#------------------------------------------------------------------------------ #$Date: 2014-02-13 12:25:42 +0200 (Thu, 13 Feb 2014) $ #$Revision: 101355 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/33/54/4335426.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_4335426 loop_ _publ_author_name 'Sang Ho Lim' 'Seth M. Cohen' _publ_section_title ; Self-Assembled Supramolecular Clusters Based on Phosphines and Coinage Metals: Tetrahedra, Helicates, and Mesocates ; _journal_name_full 'Inorganic Chemistry' _journal_page_first 7862 _journal_page_last 7872 _journal_paper_doi 10.1021/ic302840x _journal_volume 52 _journal_year 2013 _chemical_formula_moiety 'C264 H180 Cu4 I4 P12, 3(C H2 Cl2)' _chemical_formula_sum 'C267 H186 Cl6 Cu4 I4 P12' _chemical_formula_weight 4740.31 _chemical_name_common CH2Cl2@[Cu4(tppepb)4]I4 _chemical_name_systematic ; ? ; _space_group_IT_number 15 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-97 _cell_angle_alpha 90.00 _cell_angle_beta 114.534(2) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 34.8818(15) _cell_length_b 49.512(2) _cell_length_c 19.2091(9) _cell_measurement_reflns_used 9927 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 50.45 _cell_measurement_theta_min 3.01 _cell_volume 30180(2) _computing_cell_refinement 'Bruker SMART' _computing_data_collection 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _diffrn_ambient_temperature 100(2) _diffrn_measured_fraction_theta_full 0.956 _diffrn_measured_fraction_theta_max 0.956 _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54178 _diffrn_reflns_av_R_equivalents 0.0000 _diffrn_reflns_av_sigmaI/netI 0.0366 _diffrn_reflns_limit_h_max 31 _diffrn_reflns_limit_h_min -34 _diffrn_reflns_limit_k_max 49 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 15310 _diffrn_reflns_theta_full 50.72 _diffrn_reflns_theta_max 50.72 _diffrn_reflns_theta_min 1.78 _exptl_absorpt_coefficient_mu 4.941 _exptl_absorpt_correction_T_max 0.581 _exptl_absorpt_correction_T_min 0.515 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details SADABS _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.043 _exptl_crystal_description block _exptl_crystal_F_000 9592 _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.11 _platon_squeeze_details ; ; _refine_diff_density_max 0.783 _refine_diff_density_min -0.740 _refine_diff_density_rms 0.068 _refine_ls_extinction_method SHELXTL _refine_ls_goodness_of_fit_ref 1.138 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 1222 _refine_ls_number_reflns 15310 _refine_ls_number_restraints 2 _refine_ls_restrained_S_all 1.138 _refine_ls_R_factor_all 0.0734 _refine_ls_R_factor_gt 0.0616 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1236P)^2^+30.8811P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1896 _refine_ls_wR_factor_ref 0.2002 _reflns_number_gt 11800 _reflns_number_total 15310 _reflns_threshold_expression >2sigma(I) _iucr_refine_instructions_details ; TITL sh47 in C2/c CELL 1.54178 34.8818 49.5123 19.2091 90 114.534 90 ZERR 4 0.0015 0.0022 0.0009 0 0.002 0 LATT 7 SYMM -X,+Y,0.5-Z SFAC C H P Cl Cu I UNIT 1068 744 48 24 16 16 DFIX 1.8 Cl1 C1S DFIX 1.8 Cl2 C1S EADP C5A C12A C14A C7A C6A C8A EADP C110 C132 C17A C86 C136 C138 EADP C5B C3 C19 C7B C2 C1 EADP C11B C1A C17B C86B C1B C1C EADP C124 C78 C128 C144 C152 C125 EADP C93A C93 C99 C99A C100 C1D C1E C123 EADP Cl4 Cl4A EADP C45 C45A C54A C54 C4A C4B C62 C62A C50A C50 C97 C97A L.S. 12 SIZE 0.11 0.12 0.15 TEMP -173 BOND $h fmap 2 acta REM C:/frames/sh47/work/sh47-sr.hkl WGHT 0.1236 30.881098 FVAR 0.26549 0.64616 0.55641 0.79967 0.76709 0.6956 0.73692 I2 6 0.23249 -0.50928 -1.53349 11.00000 0.06384 0.10519 0.10144 = -0.04665 0.02908 0.00101 I1 6 0.22865 -0.16683 -0.63550 11.00000 0.14957 0.08281 0.07904 = -0.02680 -0.00335 -0.02317 Cu2 5 0.19814 -0.47500 -1.47684 11.00000 0.04833 0.06326 0.06274 = -0.01496 0.01675 0.00064 Cu1 5 0.18869 -0.20036 -0.74193 11.00000 0.07022 0.06710 0.06259 = -0.02030 0.00767 -0.01135 P4 3 0.15371 -0.49705 -1.43730 11.00000 0.04913 0.05088 0.04934 = -0.00825 0.01373 0.00201 P5 3 0.15787 -0.44277 -1.56030 11.00000 0.05792 0.05434 0.06071 = -0.01030 0.02196 -0.00134 P1 3 0.23487 -0.22356 -0.77638 11.00000 0.06333 0.06099 0.07671 = -0.01629 0.00922 -0.01414 P6 3 0.24770 -0.45221 -1.37715 11.00000 0.04661 0.07220 0.06920 = -0.02135 0.01237 0.00179 P2 3 0.14899 -0.22802 -0.70377 11.00000 0.07798 0.08664 0.06336 = -0.00548 0.00630 -0.01156 P3 3 0.14430 -0.17864 -0.85037 11.00000 0.07031 0.07032 0.05797 = -0.01870 0.00950 -0.00486 C4 1 0.15250 -0.44797 -1.19660 11.00000 0.06161 0.03894 0.05517 = 0.00761 0.02199 0.00936 AFIX 43 H4 2 0.17880 -0.45701 -1.18083 11.00000 -1.20000 AFIX 0 C5 1 0.13991 -0.47855 -1.37330 11.00000 0.05432 0.05303 0.05823 = 0.00866 0.01099 0.00207 C6 1 0.10285 -0.50409 -1.51542 11.00000 0.04622 0.03858 0.05045 = 0.00641 0.01380 0.00477 C7 1 0.10147 -0.50932 -1.58722 11.00000 0.05458 0.04418 0.05344 = -0.01201 0.02178 -0.00230 AFIX 43 H7 2 0.12697 -0.50955 -1.59390 11.00000 -1.20000 AFIX 0 C8 1 0.12305 -0.45034 -1.27253 11.00000 0.05518 0.03986 0.04979 = -0.00610 0.01863 0.00280 C9 1 0.05889 -0.41050 -1.10072 11.00000 0.07481 0.03900 0.05967 = -0.00619 0.02550 -0.00057 AFIX 43 H9 2 0.04250 -0.42571 -1.12630 11.00000 -1.20000 AFIX 0 C10 1 0.16837 -0.52924 -1.38782 11.00000 0.06216 0.05332 0.05489 = -0.00485 0.01553 0.01127 C11 1 0.13274 -0.46520 -1.32692 11.00000 0.05566 0.04899 0.05168 = -0.00192 0.01735 -0.00141 C12 1 0.10553 -0.42028 -1.16560 11.00000 0.07012 0.03483 0.06050 = -0.00866 0.02918 -0.00673 C13 1 0.14446 -0.43300 -1.14456 11.00000 0.06749 0.05490 0.04982 = 0.00379 0.02111 -0.00199 AFIX 43 H13 2 0.16545 -0.43123 -1.09376 11.00000 -1.20000 AFIX 0 C14 1 0.07571 -0.42347 -1.24157 11.00000 0.06427 0.04996 0.05962 = 0.00325 0.02186 0.00391 AFIX 43 H14 2 0.04891 -0.41510 -1.25722 11.00000 -1.20000 AFIX 0 C15 1 0.27346 -0.47216 -1.29258 11.00000 0.04825 0.09036 0.07368 = -0.01475 0.01937 0.00660 C16 1 0.12415 -0.42729 -1.52482 11.00000 0.07301 0.05005 0.06029 = -0.00932 0.02719 -0.00134 C17 1 0.13136 -0.34237 -0.98446 11.00000 0.07041 0.04740 0.06068 = -0.00695 0.03351 -0.00438 C18 1 0.13477 -0.34098 -1.31556 11.00000 0.06043 0.05686 0.05414 = -0.01743 -0.00196 0.00794 C20 1 0.07028 -0.37233 -1.01736 11.00000 0.07956 0.04537 0.06111 = -0.01024 0.03170 -0.00881 AFIX 43 H20 2 0.06162 -0.36116 -0.98632 11.00000 -1.20000 AFIX 0 C21 1 0.06197 -0.41443 -1.48732 11.00000 0.07539 0.04916 0.04908 = 0.00342 0.02618 0.00404 C22 1 0.25006 -0.20471 -0.84268 11.00000 0.04502 0.07189 0.07532 = -0.01199 0.00491 -0.01914 C23 1 0.11893 -0.38229 -1.07127 11.00000 0.06364 0.04157 0.04765 = -0.00134 0.02127 -0.00762 AFIX 43 H23 2 0.14422 -0.37815 -1.07639 11.00000 -1.20000 AFIX 0 C24 1 0.12324 -0.21448 -0.98270 11.00000 0.05541 0.07538 0.06318 = -0.02033 0.00723 0.00125 C25 1 0.20505 -0.40803 -1.33702 11.00000 0.05427 0.06504 0.06289 = -0.01887 0.00781 -0.01129 C26 1 0.06393 -0.51420 -1.64911 11.00000 0.06633 0.04939 0.04902 = -0.00305 0.01314 0.00088 AFIX 43 H26 2 0.06352 -0.51748 -1.69814 11.00000 -1.20000 AFIX 0 C27 1 0.12011 -0.44986 -1.65805 11.00000 0.06429 0.04970 0.05434 = -0.00044 0.01972 -0.00081 C28 1 0.06054 -0.38994 -1.45097 11.00000 0.07348 0.05621 0.08059 = -0.01250 0.03357 0.00243 AFIX 43 H28 2 0.08360 -0.37774 -1.43578 11.00000 -1.20000 AFIX 0 C29 1 0.09507 -0.40459 -1.11060 11.00000 0.06277 0.03735 0.05684 = 0.00236 0.02232 0.00022 C30 1 0.00513 -0.42572 -1.00733 11.00000 0.06805 0.04733 0.06329 = -0.00017 0.02569 0.00232 AFIX 43 H30 2 0.02779 -0.43820 -0.99362 11.00000 -1.20000 AFIX 0 C31 1 0.15032 -0.55325 -1.41922 11.00000 0.10582 0.04286 0.06087 = -0.00389 0.00963 0.01245 AFIX 43 H31 2 0.12977 -0.55373 -1.47066 11.00000 -1.20000 AFIX 0 C32 1 0.11629 -0.30421 -1.24485 11.00000 0.06556 0.06268 0.07088 = -0.02191 -0.00557 0.01392 AFIX 43 H32 2 0.13822 -0.31020 -1.19840 11.00000 -1.20000 AFIX 0 C33 1 0.14390 -0.36222 -1.26517 11.00000 0.06030 0.07114 0.06633 = -0.01747 0.01568 0.00179 AFIX 43 H33 2 0.13437 -0.36172 -1.22549 11.00000 -1.20000 AFIX 0 C34 1 0.26735 -0.16190 -0.87881 11.00000 0.06345 0.09486 0.10127 = -0.01161 0.00550 -0.01121 AFIX 43 H34 2 0.27214 -0.14310 -0.86936 11.00000 -1.20000 AFIX 0 C35 1 0.27221 -0.46710 -1.22413 11.00000 0.06595 0.07899 0.09978 = -0.01839 0.03776 -0.00565 AFIX 43 H35 2 0.25730 -0.45172 -1.21901 11.00000 -1.20000 AFIX 0 C36 1 0.02717 -0.50912 -1.56861 11.00000 0.04633 0.05627 0.05840 = 0.00583 0.01484 0.00706 AFIX 43 H36 2 0.00150 -0.50907 -1.56252 11.00000 -1.20000 AFIX 0 C37 1 0.25833 -0.17749 -0.82886 11.00000 0.05957 0.08128 0.07145 = -0.01137 0.01034 -0.02224 AFIX 43 H37 2 0.25773 -0.16954 -0.78431 11.00000 -1.20000 AFIX 0 C38 1 0.08420 -0.43832 -1.29368 11.00000 0.07304 0.05275 0.04310 = -0.00846 0.02158 -0.00120 AFIX 43 H38 2 0.06328 -0.44033 -1.34445 11.00000 -1.20000 AFIX 0 C39 1 0.04562 -0.39471 -1.05403 11.00000 0.06998 0.03493 0.06460 = -0.00304 0.03176 -0.00570 C40 1 0.20069 -0.52957 -1.31321 11.00000 0.07676 0.05216 0.06882 = 0.00382 0.00474 0.00360 AFIX 43 H40 2 0.21485 -0.51333 -1.29042 11.00000 -1.20000 AFIX 0 C41 1 0.16177 -0.14840 -0.88080 11.00000 0.07852 0.08489 0.05480 = -0.00982 0.00900 -0.01169 C42 1 0.06549 -0.50398 -1.50631 11.00000 0.06823 0.03841 0.05165 = 0.00206 0.02176 0.00875 AFIX 43 H42 2 0.06590 -0.50039 -1.45742 11.00000 -1.20000 AFIX 0 C43 1 0.05763 -0.16638 -0.91801 11.00000 0.07501 0.13676 0.09537 = -0.02087 0.02565 -0.00130 AFIX 43 H43 2 0.05767 -0.17104 -0.96596 11.00000 -1.20000 AFIX 0 C44 1 0.09775 -0.42086 -1.50419 11.00000 0.06379 0.04371 0.05917 = -0.00543 0.01930 0.00601 PART 1 C45 1 0.13963 -0.26010 -1.12189 71.00000 0.05218 0.06180 0.06837 = -0.01918 -0.00098 0.00530 AFIX 43 H45 2 0.16220 -0.26678 -1.13242 71.00000 -1.20000 AFIX 0 PART 0 C46 1 0.10857 -0.24312 -0.78152 11.00000 0.08674 0.11701 0.06904 = 0.00459 0.00464 -0.03738 C47 1 0.16659 -0.38426 -1.27099 11.00000 0.07027 0.05272 0.07114 = -0.00532 0.02490 0.00978 AFIX 43 H47 2 0.17241 -0.39876 -1.23568 11.00000 -1.20000 AFIX 0 C48 1 0.13271 -0.46487 -1.70403 11.00000 0.06015 0.06621 0.06269 = -0.00911 0.02296 0.00622 AFIX 43 H48 2 0.16088 -0.47133 -1.68409 11.00000 -1.20000 AFIX 0 C49 1 0.25215 -0.21613 -0.90665 11.00000 0.04691 0.09081 0.07905 = -0.02827 0.00683 -0.00867 AFIX 43 H49 2 0.24648 -0.23483 -0.91687 11.00000 -1.20000 AFIX 0 PART 1 C50 1 0.07649 -0.24333 -1.08836 71.00000 0.05218 0.06180 0.06837 = -0.01918 -0.00098 0.00530 AFIX 43 H50 2 0.05436 -0.23890 -1.07378 71.00000 -1.20000 AFIX 0 PART 0 C51 1 0.02733 -0.51429 -1.63954 11.00000 0.05117 0.04422 0.05171 = 0.00414 0.00967 0.00567 AFIX 43 H51 2 0.00149 -0.51795 -1.68214 11.00000 -1.20000 AFIX 0 C52 1 0.09198 -0.28173 -1.24405 11.00000 0.06830 0.08499 0.07889 = -0.03291 -0.00304 0.02124 C53 1 0.10614 -0.47104 -1.77844 11.00000 0.09680 0.06068 0.05703 = -0.00165 0.03004 0.00444 AFIX 43 H53 2 0.11594 -0.48156 -1.80912 11.00000 -1.20000 AFIX 0 PART 1 C54 1 0.14742 -0.24389 -1.06064 71.00000 0.05218 0.06180 0.06837 = -0.01918 -0.00098 0.00530 AFIX 43 H54 2 0.17596 -0.24048 -1.02705 71.00000 -1.20000 AFIX 0 PART 0 C55 1 -0.01178 -0.25062 -1.02708 11.00000 0.07856 0.09459 0.09107 = 0.03028 -0.00196 -0.03000 AFIX 43 H55 2 -0.03013 -0.23775 -1.06158 11.00000 -1.20000 AFIX 0 C56 1 0.00750 -0.40132 -1.04215 11.00000 0.07275 0.02985 0.05369 = -0.01033 0.02480 -0.00869 C57 1 0.14938 -0.34166 -1.37222 11.00000 0.08305 0.05826 0.08326 = -0.00124 0.01632 0.01546 AFIX 43 H57 2 0.14355 -0.32700 -1.40702 11.00000 -1.20000 AFIX 0 C58 1 0.21171 -0.55361 -1.27331 11.00000 0.07672 0.08185 0.07845 = 0.01217 0.00442 0.01814 AFIX 43 H58 2 0.23322 -0.55368 -1.22269 11.00000 -1.20000 AFIX 0 C59 1 0.16156 -0.57713 -1.37694 11.00000 0.12797 0.05022 0.08992 = -0.00378 0.00813 0.00566 AFIX 43 H59 2 0.14750 -0.59352 -1.39869 11.00000 -1.20000 AFIX 0 C60 1 0.10686 -0.36610 -1.02518 11.00000 0.06967 0.04876 0.04720 = -0.00987 0.02092 -0.01113 C61 1 0.18876 -0.41585 -1.57026 11.00000 0.08200 0.05907 0.07427 = -0.02323 0.03077 -0.01539 PART 1 C62 1 0.06803 -0.25974 -1.14994 71.00000 0.05218 0.06180 0.06837 = -0.01918 -0.00098 0.00530 AFIX 43 H62 2 0.04009 -0.26597 -1.17863 71.00000 -1.20000 AFIX 0 PART 0 C63 1 0.07565 -0.30922 -1.37883 11.00000 0.09112 0.07005 0.08141 = -0.02929 -0.00527 0.02562 AFIX 43 H63 2 0.06982 -0.31886 -1.42489 11.00000 -1.20000 AFIX 0 C64 1 0.18090 -0.38524 -1.32822 11.00000 0.04333 0.06372 0.06492 = -0.01998 0.00680 -0.00011 C65 1 0.04700 -0.25971 -0.90916 11.00000 0.08048 0.10540 0.07945 = 0.01555 -0.00719 -0.03866 C66 1 0.30129 -0.40947 -1.37325 11.00000 0.08330 0.08984 0.09012 = -0.02523 0.02871 -0.02741 AFIX 43 H66 2 0.28568 -0.39891 -1.35277 11.00000 -1.20000 AFIX 0 C67 1 0.02888 -0.43210 -1.50748 11.00000 0.06232 0.04614 0.06341 = -0.00812 0.02314 -0.00140 AFIX 43 H67 2 0.02957 -0.44871 -1.53165 11.00000 -1.20000 AFIX 0 C68 1 0.01935 -0.24179 -0.96010 11.00000 0.07829 0.10611 0.08608 = 0.01447 0.00891 -0.03353 AFIX 43 H68 2 0.02194 -0.22304 -0.94856 11.00000 -1.20000 AFIX 0 C69 1 0.22573 -0.42133 -1.57653 11.00000 0.10287 0.08805 0.08229 = -0.01646 0.03554 -0.03537 AFIX 43 H69 2 0.23398 -0.43969 -1.57481 11.00000 -1.20000 AFIX 0 C70 1 0.10893 -0.31761 -1.31133 11.00000 0.07301 0.05297 0.06687 = -0.02241 -0.00319 0.01320 C71 1 0.07978 -0.44034 -1.68845 11.00000 0.06724 0.13171 0.07012 = -0.03586 0.00523 0.02536 AFIX 43 H71 2 0.07039 -0.42929 -1.65821 11.00000 -1.20000 AFIX 0 C72 1 0.05901 -0.27403 -1.31208 11.00000 0.08903 0.08364 0.09250 = -0.03899 -0.01934 0.02922 AFIX 43 H72 2 0.04151 -0.25934 -1.31192 11.00000 -1.20000 AFIX 0 C73 1 0.17512 -0.29717 -0.90426 11.00000 0.07227 0.04458 0.07358 = -0.01714 0.02866 -0.01876 C74 1 0.21412 -0.25309 -0.82907 11.00000 0.07043 0.05953 0.08459 = -0.02582 0.01946 -0.01657 C75 1 0.29092 -0.43567 -1.38991 11.00000 0.06064 0.08925 0.08327 = -0.03136 0.01818 -0.00369 C76 1 0.09412 -0.16843 -0.85165 11.00000 0.08210 0.07477 0.07658 = -0.00285 0.03287 0.00840 C77 1 0.22499 -0.42592 -1.34720 11.00000 0.04896 0.06220 0.07240 = -0.02591 0.01030 -0.00984 AFIX 66 C78 1 0.12219 -0.21375 -0.64870 11.00000 0.15056 0.21187 0.12741 = 0.01279 0.07022 0.02154 C128 1 0.08037 -0.21960 -0.66492 11.00000 0.15056 0.21187 0.12741 = 0.01279 0.07022 0.02154 AFIX 43 H128 2 0.06479 -0.23142 -0.70593 11.00000 -1.20000 AFIX 0 AFIX 65 C144 1 0.06133 -0.20817 -0.62114 11.00000 0.15056 0.21187 0.12741 = 0.01279 0.07022 0.02154 AFIX 43 H144 2 0.03275 -0.21217 -0.63223 11.00000 -1.20000 AFIX 0 AFIX 65 C152 1 0.08413 -0.19089 -0.56113 11.00000 0.15056 0.21187 0.12741 = 0.01279 0.07022 0.02154 AFIX 43 H152 2 0.07112 -0.18308 -0.53121 11.00000 -1.20000 AFIX 0 AFIX 65 C125 1 0.12595 -0.18503 -0.54490 11.00000 0.15056 0.21187 0.12741 = 0.01279 0.07022 0.02154 AFIX 43 H125 2 0.14153 -0.17322 -0.50389 11.00000 -1.20000 AFIX 0 AFIX 65 C124 1 0.14499 -0.19647 -0.58868 11.00000 0.15056 0.21187 0.12741 = 0.01279 0.07022 0.02154 AFIX 43 H124 2 0.17357 -0.19246 -0.57759 11.00000 -1.20000 AFIX 0 C79 1 0.19250 -0.57703 -1.30487 11.00000 0.12025 0.06086 0.07744 = 0.00973 0.00931 0.01596 AFIX 43 H79 2 0.20063 -0.59339 -1.27667 11.00000 -1.20000 AFIX 0 C80 1 0.12948 -0.19898 -0.93169 11.00000 0.06387 0.08193 0.06636 = -0.01358 0.00922 0.00158 C81 1 0.02610 -0.38376 -1.43762 11.00000 0.07540 0.04975 0.08208 = -0.00765 0.03872 0.00446 AFIX 43 H81 2 0.02523 -0.36706 -1.41396 11.00000 -1.20000 AFIX 0 C82 1 0.05109 -0.28728 -1.38010 11.00000 0.08063 0.08772 0.07654 = -0.04222 -0.02488 0.03163 C83 1 0.08100 -0.25049 -0.83935 11.00000 0.10165 0.11639 0.06968 = 0.00761 0.01386 -0.04465 C84 1 0.05249 -0.44654 -1.76249 11.00000 0.07426 0.20436 0.07875 = -0.03217 0.01190 0.05027 AFIX 43 H84 2 0.02434 -0.44004 -1.78209 11.00000 -1.20000 AFIX 0 C85 1 0.26247 -0.20038 -0.95582 11.00000 0.05967 0.14279 0.08715 = -0.01020 0.02049 -0.00274 AFIX 43 H85 2 0.26468 -0.20839 -0.99895 11.00000 -1.20000 AFIX 0 C87 1 0.26959 -0.17302 -0.94241 11.00000 0.06550 0.11306 0.09054 = 0.01560 0.02352 -0.00896 AFIX 43 H87 2 0.27595 -0.16205 -0.97680 11.00000 -1.20000 AFIX 0 C88 1 0.06512 -0.46179 -1.80801 11.00000 0.08473 0.07913 0.06219 = -0.00352 0.01591 -0.00838 AFIX 43 H88 2 0.04613 -0.46599 -1.85901 11.00000 -1.20000 AFIX 0 C89 1 0.29393 -0.49570 -1.29905 11.00000 0.07945 0.13071 0.08027 = 0.01143 0.00972 0.03093 AFIX 43 H89 2 0.29490 -0.49961 -1.34671 11.00000 -1.20000 AFIX 0 C91 1 0.17243 -0.36349 -1.37884 11.00000 0.08138 0.07327 0.07138 = -0.01027 0.02429 0.00459 AFIX 43 H91 2 0.18250 -0.36369 -1.41782 11.00000 -1.20000 AFIX 0 PART 1 C93 1 0.11049 -0.31797 -0.98978 51.00000 0.09029 0.05749 0.07916 = -0.01424 0.02986 -0.01288 AFIX 43 H93 2 0.08124 -0.31659 -1.02175 51.00000 -1.20000 AFIX 0 PART 0 C94 1 0.15945 -0.14452 -0.95233 11.00000 0.10431 0.09589 0.08827 = -0.00885 0.02608 -0.03023 AFIX 43 H94 2 0.14849 -0.15836 -0.98967 11.00000 -1.20000 AFIX 0 C95 1 0.19690 -0.27316 -0.86291 11.00000 0.07471 0.08213 0.07884 = -0.00774 0.03041 -0.00673 C96 1 -0.01736 -0.27751 -1.04608 11.00000 0.08696 0.08428 0.09176 = 0.04321 -0.01963 -0.03717 PART 1 C97 1 0.11768 -0.23256 -1.04492 71.00000 0.05218 0.06180 0.06837 = -0.01918 -0.00098 0.00530 PART 0 C98 1 0.31302 -0.45119 -1.42122 11.00000 0.06850 0.10292 0.16226 = -0.03945 0.04886 -0.03278 AFIX 43 H98 2 0.30611 -0.46964 -1.43375 11.00000 -1.20000 AFIX 0 PART 1 C99 1 0.13261 -0.29529 -0.94790 51.00000 0.09029 0.05749 0.07916 = -0.01424 0.02986 -0.01288 AFIX 43 H99 2 0.11816 -0.27884 -0.94992 51.00000 -1.20000 AFIX 0 C100 1 0.17319 -0.34322 -0.94134 41.00000 0.09029 0.05749 0.07916 = -0.01424 0.02986 -0.01288 AFIX 43 H100 2 0.18783 -0.35957 -0.93956 41.00000 -1.20000 AFIX 0 PART 0 C101 1 0.04104 -0.28656 -0.92296 11.00000 0.11241 0.10752 0.09548 = 0.02533 -0.03131 -0.02308 AFIX 43 H101 2 0.05842 -0.29914 -0.88601 11.00000 -1.20000 AFIX 0 C102 1 0.18890 -0.09998 -0.91640 11.00000 0.15222 0.11354 0.11414 = 0.01033 0.00646 -0.05927 AFIX 43 H102 2 0.19719 -0.08322 -0.92993 11.00000 -1.20000 AFIX 0 C103 1 0.31285 -0.51354 -1.23886 11.00000 0.10122 0.14665 0.09442 = 0.00058 0.02328 0.03924 AFIX 43 H103 2 0.32594 -0.52966 -1.24481 11.00000 -1.20000 AFIX 0 C104 1 0.31187 -0.50696 -1.17073 11.00000 0.08136 0.12177 0.13152 = 0.00655 0.00863 0.02216 AFIX 43 H104 2 0.32518 -0.51874 -1.12844 11.00000 -1.20000 AFIX 0 C105 1 0.17993 -0.12786 -0.82595 11.00000 0.17353 0.06752 0.07425 = -0.00913 0.01066 -0.02796 AFIX 43 H105 2 0.18350 -0.13078 -0.77474 11.00000 -1.20000 AFIX 0 C106 1 0.25158 -0.40192 -1.58515 11.00000 0.10502 0.09951 0.10340 = -0.01834 0.04270 -0.03991 AFIX 43 H106 2 0.27620 -0.40663 -1.59198 11.00000 -1.20000 AFIX 0 C107 1 0.33393 -0.39747 -1.38501 11.00000 0.13487 0.13253 0.13774 = -0.04948 0.07078 -0.04967 AFIX 43 H107 2 0.34027 -0.37889 -1.37367 11.00000 -1.20000 AFIX 0 C108 1 0.05630 -0.15161 -0.77962 11.00000 0.15615 0.18480 0.13439 = 0.00542 0.08439 0.05593 AFIX 43 H108 2 0.05574 -0.14607 -0.73270 11.00000 -1.20000 AFIX 0 PART 1 AFIX 66 C110 1 0.17560 -0.25719 -0.65378 31.00000 0.18262 0.08989 0.09992 = 0.01023 -0.01620 -0.00357 C132 1 0.17239 -0.28206 -0.68938 31.00000 0.18262 0.08989 0.09992 = 0.01023 -0.01620 -0.00357 AFIX 43 H132 2 0.15235 -0.28456 -0.74066 31.00000 -1.20000 AFIX 0 AFIX 65 C17A 1 0.19850 -0.30325 -0.64995 31.00000 0.18262 0.08989 0.09992 = 0.01023 -0.01620 -0.00357 AFIX 43 H17A 2 0.19631 -0.32025 -0.67428 31.00000 -1.20000 AFIX 0 AFIX 65 C86 1 0.22782 -0.29959 -0.57492 31.00000 0.18262 0.08989 0.09992 = 0.01023 -0.01620 -0.00357 AFIX 43 H86 2 0.24567 -0.31408 -0.54797 31.00000 -1.20000 AFIX 0 AFIX 65 C136 1 0.23104 -0.27473 -0.53932 31.00000 0.18262 0.08989 0.09992 = 0.01023 -0.01620 -0.00357 AFIX 43 H136 2 0.25108 -0.27222 -0.48804 31.00000 -1.20000 AFIX 0 AFIX 65 C138 1 0.20493 -0.25353 -0.57875 31.00000 0.18262 0.08989 0.09992 = 0.01023 -0.01620 -0.00357 AFIX 43 H138 2 0.20712 -0.23653 -0.55442 31.00000 -1.20000 AFIX 0 PART 0 PART 2 AFIX 66 C11B 1 0.17834 -0.25836 -0.64462 -31.00000 0.18682 0.10949 0.12701 = 0.02802 0.05997 0.01741 C1A 1 0.20926 -0.27092 -0.66105 -31.00000 0.18682 0.10949 0.12701 = 0.02802 0.05997 0.01741 AFIX 43 H1A 2 0.21388 -0.26542 -0.70432 -31.00000 -1.20000 AFIX 0 AFIX 65 C17B 1 0.23341 -0.29153 -0.61416 -31.00000 0.18682 0.10949 0.12701 = 0.02802 0.05997 0.01741 AFIX 43 H17B 2 0.25454 -0.30012 -0.62539 -31.00000 -1.20000 AFIX 0 AFIX 65 C86B 1 0.22665 -0.29958 -0.55085 -31.00000 0.18682 0.10949 0.12701 = 0.02802 0.05997 0.01741 AFIX 43 H86B 2 0.24315 -0.31367 -0.51880 -31.00000 -1.20000 AFIX 0 AFIX 65 C1B 1 0.19573 -0.28702 -0.53442 -31.00000 0.18682 0.10949 0.12701 = 0.02802 0.05997 0.01741 AFIX 43 H1B 2 0.19110 -0.29252 -0.49114 -31.00000 -1.20000 AFIX 0 AFIX 65 C1C 1 0.17157 -0.26641 -0.58130 -31.00000 0.18682 0.10949 0.12701 = 0.02802 0.05997 0.01741 AFIX 43 H1C 2 0.15044 -0.25783 -0.57008 -31.00000 -1.20000 AFIX 0 PART 0 C111 1 0.24051 -0.37592 -1.58349 11.00000 0.17563 0.12531 0.14039 = -0.03493 0.08670 -0.08958 AFIX 43 H111 2 0.25807 -0.36196 -1.58786 11.00000 -1.20000 AFIX 0 C112 1 0.29256 -0.48413 -1.16030 11.00000 0.10720 0.12905 0.08513 = -0.00308 0.03508 -0.00061 AFIX 43 H112 2 0.29287 -0.47992 -1.11182 11.00000 -1.20000 AFIX 0 C113 1 0.20476 -0.36935 -1.57569 11.00000 0.23303 0.07083 0.22626 = -0.01505 0.12244 -0.06516 AFIX 43 H113 2 0.19782 -0.35084 -1.57484 11.00000 -1.20000 AFIX 0 C114 1 0.02090 -0.15053 -0.84709 11.00000 0.10709 0.21022 0.20118 = -0.00510 0.09029 0.04420 AFIX 43 H114 2 -0.00475 -0.14458 -0.84608 11.00000 -1.20000 AFIX 0 C115 1 0.34619 -0.43876 -1.43400 11.00000 0.09295 0.16754 0.18468 = -0.08412 0.06399 -0.04300 AFIX 43 H115 2 0.36093 -0.44876 -1.45734 11.00000 -1.20000 AFIX 0 C116 1 0.17318 -0.12013 -0.97130 11.00000 0.13924 0.14736 0.09765 = 0.00623 0.04233 -0.02639 AFIX 43 H116 2 0.17173 -0.11741 -1.02128 11.00000 -1.20000 AFIX 0 C117 1 0.17798 -0.38896 -1.56889 11.00000 0.14071 0.08247 0.12261 = -0.01431 0.07119 -0.02502 AFIX 43 H117 2 0.15302 -0.38408 -1.56346 11.00000 -1.20000 AFIX 0 C118 1 0.09298 -0.16111 -0.78265 11.00000 0.12266 0.12807 0.10696 = 0.00175 0.05526 0.03593 AFIX 43 H118 2 0.11784 -0.16266 -0.73664 11.00000 -1.20000 AFIX 0 C119 1 0.02099 -0.15746 -0.91393 11.00000 0.09227 0.18185 0.15178 = -0.00050 0.04677 0.01021 AFIX 43 H119 2 -0.00432 -0.15628 -0.95927 11.00000 -1.20000 AFIX 0 C121 1 0.19263 -0.10365 -0.84500 11.00000 0.22872 0.10560 0.07025 = -0.00946 0.01219 -0.06766 AFIX 43 H121 2 0.20388 -0.08978 -0.80785 11.00000 -1.20000 AFIX 0 C122 1 0.35699 -0.41279 -1.41325 11.00000 0.09653 0.20116 0.16362 = -0.05247 0.06997 -0.05736 AFIX 43 H122 2 0.38068 -0.40512 -1.41829 11.00000 -1.20000 AFIX 0 PART 1 C123 1 0.19605 -0.32112 -0.89908 41.00000 0.09029 0.05749 0.07916 = -0.01424 0.02986 -0.01288 AFIX 43 H123 2 0.22534 -0.32262 -0.86754 41.00000 -1.20000 AFIX 0 PART 0 C129 1 0.00887 -0.29594 -0.99250 11.00000 0.12979 0.10610 0.10784 = 0.02926 -0.02862 -0.04033 AFIX 43 H129 2 0.00519 -0.31477 -1.00258 11.00000 -1.20000 AFIX 0 PART 1 C4A 1 0.09784 -0.26688 -1.16953 71.00000 0.05218 0.06180 0.06837 = -0.01918 -0.00098 0.00530 AFIX 66 C5A 1 0.28620 -0.23446 -0.70471 21.00000 0.10303 0.12512 0.11242 = 0.00444 0.00494 0.02230 C12A 1 0.31260 -0.25082 -0.72425 21.00000 0.10303 0.12512 0.11242 = 0.00444 0.00494 0.02230 AFIX 43 H12A 2 0.30454 -0.25605 -0.77600 21.00000 -1.20000 AFIX 0 AFIX 65 C14A 1 0.35081 -0.25951 -0.66805 21.00000 0.10303 0.12512 0.11242 = 0.00444 0.00494 0.02230 AFIX 43 H14A 2 0.36886 -0.27069 -0.68141 21.00000 -1.20000 AFIX 0 AFIX 65 C7A 1 0.36262 -0.25185 -0.59233 21.00000 0.10303 0.12512 0.11242 = 0.00444 0.00494 0.02230 AFIX 43 H7A 2 0.38873 -0.25779 -0.55392 21.00000 -1.20000 AFIX 0 AFIX 65 C6A 1 0.33621 -0.23549 -0.57279 21.00000 0.10303 0.12512 0.11242 = 0.00444 0.00494 0.02230 AFIX 43 H6A 2 0.34428 -0.23025 -0.52104 21.00000 -1.20000 AFIX 0 AFIX 65 C8A 1 0.29800 -0.22680 -0.62899 21.00000 0.10303 0.12512 0.11242 = 0.00444 0.00494 0.02230 AFIX 43 H8A 2 0.27995 -0.21562 -0.61563 21.00000 -1.20000 AFIX 0 PART 0 PART 2 AFIX 66 C5B 1 0.28255 -0.23800 -0.70331 -21.00000 0.06611 0.11534 0.11454 = 0.03583 -0.01813 -0.01786 C3 1 0.28041 -0.26138 -0.66506 -21.00000 0.06611 0.11534 0.11454 = 0.03583 -0.01813 -0.01786 AFIX 43 H3 2 0.25418 -0.27030 -0.67854 -21.00000 -1.20000 AFIX 0 AFIX 65 C19 1 0.31666 -0.27173 -0.60707 -21.00000 0.06611 0.11534 0.11454 = 0.03583 -0.01813 -0.01786 AFIX 43 H19 2 0.31520 -0.28771 -0.58092 -21.00000 -1.20000 AFIX 0 AFIX 65 C7B 1 0.35505 -0.25868 -0.58734 -21.00000 0.06611 0.11534 0.11454 = 0.03583 -0.01813 -0.01786 AFIX 43 H7B 2 0.37982 -0.26575 -0.54771 -21.00000 -1.20000 AFIX 0 AFIX 65 C2 1 0.35718 -0.23530 -0.62560 -21.00000 0.06611 0.11534 0.11454 = 0.03583 -0.01813 -0.01786 AFIX 43 H2 2 0.38342 -0.22638 -0.61212 -21.00000 -1.20000 AFIX 0 AFIX 65 C1 1 0.32093 -0.22495 -0.68359 -21.00000 0.06611 0.11534 0.11454 = 0.03583 -0.01813 -0.01786 AFIX 43 H1 2 0.32239 -0.20897 -0.70973 -21.00000 -1.20000 AFIX 0 PART 0 PART -1 Cl1 4 0.00057 -0.32101 -1.17725 10.50000 0.09827 0.08224 0.09089 = -0.00748 0.03093 0.01029 Cl2 4 -0.01070 -0.36231 -1.28967 10.50000 0.11262 0.10476 0.08097 = -0.02650 0.00703 -0.00070 C1S 1 0.02747 -0.34189 -1.21689 10.50000 0.08055 0.06742 0.10303 = -0.02760 0.00053 -0.01880 AFIX 23 H1SA 2 0.04794 -0.35351 -1.17664 10.50000 -1.20000 H1SB 2 0.04305 -0.33067 -1.23916 10.50000 -1.20000 AFIX 0 PART 0 Cl3 4 0.24033 -0.40210 -0.96862 11.00000 0.17219 0.16586 0.22767 = 0.01410 0.06950 -0.01307 PART 1 Cl4 4 0.31582 -0.43150 -0.88038 61.00000 0.19858 0.37623 0.33919 = 0.18662 0.07609 -0.03448 C2S 1 0.26163 -0.42944 -0.91308 11.00000 0.12513 0.13776 0.30656 = 0.06474 0.01391 -0.02278 AFIX 23 H2SA 2 0.24889 -0.44594 -0.94278 11.00000 -1.20000 H2SB 2 0.25433 -0.42895 -0.86850 11.00000 -1.20000 AFIX 0 PART 0 PART 2 C1D 1 0.14823 -0.34025 -0.90038 -41.00000 0.09029 0.05749 0.07916 = -0.01424 0.02986 -0.01288 AFIX 43 H1D 2 0.14560 -0.35505 -0.87117 -41.00000 -1.20000 AFIX 0 C1E 1 0.16905 -0.31534 -0.86180 -41.00000 0.09029 0.05749 0.07916 = -0.01424 0.02986 -0.01288 AFIX 43 H1E 2 0.17760 -0.31273 -0.80843 -41.00000 -1.20000 AFIX 0 C93A 1 0.13530 -0.32101 -1.01916 -51.00000 0.09029 0.05749 0.07916 = -0.01424 0.02986 -0.01288 AFIX 43 H93A 2 0.12305 -0.32117 -1.07352 -51.00000 -1.20000 AFIX 0 C99A 1 0.15598 -0.29809 -0.98296 -51.00000 0.09029 0.05749 0.07916 = -0.01424 0.02986 -0.01288 AFIX 43 H99A 2 0.15711 -0.28285 -1.01211 -51.00000 -1.20000 AFIX 0 Cl4A 4 0.30006 -0.41093 -0.81868 -61.00000 0.19858 0.37623 0.33919 = 0.18662 0.07609 -0.03448 C4B 1 0.10605 -0.26254 -1.18197 -71.00000 0.05218 0.06180 0.06837 = -0.01918 -0.00098 0.00530 C45A 1 0.14343 -0.24773 -1.14227 -71.00000 0.05218 0.06180 0.06837 = -0.01918 -0.00098 0.00530 AFIX 43 H45A 2 0.16533 -0.24867 -1.15940 -71.00000 -1.20000 AFIX 0 C62A 1 0.06813 -0.25090 -1.16640 -71.00000 0.05218 0.06180 0.06837 = -0.01918 -0.00098 0.00530 AFIX 43 H62A 2 0.04085 -0.25595 -1.20265 -71.00000 -1.20000 AFIX 0 C50A 1 0.06889 -0.23484 -1.10907 -71.00000 0.05218 0.06180 0.06837 = -0.01918 -0.00098 0.00530 AFIX 43 H50A 2 0.04454 -0.22641 -1.10858 -71.00000 -1.20000 AFIX 0 C97A 1 0.10936 -0.23189 -1.05034 -71.00000 0.05218 0.06180 0.06837 = -0.01918 -0.00098 0.00530 C54A 1 0.14932 -0.23180 -1.07888 -71.00000 0.05218 0.06180 0.06837 = -0.01918 -0.00098 0.00530 AFIX 43 H54A 2 0.17422 -0.22150 -1.05316 -71.00000 -1.20000 AFIX 0 HKLF 4 END ; _[local]_cod_data_source_file ic302840x_si_002_01.cif _[local]_cod_data_source_block CH2Cl2@[Cu4[tppepb]4]I4 _[local]_cod_cif_authors_sg_H-M 'C 2/c' _cod_database_code 4335426 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group I2 I 0.232494(14) -0.509279(11) -1.53349(3) 0.0919(2) Uani 1 1 d . . . I1 I 0.22865(2) -0.166829(12) -0.63550(3) 0.1208(3) Uani 1 1 d . . . Cu2 Cu 0.19814(2) -0.475000(18) -1.47684(5) 0.0602(3) Uani 1 1 d . . . Cu1 Cu 0.18869(3) -0.20036(2) -0.74193(5) 0.0733(3) Uani 1 1 d . C . P4 P 0.15370(5) -0.49705(3) -1.43730(8) 0.0520(4) Uani 1 1 d . . . P5 P 0.15787(5) -0.44277(3) -1.56030(9) 0.0585(4) Uani 1 1 d . . . P1 P 0.23487(5) -0.22356(4) -0.77638(10) 0.0737(5) Uani 1 1 d . . . P6 P 0.24770(5) -0.45221(4) -1.37715(9) 0.0666(5) Uani 1 1 d . . . P2 P 0.14899(6) -0.22802(4) -0.70377(10) 0.0837(6) Uani 1 1 d . . . P3 P 0.14430(5) -0.17864(4) -0.85037(9) 0.0719(5) Uani 1 1 d . . . C4 C 0.15250(18) -0.44797(11) -1.1966(3) 0.0527(15) Uani 1 1 d . . . H4 H 0.1788 -0.4570 -1.1808 0.063 Uiso 1 1 calc R . . C5 C 0.13991(18) -0.47855(13) -1.3733(4) 0.0593(16) Uani 1 1 d . . . C6 C 0.10285(17) -0.50409(11) -1.5154(3) 0.0472(14) Uani 1 1 d . . . C7 C 0.10147(18) -0.50932(11) -1.5872(3) 0.0510(15) Uani 1 1 d . . . H7 H 0.1270 -0.5095 -1.5939 0.061 Uiso 1 1 calc R . . C8 C 0.12305(18) -0.45034(11) -1.2725(3) 0.0493(14) Uani 1 1 d . . . C9 C 0.0589(2) -0.41050(12) -1.1007(3) 0.0586(16) Uani 1 1 d . . . H9 H 0.0425 -0.4257 -1.1263 0.070 Uiso 1 1 calc R . . C10 C 0.16837(19) -0.52924(13) -1.3878(3) 0.0597(16) Uani 1 1 d . . . C11 C 0.13274(18) -0.46519(13) -1.3269(3) 0.0538(15) Uani 1 1 d . . . C12 C 0.10553(19) -0.42027(11) -1.1656(3) 0.0545(15) Uani 1 1 d . . . C13 C 0.14446(19) -0.43300(12) -1.1446(3) 0.0585(16) Uani 1 1 d . . . H13 H 0.1654 -0.4312 -1.0938 0.070 Uiso 1 1 calc R . . C14 C 0.07571(19) -0.42347(12) -1.2416(3) 0.0592(16) Uani 1 1 d . . . H14 H 0.0489 -0.4151 -1.2572 0.071 Uiso 1 1 calc R . . C15 C 0.27346(19) -0.47216(16) -1.2926(4) 0.0728(19) Uani 1 1 d . . . C16 C 0.1242(2) -0.42729(13) -1.5248(3) 0.0613(16) Uani 1 1 d . . . C17 C 0.13136(19) -0.34237(12) -0.9845(3) 0.0574(16) Uani 1 1 d . . . C18 C 0.13477(19) -0.34098(14) -1.3156(4) 0.0658(18) Uani 1 1 d . A . C20 C 0.0703(2) -0.37233(12) -1.0174(3) 0.0612(17) Uani 1 1 d . . . H20 H 0.0616 -0.3612 -0.9863 0.073 Uiso 1 1 calc R B . C21 C 0.0620(2) -0.41443(13) -1.4873(3) 0.0578(16) Uani 1 1 d . . . C22 C 0.25006(18) -0.20471(15) -0.8427(4) 0.0708(19) Uani 1 1 d . D . C23 C 0.11893(18) -0.38229(11) -1.0713(3) 0.0516(15) Uani 1 1 d . . . H23 H 0.1442 -0.3781 -1.0764 0.062 Uiso 1 1 calc R B . C24 C 0.12324(19) -0.21448(15) -0.9827(4) 0.0705(18) Uani 1 1 d . . . C25 C 0.2051(2) -0.40803(15) -1.3370(4) 0.0663(18) Uani 1 1 d . . . C26 C 0.0639(2) -0.51420(11) -1.6491(3) 0.0585(16) Uani 1 1 d . . . H26 H 0.0635 -0.5175 -1.6981 0.070 Uiso 1 1 calc R . . C27 C 0.12011(19) -0.44986(12) -1.6581(3) 0.0578(16) Uani 1 1 d . . . C28 C 0.0605(2) -0.38994(14) -1.4510(4) 0.0696(18) Uani 1 1 d . . . H28 H 0.0836 -0.3777 -1.4358 0.083 Uiso 1 1 calc R . . C29 C 0.09507(19) -0.40459(11) -1.1106(3) 0.0532(15) Uani 1 1 d . B . C30 C 0.0051(2) -0.42572(12) -1.0073(3) 0.0601(16) Uani 1 1 d . . . H30 H 0.0278 -0.4382 -0.9936 0.072 Uiso 1 1 calc R . . C31 C 0.1503(2) -0.55325(14) -1.4192(4) 0.078(2) Uani 1 1 d . . . H31 H 0.1298 -0.5537 -1.4707 0.094 Uiso 1 1 calc R . . C32 C 0.1163(2) -0.30421(14) -1.2449(4) 0.078(2) Uani 1 1 d . A . H32 H 0.1382 -0.3102 -1.1984 0.093 Uiso 1 1 calc R . . C33 C 0.14390(19) -0.36222(15) -1.2652(4) 0.0695(18) Uani 1 1 d . . . H33 H 0.1344 -0.3617 -1.2255 0.083 Uiso 1 1 calc R . . C34 C 0.2673(2) -0.16191(19) -0.8788(6) 0.096(3) Uani 1 1 d . D . H34 H 0.2721 -0.1431 -0.8694 0.115 Uiso 1 1 calc R . . C35 C 0.2722(2) -0.46710(16) -1.2241(5) 0.080(2) Uani 1 1 d . . . H35 H 0.2573 -0.4517 -1.2190 0.097 Uiso 1 1 calc R . . C36 C 0.02717(18) -0.50912(12) -1.5686(3) 0.0560(16) Uani 1 1 d . . . H36 H 0.0015 -0.5091 -1.5625 0.067 Uiso 1 1 calc R . . C37 C 0.2583(2) -0.17749(17) -0.8289(4) 0.076(2) Uani 1 1 d . . . H37 H 0.2577 -0.1695 -0.7843 0.092 Uiso 1 1 calc R D . C38 C 0.0842(2) -0.43832(12) -1.2937(3) 0.0571(16) Uani 1 1 d . . . H38 H 0.0633 -0.4403 -1.3444 0.069 Uiso 1 1 calc R . . C39 C 0.04562(19) -0.39471(12) -1.0540(3) 0.0552(16) Uani 1 1 d . B . C40 C 0.2007(2) -0.52957(14) -1.3132(4) 0.0744(19) Uani 1 1 d . . . H40 H 0.2149 -0.5133 -1.2904 0.089 Uiso 1 1 calc R . . C41 C 0.1618(2) -0.14840(15) -0.8808(4) 0.079(2) Uani 1 1 d . C . C42 C 0.06549(19) -0.50398(11) -1.5063(3) 0.0538(16) Uani 1 1 d . . . H42 H 0.0659 -0.5004 -1.4574 0.065 Uiso 1 1 calc R . . C43 C 0.0576(3) -0.16638(19) -0.9180(5) 0.106(3) Uani 1 1 d . . . H43 H 0.0577 -0.1710 -0.9660 0.127 Uiso 1 1 calc R C . C44 C 0.0978(2) -0.42086(12) -1.5042(3) 0.0576(16) Uani 1 1 d . . . C45 C 0.1396(3) -0.2601(3) -1.1219(6) 0.0695(14) Uani 0.737(17) 1 d P A 1 H45 H 0.1622 -0.2668 -1.1324 0.083 Uiso 0.737(17) 1 calc PR A 1 C46 C 0.1086(3) -0.24312(18) -0.7815(5) 0.100(3) Uani 1 1 d . C . C47 C 0.1666(2) -0.38426(13) -1.2710(4) 0.0662(17) Uani 1 1 d . . . H47 H 0.1724 -0.3988 -1.2357 0.079 Uiso 1 1 calc R . . C48 C 0.1327(2) -0.46487(13) -1.7040(4) 0.0639(17) Uani 1 1 d . . . H48 H 0.1609 -0.4713 -1.6841 0.077 Uiso 1 1 calc R . . C49 C 0.25215(19) -0.21613(17) -0.9067(5) 0.079(2) Uani 1 1 d . . . H49 H 0.2465 -0.2348 -0.9169 0.094 Uiso 1 1 calc R D . C50 C 0.0765(3) -0.2433(2) -1.0884(6) 0.0695(14) Uani 0.737(17) 1 d P A 1 H50 H 0.0544 -0.2389 -1.0738 0.083 Uiso 0.737(17) 1 calc PR A 1 C51 C 0.02733(19) -0.51429(11) -1.6395(3) 0.0529(15) Uani 1 1 d . . . H51 H 0.0015 -0.5179 -1.6821 0.064 Uiso 1 1 calc R . . C52 C 0.0920(2) -0.28173(16) -1.2441(4) 0.089(2) Uani 1 1 d . . . C53 C 0.1061(2) -0.47104(13) -1.7784(4) 0.0721(19) Uani 1 1 d . . . H53 H 0.1159 -0.4816 -1.8091 0.087 Uiso 1 1 calc R . . C54 C 0.1474(3) -0.2439(3) -1.0606(6) 0.0695(14) Uani 0.737(17) 1 d P A 1 H54 H 0.1760 -0.2405 -1.0270 0.083 Uiso 0.737(17) 1 calc PR A 1 C55 C -0.0118(2) -0.25062(19) -1.0271(4) 0.101(3) Uani 1 1 d . . . H55 H -0.0301 -0.2378 -1.0616 0.121 Uiso 1 1 calc R . . C56 C 0.00750(19) -0.40132(11) -1.0421(3) 0.0526(15) Uani 1 1 d . . . C57 C 0.1494(2) -0.34166(15) -1.3722(5) 0.081(2) Uani 1 1 d . . . H57 H 0.1436 -0.3270 -1.4070 0.097 Uiso 1 1 calc R . . C58 C 0.2117(2) -0.55361(17) -1.2733(4) 0.088(2) Uani 1 1 d . . . H58 H 0.2332 -0.5537 -1.2227 0.106 Uiso 1 1 calc R . . C59 C 0.1616(3) -0.57713(15) -1.3769(5) 0.102(3) Uani 1 1 d . . . H59 H 0.1475 -0.5935 -1.3987 0.122 Uiso 1 1 calc R . . C60 C 0.1069(2) -0.36610(12) -1.0252(3) 0.0563(16) Uani 1 1 d . B . C61 C 0.1888(2) -0.41585(15) -1.5703(4) 0.0723(19) Uani 1 1 d . . . C62 C 0.0680(4) -0.2597(2) -1.1499(7) 0.0695(14) Uani 0.737(17) 1 d P A 1 H62 H 0.0401 -0.2660 -1.1786 0.083 Uiso 0.737(17) 1 calc PR A 1 C63 C 0.0756(2) -0.30922(15) -1.3788(4) 0.095(3) Uani 1 1 d . A . H63 H 0.0698 -0.3189 -1.4249 0.114 Uiso 1 1 calc R . . C64 C 0.18090(18) -0.38524(14) -1.3282(4) 0.0626(17) Uani 1 1 d . . . C65 C 0.0470(2) -0.2597(2) -0.9092(4) 0.102(3) Uani 1 1 d . C . C66 C 0.3013(3) -0.40947(18) -1.3732(4) 0.090(2) Uani 1 1 d . . . H66 H 0.2857 -0.3989 -1.3528 0.108 Uiso 1 1 calc R . . C67 C 0.0289(2) -0.43210(13) -1.5075(3) 0.0583(16) Uani 1 1 d . . . H67 H 0.0296 -0.4487 -1.5317 0.070 Uiso 1 1 calc R . . C68 C 0.0194(2) -0.24179(18) -0.9601(4) 0.099(3) Uani 1 1 d . . . H68 H 0.0219 -0.2230 -0.9486 0.118 Uiso 1 1 calc R . . C69 C 0.2257(3) -0.42133(18) -1.5765(4) 0.092(2) Uani 1 1 d . . . H69 H 0.2340 -0.4397 -1.5748 0.110 Uiso 1 1 calc R . . C70 C 0.1089(2) -0.31761(13) -1.3113(4) 0.075(2) Uani 1 1 d . . . C71 C 0.0798(2) -0.44034(18) -1.6885(4) 0.097(3) Uani 1 1 d . . . H71 H 0.0704 -0.4293 -1.6582 0.117 Uiso 1 1 calc R . . C72 C 0.0590(2) -0.27403(16) -1.3121(4) 0.107(3) Uani 1 1 d . A . H72 H 0.0415 -0.2593 -1.3119 0.129 Uiso 1 1 calc R . . C73 C 0.1751(2) -0.29717(13) -0.9043(4) 0.0640(17) Uani 1 1 d . . . C74 C 0.2141(2) -0.25309(15) -0.8291(4) 0.076(2) Uani 1 1 d . B . C75 C 0.2909(2) -0.43567(17) -1.3899(4) 0.082(2) Uani 1 1 d . . . C76 C 0.0941(2) -0.16843(14) -0.8517(4) 0.078(2) Uani 1 1 d . C . C77 C 0.22499(19) -0.42592(15) -1.3472(4) 0.0662(18) Uani 1 1 d . . . C78 C 0.1222(2) -0.21375(17) -0.6487(4) 0.1591(19) Uani 1 1 d G C . C128 C 0.0804(2) -0.21960(16) -0.6649(4) 0.1591(19) Uani 1 1 d G . . H128 H 0.0648 -0.2314 -0.7059 0.191 Uiso 1 1 calc R C . C144 C 0.06133(19) -0.20817(17) -0.6211(4) 0.1591(19) Uani 1 1 d G C . H144 H 0.0327 -0.2122 -0.6322 0.191 Uiso 1 1 calc R . . C152 C 0.0841(2) -0.19089(17) -0.5611(4) 0.1591(19) Uani 1 1 d G . . H152 H 0.0711 -0.1831 -0.5312 0.191 Uiso 1 1 calc R C . C125 C 0.1260(2) -0.18503(16) -0.5449(4) 0.1591(19) Uani 1 1 d G C . H125 H 0.1415 -0.1732 -0.5039 0.191 Uiso 1 1 calc R . . C124 C 0.14499(19) -0.19646(18) -0.5887(4) 0.1591(19) Uani 1 1 d G . . H124 H 0.1736 -0.1925 -0.5776 0.191 Uiso 1 1 calc R C . C79 C 0.1925(3) -0.57703(17) -1.3049(4) 0.097(2) Uani 1 1 d . . . H79 H 0.2006 -0.5934 -1.2767 0.116 Uiso 1 1 calc R . . C80 C 0.1295(2) -0.19898(16) -0.9317(4) 0.077(2) Uani 1 1 d . A . C81 C 0.0261(2) -0.38376(13) -1.4376(4) 0.0671(17) Uani 1 1 d . . . H81 H 0.0252 -0.3671 -1.4140 0.080 Uiso 1 1 calc R . . C82 C 0.0511(2) -0.28728(16) -1.3801(4) 0.101(3) Uani 1 1 d . . . C83 C 0.0810(3) -0.25049(18) -0.8394(4) 0.103(3) Uani 1 1 d . . . C84 C 0.0525(3) -0.4465(2) -1.7625(5) 0.126(4) Uani 1 1 d . . . H84 H 0.0243 -0.4400 -1.7821 0.151 Uiso 1 1 calc R . . C85 C 0.2625(2) -0.2004(3) -0.9558(5) 0.100(3) Uani 1 1 d . D . H85 H 0.2647 -0.2084 -0.9989 0.120 Uiso 1 1 calc R . . C87 C 0.2696(2) -0.1730(2) -0.9424(5) 0.093(2) Uani 1 1 d . . . H87 H 0.2760 -0.1621 -0.9768 0.111 Uiso 1 1 calc R D . C88 C 0.0651(2) -0.46179(15) -1.8080(4) 0.080(2) Uani 1 1 d . . . H88 H 0.0461 -0.4660 -1.8590 0.096 Uiso 1 1 calc R . . C89 C 0.2939(3) -0.4957(2) -1.2990(5) 0.105(3) Uani 1 1 d . . . H89 H 0.2949 -0.4996 -1.3467 0.126 Uiso 1 1 calc R . . C91 C 0.1724(2) -0.36349(16) -1.3788(4) 0.078(2) Uani 1 1 d . . . H91 H 0.1825 -0.3637 -1.4178 0.093 Uiso 1 1 calc R . . C93 C 0.1105(3) -0.31797(18) -0.9898(5) 0.0774(14) Uani 0.767(7) 1 d P B 1 H93 H 0.0812 -0.3166 -1.0218 0.093 Uiso 0.767(7) 1 calc PR B 1 C94 C 0.1594(3) -0.14452(19) -0.9523(5) 0.101(3) Uani 1 1 d . . . H94 H 0.1485 -0.1584 -0.9897 0.121 Uiso 1 1 calc R C . C95 C 0.1969(2) -0.27316(17) -0.8629(4) 0.079(2) Uani 1 1 d . B . C96 C -0.0174(2) -0.27751(18) -1.0461(4) 0.107(3) Uani 1 1 d . . . C97 C 0.1177(4) -0.2326(4) -1.0449(11) 0.0695(14) Uani 0.737(17) 1 d P A 1 C98 C 0.3130(2) -0.45119(19) -1.4212(5) 0.111(3) Uani 1 1 d . . . H98 H 0.3061 -0.4696 -1.4337 0.133 Uiso 1 1 calc R . . C99 C 0.1326(3) -0.29529(18) -0.9479(5) 0.0774(14) Uani 0.767(7) 1 d P B 1 H99 H 0.1182 -0.2788 -0.9499 0.093 Uiso 0.767(7) 1 calc PR B 1 C100 C 0.1732(3) -0.34322(18) -0.9413(5) 0.0774(14) Uani 0.800(7) 1 d P B 1 H100 H 0.1878 -0.3596 -0.9396 0.093 Uiso 0.800(7) 1 calc PR B 1 C101 C 0.0410(3) -0.2866(2) -0.9230(5) 0.130(4) Uani 1 1 d . . . H101 H 0.0584 -0.2991 -0.8860 0.156 Uiso 1 1 calc R C . C102 C 0.1889(3) -0.1000(2) -0.9164(7) 0.143(4) Uani 1 1 d . . . H102 H 0.1972 -0.0832 -0.9299 0.172 Uiso 1 1 calc R C . C103 C 0.3128(3) -0.5135(2) -1.2389(6) 0.120(3) Uani 1 1 d . . . H103 H 0.3259 -0.5297 -1.2448 0.144 Uiso 1 1 calc R . . C104 C 0.3119(3) -0.5070(2) -1.1707(7) 0.123(3) Uani 1 1 d . . . H104 H 0.3252 -0.5187 -1.1284 0.148 Uiso 1 1 calc R . . C105 C 0.1799(3) -0.12786(18) -0.8259(5) 0.119(3) Uani 1 1 d . . . H105 H 0.1835 -0.1308 -0.7747 0.142 Uiso 1 1 calc R C . C106 C 0.2516(3) -0.4019(2) -1.5851(5) 0.103(3) Uani 1 1 d . . . H106 H 0.2762 -0.4066 -1.5920 0.123 Uiso 1 1 calc R . . C107 C 0.3339(4) -0.3975(2) -1.3850(6) 0.130(3) Uani 1 1 d . . . H107 H 0.3403 -0.3789 -1.3737 0.156 Uiso 1 1 calc R . . C108 C 0.0563(5) -0.1516(3) -0.7796(8) 0.150(4) Uani 1 1 d . C . H108 H 0.0557 -0.1461 -0.7327 0.180 Uiso 1 1 calc R . . C110 C 0.1756(4) -0.2572(2) -0.6538(6) 0.149(5) Uani 0.556(14) 1 d PG C 1 C132 C 0.1724(4) -0.2821(2) -0.6894(5) 0.149(5) Uani 0.556(14) 1 d PG C 1 H132 H 0.1523 -0.2846 -0.7407 0.179 Uiso 0.556(14) 1 calc PR C 1 C17A C 0.1985(5) -0.30325(19) -0.6500(6) 0.149(5) Uani 0.556(14) 1 d PG C 1 H17A H 0.1963 -0.3202 -0.6743 0.179 Uiso 0.556(14) 1 calc PR C 1 C86 C 0.2278(4) -0.2996(2) -0.5749(6) 0.149(5) Uani 0.556(14) 1 d PG C 1 H86 H 0.2457 -0.3141 -0.5480 0.179 Uiso 0.556(14) 1 calc PR C 1 C136 C 0.2310(4) -0.2747(2) -0.5393(5) 0.149(5) Uani 0.556(14) 1 d PG C 1 H136 H 0.2511 -0.2722 -0.4880 0.179 Uiso 0.556(14) 1 calc PR C 1 C138 C 0.2049(5) -0.25353(19) -0.5788(6) 0.149(5) Uani 0.556(14) 1 d PG C 1 H138 H 0.2071 -0.2365 -0.5544 0.179 Uiso 0.556(14) 1 calc PR C 1 C11B C 0.1783(5) -0.2584(3) -0.6446(9) 0.143(6) Uani 0.444(14) 1 d PG C 2 C1A C 0.2093(6) -0.2709(3) -0.6611(9) 0.143(6) Uani 0.444(14) 1 d PG C 2 H1A H 0.2139 -0.2654 -0.7043 0.171 Uiso 0.444(14) 1 calc PR C 2 C17B C 0.2334(5) -0.2915(3) -0.6142(11) 0.143(6) Uani 0.444(14) 1 d PG C 2 H17B H 0.2545 -0.3001 -0.6254 0.171 Uiso 0.444(14) 1 calc PR C 2 C86B C 0.2266(5) -0.2996(3) -0.5508(9) 0.143(6) Uani 0.444(14) 1 d PG C 2 H86B H 0.2432 -0.3137 -0.5188 0.171 Uiso 0.444(14) 1 calc PR C 2 C1B C 0.1957(6) -0.2870(3) -0.5344(8) 0.143(6) Uani 0.444(14) 1 d PG C 2 H1B H 0.1911 -0.2925 -0.4911 0.171 Uiso 0.444(14) 1 calc PR C 2 C1C C 0.1716(5) -0.2664(3) -0.5813(10) 0.143(6) Uani 0.444(14) 1 d PG C 2 H1C H 0.1504 -0.2578 -0.5701 0.171 Uiso 0.444(14) 1 calc PR C 2 C111 C 0.2405(5) -0.3759(3) -1.5835(6) 0.140(4) Uani 1 1 d . . . H111 H 0.2581 -0.3620 -1.5879 0.168 Uiso 1 1 calc R . . C112 C 0.2926(3) -0.4841(2) -1.1603(5) 0.109(3) Uani 1 1 d . . . H112 H 0.2929 -0.4799 -1.1118 0.130 Uiso 1 1 calc R . . C113 C 0.2048(5) -0.3693(2) -1.5757(8) 0.168(5) Uani 1 1 d . . . H113 H 0.1978 -0.3508 -1.5748 0.201 Uiso 1 1 calc R . . C114 C 0.0209(4) -0.1505(3) -0.8471(11) 0.164(5) Uani 1 1 d . . . H114 H -0.0048 -0.1446 -0.8461 0.197 Uiso 1 1 calc R C . C115 C 0.3462(3) -0.4388(3) -1.4340(7) 0.146(4) Uani 1 1 d . . . H115 H 0.3609 -0.4488 -1.4573 0.176 Uiso 1 1 calc R . . C116 C 0.1732(3) -0.1201(3) -0.9713(6) 0.130(3) Uani 1 1 d . C . H116 H 0.1717 -0.1174 -1.0213 0.156 Uiso 1 1 calc R . . C117 C 0.1780(3) -0.3890(2) -1.5689(5) 0.110(3) Uani 1 1 d . . . H117 H 0.1530 -0.3841 -1.5635 0.132 Uiso 1 1 calc R . . C118 C 0.0930(3) -0.16111(19) -0.7827(6) 0.117(3) Uani 1 1 d . . . H118 H 0.1178 -0.1627 -0.7366 0.140 Uiso 1 1 calc R C . C119 C 0.0210(3) -0.1575(3) -0.9139(8) 0.143(4) Uani 1 1 d . C . H119 H -0.0043 -0.1563 -0.9593 0.172 Uiso 1 1 calc R . . C121 C 0.1926(4) -0.1037(2) -0.8450(6) 0.152(5) Uani 1 1 d . C . H121 H 0.2039 -0.0898 -0.8078 0.182 Uiso 1 1 calc R . . C122 C 0.3570(3) -0.4128(3) -1.4133(7) 0.148(4) Uani 1 1 d . . . H122 H 0.3807 -0.4051 -1.4183 0.178 Uiso 1 1 calc R . . C123 C 0.1961(3) -0.32112(18) -0.8991(5) 0.0774(14) Uani 0.800(7) 1 d P B 1 H123 H 0.2253 -0.3226 -0.8675 0.093 Uiso 0.800(7) 1 calc PR B 1 C129 C 0.0089(3) -0.2959(2) -0.9925(5) 0.141(4) Uani 1 1 d . C . H129 H 0.0052 -0.3148 -1.0026 0.169 Uiso 1 1 calc R . . C4A C 0.0978(4) -0.2669(3) -1.1695(7) 0.0695(14) Uani 0.737(17) 1 d P A 1 C5A C 0.2862(2) -0.2345(2) -0.7047(5) 0.127(3) Uani 0.646(10) 1 d PG D 1 C12A C 0.3126(3) -0.2508(2) -0.7242(4) 0.127(3) Uani 0.646(10) 1 d PG D 1 H12A H 0.3045 -0.2561 -0.7760 0.152 Uiso 0.646(10) 1 calc PR D 1 C14A C 0.3508(3) -0.2595(2) -0.6681(5) 0.127(3) Uani 0.646(10) 1 d PG D 1 H14A H 0.3689 -0.2707 -0.6814 0.152 Uiso 0.646(10) 1 calc PR D 1 C7A C 0.3626(2) -0.2518(2) -0.5923(5) 0.127(3) Uani 0.646(10) 1 d PG D 1 H7A H 0.3887 -0.2578 -0.5539 0.152 Uiso 0.646(10) 1 calc PR D 1 C6A C 0.3362(3) -0.2355(2) -0.5728(4) 0.127(3) Uani 0.646(10) 1 d PG D 1 H6A H 0.3443 -0.2303 -0.5210 0.152 Uiso 0.646(10) 1 calc PR D 1 C8A C 0.2980(3) -0.2268(2) -0.6290(5) 0.127(3) Uani 0.646(10) 1 d PG D 1 H8A H 0.2800 -0.2156 -0.6156 0.152 Uiso 0.646(10) 1 calc PR D 1 C5B C 0.2825(3) -0.2380(3) -0.7033(9) 0.117(6) Uani 0.354(10) 1 d PG D 2 C3 C 0.2804(3) -0.2614(3) -0.6651(10) 0.117(6) Uani 0.354(10) 1 d PG D 2 H3 H 0.2542 -0.2703 -0.6785 0.141 Uiso 0.354(10) 1 calc PR D 2 C19 C 0.3167(4) -0.2717(3) -0.6071(9) 0.117(6) Uani 0.354(10) 1 d PG D 2 H19 H 0.3152 -0.2877 -0.5809 0.141 Uiso 0.354(10) 1 calc PR D 2 C7B C 0.3550(3) -0.2587(3) -0.5873(9) 0.117(6) Uani 0.354(10) 1 d PG D 2 H7B H 0.3798 -0.2658 -0.5477 0.141 Uiso 0.354(10) 1 calc PR D 2 C2 C 0.3572(3) -0.2353(3) -0.6256(10) 0.117(6) Uani 0.354(10) 1 d PG D 2 H2 H 0.3834 -0.2264 -0.6121 0.141 Uiso 0.354(10) 1 calc PR D 2 C1 C 0.3209(4) -0.2250(3) -0.6836(10) 0.117(6) Uani 0.354(10) 1 d PG D 2 H1 H 0.3224 -0.2090 -0.7097 0.141 Uiso 0.354(10) 1 calc PR D 2 Cl1 Cl 0.00058(13) -0.32101(8) -1.1772(2) 0.0933(11) Uani 0.50 1 d PD E -1 Cl2 Cl -0.01070(15) -0.36231(11) -1.2897(2) 0.1105(14) Uani 0.50 1 d PD E -1 C1S C 0.0275(4) -0.3419(3) -1.2169(9) 0.096(5) Uani 0.50 1 d PD E -1 H1SA H 0.0479 -0.3535 -1.1766 0.115 Uiso 0.50 1 calc PR E -1 H1SB H 0.0431 -0.3307 -1.2392 0.115 Uiso 0.50 1 calc PR E -1 Cl3 Cl 0.24033(12) -0.40210(8) -0.9686(3) 0.1931(14) Uani 1 1 d . . . Cl4 Cl 0.3158(3) -0.4315(2) -0.8804(7) 0.317(7) Uani 0.696(9) 1 d P F 1 C2S C 0.2616(4) -0.4294(3) -0.9131(11) 0.215(7) Uani 1 1 d . F 1 H2SA H 0.2489 -0.4459 -0.9428 0.258 Uiso 1 1 calc R F 1 H2SB H 0.2543 -0.4289 -0.8685 0.258 Uiso 1 1 calc R F 1 C1D C 0.1482(11) -0.3402(7) -0.900(2) 0.0774(14) Uani 0.200(7) 1 d P B 2 H1D H 0.1456 -0.3550 -0.8712 0.093 Uiso 0.200(7) 1 calc PR B 2 C1E C 0.1690(11) -0.3153(7) -0.862(2) 0.0774(14) Uani 0.200(7) 1 d P B 2 H1E H 0.1776 -0.3127 -0.8084 0.093 Uiso 0.200(7) 1 calc PR B 2 C93A C 0.1353(10) -0.3210(6) -1.0192(19) 0.0774(14) Uani 0.233(7) 1 d P B 2 H93A H 0.1230 -0.3212 -1.0735 0.093 Uiso 0.233(7) 1 calc PR B 2 C99A C 0.1560(10) -0.2981(6) -0.9830(18) 0.0774(14) Uani 0.233(7) 1 d P B 2 H99A H 0.1571 -0.2829 -1.0121 0.093 Uiso 0.233(7) 1 calc PR B 2 Cl4A Cl 0.3001(6) -0.4109(6) -0.8187(16) 0.317(7) Uani 0.304(9) 1 d P F 2 C4B C 0.1060(11) -0.2625(8) -1.182(2) 0.0695(14) Uani 0.263(17) 1 d P A 2 C45A C 0.1434(9) -0.2477(7) -1.1423(17) 0.0695(14) Uani 0.263(17) 1 d P A 2 H45A H 0.1653 -0.2487 -1.1594 0.083 Uiso 0.263(17) 1 calc PR A 2 C62A C 0.0681(10) -0.2509(6) -1.1664(18) 0.0695(14) Uani 0.263(17) 1 d P A 2 H62A H 0.0408 -0.2560 -1.2026 0.083 Uiso 0.263(17) 1 calc PR A 2 C50A C 0.0689(10) -0.2348(6) -1.1091(17) 0.0695(14) Uani 0.263(17) 1 d P A 2 H50A H 0.0445 -0.2264 -1.1086 0.083 Uiso 0.263(17) 1 calc PR A 2 C97A C 0.1094(11) -0.2319(12) -1.050(3) 0.0695(14) Uani 0.263(17) 1 d P A 2 C54A C 0.1493(9) -0.2318(7) -1.0789(16) 0.0695(14) Uani 0.263(17) 1 d P A 2 H54A H 0.1742 -0.2215 -1.0532 0.083 Uiso 0.263(17) 1 calc PR A 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 I2 0.0638(3) 0.1052(5) 0.1014(4) -0.0466(3) 0.0291(3) 0.0010(3) I1 0.1496(6) 0.0828(5) 0.0790(4) -0.0268(3) -0.0033(3) -0.0232(4) Cu2 0.0483(5) 0.0633(6) 0.0627(5) -0.0150(4) 0.0167(4) 0.0006(4) Cu1 0.0702(6) 0.0671(7) 0.0626(6) -0.0203(5) 0.0077(5) -0.0114(5) P4 0.0491(9) 0.0509(10) 0.0493(9) -0.0082(7) 0.0137(7) 0.0020(7) P5 0.0579(9) 0.0543(11) 0.0607(10) -0.0103(8) 0.0220(8) -0.0013(8) P1 0.0633(11) 0.0610(12) 0.0767(11) -0.0163(9) 0.0092(9) -0.0141(9) P6 0.0466(9) 0.0722(12) 0.0692(11) -0.0213(9) 0.0124(8) 0.0018(8) P2 0.0780(12) 0.0866(14) 0.0634(11) -0.0055(10) 0.0063(9) -0.0116(10) P3 0.0703(11) 0.0703(13) 0.0580(10) -0.0187(9) 0.0095(8) -0.0049(9) C4 0.062(4) 0.039(4) 0.055(4) 0.008(3) 0.022(3) 0.009(3) C5 0.054(4) 0.053(4) 0.058(4) 0.009(3) 0.011(3) 0.002(3) C6 0.046(4) 0.039(4) 0.050(4) 0.006(3) 0.014(3) 0.005(3) C7 0.055(4) 0.044(4) 0.053(4) -0.012(3) 0.022(3) -0.002(3) C8 0.055(4) 0.040(4) 0.050(4) -0.006(3) 0.019(3) 0.003(3) C9 0.075(4) 0.039(4) 0.060(4) -0.006(3) 0.025(3) -0.001(3) C10 0.062(4) 0.053(4) 0.055(4) -0.005(3) 0.016(3) 0.011(3) C11 0.056(4) 0.049(4) 0.052(4) -0.002(3) 0.017(3) -0.001(3) C12 0.070(4) 0.035(4) 0.060(4) -0.009(3) 0.029(3) -0.007(3) C13 0.067(4) 0.055(4) 0.050(4) 0.004(3) 0.021(3) -0.002(3) C14 0.064(4) 0.050(4) 0.060(4) 0.003(3) 0.022(3) 0.004(3) C15 0.048(4) 0.090(6) 0.074(5) -0.015(4) 0.019(3) 0.007(4) C16 0.073(4) 0.050(4) 0.060(4) -0.009(3) 0.027(3) -0.001(3) C17 0.070(4) 0.047(4) 0.061(4) -0.007(3) 0.034(3) -0.004(3) C18 0.060(4) 0.057(5) 0.054(4) -0.017(4) -0.002(3) 0.008(3) C20 0.080(5) 0.045(4) 0.061(4) -0.010(3) 0.032(3) -0.009(3) C21 0.075(4) 0.049(4) 0.049(3) 0.003(3) 0.026(3) 0.004(4) C22 0.045(4) 0.072(6) 0.075(5) -0.012(4) 0.005(3) -0.019(3) C23 0.064(4) 0.042(4) 0.048(3) -0.001(3) 0.021(3) -0.008(3) C24 0.055(4) 0.075(5) 0.063(4) -0.020(4) 0.007(3) 0.001(3) C25 0.054(4) 0.065(5) 0.063(4) -0.019(3) 0.008(3) -0.011(4) C26 0.066(4) 0.049(4) 0.049(4) -0.003(3) 0.013(3) 0.001(3) C27 0.064(4) 0.050(4) 0.054(4) 0.000(3) 0.020(3) -0.001(3) C28 0.073(5) 0.056(5) 0.081(5) -0.012(4) 0.034(4) 0.002(4) C29 0.063(4) 0.037(4) 0.057(4) 0.002(3) 0.022(3) 0.000(3) C30 0.068(4) 0.047(4) 0.063(4) 0.000(3) 0.026(3) 0.002(3) C31 0.106(5) 0.043(5) 0.061(4) -0.004(4) 0.010(4) 0.012(4) C32 0.066(4) 0.063(5) 0.071(5) -0.022(4) -0.006(3) 0.014(4) C33 0.060(4) 0.071(5) 0.066(4) -0.017(4) 0.016(3) 0.002(4) C34 0.063(5) 0.095(7) 0.101(7) -0.012(6) 0.006(4) -0.011(4) C35 0.066(4) 0.079(5) 0.100(6) -0.018(5) 0.038(4) -0.006(4) C36 0.046(4) 0.056(4) 0.058(4) 0.006(3) 0.015(3) 0.007(3) C37 0.060(4) 0.081(6) 0.071(5) -0.011(4) 0.010(3) -0.022(4) C38 0.073(4) 0.053(4) 0.043(3) -0.008(3) 0.022(3) -0.001(3) C39 0.070(4) 0.035(4) 0.065(4) -0.003(3) 0.032(3) -0.006(3) C40 0.077(4) 0.052(5) 0.069(4) 0.004(4) 0.005(4) 0.004(4) C41 0.079(5) 0.085(6) 0.055(4) -0.010(4) 0.009(3) -0.012(4) C42 0.068(4) 0.038(4) 0.052(4) 0.002(3) 0.022(3) 0.009(3) C43 0.075(6) 0.137(8) 0.095(6) -0.021(5) 0.026(5) -0.001(5) C44 0.064(4) 0.044(4) 0.059(4) -0.005(3) 0.019(3) 0.006(3) C45 0.052(2) 0.062(3) 0.068(3) -0.019(2) -0.0010(18) 0.005(2) C46 0.087(5) 0.117(7) 0.069(5) 0.005(5) 0.005(4) -0.037(5) C47 0.070(4) 0.053(4) 0.071(4) -0.005(3) 0.025(4) 0.010(4) C48 0.060(4) 0.066(5) 0.063(4) -0.009(3) 0.023(3) 0.006(3) C49 0.047(4) 0.091(6) 0.079(5) -0.028(5) 0.007(4) -0.009(4) C50 0.052(2) 0.062(3) 0.068(3) -0.019(2) -0.0010(18) 0.005(2) C51 0.051(4) 0.044(4) 0.052(4) 0.004(3) 0.010(3) 0.006(3) C52 0.068(4) 0.085(6) 0.079(5) -0.033(4) -0.003(4) 0.021(4) C53 0.097(6) 0.061(5) 0.057(4) -0.002(3) 0.030(4) 0.004(4) C54 0.052(2) 0.062(3) 0.068(3) -0.019(2) -0.0010(18) 0.005(2) C55 0.079(5) 0.095(7) 0.091(6) 0.030(5) -0.002(4) -0.030(5) C56 0.073(4) 0.030(4) 0.054(3) -0.010(3) 0.025(3) -0.009(3) C57 0.083(5) 0.058(5) 0.083(5) -0.001(4) 0.016(4) 0.015(4) C58 0.077(5) 0.082(6) 0.078(5) 0.012(5) 0.004(4) 0.018(5) C59 0.128(7) 0.050(5) 0.090(6) -0.004(4) 0.008(5) 0.006(5) C60 0.070(4) 0.049(4) 0.047(3) -0.010(3) 0.021(3) -0.011(3) C61 0.082(5) 0.059(5) 0.074(4) -0.023(4) 0.031(4) -0.015(4) C62 0.052(2) 0.062(3) 0.068(3) -0.019(2) -0.0010(18) 0.005(2) C63 0.091(5) 0.070(5) 0.081(5) -0.029(4) -0.005(4) 0.026(4) C64 0.043(3) 0.064(5) 0.065(4) -0.020(4) 0.007(3) 0.000(3) C65 0.080(5) 0.105(7) 0.079(5) 0.016(5) -0.007(4) -0.039(5) C66 0.083(5) 0.090(7) 0.090(5) -0.025(5) 0.029(4) -0.027(5) C67 0.062(4) 0.046(4) 0.063(4) -0.008(3) 0.023(3) -0.001(3) C68 0.078(5) 0.106(7) 0.086(5) 0.014(5) 0.009(5) -0.034(5) C69 0.103(6) 0.088(6) 0.082(5) -0.016(4) 0.036(5) -0.035(5) C70 0.073(4) 0.053(4) 0.067(4) -0.022(4) -0.003(4) 0.013(4) C71 0.067(5) 0.132(7) 0.070(5) -0.036(5) 0.005(4) 0.025(5) C72 0.089(5) 0.084(6) 0.093(6) -0.039(5) -0.019(4) 0.029(4) C73 0.072(4) 0.045(4) 0.074(4) -0.017(3) 0.029(4) -0.019(3) C74 0.070(4) 0.060(5) 0.085(5) -0.026(4) 0.019(4) -0.017(4) C75 0.061(4) 0.089(6) 0.083(5) -0.031(4) 0.018(4) -0.004(4) C76 0.082(5) 0.075(5) 0.077(5) -0.003(4) 0.033(4) 0.008(4) C77 0.049(4) 0.062(5) 0.072(4) -0.026(4) 0.010(3) -0.010(3) C78 0.151(4) 0.212(6) 0.127(4) 0.013(3) 0.070(3) 0.022(4) C128 0.151(4) 0.212(6) 0.127(4) 0.013(3) 0.070(3) 0.022(4) C144 0.151(4) 0.212(6) 0.127(4) 0.013(3) 0.070(3) 0.022(4) C152 0.151(4) 0.212(6) 0.127(4) 0.013(3) 0.070(3) 0.022(4) C125 0.151(4) 0.212(6) 0.127(4) 0.013(3) 0.070(3) 0.022(4) C124 0.151(4) 0.212(6) 0.127(4) 0.013(3) 0.070(3) 0.022(4) C79 0.120(6) 0.061(6) 0.077(5) 0.010(4) 0.009(5) 0.016(5) C80 0.064(4) 0.082(5) 0.066(5) -0.014(4) 0.009(3) 0.002(4) C81 0.075(5) 0.050(4) 0.082(5) -0.008(3) 0.039(4) 0.004(4) C82 0.081(5) 0.088(6) 0.077(5) -0.042(4) -0.025(4) 0.032(4) C83 0.102(6) 0.116(7) 0.070(5) 0.008(5) 0.014(5) -0.045(5) C84 0.074(5) 0.204(11) 0.079(6) -0.032(6) 0.012(5) 0.050(6) C85 0.060(5) 0.143(10) 0.087(6) -0.010(6) 0.020(4) -0.003(5) C87 0.066(5) 0.113(8) 0.091(6) 0.016(6) 0.024(4) -0.009(5) C88 0.085(5) 0.079(5) 0.062(4) -0.004(4) 0.016(4) -0.008(4) C89 0.079(5) 0.131(8) 0.080(5) 0.011(5) 0.010(4) 0.031(5) C91 0.081(5) 0.073(6) 0.071(5) -0.010(4) 0.024(4) 0.005(4) C93 0.090(4) 0.057(3) 0.079(3) -0.014(2) 0.030(2) -0.013(2) C94 0.104(6) 0.096(7) 0.088(6) -0.009(5) 0.026(5) -0.030(5) C95 0.075(5) 0.082(6) 0.079(5) -0.008(5) 0.030(4) -0.007(5) C96 0.087(5) 0.084(7) 0.092(6) 0.043(5) -0.020(4) -0.037(5) C97 0.052(2) 0.062(3) 0.068(3) -0.019(2) -0.0010(18) 0.005(2) C98 0.068(5) 0.103(7) 0.162(8) -0.039(6) 0.049(6) -0.033(5) C99 0.090(4) 0.057(3) 0.079(3) -0.014(2) 0.030(2) -0.013(2) C100 0.090(4) 0.057(3) 0.079(3) -0.014(2) 0.030(2) -0.013(2) C101 0.112(7) 0.108(8) 0.095(6) 0.025(5) -0.031(5) -0.023(6) C102 0.152(9) 0.114(8) 0.114(9) 0.010(7) 0.006(7) -0.059(7) C103 0.101(7) 0.147(9) 0.094(7) 0.001(7) 0.023(6) 0.039(6) C104 0.081(6) 0.122(9) 0.132(10) 0.007(7) 0.009(6) 0.022(6) C105 0.174(9) 0.068(6) 0.074(5) -0.009(5) 0.011(5) -0.028(6) C106 0.105(6) 0.100(8) 0.103(6) -0.018(5) 0.043(5) -0.040(6) C107 0.135(9) 0.133(9) 0.138(8) -0.049(7) 0.071(7) -0.050(8) C108 0.156(11) 0.185(12) 0.134(10) 0.005(8) 0.084(9) 0.056(9) C110 0.183(10) 0.090(6) 0.100(6) 0.010(4) -0.016(5) -0.004(6) C132 0.183(10) 0.090(6) 0.100(6) 0.010(4) -0.016(5) -0.004(6) C17A 0.183(10) 0.090(6) 0.100(6) 0.010(4) -0.016(5) -0.004(6) C86 0.183(10) 0.090(6) 0.100(6) 0.010(4) -0.016(5) -0.004(6) C136 0.183(10) 0.090(6) 0.100(6) 0.010(4) -0.016(5) -0.004(6) C138 0.183(10) 0.090(6) 0.100(6) 0.010(4) -0.016(5) -0.004(6) C11B 0.187(13) 0.109(9) 0.127(9) 0.028(6) 0.060(8) 0.017(8) C1A 0.187(13) 0.109(9) 0.127(9) 0.028(6) 0.060(8) 0.017(8) C17B 0.187(13) 0.109(9) 0.127(9) 0.028(6) 0.060(8) 0.017(8) C86B 0.187(13) 0.109(9) 0.127(9) 0.028(6) 0.060(8) 0.017(8) C1B 0.187(13) 0.109(9) 0.127(9) 0.028(6) 0.060(8) 0.017(8) C1C 0.187(13) 0.109(9) 0.127(9) 0.028(6) 0.060(8) 0.017(8) C111 0.176(12) 0.125(12) 0.140(9) -0.035(7) 0.087(8) -0.090(10) C112 0.107(7) 0.129(8) 0.085(6) -0.003(6) 0.035(5) -0.001(6) C113 0.233(15) 0.071(7) 0.226(14) -0.015(7) 0.122(13) -0.065(10) C114 0.107(9) 0.210(14) 0.201(14) -0.005(12) 0.090(11) 0.044(9) C115 0.093(7) 0.168(11) 0.185(11) -0.084(9) 0.064(7) -0.043(7) C116 0.139(8) 0.147(10) 0.098(7) 0.006(7) 0.042(6) -0.026(8) C117 0.141(8) 0.082(7) 0.123(7) -0.014(5) 0.071(6) -0.025(6) C118 0.123(8) 0.128(8) 0.107(7) 0.002(6) 0.055(6) 0.036(6) C119 0.092(8) 0.182(12) 0.152(11) -0.001(9) 0.047(7) 0.010(7) C121 0.229(13) 0.106(8) 0.070(7) -0.009(6) 0.012(7) -0.068(8) C122 0.097(7) 0.201(14) 0.164(10) -0.052(9) 0.070(7) -0.057(8) C123 0.090(4) 0.057(3) 0.079(3) -0.014(2) 0.030(2) -0.013(2) C129 0.130(7) 0.106(7) 0.108(7) 0.029(6) -0.029(6) -0.040(6) C4A 0.052(2) 0.062(3) 0.068(3) -0.019(2) -0.0010(18) 0.005(2) C5A 0.103(5) 0.125(7) 0.112(5) 0.004(4) 0.005(4) 0.022(4) C12A 0.103(5) 0.125(7) 0.112(5) 0.004(4) 0.005(4) 0.022(4) C14A 0.103(5) 0.125(7) 0.112(5) 0.004(4) 0.005(4) 0.022(4) C7A 0.103(5) 0.125(7) 0.112(5) 0.004(4) 0.005(4) 0.022(4) C6A 0.103(5) 0.125(7) 0.112(5) 0.004(4) 0.005(4) 0.022(4) C8A 0.103(5) 0.125(7) 0.112(5) 0.004(4) 0.005(4) 0.022(4) C5B 0.066(6) 0.115(11) 0.115(9) 0.036(7) -0.018(5) -0.018(6) C3 0.066(6) 0.115(11) 0.115(9) 0.036(7) -0.018(5) -0.018(6) C19 0.066(6) 0.115(11) 0.115(9) 0.036(7) -0.018(5) -0.018(6) C7B 0.066(6) 0.115(11) 0.115(9) 0.036(7) -0.018(5) -0.018(6) C2 0.066(6) 0.115(11) 0.115(9) 0.036(7) -0.018(5) -0.018(6) C1 0.066(6) 0.115(11) 0.115(9) 0.036(7) -0.018(5) -0.018(6) Cl1 0.098(3) 0.082(3) 0.091(3) -0.007(2) 0.031(2) 0.010(2) Cl2 0.113(3) 0.105(4) 0.081(2) -0.026(2) 0.007(2) -0.001(3) C1S 0.081(10) 0.067(11) 0.103(12) -0.028(9) 0.001(9) -0.019(9) Cl3 0.172(3) 0.166(3) 0.228(4) 0.014(3) 0.069(3) -0.013(2) Cl4 0.199(7) 0.376(14) 0.339(12) 0.187(11) 0.076(6) -0.034(7) C2S 0.125(10) 0.138(11) 0.307(19) 0.065(12) 0.014(11) -0.023(8) C1D 0.090(4) 0.057(3) 0.079(3) -0.014(2) 0.030(2) -0.013(2) C1E 0.090(4) 0.057(3) 0.079(3) -0.014(2) 0.030(2) -0.013(2) C93A 0.090(4) 0.057(3) 0.079(3) -0.014(2) 0.030(2) -0.013(2) C99A 0.090(4) 0.057(3) 0.079(3) -0.014(2) 0.030(2) -0.013(2) Cl4A 0.199(7) 0.376(14) 0.339(12) 0.187(11) 0.076(6) -0.034(7) C4B 0.052(2) 0.062(3) 0.068(3) -0.019(2) -0.0010(18) 0.005(2) C45A 0.052(2) 0.062(3) 0.068(3) -0.019(2) -0.0010(18) 0.005(2) C62A 0.052(2) 0.062(3) 0.068(3) -0.019(2) -0.0010(18) 0.005(2) C50A 0.052(2) 0.062(3) 0.068(3) -0.019(2) -0.0010(18) 0.005(2) C97A 0.052(2) 0.062(3) 0.068(3) -0.019(2) -0.0010(18) 0.005(2) C54A 0.052(2) 0.062(3) 0.068(3) -0.019(2) -0.0010(18) 0.005(2) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 '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' P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' I I -0.3257 6.8362 '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 P4 Cu2 P6 110.04(7) . . P4 Cu2 P5 105.34(6) . . P6 Cu2 P5 105.95(7) . . P4 Cu2 I2 109.15(5) . . P6 Cu2 I2 111.07(5) . . P5 Cu2 I2 115.07(5) . . P2 Cu1 P3 107.74(7) . . P2 Cu1 P1 112.76(8) . . P3 Cu1 P1 105.34(7) . . P2 Cu1 I1 109.67(6) . . P3 Cu1 I1 111.24(6) . . P1 Cu1 I1 110.02(6) . . C5 P4 C10 101.0(3) . . C5 P4 C6 102.8(3) . . C10 P4 C6 103.3(3) . . C5 P4 Cu2 114.1(2) . . C10 P4 Cu2 120.9(2) . . C6 P4 Cu2 112.57(19) . . C16 P5 C61 104.4(3) . . C16 P5 C27 99.7(3) . . C61 P5 C27 104.2(3) . . C16 P5 Cu2 110.3(2) . . C61 P5 Cu2 112.1(3) . . C27 P5 Cu2 123.9(2) . . C74 P1 C5B 98.3(6) . . C74 P1 C22 101.1(3) . . C5B P1 C22 107.6(6) . . C74 P1 C5A 103.2(4) . . C22 P1 C5A 101.5(4) . . C74 P1 Cu1 114.4(2) . . C5B P1 Cu1 120.1(7) . . C22 P1 Cu1 112.8(3) . . C5A P1 Cu1 121.1(3) . . C77 P6 C15 103.8(3) . . C77 P6 C75 103.0(3) . . C15 P6 C75 103.8(3) . . C77 P6 Cu2 111.0(2) . . C15 P6 Cu2 114.1(2) . . C75 P6 Cu2 119.5(2) . . C46 P2 C110 99.8(5) . . C46 P2 C78 103.7(4) . . C110 P2 C78 106.4(6) . . C46 P2 C11B 102.5(6) . . C78 P2 C11B 103.8(6) . . C46 P2 Cu1 111.5(3) . . C110 P2 Cu1 114.5(6) . . C78 P2 Cu1 118.8(3) . . C11B P2 Cu1 114.7(6) . . C80 P3 C41 101.7(3) . . C80 P3 C76 102.9(3) . . C41 P3 C76 102.6(3) . . C80 P3 Cu1 112.4(3) . . C41 P3 Cu1 119.6(2) . . C76 P3 Cu1 115.4(2) . . C13 C4 C8 121.7(5) . . C13 C4 H4 119.2 . . C8 C4 H4 119.2 . . C11 C5 P4 176.2(6) . . C7 C6 C42 118.8(5) . . C7 C6 P4 118.4(4) . . C42 C6 P4 122.8(4) . . C26 C7 C6 121.4(6) . . C26 C7 H7 119.3 . . C6 C7 H7 119.3 . . C38 C8 C4 118.6(5) . . C38 C8 C11 120.6(5) . . C4 C8 C11 120.8(5) . . C29 C9 C39 122.1(6) . . C29 C9 H9 119.0 . . C39 C9 H9 119.0 . . C31 C10 C40 117.9(6) . . C31 C10 P4 123.8(5) . . C40 C10 P4 118.4(5) . . C5 C11 C8 177.6(7) . . C13 C12 C14 117.5(5) . . C13 C12 C29 122.1(5) . . C14 C12 C29 120.4(6) . . C4 C13 C12 120.3(5) . . C4 C13 H13 119.9 . . C12 C13 H13 119.9 . . C38 C14 C12 121.9(6) . . C38 C14 H14 119.1 . . C12 C14 H14 119.1 . . C35 C15 C89 117.6(7) . . C35 C15 P6 124.8(6) . . C89 C15 P6 117.5(6) . . C44 C16 P5 168.9(6) . . C93A C17 C100 91.3(15) . . C93A C17 C93 54.1(14) . . C100 C17 C93 118.2(7) . . C93A C17 C60 122.9(14) . . C100 C17 C60 122.9(6) . . C93 C17 C60 118.9(6) . . C93A C17 C1D 115.4(19) . . C100 C17 C1D 59.4(14) . . C93 C17 C1D 88.7(14) . . C60 C17 C1D 121.2(14) . . C33 C18 C57 118.9(6) . . C33 C18 C70 121.6(7) . . C57 C18 C70 119.4(7) . . C60 C20 C39 121.7(6) . . C60 C20 H20 119.2 . . C39 C20 H20 119.2 . . C67 C21 C28 119.4(6) . . C67 C21 C44 119.9(6) . . C28 C21 C44 120.7(6) . . C37 C22 C49 119.1(7) . . C37 C22 P1 117.6(6) . . C49 C22 P1 123.3(6) . . C60 C23 C29 122.1(6) . . C60 C23 H23 118.9 . . C29 C23 H23 118.9 . . C80 C24 C97 176.8(10) . . C80 C24 C97A 171.6(15) . . C77 C25 C64 176.6(8) . . C51 C26 C7 119.5(6) . . C51 C26 H26 120.2 . . C7 C26 H26 120.2 . . C48 C27 C71 117.7(6) . . C48 C27 P5 118.9(5) . . C71 C27 P5 123.3(5) . . C81 C28 C21 120.1(6) . . C81 C28 H28 120.0 . . C21 C28 H28 120.0 . . C9 C29 C23 117.7(5) . . C9 C29 C12 119.9(5) . . C23 C29 C12 122.3(5) . . C67 C30 C56 121.8(6) 2_552 . C67 C30 H30 119.1 2_552 . C56 C30 H30 119.1 . . C10 C31 C59 121.0(6) . . C10 C31 H31 119.5 . . C59 C31 H31 119.5 . . C70 C32 C52 121.1(6) . . C70 C32 H32 119.5 . . C52 C32 H32 119.5 . . C18 C33 C47 121.4(7) . . C18 C33 H33 119.3 . . C47 C33 H33 119.3 . . C37 C34 C87 120.9(9) . . C37 C34 H34 119.5 . . C87 C34 H34 119.5 . . C15 C35 C112 121.6(7) . . C15 C35 H35 119.2 . . C112 C35 H35 119.2 . . C51 C36 C42 118.8(6) . . C51 C36 H36 120.6 . . C42 C36 H36 120.6 . . C34 C37 C22 120.5(8) . . C34 C37 H37 119.8 . . C22 C37 H37 119.8 . . C14 C38 C8 120.1(5) . . C14 C38 H38 120.0 . . C8 C38 H38 120.0 . . C20 C39 C9 117.7(6) . . C20 C39 C56 120.1(5) . . C9 C39 C56 122.1(5) . . C58 C40 C10 119.7(7) . . C58 C40 H40 120.1 . . C10 C40 H40 120.1 . . C94 C41 C105 118.3(8) . . C94 C41 P3 124.1(6) . . C105 C41 P3 117.6(6) . . C6 C42 C36 120.4(5) . . C6 C42 H42 119.8 . . C36 C42 H42 119.8 . . C76 C43 C119 119.3(9) . . C76 C43 H43 120.3 . . C119 C43 H43 120.3 . . C16 C44 C21 173.2(6) . . C54 C45 C4A 119.2(10) . . C54 C45 H45 120.4 . . C4A C45 H45 120.4 . . C83 C46 P2 171.7(8) . . C33 C47 C64 120.0(6) . . C33 C47 H47 120.0 . . C64 C47 H47 120.0 . . C27 C48 C53 122.4(6) . . C27 C48 H48 118.8 . . C53 C48 H48 118.8 . . C22 C49 C85 120.1(8) . . C22 C49 H49 120.0 . . C85 C49 H49 120.0 . . C62 C50 C97 122.1(12) . . C62 C50 H50 118.9 . . C97 C50 H50 118.9 . . C26 C51 C36 121.2(5) . . C26 C51 H51 119.4 . . C36 C51 H51 119.4 . . C72 C52 C32 118.4(6) . . C72 C52 C4B 117.5(16) . . C32 C52 C4B 122.1(15) . . C72 C52 C4A 118.7(7) . . C32 C52 C4A 122.6(7) . . C48 C53 C88 119.3(6) . . C48 C53 H53 120.3 . . C88 C53 H53 120.3 . . C97 C54 C45 123.8(11) . . C97 C54 H54 118.1 . . C45 C54 H54 118.1 . . C68 C55 C96 122.0(8) . . C68 C55 H55 119.0 . . C96 C55 H55 119.0 . . C81 C56 C30 117.8(6) 2_552 . C81 C56 C39 122.1(5) 2_552 . C30 C56 C39 120.0(6) . . C18 C57 C91 120.7(7) . . C18 C57 H57 119.7 . . C91 C57 H57 119.7 . . C79 C58 C40 121.3(7) . . C79 C58 H58 119.4 . . C40 C58 H58 119.4 . . C79 C59 C31 120.2(7) . . C79 C59 H59 119.9 . . C31 C59 H59 119.9 . . C20 C60 C23 118.7(5) . . C20 C60 C17 118.7(5) . . C23 C60 C17 122.6(6) . . C69 C61 C117 117.6(7) . . C69 C61 P5 119.8(6) . . C117 C61 P5 122.5(7) . . C4A C62 C50 120.3(11) . . C4A C62 H62 119.8 . . C50 C62 H62 119.8 . . C82 C63 C70 121.5(6) . . C82 C63 H63 119.3 . . C70 C63 H63 119.3 . . C47 C64 C91 118.9(6) . . C47 C64 C25 122.4(7) . . C91 C64 C25 118.7(6) . . C101 C65 C68 119.2(7) . . C101 C65 C83 119.4(8) . . C68 C65 C83 121.2(9) . . C75 C66 C107 122.1(9) . . C75 C66 H66 118.9 . . C107 C66 H66 118.9 . . C30 C67 C21 119.7(6) 2_552 . C30 C67 H67 120.1 2_552 . C21 C67 H67 120.1 . . C55 C68 C65 120.8(9) . . C55 C68 H68 119.6 . . C65 C68 H68 119.6 . . C61 C69 C106 124.1(9) . . C61 C69 H69 117.9 . . C106 C69 H69 117.9 . . C32 C70 C63 119.0(6) . . C32 C70 C18 123.1(6) . . C63 C70 C18 118.0(6) . . C27 C71 C84 120.8(7) . . C27 C71 H71 119.6 . . C84 C71 H71 119.6 . . C82 C72 C52 121.4(7) . . C82 C72 H72 119.3 . . C52 C72 H72 119.3 . . C1E C73 C99 90.8(17) . . C1E C73 C123 64.8(16) . . C99 C73 C123 120.7(7) . . C1E C73 C99A 123(2) . . C99 C73 C99A 54.7(13) . . C123 C73 C99A 93.0(14) . . C1E C73 C95 114.2(16) . . C99 C73 C95 117.7(7) . . C123 C73 C95 121.6(7) . . C99A C73 C95 122.1(14) . . C95 C74 P1 173.8(7) . . C66 C75 C98 119.5(8) . . C66 C75 P6 123.8(6) . . C98 C75 P6 116.7(6) . . C43 C76 C118 118.7(8) . . C43 C76 P3 123.2(6) . . C118 C76 P3 118.0(6) . . C25 C77 P6 170.7(6) . . C128 C78 C124 120.0 . . C128 C78 P2 122.2(5) . . C124 C78 P2 117.8(5) . . C78 C128 C144 120.0 . . C78 C128 H128 120.0 . . C144 C128 H128 120.0 . . C152 C144 C128 120.0 . . C152 C144 H144 120.0 . . C128 C144 H144 120.0 . . C125 C152 C144 120.0 . . C125 C152 H152 120.0 . . C144 C152 H152 120.0 . . C124 C125 C152 120.0 . . C124 C125 H125 120.0 . . C152 C125 H125 120.0 . . C125 C124 C78 120.0 . . C125 C124 H124 120.0 . . C78 C124 H124 120.0 . . C58 C79 C59 119.8(7) . . C58 C79 H79 120.1 . . C59 C79 H79 120.1 . . C24 C80 P3 172.8(6) . . C28 C81 C56 121.2(6) . 2_552 C28 C81 H81 119.4 . . C56 C81 H81 119.4 2_552 . C63 C82 C72 118.6(6) . . C63 C82 C96 120.6(6) . 2_552 C72 C82 C96 120.7(7) . 2_552 C46 C83 C65 179.0(9) . . C88 C84 C71 121.2(7) . . C88 C84 H84 119.4 . . C71 C84 H84 119.4 . . C87 C85 C49 120.2(8) . . C87 C85 H85 119.9 . . C49 C85 H85 119.9 . . C34 C87 C85 119.2(8) . . C34 C87 H87 120.4 . . C85 C87 H87 120.4 . . C84 C88 C53 118.5(7) . . C84 C88 H88 120.8 . . C53 C88 H88 120.8 . . C103 C89 C15 122.7(9) . . C103 C89 H89 118.6 . . C15 C89 H89 118.6 . . C57 C91 C64 120.1(7) . . C57 C91 H91 120.0 . . C64 C91 H91 120.0 . . C17 C93 C99 120.2(9) . . C17 C93 H93 119.9 . . C99 C93 H93 119.9 . . C41 C94 C116 120.1(8) . . C41 C94 H94 119.9 . . C116 C94 H94 119.9 . . C74 C95 C73 178.7(8) . . C55 C96 C129 117.4(7) . . C55 C96 C82 122.3(7) . 2_552 C129 C96 C82 120.3(8) . 2_552 C54 C97 C50 113.7(15) . . C54 C97 C24 127.3(11) . . C50 C97 C24 118.2(13) . . C75 C98 C115 118.3(9) . . C75 C98 H98 120.9 . . C115 C98 H98 120.9 . . C73 C99 C93 119.5(9) . . C73 C99 H99 120.3 . . C93 C99 H99 120.3 . . C17 C100 C123 122.9(9) . . C17 C100 H100 118.5 . . C123 C100 H100 118.5 . . C65 C101 C129 120.2(8) . . C65 C101 H101 119.9 . . C129 C101 H101 119.9 . . C121 C102 C116 121.5(9) . . C121 C102 H102 119.3 . . C116 C102 H102 119.3 . . C104 C103 C89 117.1(10) . . C104 C103 H103 121.4 . . C89 C103 H103 121.4 . . C103 C104 C112 123.1(10) . . C103 C104 H104 118.4 . . C112 C104 H104 118.4 . . C121 C105 C41 121.5(8) . . C121 C105 H105 119.3 . . C41 C105 H105 119.3 . . C111 C106 C69 117.1(10) . . C111 C106 H106 121.4 . . C69 C106 H106 121.4 . . C122 C107 C66 119.0(10) . . C122 C107 H107 120.5 . . C66 C107 H107 120.5 . . C114 C108 C118 117.3(10) . . C114 C108 H108 121.4 . . C118 C108 H108 121.4 . . C132 C110 C138 120.0 . . C132 C110 P2 122.6(6) . . C138 C110 P2 116.8(6) . . C17A C132 C110 120.0 . . C17A C132 H132 120.0 . . C110 C132 H132 120.0 . . C132 C17A C86 120.0 . . C132 C17A H17A 120.0 . . C86 C17A H17A 120.0 . . C136 C86 C17A 120.0 . . C136 C86 H86 120.0 . . C17A C86 H86 120.0 . . C138 C136 C86 120.0 . . C138 C136 H136 120.0 . . C86 C136 H136 120.0 . . C136 C138 C110 120.0 . . C136 C138 H138 120.0 . . C110 C138 H138 120.0 . . C1A C11B C1C 120.0 . . C1A C11B P2 119.5(9) . . C1C C11B P2 120.2(9) . . C17B C1A C11B 120.0 . . C17B C1A H1A 120.0 . . C11B C1A H1A 120.0 . . C86B C17B C1A 120.0 . . C86B C17B H17B 120.0 . . C1A C17B H17B 120.0 . . C17B C86B C1B 120.0 . . C17B C86B H86B 120.0 . . C1B C86B H86B 120.0 . . C1C C1B C86B 120.0 . . C1C C1B H1B 120.0 . . C86B C1B H1B 120.0 . . C1B C1C C11B 120.0 . . C1B C1C H1C 120.0 . . C11B C1C H1C 120.0 . . C106 C111 C113 121.1(10) . . C106 C111 H111 119.4 . . C113 C111 H111 119.4 . . C104 C112 C35 117.7(9) . . C104 C112 H112 121.1 . . C35 C112 H112 121.1 . . C111 C113 C117 121.8(12) . . C111 C113 H113 119.1 . . C117 C113 H113 119.1 . . C119 C114 C108 122.7(11) . . C119 C114 H114 118.6 . . C108 C114 H114 118.6 . . C122 C115 C98 120.6(10) . . C122 C115 H115 119.7 . . C98 C115 H115 119.7 . . C102 C116 C94 119.4(9) . . C102 C116 H116 120.3 . . C94 C116 H116 120.3 . . C113 C117 C61 118.1(10) . . C113 C117 H117 121.0 . . C61 C117 H117 121.0 . . C108 C118 C76 121.4(9) . . C108 C118 H118 119.3 . . C76 C118 H118 119.3 . . C114 C119 C43 120.6(11) . . C114 C119 H119 119.7 . . C43 C119 H119 119.7 . . C102 C121 C105 119.1(9) . . C102 C121 H121 120.5 . . C105 C121 H121 120.5 . . C115 C122 C107 120.3(10) . . C115 C122 H122 119.8 . . C107 C122 H122 119.8 . . C73 C123 C100 118.4(8) . . C73 C123 H123 120.8 . . C100 C123 H123 120.8 . . C96 C129 C101 120.0(9) . . C96 C129 H129 120.0 . . C101 C129 H129 120.0 . . C62 C4A C45 119.2(11) . . C62 C4A C52 125.9(9) . . C45 C4A C52 114.9(9) . . C12A C5A C8A 120.0 . . C12A C5A P1 121.3(5) . . C8A C5A P1 118.6(5) . . C5A C12A C14A 120.0 . . C5A C12A H12A 120.0 . . C14A C12A H12A 120.0 . . C12A C14A C7A 120.0 . . C12A C14A H14A 120.0 . . C7A C14A H14A 120.0 . . C6A C7A C14A 120.0 . . C6A C7A H7A 120.0 . . C14A C7A H7A 120.0 . . C8A C6A C7A 120.0 . . C8A C6A H6A 120.0 . . C7A C6A H6A 120.0 . . C6A C8A C5A 120.0 . . C6A C8A H8A 120.0 . . C5A C8A H8A 120.0 . . C3 C5B C1 120.0 . . C3 C5B P1 120.2(7) . . C1 C5B P1 119.8(7) . . C19 C3 C5B 120.0 . . C19 C3 H3 120.0 . . C5B C3 H3 120.0 . . C7B C19 C3 120.0 . . C7B C19 H19 120.0 . . C3 C19 H19 120.0 . . C19 C7B C2 120.0 . . C19 C7B H7B 120.0 . . C2 C7B H7B 120.0 . . C1 C2 C7B 120.0 . . C1 C2 H2 120.0 . . C7B C2 H2 120.0 . . C2 C1 C5B 120.0 . . C2 C1 H1 120.0 . . C5B C1 H1 120.0 . . Cl1 C1S Cl2 108.1(8) . . Cl1 C1S H1SA 110.1 . . Cl2 C1S H1SA 110.1 . . Cl1 C1S H1SB 110.1 . . Cl2 C1S H1SB 110.1 . . H1SA C1S H1SB 108.4 . . Cl3 C2S Cl4 113.8(8) . . Cl3 C2S H2SA 108.8 . . Cl4 C2S H2SA 108.8 . . Cl3 C2S H2SB 108.8 . . Cl4 C2S H2SB 108.8 . . H2SA C2S H2SB 107.7 . . C1E C1D C17 120(3) . . C1E C1D H1D 119.9 . . C17 C1D H1D 119.9 . . C73 C1E C1D 116(3) . . C73 C1E H1E 121.8 . . C1D C1E H1E 121.8 . . C17 C93A C99A 124(3) . . C17 C93A H93A 117.8 . . C99A C93A H93A 117.8 . . C93A C99A C73 120(3) . . C93A C99A H99A 120.1 . . C73 C99A H99A 120.1 . . C45A C4B C52 135(3) . . C45A C4B C62A 111(3) . . C52 C4B C62A 112(2) . . C54A C45A C4B 122(3) . . C54A C45A H45A 118.9 . . C4B C45A H45A 118.9 . . C50A C62A C4B 129(3) . . C50A C62A H62A 115.3 . . C4B C62A H62A 115.3 . . C62A C50A C97A 113(3) . . C62A C50A H50A 123.5 . . C97A C50A H50A 123.5 . . C50A C97A C24 129(3) . . C50A C97A C54A 115(4) . . C24 C97A C54A 106(3) . . C45A C54A C97A 116(3) . . C45A C54A H54A 122.0 . . C97A C54A H54A 122.0 . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 I2 Cu2 2.5658(9) . I1 Cu1 2.5520(10) . Cu2 P4 2.2690(18) . Cu2 P6 2.2759(17) . Cu2 P5 2.2847(18) . Cu1 P2 2.274(2) . Cu1 P3 2.284(2) . Cu1 P1 2.289(2) . P4 C5 1.753(8) . P4 C10 1.817(7) . P4 C6 1.819(6) . P5 C16 1.761(8) . P5 C61 1.773(7) . P5 C27 1.825(6) . P1 C74 1.754(8) . P1 C5B 1.819(9) . P1 C22 1.826(7) . P1 C5A 1.829(6) . P6 C77 1.741(8) . P6 C15 1.792(7) . P6 C75 1.819(8) . P2 C46 1.740(8) . P2 C110 1.769(8) . P2 C78 1.820(5) . P2 C11B 1.905(12) . P3 C80 1.747(8) . P3 C41 1.803(8) . P3 C76 1.812(7) . C4 C13 1.364(8) . C4 C8 1.397(8) . C4 H4 0.9500 . C5 C11 1.216(8) . C6 C7 1.384(8) . C6 C42 1.385(8) . C7 C26 1.376(8) . C7 H7 0.9500 . C8 C38 1.378(8) . C8 C11 1.428(9) . C9 C29 1.383(8) . C9 C39 1.405(8) . C9 H9 0.9500 . C10 C31 1.363(9) . C10 C40 1.408(8) . C12 C13 1.396(8) . C12 C14 1.406(8) . C12 C29 1.474(8) . C13 H13 0.9500 . C14 C38 1.369(8) . C14 H14 0.9500 . C15 C35 1.357(9) . C15 C89 1.399(11) . C16 C44 1.187(8) . C17 C93A 1.29(3) . C17 C100 1.347(10) . C17 C93 1.392(11) . C17 C60 1.472(8) . C17 C1D 1.48(4) . C18 C33 1.374(9) . C18 C57 1.381(10) . C18 C70 1.490(9) . C20 C60 1.380(8) . C20 C39 1.401(8) . C20 H20 0.9500 . C21 C67 1.370(8) . C21 C28 1.410(8) . C21 C44 1.449(10) . C22 C37 1.381(10) . C22 C49 1.382(10) . C23 C60 1.383(8) . C23 C29 1.400(8) . C23 H23 0.9500 . C24 C80 1.191(9) . C24 C97 1.44(2) . C24 C97A 1.46(6) . C25 C77 1.191(8) . C25 C64 1.459(10) . C26 C51 1.363(8) . C26 H26 0.9500 . C27 C48 1.359(8) . C27 C71 1.364(9) . C28 C81 1.363(9) . C28 H28 0.9500 . C30 C67 1.367(8) 2_552 C30 C56 1.400(8) . C30 H30 0.9500 . C31 C59 1.395(10) . C31 H31 0.9500 . C32 C70 1.366(9) . C32 C52 1.403(9) . C32 H32 0.9500 . C33 C47 1.380(9) . C33 H33 0.9500 . C34 C37 1.366(11) . C34 C87 1.371(12) . C34 H34 0.9500 . C35 C112 1.413(11) . C35 H35 0.9500 . C36 C51 1.389(8) . C36 C42 1.398(8) . C36 H36 0.9500 . C37 H37 0.9500 . C38 H38 0.9500 . C39 C56 1.476(8) . C40 C58 1.381(9) . C40 H40 0.9500 . C41 C94 1.356(10) . C41 C105 1.411(10) . C42 H42 0.9500 . C43 C76 1.381(10) . C43 C119 1.385(13) . C43 H43 0.9500 . C45 C54 1.355(12) . C45 C4A 1.403(14) . C45 H45 0.9500 . C46 C83 1.185(10) . C47 C64 1.384(9) . C47 H47 0.9500 . C48 C53 1.377(9) . C48 H48 0.9500 . C49 C85 1.383(11) . C49 H49 0.9500 . C50 C62 1.363(14) . C50 C97 1.432(19) . C50 H50 0.9500 . C51 H51 0.9500 . C52 C72 1.388(10) . C52 C4B 1.44(4) . C52 C4A 1.545(15) . C53 C88 1.380(9) . C53 H53 0.9500 . C54 C97 1.320(19) . C54 H54 0.9500 . C55 C68 1.366(10) . C55 C96 1.373(11) . C55 H55 0.9500 . C56 C81 1.379(8) 2_552 C57 C91 1.384(9) . C57 H57 0.9500 . C58 C79 1.350(10) . C58 H58 0.9500 . C59 C79 1.357(10) . C59 H59 0.9500 . C61 C69 1.371(10) . C61 C117 1.387(11) . C62 C4A 1.294(15) . C62 H62 0.9500 . C63 C82 1.377(9) . C63 C70 1.397(9) . C63 H63 0.9500 . C64 C91 1.398(9) . C65 C101 1.355(12) . C65 C68 1.375(11) . C65 C83 1.447(11) . C66 C75 1.349(10) . C66 C107 1.383(12) . C66 H66 0.9500 . C67 C30 1.367(8) 2_552 C67 H67 0.9500 . C68 H68 0.9500 . C69 C106 1.374(11) . C69 H69 0.9500 . C71 C84 1.378(10) . C71 H71 0.9500 . C72 C82 1.384(10) . C72 H72 0.9500 . C73 C1E 1.29(4) . C73 C99 1.370(11) . C73 C123 1.374(11) . C73 C99A 1.38(3) . C73 C95 1.456(10) . C74 C95 1.202(9) . C75 C98 1.390(10) . C76 C118 1.391(11) . C78 C128 1.3900 . C78 C124 1.3900 . C128 C144 1.3900 . C128 H128 0.9500 . C144 C152 1.3900 . C144 H144 0.9500 . C152 C125 1.3900 . C152 H152 0.9500 . C125 C124 1.3900 . C125 H125 0.9500 . C124 H124 0.9500 . C79 H79 0.9500 . C81 C56 1.379(8) 2_552 C81 H81 0.9500 . C82 C96 1.498(10) 2_552 C84 C88 1.360(10) . C84 H84 0.9500 . C85 C87 1.382(12) . C85 H85 0.9500 . C87 H87 0.9500 . C88 H88 0.9500 . C89 C103 1.385(12) . C89 H89 0.9500 . C91 H91 0.9500 . C93 C99 1.410(12) . C93 H93 0.9500 . C94 C116 1.402(12) . C94 H94 0.9500 . C96 C129 1.395(11) . C96 C82 1.498(10) 2_552 C98 C115 1.419(13) . C98 H98 0.9500 . C99 H99 0.9500 . C100 C123 1.398(12) . C100 H100 0.9500 . C101 C129 1.419(12) . C101 H101 0.9500 . C102 C121 1.335(13) . C102 C116 1.388(14) . C102 H102 0.9500 . C103 C104 1.363(13) . C103 H103 0.9500 . C104 C112 1.372(12) . C104 H104 0.9500 . C105 C121 1.379(12) . C105 H105 0.9500 . C106 C111 1.348(15) . C106 H106 0.9500 . C107 C122 1.371(14) . C107 H107 0.9500 . C108 C114 1.370(16) . C108 C118 1.387(13) . C108 H108 0.9500 . C110 C132 1.3900 . C110 C138 1.3900 . C132 C17A 1.3900 . C132 H132 0.9500 . C17A C86 1.3900 . C17A H17A 0.9500 . C86 C136 1.3900 . C86 H86 0.9500 . C136 C138 1.3900 . C136 H136 0.9500 . C138 H138 0.9500 . C11B C1A 1.3900 . C11B C1C 1.3900 . C1A C17B 1.3900 . C1A H1A 0.9500 . C17B C86B 1.3900 . C17B H17B 0.9500 . C86B C1B 1.3900 . C86B H86B 0.9500 . C1B C1C 1.3900 . C1B H1B 0.9500 . C1C H1C 0.9500 . C111 C113 1.356(16) . C111 H111 0.9500 . C112 H112 0.9500 . C113 C117 1.391(14) . C113 H113 0.9500 . C114 C119 1.330(16) . C114 H114 0.9500 . C115 C122 1.353(15) . C115 H115 0.9500 . C116 H116 0.9500 . C117 H117 0.9500 . C118 H118 0.9500 . C119 H119 0.9500 . C121 H121 0.9500 . C122 H122 0.9500 . C123 H123 0.9500 . C129 H129 0.9500 . C5A C12A 1.3900 . C5A C8A 1.3900 . C12A C14A 1.3900 . C12A H12A 0.9500 . C14A C7A 1.3900 . C14A H14A 0.9500 . C7A C6A 1.3900 . C7A H7A 0.9500 . C6A C8A 1.3900 . C6A H6A 0.9500 . C8A H8A 0.9500 . C5B C3 1.3900 . C5B C1 1.3900 . C3 C19 1.3900 . C3 H3 0.9500 . C19 C7B 1.3900 . C19 H19 0.9500 . C7B C2 1.3900 . C7B H7B 0.9500 . C2 C1 1.3900 . C2 H2 0.9500 . C1 H1 0.9500 . Cl1 C1S 1.767(13) . Cl2 C1S 1.790(11) . C1S H1SA 0.9900 . C1S H1SB 0.9900 . Cl3 C2S 1.692(13) . Cl4 C2S 1.730(14) . C2S H2SA 0.9900 . C2S H2SB 0.9900 . C1D C1E 1.47(5) . C1D H1D 0.9500 . C1E H1E 0.9500 . C93A C99A 1.37(4) . C93A H93A 0.9500 . C99A H99A 0.9500 . C4B C45A 1.41(4) . C4B C62A 1.58(5) . C45A C54A 1.39(3) . C45A H45A 0.9500 . C62A C50A 1.35(4) . C62A H62A 0.9500 . C50A C97A 1.40(5) . C50A H50A 0.9500 . C97A C54A 1.70(7) . C54A H54A 0.9500 . loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 -0.005 0.000 0.000 4915 747 ' ' 2 0.034 0.500 0.766 4915 747 ' '