#------------------------------------------------------------------------------ #$Date: 2024-08-05 21:09:59 +0300 (Mon, 05 Aug 2024) $ #$Revision: 293770 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/17/1571754.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_1571754 loop_ _publ_author_name 'Swain, Asim' 'Radacki, Krzysztof' 'Braunschweig, Holger' 'Ravat, Prince' _publ_section_title ; Helically twisted nanoribbons via stereospecific annulative π-extension reaction employing [7]helicene as a molecular wrench. ; _journal_issue 30 _journal_name_full 'Chemical science' _journal_page_first 11737 _journal_page_last 11747 _journal_paper_doi 10.1039/d4sc01814a _journal_volume 15 _journal_year 2024 _chemical_absolute_configuration unk _chemical_formula_moiety 'C80 H54, 3(C H2 Cl2)' _chemical_formula_sum 'C83 H60 Cl6' _chemical_formula_weight 1270.01 _space_group_crystal_system triclinic _space_group_IT_number 1 _space_group_name_Hall 'P 1' _space_group_name_H-M_alt 'P 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _atom_sites_solution_secondary difmap _audit_creation_method 'CIF-fill 1.2z (K.Radacki, 2005-22)' _audit_update_record ; 2023-12-18 deposited with the CCDC. 2024-05-29 downloaded from the CCDC. ; _cell_angle_alpha 114.189(3) _cell_angle_beta 109.595(3) _cell_angle_gamma 93.418(2) _cell_formula_units_Z 2 _cell_length_a 14.6922(4) _cell_length_b 15.4658(4) _cell_length_c 16.5251(4) _cell_measurement_reflns_used 10672 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 69.1630 _cell_measurement_theta_min 3.1690 _cell_volume 3140.92(19) _computing_cell_refinement 'CrysAlisPro 1.171.42.57a (Rigaku OD, 2022)' _computing_data_collection 'CrysAlisPro 1.171.42.57a (Rigaku OD, 2022)' _computing_data_reduction 'CrysAlisPro 1.171.42.57a (Rigaku OD, 2022)' _computing_molecular_graphics 'ShelXLe (Huebschle et all, 2011)' _computing_publication_material 'SHELXL-2018/3 (Sheldrick, 2018)' _computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)' _computing_structure_solution 'SHELXT (Sheldrick, 2014)' _diffrn_ambient_environment N~2~ _diffrn_ambient_temperature 100.01(10) _diffrn_detector HPA _diffrn_detector_area_resol_mean 10.0 _diffrn_detector_type 'HyPix Arc150' _diffrn_measured_fraction_theta_full 0.954 _diffrn_measured_fraction_theta_max 0.900 _diffrn_measurement_details ; List of Runs (angles in degrees, time in seconds): # Type Start End Width t~exp~ \w \q \k \f Frames -------------------------------------------------------------------------- 1 \w -81.00 -49.00 0.50 2.00 -- -65.03 -15.00-120.00 64 2 \w 28.00 98.00 0.50 2.00 -- 65.06 0.00 60.00 140 3 \w 40.00 109.00 0.50 2.00 -- 65.06 15.00 120.00 138 4 \w 28.00 74.00 0.50 2.00 -- 65.06 -95.00 120.00 92 5 \w 36.00 109.00 0.50 2.00 -- 65.06 15.00 -30.00 146 6 \w 29.00 61.00 0.50 2.00 -- 65.06 -95.00 150.00 64 7 \w 30.00 69.00 0.50 2.00 -- 65.06 -95.00 0.00 78 8 \w 31.00 57.00 0.50 2.00 -- 65.06 -95.00 -90.00 52 9 \w 61.00 92.00 0.50 2.00 -- 65.06-126.00 -90.00 62 10 \w 28.00 61.00 0.50 2.00 -- 65.06 -95.00-150.00 66 11 \w 39.00 92.00 0.50 2.00 -- 65.06-126.00 90.00 106 12 \w 24.00 51.00 0.50 2.00 -- 65.06-126.00 -90.00 54 13 \w 59.00 108.00 0.50 2.00 -- 65.06 15.00-120.00 98 14 \w 36.00 70.00 0.50 2.00 -- 71.48 -95.00 60.00 68 15 \w -102.00 -59.00 0.50 2.00 -- -73.64 126.00-150.00 86 16 \w -81.00 -48.00 0.50 2.00 -- -73.64 -15.00 -60.00 66 17 \w -110.00 -83.00 0.50 2.00 -- -73.64 -15.00 -60.00 54 18 \w -59.00 -30.00 0.50 2.00 -- -73.64 126.00 60.00 58 19 \w -102.00 -66.00 0.50 2.00 -- -73.64 126.00 60.00 72 20 \w -101.00 -35.00 0.50 2.00 -- -73.64 126.00-120.00 132 21 \w -101.00 -34.00 0.50 2.00 -- -75.71 126.00-180.00 134 22 \w -118.00 -74.00 0.50 2.00 -- -75.71-126.00 120.00 88 23 \w -89.00 -33.00 0.50 2.00 -- -75.71 126.00 -30.00 112 24 \w -117.00 -77.00 0.50 2.00 -- -75.71-126.00 -90.00 80 25 \w -120.00 -46.00 0.50 2.00 -- -75.71 -15.00 60.00 148 26 \w -115.00-112.50 0.50 2.00 -- -75.71-126.00 60.00 5 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'Rigaku XtaLAB Synergy-R' _diffrn_measurement_method '\w scans' _diffrn_radiation_monochromator 'multi-layer mirror' _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_unetI/netI 0.0373 _diffrn_reflns_Laue_measured_fraction_full 0.954 _diffrn_reflns_Laue_measured_fraction_max 0.900 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_number 31564 _diffrn_reflns_point_group_measured_fraction_full 0.681 _diffrn_reflns_point_group_measured_fraction_max 0.636 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 73.493 _diffrn_reflns_theta_min 3.191 _diffrn_source 'rotating-anode X-ray tube' _diffrn_source_type 'PhotonJet R X-ray Source' _exptl_absorpt_coefficient_mu 2.862 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.64500 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.42.57a (Rigaku Oxford Diffraction, 2022) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour 'clear yellow' _exptl_crystal_density_diffrn 1.343 _exptl_crystal_description plate _exptl_crystal_F_000 1320 _exptl_crystal_size_max 0.181 _exptl_crystal_size_mid 0.110 _exptl_crystal_size_min 0.024 _refine_diff_density_max 0.831 _refine_diff_density_min -0.807 _refine_diff_density_rms 0.104 _refine_ls_abs_structure_details ; Classical Flack method preferred over Parsons because s.u. lower. ; _refine_ls_abs_structure_Flack 0.003(19) _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 1648 _refine_ls_number_reflns 31564 _refine_ls_number_restraints 235 _refine_ls_restrained_S_all 1.059 _refine_ls_R_factor_all 0.1143 _refine_ls_R_factor_gt 0.0936 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2424 _refine_ls_wR_factor_ref 0.2691 _reflns_Friedel_coverage 0.414 _reflns_Friedel_fraction_full 0.408 _reflns_Friedel_fraction_max 0.372 _reflns_number_gt 24246 _reflns_number_total 31564 _reflns_threshold_expression 'I > 2\s(I)' _twin_dimensionality triperiodic _twin_formation_mechanism gt _twin_morphology polysynthetic _twin_special_details ; Component 2 rotated by 179.8918\% around [-0.01 0.90 -0.44] (reciprocal) or [0.04 1.00 -0.04] (direct) ; _cod_data_source_file d4sc01814a3.cif _cod_data_source_block KR1104 _cod_depositor_comments 'Adding full bibliography for 1571753--1571754.cif.' _cod_original_cell_volume 3140.90(17) _cod_database_code 1571754 _shelx_shelxl_version_number 2018/3 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_min 0.625 _shelx_estimated_absorpt_t_max 0.934 _shelx_res_file ; TITL KR1104_only1_twin1_hklf4 in P1 KR1104_only1_twin1_hklf5.res created by SHELXL-2018/3 at 12:05:24 on 30-May-2022 REM P1 (#1 in standard setting) CELL 1.54184 14.692167 15.465808 16.525138 114.1894 109.5954 93.4177 ZERR 2.00 0.000396 0.000434 0.000448 0.0026 0.0025 0.0022 LATT -1 SFAC C H Cl UNIT 166 120 12 REM CrysAlisPro recorded range (K): Min=100.0; max=100.1; aver:100.0 TEMP -173 SIZE 0.181 0.110 0.024 L.S. 30 BOND LIST 4 acta FMAP 2 PLAN 20 WGHT 0.200000 BASF 0.30912 FVAR 3.18518 0.71218 0.85490 RESI 1 MAIN C1 1 0.732224 0.666601 0.318514 11.00000 0.03376 0.04287 = 0.03410 0.01558 0.01305 0.00538 AFIX 43 H1 2 0.704586 0.610995 0.320876 11.00000 -1.20000 AFIX 0 C2 1 0.829977 0.711980 0.373554 11.00000 0.02946 0.05500 = 0.04180 0.02378 0.00791 0.00911 AFIX 43 H2 2 0.869480 0.687583 0.414191 11.00000 -1.20000 AFIX 0 C3 1 0.872650 0.792556 0.371426 11.00000 0.03159 0.06116 = 0.04249 0.01941 0.00280 0.00305 AFIX 43 H3 2 0.941286 0.821707 0.409127 11.00000 -1.20000 AFIX 0 C4 1 0.816513 0.831162 0.315025 11.00000 0.03621 0.03610 = 0.04791 0.01126 0.01334 -0.00134 AFIX 43 H4 2 0.845335 0.888913 0.316833 11.00000 -1.20000 AFIX 0 C5 1 0.715393 0.784036 0.254261 11.00000 0.03534 0.03913 = 0.04465 0.01882 0.01553 0.00965 C6 1 0.658673 0.814080 0.183350 11.00000 0.04478 0.03585 = 0.04987 0.02011 0.01858 0.00861 AFIX 43 H6 2 0.683771 0.874321 0.187218 11.00000 -1.20000 AFIX 0 C7 1 0.572899 0.758558 0.113883 11.00000 0.03697 0.03817 = 0.04580 0.02739 0.01380 0.01505 AFIX 43 H7 2 0.539922 0.775583 0.064247 11.00000 -1.20000 AFIX 0 C8 1 0.529332 0.672993 0.112878 11.00000 0.02958 0.03570 = 0.04373 0.01766 0.01166 0.00762 C9 1 0.445648 0.602127 0.030319 11.00000 0.02940 0.04531 = 0.04586 0.02458 0.00744 0.00877 AFIX 43 H9 2 0.418033 0.613963 -0.023979 11.00000 -1.20000 AFIX 0 C10 1 0.405834 0.522000 0.026693 11.00000 0.03726 0.02938 = 0.04144 0.01868 0.01660 0.00934 AFIX 43 H10 2 0.357765 0.473032 -0.033028 11.00000 -1.20000 AFIX 0 C11 1 0.432836 0.506066 0.110568 11.00000 0.03128 0.03007 = 0.03660 0.01207 0.01097 0.00519 C12 1 0.391681 0.417507 0.107999 11.00000 0.02912 0.03462 = 0.03847 0.01707 0.01033 0.01180 C13 1 0.299393 0.347475 0.032187 11.00000 0.02706 0.03365 = 0.03673 0.02065 0.00968 0.01131 C14 1 0.226155 0.372196 -0.027681 11.00000 0.03079 0.02573 = 0.03972 0.01111 0.01138 0.00322 AFIX 43 H14 2 0.234914 0.437694 -0.017628 11.00000 -1.20000 AFIX 0 C15 1 0.141128 0.305328 -0.101223 11.00000 0.02335 0.04020 = 0.03485 0.01517 0.00151 0.00723 C16 1 0.124023 0.212347 -0.110130 11.00000 0.02295 0.02929 = 0.04601 0.01971 0.00560 0.00782 AFIX 43 H16 2 0.066751 0.165419 -0.161935 11.00000 -1.20000 AFIX 0 C17 1 0.187562 0.185579 -0.046101 11.00000 0.02379 0.03080 = 0.04740 0.01825 0.00852 0.00384 C18 1 0.171247 0.088380 -0.053776 11.00000 0.03212 0.03674 = 0.03779 0.01783 0.00950 0.00606 C19 1 0.073374 0.026663 -0.095591 11.00000 0.04077 0.03131 = 0.04185 0.01541 0.01661 0.00888 C20 1 -0.012695 0.065041 -0.102863 11.00000 0.03680 0.03190 = 0.05602 0.02040 0.01800 0.01282 AFIX 43 H20 2 -0.007323 0.132118 -0.086649 11.00000 -1.20000 AFIX 0 C21 1 -0.102468 0.007697 -0.132538 11.00000 0.03934 0.04180 = 0.04919 0.02137 0.01029 0.01330 AFIX 43 H21 2 -0.159749 0.033932 -0.142494 11.00000 -1.20000 AFIX 0 C22 1 -0.112770 -0.089483 -0.148890 11.00000 0.03800 0.04259 = 0.04206 0.02122 0.01954 0.01640 C23 1 -0.207972 -0.148408 -0.179947 11.00000 0.03866 0.03199 = 0.04745 0.01549 0.01806 0.00805 AFIX 43 H23 2 -0.264751 -0.122338 -0.194781 11.00000 -1.20000 AFIX 0 C24 1 -0.220774 -0.238809 -0.189092 11.00000 0.04432 0.04393 = 0.04754 0.01998 0.02060 0.00805 AFIX 43 H24 2 -0.285770 -0.278241 -0.216646 11.00000 -1.20000 AFIX 0 C25 1 -0.133643 -0.276832 -0.156244 11.00000 0.04352 0.04192 = 0.04359 0.01266 0.01800 0.00494 C26 1 -0.145319 -0.364532 -0.150823 11.00000 0.04227 0.03720 = 0.06150 0.01752 0.02403 0.00168 AFIX 43 H26 2 -0.210103 -0.402640 -0.174188 11.00000 -1.20000 AFIX 0 C27 1 -0.066569 -0.395028 -0.113268 11.00000 0.05806 0.03572 = 0.07261 0.02742 0.03224 0.01079 AFIX 43 H27 2 -0.075076 -0.454722 -0.109998 11.00000 -1.20000 AFIX 0 C28 1 0.029885 -0.338172 -0.078227 11.00000 0.05721 0.03956 = 0.04307 0.01586 0.02065 0.01234 AFIX 43 H28 2 0.086156 -0.360237 -0.051981 11.00000 -1.20000 AFIX 0 C29 1 0.042747 -0.252243 -0.081788 11.00000 0.04195 0.03547 = 0.04511 0.02238 0.01329 0.00797 AFIX 43 H29 2 0.107834 -0.212910 -0.053983 11.00000 -1.20000 AFIX 0 C30 1 -0.038960 -0.220314 -0.126113 11.00000 0.04131 0.03158 = 0.03989 0.01227 0.02325 0.00661 C31 1 -0.029715 -0.127913 -0.132039 11.00000 0.03382 0.03034 = 0.03701 0.00942 0.01496 0.00471 C32 1 0.062994 -0.074133 -0.118229 11.00000 0.04533 0.03129 = 0.03748 0.01253 0.01686 0.00449 C33 1 0.148932 -0.113871 -0.126708 11.00000 0.03304 0.03226 = 0.03519 0.01566 0.00940 0.00829 C34 1 0.140572 -0.212234 -0.194475 11.00000 0.03613 0.02749 = 0.03726 0.01409 0.01096 0.00453 C35 1 0.052159 -0.273775 -0.281369 11.00000 0.03446 0.04021 = 0.04397 0.01654 0.01403 0.00568 C36 1 -0.026688 -0.233063 -0.321826 11.00000 0.04005 0.03969 = 0.04741 0.01514 0.01953 0.00681 AFIX 43 H36 2 -0.021306 -0.164799 -0.291102 11.00000 -1.20000 AFIX 0 C37 1 -0.109960 -0.292160 -0.404737 11.00000 0.03687 0.06240 = 0.03610 0.01366 0.01173 0.00788 AFIX 43 H37 2 -0.161076 -0.265169 -0.431729 11.00000 -1.20000 AFIX 0 C38 1 -0.116677 -0.394051 -0.448119 11.00000 0.03620 0.06645 = 0.05243 0.01431 0.00353 -0.00604 AFIX 43 H38 2 -0.174256 -0.435896 -0.503536 11.00000 -1.20000 AFIX 0 C39 1 -0.043368 -0.432325 -0.412401 11.00000 0.04675 0.04139 = 0.05154 0.00600 0.00777 0.00700 AFIX 43 H39 2 -0.050316 -0.500871 -0.442405 11.00000 -1.20000 AFIX 0 C40 1 0.044555 -0.372276 -0.330487 11.00000 0.03610 0.03448 = 0.05182 0.01533 0.01394 0.00938 C41 1 0.125955 -0.414212 -0.302095 11.00000 0.04859 0.02656 = 0.06248 0.01416 0.02220 0.00870 AFIX 43 H41 2 0.118627 -0.482814 -0.331979 11.00000 -1.20000 AFIX 0 C42 1 0.215531 -0.353728 -0.230591 11.00000 0.04577 0.03344 = 0.05326 0.01593 0.01466 0.00883 AFIX 43 H42 2 0.271796 -0.380538 -0.216009 11.00000 -1.20000 AFIX 0 C43 1 0.224874 -0.251874 -0.178409 11.00000 0.04225 0.03394 = 0.04359 0.02072 0.01737 0.00769 C44 1 0.318366 -0.190492 -0.110790 11.00000 0.03616 0.03556 = 0.04821 0.02792 0.01308 0.01314 AFIX 43 H44 2 0.375534 -0.216795 -0.099982 11.00000 -1.20000 AFIX 0 C45 1 0.326286 -0.094253 -0.061507 11.00000 0.03037 0.03941 = 0.04089 0.02212 0.00442 0.00093 AFIX 43 H45 2 0.390677 -0.052643 -0.022775 11.00000 -1.20000 AFIX 0 C46 1 0.243315 -0.052710 -0.064922 11.00000 0.03443 0.03332 = 0.04511 0.02402 0.01744 0.01482 C47 1 0.254322 0.052609 -0.015825 11.00000 0.02866 0.03024 = 0.04270 0.01493 0.00832 -0.00091 C48 1 0.342225 0.123772 0.063357 11.00000 0.03418 0.03150 = 0.04329 0.01382 0.01170 0.00722 C49 1 0.413624 0.098867 0.126916 11.00000 0.03622 0.03818 = 0.03499 0.01784 0.00225 0.00797 AFIX 43 H49 2 0.403959 0.033435 0.117005 11.00000 -1.20000 AFIX 0 C50 1 0.496808 0.165996 0.202794 11.00000 0.02929 0.04859 = 0.03706 0.02318 0.00630 0.00624 C51 1 0.506583 0.263620 0.219464 11.00000 0.03380 0.04199 = 0.03943 0.01883 0.00783 0.01006 AFIX 43 H51 2 0.564630 0.310075 0.270475 11.00000 -1.20000 AFIX 0 C52 1 0.436685 0.295045 0.165898 11.00000 0.03647 0.03559 = 0.03288 0.01598 0.01110 0.00923 C53 1 0.445505 0.394015 0.182658 11.00000 0.03139 0.02684 = 0.03780 0.01112 0.01266 0.00614 C54 1 0.505474 0.477388 0.277097 11.00000 0.02716 0.03517 = 0.03415 0.01229 0.00914 0.00670 C55 1 0.529341 0.467601 0.364764 11.00000 0.04368 0.03537 = 0.04454 0.02441 0.01653 0.01479 AFIX 43 H55 2 0.510485 0.405857 0.361127 11.00000 -1.20000 AFIX 0 C56 1 0.577653 0.544704 0.450679 11.00000 0.04007 0.03991 = 0.03190 0.01918 0.01234 0.01059 AFIX 43 H56 2 0.601710 0.534557 0.506342 11.00000 -1.20000 AFIX 0 C57 1 0.594626 0.640842 0.462536 11.00000 0.02565 0.04375 = 0.03381 0.00909 0.01013 0.01002 C58 1 0.642358 0.722328 0.554941 11.00000 0.03195 0.04450 = 0.04037 0.01563 0.01313 0.00762 AFIX 43 H58 2 0.667720 0.711852 0.610317 11.00000 -1.20000 AFIX 0 C59 1 0.652470 0.812397 0.566021 11.00000 0.03660 0.03872 = 0.04177 0.00809 0.01034 -0.00485 AFIX 43 H59 2 0.691341 0.864606 0.628025 11.00000 -1.20000 AFIX 0 C60 1 0.606057 0.833530 0.486473 11.00000 0.03818 0.03206 = 0.04063 0.00863 0.01510 0.00494 C61 1 0.606722 0.928676 0.501212 11.00000 0.04557 0.03862 = 0.05636 0.01434 0.02053 0.00768 AFIX 43 H61 2 0.645702 0.980844 0.563209 11.00000 -1.20000 AFIX 0 C62 1 0.551966 0.949405 0.427767 11.00000 0.05424 0.04066 = 0.06404 0.02612 0.02861 0.01581 AFIX 43 H62 2 0.553895 1.014734 0.438129 11.00000 -1.20000 AFIX 0 C63 1 0.494955 0.872718 0.339733 11.00000 0.03897 0.04688 = 0.05330 0.02140 0.01964 0.01728 AFIX 43 H63 2 0.455182 0.885525 0.289098 11.00000 -1.20000 AFIX 0 C64 1 0.493602 0.776849 0.322350 11.00000 0.03677 0.03737 = 0.04394 0.01956 0.02063 0.01449 AFIX 43 H64 2 0.450444 0.725915 0.261171 11.00000 -1.20000 AFIX 0 C65 1 0.553384 0.753133 0.391630 11.00000 0.02455 0.04025 = 0.04820 0.01836 0.01514 0.00754 C66 1 0.556558 0.655197 0.377274 11.00000 0.02941 0.03203 = 0.04143 0.01594 0.01252 0.00791 C67 1 0.524676 0.571377 0.283649 11.00000 0.02986 0.03383 = 0.03160 0.01137 0.01382 0.00774 C68 1 0.511066 0.576586 0.195437 11.00000 0.03861 0.01978 = 0.04403 0.01210 0.02067 0.01308 C69 1 0.568841 0.651399 0.190902 11.00000 0.02948 0.02644 = 0.03868 0.01062 0.00880 0.00911 C70 1 0.672114 0.702005 0.258141 11.00000 0.03208 0.03445 = 0.03098 0.01236 0.01564 0.01165 C71 1 0.281781 0.252753 0.024666 11.00000 0.03047 0.03651 = 0.03241 0.00912 0.01281 0.00377 C72 1 0.353078 0.222376 0.084012 11.00000 0.03994 0.02725 = 0.03767 0.01324 0.01760 0.01504 C73 1 0.067682 0.334098 -0.172671 11.00000 0.02853 0.03511 = 0.05460 0.02450 0.01389 0.01088 C74 1 0.096299 0.439487 -0.149112 11.00000 0.04727 0.03668 = 0.06865 0.02951 0.01606 0.01041 AFIX 137 H74A 2 0.046772 0.453050 -0.196649 11.00000 -1.50000 H74B 2 0.161471 0.452705 -0.150922 11.00000 -1.50000 H74C 2 0.099253 0.481202 -0.084455 11.00000 -1.50000 AFIX 0 C75 1 -0.035824 0.314693 -0.170661 11.00000 0.02806 0.05896 = 0.05030 0.02641 0.01314 0.01612 AFIX 137 H75A 2 -0.085553 0.322057 -0.222944 11.00000 -1.50000 H75B 2 -0.034995 0.361395 -0.108465 11.00000 -1.50000 H75C 2 -0.052517 0.248328 -0.179301 11.00000 -1.50000 AFIX 0 C76 1 0.064438 0.271421 -0.271775 11.00000 0.04550 0.04258 = 0.04579 0.02322 0.01202 0.01332 AFIX 137 H76A 2 0.011302 0.281209 -0.319862 11.00000 -1.50000 H76B 2 0.051705 0.202824 -0.285753 11.00000 -1.50000 H76C 2 0.128194 0.289418 -0.274242 11.00000 -1.50000 AFIX 0 C77 1 0.575885 0.138549 0.273532 11.00000 0.04270 0.04447 = 0.05013 0.03128 0.01129 0.01285 C78 1 0.562987 0.029329 0.234866 11.00000 0.05319 0.04201 = 0.04935 0.02543 -0.00349 0.01532 AFIX 137 H78A 2 0.615990 0.015102 0.279145 11.00000 -1.50000 H78B 2 0.566181 0.001395 0.171145 11.00000 -1.50000 H78C 2 0.498444 0.000814 0.229288 11.00000 -1.50000 AFIX 0 C79 1 0.566219 0.181473 0.369473 11.00000 0.05951 0.05591 = 0.04175 0.02716 0.01451 0.01707 AFIX 137 H79A 2 0.620800 0.172371 0.416950 11.00000 -1.50000 H79B 2 0.502741 0.148758 0.362308 11.00000 -1.50000 H79C 2 0.568835 0.251184 0.391507 11.00000 -1.50000 AFIX 0 C80 1 0.679484 0.179659 0.287571 11.00000 0.04081 0.05369 = 0.07324 0.04027 0.01307 0.01809 AFIX 137 H80A 2 0.728635 0.166058 0.335326 11.00000 -1.50000 H80B 2 0.689574 0.250206 0.310460 11.00000 -1.50000 H80C 2 0.687162 0.149267 0.225996 11.00000 -1.50000 AFIX 0 RESI 0 RESI 2 MAIN C1 1 0.257629 0.862481 0.684262 11.00000 0.02961 0.04665 = 0.04226 0.02230 0.01803 0.01457 AFIX 43 H1 2 0.285741 0.808279 0.682327 11.00000 -1.20000 AFIX 0 C2 1 0.160651 0.848261 0.626508 11.00000 0.04125 0.04611 = 0.04061 0.01849 0.01744 0.01528 AFIX 43 H2 2 0.121255 0.783872 0.584964 11.00000 -1.20000 AFIX 0 C3 1 0.118603 0.927810 0.627911 11.00000 0.03376 0.05764 = 0.04637 0.02346 0.01400 0.01881 AFIX 43 H3 2 0.051737 0.916236 0.585523 11.00000 -1.20000 AFIX 0 C4 1 0.171165 1.020277 0.688171 11.00000 0.03909 0.05256 = 0.04297 0.01816 0.00796 0.02259 AFIX 43 H4 2 0.141123 1.073193 0.689034 11.00000 -1.20000 AFIX 0 C5 1 0.273657 1.038331 0.751514 11.00000 0.03875 0.03755 = 0.04397 0.02240 0.02321 0.01573 C6 1 0.324538 1.134492 0.821949 11.00000 0.04926 0.03098 = 0.04557 0.01673 0.01608 0.00953 AFIX 43 H6 2 0.296679 1.187370 0.818445 11.00000 -1.20000 AFIX 0 C7 1 0.412529 1.152287 0.894416 11.00000 0.04583 0.03393 = 0.04892 0.01906 0.02160 0.01588 AFIX 43 H7 2 0.443900 1.216839 0.944062 11.00000 -1.20000 AFIX 0 C8 1 0.457842 1.073986 0.895958 11.00000 0.03710 0.03782 = 0.04079 0.01907 0.01444 0.01123 C9 1 0.539789 1.088780 0.979992 11.00000 0.04150 0.04038 = 0.05055 0.01692 0.01551 0.00835 AFIX 43 H9 2 0.565919 1.151355 1.034323 11.00000 -1.20000 AFIX 0 C10 1 0.581352 1.011269 0.982154 11.00000 0.03159 0.03717 = 0.04196 0.01502 0.00862 0.00732 AFIX 43 H10 2 0.628495 1.019128 1.041911 11.00000 -1.20000 AFIX 0 C11 1 0.556262 0.919882 0.898175 11.00000 0.03704 0.03043 = 0.04102 0.01879 0.01599 0.00518 C12 1 0.595497 0.838977 0.900175 11.00000 0.02983 0.02274 = 0.04204 0.01651 0.01535 0.01145 C13 1 0.689316 0.848153 0.979759 11.00000 0.03326 0.03536 = 0.03555 0.01651 0.01412 0.00574 C14 1 0.759633 0.935366 1.034207 11.00000 0.03196 0.03301 = 0.03972 0.02090 0.01144 0.00734 AFIX 43 H14 2 0.748136 0.989176 1.021432 11.00000 -1.20000 AFIX 0 C15 1 0.849476 0.944852 1.109573 11.00000 0.03901 0.02997 = 0.03939 0.01570 0.01129 0.00178 C16 1 0.865499 0.863391 1.122033 11.00000 0.03403 0.02994 = 0.03930 0.01796 0.00787 0.00404 AFIX 43 H16 2 0.921779 0.870504 1.175851 11.00000 -1.20000 AFIX 0 C17 1 0.802108 0.769448 1.058469 11.00000 0.03197 0.02868 = 0.04480 0.02161 0.00937 0.00450 C18 1 0.820654 0.683543 1.069244 11.00000 0.04264 0.03250 = 0.04384 0.02104 0.02111 0.01552 C19 1 0.920146 0.671473 1.112187 11.00000 0.03173 0.02792 = 0.04177 0.01500 0.00983 0.00535 C20 1 1.005729 0.732316 1.125901 11.00000 0.03133 0.04154 = 0.04981 0.02660 0.01147 0.00564 AFIX 43 H20 2 0.999220 0.786344 1.112549 11.00000 -1.20000 AFIX 0 C21 1 1.096802 0.714175 1.157890 11.00000 0.02913 0.03976 = 0.04666 0.01555 0.01013 -0.00593 AFIX 43 H21 2 1.154307 0.760821 1.176231 11.00000 -1.20000 AFIX 0 C22 1 1.107088 0.626029 1.164255 11.00000 0.02655 0.03498 = 0.03574 0.01111 0.01095 0.00429 C23 1 1.206737 0.608964 1.195308 11.00000 0.02485 0.04541 = 0.03246 0.01017 0.00584 0.00466 AFIX 43 H23 2 1.262911 0.656220 1.211905 11.00000 -1.20000 AFIX 0 C24 1 1.217655 0.525801 1.200007 11.00000 0.02932 0.04874 = 0.03608 0.01140 0.00710 0.01010 AFIX 43 H24 2 1.282761 0.518117 1.227612 11.00000 -1.20000 AFIX 0 C25 1 1.135398 0.448300 1.165205 11.00000 0.02982 0.04682 = 0.03422 0.01498 0.00844 0.01232 C26 1 1.147906 0.356456 1.158653 11.00000 0.03390 0.04746 = 0.03463 0.01572 0.00886 0.01403 AFIX 43 H26 2 1.213175 0.347371 1.182485 11.00000 -1.20000 AFIX 0 C27 1 1.069092 0.280215 1.119112 11.00000 0.05239 0.04068 = 0.05389 0.02714 0.02739 0.02728 AFIX 43 H27 2 1.079022 0.220166 1.119345 11.00000 -1.20000 AFIX 0 C28 1 0.972351 0.291741 1.077743 11.00000 0.03745 0.03649 = 0.05046 0.01906 0.01508 0.00775 AFIX 43 H28 2 0.917000 0.237955 1.045437 11.00000 -1.20000 AFIX 0 C29 1 0.958995 0.380508 1.084501 11.00000 0.02647 0.03383 = 0.04046 0.01505 0.01226 0.01072 AFIX 43 H29 2 0.893394 0.386233 1.055358 11.00000 -1.20000 AFIX 0 C30 1 1.035047 0.462650 1.131148 11.00000 0.02294 0.03744 = 0.03261 0.01315 0.00587 0.00654 C31 1 1.023666 0.557962 1.142118 11.00000 0.02946 0.03376 = 0.03171 0.01373 0.00828 0.00882 C32 1 0.929847 0.589676 1.128824 11.00000 0.02496 0.03128 = 0.03168 0.01257 0.00565 0.00651 C33 1 0.845965 0.542516 1.136583 11.00000 0.02723 0.02536 = 0.03848 0.01272 0.01088 0.01015 C34 1 0.853174 0.497175 1.198138 11.00000 0.03022 0.03336 = 0.03519 0.01550 0.01208 0.00840 C35 1 0.944772 0.516218 1.283496 11.00000 0.02711 0.05216 = 0.03757 0.02226 0.01133 0.00790 C36 1 1.020882 0.603892 1.330692 11.00000 0.03621 0.05081 = 0.03884 0.01718 0.01509 0.01544 AFIX 43 H36 2 1.013670 0.651161 1.307577 11.00000 -1.20000 AFIX 0 C37 1 1.103698 0.619110 1.408944 11.00000 0.02930 0.06668 = 0.04548 0.01818 0.01178 0.00737 AFIX 43 H37 2 1.154577 0.676492 1.439311 11.00000 -1.20000 AFIX 0 C38 1 1.113902 0.551680 1.444136 11.00000 0.04719 0.09496 = 0.05198 0.04141 0.00746 0.01008 AFIX 43 H38 2 1.173962 0.561161 1.495605 11.00000 -1.20000 AFIX 0 C39 1 1.040128 0.472243 1.406881 11.00000 0.04092 0.08944 = 0.05829 0.04850 0.01254 0.02081 AFIX 43 H39 2 1.046885 0.429244 1.435185 11.00000 -1.20000 AFIX 0 C40 1 0.951876 0.453121 1.324733 11.00000 0.04098 0.04855 = 0.05460 0.02801 0.02161 0.01597 C41 1 0.868985 0.377937 1.294453 11.00000 0.04729 0.05313 = 0.05951 0.03949 0.02651 0.02554 AFIX 43 H41 2 0.875530 0.333276 1.320813 11.00000 -1.20000 AFIX 0 C42 1 0.779440 0.370771 1.226664 11.00000 0.04089 0.03901 = 0.05397 0.02678 0.01761 0.00595 AFIX 43 H42 2 0.722604 0.324423 1.210293 11.00000 -1.20000 AFIX 0 C43 1 0.770799 0.432203 1.180502 11.00000 0.03931 0.02987 = 0.04376 0.01659 0.01747 0.01035 C44 1 0.675403 0.427391 1.113688 11.00000 0.03541 0.03672 = 0.05110 0.02614 0.01719 0.01532 AFIX 43 H44 2 0.618144 0.383878 1.100950 11.00000 -1.20000 AFIX 0 C45 1 0.666994 0.483714 1.069576 11.00000 0.03071 0.03234 = 0.04937 0.02195 0.01425 0.01480 AFIX 43 H45 2 0.602504 0.486829 1.033813 11.00000 -1.20000 AFIX 0 C46 1 0.751595 0.539840 1.074011 11.00000 0.03056 0.02676 = 0.03871 0.01758 0.01306 0.01098 C47 1 0.741751 0.604204 1.030012 11.00000 0.02451 0.03609 = 0.04143 0.01484 0.01332 0.01055 C48 1 0.651701 0.592687 0.947802 11.00000 0.04080 0.02581 = 0.05014 0.01852 0.02313 0.01084 C49 1 0.582260 0.503323 0.884691 11.00000 0.03161 0.02330 = 0.04011 0.01324 0.00852 0.00548 AFIX 43 H49 2 0.593504 0.447784 0.894372 11.00000 -1.20000 AFIX 0 C50 1 0.497187 0.493919 0.808143 11.00000 0.03583 0.02745 = 0.04831 0.01918 0.01514 0.01051 C51 1 0.485777 0.573355 0.790876 11.00000 0.02821 0.03151 = 0.03638 0.01223 0.00344 0.00661 AFIX 43 H51 2 0.427130 0.567618 0.739912 11.00000 -1.20000 AFIX 0 C52 1 0.556485 0.662346 0.844830 11.00000 0.02619 0.02630 = 0.04204 0.01584 0.00857 0.00949 C53 1 0.544670 0.745291 0.826473 11.00000 0.02910 0.03221 = 0.03683 0.01543 0.01454 0.00826 C54 1 0.485989 0.739282 0.731894 11.00000 0.03176 0.03167 = 0.03977 0.01775 0.00971 0.00557 C55 1 0.462388 0.650254 0.646524 11.00000 0.03171 0.03695 = 0.03830 0.01049 0.00981 0.00483 AFIX 43 H55 2 0.481199 0.594058 0.650789 11.00000 -1.20000 AFIX 0 C56 1 0.412290 0.646367 0.558146 11.00000 0.02979 0.03697 = 0.03368 0.01277 0.00902 0.00659 AFIX 43 H56 2 0.387329 0.585024 0.502133 11.00000 -1.20000 AFIX 0 C57 1 0.397290 0.729923 0.548769 11.00000 0.02588 0.04108 = 0.03980 0.01666 0.00877 0.00121 C58 1 0.345098 0.722012 0.454061 11.00000 0.03142 0.04284 = 0.04026 0.01605 0.00761 0.00056 AFIX 43 H58 2 0.319574 0.659731 0.399286 11.00000 -1.20000 AFIX 0 C59 1 0.332200 0.803945 0.442806 11.00000 0.04088 0.05096 = 0.03961 0.01970 0.01525 0.00970 AFIX 43 H59 2 0.291501 0.797482 0.381302 11.00000 -1.20000 AFIX 0 C60 1 0.378893 0.899207 0.521981 11.00000 0.03178 0.04095 = 0.04455 0.02256 0.01393 0.01074 C61 1 0.379172 0.981757 0.508462 11.00000 0.04143 0.07056 = 0.04516 0.04069 0.01221 0.02044 AFIX 43 H61 2 0.339949 0.975752 0.446751 11.00000 -1.20000 AFIX 0 C62 1 0.432923 1.070055 0.579483 11.00000 0.04545 0.04542 = 0.05387 0.02420 0.01846 0.01309 AFIX 43 H62 2 0.428791 1.125869 0.568885 11.00000 -1.20000 AFIX 0 C63 1 0.494554 1.079143 0.668482 11.00000 0.04244 0.03279 = 0.04950 0.01511 0.01737 0.00870 AFIX 43 H63 2 0.536098 1.140508 0.718021 11.00000 -1.20000 AFIX 0 C64 1 0.494953 1.000082 0.684032 11.00000 0.04354 0.03132 = 0.04277 0.01484 0.02063 0.00959 AFIX 43 H64 2 0.538594 1.007537 0.745014 11.00000 -1.20000 AFIX 0 C65 1 0.434509 0.907307 0.615193 11.00000 0.02936 0.04241 = 0.03437 0.02137 0.01174 0.01385 C66 1 0.432016 0.820521 0.630087 11.00000 0.02571 0.03553 = 0.03933 0.01719 0.01264 0.00859 C67 1 0.465825 0.823212 0.724062 11.00000 0.03011 0.03790 = 0.03845 0.01870 0.00988 0.00632 C68 1 0.477134 0.908180 0.811921 11.00000 0.02866 0.02908 = 0.03825 0.01862 0.00631 0.00314 C69 1 0.418744 0.978451 0.816925 11.00000 0.03842 0.03334 = 0.03890 0.01957 0.01343 0.01146 C70 1 0.316804 0.959914 0.747922 11.00000 0.03960 0.04498 = 0.03777 0.02592 0.01995 0.02398 C71 1 0.708715 0.764428 0.987532 11.00000 0.03500 0.02822 = 0.03792 0.01310 0.01402 0.00289 C72 1 0.639025 0.673388 0.927005 11.00000 0.03456 0.03429 = 0.04372 0.02083 0.02033 0.01265 C73 1 0.924532 1.040240 1.173190 11.00000 0.03652 0.02715 = 0.05313 0.01936 0.00080 0.00131 C74 1 0.895557 1.121313 1.145239 11.00000 0.05855 0.04359 = 0.06478 0.02888 -0.00513 -0.00731 AFIX 137 H74A 2 0.937127 1.184568 1.197721 11.00000 -1.50000 H74B 2 0.825637 1.121012 1.133972 11.00000 -1.50000 H74C 2 0.905473 1.109933 1.086243 11.00000 -1.50000 AFIX 0 C75 1 1.023322 1.028204 1.168285 11.00000 0.04780 0.04154 = 0.09965 0.02750 0.01846 0.00068 AFIX 137 H75A 2 1.073012 1.089353 1.214016 11.00000 -1.50000 H75B 2 1.018467 1.011127 1.102713 11.00000 -1.50000 H75C 2 1.043078 0.976261 1.184920 11.00000 -1.50000 AFIX 0 C76 1 0.931516 1.073388 1.275854 11.00000 0.06590 0.04467 = 0.04954 0.01554 0.00662 0.00751 AFIX 137 H76A 2 0.984549 1.132410 1.319883 11.00000 -1.50000 H76B 2 0.946264 1.021826 1.294790 11.00000 -1.50000 H76C 2 0.868234 1.087274 1.279005 11.00000 -1.50000 AFIX 0 C77 1 0.421680 0.396714 0.741828 11.00000 0.02388 0.03161 = 0.05356 0.01631 0.00726 0.00132 C78 1 0.432635 0.323626 0.783100 11.00000 0.05092 0.03700 = 0.06332 0.02770 0.01512 0.00299 AFIX 137 H78A 2 0.374527 0.268776 0.744070 11.00000 -1.50000 H78B 2 0.437721 0.355655 0.849856 11.00000 -1.50000 H78C 2 0.492664 0.299709 0.781765 11.00000 -1.50000 AFIX 0 C79 1 0.433313 0.349390 0.645116 11.00000 0.05318 0.03850 = 0.05378 0.01177 0.01161 0.00344 AFIX 137 H79A 2 0.376339 0.294756 0.597966 11.00000 -1.50000 H79B 2 0.494497 0.325584 0.654272 11.00000 -1.50000 H79C 2 0.436526 0.397632 0.621397 11.00000 -1.50000 AFIX 0 C80 1 0.315031 0.409453 0.722530 11.00000 0.04090 0.03950 = 0.07555 0.01900 0.01478 0.00871 AFIX 137 H80A 2 0.268983 0.345335 0.685291 11.00000 -1.50000 H80B 2 0.299566 0.446696 0.685840 11.00000 -1.50000 H80C 2 0.308349 0.444472 0.784117 11.00000 -1.50000 AFIX 6 RESI 0 RIGU 0.004 cl1_3 > c1_13 SIMU 0.007 cl1_3 > c1_13 ISOR 0.015 cl1_3 > c1_13 PART 1 31 RESI CCL2 3 CL1 3 1.074616 1.103914 1.510633 31.00000 0.08028 0.12410 = 0.05657 0.04801 0.02964 0.06045 CL2 3 1.100800 0.923093 1.376506 31.00000 0.04645 0.06768 = 0.07319 0.03722 0.01323 0.00793 C1 1 1.161871 1.036994 1.478647 31.00000 0.05672 0.09486 = 0.06394 0.02742 0.02456 0.02245 AFIX 23 H1A 2 1.205872 1.074665 1.464501 31.00000 -1.20000 H1AB 2 1.203562 1.026833 1.533609 31.00000 -1.20000 AFIX 6 RESI 0 RESI CCL2 13 PART 2 -31 CL1 3 1.111248 0.906710 1.379657 -31.00000 0.03853 0.09256 = 0.07910 0.02429 -0.00139 0.03185 CL2 3 1.176309 1.118057 1.469321 -31.00000 0.08954 0.11012 = 0.09254 0.03319 -0.00586 0.03884 C1 1 1.128625 1.018528 1.481369 -31.00000 0.06197 0.09509 = 0.06906 0.03066 0.01774 0.02891 AFIX 23 H1A 2 1.064407 1.025270 1.487629 -31.00000 -1.20000 H1AB 2 1.175195 1.018478 1.540698 -31.00000 -1.20000 AFIX 6 PART 0 RESI 0 RESI CCL2 4 CL1 3 -0.177332 0.358671 -0.410091 11.00000 0.12086 0.12259 = 0.22373 0.07753 0.01899 0.02239 CL2 3 -0.341590 0.435317 -0.368081 11.00000 0.10311 0.14253 = 0.12085 0.06799 0.03371 -0.00912 C1 1 -0.237766 0.456974 -0.393966 11.00000 0.12934 0.13012 = 0.14481 0.07238 0.06711 0.04421 AFIX 23 H1A 2 -0.190575 0.517893 -0.340267 11.00000 -1.20000 H1AB 2 -0.259555 0.465249 -0.453387 11.00000 -1.20000 AFIX 6 RESI 0 RESI CCL2 5 CL1 3 -0.120495 0.014981 -0.345398 11.00000 0.05115 0.05972 = 0.06800 0.02308 0.01230 0.00945 CL2 3 -0.192354 0.113883 -0.463249 11.00000 0.06263 0.08493 = 0.11378 0.05601 -0.00883 0.00001 C1 1 -0.160865 0.005424 -0.463486 11.00000 0.06872 0.06941 = 0.06811 0.02451 0.02783 0.01137 AFIX 23 H1A 2 -0.107366 -0.007850 -0.487550 11.00000 -1.20000 H1AB 2 -0.219357 -0.049715 -0.507591 11.00000 -1.20000 AFIX 6 RESI 0 RESI CCL2 6 CL1 3 0.295747 -0.174859 0.108081 11.00000 0.07296 0.16329 = 0.10448 0.06350 0.03057 0.01038 CL2 3 0.284546 -0.000293 0.262204 11.00000 0.07203 0.16647 = 0.09302 0.05209 0.02107 0.01714 C1 1 0.230895 -0.080726 0.137312 11.00000 0.06153 0.11077 = 0.09276 0.05526 0.02458 0.00386 AFIX 23 H1A 2 0.232739 -0.044114 0.100601 11.00000 -1.20000 H1AB 2 0.160571 -0.109759 0.118425 11.00000 -1.20000 AFIX 6 RESI 0 RIGU 0.004 cl1_7 > c1_17 SIMU 0.007 cl1_7 > c1_17 ISOR 0.015 cl1_7 > c1_17 PART 1 21 RESI CCL2 7 CL1 3 0.183186 0.280190 0.435359 21.00000 0.17450 0.20247 = 0.15222 0.02918 0.01710 -0.01014 CL2 3 0.306219 0.267516 0.326165 21.00000 0.09588 0.13681 = 0.17000 0.08783 0.06003 0.04651 C1 1 0.239666 0.340783 0.387267 21.00000 0.10950 0.15437 = 0.13476 0.06955 0.04954 0.01364 AFIX 23 H1A 2 0.187893 0.356093 0.341954 21.00000 -1.20000 H1AB 2 0.285379 0.402881 0.440312 21.00000 -1.20000 AFIX 6 RESI 0 PART 2 -21 RESI CCL2 17 CL1 3 0.180417 0.281444 0.434046 -21.00000 0.05021 0.09791 = 0.07963 0.07757 0.03224 0.03281 CL2 3 0.335122 0.351499 0.387376 -21.00000 0.11962 0.16742 = 0.15460 0.06555 0.05514 0.00380 C1 1 0.205949 0.316162 0.352399 -21.00000 0.11221 0.15112 = 0.13481 0.06834 0.05100 0.01237 AFIX 23 H1A 2 0.176547 0.260835 0.286569 -21.00000 -1.20000 H1AB 2 0.175140 0.370995 0.350906 -21.00000 -1.20000 RESI 0 PART 0 RESI 8 CCL2 AFIX 6 CL1 3 0.701808 1.180760 0.912866 11.00000 0.06072 0.10724 = 0.07611 0.02947 0.01943 0.00717 CL2 3 0.723517 1.316023 0.835453 11.00000 0.06551 0.09768 = 0.13411 0.04733 0.03913 0.02435 C1 1 0.754753 1.210158 0.842559 11.00000 0.05659 0.06716 = 0.06692 0.01355 0.01922 0.00052 AFIX 23 H1A 2 0.827850 1.220774 0.872009 11.00000 -1.20000 H1AB 2 0.730274 1.155076 0.776727 11.00000 -1.20000 RESI 0 RESI 0 AFIX 0 HKLF 5 REM KR1104_only1_twin1_hklf4 in P1 REM wR2 = 0.269144, GooF = S = 1.05205, Restrained GooF = 1.05930 for all data REM R1 = 0.093601 for 24246 Fo > 4sig(Fo) and 0.114335 for all 31564 data REM 1648 parameters refined using 235 restraints END WGHT 0.2000 0.0000 REM Highest difference peak 0.831, deepest hole -0.807, 1-sigma level 0.104 Q1 1 0.2783 0.1075 0.2658 11.00000 0.05 0.83 Q2 1 0.2783 0.1423 0.3335 11.00000 0.05 0.57 Q3 1 0.2680 0.1898 0.3540 11.00000 0.05 0.57 Q4 1 -0.1166 0.0809 -0.5237 11.00000 0.05 0.54 Q5 1 -0.2813 0.3756 -0.3430 11.00000 0.05 0.53 Q6 1 0.2601 0.2730 0.3727 11.00000 0.05 0.48 Q7 1 0.7158 1.3721 0.7365 11.00000 0.05 0.46 Q8 1 1.0247 0.9776 1.4847 11.00000 0.05 0.40 Q9 1 1.0836 0.4565 1.1419 11.00000 0.05 0.39 Q10 1 -0.2324 0.1352 -0.4075 11.00000 0.05 0.39 Q11 1 0.9013 0.5640 1.1292 11.00000 0.05 0.39 Q12 1 0.6517 0.6418 0.9409 11.00000 0.05 0.39 Q13 1 0.0719 0.2999 0.5249 11.00000 0.05 0.38 Q14 1 0.7211 1.2793 0.7412 11.00000 0.05 0.38 Q15 1 -0.1996 0.2571 -0.4104 11.00000 0.05 0.37 Q16 1 1.0647 0.9417 1.4335 11.00000 0.05 0.37 Q17 1 0.6343 0.8397 0.9403 11.00000 0.05 0.37 Q18 1 0.4742 0.8223 0.6413 11.00000 0.05 0.36 Q19 1 1.1146 1.0997 1.4607 11.00000 0.05 0.36 Q20 1 -0.0255 -0.3397 -0.1224 11.00000 0.05 0.36 ; _shelx_res_checksum 28562 loop_ _space_group_symop_operation_xyz '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 C1_1 C 0.7322(7) 0.6666(8) 0.3185(7) 0.038(2) Uani 1 1 d . . . . . H1_1 H 0.704586 0.610995 0.320876 0.046 Uiso 1 1 calc R U . . . C2_1 C 0.8300(7) 0.7120(9) 0.3736(8) 0.043(3) Uani 1 1 d . . . . . H2_1 H 0.869480 0.687583 0.414191 0.052 Uiso 1 1 calc R U . . . C3_1 C 0.8727(8) 0.7926(10) 0.3714(9) 0.050(3) Uani 1 1 d . . . . . H3_1 H 0.941286 0.821707 0.409127 0.061 Uiso 1 1 calc R U . . . C4_1 C 0.8165(8) 0.8312(8) 0.3150(9) 0.044(3) Uani 1 1 d . . . . . H4_1 H 0.845335 0.888913 0.316833 0.053 Uiso 1 1 calc R U . . . C5_1 C 0.7154(8) 0.7840(8) 0.2543(8) 0.040(2) Uani 1 1 d . . . . . C6_1 C 0.6587(8) 0.8141(9) 0.1833(8) 0.043(3) Uani 1 1 d . . . . . H6_1 H 0.683771 0.874321 0.187218 0.052 Uiso 1 1 calc R U . . . C7_1 C 0.5729(7) 0.7586(8) 0.1139(8) 0.038(2) Uani 1 1 d . . . . . H7_1 H 0.539922 0.775583 0.064247 0.045 Uiso 1 1 calc R U . . . C8_1 C 0.5293(7) 0.6730(8) 0.1129(8) 0.037(2) Uani 1 1 d . . . . . C9_1 C 0.4456(7) 0.6021(9) 0.0303(9) 0.041(2) Uani 1 1 d . . . . . H9_1 H 0.418033 0.613963 -0.023979 0.049 Uiso 1 1 calc R U . . . C10_1 C 0.4058(7) 0.5220(8) 0.0267(8) 0.035(2) Uani 1 1 d . . . . . H10_1 H 0.357765 0.473032 -0.033028 0.042 Uiso 1 1 calc R U . . . C11_1 C 0.4328(7) 0.5061(8) 0.1106(7) 0.035(2) Uani 1 1 d . . . . . C12_1 C 0.3917(7) 0.4175(8) 0.1080(8) 0.035(2) Uani 1 1 d . . . . . C13_1 C 0.2994(7) 0.3475(8) 0.0322(7) 0.031(2) Uani 1 1 d . . . . . C14_1 C 0.2262(7) 0.3722(8) -0.0277(8) 0.034(2) Uani 1 1 d . . . . . H14_1 H 0.234914 0.437694 -0.017628 0.041 Uiso 1 1 calc R U . . . C15_1 C 0.1411(7) 0.3053(8) -0.1012(8) 0.036(2) Uani 1 1 d . . . . . C16_1 C 0.1240(7) 0.2123(8) -0.1101(8) 0.034(2) Uani 1 1 d . . . . . H16_1 H 0.066751 0.165419 -0.161935 0.041 Uiso 1 1 calc R U . . . C17_1 C 0.1876(7) 0.1856(8) -0.0461(8) 0.036(2) Uani 1 1 d . . . . . C18_1 C 0.1712(7) 0.0884(8) -0.0538(8) 0.037(2) Uani 1 1 d . . . . . C19_1 C 0.0734(8) 0.0267(8) -0.0956(8) 0.038(2) Uani 1 1 d . . . . . C20_1 C -0.0127(7) 0.0650(8) -0.1029(9) 0.041(3) Uani 1 1 d . . . . . H20_1 H -0.007323 0.132118 -0.086649 0.050 Uiso 1 1 calc R U . . . C21_1 C -0.1025(8) 0.0077(9) -0.1325(9) 0.045(3) Uani 1 1 d . . . . . H21_1 H -0.159749 0.033932 -0.142494 0.054 Uiso 1 1 calc R U . . . C22_1 C -0.1128(8) -0.0895(8) -0.1489(8) 0.039(2) Uani 1 1 d . . . . . C23_1 C -0.2080(8) -0.1484(8) -0.1799(8) 0.040(2) Uani 1 1 d . . . . . H23_1 H -0.264751 -0.122338 -0.194781 0.048 Uiso 1 1 calc R U . . . C24_1 C -0.2208(8) -0.2388(9) -0.1891(9) 0.045(3) Uani 1 1 d . . . . . H24_1 H -0.285770 -0.278241 -0.216646 0.054 Uiso 1 1 calc R U . . . C25_1 C -0.1336(8) -0.2768(9) -0.1562(8) 0.046(3) Uani 1 1 d . . . . . C26_1 C -0.1453(8) -0.3645(9) -0.1508(9) 0.048(3) Uani 1 1 d . . . . . H26_1 H -0.210103 -0.402640 -0.174188 0.058 Uiso 1 1 calc R U . . . C27_1 C -0.0666(9) -0.3950(9) -0.1133(10) 0.053(3) Uani 1 1 d . . . . . H27_1 H -0.075076 -0.454722 -0.109998 0.063 Uiso 1 1 calc R U . . . C28_1 C 0.0299(9) -0.3382(9) -0.0782(9) 0.047(3) Uani 1 1 d . . . . . H28_1 H 0.086156 -0.360237 -0.051981 0.057 Uiso 1 1 calc R U . . . C29_1 C 0.0427(8) -0.2522(8) -0.0818(8) 0.041(2) Uani 1 1 d . . . . . H29_1 H 0.107834 -0.212910 -0.053983 0.049 Uiso 1 1 calc R U . . . C30_1 C -0.0390(7) -0.2203(8) -0.1261(8) 0.037(2) Uani 1 1 d . . . . . C31_1 C -0.0297(7) -0.1279(8) -0.1320(8) 0.036(2) Uani 1 1 d . . . . . C32_1 C 0.0630(8) -0.0741(8) -0.1182(8) 0.039(2) Uani 1 1 d . . . . . C33_1 C 0.1489(7) -0.1139(8) -0.1267(7) 0.035(2) Uani 1 1 d . . . . . C34_1 C 0.1406(7) -0.2122(8) -0.1945(8) 0.035(2) Uani 1 1 d . . . . . C35_1 C 0.0522(8) -0.2738(9) -0.2814(8) 0.041(2) Uani 1 1 d . . . . . C36_1 C -0.0267(8) -0.2331(9) -0.3218(8) 0.044(3) Uani 1 1 d . . . . . H36_1 H -0.021306 -0.164799 -0.291102 0.052 Uiso 1 1 calc R U . . . C37_1 C -0.1100(8) -0.2922(10) -0.4047(8) 0.049(3) Uani 1 1 d . . . . . H37_1 H -0.161076 -0.265169 -0.431729 0.059 Uiso 1 1 calc R U . . . C38_1 C -0.1167(9) -0.3941(11) -0.4481(10) 0.061(4) Uani 1 1 d . . . . . H38_1 H -0.174256 -0.435896 -0.503536 0.074 Uiso 1 1 calc R U . . . C39_1 C -0.0434(9) -0.4323(10) -0.4124(10) 0.056(3) Uani 1 1 d . . . . . H39_1 H -0.050316 -0.500871 -0.442405 0.067 Uiso 1 1 calc R U . . . C40_1 C 0.0446(8) -0.3723(8) -0.3305(9) 0.043(3) Uani 1 1 d . . . . . C41_1 C 0.1260(8) -0.4142(8) -0.3021(9) 0.048(3) Uani 1 1 d . . . . . H41_1 H 0.118627 -0.482814 -0.331979 0.058 Uiso 1 1 calc R U . . . C42_1 C 0.2155(9) -0.3537(8) -0.2306(9) 0.047(3) Uani 1 1 d . . . . . H42_1 H 0.271796 -0.380538 -0.216009 0.056 Uiso 1 1 calc R U . . . C43_1 C 0.2249(8) -0.2519(8) -0.1784(8) 0.039(2) Uani 1 1 d . . . . . C44_1 C 0.3184(8) -0.1905(8) -0.1108(8) 0.038(2) Uani 1 1 d . . . . . H44_1 H 0.375534 -0.216795 -0.099982 0.045 Uiso 1 1 calc R U . . . C45_1 C 0.3263(7) -0.0943(8) -0.0615(8) 0.039(2) Uani 1 1 d . . . . . H45_1 H 0.390677 -0.052643 -0.022775 0.046 Uiso 1 1 calc R U . . . C46_1 C 0.2433(7) -0.0527(8) -0.0649(8) 0.035(2) Uani 1 1 d . . . . . C47_1 C 0.2543(7) 0.0526(8) -0.0158(8) 0.037(2) Uani 1 1 d . . . . . C48_1 C 0.3422(7) 0.1238(8) 0.0634(8) 0.039(2) Uani 1 1 d . . . . . C49_1 C 0.4136(8) 0.0989(8) 0.1269(8) 0.040(2) Uani 1 1 d . . . . . H49_1 H 0.403959 0.033435 0.117005 0.047 Uiso 1 1 calc R U . . . C50_1 C 0.4968(7) 0.1660(9) 0.2028(8) 0.039(2) Uani 1 1 d . . . . . C51_1 C 0.5066(8) 0.2636(8) 0.2195(8) 0.040(2) Uani 1 1 d . . . . . H51_1 H 0.564630 0.310075 0.270475 0.048 Uiso 1 1 calc R U . . . C52_1 C 0.4367(7) 0.2950(8) 0.1659(7) 0.036(2) Uani 1 1 d . . . . . C53_1 C 0.4455(7) 0.3940(7) 0.1827(8) 0.034(2) Uani 1 1 d . . . . . C54_1 C 0.5055(7) 0.4774(8) 0.2771(7) 0.034(2) Uani 1 1 d . . . . . C55_1 C 0.5293(8) 0.4676(8) 0.3648(8) 0.039(2) Uani 1 1 d . . . . . H55_1 H 0.510485 0.405857 0.361127 0.047 Uiso 1 1 calc R U . . . C56_1 C 0.5777(7) 0.5447(8) 0.4507(8) 0.037(2) Uani 1 1 d . . . . . H56_1 H 0.601710 0.534557 0.506342 0.044 Uiso 1 1 calc R U . . . C57_1 C 0.5946(7) 0.6408(8) 0.4625(8) 0.038(2) Uani 1 1 d . . . . . C58_1 C 0.6424(7) 0.7223(9) 0.5549(8) 0.041(2) Uani 1 1 d . . . . . H58_1 H 0.667720 0.711852 0.610317 0.049 Uiso 1 1 calc R U . . . C59_1 C 0.6525(8) 0.8124(9) 0.5660(8) 0.045(3) Uani 1 1 d . . . . . H59_1 H 0.691341 0.864606 0.628025 0.054 Uiso 1 1 calc R U . . . C60_1 C 0.6061(8) 0.8335(8) 0.4865(8) 0.040(2) Uani 1 1 d . . . . . C61_1 C 0.6067(9) 0.9287(9) 0.5012(10) 0.050(3) Uani 1 1 d . . . . . H61_1 H 0.645702 0.980844 0.563209 0.059 Uiso 1 1 calc R U . . . C62_1 C 0.5520(9) 0.9494(10) 0.4278(10) 0.050(3) Uani 1 1 d . . . . . H62_1 H 0.553895 1.014734 0.438129 0.060 Uiso 1 1 calc R U . . . C63_1 C 0.4950(8) 0.8727(9) 0.3397(9) 0.046(3) Uani 1 1 d . . . . . H63_1 H 0.455182 0.885525 0.289098 0.055 Uiso 1 1 calc R U . . . C64_1 C 0.4936(7) 0.7768(8) 0.3224(8) 0.037(2) Uani 1 1 d . . . . . H64_1 H 0.450444 0.725915 0.261171 0.045 Uiso 1 1 calc R U . . . C65_1 C 0.5534(7) 0.7531(8) 0.3916(8) 0.038(2) Uani 1 1 d . . . . . C66_1 C 0.5566(7) 0.6552(8) 0.3773(8) 0.035(2) Uani 1 1 d . . . . . C67_1 C 0.5247(7) 0.5714(8) 0.2836(7) 0.033(2) Uani 1 1 d . . . . . C68_1 C 0.5111(7) 0.5766(7) 0.1954(8) 0.033(2) Uani 1 1 d . . . . . C69_1 C 0.5688(7) 0.6514(7) 0.1909(8) 0.034(2) Uani 1 1 d . . . . . C70_1 C 0.6721(7) 0.7020(8) 0.2581(7) 0.032(2) Uani 1 1 d . . . . . C71_1 C 0.2818(7) 0.2528(8) 0.0247(7) 0.036(2) Uani 1 1 d . . . . . C72_1 C 0.3531(7) 0.2224(8) 0.0840(8) 0.035(2) Uani 1 1 d . . . . . C73_1 C 0.0677(7) 0.3341(8) -0.1727(9) 0.039(2) Uani 1 1 d . . . . . C74_1 C 0.0963(9) 0.4395(9) -0.1491(10) 0.051(3) Uani 1 1 d . . . . . H74A_1 H 0.046772 0.453050 -0.196649 0.076 Uiso 1 1 calc R U . . . H74B_1 H 0.161471 0.452705 -0.150922 0.076 Uiso 1 1 calc R U . . . H74C_1 H 0.099253 0.481202 -0.084455 0.076 Uiso 1 1 calc R U . . . C75_1 C -0.0358(7) 0.3147(10) -0.1707(9) 0.046(3) Uani 1 1 d . . . . . H75A_1 H -0.085553 0.322057 -0.222944 0.068 Uiso 1 1 calc R U . . . H75B_1 H -0.034995 0.361395 -0.108465 0.068 Uiso 1 1 calc R U . . . H75C_1 H -0.052517 0.248328 -0.179301 0.068 Uiso 1 1 calc R U . . . C76_1 C 0.0644(8) 0.2714(9) -0.2718(8) 0.045(3) Uani 1 1 d . . . . . H76A_1 H 0.011302 0.281209 -0.319862 0.068 Uiso 1 1 calc R U . . . H76B_1 H 0.051705 0.202824 -0.285753 0.068 Uiso 1 1 calc R U . . . H76C_1 H 0.128194 0.289418 -0.274242 0.068 Uiso 1 1 calc R U . . . C77_1 C 0.5759(8) 0.1385(9) 0.2735(9) 0.044(3) Uani 1 1 d . . . . . C78_1 C 0.5630(9) 0.0293(9) 0.2349(9) 0.053(3) Uani 1 1 d . . . . . H78A_1 H 0.615990 0.015102 0.279145 0.080 Uiso 1 1 calc R U . . . H78B_1 H 0.566181 0.001395 0.171145 0.080 Uiso 1 1 calc R U . . . H78C_1 H 0.498444 0.000814 0.229288 0.080 Uiso 1 1 calc R U . . . C79_1 C 0.5662(10) 0.1815(10) 0.3695(9) 0.052(3) Uani 1 1 d . . . . . H79A_1 H 0.620800 0.172371 0.416950 0.078 Uiso 1 1 calc R U . . . H79B_1 H 0.502741 0.148758 0.362308 0.078 Uiso 1 1 calc R U . . . H79C_1 H 0.568835 0.251184 0.391507 0.078 Uiso 1 1 calc R U . . . C80_1 C 0.6795(8) 0.1797(10) 0.2876(11) 0.054(3) Uani 1 1 d . . . . . H80A_1 H 0.728635 0.166058 0.335326 0.081 Uiso 1 1 calc R U . . . H80B_1 H 0.689574 0.250206 0.310460 0.081 Uiso 1 1 calc R U . . . H80C_1 H 0.687162 0.149267 0.225996 0.081 Uiso 1 1 calc R U . . . C1_2 C 0.2576(7) 0.8625(8) 0.6843(8) 0.037(2) Uani 1 1 d . . . . . H1_2 H 0.285741 0.808279 0.682327 0.045 Uiso 1 1 calc R U . . . C2_2 C 0.1607(8) 0.8483(9) 0.6265(8) 0.043(3) Uani 1 1 d . . . . . H2_2 H 0.121255 0.783872 0.584964 0.051 Uiso 1 1 calc R U . . . C3_2 C 0.1186(8) 0.9278(10) 0.6279(9) 0.046(3) Uani 1 1 d . . . . . H3_2 H 0.051737 0.916236 0.585523 0.055 Uiso 1 1 calc R U . . . C4_2 C 0.1712(8) 1.0203(10) 0.6882(9) 0.048(3) Uani 1 1 d . . . . . H4_2 H 0.141123 1.073193 0.689034 0.058 Uiso 1 1 calc R U . . . C5_2 C 0.2737(7) 1.0383(8) 0.7515(8) 0.036(2) Uani 1 1 d . . . . . C6_2 C 0.3245(8) 1.1345(8) 0.8219(8) 0.043(3) Uani 1 1 d . . . . . H6_2 H 0.296679 1.187370 0.818445 0.052 Uiso 1 1 calc R U . . . C7_2 C 0.4125(8) 1.1523(8) 0.8944(8) 0.042(3) Uani 1 1 d . . . . . H7_2 H 0.443900 1.216839 0.944062 0.050 Uiso 1 1 calc R U . . . C8_2 C 0.4578(7) 1.0740(8) 0.8960(8) 0.038(2) Uani 1 1 d . . . . . C9_2 C 0.5398(8) 1.0888(9) 0.9800(9) 0.046(3) Uani 1 1 d . . . . . H9_2 H 0.565919 1.151355 1.034323 0.056 Uiso 1 1 calc R U . . . C10_2 C 0.5814(8) 1.0113(8) 0.9822(8) 0.040(2) Uani 1 1 d . . . . . H10_2 H 0.628495 1.019128 1.041911 0.048 Uiso 1 1 calc R U . . . C11_2 C 0.5563(7) 0.9199(8) 0.8982(8) 0.035(2) Uani 1 1 d . . . . . C12_2 C 0.5955(7) 0.8390(7) 0.9002(8) 0.030(2) Uani 1 1 d . . . . . C13_2 C 0.6893(7) 0.8482(8) 0.9798(7) 0.035(2) Uani 1 1 d . . . . . C14_2 C 0.7596(7) 0.9354(8) 1.0342(8) 0.034(2) Uani 1 1 d . . . . . H14_2 H 0.748136 0.989176 1.021432 0.041 Uiso 1 1 calc R U . . . C15_2 C 0.8495(8) 0.9449(8) 1.1096(8) 0.038(2) Uani 1 1 d . . . . . C16_2 C 0.8655(7) 0.8634(8) 1.1220(8) 0.036(2) Uani 1 1 d . . . . . H16_2 H 0.921779 0.870504 1.175851 0.043 Uiso 1 1 calc R U . . . C17_2 C 0.8021(7) 0.7694(8) 1.0585(8) 0.035(2) Uani 1 1 d . . . . . C18_2 C 0.8207(8) 0.6835(8) 1.0692(8) 0.037(2) Uani 1 1 d . . . . . C19_2 C 0.9201(7) 0.6715(7) 1.1122(8) 0.036(2) Uani 1 1 d . . . . . C20_2 C 1.0057(7) 0.7323(9) 1.1259(8) 0.040(2) Uani 1 1 d . . . . . H20_2 H 0.999220 0.786344 1.112549 0.048 Uiso 1 1 calc R U . . . C21_2 C 1.0968(7) 0.7142(8) 1.1579(8) 0.042(3) Uani 1 1 d . . . . . H21_2 H 1.154307 0.760821 1.176231 0.051 Uiso 1 1 calc R U . . . C22_2 C 1.1071(7) 0.6260(8) 1.1643(7) 0.035(2) Uani 1 1 d . . . . . C23_2 C 1.2067(7) 0.6090(9) 1.1953(7) 0.039(2) Uani 1 1 d . . . . . H23_2 H 1.262911 0.656220 1.211905 0.047 Uiso 1 1 calc R U . . . C24_2 C 1.2177(8) 0.5258(9) 1.2000(8) 0.043(3) Uani 1 1 d . . . . . H24_2 H 1.282761 0.518117 1.227612 0.051 Uiso 1 1 calc R U . . . C25_2 C 1.1354(7) 0.4483(9) 1.1652(8) 0.039(2) Uani 1 1 d . . . . . C26_2 C 1.1479(8) 0.3565(9) 1.1587(8) 0.041(3) Uani 1 1 d . . . . . H26_2 H 1.213175 0.347371 1.182485 0.049 Uiso 1 1 calc R U . . . C27_2 C 1.0691(8) 0.2802(9) 1.1191(9) 0.044(3) Uani 1 1 d . . . . . H27_2 H 1.079022 0.220166 1.119345 0.053 Uiso 1 1 calc R U . . . C28_2 C 0.9724(8) 0.2917(8) 1.0777(9) 0.042(3) Uani 1 1 d . . . . . H28_2 H 0.917000 0.237955 1.045437 0.051 Uiso 1 1 calc R U . . . C29_2 C 0.9590(7) 0.3805(8) 1.0845(8) 0.034(2) Uani 1 1 d . . . . . H29_2 H 0.893394 0.386233 1.055358 0.041 Uiso 1 1 calc R U . . . C30_2 C 1.0350(7) 0.4627(8) 1.1311(7) 0.034(2) Uani 1 1 d . . . . . C31_2 C 1.0237(7) 0.5580(8) 1.1421(7) 0.033(2) Uani 1 1 d . . . . . C32_2 C 0.9298(7) 0.5897(7) 1.1288(7) 0.032(2) Uani 1 1 d . . . . . C33_2 C 0.8460(7) 0.5425(7) 1.1366(7) 0.031(2) Uani 1 1 d . . . . . C34_2 C 0.8532(7) 0.4972(8) 1.1981(7) 0.033(2) Uani 1 1 d . . . . . C35_2 C 0.9448(7) 0.5162(9) 1.2835(8) 0.039(2) Uani 1 1 d . . . . . C36_2 C 1.0209(8) 0.6039(9) 1.3307(8) 0.043(3) Uani 1 1 d . . . . . H36_2 H 1.013670 0.651161 1.307577 0.051 Uiso 1 1 calc R U . . . C37_2 C 1.1037(8) 0.6191(10) 1.4089(9) 0.051(3) Uani 1 1 d . . . . . H37_2 H 1.154577 0.676492 1.439311 0.061 Uiso 1 1 calc R U . . . C38_2 C 1.1139(10) 0.5517(13) 1.4441(10) 0.066(4) Uani 1 1 d . . . . . H38_2 H 1.173962 0.561161 1.495605 0.079 Uiso 1 1 calc R U . . . C39_2 C 1.0401(9) 0.4722(12) 1.4069(10) 0.059(4) Uani 1 1 d . . . . . H39_2 H 1.046885 0.429244 1.435185 0.071 Uiso 1 1 calc R U . . . C40_2 C 0.9519(8) 0.4531(9) 1.3247(9) 0.045(3) Uani 1 1 d . . . . . C41_2 C 0.8690(8) 0.3779(9) 1.2945(9) 0.046(3) Uani 1 1 d . . . . . H41_2 H 0.875530 0.333276 1.320813 0.055 Uiso 1 1 calc R U . . . C42_2 C 0.7794(8) 0.3708(8) 1.2267(9) 0.043(3) Uani 1 1 d . . . . . H42_2 H 0.722604 0.324423 1.210293 0.052 Uiso 1 1 calc R U . . . C43_2 C 0.7708(8) 0.4322(8) 1.1805(8) 0.037(2) Uani 1 1 d . . . . . C44_2 C 0.6754(7) 0.4274(8) 1.1137(8) 0.038(2) Uani 1 1 d . . . . . H44_2 H 0.618144 0.383878 1.100950 0.046 Uiso 1 1 calc R U . . . C45_2 C 0.6670(7) 0.4837(8) 1.0696(8) 0.036(2) Uani 1 1 d . . . . . H45_2 H 0.602504 0.486829 1.033813 0.044 Uiso 1 1 calc R U . . . C46_2 C 0.7516(7) 0.5398(7) 1.0740(7) 0.031(2) Uani 1 1 d . . . . . C47_2 C 0.7418(7) 0.6042(8) 1.0300(8) 0.035(2) Uani 1 1 d . . . . . C48_2 C 0.6517(8) 0.5927(8) 0.9478(8) 0.037(2) Uani 1 1 d . . . . . C49_2 C 0.5823(7) 0.5033(7) 0.8847(8) 0.034(2) Uani 1 1 d . . . . . H49_2 H 0.593504 0.447784 0.894372 0.041 Uiso 1 1 calc R U . . . C50_2 C 0.4972(7) 0.4939(8) 0.8081(8) 0.037(2) Uani 1 1 d . . . . . C51_2 C 0.4858(7) 0.5734(8) 0.7909(8) 0.036(2) Uani 1 1 d . . . . . H51_2 H 0.427130 0.567618 0.739912 0.043 Uiso 1 1 calc R U . . . C52_2 C 0.5565(7) 0.6623(7) 0.8448(8) 0.033(2) Uani 1 1 d . . . . . C53_2 C 0.5447(7) 0.7453(8) 0.8265(7) 0.032(2) Uani 1 1 d . . . . . C54_2 C 0.4860(7) 0.7393(8) 0.7319(8) 0.035(2) Uani 1 1 d . . . . . C55_2 C 0.4624(7) 0.6503(8) 0.6465(8) 0.039(2) Uani 1 1 d . . . . . H55_2 H 0.481199 0.594058 0.650789 0.047 Uiso 1 1 calc R U . . . C56_2 C 0.4123(7) 0.6464(8) 0.5581(7) 0.036(2) Uani 1 1 d . . . . . H56_2 H 0.387329 0.585024 0.502133 0.043 Uiso 1 1 calc R U . . . C57_2 C 0.3973(7) 0.7299(8) 0.5488(8) 0.038(2) Uani 1 1 d . . . . . C58_2 C 0.3451(7) 0.7220(9) 0.4541(8) 0.042(3) Uani 1 1 d . . . . . H58_2 H 0.319574 0.659731 0.399286 0.050 Uiso 1 1 calc R U . . . C59_2 C 0.3322(8) 0.8039(9) 0.4428(8) 0.044(3) Uani 1 1 d . . . . . H59_2 H 0.291501 0.797482 0.381302 0.053 Uiso 1 1 calc R U . . . C60_2 C 0.3789(7) 0.8992(8) 0.5220(8) 0.038(2) Uani 1 1 d . . . . . C61_2 C 0.3792(8) 0.9818(10) 0.5085(9) 0.048(3) Uani 1 1 d . . . . . H61_2 H 0.339949 0.975752 0.446751 0.058 Uiso 1 1 calc R U . . . C62_2 C 0.4329(8) 1.0701(9) 0.5795(9) 0.048(3) Uani 1 1 d . . . . . H62_2 H 0.428791 1.125869 0.568885 0.057 Uiso 1 1 calc R U . . . C63_2 C 0.4946(8) 1.0791(8) 0.6685(9) 0.043(3) Uani 1 1 d . . . . . H63_2 H 0.536098 1.140508 0.718021 0.052 Uiso 1 1 calc R U . . . C64_2 C 0.4950(8) 1.0001(8) 0.6840(8) 0.039(2) Uani 1 1 d . . . . . H64_2 H 0.538594 1.007537 0.745014 0.047 Uiso 1 1 calc R U . . . C65_2 C 0.4345(7) 0.9073(8) 0.6152(7) 0.034(2) Uani 1 1 d . . . . . C66_2 C 0.4320(7) 0.8205(8) 0.6301(8) 0.033(2) Uani 1 1 d . . . . . C67_2 C 0.4658(7) 0.8232(8) 0.7241(8) 0.036(2) Uani 1 1 d . . . . . C68_2 C 0.4771(7) 0.9082(7) 0.8119(7) 0.033(2) Uani 1 1 d . . . . . C69_2 C 0.4187(8) 0.9785(8) 0.8169(8) 0.036(2) Uani 1 1 d . . . . . C70_2 C 0.3168(7) 0.9599(8) 0.7479(8) 0.036(2) Uani 1 1 d . . . . . C71_2 C 0.7087(7) 0.7644(8) 0.9875(8) 0.035(2) Uani 1 1 d . . . . . C72_2 C 0.6390(7) 0.6734(8) 0.9270(8) 0.035(2) Uani 1 1 d . . . . . C73_2 C 0.9245(8) 1.0402(8) 1.1732(9) 0.044(3) Uani 1 1 d . . . . . C74_2 C 0.8956(10) 1.1213(10) 1.1452(11) 0.064(4) Uani 1 1 d . . . . . H74A_2 H 0.937127 1.184568 1.197721 0.095 Uiso 1 1 calc R U . . . H74B_2 H 0.825637 1.121012 1.133972 0.095 Uiso 1 1 calc R U . . . H74C_2 H 0.905473 1.109933 1.086243 0.095 Uiso 1 1 calc R U . . . C75_2 C 1.0233(9) 1.0282(10) 1.1683(13) 0.068(4) Uani 1 1 d . . . . . H75A_2 H 1.073012 1.089353 1.214016 0.102 Uiso 1 1 calc R U . . . H75B_2 H 1.018467 1.011127 1.102713 0.102 Uiso 1 1 calc R U . . . H75C_2 H 1.043078 0.976261 1.184920 0.102 Uiso 1 1 calc R U . . . C76_2 C 0.9315(11) 1.0734(10) 1.2759(10) 0.061(3) Uani 1 1 d . . . . . H76A_2 H 0.984549 1.132410 1.319883 0.091 Uiso 1 1 calc R U . . . H76B_2 H 0.946264 1.021826 1.294790 0.091 Uiso 1 1 calc R U . . . H76C_2 H 0.868234 1.087274 1.279005 0.091 Uiso 1 1 calc R U . . . C77_2 C 0.4217(7) 0.3967(8) 0.7418(9) 0.040(3) Uani 1 1 d . . . . . C78_2 C 0.4326(9) 0.3236(9) 0.7831(10) 0.051(3) Uani 1 1 d . . . . . H78A_2 H 0.374527 0.268776 0.744070 0.077 Uiso 1 1 calc R U . . . H78B_2 H 0.437721 0.355655 0.849856 0.077 Uiso 1 1 calc R U . . . H78C_2 H 0.492664 0.299709 0.781765 0.077 Uiso 1 1 calc R U . . . C79_2 C 0.4333(9) 0.3494(9) 0.6451(9) 0.055(3) Uani 1 1 d . . . . . H79A_2 H 0.376339 0.294756 0.597966 0.083 Uiso 1 1 calc R U . . . H79B_2 H 0.494497 0.325584 0.654272 0.083 Uiso 1 1 calc R U . . . H79C_2 H 0.436526 0.397632 0.621397 0.083 Uiso 1 1 calc R U . . . C80_2 C 0.3150(8) 0.4095(9) 0.7225(11) 0.057(3) Uani 1 1 d . . . . . H80A_2 H 0.268983 0.345335 0.685291 0.086 Uiso 1 1 calc R U . . . H80B_2 H 0.299566 0.446696 0.685840 0.086 Uiso 1 1 calc R U . . . H80C_2 H 0.308349 0.444472 0.784117 0.086 Uiso 1 1 calc R U . . . Cl1_3 Cl 1.0746(3) 1.1039(4) 1.5106(3) 0.0819(17) Uani 0.855(9) 1 d G U P A 1 Cl2_3 Cl 1.1008(7) 0.9231(3) 1.3765(6) 0.0639(18) Uani 0.855(9) 1 d G U P A 1 C1_3 C 1.1619(4) 1.0370(7) 1.4786(10) 0.075(4) Uani 0.855(9) 1 d G U P A 1 H1A_3 H 1.205872 1.074665 1.464501 0.090 Uiso 0.855(9) 1 calc R U P A 1 H1AB_3 H 1.203562 1.026833 1.533609 0.090 Uiso 0.855(9) 1 calc R U P A 1 Cl1_13 Cl 1.111(5) 0.907(2) 1.380(5) 0.082(10) Uani 0.145(9) 1 d G U P A 2 Cl2_13 Cl 1.176(2) 1.118(3) 1.469(3) 0.114(9) Uani 0.145(9) 1 d G U P A 2 C1_13 C 1.129(8) 1.019(3) 1.481(5) 0.080(8) Uani 0.145(9) 1 d G U P A 2 H1A_13 H 1.064407 1.025270 1.487629 0.096 Uiso 0.145(9) 1 calc R U P A 2 H1AB_13 H 1.175195 1.018478 1.540698 0.096 Uiso 0.145(9) 1 calc R U P A 2 Cl1_4 Cl -0.1773(4) 0.3587(5) -0.4101(6) 0.171(3) Uani 1 1 d G . . . . Cl2_4 Cl -0.3416(4) 0.4353(5) -0.3681(5) 0.124(2) Uani 1 1 d G . . . . C1_4 C -0.2378(11) 0.4570(9) -0.3940(18) 0.127(8) Uani 1 1 d G . . . . H1A_4 H -0.190575 0.517893 -0.340267 0.152 Uiso 1 1 calc R U . . . H1AB_4 H -0.259555 0.465249 -0.453387 0.152 Uiso 1 1 calc R U . . . Cl1_5 Cl -0.1205(2) 0.0150(2) -0.3454(2) 0.0653(9) Uani 1 1 d G . . . . Cl2_5 Cl -0.1924(3) 0.1139(3) -0.4632(4) 0.0968(15) Uani 1 1 d G . . . . C1_5 C -0.1609(10) 0.0054(5) -0.4635(3) 0.071(4) Uani 1 1 d G . . . . H1A_5 H -0.107366 -0.007850 -0.487550 0.086 Uiso 1 1 calc R U . . . H1AB_5 H -0.219357 -0.049715 -0.507591 0.086 Uiso 1 1 calc R U . . . Cl1_6 Cl 0.2957(3) -0.1749(4) 0.1081(3) 0.1149(19) Uani 1 1 d G . . . . Cl2_6 Cl 0.2845(4) -0.0003(4) 0.2622(3) 0.1170(19) Uani 1 1 d G . . . . C1_6 C 0.2309(7) -0.0807(7) 0.1373(4) 0.088(5) Uani 1 1 d G . . . . H1A_6 H 0.232739 -0.044114 0.100601 0.105 Uiso 1 1 calc R U . . . H1AB_6 H 0.160571 -0.109759 0.118425 0.105 Uiso 1 1 calc R U . . . Cl1_7 Cl 0.1832(12) 0.2802(16) 0.4354(12) 0.212(7) Uani 0.712(15) 1 d G U P B 1 Cl2_7 Cl 0.3062(6) 0.2675(9) 0.3262(8) 0.125(3) Uani 0.712(15) 1 d G U P B 1 C1_7 C 0.240(2) 0.3408(13) 0.387(2) 0.132(6) Uani 0.712(15) 1 d G U P B 1 H1A_7 H 0.187893 0.356093 0.341954 0.158 Uiso 0.712(15) 1 calc R U P B 1 H1AB_7 H 0.285379 0.402881 0.440312 0.158 Uiso 0.712(15) 1 calc R U P B 1 Cl1_17 Cl 0.1804(10) 0.2814(14) 0.4340(13) 0.060(4) Uani 0.288(15) 1 d G U P B 2 Cl2_17 Cl 0.3351(15) 0.351(3) 0.387(2) 0.151(8) Uani 0.288(15) 1 d G U P B 2 C1_17 C 0.2059(13) 0.316(7) 0.352(4) 0.132(8) Uani 0.288(15) 1 d G U P B 2 H1A_17 H 0.176547 0.260835 0.286569 0.158 Uiso 0.288(15) 1 calc R U P B 2 H1AB_17 H 0.175140 0.370995 0.350906 0.158 Uiso 0.288(15) 1 calc R U P B 2 Cl1_8 Cl 0.7018(3) 1.1808(3) 0.9129(3) 0.0887(13) Uani 1 1 d G . . . . Cl2_8 Cl 0.7235(3) 1.3160(4) 0.8355(4) 0.1010(15) Uani 1 1 d G . . . . C1_8 C 0.7548(9) 1.2102(6) 0.8426(8) 0.072(4) Uani 1 1 d G . . . . H1A_8 H 0.827850 1.220774 0.872009 0.086 Uiso 1 1 calc R U . . . H1AB_8 H 0.730274 1.155076 0.776727 0.086 Uiso 1 1 calc R U . . . 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 C1_1 0.034(5) 0.043(6) 0.034(5) 0.016(5) 0.013(5) 0.005(5) C2_1 0.029(5) 0.055(7) 0.042(6) 0.024(6) 0.008(5) 0.009(5) C3_1 0.032(5) 0.061(8) 0.042(6) 0.019(6) 0.003(5) 0.003(6) C4_1 0.036(6) 0.036(6) 0.048(6) 0.011(5) 0.013(5) -0.001(5) C5_1 0.035(5) 0.039(6) 0.045(6) 0.019(5) 0.016(5) 0.010(5) C6_1 0.045(6) 0.036(6) 0.050(7) 0.020(5) 0.019(6) 0.009(5) C7_1 0.037(5) 0.038(6) 0.046(6) 0.027(5) 0.014(5) 0.015(5) C8_1 0.030(5) 0.036(6) 0.044(6) 0.018(5) 0.012(5) 0.008(5) C9_1 0.029(5) 0.045(7) 0.046(6) 0.025(6) 0.007(5) 0.009(5) C10_1 0.037(5) 0.029(5) 0.041(6) 0.019(5) 0.017(5) 0.009(5) C11_1 0.031(5) 0.030(5) 0.037(5) 0.012(5) 0.011(5) 0.005(4) C12_1 0.029(5) 0.035(6) 0.038(5) 0.017(5) 0.010(5) 0.012(4) C13_1 0.027(5) 0.034(6) 0.037(5) 0.021(5) 0.010(4) 0.011(4) C14_1 0.031(5) 0.026(5) 0.040(6) 0.011(4) 0.011(5) 0.003(4) C15_1 0.023(5) 0.040(6) 0.035(5) 0.015(5) 0.002(5) 0.007(5) C16_1 0.023(5) 0.029(5) 0.046(6) 0.020(5) 0.006(5) 0.008(4) C17_1 0.024(5) 0.031(5) 0.047(6) 0.018(5) 0.009(5) 0.004(4) C18_1 0.032(5) 0.037(6) 0.038(6) 0.018(5) 0.009(5) 0.006(5) C19_1 0.041(6) 0.031(6) 0.042(6) 0.015(5) 0.017(5) 0.009(5) C20_1 0.037(5) 0.032(6) 0.056(7) 0.020(5) 0.018(5) 0.013(5) C21_1 0.039(6) 0.042(7) 0.049(7) 0.021(6) 0.010(6) 0.013(5) C22_1 0.038(5) 0.043(6) 0.042(6) 0.021(5) 0.020(5) 0.016(5) C23_1 0.039(6) 0.032(6) 0.047(6) 0.015(5) 0.018(5) 0.008(5) C24_1 0.044(6) 0.044(7) 0.048(6) 0.020(6) 0.021(6) 0.008(5) C25_1 0.044(6) 0.042(7) 0.044(6) 0.013(5) 0.018(6) 0.005(5) C26_1 0.042(6) 0.037(6) 0.061(8) 0.018(6) 0.024(6) 0.002(5) C27_1 0.058(7) 0.036(6) 0.073(9) 0.027(6) 0.032(7) 0.011(6) C28_1 0.057(7) 0.040(7) 0.043(6) 0.016(5) 0.021(6) 0.012(6) C29_1 0.042(6) 0.035(6) 0.045(6) 0.022(5) 0.013(5) 0.008(5) C30_1 0.041(6) 0.032(6) 0.040(6) 0.012(5) 0.023(5) 0.007(5) C31_1 0.034(5) 0.030(5) 0.037(5) 0.009(5) 0.015(5) 0.005(4) C32_1 0.045(6) 0.031(6) 0.037(6) 0.013(5) 0.017(5) 0.004(5) C33_1 0.033(5) 0.032(6) 0.035(5) 0.016(5) 0.009(5) 0.008(4) C34_1 0.036(5) 0.027(5) 0.037(5) 0.014(5) 0.011(5) 0.005(4) C35_1 0.034(5) 0.040(6) 0.044(6) 0.017(5) 0.014(5) 0.006(5) C36_1 0.040(6) 0.040(6) 0.047(6) 0.015(5) 0.020(6) 0.007(5) C37_1 0.037(6) 0.062(8) 0.036(6) 0.014(6) 0.012(5) 0.008(6) C38_1 0.036(6) 0.066(9) 0.052(8) 0.014(7) 0.004(6) -0.006(6) C39_1 0.047(7) 0.041(7) 0.052(7) 0.006(6) 0.008(6) 0.007(6) C40_1 0.036(6) 0.034(6) 0.052(7) 0.015(5) 0.014(5) 0.009(5) C41_1 0.049(6) 0.027(6) 0.062(8) 0.014(6) 0.022(6) 0.009(5) C42_1 0.046(6) 0.033(6) 0.053(7) 0.016(6) 0.015(6) 0.009(5) C43_1 0.042(6) 0.034(6) 0.044(6) 0.021(5) 0.017(5) 0.008(5) C44_1 0.036(5) 0.036(6) 0.048(6) 0.028(5) 0.013(5) 0.013(5) C45_1 0.030(5) 0.039(6) 0.041(6) 0.022(5) 0.004(5) 0.001(5) C46_1 0.034(5) 0.033(6) 0.045(6) 0.024(5) 0.017(5) 0.015(5) C47_1 0.029(5) 0.030(5) 0.043(6) 0.015(5) 0.008(5) -0.001(4) C48_1 0.034(5) 0.031(6) 0.043(6) 0.014(5) 0.012(5) 0.007(5) C49_1 0.036(5) 0.038(6) 0.035(6) 0.018(5) 0.002(5) 0.008(5) C50_1 0.029(5) 0.049(7) 0.037(6) 0.023(5) 0.006(5) 0.006(5) C51_1 0.034(5) 0.042(6) 0.039(6) 0.019(5) 0.008(5) 0.010(5) C52_1 0.036(5) 0.036(6) 0.033(5) 0.016(5) 0.011(5) 0.009(5) C53_1 0.031(5) 0.027(5) 0.038(5) 0.011(5) 0.013(5) 0.006(4) C54_1 0.027(5) 0.035(6) 0.034(5) 0.012(5) 0.009(4) 0.007(4) C55_1 0.044(6) 0.035(6) 0.045(6) 0.024(5) 0.017(5) 0.015(5) C56_1 0.040(6) 0.040(6) 0.032(5) 0.019(5) 0.012(5) 0.011(5) C57_1 0.026(5) 0.044(6) 0.034(5) 0.009(5) 0.010(5) 0.010(5) C58_1 0.032(5) 0.044(7) 0.040(6) 0.016(5) 0.013(5) 0.008(5) C59_1 0.037(6) 0.039(6) 0.042(6) 0.008(5) 0.010(5) -0.005(5) C60_1 0.038(6) 0.032(6) 0.041(6) 0.009(5) 0.015(5) 0.005(5) C61_1 0.046(6) 0.039(7) 0.056(7) 0.014(6) 0.021(6) 0.008(5) C62_1 0.054(7) 0.041(7) 0.064(8) 0.026(6) 0.029(7) 0.016(6) C63_1 0.039(6) 0.047(7) 0.053(7) 0.021(6) 0.020(6) 0.017(5) C64_1 0.037(5) 0.037(6) 0.044(6) 0.020(5) 0.021(5) 0.014(5) C65_1 0.025(5) 0.040(6) 0.048(6) 0.018(5) 0.015(5) 0.008(5) C66_1 0.029(5) 0.032(6) 0.041(6) 0.016(5) 0.013(5) 0.008(4) C67_1 0.030(5) 0.034(6) 0.032(5) 0.011(4) 0.014(4) 0.008(4) C68_1 0.039(5) 0.020(5) 0.044(6) 0.012(4) 0.021(5) 0.013(4) C69_1 0.029(5) 0.026(5) 0.039(6) 0.011(5) 0.009(5) 0.009(4) C70_1 0.032(5) 0.034(5) 0.031(5) 0.012(4) 0.016(5) 0.012(4) C71_1 0.030(5) 0.037(6) 0.032(5) 0.009(5) 0.013(5) 0.004(4) C72_1 0.040(5) 0.027(5) 0.038(5) 0.013(4) 0.018(5) 0.015(5) C73_1 0.029(5) 0.035(6) 0.055(7) 0.025(5) 0.014(5) 0.011(5) C74_1 0.047(6) 0.037(6) 0.069(8) 0.030(6) 0.016(6) 0.010(5) C75_1 0.028(5) 0.059(8) 0.050(7) 0.026(6) 0.013(5) 0.016(5) C76_1 0.045(6) 0.043(7) 0.046(6) 0.023(6) 0.012(6) 0.013(5) C77_1 0.043(6) 0.044(7) 0.050(7) 0.031(6) 0.011(6) 0.013(5) C78_1 0.053(7) 0.042(7) 0.049(7) 0.025(6) -0.003(6) 0.015(6) C79_1 0.060(7) 0.056(8) 0.042(6) 0.027(6) 0.015(6) 0.017(6) C80_1 0.041(6) 0.054(8) 0.073(9) 0.040(7) 0.013(6) 0.018(6) C1_2 0.030(5) 0.047(7) 0.042(6) 0.022(5) 0.018(5) 0.015(5) C2_2 0.041(6) 0.046(7) 0.041(6) 0.018(5) 0.017(5) 0.015(5) C3_2 0.034(5) 0.058(8) 0.046(6) 0.023(6) 0.014(5) 0.019(6) C4_2 0.039(6) 0.053(8) 0.043(6) 0.018(6) 0.008(5) 0.023(6) C5_2 0.039(5) 0.038(6) 0.044(6) 0.022(5) 0.023(5) 0.016(5) C6_2 0.049(6) 0.031(6) 0.046(6) 0.017(5) 0.016(6) 0.010(5) C7_2 0.046(6) 0.034(6) 0.049(6) 0.019(5) 0.022(6) 0.016(5) C8_2 0.037(5) 0.038(6) 0.041(6) 0.019(5) 0.014(5) 0.011(5) C9_2 0.042(6) 0.040(7) 0.051(7) 0.017(6) 0.016(6) 0.008(5) C10_2 0.032(5) 0.037(6) 0.042(6) 0.015(5) 0.009(5) 0.007(5) C11_2 0.037(5) 0.030(5) 0.041(6) 0.019(5) 0.016(5) 0.005(5) C12_2 0.030(5) 0.023(5) 0.042(5) 0.017(4) 0.015(5) 0.011(4) C13_2 0.033(5) 0.035(6) 0.036(5) 0.017(5) 0.014(5) 0.006(5) C14_2 0.032(5) 0.033(6) 0.040(6) 0.021(5) 0.011(5) 0.007(4) C15_2 0.039(6) 0.030(6) 0.039(6) 0.016(5) 0.011(5) 0.002(5) C16_2 0.034(5) 0.030(5) 0.039(6) 0.018(5) 0.008(5) 0.004(4) C17_2 0.032(5) 0.029(5) 0.045(6) 0.022(5) 0.009(5) 0.004(4) C18_2 0.043(6) 0.033(6) 0.044(6) 0.021(5) 0.021(5) 0.016(5) C19_2 0.032(5) 0.028(5) 0.042(6) 0.015(5) 0.010(5) 0.005(4) C20_2 0.031(5) 0.042(6) 0.050(6) 0.027(6) 0.011(5) 0.006(5) C21_2 0.029(5) 0.040(6) 0.047(6) 0.016(5) 0.010(5) -0.006(5) C22_2 0.027(5) 0.035(6) 0.036(5) 0.011(5) 0.011(4) 0.004(4) C23_2 0.025(5) 0.045(7) 0.032(5) 0.010(5) 0.006(4) 0.005(5) C24_2 0.029(5) 0.049(7) 0.036(6) 0.011(5) 0.007(5) 0.010(5) C25_2 0.030(5) 0.047(7) 0.034(5) 0.015(5) 0.008(5) 0.012(5) C26_2 0.034(5) 0.047(7) 0.035(6) 0.016(5) 0.009(5) 0.014(5) C27_2 0.052(7) 0.041(7) 0.054(7) 0.027(6) 0.027(6) 0.027(6) C28_2 0.037(6) 0.036(6) 0.050(7) 0.019(5) 0.015(6) 0.008(5) C29_2 0.026(5) 0.034(6) 0.040(6) 0.015(5) 0.012(5) 0.011(4) C30_2 0.023(4) 0.037(6) 0.033(5) 0.013(5) 0.006(4) 0.007(4) C31_2 0.029(5) 0.034(6) 0.032(5) 0.014(5) 0.008(4) 0.009(4) C32_2 0.025(5) 0.031(5) 0.032(5) 0.013(4) 0.006(4) 0.007(4) C33_2 0.027(5) 0.025(5) 0.038(5) 0.013(4) 0.011(5) 0.010(4) C34_2 0.030(5) 0.033(5) 0.035(5) 0.016(5) 0.012(5) 0.008(4) C35_2 0.027(5) 0.052(7) 0.038(6) 0.022(5) 0.011(5) 0.008(5) C36_2 0.036(6) 0.051(7) 0.039(6) 0.017(5) 0.015(5) 0.015(5) C37_2 0.029(5) 0.067(9) 0.045(7) 0.018(6) 0.012(5) 0.007(6) C38_2 0.047(7) 0.095(12) 0.052(8) 0.041(9) 0.007(7) 0.010(8) C39_2 0.041(6) 0.089(11) 0.058(8) 0.049(8) 0.013(6) 0.021(7) C40_2 0.041(6) 0.049(7) 0.055(7) 0.028(6) 0.022(6) 0.016(5) C41_2 0.047(6) 0.053(7) 0.060(7) 0.039(7) 0.027(6) 0.026(6) C42_2 0.041(6) 0.039(6) 0.054(7) 0.027(6) 0.018(6) 0.006(5) C43_2 0.039(5) 0.030(5) 0.044(6) 0.017(5) 0.017(5) 0.010(5) C44_2 0.035(5) 0.037(6) 0.051(6) 0.026(5) 0.017(5) 0.015(5) C45_2 0.031(5) 0.032(6) 0.049(6) 0.022(5) 0.014(5) 0.015(5) C46_2 0.031(5) 0.027(5) 0.039(5) 0.018(4) 0.013(5) 0.011(4) C47_2 0.025(5) 0.036(6) 0.041(6) 0.015(5) 0.013(5) 0.011(4) C48_2 0.041(6) 0.026(5) 0.050(6) 0.019(5) 0.023(5) 0.011(5) C49_2 0.032(5) 0.023(5) 0.040(6) 0.013(4) 0.009(5) 0.005(4) C50_2 0.036(5) 0.027(5) 0.048(6) 0.019(5) 0.015(5) 0.011(5) C51_2 0.028(5) 0.032(6) 0.036(5) 0.012(5) 0.003(5) 0.007(4) C52_2 0.026(5) 0.026(5) 0.042(6) 0.016(5) 0.009(5) 0.009(4) C53_2 0.029(5) 0.032(6) 0.037(5) 0.015(5) 0.015(4) 0.008(4) C54_2 0.032(5) 0.032(6) 0.040(6) 0.018(5) 0.010(5) 0.006(4) C55_2 0.032(5) 0.037(6) 0.038(6) 0.010(5) 0.010(5) 0.005(5) C56_2 0.030(5) 0.037(6) 0.034(5) 0.013(5) 0.009(5) 0.007(4) C57_2 0.026(5) 0.041(6) 0.040(6) 0.017(5) 0.009(5) 0.001(5) C58_2 0.031(5) 0.043(7) 0.040(6) 0.016(5) 0.008(5) 0.001(5) C59_2 0.041(6) 0.051(7) 0.040(6) 0.020(6) 0.015(5) 0.010(5) C60_2 0.032(5) 0.041(6) 0.045(6) 0.023(5) 0.014(5) 0.011(5) C61_2 0.041(6) 0.071(9) 0.045(7) 0.041(7) 0.012(6) 0.020(6) C62_2 0.045(6) 0.045(7) 0.054(7) 0.024(6) 0.018(6) 0.013(6) C63_2 0.042(6) 0.033(6) 0.050(7) 0.015(5) 0.017(6) 0.009(5) C64_2 0.044(6) 0.031(6) 0.043(6) 0.015(5) 0.021(5) 0.010(5) C65_2 0.029(5) 0.042(6) 0.034(5) 0.021(5) 0.012(5) 0.014(5) C66_2 0.026(5) 0.036(6) 0.039(6) 0.017(5) 0.013(4) 0.009(4) C67_2 0.030(5) 0.038(6) 0.038(6) 0.019(5) 0.010(5) 0.006(5) C68_2 0.029(5) 0.029(5) 0.038(6) 0.019(5) 0.006(5) 0.003(4) C69_2 0.038(5) 0.033(6) 0.039(6) 0.020(5) 0.013(5) 0.011(5) C70_2 0.040(5) 0.045(6) 0.038(5) 0.026(5) 0.020(5) 0.024(5) C71_2 0.035(5) 0.028(5) 0.038(5) 0.013(5) 0.014(5) 0.003(4) C72_2 0.035(5) 0.034(6) 0.044(6) 0.021(5) 0.020(5) 0.013(5) C73_2 0.037(5) 0.027(6) 0.053(7) 0.019(5) 0.001(6) 0.001(5) C74_2 0.059(8) 0.044(8) 0.065(9) 0.029(7) -0.005(7) -0.007(6) C75_2 0.048(7) 0.042(8) 0.100(12) 0.028(8) 0.018(8) 0.001(6) C76_2 0.066(8) 0.045(7) 0.050(7) 0.016(6) 0.007(7) 0.008(6) C77_2 0.024(5) 0.032(6) 0.054(7) 0.016(5) 0.007(5) 0.001(4) C78_2 0.051(7) 0.037(7) 0.063(8) 0.028(6) 0.015(6) 0.003(6) C79_2 0.053(7) 0.038(7) 0.054(7) 0.012(6) 0.012(6) 0.003(6) C80_2 0.041(6) 0.039(7) 0.076(9) 0.019(7) 0.015(7) 0.009(6) Cl1_3 0.080(3) 0.124(4) 0.057(2) 0.048(3) 0.030(2) 0.060(3) Cl2_3 0.046(4) 0.068(3) 0.073(3) 0.037(3) 0.013(3) 0.008(3) C1_3 0.057(7) 0.095(8) 0.064(7) 0.027(6) 0.025(6) 0.022(7) Cl1_13 0.039(10) 0.093(12) 0.079(13) 0.024(12) -0.001(10) 0.032(11) Cl2_13 0.090(12) 0.110(12) 0.093(12) 0.033(11) -0.006(11) 0.039(11) C1_13 0.062(10) 0.095(10) 0.069(9) 0.031(9) 0.018(9) 0.029(9) Cl1_4 0.121(5) 0.123(6) 0.224(9) 0.078(6) 0.019(5) 0.022(4) Cl2_4 0.103(4) 0.143(5) 0.121(4) 0.068(4) 0.034(3) -0.009(3) C1_4 0.129(17) 0.13(2) 0.14(2) 0.072(19) 0.067(17) 0.044(16) Cl1_5 0.0512(17) 0.060(2) 0.068(2) 0.0231(17) 0.0123(16) 0.0094(15) Cl2_5 0.063(2) 0.085(3) 0.114(4) 0.056(3) -0.009(2) 0.000(2) C1_5 0.069(9) 0.069(10) 0.068(9) 0.025(8) 0.028(8) 0.011(8) Cl1_6 0.073(3) 0.163(6) 0.104(4) 0.063(4) 0.031(3) 0.010(3) Cl2_6 0.072(3) 0.166(6) 0.093(3) 0.052(4) 0.021(3) 0.017(3) C1_6 0.062(9) 0.111(15) 0.093(13) 0.055(12) 0.025(9) 0.004(9) Cl1_7 0.175(10) 0.202(11) 0.152(9) 0.029(8) 0.017(8) -0.010(9) Cl2_7 0.096(5) 0.137(8) 0.170(8) 0.088(7) 0.060(5) 0.047(5) C1_7 0.109(9) 0.154(10) 0.135(10) 0.070(8) 0.050(8) 0.014(9) Cl1_17 0.050(6) 0.098(8) 0.080(7) 0.078(6) 0.032(5) 0.033(5) Cl2_17 0.120(11) 0.167(14) 0.155(13) 0.066(11) 0.055(10) 0.004(11) C1_17 0.112(10) 0.151(10) 0.135(10) 0.068(9) 0.051(9) 0.012(9) Cl1_8 0.061(2) 0.107(4) 0.076(3) 0.029(3) 0.019(2) 0.007(2) Cl2_8 0.066(2) 0.098(4) 0.134(4) 0.047(3) 0.039(3) 0.024(2) C1_8 0.057(8) 0.067(10) 0.067(9) 0.014(8) 0.019(8) 0.001(7) 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' Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist -1 1 -1 0.0413 1 -1 1 0.0570 -1 0 0 0.0581 1 0 0 0.0335 0 0 -1 0.0046 0 0 1 0.0196 1 2 -2 0.0835 -1 -2 2 0.0641 0 -1 1 0.0623 -2 1 1 0.0626 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 C2_1 C1_1 C70_1 120.2(10) . . ? C1_1 C2_1 C3_1 121.4(10) . . ? C4_1 C3_1 C2_1 120.6(10) . . ? C3_1 C4_1 C5_1 119.6(11) . . ? C70_1 C5_1 C4_1 119.1(10) . . ? C70_1 C5_1 C6_1 120.0(9) . . ? C4_1 C5_1 C6_1 120.8(10) . . ? C7_1 C6_1 C5_1 120.7(10) . . ? C6_1 C7_1 C8_1 120.3(9) . . ? C69_1 C8_1 C7_1 121.8(9) . . ? C69_1 C8_1 C9_1 116.5(9) . . ? C7_1 C8_1 C9_1 121.6(9) . . ? C10_1 C9_1 C8_1 122.8(10) . . ? C9_1 C10_1 C11_1 121.8(11) . . ? C68_1 C11_1 C10_1 117.1(9) . . ? C68_1 C11_1 C12_1 119.7(9) . . ? C10_1 C11_1 C12_1 122.8(9) . . ? C53_1 C12_1 C11_1 118.1(9) . . ? C53_1 C12_1 C13_1 117.0(9) . . ? C11_1 C12_1 C13_1 124.9(9) . . ? C14_1 C13_1 C71_1 118.9(9) . . ? C14_1 C13_1 C12_1 122.7(9) . . ? C71_1 C13_1 C12_1 118.3(8) . . ? C15_1 C14_1 C13_1 122.6(10) . . ? C14_1 C15_1 C16_1 118.7(9) . . ? C14_1 C15_1 C73_1 120.3(9) . . ? C16_1 C15_1 C73_1 121.1(9) . . ? C17_1 C16_1 C15_1 122.1(9) . . ? C16_1 C17_1 C71_1 118.8(9) . . ? C16_1 C17_1 C18_1 123.1(9) . . ? C71_1 C17_1 C18_1 117.5(8) . . ? C47_1 C18_1 C19_1 117.9(9) . . ? C47_1 C18_1 C17_1 119.4(9) . . ? C19_1 C18_1 C17_1 122.6(8) . . ? C20_1 C19_1 C32_1 117.9(9) . . ? C20_1 C19_1 C18_1 121.9(10) . . ? C32_1 C19_1 C18_1 119.6(9) . . ? C21_1 C20_1 C19_1 121.2(10) . . ? C20_1 C21_1 C22_1 121.5(10) . . ? C31_1 C22_1 C21_1 119.9(10) . . ? C31_1 C22_1 C23_1 119.5(10) . . ? C21_1 C22_1 C23_1 120.6(9) . . ? C24_1 C23_1 C22_1 122.8(10) . . ? C23_1 C24_1 C25_1 119.6(10) . . ? C26_1 C25_1 C30_1 121.4(10) . . ? C26_1 C25_1 C24_1 120.3(10) . . ? C30_1 C25_1 C24_1 118.2(10) . . ? C27_1 C26_1 C25_1 120.6(11) . . ? C26_1 C27_1 C28_1 119.7(11) . . ? C29_1 C28_1 C27_1 120.6(11) . . ? C28_1 C29_1 C30_1 121.2(10) . . ? C25_1 C30_1 C29_1 116.2(10) . . ? C25_1 C30_1 C31_1 119.8(9) . . ? C29_1 C30_1 C31_1 123.7(9) . . ? C22_1 C31_1 C32_1 118.6(10) . . ? C22_1 C31_1 C30_1 118.4(9) . . ? C32_1 C31_1 C30_1 123.0(9) . . ? C19_1 C32_1 C31_1 118.8(9) . . ? C19_1 C32_1 C33_1 115.4(9) . . ? C31_1 C32_1 C33_1 125.8(10) . . ? C46_1 C33_1 C34_1 119.3(9) . . ? C46_1 C33_1 C32_1 117.7(10) . . ? C34_1 C33_1 C32_1 123.0(9) . . ? C43_1 C34_1 C33_1 118.0(9) . . ? C43_1 C34_1 C35_1 116.8(10) . . ? C33_1 C34_1 C35_1 125.2(9) . . ? C40_1 C35_1 C36_1 118.0(10) . . ? C40_1 C35_1 C34_1 120.3(10) . . ? C36_1 C35_1 C34_1 121.6(10) . . ? C37_1 C36_1 C35_1 121.1(11) . . ? C36_1 C37_1 C38_1 118.2(11) . . ? C39_1 C38_1 C37_1 121.3(12) . . ? C38_1 C39_1 C40_1 121.2(12) . . ? C35_1 C40_1 C39_1 120.0(10) . . ? C35_1 C40_1 C41_1 120.5(10) . . ? C39_1 C40_1 C41_1 119.4(11) . . ? C42_1 C41_1 C40_1 119.1(11) . . ? C41_1 C42_1 C43_1 121.0(10) . . ? C44_1 C43_1 C34_1 119.9(10) . . ? C44_1 C43_1 C42_1 120.1(10) . . ? C34_1 C43_1 C42_1 120.0(10) . . ? C45_1 C44_1 C43_1 119.6(9) . . ? C44_1 C45_1 C46_1 122.8(10) . . ? C33_1 C46_1 C45_1 118.1(10) . . ? C33_1 C46_1 C47_1 119.9(9) . . ? C45_1 C46_1 C47_1 121.5(9) . . ? C18_1 C47_1 C48_1 117.5(10) . . ? C18_1 C47_1 C46_1 115.8(9) . . ? C48_1 C47_1 C46_1 126.6(9) . . ? C72_1 C48_1 C49_1 118.0(10) . . ? C72_1 C48_1 C47_1 119.8(9) . . ? C49_1 C48_1 C47_1 121.9(10) . . ? C50_1 C49_1 C48_1 122.4(10) . . ? C49_1 C50_1 C51_1 117.8(9) . . ? C49_1 C50_1 C77_1 122.4(10) . . ? C51_1 C50_1 C77_1 119.7(9) . . ? C52_1 C51_1 C50_1 123.4(10) . . ? C51_1 C52_1 C53_1 123.8(10) . . ? C51_1 C52_1 C72_1 117.5(10) . . ? C53_1 C52_1 C72_1 118.6(9) . . ? C12_1 C53_1 C52_1 120.8(9) . . ? C12_1 C53_1 C54_1 115.9(9) . . ? C52_1 C53_1 C54_1 123.3(9) . . ? C67_1 C54_1 C55_1 119.2(10) . . ? C67_1 C54_1 C53_1 119.5(9) . . ? C55_1 C54_1 C53_1 120.3(9) . . ? C56_1 C55_1 C54_1 120.4(10) . . ? C55_1 C56_1 C57_1 122.8(9) . . ? C56_1 C57_1 C58_1 122.0(10) . . ? C56_1 C57_1 C66_1 117.9(10) . . ? C58_1 C57_1 C66_1 120.0(10) . . ? C59_1 C58_1 C57_1 121.7(11) . . ? C58_1 C59_1 C60_1 121.7(11) . . ? C61_1 C60_1 C65_1 120.4(10) . . ? C61_1 C60_1 C59_1 121.1(11) . . ? C65_1 C60_1 C59_1 118.4(10) . . ? C62_1 C61_1 C60_1 121.6(12) . . ? C63_1 C62_1 C61_1 117.9(12) . . ? C62_1 C63_1 C64_1 121.9(11) . . ? C65_1 C64_1 C63_1 122.0(11) . . ? C64_1 C65_1 C66_1 124.5(10) . . ? C64_1 C65_1 C60_1 115.6(10) . . ? C66_1 C65_1 C60_1 119.5(9) . . ? C65_1 C66_1 C57_1 117.3(10) . . ? C65_1 C66_1 C67_1 124.2(9) . . ? C57_1 C66_1 C67_1 118.5(9) . . ? C54_1 C67_1 C68_1 117.1(9) . . ? C54_1 C67_1 C66_1 118.6(9) . . ? C68_1 C67_1 C66_1 124.4(9) . . ? C11_1 C68_1 C69_1 119.4(9) . . ? C11_1 C68_1 C67_1 116.8(9) . . ? C69_1 C68_1 C67_1 123.7(9) . . ? C8_1 C69_1 C68_1 119.2(9) . . ? C8_1 C69_1 C70_1 116.4(9) . . ? C68_1 C69_1 C70_1 124.1(9) . . ? C1_1 C70_1 C5_1 119.0(9) . . ? C1_1 C70_1 C69_1 122.7(9) . . ? C5_1 C70_1 C69_1 118.0(9) . . ? C13_1 C71_1 C72_1 122.1(9) . . ? C13_1 C71_1 C17_1 118.2(9) . . ? C72_1 C71_1 C17_1 119.7(9) . . ? C48_1 C72_1 C71_1 120.8(9) . . ? C48_1 C72_1 C52_1 120.7(9) . . ? C71_1 C72_1 C52_1 118.5(9) . . ? C76_1 C73_1 C74_1 108.6(10) . . ? C76_1 C73_1 C15_1 107.8(9) . . ? C74_1 C73_1 C15_1 113.5(9) . . ? C76_1 C73_1 C75_1 110.2(10) . . ? C74_1 C73_1 C75_1 108.5(9) . . ? C15_1 C73_1 C75_1 108.2(9) . . ? C79_1 C77_1 C78_1 109.8(10) . . ? C79_1 C77_1 C80_1 109.3(11) . . ? C78_1 C77_1 C80_1 107.3(10) . . ? C79_1 C77_1 C50_1 108.6(9) . . ? C78_1 C77_1 C50_1 111.9(9) . . ? C80_1 C77_1 C50_1 110.0(9) . . ? C2_2 C1_2 C70_2 119.6(10) . . ? C1_2 C2_2 C3_2 120.7(11) . . ? C4_2 C3_2 C2_2 121.4(10) . . ? C3_2 C4_2 C5_2 119.5(11) . . ? C70_2 C5_2 C6_2 121.3(10) . . ? C70_2 C5_2 C4_2 119.4(11) . . ? C6_2 C5_2 C4_2 119.1(10) . . ? C7_2 C6_2 C5_2 120.8(10) . . ? C6_2 C7_2 C8_2 119.7(11) . . ? C9_2 C8_2 C7_2 119.8(11) . . ? C9_2 C8_2 C69_2 118.7(10) . . ? C7_2 C8_2 C69_2 121.4(10) . . ? C10_2 C9_2 C8_2 119.5(11) . . ? C9_2 C10_2 C11_2 122.8(10) . . ? C12_2 C11_2 C10_2 123.3(9) . . ? C12_2 C11_2 C68_2 119.8(10) . . ? C10_2 C11_2 C68_2 116.4(9) . . ? C53_2 C12_2 C11_2 119.5(9) . . ? C53_2 C12_2 C13_2 117.4(8) . . ? C11_2 C12_2 C13_2 123.1(9) . . ? C14_2 C13_2 C71_2 121.5(9) . . ? C14_2 C13_2 C12_2 119.7(9) . . ? C71_2 C13_2 C12_2 118.2(9) . . ? C13_2 C14_2 C15_2 120.2(9) . . ? C16_2 C15_2 C14_2 117.9(9) . . ? C16_2 C15_2 C73_2 120.8(9) . . ? C14_2 C15_2 C73_2 121.3(9) . . ? C15_2 C16_2 C17_2 123.3(9) . . ? C16_2 C17_2 C18_2 123.4(9) . . ? C16_2 C17_2 C71_2 116.5(9) . . ? C18_2 C17_2 C71_2 119.6(9) . . ? C47_2 C18_2 C17_2 119.6(9) . . ? C47_2 C18_2 C19_2 117.3(9) . . ? C17_2 C18_2 C19_2 122.9(9) . . ? C32_2 C19_2 C20_2 119.4(9) . . ? C32_2 C19_2 C18_2 118.3(9) . . ? C20_2 C19_2 C18_2 121.8(9) . . ? C21_2 C20_2 C19_2 120.7(10) . . ? C20_2 C21_2 C22_2 120.7(9) . . ? C31_2 C22_2 C21_2 120.8(9) . . ? C31_2 C22_2 C23_2 121.1(10) . . ? C21_2 C22_2 C23_2 118.1(9) . . ? C24_2 C23_2 C22_2 118.9(10) . . ? C23_2 C24_2 C25_2 122.4(10) . . ? C26_2 C25_2 C24_2 121.9(9) . . ? C26_2 C25_2 C30_2 118.8(10) . . ? C24_2 C25_2 C30_2 119.3(10) . . ? C27_2 C26_2 C25_2 121.9(10) . . ? C26_2 C27_2 C28_2 119.1(10) . . ? C29_2 C28_2 C27_2 119.6(10) . . ? C28_2 C29_2 C30_2 124.0(9) . . ? C29_2 C30_2 C31_2 125.6(9) . . ? C29_2 C30_2 C25_2 116.2(9) . . ? C31_2 C30_2 C25_2 118.1(9) . . ? C22_2 C31_2 C30_2 118.5(9) . . ? C22_2 C31_2 C32_2 116.6(9) . . ? C30_2 C31_2 C32_2 124.9(9) . . ? C19_2 C32_2 C33_2 117.5(8) . . ? C19_2 C32_2 C31_2 119.5(8) . . ? C33_2 C32_2 C31_2 122.9(8) . . ? C46_2 C33_2 C34_2 119.5(8) . . ? C46_2 C33_2 C32_2 114.9(8) . . ? C34_2 C33_2 C32_2 125.5(8) . . ? C43_2 C34_2 C33_2 119.8(9) . . ? C43_2 C34_2 C35_2 116.1(9) . . ? C33_2 C34_2 C35_2 124.0(9) . . ? C40_2 C35_2 C36_2 118.9(10) . . ? C40_2 C35_2 C34_2 119.3(10) . . ? C36_2 C35_2 C34_2 121.4(10) . . ? C37_2 C36_2 C35_2 119.8(11) . . ? C36_2 C37_2 C38_2 120.5(12) . . ? C39_2 C38_2 C37_2 121.5(12) . . ? C38_2 C39_2 C40_2 120.0(12) . . ? C35_2 C40_2 C41_2 121.1(10) . . ? C35_2 C40_2 C39_2 118.8(11) . . ? C41_2 C40_2 C39_2 119.7(11) . . ? C42_2 C41_2 C40_2 119.3(10) . . ? C41_2 C42_2 C43_2 120.8(10) . . ? C34_2 C43_2 C42_2 121.5(9) . . ? C34_2 C43_2 C44_2 118.5(9) . . ? C42_2 C43_2 C44_2 120.0(9) . . ? C45_2 C44_2 C43_2 120.3(9) . . ? C44_2 C45_2 C46_2 122.6(9) . . ? C33_2 C46_2 C45_2 117.2(9) . . ? C33_2 C46_2 C47_2 119.9(8) . . ? C45_2 C46_2 C47_2 122.1(8) . . ? C18_2 C47_2 C46_2 117.8(9) . . ? C18_2 C47_2 C48_2 118.2(9) . . ? C46_2 C47_2 C48_2 123.9(9) . . ? C49_2 C48_2 C72_2 118.5(9) . . ? C49_2 C48_2 C47_2 122.5(9) . . ? C72_2 C48_2 C47_2 118.8(9) . . ? C50_2 C49_2 C48_2 121.8(9) . . ? C51_2 C50_2 C49_2 118.3(9) . . ? C51_2 C50_2 C77_2 120.7(9) . . ? C49_2 C50_2 C77_2 120.9(9) . . ? C50_2 C51_2 C52_2 123.3(9) . . ? C51_2 C52_2 C72_2 117.8(9) . . ? C51_2 C52_2 C53_2 123.2(9) . . ? C72_2 C52_2 C53_2 118.7(9) . . ? C12_2 C53_2 C52_2 119.9(9) . . ? C12_2 C53_2 C54_2 115.5(9) . . ? C52_2 C53_2 C54_2 124.5(9) . . ? C67_2 C54_2 C55_2 119.4(9) . . ? C67_2 C54_2 C53_2 120.3(10) . . ? C55_2 C54_2 C53_2 119.6(9) . . ? C56_2 C55_2 C54_2 119.4(10) . . ? C55_2 C56_2 C57_2 121.4(10) . . ? C56_2 C57_2 C66_2 120.3(9) . . ? C56_2 C57_2 C58_2 119.3(10) . . ? C66_2 C57_2 C58_2 120.5(10) . . ? C59_2 C58_2 C57_2 120.2(11) . . ? C58_2 C59_2 C60_2 121.3(10) . . ? C61_2 C60_2 C65_2 119.7(10) . . ? C61_2 C60_2 C59_2 121.6(10) . . ? C65_2 C60_2 C59_2 118.4(10) . . ? C62_2 C61_2 C60_2 122.3(10) . . ? C61_2 C62_2 C63_2 119.5(11) . . ? C64_2 C63_2 C62_2 119.4(11) . . ? C63_2 C64_2 C65_2 123.7(10) . . ? C64_2 C65_2 C60_2 114.9(9) . . ? C64_2 C65_2 C66_2 125.2(9) . . ? C60_2 C65_2 C66_2 119.7(10) . . ? C57_2 C66_2 C67_2 118.2(9) . . ? C57_2 C66_2 C65_2 117.9(9) . . ? C67_2 C66_2 C65_2 123.9(10) . . ? C54_2 C67_2 C66_2 119.1(10) . . ? C54_2 C67_2 C68_2 117.2(9) . . ? C66_2 C67_2 C68_2 123.7(9) . . ? C69_2 C68_2 C11_2 119.8(10) . . ? C69_2 C68_2 C67_2 125.1(9) . . ? C11_2 C68_2 C67_2 115.1(9) . . ? C68_2 C69_2 C8_2 119.3(9) . . ? C68_2 C69_2 C70_2 124.9(10) . . ? C8_2 C69_2 C70_2 115.8(9) . . ? C5_2 C70_2 C1_2 119.4(9) . . ? C5_2 C70_2 C69_2 119.0(10) . . ? C1_2 C70_2 C69_2 121.3(9) . . ? C13_2 C71_2 C72_2 121.5(9) . . ? C13_2 C71_2 C17_2 119.6(9) . . ? C72_2 C71_2 C17_2 119.0(9) . . ? C71_2 C72_2 C52_2 119.7(9) . . ? C71_2 C72_2 C48_2 120.4(9) . . ? C52_2 C72_2 C48_2 119.9(9) . . ? C75_2 C73_2 C15_2 110.1(10) . . ? C75_2 C73_2 C76_2 110.6(11) . . ? C15_2 C73_2 C76_2 107.8(10) . . ? C75_2 C73_2 C74_2 107.8(11) . . ? C15_2 C73_2 C74_2 113.2(9) . . ? C76_2 C73_2 C74_2 107.3(11) . . ? C50_2 C77_2 C78_2 113.7(9) . . ? C50_2 C77_2 C80_2 111.6(9) . . ? C78_2 C77_2 C80_2 105.5(9) . . ? C50_2 C77_2 C79_2 109.6(9) . . ? C78_2 C77_2 C79_2 107.4(10) . . ? C80_2 C77_2 C79_2 108.9(10) . . ? Cl2_3 C1_3 Cl1_3 110.8 . . ? Cl2_13 C1_13 Cl1_13 110.8 . . ? Cl2_4 C1_4 Cl1_4 110.8 . . ? Cl2_5 C1_5 Cl1_5 110.8 . . ? Cl2_6 C1_6 Cl1_6 110.8 . . ? Cl2_7 C1_7 Cl1_7 110.8 . . ? Cl2_17 C1_17 Cl1_17 110.8 . . ? Cl2_8 C1_8 Cl1_8 110.8 . . ? 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 C1_1 C2_1 1.365(14) . ? C1_1 C70_1 1.410(14) . ? C2_1 C3_1 1.380(17) . ? C3_1 C4_1 1.380(16) . ? C4_1 C5_1 1.420(15) . ? C5_1 C70_1 1.420(15) . ? C5_1 C6_1 1.456(15) . ? C6_1 C7_1 1.318(15) . ? C7_1 C8_1 1.427(15) . ? C8_1 C69_1 1.409(14) . ? C8_1 C9_1 1.436(15) . ? C9_1 C10_1 1.308(15) . ? C10_1 C11_1 1.436(14) . ? C11_1 C68_1 1.412(14) . ? C11_1 C12_1 1.442(15) . ? C12_1 C53_1 1.424(14) . ? C12_1 C13_1 1.468(14) . ? C13_1 C14_1 1.388(13) . ? C13_1 C71_1 1.419(14) . ? C14_1 C15_1 1.380(14) . ? C15_1 C16_1 1.383(14) . ? C15_1 C73_1 1.546(14) . ? C16_1 C17_1 1.380(14) . ? C17_1 C71_1 1.453(14) . ? C17_1 C18_1 1.454(14) . ? C18_1 C47_1 1.428(14) . ? C18_1 C19_1 1.444(14) . ? C19_1 C20_1 1.418(14) . ? C19_1 C32_1 1.431(14) . ? C20_1 C21_1 1.355(15) . ? C21_1 C22_1 1.403(15) . ? C22_1 C31_1 1.383(14) . ? C22_1 C23_1 1.426(15) . ? C23_1 C24_1 1.338(15) . ? C24_1 C25_1 1.471(16) . ? C25_1 C26_1 1.400(16) . ? C25_1 C30_1 1.407(15) . ? C26_1 C27_1 1.330(16) . ? C27_1 C28_1 1.414(17) . ? C28_1 C29_1 1.359(15) . ? C29_1 C30_1 1.414(15) . ? C30_1 C31_1 1.473(14) . ? C31_1 C32_1 1.449(14) . ? C32_1 C33_1 1.460(14) . ? C33_1 C46_1 1.401(14) . ? C33_1 C34_1 1.440(15) . ? C34_1 C43_1 1.408(14) . ? C34_1 C35_1 1.462(15) . ? C35_1 C40_1 1.378(16) . ? C35_1 C36_1 1.448(15) . ? C36_1 C37_1 1.388(16) . ? C37_1 C38_1 1.420(19) . ? C38_1 C39_1 1.340(18) . ? C39_1 C40_1 1.420(16) . ? C40_1 C41_1 1.427(15) . ? C41_1 C42_1 1.381(16) . ? C42_1 C43_1 1.423(16) . ? C43_1 C44_1 1.408(15) . ? C44_1 C45_1 1.347(15) . ? C45_1 C46_1 1.407(14) . ? C46_1 C47_1 1.461(15) . ? C47_1 C48_1 1.452(14) . ? C48_1 C72_1 1.406(14) . ? C48_1 C49_1 1.412(14) . ? C49_1 C50_1 1.378(15) . ? C50_1 C51_1 1.408(15) . ? C50_1 C77_1 1.566(14) . ? C51_1 C52_1 1.370(14) . ? C52_1 C53_1 1.429(14) . ? C52_1 C72_1 1.441(15) . ? C53_1 C54_1 1.472(14) . ? C54_1 C67_1 1.416(14) . ? C54_1 C55_1 1.446(14) . ? C55_1 C56_1 1.333(16) . ? C56_1 C57_1 1.413(15) . ? C57_1 C58_1 1.418(15) . ? C57_1 C66_1 1.446(15) . ? C58_1 C59_1 1.321(15) . ? C59_1 C60_1 1.441(16) . ? C60_1 C61_1 1.388(15) . ? C60_1 C65_1 1.441(15) . ? C61_1 C62_1 1.385(17) . ? C62_1 C63_1 1.369(18) . ? C63_1 C64_1 1.387(15) . ? C64_1 C65_1 1.387(15) . ? C65_1 C66_1 1.440(15) . ? C66_1 C67_1 1.446(15) . ? C67_1 C68_1 1.440(14) . ? C68_1 C69_1 1.436(14) . ? C69_1 C70_1 1.471(13) . ? C71_1 C72_1 1.424(14) . ? C73_1 C76_1 1.505(17) . ? C73_1 C74_1 1.508(15) . ? C73_1 C75_1 1.546(14) . ? C77_1 C79_1 1.508(17) . ? C77_1 C78_1 1.514(16) . ? C77_1 C80_1 1.517(16) . ? C1_2 C2_2 1.367(14) . ? C1_2 C70_2 1.437(16) . ? C2_2 C3_2 1.405(16) . ? C3_2 C4_2 1.349(18) . ? C4_2 C5_2 1.447(15) . ? C5_2 C70_2 1.391(14) . ? C5_2 C6_2 1.411(15) . ? C6_2 C7_2 1.353(15) . ? C7_2 C8_2 1.421(15) . ? C8_2 C9_2 1.420(15) . ? C8_2 C69_2 1.426(15) . ? C9_2 C10_2 1.385(15) . ? C10_2 C11_2 1.431(15) . ? C11_2 C12_2 1.416(14) . ? C11_2 C68_2 1.438(14) . ? C12_2 C53_2 1.398(14) . ? C12_2 C13_2 1.503(14) . ? C13_2 C14_2 1.383(14) . ? C13_2 C71_2 1.389(14) . ? C14_2 C15_2 1.428(14) . ? C15_2 C16_2 1.379(14) . ? C15_2 C73_2 1.502(15) . ? C16_2 C17_2 1.419(14) . ? C17_2 C18_2 1.441(14) . ? C17_2 C71_2 1.448(14) . ? C18_2 C47_2 1.394(15) . ? C18_2 C19_2 1.456(14) . ? C19_2 C32_2 1.406(13) . ? C19_2 C20_2 1.418(14) . ? C20_2 C21_2 1.357(14) . ? C21_2 C22_2 1.423(14) . ? C22_2 C31_2 1.405(14) . ? C22_2 C23_2 1.459(13) . ? C23_2 C24_2 1.336(16) . ? C24_2 C25_2 1.423(16) . ? C25_2 C26_2 1.408(16) . ? C25_2 C30_2 1.458(13) . ? C26_2 C27_2 1.363(16) . ? C27_2 C28_2 1.413(14) . ? C28_2 C29_2 1.363(14) . ? C29_2 C30_2 1.381(14) . ? C30_2 C31_2 1.437(14) . ? C31_2 C32_2 1.468(13) . ? C32_2 C33_2 1.464(13) . ? C33_2 C46_2 1.411(13) . ? C33_2 C34_2 1.435(14) . ? C34_2 C43_2 1.392(14) . ? C34_2 C35_2 1.492(14) . ? C35_2 C40_2 1.392(15) . ? C35_2 C36_2 1.437(16) . ? C36_2 C37_2 1.367(15) . ? C37_2 C38_2 1.380(19) . ? C38_2 C39_2 1.36(2) . ? C39_2 C40_2 1.434(16) . ? C40_2 C41_2 1.425(17) . ? C41_2 C42_2 1.375(15) . ? C42_2 C43_2 1.430(14) . ? C43_2 C44_2 1.439(14) . ? C44_2 C45_2 1.334(14) . ? C45_2 C46_2 1.436(14) . ? C46_2 C47_2 1.442(14) . ? C47_2 C48_2 1.482(14) . ? C48_2 C49_2 1.406(14) . ? C48_2 C72_2 1.431(14) . ? C49_2 C50_2 1.397(14) . ? C50_2 C51_2 1.378(14) . ? C50_2 C77_2 1.526(14) . ? C51_2 C52_2 1.404(14) . ? C52_2 C72_2 1.423(14) . ? C52_2 C53_2 1.441(13) . ? C53_2 C54_2 1.470(14) . ? C54_2 C67_2 1.395(14) . ? C54_2 C55_2 1.425(15) . ? C55_2 C56_2 1.371(14) . ? C56_2 C57_2 1.385(15) . ? C57_2 C66_2 1.393(15) . ? C57_2 C58_2 1.442(15) . ? C58_2 C59_2 1.369(15) . ? C59_2 C60_2 1.432(16) . ? C60_2 C61_2 1.383(16) . ? C60_2 C65_2 1.429(14) . ? C61_2 C62_2 1.342(18) . ? C62_2 C63_2 1.387(16) . ? C63_2 C64_2 1.349(15) . ? C64_2 C65_2 1.405(15) . ? C65_2 C66_2 1.461(14) . ? C66_2 C67_2 1.445(14) . ? C67_2 C68_2 1.453(15) . ? C68_2 C69_2 1.417(14) . ? C69_2 C70_2 1.470(14) . ? C71_2 C72_2 1.421(14) . ? C73_2 C75_2 1.499(17) . ? C73_2 C76_2 1.522(19) . ? C73_2 C74_2 1.540(16) . ? C77_2 C78_2 1.533(15) . ? C77_2 C80_2 1.533(14) . ? C77_2 C79_2 1.536(18) . ? Cl1_3 C1_3 1.7772 . ? Cl2_3 C1_3 1.7653 . ? Cl1_13 C1_13 1.7772 . ? Cl2_13 C1_13 1.7652 . ? Cl1_4 C1_4 1.7772 . ? Cl2_4 C1_4 1.7653 . ? Cl1_5 C1_5 1.7772 . ? Cl2_5 C1_5 1.7652 . ? Cl1_6 C1_6 1.7772 . ? Cl2_6 C1_6 1.7653 . ? Cl1_7 C1_7 1.7772 . ? Cl2_7 C1_7 1.7653 . ? Cl1_17 C1_17 1.7772 . ? Cl2_17 C1_17 1.7653 . ? Cl1_8 C1_8 1.7772 . ? Cl2_8 C1_8 1.7653 . ?