#------------------------------------------------------------------------------ #$Date: 2026-05-11 23:53:49 +0100 (Mon, 11 May 2026) $ #$Revision: 305925 $ #$URL: svn://www.crystallography.net/cod/cif/7/72/10/7721017.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_7721017 loop_ _publ_author_name 'Dollberg, Kevin' 'Lochte, Mark' 'Wei\&s, Pauline' 'Nitzsche, Joel' 'M\'esz\'aros, Katalin' 'von H\"anisch, Carsten' 'Tambornino, Frank' _publ_section_title ; Synthesis of Lewis acid-base adducts between trimesityltrieles and potassium cyanate and its heavier homologues ; _journal_name_full 'Dalton Transactions' _journal_paper_doi 10.1039/D6DT00831C _journal_year 2026 _chemical_formula_moiety 'C28 H33 In N S, C18 H36 K O7.5' _chemical_formula_sum 'C46 H69 In K N O7.5 S' _chemical_formula_weight 942.00 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens geom _audit_creation_date 2026-01-14 _audit_creation_method ; Olex2 1.3 (compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408) ; _audit_update_record ; 2026-04-10 deposited with the CCDC. 2026-05-11 downloaded from the CCDC. ; _cell_angle_alpha 73.966(2) _cell_angle_beta 89.996(2) _cell_angle_gamma 85.199(2) _cell_formula_units_Z 2 _cell_length_a 11.8816(6) _cell_length_b 12.6343(6) _cell_length_c 16.4570(8) _cell_measurement_reflns_used 9995 _cell_measurement_temperature 299.0 _cell_measurement_theta_max 28.155 _cell_measurement_theta_min 2.300 _cell_volume 2365.3(2) _computing_cell_refinement 'SAINT V8.38A (Bruker, 2018)' _computing_data_reduction 'SAINT V8.38A (Bruker, 2018)' _computing_molecular_graphics 'Olex2 1.3 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.3 (Dolomanov et al., 2009)' _computing_structure_refinement 'XL (Sheldrick, 2008)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _diffrn_ambient_temperature 299.0 _diffrn_detector_area_resol_mean 7.9 _diffrn_detector_type 'CCD area detector' _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.993 _diffrn_measurement_device 'three-circle diffractometer' _diffrn_measurement_device_type 'Bruker SMART APEX2 area detector' _diffrn_measurement_method '\w and \f scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0798 _diffrn_reflns_av_unetI/netI 0.0700 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.993 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_number 58372 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.993 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 28.402 _diffrn_reflns_theta_min 2.124 _exptl_absorpt_coefficient_mu 0.680 _exptl_absorpt_correction_T_max 0.7457 _exptl_absorpt_correction_T_min 0.5950 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1027 before and 0.0872 after correction. The Ratio of minimum to maximum transmission is 0.7979. The \l/2 correction factor is Not present. ; _exptl_crystal_colour colourless _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.323 _exptl_crystal_description block _exptl_crystal_F_000 992 _exptl_crystal_size_max 0.075 _exptl_crystal_size_mid 0.05 _exptl_crystal_size_min 0.049 _refine_diff_density_max 1.438 _refine_diff_density_min -1.301 _refine_diff_density_rms 0.111 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.052 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 532 _refine_ls_number_reflns 11794 _refine_ls_number_restraints 75 _refine_ls_restrained_S_all 1.050 _refine_ls_R_factor_all 0.0788 _refine_ls_R_factor_gt 0.0569 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0654P)^2^+3.9918P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1379 _refine_ls_wR_factor_ref 0.1466 _reflns_Friedel_coverage 0.000 _reflns_number_gt 9189 _reflns_number_total 11794 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d6dt00831c2.cif _cod_data_source_block kevin5_0m _cod_original_formula_sum 'C46 H69 In K N O7.50 S' _cod_database_code 7721017 _shelx_shelxl_version_number 2016/6 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_max 0.967 _shelx_estimated_absorpt_t_min 0.951 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups At 1.5 times of: All C(H,H,H) groups 2. Restrained distances O8-C46 = O8-C45 1.44 with sigma of 0.02 C46-C48 = C47-C45 1.53 with sigma of 0.02 C48-C47 1.54 with sigma of 0.02 O8-C48 = O8-C47 = C46-C47 = C48-C45 2.38 with sigma of 0.04 C48-C45 \\sim C46-C47 with sigma of 0.04 O8-C48 \\sim O8-C47 with sigma of 0.04 C46-C48 \\sim C48-C47 \\sim C47-C45 with sigma of 0.02 O8-C46 \\sim O8-C45 with sigma of 0.02 3. Uiso/Uaniso restraints and constraints O8 \\sim C46 \\sim C48 \\sim C47 \\sim C45: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A Uanis(C48) = Uanis(C46) = Uanis(C45) = Uanis(C47) 4. Rigid body (RIGU) restrains O8, C46, C48, C47, C45 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 5. Others Fixed Sof: O8(0.5) C46(0.5) H46A(0.5) H46B(0.5) C48(0.5) H48A(0.5) H48B(0.5) C47(0.5) H47A(0.5) H47B(0.5) C45(0.5) H45A(0.5) H45B(0.5) 6.a Secondary CH2 refined with riding coordinates: C29(H29A,H29B), C38(H38A,H38B), C32(H32A,H32B), C36(H36A,H36B), C35(H35A, H35B), C34(H34A,H34B), C41(H41A,H41B), C40(H40A,H40B), C37(H37A,H37B), C30(H30A,H30B), C31(H31A,H31B), C39(H39A,H39B), C43(H43A,H43B), C33(H33A,H33B), C42(H42A,H42B), C44(H44A,H44B), C46(H46A,H46B), C48(H48A,H48B), C47(H47A, H47B), C45(H45A,H45B) 6.b Aromatic/amide H refined with riding coordinates: C22(H22), C15(H15), C4(H4), C24(H24), C6(H6), C13(H13) 6.c Idealised Me refined as rotating group: C8(H8A,H8B,H8C), C28(H28A,H28B,H28C), C18(H18A,H18B,H18C), C26(H26A,H26B, H26C), C9(H9A,H9B,H9C), C19(H19A,H19B,H19C), C27(H27A,H27B,H27C), C10(H10A, H10B,H10C), C17(H17A,H17B,H17C) ; _shelx_res_file ; TITL kevin5_0m_a.res in P-1 kevin5_0m.res created by SHELXL-2016/6 at 15:42:09 on 14-Jan-2026 REM Old TITL Kevin5_0m in P-1 REM SHELXT solution in P-1 REM R1 0.116, Rweak 0.016, Alpha 0.043, Orientation as input REM Formula found by SHELXT: C47 N4 O4 S K In CELL 0.71073 11.8816 12.6343 16.457 73.966 89.996 85.199 ZERR 2 0.0006 0.0006 0.0008 0.002 0.002 0.002 LATT 1 SFAC C H In K N O S UNIT 92 138 2 2 2 15 2 EQIV $1 -X,2-Y,-Z DFIX 1.44 O8 C46 O8 C45 SIMU O8 C46 C48 C47 C45 SADI 0.04 C48 C45 C46 C47 DFIX 1.53 C46 C48 C47 C45 SADI 0.04 O8 C48 O8 C47 DFIX 1.54 C48 C47 DANG 2.38 O8 C48 O8 C47 C46 C47 C48 C45 SADI C46 C48 C48 C47 C47 C45 RIGU O8 C46 C48 C47 C45 SADI O8 C46 O8 C45 EADP C48 C46 C45 C47 L.S. 20 PLAN 14 SIZE 0.049 0.05 0.075 TEMP 25.85 CONF BIND C3 C4 FREE K1 C44 FREE K1 C40 FREE K1 C33 FREE K1 C48_$1 FREE K1 C47_$1 BOND $H list 4 MORE -1 fmap 2 53 acta REM REM REM WGHT 0.065400 3.991800 FVAR 0.34999 IN1 3 0.624832 0.241156 0.258256 11.00000 0.02545 0.02262 = 0.02357 -0.01161 0.00602 -0.00498 K1 4 0.097528 0.740373 0.201391 11.00000 0.03732 0.03003 = 0.02564 -0.01156 0.00608 -0.00825 S1 7 1.019824 0.221886 0.167497 11.00000 0.03956 0.05523 = 0.07173 -0.01516 0.00973 0.00134 O5 6 0.262544 0.727098 0.084313 11.00000 0.04139 0.03743 = 0.02938 -0.01154 0.00303 0.00586 O4 6 0.281210 0.864236 0.196071 11.00000 0.03837 0.03604 = 0.03493 -0.00822 0.00716 -0.01150 O3 6 0.086076 0.917862 0.270519 11.00000 0.03881 0.04154 = 0.03228 -0.02170 0.00518 -0.00748 O2 6 -0.068156 0.761533 0.318938 11.00000 0.03538 0.05755 = 0.03907 -0.02399 0.00807 -0.01035 O1 6 -0.077125 0.604903 0.223441 11.00000 0.04392 0.04190 = 0.04466 -0.01610 0.00045 -0.01286 O6 6 0.106461 0.568085 0.124059 11.00000 0.05076 0.03882 = 0.04108 -0.01968 -0.00334 0.00048 N1 5 0.792085 0.249872 0.181188 11.00000 0.02561 0.04249 = 0.05514 -0.01882 -0.00878 -0.01086 C11 1 0.499917 0.217075 0.167033 11.00000 0.02438 0.02866 = 0.02584 -0.01245 0.00600 -0.00646 C22 1 0.557779 0.526604 0.369165 11.00000 0.02784 0.03381 = 0.03032 -0.01860 0.00489 -0.00323 AFIX 43 H22 2 0.538405 0.533421 0.422353 11.00000 -1.20000 AFIX 0 C2 1 0.679715 0.102667 0.368656 11.00000 0.03209 0.02281 = 0.02589 -0.01320 0.00821 -0.00388 C16 1 0.391644 0.273854 0.158104 11.00000 0.02947 0.02711 = 0.02737 -0.00558 0.00726 -0.00572 O7 6 0.211342 0.603453 0.332374 11.00000 0.11258 0.04366 = 0.03850 -0.01011 -0.01885 0.01036 C15 1 0.314972 0.266434 0.096591 11.00000 0.02583 0.03031 = 0.03586 -0.00351 0.00305 -0.00778 AFIX 43 H15 2 0.243896 0.304730 0.092255 11.00000 -1.20000 AFIX 0 C4 1 0.816666 0.012388 0.481442 11.00000 0.03527 0.03357 = 0.02752 -0.01698 -0.00046 -0.00072 AFIX 43 H4 2 0.883608 0.013975 0.510195 11.00000 -1.20000 AFIX 0 C20 1 0.604601 0.407366 0.278088 11.00000 0.02545 0.02352 = 0.02780 -0.01302 0.00224 -0.00317 C3 1 0.780374 0.102963 0.413919 11.00000 0.03449 0.02921 = 0.02710 -0.01748 0.00724 -0.00477 C7 1 0.616002 0.010563 0.397016 11.00000 0.02876 0.02757 = 0.02721 -0.01477 0.00597 -0.00222 C24 1 0.596862 0.607020 0.225067 11.00000 0.03081 0.02426 = 0.03304 -0.00642 0.00579 -0.00261 AFIX 43 H24 2 0.605761 0.668974 0.180126 11.00000 -1.20000 AFIX 0 C5 1 0.756260 -0.079924 0.507114 11.00000 0.04590 0.03081 = 0.02427 -0.01137 0.00270 0.00026 C25 1 0.613105 0.503118 0.211542 11.00000 0.02542 0.02863 = 0.02696 -0.01040 0.00552 -0.00345 C21 1 0.576026 0.421432 0.357448 11.00000 0.02526 0.03036 = 0.02645 -0.01214 0.00283 -0.00358 C6 1 0.655307 -0.077979 0.464505 11.00000 0.04332 0.02742 = 0.03102 -0.01505 0.01285 -0.01068 AFIX 43 H6 2 0.612268 -0.138107 0.481684 11.00000 -1.20000 AFIX 0 C13 1 0.446477 0.143463 0.052607 11.00000 0.04101 0.03684 = 0.02945 -0.01844 0.01443 -0.01955 AFIX 43 H13 2 0.464794 0.097467 0.018259 11.00000 -1.20000 AFIX 0 C8 1 0.502907 0.006333 0.355968 11.00000 0.03161 0.02907 = 0.03948 -0.01195 0.00774 -0.00831 AFIX 137 H8A 2 0.514050 0.002724 0.298985 11.00000 -1.50000 H8B 2 0.454870 0.071516 0.355463 11.00000 -1.50000 H8C 2 0.468165 -0.057920 0.387454 11.00000 -1.50000 AFIX 0 C23 1 0.567845 0.621884 0.303129 11.00000 0.02598 0.02920 = 0.03991 -0.01676 0.00552 -0.00366 C28 1 0.634929 0.496616 0.122220 11.00000 0.04713 0.03170 = 0.02468 -0.00657 0.00603 -0.00685 AFIX 137 H28A 2 0.574673 0.462452 0.103315 11.00000 -1.50000 H28B 2 0.705173 0.453493 0.121392 11.00000 -1.50000 H28C 2 0.638760 0.569785 0.085385 11.00000 -1.50000 AFIX 0 C18 1 0.352930 0.342425 0.217213 11.00000 0.03096 0.03892 = 0.03946 -0.01610 0.00287 0.00584 AFIX 137 H18A 2 0.360691 0.297324 0.274698 11.00000 -1.50000 H18B 2 0.275203 0.369698 0.204701 11.00000 -1.50000 H18C 2 0.398430 0.403591 0.209597 11.00000 -1.50000 AFIX 0 C26 1 0.556585 0.323006 0.431583 11.00000 0.05151 0.03282 = 0.02799 -0.01342 0.01319 -0.00473 AFIX 137 H26A 2 0.535247 0.348244 0.479792 11.00000 -1.50000 H26B 2 0.624829 0.274666 0.444841 11.00000 -1.50000 H26C 2 0.497369 0.283777 0.417062 11.00000 -1.50000 AFIX 0 C12 1 0.525199 0.149396 0.113099 11.00000 0.02856 0.03298 = 0.02968 -0.01391 0.01003 -0.01029 C9 1 0.852236 0.199815 0.392591 11.00000 0.03856 0.03484 = 0.03403 -0.01369 -0.00114 -0.00804 AFIX 137 H9A 2 0.906575 0.190422 0.351418 11.00000 -1.50000 H9B 2 0.890881 0.203487 0.442839 11.00000 -1.50000 H9C 2 0.804868 0.267016 0.369979 11.00000 -1.50000 AFIX 0 C1 1 0.876377 0.236054 0.179934 11.00000 0.08899 0.02013 = 0.02354 -0.00755 0.01375 -0.00170 C19 1 0.637119 0.079570 0.121570 11.00000 0.03818 0.04710 = 0.04897 -0.03434 0.00767 -0.00243 AFIX 137 H19A 2 0.628231 0.016577 0.101024 11.00000 -1.50000 H19B 2 0.661162 0.055060 0.179955 11.00000 -1.50000 H19C 2 0.692782 0.122889 0.089089 11.00000 -1.50000 AFIX 0 C29 1 0.275359 0.627635 0.058782 11.00000 0.06492 0.03982 = 0.04416 -0.01714 0.01290 0.01113 AFIX 23 H29A 2 0.317163 0.569741 0.102087 11.00000 -1.20000 H29B 2 0.317155 0.639729 0.006849 11.00000 -1.20000 AFIX 0 C38 1 0.257110 0.973088 0.205246 11.00000 0.04254 0.03892 = 0.03790 -0.01215 -0.00037 -0.01538 AFIX 23 H38A 2 0.216623 1.020073 0.155358 11.00000 -1.20000 H38B 2 0.326979 1.004891 0.211644 11.00000 -1.20000 AFIX 0 C14 1 0.342315 0.202874 0.041314 11.00000 0.03716 0.03625 = 0.03038 -0.00561 0.00526 -0.01961 C32 1 -0.051330 0.502430 0.203815 11.00000 0.04702 0.04206 = 0.06584 -0.02109 -0.00804 -0.01460 AFIX 23 H32A 2 -0.119571 0.465334 0.203768 11.00000 -1.20000 H32B 2 0.001401 0.454529 0.245747 11.00000 -1.20000 AFIX 0 C36 1 0.005559 0.924410 0.333568 11.00000 0.04904 0.05482 = 0.04362 -0.03164 0.00911 -0.00185 AFIX 23 H36A 2 -0.012950 1.000952 0.332747 11.00000 -1.20000 H36B 2 0.036517 0.884388 0.389143 11.00000 -1.20000 AFIX 0 C35 1 -0.098459 0.874698 0.315045 11.00000 0.04008 0.06860 = 0.04294 -0.03441 0.01201 -0.00038 AFIX 23 H35A 2 -0.155598 0.879713 0.356236 11.00000 -1.20000 H35B 2 -0.129010 0.914302 0.259258 11.00000 -1.20000 AFIX 0 C27 1 0.542555 0.734912 0.315695 11.00000 0.04020 0.03035 = 0.05321 -0.02109 0.00690 -0.00110 AFIX 137 H27A 2 0.581564 0.787679 0.274456 11.00000 -1.50000 H27B 2 0.567271 0.733993 0.371441 11.00000 -1.50000 H27C 2 0.462694 0.755185 0.309206 11.00000 -1.50000 AFIX 0 C34 1 -0.163986 0.703605 0.311550 11.00000 0.03580 0.06513 = 0.03920 -0.01492 0.00850 -0.01393 AFIX 23 H34A 2 -0.209462 0.744381 0.262127 11.00000 -1.20000 H34B 2 -0.210179 0.696858 0.361026 11.00000 -1.20000 AFIX 0 C10 1 0.798697 -0.177300 0.578215 11.00000 0.07270 0.04121 = 0.04268 -0.00797 -0.01109 -0.00396 AFIX 137 H10A 2 0.746441 -0.233151 0.586820 11.00000 -1.50000 H10B 2 0.805736 -0.154625 0.628924 11.00000 -1.50000 H10C 2 0.871146 -0.206612 0.564525 11.00000 -1.50000 AFIX 0 C41 1 0.232676 0.487967 0.364557 11.00000 0.05154 0.03933 = 0.04784 -0.01506 -0.00372 0.01030 AFIX 23 H41A 2 0.311373 0.465280 0.357909 11.00000 -1.20000 H41B 2 0.185905 0.450363 0.335105 11.00000 -1.20000 AFIX 0 C40 1 0.365824 0.749903 0.115745 11.00000 0.03424 0.05362 = 0.03876 -0.00568 0.01298 0.00067 AFIX 23 H40A 2 0.425202 0.745354 0.076086 11.00000 -1.20000 H40B 2 0.386315 0.695562 0.169110 11.00000 -1.20000 AFIX 0 C37 1 0.186833 0.965923 0.281583 11.00000 0.04946 0.03461 = 0.03826 -0.01687 -0.00200 -0.00994 AFIX 23 H37A 2 0.228222 0.920888 0.331750 11.00000 -1.20000 H37B 2 0.168647 1.039145 0.288559 11.00000 -1.20000 AFIX 0 C30 1 0.161945 0.593835 0.045362 11.00000 0.06978 0.04326 = 0.03966 -0.02468 0.00298 0.00403 AFIX 23 H30A 2 0.118388 0.653395 0.004548 11.00000 -1.20000 H30B 2 0.169053 0.529709 0.023585 11.00000 -1.20000 AFIX 0 C31 1 -0.000140 0.527037 0.118091 11.00000 0.05837 0.04288 = 0.05467 -0.02481 -0.01850 -0.00204 AFIX 23 H31A 2 0.009404 0.460391 0.099551 11.00000 -1.20000 H31B 2 -0.049089 0.581662 0.077378 11.00000 -1.20000 AFIX 0 C39 1 0.354298 0.863142 0.128279 11.00000 0.04181 0.05633 = 0.03820 -0.00749 0.01354 -0.01686 AFIX 23 H39A 2 0.427885 0.883691 0.140690 11.00000 -1.20000 H39B 2 0.323950 0.916366 0.076974 11.00000 -1.20000 AFIX 0 C17 1 0.257460 0.196923 -0.025682 11.00000 0.04536 0.05574 = 0.04625 -0.01516 -0.00559 -0.01981 AFIX 137 H17A 2 0.288905 0.148061 -0.056918 11.00000 -1.50000 H17B 2 0.239988 0.269364 -0.063495 11.00000 -1.50000 H17C 2 0.189733 0.169573 0.000924 11.00000 -1.50000 AFIX 0 C43 1 0.178475 0.570751 0.475432 11.00000 0.05319 0.05811 = 0.05086 -0.02875 0.00418 -0.00202 AFIX 23 H43A 2 0.097719 0.588516 0.477665 11.00000 -1.20000 H43B 2 0.213965 0.572221 0.528142 11.00000 -1.20000 AFIX 0 C33 1 -0.125319 0.591447 0.303741 11.00000 0.03646 0.05833 = 0.04545 -0.00773 -0.00015 -0.01940 AFIX 23 H33A 2 -0.069802 0.554932 0.347946 11.00000 -1.20000 H33B 2 -0.188729 0.546552 0.309158 11.00000 -1.20000 AFIX 0 C42 1 0.203847 0.460690 0.458339 11.00000 0.09332 0.03917 = 0.04934 -0.00985 0.00364 -0.00470 AFIX 23 H42A 2 0.138739 0.417812 0.469573 11.00000 -1.20000 H42B 2 0.267183 0.419046 0.493313 11.00000 -1.20000 AFIX 0 C44 1 0.228202 0.648592 0.401410 11.00000 0.10405 0.03990 = 0.04613 -0.01157 -0.01578 -0.00136 AFIX 23 H44A 2 0.190042 0.722263 0.390376 11.00000 -1.20000 H44B 2 0.308035 0.652306 0.411436 11.00000 -1.20000 AFIX 0 PART -1 O8 6 0.004990 0.896382 0.062403 10.50000 0.07463 0.07983 = 0.03257 -0.00627 0.00028 0.03180 C46 1 -0.054693 0.996542 0.068439 10.50000 0.03425 0.07078 = 0.05813 -0.00467 0.00136 0.01151 AFIX 23 H46A 2 -0.027466 1.016184 0.117452 10.50000 -1.20000 H46B 2 -0.134714 0.987123 0.074701 10.50000 -1.20000 AFIX 0 C48 1 -0.035986 1.085984 -0.010443 10.50000 0.03425 0.07078 = 0.05813 -0.00467 0.00136 0.01151 AFIX 23 H48A 2 0.009583 1.140241 0.001708 10.50000 -1.20000 H48B 2 -0.107403 1.123016 -0.036021 10.50000 -1.20000 AFIX 0 C47 1 0.026045 1.026090 -0.068916 10.50000 0.03425 0.07078 = 0.05813 -0.00467 0.00136 0.01151 AFIX 23 H47A 2 -0.025972 1.008111 -0.107539 10.50000 -1.20000 H47B 2 0.082996 1.069598 -0.101015 10.50000 -1.20000 AFIX 0 C45 1 0.077648 0.925455 -0.006742 10.50000 0.03425 0.07078 = 0.05813 -0.00467 0.00136 0.01151 AFIX 23 H45A 2 0.088724 0.865387 -0.032831 10.50000 -1.20000 H45B 2 0.150669 0.939300 0.012604 10.50000 -1.20000 AFIX 0 HKLF 4 REM kevin5_0m_a.res in P-1 REM R1 = 0.0569 for 9189 Fo > 4sig(Fo) and 0.0788 for all 11794 data REM 532 parameters refined using 75 restraints END WGHT 0.0651 4.0424 REM Highest difference peak 1.438, deepest hole -1.301, 1-sigma level 0.111 Q1 1 0.5559 0.2771 0.2322 11.00000 0.05 1.44 Q2 1 0.6916 0.2164 0.2979 11.00000 0.05 1.43 Q3 1 0.8135 0.2099 0.1685 11.00000 0.05 1.36 Q4 1 0.7901 0.2951 0.1464 11.00000 0.05 1.21 Q5 1 -0.0261 1.1152 0.0222 11.00000 0.05 1.13 Q6 1 0.7653 0.2382 0.1927 11.00000 0.05 0.89 Q7 1 0.8164 0.2552 0.1988 11.00000 0.05 0.87 Q8 1 0.0341 0.7809 0.1809 11.00000 0.05 0.82 Q9 1 1.0228 0.2189 0.2398 11.00000 0.05 0.63 Q10 1 0.0784 0.9260 0.0794 11.00000 0.05 0.62 Q11 1 0.9742 0.1663 0.2182 11.00000 0.05 0.55 Q12 1 1.0236 0.2549 0.2252 11.00000 0.05 0.52 Q13 1 0.6752 0.3139 0.2570 11.00000 0.05 0.51 Q14 1 0.1245 0.6803 0.2424 11.00000 0.05 0.45 ; _shelx_res_checksum 98272 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group In1 In 0.62483(2) 0.24116(2) 0.25826(2) 0.02267(9) Uani 1 1 d . . . . . K1 K 0.09753(8) 0.74037(7) 0.20139(5) 0.02992(19) Uani 1 1 d . . . . . S1 S 1.01982(12) 0.22189(12) 0.16750(10) 0.0563(4) Uani 1 1 d . . . . . O5 O 0.2625(3) 0.7271(2) 0.08431(18) 0.0362(7) Uani 1 1 d . . . . . O4 O 0.2812(3) 0.8642(2) 0.19607(18) 0.0363(7) Uani 1 1 d . . . . . O3 O 0.0861(3) 0.9179(2) 0.27052(18) 0.0350(7) Uani 1 1 d . . . . . O2 O -0.0682(3) 0.7615(3) 0.3189(2) 0.0415(7) Uani 1 1 d . . . . . O1 O -0.0771(3) 0.6049(3) 0.2234(2) 0.0421(7) Uani 1 1 d . . . . . O6 O 0.1065(3) 0.5681(3) 0.1241(2) 0.0421(7) Uani 1 1 d . . . . . N1 N 0.7921(3) 0.2499(3) 0.1812(3) 0.0396(9) Uani 1 1 d . . . . . C11 C 0.4999(3) 0.2171(3) 0.1670(2) 0.0251(8) Uani 1 1 d . . . . . C22 C 0.5578(3) 0.5266(3) 0.3692(3) 0.0287(8) Uani 1 1 d . . . . . H22 H 0.538405 0.533421 0.422353 0.034 Uiso 1 1 calc R U . . . C2 C 0.6797(3) 0.1027(3) 0.3687(2) 0.0256(8) Uani 1 1 d . . . . . C16 C 0.3916(3) 0.2739(3) 0.1581(2) 0.0282(8) Uani 1 1 d . . . . . O7 O 0.2113(4) 0.6035(3) 0.3324(2) 0.0662(12) Uani 1 1 d . . . . . C15 C 0.3150(3) 0.2664(3) 0.0966(3) 0.0315(9) Uani 1 1 d . . . . . H15 H 0.243896 0.304730 0.092255 0.038 Uiso 1 1 calc R U . . . C4 C 0.8167(4) 0.0124(3) 0.4814(2) 0.0306(9) Uani 1 1 d . . . . . H4 H 0.883608 0.013975 0.510195 0.037 Uiso 1 1 calc R U . . . C20 C 0.6046(3) 0.4074(3) 0.2781(2) 0.0243(7) Uani 1 1 d . . . . . C3 C 0.7804(3) 0.1030(3) 0.4139(2) 0.0282(8) Uani 1 1 d . . . . . C7 C 0.6160(3) 0.0106(3) 0.3970(2) 0.0264(8) Uani 1 1 d . . . . . C24 C 0.5969(3) 0.6070(3) 0.2251(3) 0.0297(8) Uani 1 1 d . . . . . H24 H 0.605761 0.668974 0.180126 0.036 Uiso 1 1 calc R U . . . C5 C 0.7563(4) -0.0799(3) 0.5071(2) 0.0331(9) Uani 1 1 d . . . . . C25 C 0.6131(3) 0.5031(3) 0.2115(2) 0.0264(8) Uani 1 1 d . . . . . C21 C 0.5760(3) 0.4214(3) 0.3574(2) 0.0264(8) Uani 1 1 d . . . . . C6 C 0.6553(4) -0.0780(3) 0.4645(3) 0.0321(9) Uani 1 1 d . . . . . H6 H 0.612268 -0.138107 0.481684 0.039 Uiso 1 1 calc R U . . . C13 C 0.4465(4) 0.1435(3) 0.0526(2) 0.0330(9) Uani 1 1 d . . . . . H13 H 0.464794 0.097467 0.018259 0.040 Uiso 1 1 calc R U . . . C8 C 0.5029(3) 0.0063(3) 0.3560(3) 0.0326(9) Uani 1 1 d . . . . . H8A H 0.514050 0.002724 0.298985 0.049 Uiso 1 1 calc R U . . . H8B H 0.454870 0.071516 0.355463 0.049 Uiso 1 1 calc R U . . . H8C H 0.468165 -0.057920 0.387454 0.049 Uiso 1 1 calc R U . . . C23 C 0.5678(3) 0.6219(3) 0.3031(3) 0.0302(8) Uani 1 1 d . . . . . C28 C 0.6349(4) 0.4966(4) 0.1222(2) 0.0346(9) Uani 1 1 d . . . . . H28A H 0.574673 0.462452 0.103315 0.052 Uiso 1 1 calc R U . . . H28B H 0.705173 0.453493 0.121392 0.052 Uiso 1 1 calc R U . . . H28C H 0.638760 0.569785 0.085385 0.052 Uiso 1 1 calc R U . . . C18 C 0.3529(4) 0.3424(4) 0.2172(3) 0.0359(9) Uani 1 1 d . . . . . H18A H 0.360691 0.297324 0.274698 0.054 Uiso 1 1 calc R U . . . H18B H 0.275203 0.369698 0.204701 0.054 Uiso 1 1 calc R U . . . H18C H 0.398430 0.403591 0.209597 0.054 Uiso 1 1 calc R U . . . C26 C 0.5566(4) 0.3230(4) 0.4316(3) 0.0364(10) Uani 1 1 d . . . . . H26A H 0.535247 0.348244 0.479792 0.055 Uiso 1 1 calc R U . . . H26B H 0.624829 0.274666 0.444841 0.055 Uiso 1 1 calc R U . . . H26C H 0.497369 0.283777 0.417062 0.055 Uiso 1 1 calc R U . . . C12 C 0.5252(3) 0.1494(3) 0.1131(2) 0.0289(8) Uani 1 1 d . . . . . C9 C 0.8522(4) 0.1998(4) 0.3926(3) 0.0347(9) Uani 1 1 d . . . . . H9A H 0.906575 0.190422 0.351418 0.052 Uiso 1 1 calc R U . . . H9B H 0.890881 0.203487 0.442839 0.052 Uiso 1 1 calc R U . . . H9C H 0.804868 0.267016 0.369979 0.052 Uiso 1 1 calc R U . . . C1 C 0.8764(6) 0.2361(3) 0.1799(3) 0.0441(13) Uani 1 1 d . . . . . C19 C 0.6371(4) 0.0796(4) 0.1216(3) 0.0406(11) Uani 1 1 d . . . . . H19A H 0.628231 0.016577 0.101024 0.061 Uiso 1 1 calc R U . . . H19B H 0.661162 0.055060 0.179955 0.061 Uiso 1 1 calc R U . . . H19C H 0.692782 0.122889 0.089089 0.061 Uiso 1 1 calc R U . . . C29 C 0.2754(5) 0.6276(4) 0.0588(3) 0.0494(13) Uani 1 1 d . . . . . H29A H 0.317163 0.569741 0.102087 0.059 Uiso 1 1 calc R U . . . H29B H 0.317155 0.639729 0.006849 0.059 Uiso 1 1 calc R U . . . C38 C 0.2571(4) 0.9731(4) 0.2052(3) 0.0388(10) Uani 1 1 d . . . . . H38A H 0.216623 1.020073 0.155358 0.047 Uiso 1 1 calc R U . . . H38B H 0.326979 1.004891 0.211644 0.047 Uiso 1 1 calc R U . . . C14 C 0.3423(4) 0.2029(4) 0.0413(3) 0.0344(9) Uani 1 1 d . . . . . C32 C -0.0513(4) 0.5024(4) 0.2038(4) 0.0498(12) Uani 1 1 d . . . . . H32A H -0.119571 0.465334 0.203768 0.060 Uiso 1 1 calc R U . . . H32B H 0.001401 0.454529 0.245747 0.060 Uiso 1 1 calc R U . . . C36 C 0.0056(4) 0.9244(4) 0.3336(3) 0.0457(12) Uani 1 1 d . . . . . H36A H -0.012950 1.000952 0.332747 0.055 Uiso 1 1 calc R U . . . H36B H 0.036517 0.884388 0.389143 0.055 Uiso 1 1 calc R U . . . C35 C -0.0985(4) 0.8747(5) 0.3150(3) 0.0470(12) Uani 1 1 d . . . . . H35A H -0.155598 0.879713 0.356236 0.056 Uiso 1 1 calc R U . . . H35B H -0.129010 0.914302 0.259258 0.056 Uiso 1 1 calc R U . . . C27 C 0.5426(4) 0.7349(4) 0.3157(3) 0.0395(10) Uani 1 1 d . . . . . H27A H 0.581564 0.787679 0.274456 0.059 Uiso 1 1 calc R U . . . H27B H 0.567271 0.733993 0.371441 0.059 Uiso 1 1 calc R U . . . H27C H 0.462694 0.755185 0.309206 0.059 Uiso 1 1 calc R U . . . C34 C -0.1640(4) 0.7036(4) 0.3116(3) 0.0461(12) Uani 1 1 d . . . . . H34A H -0.209462 0.744381 0.262127 0.055 Uiso 1 1 calc R U . . . H34B H -0.210179 0.696858 0.361026 0.055 Uiso 1 1 calc R U . . . C10 C 0.7987(5) -0.1773(4) 0.5782(3) 0.0530(13) Uani 1 1 d . . . . . H10A H 0.746441 -0.233151 0.586820 0.079 Uiso 1 1 calc R U . . . H10B H 0.805736 -0.154625 0.628924 0.079 Uiso 1 1 calc R U . . . H10C H 0.871146 -0.206612 0.564525 0.079 Uiso 1 1 calc R U . . . C41 C 0.2327(5) 0.4880(4) 0.3646(3) 0.0465(11) Uani 1 1 d . . . . . H41A H 0.311373 0.465280 0.357909 0.056 Uiso 1 1 calc R U . . . H41B H 0.185905 0.450363 0.335105 0.056 Uiso 1 1 calc R U . . . C40 C 0.3658(4) 0.7499(4) 0.1157(3) 0.0439(11) Uani 1 1 d . . . . . H40A H 0.425202 0.745354 0.076086 0.053 Uiso 1 1 calc R U . . . H40B H 0.386315 0.695562 0.169110 0.053 Uiso 1 1 calc R U . . . C37 C 0.1868(4) 0.9659(4) 0.2816(3) 0.0391(10) Uani 1 1 d . . . . . H37A H 0.228222 0.920888 0.331750 0.047 Uiso 1 1 calc R U . . . H37B H 0.168647 1.039145 0.288559 0.047 Uiso 1 1 calc R U . . . C30 C 0.1619(5) 0.5938(4) 0.0454(3) 0.0488(12) Uani 1 1 d . . . . . H30A H 0.118388 0.653395 0.004548 0.059 Uiso 1 1 calc R U . . . H30B H 0.169053 0.529709 0.023585 0.059 Uiso 1 1 calc R U . . . C31 C -0.0001(5) 0.5270(4) 0.1181(3) 0.0499(13) Uani 1 1 d . . . . . H31A H 0.009404 0.460391 0.099551 0.060 Uiso 1 1 calc R U . . . H31B H -0.049089 0.581662 0.077378 0.060 Uiso 1 1 calc R U . . . C39 C 0.3543(4) 0.8631(4) 0.1283(3) 0.0458(12) Uani 1 1 d . . . . . H39A H 0.427885 0.883691 0.140690 0.055 Uiso 1 1 calc R U . . . H39B H 0.323950 0.916366 0.076974 0.055 Uiso 1 1 calc R U . . . C17 C 0.2575(4) 0.1969(5) -0.0257(3) 0.0480(12) Uani 1 1 d . . . . . H17A H 0.288905 0.148061 -0.056918 0.072 Uiso 1 1 calc R U . . . H17B H 0.239988 0.269364 -0.063495 0.072 Uiso 1 1 calc R U . . . H17C H 0.189733 0.169573 0.000924 0.072 Uiso 1 1 calc R U . . . C43 C 0.1785(5) 0.5708(5) 0.4754(3) 0.0515(13) Uani 1 1 d . . . . . H43A H 0.097719 0.588516 0.477665 0.062 Uiso 1 1 calc R U . . . H43B H 0.213965 0.572221 0.528142 0.062 Uiso 1 1 calc R U . . . C33 C -0.1253(4) 0.5914(4) 0.3037(3) 0.0472(12) Uani 1 1 d . . . . . H33A H -0.069802 0.554932 0.347946 0.057 Uiso 1 1 calc R U . . . H33B H -0.188729 0.546552 0.309158 0.057 Uiso 1 1 calc R U . . . C42 C 0.2038(6) 0.4607(4) 0.4583(3) 0.0612(15) Uani 1 1 d . . . . . H42A H 0.138739 0.417812 0.469573 0.073 Uiso 1 1 calc R U . . . H42B H 0.267183 0.419046 0.493313 0.073 Uiso 1 1 calc R U . . . C44 C 0.2282(6) 0.6486(5) 0.4014(3) 0.0637(16) Uani 1 1 d . . . . . H44A H 0.190042 0.722263 0.390376 0.076 Uiso 1 1 calc R U . . . H44B H 0.308035 0.652306 0.411436 0.076 Uiso 1 1 calc R U . . . O8 O 0.0050(7) 0.8964(7) 0.0624(5) 0.066(2) Uani 0.5 1 d D U P A -1 C46 C -0.0547(13) 0.9965(11) 0.0684(8) 0.0580(16) Uani 0.5 1 d D U P A -1 H46A H -0.027466 1.016184 0.117452 0.070 Uiso 0.5 1 calc R U P A -1 H46B H -0.134714 0.987123 0.074701 0.070 Uiso 0.5 1 calc R U P A -1 C48 C -0.0360(10) 1.0860(10) -0.0104(8) 0.0580(16) Uani 0.5 1 d D U P A -1 H48A H 0.009583 1.140241 0.001708 0.070 Uiso 0.5 1 calc R U P A -1 H48B H -0.107403 1.123016 -0.036021 0.070 Uiso 0.5 1 calc R U P A -1 C47 C 0.0260(12) 1.0261(12) -0.0689(8) 0.0580(16) Uani 0.5 1 d D U P A -1 H47A H -0.025972 1.008111 -0.107539 0.070 Uiso 0.5 1 calc R U P A -1 H47B H 0.082996 1.069598 -0.101015 0.070 Uiso 0.5 1 calc R U P A -1 C45 C 0.0776(9) 0.9255(10) -0.0067(7) 0.0580(16) Uani 0.5 1 d D U P A -1 H45A H 0.088724 0.865387 -0.032831 0.070 Uiso 0.5 1 calc R U P A -1 H45B H 0.150669 0.939300 0.012604 0.070 Uiso 0.5 1 calc R U P A -1 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 In1 0.02545(14) 0.02262(14) 0.02357(13) -0.01161(10) 0.00602(9) -0.00498(10) K1 0.0373(5) 0.0300(4) 0.0256(4) -0.0116(3) 0.0061(3) -0.0083(4) S1 0.0396(7) 0.0552(8) 0.0717(9) -0.0152(7) 0.0097(6) 0.0013(6) O5 0.0414(17) 0.0374(17) 0.0294(15) -0.0115(13) 0.0030(12) 0.0059(13) O4 0.0384(17) 0.0360(16) 0.0349(16) -0.0082(13) 0.0072(13) -0.0115(13) O3 0.0388(17) 0.0415(17) 0.0323(15) -0.0217(13) 0.0052(12) -0.0075(13) O2 0.0354(17) 0.058(2) 0.0391(17) -0.0240(15) 0.0081(13) -0.0104(15) O1 0.0439(18) 0.0419(18) 0.0447(18) -0.0161(15) 0.0004(14) -0.0129(15) O6 0.051(2) 0.0388(18) 0.0411(17) -0.0197(14) -0.0033(15) 0.0005(15) N1 0.0256(19) 0.042(2) 0.055(2) -0.0188(19) -0.0088(18) -0.0109(17) C11 0.0244(18) 0.029(2) 0.0258(18) -0.0124(15) 0.0060(14) -0.0065(15) C22 0.028(2) 0.034(2) 0.030(2) -0.0186(17) 0.0049(15) -0.0032(16) C2 0.032(2) 0.0228(18) 0.0259(18) -0.0132(15) 0.0082(15) -0.0039(15) C16 0.029(2) 0.027(2) 0.0274(19) -0.0056(16) 0.0073(16) -0.0057(16) O7 0.113(4) 0.044(2) 0.0385(19) -0.0101(16) -0.019(2) 0.010(2) C15 0.026(2) 0.030(2) 0.036(2) -0.0035(17) 0.0031(16) -0.0078(17) C4 0.035(2) 0.034(2) 0.0275(19) -0.0170(17) -0.0005(16) -0.0007(17) C20 0.0255(18) 0.0235(18) 0.0278(18) -0.0130(15) 0.0022(14) -0.0032(15) C3 0.034(2) 0.029(2) 0.0271(19) -0.0175(16) 0.0072(16) -0.0048(17) C7 0.0288(19) 0.028(2) 0.0272(19) -0.0148(16) 0.0060(15) -0.0022(16) C24 0.031(2) 0.0243(19) 0.033(2) -0.0064(16) 0.0058(16) -0.0026(16) C5 0.046(2) 0.031(2) 0.0243(19) -0.0114(16) 0.0027(17) 0.0003(18) C25 0.0254(19) 0.029(2) 0.0270(19) -0.0104(16) 0.0055(15) -0.0034(16) C21 0.0253(19) 0.030(2) 0.0264(19) -0.0121(16) 0.0028(15) -0.0036(16) C6 0.043(2) 0.027(2) 0.031(2) -0.0150(17) 0.0129(18) -0.0107(18) C13 0.041(2) 0.037(2) 0.029(2) -0.0184(18) 0.0144(17) -0.0195(19) C8 0.032(2) 0.029(2) 0.039(2) -0.0119(17) 0.0077(17) -0.0083(17) C23 0.026(2) 0.029(2) 0.040(2) -0.0168(17) 0.0055(16) -0.0037(16) C28 0.047(3) 0.032(2) 0.0247(19) -0.0066(17) 0.0060(18) -0.0068(19) C18 0.031(2) 0.039(2) 0.039(2) -0.0161(19) 0.0029(18) 0.0058(18) C26 0.052(3) 0.033(2) 0.028(2) -0.0134(17) 0.0132(19) -0.005(2) C12 0.029(2) 0.033(2) 0.0297(19) -0.0139(17) 0.0100(16) -0.0103(17) C9 0.039(2) 0.035(2) 0.034(2) -0.0137(18) -0.0011(18) -0.0080(19) C1 0.089(4) 0.020(2) 0.024(2) -0.0075(16) 0.014(2) -0.002(2) C19 0.038(2) 0.047(3) 0.049(3) -0.034(2) 0.008(2) -0.002(2) C29 0.065(3) 0.040(3) 0.044(3) -0.017(2) 0.013(2) 0.011(2) C38 0.043(3) 0.039(2) 0.038(2) -0.0122(19) -0.0004(19) -0.015(2) C14 0.037(2) 0.036(2) 0.030(2) -0.0056(17) 0.0053(17) -0.0196(19) C32 0.047(3) 0.042(3) 0.066(3) -0.021(2) -0.008(2) -0.015(2) C36 0.049(3) 0.055(3) 0.044(3) -0.032(2) 0.009(2) -0.002(2) C35 0.040(3) 0.069(3) 0.043(3) -0.034(2) 0.012(2) 0.000(2) C27 0.040(2) 0.030(2) 0.053(3) -0.021(2) 0.007(2) -0.0011(19) C34 0.036(2) 0.065(3) 0.039(2) -0.015(2) 0.008(2) -0.014(2) C10 0.073(4) 0.041(3) 0.043(3) -0.008(2) -0.011(3) -0.004(3) C41 0.052(3) 0.039(3) 0.048(3) -0.015(2) -0.004(2) 0.010(2) C40 0.034(2) 0.054(3) 0.039(2) -0.006(2) 0.0130(19) 0.001(2) C37 0.049(3) 0.035(2) 0.038(2) -0.0169(19) -0.002(2) -0.010(2) C30 0.070(4) 0.043(3) 0.040(3) -0.025(2) 0.003(2) 0.004(2) C31 0.058(3) 0.043(3) 0.055(3) -0.025(2) -0.019(2) -0.002(2) C39 0.042(3) 0.056(3) 0.038(2) -0.007(2) 0.014(2) -0.017(2) C17 0.045(3) 0.056(3) 0.046(3) -0.015(2) -0.006(2) -0.020(2) C43 0.053(3) 0.058(3) 0.051(3) -0.029(3) 0.004(2) -0.002(3) C33 0.036(3) 0.058(3) 0.045(3) -0.008(2) 0.000(2) -0.019(2) C42 0.093(5) 0.039(3) 0.049(3) -0.010(2) 0.004(3) -0.005(3) C44 0.104(5) 0.040(3) 0.046(3) -0.012(2) -0.016(3) -0.001(3) O8 0.075(6) 0.080(5) 0.033(4) -0.006(4) 0.000(3) 0.032(4) C46 0.034(5) 0.071(4) 0.058(3) -0.005(3) 0.001(3) 0.012(3) C48 0.034(5) 0.071(4) 0.058(3) -0.005(3) 0.001(3) 0.012(3) C47 0.034(5) 0.071(4) 0.058(3) -0.005(3) 0.001(3) 0.012(3) C45 0.034(5) 0.071(4) 0.058(3) -0.005(3) 0.001(3) 0.012(3) 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' In In -0.7276 1.3100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C11 In1 N1 102.03(13) . . ? C2 In1 N1 99.09(14) . . ? C2 In1 C11 119.46(14) . . ? C2 In1 C20 116.84(13) . . ? C20 In1 N1 101.55(13) . . ? C20 In1 C11 113.27(14) . . ? O5 K1 O4 62.32(9) . . ? O5 K1 O2 178.02(10) . . ? O5 K1 O6 60.07(9) . . ? O4 K1 O2 116.06(9) . . ? O4 K1 O6 120.43(10) . . ? O3 K1 O5 118.80(9) . . ? O3 K1 O4 59.24(9) . . ? O3 K1 O2 59.31(9) . . ? O3 K1 O6 177.29(10) . . ? O1 K1 O5 120.06(10) . . ? O1 K1 O4 174.02(10) . . ? O1 K1 O3 119.97(9) . . ? O1 K1 O2 61.68(9) . . ? O1 K1 O6 60.68(10) . . ? O6 K1 O2 121.80(10) . . ? O7 K1 O5 95.41(12) . . ? O7 K1 O4 83.05(12) . . ? O7 K1 O3 94.26(11) . . ? O7 K1 O2 85.41(12) . . ? O7 K1 O1 91.17(13) . . ? O7 K1 O6 88.33(11) . . ? O7 K1 O8 172.5(2) . . ? O8 K1 O5 80.01(17) . . ? O8 K1 O4 89.5(2) . . ? O8 K1 O3 82.9(2) . . ? O8 K1 O2 98.98(18) . . ? O8 K1 O1 96.3(2) . . ? O8 K1 O6 94.5(2) . . ? C29 O5 K1 117.0(3) . . ? C40 O5 K1 108.0(2) . . ? C40 O5 C29 111.2(4) . . ? C38 O4 K1 116.3(2) . . ? C39 O4 K1 114.0(3) . . ? C39 O4 C38 112.0(3) . . ? C36 O3 K1 120.1(3) . . ? C37 O3 K1 119.3(2) . . ? C37 O3 C36 112.3(3) . . ? C35 O2 K1 111.7(2) . . ? C34 O2 K1 112.1(2) . . ? C34 O2 C35 112.4(4) . . ? C32 O1 K1 115.0(3) . . ? C33 O1 K1 111.5(2) . . ? C33 O1 C32 112.8(4) . . ? C30 O6 K1 113.0(3) . . ? C31 O6 K1 113.5(3) . . ? C31 O6 C30 112.2(4) . . ? C1 N1 In1 149.7(4) . . ? C16 C11 In1 120.4(3) . . ? C16 C11 C12 117.0(4) . . ? C12 C11 In1 122.6(3) . . ? C21 C22 H22 119.2 . . ? C21 C22 C23 121.7(3) . . ? C23 C22 H22 119.2 . . ? C3 C2 In1 120.9(3) . . ? C3 C2 C7 117.5(4) . . ? C7 C2 In1 121.6(3) . . ? C11 C16 C18 121.2(4) . . ? C15 C16 C11 121.2(4) . . ? C15 C16 C18 117.6(4) . . ? C41 O7 K1 136.0(3) . . ? C41 O7 C44 106.4(4) . . ? C44 O7 K1 114.5(3) . . ? C16 C15 H15 119.3 . . ? C16 C15 C14 121.4(4) . . ? C14 C15 H15 119.3 . . ? C3 C4 H4 118.9 . . ? C5 C4 H4 118.9 . . ? C5 C4 C3 122.2(4) . . ? C25 C20 In1 121.7(3) . . ? C25 C20 C21 117.2(3) . . ? C21 C20 In1 120.9(3) . . ? C2 C3 C9 122.3(4) . . ? C4 C3 C2 120.2(4) . . ? C4 C3 C9 117.5(4) . . ? C2 C7 C8 121.2(4) . . ? C6 C7 C2 120.4(4) . . ? C6 C7 C8 118.4(3) . . ? C25 C24 H24 118.8 . . ? C23 C24 H24 118.8 . . ? C23 C24 C25 122.5(4) . . ? C4 C5 C10 121.1(4) . . ? C6 C5 C4 117.3(4) . . ? C6 C5 C10 121.6(4) . . ? C20 C25 C28 121.1(3) . . ? C24 C25 C20 120.7(3) . . ? C24 C25 C28 118.1(3) . . ? C22 C21 C20 121.1(4) . . ? C22 C21 C26 117.9(3) . . ? C20 C21 C26 120.9(3) . . ? C7 C6 H6 118.8 . . ? C5 C6 C7 122.4(4) . . ? C5 C6 H6 118.8 . . ? C12 C13 H13 118.6 . . ? C14 C13 H13 118.6 . . ? C14 C13 C12 122.7(4) . . ? C7 C8 H8A 109.5 . . ? C7 C8 H8B 109.5 . . ? C7 C8 H8C 109.5 . . ? H8A C8 H8B 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? C22 C23 C27 121.1(4) . . ? C24 C23 C22 116.8(4) . . ? C24 C23 C27 122.1(4) . . ? C25 C28 H28A 109.5 . . ? C25 C28 H28B 109.5 . . ? C25 C28 H28C 109.5 . . ? H28A C28 H28B 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? C16 C18 H18A 109.5 . . ? C16 C18 H18B 109.5 . . ? C16 C18 H18C 109.5 . . ? H18A C18 H18B 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C21 C26 H26A 109.5 . . ? C21 C26 H26B 109.5 . . ? C21 C26 H26C 109.5 . . ? H26A C26 H26B 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? C11 C12 C19 120.8(4) . . ? C13 C12 C11 120.3(4) . . ? C13 C12 C19 118.9(4) . . ? C3 C9 H9A 109.5 . . ? C3 C9 H9B 109.5 . . ? C3 C9 H9C 109.5 . . ? H9A C9 H9B 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? N1 C1 S1 174.1(5) . . ? C12 C19 H19A 109.5 . . ? C12 C19 H19B 109.5 . . ? C12 C19 H19C 109.5 . . ? H19A C19 H19B 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? O5 C29 H29A 109.9 . . ? O5 C29 H29B 109.9 . . ? O5 C29 C30 108.9(4) . . ? H29A C29 H29B 108.3 . . ? C30 C29 H29A 109.9 . . ? C30 C29 H29B 109.9 . . ? O4 C38 H38A 110.0 . . ? O4 C38 H38B 110.0 . . ? O4 C38 C37 108.7(3) . . ? H38A C38 H38B 108.3 . . ? C37 C38 H38A 110.0 . . ? C37 C38 H38B 110.0 . . ? C15 C14 C17 120.3(4) . . ? C13 C14 C15 117.3(4) . . ? C13 C14 C17 122.3(4) . . ? O1 C32 H32A 110.1 . . ? O1 C32 H32B 110.1 . . ? O1 C32 C31 107.9(4) . . ? H32A C32 H32B 108.4 . . ? C31 C32 H32A 110.1 . . ? C31 C32 H32B 110.1 . . ? O3 C36 H36A 110.1 . . ? O3 C36 H36B 110.1 . . ? O3 C36 C35 108.2(3) . . ? H36A C36 H36B 108.4 . . ? C35 C36 H36A 110.1 . . ? C35 C36 H36B 110.1 . . ? O2 C35 C36 108.3(4) . . ? O2 C35 H35A 110.0 . . ? O2 C35 H35B 110.0 . . ? C36 C35 H35A 110.0 . . ? C36 C35 H35B 110.0 . . ? H35A C35 H35B 108.4 . . ? C23 C27 H27A 109.5 . . ? C23 C27 H27B 109.5 . . ? C23 C27 H27C 109.5 . . ? H27A C27 H27B 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? O2 C34 H34A 109.8 . . ? O2 C34 H34B 109.8 . . ? O2 C34 C33 109.5(4) . . ? H34A C34 H34B 108.2 . . ? C33 C34 H34A 109.8 . . ? C33 C34 H34B 109.8 . . ? C5 C10 H10A 109.5 . . ? C5 C10 H10B 109.5 . . ? C5 C10 H10C 109.5 . . ? H10A C10 H10B 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? O7 C41 H41A 110.5 . . ? O7 C41 H41B 110.5 . . ? O7 C41 C42 106.0(4) . . ? H41A C41 H41B 108.7 . . ? C42 C41 H41A 110.5 . . ? C42 C41 H41B 110.5 . . ? O5 C40 H40A 109.7 . . ? O5 C40 H40B 109.7 . . ? O5 C40 C39 109.8(4) . . ? H40A C40 H40B 108.2 . . ? C39 C40 H40A 109.7 . . ? C39 C40 H40B 109.7 . . ? O3 C37 C38 108.4(3) . . ? O3 C37 H37A 110.0 . . ? O3 C37 H37B 110.0 . . ? C38 C37 H37A 110.0 . . ? C38 C37 H37B 110.0 . . ? H37A C37 H37B 108.4 . . ? O6 C30 C29 108.5(4) . . ? O6 C30 H30A 110.0 . . ? O6 C30 H30B 110.0 . . ? C29 C30 H30A 110.0 . . ? C29 C30 H30B 110.0 . . ? H30A C30 H30B 108.4 . . ? O6 C31 C32 108.0(4) . . ? O6 C31 H31A 110.1 . . ? O6 C31 H31B 110.1 . . ? C32 C31 H31A 110.1 . . ? C32 C31 H31B 110.1 . . ? H31A C31 H31B 108.4 . . ? O4 C39 C40 109.5(4) . . ? O4 C39 H39A 109.8 . . ? O4 C39 H39B 109.8 . . ? C40 C39 H39A 109.8 . . ? C40 C39 H39B 109.8 . . ? H39A C39 H39B 108.2 . . ? C14 C17 H17A 109.5 . . ? C14 C17 H17B 109.5 . . ? C14 C17 H17C 109.5 . . ? H17A C17 H17B 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? H43A C43 H43B 109.1 . . ? C42 C43 H43A 111.2 . . ? C42 C43 H43B 111.2 . . ? C44 C43 H43A 111.2 . . ? C44 C43 H43B 111.2 . . ? C44 C43 C42 102.9(4) . . ? O1 C33 C34 107.7(4) . . ? O1 C33 H33A 110.2 . . ? O1 C33 H33B 110.2 . . ? C34 C33 H33A 110.2 . . ? C34 C33 H33B 110.2 . . ? H33A C33 H33B 108.5 . . ? C41 C42 H42A 110.8 . . ? C41 C42 H42B 110.8 . . ? C43 C42 C41 105.0(4) . . ? C43 C42 H42A 110.8 . . ? C43 C42 H42B 110.8 . . ? H42A C42 H42B 108.8 . . ? O7 C44 C43 104.8(5) . . ? O7 C44 H44A 110.8 . . ? O7 C44 H44B 110.8 . . ? C43 C44 H44A 110.8 . . ? C43 C44 H44B 110.8 . . ? H44A C44 H44B 108.9 . . ? C46 O8 K1 122.0(7) . . ? C45 O8 K1 115.0(6) . . ? C45 O8 C46 106.7(10) . . ? O8 C46 H46A 110.0 . . ? O8 C46 H46B 110.0 . . ? O8 C46 C48 108.5(9) . . ? H46A C46 H46B 108.4 . . ? C48 C46 H46A 110.0 . . ? C48 C46 H46B 110.0 . . ? C46 C48 H48A 110.8 . . ? C46 C48 H48B 110.8 . . ? C46 C48 C47 104.7(8) . . ? H48A C48 H48B 108.9 . . ? C47 C48 H48A 110.8 . . ? C47 C48 H48B 110.8 . . ? C48 C47 H47A 111.6 . . ? C48 C47 H47B 111.6 . . ? H47A C47 H47B 109.4 . . ? C45 C47 C48 101.1(9) . . ? C45 C47 H47A 111.6 . . ? C45 C47 H47B 111.6 . . ? O8 C45 C47 108.7(10) . . ? O8 C45 H45A 109.9 . . ? O8 C45 H45B 109.9 . . ? C47 C45 H45A 109.9 . . ? C47 C45 H45B 109.9 . . ? H45A C45 H45B 108.3 . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag In1 N1 2.351(4) . ? In1 C11 2.208(4) . ? In1 C2 2.200(4) . ? In1 C20 2.206(4) . ? K1 O5 2.776(3) . ? K1 O4 2.778(3) . ? K1 O3 2.775(3) . ? K1 O2 2.808(3) . ? K1 O1 2.760(3) . ? K1 O6 2.804(3) . ? K1 O7 2.649(4) . ? K1 O8 2.734(7) . ? S1 C1 1.717(7) . ? O5 C29 1.428(5) . ? O5 C40 1.414(6) . ? O4 C38 1.430(5) . ? O4 C39 1.416(5) . ? O3 C36 1.426(5) . ? O3 C37 1.420(5) . ? O2 C35 1.429(6) . ? O2 C34 1.427(5) . ? O1 C32 1.428(6) . ? O1 C33 1.413(6) . ? O6 C30 1.422(6) . ? O6 C31 1.422(6) . ? N1 C1 1.003(6) . ? C11 C16 1.407(6) . ? C11 C12 1.409(5) . ? C22 H22 0.9300 . ? C22 C21 1.394(5) . ? C22 C23 1.395(6) . ? C2 C3 1.410(6) . ? C2 C7 1.412(5) . ? C16 C15 1.389(6) . ? C16 C18 1.519(5) . ? O7 C41 1.409(6) . ? O7 C44 1.426(6) . ? C15 H15 0.9300 . ? C15 C14 1.392(6) . ? C4 H4 0.9300 . ? C4 C3 1.395(6) . ? C4 C5 1.386(6) . ? C20 C25 1.401(5) . ? C20 C21 1.404(5) . ? C3 C9 1.512(5) . ? C7 C6 1.389(6) . ? C7 C8 1.516(6) . ? C24 H24 0.9300 . ? C24 C25 1.389(5) . ? C24 C23 1.388(5) . ? C5 C6 1.384(6) . ? C5 C10 1.496(6) . ? C25 C28 1.516(5) . ? C21 C26 1.516(6) . ? C6 H6 0.9300 . ? C13 H13 0.9300 . ? C13 C12 1.387(6) . ? C13 C14 1.377(6) . ? C8 H8A 0.9600 . ? C8 H8B 0.9600 . ? C8 H8C 0.9600 . ? C23 C27 1.505(5) . ? C28 H28A 0.9600 . ? C28 H28B 0.9600 . ? C28 H28C 0.9600 . ? C18 H18A 0.9600 . ? C18 H18B 0.9600 . ? C18 H18C 0.9600 . ? C26 H26A 0.9600 . ? C26 H26B 0.9600 . ? C26 H26C 0.9600 . ? C12 C19 1.517(6) . ? C9 H9A 0.9600 . ? C9 H9B 0.9600 . ? C9 H9C 0.9600 . ? C19 H19A 0.9600 . ? C19 H19B 0.9600 . ? C19 H19C 0.9600 . ? C29 H29A 0.9700 . ? C29 H29B 0.9700 . ? C29 C30 1.482(8) . ? C38 H38A 0.9700 . ? C38 H38B 0.9700 . ? C38 C37 1.494(6) . ? C14 C17 1.515(6) . ? C32 H32A 0.9700 . ? C32 H32B 0.9700 . ? C32 C31 1.499(7) . ? C36 H36A 0.9700 . ? C36 H36B 0.9700 . ? C36 C35 1.500(7) . ? C35 H35A 0.9700 . ? C35 H35B 0.9700 . ? C27 H27A 0.9600 . ? C27 H27B 0.9600 . ? C27 H27C 0.9600 . ? C34 H34A 0.9700 . ? C34 H34B 0.9700 . ? C34 C33 1.492(7) . ? C10 H10A 0.9600 . ? C10 H10B 0.9600 . ? C10 H10C 0.9600 . ? C41 H41A 0.9700 . ? C41 H41B 0.9700 . ? C41 C42 1.531(7) . ? C40 H40A 0.9700 . ? C40 H40B 0.9700 . ? C40 C39 1.496(7) . ? C37 H37A 0.9700 . ? C37 H37B 0.9700 . ? C30 H30A 0.9700 . ? C30 H30B 0.9700 . ? C31 H31A 0.9700 . ? C31 H31B 0.9700 . ? C39 H39A 0.9700 . ? C39 H39B 0.9700 . ? C17 H17A 0.9600 . ? C17 H17B 0.9600 . ? C17 H17C 0.9600 . ? C43 H43A 0.9700 . ? C43 H43B 0.9700 . ? C43 C42 1.500(7) . ? C43 C44 1.495(8) . ? C33 H33A 0.9700 . ? C33 H33B 0.9700 . ? C42 H42A 0.9700 . ? C42 H42B 0.9700 . ? C44 H44A 0.9700 . ? C44 H44B 0.9700 . ? O8 C46 1.426(11) . ? O8 C45 1.413(10) . ? C46 H46A 0.9700 . ? C46 H46B 0.9700 . ? C46 C48 1.498(10) . ? C48 H48A 0.9700 . ? C48 H48B 0.9700 . ? C48 C47 1.533(11) . ? C47 H47A 0.9700 . ? C47 H47B 0.9700 . ? C47 C45 1.480(11) . ? C45 H45A 0.9700 . ? C45 H45B 0.9700 . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag In1 C11 C16 C15 175.0(3) . . . . ? In1 C11 C16 C18 -7.1(5) . . . . ? In1 C11 C12 C13 -175.2(3) . . . . ? In1 C11 C12 C19 6.5(5) . . . . ? In1 C2 C3 C4 -177.1(3) . . . . ? In1 C2 C3 C9 3.4(5) . . . . ? In1 C2 C7 C6 177.0(3) . . . . ? In1 C2 C7 C8 -3.9(5) . . . . ? In1 C20 C25 C24 178.1(3) . . . . ? In1 C20 C25 C28 1.0(5) . . . . ? In1 C20 C21 C22 -176.8(3) . . . . ? In1 C20 C21 C26 -0.9(5) . . . . ? K1 O5 C29 C30 42.3(5) . . . . ? K1 O5 C40 C39 -59.7(4) . . . . ? K1 O4 C38 C37 50.5(4) . . . . ? K1 O4 C39 C40 -38.9(5) . . . . ? K1 O3 C36 C35 -33.5(5) . . . . ? K1 O3 C37 C38 41.4(4) . . . . ? K1 O2 C35 C36 -59.6(4) . . . . ? K1 O2 C34 C33 45.2(4) . . . . ? K1 O1 C32 C31 -50.1(4) . . . . ? K1 O1 C33 C34 57.1(4) . . . . ? K1 O6 C30 C29 54.5(4) . . . . ? K1 O6 C31 C32 -50.5(4) . . . . ? K1 O7 C41 C42 -129.5(5) . . . . ? K1 O7 C44 C43 123.4(4) . . . . ? K1 O8 C46 C48 147.5(10) . . . . ? K1 O8 C45 C47 -167.8(10) . . . . ? O5 C29 C30 O6 -64.2(5) . . . . ? O5 C40 C39 O4 68.9(5) . . . . ? O4 C38 C37 O3 -58.9(5) . . . . ? O3 C36 C35 O2 61.1(5) . . . . ? O2 C34 C33 O1 -70.3(5) . . . . ? O1 C32 C31 O6 67.1(5) . . . . ? C11 C16 C15 C14 -0.2(6) . . . . ? C2 C7 C6 C5 0.7(6) . . . . ? C16 C11 C12 C13 2.0(5) . . . . ? C16 C11 C12 C19 -176.3(4) . . . . ? C16 C15 C14 C13 3.0(6) . . . . ? C16 C15 C14 C17 -179.5(4) . . . . ? O7 C41 C42 C43 -6.2(6) . . . . ? C4 C5 C6 C7 1.8(6) . . . . ? C3 C2 C7 C6 -3.1(5) . . . . ? C3 C2 C7 C8 175.9(3) . . . . ? C3 C4 C5 C6 -1.9(6) . . . . ? C3 C4 C5 C10 178.3(4) . . . . ? C7 C2 C3 C4 3.0(5) . . . . ? C7 C2 C3 C9 -176.5(3) . . . . ? C5 C4 C3 C2 -0.5(6) . . . . ? C5 C4 C3 C9 179.0(4) . . . . ? C25 C20 C21 C22 -0.4(6) . . . . ? C25 C20 C21 C26 175.5(4) . . . . ? C25 C24 C23 C22 1.3(6) . . . . ? C25 C24 C23 C27 -175.7(4) . . . . ? C21 C22 C23 C24 0.0(6) . . . . ? C21 C22 C23 C27 177.1(4) . . . . ? C21 C20 C25 C24 1.8(6) . . . . ? C21 C20 C25 C28 -175.4(4) . . . . ? C8 C7 C6 C5 -178.4(4) . . . . ? C23 C22 C21 C20 -0.5(6) . . . . ? C23 C22 C21 C26 -176.6(4) . . . . ? C23 C24 C25 C20 -2.3(6) . . . . ? C23 C24 C25 C28 175.0(4) . . . . ? C18 C16 C15 C14 -178.2(4) . . . . ? C12 C11 C16 C15 -2.3(5) . . . . ? C12 C11 C16 C18 175.6(4) . . . . ? C12 C13 C14 C15 -3.3(6) . . . . ? C12 C13 C14 C17 179.2(4) . . . . ? C29 O5 C40 C39 170.6(4) . . . . ? C38 O4 C39 C40 -173.7(4) . . . . ? C14 C13 C12 C11 0.8(6) . . . . ? C14 C13 C12 C19 179.2(4) . . . . ? C32 O1 C33 C34 -171.7(4) . . . . ? C36 O3 C37 C38 -170.3(4) . . . . ? C35 O2 C34 C33 172.0(4) . . . . ? C34 O2 C35 C36 173.4(4) . . . . ? C10 C5 C6 C7 -178.4(4) . . . . ? C41 O7 C44 C43 -40.0(6) . . . . ? C40 O5 C29 C30 167.1(4) . . . . ? C37 O3 C36 C35 178.4(4) . . . . ? C30 O6 C31 C32 179.9(4) . . . . ? C31 O6 C30 C29 -175.7(4) . . . . ? C39 O4 C38 C37 -175.9(4) . . . . ? C33 O1 C32 C31 -179.5(4) . . . . ? C42 C43 C44 O7 34.4(6) . . . . ? C44 O7 C41 C42 28.4(6) . . . . ? C44 C43 C42 C41 -16.9(6) . . . . ? O8 C46 C48 C47 8(2) . . . . ? C46 O8 C45 C47 -29.1(13) . . . . ? C46 C48 C47 C45 -24(2) . . . . ? C48 C47 C45 O8 32.7(17) . . . . ? C45 O8 C46 C48 12.4(15) . . . . ?