(9) 1 calc PR D 1 C38A C 0.4221(4) 0.7066(4) 0.5410(2) 0.0465(13) Uani 0.824(9) 1 d PDU D 1 H38A H 0.4238 0.7649 0.5484 0.056 Uiso 0.824(9) 1 calc PR D 1 H38B H 0.3598 0.7195 0.5232 0.056 Uiso 0.824(9) 1 calc PR D 1 N2A N 0.4128(3) 0.6612(3) 0.59987(18) 0.0372(9) Uani 0.824(9) 1 d PDU D 1 O33D O 0.7991(3) 0.5281(3) 0.55358(16) 0.0420(8) Uani 0.176(9) 1 d PD D 2 C34D C 0.771(2) 0.5567(14) 0.4949(6) 0.0486(19) Uani 0.176(9) 1 d PD D 2 H34C H 0.7383 0.5194 0.4824 0.058 Uiso 0.176(9) 1 calc PR D 2 H34D H 0.8335 0.5482 0.4642 0.058 Uiso 0.176(9) 1 calc PR D 2 C35D C 0.6977(10) 0.6522(14) 0.4967(10) 0.0476(18) Uani 0.176(9) 1 d PD D 2 H35C H 0.7281 0.6889 0.5122 0.057 Uiso 0.176(9) 1 calc PR D 2 H35D H 0.6859 0.6725 0.4549 0.057 Uiso 0.176(9) 1 calc PR D 2 O36D O 0.6027(8) 0.6655(15) 0.5344(8) 0.0422(13) Uani 0.176(9) 1 d PD D 2 C37D C 0.5288(10) 0.664(3) 0.5022(8) 0.0451(16) Uani 0.176(9) 1 d PD D 2 H37C H 0.5443 0.6011 0.4922 0.054 Uiso 0.176(9) 1 calc PR D 2 H37D H 0.5312 0.6974 0.4636 0.054 Uiso 0.176(9) 1 calc PR D 2 C38D C 0.4221(4) 0.7066(4) 0.5410(2) 0.0465(13) Uani 0.176(9) 1 d PD D 2 H38C H 0.4059 0.7704 0.5487 0.056 Uiso 0.176(9) 1 calc PR D 2 H38D H 0.3705 0.7052 0.5181 0.056 Uiso 0.176(9) 1 calc PR D 2 N2D N 0.4128(3) 0.6612(3) 0.59987(18) 0.0372(9) Uani 0.176(9) 1 d PD D 2 K2 K 0.95517(8) 0.89292(6) 0.62663(4) 0.02796(19) Uani 1 1 d . . . N1B N 0.8933(3) 1.0319(3) 0.72237(18) 0.0345(9) Uani 1 1 d . F . C11B C 0.9295(4) 1.1011(3) 0.6967(2) 0.0401(12) Uani 1 1 d . . . H11C H 0.9206 1.1417 0.7301 0.048 Uiso 1 1 calc R F . H11D H 0.8850 1.1375 0.6675 0.048 Uiso 1 1 calc R . . C12B C 1.0387(4) 1.0660(4) 0.6651(2) 0.0428(13) Uani 1 1 d . F . H12C H 1.0586 1.1168 0.6528 0.051 Uiso 1 1 calc R . . H12D H 1.0840 1.0274 0.6933 0.051 Uiso 1 1 calc R . . O13B O 1.0523(3) 1.0149(2) 0.61223(16) 0.0354(8) Uani 1 1 d . F . C14B C 1.1573(4) 0.9774(4) 0.5826(3) 0.0445(13) Uani 1 1 d . . . H14C H 1.1995 0.9307 0.6088 0.053 Uiso 1 1 calc R F . H14D H 1.1839 1.0249 0.5756 0.053 Uiso 1 1 calc R . . C15B C 1.1657(4) 0.9368(4) 0.5232(3) 0.0477(14) Uani 1 1 d . F . H15C H 1.1209 0.9827 0.4978 0.057 Uiso 1 1 calc R . . H15D H 1.2379 0.9148 0.5010 0.057 Uiso 1 1 calc R . . O16B O 1.1347(3) 0.8638(2) 0.53394(15) 0.0369(8) Uani 1 1 d . F . C17B C 1.1387(4) 0.8257(4) 0.4780(2) 0.0414(12) Uani 1 1 d . . . H17C H 1.2070 0.8114 0.4517 0.050 Uiso 1 1 calc R F . H17D H 1.0848 0.8690 0.4562 0.050 Uiso 1 1 calc R . . C18B C 1.1207(4) 0.7410(3) 0.4916(2) 0.0391(11) Uani 1 1 d . F . H18C H 1.1294 0.7115 0.4525 0.047 Uiso 1 1 calc R . . H18D H 1.1743 0.6992 0.5142 0.047 Uiso 1 1 calc R . . C21B C 0.7801(4) 1.0727(4) 0.7409(2) 0.0411(12) Uani 1 1 d . . . H21C H 0.7594 1.1311 0.7611 0.049 Uiso 1 1 calc R F . H21D H 0.7595 1.0332 0.7712 0.049 Uiso 1 1 calc R . . C22B C 0.7224(4) 1.0878(3) 0.6885(2) 0.0403(12) Uani 1 1 d . F . H22C H 0.6470 1.1191 0.7032 0.048 Uiso 1 1 calc R . . H22D H 0.7437 1.1257 0.6570 0.048 Uiso 1 1 calc R . . O23B O 0.7460(3) 1.0025(2) 0.66303(17) 0.0407(8) Uani 1 1 d . F . C24B C 0.6729(4) 1.0084(4) 0.6261(3) 0.0480(14) Uani 1 1 d . . . H24C H 0.6695 1.0544 0.5942 0.058 Uiso 1 1 calc R F . H24D H 0.6033 1.0261 0.6516 0.058 Uiso 1 1 calc R . . C25B C 0.7066(4) 0.9183(4) 0.5972(3) 0.0502(14) Uani 1 1 d . F . H25C H 0.7111 0.8722 0.6292 0.060 Uiso 1 1 calc R . . H25D H 0.6555 0.9202 0.5728 0.060 Uiso 1 1 calc R . . O26B O 0.8054(3) 0.8954(2) 0.55887(16) 0.0360(8) Uani 1 1 d . F . C27B C 0.8301(4) 0.8214(4) 0.5204(3) 0.0428(12) Uani 1 1 d . . . H27C H 0.7829 0.8394 0.4904 0.051 Uiso 1 1 calc R F . H27D H 0.8207 0.7716 0.5450 0.051 Uiso 1 1 calc R . . C28B C 0.9402(4) 0.7901(4) 0.4874(2) 0.0395(12) Uani 1 1 d . F . H28C H 0.9538 0.7419 0.4583 0.047 Uiso 1 1 calc R . . H28D H 0.9483 0.8409 0.4634 0.047 Uiso 1 1 calc R . . C31B C 0.9417(5) 0.9894(4) 0.7760(2) 0.0441(13) Uani 1 1 d . . . H31E H 0.9076 1.0313 0.8112 0.053 Uiso 1 1 calc R F . H31F H 1.0155 0.9795 0.7669 0.053 Uiso 1 1 calc R . . C32B C 0.9346(5) 0.9014(4) 0.7932(2) 0.0459(13) Uani 1 1 d . F . H32G H 0.9606 0.8798 0.8318 0.055 Uiso 1 1 calc R E 1 H32H H 0.8614 0.9097 0.7997 0.055 Uiso 1 1 calc R E 1 O33B O 0.9937(3) 0.8372(2) 0.74637(16) 0.0409(8) Uani 0.919(10) 1 d PDU F 1 C34B C 0.9793(5) 0.7553(4) 0.7606(3) 0.0408(15) Uani 0.919(10) 1 d PDU F 1 H34E H 0.9064 0.7664 0.7609 0.049 Uiso 0.919(10) 1 calc PR F 1 H34F H 0.9956 0.7339 0.8014 0.049 Uiso 0.919(10) 1 calc PR F 1 C35B C 1.0483(5) 0.6870(4) 0.7140(3) 0.0404(15) Uani 0.919(10) 1 d PDU F 1 H34G H 1.1195 0.6834 0.7085 0.049 Uiso 0.919(10) 1 calc PR F 1 H34H H 1.0497 0.6272 0.7269 0.049 Uiso 0.919(10) 1 calc PR F 1 O36B O 1.0094(3) 0.7128(2) 0.65729(16) 0.0420(8) Uani 0.919(10) 1 d PDU F 1 O33E O 0.9937(3) 0.8372(2) 0.74637(16) 0.0409(8) Uani 0.081(10) 1 d PDU F 2 C34E C 1.025(4) 0.7417(10) 0.7551(14) 0.040(8) Uani 0.081(10) 1 d PDU F 2 H34J H 1.0117 0.7282 0.7990 0.048 Uiso 0.081(10) 1 calc PR F 2 H34K H 1.1003 0.7093 0.7394 0.048 Uiso 0.081(10) 1 calc PR F 2 C35E C 0.965(4) 0.713(3) 0.7213(7) 0.036(7) Uani 0.081(10) 1 d PDU F 2 H35E H 0.9706 0.6522 0.7342 0.043 Uiso 0.081(10) 1 calc PR F 2 H35F H 0.8915 0.7554 0.7290 0.043 Uiso 0.081(10) 1 calc PR F 2 O36E O 1.0094(3) 0.7128(2) 0.65729(16) 0.0420(8) Uani 0.081(10) 1 d PDU F 2 C37B C 1.0694(4) 0.6485(3) 0.6118(2) 0.0420(12) Uani 1 1 d . . . H37E H 1.0744 0.5884 0.6266 0.050 Uiso 1 1 calc R F 1 H37F H 1.1401 0.6465 0.6021 0.050 Uiso 1 1 calc R F 1 C38B C 1.0216(5) 0.6712(3) 0.5554(3) 0.0445(13) Uani 1 1 d . F . H38E H 1.0612 0.6219 0.5253 0.053 Uiso 1 1 calc R . . H38F H 0.9501 0.6751 0.5660 0.053 Uiso 1 1 calc R . . N2B N 1.0188(3) 0.7558(3) 0.52722(17) 0.0316(8) Uani 1 1 d . F . K3 K 0.37096(7) 0.71587(6) 0.95388(4) 0.02541(18) Uani 1 1 d . . . N1C N 0.5117(3) 0.7239(3) 1.03419(19) 0.0359(9) Uani 1 1 d . . . C11C C 0.6195(4) 0.6626(4) 1.0116(3) 0.0442(13) Uani 1 1 d . . . H11E H 0.6596 0.6513 1.0449 0.053 Uiso 1 1 calc R . . H11F H 0.6494 0.6923 0.9780 0.053 Uiso 1 1 calc R . . C12C C 0.6311(4) 0.5742(4) 0.9889(3) 0.0435(13) Uani 1 1 d . . . H12E H 0.7053 0.5344 0.9772 0.052 Uiso 1 1 calc R . . H12F H 0.5999 0.5443 1.0218 0.052 Uiso 1 1 calc R . . O13C O 0.5810(3) 0.5886(2) 0.93751(17) 0.0387(8) Uani 1 1 d . . . C14C C 0.6029(4) 0.5060(3) 0.9091(3) 0.0442(13) Uani 1 1 d . . . H14E H 0.5798 0.4674 0.9389 0.053 Uiso 1 1 calc R . . H14F H 0.6784 0.4740 0.8952 0.053 Uiso 1 1 calc R . . C15C C 0.5491(4) 0.5230(4) 0.8562(3) 0.0422(12) Uani 1 1 d . . . H15E H 0.5686 0.5649 0.8276 0.051 Uiso 1 1 calc R . . H15F H 0.5702 0.4659 0.8342 0.051 Uiso 1 1 calc R . . O16C O 0.4408(3) 0.5607(2) 0.87695(15) 0.0335(7) Uani 1 1 d . . . C17C C 0.3873(4) 0.5653(4) 0.8287(2) 0.0400(12) Uani 1 1 d . . . H17E H 0.4077 0.5040 0.8130 0.048 Uiso 1 1 calc R . . H17F H 0.4060 0.6014 0.7949 0.048 Uiso 1 1 calc R . . C18C C 0.2727(4) 0.6076(4) 0.8516(2) 0.0383(11) Uani 1 1 d . . . H18E H 0.2370 0.6061 0.8183 0.046 Uiso 1 1 calc R . . H18F H 0.2555 0.5708 0.8854 0.046 Uiso 1 1 calc R . . C21C C 0.4778(4) 0.6964(4) 1.0959(2) 0.0408(12) Uani 1 1 d . . . H21E H 0.5127 0.7113 1.1248 0.049 Uiso 1 1 calc R . . H21F H 0.5004 0.6303 1.0963 0.049 Uiso 1 1 calc R . . C22C C 0.3624(4) 0.7402(4) 1.1182(2) 0.0401(12) Uani 1 1 d . . . H22E H 0.3463 0.7243 1.1614 0.048 Uiso 1 1 calc R . . H22F H 0.3380 0.8064 1.1156 0.048 Uiso 1 1 calc R . . O23C O 0.3108(2) 0.7111(2) 1.08234(14) 0.0315(7) Uani 1 1 d . . . C24C C 0.2015(4) 0.7551(4) 1.1003(2) 0.0400(12) Uani 1 1 d . . . H24E H 0.1781 0.8199 1.0905 0.048 Uiso 1 1 calc R . . H24F H 0.1824 0.7494 1.1449 0.048 Uiso 1 1 calc R . . C25C C 0.1495(4) 0.7144(4) 1.0681(2) 0.0365(11) Uani 1 1 d . . . H25E H 0.1744 0.6492 1.0768 0.044 Uiso 1 1 calc R . . H25F H 0.0739 0.7427 1.0827 0.044 Uiso 1 1 calc R . . O26C O 0.1719(2) 0.7280(2) 1.00425(13) 0.0311(7) Uani 1 1 d . . . C27C C 0.1221(4) 0.6919(4) 0.9719(2) 0.0360(11) Uani 1 1 d . . . H27E H 0.0491 0.7097 0.9921 0.043 Uiso 1 1 calc R . . H27F H 0.1571 0.6254 0.9712 0.043 Uiso 1 1 calc R . . C28C C 0.1268(4) 0.7276(4) 0.9076(2) 0.0379(11) Uani 1 1 d . . . H28E H 0.0879 0.7060 0.8856 0.045 Uiso 1 1 calc R . . H28F H 0.0922 0.7941 0.9093 0.045 Uiso 1 1 calc R . . C31C C 0.5039(5) 0.8162(4) 1.0362(3) 0.0459(13) Uani 1 1 d . . . H31G H 0.5637 0.8151 1.0521 0.055 Uiso 1 1 calc R . . H31H H 0.4403 0.8524 1.0648 0.055 Uiso 1 1 calc R . . C32C C 0.5012(4) 0.8608(4) 0.9750(3) 0.0433(13) Uani 1 1 d . . . H32E H 0.5029 0.9203 0.9779 0.052 Uiso 1 1 calc R . . H32F H 0.5621 0.8235 0.9451 0.052 Uiso 1 1 calc R . . O33C O 0.4085(3) 0.8713(2) 0.95559(15) 0.0335(7) Uani 1 1 d . . . C34C C 0.3965(4) 0.9214(3) 0.9000(2) 0.0387(11) Uani 1 1 d . . . H34L H 0.4559 0.8899 0.8675 0.046 Uiso 1 1 calc R . . H34M H 0.3942 0.9817 0.9061 0.046 Uiso 1 1 calc R . . C35C C 0.2990(4) 0.9305(3) 0.8820(2) 0.0398(12) Uani 1 1 d . . . H35G H 0.2410 0.9547 0.9166 0.048 Uiso 1 1 calc R . . H35H H 0.2840 0.9731 0.8476 0.048 Uiso 1 1 calc R . . O36C O 0.3090(3) 0.8444(2) 0.86408(15) 0.0318(7) Uani 1 1 d . . . C37C C 0.2216(4) 0.8524(3) 0.8399(2) 0.0367(11) Uani 1 1 d . . . H37G H 0.2144 0.8924 0.8040 0.044 Uiso 1 1 calc R . . H37H H 0.1582 0.8794 0.8710 0.044 Uiso 1 1 calc R . . C38C C 0.2342(4) 0.7615(3) 0.8216(2) 0.0345(10) Uani 1 1 d . . . H38G H 0.1780 0.7691 0.7995 0.041 Uiso 1 1 calc R . . H38H H 0.3006 0.7334 0.7931 0.041 Uiso 1 1 calc R . . N2C N 0.2324(3) 0.7008(3) 0.87307(16) 0.0290(8) Uani 1 1 d . . . N10 N 0.7322(5) 0.8131(4) 0.8512(3) 0.0606(14) Uani 1 1 d . . . C11 C 0.6754(5) 0.8993(4) 0.8455(3) 0.0523(15) Uani 1 1 d . . . H11 H 0.6405 0.9173 0.8116 0.063 Uiso 1 1 calc R . . C12 C 0.6631(5) 0.9640(4) 0.8840(3) 0.0509(14) Uani 1 1 d . . . H12 H 0.6217 1.0252 0.8765 0.061 Uiso 1 1 calc R . . C13 C 0.7100(5) 0.9417(5) 0.9338(3) 0.0540(15) Uani 1 1 d . . . H13 H 0.7021 0.9867 0.9613 0.065 Uiso 1 1 calc R . . C14 C 0.7695(5) 0.8520(5) 0.9434(3) 0.0622(18) Uani 1 1 d . . . H14 H 0.8025 0.8332 0.9779 0.075 Uiso 1 1 calc R . . C15 C 0.7791(5) 0.7893(4) 0.8999(4) 0.0658(19) Uani 1 1 d . . . H15 H 0.8207 0.7275 0.9053 0.079 Uiso 1 1 calc R . . N20 N 0.0418(5) 0.0185(5) 0.0465(4) 0.0708(18) Uani 0.50 1 d P G 1 C21 C 0.0418(5) 0.0185(5) 0.0465(4) 0.0708(18) Uani 0.50 1 d P G 2 H21 H 0.0706 0.0310 0.0776 0.085 Uiso 0.50 1 calc PR G 2 C22 C -0.0068(5) -0.0372(4) 0.0552(3) 0.0626(19) Uani 1 1 d . . . H22 H -0.0132 -0.0642 0.0940 0.075 Uiso 1 1 calc R G 1 C23 C 0.0471(5) 0.0564(4) -0.0106(4) 0.069(2) Uani 1 1 d . . . H23 H 0.0797 0.0970 -0.0190 0.083 Uiso 1 1 calc R G 1 N30 N 0.4486(10) 0.9211(9) 0.5362(6) 0.065(2) Uani 0.50 1 d PU H -1 C31 C 0.5193(12) 0.9001(10) 0.4852(6) 0.056(3) Uani 0.50 1 d PU H -1 H31 H 0.5404 0.8420 0.4685 0.067 Uiso 0.50 1 calc PR H -1 C32 C 0.5640(13) 0.9525(14) 0.4548(7) 0.054(3) Uani 0.50 1 d PU H -1 H32 H 0.6118 0.9337 0.4175 0.065 Uiso 0.50 1 calc PR H -1 C33 C 0.5363(13) 1.0354(11) 0.4809(7) 0.065(2) Uani 0.50 1 d PU H -1 H33 H 0.5671 1.0750 0.4634 0.078 Uiso 0.50 1 calc PR H -1 C34 C 0.4616(14) 1.0587(13) 0.5338(8) 0.056(3) Uani 0.50 1 d PU H -1 H34 H 0.4388 1.1160 0.5521 0.067 Uiso 0.50 1 calc PR H -1 C35 C 0.4229(11) 1.0021(11) 0.5582(6) 0.054(3) Uani 0.50 1 d PU H -1 H35 H 0.3726 1.0203 0.5945 0.065 Uiso 0.50 1 calc PR H -1 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 0.02377(15) 0.02421(15) 0.02621(14) -0.00350(11) -0.00160(11) -0.00900(12) Sn2 0.03044(17) 0.04146(19) 0.03171(16) -0.00961(13) 0.00386(13) -0.02353(15) Sn3 0.02792(16) 0.03168(16) 0.02495(14) -0.00132(12) -0.00809(12) -0.01452(13) Sn4 0.03421(17) 0.02085(15) 0.02960(15) 0.00711(11) -0.00845(13) -0.00925(13) Sn5 0.03930(18) 0.03103(17) 0.02087(14) 0.00574(12) -0.00596(12) -0.01105(14) Sn6 0.03977(18) 0.02005(15) 0.02867(15) -0.00056(11) -0.00097(13) -0.01146(13) Sn7 0.02268(15) 0.02887(15) 0.02308(14) 0.00156(11) -0.00068(11) -0.01247(12) Sn8 0.02765(16) 0.03775(18) 0.03347(16) -0.00323(13) -0.01013(13) -0.01734(14) Sn9 0.02783(17) 0.0420(2) 0.03531(18) 0.00639(14) -0.01237(14) -0.00373(15) C1 0.043(3) 0.037(3) 0.037(3) -0.006(2) -0.001(2) -0.023(2) C2 0.070(5) 0.100(6) 0.090(6) -0.056(5) 0.012(4) -0.052(5) C3 0.052(4) 0.052(4) 0.076(5) -0.025(3) 0.012(3) -0.013(3) K1 0.0235(5) 0.0282(5) 0.0269(4) -0.0009(4) -0.0034(4) -0.0117(4) C11A 0.030(3) 0.065(4) 0.061(4) -0.021(3) -0.013(3) -0.014(3) C12A 0.039(3) 0.056(4) 0.059(4) -0.024(3) -0.018(3) -0.015(3) O13A 0.035(2) 0.049(2) 0.058(2) -0.0258(18) -0.0103(17) -0.0103(18) C14A 0.047(3) 0.042(3) 0.064(4) -0.028(3) -0.010(3) -0.009(3) C15A 0.049(3) 0.029(3) 0.064(4) -0.011(2) -0.009(3) -0.009(3) O16A 0.0352(19) 0.0331(19) 0.0402(19) -0.0032(15) -0.0109(15) -0.0051(15) C17A 0.036(3) 0.040(3) 0.036(3) 0.002(2) -0.005(2) 0.003(2) C18A 0.026(3) 0.056(3) 0.039(3) -0.001(2) -0.007(2) -0.006(2) C21A 0.049(4) 0.049(4) 0.055(4) -0.001(3) -0.030(3) 0.004(3) C22A 0.077(5) 0.032(3) 0.062(4) 0.004(3) -0.035(4) -0.002(3) O23A 0.061(3) 0.0273(18) 0.050(2) 0.0024(16) -0.0185(19) -0.0143(18) C24A 0.083(5) 0.032(3) 0.053(4) -0.002(2) -0.010(3) -0.025(3) C25A 0.079(5) 0.048(3) 0.055(4) -0.003(3) 0.006(3) -0.047(4) O26A 0.047(2) 0.050(2) 0.060(2) 0.0100(19) -0.0127(19) -0.036(2) C27A 0.046(3) 0.074(4) 0.056(4) -0.001(3) -0.006(3) -0.043(3) C28A 0.032(3) 0.076(4) 0.052(3) -0.004(3) -0.015(2) -0.027(3) N1A 0.027(2) 0.048(3) 0.043(2) -0.016(2) -0.0089(18) -0.0053(19) C31A 0.024(3) 0.085(5) 0.062(4) -0.027(3) -0.007(3) -0.005(3) C32A 0.044(3) 0.100(6) 0.060(4) -0.027(4) 0.021(3) -0.046(4) O33A 0.0328(19) 0.047(2) 0.0404(19) 0.0014(16) 0.0035(15) -0.0154(17) C34A 0.049(4) 0.046(4) 0.046(3) 0.006(3) 0.017(3) -0.026(3) C35A 0.048(4) 0.052(4) 0.023(3) 0.005(3) 0.005(3) -0.007(3) O36A 0.040(2) 0.059(4) 0.019(2) 0.000(2) -0.0009(17) -0.014(2) C37A 0.054(4) 0.048(4) 0.029(3) 0.001(2) -0.010(3) -0.016(3) C38A 0.040(3) 0.056(4) 0.036(3) 0.006(2) -0.015(2) -0.010(3) N2A 0.030(2) 0.046(3) 0.033(2) 0.0010(18) -0.0089(17) -0.0105(19) O33D 0.0328(19) 0.047(2) 0.0404(19) 0.0014(16) 0.0035(15) -0.0154(17) C34D 0.049(4) 0.046(4) 0.046(3) 0.006(3) 0.017(3) -0.026(3) C35D 0.048(4) 0.052(4) 0.023(3) 0.005(3) 0.005(3) -0.007(3) O36D 0.040(2) 0.059(4) 0.019(2) 0.000(2) -0.0009(17) -0.014(2) C37D 0.054(4) 0.048(4) 0.029(3) 0.001(2) -0.010(3) -0.016(3) C38D 0.040(3) 0.056(4) 0.036(3) 0.006(2) -0.015(2) -0.010(3) N2D 0.030(2) 0.046(3) 0.033(2) 0.0010(18) -0.0089(17) -0.0105(19) K2 0.0287(5) 0.0257(5) 0.0313(5) 0.0004(4) -0.0087(4) -0.0115(4) N1B 0.045(2) 0.029(2) 0.033(2) 0.0009(16) -0.0129(18) -0.0158(19) C11B 0.056(3) 0.032(3) 0.042(3) -0.001(2) -0.016(2) -0.025(3) C12B 0.056(3) 0.045(3) 0.048(3) 0.003(2) -0.023(3) -0.036(3) O13B 0.0356(19) 0.0335(18) 0.046(2) 0.0029(15) -0.0135(15) -0.0206(16) C14B 0.032(3) 0.037(3) 0.071(4) 0.007(3) -0.013(3) -0.019(2) C15B 0.038(3) 0.037(3) 0.062(4) 0.009(3) 0.004(3) -0.016(2) O16B 0.039(2) 0.0322(18) 0.0391(19) 0.0047(14) -0.0044(15) -0.0167(16) C17B 0.037(3) 0.046(3) 0.034(3) 0.004(2) -0.002(2) -0.013(2) C18B 0.040(3) 0.035(3) 0.033(2) -0.004(2) -0.006(2) -0.005(2) C21B 0.050(3) 0.036(3) 0.032(3) -0.008(2) -0.002(2) -0.014(2) C22B 0.035(3) 0.034(3) 0.045(3) -0.006(2) -0.003(2) -0.008(2) O23B 0.0307(19) 0.039(2) 0.048(2) -0.0095(16) -0.0101(16) -0.0068(16) C24B 0.026(3) 0.065(4) 0.047(3) -0.010(3) -0.008(2) -0.010(3) C25B 0.034(3) 0.072(4) 0.053(3) -0.004(3) -0.010(2) -0.029(3) O26B 0.0294(18) 0.0390(19) 0.0425(19) -0.0077(15) -0.0076(15) -0.0148(15) C27B 0.045(3) 0.044(3) 0.048(3) -0.005(2) -0.021(2) -0.021(3) C28B 0.043(3) 0.039(3) 0.034(3) -0.009(2) -0.013(2) -0.010(2) C31B 0.060(4) 0.041(3) 0.035(3) -0.001(2) -0.019(2) -0.018(3) C32B 0.061(4) 0.042(3) 0.035(3) 0.005(2) -0.016(3) -0.019(3) O33B 0.054(2) 0.0341(18) 0.0399(19) 0.0057(15) -0.0173(16) -0.0201(17) C34B 0.050(4) 0.038(3) 0.037(3) 0.010(2) -0.014(2) -0.020(3) C35B 0.046(3) 0.030(3) 0.043(3) 0.009(2) -0.016(2) -0.011(2) O36B 0.053(2) 0.0300(18) 0.0384(18) 0.0030(14) -0.0104(16) -0.0121(16) O33E 0.054(2) 0.0341(18) 0.0399(19) 0.0057(15) -0.0173(16) -0.0201(17) C34E 0.041(13) 0.038(9) 0.046(11) 0.003(9) -0.015(9) -0.018(9) C35E 0.040(12) 0.033(11) 0.035(9) -0.001(9) -0.010(8) -0.013(9) O36E 0.053(2) 0.0300(18) 0.0384(18) 0.0030(14) -0.0104(16) -0.0121(16) C37B 0.049(3) 0.027(3) 0.041(3) 0.005(2) -0.008(2) -0.008(2) C38B 0.062(4) 0.029(3) 0.046(3) -0.001(2) -0.014(3) -0.021(3) N2B 0.036(2) 0.028(2) 0.031(2) 0.0001(16) -0.0113(17) -0.0114(18) K3 0.0258(5) 0.0237(5) 0.0256(4) 0.0018(3) -0.0046(4) -0.0094(4) N1C 0.037(2) 0.037(2) 0.038(2) 0.0032(18) -0.0143(18) -0.0161(19) C11C 0.031(3) 0.052(3) 0.054(3) 0.008(3) -0.018(2) -0.019(3) C12C 0.025(3) 0.043(3) 0.055(3) 0.008(2) -0.010(2) -0.007(2) O13C 0.0297(18) 0.0279(18) 0.055(2) 0.0022(15) -0.0110(16) -0.0070(15) C14C 0.027(3) 0.027(3) 0.066(4) -0.006(2) 0.000(2) 0.000(2) C15C 0.033(3) 0.034(3) 0.049(3) -0.009(2) 0.008(2) -0.009(2) O16C 0.0305(18) 0.0304(17) 0.0348(17) -0.0057(13) 0.0018(14) -0.0099(14) C17C 0.050(3) 0.035(3) 0.035(3) -0.010(2) -0.005(2) -0.016(2) C18C 0.044(3) 0.044(3) 0.035(3) -0.006(2) -0.009(2) -0.023(3) C21C 0.044(3) 0.049(3) 0.038(3) 0.005(2) -0.023(2) -0.021(3) C22C 0.048(3) 0.042(3) 0.029(2) -0.003(2) -0.011(2) -0.016(3) O23C 0.0281(17) 0.0360(18) 0.0263(16) -0.0042(13) -0.0057(13) -0.0080(14) C24C 0.033(3) 0.048(3) 0.024(2) -0.006(2) 0.0005(19) -0.004(2) C25C 0.024(2) 0.050(3) 0.025(2) 0.005(2) 0.0004(18) -0.008(2) O26C 0.0288(17) 0.0418(19) 0.0229(15) 0.0014(13) -0.0018(13) -0.0160(15) C27C 0.034(3) 0.044(3) 0.034(2) 0.005(2) -0.005(2) -0.021(2) C28C 0.030(3) 0.054(3) 0.034(3) 0.004(2) -0.011(2) -0.021(2) C31C 0.059(4) 0.046(3) 0.048(3) -0.002(2) -0.022(3) -0.031(3) C32C 0.045(3) 0.037(3) 0.058(3) 0.004(2) -0.015(3) -0.025(3) O33C 0.0361(18) 0.0291(17) 0.0394(18) 0.0067(14) -0.0077(15) -0.0180(15) C34C 0.049(3) 0.028(3) 0.041(3) 0.008(2) -0.004(2) -0.022(2) C35C 0.048(3) 0.023(2) 0.044(3) 0.007(2) -0.014(2) -0.009(2) O36C 0.0351(18) 0.0253(16) 0.0344(17) 0.0055(13) -0.0094(14) -0.0112(14) C37C 0.037(3) 0.038(3) 0.032(2) 0.008(2) -0.012(2) -0.013(2) C38C 0.036(3) 0.044(3) 0.024(2) 0.0032(19) -0.0093(19) -0.016(2) N2C 0.029(2) 0.033(2) 0.0253(18) 0.0002(15) -0.0051(15) -0.0133(17) N10 0.068(4) 0.059(4) 0.061(3) -0.010(3) 0.001(3) -0.036(3) C11 0.061(4) 0.059(4) 0.048(3) -0.002(3) -0.008(3) -0.036(3) C12 0.048(3) 0.049(3) 0.057(4) -0.005(3) -0.007(3) -0.021(3) C13 0.054(4) 0.060(4) 0.050(3) -0.019(3) 0.000(3) -0.027(3) C14 0.050(4) 0.092(6) 0.049(4) 0.015(4) -0.012(3) -0.034(4) C15 0.053(4) 0.041(4) 0.087(5) 0.009(3) 0.007(4) -0.014(3) N20 0.047(4) 0.062(4) 0.095(5) -0.007(4) -0.007(3) -0.015(3) C21 0.047(4) 0.062(4) 0.095(5) -0.007(4) -0.007(3) -0.015(3) C22 0.044(4) 0.043(4) 0.072(4) 0.008(3) 0.008(3) 0.000(3) C23 0.043(4) 0.038(3) 0.113(6) -0.010(4) 0.011(4) -0.013(3) N30 0.069(6) 0.077(7) 0.058(5) -0.010(5) 0.002(4) -0.042(5) C31 0.061(7) 0.046(7) 0.051(7) -0.022(5) -0.008(4) -0.009(5) C32 0.037(5) 0.078(8) 0.039(5) -0.021(6) 0.004(4) -0.018(6) C33 0.069(6) 0.077(7) 0.058(5) -0.010(5) 0.002(4) -0.042(5) C34 0.061(7) 0.046(7) 0.051(7) -0.022(5) -0.008(4) -0.009(5) C35 0.037(5) 0.078(8) 0.039(5) -0.021(6) 0.004(4) -0.018(6) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; 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 Sn1 C1 2.250(5) . ? Sn1 Sn4 2.8535(4) . ? Sn1 Sn2 2.8584(4) . ? Sn1 Sn5 2.9547(4) . ? Sn1 Sn8 2.9739(4) . ? Sn4 Sn7 2.9531(4) . ? Sn4 Sn3 3.0142(4) . ? Sn4 Sn8 3.0369(4) . ? Sn8 Sn9 2.9674(5) . ? Sn8 Sn7 3.1279(4) . ? Sn8 Sn5 3.2302(5) . ? Sn5 Sn9 2.9346(5) . ? Sn5 Sn2 3.0716(5) . ? Sn5 Sn6 3.2246(5) . ? Sn2 Sn6 2.9365(5) . ? Sn2 Sn3 3.0322(4) . ? Sn3 Sn6 2.9671(4) . ? Sn3 Sn7 2.9860(4) . ? Sn7 Sn9 2.9574(4) . ? Sn7 Sn6 3.1868(4) . ? Sn9 Sn6 2.9642(5) . ? C1 C2 1.500(8) . ? C1 C3 1.502(9) . ? C1 H1 1.0000 . ? C2 H2A 0.9800 . ? C2 H2B 0.9800 . ? C2 H2C 0.9800 . ? C3 H3A 0.9800 . ? C3 H3B 0.9800 . ? C3 H3C 0.9800 . ? K1 O36D 2.682(18) . ? K1 O26A 2.793(3) . ? K1 O13A 2.795(4) . ? K1 O33A 2.837(4) . ? K1 O36A 2.839(4) . ? K1 O16A 2.870(4) . ? K1 O23A 2.873(4) . ? K1 N1A 2.956(4) . ? K1 N2A 2.998(4) . ? C11A N1A 1.482(7) . ? C11A C12A 1.505(8) . ? C11A H11A 0.9900 . ? C11A H11B 0.9900 . ? C12A O13A 1.427(7) . ? C12A H12A 0.9900 . ? C12A H12B 0.9900 . ? O13A C14A 1.420(6) . ? C14A C15A 1.498(8) . ? C14A H14A 0.9900 . ? C14A H14B 0.9900 . ? C15A O16A 1.423(6) . ? C15A H15A 0.9900 . ? C15A H15B 0.9900 . ? O16A C17A 1.428(6) . ? C17A C18A 1.505(8) . ? C17A H17A 0.9900 . ? C17A H17B 0.9900 . ? C18A N2A 1.469(7) . ? C18A H18A 0.9900 . ? C18A H18B 0.9900 . ? C21A N1A 1.465(8) . ? C21A C22A 1.493(9) . ? C21A H21A 0.9900 . ? C21A H21B 0.9900 . ? C22A O23A 1.421(7) . ? C22A H22A 0.9900 . ? C22A H22B 0.9900 . ? O23A C24A 1.419(7) . ? C24A C25A 1.454(9) . ? C24A H24A 0.9900 . ? C24A H24B 0.9900 . ? C25A O26A 1.438(7) . ? C25A H25A 0.9900 . ? C25A H25B 0.9900 . ? O26A C27A 1.408(7) . ? C27A C28A 1.492(8) . ? C27A H27A 0.9900 . ? C27A H27B 0.9900 . ? C28A N2A 1.460(7) . ? C28A H28A 0.9900 . ? C28A H28B 0.9900 . ? N1A C31A 1.472(7) . ? C31A C32A 1.476(10) . ? C31A H31A 0.9900 . ? C31A H31B 0.9900 . ? C32A O33A 1.399(7) . ? C32A H32A 0.9900 . ? C32A H32B 0.9900 . ? O33A C34A 1.435(7) . ? C34A C35A 1.478(10) . ? C34A H34A 0.9900 . ? C34A H34B 0.9900 . ? C35A O36A 1.414(7) . ? C35A H35A 0.9900 . ? C35A H35B 0.9900 . ? O36A C37A 1.406(7) . ? C37A C38A 1.510(8) . ? C37A H37A 0.9900 . ? C37A H37B 0.9900 . ? C38A N2A 1.472(6) . ? C38A H38A 0.9900 . ? C38A H38B 0.9900 . ? K2 O36B 2.783(4) . ? K2 O23B 2.789(4) . ? K2 O33B 2.844(3) . ? K2 O13B 2.845(3) . ? K2 O26B 2.856(3) . ? K2 O16B 2.879(4) . ? K2 N1B 2.972(4) . ? K2 N2B 3.007(4) . ? N1B C11B 1.470(6) . ? N1B C21B 1.471(7) . ? N1B C31B 1.484(6) . ? C11B C12B 1.481(8) . ? C11B H11C 0.9900 . ? C11B H11D 0.9900 . ? C12B O13B 1.434(6) . ? C12B H12C 0.9900 . ? C12B H12D 0.9900 . ? O13B C14B 1.420(6) . ? C14B C15B 1.489(8) . ? C14B H14C 0.9900 . ? C14B H14D 0.9900 . ? C15B O16B 1.428(6) . ? C15B H15C 0.9900 . ? C15B H15D 0.9900 . ? O16B C17B 1.418(6) . ? C17B C18B 1.510(7) . ? C17B H17C 0.9900 . ? C17B H17D 0.9900 . ? C18B N2B 1.464(7) . ? C18B H18C 0.9900 . ? C18B H18D 0.9900 . ? C21B C22B 1.515(7) . ? C21B H21C 0.9900 . ? C21B H21D 0.9900 . ? C22B O23B 1.425(6) . ? C22B H22C 0.9900 . ? C22B H22D 0.9900 . ? O23B C24B 1.429(6) . ? C24B C25B 1.500(8) . ? C24B H24C 0.9900 . ? C24B H24D 0.9900 . ? C25B O26B 1.429(6) . ? C25B H25C 0.9900 . ? C25B H25D 0.9900 . ? O26B C27B 1.418(6) . ? C27B C28B 1.504(8) . ? C27B H27C 0.9900 . ? C27B H27D 0.9900 . ? C28B N2B 1.477(6) . ? C28B H28C 0.9900 . ? C28B H28D 0.9900 . ? C31B C32B 1.501(7) . ? C31B H31E 0.9900 . ? C31B H31F 0.9900 . ? C32B O33B 1.415(7) . ? C32B H32G 0.9900 . ? C32B H32H 0.9900 . ? O33B C34B 1.441(6) . ? C34B C35B 1.475(8) . ? C34B H34E 0.9900 . ? C34B H34F 0.9900 . ? C35B O36B 1.448(6) . ? C35B H34G 0.9900 . ? C35B H34H 0.9900 . ? O36B C37B 1.397(6) . ? C37B C38B 1.502(7) . ? C37B H37E 0.9900 . ? C37B H37F 0.9900 . ? C38B N2B 1.464(6) . ? C38B H38E 0.9900 . ? C38B H38F 0.9900 . ? K3 O36C 2.782(3) . ? K3 O26C 2.807(3) . ? K3 O33C 2.812(3) . ? K3 O23C 2.839(3) . ? K3 O13C 2.849(3) . ? K3 O16C 2.874(3) . ? K3 N1C 3.006(4) . ? K3 N2C 3.034(4) . ? N1C C31C 1.469(6) . ? N1C C11C 1.470(7) . ? N1C C21C 1.474(6) . ? C11C C12C 1.499(8) . ? C11C H11E 0.9900 . ? C11C H11F 0.9900 . ? C12C O13C 1.428(6) . ? C12C H12E 0.9900 . ? C12C H12F 0.9900 . ? O13C C14C 1.421(6) . ? C14C C15C 1.484(8) . ? C14C H14E 0.9900 . ? C14C H14F 0.9900 . ? C15C O16C 1.416(6) . ? C15C H15E 0.9900 . ? C15C H15F 0.9900 . ? O16C C17C 1.424(6) . ? C17C C18C 1.501(7) . ? C17C H17E 0.9900 . ? C17C H17F 0.9900 . ? C18C N2C 1.468(6) . ? C18C H18E 0.9900 . ? C18C H18F 0.9900 . ? C21C C22C 1.510(8) . ? C21C H21E 0.9900 . ? C21C H21F 0.9900 . ? C22C O23C 1.416(6) . ? C22C H22E 0.9900 . ? C22C H22F 0.9900 . ? O23C C24C 1.424(6) . ? C24C C25C 1.489(7) . ? C24C H24E 0.9900 . ? C24C H24F 0.9900 . ? C25C O26C 1.422(5) . ? C25C H25E 0.9900 . ? C25C H25F 0.9900 . ? O26C C27C 1.418(6) . ? C27C C28C 1.508(6) . ? C27C H27E 0.9900 . ? C27C H27F 0.9900 . ? C28C N2C 1.467(6) . ? C28C H28E 0.9900 . ? C28C H28F 0.9900 . ? C31C C32C 1.500(7) . ? C31C H31G 0.9900 . ? C31C H31H 0.9900 . ? C32C O33C 1.426(6) . ? C32C H32E 0.9900 . ? C32C H32F 0.9900 . ? O33C C34C 1.434(6) . ? C34C C35C 1.484(7) . ? C34C H34L 0.9900 . ? C34C H34M 0.9900 . ? C35C O36C 1.434(6) . ? C35C H35G 0.9900 . ? C35C H35H 0.9900 . ? O36C C37C 1.421(6) . ? C37C C38C 1.498(7) . ? C37C H37G 0.9900 . ? C37C H37H 0.9900 . ? C38C N2C 1.465(6) . ? C38C H38G 0.9900 . ? C38C H38H 0.9900 . ? N10 C11 1.315(8) . ? N10 C15 1.341(9) . ? C11 C12 1.345(8) . ? C11 H11 0.9500 . ? C12 C13 1.362(9) . ? C12 H12 0.9500 . ? C13 C14 1.383(9) . ? C13 H13 0.9500 . ? C14 C15 1.411(10) . ? C14 H14 0.9500 . ? C15 H15 0.9500 . ? N20 C22 1.346(9) . ? N20 C23 1.378(10) . ? C22 C23 1.360(11) 2 ? C22 H22 0.9500 . ? C23 C22 1.360(11) 2 ? C23 H23 0.9500 . ? N30 C35 1.323(18) . ? N30 C31 1.333(17) . ? C31 C32 1.35(2) . ? C31 H31 0.9500 . ? C32 C33 1.38(2) . ? C32 H32 0.9500 . ? C33 C34 1.39(2) . ? C33 H33 0.9500 . ? C34 C35 1.31(2) . ? C34 H34 0.9500 . ? C35 H35 0.9500 . ? 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 C1 Sn1 Sn4 125.98(13) . . ? C1 Sn1 Sn2 126.67(13) . . ? Sn4 Sn1 Sn2 103.091(13) . . ? C1 Sn1 Sn5 106.60(14) . . ? Sn4 Sn1 Sn5 114.031(13) . . ? Sn2 Sn1 Sn5 63.767(12) . . ? C1 Sn1 Sn8 107.18(13) . . ? Sn4 Sn1 Sn8 62.778(11) . . ? Sn2 Sn1 Sn8 113.560(14) . . ? Sn5 Sn1 Sn8 66.028(11) . . ? Sn1 Sn4 Sn7 98.143(12) . . ? Sn1 Sn4 Sn3 80.935(11) . . ? Sn7 Sn4 Sn3 60.042(10) . . ? Sn1 Sn4 Sn8 60.551(10) . . ? Sn7 Sn4 Sn8 62.939(11) . . ? Sn3 Sn4 Sn8 102.729(12) . . ? Sn9 Sn8 Sn1 104.295(13) . . ? Sn9 Sn8 Sn4 110.439(13) . . ? Sn1 Sn8 Sn4 56.672(10) . . ? Sn9 Sn8 Sn7 57.978(10) . . ? Sn1 Sn8 Sn7 91.918(11) . . ? Sn4 Sn8 Sn7 57.221(10) . . ? Sn9 Sn8 Sn5 56.332(11) . . ? Sn1 Sn8 Sn5 56.701(10) . . ? Sn4 Sn8 Sn5 102.011(12) . . ? Sn7 Sn8 Sn5 90.196(11) . . ? Sn9 Sn5 Sn1 105.606(13) . . ? Sn9 Sn5 Sn2 109.018(13) . . ? Sn1 Sn5 Sn2 56.591(11) . . ? Sn9 Sn5 Sn6 57.304(11) . . ? Sn1 Sn5 Sn6 90.753(11) . . ? Sn2 Sn5 Sn6 55.537(10) . . ? Sn9 Sn5 Sn8 57.306(11) . . ? Sn1 Sn5 Sn8 57.271(10) . . ? Sn2 Sn5 Sn8 101.457(12) . . ? Sn6 Sn5 Sn8 89.008(11) . . ? Sn1 Sn2 Sn6 98.860(12) . . ? Sn1 Sn2 Sn3 80.548(11) . . ? Sn6 Sn2 Sn3 59.592(10) . . ? Sn1 Sn2 Sn5 59.642(11) . . ? Sn6 Sn2 Sn5 64.875(11) . . ? Sn3 Sn2 Sn5 102.706(12) . . ? Sn6 Sn3 Sn7 64.729(11) . . ? Sn6 Sn3 Sn4 106.413(12) . . ? Sn7 Sn3 Sn4 58.964(10) . . ? Sn6 Sn3 Sn2 58.601(11) . . ? Sn7 Sn3 Sn2 105.355(12) . . ? Sn4 Sn3 Sn2 95.425(12) . . ? Sn4 Sn7 Sn9 113.110(13) . . ? Sn4 Sn7 Sn3 60.995(11) . . ? Sn9 Sn7 Sn3 109.948(13) . . ? Sn4 Sn7 Sn8 59.840(10) . . ? Sn9 Sn7 Sn8 58.291(11) . . ? Sn3 Sn7 Sn8 101.245(12) . . ? Sn4 Sn7 Sn6 102.478(12) . . ? Sn9 Sn7 Sn6 57.546(11) . . ? Sn3 Sn7 Sn6 57.348(10) . . ? Sn8 Sn7 Sn6 91.532(11) . . ? Sn5 Sn9 Sn7 99.715(13) . . ? Sn5 Sn9 Sn6 66.273(12) . . ? Sn7 Sn9 Sn6 65.117(11) . . ? Sn5 Sn9 Sn8 66.362(12) . . ? Sn7 Sn9 Sn8 63.731(11) . . ? Sn6 Sn9 Sn8 99.421(13) . . ? Sn2 Sn6 Sn9 111.963(14) . . ? Sn2 Sn6 Sn3 61.807(11) . . ? Sn9 Sn6 Sn3 110.282(13) . . ? Sn2 Sn6 Sn7 102.738(12) . . ? Sn9 Sn6 Sn7 57.337(10) . . ? Sn3 Sn6 Sn7 57.923(10) . . ? Sn2 Sn6 Sn5 59.588(11) . . ? Sn9 Sn6 Sn5 56.423(11) . . ? Sn3 Sn6 Sn5 100.611(12) . . ? Sn7 Sn6 Sn5 89.257(11) . . ? C2 C1 C3 111.0(5) . . ? C2 C1 Sn1 112.7(4) . . ? C3 C1 Sn1 109.9(4) . . ? C2 C1 H1 107.7 . . ? C3 C1 H1 107.7 . . ? Sn1 C1 H1 107.7 . . ? C1 C2 H2A 109.5 . . ? C1 C2 H2B 109.5 . . ? H2A C2 H2B 109.5 . . ? C1 C2 H2C 109.5 . . ? H2A C2 H2C 109.5 . . ? H2B C2 H2C 109.5 . . ? C1 C3 H3A 109.5 . . ? C1 C3 H3B 109.5 . . ? H3A C3 H3B 109.5 . . ? C1 C3 H3C 109.5 . . ? H3A C3 H3C 109.5 . . ? H3B C3 H3C 109.5 . . ? O26A K1 O13A 141.84(13) . . ? O26A K1 O33A 110.40(12) . . ? O13A K1 O33A 102.05(12) . . ? O26A K1 O36A 93.13(14) . . ? O13A K1 O36A 120.97(16) . . ? O33A K1 O36A 59.81(11) . . ? O26A K1 O16A 101.81(12) . . ? O13A K1 O16A 59.69(10) . . ? O33A K1 O16A 141.27(11) . . ? O36A K1 O16A 98.42(13) . . ? O26A K1 O23A 59.60(11) . . ? O13A K1 O23A 99.84(12) . . ? O33A K1 O23A 93.43(12) . . ? O36A K1 O23A 133.86(15) . . ? O16A K1 O23A 121.84(11) . . ? O26A K1 N1A 118.27(13) . . ? O13A K1 N1A 60.99(12) . . ? O33A K1 N1A 62.06(12) . . ? O36A K1 N1A 120.47(13) . . ? O16A K1 N1A 119.71(11) . . ? O23A K1 N1A 60.02(13) . . ? O26A K1 N2A 61.59(12) . . ? O13A K1 N2A 119.24(12) . . ? O33A K1 N2A 117.79(11) . . ? O36A K1 N2A 59.43(12) . . ? O16A K1 N2A 60.51(11) . . ? O23A K1 N2A 119.88(12) . . ? N1A K1 N2A 179.78(13) . . ? N1A C11A C12A 113.9(5) . . ? N1A C11A H11A 108.8 . . ? C12A C11A H11A 108.8 . . ? N1A C11A H11B 108.8 . . ? C12A C11A H11B 108.8 . . ? H11A C11A H11B 107.7 . . ? O13A C12A C11A 108.8(5) . . ? O13A C12A H12A 109.9 . . ? C11A C12A H12A 109.9 . . ? O13A C12A H12B 109.9 . . ? C11A C12A H12B 109.9 . . ? H12A C12A H12B 108.3 . . ? C14A O13A C12A 111.9(4) . . ? C14A O13A K1 117.7(3) . . ? C12A O13A K1 119.0(3) . . ? O13A C14A C15A 109.6(5) . . ? O13A C14A H14A 109.8 . . ? C15A C14A H14A 109.8 . . ? O13A C14A H14B 109.8 . . ? C15A C14A H14B 109.8 . . ? H14A C14A H14B 108.2 . . ? O16A C15A C14A 108.8(4) . . ? O16A C15A H15A 109.9 . . ? C14A C15A H15A 109.9 . . ? O16A C15A H15B 109.9 . . ? C14A C15A H15B 109.9 . . ? H15A C15A H15B 108.3 . . ? C15A O16A C17A 110.7(4) . . ? C15A O16A K1 112.4(3) . . ? C17A O16A K1 116.7(3) . . ? O16A C17A C18A 108.9(4) . . ? O16A C17A H17A 109.9 . . ? C18A C17A H17A 109.9 . . ? O16A C17A H17B 109.9 . . ? C18A C17A H17B 109.9 . . ? H17A C17A H17B 108.3 . . ? N2A C18A C17A 113.8(4) . . ? N2A C18A H18A 108.8 . . ? C17A C18A H18A 108.8 . . ? N2A C18A H18B 108.8 . . ? C17A C18A H18B 108.8 . . ? H18A C18A H18B 107.7 . . ? N1A C21A C22A 113.7(5) . . ? N1A C21A H21A 108.8 . . ? C22A C21A H21A 108.8 . . ? N1A C21A H21B 108.8 . . ? C22A C21A H21B 108.8 . . ? H21A C21A H21B 107.7 . . ? O23A C22A C21A 109.9(5) . . ? O23A C22A H22A 109.7 . . ? C21A C22A H22A 109.7 . . ? O23A C22A H22B 109.7 . . ? C21A C22A H22B 109.7 . . ? H22A C22A H22B 108.2 . . ? C24A O23A C22A 111.2(5) . . ? C24A O23A K1 112.3(3) . . ? C22A O23A K1 117.9(3) . . ? O23A C24A C25A 109.5(5) . . ? O23A C24A H24A 109.8 . . ? C25A C24A H24A 109.8 . . ? O23A C24A H24B 109.8 . . ? C25A C24A H24B 109.8 . . ? H24A C24A H24B 108.2 . . ? O26A C25A C24A 110.3(5) . . ? O26A C25A H25A 109.6 . . ? C24A C25A H25A 109.6 . . ? O26A C25A H25B 109.6 . . ? C24A C25A H25B 109.6 . . ? H25A C25A H25B 108.1 . . ? C27A O26A C25A 111.2(4) . . ? C27A O26A K1 114.8(3) . . ? C25A O26A K1 116.8(3) . . ? O26A C27A C28A 109.8(4) . . ? O26A C27A H27A 109.7 . . ? C28A C27A H27A 109.7 . . ? O26A C27A H27B 109.7 . . ? C28A C27A H27B 109.7 . . ? H27A C27A H27B 108.2 . . ? N2A C28A C27A 115.1(4) . . ? N2A C28A H28A 108.5 . . ? C27A C28A H28A 108.5 . . ? N2A C28A H28B 108.5 . . ? C27A C28A H28B 108.5 . . ? H28A C28A H28B 107.5 . . ? C21A N1A C31A 110.5(5) . . ? C21A N1A C11A 109.8(5) . . ? C31A N1A C11A 108.8(5) . . ? C21A N1A K1 110.6(3) . . ? C31A N1A K1 108.0(3) . . ? C11A N1A K1 109.2(3) . . ? N1A C31A C32A 114.3(5) . . ? N1A C31A H31A 108.7 . . ? C32A C31A H31A 108.7 . . ? N1A C31A H31B 108.7 . . ? C32A C31A H31B 108.7 . . ? H31A C31A H31B 107.6 . . ? O33A C32A C31A 111.3(5) . . ? O33A C32A H32A 109.4 . . ? C31A C32A H32A 109.4 . . ? O33A C32A H32B 109.4 . . ? C31A C32A H32B 109.4 . . ? H32A C32A H32B 108.0 . . ? C32A O33A C34A 107.6(5) . . ? C32A O33A K1 111.6(3) . . ? C34A O33A K1 113.3(3) . . ? O33A C34A C35A 107.6(5) . . ? O33A C34A H34A 110.2 . . ? C35A C34A H34A 110.2 . . ? O33A C34A H34B 110.2 . . ? C35A C34A H34B 110.2 . . ? H34A C34A H34B 108.5 . . ? O36A C35A C34A 110.6(5) . . ? O36A C35A H35A 109.5 . . ? C34A C35A H35A 109.5 . . ? O36A C35A H35B 109.5 . . ? C34A C35A H35B 109.5 . . ? H35A C35A H35B 108.1 . . ? C37A O36A C35A 111.8(5) . . ? C37A O36A K1 121.1(4) . . ? C35A O36A K1 114.7(3) . . ? O36A C37A C38A 109.3(5) . . ? O36A C37A H37A 109.8 . . ? C38A C37A H37A 109.8 . . ? O36A C37A H37B 109.8 . . ? C38A C37A H37B 109.8 . . ? H37A C37A H37B 108.3 . . ? N2A C38A C37A 114.0(5) . . ? N2A C38A H38A 108.8 . . ? C37A C38A H38A 108.8 . . ? N2A C38A H38B 108.8 . . ? C37A C38A H38B 108.8 . . ? H38A C38A H38B 107.7 . . ? C28A N2A C18A 110.2(4) . . ? C28A N2A C38A 110.1(4) . . ? C18A N2A C38A 110.7(4) . . ? C28A N2A K1 107.1(3) . . ? C18A N2A K1 108.5(3) . . ? C38A N2A K1 110.2(3) . . ? O36B K2 O23B 114.12(12) . . ? O36B K2 O33B 61.16(10) . . ? O23B K2 O33B 95.46(11) . . ? O36B K2 O13B 136.54(11) . . ? O23B K2 O13B 103.88(11) . . ? O33B K2 O13B 96.05(10) . . ? O36B K2 O26B 92.71(11) . . ? O23B K2 O26B 59.31(10) . . ? O33B K2 O26B 133.94(11) . . ? O13B K2 O26B 125.63(10) . . ? O36B K2 O16B 96.07(11) . . ? O23B K2 O16B 144.54(11) . . ? O33B K2 O16B 115.99(11) . . ? O13B K2 O16B 59.12(10) . . ? O26B K2 O16B 103.14(10) . . ? O36B K2 N1B 120.83(11) . . ? O23B K2 N1B 60.91(11) . . ? O33B K2 N1B 61.01(11) . . ? O13B K2 N1B 61.26(11) . . ? O26B K2 N1B 119.26(11) . . ? O16B K2 N1B 119.45(11) . . ? O36B K2 N2B 60.63(10) . . ? O23B K2 N2B 119.23(11) . . ? O33B K2 N2B 120.30(11) . . ? O13B K2 N2B 117.44(11) . . ? O26B K2 N2B 60.60(10) . . ? O16B K2 N2B 59.45(10) . . ? N1B K2 N2B 178.46(11) . . ? C11B N1B C21B 109.7(4) . . ? C11B N1B C31B 110.2(4) . . ? C21B N1B C31B 109.5(4) . . ? C11B N1B K2 108.0(3) . . ? C21B N1B K2 110.1(3) . . ? C31B N1B K2 109.3(3) . . ? N1B C11B C12B 114.8(4) . . ? N1B C11B H11C 108.6 . . ? C12B C11B H11C 108.6 . . ? N1B C11B H11D 108.6 . . ? C12B C11B H11D 108.6 . . ? H11C C11B H11D 107.5 . . ? O13B C12B C11B 110.3(4) . . ? O13B C12B H12C 109.6 . . ? C11B C12B H12C 109.6 . . ? O13B C12B H12D 109.6 . . ? C11B C12B H12D 109.6 . . ? H12C C12B H12D 108.1 . . ? C14B O13B C12B 111.3(4) . . ? C14B O13B K2 114.3(3) . . ? C12B O13B K2 116.5(3) . . ? O13B C14B C15B 109.6(4) . . ? O13B C14B H14C 109.8 . . ? C15B C14B H14C 109.8 . . ? O13B C14B H14D 109.8 . . ? C15B C14B H14D 109.8 . . ? H14C C14B H14D 108.2 . . ? O16B C15B C14B 109.5(4) . . ? O16B C15B H15C 109.8 . . ? C14B C15B H15C 109.8 . . ? O16B C15B H15D 109.8 . . ? C14B C15B H15D 109.8 . . ? H15C C15B H15D 108.2 . . ? C17B O16B C15B 110.7(4) . . ? C17B O16B K2 116.8(3) . . ? C15B O16B K2 116.1(3) . . ? O16B C17B C18B 108.6(4) . . ? O16B C17B H17C 110.0 . . ? C18B C17B H17C 110.0 . . ? O16B C17B H17D 110.0 . . ? C18B C17B H17D 110.0 . . ? H17C C17B H17D 108.3 . . ? N2B C18B C17B 114.2(4) . . ? N2B C18B H18C 108.7 . . ? C17B C18B H18C 108.7 . . ? N2B C18B H18D 108.7 . . ? C17B C18B H18D 108.7 . . ? H18C C18B H18D 107.6 . . ? N1B C21B C22B 113.7(4) . . ? N1B C21B H21C 108.8 . . ? C22B C21B H21C 108.8 . . ? N1B C21B H21D 108.8 . . ? C22B C21B H21D 108.8 . . ? H21C C21B H21D 107.7 . . ? O23B C22B C21B 108.4(4) . . ? O23B C22B H22C 110.0 . . ? C21B C22B H22C 110.0 . . ? O23B C22B H22D 110.0 . . ? C21B C22B H22D 110.0 . . ? H22C C22B H22D 108.4 . . ? C22B O23B C24B 111.4(4) . . ? C22B O23B K2 116.3(3) . . ? C24B O23B K2 120.1(3) . . ? O23B C24B C25B 108.5(4) . . ? O23B C24B H24C 110.0 . . ? C25B C24B H24C 110.0 . . ? O23B C24B H24D 110.0 . . ? C25B C24B H24D 110.0 . . ? H24C C24B H24D 108.4 . . ? O26B C25B C24B 109.2(4) . . ? O26B C25B H25C 109.8 . . ? C24B C25B H25C 109.8 . . ? O26B C25B H25D 109.8 . . ? C24B C25B H25D 109.8 . . ? H25C C25B H25D 108.3 . . ? C27B O26B C25B 111.1(4) . . ? C27B O26B K2 119.0(3) . . ? C25B O26B K2 111.0(3) . . ? O26B C27B C28B 110.0(4) . . ? O26B C27B H27C 109.7 . . ? C28B C27B H27C 109.7 . . ? O26B C27B H27D 109.7 . . ? C28B C27B H27D 109.7 . . ? H27C C27B H27D 108.2 . . ? N2B C28B C27B 114.9(4) . . ? N2B C28B H28C 108.5 . . ? C27B C28B H28C 108.5 . . ? N2B C28B H28D 108.5 . . ? C27B C28B H28D 108.5 . . ? H28C C28B H28D 107.5 . . ? N1B C31B C32B 113.2(4) . . ? N1B C31B H31E 108.9 . . ? C32B C31B H31E 108.9 . . ? N1B C31B H31F 108.9 . . ? C32B C31B H31F 108.9 . . ? H31E C31B H31F 107.7 . . ? O33B C32B C31B 109.8(5) . . ? O33B C32B H32G 109.7 . . ? C31B C32B H32G 109.7 . . ? O33B C32B H32H 109.7 . . ? C31B C32B H32H 109.7 . . ? H32G C32B H32H 108.2 . . ? C32B O33B C34B 109.6(4) . . ? C32B O33B K2 115.7(3) . . ? C34B O33B K2 109.3(3) . . ? O33B C34B C35B 108.7(5) . . ? O33B C34B H34E 110.0 . . ? C35B C34B H34E 110.0 . . ? O33B C34B H34F 110.0 . . ? C35B C34B H34F 110.0 . . ? H34E C34B H34F 108.3 . . ? O36B C35B C34B 108.1(4) . . ? O36B C35B H34G 110.1 . . ? C34B C35B H34G 110.1 . . ? O36B C35B H34H 110.1 . . ? C34B C35B H34H 110.1 . . ? H34G C35B H34H 108.4 . . ? C37B O36B C35B 110.8(4) . . ? C37B O36B K2 117.7(3) . . ? C35B O36B K2 114.8(3) . . ? O36B C37B C38B 110.1(4) . . ? O36B C37B H37E 109.6 . . ? C38B C37B H37E 109.6 . . ? O36B C37B H37F 109.6 . . ? C38B C37B H37F 109.6 . . ? H37E C37B H37F 108.2 . . ? N2B C38B C37B 113.6(4) . . ? N2B C38B H38E 108.8 . . ? C37B C38B H38E 108.8 . . ? N2B C38B H38F 108.8 . . ? C37B C38B H38F 108.8 . . ? H38E C38B H38F 107.7 . . ? C18B N2B C38B 109.4(4) . . ? C18B N2B C28B 110.0(4) . . ? C38B N2B C28B 110.2(4) . . ? C18B N2B K2 111.3(3) . . ? C38B N2B K2 108.4(3) . . ? C28B N2B K2 107.4(3) . . ? O36C K3 O26C 95.73(10) . . ? O36C K3 O33C 61.70(10) . . ? O26C K3 O33C 117.82(10) . . ? O36C K3 O23C 134.86(10) . . ? O26C K3 O23C 59.97(9) . . ? O33C K3 O23C 94.71(10) . . ? O36C K3 O13C 118.58(10) . . ? O26C K3 O13C 140.09(10) . . ? O33C K3 O13C 97.28(10) . . ? O23C K3 O13C 101.22(10) . . ? O36C K3 O16C 96.76(10) . . ? O26C K3 O16C 99.25(10) . . ? O33C K3 O16C 137.62(10) . . ? O23C K3 O16C 122.77(10) . . ? O13C K3 O16C 59.45(10) . . ? O36C K3 N1C 120.61(11) . . ? O26C K3 N1C 120.68(11) . . ? O33C K3 N1C 60.07(10) . . ? O23C K3 N1C 61.26(11) . . ? O13C K3 N1C 60.05(11) . . ? O16C K3 N1C 118.56(11) . . ? O36C K3 N2C 61.05(10) . . ? O26C K3 N2C 59.48(10) . . ? O33C K3 N2C 121.78(10) . . ? O23C K3 N2C 118.57(10) . . ? O13C K3 N2C 118.42(11) . . ? O16C K3 N2C 59.71(10) . . ? N1C K3 N2C 178.03(11) . . ? C31C N1C C11C 109.6(4) . . ? C31C N1C C21C 109.6(4) . . ? C11C N1C C21C 109.4(4) . . ? C31C N1C K3 109.8(3) . . ? C11C N1C K3 110.8(3) . . ? C21C N1C K3 107.6(3) . . ? N1C C11C C12C 113.7(4) . . ? N1C C11C H11E 108.8 . . ? C12C C11C H11E 108.8 . . ? N1C C11C H11F 108.8 . . ? C12C C11C H11F 108.8 . . ? H11E C11C H11F 107.7 . . ? O13C C12C C11C 109.6(4) . . ? O13C C12C H12E 109.8 . . ? C11C C12C H12E 109.8 . . ? O13C C12C H12F 109.8 . . ? C11C C12C H12F 109.8 . . ? H12E C12C H12F 108.2 . . ? C14C O13C C12C 111.5(4) . . ? C14C O13C K3 115.9(3) . . ? C12C O13C K3 116.2(3) . . ? O13C C14C C15C 110.3(4) . . ? O13C C14C H14E 109.6 . . ? C15C C14C H14E 109.6 . . ? O13C C14C H14F 109.6 . . ? C15C C14C H14F 109.6 . . ? H14E C14C H14F 108.1 . . ? O16C C15C C14C 109.5(4) . . ? O16C C15C H15E 109.8 . . ? C14C C15C H15E 109.8 . . ? O16C C15C H15F 109.8 . . ? C14C C15C H15F 109.8 . . ? H15E C15C H15F 108.2 . . ? C15C O16C C17C 110.9(4) . . ? C15C O16C K3 113.0(3) . . ? C17C O16C K3 118.7(3) . . ? O16C C17C C18C 109.8(4) . . ? O16C C17C H17E 109.7 . . ? C18C C17C H17E 109.7 . . ? O16C C17C H17F 109.7 . . ? C18C C17C H17F 109.7 . . ? H17E C17C H17F 108.2 . . ? N2C C18C C17C 114.7(4) . . ? N2C C18C H18E 108.6 . . ? C17C C18C H18E 108.6 . . ? N2C C18C H18F 108.6 . . ? C17C C18C H18F 108.6 . . ? H18E C18C H18F 107.6 . . ? N1C C21C C22C 114.1(4) . . ? N1C C21C H21E 108.7 . . ? C22C C21C H21E 108.7 . . ? N1C C21C H21F 108.7 . . ? C22C C21C H21F 108.7 . . ? H21E C21C H21F 107.6 . . ? O23C C22C C21C 110.2(4) . . ? O23C C22C H22E 109.6 . . ? C21C C22C H22E 109.6 . . ? O23C C22C H22F 109.6 . . ? C21C C22C H22F 109.6 . . ? H22E C22C H22F 108.1 . . ? C22C O23C C24C 111.3(4) . . ? C22C O23C K3 116.5(3) . . ? C24C O23C K3 111.3(2) . . ? O23C C24C C25C 110.2(4) . . ? O23C C24C H24E 109.6 . . ? C25C C24C H24E 109.6 . . ? O23C C24C H24F 109.6 . . ? C25C C24C H24F 109.6 . . ? H24E C24C H24F 108.1 . . ? O26C C25C C24C 109.3(4) . . ? O26C C25C H25E 109.8 . . ? C24C C25C H25E 109.8 . . ? O26C C25C H25F 109.8 . . ? C24C C25C H25F 109.8 . . ? H25E C25C H25F 108.3 . . ? C27C O26C C25C 111.1(3) . . ? C27C O26C K3 119.7(3) . . ? C25C O26C K3 117.9(3) . . ? O26C C27C C28C 108.4(4) . . ? O26C C27C H27E 110.0 . . ? C28C C27C H27E 110.0 . . ? O26C C27C H27F 110.0 . . ? C28C C27C H27F 110.0 . . ? H27E C27C H27F 108.4 . . ? N2C C28C C27C 113.8(4) . . ? N2C C28C H28E 108.8 . . ? C27C C28C H28E 108.8 . . ? N2C C28C H28F 108.8 . . ? C27C C28C H28F 108.8 . . ? H28E C28C H28F 107.7 . . ? N1C C31C C32C 113.1(4) . . ? N1C C31C H31G 109.0 . . ? C32C C31C H31G 109.0 . . ? N1C C31C H31H 109.0 . . ? C32C C31C H31H 109.0 . . ? H31G C31C H31H 107.8 . . ? O33C C32C C31C 108.4(4) . . ? O33C C32C H32E 110.0 . . ? C31C C32C H32E 110.0 . . ? O33C C32C H32F 110.0 . . ? C31C C32C H32F 110.0 . . ? H32E C32C H32F 108.4 . . ? C32C O33C C34C 111.1(4) . . ? C32C O33C K3 117.0(3) . . ? C34C O33C K3 113.0(3) . . ? O33C C34C C35C 108.9(4) . . ? O33C C34C H34L 109.9 . . ? C35C C34C H34L 109.9 . . ? O33C C34C H34M 109.9 . . ? C35C C34C H34M 109.9 . . ? H34L C34C H34M 108.3 . . ? O36C C35C C34C 109.6(4) . . ? O36C C35C H35G 109.7 . . ? C34C C35C H35G 109.7 . . ? O36C C35C H35H 109.7 . . ? C34C C35C H35H 109.7 . . ? H35G C35C H35H 108.2 . . ? C37C O36C C35C 111.0(4) . . ? C37C O36C K3 117.4(3) . . ? C35C O36C K3 111.7(3) . . ? O36C C37C C38C 109.8(4) . . ? O36C C37C H37G 109.7 . . ? C38C C37C H37G 109.7 . . ? O36C C37C H37H 109.7 . . ? C38C C37C H37H 109.7 . . ? H37G C37C H37H 108.2 . . ? N2C C38C C37C 113.8(4) . . ? N2C C38C H38G 108.8 . . ? C37C C38C H38G 108.8 . . ? N2C C38C H38H 108.8 . . ? C37C C38C H38H 108.8 . . ? H38G C38C H38H 107.7 . . ? C38C N2C C28C 110.5(4) . . ? C38C N2C C18C 110.6(4) . . ? C28C N2C C18C 109.9(4) . . ? C38C N2C K3 106.7(3) . . ? C28C N2C K3 109.7(3) . . ? C18C N2C K3 109.4(3) . . ? C11 N10 C15 116.4(6) . . ? N10 C11 C12 124.8(6) . . ? N10 C11 H11 117.6 . . ? C12 C11 H11 117.6 . . ? C11 C12 C13 119.9(6) . . ? C11 C12 H12 120.0 . . ? C13 C12 H12 120.0 . . ? C12 C13 C14 118.5(6) . . ? C12 C13 H13 120.8 . . ? C14 C13 H13 120.8 . . ? C13 C14 C15 117.4(6) . . ? C13 C14 H14 121.3 . . ? C15 C14 H14 121.3 . . ? N10 C15 C14 123.0(6) . . ? N10 C15 H15 118.5 . . ? C14 C15 H15 118.5 . . ? C22 N20 C23 115.7(7) . . ? N20 C22 C23 122.6(7) . 2 ? N20 C22 H22 118.7 . . ? C23 C22 H22 118.7 2 . ? C22 C23 N20 121.7(6) 2 . ? C22 C23 H23 119.2 2 . ? N20 C23 H23 119.2 . . ? C35 N30 C31 114.3(12) . . ? N30 C31 C32 127.0(14) . . ? N30 C31 H31 116.5 . . ? C32 C31 H31 116.5 . . ? C33 C32 C31 116.1(14) . . ? C33 C32 H32 122.0 . . ? C31 C32 H32 122.0 . . ? C34 C33 C32 117.5(15) . . ? C34 C33 H33 121.2 . . ? C32 C33 H33 121.2 . . ? C33 C34 C35 120.2(16) . . ? C33 C34 H34 119.9 . . ? C35 C34 H34 119.9 . . ? N30 C35 C34 124.8(14) . . ? N30 C35 H35 117.6 . . ? C34 C35 H35 117.6 . . ? 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 C1 Sn1 Sn4 Sn7 144.63(17) . . . . ? Sn2 Sn1 Sn4 Sn7 -57.476(15) . . . . ? Sn5 Sn1 Sn4 Sn7 9.371(17) . . . . ? Sn8 Sn1 Sn4 Sn7 52.515(12) . . . . ? C1 Sn1 Sn4 Sn3 -157.62(17) . . . . ? Sn2 Sn1 Sn4 Sn3 0.271(13) . . . . ? Sn5 Sn1 Sn4 Sn3 67.117(15) . . . . ? Sn8 Sn1 Sn4 Sn3 110.262(12) . . . . ? C1 Sn1 Sn4 Sn8 92.12(17) . . . . ? Sn2 Sn1 Sn4 Sn8 -109.991(14) . . . . ? Sn5 Sn1 Sn4 Sn8 -43.144(13) . . . . ? C1 Sn1 Sn8 Sn9 132.53(14) . . . . ? Sn4 Sn1 Sn8 Sn9 -105.293(14) . . . . ? Sn2 Sn1 Sn8 Sn9 -12.223(18) . . . . ? Sn5 Sn1 Sn8 Sn9 31.588(12) . . . . ? C1 Sn1 Sn8 Sn4 -122.17(14) . . . . ? Sn2 Sn1 Sn8 Sn4 93.070(15) . . . . ? Sn5 Sn1 Sn8 Sn4 136.880(13) . . . . ? C1 Sn1 Sn8 Sn7 -170.08(14) . . . . ? Sn4 Sn1 Sn8 Sn7 -47.906(11) . . . . ? Sn2 Sn1 Sn8 Sn7 45.164(15) . . . . ? Sn5 Sn1 Sn8 Sn7 88.975(12) . . . . ? C1 Sn1 Sn8 Sn5 100.95(14) . . . . ? Sn4 Sn1 Sn8 Sn5 -136.880(13) . . . . ? Sn2 Sn1 Sn8 Sn5 -43.811(13) . . . . ? Sn1 Sn4 Sn8 Sn9 94.031(15) . . . . ? Sn7 Sn4 Sn8 Sn9 -24.074(13) . . . . ? Sn3 Sn4 Sn8 Sn9 22.273(17) . . . . ? Sn7 Sn4 Sn8 Sn1 -118.105(13) . . . . ? Sn3 Sn4 Sn8 Sn1 -71.758(12) . . . . ? Sn1 Sn4 Sn8 Sn7 118.105(13) . . . . ? Sn3 Sn4 Sn8 Sn7 46.347(11) . . . . ? Sn1 Sn4 Sn8 Sn5 35.738(12) . . . . ? Sn7 Sn4 Sn8 Sn5 -82.367(12) . . . . ? Sn3 Sn4 Sn8 Sn5 -36.020(15) . . . . ? C1 Sn1 Sn5 Sn9 -134.01(13) . . . . ? Sn4 Sn1 Sn5 Sn9 9.519(19) . . . . ? Sn2 Sn1 Sn5 Sn9 102.772(15) . . . . ? Sn8 Sn1 Sn5 Sn9 -32.201(13) . . . . ? C1 Sn1 Sn5 Sn2 123.22(13) . . . . ? Sn4 Sn1 Sn5 Sn2 -93.253(15) . . . . ? Sn8 Sn1 Sn5 Sn2 -134.973(13) . . . . ? C1 Sn1 Sn5 Sn6 169.85(13) . . . . ? Sn4 Sn1 Sn5 Sn6 -46.616(15) . . . . ? Sn2 Sn1 Sn5 Sn6 46.637(11) . . . . ? Sn8 Sn1 Sn5 Sn6 -88.337(12) . . . . ? C1 Sn1 Sn5 Sn8 -101.81(13) . . . . ? Sn4 Sn1 Sn5 Sn8 41.721(13) . . . . ? Sn2 Sn1 Sn5 Sn8 134.974(13) . . . . ? Sn1 Sn8 Sn5 Sn9 142.419(14) . . . . ? Sn4 Sn8 Sn5 Sn9 106.695(14) . . . . ? Sn7 Sn8 Sn5 Sn9 50.253(11) . . . . ? Sn9 Sn8 Sn5 Sn1 -142.419(14) . . . . ? Sn4 Sn8 Sn5 Sn1 -35.725(12) . . . . ? Sn7 Sn8 Sn5 Sn1 -92.166(12) . . . . ? Sn9 Sn8 Sn5 Sn2 -105.367(14) . . . . ? Sn1 Sn8 Sn5 Sn2 37.052(12) . . . . ? Sn4 Sn8 Sn5 Sn2 1.328(15) . . . . ? Sn7 Sn8 Sn5 Sn2 -55.114(13) . . . . ? Sn9 Sn8 Sn5 Sn6 -50.886(12) . . . . ? Sn1 Sn8 Sn5 Sn6 91.533(12) . . . . ? Sn4 Sn8 Sn5 Sn6 55.808(14) . . . . ? Sn7 Sn8 Sn5 Sn6 -0.633(12) . . . . ? C1 Sn1 Sn2 Sn6 -145.63(17) . . . . ? Sn4 Sn1 Sn2 Sn6 56.688(15) . . . . ? Sn5 Sn1 Sn2 Sn6 -53.893(12) . . . . ? Sn8 Sn1 Sn2 Sn6 -9.047(17) . . . . ? C1 Sn1 Sn2 Sn3 157.41(17) . . . . ? Sn4 Sn1 Sn2 Sn3 -0.270(13) . . . . ? Sn5 Sn1 Sn2 Sn3 -110.850(12) . . . . ? Sn8 Sn1 Sn2 Sn3 -66.005(14) . . . . ? C1 Sn1 Sn2 Sn5 -91.74(17) . . . . ? Sn4 Sn1 Sn2 Sn5 110.581(14) . . . . ? Sn8 Sn1 Sn2 Sn5 44.846(13) . . . . ? Sn9 Sn5 Sn2 Sn1 -96.518(15) . . . . ? Sn6 Sn5 Sn2 Sn1 -118.152(13) . . . . ? Sn8 Sn5 Sn2 Sn1 -37.389(11) . . . . ? Sn9 Sn5 Sn2 Sn6 21.634(14) . . . . ? Sn1 Sn5 Sn2 Sn6 118.152(13) . . . . ? Sn8 Sn5 Sn2 Sn6 80.763(13) . . . . ? Sn9 Sn5 Sn2 Sn3 -25.615(17) . . . . ? Sn1 Sn5 Sn2 Sn3 70.903(13) . . . . ? Sn6 Sn5 Sn2 Sn3 -47.249(11) . . . . ? Sn8 Sn5 Sn2 Sn3 33.515(15) . . . . ? Sn1 Sn4 Sn3 Sn6 -59.079(14) . . . . ? Sn7 Sn4 Sn3 Sn6 45.843(12) . . . . ? Sn8 Sn4 Sn3 Sn6 -2.203(16) . . . . ? Sn1 Sn4 Sn3 Sn7 -104.922(12) . . . . ? Sn8 Sn4 Sn3 Sn7 -48.046(12) . . . . ? Sn1 Sn4 Sn3 Sn2 -0.250(12) . . . . ? Sn7 Sn4 Sn3 Sn2 104.672(12) . . . . ? Sn8 Sn4 Sn3 Sn2 56.626(14) . . . . ? Sn1 Sn2 Sn3 Sn6 106.185(13) . . . . ? Sn5 Sn2 Sn3 Sn6 50.432(13) . . . . ? Sn1 Sn2 Sn3 Sn7 59.520(13) . . . . ? Sn6 Sn2 Sn3 Sn7 -46.665(12) . . . . ? Sn5 Sn2 Sn3 Sn7 3.766(16) . . . . ? Sn1 Sn2 Sn3 Sn4 0.250(12) . . . . ? Sn6 Sn2 Sn3 Sn4 -105.935(13) . . . . ? Sn5 Sn2 Sn3 Sn4 -55.504(14) . . . . ? Sn1 Sn4 Sn7 Sn9 -26.245(17) . . . . ? Sn3 Sn4 Sn7 Sn9 -100.808(15) . . . . ? Sn8 Sn4 Sn7 Sn9 24.645(14) . . . . ? Sn1 Sn4 Sn7 Sn3 74.564(12) . . . . ? Sn8 Sn4 Sn7 Sn3 125.453(12) . . . . ? Sn1 Sn4 Sn7 Sn8 -50.890(11) . . . . ? Sn3 Sn4 Sn7 Sn8 -125.453(12) . . . . ? Sn1 Sn4 Sn7 Sn6 33.548(14) . . . . ? Sn3 Sn4 Sn7 Sn6 -41.015(11) . . . . ? Sn8 Sn4 Sn7 Sn6 84.438(12) . . . . ? Sn6 Sn3 Sn7 Sn4 -130.445(13) . . . . ? Sn2 Sn3 Sn7 Sn4 -87.088(13) . . . . ? Sn6 Sn3 Sn7 Sn9 -24.410(13) . . . . ? Sn4 Sn3 Sn7 Sn9 106.034(15) . . . . ? Sn2 Sn3 Sn7 Sn9 18.947(17) . . . . ? Sn6 Sn3 Sn7 Sn8 -84.547(12) . . . . ? Sn4 Sn3 Sn7 Sn8 45.898(11) . . . . ? Sn2 Sn3 Sn7 Sn8 -41.190(15) . . . . ? Sn4 Sn3 Sn7 Sn6 130.445(13) . . . . ? Sn2 Sn3 Sn7 Sn6 43.357(12) . . . . ? Sn9 Sn8 Sn7 Sn4 153.203(14) . . . . ? Sn1 Sn8 Sn7 Sn4 47.513(11) . . . . ? Sn5 Sn8 Sn7 Sn4 104.200(12) . . . . ? Sn1 Sn8 Sn7 Sn9 -105.691(13) . . . . ? Sn4 Sn8 Sn7 Sn9 -153.203(14) . . . . ? Sn5 Sn8 Sn7 Sn9 -49.004(12) . . . . ? Sn9 Sn8 Sn7 Sn3 106.621(14) . . . . ? Sn1 Sn8 Sn7 Sn3 0.930(13) . . . . ? Sn4 Sn8 Sn7 Sn3 -46.582(11) . . . . ? Sn5 Sn8 Sn7 Sn3 57.618(13) . . . . ? Sn9 Sn8 Sn7 Sn6 49.644(12) . . . . ? Sn1 Sn8 Sn7 Sn6 -56.047(12) . . . . ? Sn4 Sn8 Sn7 Sn6 -103.559(12) . . . . ? Sn5 Sn8 Sn7 Sn6 0.641(12) . . . . ? Sn1 Sn5 Sn9 Sn7 -23.404(17) . . . . ? Sn2 Sn5 Sn9 Sn7 36.037(17) . . . . ? Sn6 Sn5 Sn9 Sn7 57.211(12) . . . . ? Sn8 Sn5 Sn9 Sn7 -55.592(12) . . . . ? Sn1 Sn5 Sn9 Sn6 -80.615(13) . . . . ? Sn2 Sn5 Sn9 Sn6 -21.174(13) . . . . ? Sn8 Sn5 Sn9 Sn6 -112.802(12) . . . . ? Sn1 Sn5 Sn9 Sn8 32.188(13) . . . . ? Sn2 Sn5 Sn9 Sn8 91.628(14) . . . . ? Sn6 Sn5 Sn9 Sn8 112.802(12) . . . . ? Sn4 Sn7 Sn9 Sn5 32.368(18) . . . . ? Sn3 Sn7 Sn9 Sn5 -33.681(17) . . . . ? Sn8 Sn7 Sn9 Sn5 57.443(13) . . . . ? Sn6 Sn7 Sn9 Sn5 -58.034(13) . . . . ? Sn4 Sn7 Sn9 Sn6 90.402(14) . . . . ? Sn3 Sn7 Sn9 Sn6 24.353(13) . . . . ? Sn8 Sn7 Sn9 Sn6 115.477(13) . . . . ? Sn4 Sn7 Sn9 Sn8 -25.075(14) . . . . ? Sn3 Sn7 Sn9 Sn8 -91.124(14) . . . . ? Sn6 Sn7 Sn9 Sn8 -115.477(13) . . . . ? Sn1 Sn8 Sn9 Sn5 -31.738(12) . . . . ? Sn4 Sn8 Sn9 Sn5 -91.065(14) . . . . ? Sn7 Sn8 Sn9 Sn5 -114.926(13) . . . . ? Sn1 Sn8 Sn9 Sn7 83.188(13) . . . . ? Sn4 Sn8 Sn9 Sn7 23.860(13) . . . . ? Sn5 Sn8 Sn9 Sn7 114.926(13) . . . . ? Sn1 Sn8 Sn9 Sn6 27.073(16) . . . . ? Sn4 Sn8 Sn9 Sn6 -32.254(17) . . . . ? Sn7 Sn8 Sn9 Sn6 -56.114(11) . . . . ? Sn5 Sn8 Sn9 Sn6 58.811(12) . . . . ? Sn1 Sn2 Sn6 Sn9 28.510(17) . . . . ? Sn3 Sn2 Sn6 Sn9 101.999(14) . . . . ? Sn5 Sn2 Sn6 Sn9 -21.843(13) . . . . ? Sn1 Sn2 Sn6 Sn3 -73.489(12) . . . . ? Sn5 Sn2 Sn6 Sn3 -123.843(12) . . . . ? Sn1 Sn2 Sn6 Sn7 -31.129(15) . . . . ? Sn3 Sn2 Sn6 Sn7 42.360(11) . . . . ? Sn5 Sn2 Sn6 Sn7 -81.482(12) . . . . ? Sn1 Sn2 Sn6 Sn5 50.353(11) . . . . ? Sn3 Sn2 Sn6 Sn5 123.843(12) . . . . ? Sn5 Sn9 Sn6 Sn2 22.652(14) . . . . ? Sn7 Sn9 Sn6 Sn2 -91.368(14) . . . . ? Sn8 Sn9 Sn6 Sn2 -36.223(17) . . . . ? Sn5 Sn9 Sn6 Sn3 89.445(14) . . . . ? Sn7 Sn9 Sn6 Sn3 -24.575(13) . . . . ? Sn8 Sn9 Sn6 Sn3 30.570(17) . . . . ? Sn5 Sn9 Sn6 Sn7 114.020(13) . . . . ? Sn8 Sn9 Sn6 Sn7 55.144(12) . . . . ? Sn7 Sn9 Sn6 Sn5 -114.020(13) . . . . ? Sn8 Sn9 Sn6 Sn5 -58.876(12) . . . . ? Sn7 Sn3 Sn6 Sn2 129.139(13) . . . . ? Sn4 Sn3 Sn6 Sn2 86.312(14) . . . . ? Sn7 Sn3 Sn6 Sn9 24.406(13) . . . . ? Sn4 Sn3 Sn6 Sn9 -18.421(18) . . . . ? Sn2 Sn3 Sn6 Sn9 -104.733(15) . . . . ? Sn4 Sn3 Sn6 Sn7 -42.827(11) . . . . ? Sn2 Sn3 Sn6 Sn7 -129.139(13) . . . . ? Sn7 Sn3 Sn6 Sn5 82.357(12) . . . . ? Sn4 Sn3 Sn6 Sn5 39.530(15) . . . . ? Sn2 Sn3 Sn6 Sn5 -46.782(11) . . . . ? Sn4 Sn7 Sn6 Sn2 -1.520(15) . . . . ? Sn9 Sn7 Sn6 Sn2 108.093(15) . . . . ? Sn3 Sn7 Sn6 Sn2 -44.495(12) . . . . ? Sn8 Sn7 Sn6 Sn2 57.894(13) . . . . ? Sn4 Sn7 Sn6 Sn9 -109.613(14) . . . . ? Sn3 Sn7 Sn6 Sn9 -152.589(14) . . . . ? Sn8 Sn7 Sn6 Sn9 -50.200(12) . . . . ? Sn4 Sn7 Sn6 Sn3 42.975(12) . . . . ? Sn9 Sn7 Sn6 Sn3 152.589(14) . . . . ? Sn8 Sn7 Sn6 Sn3 102.389(12) . . . . ? Sn4 Sn7 Sn6 Sn5 -60.056(13) . . . . ? Sn9 Sn7 Sn6 Sn5 49.558(12) . . . . ? Sn3 Sn7 Sn6 Sn5 -103.031(12) . . . . ? Sn8 Sn7 Sn6 Sn5 -0.642(12) . . . . ? Sn9 Sn5 Sn6 Sn2 -155.533(15) . . . . ? Sn1 Sn5 Sn6 Sn2 -47.398(11) . . . . ? Sn8 Sn5 Sn6 Sn2 -104.645(13) . . . . ? Sn1 Sn5 Sn6 Sn9 108.135(14) . . . . ? Sn2 Sn5 Sn6 Sn9 155.533(15) . . . . ? Sn8 Sn5 Sn6 Sn9 50.888(12) . . . . ? Sn9 Sn5 Sn6 Sn3 -107.393(14) . . . . ? Sn1 Sn5 Sn6 Sn3 0.742(14) . . . . ? Sn2 Sn5 Sn6 Sn3 48.139(12) . . . . ? Sn8 Sn5 Sn6 Sn3 -56.506(13) . . . . ? Sn9 Sn5 Sn6 Sn7 -50.266(11) . . . . ? Sn1 Sn5 Sn6 Sn7 57.869(12) . . . . ? Sn2 Sn5 Sn6 Sn7 105.266(13) . . . . ? Sn8 Sn5 Sn6 Sn7 0.621(11) . . . . ? Sn4 Sn1 C1 C2 -51.6(5) . . . . ? Sn2 Sn1 C1 C2 155.6(5) . . . . ? Sn5 Sn1 C1 C2 86.2(5) . . . . ? Sn8 Sn1 C1 C2 16.8(5) . . . . ? Sn4 Sn1 C1 C3 72.7(4) . . . . ? Sn2 Sn1 C1 C3 -80.1(4) . . . . ? Sn5 Sn1 C1 C3 -149.4(4) . . . . ? Sn8 Sn1 C1 C3 141.2(4) . . . . ? N1A C11A C12A O13A -62.3(7) . . . . ? C11A C12A O13A C14A -171.5(5) . . . . ? C12A O13A C14A C15A 173.9(5) . . . . ? O13A C14A C15A O16A 64.2(6) . . . . ? C14A C15A O16A C17A 174.5(5) . . . . ? C15A O16A C17A C18A 177.7(4) . . . . ? O16A C17A C18A N2A -66.8(6) . . . . ? N1A C21A C22A O23A -62.3(7) . . . . ? C21A C22A O23A C24A 174.7(5) . . . . ? C22A O23A C24A C25A 172.9(5) . . . . ? O23A C24A C25A O26A 64.3(6) . . . . ? C24A C25A O26A C27A -177.6(5) . . . . ? C25A O26A C27A C28A -171.1(5) . . . . ? O26A C27A C28A N2A -66.9(7) . . . . ? C22A C21A N1A C31A -71.5(6) . . . . ? C22A C21A N1A C11A 168.5(5) . . . . ? C12A C11A N1A C21A -75.6(6) . . . . ? C12A C11A N1A C31A 163.5(5) . . . . ? C21A N1A C31A C32A 161.7(5) . . . . ? C11A N1A C31A C32A -77.7(6) . . . . ? N1A C31A C32A O33A -68.4(7) . . . . ? C31A C32A O33A C34A -180.0(5) . . . . ? C32A O33A C34A C35A -177.2(6) . . . . ? O33A C34A C35A O36A 66.8(7) . . . . ? C34A C35A O36A C37A 171.6(6) . . . . ? C35A O36A C37A C38A -177.5(6) . . . . ? O36A C37A C38A N2A -59.8(8) . . . . ? C27A C28A N2A C18A -76.1(6) . . . . ? C27A C28A N2A C38A 161.5(5) . . . . ? C17A C18A N2A C28A 165.5(4) . . . . ? C17A C18A N2A C38A -72.5(5) . . . . ? C37A C38A N2A C28A -71.9(6) . . . . ? C37A C38A N2A C18A 166.0(5) . . . . ? C34D C35D O36D C37D -94(3) . . . . ? C21B N1B C11B C12B -168.3(4) . . . . ? C31B N1B C11B C12B 71.0(5) . . . . ? N1B C11B C12B O13B 64.7(6) . . . . ? C11B C12B O13B C14B -177.6(4) . . . . ? C12B O13B C14B C15B -171.5(4) . . . . ? O13B C14B C15B O16B -63.8(6) . . . . ? C14B C15B O16B C17B 178.1(4) . . . . ? C15B O16B C17B C18B 171.7(4) . . . . ? O16B C17B C18B N2B 63.2(5) . . . . ? C11B N1B C21B C22B 79.6(5) . . . . ? C31B N1B C21B C22B -159.3(4) . . . . ? N1B C21B C22B O23B 63.5(6) . . . . ? C21B C22B O23B C24B 162.9(4) . . . . ? C22B O23B C24B C25B 175.8(4) . . . . ? O23B C24B C25B O26B -61.8(6) . . . . ? C24B C25B O26B C27B -166.9(4) . . . . ? C25B O26B C27B C28B -171.6(4) . . . . ? O26B C27B C28B N2B 63.0(6) . . . . ? C11B N1B C31B C32B -162.9(5) . . . . ? C21B N1B C31B C32B 76.3(6) . . . . ? N1B C31B C32B O33B 65.9(6) . . . . ? C31B C32B O33B C34B -174.9(5) . . . . ? C32B O33B C34B C35B -175.2(5) . . . . ? O33B C34B C35B O36B -70.5(6) . . . . ? C34B C35B O36B C37B -177.6(5) . . . . ? C35B O36B C37B C38B 174.1(4) . . . . ? O36B C37B C38B N2B 64.1(6) . . . . ? C17B C18B N2B C38B -160.5(4) . . . . ? C17B C18B N2B C28B 78.3(5) . . . . ? C37B C38B N2B C18B 79.4(6) . . . . ? C37B C38B N2B C28B -159.6(5) . . . . ? C27B C28B N2B C18B -171.0(4) . . . . ? C27B C28B N2B C38B 68.3(6) . . . . ? C31C N1C C11C C12C -161.5(4) . . . . ? C21C N1C C11C C12C 78.3(5) . . . . ? N1C C11C C12C O13C 63.5(6) . . . . ? C11C C12C O13C C14C 171.4(4) . . . . ? C12C O13C C14C C15C 179.5(4) . . . . ? O13C C14C C15C O16C -65.0(6) . . . . ? C14C C15C O16C C17C -171.2(4) . . . . ? C15C O16C C17C C18C -178.6(4) . . . . ? O16C C17C C18C N2C 62.5(6) . . . . ? C31C N1C C21C C22C 73.2(5) . . . . ? C11C N1C C21C C22C -166.6(4) . . . . ? N1C C21C C22C O23C 65.9(6) . . . . ? C21C C22C O23C C24C -176.9(4) . . . . ? C21C C22C O23C K3 -47.8(5) . . . . ? C22C O23C C24C C25C -172.2(4) . . . . ? O23C C24C C25C O26C -63.0(5) . . . . ? C24C C25C O26C C27C -178.8(4) . . . . ? C25C O26C C27C C28C 166.3(4) . . . . ? O26C C27C C28C N2C 62.4(6) . . . . ? C11C N1C C31C C32C 79.6(6) . . . . ? C21C N1C C31C C32C -160.3(5) . . . . ? N1C C31C C32C O33C 65.2(6) . . . . ? C31C C32C O33C C34C 174.4(4) . . . . ? C32C O33C C34C C35C -179.9(4) . . . . ? O33C C34C C35C O36C -68.5(5) . . . . ? C34C C35C O36C C37C -173.3(4) . . . . ? C35C O36C C37C C38C 180.0(4) . . . . ? O36C C37C C38C N2C 66.6(5) . . . . ? C37C C38C N2C C28C 73.5(5) . . . . ? C37C C38C N2C C18C -164.5(4) . . . . ? C27C C28C N2C C38C -159.5(4) . . . . ? C27C C28C N2C C18C 78.1(5) . . . . ? C17C C18C N2C C38C 71.5(5) . . . . ? C17C C18C N2C C28C -166.2(4) . . . . ? C15 N10 C11 C12 1.2(10) . . . . ? N10 C11 C12 C13 -1.1(10) . . . . ? C11 C12 C13 C14 -0.2(9) . . . . ? C12 C13 C14 C15 1.2(9) . . . . ? C11 N10 C15 C14 0.0(9) . . . . ? C13 C14 C15 N10 -1.1(10) . . . . ? C23 N20 C22 C23 0.9(11) . . . 2 ? C22 N20 C23 C22 -0.9(11) . . . 2 ? C35 N30 C31 C32 -1(2) . . . . ? N30 C31 C32 C33 3(3) . . . . ? C31 C32 C33 C34 -3(3) . . . . ? C32 C33 C34 C35 2(3) . . . . ? C31 N30 C35 C34 0(2) . . . . ? C33 C34 C35 N30 -1(3) . . . . ? _diffrn_measured_fraction_theta_max 0.992 _diffrn_reflns_theta_full 27.50 _diffrn_measured_fraction_theta_full 0.992 _refine_diff_density_max 4.144 _refine_diff_density_min -1.706 _refine_diff_density_rms 0.131 _diffrn_orient_matrix_type standard _diffrn_orient_matrix_UB_11 0.0011259 _diffrn_orient_matrix_UB_12 0.0361421 _diffrn_orient_matrix_UB_13 -0.0380674 _diffrn_orient_matrix_UB_21 0.0034814 _diffrn_orient_matrix_UB_22 0.0479800 _diffrn_orient_matrix_UB_23 0.0235991 _diffrn_orient_matrix_UB_31 0.0772419 _diffrn_orient_matrix_UB_32 -0.0302500 _diffrn_orient_matrix_UB_33 -0.0086697 _symmetry_space_group_name_Hall '-P 1' _exptl_crystal_id 'Eichhorn/Kocak (i-C4H9)Sn py en @150K' _diffrn_measurement_frame_width-CCD -0.3 _diffrn_measurement_details 610,450,280,430 _diffrn_measurement_total_frames-CCD 1770 _diffrn_measurement_frame_time-CCD 10 _diffrn_measurement_total_time-CCD 7.9 _diffrn_source_voltage 50.00 _diffrn_source_current 30.00 _diffrn_detector_distance-CCD 5.2000 _diffrn_measurement_frame_size-CCD 512 _diffrn_measurement_specimen_support 'glass capillary' _diffrn_detector 'CCD area detector' _diffrn_detector_type 'Bruker Smart Apex II' #_______________________________________________________________________________ # _publ_section_references ; Bruker (2005). Apex2. Bruker AXS Inc., Madison, Wisconsin, USA. Sheldrick, G. M. (1990). Acta Cryst. A46, 467-473. Sheldrick, G. M. (1996). SADABS. University of G\"ottingen, Germany. Sheldrick, G. M. (1997). SHELXL-97. University of G\"ottingen, Germany. Spek, A. L. (1990). Acta Cryst., A46, C-34. ;