#------------------------------------------------------------------------------ #$Date: 2022-03-18 12:32:04 +0200 (Fri, 18 Mar 2022) $ #$Revision: 273808 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/56/43/1564355.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_1564355 loop_ _publ_author_name 'Lai, Zhenzhen' 'Li, Aimin' 'Peng, Sangshan' 'Sessler, Jonathan L.' 'He, Qing' _publ_section_title ; Trimacrocyclic hexasubstituted benzene linked by labile octahedral [X(CHCl3)6]-- clusters ; _journal_name_full 'Chemical Science' _journal_paper_doi 10.1039/D1SC03713G _journal_year 2021 _chemical_formula_moiety 'C66 H72 O18' _chemical_formula_sum 'C66 H72 O18' _chemical_formula_weight 1153.23 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens geom _audit_creation_date 2021-03-06 _audit_creation_method ; Olex2 1.3 (compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6257) ; _audit_update_record ; 2021-03-06 deposited with the CCDC. 2021-08-11 downloaded from the CCDC. ; _cell_angle_alpha 98.113(10) _cell_angle_beta 91.340(9) _cell_angle_gamma 108.395(10) _cell_formula_units_Z 4 _cell_length_a 16.250(8) _cell_length_b 18.296(7) _cell_length_c 25.707(12) _cell_measurement_reflns_used 459 _cell_measurement_temperature 150.15 _cell_measurement_theta_max 15.81 _cell_measurement_theta_min 2.24 _cell_volume 7161(6) _computing_cell_refinement 'SAINT V8.38A (Bruker, 2018)' _computing_data_reduction 'SAINT V8.38A (Bruker, 2018)' _computing_molecular_graphics 'Olex2 1.3 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.3 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2018/3 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _diffrn_ambient_temperature 150.15 _diffrn_measured_fraction_theta_full 0.992 _diffrn_measured_fraction_theta_max 0.990 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0949 _diffrn_reflns_av_unetI/netI 0.1453 _diffrn_reflns_Laue_measured_fraction_full 0.992 _diffrn_reflns_Laue_measured_fraction_max 0.990 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_k_min -24 _diffrn_reflns_limit_l_max 34 _diffrn_reflns_limit_l_min -33 _diffrn_reflns_number 78130 _diffrn_reflns_point_group_measured_fraction_full 0.992 _diffrn_reflns_point_group_measured_fraction_max 0.990 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 28.370 _diffrn_reflns_theta_min 2.141 _diffrn_source_current 1.4 _diffrn_source_power 0.07 _diffrn_source_voltage 50.0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.078 _exptl_absorpt_correction_T_max 0.7457 _exptl_absorpt_correction_T_min 0.1942 _exptl_absorpt_correction_type none _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1946 before and 0.0977 after correction. The Ratio of minimum to maximum transmission is 0.2604. The \l/2 correction factor is Not present. ; _exptl_crystal_colour colourless _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.070 _exptl_crystal_description block _exptl_crystal_F_000 2448 _exptl_crystal_size_max 0.438 _exptl_crystal_size_mid 0.188 _exptl_crystal_size_min 0.139 _refine_diff_density_max 1.403 _refine_diff_density_min -0.674 _refine_diff_density_rms 0.083 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.081 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 1513 _refine_ls_number_reflns 35530 _refine_ls_number_restraints 159 _refine_ls_restrained_S_all 1.089 _refine_ls_R_factor_all 0.1685 _refine_ls_R_factor_gt 0.1093 _refine_ls_shift/su_max 0.003 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.1789P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.3100 _refine_ls_wR_factor_ref 0.3558 _reflns_Friedel_coverage 0.000 _reflns_number_gt 17730 _reflns_number_total 35530 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d1sc03713g2.cif _cod_data_source_block receptor-1 _cod_depositor_comments ; 2022-03-18 Z value and formula fixed to values more according to usual chemical conventions. miguel ; _cod_original_formula_sum 'C132 H144 O36' _cod_original_formula_weight 2306.46 _cod_original_formula_moiety '2(C66 H72 O18)' _cod_original_formula_units_Z 2 _cod_original_cell_volume 7161(5) _cod_database_code 1564355 _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_max 0.989 _shelx_estimated_absorpt_t_min 0.967 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups 2. Uiso/Uaniso restraints and constraints Uanis(C92) \\sim Ueq, Uanis(C93) \\sim Ueq, Uanis(C94) \\sim Ueq, Uanis(C95) \\sim Ueq, Uanis(C96) \\sim Ueq, Uanis(C91) \\sim Ueq, Uanis(O26) \\sim Ueq, Uanis(C97) \\sim Ueq, Uanis(C98) \\sim Ueq, Uanis(O27) \\sim Ueq, Uanis(C99) \\sim Ueq, Uanis(C100) \\sim Ueq, Uanis(O28) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002 Uanis(C126) \\sim Ueq, Uanis(C127) \\sim Ueq, Uanis(C128) \\sim Ueq, Uanis(C129) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002 3. Rigid body (RIGU) restrains O26, O27, C92, C93, C94, C95, C96, C97, C98, C99, C100 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002 4.a Secondary CH2 refined with riding coordinates: C2(H2A,H2B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C21(H21A,H21B), C24(H24A,H24B), C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B), C36(H36A, H36B), C43(H43A,H43B), C46(H46A,H46B), C53(H53A,H53B), C54(H54A,H54B), C55(H55A,H55B), C56(H56A,H56B), C57(H57A,H57B), C58(H58A,H58B), C65(H65A,H65B), C68(H68A,H68B), C75(H75A,H75B), C76(H76A,H76B), C77(H77A,H77B), C78(H78A, H78B), C79(H79A,H79B), C80(H80A,H80B), C87(H87A,H87B), C90(H90A,H90B), C97(H97A,H97B), C98(H98A,H98B), C99(H99A,H99B), C100(H10C,H10D), C101(H10E, H10F), C102(H10G,H10H), C109(H10I,H10J), C112(H11C,H11D), C119(H11E,H11F), C120(H12C,H12D), C121(H12E,H12F), C122(H12G,H12H), C123(H12I,H12J), C124(H12K, H12L), C131(H13C,H13D) 4.b Aromatic/amide H refined with riding coordinates: C4(H4), C5(H5), C6(H6), C7(H7), C16(H16), C17(H17), C18(H18), C19(H19), C26(H26), C27(H27), C28(H28), C29(H29), C38(H38), C39(H39), C40(H40), C41(H41), C48(H48), C49(H49), C50(H50), C51(H51), C60(H60), C61(H61), C62(H62), C63(H63), C70(H70), C71(H71), C72(H72), C73(H73), C82(H82), C83(H83), C84(H84), C85(H85), C92(H92), C93(H93), C94(H94), C95(H95), C104(H104), C105(H105), C106(H106), C107(H107), C114(H114), C115(H115), C116(H116), C117(H117), C126(H126), C127(H127), C128(H128), C129(H129) ; _smtbx_masks_void_probe_radius 1.2 _smtbx_masks_void_truncation_radius 1.2 _shelx_res_file ; TITL P-1_a.res in P-1 p-1_a.res created by SHELXL-2018/3 at 16:09:32 on 06-Mar-2021 REM Old TITL P-1 in P-1 REM SHELXT solution in P-1 REM R1 0.274, Rweak 0.027, Alpha 0.072, Orientation as input REM Formula found by SHELXT: C138 O41 CELL 0.71073 16.2502 18.2964 25.707 98.113 91.34 108.395 ZERR 2 0.0076 0.0065 0.0116 0.01 0.009 0.01 LATT 1 SFAC C H O UNIT 264 288 72 ISOR 0.001 0.002 C92 C93 C94 C95 C96 C91 O26 C97 C98 O27 C99 C100 O28 RIGU 0.001 0.002 O26 O27 C92 > C100 ISOR 0.001 0.002 C126 C127 C128 C129 L.S. 8 PLAN 10 SIZE 0.139 0.188 0.438 TEMP -123 CONF BOND $H LIST 6 MORE -1 ABIN fmap 2 acta OMIT 1 -3 4 OMIT 5 3 3 OMIT 2 2 1 OMIT 1 -4 2 OMIT -2 2 0 OMIT -1 -4 2 OMIT -2 -5 4 OMIT -3 6 2 OMIT 5 -2 2 OMIT 0 -2 6 OMIT 0 5 0 OMIT -3 2 9 OMIT -3 -2 1 OMIT -3 -5 3 OMIT -2 -3 5 OMIT -4 4 0 OMIT 3 -1 6 OMIT 5 -6 3 OMIT 7 1 5 OMIT -1 -5 4 OMIT -2 5 4 OMIT 2 -8 6 OMIT -1 4 2 OMIT 6 -3 3 OMIT -5 -2 8 OMIT 3 -5 3 OMIT 2 -2 4 OMIT -1 -1 4 OMIT -3 -3 5 OMIT 2 3 4 OMIT 3 7 2 OMIT 0 -5 10 OMIT 6 -5 4 OMIT -4 -1 1 OMIT -1 -2 8 OMIT -3 -1 1 OMIT -2 2 10 OMIT 3 2 6 OMIT 2 0 0 OMIT 6 -2 2 OMIT -2 7 7 OMIT -5 -4 7 OMIT 0 6 0 OMIT -7 -4 10 OMIT -5 -1 1 OMIT 0 -1 7 OMIT -4 0 8 OMIT 0 -4 7 OMIT 3 -3 3 OMIT 8 -4 6 REM REM REM WGHT 0.178900 FVAR 0.18451 O1 3 0.747029 -0.144272 0.792325 11.00000 0.03765 0.02532 = 0.04960 0.00622 0.00287 0.01130 O2 3 0.846723 -0.079158 0.885018 11.00000 0.04927 0.04125 = 0.03852 -0.00089 -0.00034 0.01493 O3 3 0.877508 0.085516 0.894329 11.00000 0.06526 0.04388 = 0.07549 0.00989 0.03345 0.01809 O4 3 0.899441 0.232613 0.852656 11.00000 0.05444 0.03609 = 0.07281 0.00017 -0.00352 -0.00096 O5 3 0.898079 0.175699 0.739944 11.00000 0.04424 0.03130 = 0.06349 0.00293 0.00651 0.00120 O6 3 0.796980 0.038171 0.703709 11.00000 0.03925 0.02680 = 0.04814 0.00325 0.01235 0.00081 O7 3 0.571237 -0.100418 0.606330 11.00000 0.05372 0.02080 = 0.02979 -0.00024 0.00524 0.01693 O8 3 0.676058 -0.001940 0.547796 11.00000 0.05058 0.03657 = 0.03677 0.00812 0.01084 0.01498 O9 3 0.713521 0.150448 0.602879 11.00000 0.06534 0.04396 = 0.04897 -0.00320 -0.00335 0.02360 O10 3 0.651223 0.263511 0.665070 11.00000 0.07586 0.03901 = 0.06175 0.01920 0.01642 0.02835 O11 3 0.473194 0.167670 0.682150 11.00000 0.06901 0.02540 = 0.03994 0.00633 0.01033 0.02408 O12 3 0.436208 0.027880 0.699639 11.00000 0.04881 0.02346 = 0.03637 0.00229 -0.00039 0.01964 O13 3 0.372833 -0.145878 0.798681 11.00000 0.04435 0.02662 = 0.03858 0.00436 0.01023 0.00970 O14 3 0.281547 -0.042928 0.815052 11.00000 0.05225 0.04023 = 0.04772 0.01017 0.00729 0.02601 O15 3 0.408867 0.103635 0.843850 11.00000 0.05641 0.04301 = 0.04408 0.01388 0.00053 0.02397 O16 3 0.563872 0.215290 0.902395 11.00000 0.07242 0.03770 = 0.04012 -0.00284 0.00305 0.02759 O17 3 0.627047 0.102409 0.945914 11.00000 0.05733 0.03082 = 0.03010 -0.00368 0.00567 0.01905 O18 3 0.615420 -0.025071 0.888515 11.00000 0.05433 0.02542 = 0.02707 0.00186 0.00804 0.01630 O19 3 0.552939 0.564483 0.703918 11.00000 0.04328 0.02117 = 0.03712 0.00641 0.01395 0.01263 O20 3 0.514409 0.682815 0.685825 11.00000 0.04569 0.02107 = 0.04371 0.00546 0.01003 0.01425 O21 3 0.337734 0.674839 0.651025 11.00000 0.05921 0.03496 = 0.07890 0.01699 -0.00291 0.01010 O22 3 0.283451 0.528426 0.581390 11.00000 0.05952 0.04536 = 0.05735 -0.00148 0.01562 0.02016 O23 3 0.326976 0.403304 0.528610 11.00000 0.05608 0.03635 = 0.03591 0.00607 0.00259 0.01978 O24 3 0.424022 0.357904 0.596833 11.00000 0.05734 0.02129 = 0.03469 0.00220 0.00985 0.01400 O25 3 0.196055 0.362792 0.670535 11.00000 0.04360 0.06938 = 0.08828 0.03922 -0.00265 0.02197 O26 3 0.085722 0.428566 0.699778 11.00000 0.10358 0.10441 = 0.10887 0.02254 0.00829 0.03708 O27 3 0.079247 0.481234 0.810737 11.00000 0.12867 0.13002 = 0.13544 0.02051 0.01195 0.04615 O28 3 0.121378 0.362372 0.857491 11.00000 0.08801 0.08796 = 0.09366 0.01202 0.00640 0.03052 O29 3 0.157193 0.220060 0.851234 11.00000 0.04738 0.05572 = 0.04667 0.00554 0.01701 0.01774 O30 3 0.249350 0.207453 0.764622 11.00000 0.03248 0.02766 = 0.04787 0.00889 0.01039 0.01098 O31 3 0.376744 0.402978 0.874903 11.00000 0.06979 0.03294 = 0.02954 0.00328 0.00982 0.02621 O32 3 0.367402 0.522760 0.933694 11.00000 0.09985 0.03918 = 0.03122 0.00211 0.01162 0.03511 O33 3 0.427902 0.674103 0.898010 11.00000 0.09794 0.03394 = 0.04002 -0.00626 0.01088 0.02844 O34 3 0.582077 0.653391 0.850343 11.00000 0.08301 0.03634 = 0.04985 0.01620 0.00347 0.01333 O35 3 0.706317 0.578745 0.829622 11.00000 0.06385 0.03039 = 0.06826 0.00961 -0.02046 0.00086 O36 3 0.615606 0.423393 0.804820 11.00000 0.04391 0.03014 = 0.05420 0.00471 -0.00416 0.01240 C1 1 0.667520 -0.064024 0.767477 11.00000 0.04063 0.01765 = 0.03361 0.00054 0.00191 0.01177 C2 1 0.753026 -0.064394 0.790471 11.00000 0.03877 0.02068 = 0.04800 0.00045 0.00136 0.00617 AFIX 23 H2A 2 0.800277 -0.040674 0.768379 11.00000 -1.20000 H2B 2 0.765963 -0.033838 0.826383 11.00000 -1.20000 AFIX 0 C3 1 0.824648 -0.157240 0.802070 11.00000 0.03972 0.03194 = 0.04193 0.00388 0.00673 0.01204 C4 1 0.848362 -0.206957 0.764405 11.00000 0.05622 0.04662 = 0.05375 -0.00723 0.00294 0.02492 AFIX 43 H4 2 0.813607 -0.227726 0.732204 11.00000 -1.20000 AFIX 0 C5 1 0.922128 -0.226749 0.773129 11.00000 0.05989 0.07379 = 0.07747 -0.01425 0.00299 0.04088 AFIX 43 H5 2 0.936945 -0.262571 0.747645 11.00000 -1.20000 AFIX 0 C6 1 0.974741 -0.193938 0.819483 11.00000 0.06426 0.08765 = 0.07633 -0.00762 -0.00230 0.04562 AFIX 43 H6 2 1.027030 -0.205448 0.825041 11.00000 -1.20000 AFIX 0 C7 1 0.950832 -0.144830 0.857203 11.00000 0.04917 0.05480 = 0.05781 0.00505 -0.00520 0.02439 AFIX 43 H7 2 0.985935 -0.123870 0.889264 11.00000 -1.20000 AFIX 0 C8 1 0.876726 -0.125673 0.849094 11.00000 0.04418 0.03578 = 0.04552 0.00324 0.00289 0.01827 C9 1 0.909947 -0.020894 0.922719 11.00000 0.06502 0.04623 = 0.04914 -0.01011 -0.00859 0.00753 AFIX 23 H9A 2 0.966264 -0.001496 0.906978 11.00000 -1.20000 H9B 2 0.919318 -0.043066 0.954459 11.00000 -1.20000 AFIX 0 C10 1 0.871962 0.044216 0.936713 11.00000 0.07519 0.04938 = 0.05830 -0.01234 0.00582 0.00585 AFIX 23 H10A 2 0.810422 0.022314 0.944519 11.00000 -1.20000 H10B 2 0.904384 0.079720 0.968466 11.00000 -1.20000 AFIX 0 C11 1 0.815426 0.125284 0.893206 11.00000 0.04728 0.04763 = 0.07069 -0.00746 0.01956 0.01194 AFIX 23 H11A 2 0.825152 0.164791 0.925259 11.00000 -1.20000 H11B 2 0.756083 0.087770 0.892653 11.00000 -1.20000 AFIX 0 C12 1 0.823595 0.164121 0.845429 11.00000 0.04604 0.04629 = 0.07545 -0.00181 0.00239 0.00094 AFIX 23 H12A 2 0.828396 0.127526 0.814281 11.00000 -1.20000 H12B 2 0.771077 0.178942 0.839129 11.00000 -1.20000 AFIX 0 C13 1 0.909189 0.276512 0.810179 11.00000 0.06538 0.02922 = 0.08388 0.00099 -0.00055 0.00991 AFIX 23 H13A 2 0.941574 0.331847 0.823847 11.00000 -1.20000 H13B 2 0.850872 0.273814 0.796147 11.00000 -1.20000 AFIX 0 C14 1 0.955239 0.248902 0.766755 11.00000 0.05265 0.02981 = 0.07670 0.00939 -0.00572 -0.00201 AFIX 23 H14A 2 0.971050 0.287279 0.742100 11.00000 -1.20000 H14B 2 1.009207 0.242297 0.780888 11.00000 -1.20000 AFIX 0 C15 1 0.929525 0.137148 0.699319 11.00000 0.03499 0.03761 = 0.06889 0.02233 0.00907 0.00799 C16 1 1.005544 0.166078 0.676323 11.00000 0.04358 0.04423 = 0.07461 0.02282 0.00996 0.00874 AFIX 43 H16 2 1.042567 0.217722 0.688594 11.00000 -1.20000 AFIX 0 C17 1 1.028843 0.121484 0.635864 11.00000 0.05154 0.06521 = 0.08693 0.02673 0.02923 0.01796 AFIX 43 H17 2 1.081910 0.142305 0.620226 11.00000 -1.20000 AFIX 0 C18 1 0.975658 0.046171 0.617500 11.00000 0.06089 0.06011 = 0.07362 0.02019 0.02785 0.02442 AFIX 43 H18 2 0.993085 0.015241 0.589856 11.00000 -1.20000 AFIX 0 C19 1 0.897758 0.015744 0.638959 11.00000 0.04373 0.04743 = 0.06139 0.01889 0.01419 0.02114 AFIX 43 H19 2 0.861197 -0.035757 0.625811 11.00000 -1.20000 AFIX 0 C20 1 0.872872 0.059881 0.679412 11.00000 0.03858 0.04061 = 0.04982 0.01753 0.00959 0.01213 C21 1 0.735802 -0.037252 0.682801 11.00000 0.04231 0.02860 = 0.04071 -0.00469 0.00954 0.00718 AFIX 23 H21A 2 0.762465 -0.078624 0.684774 11.00000 -1.20000 H21B 2 0.717649 -0.038880 0.645509 11.00000 -1.20000 AFIX 0 C22 1 0.658322 -0.049237 0.716019 11.00000 0.03624 0.01629 = 0.03541 -0.00284 0.00639 0.00776 C23 1 0.579957 -0.044340 0.696663 11.00000 0.04375 0.01468 = 0.02846 0.00073 0.00591 0.01076 C24 1 0.570152 -0.030551 0.640191 11.00000 0.04909 0.02364 = 0.02937 -0.00033 0.00874 0.01677 AFIX 23 H24A 2 0.514698 -0.020460 0.633761 11.00000 -1.20000 H24B 2 0.618627 0.015002 0.633316 11.00000 -1.20000 AFIX 0 C25 1 0.545604 -0.102099 0.553662 11.00000 0.05488 0.02806 = 0.02723 -0.00083 0.00387 0.02544 C26 1 0.469124 -0.157056 0.531850 11.00000 0.06339 0.02442 = 0.04010 0.00095 0.00368 0.01653 AFIX 43 H26 2 0.433763 -0.191819 0.552715 11.00000 -1.20000 AFIX 0 C27 1 0.443632 -0.161615 0.479049 11.00000 0.06977 0.03505 = 0.04036 -0.00559 -0.00433 0.02629 AFIX 43 H27 2 0.392085 -0.200909 0.463426 11.00000 -1.20000 AFIX 0 C28 1 0.492776 -0.109609 0.449867 11.00000 0.07250 0.04470 = 0.03358 -0.00096 0.00023 0.03783 AFIX 43 H28 2 0.473301 -0.110892 0.414514 11.00000 -1.20000 AFIX 0 C29 1 0.570726 -0.054913 0.471056 11.00000 0.05922 0.04064 = 0.03048 0.00205 0.01143 0.03061 AFIX 43 H29 2 0.605591 -0.020171 0.449991 11.00000 -1.20000 AFIX 0 C30 1 0.597764 -0.051171 0.523659 11.00000 0.04702 0.03304 = 0.03469 0.00165 0.01054 0.02560 C31 1 0.719402 0.066856 0.525578 11.00000 0.05601 0.03675 = 0.04908 0.01339 0.01700 0.01325 AFIX 23 H31A 2 0.676233 0.085550 0.508548 11.00000 -1.20000 H31B 2 0.758085 0.055237 0.498724 11.00000 -1.20000 AFIX 0 C32 1 0.771357 0.127587 0.569643 11.00000 0.05459 0.04005 = 0.05842 0.01275 0.00956 0.01343 AFIX 23 H32A 2 0.808729 0.106143 0.589652 11.00000 -1.20000 H32B 2 0.809176 0.173122 0.555369 11.00000 -1.20000 AFIX 0 C33 1 0.749748 0.192151 0.652731 11.00000 0.08117 0.05560 = 0.07717 -0.02194 -0.03331 0.03538 AFIX 23 H33A 2 0.793981 0.242070 0.648495 11.00000 -1.20000 H33B 2 0.778969 0.161612 0.670662 11.00000 -1.20000 AFIX 0 C34 1 0.680572 0.208311 0.685968 11.00000 0.09977 0.05040 = 0.05086 -0.00405 -0.00132 0.03959 AFIX 23 H34A 2 0.631569 0.159561 0.685792 11.00000 -1.20000 H34B 2 0.704641 0.228793 0.722803 11.00000 -1.20000 AFIX 0 C35 1 0.589423 0.287192 0.695988 11.00000 0.08788 0.02725 = 0.06817 -0.00319 0.01962 0.01766 AFIX 23 H35A 2 0.602541 0.344240 0.698254 11.00000 -1.20000 H35B 2 0.595173 0.275801 0.732167 11.00000 -1.20000 AFIX 0 C36 1 0.498166 0.247049 0.673636 11.00000 0.09258 0.02791 = 0.06688 0.01477 0.02752 0.03542 AFIX 23 H36A 2 0.458958 0.273175 0.691054 11.00000 -1.20000 H36B 2 0.493997 0.249279 0.635444 11.00000 -1.20000 AFIX 0 C37 1 0.394395 0.119720 0.660825 11.00000 0.05961 0.04015 = 0.03110 0.00857 0.01512 0.03342 C38 1 0.335220 0.140360 0.631283 11.00000 0.07513 0.05805 = 0.04069 0.01652 0.01479 0.04862 AFIX 43 H38 2 0.347666 0.193036 0.626067 11.00000 -1.20000 AFIX 0 C39 1 0.257897 0.084898 0.609205 11.00000 0.05598 0.09351 = 0.03803 0.01278 0.01073 0.05300 AFIX 43 H39 2 0.218946 0.099299 0.587809 11.00000 -1.20000 AFIX 0 C40 1 0.237762 0.009294 0.618296 11.00000 0.04491 0.07541 = 0.04245 0.00752 0.00984 0.03222 AFIX 43 H40 2 0.184308 -0.028202 0.603659 11.00000 -1.20000 AFIX 0 C41 1 0.295186 -0.012995 0.648882 11.00000 0.04784 0.04444 = 0.03960 0.00122 0.00455 0.02167 AFIX 43 H41 2 0.280946 -0.065281 0.655295 11.00000 -1.20000 AFIX 0 C42 1 0.372942 0.041970 0.669684 11.00000 0.04790 0.03652 = 0.02928 0.00435 0.01010 0.02869 C43 1 0.424450 -0.051204 0.705446 11.00000 0.04246 0.02207 = 0.03569 0.00209 0.00417 0.01568 AFIX 23 H43A 2 0.407681 -0.085213 0.670796 11.00000 -1.20000 H43B 2 0.377752 -0.069278 0.729250 11.00000 -1.20000 AFIX 0 C44 1 0.508649 -0.055002 0.728044 11.00000 0.04323 0.01265 = 0.02817 0.00133 0.00635 0.01180 C45 1 0.516962 -0.070427 0.778998 11.00000 0.03990 0.01789 = 0.03091 -0.00064 0.01015 0.01364 C46 1 0.444360 -0.074269 0.815321 11.00000 0.03891 0.02572 = 0.03558 -0.00110 0.01237 0.01057 AFIX 23 H46A 2 0.465885 -0.072731 0.851938 11.00000 -1.20000 H46B 2 0.424091 -0.028780 0.814374 11.00000 -1.20000 AFIX 0 C47 1 0.307499 -0.156168 0.832906 11.00000 0.03556 0.03674 = 0.04214 0.00882 0.00314 0.01428 C48 1 0.285920 -0.222257 0.856709 11.00000 0.05444 0.04287 = 0.06163 0.01637 0.00711 0.01782 AFIX 43 H48 2 0.317644 -0.257849 0.850311 11.00000 -1.20000 AFIX 0 C49 1 0.218375 -0.237128 0.889859 11.00000 0.04979 0.06155 = 0.07966 0.03923 0.01755 0.01242 AFIX 43 H49 2 0.203319 -0.283035 0.905694 11.00000 -1.20000 AFIX 0 C50 1 0.173257 -0.184766 0.899649 11.00000 0.04000 0.07581 = 0.07478 0.02296 0.01771 0.01769 AFIX 43 H50 2 0.127601 -0.194213 0.922776 11.00000 -1.20000 AFIX 0 C51 1 0.194034 -0.119170 0.876145 11.00000 0.04161 0.06078 = 0.06155 0.01153 0.01165 0.02373 AFIX 43 H51 2 0.162918 -0.083199 0.883232 11.00000 -1.20000 AFIX 0 C52 1 0.259822 -0.105077 0.842276 11.00000 0.03689 0.04452 = 0.04224 0.00480 0.00164 0.02096 C53 1 0.260896 0.025732 0.836396 11.00000 0.04990 0.04915 = 0.05435 0.00424 0.00789 0.03151 AFIX 23 H53A 2 0.263621 0.032165 0.875353 11.00000 -1.20000 H53B 2 0.201669 0.021862 0.823280 11.00000 -1.20000 AFIX 0 C54 1 0.327457 0.093408 0.818378 11.00000 0.05974 0.04858 = 0.05070 0.01064 -0.00184 0.03399 AFIX 23 H54A 2 0.330233 0.083034 0.779716 11.00000 -1.20000 H54B 2 0.311261 0.141284 0.827177 11.00000 -1.20000 AFIX 0 C55 1 0.479028 0.154781 0.821929 11.00000 0.05495 0.03828 = 0.03858 0.00389 0.00392 0.02449 AFIX 23 H55A 2 0.469442 0.205630 0.822116 11.00000 -1.20000 H55B 2 0.482728 0.132665 0.784958 11.00000 -1.20000 AFIX 0 C56 1 0.562055 0.166239 0.853374 11.00000 0.05980 0.03248 = 0.03721 -0.00617 -0.00246 0.02032 AFIX 23 H56A 2 0.565505 0.115249 0.860012 11.00000 -1.20000 H56B 2 0.612386 0.190887 0.833665 11.00000 -1.20000 AFIX 0 C57 1 0.640836 0.231827 0.935807 11.00000 0.07006 0.03114 = 0.03723 -0.00705 -0.00019 0.01836 AFIX 23 H57A 2 0.655523 0.285485 0.955328 11.00000 -1.20000 H57B 2 0.689411 0.229894 0.913704 11.00000 -1.20000 AFIX 0 C58 1 0.632702 0.176286 0.974658 11.00000 0.06180 0.03599 = 0.03545 -0.00525 0.00487 0.02360 AFIX 23 H58A 2 0.684014 0.195015 1.000387 11.00000 -1.20000 H58B 2 0.579982 0.172279 0.994109 11.00000 -1.20000 AFIX 0 C59 1 0.617150 0.041372 0.972711 11.00000 0.03877 0.03427 = 0.03045 0.00224 0.00354 0.01646 C60 1 0.612875 0.044633 1.026799 11.00000 0.04624 0.04780 = 0.02847 0.00114 0.00866 0.02476 AFIX 43 H60 2 0.617697 0.092467 1.048605 11.00000 -1.20000 AFIX 0 C61 1 0.601485 -0.022677 1.048710 11.00000 0.05175 0.06270 = 0.02518 0.00622 0.00794 0.02861 AFIX 43 H61 2 0.596995 -0.020648 1.085630 11.00000 -1.20000 AFIX 0 C62 1 0.596568 -0.091882 1.018428 11.00000 0.05840 0.04780 = 0.04048 0.01925 0.01387 0.03105 AFIX 43 H62 2 0.589382 -0.137160 1.034283 11.00000 -1.20000 AFIX 0 C63 1 0.602163 -0.095543 0.964193 11.00000 0.04702 0.03506 = 0.03633 0.00394 0.00527 0.02033 AFIX 43 H63 2 0.599716 -0.143288 0.943082 11.00000 -1.20000 AFIX 0 C64 1 0.611282 -0.029866 0.940896 11.00000 0.03653 0.03363 = 0.02487 0.00438 0.00632 0.01361 C65 1 0.603285 -0.095783 0.853127 11.00000 0.05175 0.02590 = 0.03068 0.00417 0.00311 0.01513 AFIX 23 H65A 2 0.549962 -0.136678 0.860185 11.00000 -1.20000 H65B 2 0.653515 -0.114616 0.857261 11.00000 -1.20000 AFIX 0 C66 1 0.595319 -0.077296 0.798444 11.00000 0.04273 0.01588 = 0.03113 -0.00306 0.00452 0.01186 C67 1 0.482705 0.438794 0.724833 11.00000 0.03658 0.01907 = 0.03416 0.00055 0.00765 0.01402 C68 1 0.568072 0.493531 0.712875 11.00000 0.04182 0.02200 = 0.03976 0.00821 0.00986 0.01231 AFIX 23 H68A 2 0.611779 0.504402 0.742859 11.00000 -1.20000 H68B 2 0.589846 0.470319 0.681180 11.00000 -1.20000 AFIX 0 C69 1 0.616803 0.617157 0.681761 11.00000 0.04365 0.01997 = 0.03033 -0.00138 0.00796 0.00631 C70 1 0.694516 0.609191 0.668119 11.00000 0.04468 0.02964 = 0.04183 -0.00007 0.00905 0.01009 AFIX 43 H70 2 0.709085 0.564963 0.675066 11.00000 -1.20000 AFIX 0 C71 1 0.753321 0.666700 0.643663 11.00000 0.03802 0.03707 = 0.04587 0.00054 0.00661 0.00253 AFIX 43 H71 2 0.807041 0.660852 0.633571 11.00000 -1.20000 AFIX 0 C72 1 0.732594 0.730497 0.634648 11.00000 0.04682 0.04129 = 0.04266 0.00987 0.00889 -0.00148 AFIX 43 H72 2 0.772222 0.769261 0.618313 11.00000 -1.20000 AFIX 0 C73 1 0.654068 0.739593 0.649072 11.00000 0.05477 0.02315 = 0.03623 0.00290 0.00267 0.00477 AFIX 43 H73 2 0.641034 0.784992 0.643205 11.00000 -1.20000 AFIX 0 C74 1 0.594858 0.683089 0.671876 11.00000 0.04973 0.01944 = 0.02992 -0.00102 0.00163 0.00988 C75 1 0.488930 0.748013 0.677272 11.00000 0.06759 0.01545 = 0.04997 0.00291 0.00502 0.01875 AFIX 23 H75A 2 0.494848 0.756017 0.640073 11.00000 -1.20000 H75B 2 0.526339 0.795785 0.700057 11.00000 -1.20000 AFIX 0 C76 1 0.396540 0.731741 0.690167 11.00000 0.06919 0.04105 = 0.06286 -0.00414 0.00202 0.02995 AFIX 23 H76A 2 0.389279 0.712959 0.724588 11.00000 -1.20000 H76B 2 0.382026 0.780756 0.693444 11.00000 -1.20000 AFIX 0 C77 1 0.300600 0.603201 0.667420 11.00000 0.11763 0.03326 = 0.06787 0.00077 0.04235 0.01705 AFIX 23 H77A 2 0.269096 0.609526 0.699365 11.00000 -1.20000 H77B 2 0.346223 0.580543 0.675835 11.00000 -1.20000 AFIX 0 C78 1 0.238375 0.550509 0.622869 11.00000 0.07563 0.03788 = 0.12442 -0.01951 0.05465 -0.00376 AFIX 23 H78A 2 0.201187 0.503437 0.635840 11.00000 -1.20000 H78B 2 0.200201 0.578099 0.610209 11.00000 -1.20000 AFIX 0 C79 1 0.232111 0.477014 0.537752 11.00000 0.05760 0.03507 = 0.06688 0.01157 -0.00414 0.01724 AFIX 23 H79A 2 0.199950 0.504594 0.519121 11.00000 -1.20000 H79B 2 0.189123 0.432455 0.550217 11.00000 -1.20000 AFIX 0 C80 1 0.287320 0.448163 0.501358 11.00000 0.05602 0.03531 = 0.04291 0.00750 -0.00280 0.01417 AFIX 23 H80A 2 0.251825 0.415280 0.469638 11.00000 -1.20000 H80B 2 0.332542 0.492470 0.490148 11.00000 -1.20000 AFIX 0 C81 1 0.402588 0.394380 0.511706 11.00000 0.05978 0.01890 = 0.03323 -0.00162 0.00823 0.00943 C82 1 0.432105 0.404478 0.461939 11.00000 0.06202 0.03019 = 0.03080 0.00080 -0.00384 0.00952 AFIX 43 H82 2 0.400004 0.421523 0.437625 11.00000 -1.20000 AFIX 0 C83 1 0.506658 0.390152 0.447713 11.00000 0.06221 0.03329 = 0.03617 -0.00679 0.01181 0.00387 AFIX 43 H83 2 0.526490 0.398331 0.413872 11.00000 -1.20000 AFIX 0 C84 1 0.554051 0.363611 0.482377 11.00000 0.05377 0.03458 = 0.05353 0.00168 0.01465 0.01262 AFIX 43 H84 2 0.605328 0.352774 0.472155 11.00000 -1.20000 AFIX 0 C85 1 0.525094 0.353342 0.531895 11.00000 0.05983 0.02528 = 0.04457 -0.00092 0.00757 0.01827 AFIX 43 H85 2 0.556428 0.334758 0.555691 11.00000 -1.20000 AFIX 0 C86 1 0.451690 0.369729 0.546891 11.00000 0.05546 0.01624 = 0.03614 -0.00089 0.00871 0.00969 C87 1 0.426610 0.428869 0.630961 11.00000 0.04877 0.02227 = 0.02993 0.00218 0.01094 0.01576 AFIX 23 H87A 2 0.379482 0.447905 0.619577 11.00000 -1.20000 H87B 2 0.483042 0.470023 0.629866 11.00000 -1.20000 AFIX 0 C88 1 0.414873 0.409176 0.685692 11.00000 0.03694 0.02093 = 0.03494 0.00354 0.00576 0.01544 C89 1 0.334761 0.357600 0.696368 11.00000 0.03537 0.02588 = 0.03813 0.00287 0.00616 0.01569 C90 1 0.261249 0.327210 0.654821 11.00000 0.03929 0.04611 = 0.05066 0.01148 0.00170 0.00900 AFIX 23 H90A 2 0.281852 0.340741 0.620392 11.00000 -1.20000 H90B 2 0.236609 0.269749 0.651447 11.00000 -1.20000 AFIX 0 C91 1 0.122360 0.344169 0.634366 11.00000 0.06465 0.06413 = 0.06819 0.01601 0.00385 0.01920 C92 1 0.112651 0.298825 0.589566 11.00000 0.09913 0.09762 = 0.10020 0.01977 0.00462 0.03010 AFIX 43 H92 2 0.154154 0.274194 0.578581 11.00000 -1.20000 AFIX 0 C93 1 0.029372 0.287617 0.555406 11.00000 0.10844 0.10857 = 0.10866 0.01866 0.00371 0.03192 AFIX 43 H93 2 0.014340 0.257351 0.521302 11.00000 -1.20000 AFIX 0 C94 1 -0.019687 0.327237 0.581005 11.00000 0.11199 0.11266 = 0.11453 0.02011 0.00605 0.03616 AFIX 43 H94 2 -0.073230 0.318297 0.561471 11.00000 -1.20000 AFIX 0 C95 1 -0.013438 0.370504 0.621697 11.00000 0.11110 0.11251 = 0.11410 0.02066 0.00554 0.03652 AFIX 43 H95 2 -0.056682 0.393967 0.630790 11.00000 -1.20000 AFIX 0 C96 1 0.066196 0.385412 0.657276 11.00000 0.09772 0.09753 = 0.10236 0.02198 0.00802 0.03202 C97 1 0.030200 0.473029 0.724506 11.00000 0.11933 0.12066 = 0.12397 0.02016 0.01119 0.04342 AFIX 23 H97A 2 0.017258 0.504855 0.699313 11.00000 -1.20000 H97B 2 -0.025645 0.435804 0.732027 11.00000 -1.20000 AFIX 0 C98 1 0.066801 0.518184 0.767678 11.00000 0.12972 0.13015 = 0.13192 0.01926 0.01030 0.04382 AFIX 23 H98A 2 0.031185 0.551898 0.778765 11.00000 -1.20000 H98B 2 0.124259 0.552618 0.760004 11.00000 -1.20000 AFIX 0 C99 1 0.163661 0.468123 0.813888 11.00000 0.11670 0.11574 = 0.11885 0.01744 0.00948 0.03754 AFIX 23 H99A 2 0.165949 0.428621 0.783870 11.00000 -1.20000 H99B 2 0.210677 0.517243 0.811453 11.00000 -1.20000 AFIX 0 C100 1 0.176947 0.442220 0.861707 11.00000 0.10901 0.10830 = 0.11165 0.01284 0.01062 0.03528 AFIX 23 H10C 2 0.161985 0.474874 0.891675 11.00000 -1.20000 H10D 2 0.238579 0.445640 0.867517 11.00000 -1.20000 AFIX 0 C101 1 0.134271 0.329318 0.901376 11.00000 0.06531 0.10615 = 0.10455 -0.05205 0.02983 0.02102 AFIX 23 H10E 2 0.103243 0.346540 0.930897 11.00000 -1.20000 H10F 2 0.197016 0.346699 0.912633 11.00000 -1.20000 AFIX 0 C102 1 0.100512 0.241357 0.887612 11.00000 0.06429 0.09687 = 0.05736 0.00627 0.02644 0.03499 AFIX 23 H10G 2 0.100843 0.217060 0.919639 11.00000 -1.20000 H10H 2 0.040258 0.223886 0.871413 11.00000 -1.20000 AFIX 0 C103 1 0.125080 0.154385 0.814613 11.00000 0.04093 0.04406 = 0.05138 0.01056 0.01137 0.01617 C104 1 0.049577 0.093819 0.818945 11.00000 0.03796 0.07581 = 0.07171 0.03816 0.01693 0.01731 AFIX 43 H104 2 0.014802 0.097824 0.847725 11.00000 -1.20000 AFIX 0 C105 1 0.025340 0.027932 0.781338 11.00000 0.05171 0.04855 = 0.09557 0.02971 -0.00826 -0.00637 AFIX 43 H105 2 -0.026366 -0.013305 0.784524 11.00000 -1.20000 AFIX 0 C106 1 0.074974 0.020518 0.738809 11.00000 0.06235 0.04166 = 0.07971 0.01380 -0.00939 -0.00199 AFIX 43 H106 2 0.058694 -0.025920 0.713752 11.00000 -1.20000 AFIX 0 C107 1 0.148465 0.082008 0.733680 11.00000 0.05506 0.04065 = 0.05265 0.01139 -0.00074 0.01029 AFIX 43 H107 2 0.182510 0.078300 0.704491 11.00000 -1.20000 AFIX 0 C108 1 0.172674 0.148825 0.770772 11.00000 0.03661 0.03280 = 0.04653 0.01360 0.00824 0.01164 C109 1 0.237984 0.280908 0.758847 11.00000 0.03881 0.03466 = 0.05229 0.01489 0.01629 0.01606 AFIX 23 H10I 2 0.219013 0.303373 0.791912 11.00000 -1.20000 H10J 2 0.192904 0.273161 0.730164 11.00000 -1.20000 AFIX 0 C110 1 0.323407 0.335311 0.746154 11.00000 0.03395 0.02405 = 0.03875 0.00552 0.01275 0.01606 C111 1 0.392458 0.362991 0.785142 11.00000 0.04063 0.02141 = 0.03452 0.00356 0.00960 0.01772 C112 1 0.383005 0.338517 0.838550 11.00000 0.05655 0.02682 = 0.03302 0.00400 0.01309 0.02086 AFIX 23 H11C 2 0.330117 0.292825 0.837959 11.00000 -1.20000 H11D 2 0.434009 0.324003 0.849125 11.00000 -1.20000 AFIX 0 C113 1 0.383758 0.400108 0.928327 11.00000 0.05879 0.03739 = 0.03170 0.00901 0.01116 0.01680 C114 1 0.396135 0.339507 0.949535 11.00000 0.07225 0.03460 = 0.04102 0.01070 0.00744 0.01445 AFIX 43 H114 2 0.398903 0.294201 0.927487 11.00000 -1.20000 AFIX 0 C115 1 0.404697 0.345832 1.004901 11.00000 0.08279 0.04540 = 0.04051 0.01596 -0.00291 0.01717 AFIX 43 H115 2 0.412899 0.304234 1.020385 11.00000 -1.20000 AFIX 0 C116 1 0.401319 0.410334 1.035857 11.00000 0.09581 0.06031 = 0.03158 0.00875 0.01425 0.01783 AFIX 43 H116 2 0.408499 0.414068 1.073024 11.00000 -1.20000 AFIX 0 C117 1 0.387472 0.472036 1.014558 11.00000 0.08923 0.05001 = 0.02671 0.00063 0.01000 0.01902 AFIX 43 H117 2 0.383594 0.516719 1.036841 11.00000 -1.20000 AFIX 0 C118 1 0.379495 0.466620 0.960063 11.00000 0.07006 0.03848 = 0.03238 0.00398 0.01057 0.01964 C119 1 0.362458 0.593176 0.963789 11.00000 0.09532 0.04020 = 0.03540 -0.00316 0.00871 0.03294 AFIX 23 H11E 2 0.415768 0.619009 0.987467 11.00000 -1.20000 H11F 2 0.311730 0.581640 0.985486 11.00000 -1.20000 AFIX 0 C120 1 0.353262 0.644923 0.925013 11.00000 0.09055 0.04148 = 0.04822 -0.00368 0.01263 0.03189 AFIX 23 H12C 2 0.304249 0.615115 0.898894 11.00000 -1.20000 H12D 2 0.338320 0.689455 0.944045 11.00000 -1.20000 AFIX 0 C121 1 0.429977 0.628280 0.848289 11.00000 0.09362 0.03404 = 0.03697 -0.00363 0.00567 0.02889 AFIX 23 H12E 2 0.378960 0.624111 0.824845 11.00000 -1.20000 H12F 2 0.427204 0.575026 0.853594 11.00000 -1.20000 AFIX 0 C122 1 0.511674 0.665446 0.823308 11.00000 0.10637 0.03360 = 0.03824 0.00580 0.01175 0.03228 AFIX 23 H12G 2 0.506871 0.642092 0.785744 11.00000 -1.20000 H12H 2 0.521439 0.722010 0.825256 11.00000 -1.20000 AFIX 0 C123 1 0.662940 0.690362 0.831841 11.00000 0.08880 0.02406 = 0.04627 0.00590 0.00644 0.00397 AFIX 23 H12I 2 0.679979 0.747404 0.843353 11.00000 -1.20000 H12J 2 0.659098 0.680256 0.792853 11.00000 -1.20000 AFIX 0 C124 1 0.729614 0.659242 0.853419 11.00000 0.09478 0.02417 = 0.05761 0.00573 -0.00811 -0.00678 AFIX 23 H12K 2 0.788470 0.688795 0.844407 11.00000 -1.20000 H12L 2 0.729175 0.663667 0.892233 11.00000 -1.20000 AFIX 0 C125 1 0.731948 0.529077 0.856094 11.00000 0.05850 0.04014 = 0.07064 0.01998 -0.01727 0.00157 C126 1 0.801952 0.551649 0.892735 11.00000 0.08081 0.07975 = 0.08172 0.01561 0.00284 0.02490 AFIX 43 H126 2 0.833952 0.605430 0.902418 11.00000 -1.20000 AFIX 0 C127 1 0.825878 0.497280 0.915354 11.00000 0.09732 0.09722 = 0.09906 0.01719 0.00338 0.03095 AFIX 43 H127 2 0.874749 0.513820 0.940275 11.00000 -1.20000 AFIX 0 C128 1 0.779965 0.418688 0.902458 11.00000 0.08661 0.08588 = 0.08824 0.01608 0.00270 0.02801 AFIX 43 H128 2 0.796253 0.381035 0.918407 11.00000 -1.20000 AFIX 0 C129 1 0.709316 0.396331 0.865504 11.00000 0.06998 0.06781 = 0.07150 0.01450 0.00165 0.02234 AFIX 43 H129 2 0.677579 0.342487 0.855837 11.00000 -1.20000 AFIX 0 C130 1 0.684392 0.449659 0.842776 11.00000 0.05878 0.04231 = 0.06398 0.01774 -0.00856 0.01353 C131 1 0.543386 0.451912 0.817530 11.00000 0.04917 0.02517 = 0.03793 -0.00014 0.00040 0.01173 AFIX 23 H13C 2 0.562705 0.509445 0.820496 11.00000 -1.20000 H13D 2 0.522246 0.437733 0.851721 11.00000 -1.20000 AFIX 0 C132 1 0.471893 0.416356 0.774998 11.00000 0.04357 0.01782 = 0.03348 0.00149 0.00845 0.01735 HKLF 4 REM P-1_a.res in P-1 REM wR2 = 0.3558, GooF = S = 1.081, Restrained GooF = 1.089 for all data REM R1 = 0.1093 for 17730 Fo > 4sig(Fo) and 0.1685 for all 35530 data REM 1513 parameters refined using 159 restraints END WGHT 0.1788 0.0000 REM Highest difference peak 1.403, deepest hole -0.674, 1-sigma level 0.083 Q1 1 0.0732 0.4108 0.6778 11.00000 0.05 1.40 Q2 1 0.0660 0.3656 0.6331 11.00000 0.05 1.16 Q3 1 0.0152 0.4516 0.6955 11.00000 0.05 1.12 Q4 1 0.1009 0.4531 0.7207 11.00000 0.05 1.03 Q5 1 -0.0147 0.3073 0.5503 11.00000 0.05 0.99 Q6 1 0.0596 0.2729 0.5346 11.00000 0.05 0.96 Q7 1 0.1034 0.4972 0.8357 11.00000 0.05 0.88 Q8 1 0.1192 0.3644 0.6547 11.00000 0.05 0.85 Q9 1 0.1254 0.2846 0.5687 11.00000 0.05 0.80 Q10 1 0.1632 0.4514 0.8401 11.00000 0.05 0.75 ; _shelx_res_checksum 7568 _shelx_fab_file ; -21 2 1 -3.9257 -0.0022 -21 2 2 2.1588 -0.0017 -21 2 3 -0.9756 0.0001 -21 2 4 1.5983 -0.0011 -21 2 5 0.8376 0.0004 -21 3 1 -1.0128 -0.0019 -21 3 2 -0.3538 0.0053 -21 3 3 -3.2132 -0.0008 -21 3 4 -0.7478 0.0017 -21 3 5 -3.0757 -0.0003 -21 3 6 0.2466 0.0009 -21 3 7 0.4227 0.0001 -21 4 1 0.2865 0.0054 -21 4 2 -0.9868 -0.0001 -21 4 3 -0.0209 0.0019 -21 4 4 0.7888 0.0024 -21 4 5 0.5226 0.0001 -21 4 6 -0.6309 0.0004 -21 4 7 -0.1416 0.0001 -21 4 8 -0.9040 -0.0022 -21 5 1 2.8055 0.0015 -21 5 2 -0.7538 0.0019 -21 5 3 1.8076 0.0037 -21 5 4 -0.7410 -0.0014 -21 5 5 -0.5532 0.0014 -21 5 6 -0.6544 -0.0012 -21 5 7 0.0543 -0.0010 -21 5 8 1.0180 0.0003 -21 5 9 -4.1381 0.0028 -21 6 1 1.2618 0.0000 -21 6 2 -0.7030 0.0026 -21 6 3 0.7913 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4.9077 -0.0000 2 -5 10 -22.1356 0.0049 2 -5 11 -3.2256 -0.0004 2 -5 12 -16.9029 0.0041 2 -5 13 0.9045 -0.0019 2 -5 14 -10.3166 0.0021 2 -5 15 -2.3624 -0.0010 2 -5 16 4.0817 0.0021 2 -5 17 0.0050 -0.0016 2 -5 18 4.0076 0.0002 2 -5 19 0.6711 -0.0018 2 -5 20 5.1742 -0.0006 2 -5 21 0.0079 -0.0018 2 -5 22 1.4137 -0.0005 2 -5 23 1.5664 -0.0002 2 -5 24 -0.7391 -0.0001 2 -5 25 3.4047 -0.0002 2 -5 26 -0.5937 0.0008 2 -5 27 1.5169 -0.0001 2 -5 28 -1.3411 0.0002 2 -5 29 0.0920 -0.0001 2 -5 30 2.5472 0.0005 2 -5 31 0.4942 0.0012 2 -5 32 1.0789 0.0011 2 -5 33 -1.3565 -0.0003 2 -5 34 0.3896 0.0037 2 -4 0 -28.0964 0.0069 2 -4 1 -13.2583 -0.0011 2 -4 2 22.0382 0.0143 2 -4 3 -47.9452 0.0009 2 -4 4 -8.3777 0.0054 2 -4 5 -16.8506 0.0017 2 -4 6 -31.2477 0.0009 2 -4 7 -21.8445 0.0003 2 -4 8 -24.5967 -0.0013 2 -4 9 -22.6163 0.0021 2 -4 10 -22.5022 -0.0025 2 -4 11 -7.1285 0.0033 2 -4 12 -18.3803 -0.0006 2 -4 13 -2.8522 0.0024 2 -4 14 -3.4685 0.0004 2 -4 15 9.2438 0.0027 2 -4 16 -2.6856 0.0001 2 -4 17 4.3599 0.0016 2 -4 18 5.0812 0.0003 2 -4 19 5.6920 0.0011 2 -4 20 2.7420 -0.0002 2 -4 21 4.8937 0.0012 2 -4 22 6.4668 -0.0005 2 -4 23 1.6006 0.0004 2 -4 24 6.6055 -0.0011 2 -4 25 -0.1255 0.0007 2 -4 26 2.7744 0.0002 2 -4 27 0.4225 -0.0002 2 -4 28 0.8429 0.0004 2 -4 29 1.7706 -0.0001 2 -4 30 1.1401 0.0011 2 -4 31 0.5725 -0.0004 2 -4 32 2.5077 0.0001 2 -4 33 1.2759 0.0008 2 -4 34 0.6822 0.0003 2 -3 0 82.4425 -0.0128 2 -3 1 45.4793 0.0254 2 -3 2 -44.4613 -0.0070 2 -3 3 31.0803 0.0123 2 -3 4 39.0242 -0.0024 2 -3 5 -28.3820 0.0024 2 -3 6 9.7839 -0.0025 2 -3 7 -5.1312 0.0027 2 -3 8 7.7329 -0.0027 2 -3 9 -5.2007 0.0001 2 -3 10 2.6824 0.0003 2 -3 11 -10.4871 0.0002 2 -3 12 5.4219 -0.0009 2 -3 13 -1.2690 -0.0011 2 -3 14 0.0938 -0.0002 2 -3 15 -0.1100 -0.0006 2 -3 16 2.4155 -0.0007 2 -3 17 9.4595 0.0003 2 -3 18 5.7219 0.0005 2 -3 19 5.5244 0.0001 2 -3 20 8.9422 0.0008 2 -3 21 5.3214 -0.0003 2 -3 22 4.3951 0.0004 2 -3 23 4.9768 -0.0003 2 -3 24 2.3756 -0.0002 2 -3 25 1.7619 0.0004 2 -3 26 1.7131 0.0001 2 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17.0734 0.0099 2 -1 4 6.4658 0.0001 2 -1 5 26.5447 0.0080 2 -1 6 13.2227 0.0029 2 -1 7 -18.8318 -0.0008 2 -1 8 22.1961 -0.0010 2 -1 9 -8.0002 0.0020 2 -1 10 3.4909 -0.0007 2 -1 11 -10.1301 0.0010 2 -1 12 -12.1918 -0.0020 2 -1 13 -8.1703 0.0020 2 -1 14 -14.2921 -0.0001 2 -1 15 -15.7302 0.0022 2 -1 16 -11.2394 0.0005 2 -1 17 -8.1620 0.0004 2 -1 18 -12.2470 -0.0012 2 -1 19 -5.0784 -0.0006 2 -1 20 -3.7649 -0.0018 2 -1 21 -0.8075 -0.0002 2 -1 22 -4.5489 -0.0006 2 -1 23 -0.6915 0.0006 2 -1 24 0.7871 0.0006 2 -1 25 1.2706 0.0011 2 -1 26 -0.4981 0.0000 2 -1 27 1.9918 0.0004 2 -1 28 3.8272 -0.0005 2 -1 29 -0.2788 -0.0000 2 -1 30 0.0947 -0.0002 2 -1 31 -0.3071 -0.0012 2 -1 32 0.9890 0.0016 2 -1 33 1.1299 -0.0021 2 0 1 34.6043 0.0085 2 0 2 5.6044 0.0138 2 0 3 27.5307 0.0026 2 0 4 -9.4937 0.0116 2 0 5 15.0685 0.0020 2 0 6 11.3155 0.0017 2 0 7 -2.6453 -0.0036 2 0 8 3.7960 0.0007 2 0 9 6.7939 -0.0025 2 0 10 -6.7722 -0.0021 2 0 11 -5.7757 -0.0042 2 0 12 -4.6474 -0.0012 2 0 13 -5.4734 -0.0000 2 0 14 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-0.0011 2 1 26 1.0826 -0.0006 2 1 27 3.5671 -0.0005 2 1 28 0.5110 -0.0003 2 1 29 1.0298 -0.0004 2 1 30 -1.0056 -0.0009 2 1 31 0.5256 0.0003 2 1 32 -1.8124 -0.0009 2 1 33 1.2055 0.0003 2 2 0 -12.9609 -0.0289 2 2 2 18.2398 -0.0029 2 2 3 -8.0149 0.0085 2 2 4 -15.4571 0.0010 2 2 5 -10.7610 -0.0008 2 2 6 16.9507 -0.0021 2 2 7 17.4673 0.0000 2 2 8 6.6532 0.0021 2 2 9 29.3420 -0.0030 2 2 10 18.5753 0.0000 2 2 11 19.6059 0.0011 2 2 12 26.0278 0.0014 2 2 13 -4.5492 -0.0004 2 2 14 15.7668 -0.0020 2 2 15 7.3755 -0.0016 2 2 16 1.4091 -0.0011 2 2 17 -2.3790 -0.0004 2 2 18 5.8620 -0.0000 2 2 19 -3.9789 0.0000 2 2 20 -4.8138 0.0013 2 2 21 -0.6981 0.0004 2 2 22 -3.8022 0.0002 2 2 23 -3.3821 -0.0001 2 2 24 -3.2023 -0.0008 2 2 25 -0.0973 -0.0003 2 2 26 -2.9994 -0.0005 2 2 27 -0.2906 -0.0002 2 2 28 -1.4845 0.0002 2 2 29 0.7605 -0.0006 2 2 30 -0.5586 -0.0002 2 2 31 -0.3222 -0.0009 2 2 32 0.2071 -0.0004 2 3 0 -9.1445 0.0126 2 3 1 22.9213 -0.0075 2 3 2 34.1330 -0.0066 2 3 3 -46.2765 0.0000 2 3 5 -6.9735 -0.0057 2 3 6 15.5234 -0.0029 2 3 7 13.0179 0.0018 2 3 8 12.8735 -0.0026 2 3 9 2.5147 -0.0011 2 3 10 8.4155 0.0001 2 3 11 8.8543 0.0010 2 3 12 -5.8210 0.0021 2 3 13 8.7953 -0.0006 2 3 14 7.7402 0.0019 2 3 15 -7.2190 0.0001 2 3 16 -0.0173 0.0006 2 3 17 -2.4054 0.0002 2 3 18 -3.2951 -0.0019 2 3 19 -10.5854 -0.0011 2 3 20 0.4314 -0.0016 2 3 21 -7.3053 -0.0010 2 3 22 -4.7768 -0.0008 2 3 23 -3.5810 -0.0005 2 3 24 -2.2039 0.0002 2 3 25 -2.8869 0.0002 2 3 26 -0.5452 0.0002 2 3 27 0.4601 0.0004 2 3 28 -0.6425 -0.0002 2 3 29 0.0049 -0.0006 2 3 30 0.8896 -0.0009 2 3 31 -0.3742 -0.0004 2 3 32 0.5654 0.0000 2 4 0 -18.2627 -0.0113 2 4 1 37.8975 -0.0162 2 4 2 -31.3998 0.0104 2 4 3 33.4814 -0.0070 2 4 4 -18.1355 0.0016 2 4 5 3.4926 0.0037 2 4 6 -4.8266 -0.0000 2 4 7 -6.8377 0.0025 2 4 8 -20.2230 -0.0040 2 4 9 7.5368 -0.0021 2 4 10 -7.0988 -0.0003 2 4 11 -2.2440 -0.0003 2 4 12 -4.1836 0.0009 2 4 13 6.3824 -0.0005 2 4 14 -9.8061 0.0020 2 4 15 -2.3722 0.0013 2 4 16 3.9874 0.0007 2 4 17 -6.7093 0.0004 2 4 18 0.5075 -0.0020 2 4 19 -2.5695 0.0005 2 4 20 1.0187 -0.0017 2 4 21 -4.7167 -0.0009 2 4 22 1.3146 -0.0010 2 4 23 -1.5347 -0.0007 2 4 24 1.1392 -0.0003 2 4 25 -0.1471 -0.0003 2 4 26 1.8910 0.0000 2 4 27 -0.0781 -0.0003 2 4 28 2.9710 -0.0002 2 4 29 2.6771 -0.0002 2 4 30 0.2161 -0.0017 2 4 31 0.7517 -0.0003 2 5 0 -8.0401 0.0062 2 5 1 7.8295 0.0012 2 5 2 -48.2384 -0.0014 2 5 3 0.6014 -0.0017 2 5 4 -30.0467 -0.0020 2 5 5 -16.8406 0.0003 2 5 6 -19.1450 -0.0011 2 5 7 -12.3133 -0.0016 2 5 8 -4.6058 -0.0021 2 5 9 1.8586 -0.0010 2 5 10 -15.6223 -0.0017 2 5 11 1.3072 -0.0007 2 5 12 1.1775 -0.0029 2 5 13 -4.1356 -0.0002 2 5 14 -0.3004 -0.0008 2 5 15 10.0928 0.0003 2 5 16 -1.8533 -0.0003 2 5 17 6.3433 0.0008 2 5 18 0.6098 -0.0004 2 5 19 3.6182 0.0012 2 5 20 2.6177 0.0001 2 5 21 -0.4293 0.0009 2 5 22 2.5016 0.0000 2 5 23 -0.3939 -0.0001 2 5 24 3.1092 0.0003 2 5 25 -1.1265 -0.0014 2 5 26 1.4464 -0.0002 2 5 27 2.1310 -0.0010 2 5 28 1.2114 0.0003 2 5 29 -0.5905 -0.0019 2 5 30 0.7555 0.0008 2 5 31 3.1761 0.0026 2 6 0 -0.1883 -0.0182 2 6 1 -34.1655 0.0132 2 6 2 7.2732 0.0028 2 6 3 -17.5525 0.0011 2 6 4 -16.0920 0.0002 2 6 5 -1.6735 -0.0051 2 6 6 -11.2082 0.0011 2 6 7 -11.8855 -0.0022 2 6 8 4.4959 0.0006 2 6 9 -18.7712 -0.0005 2 6 10 3.6865 0.0038 2 6 11 6.1565 -0.0002 2 6 12 -1.5907 0.0008 2 6 13 10.7449 -0.0009 2 6 14 6.3945 -0.0017 2 6 15 9.6179 -0.0016 2 6 16 1.4977 -0.0015 2 6 17 7.7895 -0.0016 2 6 18 4.3118 -0.0003 2 6 19 6.9895 0.0009 2 6 20 -1.7428 0.0008 2 6 21 4.3343 0.0002 2 6 22 0.2935 0.0007 2 6 23 1.7358 -0.0005 2 6 24 -3.9757 0.0003 2 6 25 -0.8586 -0.0016 2 6 26 -0.3411 -0.0001 2 6 27 -1.6517 -0.0008 2 6 28 -2.2379 0.0000 2 6 29 0.1626 -0.0001 2 6 30 0.0253 0.0015 2 7 0 22.8862 0.0111 2 7 1 7.4701 -0.0025 2 7 2 12.6174 -0.0038 2 7 3 2.1301 -0.0077 2 7 4 16.8970 -0.0021 2 7 5 -10.2860 -0.0024 2 7 6 7.3422 -0.0011 2 7 7 -0.3730 -0.0005 2 7 8 -0.1715 0.0010 2 7 9 -1.9176 0.0021 2 7 10 12.3832 0.0024 2 7 11 -4.3900 0.0018 2 7 12 4.8206 0.0007 2 7 13 2.1006 0.0003 2 7 14 3.2877 -0.0004 2 7 15 1.5631 -0.0003 2 7 16 3.5314 -0.0010 2 7 17 7.2862 -0.0002 2 7 18 -0.3093 -0.0006 2 7 19 2.0954 0.0004 2 7 20 0.2995 -0.0011 2 7 21 1.1530 -0.0001 2 7 22 -2.9821 -0.0002 2 7 23 -0.6439 -0.0004 2 7 24 -2.2742 0.0000 2 7 25 0.9276 0.0002 2 7 26 -2.2273 0.0011 2 7 27 -1.2506 0.0006 2 7 28 -1.7579 -0.0006 2 7 29 -1.0064 0.0002 2 8 0 2.3096 -0.0174 2 8 1 3.0320 -0.0050 2 8 2 17.2898 -0.0054 2 8 3 0.2722 -0.0069 2 8 4 6.0800 0.0019 2 8 5 3.3714 -0.0037 2 8 6 7.5796 0.0062 2 8 7 -3.9947 -0.0040 2 8 8 1.5596 0.0002 2 8 9 -1.4584 0.0002 2 8 10 -5.1906 -0.0011 2 8 11 -12.8304 -0.0009 2 8 12 2.2000 -0.0013 2 8 13 -10.4784 0.0004 2 8 14 -3.8473 0.0003 2 8 15 -5.9828 0.0019 2 8 16 -2.2408 -0.0011 2 8 17 -5.4086 0.0000 2 8 18 -4.4135 -0.0005 2 8 19 -3.1663 0.0001 2 8 20 -3.3898 -0.0009 2 8 21 -3.6493 -0.0010 2 8 22 -0.4750 -0.0005 2 8 23 -3.5659 -0.0005 2 8 24 -0.1964 0.0007 2 8 25 -2.0016 -0.0013 2 8 26 0.0876 0.0017 2 8 27 -0.3960 0.0001 2 8 28 0.8888 0.0009 2 8 29 0.3562 0.0011 2 9 0 -5.9903 0.0027 2 9 1 19.6598 -0.0115 2 9 2 -0.2648 -0.0055 2 9 3 6.9078 -0.0049 2 9 4 3.9762 0.0039 2 9 5 4.9007 -0.0011 2 9 6 -5.3933 0.0022 2 9 7 -0.2735 -0.0022 2 9 8 1.0469 0.0031 2 9 9 -9.6087 -0.0032 2 9 10 -3.1662 -0.0012 2 9 11 0.3291 -0.0024 2 9 12 -5.2650 -0.0019 2 9 13 -6.2354 0.0012 2 9 14 -0.0790 -0.0005 2 9 15 -5.5003 0.0011 2 9 16 1.1793 -0.0008 2 9 17 -4.7321 0.0015 2 9 18 2.5279 0.0004 2 9 19 -1.0090 -0.0002 2 9 20 2.1116 -0.0002 2 9 21 0.7154 0.0002 2 9 22 -0.4048 0.0006 2 9 23 1.4497 -0.0007 2 9 24 0.2159 0.0007 2 9 25 1.7123 -0.0009 2 9 26 0.5851 0.0002 2 9 27 1.2298 -0.0032 2 9 28 1.2145 0.0006 2 10 0 -2.9445 0.0042 2 10 1 7.8390 0.0012 2 10 2 -13.4686 0.0009 2 10 3 9.1887 0.0021 2 10 4 -7.6052 -0.0020 2 10 5 -3.2904 0.0003 2 10 6 -2.5681 -0.0017 2 10 7 0.6484 -0.0002 2 10 8 -11.3498 -0.0005 2 10 9 1.8473 0.0007 2 10 10 -3.6339 -0.0016 2 10 11 -5.0131 0.0008 2 10 12 -2.7795 -0.0011 2 10 13 -1.6516 0.0009 2 10 14 -0.4604 -0.0003 2 10 15 -0.2298 -0.0007 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-2.8122 0.0015 19 -1 3 1.9304 0.0008 19 -1 4 -1.8323 0.0016 19 -1 5 0.7017 0.0021 19 -1 6 -0.2997 0.0001 19 -1 7 0.3971 0.0013 19 -1 8 -0.6962 0.0015 19 -1 9 0.5658 0.0027 19 -1 10 1.8826 -0.0006 19 -1 11 0.3250 -0.0022 19 -1 12 1.0532 -0.0010 19 0 0 -1.9038 -0.0017 19 0 1 0.0005 -0.0046 19 0 2 -0.6185 0.0010 19 0 3 0.7799 -0.0019 19 0 4 -2.2662 0.0010 19 0 5 0.4394 -0.0007 19 0 6 -1.8556 0.0032 19 0 7 -1.7658 0.0012 19 0 8 -0.9982 0.0012 19 0 9 1.7825 0.0007 19 0 10 -2.4032 0.0009 19 1 0 2.1034 -0.0079 19 1 1 0.7815 0.0022 19 1 2 -0.3540 -0.0027 19 1 3 -1.2181 -0.0016 19 1 4 -0.0669 0.0006 19 1 5 -3.2217 -0.0017 19 1 6 0.9779 -0.0005 19 1 7 -1.9453 -0.0027 19 1 8 -0.3160 0.0004 19 1 9 -3.7881 -0.0010 19 2 0 0.0299 -0.0012 19 2 1 -0.8756 0.0036 19 2 2 -0.8867 -0.0023 19 2 3 1.8259 0.0023 19 2 4 -0.6350 0.0001 19 2 5 2.8859 0.0013 19 2 6 0.6847 0.0011 19 2 7 -1.3460 -0.0010 19 3 0 0.6997 0.0045 19 3 1 -1.5040 -0.0020 19 3 2 2.9637 0.0004 19 3 3 -2.0920 0.0010 19 3 4 0.6623 0.0016 19 3 5 -0.5905 0.0011 19 4 0 3.1588 0.0025 19 4 1 -1.0335 -0.0012 20 -16 0 -0.6784 -0.0015 20 -16 1 -0.0595 0.0030 20 -16 2 0.5293 -0.0052 20 -16 3 0.0522 0.0032 20 -15 0 -0.5971 0.0011 20 -15 1 2.8601 -0.0016 20 -15 2 -1.4417 -0.0006 20 -15 3 1.0709 0.0016 20 -15 4 -0.6572 0.0008 20 -15 5 0.5640 0.0019 20 -15 6 -0.7864 -0.0001 20 -15 7 0.8346 0.0028 20 -14 0 -1.4962 0.0000 20 -14 1 -0.5033 0.0001 20 -14 2 -1.8583 -0.0019 20 -14 3 -0.2985 0.0021 20 -14 4 -3.1394 0.0007 20 -14 5 0.8692 0.0030 20 -14 6 -2.3165 0.0008 20 -14 7 -0.7587 0.0030 20 -14 8 -1.8029 -0.0043 20 -14 9 0.6087 0.0038 20 -13 0 2.0513 -0.0025 20 -13 1 0.8030 -0.0002 20 -13 2 2.1585 -0.0012 20 -13 3 -0.0516 -0.0017 20 -13 4 1.2492 -0.0010 20 -13 5 0.1011 -0.0014 20 -13 6 -0.8413 -0.0004 20 -13 7 2.3780 -0.0023 20 -13 8 -0.4768 0.0002 20 -13 9 -0.5878 -0.0004 20 -13 10 -0.1846 -0.0035 20 -12 0 2.0374 0.0081 20 -12 1 -0.4169 0.0029 20 -12 2 0.4602 0.0011 20 -12 3 -0.8841 0.0021 20 -12 4 3.1467 0.0005 20 -12 5 -0.7073 -0.0002 20 -12 6 0.0569 -0.0024 20 -12 7 0.4559 0.0007 20 -12 8 -0.1002 -0.0009 20 -12 9 0.3219 0.0015 20 -12 10 1.3694 -0.0015 20 -12 11 -1.4395 0.0002 20 -11 0 -1.4192 0.0005 20 -11 1 -0.2157 0.0034 20 -11 2 -0.3715 0.0029 20 -11 3 0.3464 0.0022 20 -11 4 -0.5400 -0.0007 20 -11 5 -2.9052 -0.0021 20 -11 6 2.9176 0.0002 20 -11 7 -0.0747 -0.0022 20 -11 8 -0.3769 0.0021 20 -11 9 2.0629 -0.0043 20 -11 10 -0.6057 0.0000 20 -11 11 0.6891 -0.0013 20 -11 12 -0.3897 -0.0006 20 -10 0 0.5479 -0.0004 20 -10 1 -0.5681 0.0016 20 -10 2 -0.2385 -0.0002 20 -10 3 -1.3358 0.0008 20 -10 4 -2.7754 -0.0001 20 -10 5 -1.6889 -0.0012 20 -10 6 -1.0683 -0.0000 20 -10 7 -3.2628 -0.0007 20 -10 8 -0.2966 -0.0011 20 -10 9 -2.2348 -0.0016 20 -10 10 0.1429 0.0001 20 -10 11 -1.4213 0.0008 20 -10 12 0.2703 -0.0011 20 -9 0 -0.6652 -0.0040 20 -9 1 0.3215 -0.0019 20 -9 2 -0.1390 -0.0034 20 -9 3 -1.2107 -0.0015 20 -9 4 0.0522 0.0004 20 -9 5 0.1008 -0.0000 20 -9 6 -0.0049 0.0012 20 -9 7 -0.6746 0.0003 20 -9 8 0.7172 -0.0013 20 -9 9 0.9626 0.0017 20 -9 10 2.3238 0.0005 20 -9 11 1.2065 0.0005 20 -9 12 1.6575 0.0008 20 -8 0 2.4098 0.0003 20 -8 1 1.8903 -0.0072 20 -8 2 1.4091 0.0018 20 -8 3 1.6685 -0.0024 20 -8 4 0.4862 -0.0008 20 -8 5 1.1323 -0.0016 20 -8 6 -0.1369 0.0020 20 -8 7 0.1763 -0.0004 20 -8 8 0.7532 0.0008 20 -8 9 2.8964 -0.0005 20 -8 10 0.3026 -0.0018 20 -8 11 0.7639 0.0014 20 -8 12 1.0028 -0.0024 20 -7 0 -0.7308 0.0038 20 -7 1 -3.3973 0.0031 20 -7 2 -1.0703 0.0011 20 -7 3 -0.3093 0.0006 20 -7 4 -0.7359 -0.0003 20 -7 5 0.2971 0.0017 20 -7 6 -1.6325 -0.0018 20 -7 7 1.4950 0.0003 20 -7 8 -1.7186 -0.0001 20 -7 9 -0.4533 0.0011 20 -7 10 -2.6082 0.0006 20 -7 11 0.9241 -0.0008 20 -7 12 -0.2261 -0.0006 20 -6 0 -1.0816 0.0024 20 -6 1 0.1495 0.0040 20 -6 2 0.3740 0.0029 20 -6 3 -1.7526 0.0015 20 -6 4 -0.8714 0.0004 20 -6 5 -1.4897 -0.0014 20 -6 6 -1.4521 0.0019 20 -6 7 -2.3295 -0.0012 20 -6 8 -1.0020 0.0013 20 -6 9 -0.0372 -0.0002 20 -6 10 0.3921 0.0009 20 -6 11 0.3532 0.0008 20 -6 12 -0.1822 -0.0016 20 -5 0 0.9756 -0.0029 20 -5 1 -0.3388 0.0011 20 -5 2 2.1666 0.0007 20 -5 3 -0.4054 0.0007 20 -5 4 1.1394 0.0014 20 -5 5 -1.0361 0.0012 20 -5 6 2.0021 0.0007 20 -5 7 -1.5767 0.0000 20 -5 8 1.1468 0.0033 20 -5 9 -1.4740 -0.0001 20 -5 10 -2.9118 0.0034 20 -5 11 -1.2387 -0.0001 20 -4 0 -2.4136 -0.0059 20 -4 1 3.0749 -0.0001 20 -4 2 -2.4978 -0.0025 20 -4 3 -1.1893 -0.0008 20 -4 4 0.7314 0.0006 20 -4 5 0.2429 -0.0006 20 -4 6 -1.8433 0.0014 20 -4 7 -1.2418 0.0004 20 -4 8 1.0315 0.0002 20 -4 9 -2.6512 0.0007 20 -4 10 1.0565 0.0012 20 -3 0 -3.0128 0.0016 20 -3 1 0.6195 -0.0039 20 -3 2 -3.0237 0.0007 20 -3 3 1.7175 -0.0019 20 -3 4 -2.5201 -0.0006 20 -3 5 -1.1473 -0.0006 20 -3 6 -2.3388 -0.0010 20 -3 7 1.9915 -0.0002 20 -3 8 0.5607 -0.0008 20 -3 9 -0.1623 -0.0015 20 -3 10 3.7202 -0.0032 20 -2 0 1.9047 0.0020 20 -2 1 1.4963 0.0016 20 -2 2 -0.7231 0.0005 20 -2 3 1.5031 0.0002 20 -2 4 0.4802 0.0006 20 -2 5 0.4975 0.0010 20 -2 6 2.4346 0.0011 20 -2 7 2.5766 -0.0013 20 -2 8 -0.6900 0.0010 20 -1 0 0.8717 -0.0003 20 -1 1 -1.6723 0.0006 20 -1 2 0.1314 -0.0018 20 -1 3 0.2645 0.0014 20 -1 4 -0.2810 0.0024 20 -1 5 -0.0971 -0.0010 20 -1 6 0.8548 0.0015 20 -1 7 -1.5688 0.0017 20 0 0 -1.7003 -0.0014 20 0 1 -0.6842 -0.0044 20 0 2 0.0005 -0.0009 20 0 3 -0.5616 -0.0003 20 0 4 -1.1694 -0.0014 20 0 5 -0.0887 0.0024 20 1 0 1.0640 -0.0018 20 1 1 1.5377 -0.0029 20 1 2 -0.9206 0.0009 20 1 3 0.1218 -0.0025 21 -13 0 0.4357 0.0064 21 -13 1 1.4300 0.0031 21 -13 2 1.3870 0.0028 21 -13 3 -0.9675 -0.0023 21 -12 0 1.4214 0.0035 21 -12 1 -0.0351 0.0030 21 -12 2 0.5017 0.0005 21 -12 3 0.1876 0.0025 21 -12 4 2.1509 0.0034 21 -12 5 -1.2046 -0.0014 21 -11 0 -1.4756 0.0005 21 -11 1 1.4614 -0.0028 21 -11 2 -0.9780 -0.0002 21 -11 3 0.4778 0.0002 21 -11 4 -0.7293 0.0008 21 -11 5 -1.1642 0.0003 21 -11 6 0.8824 0.0003 21 -11 7 -0.4435 -0.0013 21 -10 0 2.2738 0.0000 21 -10 1 -1.1803 -0.0064 21 -10 2 1.1876 0.0021 21 -10 3 0.4804 -0.0038 21 -10 4 -0.7807 0.0001 21 -10 5 -1.4770 -0.0002 21 -10 6 -0.6857 -0.0023 21 -10 7 -2.1823 0.0020 21 -9 0 -0.1780 0.0010 21 -9 1 -1.7192 -0.0018 21 -9 2 1.1298 -0.0015 21 -9 3 -1.3382 -0.0015 21 -9 4 -0.0523 0.0023 21 -9 5 -0.2316 -0.0027 21 -9 6 -0.0017 0.0001 21 -9 7 0.1766 0.0023 21 -8 0 1.8565 -0.0016 21 -8 1 0.7392 0.0028 21 -8 2 1.9954 0.0013 21 -8 3 -0.0975 0.0017 21 -8 4 0.8367 -0.0022 21 -8 5 1.3783 -0.0005 21 -8 6 0.4469 0.0030 21 -8 7 -1.1741 -0.0026 21 -7 0 -0.4498 -0.0012 21 -7 1 -2.6120 0.0029 21 -7 2 -0.2435 -0.0001 21 -7 3 -1.6827 0.0011 21 -7 4 0.8718 0.0010 21 -7 5 -0.1074 -0.0007 21 -7 6 -0.5468 -0.0013 21 -7 7 -0.3678 0.0002 21 -6 0 -0.8461 -0.0027 21 -6 1 1.7349 0.0024 21 -6 2 -0.5501 -0.0026 21 -6 3 0.0238 0.0012 21 -6 4 0.3469 -0.0019 21 -6 5 -1.9544 0.0004 21 -6 6 -2.1222 0.0014 21 -6 7 -0.8263 -0.0017 21 -5 0 -1.1276 -0.0031 21 -5 1 2.2650 -0.0025 21 -5 2 1.2350 -0.0020 21 -5 3 0.2297 0.0006 21 -5 4 -0.5096 -0.0006 21 -5 5 -0.4818 0.0014 21 -5 6 2.1007 -0.0009 21 -4 0 0.0365 -0.0006 21 -4 1 0.8237 -0.0041 21 -4 2 -3.3486 -0.0010 21 -4 3 0.0826 -0.0006 21 -4 4 0.2877 -0.0007 21 -4 5 0.3260 0.0002 21 -3 0 -4.0703 -0.0047 21 -3 1 -0.1602 -0.0012 21 -3 2 -1.4279 0.0000 21 -3 3 0.3445 -0.0024 21 -2 0 3.7354 -0.0029 21 -2 1 -1.6992 0.0039 0 0 0 0.0 0.0 ; _shelx_fab_checksum 69463 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group O1 O 0.74703(15) -0.14427(12) 0.79232(10) 0.0372(5) Uani 1 1 d . . . . . O2 O 0.84672(17) -0.07916(15) 0.88502(9) 0.0437(6) Uani 1 1 d . . . . . O3 O 0.8775(2) 0.08552(16) 0.89433(13) 0.0609(8) Uani 1 1 d . . . . . O4 O 0.89944(19) 0.23261(16) 0.85266(12) 0.0591(8) Uani 1 1 d . . . . . O5 O 0.89808(17) 0.17570(14) 0.73994(11) 0.0494(7) Uani 1 1 d . . . . . O6 O 0.79698(16) 0.03817(13) 0.70371(10) 0.0405(6) Uani 1 1 d . . . . . O7 O 0.57124(16) -0.10042(12) 0.60633(8) 0.0340(5) Uani 1 1 d . . . . . O8 O 0.67606(17) -0.00194(14) 0.54780(9) 0.0407(6) Uani 1 1 d . . . . . O9 O 0.7135(2) 0.15045(16) 0.60288(11) 0.0525(7) Uani 1 1 d . . . . . O10 O 0.6512(2) 0.26351(15) 0.66507(12) 0.0552(7) Uani 1 1 d . . . . . O11 O 0.47319(18) 0.16767(13) 0.68215(9) 0.0424(6) Uani 1 1 d . . . . . O12 O 0.43621(16) 0.02788(12) 0.69964(9) 0.0346(5) Uani 1 1 d . . . . . O13 O 0.37283(16) -0.14588(12) 0.79868(9) 0.0369(5) Uani 1 1 d . . . . . O14 O 0.28155(17) -0.04293(14) 0.81505(10) 0.0437(6) Uani 1 1 d . . . . . O15 O 0.40887(18) 0.10363(15) 0.84385(10) 0.0453(6) Uani 1 1 d . . . . . O16 O 0.56387(19) 0.21529(14) 0.90240(10) 0.0487(7) Uani 1 1 d . . . . . O17 O 0.62705(17) 0.10241(13) 0.94591(9) 0.0391(6) Uani 1 1 d . . . . . O18 O 0.61542(16) -0.02507(12) 0.88851(8) 0.0349(5) Uani 1 1 d . . . . . O19 O 0.55294(15) 0.56448(12) 0.70392(9) 0.0329(5) Uani 1 1 d . . . . . O20 O 0.51441(16) 0.68281(12) 0.68582(9) 0.0358(5) Uani 1 1 d . . . . . O21 O 0.33773(19) 0.67484(15) 0.65103(13) 0.0582(8) Uani 1 1 d . . . . . O22 O 0.28345(19) 0.52843(16) 0.58139(11) 0.0541(7) Uani 1 1 d . . . . . O23 O 0.32698(17) 0.40330(14) 0.52861(9) 0.0416(6) Uani 1 1 d . . . . . O24 O 0.42402(16) 0.35790(12) 0.59683(9) 0.0376(6) Uani 1 1 d . . . . . O25 O 0.19605(19) 0.36279(18) 0.67054(13) 0.0636(9) Uani 1 1 d . . . . . O26 O 0.0857(3) 0.4286(3) 0.69978(19) 0.1042(12) Uani 1 1 d . U . . . O27 O 0.0792(4) 0.4812(3) 0.8107(2) 0.1303(14) Uani 1 1 d . U . . . O28 O 0.1214(3) 0.3624(2) 0.85749(17) 0.0896(12) Uani 1 1 d . U . . . O29 O 0.15719(18) 0.22006(16) 0.85123(10) 0.0497(7) Uani 1 1 d . . . . . O30 O 0.24935(15) 0.20745(12) 0.76462(9) 0.0353(5) Uani 1 1 d . . . . . O31 O 0.37674(18) 0.40298(13) 0.87490(9) 0.0419(6) Uani 1 1 d . . . . . O32 O 0.3674(2) 0.52276(15) 0.93369(10) 0.0540(8) Uani 1 1 d . . . . . O33 O 0.4279(2) 0.67410(15) 0.89801(10) 0.0567(8) Uani 1 1 d . . . . . O34 O 0.5821(2) 0.65339(15) 0.85034(11) 0.0569(8) Uani 1 1 d . . . . . O35 O 0.70632(19) 0.57875(15) 0.82962(12) 0.0578(8) Uani 1 1 d . . . . . O36 O 0.61561(17) 0.42339(14) 0.80482(10) 0.0430(6) Uani 1 1 d . . . . . C1 C 0.6675(2) -0.06402(16) 0.76748(12) 0.0304(7) Uani 1 1 d . . . . . C2 C 0.7530(2) -0.06439(18) 0.79047(14) 0.0372(8) Uani 1 1 d . . . . . H2A H 0.800277 -0.040674 0.768379 0.045 Uiso 1 1 calc R U . . . H2B H 0.765963 -0.033838 0.826383 0.045 Uiso 1 1 calc R U . . . C3 C 0.8246(2) -0.1572(2) 0.80207(14) 0.0379(8) Uani 1 1 d . . . . . C4 C 0.8484(3) -0.2070(2) 0.76440(17) 0.0518(10) Uani 1 1 d . . . . . H4 H 0.813607 -0.227726 0.732204 0.062 Uiso 1 1 calc R U . . . C5 C 0.9221(3) -0.2267(3) 0.7731(2) 0.0685(13) Uani 1 1 d . . . . . H5 H 0.936945 -0.262571 0.747645 0.082 Uiso 1 1 calc R U . . . C6 C 0.9747(3) -0.1939(3) 0.8195(2) 0.0733(14) Uani 1 1 d . . . . . H6 H 1.027030 -0.205448 0.825041 0.088 Uiso 1 1 calc R U . . . C7 C 0.9508(3) -0.1448(2) 0.85720(17) 0.0527(10) Uani 1 1 d . . . . . H7 H 0.985935 -0.123870 0.889264 0.063 Uiso 1 1 calc R U . . . C8 C 0.8767(2) -0.1257(2) 0.84909(15) 0.0409(8) Uani 1 1 d . . . . . C9 C 0.9099(3) -0.0209(2) 0.92272(17) 0.0579(11) Uani 1 1 d . . . . . H9A H 0.966264 -0.001496 0.906978 0.070 Uiso 1 1 calc R U . . . H9B H 0.919318 -0.043066 0.954459 0.070 Uiso 1 1 calc R U . . . C10 C 0.8720(3) 0.0442(3) 0.93671(18) 0.0664(13) Uani 1 1 d . . . . . H10A H 0.810422 0.022314 0.944519 0.080 Uiso 1 1 calc R U . . . H10B H 0.904384 0.079720 0.968466 0.080 Uiso 1 1 calc R U . . . C11 C 0.8154(3) 0.1253(2) 0.89321(18) 0.0574(11) Uani 1 1 d . . . . . H11A H 0.825152 0.164791 0.925259 0.069 Uiso 1 1 calc R U . . . H11B H 0.756083 0.087770 0.892653 0.069 Uiso 1 1 calc R U . . . C12 C 0.8236(3) 0.1641(2) 0.84543(19) 0.0604(12) Uani 1 1 d . . . . . H12A H 0.828396 0.127526 0.814281 0.073 Uiso 1 1 calc R U . . . H12B H 0.771077 0.178942 0.839129 0.073 Uiso 1 1 calc R U . . . C13 C 0.9092(3) 0.2765(2) 0.8102(2) 0.0617(12) Uani 1 1 d . . . . . H13A H 0.941574 0.331847 0.823847 0.074 Uiso 1 1 calc R U . . . H13B H 0.850872 0.273814 0.796147 0.074 Uiso 1 1 calc R U . . . C14 C 0.9552(3) 0.2489(2) 0.76675(19) 0.0567(11) Uani 1 1 d . . . . . H14A H 0.971050 0.287279 0.742100 0.068 Uiso 1 1 calc R U . . . H14B H 1.009207 0.242297 0.780888 0.068 Uiso 1 1 calc R U . . . C15 C 0.9295(2) 0.1371(2) 0.69932(17) 0.0465(9) Uani 1 1 d . . . . . C16 C 1.0055(3) 0.1661(2) 0.67632(19) 0.0539(11) Uani 1 1 d . . . . . H16 H 1.042567 0.217722 0.688594 0.065 Uiso 1 1 calc R U . . . C17 C 1.0288(3) 0.1215(3) 0.6359(2) 0.0662(13) Uani 1 1 d . . . . . H17 H 1.081910 0.142305 0.620226 0.079 Uiso 1 1 calc R U . . . C18 C 0.9757(3) 0.0462(3) 0.6175(2) 0.0623(12) Uani 1 1 d . . . . . H18 H 0.993085 0.015241 0.589856 0.075 Uiso 1 1 calc R U . . . C19 C 0.8978(3) 0.0157(2) 0.63896(17) 0.0481(9) Uani 1 1 d . . . . . H19 H 0.861197 -0.035757 0.625811 0.058 Uiso 1 1 calc R U . . . C20 C 0.8729(2) 0.0599(2) 0.67941(15) 0.0420(8) Uani 1 1 d . . . . . C21 C 0.7358(2) -0.03725(19) 0.68280(14) 0.0391(8) Uani 1 1 d . . . . . H21A H 0.762465 -0.078624 0.684774 0.047 Uiso 1 1 calc R U . . . H21B H 0.717649 -0.038880 0.645509 0.047 Uiso 1 1 calc R U . . . C22 C 0.6583(2) -0.04924(16) 0.71602(12) 0.0301(7) Uani 1 1 d . . . . . C23 C 0.5800(2) -0.04434(16) 0.69666(12) 0.0289(7) Uani 1 1 d . . . . . C24 C 0.5702(2) -0.03055(18) 0.64019(12) 0.0332(7) Uani 1 1 d . . . . . H24A H 0.514698 -0.020460 0.633761 0.040 Uiso 1 1 calc R U . . . H24B H 0.618627 0.015002 0.633316 0.040 Uiso 1 1 calc R U . . . C25 C 0.5456(2) -0.10210(18) 0.55366(12) 0.0344(7) Uani 1 1 d . . . . . C26 C 0.4691(3) -0.15706(19) 0.53185(14) 0.0425(9) Uani 1 1 d . . . . . H26 H 0.433763 -0.191819 0.552715 0.051 Uiso 1 1 calc R U . . . C27 C 0.4436(3) -0.1616(2) 0.47905(14) 0.0475(10) Uani 1 1 d . . . . . H27 H 0.392085 -0.200909 0.463426 0.057 Uiso 1 1 calc R U . . . C28 C 0.4928(3) -0.1096(2) 0.44987(14) 0.0465(9) Uani 1 1 d . . . . . H28 H 0.473301 -0.110892 0.414514 0.056 Uiso 1 1 calc R U . . . C29 C 0.5707(3) -0.0549(2) 0.47106(13) 0.0402(8) Uani 1 1 d . . . . . H29 H 0.605591 -0.020171 0.449991 0.048 Uiso 1 1 calc R U . . . C30 C 0.5978(2) -0.05117(19) 0.52366(13) 0.0355(7) Uani 1 1 d . . . . . C31 C 0.7194(3) 0.0669(2) 0.52558(16) 0.0468(9) Uani 1 1 d . . . . . H31A H 0.676233 0.085550 0.508548 0.056 Uiso 1 1 calc R U . . . H31B H 0.758085 0.055237 0.498724 0.056 Uiso 1 1 calc R U . . . C32 C 0.7714(3) 0.1276(2) 0.56964(17) 0.0508(10) Uani 1 1 d . . . . . H32A H 0.808729 0.106143 0.589652 0.061 Uiso 1 1 calc R U . . . H32B H 0.809176 0.173122 0.555369 0.061 Uiso 1 1 calc R U . . . C33 C 0.7497(4) 0.1922(3) 0.6527(2) 0.0721(15) Uani 1 1 d . . . . . H33A H 0.793981 0.242070 0.648495 0.087 Uiso 1 1 calc R U . . . H33B H 0.778969 0.161612 0.670662 0.087 Uiso 1 1 calc R U . . . C34 C 0.6806(4) 0.2083(3) 0.68597(18) 0.0647(13) Uani 1 1 d . . . . . H34A H 0.631569 0.159561 0.685792 0.078 Uiso 1 1 calc R U . . . H34B H 0.704641 0.228793 0.722803 0.078 Uiso 1 1 calc R U . . . C35 C 0.5894(3) 0.2872(2) 0.69599(19) 0.0622(13) Uani 1 1 d . . . . . H35A H 0.602541 0.344240 0.698254 0.075 Uiso 1 1 calc R U . . . H35B H 0.595173 0.275801 0.732167 0.075 Uiso 1 1 calc R U . . . C36 C 0.4982(3) 0.2470(2) 0.67364(18) 0.0575(12) Uani 1 1 d . . . . . H36A H 0.458958 0.273175 0.691054 0.069 Uiso 1 1 calc R U . . . H36B H 0.493997 0.249279 0.635444 0.069 Uiso 1 1 calc R U . . . C37 C 0.3944(3) 0.1197(2) 0.66083(13) 0.0390(8) Uani 1 1 d . . . . . C38 C 0.3352(3) 0.1404(3) 0.63128(15) 0.0504(10) Uani 1 1 d . . . . . H38 H 0.347666 0.193036 0.626067 0.061 Uiso 1 1 calc R U . . . C39 C 0.2579(3) 0.0849(3) 0.60920(15) 0.0553(11) Uani 1 1 d . . . . . H39 H 0.218946 0.099299 0.587809 0.066 Uiso 1 1 calc R U . . . C40 C 0.2378(3) 0.0093(3) 0.61830(15) 0.0513(10) Uani 1 1 d . . . . . H40 H 0.184308 -0.028202 0.603659 0.062 Uiso 1 1 calc R U . . . C41 C 0.2952(3) -0.0130(2) 0.64888(14) 0.0429(9) Uani 1 1 d . . . . . H41 H 0.280946 -0.065281 0.655295 0.051 Uiso 1 1 calc R U . . . C42 C 0.3729(2) 0.04197(19) 0.66968(13) 0.0343(7) Uani 1 1 d . . . . . C43 C 0.4244(2) -0.05120(17) 0.70545(13) 0.0324(7) Uani 1 1 d . . . . . H43A H 0.407681 -0.085213 0.670796 0.039 Uiso 1 1 calc R U . . . H43B H 0.377752 -0.069278 0.729250 0.039 Uiso 1 1 calc R U . . . C44 C 0.5086(2) -0.05500(15) 0.72804(12) 0.0275(7) Uani 1 1 d . . . . . C45 C 0.5170(2) -0.07043(16) 0.77900(12) 0.0289(7) Uani 1 1 d . . . . . C46 C 0.4444(2) -0.07427(18) 0.81532(13) 0.0338(7) Uani 1 1 d . . . . . H46A H 0.465885 -0.072731 0.851938 0.041 Uiso 1 1 calc R U . . . H46B H 0.424091 -0.028780 0.814374 0.041 Uiso 1 1 calc R U . . . C47 C 0.3075(2) -0.1562(2) 0.83291(14) 0.0372(8) Uani 1 1 d . . . . . C48 C 0.2859(3) -0.2223(2) 0.85671(17) 0.0516(10) Uani 1 1 d . . . . . H48 H 0.317644 -0.257849 0.850311 0.062 Uiso 1 1 calc R U . . . C49 C 0.2184(3) -0.2371(3) 0.8899(2) 0.0619(12) Uani 1 1 d . . . . . H49 H 0.203319 -0.283035 0.905694 0.074 Uiso 1 1 calc R U . . . C50 C 0.1733(3) -0.1848(3) 0.8996(2) 0.0624(12) Uani 1 1 d . . . . . H50 H 0.127601 -0.194213 0.922776 0.075 Uiso 1 1 calc R U . . . C51 C 0.1940(3) -0.1192(3) 0.87614(17) 0.0526(10) Uani 1 1 d . . . . . H51 H 0.162918 -0.083199 0.883232 0.063 Uiso 1 1 calc R U . . . C52 C 0.2598(2) -0.1051(2) 0.84228(14) 0.0396(8) Uani 1 1 d . . . . . C53 C 0.2609(3) 0.0257(2) 0.83640(17) 0.0478(9) Uani 1 1 d . . . . . H53A H 0.263621 0.032165 0.875353 0.057 Uiso 1 1 calc R U . . . H53B H 0.201669 0.021862 0.823280 0.057 Uiso 1 1 calc R U . . . C54 C 0.3275(3) 0.0934(2) 0.81838(16) 0.0489(10) Uani 1 1 d . . . . . H54A H 0.330233 0.083034 0.779716 0.059 Uiso 1 1 calc R U . . . H54B H 0.311261 0.141284 0.827177 0.059 Uiso 1 1 calc R U . . . C55 C 0.4790(3) 0.1548(2) 0.82193(14) 0.0419(8) Uani 1 1 d . . . . . H55A H 0.469442 0.205630 0.822116 0.050 Uiso 1 1 calc R U . . . H55B H 0.482728 0.132665 0.784958 0.050 Uiso 1 1 calc R U . . . C56 C 0.5621(3) 0.1662(2) 0.85337(14) 0.0431(9) Uani 1 1 d . . . . . H56A H 0.565505 0.115249 0.860012 0.052 Uiso 1 1 calc R U . . . H56B H 0.612386 0.190887 0.833665 0.052 Uiso 1 1 calc R U . . . C57 C 0.6408(3) 0.2318(2) 0.93581(14) 0.0470(10) Uani 1 1 d . . . . . H57A H 0.655523 0.285485 0.955328 0.056 Uiso 1 1 calc R U . . . H57B H 0.689411 0.229894 0.913704 0.056 Uiso 1 1 calc R U . . . C58 C 0.6327(3) 0.1763(2) 0.97466(14) 0.0436(9) Uani 1 1 d . . . . . H58A H 0.684014 0.195015 1.000387 0.052 Uiso 1 1 calc R U . . . H58B H 0.579982 0.172279 0.994109 0.052 Uiso 1 1 calc R U . . . C59 C 0.6171(2) 0.04137(19) 0.97271(13) 0.0337(7) Uani 1 1 d . . . . . C60 C 0.6129(2) 0.0446(2) 1.02680(13) 0.0389(8) Uani 1 1 d . . . . . H60 H 0.617697 0.092467 1.048605 0.047 Uiso 1 1 calc R U . . . C61 C 0.6015(3) -0.0227(2) 1.04871(13) 0.0441(9) Uani 1 1 d . . . . . H61 H 0.596995 -0.020648 1.085630 0.053 Uiso 1 1 calc R U . . . C62 C 0.5966(3) -0.0919(2) 1.01843(15) 0.0442(9) Uani 1 1 d . . . . . H62 H 0.589382 -0.137160 1.034283 0.053 Uiso 1 1 calc R U . . . C63 C 0.6022(2) -0.0955(2) 0.96419(14) 0.0379(8) Uani 1 1 d . . . . . H63 H 0.599716 -0.143288 0.943082 0.045 Uiso 1 1 calc R U . . . C64 C 0.6113(2) -0.02987(19) 0.94090(12) 0.0311(7) Uani 1 1 d . . . . . C65 C 0.6033(2) -0.09578(18) 0.85313(12) 0.0355(8) Uani 1 1 d . . . . . H65A H 0.549962 -0.136678 0.860185 0.043 Uiso 1 1 calc R U . . . H65B H 0.653515 -0.114616 0.857261 0.043 Uiso 1 1 calc R U . . . C66 C 0.5953(2) -0.07730(16) 0.79844(12) 0.0300(7) Uani 1 1 d . . . . . C67 C 0.4827(2) 0.43879(16) 0.72483(12) 0.0290(7) Uani 1 1 d . . . . . C68 C 0.5681(2) 0.49353(17) 0.71288(14) 0.0336(7) Uani 1 1 d . . . . . H68A H 0.611779 0.504402 0.742859 0.040 Uiso 1 1 calc R U . . . H68B H 0.589846 0.470319 0.681180 0.040 Uiso 1 1 calc R U . . . C69 C 0.6168(2) 0.61716(17) 0.68176(12) 0.0327(7) Uani 1 1 d . . . . . C70 C 0.6945(2) 0.6092(2) 0.66812(14) 0.0396(8) Uani 1 1 d . . . . . H70 H 0.709085 0.564963 0.675066 0.048 Uiso 1 1 calc R U . . . C71 C 0.7533(3) 0.6667(2) 0.64366(15) 0.0431(9) Uani 1 1 d . . . . . H71 H 0.807041 0.660852 0.633571 0.052 Uiso 1 1 calc R U . . . C72 C 0.7326(3) 0.7305(2) 0.63465(15) 0.0469(10) Uani 1 1 d . . . . . H72 H 0.772222 0.769261 0.618313 0.056 Uiso 1 1 calc R U . . . C73 C 0.6541(3) 0.73959(19) 0.64907(13) 0.0401(9) Uani 1 1 d . . . . . H73 H 0.641034 0.784992 0.643205 0.048 Uiso 1 1 calc R U . . . C74 C 0.5949(2) 0.68309(17) 0.67188(12) 0.0338(8) Uani 1 1 d . . . . . C75 C 0.4889(3) 0.74801(18) 0.67727(15) 0.0433(9) Uani 1 1 d . . . . . H75A H 0.494848 0.756017 0.640073 0.052 Uiso 1 1 calc R U . . . H75B H 0.526339 0.795785 0.700057 0.052 Uiso 1 1 calc R U . . . C76 C 0.3965(3) 0.7317(2) 0.69017(18) 0.0561(11) Uani 1 1 d . . . . . H76A H 0.389279 0.712959 0.724588 0.067 Uiso 1 1 calc R U . . . H76B H 0.382026 0.780756 0.693444 0.067 Uiso 1 1 calc R U . . . C77 C 0.3006(4) 0.6032(2) 0.66742(19) 0.0748(16) Uani 1 1 d . . . . . H77A H 0.269096 0.609526 0.699365 0.090 Uiso 1 1 calc R U . . . H77B H 0.346223 0.580543 0.675835 0.090 Uiso 1 1 calc R U . . . C78 C 0.2384(4) 0.5505(3) 0.6229(2) 0.087(2) Uani 1 1 d . . . . . H78A H 0.201187 0.503437 0.635840 0.104 Uiso 1 1 calc R U . . . H78B H 0.200201 0.578099 0.610209 0.104 Uiso 1 1 calc R U . . . C79 C 0.2321(3) 0.4770(2) 0.53775(17) 0.0524(10) Uani 1 1 d . . . . . H79A H 0.199950 0.504594 0.519121 0.063 Uiso 1 1 calc R U . . . H79B H 0.189123 0.432455 0.550217 0.063 Uiso 1 1 calc R U . . . C80 C 0.2873(3) 0.4482(2) 0.50136(15) 0.0448(9) Uani 1 1 d . . . . . H80A H 0.251825 0.415280 0.469638 0.054 Uiso 1 1 calc R U . . . H80B H 0.332542 0.492470 0.490148 0.054 Uiso 1 1 calc R U . . . C81 C 0.4026(3) 0.39438(18) 0.51171(13) 0.0386(8) Uani 1 1 d . . . . . C82 C 0.4321(3) 0.4045(2) 0.46194(13) 0.0428(9) Uani 1 1 d . . . . . H82 H 0.400004 0.421523 0.437625 0.051 Uiso 1 1 calc R U . . . C83 C 0.5067(3) 0.3902(2) 0.44771(15) 0.0477(10) Uani 1 1 d . . . . . H83 H 0.526490 0.398331 0.413872 0.057 Uiso 1 1 calc R U . . . C84 C 0.5541(3) 0.3636(2) 0.48238(16) 0.0480(10) Uani 1 1 d . . . . . H84 H 0.605328 0.352774 0.472155 0.058 Uiso 1 1 calc R U . . . C85 C 0.5251(3) 0.35334(19) 0.53189(15) 0.0427(9) Uani 1 1 d . . . . . H85 H 0.556428 0.334758 0.555691 0.051 Uiso 1 1 calc R U . . . C86 C 0.4517(3) 0.36973(17) 0.54689(13) 0.0368(8) Uani 1 1 d . . . . . C87 C 0.4266(2) 0.42887(17) 0.63096(12) 0.0327(7) Uani 1 1 d . . . . . H87A H 0.379482 0.447905 0.619577 0.039 Uiso 1 1 calc R U . . . H87B H 0.483042 0.470023 0.629866 0.039 Uiso 1 1 calc R U . . . C88 C 0.4149(2) 0.40918(17) 0.68569(12) 0.0295(7) Uani 1 1 d . . . . . C89 C 0.3348(2) 0.35760(18) 0.69637(13) 0.0319(7) Uani 1 1 d . . . . . C90 C 0.2612(2) 0.3272(2) 0.65482(16) 0.0461(9) Uani 1 1 d . . . . . H90A H 0.281852 0.340741 0.620392 0.055 Uiso 1 1 calc R U . . . H90B H 0.236609 0.269749 0.651447 0.055 Uiso 1 1 calc R U . . . C91 C 0.1224(3) 0.3442(3) 0.6344(2) 0.0655(12) Uani 1 1 d . U . . . C92 C 0.1127(5) 0.2988(4) 0.5896(3) 0.0990(17) Uani 1 1 d . U . . . H92 H 0.154154 0.274194 0.578581 0.119 Uiso 1 1 calc R U . . . C93 C 0.0294(5) 0.2876(4) 0.5554(3) 0.1092(16) Uani 1 1 d . U . . . H93 H 0.014340 0.257351 0.521302 0.131 Uiso 1 1 calc R U . . . C94 C -0.0197(5) 0.3272(5) 0.5810(3) 0.1129(16) Uani 1 1 d . U . . . H94 H -0.073230 0.318297 0.561471 0.135 Uiso 1 1 calc R U . . . C95 C -0.0134(5) 0.3705(5) 0.6217(3) 0.1122(16) Uani 1 1 d . U . . . H95 H -0.056682 0.393967 0.630790 0.135 Uiso 1 1 calc R U . . . C96 C 0.0662(5) 0.3854(4) 0.6573(3) 0.0984(14) Uani 1 1 d . U . . . C97 C 0.0302(5) 0.4730(5) 0.7245(3) 0.1200(16) Uani 1 1 d . U . . . H97A H 0.017258 0.504855 0.699313 0.144 Uiso 1 1 calc R U . . . H97B H -0.025645 0.435804 0.732027 0.144 Uiso 1 1 calc R U . . . C98 C 0.0668(6) 0.5182(5) 0.7677(3) 0.1302(17) Uani 1 1 d . U . . . H98A H 0.031185 0.551898 0.778765 0.156 Uiso 1 1 calc R U . . . H98B H 0.124259 0.552618 0.760004 0.156 Uiso 1 1 calc R U . . . C99 C 0.1637(5) 0.4681(5) 0.8139(3) 0.1172(17) Uani 1 1 d . U . . . H99A H 0.165949 0.428621 0.783870 0.141 Uiso 1 1 calc R U . . . H99B H 0.210677 0.517243 0.811453 0.141 Uiso 1 1 calc R U . . . C100 C 0.1769(5) 0.4422(4) 0.8617(3) 0.1100(18) Uani 1 1 d . U . . . H10C H 0.161985 0.474874 0.891675 0.132 Uiso 1 1 calc R U . . . H10D H 0.238579 0.445640 0.867517 0.132 Uiso 1 1 calc R U . . . C101 C 0.1343(4) 0.3293(4) 0.9014(3) 0.100(2) Uani 1 1 d . . . . . H10E H 0.103243 0.346540 0.930897 0.120 Uiso 1 1 calc R U . . . H10F H 0.197016 0.346699 0.912633 0.120 Uiso 1 1 calc R U . . . C102 C 0.1005(3) 0.2414(3) 0.88761(19) 0.0709(14) Uani 1 1 d . . . . . H10G H 0.100843 0.217060 0.919639 0.085 Uiso 1 1 calc R U . . . H10H H 0.040258 0.223886 0.871413 0.085 Uiso 1 1 calc R U . . . C103 C 0.1251(3) 0.1544(2) 0.81461(16) 0.0444(9) Uani 1 1 d . . . . . C104 C 0.0496(3) 0.0938(3) 0.81894(19) 0.0591(12) Uani 1 1 d . . . . . H104 H 0.014802 0.097824 0.847725 0.071 Uiso 1 1 calc R U . . . C105 C 0.0253(3) 0.0279(3) 0.7813(2) 0.0690(14) Uani 1 1 d . . . . . H105 H -0.026366 -0.013305 0.784524 0.083 Uiso 1 1 calc R U . . . C106 C 0.0750(3) 0.0205(3) 0.7388(2) 0.0655(13) Uani 1 1 d . . . . . H106 H 0.058694 -0.025920 0.713752 0.079 Uiso 1 1 calc R U . . . C107 C 0.1485(3) 0.0820(2) 0.73368(17) 0.0503(10) Uani 1 1 d . . . . . H107 H 0.182510 0.078300 0.704491 0.060 Uiso 1 1 calc R U . . . C108 C 0.1727(2) 0.1488(2) 0.77077(14) 0.0377(8) Uani 1 1 d . . . . . C109 C 0.2380(2) 0.2809(2) 0.75885(16) 0.0399(8) Uani 1 1 d . . . . . H10I H 0.219013 0.303373 0.791912 0.048 Uiso 1 1 calc R U . . . H10J H 0.192904 0.273161 0.730164 0.048 Uiso 1 1 calc R U . . . C110 C 0.3234(2) 0.33531(17) 0.74615(13) 0.0304(7) Uani 1 1 d . . . . . C111 C 0.3925(2) 0.36299(17) 0.78514(12) 0.0303(7) Uani 1 1 d . . . . . C112 C 0.3830(3) 0.33852(19) 0.83855(13) 0.0369(8) Uani 1 1 d . . . . . H11C H 0.330117 0.292825 0.837959 0.044 Uiso 1 1 calc R U . . . H11D H 0.434009 0.324003 0.849125 0.044 Uiso 1 1 calc R U . . . C113 C 0.3838(3) 0.4001(2) 0.92833(14) 0.0418(9) Uani 1 1 d . . . . . C114 C 0.3961(3) 0.3395(2) 0.94953(15) 0.0494(10) Uani 1 1 d . . . . . H114 H 0.398903 0.294201 0.927487 0.059 Uiso 1 1 calc R U . . . C115 C 0.4047(3) 0.3458(2) 1.00490(15) 0.0562(11) Uani 1 1 d . . . . . H115 H 0.412899 0.304234 1.020385 0.067 Uiso 1 1 calc R U . . . C116 C 0.4013(3) 0.4103(3) 1.03586(16) 0.0640(13) Uani 1 1 d . . . . . H116 H 0.408499 0.414068 1.073024 0.077 Uiso 1 1 calc R U . . . C117 C 0.3875(3) 0.4720(3) 1.01456(14) 0.0566(11) Uani 1 1 d . . . . . H117 H 0.383594 0.516719 1.036841 0.068 Uiso 1 1 calc R U . . . C118 C 0.3795(3) 0.4666(2) 0.96006(14) 0.0465(9) Uani 1 1 d . . . . . C119 C 0.3625(3) 0.5932(2) 0.96379(15) 0.0552(11) Uani 1 1 d . . . . . H11E H 0.415768 0.619009 0.987467 0.066 Uiso 1 1 calc R U . . . H11F H 0.311730 0.581640 0.985486 0.066 Uiso 1 1 calc R U . . . C120 C 0.3533(3) 0.6449(2) 0.92501(17) 0.0585(12) Uani 1 1 d . . . . . H12C H 0.304249 0.615115 0.898894 0.070 Uiso 1 1 calc R U . . . H12D H 0.338320 0.689455 0.944045 0.070 Uiso 1 1 calc R U . . . C121 C 0.4300(3) 0.6283(2) 0.84829(15) 0.0538(11) Uani 1 1 d . . . . . H12E H 0.378960 0.624111 0.824845 0.065 Uiso 1 1 calc R U . . . H12F H 0.427204 0.575026 0.853594 0.065 Uiso 1 1 calc R U . . . C122 C 0.5117(3) 0.6654(2) 0.82331(15) 0.0570(12) Uani 1 1 d . . . . . H12G H 0.506871 0.642092 0.785744 0.068 Uiso 1 1 calc R U . . . H12H H 0.521439 0.722010 0.825256 0.068 Uiso 1 1 calc R U . . . C123 C 0.6629(3) 0.6904(2) 0.83184(16) 0.0563(12) Uani 1 1 d . . . . . H12I H 0.679979 0.747404 0.843353 0.068 Uiso 1 1 calc R U . . . H12J H 0.659098 0.680256 0.792853 0.068 Uiso 1 1 calc R U . . . C124 C 0.7296(3) 0.6592(2) 0.85342(18) 0.0653(14) Uani 1 1 d . . . . . H12K H 0.788470 0.688795 0.844407 0.078 Uiso 1 1 calc R U . . . H12L H 0.729175 0.663667 0.892233 0.078 Uiso 1 1 calc R U . . . C125 C 0.7319(3) 0.5291(2) 0.85609(18) 0.0590(12) Uani 1 1 d . . . . . C126 C 0.8020(4) 0.5516(4) 0.8927(2) 0.0807(15) Uani 1 1 d . U . . . H126 H 0.833952 0.605430 0.902418 0.097 Uiso 1 1 calc R U . . . C127 C 0.8259(5) 0.4973(4) 0.9154(3) 0.0978(19) Uani 1 1 d . U . . . H127 H 0.874749 0.513820 0.940275 0.117 Uiso 1 1 calc R U . . . C128 C 0.7800(4) 0.4187(4) 0.9025(2) 0.0867(16) Uani 1 1 d . U . . . H128 H 0.796253 0.381035 0.918407 0.104 Uiso 1 1 calc R U . . . C129 C 0.7093(3) 0.3963(3) 0.8655(2) 0.0694(13) Uani 1 1 d . U . . . H129 H 0.677579 0.342487 0.855837 0.083 Uiso 1 1 calc R U . . . C130 C 0.6844(3) 0.4497(2) 0.84278(18) 0.0549(11) Uani 1 1 d . . . . . C131 C 0.5434(2) 0.45191(19) 0.81753(14) 0.0380(8) Uani 1 1 d . . . . . H13C H 0.562705 0.509445 0.820496 0.046 Uiso 1 1 calc R U . . . H13D H 0.522246 0.437733 0.851721 0.046 Uiso 1 1 calc R U . . . C132 C 0.4719(2) 0.41636(16) 0.77500(12) 0.0300(7) Uani 1 1 d . . . . . 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 O1 0.0376(14) 0.0253(11) 0.0496(14) 0.0062(10) 0.0029(11) 0.0113(10) O2 0.0493(16) 0.0413(13) 0.0385(13) -0.0009(11) -0.0003(11) 0.0149(12) O3 0.065(2) 0.0439(15) 0.075(2) 0.0099(15) 0.0335(16) 0.0181(15) O4 0.0544(18) 0.0361(14) 0.0728(19) 0.0002(14) -0.0035(15) -0.0010(13) O5 0.0442(16) 0.0313(13) 0.0635(17) 0.0029(12) 0.0065(13) 0.0012(11) O6 0.0392(14) 0.0268(11) 0.0481(14) 0.0033(10) 0.0123(11) 0.0008(10) O7 0.0537(15) 0.0208(10) 0.0298(11) -0.0002(9) 0.0052(10) 0.0169(10) O8 0.0506(16) 0.0366(13) 0.0368(12) 0.0081(11) 0.0108(11) 0.0150(12) O9 0.0653(19) 0.0440(15) 0.0490(15) -0.0032(12) -0.0034(13) 0.0236(14) O10 0.076(2) 0.0390(14) 0.0617(18) 0.0192(13) 0.0164(15) 0.0284(14) O11 0.0690(18) 0.0254(11) 0.0399(13) 0.0063(10) 0.0103(12) 0.0241(12) O12 0.0488(15) 0.0235(10) 0.0364(12) 0.0023(9) -0.0004(10) 0.0196(10) O13 0.0444(15) 0.0266(11) 0.0386(12) 0.0044(10) 0.0102(11) 0.0097(10) O14 0.0523(16) 0.0402(13) 0.0477(14) 0.0102(11) 0.0073(12) 0.0260(12) O15 0.0564(17) 0.0430(14) 0.0441(14) 0.0139(12) 0.0005(12) 0.0240(13) O16 0.072(2) 0.0377(13) 0.0401(13) -0.0028(11) 0.0031(13) 0.0276(13) O17 0.0573(16) 0.0308(12) 0.0301(11) -0.0037(10) 0.0057(11) 0.0191(11) O18 0.0543(15) 0.0254(11) 0.0271(11) 0.0019(9) 0.0080(10) 0.0163(10) O19 0.0433(14) 0.0212(10) 0.0371(12) 0.0064(9) 0.0140(10) 0.0126(10) O20 0.0457(15) 0.0211(10) 0.0437(13) 0.0055(9) 0.0100(11) 0.0143(10) O21 0.0592(19) 0.0350(14) 0.079(2) 0.0170(14) -0.0029(15) 0.0101(13) O22 0.0595(18) 0.0454(15) 0.0574(16) -0.0015(13) 0.0156(14) 0.0202(14) O23 0.0561(17) 0.0363(13) 0.0359(12) 0.0061(10) 0.0026(11) 0.0198(12) O24 0.0573(16) 0.0213(10) 0.0347(12) 0.0022(9) 0.0098(11) 0.0140(10) O25 0.0436(17) 0.069(2) 0.088(2) 0.0392(18) -0.0026(15) 0.0220(15) O26 0.1036(14) 0.1044(14) 0.1089(14) 0.0225(9) 0.0083(9) 0.0371(9) O27 0.1287(16) 0.1300(17) 0.1354(17) 0.0205(10) 0.0119(9) 0.0462(10) O28 0.0880(14) 0.0880(14) 0.0937(14) 0.0120(9) 0.0064(9) 0.0305(9) O29 0.0474(16) 0.0557(16) 0.0467(15) 0.0055(13) 0.0170(12) 0.0177(13) O30 0.0325(13) 0.0277(11) 0.0479(13) 0.0089(10) 0.0104(10) 0.0110(10) O31 0.0698(18) 0.0329(12) 0.0295(12) 0.0033(10) 0.0098(11) 0.0262(12) O32 0.100(2) 0.0392(14) 0.0312(13) 0.0021(11) 0.0116(14) 0.0351(15) O33 0.098(2) 0.0339(13) 0.0400(14) -0.0063(11) 0.0109(15) 0.0284(15) O34 0.083(2) 0.0363(14) 0.0499(16) 0.0162(12) 0.0035(15) 0.0133(14) O35 0.0639(19) 0.0304(13) 0.0683(18) 0.0096(13) -0.0205(15) 0.0009(13) O36 0.0439(15) 0.0301(12) 0.0542(15) 0.0047(11) -0.0042(12) 0.0124(11) C1 0.0406(19) 0.0176(13) 0.0336(16) 0.0005(12) 0.0019(14) 0.0118(13) C2 0.039(2) 0.0207(14) 0.0480(19) 0.0004(14) 0.0014(15) 0.0062(14) C3 0.040(2) 0.0319(16) 0.0419(18) 0.0039(15) 0.0067(15) 0.0120(15) C4 0.056(3) 0.047(2) 0.054(2) -0.0072(18) 0.0029(19) 0.025(2) C5 0.060(3) 0.074(3) 0.077(3) -0.014(3) 0.003(2) 0.041(3) C6 0.064(3) 0.088(4) 0.076(3) -0.008(3) -0.002(3) 0.046(3) C7 0.049(2) 0.055(2) 0.058(2) 0.005(2) -0.0052(19) 0.024(2) C8 0.044(2) 0.0358(18) 0.046(2) 0.0032(16) 0.0029(16) 0.0183(16) C9 0.065(3) 0.046(2) 0.049(2) -0.0101(19) -0.009(2) 0.008(2) C10 0.075(3) 0.049(2) 0.058(3) -0.012(2) 0.006(2) 0.006(2) C11 0.047(3) 0.048(2) 0.071(3) -0.007(2) 0.020(2) 0.012(2) C12 0.046(3) 0.046(2) 0.075(3) -0.002(2) 0.002(2) 0.0009(19) C13 0.065(3) 0.0292(19) 0.084(3) 0.001(2) -0.001(2) 0.0099(19) C14 0.053(3) 0.0298(18) 0.077(3) 0.0094(19) -0.006(2) -0.0020(18) C15 0.035(2) 0.0376(19) 0.069(3) 0.0223(19) 0.0091(18) 0.0080(16) C16 0.044(2) 0.044(2) 0.075(3) 0.023(2) 0.010(2) 0.0087(19) C17 0.052(3) 0.065(3) 0.087(3) 0.027(3) 0.029(2) 0.018(2) C18 0.061(3) 0.060(3) 0.074(3) 0.020(2) 0.028(2) 0.024(2) C19 0.044(2) 0.047(2) 0.061(2) 0.0189(19) 0.0142(19) 0.0211(18) C20 0.039(2) 0.0406(19) 0.050(2) 0.0175(17) 0.0096(16) 0.0121(16) C21 0.042(2) 0.0286(16) 0.0407(18) -0.0047(14) 0.0095(15) 0.0072(15) C22 0.0362(18) 0.0163(13) 0.0354(16) -0.0028(12) 0.0064(14) 0.0078(12) C23 0.0437(19) 0.0147(12) 0.0285(15) 0.0007(11) 0.0059(13) 0.0108(13) C24 0.049(2) 0.0236(14) 0.0294(15) -0.0003(12) 0.0087(14) 0.0168(14) C25 0.055(2) 0.0281(15) 0.0272(15) -0.0008(13) 0.0039(14) 0.0254(15) C26 0.063(3) 0.0244(15) 0.0401(18) 0.0010(14) 0.0037(17) 0.0165(16) C27 0.070(3) 0.0351(18) 0.0404(19) -0.0056(16) -0.0043(18) 0.0263(19) C28 0.072(3) 0.045(2) 0.0336(18) -0.0010(16) 0.0002(18) 0.038(2) C29 0.059(2) 0.0406(18) 0.0305(16) 0.0020(15) 0.0114(16) 0.0306(18) C30 0.047(2) 0.0330(16) 0.0347(16) 0.0017(14) 0.0105(15) 0.0256(16) C31 0.056(3) 0.0367(19) 0.049(2) 0.0134(17) 0.0170(18) 0.0133(18) C32 0.055(3) 0.040(2) 0.058(2) 0.0128(18) 0.010(2) 0.0134(19) C33 0.081(3) 0.056(3) 0.077(3) -0.022(2) -0.033(3) 0.035(3) C34 0.100(4) 0.050(2) 0.051(2) -0.004(2) -0.001(2) 0.040(3) C35 0.088(4) 0.0272(18) 0.068(3) -0.0032(18) 0.020(3) 0.018(2) C36 0.093(4) 0.0279(18) 0.067(3) 0.0148(18) 0.028(2) 0.035(2) C37 0.060(2) 0.0401(18) 0.0311(16) 0.0086(15) 0.0151(16) 0.0334(18) C38 0.075(3) 0.058(2) 0.041(2) 0.0165(18) 0.015(2) 0.049(2) C39 0.056(3) 0.094(3) 0.038(2) 0.013(2) 0.0107(18) 0.053(3) C40 0.045(2) 0.075(3) 0.042(2) 0.008(2) 0.0098(17) 0.032(2) C41 0.048(2) 0.044(2) 0.0396(18) 0.0012(16) 0.0045(16) 0.0217(18) C42 0.048(2) 0.0365(17) 0.0293(16) 0.0043(14) 0.0101(14) 0.0287(16) C43 0.042(2) 0.0221(14) 0.0357(17) 0.0021(13) 0.0042(14) 0.0157(14) C44 0.0432(19) 0.0126(12) 0.0282(14) 0.0013(11) 0.0064(13) 0.0118(12) C45 0.0399(19) 0.0179(13) 0.0309(15) -0.0006(12) 0.0102(13) 0.0136(13) C46 0.0389(19) 0.0257(15) 0.0356(16) -0.0011(13) 0.0124(14) 0.0106(14) C47 0.0356(19) 0.0367(17) 0.0421(19) 0.0088(15) 0.0031(15) 0.0143(15) C48 0.054(3) 0.043(2) 0.062(3) 0.0164(19) 0.007(2) 0.0178(19) C49 0.050(3) 0.062(3) 0.080(3) 0.039(2) 0.018(2) 0.012(2) C50 0.040(2) 0.076(3) 0.075(3) 0.023(3) 0.018(2) 0.018(2) C51 0.042(2) 0.061(3) 0.062(3) 0.012(2) 0.0117(19) 0.024(2) C52 0.037(2) 0.0445(19) 0.0422(19) 0.0048(16) 0.0016(15) 0.0210(16) C53 0.050(2) 0.049(2) 0.054(2) 0.0042(18) 0.0079(18) 0.0315(19) C54 0.060(3) 0.049(2) 0.051(2) 0.0106(18) -0.0018(19) 0.034(2) C55 0.055(2) 0.0383(18) 0.0386(18) 0.0039(15) 0.0039(16) 0.0245(17) C56 0.060(2) 0.0325(17) 0.0372(18) -0.0062(15) -0.0025(17) 0.0203(17) C57 0.070(3) 0.0311(17) 0.0372(18) -0.0071(15) -0.0002(18) 0.0184(18) C58 0.062(3) 0.0360(18) 0.0354(18) -0.0052(15) 0.0049(17) 0.0236(18) C59 0.0388(19) 0.0343(16) 0.0305(16) 0.0022(14) 0.0035(14) 0.0165(15) C60 0.046(2) 0.048(2) 0.0285(16) 0.0011(15) 0.0087(14) 0.0248(17) C61 0.052(2) 0.063(2) 0.0252(16) 0.0062(16) 0.0079(15) 0.029(2) C62 0.058(2) 0.048(2) 0.0405(19) 0.0193(17) 0.0139(17) 0.0311(19) C63 0.047(2) 0.0351(17) 0.0363(17) 0.0039(14) 0.0053(15) 0.0203(16) C64 0.0365(18) 0.0336(16) 0.0249(14) 0.0044(13) 0.0063(13) 0.0136(14) C65 0.052(2) 0.0259(15) 0.0307(16) 0.0042(13) 0.0031(15) 0.0151(15) C66 0.0427(19) 0.0159(12) 0.0311(15) -0.0031(11) 0.0045(14) 0.0119(13) C67 0.0366(18) 0.0191(13) 0.0342(16) 0.0005(12) 0.0077(13) 0.0140(13) C68 0.042(2) 0.0220(14) 0.0398(18) 0.0082(13) 0.0099(15) 0.0123(14) C69 0.044(2) 0.0200(13) 0.0303(15) -0.0014(12) 0.0080(14) 0.0063(13) C70 0.045(2) 0.0296(16) 0.0418(18) -0.0001(14) 0.0090(16) 0.0101(15) C71 0.038(2) 0.0371(18) 0.046(2) 0.0005(16) 0.0066(16) 0.0025(16) C72 0.047(2) 0.041(2) 0.0427(19) 0.0099(17) 0.0089(17) -0.0015(17) C73 0.055(2) 0.0232(15) 0.0362(17) 0.0029(14) 0.0027(16) 0.0048(15) C74 0.050(2) 0.0194(13) 0.0299(16) -0.0010(12) 0.0016(14) 0.0099(14) C75 0.068(3) 0.0154(14) 0.050(2) 0.0029(14) 0.0050(18) 0.0188(15) C76 0.069(3) 0.041(2) 0.063(3) -0.0041(19) 0.002(2) 0.030(2) C77 0.118(5) 0.033(2) 0.068(3) 0.001(2) 0.042(3) 0.017(2) C78 0.076(4) 0.038(2) 0.124(5) -0.020(3) 0.055(3) -0.004(2) C79 0.058(3) 0.0351(19) 0.067(3) 0.0116(19) -0.004(2) 0.0172(18) C80 0.056(2) 0.0353(18) 0.043(2) 0.0075(16) -0.0028(17) 0.0142(17) C81 0.060(2) 0.0189(14) 0.0332(17) -0.0016(13) 0.0082(16) 0.0094(15) C82 0.062(3) 0.0302(17) 0.0308(17) 0.0008(14) -0.0038(17) 0.0095(17) C83 0.062(3) 0.0333(18) 0.0362(18) -0.0068(15) 0.0118(18) 0.0039(18) C84 0.054(3) 0.0346(18) 0.054(2) 0.0017(17) 0.0147(19) 0.0126(18) C85 0.060(3) 0.0253(16) 0.045(2) -0.0009(14) 0.0076(17) 0.0183(16) C86 0.055(2) 0.0162(13) 0.0361(17) -0.0009(12) 0.0087(16) 0.0097(14) C87 0.049(2) 0.0223(14) 0.0299(15) 0.0022(12) 0.0109(14) 0.0158(14) C88 0.0369(18) 0.0209(13) 0.0349(16) 0.0035(12) 0.0058(13) 0.0154(13) C89 0.0354(18) 0.0259(15) 0.0381(17) 0.0029(13) 0.0062(14) 0.0157(14) C90 0.039(2) 0.046(2) 0.051(2) 0.0115(18) 0.0017(17) 0.0090(17) C91 0.0646(15) 0.0641(15) 0.0682(15) 0.0160(10) 0.0039(9) 0.0192(9) C92 0.0991(18) 0.0976(19) 0.1002(19) 0.0198(10) 0.0046(9) 0.0301(11) C93 0.1084(17) 0.1086(19) 0.1087(18) 0.0187(10) 0.0037(9) 0.0319(11) C94 0.1120(18) 0.1127(18) 0.1145(18) 0.0201(9) 0.0060(10) 0.0362(11) C95 0.1111(17) 0.1125(18) 0.1141(17) 0.0207(9) 0.0055(9) 0.0365(11) C96 0.0977(16) 0.0975(17) 0.1024(15) 0.0220(9) 0.0080(9) 0.0320(10) C97 0.1193(18) 0.1207(19) 0.1240(18) 0.0202(9) 0.0112(10) 0.0434(11) C98 0.130(2) 0.1301(19) 0.1319(18) 0.0193(10) 0.0103(10) 0.0438(11) C99 0.1167(19) 0.116(2) 0.1188(19) 0.0174(10) 0.0095(10) 0.0375(11) C100 0.109(2) 0.108(2) 0.1116(19) 0.0128(10) 0.0106(10) 0.0353(11) C101 0.065(4) 0.106(5) 0.105(5) -0.052(4) 0.030(3) 0.021(3) C102 0.064(3) 0.097(4) 0.057(3) 0.006(3) 0.026(2) 0.035(3) C103 0.041(2) 0.044(2) 0.051(2) 0.0106(18) 0.0114(17) 0.0162(17) C104 0.038(2) 0.076(3) 0.072(3) 0.038(3) 0.017(2) 0.017(2) C105 0.052(3) 0.049(3) 0.096(4) 0.030(3) -0.008(3) -0.006(2) C106 0.062(3) 0.042(2) 0.080(3) 0.014(2) -0.009(3) -0.002(2) C107 0.055(3) 0.041(2) 0.053(2) 0.0114(18) -0.0007(19) 0.0103(18) C108 0.037(2) 0.0328(17) 0.0465(19) 0.0136(15) 0.0082(15) 0.0116(15) C109 0.039(2) 0.0347(17) 0.052(2) 0.0149(16) 0.0163(16) 0.0161(15) C110 0.0339(18) 0.0240(14) 0.0387(17) 0.0055(13) 0.0128(14) 0.0161(13) C111 0.0406(19) 0.0214(13) 0.0345(16) 0.0036(12) 0.0096(14) 0.0177(13) C112 0.057(2) 0.0268(15) 0.0330(16) 0.0040(13) 0.0131(15) 0.0209(15) C113 0.059(2) 0.0374(18) 0.0317(17) 0.0090(15) 0.0112(16) 0.0168(17) C114 0.072(3) 0.0346(18) 0.041(2) 0.0107(16) 0.0074(19) 0.0145(19) C115 0.083(3) 0.045(2) 0.041(2) 0.0160(18) -0.003(2) 0.017(2) C116 0.096(4) 0.060(3) 0.0316(19) 0.009(2) 0.014(2) 0.018(3) C117 0.089(3) 0.050(2) 0.0267(17) 0.0006(17) 0.0100(19) 0.019(2) C118 0.070(3) 0.0385(19) 0.0324(18) 0.0040(15) 0.0106(17) 0.0196(19) C119 0.095(4) 0.040(2) 0.0354(19) -0.0032(16) 0.009(2) 0.033(2) C120 0.091(4) 0.041(2) 0.048(2) -0.0037(18) 0.013(2) 0.032(2) C121 0.094(3) 0.0340(19) 0.0370(19) -0.0036(16) 0.006(2) 0.029(2) C122 0.106(4) 0.0336(19) 0.038(2) 0.0058(16) 0.012(2) 0.032(2) C123 0.089(3) 0.0241(16) 0.046(2) 0.0059(16) 0.006(2) 0.0040(19) C124 0.095(4) 0.0242(17) 0.058(2) 0.0057(17) -0.008(2) -0.007(2) C125 0.059(3) 0.040(2) 0.071(3) 0.020(2) -0.017(2) 0.0016(19) C126 0.0808(17) 0.0797(17) 0.0817(17) 0.0156(10) 0.0028(10) 0.0249(10) C127 0.097(2) 0.097(2) 0.099(2) 0.0172(10) 0.0034(10) 0.0309(11) C128 0.0866(19) 0.0859(18) 0.0882(18) 0.0161(10) 0.0027(10) 0.0280(10) C129 0.0700(15) 0.0678(15) 0.0715(15) 0.0145(10) 0.0016(9) 0.0223(10) C130 0.059(3) 0.042(2) 0.064(3) 0.018(2) -0.009(2) 0.0135(19) C131 0.049(2) 0.0252(15) 0.0379(17) -0.0001(14) 0.0004(15) 0.0117(15) C132 0.0436(19) 0.0178(13) 0.0335(16) 0.0015(12) 0.0085(14) 0.0173(13) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 C3 O1 C2 115.7(3) . . ? C8 O2 C9 117.7(3) . . ? C10 O3 C11 113.7(4) . . ? C13 O4 C12 113.7(3) . . ? C15 O5 C14 117.7(3) . . ? C20 O6 C21 116.1(3) . . ? C25 O7 C24 112.8(2) . . ? C30 O8 C31 118.3(3) . . ? C32 O9 C33 115.8(4) . . ? C34 O10 C35 113.1(3) . . ? C37 O11 C36 117.4(3) . . ? C42 O12 C43 117.4(3) . . ? C47 O13 C46 112.3(2) . . ? C52 O14 C53 118.1(3) . . ? C54 O15 C55 113.2(3) . . ? C57 O16 C56 114.1(3) . . ? C59 O17 C58 118.6(3) . . ? C64 O18 C65 117.3(2) . . ? C69 O19 C68 117.5(3) . . ? C74 O20 C75 117.1(3) . . ? C77 O21 C76 113.6(4) . . ? C78 O22 C79 116.2(4) . . ? C81 O23 C80 118.3(3) . . ? C86 O24 C87 113.8(2) . . ? C91 O25 C90 115.9(4) . . ? C96 O26 C97 123.8(6) . . ? C98 O27 C99 114.0(6) . . ? C101 O28 C100 111.7(5) . . ? C103 O29 C102 119.2(3) . . ? C108 O30 C109 114.3(3) . . ? C113 O31 C112 118.5(3) . . ? C118 O32 C119 118.5(3) . . ? C120 O33 C121 114.9(3) . . ? C123 O34 C122 113.1(3) . . ? C125 O35 C124 118.1(3) . . ? C130 O36 C131 114.2(3) . . ? C22 C1 C2 121.2(3) . . ? C22 C1 C66 119.2(3) . . ? C66 C1 C2 119.6(3) . . ? O1 C2 C1 107.9(2) . . ? O1 C2 H2A 110.1 . . ? O1 C2 H2B 110.1 . . ? C1 C2 H2A 110.1 . . ? C1 C2 H2B 110.1 . . ? H2A C2 H2B 108.4 . . ? O1 C3 C4 117.4(3) . . ? O1 C3 C8 122.8(3) . . ? C4 C3 C8 119.6(4) . . ? C3 C4 H4 119.7 . . ? C5 C4 C3 120.5(4) . . ? C5 C4 H4 119.7 . . ? C4 C5 H5 120.2 . . ? C4 C5 C6 119.6(4) . . ? C6 C5 H5 120.2 . . ? C5 C6 H6 120.1 . . ? C7 C6 C5 119.8(4) . . ? C7 C6 H6 120.1 . . ? C6 C7 H7 119.6 . . ? C6 C7 C8 120.8(4) . . ? C8 C7 H7 119.6 . . ? O2 C8 C3 115.7(3) . . ? O2 C8 C7 124.7(3) . . ? C7 C8 C3 119.5(4) . . ? O2 C9 H9A 110.6 . . ? O2 C9 H9B 110.6 . . ? O2 C9 C10 105.7(4) . . ? H9A C9 H9B 108.7 . . ? C10 C9 H9A 110.6 . . ? C10 C9 H9B 110.6 . . ? O3 C10 C9 109.2(4) . . ? O3 C10 H10A 109.8 . . ? O3 C10 H10B 109.8 . . ? C9 C10 H10A 109.8 . . ? C9 C10 H10B 109.8 . . ? H10A C10 H10B 108.3 . . ? O3 C11 H11A 109.7 . . ? O3 C11 H11B 109.7 . . ? O3 C11 C12 109.7(4) . . ? H11A C11 H11B 108.2 . . ? C12 C11 H11A 109.7 . . ? C12 C11 H11B 109.7 . . ? O4 C12 C11 109.9(4) . . ? O4 C12 H12A 109.7 . . ? O4 C12 H12B 109.7 . . ? C11 C12 H12A 109.7 . . ? C11 C12 H12B 109.7 . . ? H12A C12 H12B 108.2 . . ? O4 C13 H13A 108.9 . . ? O4 C13 H13B 108.9 . . ? O4 C13 C14 113.5(4) . . ? H13A C13 H13B 107.7 . . ? C14 C13 H13A 108.9 . . ? C14 C13 H13B 108.9 . . ? O5 C14 C13 107.8(3) . . ? O5 C14 H14A 110.1 . . ? O5 C14 H14B 110.1 . . ? C13 C14 H14A 110.1 . . ? C13 C14 H14B 110.1 . . ? H14A C14 H14B 108.5 . . ? O5 C15 C20 114.2(3) . . ? C16 C15 O5 126.6(4) . . ? C16 C15 C20 119.2(4) . . ? C15 C16 H16 119.7 . . ? C17 C16 C15 120.6(4) . . ? C17 C16 H16 119.7 . . ? C16 C17 H17 119.8 . . ? C16 C17 C18 120.4(4) . . ? C18 C17 H17 119.8 . . ? C17 C18 H18 119.7 . . ? C19 C18 C17 120.5(5) . . ? C19 C18 H18 119.7 . . ? C18 C19 H19 120.0 . . ? C20 C19 C18 119.9(4) . . ? C20 C19 H19 120.0 . . ? O6 C20 C15 114.3(3) . . ? O6 C20 C19 126.4(3) . . ? C19 C20 C15 119.3(3) . . ? O6 C21 H21A 110.4 . . ? O6 C21 H21B 110.4 . . ? O6 C21 C22 106.8(2) . . ? H21A C21 H21B 108.6 . . ? C22 C21 H21A 110.4 . . ? C22 C21 H21B 110.4 . . ? C1 C22 C21 118.5(3) . . ? C23 C22 C1 120.2(3) . . ? C23 C22 C21 121.2(3) . . ? C22 C23 C24 119.6(3) . . ? C22 C23 C44 120.7(3) . . ? C44 C23 C24 119.7(3) . . ? O7 C24 C23 106.9(2) . . ? O7 C24 H24A 110.3 . . ? O7 C24 H24B 110.3 . . ? C23 C24 H24A 110.3 . . ? C23 C24 H24B 110.3 . . ? H24A C24 H24B 108.6 . . ? C26 C25 O7 118.7(3) . . ? C26 C25 C30 120.7(3) . . ? C30 C25 O7 120.6(3) . . ? C25 C26 H26 120.1 . . ? C25 C26 C27 119.8(4) . . ? C27 C26 H26 120.1 . . ? C26 C27 H27 120.1 . . ? C28 C27 C26 119.9(4) . . ? C28 C27 H27 120.1 . . ? C27 C28 H28 119.6 . . ? C27 C28 C29 120.9(3) . . ? C29 C28 H28 119.6 . . ? C28 C29 H29 120.2 . . ? C28 C29 C30 119.5(3) . . ? C30 C29 H29 120.2 . . ? O8 C30 C25 116.5(3) . . ? O8 C30 C29 124.2(3) . . ? C25 C30 C29 119.2(3) . . ? O8 C31 H31A 110.2 . . ? O8 C31 H31B 110.2 . . ? O8 C31 C32 107.4(3) . . ? H31A C31 H31B 108.5 . . ? C32 C31 H31A 110.2 . . ? C32 C31 H31B 110.2 . . ? O9 C32 C31 108.4(3) . . ? O9 C32 H32A 110.0 . . ? O9 C32 H32B 110.0 . . ? C31 C32 H32A 110.0 . . ? C31 C32 H32B 110.0 . . ? H32A C32 H32B 108.4 . . ? O9 C33 H33A 109.5 . . ? O9 C33 H33B 109.5 . . ? O9 C33 C34 110.8(4) . . ? H33A C33 H33B 108.1 . . ? C34 C33 H33A 109.5 . . ? C34 C33 H33B 109.5 . . ? O10 C34 C33 108.6(4) . . ? O10 C34 H34A 110.0 . . ? O10 C34 H34B 110.0 . . ? C33 C34 H34A 110.0 . . ? C33 C34 H34B 110.0 . . ? H34A C34 H34B 108.4 . . ? O10 C35 H35A 109.1 . . ? O10 C35 H35B 109.1 . . ? O10 C35 C36 112.5(4) . . ? H35A C35 H35B 107.8 . . ? C36 C35 H35A 109.1 . . ? C36 C35 H35B 109.1 . . ? O11 C36 C35 108.5(4) . . ? O11 C36 H36A 110.0 . . ? O11 C36 H36B 110.0 . . ? C35 C36 H36A 110.0 . . ? C35 C36 H36B 110.0 . . ? H36A C36 H36B 108.4 . . ? O11 C37 C38 126.0(3) . . ? O11 C37 C42 115.5(3) . . ? C38 C37 C42 118.5(4) . . ? C37 C38 H38 119.6 . . ? C37 C38 C39 120.8(4) . . ? C39 C38 H38 119.6 . . ? C38 C39 H39 120.0 . . ? C40 C39 C38 120.0(4) . . ? C40 C39 H39 120.0 . . ? C39 C40 H40 119.7 . . ? C39 C40 C41 120.6(4) . . ? C41 C40 H40 119.7 . . ? C40 C41 H41 120.4 . . ? C42 C41 C40 119.2(4) . . ? C42 C41 H41 120.4 . . ? O12 C42 C37 113.7(3) . . ? O12 C42 C41 125.4(3) . . ? C41 C42 C37 120.9(3) . . ? O12 C43 H43A 110.1 . . ? O12 C43 H43B 110.1 . . ? O12 C43 C44 108.1(2) . . ? H43A C43 H43B 108.4 . . ? C44 C43 H43A 110.1 . . ? C44 C43 H43B 110.1 . . ? C23 C44 C43 119.3(3) . . ? C45 C44 C23 119.5(3) . . ? C45 C44 C43 121.3(3) . . ? C44 C45 C46 120.4(3) . . ? C44 C45 C66 120.2(3) . . ? C66 C45 C46 119.2(3) . . ? O13 C46 C45 109.5(2) . . ? O13 C46 H46A 109.8 . . ? O13 C46 H46B 109.8 . . ? C45 C46 H46A 109.8 . . ? C45 C46 H46B 109.8 . . ? H46A C46 H46B 108.2 . . ? O13 C47 C48 118.2(3) . . ? O13 C47 C52 122.8(3) . . ? C48 C47 C52 118.9(4) . . ? C47 C48 H48 119.7 . . ? C47 C48 C49 120.7(4) . . ? C49 C48 H48 119.7 . . ? C48 C49 H49 120.2 . . ? C50 C49 C48 119.5(4) . . ? C50 C49 H49 120.2 . . ? C49 C50 H50 119.9 . . ? C51 C50 C49 120.3(4) . . ? C51 C50 H50 119.9 . . ? C50 C51 H51 119.8 . . ? C50 C51 C52 120.4(4) . . ? C52 C51 H51 119.8 . . ? O14 C52 C47 115.8(3) . . ? O14 C52 C51 123.9(3) . . ? C51 C52 C47 120.2(4) . . ? O14 C53 H53A 110.5 . . ? O14 C53 H53B 110.5 . . ? O14 C53 C54 106.4(3) . . ? H53A C53 H53B 108.6 . . ? C54 C53 H53A 110.5 . . ? C54 C53 H53B 110.5 . . ? O15 C54 C53 108.6(3) . . ? O15 C54 H54A 110.0 . . ? O15 C54 H54B 110.0 . . ? C53 C54 H54A 110.0 . . ? C53 C54 H54B 110.0 . . ? H54A C54 H54B 108.4 . . ? O15 C55 H55A 109.7 . . ? O15 C55 H55B 109.7 . . ? O15 C55 C56 109.6(3) . . ? H55A C55 H55B 108.2 . . ? C56 C55 H55A 109.7 . . ? C56 C55 H55B 109.7 . . ? O16 C56 C55 108.5(3) . . ? O16 C56 H56A 110.0 . . ? O16 C56 H56B 110.0 . . ? C55 C56 H56A 110.0 . . ? C55 C56 H56B 110.0 . . ? H56A C56 H56B 108.4 . . ? O16 C57 H57A 108.9 . . ? O16 C57 H57B 108.9 . . ? O16 C57 C58 113.5(3) . . ? H57A C57 H57B 107.7 . . ? C58 C57 H57A 108.9 . . ? C58 C57 H57B 108.9 . . ? O17 C58 C57 107.6(3) . . ? O17 C58 H58A 110.2 . . ? O17 C58 H58B 110.2 . . ? C57 C58 H58A 110.2 . . ? C57 C58 H58B 110.2 . . ? H58A C58 H58B 108.5 . . ? O17 C59 C60 125.6(3) . . ? O17 C59 C64 114.7(3) . . ? C60 C59 C64 119.7(3) . . ? C59 C60 H60 120.3 . . ? C59 C60 C61 119.3(3) . . ? C61 C60 H60 120.3 . . ? C60 C61 H61 119.2 . . ? C62 C61 C60 121.6(3) . . ? C62 C61 H61 119.2 . . ? C61 C62 H62 120.2 . . ? C61 C62 C63 119.6(3) . . ? C63 C62 H62 120.2 . . ? C62 C63 H63 119.9 . . ? C64 C63 C62 120.3(3) . . ? C64 C63 H63 119.9 . . ? O18 C64 C59 113.6(3) . . ? O18 C64 C63 126.9(3) . . ? C63 C64 C59 119.5(3) . . ? O18 C65 H65A 110.4 . . ? O18 C65 H65B 110.4 . . ? O18 C65 C66 106.6(2) . . ? H65A C65 H65B 108.6 . . ? C66 C65 H65A 110.4 . . ? C66 C65 H65B 110.4 . . ? C1 C66 C65 119.9(3) . . ? C45 C66 C1 120.1(3) . . ? C45 C66 C65 120.0(3) . . ? C88 C67 C68 119.6(3) . . ? C88 C67 C132 120.2(3) . . ? C132 C67 C68 120.1(3) . . ? O19 C68 C67 107.0(3) . . ? O19 C68 H68A 110.3 . . ? O19 C68 H68B 110.3 . . ? C67 C68 H68A 110.3 . . ? C67 C68 H68B 110.3 . . ? H68A C68 H68B 108.6 . . ? O19 C69 C74 113.8(3) . . ? C70 C69 O19 125.8(3) . . ? C70 C69 C74 120.4(3) . . ? C69 C70 H70 120.0 . . ? C69 C70 C71 120.0(3) . . ? C71 C70 H70 120.0 . . ? C70 C71 H71 120.2 . . ? C72 C71 C70 119.6(4) . . ? C72 C71 H71 120.2 . . ? C71 C72 H72 119.6 . . ? C71 C72 C73 120.7(3) . . ? C73 C72 H72 119.6 . . ? C72 C73 H73 119.8 . . ? C74 C73 C72 120.5(3) . . ? C74 C73 H73 119.8 . . ? O20 C74 C69 114.5(3) . . ? O20 C74 C73 126.7(3) . . ? C73 C74 C69 118.8(4) . . ? O20 C75 H75A 110.1 . . ? O20 C75 H75B 110.1 . . ? O20 C75 C76 107.9(3) . . ? H75A C75 H75B 108.4 . . ? C76 C75 H75A 110.1 . . ? C76 C75 H75B 110.1 . . ? O21 C76 C75 112.3(3) . . ? O21 C76 H76A 109.2 . . ? O21 C76 H76B 109.2 . . ? C75 C76 H76A 109.2 . . ? C75 C76 H76B 109.2 . . ? H76A C76 H76B 107.9 . . ? O21 C77 H77A 110.2 . . ? O21 C77 H77B 110.2 . . ? O21 C77 C78 107.4(4) . . ? H77A C77 H77B 108.5 . . ? C78 C77 H77A 110.2 . . ? C78 C77 H77B 110.2 . . ? O22 C78 C77 110.8(4) . . ? O22 C78 H78A 109.5 . . ? O22 C78 H78B 109.5 . . ? C77 C78 H78A 109.5 . . ? C77 C78 H78B 109.5 . . ? H78A C78 H78B 108.1 . . ? O22 C79 H79A 109.6 . . ? O22 C79 H79B 109.6 . . ? O22 C79 C80 110.3(4) . . ? H79A C79 H79B 108.1 . . ? C80 C79 H79A 109.6 . . ? C80 C79 H79B 109.6 . . ? O23 C80 C79 107.7(3) . . ? O23 C80 H80A 110.2 . . ? O23 C80 H80B 110.2 . . ? C79 C80 H80A 110.2 . . ? C79 C80 H80B 110.2 . . ? H80A C80 H80B 108.5 . . ? O23 C81 C82 125.1(3) . . ? O23 C81 C86 116.5(3) . . ? C82 C81 C86 118.3(4) . . ? C81 C82 H82 119.6 . . ? C83 C82 C81 120.7(4) . . ? C83 C82 H82 119.6 . . ? C82 C83 H83 119.7 . . ? C82 C83 C84 120.7(4) . . ? C84 C83 H83 119.7 . . ? C83 C84 H84 120.5 . . ? C85 C84 C83 118.9(4) . . ? C85 C84 H84 120.5 . . ? C84 C85 H85 119.7 . . ? C86 C85 C84 120.6(4) . . ? C86 C85 H85 119.7 . . ? O24 C86 C81 120.3(3) . . ? C85 C86 O24 119.0(3) . . ? C85 C86 C81 120.7(3) . . ? O24 C87 H87A 110.4 . . ? O24 C87 H87B 110.4 . . ? O24 C87 C88 106.8(2) . . ? H87A C87 H87B 108.6 . . ? C88 C87 H87A 110.4 . . ? C88 C87 H87B 110.4 . . ? C67 C88 C87 121.1(3) . . ? C67 C88 C89 120.2(3) . . ? C89 C88 C87 118.7(3) . . ? C88 C89 C90 120.2(3) . . ? C110 C89 C88 120.0(3) . . ? C110 C89 C90 119.8(3) . . ? O25 C90 C89 107.4(3) . . ? O25 C90 H90A 110.2 . . ? O25 C90 H90B 110.2 . . ? C89 C90 H90A 110.2 . . ? C89 C90 H90B 110.2 . . ? H90A C90 H90B 108.5 . . ? O25 C91 C96 107.0(5) . . ? C92 C91 O25 123.4(5) . . ? C92 C91 C96 129.6(6) . . ? C91 C92 H92 122.3 . . ? C91 C92 C93 115.4(7) . . ? C93 C92 H92 122.3 . . ? C92 C93 H93 124.9 . . ? C94 C93 C92 110.3(7) . . ? C94 C93 H93 124.9 . . ? C93 C94 H94 111.5 . . ? C95 C94 C93 137.0(9) . . ? C95 C94 H94 111.5 . . ? C94 C95 H95 121.8 . . ? C94 C95 C96 116.3(8) . . ? C96 C95 H95 121.8 . . ? O26 C96 C91 122.1(6) . . ? O26 C96 C95 126.6(7) . . ? C91 C96 C95 111.3(6) . . ? O26 C97 H97A 109.1 . . ? O26 C97 H97B 109.1 . . ? H97A C97 H97B 107.8 . . ? C98 C97 O26 112.5(8) . . ? C98 C97 H97A 109.1 . . ? C98 C97 H97B 109.1 . . ? O27 C98 H98A 108.1 . . ? O27 C98 H98B 108.1 . . ? C97 C98 O27 116.6(8) . . ? C97 C98 H98A 108.1 . . ? C97 C98 H98B 108.1 . . ? H98A C98 H98B 107.3 . . ? O27 C99 H99A 109.5 . . ? O27 C99 H99B 109.5 . . ? H99A C99 H99B 108.1 . . ? C100 C99 O27 110.8(7) . . ? C100 C99 H99A 109.5 . . ? C100 C99 H99B 109.5 . . ? O28 C100 H10C 110.3 . . ? O28 C100 H10D 110.3 . . ? C99 C100 O28 107.2(6) . . ? C99 C100 H10C 110.3 . . ? C99 C100 H10D 110.3 . . ? H10C C100 H10D 108.5 . . ? O28 C101 H10E 109.8 . . ? O28 C101 H10F 109.8 . . ? O28 C101 C102 109.5(5) . . ? H10E C101 H10F 108.2 . . ? C102 C101 H10E 109.8 . . ? C102 C101 H10F 109.8 . . ? O29 C102 C101 106.6(4) . . ? O29 C102 H10G 110.4 . . ? O29 C102 H10H 110.4 . . ? C101 C102 H10G 110.4 . . ? C101 C102 H10H 110.4 . . ? H10G C102 H10H 108.6 . . ? O29 C103 C104 124.2(4) . . ? O29 C103 C108 116.7(3) . . ? C104 C103 C108 119.1(4) . . ? C103 C104 H104 120.1 . . ? C105 C104 C103 119.7(4) . . ? C105 C104 H104 120.1 . . ? C104 C105 H105 119.3 . . ? C104 C105 C106 121.4(4) . . ? C106 C105 H105 119.3 . . ? C105 C106 H106 120.6 . . ? C107 C106 C105 118.7(4) . . ? C107 C106 H106 120.6 . . ? C106 C107 H107 119.8 . . ? C108 C107 C106 120.4(4) . . ? C108 C107 H107 119.8 . . ? C103 C108 O30 121.6(3) . . ? C107 C108 O30 117.7(3) . . ? C107 C108 C103 120.6(4) . . ? O30 C109 H10I 110.0 . . ? O30 C109 H10J 110.0 . . ? O30 C109 C110 108.4(3) . . ? H10I C109 H10J 108.4 . . ? C110 C109 H10I 110.0 . . ? C110 C109 H10J 110.0 . . ? C89 C110 C109 121.1(3) . . ? C89 C110 C111 120.0(3) . . ? C111 C110 C109 118.9(3) . . ? C110 C111 C112 121.3(3) . . ? C110 C111 C132 120.0(3) . . ? C132 C111 C112 118.7(3) . . ? O31 C112 C111 107.7(2) . . ? O31 C112 H11C 110.2 . . ? O31 C112 H11D 110.2 . . ? C111 C112 H11C 110.2 . . ? C111 C112 H11D 110.2 . . ? H11C C112 H11D 108.5 . . ? O31 C113 C118 113.7(3) . . ? C114 C113 O31 124.9(3) . . ? C114 C113 C118 121.4(3) . . ? C113 C114 H114 120.7 . . ? C113 C114 C115 118.5(4) . . ? C115 C114 H114 120.7 . . ? C114 C115 H115 119.8 . . ? C116 C115 C114 120.4(4) . . ? C116 C115 H115 119.8 . . ? C115 C116 H116 119.3 . . ? C115 C116 C117 121.4(4) . . ? C117 C116 H116 119.3 . . ? C116 C117 H117 120.7 . . ? C118 C117 C116 118.6(4) . . ? C118 C117 H117 120.7 . . ? O32 C118 C113 115.2(3) . . ? O32 C118 C117 125.1(3) . . ? C113 C118 C117 119.6(4) . . ? O32 C119 H11E 110.4 . . ? O32 C119 H11F 110.4 . . ? O32 C119 C120 106.8(3) . . ? H11E C119 H11F 108.6 . . ? C120 C119 H11E 110.4 . . ? C120 C119 H11F 110.4 . . ? O33 C120 C119 114.4(4) . . ? O33 C120 H12C 108.7 . . ? O33 C120 H12D 108.7 . . ? C119 C120 H12C 108.7 . . ? C119 C120 H12D 108.7 . . ? H12C C120 H12D 107.6 . . ? O33 C121 H12E 109.7 . . ? O33 C121 H12F 109.7 . . ? O33 C121 C122 109.8(3) . . ? H12E C121 H12F 108.2 . . ? C122 C121 H12E 109.7 . . ? C122 C121 H12F 109.7 . . ? O34 C122 C121 108.7(3) . . ? O34 C122 H12G 109.9 . . ? O34 C122 H12H 109.9 . . ? C121 C122 H12G 109.9 . . ? C121 C122 H12H 109.9 . . ? H12G C122 H12H 108.3 . . ? O34 C123 H12I 109.9 . . ? O34 C123 H12J 109.9 . . ? O34 C123 C124 108.9(3) . . ? H12I C123 H12J 108.3 . . ? C124 C123 H12I 109.9 . . ? C124 C123 H12J 109.9 . . ? O35 C124 C123 106.4(3) . . ? O35 C124 H12K 110.4 . . ? O35 C124 H12L 110.4 . . ? C123 C124 H12K 110.4 . . ? C123 C124 H12L 110.4 . . ? H12K C124 H12L 108.6 . . ? O35 C125 C126 124.5(4) . . ? O35 C125 C130 116.3(4) . . ? C126 C125 C130 119.2(4) . . ? C125 C126 H126 119.7 . . ? C127 C126 C125 120.6(6) . . ? C127 C126 H126 119.7 . . ? C126 C127 H127 119.5 . . ? C126 C127 C128 121.0(6) . . ? C128 C127 H127 119.5 . . ? C127 C128 H128 120.9 . . ? C127 C128 C129 118.1(6) . . ? C129 C128 H128 120.9 . . ? C128 C129 H129 119.2 . . ? C130 C129 C128 121.7(5) . . ? C130 C129 H129 119.2 . . ? O36 C130 C125 121.7(3) . . ? C129 C130 O36 118.8(4) . . ? C129 C130 C125 119.5(4) . . ? O36 C131 H13C 109.9 . . ? O36 C131 H13D 109.9 . . ? O36 C131 C132 109.0(3) . . ? H13C C131 H13D 108.3 . . ? C132 C131 H13C 109.9 . . ? C132 C131 H13D 109.9 . . ? C67 C132 C111 119.5(3) . . ? C67 C132 C131 119.7(3) . . ? C111 C132 C131 120.7(3) . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag O1 C2 1.441(4) . ? O1 C3 1.379(4) . ? O2 C8 1.370(4) . ? O2 C9 1.450(4) . ? O3 C10 1.400(6) . ? O3 C11 1.420(5) . ? O4 C12 1.440(5) . ? O4 C13 1.428(6) . ? O5 C14 1.434(4) . ? O5 C15 1.376(5) . ? O6 C20 1.366(4) . ? O6 C21 1.443(4) . ? O7 C24 1.447(3) . ? O7 C25 1.401(4) . ? O8 C30 1.377(4) . ? O8 C31 1.438(4) . ? O9 C32 1.405(5) . ? O9 C33 1.406(5) . ? O10 C34 1.408(5) . ? O10 C35 1.429(5) . ? O11 C36 1.430(4) . ? O11 C37 1.354(5) . ? O12 C42 1.379(4) . ? O12 C43 1.428(4) . ? O13 C46 1.452(4) . ? O13 C47 1.379(4) . ? O14 C52 1.375(4) . ? O14 C53 1.439(4) . ? O15 C54 1.408(5) . ? O15 C55 1.414(5) . ? O16 C56 1.434(4) . ? O16 C57 1.425(5) . ? O17 C58 1.421(4) . ? O17 C59 1.363(4) . ? O18 C64 1.364(4) . ? O18 C65 1.428(4) . ? O19 C68 1.443(4) . ? O19 C69 1.372(4) . ? O20 C74 1.362(4) . ? O20 C75 1.423(4) . ? O21 C76 1.429(5) . ? O21 C77 1.389(5) . ? O22 C78 1.392(5) . ? O22 C79 1.415(5) . ? O23 C80 1.433(4) . ? O23 C81 1.363(5) . ? O24 C86 1.393(4) . ? O24 C87 1.449(4) . ? O25 C90 1.446(5) . ? O25 C91 1.420(6) . ? O26 C96 1.225(8) . ? O26 C97 1.491(8) . ? O27 C98 1.418(9) . ? O27 C99 1.468(9) . ? O28 C100 1.442(8) . ? O28 C101 1.394(8) . ? O29 C102 1.428(5) . ? O29 C103 1.365(5) . ? O30 C108 1.393(4) . ? O30 C109 1.440(4) . ? O31 C112 1.430(4) . ? O31 C113 1.385(4) . ? O32 C118 1.368(5) . ? O32 C119 1.432(4) . ? O33 C120 1.405(5) . ? O33 C121 1.434(4) . ? O34 C122 1.416(5) . ? O34 C123 1.403(5) . ? O35 C124 1.439(4) . ? O35 C125 1.365(5) . ? O36 C130 1.382(5) . ? O36 C131 1.453(4) . ? C1 C2 1.500(5) . ? C1 C22 1.401(4) . ? C1 C66 1.410(5) . ? C2 H2A 0.9900 . ? C2 H2B 0.9900 . ? C3 C4 1.380(5) . ? C3 C8 1.399(5) . ? C4 H4 0.9500 . ? C4 C5 1.379(6) . ? C5 H5 0.9500 . ? C5 C6 1.392(7) . ? C6 H6 0.9500 . ? C6 C7 1.375(6) . ? C7 H7 0.9500 . ? C7 C8 1.375(5) . ? C9 H9A 0.9900 . ? C9 H9B 0.9900 . ? C9 C10 1.511(7) . ? C10 H10A 0.9900 . ? C10 H10B 0.9900 . ? C11 H11A 0.9900 . ? C11 H11B 0.9900 . ? C11 C12 1.492(7) . ? C12 H12A 0.9900 . ? C12 H12B 0.9900 . ? C13 H13A 0.9900 . ? C13 H13B 0.9900 . ? C13 C14 1.476(7) . ? C14 H14A 0.9900 . ? C14 H14B 0.9900 . ? C15 C16 1.366(6) . ? C15 C20 1.435(5) . ? C16 H16 0.9500 . ? C16 C17 1.366(7) . ? C17 H17 0.9500 . ? C17 C18 1.384(7) . ? C18 H18 0.9500 . ? C18 C19 1.375(6) . ? C19 H19 0.9500 . ? C19 C20 1.373(6) . ? C21 H21A 0.9900 . ? C21 H21B 0.9900 . ? C21 C22 1.514(5) . ? C22 C23 1.390(5) . ? C23 C24 1.521(4) . ? C23 C44 1.406(5) . ? C24 H24A 0.9900 . ? C24 H24B 0.9900 . ? C25 C26 1.375(5) . ? C25 C30 1.384(5) . ? C26 H26 0.9500 . ? C26 C27 1.393(5) . ? C27 H27 0.9500 . ? C27 C28 1.362(6) . ? C28 H28 0.9500 . ? C28 C29 1.384(6) . ? C29 H29 0.9500 . ? C29 C30 1.398(5) . ? C31 H31A 0.9900 . ? C31 H31B 0.9900 . ? C31 C32 1.496(6) . ? C32 H32A 0.9900 . ? C32 H32B 0.9900 . ? C33 H33A 0.9900 . ? C33 H33B 0.9900 . ? C33 C34 1.505(7) . ? C34 H34A 0.9900 . ? C34 H34B 0.9900 . ? C35 H35A 0.9900 . ? C35 H35B 0.9900 . ? C35 C36 1.491(7) . ? C36 H36A 0.9900 . ? C36 H36B 0.9900 . ? C37 C38 1.386(5) . ? C37 C42 1.407(5) . ? C38 H38 0.9500 . ? C38 C39 1.389(6) . ? C39 H39 0.9500 . ? C39 C40 1.373(6) . ? C40 H40 0.9500 . ? C40 C41 1.397(5) . ? C41 H41 0.9500 . ? C41 C42 1.381(5) . ? C43 H43A 0.9900 . ? C43 H43B 0.9900 . ? C43 C44 1.500(5) . ? C44 C45 1.391(4) . ? C45 C46 1.512(4) . ? C45 C66 1.406(5) . ? C46 H46A 0.9900 . ? C46 H46B 0.9900 . ? C47 C48 1.382(5) . ? C47 C52 1.391(5) . ? C48 H48 0.9500 . ? C48 C49 1.388(6) . ? C49 H49 0.9500 . ? C49 C50 1.379(7) . ? C50 H50 0.9500 . ? C50 C51 1.370(6) . ? C51 H51 0.9500 . ? C51 C52 1.379(5) . ? C53 H53A 0.9900 . ? C53 H53B 0.9900 . ? C53 C54 1.503(6) . ? C54 H54A 0.9900 . ? C54 H54B 0.9900 . ? C55 H55A 0.9900 . ? C55 H55B 0.9900 . ? C55 C56 1.497(5) . ? C56 H56A 0.9900 . ? C56 H56B 0.9900 . ? C57 H57A 0.9900 . ? C57 H57B 0.9900 . ? C57 C58 1.502(5) . ? C58 H58A 0.9900 . ? C58 H58B 0.9900 . ? C59 C60 1.388(4) . ? C59 C64 1.412(4) . ? C60 H60 0.9500 . ? C60 C61 1.387(5) . ? C61 H61 0.9500 . ? C61 C62 1.368(5) . ? C62 H62 0.9500 . ? C62 C63 1.393(5) . ? C63 H63 0.9500 . ? C63 C64 1.385(5) . ? C65 H65A 0.9900 . ? C65 H65B 0.9900 . ? C65 C66 1.504(4) . ? C67 C68 1.501(5) . ? C67 C88 1.392(5) . ? C67 C132 1.406(4) . ? C68 H68A 0.9900 . ? C68 H68B 0.9900 . ? C69 C70 1.364(5) . ? C69 C74 1.414(5) . ? C70 H70 0.9500 . ? C70 C71 1.413(5) . ? C71 H71 0.9500 . ? C71 C72 1.360(6) . ? C72 H72 0.9500 . ? C72 C73 1.390(6) . ? C73 H73 0.9500 . ? C73 C74 1.381(5) . ? C75 H75A 0.9900 . ? C75 H75B 0.9900 . ? C75 C76 1.491(6) . ? C76 H76A 0.9900 . ? C76 H76B 0.9900 . ? C77 H77A 0.9900 . ? C77 H77B 0.9900 . ? C77 C78 1.511(7) . ? C78 H78A 0.9900 . ? C78 H78B 0.9900 . ? C79 H79A 0.9900 . ? C79 H79B 0.9900 . ? C79 C80 1.469(6) . ? C80 H80A 0.9900 . ? C80 H80B 0.9900 . ? C81 C82 1.393(5) . ? C81 C86 1.402(5) . ? C82 H82 0.9500 . ? C82 C83 1.365(6) . ? C83 H83 0.9500 . ? C83 C84 1.396(6) . ? C84 H84 0.9500 . ? C84 C85 1.385(5) . ? C85 H85 0.9500 . ? C85 C86 1.370(5) . ? C87 H87A 0.9900 . ? C87 H87B 0.9900 . ? C87 C88 1.503(4) . ? C88 C89 1.405(5) . ? C89 C90 1.493(5) . ? C89 C110 1.396(5) . ? C90 H90A 0.9900 . ? C90 H90B 0.9900 . ? C91 C92 1.296(8) . ? C91 C96 1.443(8) . ? C92 H92 0.9500 . ? C92 C93 1.537(10) . ? C93 H93 0.9500 . ? C93 C94 1.360(10) . ? C94 H94 0.9500 . ? C94 C95 1.201(9) . ? C95 H95 0.9500 . ? C95 C96 1.496(10) . ? C97 H97A 0.9900 . ? C97 H97B 0.9900 . ? C97 C98 1.292(10) . ? C98 H98A 0.9900 . ? C98 H98B 0.9900 . ? C99 H99A 0.9900 . ? C99 H99B 0.9900 . ? C99 C100 1.414(9) . ? C100 H10C 0.9900 . ? C100 H10D 0.9900 . ? C101 H10E 0.9900 . ? C101 H10F 0.9900 . ? C101 C102 1.513(8) . ? C102 H10G 0.9900 . ? C102 H10H 0.9900 . ? C103 C104 1.389(6) . ? C103 C108 1.392(5) . ? C104 H104 0.9500 . ? C104 C105 1.377(7) . ? C105 H105 0.9500 . ? C105 C106 1.390(7) . ? C106 H106 0.9500 . ? C106 C107 1.382(6) . ? C107 H107 0.9500 . ? C107 C108 1.381(5) . ? C109 H10I 0.9900 . ? C109 H10J 0.9900 . ? C109 C110 1.505(5) . ? C110 C111 1.402(5) . ? C111 C112 1.500(5) . ? C111 C132 1.407(5) . ? C112 H11C 0.9900 . ? C112 H11D 0.9900 . ? C113 C114 1.369(5) . ? C113 C118 1.388(5) . ? C114 H114 0.9500 . ? C114 C115 1.412(5) . ? C115 H115 0.9500 . ? C115 C116 1.344(6) . ? C116 H116 0.9500 . ? C116 C117 1.398(6) . ? C117 H117 0.9500 . ? C117 C118 1.390(5) . ? C119 H11E 0.9900 . ? C119 H11F 0.9900 . ? C119 C120 1.504(6) . ? C120 H12C 0.9900 . ? C120 H12D 0.9900 . ? C121 H12E 0.9900 . ? C121 H12F 0.9900 . ? C121 C122 1.494(6) . ? C122 H12G 0.9900 . ? C122 H12H 0.9900 . ? C123 H12I 0.9900 . ? C123 H12J 0.9900 . ? C123 C124 1.502(7) . ? C124 H12K 0.9900 . ? C124 H12L 0.9900 . ? C125 C126 1.377(7) . ? C125 C130 1.402(6) . ? C126 H126 0.9500 . ? C126 C127 1.370(8) . ? C127 H127 0.9500 . ? C127 C128 1.382(8) . ? C128 H128 0.9500 . ? C128 C129 1.390(8) . ? C129 H129 0.9500 . ? C129 C130 1.363(6) . ? C131 H13C 0.9900 . ? C131 H13D 0.9900 . ? C131 C132 1.494(5) . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O1 C3 C4 C5 -175.6(4) . . . . ? O1 C3 C8 O2 -1.3(5) . . . . ? O1 C3 C8 C7 176.3(3) . . . . ? O2 C9 C10 O3 -73.3(4) . . . . ? O3 C11 C12 O4 -75.1(5) . . . . ? O4 C13 C14 O5 71.5(5) . . . . ? O5 C15 C16 C17 -179.6(4) . . . . ? O5 C15 C20 O6 0.8(5) . . . . ? O5 C15 C20 C19 -179.7(3) . . . . ? O6 C21 C22 C1 -72.3(4) . . . . ? O6 C21 C22 C23 106.5(3) . . . . ? O7 C25 C26 C27 -177.9(3) . . . . ? O7 C25 C30 O8 2.3(4) . . . . ? O7 C25 C30 C29 179.3(3) . . . . ? O8 C31 C32 O9 -68.2(4) . . . . ? O9 C33 C34 O10 -70.1(5) . . . . ? O10 C35 C36 O11 72.5(4) . . . . ? O11 C37 C38 C39 176.8(3) . . . . ? O11 C37 C42 O12 0.9(4) . . . . ? O11 C37 C42 C41 -178.5(3) . . . . ? O12 C43 C44 C23 -70.2(3) . . . . ? O12 C43 C44 C45 111.1(3) . . . . ? O13 C47 C48 C49 -177.4(4) . . . . ? O13 C47 C52 O14 0.2(5) . . . . ? O13 C47 C52 C51 178.7(3) . . . . ? O14 C53 C54 O15 -68.4(4) . . . . ? O15 C55 C56 O16 -73.5(4) . . . . ? O16 C57 C58 O17 68.7(4) . . . . ? O17 C59 C60 C61 179.2(3) . . . . ? O17 C59 C64 O18 -0.8(4) . . . . ? O17 C59 C64 C63 179.2(3) . . . . ? O18 C65 C66 C1 100.1(3) . . . . ? O18 C65 C66 C45 -77.5(3) . . . . ? O19 C69 C70 C71 177.6(3) . . . . ? O19 C69 C74 O20 -0.2(4) . . . . ? O19 C69 C74 C73 -179.3(3) . . . . ? O20 C75 C76 O21 -73.3(4) . . . . ? O21 C77 C78 O22 71.8(6) . . . . ? O22 C79 C80 O23 63.9(4) . . . . ? O23 C81 C82 C83 -176.5(3) . . . . ? O23 C81 C86 O24 -1.9(4) . . . . ? O23 C81 C86 C85 174.9(3) . . . . ? O24 C87 C88 C67 111.2(3) . . . . ? O24 C87 C88 C89 -66.4(4) . . . . ? O25 C91 C92 C93 -178.5(5) . . . . ? O25 C91 C96 O26 1.5(8) . . . . ? O25 C91 C96 C95 179.2(5) . . . . ? O26 C97 C98 O27 -67.0(10) . . . . ? O27 C99 C100 O28 73.5(8) . . . . ? O28 C101 C102 O29 68.8(6) . . . . ? O29 C103 C104 C105 -176.2(4) . . . . ? O29 C103 C108 O30 0.0(5) . . . . ? O29 C103 C108 C107 175.3(3) . . . . ? O30 C109 C110 C89 110.3(3) . . . . ? O30 C109 C110 C111 -69.0(4) . . . . ? O31 C113 C114 C115 178.1(4) . . . . ? O31 C113 C118 O32 1.3(5) . . . . ? O31 C113 C118 C117 -178.7(4) . . . . ? O32 C119 C120 O33 -69.2(5) . . . . ? O33 C121 C122 O34 73.8(4) . . . . ? O34 C123 C124 O35 66.8(4) . . . . ? O35 C125 C126 C127 -176.4(5) . . . . ? O35 C125 C130 O36 0.2(7) . . . . ? O35 C125 C130 C129 176.4(5) . . . . ? O36 C131 C132 C67 -69.8(4) . . . . ? O36 C131 C132 C111 112.8(3) . . . . ? C1 C22 C23 C24 -178.3(3) . . . . ? C1 C22 C23 C44 -0.7(4) . . . . ? C2 O1 C3 C4 -120.3(4) . . . . ? C2 O1 C3 C8 63.2(4) . . . . ? C2 C1 C22 C21 2.8(4) . . . . ? C2 C1 C22 C23 -176.0(3) . . . . ? C2 C1 C66 C45 174.5(3) . . . . ? C2 C1 C66 C65 -3.2(4) . . . . ? C3 O1 C2 C1 167.1(3) . . . . ? C3 C4 C5 C6 -2.4(8) . . . . ? C4 C3 C8 O2 -177.8(3) . . . . ? C4 C3 C8 C7 -0.2(6) . . . . ? C4 C5 C6 C7 2.9(9) . . . . ? C5 C6 C7 C8 -2.0(8) . . . . ? C6 C7 C8 O2 178.0(4) . . . . ? C6 C7 C8 C3 0.6(7) . . . . ? C8 O2 C9 C10 151.8(3) . . . . ? C8 C3 C4 C5 1.1(6) . . . . ? C9 O2 C8 C3 -155.0(3) . . . . ? C9 O2 C8 C7 27.5(5) . . . . ? C10 O3 C11 C12 -177.2(3) . . . . ? C11 O3 C10 C9 155.8(4) . . . . ? C12 O4 C13 C14 -86.2(5) . . . . ? C13 O4 C12 C11 -176.0(4) . . . . ? C14 O5 C15 C16 -10.3(6) . . . . ? C14 O5 C15 C20 171.9(3) . . . . ? C15 O5 C14 C13 -176.8(4) . . . . ? C15 C16 C17 C18 0.0(7) . . . . ? C16 C15 C20 O6 -177.2(4) . . . . ? C16 C15 C20 C19 2.3(6) . . . . ? C16 C17 C18 C19 1.4(8) . . . . ? C17 C18 C19 C20 -0.9(7) . . . . ? C18 C19 C20 O6 178.5(4) . . . . ? C18 C19 C20 C15 -0.9(6) . . . . ? C20 O6 C21 C22 179.1(3) . . . . ? C20 C15 C16 C17 -1.8(6) . . . . ? C21 O6 C20 C15 176.4(3) . . . . ? C21 O6 C20 C19 -3.1(5) . . . . ? C21 C22 C23 C24 3.0(4) . . . . ? C21 C22 C23 C44 -179.5(3) . . . . ? C22 C1 C2 O1 -106.3(3) . . . . ? C22 C1 C66 C45 -4.3(4) . . . . ? C22 C1 C66 C65 178.0(3) . . . . ? C22 C23 C24 O7 68.6(3) . . . . ? C22 C23 C44 C43 -178.6(3) . . . . ? C22 C23 C44 C45 0.1(4) . . . . ? C23 C44 C45 C46 174.0(3) . . . . ? C23 C44 C45 C66 -1.6(4) . . . . ? C24 O7 C25 C26 -113.3(3) . . . . ? C24 O7 C25 C30 68.9(4) . . . . ? C24 C23 C44 C43 -1.0(4) . . . . ? C24 C23 C44 C45 177.7(3) . . . . ? C25 O7 C24 C23 168.1(3) . . . . ? C25 C26 C27 C28 -2.6(6) . . . . ? C26 C25 C30 O8 -175.5(3) . . . . ? C26 C25 C30 C29 1.6(5) . . . . ? C26 C27 C28 C29 3.9(6) . . . . ? C27 C28 C29 C30 -2.4(5) . . . . ? C28 C29 C30 O8 176.4(3) . . . . ? C28 C29 C30 C25 -0.4(5) . . . . ? C30 O8 C31 C32 150.8(3) . . . . ? C30 C25 C26 C27 -0.1(5) . . . . ? C31 O8 C30 C25 -160.8(3) . . . . ? C31 O8 C30 C29 22.4(5) . . . . ? C32 O9 C33 C34 -176.0(4) . . . . ? C33 O9 C32 C31 164.8(4) . . . . ? C34 O10 C35 C36 -100.4(4) . . . . ? C35 O10 C34 C33 -175.9(4) . . . . ? C36 O11 C37 C38 0.1(5) . . . . ? C36 O11 C37 C42 179.3(3) . . . . ? C37 O11 C36 C35 -174.9(3) . . . . ? C37 C38 C39 C40 2.6(6) . . . . ? C38 C37 C42 O12 -179.8(3) . . . . ? C38 C37 C42 C41 0.8(5) . . . . ? C38 C39 C40 C41 -1.2(6) . . . . ? C39 C40 C41 C42 -0.4(6) . . . . ? C40 C41 C42 O12 -178.7(3) . . . . ? C40 C41 C42 C37 0.5(5) . . . . ? C42 O12 C43 C44 167.0(3) . . . . ? C42 C37 C38 C39 -2.4(5) . . . . ? C43 O12 C42 C37 -172.9(3) . . . . ? C43 O12 C42 C41 6.4(5) . . . . ? C43 C44 C45 C46 -7.4(4) . . . . ? C43 C44 C45 C66 177.0(3) . . . . ? C44 C23 C24 O7 -109.0(3) . . . . ? C44 C45 C46 O13 73.2(3) . . . . ? C44 C45 C66 C1 3.7(4) . . . . ? C44 C45 C66 C65 -178.6(3) . . . . ? C46 O13 C47 C48 -120.7(4) . . . . ? C46 O13 C47 C52 62.7(4) . . . . ? C46 C45 C66 C1 -171.9(3) . . . . ? C46 C45 C66 C65 5.7(4) . . . . ? C47 O13 C46 C45 174.8(3) . . . . ? C47 C48 C49 C50 -0.9(7) . . . . ? C48 C47 C52 O14 -176.5(3) . . . . ? C48 C47 C52 C51 2.1(6) . . . . ? C48 C49 C50 C51 1.1(8) . . . . ? C49 C50 C51 C52 0.4(7) . . . . ? C50 C51 C52 O14 176.5(4) . . . . ? C50 C51 C52 C47 -2.0(6) . . . . ? C52 O14 C53 C54 151.2(3) . . . . ? C52 C47 C48 C49 -0.6(6) . . . . ? C53 O14 C52 C47 -156.6(3) . . . . ? C53 O14 C52 C51 25.0(5) . . . . ? C54 O15 C55 C56 176.4(3) . . . . ? C55 O15 C54 C53 167.6(3) . . . . ? C56 O16 C57 C58 -93.1(4) . . . . ? C57 O16 C56 C55 -179.0(3) . . . . ? C58 O17 C59 C60 -0.7(5) . . . . ? C58 O17 C59 C64 179.4(3) . . . . ? C59 O17 C58 C57 -178.5(3) . . . . ? C59 C60 C61 C62 1.7(6) . . . . ? C60 C59 C64 O18 179.3(3) . . . . ? C60 C59 C64 C63 -0.6(5) . . . . ? C60 C61 C62 C63 -0.7(6) . . . . ? C61 C62 C63 C64 -1.0(6) . . . . ? C62 C63 C64 O18 -178.3(3) . . . . ? C62 C63 C64 C59 1.6(5) . . . . ? C64 O18 C65 C66 170.4(3) . . . . ? C64 C59 C60 C61 -1.0(5) . . . . ? C65 O18 C64 C59 -175.3(3) . . . . ? C65 O18 C64 C63 4.6(5) . . . . ? C66 C1 C2 O1 75.0(4) . . . . ? C66 C1 C22 C21 -178.4(3) . . . . ? C66 C1 C22 C23 2.8(4) . . . . ? C66 C45 C46 O13 -111.1(3) . . . . ? C67 C88 C89 C90 178.6(3) . . . . ? C67 C88 C89 C110 -0.7(5) . . . . ? C68 O19 C69 C70 -1.2(5) . . . . ? C68 O19 C69 C74 176.9(3) . . . . ? C68 C67 C88 C87 2.2(4) . . . . ? C68 C67 C88 C89 179.7(3) . . . . ? C68 C67 C132 C111 -177.9(3) . . . . ? C68 C67 C132 C131 4.7(4) . . . . ? C69 O19 C68 C67 -166.9(3) . . . . ? C69 C70 C71 C72 1.1(5) . . . . ? C70 C69 C74 O20 178.0(3) . . . . ? C70 C69 C74 C73 -1.1(5) . . . . ? C70 C71 C72 C73 -0.2(6) . . . . ? C71 C72 C73 C74 -1.3(5) . . . . ? C72 C73 C74 O20 -177.0(3) . . . . ? C72 C73 C74 C69 2.0(5) . . . . ? C74 O20 C75 C76 174.4(3) . . . . ? C74 C69 C70 C71 -0.4(5) . . . . ? C75 O20 C74 C69 179.4(3) . . . . ? C75 O20 C74 C73 -1.5(5) . . . . ? C76 O21 C77 C78 178.2(4) . . . . ? C77 O21 C76 C75 108.0(4) . . . . ? C78 O22 C79 C80 -170.3(4) . . . . ? C79 O22 C78 C77 178.3(4) . . . . ? C80 O23 C81 C82 -20.1(5) . . . . ? C80 O23 C81 C86 162.9(3) . . . . ? C81 O23 C80 C79 -156.5(3) . . . . ? C81 C82 C83 C84 1.2(5) . . . . ? C82 C81 C86 O24 -179.2(3) . . . . ? C82 C81 C86 C85 -2.3(5) . . . . ? C82 C83 C84 C85 -1.2(5) . . . . ? C83 C84 C85 C86 -0.7(5) . . . . ? C84 C85 C86 O24 179.3(3) . . . . ? C84 C85 C86 C81 2.4(5) . . . . ? C86 O24 C87 C88 -167.5(3) . . . . ? C86 C81 C82 C83 0.5(5) . . . . ? C87 O24 C86 C81 -67.3(4) . . . . ? C87 O24 C86 C85 115.8(3) . . . . ? C87 C88 C89 C90 -3.8(5) . . . . ? C87 C88 C89 C110 176.9(3) . . . . ? C88 C67 C68 O19 66.9(4) . . . . ? C88 C67 C132 C111 0.8(4) . . . . ? C88 C67 C132 C131 -176.6(3) . . . . ? C88 C89 C90 O25 -109.9(3) . . . . ? C88 C89 C110 C109 179.3(3) . . . . ? C88 C89 C110 C111 -1.4(5) . . . . ? C89 C110 C111 C112 -178.4(3) . . . . ? C89 C110 C111 C132 3.2(5) . . . . ? C90 O25 C91 C92 -0.6(7) . . . . ? C90 O25 C91 C96 -179.8(4) . . . . ? C90 C89 C110 C109 0.0(5) . . . . ? C90 C89 C110 C111 179.3(3) . . . . ? C91 O25 C90 C89 176.8(3) . . . . ? C91 C92 C93 C94 -1.9(9) . . . . ? C92 C91 C96 O26 -177.6(7) . . . . ? C92 C91 C96 C95 0.1(9) . . . . ? C92 C93 C94 C95 3.8(14) . . . . ? C93 C94 C95 C96 -3.3(15) . . . . ? C94 C95 C96 O26 178.5(8) . . . . ? C94 C95 C96 C91 0.9(10) . . . . ? C96 O26 C97 C98 -176.0(8) . . . . ? C96 C91 C92 C93 0.5(10) . . . . ? C97 O26 C96 C91 179.2(6) . . . . ? C97 O26 C96 C95 1.9(11) . . . . ? C98 O27 C99 C100 171.1(7) . . . . ? C99 O27 C98 C97 91.5(9) . . . . ? C100 O28 C101 C102 -160.2(5) . . . . ? C101 O28 C100 C99 175.6(6) . . . . ? C102 O29 C103 C104 -20.2(6) . . . . ? C102 O29 C103 C108 160.5(4) . . . . ? C103 O29 C102 C101 -150.4(4) . . . . ? C103 C104 C105 C106 0.0(7) . . . . ? C104 C103 C108 O30 -179.4(3) . . . . ? C104 C103 C108 C107 -4.1(6) . . . . ? C104 C105 C106 C107 -2.2(7) . . . . ? C105 C106 C107 C108 1.2(7) . . . . ? C106 C107 C108 O30 177.4(4) . . . . ? C106 C107 C108 C103 1.9(6) . . . . ? C108 O30 C109 C110 -173.3(3) . . . . ? C108 C103 C104 C105 3.1(6) . . . . ? C109 O30 C108 C103 -64.6(4) . . . . ? C109 O30 C108 C107 120.0(4) . . . . ? C109 C110 C111 C112 0.9(4) . . . . ? C109 C110 C111 C132 -177.4(3) . . . . ? C110 C89 C90 O25 69.4(4) . . . . ? C110 C111 C112 O31 -105.9(3) . . . . ? C110 C111 C132 C67 -2.9(4) . . . . ? C110 C111 C132 C131 174.5(3) . . . . ? C112 O31 C113 C114 -0.2(6) . . . . ? C112 O31 C113 C118 178.1(3) . . . . ? C112 C111 C132 C67 178.7(3) . . . . ? C112 C111 C132 C131 -3.9(4) . . . . ? C113 O31 C112 C111 -168.2(3) . . . . ? C113 C114 C115 C116 -0.5(7) . . . . ? C114 C113 C118 O32 179.7(4) . . . . ? C114 C113 C118 C117 -0.3(6) . . . . ? C114 C115 C116 C117 1.4(8) . . . . ? C115 C116 C117 C118 -1.8(7) . . . . ? C116 C117 C118 O32 -178.8(4) . . . . ? C116 C117 C118 C113 1.2(7) . . . . ? C118 O32 C119 C120 177.5(4) . . . . ? C118 C113 C114 C115 -0.1(6) . . . . ? C119 O32 C118 C113 -179.9(4) . . . . ? C119 O32 C118 C117 0.1(6) . . . . ? C120 O33 C121 C122 179.5(3) . . . . ? C121 O33 C120 C119 93.2(4) . . . . ? C122 O34 C123 C124 -166.7(3) . . . . ? C123 O34 C122 C121 -176.3(3) . . . . ? C124 O35 C125 C126 -24.5(7) . . . . ? C124 O35 C125 C130 158.0(4) . . . . ? C125 O35 C124 C123 -154.2(4) . . . . ? C125 C126 C127 C128 -0.7(10) . . . . ? C126 C125 C130 O36 -177.5(5) . . . . ? C126 C125 C130 C129 -1.3(8) . . . . ? C126 C127 C128 C129 0.6(9) . . . . ? C127 C128 C129 C130 -0.9(9) . . . . ? C128 C129 C130 O36 177.6(5) . . . . ? C128 C129 C130 C125 1.2(8) . . . . ? C130 O36 C131 C132 -177.2(3) . . . . ? C130 C125 C126 C127 1.0(9) . . . . ? C131 O36 C130 C125 -62.8(5) . . . . ? C131 O36 C130 C129 121.0(4) . . . . ? C132 C67 C68 O19 -114.3(3) . . . . ? C132 C67 C88 C87 -176.6(3) . . . . ? C132 C67 C88 C89 1.0(5) . . . . ? C132 C111 C112 O31 72.5(4) . . . . ? loop_ _smtbx_masks_void_nr _smtbx_masks_void_average_x _smtbx_masks_void_average_y _smtbx_masks_void_average_z _smtbx_masks_void_volume _smtbx_masks_void_count_electrons _smtbx_masks_void_content 1 0.000 -0.854 0.477 1862.0 392.1 ? 2 0.332 0.511 0.756 11.2 0.0 ? 3 0.339 0.895 0.229 8.1 0.0 ? 4 0.661 0.105 0.771 8.1 0.0 ? 5 0.668 0.489 0.244 11.2 0.0 ?