#------------------------------------------------------------------------------ #$Date: 2019-11-30 03:26:34 +0200 (Sat, 30 Nov 2019) $ #$Revision: 244815 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/12/56/7125627.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_7125627 loop_ _publ_author_name 'Steller, Beate' 'Fischer, Roland' 'Flock, Michaela' 'Hill, Michael' 'Liptrot, David' 'McMullin, Claire L.' 'Rajabi, Nasir A.' 'Tiefling, Kathrin' 'Wilson, Andrew SS' _publ_section_title ; Reductive Dehydrocoupling of Diphenyltin Dihydride with LiAlH4: Selective Synthesis and Structures of the First Bicyclo[2.2.1]heptastannane-1,4-diide and Bicyclo[2.2.2]octastannane-1,4-diide  ; _journal_name_full 'Chemical Communications' _journal_paper_doi 10.1039/C9CC07976A _journal_year 2019 _chemical_formula_moiety 'C72 H60 Sn8, 2(C16 H32 Li O8)' _chemical_formula_sum 'C112 H140 Li2 O18 Sn8' _chemical_formula_weight 2737.63 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2ybc' _space_group_name_H-M_alt 'P 1 21/c 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _audit_creation_date 2017-05-22 _audit_creation_method ; Olex2 1.2 (compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337) ; _audit_update_record ; 2017-07-11 deposited with the CCDC. 2019-11-28 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90.276(3) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 29.253(2) _cell_length_b 14.3128(9) _cell_length_c 26.5807(17) _cell_measurement_reflns_used 9386 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 29.04 _cell_measurement_theta_min 2.63 _cell_volume 11129.0(13) _computing_cell_refinement 'Bruker SAINT' _computing_data_collection 'Bruker APEX2' _computing_data_reduction 'Bruker SAINT' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _computing_structure_refinement 'SHELXL-2014 (Sheldrick 2014)' _computing_structure_solution 'SHELXS-97 (Sheldrick 2008)' _diffrn_ambient_temperature 100(2) _diffrn_measured_fraction_theta_full 0.996 _diffrn_measured_fraction_theta_max 0.996 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0723 _diffrn_reflns_av_unetI/netI 0.0969 _diffrn_reflns_Laue_measured_fraction_full 0.996 _diffrn_reflns_Laue_measured_fraction_max 0.996 _diffrn_reflns_limit_h_max 37 _diffrn_reflns_limit_h_min -37 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_l_max 33 _diffrn_reflns_limit_l_min -33 _diffrn_reflns_number 96591 _diffrn_reflns_point_group_measured_fraction_full 0.996 _diffrn_reflns_point_group_measured_fraction_max 0.996 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.000 _diffrn_reflns_theta_min 1.532 _exptl_absorpt_coefficient_mu 1.827 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_correction_T_min 0.812 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'Bruker software' _exptl_crystal_colour red _exptl_crystal_density_diffrn 1.634 _exptl_crystal_description Block _exptl_crystal_F_000 5448 _exptl_crystal_size_max 0.225 _exptl_crystal_size_mid 0.203 _exptl_crystal_size_min 0.152 _refine_diff_density_max 3.120 _refine_diff_density_min -1.291 _refine_diff_density_rms 0.178 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.015 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 1315 _refine_ls_number_reflns 24221 _refine_ls_number_restraints 626 _refine_ls_restrained_S_all 1.009 _refine_ls_R_factor_all 0.1064 _refine_ls_R_factor_gt 0.0576 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0529P)^2^+61.7884P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1202 _refine_ls_wR_factor_ref 0.1386 _reflns_Friedel_coverage 0.000 _reflns_number_gt 15488 _reflns_number_total 24221 _reflns_threshold_expression 'I > 2\s(I)' _iucr_refine_instructions_details ; TITL RF729 in P2(1)/c REM - Formula takes account of 2 mols of THF per asymmetric unit. CELL 0.71073 29.2527 14.3128 26.5807 90 90.276 90 ZERR 4 0.002 0.0009 0.0017 0 0.003 0 LATT 1 SYMM -X,0.5+Y,0.5-Z SFAC C H Li O Sn UNIT 448 560 8 72 32 SADI 0.005 C80A C79A C80 C79 C74 C73 C74A C73A C76A C75A C76 C75 C78A C77A = C78 C77 SADI 0.005 O1 C80A O1 C73A O2 C74A O2 C75A O3 C76A O3 C77A O4 C78A O4 C79A = O1 C80 O1 C73 O2 C74 O2 C75 O3 C76 O3 C77 O4 C78 O4 C79 SADI 0.005 O5 C81A O5 C81 O5 C88A O5 C88 O8 C87A O8 C87 O8 C86A O8 C86 O7 = C84 O7 C84A O7 C85 O7 C85A O6 C82 O6 C82A O6 C83 O6 C83A SADI 0.005 C84A C83A C84 C83 C86A C85A C86 C85 C88A C87A C88 C87 C82A C81A = C82 C81 SIMU 0.02 0.01 2 C73 C74 C75 C76 C77 C78 C79 C80 C81 C82 C83 C84 C85 C86 C87 = C88 C76A C75A C78A C77A C73A C79A C74A C80A C88A C87A C82A C81A C84A C83A = C86A C85A ISOR 0.01 0.01 C82A C82 L.S. 20 PLAN 8 TEMP -173.17 LIST 4 BOND $H CONF ABIN fmap 2 acta SHEL 999 0 OMIT -3 54 OMIT 1 0 2 OMIT -1 0 2 OMIT 2 1 1 OMIT 1 1 1 OMIT 0 1 1 OMIT -1 1 1 OMIT -2 1 1 OMIT 2 0 0 OMIT 28 6 19 OMIT -4 1 1 OMIT 3 0 0 OMIT 4 1 1 OMIT 2 1 3 OMIT 4 1 0 OMIT -2 1 2 OMIT -1 2 3 OMIT 5 0 2 REM REM REM WGHT 0.052900 61.788403 FVAR 0.02658 SN1 5 0.341821 1.005517 0.082145 11.00000 0.02010 0.01964 = 0.01368 -0.00315 0.00283 -0.00313 SN2 5 0.285918 1.166235 0.094026 11.00000 0.02341 0.01568 = 0.01444 -0.00110 0.00309 -0.00384 SN3 5 0.317518 0.939176 0.179647 11.00000 0.01882 0.01743 = 0.01352 -0.00046 0.00112 -0.00110 SN4 5 0.269694 0.907229 0.033786 11.00000 0.02205 0.01891 = 0.01516 -0.00401 0.00007 -0.00075 SN5 5 0.200405 1.153031 0.143010 11.00000 0.02194 0.01834 = 0.01486 -0.00057 0.00197 -0.00082 SN6 5 0.226222 0.900973 0.204225 11.00000 0.01844 0.01915 = 0.01252 0.00159 -0.00011 -0.00228 SN7 5 0.177975 0.930030 0.059101 11.00000 0.02180 0.02352 = 0.01504 -0.00278 -0.00073 -0.00080 SN8 5 0.150742 0.985489 0.155686 11.00000 0.01731 0.02187 = 0.01587 -0.00033 0.00058 -0.00005 C1 1 0.281945 1.245909 0.023415 11.00000 0.03109 0.01565 = 0.01134 -0.00248 0.00236 -0.00966 C2 1 0.243466 1.294778 0.006975 11.00000 0.03736 0.02220 = 0.02520 -0.00542 0.00575 -0.00086 AFIX 43 H2 2 0.215883 1.290083 0.025524 11.00000 -1.20000 AFIX 0 C3 1 0.244512 1.349969 -0.035736 11.00000 0.04363 0.02487 = 0.02476 0.00361 -0.00699 0.00799 AFIX 43 H3 2 0.217727 1.382251 -0.046188 11.00000 -1.20000 AFIX 0 C4 1 0.283839 1.358412 -0.063043 11.00000 0.05809 0.02964 = 0.01764 0.00134 -0.00225 -0.00749 AFIX 43 H4 2 0.284474 1.396940 -0.092133 11.00000 -1.20000 AFIX 0 C5 1 0.322465 1.310779 -0.048129 11.00000 0.03698 0.03414 = 0.02016 0.00535 0.00364 -0.01967 AFIX 43 H5 2 0.349825 1.316324 -0.067005 11.00000 -1.20000 AFIX 0 C6 1 0.321519 1.254708 -0.005601 11.00000 0.02780 0.03220 = 0.02546 -0.00493 -0.00404 -0.00371 AFIX 43 H6 2 0.348297 1.221563 0.004047 11.00000 -1.20000 AFIX 0 C7 1 0.321117 1.270957 0.139048 11.00000 0.01603 0.01809 = 0.02254 -0.00307 0.00475 -0.00261 C8 1 0.314179 1.367816 0.131844 11.00000 0.02647 0.02584 = 0.01516 0.00401 -0.00249 -0.00096 AFIX 43 H8 2 0.296633 1.388310 0.103774 11.00000 -1.20000 AFIX 0 C9 1 0.332072 1.433072 0.164250 11.00000 0.03212 0.01208 = 0.03019 0.00246 0.00428 -0.00374 AFIX 43 H9 2 0.326978 1.497622 0.158073 11.00000 -1.20000 AFIX 0 C10 1 0.357661 1.405684 0.206168 11.00000 0.03505 0.02317 = 0.02891 -0.00674 0.00449 -0.00666 AFIX 43 H10 2 0.369519 1.450742 0.229000 11.00000 -1.20000 AFIX 0 C11 1 0.365295 1.311905 0.213620 11.00000 0.03049 0.02447 = 0.02321 -0.00096 0.00002 -0.00359 AFIX 43 H11 2 0.383027 1.292264 0.241727 11.00000 -1.20000 AFIX 0 C12 1 0.347749 1.245839 0.181152 11.00000 0.02704 0.01261 = 0.02506 0.00667 0.00238 0.00307 AFIX 43 H12 2 0.353788 1.181636 0.187351 11.00000 -1.20000 AFIX 0 C13 1 0.348533 1.022713 0.240380 11.00000 0.01973 0.01497 = 0.01920 0.00611 0.00257 -0.00490 C14 1 0.323799 1.076720 0.272873 11.00000 0.02725 0.02064 = 0.01752 0.00711 -0.00030 -0.00414 AFIX 43 H14 2 0.291389 1.076641 0.270420 11.00000 -1.20000 AFIX 0 C15 1 0.344679 1.131328 0.309130 11.00000 0.04030 0.02669 = 0.01286 0.00157 -0.00156 0.00684 AFIX 43 H15 2 0.326798 1.167708 0.331538 11.00000 -1.20000 AFIX 0 C16 1 0.391644 1.132547 0.312493 11.00000 0.04817 0.02355 = 0.01999 0.00084 -0.00968 -0.00958 AFIX 43 H16 2 0.406285 1.169914 0.337327 11.00000 -1.20000 AFIX 0 C17 1 0.417124 1.080419 0.280371 11.00000 0.02381 0.02826 = 0.02680 0.00237 -0.00848 0.00002 AFIX 43 H17 2 0.449533 1.081378 0.282785 11.00000 -1.20000 AFIX 0 C18 1 0.395731 1.025559 0.243890 11.00000 0.02086 0.01642 = 0.02842 0.00026 0.00587 0.00213 AFIX 43 H18 2 0.413691 0.989836 0.221254 11.00000 -1.20000 AFIX 0 C19 1 0.355848 0.808913 0.191924 11.00000 0.02386 0.02455 = 0.01517 -0.00950 -0.00787 0.00097 C20 1 0.394422 0.789014 0.163518 11.00000 0.03104 0.03368 = 0.02141 -0.00589 0.00057 0.00396 AFIX 43 H20 2 0.404510 0.831712 0.138562 11.00000 -1.20000 AFIX 0 C21 1 0.418292 0.705709 0.171916 11.00000 0.03331 0.04160 = 0.03020 -0.01364 0.00277 0.00767 AFIX 43 H21 2 0.444536 0.691954 0.152349 11.00000 -1.20000 AFIX 0 C22 1 0.404225 0.643251 0.208242 11.00000 0.03962 0.01919 = 0.03738 -0.00816 -0.00614 0.01286 AFIX 43 H22 2 0.420508 0.586597 0.213389 11.00000 -1.20000 AFIX 0 C23 1 0.366498 0.663468 0.236958 11.00000 0.03871 0.02226 = 0.03676 0.00647 -0.00033 -0.00279 AFIX 43 H23 2 0.356695 0.621163 0.262245 11.00000 -1.20000 AFIX 0 C24 1 0.342917 0.746050 0.228690 11.00000 0.02757 0.01965 = 0.02494 -0.00288 0.00162 -0.00344 AFIX 43 H24 2 0.317085 0.759891 0.248892 11.00000 -1.20000 AFIX 0 C25 1 0.273639 0.939644 -0.046408 11.00000 0.02276 0.02428 = 0.02015 0.00063 0.00178 0.00625 C26 1 0.261214 0.875771 -0.083884 11.00000 0.01941 0.02208 = 0.02721 -0.00196 -0.00043 0.00269 AFIX 43 H26 2 0.249192 0.816525 -0.074753 11.00000 -1.20000 AFIX 0 C27 1 0.266333 0.898373 -0.134312 11.00000 0.03749 0.03648 = 0.01923 -0.00760 -0.01089 0.00538 AFIX 43 H27 2 0.258099 0.853994 -0.159340 11.00000 -1.20000 AFIX 0 C28 1 0.283321 0.984939 -0.148760 11.00000 0.05164 0.04120 = 0.01630 0.00360 0.00190 0.00858 AFIX 43 H28 2 0.287199 0.999436 -0.183354 11.00000 -1.20000 AFIX 0 C29 1 0.294498 1.049667 -0.112115 11.00000 0.04967 0.02599 = 0.02684 0.00090 -0.00565 0.00399 AFIX 43 H29 2 0.305309 1.109747 -0.121504 11.00000 -1.20000 AFIX 0 C30 1 0.289969 1.027098 -0.061895 11.00000 0.03735 0.01803 = 0.02161 -0.00173 -0.00002 -0.00081 AFIX 43 H30 2 0.298142 1.072053 -0.037143 11.00000 -1.20000 AFIX 0 C31 1 0.281704 0.757274 0.034316 11.00000 0.02541 0.01331 = 0.01980 0.00279 0.00253 0.00081 C32 1 0.318077 0.720867 0.061608 11.00000 0.03530 0.03326 = 0.02433 0.00088 0.01000 0.00703 AFIX 43 H32 2 0.337192 0.762238 0.080110 11.00000 -1.20000 AFIX 0 C33 1 0.327508 0.624743 0.062725 11.00000 0.03130 0.03667 = 0.03718 0.00757 0.00878 0.01778 AFIX 43 H33 2 0.352533 0.601502 0.081892 11.00000 -1.20000 AFIX 0 C34 1 0.300010 0.564313 0.035656 11.00000 0.05841 0.02635 = 0.02069 0.00360 0.01509 0.00914 AFIX 43 H34 2 0.306470 0.499266 0.035437 11.00000 -1.20000 AFIX 0 C35 1 0.263330 0.598518 0.009078 11.00000 0.06221 0.01982 = 0.00491 -0.00132 0.00131 -0.00836 AFIX 43 H35 2 0.244168 0.557247 -0.009429 11.00000 -1.20000 AFIX 0 C36 1 0.254384 0.693700 0.009381 11.00000 0.03914 0.01797 = 0.02124 0.00163 -0.00445 -0.00672 AFIX 43 H36 2 0.228314 0.716033 -0.008353 11.00000 -1.20000 AFIX 0 C37 1 0.158841 1.264615 0.110832 11.00000 0.02338 0.02229 = 0.02118 0.00094 0.00820 0.00039 C38 1 0.116011 1.247476 0.091283 11.00000 0.03863 0.01976 = 0.03629 0.00048 -0.00764 -0.00689 AFIX 43 H38 2 0.104041 1.185884 0.093198 11.00000 -1.20000 AFIX 0 C39 1 0.089810 1.316115 0.069047 11.00000 0.05599 0.04143 = 0.05677 0.01108 -0.03670 0.00095 AFIX 43 H39 2 0.060082 1.301959 0.056686 11.00000 -1.20000 AFIX 0 C40 1 0.106847 1.404824 0.064862 11.00000 0.07295 0.02805 = 0.04921 0.01067 -0.02313 0.00881 AFIX 43 H40 2 0.088833 1.452497 0.049754 11.00000 -1.20000 AFIX 0 C41 1 0.149658 1.424899 0.082354 11.00000 0.05810 0.02163 = 0.05047 0.00033 0.00644 0.00441 AFIX 43 H41 2 0.161873 1.485949 0.078417 11.00000 -1.20000 AFIX 0 C42 1 0.175457 1.355528 0.106041 11.00000 0.03653 0.02302 = 0.04513 -0.00297 0.01341 -0.00333 AFIX 43 H42 2 0.204837 1.370465 0.119128 11.00000 -1.20000 AFIX 0 C43 1 0.213070 1.200356 0.219763 11.00000 0.01735 0.02037 = 0.01475 -0.00298 -0.00084 0.01080 C44 1 0.238627 1.278889 0.232451 11.00000 0.02666 0.01961 = 0.02409 0.00093 0.00730 -0.00079 AFIX 43 H44 2 0.250473 1.317435 0.206502 11.00000 -1.20000 AFIX 0 C45 1 0.247100 1.301868 0.282087 11.00000 0.03440 0.02069 = 0.02548 -0.01172 0.00131 0.00094 AFIX 43 H45 2 0.264381 1.356351 0.289595 11.00000 -1.20000 AFIX 0 C46 1 0.231003 1.247380 0.321048 11.00000 0.03144 0.03078 = 0.01778 -0.00689 -0.00547 0.00869 AFIX 43 H46 2 0.237533 1.263453 0.355006 11.00000 -1.20000 AFIX 0 C47 1 0.205466 1.169776 0.309942 11.00000 0.03499 0.02992 = 0.02074 0.00046 0.00261 0.00778 AFIX 43 H47 2 0.193924 1.131858 0.336321 11.00000 -1.20000 AFIX 0 C48 1 0.196468 1.146566 0.260337 11.00000 0.02668 0.01906 = 0.02070 -0.00068 -0.00143 0.00068 AFIX 43 H48 2 0.178547 1.092720 0.253332 11.00000 -1.20000 AFIX 0 C49 1 0.223902 0.748968 0.194179 11.00000 0.01441 0.01770 = 0.03274 -0.00380 0.00276 -0.00372 C50 1 0.228599 0.688983 0.235298 11.00000 0.02112 0.02780 = 0.01644 0.00405 -0.00117 -0.00491 AFIX 43 H50 2 0.230583 0.714385 0.268256 11.00000 -1.20000 AFIX 0 C51 1 0.230414 0.593065 0.228820 11.00000 0.02685 0.02439 = 0.06023 0.00226 -0.00117 -0.00103 AFIX 43 H51 2 0.233771 0.552890 0.257047 11.00000 -1.20000 AFIX 0 C52 1 0.227294 0.556543 0.180937 11.00000 0.02165 0.02133 = 0.05880 -0.00665 0.01587 -0.00040 AFIX 43 H52 2 0.228500 0.490799 0.176211 11.00000 -1.20000 AFIX 0 C53 1 0.222510 0.613688 0.140445 11.00000 0.05558 0.03415 = 0.02450 -0.00771 0.01488 -0.00907 AFIX 43 H53 2 0.220167 0.587845 0.107613 11.00000 -1.20000 AFIX 0 C54 1 0.221041 0.710112 0.147068 11.00000 0.03749 0.02547 = 0.02034 -0.00455 0.00658 -0.00878 AFIX 43 H54 2 0.218010 0.749637 0.118534 11.00000 -1.20000 AFIX 0 C55 1 0.215405 0.905969 0.285903 11.00000 0.02398 0.02336 = 0.01466 -0.00143 0.00022 -0.00447 C56 1 0.249829 0.892928 0.321081 11.00000 0.02153 0.02800 = 0.01874 -0.00283 0.00568 -0.00020 AFIX 43 H56 2 0.280567 0.887054 0.310150 11.00000 -1.20000 AFIX 0 C57 1 0.240123 0.888271 0.372302 11.00000 0.03462 0.03546 = 0.01214 0.00446 -0.00717 0.00238 AFIX 43 H57 2 0.264146 0.878825 0.395935 11.00000 -1.20000 AFIX 0 C58 1 0.195662 0.897364 0.388745 11.00000 0.04367 0.02790 = 0.01706 0.00040 0.01008 0.00487 AFIX 43 H58 2 0.189118 0.894433 0.423681 11.00000 -1.20000 AFIX 0 C59 1 0.160512 0.910789 0.354238 11.00000 0.02767 0.02233 = 0.03163 0.00573 0.00738 0.00634 AFIX 43 H59 2 0.129784 0.916461 0.365232 11.00000 -1.20000 AFIX 0 C60 1 0.170934 0.915802 0.303441 11.00000 0.02832 0.02347 = 0.01857 0.00432 0.00203 -0.00214 AFIX 43 H60 2 0.146944 0.926279 0.279894 11.00000 -1.20000 AFIX 0 C61 1 0.146191 1.035031 0.011849 11.00000 0.03357 0.03390 = 0.00906 -0.00329 -0.00344 0.00145 C62 1 0.098944 1.033622 0.009856 11.00000 0.03068 0.04453 = 0.02220 0.00150 -0.00781 0.00678 AFIX 43 H62 2 0.082808 0.984111 0.025621 11.00000 -1.20000 AFIX 0 C63 1 0.074715 1.103582 -0.014875 11.00000 0.04287 0.06822 = 0.03794 -0.01539 -0.01500 0.01045 AFIX 43 H63 2 0.042255 1.101822 -0.015637 11.00000 -1.20000 AFIX 0 C64 1 0.097642 1.175544 -0.038310 11.00000 0.06818 0.04344 = 0.04791 -0.00822 -0.03696 0.02526 AFIX 43 H64 2 0.081075 1.224360 -0.054335 11.00000 -1.20000 AFIX 0 C65 1 0.145413 1.176127 -0.038309 11.00000 0.06450 0.02535 = 0.04536 0.00714 -0.01630 0.00097 AFIX 43 H65 2 0.161598 1.223456 -0.055848 11.00000 -1.20000 AFIX 0 C66 1 0.169014 1.106758 -0.012388 11.00000 0.05052 0.02662 = 0.02586 -0.00388 -0.01429 -0.00491 AFIX 43 H66 2 0.201466 1.108582 -0.011274 11.00000 -1.20000 AFIX 0 C67 1 0.136939 0.809425 0.035872 11.00000 0.03559 0.02636 = 0.02473 -0.00423 -0.00247 0.00153 C68 1 0.116759 0.753371 0.071312 11.00000 0.07668 0.03183 = 0.04084 0.00576 -0.02332 -0.02677 AFIX 43 H68 2 0.122480 0.764830 0.105979 11.00000 -1.20000 AFIX 0 C69 1 0.088276 0.680578 0.057527 11.00000 0.10741 0.07068 = 0.06240 0.01924 -0.03194 -0.05042 AFIX 43 H69 2 0.073685 0.644126 0.082634 11.00000 -1.20000 AFIX 0 C70 1 0.081081 0.660980 0.007608 11.00000 0.11567 0.04103 = 0.07018 0.01216 -0.03870 -0.03488 AFIX 43 H70 2 0.062587 0.609358 -0.002003 11.00000 -1.20000 AFIX 0 C71 1 0.101125 0.717425 -0.028952 11.00000 0.06269 0.05036 = 0.04713 -0.01697 -0.01905 -0.00757 AFIX 43 H71 2 0.095978 0.704912 -0.063619 11.00000 -1.20000 AFIX 0 C72 1 0.128519 0.791671 -0.014594 11.00000 0.04712 0.04025 = 0.03031 -0.01087 0.00078 -0.00974 AFIX 43 H72 2 0.141660 0.830789 -0.039514 11.00000 -1.20000 AFIX 0 O1 4 0.607020 1.316790 0.127366 11.00000 0.02800 0.04059 = 0.07084 -0.00530 0.01442 0.00554 O2 4 0.563028 1.423044 0.057331 11.00000 0.04612 0.06059 = 0.05085 -0.00109 0.01175 -0.00989 O3 4 0.534146 1.261214 0.006420 11.00000 0.06617 0.05511 = 0.04765 -0.00299 0.00781 -0.01122 O4 4 0.579585 1.157447 0.079996 11.00000 0.04870 0.04669 = 0.05829 -0.01649 0.01769 0.00070 O5 4 0.520228 1.392467 0.162416 11.00000 0.02810 0.07782 = 0.08981 -0.04325 0.00861 -0.00329 O6 4 0.466094 1.383590 0.076936 11.00000 0.04302 0.04364 = 0.08093 0.00658 0.01060 -0.00592 O7 4 0.475449 1.191121 0.088095 11.00000 0.03521 0.04669 = 0.04404 0.00468 -0.00663 0.00036 O8 4 0.527308 1.204041 0.172445 11.00000 0.03233 0.08633 = 0.03822 -0.01324 -0.00171 0.00776 PART 1 C73 1 0.621140 1.412339 0.122401 10.65000 0.04310 0.03307 = 0.05373 -0.02360 0.01325 -0.01380 AFIX 23 H73A 2 0.654105 1.419406 0.130098 10.65000 -1.20000 H73B 2 0.603425 1.453459 0.145042 10.65000 -1.20000 AFIX 0 C74 1 0.611050 1.435035 0.066907 10.65000 0.04876 0.01972 = 0.05958 -0.00024 0.01126 -0.02034 AFIX 23 H74A 2 0.620104 1.500228 0.059499 10.65000 -1.20000 H74B 2 0.628867 1.392955 0.044881 10.65000 -1.20000 AFIX 0 C75 1 0.552082 1.419558 0.004828 10.65000 0.04881 0.06049 = 0.05128 0.00842 0.00811 0.02225 AFIX 23 H75A 2 0.569054 1.469471 -0.012858 10.65000 -1.20000 H75B 2 0.519008 1.431747 0.000255 10.65000 -1.20000 AFIX 0 C76 1 0.563936 1.324756 -0.018911 10.65000 0.04966 0.08004 = 0.03789 0.00473 0.01379 0.00975 AFIX 23 H76A 2 0.557882 1.325102 -0.055587 10.65000 -1.20000 H76B 2 0.596395 1.308441 -0.012910 10.65000 -1.20000 AFIX 0 C77 1 0.552161 1.168208 0.001400 10.65000 0.03580 0.09803 = 0.04261 -0.03969 0.01356 0.00237 AFIX 23 H77A 2 0.557906 1.157407 -0.034811 10.65000 -1.20000 H77B 2 0.527773 1.124204 0.011538 10.65000 -1.20000 AFIX 0 C78 1 0.595818 1.140537 0.030160 10.65000 0.02893 0.07098 = 0.04530 -0.01737 0.01799 0.01070 AFIX 23 H78A 2 0.604038 1.074192 0.024807 10.65000 -1.20000 H78B 2 0.622075 1.181013 0.021515 10.65000 -1.20000 AFIX 0 C79 1 0.617202 1.154677 0.115118 10.65000 0.01628 0.04206 = 0.04155 0.00216 -0.00545 -0.00869 AFIX 23 H79A 2 0.639138 1.105939 0.104479 10.65000 -1.20000 H79B 2 0.605600 1.137349 0.148778 10.65000 -1.20000 AFIX 0 C80 1 0.642150 1.249043 0.118712 10.65000 0.02025 0.03295 = 0.03530 0.00752 0.01104 0.00612 AFIX 23 H80A 2 0.664461 1.248680 0.146835 10.65000 -1.20000 H80B 2 0.658552 1.262763 0.087069 10.65000 -1.20000 AFIX 0 C81 1 0.475617 1.433871 0.169312 10.65000 0.04492 0.06019 = 0.05773 -0.01584 0.01379 -0.00342 AFIX 23 H81A 2 0.476478 1.489839 0.191181 10.65000 -1.20000 H81B 2 0.452795 1.388646 0.181974 10.65000 -1.20000 AFIX 0 C82 1 0.468414 1.457948 0.114232 10.65000 0.04031 0.05123 = 0.05271 0.00655 0.02017 0.02083 AFIX 23 H82A 2 0.439642 1.494096 0.111685 10.65000 -1.20000 H82B 2 0.493483 1.500443 0.104243 10.65000 -1.20000 AFIX 0 C83 1 0.424940 1.328847 0.084097 10.65000 0.02594 0.05590 = 0.06231 0.00804 0.00395 -0.01307 AFIX 23 H83A 2 0.398542 1.356957 0.066233 10.65000 -1.20000 H83B 2 0.417522 1.322413 0.120232 10.65000 -1.20000 AFIX 0 C84 1 0.438047 1.235555 0.061239 10.65000 0.02341 0.06038 = 0.05989 0.00284 0.00550 -0.01287 AFIX 23 H84A 2 0.411139 1.193612 0.061566 10.65000 -1.20000 H84B 2 0.446998 1.245181 0.025744 10.65000 -1.20000 AFIX 0 C85 1 0.460105 1.137881 0.131342 10.65000 0.03880 0.03157 = 0.03422 0.00593 0.00486 -0.01367 AFIX 23 H85A 2 0.445268 1.079023 0.120487 10.65000 -1.20000 H85B 2 0.438016 1.174564 0.151377 10.65000 -1.20000 AFIX 0 C86 1 0.502869 1.117597 0.161879 10.65000 0.02964 0.06479 = 0.04613 0.01238 0.01627 0.00504 AFIX 23 H86A 2 0.494410 1.086894 0.193885 10.65000 -1.20000 H86B 2 0.522907 1.074515 0.142940 10.65000 -1.20000 AFIX 0 C87 1 0.509200 1.247016 0.217604 10.65000 0.03284 0.07150 = 0.05051 -0.00166 0.01988 0.00624 AFIX 23 H87A 2 0.520735 1.216856 0.248686 10.65000 -1.20000 H87B 2 0.475365 1.248376 0.217780 10.65000 -1.20000 AFIX 0 C88 1 0.529851 1.343151 0.209361 10.65000 0.03786 0.07794 = 0.05785 -0.02175 0.00930 -0.02354 AFIX 23 H88A 2 0.519695 1.383685 0.237341 10.65000 -1.20000 H88B 2 0.563453 1.336888 0.212429 10.65000 -1.20000 AFIX 0 PART 0 LI1 3 0.535667 1.286876 0.098684 11.00000 0.03549 0.03019 = 0.04439 -0.01155 0.00780 0.00038 O9 4 0.010160 1.056530 0.254259 11.00000 0.02844 0.02387 = 0.05616 -0.00049 0.00278 0.00448 O10 4 -0.009828 1.146779 0.164162 11.00000 0.02720 0.03729 = 0.05477 0.00296 -0.00282 0.00277 O11 4 -0.024964 0.971535 0.125984 11.00000 0.02477 0.03748 = 0.04796 0.00399 0.00479 0.00053 O12 4 -0.005629 0.880002 0.214125 11.00000 0.02719 0.03900 = 0.04539 0.00038 0.00154 0.00202 O13 4 -0.082683 1.151225 0.242501 11.00000 0.02478 0.03582 = 0.04356 -0.00497 -0.00216 0.00640 O14 4 -0.110293 1.087810 0.148833 11.00000 0.02590 0.02714 = 0.03670 -0.00400 0.00154 -0.00151 O15 4 -0.106653 0.907554 0.183969 11.00000 0.02642 0.03007 = 0.03047 0.00655 0.00313 0.00308 O16 4 -0.079719 0.969814 0.276540 11.00000 0.02984 0.04395 = 0.03546 -0.00279 0.00206 0.00485 C89 1 0.027560 1.147037 0.242889 11.00000 0.04037 0.03177 = 0.06925 -0.01161 -0.00427 -0.01141 AFIX 23 H89A 2 0.057711 1.155001 0.259412 11.00000 -1.20000 H89B 2 0.006640 1.194923 0.256645 11.00000 -1.20000 AFIX 0 C90 1 0.032577 1.161889 0.187472 11.00000 0.03761 0.04284 = 0.06511 0.01100 -0.01242 -0.01400 AFIX 23 H90A 2 0.043112 1.226426 0.180810 11.00000 -1.20000 H90B 2 0.055537 1.117984 0.173816 11.00000 -1.20000 AFIX 0 C91 1 -0.007944 1.128817 0.111654 11.00000 0.04138 0.04442 = 0.05009 0.01466 0.00461 0.00677 AFIX 23 H91A 2 0.014296 1.171856 0.095926 11.00000 -1.20000 H91B 2 -0.038320 1.140951 0.096426 11.00000 -1.20000 AFIX 0 C92 1 0.005773 1.030351 0.101163 11.00000 0.03920 0.05485 = 0.04687 0.00271 0.00205 -0.00813 AFIX 23 H92A 2 0.004886 1.018181 0.064507 11.00000 -1.20000 H92B 2 0.037276 1.018973 0.113482 11.00000 -1.20000 AFIX 0 C93 1 -0.010683 0.875737 0.127331 11.00000 0.03084 0.03693 = 0.04086 -0.00809 -0.00054 0.00960 AFIX 23 H93A 2 0.005916 0.860679 0.095990 11.00000 -1.20000 H93B 2 -0.037943 0.834892 0.129048 11.00000 -1.20000 AFIX 0 C94 1 0.019247 0.856983 0.171033 11.00000 0.03676 0.03712 = 0.04549 -0.00087 0.00578 0.00336 AFIX 23 H94A 2 0.028142 0.790260 0.171833 11.00000 -1.20000 H94B 2 0.047336 0.895369 0.169083 11.00000 -1.20000 AFIX 0 C95 1 0.022132 0.895794 0.259035 11.00000 0.03505 0.03413 = 0.04444 0.00423 -0.00232 0.01004 AFIX 23 H95A 2 0.045806 0.846535 0.261367 11.00000 -1.20000 H95B 2 0.002491 0.890809 0.289143 11.00000 -1.20000 AFIX 0 C96 1 0.044463 0.987814 0.258804 11.00000 0.03101 0.04230 = 0.05303 -0.00894 -0.00881 0.01331 AFIX 23 H96A 2 0.061927 0.997057 0.290409 11.00000 -1.20000 H96B 2 0.065928 0.992214 0.230220 11.00000 -1.20000 AFIX 0 C97 1 -0.107608 1.208114 0.208477 11.00000 0.03053 0.02414 = 0.05571 -0.00834 -0.00446 0.00551 AFIX 23 H97A 2 -0.085926 1.243727 0.187375 11.00000 -1.20000 H97B 2 -0.126082 1.253586 0.227726 11.00000 -1.20000 AFIX 0 C98 1 -0.138591 1.151891 0.175128 11.00000 0.03091 0.02555 = 0.04603 0.00923 -0.00589 0.00887 AFIX 23 H98A 2 -0.161468 1.117939 0.195479 11.00000 -1.20000 H98B 2 -0.154917 1.193160 0.151155 11.00000 -1.20000 AFIX 0 C99 1 -0.135238 1.015056 0.124447 11.00000 0.02635 0.03903 = 0.02461 -0.00218 -0.00285 -0.00115 AFIX 23 H99A 2 -0.116504 0.988290 0.097080 11.00000 -1.20000 H99B 2 -0.163430 1.041210 0.109256 11.00000 -1.20000 AFIX 0 C100 1 -0.147687 0.939279 0.161014 11.00000 0.02085 0.02989 = 0.03470 -0.00094 -0.00301 0.00032 AFIX 23 H10A 2 -0.168794 0.963906 0.186822 11.00000 -1.20000 H10B 2 -0.163026 0.887158 0.143196 11.00000 -1.20000 AFIX 0 C101 1 -0.113688 0.852500 0.227586 11.00000 0.02856 0.02034 = 0.03903 0.00519 0.00295 -0.00524 AFIX 23 H10C 2 -0.087266 0.810200 0.232514 11.00000 -1.20000 H10D 2 -0.141341 0.813528 0.222891 11.00000 -1.20000 AFIX 0 C102 1 -0.119354 0.912679 0.273524 11.00000 0.02778 0.03963 = 0.03515 0.00681 0.00439 -0.00127 AFIX 23 H10E 2 -0.147152 0.951746 0.270415 11.00000 -1.20000 H10F 2 -0.122077 0.873415 0.304025 11.00000 -1.20000 AFIX 0 C103 1 -0.083931 1.046788 0.310796 11.00000 0.03255 0.05491 = 0.02430 -0.01258 -0.00339 0.00888 AFIX 23 H10G 2 -0.053113 1.066463 0.322127 11.00000 -1.20000 H10H 2 -0.101272 1.026451 0.340755 11.00000 -1.20000 AFIX 0 C104 1 -0.107770 1.127932 0.286887 11.00000 0.03074 0.04315 = 0.04260 -0.01630 0.00599 -0.00066 AFIX 23 H10I 2 -0.139631 1.111025 0.278067 11.00000 -1.20000 H10J 2 -0.108401 1.181742 0.310275 11.00000 -1.20000 AFIX 0 LI2 3 -0.053996 1.019771 0.199731 11.00000 0.02927 0.02872 = 0.03854 0.00267 0.00405 -0.00039 PART 2 C76A 1 0.528640 1.351812 -0.016017 10.35000 0.05077 0.07312 = 0.03897 -0.00177 0.01156 0.01035 AFIX 23 H76C 2 0.498041 1.376915 -0.007786 10.35000 -1.20000 H76D 2 0.530852 1.346475 -0.053059 10.35000 -1.20000 AFIX 0 C75A 1 0.565721 1.418899 0.003575 10.35000 0.04231 0.06251 = 0.03273 0.00429 0.00464 0.02352 AFIX 23 H75C 2 0.596305 1.396399 -0.006635 10.35000 -1.20000 H75D 2 0.561007 1.481937 -0.010875 10.35000 -1.20000 AFIX 0 C78A 1 0.568522 1.133339 0.028950 10.35000 0.05251 0.07549 = 0.06664 -0.00745 0.03493 0.01163 AFIX 23 H78C 2 0.538987 1.099835 0.031081 10.35000 -1.20000 H78D 2 0.591418 1.085580 0.019536 10.35000 -1.20000 AFIX 0 C77A 1 0.563900 1.195927 -0.017776 10.35000 0.04257 0.09463 = 0.04669 -0.02588 0.02707 0.01010 AFIX 23 H77C 2 0.593284 1.224121 -0.028155 10.35000 -1.20000 H77D 2 0.549241 1.163694 -0.046589 10.35000 -1.20000 AFIX 0 C73A 1 0.627470 1.390323 0.098497 10.35000 0.04971 0.03606 = 0.07110 -0.01762 0.00069 -0.01595 AFIX 23 H73C 2 0.638596 1.363439 0.066498 10.35000 -1.20000 H73D 2 0.654457 1.413825 0.117213 10.35000 -1.20000 AFIX 0 C79A 1 0.627493 1.174916 0.075327 10.35000 0.03605 0.05697 = 0.04561 0.00223 0.01110 0.00611 AFIX 23 H79C 2 0.635318 1.215784 0.046581 10.35000 -1.20000 H79D 2 0.646322 1.117442 0.075150 10.35000 -1.20000 AFIX 0 C74A 1 0.596342 1.473830 0.086047 10.35000 0.06234 0.03697 = 0.07550 -0.01356 0.00815 -0.02420 AFIX 23 H74C 2 0.583135 1.502649 0.116557 10.35000 -1.20000 H74D 2 0.612124 1.521941 0.065774 10.35000 -1.20000 AFIX 0 C80A 1 0.627456 1.225813 0.126248 10.35000 0.02355 0.05576 = 0.04311 0.00664 -0.00133 0.00139 AFIX 23 H80C 2 0.611325 1.185885 0.150857 10.35000 -1.20000 H80D 2 0.659530 1.231732 0.137868 10.35000 -1.20000 AFIX 0 C88A 1 0.497764 1.366347 0.208783 10.35000 0.04269 0.07172 = 0.06525 -0.00793 0.00981 0.00490 AFIX 23 H88C 2 0.464789 1.352285 0.205011 10.35000 -1.20000 H88D 2 0.503512 1.409543 0.237207 10.35000 -1.20000 AFIX 0 C87A 1 0.528506 1.280879 0.208233 10.35000 0.03367 0.07402 = 0.04739 0.02658 0.01902 0.02573 AFIX 23 H87C 2 0.560125 1.305426 0.207091 10.35000 -1.20000 H87D 2 0.525043 1.251713 0.241771 10.35000 -1.20000 AFIX 0 C82A 1 0.446752 1.450190 0.111998 10.35000 0.04151 0.06215 = 0.05393 0.00254 0.01810 0.01083 AFIX 23 H82C 2 0.422380 1.422874 0.133116 10.35000 -1.20000 H82D 2 0.435680 1.507862 0.095375 10.35000 -1.20000 AFIX 0 C81A 1 0.491273 1.464398 0.140459 10.35000 0.05110 0.06934 = 0.06027 -0.02978 0.01827 -0.00927 AFIX 23 H81C 2 0.511256 1.499939 0.117384 10.35000 -1.20000 H81D 2 0.483891 1.507435 0.168422 10.35000 -1.20000 AFIX 0 C84A 1 0.430712 1.231490 0.078778 10.35000 0.02727 0.05270 = 0.06862 0.01016 0.02041 -0.01735 AFIX 23 H84C 2 0.415563 1.246277 0.111037 10.35000 -1.20000 H84D 2 0.411260 1.186778 0.059985 10.35000 -1.20000 AFIX 0 C83A 1 0.437388 1.319935 0.048231 10.35000 0.04078 0.05883 = 0.06942 0.00691 0.00923 -0.01584 AFIX 23 H83C 2 0.452111 1.304827 0.015775 10.35000 -1.20000 H83D 2 0.407433 1.349417 0.041116 10.35000 -1.20000 AFIX 0 C86A 1 0.486562 1.146620 0.174534 10.35000 0.02981 0.07691 = 0.05318 0.01942 0.01906 0.00025 AFIX 23 H86C 2 0.458726 1.183477 0.181792 10.35000 -1.20000 H86D 2 0.489506 1.094585 0.198873 10.35000 -1.20000 AFIX 0 C85A 1 0.488319 1.113613 0.120387 10.35000 0.03822 0.06048 = 0.05322 0.00986 0.02104 -0.01080 AFIX 23 H85C 2 0.519573 1.092189 0.112123 10.35000 -1.20000 H85D 2 0.466975 1.060721 0.115339 10.35000 -1.20000 AFIX 0 HKLF 4 REM RF729 in P2(1)/c REM R1 = 0.0576 for 15488 Fo > 4sig(Fo) and 0.1064 for all 24221 data REM 1315 parameters refined using 626 restraints END WGHT 0.0529 61.4305 REM Highest difference peak 3.120, deepest hole -1.291, 1-sigma level 0.178 Q1 1 0.2548 0.9069 0.0613 11.00000 0.05 3.12 Q2 1 0.1784 0.9377 0.1223 11.00000 0.05 2.69 Q3 1 0.3220 1.0039 0.1016 11.00000 0.05 1.81 Q4 1 0.2483 0.8898 0.1900 11.00000 0.05 1.47 Q5 1 0.2940 1.1432 0.1173 11.00000 0.05 1.46 Q6 1 0.3414 0.9368 0.1669 11.00000 0.05 1.37 Q7 1 0.3368 0.9346 0.2008 11.00000 0.05 1.31 Q8 1 0.2175 1.1273 0.1215 11.00000 0.05 1.30 REM The information below was added by Olex2. REM REM R1 = 0.0576 for 15488 Fo > 4sig(Fo) and 0.1064 for all 104242 data REM n/a parameters refined using n/a restraints REM Highest difference peak 3.12, deepest hole -1.29 REM Mean Shift 0, Max Shift 0.002. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.1064 REM R1_gt = 0.0576 REM wR_ref = 0.1386 REM GOOF = 1.015 REM Shift_max = 0.002 REM Shift_mean = 0 REM Reflections_all = 104242 REM Reflections_gt = 15488 REM Parameters = n/a REM Hole = -1.29 REM Peak = 3.12 REM Flack = n/a ; _cod_data_source_file c9cc07976a2.cif _cod_data_source_block rf729 _cod_original_cell_volume 11128.9(13) _cod_database_code 7125627 _shelxl_version_number 2014-3 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups 2. Restrained distances C80A-C79A \\sim C80-C79 \\sim C74-C73 \\sim C74A-C73A \\sim C76A-C75A \\sim C76-C75 \\sim C78A-C77A C78-C77 with sigma of 0.005 O1-C80A \\sim O1-C73A \\sim O2-C74A \\sim O2-C75A \\sim O3-C76A \\sim O3-C77A \\sim O4-C78A \\sim O4-C79A \\sim O1-C80 \\sim O1-C73 \\sim O2-C74 \\sim O2-C75 \\sim O3-C76 \\sim O3-C77 \\sim O4-C78 \\sim O4-C79 with sigma of 0.005 O5-C81A \\sim O5-C81 \\sim O5-C88A \\sim O5-C88 \\sim O8-C87A \\sim O8-C87 \\sim O8-C86A \\sim O8-C86 O7-C84 \\sim O7-C84A \\sim O7-C85 \\sim O7-C85A \\sim O6-C82 \\sim O6-C82A \\sim O6-C83 \\sim O6-C83A with sigma of 0.005 C84A-C83A \\sim C84-C83 \\sim C86A-C85A \\sim C86-C85 \\sim C88A-C87A \\sim C88-C87 \\sim C82A-C81A C82-C81 with sigma of 0.005 3. Uiso/Uaniso restraints and constraints C73 \\sim C74 \\sim C75 \\sim C76 \\sim C77 \\sim C78 \\sim C79 \\sim C80 \\sim C81 \\sim C82 \\sim C83 \\sim C84 \\sim C85 \\sim C86 \\sim C87 \\sim C88 \\sim C76A \\sim C75A \\sim C78A \\sim C77A \\sim C73A \\sim C79A \\sim C74A \\sim C80A \\sim C88A \\sim C87A \\sim C82A \\sim C81A \\sim C84A \\sim C83A \\sim C86A \\sim C85A: within 2A with sigma of 0.02 and sigma for terminal atoms of 0.01 Uanis(C82A) \\sim Ueq, Uanis(C82) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01 4. Others Fixed Sof: C73(0.65) H73A(0.65) H73B(0.65) C74(0.65) H74A(0.65) H74B(0.65) C75(0.65) H75A(0.65) H75B(0.65) C76(0.65) H76A(0.65) H76B(0.65) C77(0.65) H77A(0.65) H77B(0.65) C78(0.65) H78A(0.65) H78B(0.65) C79(0.65) H79A(0.65) H79B(0.65) C80(0.65) H80A(0.65) H80B(0.65) C81(0.65) H81A(0.65) H81B(0.65) C82(0.65) H82A(0.65) H82B(0.65) C83(0.65) H83A(0.65) H83B(0.65) C84(0.65) H84A(0.65) H84B(0.65) C85(0.65) H85A(0.65) H85B(0.65) C86(0.65) H86A(0.65) H86B(0.65) C87(0.65) H87A(0.65) H87B(0.65) C88(0.65) H88A(0.65) H88B(0.65) C76A(0.35) H76C(0.35) H76D(0.35) C75A(0.35) H75C(0.35) H75D(0.35) C78A(0.35) H78C(0.35) H78D(0.35) C77A(0.35) H77C(0.35) H77D(0.35) C73A(0.35) H73C(0.35) H73D(0.35) C79A(0.35) H79C(0.35) H79D(0.35) C74A(0.35) H74C(0.35) H74D(0.35) C80A(0.35) H80C(0.35) H80D(0.35) C88A(0.35) H88C(0.35) H88D(0.35) C87A(0.35) H87C(0.35) H87D(0.35) C82A(0.35) H82C(0.35) H82D(0.35) C81A(0.35) H81C(0.35) H81D(0.35) C84A(0.35) H84C(0.35) H84D(0.35) C83A(0.35) H83C(0.35) H83D(0.35) C86A(0.35) H86C(0.35) H86D(0.35) C85A(0.35) H85C(0.35) H85D(0.35) 5.a Secondary CH2 refined with riding coordinates: C73(H73A,H73B), C74(H74A,H74B), C75(H75A,H75B), C76(H76A,H76B), C77(H77A, H77B), C78(H78A,H78B), C79(H79A,H79B), C80(H80A,H80B), C81(H81A,H81B), C82(H82A,H82B), C83(H83A,H83B), C84(H84A,H84B), C85(H85A,H85B), C86(H86A,H86B), C87(H87A,H87B), C88(H88A,H88B), C89(H89A,H89B), C90(H90A,H90B), C91(H91A, H91B), C92(H92A,H92B), C93(H93A,H93B), C94(H94A,H94B), C95(H95A,H95B), C96(H96A,H96B), C97(H97A,H97B), C98(H98A,H98B), C99(H99A,H99B), C100(H10A, H10B), C101(H10C,H10D), C102(H10E,H10F), C103(H10G,H10H), C104(H10I,H10J), C76A(H76C,H76D), C75A(H75C,H75D), C78A(H78C,H78D), C77A(H77C,H77D), C73A(H73C, H73D), C79A(H79C,H79D), C74A(H74C,H74D), C80A(H80C,H80D), C88A(H88C,H88D), C87A(H87C,H87D), C82A(H82C,H82D), C81A(H81C,H81D), C84A(H84C,H84D), C83A(H83C, H83D), C86A(H86C,H86D), C85A(H85C,H85D) 5.b Aromatic/amide H refined with riding coordinates: C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), C38(H38), C39(H39), C40(H40), C41(H41), C42(H42), C44(H44), C45(H45), C46(H46), C47(H47), C48(H48), C50(H50), C51(H51), C52(H52), C53(H53), C54(H54), C56(H56), C57(H57), C58(H58), C59(H59), C60(H60), C62(H62), C63(H63), C64(H64), C65(H65), C66(H66), C68(H68), C69(H69), C70(H70), C71(H71), C72(H72) ; _shelx_fab_file ; -38 0 2 -2.0476 -0.4274 -38 0 4 -1.5690 0.4426 -38 0 6 2.9843 0.1057 -38 1 1 0.0013 -0.0317 -38 1 2 2.6425 0.2286 -38 1 3 -0.9471 -0.3222 -38 1 4 1.4336 0.0711 -38 1 5 2.2700 -0.2442 -38 1 6 4.2042 0.1891 -38 2 1 4.0821 0.2444 -38 2 2 -2.5756 -0.2856 -38 2 3 2.2980 0.1225 -38 2 4 -0.8689 0.0579 -38 2 5 1.6614 -0.0161 -38 3 1 -1.1535 -0.6804 -38 3 2 -5.5596 -0.2751 -38 3 3 -0.4521 -0.1603 -38 3 4 -5.6491 0.0248 -37 0 2 2.5271 -0.1409 -37 0 4 -0.9390 0.2293 -37 0 6 -3.3856 0.0838 -37 0 8 5.7710 -0.3529 -37 0 10 5.2531 -0.5139 -37 1 1 3.1872 0.9060 -37 1 2 -0.8850 -0.1839 -37 1 3 5.3121 0.0465 -37 1 4 1.3389 -0.1285 -37 1 5 2.0119 -0.2374 -37 1 6 -0.9766 0.0432 -37 1 7 3.6090 0.0702 -37 1 8 0.7338 0.1852 -37 1 9 6.8634 -0.1545 -37 1 10 4.5004 0.0281 -37 2 1 -0.2338 0.1128 -37 2 2 0.0593 0.0806 -37 2 3 2.3077 0.1017 -37 2 4 -3.4730 -0.0740 -37 2 5 -1.1835 -0.0863 -37 2 6 -6.8191 -0.0607 -37 2 7 -5.6503 0.0734 -37 2 8 -6.9493 0.0849 -37 2 9 5.4823 0.1014 -37 3 1 0.8453 0.1908 -37 3 2 -5.3193 -0.0168 -37 3 3 -0.5171 0.3208 -37 3 4 -3.6637 0.0134 -37 3 5 1.0742 0.2598 -37 3 6 1.0217 -0.0765 -37 3 7 -3.0874 0.1350 -37 3 8 2.2671 -0.1770 -37 4 1 5.3101 0.0158 -37 4 2 -2.7423 0.6808 -37 4 3 7.9711 0.2095 -37 4 4 -0.5399 0.1247 -37 4 5 -0.2800 -0.2492 -37 4 6 -4.0566 0.1051 -37 4 7 -4.3850 -0.3976 -37 5 1 3.7983 0.3439 -37 5 2 -7.7879 0.4627 -37 5 3 0.0974 0.5619 -37 5 4 -10.4889 0.8533 -36 0 2 -6.4356 -0.8008 -36 0 4 -3.4666 0.1654 -36 0 6 -0.3227 0.1143 -36 0 8 -12.0350 -0.1844 -36 0 10 -8.8833 0.2929 -36 0 12 -1.7192 0.4635 -36 1 1 -0.3240 0.3519 -36 1 2 -0.7767 0.1280 -36 1 3 1.2763 0.4096 -36 1 4 -0.0550 0.0010 -36 1 5 5.6151 -0.0526 -36 1 6 5.6301 0.2046 -36 1 7 1.5969 0.1856 -36 1 8 2.0296 0.0555 -36 1 9 -0.5373 0.2405 -36 1 10 -7.5759 0.1076 -36 1 11 2.5674 0.4561 -36 1 12 -3.1697 0.1297 -36 2 1 3.4780 -0.2668 -36 2 2 -3.5309 -0.2844 -36 2 3 3.3918 0.1710 -36 2 4 -4.8888 -0.1015 -36 2 5 3.0346 0.1864 -36 2 6 -2.7505 -0.0467 -36 2 7 -2.9826 0.0949 -36 2 8 -0.7996 0.0124 -36 2 9 -7.5607 -0.0518 -36 2 10 -3.3397 0.1025 -36 2 11 0.0081 -0.1721 -36 2 12 -4.6918 0.5059 -36 3 1 -0.2061 -0.4438 -36 3 2 -6.9867 -0.3865 -36 3 3 2.4940 -0.0915 -36 3 4 -8.1368 -0.0405 -36 3 5 7.7968 0.2612 -36 3 6 0.5612 0.1142 -36 3 7 15.5380 -0.0027 -36 3 8 1.4447 0.0879 -36 3 9 4.1510 -0.1243 -36 3 10 -2.8517 -0.1254 -36 3 11 -2.9503 0.2408 -36 4 1 1.0395 0.0117 -36 4 2 -0.6993 -0.2017 -36 4 3 7.1636 -0.3909 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34 1 1 -1.3487 0.2988 34 1 2 0.9286 -0.2107 34 1 3 -0.4778 0.1966 34 1 4 4.3564 -0.0267 34 1 5 1.1037 0.0011 34 1 6 3.5809 0.0804 34 1 7 -5.6513 0.2764 34 1 8 -1.4196 0.0521 34 1 9 2.0061 -0.1628 34 1 10 1.4920 0.2484 34 1 11 6.2804 -0.2291 34 1 12 5.0724 -0.3614 34 1 13 1.7421 0.3561 34 1 14 -4.0453 0.0367 34 1 15 -3.2562 -0.4121 34 1 16 -7.5307 0.4078 34 2 0 -0.4189 0.0650 34 2 1 1.0418 -0.0842 34 2 2 -9.2845 0.1281 34 2 3 2.0939 0.0800 34 2 4 -5.8626 -0.0045 34 2 5 5.5299 0.1989 34 2 6 0.5096 -0.0957 34 2 7 1.8935 0.0388 34 2 8 -7.7770 -0.2208 34 2 9 -0.4236 0.2233 34 2 10 3.2073 -0.1436 34 2 11 -2.6905 -0.2195 34 2 12 4.8874 0.5366 34 2 13 -1.3001 -0.1041 34 2 14 2.6879 -0.2981 34 2 15 4.6876 0.3291 34 2 16 -1.4062 -0.4674 34 3 0 4.8599 0.1683 34 3 1 0.4629 0.0803 34 3 2 0.3615 -0.0762 34 3 3 -5.2661 0.1984 34 3 4 -0.5611 -0.0679 34 3 5 0.6119 0.1482 34 3 6 2.9305 -0.0511 34 3 7 2.7193 -0.0095 34 3 8 -0.9252 0.1789 34 3 9 4.4508 -0.1223 34 3 10 -1.5068 -0.0688 34 3 11 7.3810 0.1027 34 3 12 3.1223 -0.1439 34 3 13 0.9707 0.1655 34 3 14 0.6882 0.3101 34 3 15 -1.0460 0.1796 34 4 0 0.8494 -0.0207 34 4 1 2.8699 0.0337 34 4 2 -2.0519 0.0204 34 4 3 3.7489 -0.0831 34 4 4 -7.7935 0.1365 34 4 5 -0.3034 -0.2039 34 4 6 2.4929 -0.0072 34 4 7 -0.6671 0.1887 34 4 8 4.4477 0.0041 34 4 9 -6.9708 0.0340 34 4 10 5.8033 0.0422 34 4 11 -6.3292 -0.1875 34 4 12 2.7498 -0.2177 34 4 13 -0.6307 0.2792 34 4 14 3.8631 -0.1873 34 4 15 3.6663 0.4366 34 5 0 -8.4997 0.2307 34 5 1 3.6222 -0.0112 34 5 2 2.8219 -0.2625 34 5 3 5.3991 0.1056 34 5 4 11.5184 -0.0730 34 5 5 5.1298 -0.2113 34 5 6 0.4256 0.3504 34 5 7 -10.1857 -0.3965 34 5 8 -1.3812 -0.0315 34 5 9 -6.7903 -0.1220 34 5 10 -4.4164 -0.1047 34 5 11 2.7053 -0.3031 34 5 12 0.5718 0.1460 34 5 13 -2.7645 -0.3386 34 6 0 -4.9920 0.1656 34 6 1 2.2381 -0.2266 34 6 2 -17.9201 0.7028 34 6 3 -3.9657 -0.3897 34 6 4 -3.8024 0.0365 34 6 5 3.4924 0.1900 34 6 6 18.6350 -0.4298 34 6 7 6.2331 0.1205 34 6 8 16.0750 -0.0406 34 6 9 0.2424 -0.3658 34 6 10 9.4059 -0.0825 34 6 11 -3.4723 -0.1524 34 6 12 -5.2675 0.0521 34 7 0 -10.2076 0.0439 34 7 1 4.9295 0.1217 34 7 2 -7.8110 -0.0530 34 7 3 -5.8526 -0.1564 34 7 4 -7.5334 0.1478 34 7 5 -0.9073 -0.3034 34 8 0 2.5782 0.8269 34 8 1 2.8837 0.0568 34 8 2 2.3220 0.3282 34 8 3 2.0860 0.5168 34 8 4 -7.3211 -0.4805 34 8 5 -1.1196 0.5155 34 8 6 -4.8636 0.0690 34 8 7 -5.4962 -0.1380 34 9 0 -3.4609 -0.0649 34 9 1 -3.0811 -0.0098 35 0 0 2.7932 -0.1397 35 0 2 4.6829 -0.3122 35 0 4 0.0406 -0.1144 35 0 6 3.2074 -0.3324 35 0 8 2.2954 -0.1655 35 0 10 -7.4583 0.1714 35 0 12 -7.0476 -0.3614 35 0 14 1.4096 -0.2721 35 1 0 0.2855 0.1478 35 1 1 3.0395 -0.0144 35 1 2 1.4604 -0.0515 35 1 3 6.5830 -0.0482 35 1 4 -0.3889 -0.0214 35 1 5 -0.0080 -0.2770 35 1 6 2.8491 0.0482 35 1 7 3.6626 -0.2798 35 1 8 1.7098 -0.2317 35 1 9 1.0351 0.5876 35 1 10 1.5391 -0.6147 35 1 11 0.8678 -0.0467 35 1 12 2.6239 0.2452 35 1 13 4.0565 -0.6235 35 1 14 2.0358 0.0099 35 2 0 1.9220 0.2022 35 2 1 1.0995 -0.0564 35 2 2 1.7565 0.0581 35 2 3 1.6017 0.1439 35 2 4 0.4788 -0.0431 35 2 5 -3.4075 0.2285 35 2 6 -1.0049 -0.1331 35 2 7 -1.7449 -0.0929 35 2 8 -1.9466 0.1762 35 2 9 2.1498 -0.5831 35 2 10 -11.3722 0.3387 35 2 11 -0.4956 0.2541 35 2 12 -3.2700 -0.2866 35 2 13 -0.0475 -0.0090 35 2 14 -1.6545 0.3711 35 3 0 -1.4548 0.0750 35 3 1 1.7130 -0.0300 35 3 2 -3.0779 0.2678 35 3 3 11.3458 -0.0850 35 3 4 -2.4672 0.0935 35 3 5 3.9742 -0.0414 35 3 6 -0.7579 -0.1174 35 3 7 4.6267 0.3438 35 3 8 6.1742 -0.3123 35 3 9 -0.4680 0.3488 35 3 10 3.4476 0.3328 35 3 11 -5.6050 -0.1544 35 3 12 -1.2035 0.2083 35 3 13 -2.2636 0.1919 35 4 0 -1.5436 0.1427 35 4 1 -1.8210 0.1498 35 4 2 -1.9558 -0.2133 35 4 3 -7.5321 0.2952 35 4 4 -3.3860 0.0526 35 4 5 -2.5109 -0.1494 35 4 6 -4.9862 0.4153 35 4 7 1.3949 -0.3809 35 4 8 3.8934 0.2835 35 4 9 2.5182 0.2237 35 4 10 1.7086 0.0700 35 4 11 -5.9954 0.2307 35 4 12 -1.8597 0.2067 35 5 0 -1.9005 0.2386 35 5 1 6.3881 -0.1822 35 5 2 -0.4995 0.1799 35 5 3 12.0656 -0.3242 35 5 4 -1.1529 0.2389 35 5 5 -3.4669 0.1422 35 5 6 -1.2468 0.0669 35 5 7 -10.3345 0.0134 35 5 8 -4.4534 0.1271 35 5 9 -6.9073 -0.1344 35 5 10 7.2250 0.1018 35 5 11 0.5048 0.1515 35 6 0 0.3102 -0.3699 35 6 1 7.1473 -0.0171 35 6 2 -0.9180 -0.1389 35 6 3 -3.1958 0.0234 35 6 4 -9.0344 -0.0470 35 6 5 -0.5814 -0.2938 35 6 6 0.6680 0.0880 35 6 7 -0.0996 -0.2181 35 6 9 1.5414 -0.0485 35 6 10 -7.1927 0.2278 35 7 0 -7.4049 0.2009 35 8 0 -3.3597 -0.2755 35 8 1 2.4530 0.1437 36 0 0 -4.6898 0.4971 36 0 2 -4.7456 -0.4873 36 0 4 -1.9335 0.1627 36 0 6 -3.0731 0.4390 36 0 8 -1.3029 -0.2169 36 0 10 4.4780 -0.5354 36 0 12 -4.0959 0.0393 36 1 0 0.8266 0.2457 36 1 1 0.2809 -0.1657 36 1 2 -0.9592 -0.0173 36 1 3 -0.8997 -0.0300 36 1 4 2.5829 0.0218 36 1 5 -1.2776 0.2470 36 1 6 1.5546 0.2069 36 1 7 -5.7774 0.2069 36 1 8 -3.0829 0.4056 36 1 9 2.2028 -0.6438 36 1 10 -3.4994 0.4049 36 1 11 6.4671 0.0735 36 1 12 5.2163 -0.4830 36 2 0 -0.8352 -0.0465 36 2 1 -1.5049 -0.1296 36 2 2 -8.9608 0.3017 36 2 3 5.0117 -0.0697 36 2 4 -4.3579 0.2486 36 2 5 5.0840 0.1040 36 2 6 1.4146 0.1763 36 2 7 -1.3690 0.3984 36 2 8 -1.6923 -0.4539 36 2 9 -3.4685 0.4039 36 2 10 -1.3464 -0.0803 36 2 11 -3.3612 -0.4504 36 2 12 -2.5280 0.8412 36 3 0 2.4748 0.1664 36 3 1 -2.3205 0.0481 36 3 2 0.3112 -0.0931 36 3 3 -5.9695 0.2498 36 3 4 -3.6209 -0.0316 36 3 5 4.8206 0.1614 36 3 6 -2.2001 0.1964 36 3 7 5.4631 -0.1243 36 3 8 -1.8587 0.5308 36 3 9 10.3155 -0.1346 36 3 10 4.0050 -0.1548 36 3 11 7.6154 0.2190 36 4 0 0.8708 0.0049 36 4 1 5.2170 -0.2565 36 4 2 -1.5196 0.0535 36 4 3 2.2728 -0.0724 36 4 4 -4.8527 0.0888 36 4 5 -5.3384 0.0103 36 4 6 -1.8769 0.0280 36 4 7 -4.1649 0.3528 36 4 8 -3.0658 0.0638 36 4 9 -5.8945 0.0479 36 4 10 0.9506 0.1166 36 5 0 -5.8681 0.1180 36 5 1 -0.0094 0.2219 36 5 2 5.6004 -0.2202 36 5 3 8.9497 0.1193 36 5 4 10.2651 -0.1295 36 5 5 12.6456 -0.2744 36 5 6 -0.2550 0.4885 36 5 7 -3.3839 -0.2826 36 5 8 -1.5830 0.1281 36 6 0 -5.3795 -0.2038 36 6 1 -0.1372 -0.7087 36 6 2 -14.8793 0.7271 36 6 3 -5.9370 -0.4325 36 6 4 -2.2406 -0.1779 36 6 5 0.5017 0.2630 36 6 6 7.2919 -0.7612 37 0 0 -1.6357 0.4223 37 0 2 -2.0766 -0.0212 37 0 4 2.5776 -0.3725 37 0 6 2.9669 -0.1265 37 0 8 -0.2230 0.1014 37 0 10 -4.4476 0.2100 37 1 0 4.5029 -0.1563 37 1 1 2.5266 0.0243 37 1 2 0.3051 -0.0073 37 1 3 4.4784 -0.2290 37 1 4 -2.8689 -0.1819 37 1 5 0.6802 -0.7595 37 1 6 3.5971 0.0454 37 1 7 1.0908 -0.2869 37 1 8 1.7259 -0.4614 37 1 9 -2.6490 0.7578 37 1 10 -2.2573 -0.5916 37 2 0 0.0376 0.1394 37 2 1 -1.0013 -0.0800 37 2 2 4.1041 0.0532 37 2 3 -1.4365 0.1048 37 2 4 -1.6442 -0.1730 37 2 5 1.5860 0.1411 37 2 6 -0.0057 -0.3116 37 2 7 3.7523 -0.4874 37 2 8 1.1797 0.3323 37 2 9 5.7664 -0.6901 37 3 0 1.7181 -0.0137 37 3 1 3.8344 -0.0372 37 3 2 -2.3638 0.1527 37 3 3 6.6662 -0.0776 37 3 4 -0.5639 0.0347 37 3 5 -1.3013 -0.0854 37 3 6 -2.5610 -0.3859 37 3 7 1.5710 0.3965 37 3 8 1.4687 -0.4930 37 4 0 -0.9958 0.2368 37 4 1 -3.6227 0.2803 37 4 2 2.3731 -0.3974 37 4 3 -1.8301 0.2784 37 4 4 -1.1818 -0.1566 37 4 5 3.5600 -0.1907 37 4 6 -2.4646 0.3157 37 4 7 3.5153 -0.5828 37 5 0 -2.6009 0.5648 37 5 1 3.2158 -0.1288 37 5 2 -4.1095 0.5267 37 5 3 1.3294 -0.1763 37 5 4 2.7369 0.1060 38 0 0 0.3571 0.1359 38 0 2 -2.9568 -0.5451 38 0 4 -2.8309 0.2106 38 0 6 0.1272 0.5340 38 1 0 0.6505 0.0323 38 1 1 2.6468 -0.4025 38 1 2 4.0023 0.0249 38 1 3 -1.7790 0.2533 38 1 4 -0.3292 -0.0578 38 1 5 -2.2906 0.5109 38 1 6 -1.9399 0.1605 38 2 0 -0.9957 -0.4139 38 2 1 -1.1890 -0.0148 38 2 2 -4.4327 0.0975 38 2 3 3.9358 -0.0736 38 2 4 0.4648 0.3624 38 2 5 1.2533 0.2416 38 3 0 2.4307 0.0705 38 3 1 -5.0677 0.3034 38 3 2 1.5659 -0.2267 38 3 3 -4.1936 0.4131 0 0 0 0.0 0.0 ; _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Sn1 Sn 0.34182(2) 1.00552(4) 0.08215(2) 0.01780(12) Uani 1 1 d . . . . . Sn2 Sn 0.28592(2) 1.16624(4) 0.09403(2) 0.01783(11) Uani 1 1 d . . . . . Sn3 Sn 0.31752(2) 0.93918(4) 0.17965(2) 0.01659(11) Uani 1 1 d . . . . . Sn4 Sn 0.26969(2) 0.90723(4) 0.03379(2) 0.01871(12) Uani 1 1 d . . . . . Sn5 Sn 0.20041(2) 1.15303(4) 0.14301(2) 0.01838(12) Uani 1 1 d . . . . . Sn6 Sn 0.22622(2) 0.90097(4) 0.20423(2) 0.01670(11) Uani 1 1 d . . . . . Sn7 Sn 0.17797(2) 0.93003(4) 0.05910(2) 0.02012(12) Uani 1 1 d . . . . . Sn8 Sn 0.15074(2) 0.98549(4) 0.15569(2) 0.01835(12) Uani 1 1 d . . . . . C1 C 0.2819(2) 1.2459(5) 0.0234(2) 0.0194(16) Uani 1 1 d . . . . . C2 C 0.2435(3) 1.2948(6) 0.0070(3) 0.0282(18) Uani 1 1 d . . . . . H2 H 0.2159 1.2901 0.0255 0.034 Uiso 1 1 calc R . . . . C3 C 0.2445(3) 1.3500(6) -0.0357(3) 0.0311(19) Uani 1 1 d . . . . . H3 H 0.2177 1.3823 -0.0462 0.037 Uiso 1 1 calc R . . . . C4 C 0.2838(3) 1.3584(6) -0.0630(3) 0.035(2) Uani 1 1 d . . . . . H4 H 0.2845 1.3969 -0.0921 0.042 Uiso 1 1 calc R . . . . C5 C 0.3225(3) 1.3108(6) -0.0481(3) 0.030(2) Uani 1 1 d . . . . . H5 H 0.3498 1.3163 -0.0670 0.036 Uiso 1 1 calc R . . . . C6 C 0.3215(3) 1.2547(6) -0.0056(3) 0.0285(18) Uani 1 1 d . . . . . H6 H 0.3483 1.2216 0.0040 0.034 Uiso 1 1 calc R . . . . C7 C 0.3211(2) 1.2710(5) 0.1390(2) 0.0189(15) Uani 1 1 d . . . . . C8 C 0.3142(2) 1.3678(6) 0.1318(2) 0.0225(17) Uani 1 1 d . . . . . H8 H 0.2966 1.3883 0.1038 0.027 Uiso 1 1 calc R . . . . C9 C 0.3321(2) 1.4331(5) 0.1643(3) 0.0248(17) Uani 1 1 d . . . . . H9 H 0.3270 1.4976 0.1581 0.030 Uiso 1 1 calc R . . . . C10 C 0.3577(3) 1.4057(6) 0.2062(3) 0.0290(18) Uani 1 1 d . . . . . H10 H 0.3695 1.4507 0.2290 0.035 Uiso 1 1 calc R . . . . C11 C 0.3653(2) 1.3119(6) 0.2136(3) 0.0261(17) Uani 1 1 d . . . . . H11 H 0.3830 1.2923 0.2417 0.031 Uiso 1 1 calc R . . . . C12 C 0.3477(2) 1.2458(5) 0.1812(2) 0.0216(16) Uani 1 1 d . . . . . H12 H 0.3538 1.1816 0.1874 0.026 Uiso 1 1 calc R . . . . C13 C 0.3485(2) 1.0227(5) 0.2404(2) 0.0180(15) Uani 1 1 d . . . . . C14 C 0.3238(2) 1.0767(5) 0.2729(2) 0.0218(16) Uani 1 1 d . . . . . H14 H 0.2914 1.0766 0.2704 0.026 Uiso 1 1 calc R . . . . C15 C 0.3447(3) 1.1313(6) 0.3091(2) 0.0266(18) Uani 1 1 d . . . . . H15 H 0.3268 1.1677 0.3315 0.032 Uiso 1 1 calc R . . . . C16 C 0.3916(3) 1.1325(6) 0.3125(3) 0.0306(19) Uani 1 1 d . . . . . H16 H 0.4063 1.1699 0.3373 0.037 Uiso 1 1 calc R . . . . C17 C 0.4171(3) 1.0804(6) 0.2804(3) 0.0263(18) Uani 1 1 d . . . . . H17 H 0.4495 1.0814 0.2828 0.032 Uiso 1 1 calc R . . . . C18 C 0.3957(2) 1.0256(5) 0.2439(3) 0.0219(16) Uani 1 1 d . . . . . H18 H 0.4137 0.9898 0.2213 0.026 Uiso 1 1 calc R . . . . C19 C 0.3558(2) 0.8089(5) 0.1919(2) 0.0212(16) Uani 1 1 d . . . . . C20 C 0.3944(3) 0.7890(6) 0.1635(3) 0.0287(19) Uani 1 1 d . . . . . H20 H 0.4045 0.8317 0.1386 0.034 Uiso 1 1 calc R . . . . C21 C 0.4183(3) 0.7057(6) 0.1719(3) 0.035(2) Uani 1 1 d . . . . . H21 H 0.4445 0.6920 0.1523 0.042 Uiso 1 1 calc R . . . . C22 C 0.4042(3) 0.6433(6) 0.2082(3) 0.0321(19) Uani 1 1 d . . . . . H22 H 0.4205 0.5866 0.2134 0.038 Uiso 1 1 calc R . . . . C23 C 0.3665(3) 0.6635(6) 0.2370(3) 0.0326(19) Uani 1 1 d . . . . . H23 H 0.3567 0.6212 0.2622 0.039 Uiso 1 1 calc R . . . . C24 C 0.3429(2) 0.7461(5) 0.2287(3) 0.0240(17) Uani 1 1 d . . . . . H24 H 0.3171 0.7599 0.2489 0.029 Uiso 1 1 calc R . . . . C25 C 0.2736(2) 0.9396(6) -0.0464(3) 0.0224(17) Uani 1 1 d . . . . . C26 C 0.2612(2) 0.8758(6) -0.0839(3) 0.0229(17) Uani 1 1 d . . . . . H26 H 0.2492 0.8165 -0.0748 0.027 Uiso 1 1 calc R . . . . C27 C 0.2663(3) 0.8984(6) -0.1343(3) 0.0311(19) Uani 1 1 d . . . . . H27 H 0.2581 0.8540 -0.1593 0.037 Uiso 1 1 calc R . . . . C28 C 0.2833(3) 0.9849(7) -0.1488(3) 0.036(2) Uani 1 1 d . . . . . H28 H 0.2872 0.9994 -0.1834 0.044 Uiso 1 1 calc R . . . . C29 C 0.2945(3) 1.0497(6) -0.1121(3) 0.034(2) Uani 1 1 d . . . . . H29 H 0.3053 1.1097 -0.1215 0.041 Uiso 1 1 calc R . . . . C30 C 0.2900(3) 1.0271(6) -0.0619(3) 0.0257(17) Uani 1 1 d . . . . . H30 H 0.2981 1.0721 -0.0371 0.031 Uiso 1 1 calc R . . . . C31 C 0.2817(2) 0.7573(5) 0.0343(2) 0.0195(15) Uani 1 1 d . . . . . C32 C 0.3181(3) 0.7209(6) 0.0616(3) 0.0309(19) Uani 1 1 d . . . . . H32 H 0.3372 0.7622 0.0801 0.037 Uiso 1 1 calc R . . . . C33 C 0.3275(3) 0.6247(6) 0.0627(3) 0.035(2) Uani 1 1 d . . . . . H33 H 0.3525 0.6015 0.0819 0.042 Uiso 1 1 calc R . . . . C34 C 0.3000(3) 0.5643(6) 0.0357(3) 0.035(2) Uani 1 1 d . . . . . H34 H 0.3065 0.4993 0.0354 0.042 Uiso 1 1 calc R . . . . C35 C 0.2633(3) 0.5985(6) 0.0091(2) 0.0290(19) Uani 1 1 d . . . . . H35 H 0.2442 0.5572 -0.0094 0.035 Uiso 1 1 calc R . . . . C36 C 0.2544(3) 0.6937(5) 0.0094(3) 0.0261(17) Uani 1 1 d . . . . . H36 H 0.2283 0.7160 -0.0084 0.031 Uiso 1 1 calc R . . . . C37 C 0.1588(2) 1.2646(5) 0.1108(2) 0.0223(16) Uani 1 1 d . . . . . C38 C 0.1160(3) 1.2475(6) 0.0913(3) 0.0316(19) Uani 1 1 d . . . . . H38 H 0.1040 1.1859 0.0932 0.038 Uiso 1 1 calc R . . . . C39 C 0.0898(3) 1.3161(7) 0.0690(4) 0.052(3) Uani 1 1 d . . . . . H39 H 0.0601 1.3020 0.0567 0.062 Uiso 1 1 calc R . . . . C40 C 0.1068(4) 1.4048(7) 0.0649(4) 0.050(3) Uani 1 1 d . . . . . H40 H 0.0888 1.4525 0.0498 0.060 Uiso 1 1 calc R . . . . C41 C 0.1497(3) 1.4249(6) 0.0824(3) 0.043(2) Uani 1 1 d . . . . . H41 H 0.1619 1.4859 0.0784 0.052 Uiso 1 1 calc R . . . . C42 C 0.1755(3) 1.3555(6) 0.1060(3) 0.035(2) Uani 1 1 d . . . . . H42 H 0.2048 1.3705 0.1191 0.042 Uiso 1 1 calc R . . . . C43 C 0.2131(2) 1.2004(5) 0.2198(2) 0.0175(15) Uani 1 1 d . . . . . C44 C 0.2386(2) 1.2789(5) 0.2325(3) 0.0234(17) Uani 1 1 d . . . . . H44 H 0.2505 1.3174 0.2065 0.028 Uiso 1 1 calc R . . . . C45 C 0.2471(3) 1.3019(6) 0.2821(3) 0.0269(18) Uani 1 1 d . . . . . H45 H 0.2644 1.3564 0.2896 0.032 Uiso 1 1 calc R . . . . C46 C 0.2310(2) 1.2474(6) 0.3210(3) 0.0267(18) Uani 1 1 d . . . . . H46 H 0.2375 1.2635 0.3550 0.032 Uiso 1 1 calc R . . . . C47 C 0.2055(3) 1.1698(6) 0.3099(3) 0.0285(18) Uani 1 1 d . . . . . H47 H 0.1939 1.1319 0.3363 0.034 Uiso 1 1 calc R . . . . C48 C 0.1965(2) 1.1466(5) 0.2603(2) 0.0222(16) Uani 1 1 d . . . . . H48 H 0.1785 1.0927 0.2533 0.027 Uiso 1 1 calc R . . . . C49 C 0.2239(2) 0.7490(5) 0.1942(3) 0.0216(16) Uani 1 1 d . . . . . C50 C 0.2286(2) 0.6890(6) 0.2353(3) 0.0218(16) Uani 1 1 d . . . . . H50 H 0.2306 0.7144 0.2683 0.026 Uiso 1 1 calc R . . . . C51 C 0.2304(3) 0.5931(6) 0.2288(4) 0.037(2) Uani 1 1 d . . . . . H51 H 0.2338 0.5529 0.2570 0.045 Uiso 1 1 calc R . . . . C52 C 0.2273(2) 0.5565(6) 0.1809(3) 0.034(2) Uani 1 1 d . . . . . H52 H 0.2285 0.4908 0.1762 0.041 Uiso 1 1 calc R . . . . C53 C 0.2225(3) 0.6137(6) 0.1404(3) 0.038(2) Uani 1 1 d . . . . . H53 H 0.2202 0.5878 0.1076 0.046 Uiso 1 1 calc R . . . . C54 C 0.2210(3) 0.7101(6) 0.1471(3) 0.0277(18) Uani 1 1 d . . . . . H54 H 0.2180 0.7496 0.1185 0.033 Uiso 1 1 calc R . . . . C55 C 0.2154(2) 0.9060(5) 0.2859(2) 0.0207(16) Uani 1 1 d . . . . . C56 C 0.2498(2) 0.8929(5) 0.3211(2) 0.0227(17) Uani 1 1 d . . . . . H56 H 0.2806 0.8871 0.3101 0.027 Uiso 1 1 calc R . . . . C57 C 0.2401(3) 0.8883(6) 0.3723(2) 0.0274(18) Uani 1 1 d . . . . . H57 H 0.2641 0.8788 0.3959 0.033 Uiso 1 1 calc R . . . . C58 C 0.1957(3) 0.8974(6) 0.3887(3) 0.0295(19) Uani 1 1 d . . . . . H58 H 0.1891 0.8944 0.4237 0.035 Uiso 1 1 calc R . . . . C59 C 0.1605(3) 0.9108(6) 0.3542(3) 0.0272(18) Uani 1 1 d . . . . . H59 H 0.1298 0.9165 0.3652 0.033 Uiso 1 1 calc R . . . . C60 C 0.1709(2) 0.9158(5) 0.3034(3) 0.0234(17) Uani 1 1 d . . . . . H60 H 0.1469 0.9263 0.2799 0.028 Uiso 1 1 calc R . . . . C61 C 0.1462(3) 1.0350(6) 0.0118(2) 0.0255(18) Uani 1 1 d . . . . . C62 C 0.0989(3) 1.0336(7) 0.0099(3) 0.032(2) Uani 1 1 d . . . . . H62 H 0.0828 0.9841 0.0256 0.039 Uiso 1 1 calc R . . . . C63 C 0.0747(3) 1.1036(8) -0.0149(3) 0.050(3) Uani 1 1 d . . . . . H63 H 0.0423 1.1018 -0.0156 0.060 Uiso 1 1 calc R . . . . C64 C 0.0976(4) 1.1755(7) -0.0383(4) 0.053(3) Uani 1 1 d . . . . . H64 H 0.0811 1.2244 -0.0543 0.064 Uiso 1 1 calc R . . . . C65 C 0.1454(3) 1.1761(6) -0.0383(3) 0.045(2) Uani 1 1 d . . . . . H65 H 0.1616 1.2235 -0.0558 0.054 Uiso 1 1 calc R . . . . C66 C 0.1690(3) 1.1068(6) -0.0124(3) 0.034(2) Uani 1 1 d . . . . . H66 H 0.2015 1.1086 -0.0113 0.041 Uiso 1 1 calc R . . . . C67 C 0.1369(3) 0.8094(6) 0.0359(3) 0.0289(18) Uani 1 1 d . . . . . C68 C 0.1168(3) 0.7534(7) 0.0713(3) 0.050(3) Uani 1 1 d . . . . . H68 H 0.1225 0.7648 0.1060 0.060 Uiso 1 1 calc R . . . . C69 C 0.0883(4) 0.6806(9) 0.0575(4) 0.080(4) Uani 1 1 d . . . . . H69 H 0.0737 0.6441 0.0826 0.096 Uiso 1 1 calc R . . . . C70 C 0.0811(4) 0.6610(8) 0.0076(4) 0.076(4) Uani 1 1 d . . . . . H70 H 0.0626 0.6094 -0.0020 0.091 Uiso 1 1 calc R . . . . C71 C 0.1011(3) 0.7174(7) -0.0290(4) 0.053(3) Uani 1 1 d . . . . . H71 H 0.0960 0.7049 -0.0636 0.064 Uiso 1 1 calc R . . . . C72 C 0.1285(3) 0.7917(7) -0.0146(3) 0.039(2) Uani 1 1 d . . . . . H72 H 0.1417 0.8308 -0.0395 0.047 Uiso 1 1 calc R . . . . O1 O 0.60702(18) 1.3168(4) 0.1274(2) 0.0464(16) Uani 1 1 d D . . . . O2 O 0.5630(2) 1.4230(5) 0.0573(2) 0.0525(18) Uani 1 1 d D . . . . O3 O 0.5341(2) 1.2612(5) 0.0064(2) 0.0563(19) Uani 1 1 d D . . . . O4 O 0.57958(19) 1.1574(5) 0.0800(2) 0.0512(18) Uani 1 1 d D . . . . O5 O 0.52023(19) 1.3925(5) 0.1624(3) 0.065(2) Uani 1 1 d D . . . . O6 O 0.4661(2) 1.3836(5) 0.0769(3) 0.0558(19) Uani 1 1 d D . . . . O7 O 0.47545(18) 1.1911(4) 0.0881(2) 0.0420(15) Uani 1 1 d D . . . . O8 O 0.52731(19) 1.2040(5) 0.1724(2) 0.0523(19) Uani 1 1 d D . . . . C73 C 0.6211(5) 1.4123(6) 0.1224(4) 0.043(4) Uani 0.65 1 d D U P A 1 H73A H 0.6541 1.4194 0.1301 0.052 Uiso 0.65 1 calc R . P A 1 H73B H 0.6034 1.4535 0.1450 0.052 Uiso 0.65 1 calc R . P A 1 C74 C 0.6111(3) 1.4350(11) 0.0669(4) 0.043(3) Uani 0.65 1 d D U P A 1 H74A H 0.6201 1.5002 0.0595 0.051 Uiso 0.65 1 calc R . P A 1 H74B H 0.6289 1.3930 0.0449 0.051 Uiso 0.65 1 calc R . P A 1 C75 C 0.5521(6) 1.4196(12) 0.0048(3) 0.054(5) Uani 0.65 1 d D U P A 1 H75A H 0.5691 1.4695 -0.0129 0.064 Uiso 0.65 1 calc R . P A 1 H75B H 0.5190 1.4317 0.0003 0.064 Uiso 0.65 1 calc R . P A 1 C76 C 0.5639(5) 1.3248(9) -0.0189(5) 0.056(4) Uani 0.65 1 d D U P A 1 H76A H 0.5579 1.3251 -0.0556 0.067 Uiso 0.65 1 calc R . P A 1 H76B H 0.5964 1.3084 -0.0129 0.067 Uiso 0.65 1 calc R . P A 1 C77 C 0.5522(4) 1.1682(7) 0.0014(6) 0.059(4) Uani 0.65 1 d D U P A 1 H77A H 0.5579 1.1574 -0.0348 0.071 Uiso 0.65 1 calc R . P A 1 H77B H 0.5278 1.1242 0.0115 0.071 Uiso 0.65 1 calc R . P A 1 C78 C 0.5958(4) 1.1405(12) 0.0302(3) 0.048(3) Uani 0.65 1 d D U P A 1 H78A H 0.6040 1.0742 0.0248 0.058 Uiso 0.65 1 calc R . P A 1 H78B H 0.6221 1.1810 0.0215 0.058 Uiso 0.65 1 calc R . P A 1 C79 C 0.6172(3) 1.1547(9) 0.1151(4) 0.033(3) Uani 0.65 1 d D U P A 1 H79A H 0.6391 1.1059 0.1045 0.040 Uiso 0.65 1 calc R . P A 1 H79B H 0.6056 1.1373 0.1488 0.040 Uiso 0.65 1 calc R . P A 1 C80 C 0.6422(3) 1.2490(7) 0.1187(5) 0.029(3) Uani 0.65 1 d D U P A 1 H80A H 0.6645 1.2487 0.1468 0.035 Uiso 0.65 1 calc R . P A 1 H80B H 0.6586 1.2628 0.0871 0.035 Uiso 0.65 1 calc R . P A 1 C81 C 0.4756(3) 1.4339(11) 0.1693(5) 0.054(4) Uani 0.65 1 d D U P B 1 H81A H 0.4765 1.4898 0.1912 0.065 Uiso 0.65 1 calc R . P B 1 H81B H 0.4528 1.3886 0.1820 0.065 Uiso 0.65 1 calc R . P B 1 C82 C 0.4684(5) 1.4579(8) 0.1142(4) 0.048(4) Uani 0.65 1 d D U P B 1 H82A H 0.4396 1.4941 0.1117 0.058 Uiso 0.65 1 calc R . P B 1 H82B H 0.4935 1.5004 0.1042 0.058 Uiso 0.65 1 calc R . P B 1 C83 C 0.4249(3) 1.3288(9) 0.0841(6) 0.048(3) Uani 0.65 1 d D U P B 1 H83A H 0.3985 1.3570 0.0662 0.058 Uiso 0.65 1 calc R . P B 1 H83B H 0.4175 1.3224 0.1202 0.058 Uiso 0.65 1 calc R . P B 1 C84 C 0.4380(4) 1.2356(10) 0.0612(5) 0.048(4) Uani 0.65 1 d D U P B 1 H84A H 0.4111 1.1936 0.0616 0.057 Uiso 0.65 1 calc R . P B 1 H84B H 0.4470 1.2452 0.0257 0.057 Uiso 0.65 1 calc R . P B 1 C85 C 0.4601(4) 1.1379(9) 0.1313(4) 0.035(3) Uani 0.65 1 d D U P B 1 H85A H 0.4453 1.0790 0.1205 0.042 Uiso 0.65 1 calc R . P B 1 H85B H 0.4380 1.1746 0.1514 0.042 Uiso 0.65 1 calc R . P B 1 C86 C 0.5029(4) 1.1176(7) 0.1619(5) 0.047(4) Uani 0.65 1 d D U P B 1 H86A H 0.4944 1.0869 0.1939 0.056 Uiso 0.65 1 calc R . P B 1 H86B H 0.5229 1.0745 0.1429 0.056 Uiso 0.65 1 calc R . P B 1 C87 C 0.5092(5) 1.2470(9) 0.2176(4) 0.052(4) Uani 0.65 1 d D U P B 1 H87A H 0.5207 1.2169 0.2487 0.062 Uiso 0.65 1 calc R . P B 1 H87B H 0.4754 1.2484 0.2178 0.062 Uiso 0.65 1 calc R . P B 1 C88 C 0.5299(5) 1.3432(11) 0.2094(5) 0.058(4) Uani 0.65 1 d D U P B 1 H88A H 0.5197 1.3837 0.2373 0.069 Uiso 0.65 1 calc R . P B 1 H88B H 0.5635 1.3369 0.2124 0.069 Uiso 0.65 1 calc R . P B 1 Li1 Li 0.5357(5) 1.2869(11) 0.0987(5) 0.037(3) Uani 1 1 d . . . . . O9 O 0.01016(18) 1.0565(4) 0.2543(2) 0.0361(14) Uani 1 1 d . . . . . O10 O -0.00983(18) 1.1468(4) 0.1642(2) 0.0398(15) Uani 1 1 d . . . . . O11 O -0.02496(17) 0.9715(4) 0.1260(2) 0.0367(14) Uani 1 1 d . . . . . O12 O -0.00563(17) 0.8800(4) 0.2141(2) 0.0372(14) Uani 1 1 d . . . . . O13 O -0.08268(17) 1.1512(4) 0.2425(2) 0.0347(14) Uani 1 1 d . . . . . O14 O -0.11029(17) 1.0878(4) 0.14883(19) 0.0299(13) Uani 1 1 d . . . . . O15 O -0.10665(16) 0.9076(4) 0.18397(19) 0.0290(13) Uani 1 1 d . . . . . O16 O -0.07972(18) 0.9698(4) 0.2765(2) 0.0364(14) Uani 1 1 d . . . . . C89 C 0.0276(3) 1.1470(7) 0.2429(4) 0.047(2) Uani 1 1 d . . . . . H89A H 0.0577 1.1550 0.2594 0.057 Uiso 1 1 calc R . . . . H89B H 0.0066 1.1949 0.2566 0.057 Uiso 1 1 calc R . . . . C90 C 0.0326(3) 1.1619(7) 0.1875(4) 0.049(3) Uani 1 1 d . . . . . H90A H 0.0431 1.2264 0.1808 0.058 Uiso 1 1 calc R . . . . H90B H 0.0555 1.1180 0.1738 0.058 Uiso 1 1 calc R . . . . C91 C -0.0079(3) 1.1288(7) 0.1117(3) 0.045(2) Uani 1 1 d . . . . . H91A H 0.0143 1.1719 0.0959 0.054 Uiso 1 1 calc R . . . . H91B H -0.0383 1.1410 0.0964 0.054 Uiso 1 1 calc R . . . . C92 C 0.0058(3) 1.0304(7) 0.1012(4) 0.047(2) Uani 1 1 d . . . . . H92A H 0.0049 1.0182 0.0645 0.056 Uiso 1 1 calc R . . . . H92B H 0.0373 1.0190 0.1135 0.056 Uiso 1 1 calc R . . . . C93 C -0.0107(3) 0.8757(6) 0.1273(3) 0.036(2) Uani 1 1 d . . . . . H93A H 0.0059 0.8607 0.0960 0.043 Uiso 1 1 calc R . . . . H93B H -0.0379 0.8349 0.1290 0.043 Uiso 1 1 calc R . . . . C94 C 0.0192(3) 0.8570(7) 0.1710(3) 0.040(2) Uani 1 1 d . . . . . H94A H 0.0281 0.7903 0.1718 0.048 Uiso 1 1 calc R . . . . H94B H 0.0473 0.8954 0.1691 0.048 Uiso 1 1 calc R . . . . C95 C 0.0221(3) 0.8958(6) 0.2590(3) 0.038(2) Uani 1 1 d . . . . . H95A H 0.0458 0.8465 0.2614 0.045 Uiso 1 1 calc R . . . . H95B H 0.0025 0.8908 0.2891 0.045 Uiso 1 1 calc R . . . . C96 C 0.0445(3) 0.9878(7) 0.2588(4) 0.042(2) Uani 1 1 d . . . . . H96A H 0.0619 0.9971 0.2904 0.051 Uiso 1 1 calc R . . . . H96B H 0.0659 0.9922 0.2302 0.051 Uiso 1 1 calc R . . . . C97 C -0.1076(3) 1.2081(6) 0.2085(3) 0.037(2) Uani 1 1 d . . . . . H97A H -0.0859 1.2437 0.1874 0.044 Uiso 1 1 calc R . . . . H97B H -0.1261 1.2536 0.2277 0.044 Uiso 1 1 calc R . . . . C98 C -0.1386(3) 1.1519(6) 0.1751(3) 0.034(2) Uani 1 1 d . . . . . H98A H -0.1615 1.1179 0.1955 0.041 Uiso 1 1 calc R . . . . H98B H -0.1549 1.1932 0.1512 0.041 Uiso 1 1 calc R . . . . C99 C -0.1352(3) 1.0151(6) 0.1244(3) 0.0300(19) Uani 1 1 d . . . . . H99A H -0.1165 0.9883 0.0971 0.036 Uiso 1 1 calc R . . . . H99B H -0.1634 1.0412 0.1093 0.036 Uiso 1 1 calc R . . . . C100 C -0.1477(2) 0.9393(6) 0.1610(3) 0.0285(18) Uani 1 1 d . . . . . H10A H -0.1688 0.9639 0.1868 0.034 Uiso 1 1 calc R . . . . H10B H -0.1630 0.8872 0.1432 0.034 Uiso 1 1 calc R . . . . C101 C -0.1137(3) 0.8525(6) 0.2276(3) 0.0293(18) Uani 1 1 d . . . . . H10C H -0.0873 0.8102 0.2325 0.035 Uiso 1 1 calc R . . . . H10D H -0.1413 0.8135 0.2229 0.035 Uiso 1 1 calc R . . . . C102 C -0.1194(3) 0.9127(6) 0.2735(3) 0.034(2) Uani 1 1 d . . . . . H10E H -0.1472 0.9517 0.2704 0.041 Uiso 1 1 calc R . . . . H10F H -0.1221 0.8734 0.3040 0.041 Uiso 1 1 calc R . . . . C103 C -0.0839(3) 1.0468(7) 0.3108(3) 0.037(2) Uani 1 1 d . . . . . H10G H -0.0531 1.0665 0.3221 0.045 Uiso 1 1 calc R . . . . H10H H -0.1013 1.0265 0.3408 0.045 Uiso 1 1 calc R . . . . C104 C -0.1078(3) 1.1279(7) 0.2869(3) 0.039(2) Uani 1 1 d . . . . . H10I H -0.1396 1.1110 0.2781 0.047 Uiso 1 1 calc R . . . . H10J H -0.1084 1.1817 0.3103 0.047 Uiso 1 1 calc R . . . . Li2 Li -0.0540(4) 1.0198(10) 0.1997(5) 0.032(3) Uani 1 1 d . . . . . C76A C 0.5286(9) 1.3518(10) -0.0160(9) 0.054(5) Uani 0.35 1 d D U P A 2 H76C H 0.4980 1.3769 -0.0078 0.065 Uiso 0.35 1 calc R . P A 2 H76D H 0.5309 1.3465 -0.0531 0.065 Uiso 0.35 1 calc R . P A 2 C75A C 0.5657(11) 1.419(3) 0.0036(3) 0.046(6) Uani 0.35 1 d D U P A 2 H75C H 0.5963 1.3964 -0.0066 0.055 Uiso 0.35 1 calc R . P A 2 H75D H 0.5610 1.4819 -0.0109 0.055 Uiso 0.35 1 calc R . P A 2 C78A C 0.5685(11) 1.133(2) 0.0290(4) 0.065(6) Uani 0.35 1 d D U P A 2 H78C H 0.5390 1.0998 0.0311 0.078 Uiso 0.35 1 calc R . P A 2 H78D H 0.5914 1.0856 0.0195 0.078 Uiso 0.35 1 calc R . P A 2 C77A C 0.5639(10) 1.1959(17) -0.0178(9) 0.061(5) Uani 0.35 1 d D U P A 2 H77C H 0.5933 1.2241 -0.0282 0.073 Uiso 0.35 1 calc R . P A 2 H77D H 0.5492 1.1637 -0.0466 0.073 Uiso 0.35 1 calc R . P A 2 C73A C 0.6275(9) 1.3903(14) 0.0985(11) 0.052(6) Uani 0.35 1 d D U P A 2 H73C H 0.6386 1.3634 0.0665 0.063 Uiso 0.35 1 calc R . P A 2 H73D H 0.6545 1.4138 0.1172 0.063 Uiso 0.35 1 calc R . P A 2 C79A C 0.6275(3) 1.175(2) 0.0753(8) 0.046(5) Uani 0.35 1 d D U P A 2 H79C H 0.6353 1.2158 0.0466 0.055 Uiso 0.35 1 calc R . P A 2 H79D H 0.6463 1.1174 0.0751 0.055 Uiso 0.35 1 calc R . P A 2 C74A C 0.5963(8) 1.4738(15) 0.0860(11) 0.058(6) Uani 0.35 1 d D U P A 2 H74C H 0.5831 1.5026 0.1166 0.070 Uiso 0.35 1 calc R . P A 2 H74D H 0.6121 1.5219 0.0658 0.070 Uiso 0.35 1 calc R . P A 2 C80A C 0.6275(9) 1.2258(10) 0.1262(9) 0.041(6) Uani 0.35 1 d D U P A 2 H80C H 0.6113 1.1859 0.1509 0.049 Uiso 0.35 1 calc R . P A 2 H80D H 0.6595 1.2317 0.1379 0.049 Uiso 0.35 1 calc R . P A 2 C88A C 0.4978(9) 1.3663(17) 0.2088(7) 0.060(5) Uani 0.35 1 d D U P B 2 H88C H 0.4648 1.3523 0.2050 0.072 Uiso 0.35 1 calc R . P B 2 H88D H 0.5035 1.4095 0.2372 0.072 Uiso 0.35 1 calc R . P B 2 C87A C 0.5285(10) 1.2809(14) 0.2082(9) 0.052(6) Uani 0.35 1 d D U P B 2 H87C H 0.5601 1.3054 0.2071 0.062 Uiso 0.35 1 calc R . P B 2 H87D H 0.5250 1.2517 0.2418 0.062 Uiso 0.35 1 calc R . P B 2 C82A C 0.4468(7) 1.4502(19) 0.1120(9) 0.052(5) Uani 0.35 1 d D U P B 2 H82C H 0.4224 1.4229 0.1331 0.063 Uiso 0.35 1 calc R . P B 2 H82D H 0.4357 1.5079 0.0954 0.063 Uiso 0.35 1 calc R . P B 2 C81A C 0.4913(8) 1.4644(14) 0.1405(11) 0.060(6) Uani 0.35 1 d D U P B 2 H81C H 0.5113 1.4999 0.1174 0.072 Uiso 0.35 1 calc R . P B 2 H81D H 0.4839 1.5074 0.1684 0.072 Uiso 0.35 1 calc R . P B 2 C84A C 0.4307(4) 1.231(2) 0.0788(13) 0.049(6) Uani 0.35 1 d D U P B 2 H84C H 0.4156 1.2463 0.1110 0.059 Uiso 0.35 1 calc R . P B 2 H84D H 0.4113 1.1868 0.0600 0.059 Uiso 0.35 1 calc R . P B 2 C83A C 0.4374(9) 1.3199(16) 0.0482(8) 0.056(5) Uani 0.35 1 d D U P B 2 H83C H 0.4521 1.3048 0.0158 0.068 Uiso 0.35 1 calc R . P B 2 H83D H 0.4074 1.3494 0.0411 0.068 Uiso 0.35 1 calc R . P B 2 C86A C 0.4866(7) 1.147(2) 0.1745(8) 0.053(5) Uani 0.35 1 d D U P B 2 H86C H 0.4587 1.1835 0.1818 0.064 Uiso 0.35 1 calc R . P B 2 H86D H 0.4895 1.0946 0.1989 0.064 Uiso 0.35 1 calc R . P B 2 C85A C 0.4883(9) 1.1136(12) 0.1204(7) 0.051(5) Uani 0.35 1 d D U P B 2 H85C H 0.5196 1.0922 0.1121 0.061 Uiso 0.35 1 calc R . P B 2 H85D H 0.4670 1.0607 0.1153 0.061 Uiso 0.35 1 calc R . P B 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Sn1 0.0201(2) 0.0196(3) 0.0137(2) -0.0031(2) 0.00283(18) -0.0031(2) Sn2 0.0234(2) 0.0157(3) 0.0144(2) -0.0011(2) 0.00309(18) -0.0038(2) Sn3 0.0188(2) 0.0174(3) 0.0135(2) -0.0005(2) 0.00112(17) -0.0011(2) Sn4 0.0221(2) 0.0189(3) 0.0152(2) -0.0040(2) 0.00007(18) -0.0008(2) Sn5 0.0219(2) 0.0183(3) 0.0149(2) -0.0006(2) 0.00197(18) -0.0008(2) Sn6 0.0184(2) 0.0191(3) 0.0125(2) 0.0016(2) -0.00011(17) -0.0023(2) Sn7 0.0218(2) 0.0235(3) 0.0150(2) -0.0028(2) -0.00073(18) -0.0008(2) Sn8 0.0173(2) 0.0219(3) 0.0159(2) -0.0003(2) 0.00058(18) 0.0000(2) C1 0.031(4) 0.016(4) 0.011(3) -0.002(3) 0.002(3) -0.010(3) C2 0.037(4) 0.022(5) 0.025(4) -0.005(4) 0.006(3) -0.001(4) C3 0.044(5) 0.025(5) 0.025(4) 0.004(4) -0.007(3) 0.008(4) C4 0.058(6) 0.030(5) 0.018(4) 0.001(4) -0.002(4) -0.007(5) C5 0.037(4) 0.034(5) 0.020(4) 0.005(4) 0.004(3) -0.020(4) C6 0.028(4) 0.032(5) 0.025(4) -0.005(4) -0.004(3) -0.004(4) C7 0.016(3) 0.018(4) 0.023(4) -0.003(3) 0.005(3) -0.003(3) C8 0.026(4) 0.026(5) 0.015(3) 0.004(3) -0.002(3) -0.001(4) C9 0.032(4) 0.012(4) 0.030(4) 0.002(3) 0.004(3) -0.004(4) C10 0.035(4) 0.023(5) 0.029(4) -0.007(4) 0.004(3) -0.007(4) C11 0.030(4) 0.024(5) 0.023(4) -0.001(3) 0.000(3) -0.004(4) C12 0.027(4) 0.013(4) 0.025(4) 0.007(3) 0.002(3) 0.003(3) C13 0.020(3) 0.015(4) 0.019(3) 0.006(3) 0.003(3) -0.005(3) C14 0.027(4) 0.021(4) 0.018(3) 0.007(3) 0.000(3) -0.004(3) C15 0.040(4) 0.027(5) 0.013(3) 0.002(3) -0.002(3) 0.007(4) C16 0.048(5) 0.024(5) 0.020(4) 0.001(3) -0.010(3) -0.010(4) C17 0.024(4) 0.028(5) 0.027(4) 0.002(4) -0.008(3) 0.000(4) C18 0.021(4) 0.016(4) 0.028(4) 0.000(3) 0.006(3) 0.002(3) C19 0.024(4) 0.025(4) 0.015(3) -0.009(3) -0.008(3) 0.001(3) C20 0.031(4) 0.034(5) 0.021(4) -0.006(4) 0.001(3) 0.004(4) C21 0.033(4) 0.042(6) 0.030(4) -0.014(4) 0.003(3) 0.008(4) C22 0.040(5) 0.019(5) 0.037(5) -0.008(4) -0.006(4) 0.013(4) C23 0.039(5) 0.022(5) 0.037(5) 0.006(4) 0.000(4) -0.003(4) C24 0.028(4) 0.020(4) 0.025(4) -0.003(3) 0.002(3) -0.003(4) C25 0.023(4) 0.024(4) 0.020(4) 0.001(3) 0.002(3) 0.006(3) C26 0.019(4) 0.022(4) 0.027(4) -0.002(3) 0.000(3) 0.003(3) C27 0.037(4) 0.036(5) 0.019(4) -0.008(4) -0.011(3) 0.005(4) C28 0.052(5) 0.041(6) 0.016(4) 0.004(4) 0.002(3) 0.009(5) C29 0.050(5) 0.026(5) 0.027(4) 0.001(4) -0.006(4) 0.004(4) C30 0.037(4) 0.018(4) 0.022(4) -0.002(3) 0.000(3) -0.001(4) C31 0.025(4) 0.013(4) 0.020(3) 0.003(3) 0.003(3) 0.001(3) C32 0.035(4) 0.033(5) 0.024(4) 0.001(4) 0.010(3) 0.007(4) C33 0.031(4) 0.037(6) 0.037(5) 0.008(4) 0.009(4) 0.018(4) C34 0.058(6) 0.026(5) 0.021(4) 0.004(4) 0.015(4) 0.009(5) C35 0.062(5) 0.020(4) 0.005(3) -0.001(3) 0.001(3) -0.008(4) C36 0.039(4) 0.018(4) 0.021(4) 0.002(3) -0.004(3) -0.007(4) C37 0.023(4) 0.022(4) 0.021(4) 0.001(3) 0.008(3) 0.000(3) C38 0.039(5) 0.020(5) 0.036(4) 0.000(4) -0.008(4) -0.007(4) C39 0.056(6) 0.041(6) 0.057(6) 0.011(5) -0.037(5) 0.001(5) C40 0.073(7) 0.028(6) 0.049(6) 0.011(5) -0.023(5) 0.009(5) C41 0.058(6) 0.022(5) 0.050(6) 0.000(4) 0.006(5) 0.004(5) C42 0.037(5) 0.023(5) 0.045(5) -0.003(4) 0.013(4) -0.003(4) C43 0.017(3) 0.020(4) 0.015(3) -0.003(3) -0.001(3) 0.011(3) C44 0.027(4) 0.020(4) 0.024(4) 0.001(3) 0.007(3) -0.001(3) C45 0.034(4) 0.021(4) 0.025(4) -0.012(3) 0.001(3) 0.001(4) C46 0.031(4) 0.031(5) 0.018(3) -0.007(4) -0.005(3) 0.009(4) C47 0.035(4) 0.030(5) 0.021(4) 0.000(4) 0.003(3) 0.008(4) C48 0.027(4) 0.019(4) 0.021(4) -0.001(3) -0.001(3) 0.001(3) C49 0.014(3) 0.018(4) 0.033(4) -0.004(3) 0.003(3) -0.004(3) C50 0.021(4) 0.028(5) 0.016(3) 0.004(3) -0.001(3) -0.005(4) C51 0.027(4) 0.024(5) 0.060(6) 0.002(5) -0.001(4) -0.001(4) C52 0.022(4) 0.021(5) 0.059(6) -0.007(4) 0.016(4) 0.000(4) C53 0.056(5) 0.034(6) 0.025(4) -0.008(4) 0.015(4) -0.009(5) C54 0.037(4) 0.025(5) 0.020(4) -0.005(3) 0.007(3) -0.009(4) C55 0.024(4) 0.023(4) 0.015(3) -0.001(3) 0.000(3) -0.004(3) C56 0.022(4) 0.028(5) 0.019(3) -0.003(3) 0.006(3) 0.000(3) C57 0.035(4) 0.035(5) 0.012(3) 0.004(3) -0.007(3) 0.002(4) C58 0.044(5) 0.028(5) 0.017(4) 0.000(3) 0.010(3) 0.005(4) C59 0.028(4) 0.022(4) 0.032(4) 0.006(4) 0.007(3) 0.006(4) C60 0.028(4) 0.023(4) 0.019(4) 0.004(3) 0.002(3) -0.002(4) C61 0.034(4) 0.034(5) 0.009(3) -0.003(3) -0.003(3) 0.001(4) C62 0.031(4) 0.045(6) 0.022(4) 0.002(4) -0.008(3) 0.007(4) C63 0.043(5) 0.068(8) 0.038(5) -0.015(5) -0.015(4) 0.010(6) C64 0.068(7) 0.043(7) 0.048(6) -0.008(5) -0.037(5) 0.025(6) C65 0.065(6) 0.025(5) 0.045(5) 0.007(4) -0.016(5) 0.001(5) C66 0.051(5) 0.027(5) 0.026(4) -0.004(4) -0.014(4) -0.005(4) C67 0.036(4) 0.026(5) 0.025(4) -0.004(4) -0.002(3) 0.002(4) C68 0.077(7) 0.032(6) 0.041(5) 0.006(5) -0.023(5) -0.027(5) C69 0.107(10) 0.071(9) 0.062(7) 0.019(7) -0.032(7) -0.050(8) C70 0.116(10) 0.041(7) 0.070(8) 0.012(6) -0.039(7) -0.035(7) C71 0.063(6) 0.050(7) 0.047(6) -0.017(5) -0.019(5) -0.008(6) C72 0.047(5) 0.040(6) 0.030(4) -0.011(4) 0.001(4) -0.010(5) O1 0.028(3) 0.041(4) 0.071(4) -0.005(3) 0.014(3) 0.006(3) O2 0.046(4) 0.061(5) 0.051(4) -0.001(4) 0.012(3) -0.010(4) O3 0.066(4) 0.055(5) 0.048(4) -0.003(4) 0.008(3) -0.011(4) O4 0.049(4) 0.047(4) 0.058(4) -0.016(3) 0.018(3) 0.001(3) O5 0.028(3) 0.078(6) 0.090(6) -0.043(5) 0.009(3) -0.003(4) O6 0.043(4) 0.044(4) 0.081(5) 0.007(4) 0.011(3) -0.006(3) O7 0.035(3) 0.047(4) 0.044(3) 0.005(3) -0.007(3) 0.000(3) O8 0.032(3) 0.086(6) 0.038(3) -0.013(4) -0.002(3) 0.008(4) C73 0.043(7) 0.033(8) 0.054(9) -0.024(7) 0.013(6) -0.014(7) C74 0.049(8) 0.020(7) 0.060(9) 0.000(6) 0.011(6) -0.020(6) C75 0.049(10) 0.060(9) 0.051(8) 0.008(7) 0.008(6) 0.022(9) C76 0.050(7) 0.080(9) 0.038(6) 0.005(7) 0.014(6) 0.010(8) C77 0.036(8) 0.098(11) 0.043(9) -0.040(8) 0.014(6) 0.002(8) C78 0.029(6) 0.071(9) 0.045(7) -0.017(7) 0.018(6) 0.011(7) C79 0.016(5) 0.042(8) 0.042(6) 0.002(6) -0.005(5) -0.009(6) C80 0.020(6) 0.033(7) 0.035(6) 0.008(6) 0.011(5) 0.006(6) C81 0.045(7) 0.060(8) 0.058(7) -0.016(7) 0.014(6) -0.003(7) C82 0.040(7) 0.051(7) 0.053(6) 0.007(6) 0.020(6) 0.021(6) C83 0.026(6) 0.056(8) 0.062(8) 0.008(7) 0.004(6) -0.013(6) C84 0.023(6) 0.060(9) 0.060(10) 0.003(8) 0.005(6) -0.013(7) C85 0.039(7) 0.032(7) 0.034(6) 0.006(6) 0.005(5) -0.014(6) C86 0.030(7) 0.065(9) 0.046(8) 0.012(7) 0.016(6) 0.005(7) C87 0.033(7) 0.072(9) 0.051(7) -0.002(7) 0.020(6) 0.006(7) C88 0.038(7) 0.078(11) 0.058(8) -0.022(9) 0.009(6) -0.024(9) Li1 0.035(8) 0.030(9) 0.044(8) -0.012(7) 0.008(6) 0.000(7) O9 0.028(3) 0.024(3) 0.056(4) 0.000(3) 0.003(3) 0.004(3) O10 0.027(3) 0.037(4) 0.055(4) 0.003(3) -0.003(3) 0.003(3) O11 0.025(3) 0.037(4) 0.048(4) 0.004(3) 0.005(2) 0.001(3) O12 0.027(3) 0.039(4) 0.045(3) 0.000(3) 0.002(2) 0.002(3) O13 0.025(3) 0.036(4) 0.044(3) -0.005(3) -0.002(2) 0.006(3) O14 0.026(3) 0.027(3) 0.037(3) -0.004(3) 0.002(2) -0.002(3) O15 0.026(3) 0.030(3) 0.030(3) 0.007(3) 0.003(2) 0.003(3) O16 0.030(3) 0.044(4) 0.035(3) -0.003(3) 0.002(2) 0.005(3) C89 0.040(5) 0.032(6) 0.069(7) -0.012(5) -0.004(5) -0.011(5) C90 0.038(5) 0.043(6) 0.065(6) 0.011(5) -0.012(4) -0.014(5) C91 0.041(5) 0.044(6) 0.050(6) 0.015(5) 0.005(4) 0.007(5) C92 0.039(5) 0.055(7) 0.047(6) 0.003(5) 0.002(4) -0.008(5) C93 0.031(4) 0.037(6) 0.041(5) -0.008(4) -0.001(4) 0.010(4) C94 0.037(5) 0.037(6) 0.045(5) -0.001(4) 0.006(4) 0.003(4) C95 0.035(5) 0.034(6) 0.044(5) 0.004(4) -0.002(4) 0.010(4) C96 0.031(5) 0.042(6) 0.053(6) -0.009(5) -0.009(4) 0.013(5) C97 0.031(4) 0.024(5) 0.056(6) -0.008(4) -0.004(4) 0.006(4) C98 0.031(4) 0.026(5) 0.046(5) 0.009(4) -0.006(4) 0.009(4) C99 0.026(4) 0.039(5) 0.025(4) -0.002(4) -0.003(3) -0.001(4) C100 0.021(4) 0.030(5) 0.035(4) -0.001(4) -0.003(3) 0.000(4) C101 0.029(4) 0.020(5) 0.039(5) 0.005(4) 0.003(3) -0.005(4) C102 0.028(4) 0.040(6) 0.035(5) 0.007(4) 0.004(3) -0.001(4) C103 0.033(4) 0.055(7) 0.024(4) -0.013(4) -0.003(3) 0.009(4) C104 0.031(4) 0.043(6) 0.043(5) -0.016(4) 0.006(4) -0.001(4) Li2 0.029(7) 0.029(8) 0.039(8) 0.003(7) 0.004(6) 0.000(6) C76A 0.051(11) 0.073(12) 0.039(10) -0.002(10) 0.012(9) 0.010(11) C75A 0.042(13) 0.063(11) 0.033(9) 0.004(9) 0.005(8) 0.024(11) C78A 0.053(11) 0.075(12) 0.067(12) -0.007(11) 0.035(11) 0.012(12) C77A 0.043(10) 0.095(11) 0.047(10) -0.026(10) 0.027(8) 0.010(10) C73A 0.050(11) 0.036(12) 0.071(13) -0.018(10) 0.001(11) -0.016(10) C79A 0.036(9) 0.057(10) 0.046(9) 0.002(9) 0.011(8) 0.006(9) C74A 0.062(11) 0.037(12) 0.076(13) -0.014(10) 0.008(10) -0.024(10) C80A 0.024(10) 0.056(12) 0.043(10) 0.007(10) -0.001(9) 0.001(10) C88A 0.043(9) 0.072(11) 0.065(10) -0.008(10) 0.010(9) 0.005(10) C87A 0.034(10) 0.074(13) 0.047(10) 0.027(11) 0.019(9) 0.026(12) C82A 0.042(8) 0.062(8) 0.054(8) 0.003(7) 0.018(7) 0.011(7) C81A 0.051(11) 0.069(11) 0.060(11) -0.030(10) 0.018(10) -0.009(11) C84A 0.027(10) 0.053(11) 0.069(13) 0.010(11) 0.020(10) -0.017(10) C83A 0.041(10) 0.059(11) 0.069(12) 0.007(11) 0.009(10) -0.016(10) C86A 0.030(9) 0.077(11) 0.053(10) 0.019(9) 0.019(8) 0.000(9) C85A 0.038(10) 0.060(12) 0.053(10) 0.010(10) 0.021(9) -0.011(10) 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' Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle Sn2 Sn1 Sn3 91.284(19) Sn4 Sn1 Sn2 91.41(2) Sn4 Sn1 Sn3 93.353(19) Sn5 Sn2 Sn1 120.48(2) C1 Sn2 Sn1 110.68(19) C1 Sn2 Sn5 112.58(18) C7 Sn2 Sn1 110.37(19) C7 Sn2 Sn5 102.12(17) C7 Sn2 C1 97.8(3) Sn6 Sn3 Sn1 121.19(2) C13 Sn3 Sn1 112.44(17) C13 Sn3 Sn6 108.93(17) C19 Sn3 Sn1 106.73(18) C19 Sn3 Sn6 106.58(19) C19 Sn3 C13 98.3(3) Sn7 Sn4 Sn1 123.14(2) C25 Sn4 Sn1 107.1(2) C25 Sn4 Sn7 105.42(18) C31 Sn4 Sn1 111.50(18) C31 Sn4 Sn7 105.64(18) C31 Sn4 C25 101.9(3) Sn8 Sn5 Sn2 124.57(2) C37 Sn5 Sn2 105.25(17) C37 Sn5 Sn8 112.50(19) C43 Sn5 Sn2 105.25(17) C43 Sn5 Sn8 103.73(19) C43 Sn5 C37 103.4(3) Sn3 Sn6 Sn8 123.57(2) C49 Sn6 Sn3 101.18(17) C49 Sn6 Sn8 110.22(18) C49 Sn6 C55 98.5(3) C55 Sn6 Sn3 111.44(18) C55 Sn6 Sn8 108.76(19) Sn4 Sn7 Sn8 122.11(2) C61 Sn7 Sn4 110.62(19) C61 Sn7 Sn8 102.20(18) C61 Sn7 C67 98.6(3) C67 Sn7 Sn4 111.5(2) C67 Sn7 Sn8 108.86(19) Sn6 Sn8 Sn5 90.96(2) Sn7 Sn8 Sn5 89.002(19) Sn7 Sn8 Sn6 94.13(2) C2 C1 Sn2 124.6(5) C2 C1 C6 116.8(7) C6 C1 Sn2 118.5(5) C1 C2 H2 119.2 C3 C2 C1 121.5(7) C3 C2 H2 119.2 C2 C3 H3 119.7 C4 C3 C2 120.5(8) C4 C3 H3 119.7 C3 C4 H4 120.2 C3 C4 C5 119.6(7) C5 C4 H4 120.2 C4 C5 H5 119.9 C4 C5 C6 120.1(7) C6 C5 H5 119.9 C1 C6 H6 119.3 C5 C6 C1 121.4(7) C5 C6 H6 119.3 C8 C7 Sn2 122.3(5) C12 C7 Sn2 121.4(5) C12 C7 C8 115.9(7) C7 C8 H8 119.1 C9 C8 C7 121.9(7) C9 C8 H8 119.1 C8 C9 H9 119.6 C8 C9 C10 120.8(7) C10 C9 H9 119.6 C9 C10 H10 120.8 C11 C10 C9 118.4(7) C11 C10 H10 120.8 C10 C11 H11 119.3 C10 C11 C12 121.3(7) C12 C11 H11 119.3 C7 C12 H12 119.1 C11 C12 C7 121.7(7) C11 C12 H12 119.1 C14 C13 Sn3 123.5(5) C14 C13 C18 118.1(7) C18 C13 Sn3 118.2(5) C13 C14 H14 119.1 C13 C14 C15 121.8(7) C15 C14 H14 119.1 C14 C15 H15 120.3 C16 C15 C14 119.4(7) C16 C15 H15 120.3 C15 C16 H16 119.9 C17 C16 C15 120.2(7) C17 C16 H16 119.9 C16 C17 H17 120.0 C16 C17 C18 120.0(7) C18 C17 H17 120.0 C13 C18 C17 120.5(7) C13 C18 H18 119.7 C17 C18 H18 119.7 C20 C19 Sn3 120.5(6) C24 C19 Sn3 121.0(5) C24 C19 C20 118.4(7) C19 C20 H20 120.2 C19 C20 C21 119.6(8) C21 C20 H20 120.2 C20 C21 H21 119.6 C22 C21 C20 120.9(7) C22 C21 H21 119.6 C21 C22 H22 120.2 C23 C22 C21 119.6(8) C23 C22 H22 120.2 C22 C23 H23 120.3 C22 C23 C24 119.4(8) C24 C23 H23 120.3 C19 C24 C23 122.0(7) C19 C24 H24 119.0 C23 C24 H24 119.0 C26 C25 Sn4 122.8(6) C26 C25 C30 117.5(6) C30 C25 Sn4 119.7(5) C25 C26 H26 119.8 C27 C26 C25 120.4(7) C27 C26 H26 119.8 C26 C27 H27 119.5 C26 C27 C28 121.0(7) C28 C27 H27 119.5 C27 C28 H28 120.4 C29 C28 C27 119.1(7) C29 C28 H28 120.4 C28 C29 H29 120.0 C30 C29 C28 120.1(8) C30 C29 H29 120.0 C25 C30 H30 119.1 C29 C30 C25 121.8(7) C29 C30 H30 119.1 C32 C31 Sn4 119.9(6) C36 C31 Sn4 123.7(5) C36 C31 C32 116.4(7) C31 C32 H32 119.0 C31 C32 C33 122.0(8) C33 C32 H32 119.0 C32 C33 H33 120.4 C34 C33 C32 119.3(8) C34 C33 H33 120.4 C33 C34 H34 120.1 C35 C34 C33 119.8(8) C35 C34 H34 120.1 C34 C35 H35 120.2 C34 C35 C36 119.6(8) C36 C35 H35 120.2 C31 C36 C35 122.8(7) C31 C36 H36 118.6 C35 C36 H36 118.6 C38 C37 Sn5 121.5(6) C38 C37 C42 116.7(7) C42 C37 Sn5 121.7(6) C37 C38 H38 118.7 C37 C38 C39 122.6(8) C39 C38 H38 118.7 C38 C39 H39 120.2 C40 C39 C38 119.6(9) C40 C39 H39 120.2 C39 C40 H40 119.9 C41 C40 C39 120.1(9) C41 C40 H40 119.9 C40 C41 H41 120.1 C40 C41 C42 119.8(9) C42 C41 H41 120.1 C37 C42 C41 121.1(8) C37 C42 H42 119.4 C41 C42 H42 119.4 C44 C43 Sn5 124.5(5) C44 C43 C48 116.2(6) C48 C43 Sn5 119.2(5) C43 C44 H44 119.4 C45 C44 C43 121.2(7) C45 C44 H44 119.4 C44 C45 H45 119.3 C44 C45 C46 121.4(7) C46 C45 H45 119.3 C45 C46 H46 120.5 C47 C46 C45 118.9(7) C47 C46 H46 120.5 C46 C47 H47 120.0 C46 C47 C48 120.1(7) C48 C47 H47 120.0 C43 C48 H48 118.9 C47 C48 C43 122.1(7) C47 C48 H48 118.9 C50 C49 Sn6 120.8(5) C54 C49 Sn6 121.0(6) C54 C49 C50 118.1(7) C49 C50 H50 119.5 C51 C50 C49 121.1(7) C51 C50 H50 119.5 C50 C51 H51 120.4 C52 C51 C50 119.2(8) C52 C51 H51 120.4 C51 C52 H52 119.7 C53 C52 C51 120.6(8) C53 C52 H52 119.7 C52 C53 H53 120.0 C52 C53 C54 120.0(8) C54 C53 H53 120.0 C49 C54 C53 121.0(8) C49 C54 H54 119.5 C53 C54 H54 119.5 C56 C55 Sn6 123.8(5) C56 C55 C60 117.8(6) C60 C55 Sn6 118.3(5) C55 C56 H56 119.5 C55 C56 C57 121.0(6) C57 C56 H56 119.5 C56 C57 H57 119.9 C58 C57 C56 120.1(7) C58 C57 H57 119.9 C57 C58 H58 120.0 C57 C58 C59 120.0(7) C59 C58 H58 120.0 C58 C59 H59 120.5 C60 C59 C58 119.0(7) C60 C59 H59 120.5 C55 C60 H60 119.0 C59 C60 C55 122.1(7) C59 C60 H60 119.0 C62 C61 Sn7 116.0(6) C62 C61 C66 118.5(8) C66 C61 Sn7 125.3(6) C61 C62 H62 119.5 C61 C62 C63 121.0(9) C63 C62 H62 119.5 C62 C63 H63 119.9 C64 C63 C62 120.2(9) C64 C63 H63 119.9 C63 C64 H64 120.2 C63 C64 C65 119.5(9) C65 C64 H64 120.2 C64 C65 H65 120.3 C66 C65 C64 119.3(9) C66 C65 H65 120.3 C61 C66 C65 121.4(8) C61 C66 H66 119.3 C65 C66 H66 119.3 C68 C67 Sn7 120.3(6) C68 C67 C72 118.8(8) C72 C67 Sn7 120.8(6) C67 C68 H68 119.4 C67 C68 C69 121.3(9) C69 C68 H68 119.4 C68 C69 H69 120.0 C70 C69 C68 120.0(11) C70 C69 H69 120.0 C69 C70 H70 120.2 C69 C70 C71 119.5(10) C71 C70 H70 120.2 C70 C71 H71 120.1 C72 C71 C70 119.8(9) C72 C71 H71 120.1 C67 C72 H72 119.7 C71 C72 C67 120.5(9) C71 C72 H72 119.7 C73 O1 Li1 114.5(8) C80 O1 C73 115.0(9) C80 O1 Li1 118.7(7) C73A O1 Li1 110.2(13) C80A O1 Li1 101.9(13) C80A O1 C73A 118.7(16) C74 O2 Li1 110.3(7) C75 O2 C74 113.0(10) C75 O2 Li1 110.4(9) C75A O2 Li1 116.6(13) C75A O2 C74A 120.8(18) C74A O2 Li1 113.5(13) C76 O3 C77 108.7(10) C76 O3 Li1 111.3(8) C77 O3 Li1 102.9(8) C76A O3 Li1 106.2(12) C77A O3 Li1 122.2(12) C77A O3 C76A 118.0(15) C78 O4 C79 109.9(8) C78 O4 Li1 121.5(8) C79 O4 Li1 107.9(7) C78A O4 Li1 105.8(15) C79A O4 Li1 115.1(12) C79A O4 C78A 100.2(16) C81 O5 C88 105.1(10) C81 O5 Li1 122.6(8) C88 O5 Li1 105.8(9) C88A O5 Li1 123.0(12) C88A O5 C81A 105.0(15) C81A O5 Li1 106.5(13) C82 O6 Li1 102.1(8) C83 O6 C82 110.0(9) C83 O6 Li1 110.0(7) C82A O6 Li1 122.0(11) C82A O6 C83A 121.6(16) C83A O6 Li1 103.9(13) C84 O7 C85 112.6(9) C84 O7 Li1 112.5(8) C85 O7 Li1 117.8(7) C84A O7 Li1 119.0(14) C84A O7 C85A 129.5(14) C85A O7 Li1 101.0(12) C86 O8 Li1 109.1(7) C87 O8 C86 109.8(9) C87 O8 Li1 121.7(8) C87A O8 Li1 99.5(13) C86A O8 Li1 114.5(12) C86A O8 C87A 114.9(16) O1 C73 H73A 111.0 O1 C73 H73B 111.0 O1 C73 C74 103.6(9) H73A C73 H73B 109.0 C74 C73 H73A 111.0 C74 C73 H73B 111.0 O2 C74 C73 109.1(9) O2 C74 H74A 109.9 O2 C74 H74B 109.9 C73 C74 H74A 109.9 C73 C74 H74B 109.9 H74A C74 H74B 108.3 O2 C75 H75A 109.1 O2 C75 H75B 109.1 O2 C75 C76 112.4(11) H75A C75 H75B 107.9 C76 C75 H75A 109.1 C76 C75 H75B 109.1 O3 C76 C75 103.2(11) O3 C76 H76A 111.1 O3 C76 H76B 111.1 C75 C76 H76A 111.1 C75 C76 H76B 111.1 H76A C76 H76B 109.1 O3 C77 H77A 107.4 O3 C77 H77B 107.4 O3 C77 C78 119.8(11) H77A C77 H77B 106.9 C78 C77 H77A 107.4 C78 C77 H77B 107.4 O4 C78 C77 97.9(9) O4 C78 H78A 112.2 O4 C78 H78B 112.2 C77 C78 H78A 112.2 C77 C78 H78B 112.2 H78A C78 H78B 109.8 O4 C79 H79A 109.2 O4 C79 H79B 109.2 O4 C79 C80 112.1(9) H79A C79 H79B 107.9 C80 C79 H79A 109.2 C80 C79 H79B 109.2 O1 C80 C79 105.3(9) O1 C80 H80A 110.7 O1 C80 H80B 110.7 C79 C80 H80A 110.7 C79 C80 H80B 110.7 H80A C80 H80B 108.8 O5 C81 H81A 112.7 O5 C81 H81B 112.7 O5 C81 C82 95.3(9) H81A C81 H81B 110.2 C82 C81 H81A 112.7 C82 C81 H81B 112.7 O6 C82 C81 119.8(11) O6 C82 H82A 107.4 O6 C82 H82B 107.4 C81 C82 H82A 107.4 C81 C82 H82B 107.4 H82A C82 H82B 106.9 O6 C83 H83A 111.3 O6 C83 H83B 111.3 O6 C83 C84 102.2(10) H83A C83 H83B 109.2 C84 C83 H83A 111.3 C84 C83 H83B 111.3 O7 C84 C83 112.4(10) O7 C84 H84A 109.1 O7 C84 H84B 109.1 C83 C84 H84A 109.1 C83 C84 H84B 109.1 H84A C84 H84B 107.9 O7 C85 H85A 110.6 O7 C85 H85B 110.6 O7 C85 C86 105.5(8) H85A C85 H85B 108.8 C86 C85 H85A 110.6 C86 C85 H85B 110.6 O8 C86 C85 110.1(9) O8 C86 H86A 109.6 O8 C86 H86B 109.6 C85 C86 H86A 109.6 C85 C86 H86B 109.6 H86A C86 H86B 108.2 O8 C87 H87A 112.4 O8 C87 H87B 112.4 O8 C87 C88 96.8(11) H87A C87 H87B 110.0 C88 C87 H87A 112.4 C88 C87 H87B 112.4 O5 C88 C87 119.1(11) O5 C88 H88A 107.5 O5 C88 H88B 107.5 C87 C88 H88A 107.5 C87 C88 H88B 107.5 H88A C88 H88B 107.0 O1 Li1 O2 71.8(5) O1 Li1 O3 112.0(6) O1 Li1 O4 73.2(5) O1 Li1 O5 79.2(5) O1 Li1 O6 135.7(7) O1 Li1 O8 85.0(5) O2 Li1 O3 70.7(5) O2 Li1 O6 73.6(5) O3 Li1 O6 81.0(5) O4 Li1 O2 111.7(6) O4 Li1 O3 71.1(4) O4 Li1 O5 142.3(7) O4 Li1 O6 147.0(7) O5 Li1 O2 82.6(5) O5 Li1 O3 144.8(8) O5 Li1 O6 69.5(4) O7 Li1 O1 151.6(8) O7 Li1 O2 135.0(7) O7 Li1 O3 77.0(5) O7 Li1 O4 85.4(5) O7 Li1 O5 109.5(6) O7 Li1 O6 71.1(4) O7 Li1 O8 72.9(5) O8 Li1 O2 148.4(7) O8 Li1 O3 139.8(7) O8 Li1 O4 80.3(5) O8 Li1 O5 72.0(5) O8 Li1 O6 112.8(6) C89 O9 Li2 110.3(6) C96 O9 C89 113.4(7) C96 O9 Li2 116.7(6) C90 O10 C91 115.1(7) C90 O10 Li2 114.6(6) C91 O10 Li2 105.7(6) C92 O11 C93 113.5(7) C92 O11 Li2 118.2(7) C93 O11 Li2 112.5(6) C94 O12 C95 114.6(6) C94 O12 Li2 111.2(6) C95 O12 Li2 108.4(6) C97 O13 C104 113.3(6) C97 O13 Li2 109.5(6) C104 O13 Li2 113.4(6) C98 O14 C99 113.4(6) C98 O14 Li2 113.2(5) C99 O14 Li2 108.4(6) C100 O15 Li2 115.2(6) C101 O15 C100 113.8(6) C101 O15 Li2 110.1(6) C102 O16 C103 113.9(6) C102 O16 Li2 113.6(6) C103 O16 Li2 110.8(6) O9 C89 H89A 109.2 O9 C89 H89B 109.2 O9 C89 C90 112.0(8) H89A C89 H89B 107.9 C90 C89 H89A 109.2 C90 C89 H89B 109.2 O10 C90 C89 108.8(7) O10 C90 H90A 109.9 O10 C90 H90B 109.9 C89 C90 H90A 109.9 C89 C90 H90B 109.9 H90A C90 H90B 108.3 O10 C91 H91A 109.3 O10 C91 H91B 109.3 O10 C91 C92 111.5(7) H91A C91 H91B 108.0 C92 C91 H91A 109.3 C92 C91 H91B 109.3 O11 C92 C91 107.8(7) O11 C92 H92A 110.1 O11 C92 H92B 110.1 C91 C92 H92A 110.1 C91 C92 H92B 110.1 H92A C92 H92B 108.5 O11 C93 H93A 109.3 O11 C93 H93B 109.3 O11 C93 C94 111.4(7) H93A C93 H93B 108.0 C94 C93 H93A 109.3 C94 C93 H93B 109.3 O12 C94 C93 107.0(7) O12 C94 H94A 110.3 O12 C94 H94B 110.3 C93 C94 H94A 110.3 C93 C94 H94B 110.3 H94A C94 H94B 108.6 O12 C95 H95A 109.1 O12 C95 H95B 109.1 O12 C95 C96 112.4(7) H95A C95 H95B 107.9 C96 C95 H95A 109.1 C96 C95 H95B 109.1 O9 C96 C95 108.0(7) O9 C96 H96A 110.1 O9 C96 H96B 110.1 C95 C96 H96A 110.1 C95 C96 H96B 110.1 H96A C96 H96B 108.4 O13 C97 H97A 109.2 O13 C97 H97B 109.2 O13 C97 C98 112.1(7) H97A C97 H97B 107.9 C98 C97 H97A 109.2 C98 C97 H97B 109.2 O14 C98 C97 106.6(6) O14 C98 H98A 110.4 O14 C98 H98B 110.4 C97 C98 H98A 110.4 C97 C98 H98B 110.4 H98A C98 H98B 108.6 O14 C99 H99A 109.4 O14 C99 H99B 109.4 O14 C99 C100 111.0(6) H99A C99 H99B 108.0 C100 C99 H99A 109.4 C100 C99 H99B 109.4 O15 C100 C99 107.6(6) O15 C100 H10A 110.2 O15 C100 H10B 110.2 C99 C100 H10A 110.2 C99 C100 H10B 110.2 H10A C100 H10B 108.5 O15 C101 H10C 109.4 O15 C101 H10D 109.4 O15 C101 C102 111.3(7) H10C C101 H10D 108.0 C102 C101 H10C 109.4 C102 C101 H10D 109.4 O16 C102 C101 106.4(6) O16 C102 H10E 110.4 O16 C102 H10F 110.4 C101 C102 H10E 110.4 C101 C102 H10F 110.4 H10E C102 H10F 108.6 O16 C103 H10G 109.3 O16 C103 H10H 109.3 O16 C103 C104 111.6(6) H10G C103 H10H 108.0 C104 C103 H10G 109.3 C104 C103 H10H 109.3 O13 C104 C103 106.9(6) O13 C104 H10I 110.3 O13 C104 H10J 110.3 C103 C104 H10I 110.3 C103 C104 H10J 110.3 H10I C104 H10J 108.6 O9 Li2 O10 70.0(4) O9 Li2 O12 69.1(4) O10 Li2 O12 111.1(5) O11 Li2 O9 107.1(5) O11 Li2 O10 71.7(4) O11 Li2 O12 70.7(4) O11 Li2 O13 143.4(7) O11 Li2 O14 83.8(5) O11 Li2 O15 83.1(5) O11 Li2 O16 143.8(7) O13 Li2 O9 79.3(5) O13 Li2 O10 77.4(5) O13 Li2 O12 140.8(6) O14 Li2 O9 142.8(7) O14 Li2 O10 80.6(5) O14 Li2 O12 145.6(7) O14 Li2 O13 72.2(4) O15 Li2 O9 142.1(7) O15 Li2 O10 145.4(7) O15 Li2 O12 81.0(5) O15 Li2 O13 114.4(6) O15 Li2 O14 73.2(4) O15 Li2 O16 73.6(4) O16 Li2 O9 78.0(5) O16 Li2 O10 139.3(7) O16 Li2 O12 78.5(5) O16 Li2 O13 72.6(4) O16 Li2 O14 114.3(6) O3 C76A H76C 109.6 O3 C76A H76D 109.6 O3 C76A C75A 110(2) H76C C76A H76D 108.1 C75A C76A H76C 109.6 C75A C76A H76D 109.6 O2 C75A C76A 108.8(18) O2 C75A H75C 109.9 O2 C75A H75D 109.9 C76A C75A H75C 109.9 C76A C75A H75D 109.9 H75C C75A H75D 108.3 O4 C78A H78C 104.8 O4 C78A H78D 104.8 O4 C78A C77A 130(2) H78C C78A H78D 105.8 C77A C78A H78C 104.8 C77A C78A H78D 104.8 O3 C77A C78A 93.9(19) O3 C77A H77C 112.9 O3 C77A H77D 112.9 C78A C77A H77C 112.9 C78A C77A H77D 112.9 H77C C77A H77D 110.4 O1 C73A H73C 108.3 O1 C73A H73D 108.3 O1 C73A C74A 115.9(19) H73C C73A H73D 107.4 C74A C73A H73C 108.3 C74A C73A H73D 108.3 O4 C79A H79C 113.6 O4 C79A H79D 113.6 O4 C79A C80A 90.1(15) H79C C79A H79D 110.9 C80A C79A H79C 113.6 C80A C79A H79D 113.6 O2 C74A C73A 96.9(17) O2 C74A H74C 112.4 O2 C74A H74D 112.4 C73A C74A H74C 112.4 C73A C74A H74D 112.4 H74C C74A H74D 109.9 O1 C80A C79A 116.8(18) O1 C80A H80C 108.1 O1 C80A H80D 108.1 C79A C80A H80C 108.1 C79A C80A H80D 108.1 H80C C80A H80D 107.3 O5 C88A H88C 114.3 O5 C88A H88D 114.3 O5 C88A C87A 85.9(16) H88C C88A H88D 111.5 C87A C88A H88C 114.3 C87A C88A H88D 114.3 O8 C87A C88A 127(2) O8 C87A H87C 105.5 O8 C87A H87D 105.5 C88A C87A H87C 105.5 C88A C87A H87D 105.5 H87C C87A H87D 106.1 O6 C82A H82C 112.9 O6 C82A H82D 112.9 O6 C82A C81A 94.1(16) H82C C82A H82D 110.3 C81A C82A H82C 112.9 C81A C82A H82D 112.9 O5 C81A C82A 127(2) O5 C81A H81C 105.5 O5 C81A H81D 105.5 C82A C81A H81C 105.5 C82A C81A H81D 105.5 H81C C81A H81D 106.1 O7 C84A H84C 110.2 O7 C84A H84D 110.2 O7 C84A C83A 107.8(18) H84C C84A H84D 108.5 C83A C84A H84C 110.2 C83A C84A H84D 110.2 O6 C83A C84A 109(2) O6 C83A H83C 110.0 O6 C83A H83D 110.0 C84A C83A H83C 110.0 C84A C83A H83D 110.0 H83C C83A H83D 108.4 O8 C86A H86C 112.5 O8 C86A H86D 112.5 O8 C86A C85A 96.2(15) H86C C86A H86D 110.0 C85A C86A H86C 112.5 C85A C86A H86D 112.5 O7 C85A C86A 108.3(17) O7 C85A H85C 110.0 O7 C85A H85D 110.0 C86A C85A H85C 110.0 C86A C85A H85D 110.0 H85C C85A H85D 108.4 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance Sn1 Sn2 2.8409(7) Sn1 Sn3 2.8533(6) Sn1 Sn4 2.8385(7) Sn2 Sn5 2.8319(6) Sn2 C1 2.199(7) Sn2 C7 2.174(7) Sn3 Sn6 2.8063(7) Sn3 C13 2.201(7) Sn3 C19 2.199(8) Sn4 Sn7 2.7884(7) Sn4 C25 2.185(7) Sn4 C31 2.175(7) Sn5 Sn8 2.8247(7) Sn5 C37 2.180(7) Sn5 C43 2.180(6) Sn6 Sn8 2.8241(7) Sn6 C49 2.193(8) Sn6 C55 2.197(6) Sn7 Sn8 2.8063(7) Sn7 C61 2.165(8) Sn7 C67 2.190(8) C1 C2 1.394(10) C1 C6 1.400(10) C2 H2 0.9500 C2 C3 1.384(10) C3 H3 0.9500 C3 C4 1.369(11) C4 H4 0.9500 C4 C5 1.376(12) C5 H5 0.9500 C5 C6 1.387(10) C6 H6 0.9500 C7 C8 1.414(10) C7 C12 1.407(10) C8 H8 0.9500 C8 C9 1.373(10) C9 H9 0.9500 C9 C10 1.395(11) C10 H10 0.9500 C10 C11 1.375(11) C11 H11 0.9500 C11 C12 1.378(10) C12 H12 0.9500 C13 C14 1.369(10) C13 C18 1.384(9) C14 H14 0.9500 C14 C15 1.381(10) C15 H15 0.9500 C15 C16 1.376(11) C16 H16 0.9500 C16 C17 1.359(11) C17 H17 0.9500 C17 C18 1.394(10) C18 H18 0.9500 C19 C20 1.390(10) C19 C24 1.382(10) C20 H20 0.9500 C20 C21 1.399(12) C21 H21 0.9500 C21 C22 1.380(12) C22 H22 0.9500 C22 C23 1.376(11) C23 H23 0.9500 C23 C24 1.386(11) C24 H24 0.9500 C25 C26 1.399(10) C25 C30 1.402(10) C26 H26 0.9500 C26 C27 1.388(10) C27 H27 0.9500 C27 C28 1.390(12) C28 H28 0.9500 C28 C29 1.382(11) C29 H29 0.9500 C29 C30 1.380(10) C30 H30 0.9500 C31 C32 1.387(10) C31 C36 1.379(10) C32 H32 0.9500 C32 C33 1.403(12) C33 H33 0.9500 C33 C34 1.381(12) C34 H34 0.9500 C34 C35 1.372(11) C35 H35 0.9500 C35 C36 1.387(11) C36 H36 0.9500 C37 C38 1.376(10) C37 C42 1.395(11) C38 H38 0.9500 C38 C39 1.378(12) C39 H39 0.9500 C39 C40 1.369(13) C40 H40 0.9500 C40 C41 1.364(13) C41 H41 0.9500 C41 C42 1.395(12) C42 H42 0.9500 C43 C44 1.391(10) C43 C48 1.413(10) C44 H44 0.9500 C44 C45 1.381(10) C45 H45 0.9500 C45 C46 1.381(10) C46 H46 0.9500 C46 C47 1.370(11) C47 H47 0.9500 C47 C48 1.384(10) C48 H48 0.9500 C49 C50 1.396(10) C49 C54 1.372(10) C50 H50 0.9500 C50 C51 1.385(11) C51 H51 0.9500 C51 C52 1.379(12) C52 H52 0.9500 C52 C53 1.359(12) C53 H53 0.9500 C53 C54 1.392(11) C54 H54 0.9500 C55 C56 1.384(10) C55 C60 1.391(9) C56 H56 0.9500 C56 C57 1.394(9) C57 H57 0.9500 C57 C58 1.380(10) C58 H58 0.9500 C58 C59 1.388(10) C59 H59 0.9500 C59 C60 1.387(9) C60 H60 0.9500 C61 C62 1.383(10) C61 C66 1.385(11) C62 H62 0.9500 C62 C63 1.390(12) C63 H63 0.9500 C63 C64 1.379(14) C64 H64 0.9500 C64 C65 1.397(13) C65 H65 0.9500 C65 C66 1.390(12) C66 H66 0.9500 C67 C68 1.373(12) C67 C72 1.386(10) C68 H68 0.9500 C68 C69 1.382(13) C69 H69 0.9500 C69 C70 1.371(15) C70 H70 0.9500 C70 C71 1.395(14) C71 H71 0.9500 C71 C72 1.384(12) C72 H72 0.9500 O1 C73 1.435(5) O1 C80 1.432(5) O1 Li1 2.260(15) O1 C73A 1.435(5) O1 C80A 1.433(5) O2 C74 1.437(5) O2 C75 1.431(5) O2 Li1 2.378(16) O2 C75A 1.433(5) O2 C74A 1.433(5) O3 C76 1.430(5) O3 C77 1.438(5) O3 Li1 2.480(15) O3 C76A 1.436(5) O3 C77A 1.432(5) O4 C78 1.430(5) O4 C79 1.440(5) O4 Li1 2.310(15) O4 C78A 1.435(5) O4 C79A 1.430(5) O5 C81 1.446(5) O5 C88 1.460(5) O5 Li1 2.316(15) O5 C88A 1.449(5) O5 C81A 1.454(5) O6 C82 1.456(5) O6 C83 1.450(5) O6 Li1 2.526(16) O6 C82A 1.450(5) O6 C83A 1.453(5) O7 C84 1.450(5) O7 C85 1.452(5) O7 Li1 2.249(15) O7 C84A 1.451(5) O7 C85A 1.451(5) O8 C86 1.456(5) O8 C87 1.451(5) O8 Li1 2.305(16) O8 C87A 1.454(5) O8 C86A 1.449(5) C73 H73A 0.9900 C73 H73B 0.9900 C73 C74 1.538(9) C74 H74A 0.9900 C74 H74B 0.9900 C75 H75A 0.9900 C75 H75B 0.9900 C75 C76 1.537(9) C76 H76A 0.9900 C76 H76B 0.9900 C77 H77A 0.9900 C77 H77B 0.9900 C77 C78 1.537(9) C78 H78A 0.9900 C78 H78B 0.9900 C79 H79A 0.9900 C79 H79B 0.9900 C79 C80 1.538(8) C80 H80A 0.9900 C80 H80B 0.9900 C81 H81A 0.9900 C81 H81B 0.9900 C81 C82 1.518(9) C82 H82A 0.9900 C82 H82B 0.9900 C83 H83A 0.9900 C83 H83B 0.9900 C83 C84 1.517(9) C84 H84A 0.9900 C84 H84B 0.9900 C85 H85A 0.9900 C85 H85B 0.9900 C85 C86 1.516(8) C86 H86A 0.9900 C86 H86B 0.9900 C87 H87A 0.9900 C87 H87B 0.9900 C87 C88 1.519(9) C88 H88A 0.9900 C88 H88B 0.9900 O9 C89 1.425(10) O9 C96 1.410(10) O9 Li2 2.424(15) O10 C90 1.401(10) O10 C91 1.421(10) O10 Li2 2.425(15) O11 C92 1.399(10) O11 C93 1.434(10) O11 Li2 2.249(14) O12 C94 1.399(9) O12 C95 1.458(10) O12 Li2 2.479(15) O13 C97 1.416(10) O13 C104 1.432(9) O13 Li2 2.355(15) O14 C98 1.421(9) O14 C99 1.426(9) O14 Li2 2.339(15) O15 C100 1.419(8) O15 C101 1.418(9) O15 Li2 2.263(15) O16 C102 1.421(9) O16 C103 1.435(10) O16 Li2 2.294(14) C89 H89A 0.9900 C89 H89B 0.9900 C89 C90 1.496(13) C90 H90A 0.9900 C90 H90B 0.9900 C91 H91A 0.9900 C91 H91B 0.9900 C91 C92 1.492(13) C92 H92A 0.9900 C92 H92B 0.9900 C93 H93A 0.9900 C93 H93B 0.9900 C93 C94 1.476(11) C94 H94A 0.9900 C94 H94B 0.9900 C95 H95A 0.9900 C95 H95B 0.9900 C95 C96 1.470(12) C96 H96A 0.9900 C96 H96B 0.9900 C97 H97A 0.9900 C97 H97B 0.9900 C97 C98 1.499(11) C98 H98A 0.9900 C98 H98B 0.9900 C99 H99A 0.9900 C99 H99B 0.9900 C99 C100 1.502(11) C100 H10A 0.9900 C100 H10B 0.9900 C101 H10C 0.9900 C101 H10D 0.9900 C101 C102 1.504(11) C102 H10E 0.9900 C102 H10F 0.9900 C103 H10G 0.9900 C103 H10H 0.9900 C103 C104 1.495(12) C104 H10I 0.9900 C104 H10J 0.9900 C76A H76C 0.9900 C76A H76D 0.9900 C76A C75A 1.538(9) C75A H75C 0.9900 C75A H75D 0.9900 C78A H78C 0.9900 C78A H78D 0.9900 C78A C77A 1.537(9) C77A H77C 0.9900 C77A H77D 0.9900 C73A H73C 0.9900 C73A H73D 0.9900 C73A C74A 1.538(9) C79A H79C 0.9900 C79A H79D 0.9900 C79A C80A 1.537(9) C74A H74C 0.9900 C74A H74D 0.9900 C80A H80C 0.9900 C80A H80D 0.9900 C88A H88C 0.9900 C88A H88D 0.9900 C88A C87A 1.518(9) C87A H87C 0.9900 C87A H87D 0.9900 C82A H82C 0.9900 C82A H82D 0.9900 C82A C81A 1.517(9) C81A H81C 0.9900 C81A H81D 0.9900 C84A H84C 0.9900 C84A H84D 0.9900 C84A C83A 1.517(9) C83A H83C 0.9900 C83A H83D 0.9900 C86A H86C 0.9900 C86A H86D 0.9900 C86A C85A 1.516(9) C85A H85C 0.9900 C85A H85D 0.9900 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 Sn2 C1 C2 C3 174.4(6) Sn2 C1 C6 C5 -174.2(6) Sn2 C7 C8 C9 171.8(5) Sn2 C7 C12 C11 -171.5(5) Sn3 C13 C14 C15 -177.1(5) Sn3 C13 C18 C17 177.4(6) Sn3 C19 C20 C21 -180.0(6) Sn3 C19 C24 C23 179.8(6) Sn4 C25 C26 C27 -177.1(5) Sn4 C25 C30 C29 177.8(6) Sn4 C31 C32 C33 -179.4(5) Sn4 C31 C36 C35 178.2(5) Sn5 C37 C38 C39 -177.5(7) Sn5 C37 C42 C41 175.7(6) Sn5 C43 C44 C45 -176.7(5) Sn5 C43 C48 C47 176.3(5) Sn6 C49 C50 C51 -175.4(5) Sn6 C49 C54 C53 175.9(6) Sn6 C55 C56 C57 -174.0(6) Sn6 C55 C60 C59 173.8(6) Sn7 C61 C62 C63 173.1(6) Sn7 C61 C66 C65 -174.1(6) Sn7 C67 C68 C69 175.7(9) Sn7 C67 C72 C71 -177.5(7) C1 C2 C3 C4 -0.3(12) C2 C1 C6 C5 1.1(11) C2 C3 C4 C5 0.7(13) C3 C4 C5 C6 -0.1(12) C4 C5 C6 C1 -0.8(12) C6 C1 C2 C3 -0.6(11) C7 C8 C9 C10 -0.6(11) C8 C7 C12 C11 0.9(10) C8 C9 C10 C11 1.3(11) C9 C10 C11 C12 -0.9(11) C10 C11 C12 C7 -0.2(11) C12 C7 C8 C9 -0.5(10) C13 C14 C15 C16 0.7(11) C14 C13 C18 C17 1.5(11) C14 C15 C16 C17 0.0(12) C15 C16 C17 C18 0.0(12) C16 C17 C18 C13 -0.8(11) C18 C13 C14 C15 -1.4(11) C19 C20 C21 C22 -0.4(12) C20 C19 C24 C23 -1.7(11) C20 C21 C22 C23 -0.6(12) C21 C22 C23 C24 0.5(12) C22 C23 C24 C19 0.7(12) C24 C19 C20 C21 1.5(11) C25 C26 C27 C28 -0.8(11) C26 C25 C30 C29 -1.0(11) C26 C27 C28 C29 -1.1(12) C27 C28 C29 C30 1.8(12) C28 C29 C30 C25 -0.8(12) C30 C25 C26 C27 1.8(10) C31 C32 C33 C34 0.4(11) C32 C31 C36 C35 -3.0(10) C32 C33 C34 C35 -1.5(11) C33 C34 C35 C36 0.4(11) C34 C35 C36 C31 1.9(11) C36 C31 C32 C33 1.8(10) C37 C38 C39 C40 1.5(15) C38 C37 C42 C41 -0.2(11) C38 C39 C40 C41 0.4(16) C39 C40 C41 C42 -2.1(15) C40 C41 C42 C37 2.1(13) C42 C37 C38 C39 -1.6(12) C43 C44 C45 C46 0.7(11) C44 C43 C48 C47 -0.7(10) C44 C45 C46 C47 -1.1(11) C45 C46 C47 C48 0.5(11) C46 C47 C48 C43 0.4(11) C48 C43 C44 C45 0.2(10) C49 C50 C51 C52 -0.3(11) C50 C49 C54 C53 0.4(11) C50 C51 C52 C53 0.0(12) C51 C52 C53 C54 0.5(12) C52 C53 C54 C49 -0.7(12) C54 C49 C50 C51 0.1(10) C55 C56 C57 C58 -0.5(12) C56 C55 C60 C59 -1.5(12) C56 C57 C58 C59 0.3(13) C57 C58 C59 C60 -0.7(12) C58 C59 C60 C55 1.3(12) C60 C55 C56 C57 1.0(12) C61 C62 C63 C64 0.5(13) C62 C61 C66 C65 -0.1(12) C62 C63 C64 C65 1.9(14) C63 C64 C65 C66 -3.4(14) C64 C65 C66 C61 2.5(13) C66 C61 C62 C63 -1.5(11) C67 C68 C69 C70 2.5(19) C68 C67 C72 C71 -1.5(14) C68 C69 C70 C71 -3(2) C69 C70 C71 C72 0.9(18) C70 C71 C72 C67 1.2(15) C72 C67 C68 C69 -0.3(16) O1 C73 C74 O2 60.2(14) O1 C73A C74A O2 -62(3) O2 C75 C76 O3 64.3(16) O3 C77 C78 O4 59.6(17) O3 C76A C75A O2 -57(3) O4 C79 C80 O1 51.1(13) O4 C78A C77A O3 -50(4) O4 C79A C80A O1 -74(2) O5 C81 C82 O6 63.0(15) O5 C88A C87A O8 -67(3) O6 C83 C84 O7 63.5(15) O6 C82A C81A O5 -53(3) O7 C85 C86 O8 53.5(14) O7 C84A C83A O6 -60(3) O8 C87 C88 O5 55.7(17) O8 C86A C85A O7 -73(2) C73 O1 C80 C79 -168.5(9) C73 O1 C73A C74A -62(2) C73 O1 C80A C79A -93(2) C74 O2 C75 C76 76.9(16) C74 O2 C75A C76A 146(2) C74 O2 C74A C73A -42.2(11) C75 O2 C74 C73 -165.3(11) C75 O2 C75A C76A -41(5) C75 O2 C74A C73A -109(2) C76 O3 C77 C78 71.0(16) C76 O3 C76A C75A -50.5(17) C76 O3 C77A C78A 136(2) C77 O3 C76 C75 -159.8(10) C77 O3 C76A C75A -97(3) C77 O3 C77A C78A -27.8(16) C78 O4 C79 C80 84.6(13) C78 O4 C78A C77A -79(3) C78 O4 C79A C80A 166.3(19) C79 O4 C78 C77 -168.5(10) C79 O4 C78A C77A -103(3) C79 O4 C79A C80A -40.6(8) C80 O1 C73 C74 91.5(12) C80 O1 C73A C74A 166(2) C80 O1 C80A C79A -82(3) C81 O5 C88 C87 80.9(16) C81 O5 C88A C87A 157(2) C81 O5 C81A C82A -68(3) C82 O6 C83 C84 -155.1(10) C82 O6 C82A C81A -18(2) C82 O6 C83A C84A -88(3) C83 O6 C82 C81 67.8(15) C83 O6 C82A C81A 136.5(19) C83 O6 C83A C84A -51.4(16) C84 O7 C85 C86 -166.1(10) C84 O7 C84A C83A -43(3) C84 O7 C85A C86A -95(3) C85 O7 C84 C83 84.6(14) C85 O7 C84A C83A 158(2) C85 O7 C85A C86A -52.8(13) C86 O8 C87 C88 -163.9(9) C86 O8 C87A C88A -82(3) C86 O8 C86A C85A -45.5(14) C87 O8 C86 C85 86.2(13) C87 O8 C87A C88A -83(3) C87 O8 C86A C85A 162.1(18) C88 O5 C81 C82 -166.7(10) C88 O5 C88A C87A -31.4(9) C88 O5 C81A C82A -95(3) Li1 O1 C73 C74 -51.2(11) Li1 O1 C80 C79 -27.4(12) Li1 O1 C73A C74A 43(3) Li1 O1 C80A C79A 57(2) Li1 O2 C74 C73 -41.2(12) Li1 O2 C75 C76 -47.2(15) Li1 O2 C75A C76A 29(3) Li1 O2 C74A C73A 50(2) Li1 O3 C76 C75 -47.1(12) Li1 O3 C77 C78 -47.1(14) Li1 O3 C76A C75A 54(2) Li1 O3 C77A C78A 27(2) Li1 O4 C78 C77 -41.4(14) Li1 O4 C79 C80 -49.8(11) Li1 O4 C78A C77A 46(3) Li1 O4 C79A C80A 50.7(16) Li1 O5 C81 C82 -46.2(13) Li1 O5 C88 C87 -50.2(15) Li1 O5 C88A C87A 43(2) Li1 O5 C81A C82A 54(3) Li1 O6 C82 C81 -48.9(13) Li1 O6 C83 C84 -43.3(11) Li1 O6 C82A C81A 25(2) Li1 O6 C83A C84A 53(2) Li1 O7 C84 C83 -51.4(13) Li1 O7 C85 C86 -32.6(12) Li1 O7 C84A C83A 34(3) Li1 O7 C85A C86A 68.7(17) Li1 O8 C86 C85 -49.6(11) Li1 O8 C87 C88 -34.7(13) Li1 O8 C87A C88A 56(3) Li1 O8 C86A C85A 40(2) O9 C89 C90 O10 56.5(10) O10 C91 C92 O11 56.1(10) O11 C93 C94 O12 58.6(9) O12 C95 C96 O9 57.4(9) O13 C97 C98 O14 -58.5(9) O14 C99 C100 O15 -55.8(8) O15 C101 C102 O16 -56.2(8) O16 C103 C104 O13 -56.0(9) C89 O9 C96 C95 -167.4(7) C90 O10 C91 C92 78.7(10) C91 O10 C90 C89 -160.7(8) C92 O11 C93 C94 86.9(8) C93 O11 C92 C91 -168.4(7) C94 O12 C95 C96 77.3(9) C95 O12 C94 C93 -160.7(7) C96 O9 C89 C90 87.4(9) C97 O13 C104 C103 163.1(7) C98 O14 C99 C100 -80.7(8) C99 O14 C98 C97 166.2(6) C100 O15 C101 C102 -84.8(8) C101 O15 C100 C99 165.7(6) C102 O16 C103 C104 -82.9(8) C103 O16 C102 C101 165.9(6) C104 O13 C97 C98 -83.4(8) Li2 O9 C89 C90 -45.6(9) Li2 O9 C96 C95 -37.6(9) Li2 O10 C90 C89 -37.9(10) Li2 O10 C91 C92 -48.8(8) Li2 O11 C92 C91 -33.4(10) Li2 O11 C93 C94 -50.7(8) Li2 O12 C94 C93 -37.2(9) Li2 O12 C95 C96 -47.6(8) Li2 O13 C97 C98 44.3(8) Li2 O13 C104 C103 37.4(8) Li2 O14 C98 C97 42.1(8) Li2 O14 C99 C100 45.9(7) Li2 O15 C100 C99 37.1(8) Li2 O15 C101 C102 46.3(8) Li2 O16 C102 C101 37.8(8) Li2 O16 C103 C104 46.6(8) C76A O3 C76 C75 44.9(16) C76A O3 C77 C78 104(3) C76A O3 C77A C78A 162.3(17) C75A O2 C74 C73 -163.0(18) C75A O2 C75 C76 69(6) C75A O2 C74A C73A -96(3) C78A O4 C78 C77 27(2) C78A O4 C79 C80 98(2) C78A O4 C79A C80A 163.7(17) C77A O3 C76 C75 -168.0(16) C77A O3 C77 C78 88(3) C77A O3 C76A C75A -88(3) C73A O1 C73 C74 37(2) C73A O1 C80 C79 -144.5(16) C73A O1 C80A C79A -64(3) C79A O4 C78 C77 -148.0(18) C79A O4 C79 C80 58.2(17) C79A O4 C78A C77A -74(3) C74A O2 C74 C73 61(2) C74A O2 C75 C76 112(2) C74A O2 C75A C76A 174.2(19) C80A O1 C73 C74 96.6(19) C80A O1 C80 C79 20(3) C80A O1 C73A C74A 159(2) C88A O5 C81 C82 -160.9(18) C88A O5 C88 C87 73(2) C88A O5 C81A C82A -78(3) C87A O8 C86 C85 86(2) C87A O8 C87 C88 15(2) C87A O8 C86A C85A 153.9(16) C82A O6 C82 C81 95(4) C82A O6 C83 C84 -166.3(15) C82A O6 C83A C84A -89(3) C81A O5 C81 C82 30.1(16) C81A O5 C88 C87 99(2) C81A O5 C88A C87A 164.6(16) C84A O7 C84 C83 61(5) C84A O7 C85 C86 -158.1(18) C84A O7 C85A C86A -74(3) C83A O6 C82 C81 93(3) C83A O6 C83 C84 45.1(18) C83A O6 C82A C81A 160.5(16) C86A O8 C86 C85 57(2) C86A O8 C87 C88 -150.2(16) C86A O8 C87A C88A -67(3) C85A O7 C84 C83 111(2) C85A O7 C85 C86 38.5(17) C85A O7 C84A C83A 171.5(17) loop_ _smtbx_masks_void_nr _smtbx_masks_void_average_x _smtbx_masks_void_average_y _smtbx_masks_void_average_z _smtbx_masks_void_volume _smtbx_masks_void_count_electrons 1 0.000 0.000 0.500 365.8 188.9 2 0.000 0.500 0.000 365.8 188.9 3 0.500 0.000 0.000 349.0 210.4 4 0.500 0.500 0.500 349.0 210.4