#------------------------------------------------------------------------------ #$Date: 2024-06-13 05:30:55 +0300 (Thu, 13 Jun 2024) $ #$Revision: 292346 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/18/1571857.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_1571857 loop_ _publ_author_name 'Carroll, Robert C.' 'Coles, Simon J.' _publ_section_title ; Statistical optimization of guest uptake in crystalline sponges: grading structural outcomes. ; _journal_coeditor_code LT5068 _journal_issue 4 _journal_name_full IUCrJ _journal_paper_doi 10.1107/S2052252524004871 _journal_volume 11 _journal_year 2024 _chemical_formula_moiety 'C108 H72 I18 N36 Zn9, 1.245(C15 H16 O3), 2.722(C6 H12)' _chemical_formula_sum 'C143 H124.58 I18 N36 O3.73 Zn9' _chemical_formula_weight 5279.69 _chemical_name_systematic ; (2',6'-dimethoxy-[1,1'-biphenyl]-2-yl)methanol (absorbed in crystalline sponge) ; _space_group_crystal_system monoclinic _space_group_IT_number 15 _space_group_name_Hall '-C 2yc' _space_group_name_H-M_alt 'C 1 2/c 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_creation_date 2024-01-31 _audit_creation_method ; Olex2 1.5-alpha (compiled 2023.11.24 svn.r209d9fb2 for OlexSys, GUI svn.r6869) ; _cell_angle_alpha 90 _cell_angle_beta 100.198(3) _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 78.834(3) _cell_length_b 14.9690(3) _cell_length_c 41.7028(12) _cell_measurement_reflns_used 13450 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 67.9910 _cell_measurement_theta_min 2.2640 _cell_volume 48435(3) _computing_cell_refinement 'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)' _computing_data_collection 'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)' _computing_data_reduction 'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)' _computing_molecular_graphics 'Olex2 1.5-alpha (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5-alpha (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2016/6 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _diffrn_ambient_temperature 100(2) _diffrn_detector 'hybrid pixel array detector' _diffrn_detector_area_resol_mean 10 _diffrn_detector_dtime 0.000 _diffrn_detector_type 'Rigaku, HyPix 6000HE' _diffrn_measured_fraction_theta_full 0.994 _diffrn_measured_fraction_theta_max 0.993 _diffrn_measurement_details ; List of Runs (angles in degrees, time in seconds): # Type Start End Width t~exp~ \w \q \k \f Frames -------------------------------------------------------------------------- 1 \w -146.00 -85.20 0.38 2.00 -- -103.00-115.00-135.00 160 2 \w -108.00 -52.90 0.38 2.00 -- -103.00 115.00 -46.00 145 3 \w -112.00 -86.92 0.38 2.00 -- -103.00 165.00 100.00 66 4 \w -115.00 -64.84 0.38 2.00 -- -103.00-165.00 77.00 132 5 \w -95.00 -43.70 0.38 2.00 -- -103.00 77.00 -60.00 135 6 \w -129.00-101.64 0.38 2.00 -- -103.00 -15.00 120.00 72 7 \w -60.00 -33.78 0.38 2.00 -- -103.00 61.00 150.00 69 8 \w -130.00 -89.72 0.38 2.00 -- -103.00 -30.00 120.00 106 9 \w -60.00 -29.98 0.38 2.00 -- -103.00 61.00 -30.00 79 10 \w -173.00-135.00 0.38 2.00 -- -103.00 -30.00 120.00 100 11 \w -174.00-113.20 0.38 2.00 -- -103.00 -45.00 -90.00 160 12 \w 62.00 107.22 0.38 2.00 -- 101.75-115.00-135.00 119 13 \w 30.00 63.06 0.38 2.00 -- 101.75 -61.00 0.00 87 14 \w 29.00 54.46 0.38 2.00 -- 101.75 -61.00-120.00 67 15 \w 45.00 71.22 0.38 2.00 -- 101.75 -94.00-120.00 69 16 \w 46.00 72.22 0.38 2.00 -- 101.75 -61.00 -90.00 69 17 \w 33.00 71.76 0.38 2.00 -- 101.75 -61.00 30.00 102 18 \w 74.00 103.64 0.38 2.00 -- 101.75 -94.00-120.00 78 19 \w 30.00 72.56 0.38 2.00 -- 101.75 -61.00-150.00 112 20 \w -77.00 -50.78 0.38 0.50 -- -46.26-165.00 77.00 69 21 \w -102.00 -75.78 0.38 0.50 -- -46.26 165.00 100.00 69 22 \w 56.00 81.08 0.38 0.50 -- 46.26-165.00 77.00 66 23 \w 48.00 81.82 0.38 0.50 -- 46.26-115.00-135.00 89 24 \w 63.00 116.20 0.38 0.50 -- 46.26 165.00 100.00 140 25 \w -24.00 17.04 0.38 0.50 -- -46.26 19.00-120.00 108 26 \w -118.00 -32.12 0.38 0.50 -- -46.26 -57.00-120.00 226 27 \w -22.00 4.22 0.38 0.50 -- -46.26 19.00-150.00 69 28 \w -27.00 26.20 0.38 0.50 -- 46.26 -19.00-120.00 140 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_details 'Rigaku Oxford Difffraction, UG2 \k goniometer' _diffrn_measurement_device_type ; Rigaku 007HF equipped with Varimax confocal mirrors and a UG2 goniometer and HyPix 6000HE detector ; _diffrn_measurement_method 'profile data from \w-scans' _diffrn_measurement_specimen_support 'MiTeGen loops' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 -0.0132821000 _diffrn_orient_matrix_UB_12 -0.0014844000 _diffrn_orient_matrix_UB_13 0.0230324000 _diffrn_orient_matrix_UB_21 -0.0021640000 _diffrn_orient_matrix_UB_22 -0.1015879000 _diffrn_orient_matrix_UB_23 -0.0050492000 _diffrn_orient_matrix_UB_31 0.0146031000 _diffrn_orient_matrix_UB_32 -0.0164627000 _diffrn_orient_matrix_UB_33 0.0291795000 _diffrn_radiation_collimation 0.3 _diffrn_radiation_monochromator 'Varimax focusing mirrors' _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0696 _diffrn_reflns_av_unetI/netI 0.0590 _diffrn_reflns_Laue_measured_fraction_full 0.994 _diffrn_reflns_Laue_measured_fraction_max 0.993 _diffrn_reflns_limit_h_max 94 _diffrn_reflns_limit_h_min -93 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_l_max 50 _diffrn_reflns_limit_l_min -44 _diffrn_reflns_number 166422 _diffrn_reflns_point_group_measured_fraction_full 0.994 _diffrn_reflns_point_group_measured_fraction_max 0.993 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 68.250 _diffrn_reflns_theta_min 2.153 _diffrn_source 'Rotating anode' _diffrn_source_current 30.0 _diffrn_source_power 1.2 _diffrn_source_target Cu _diffrn_source_type 'Rigaku 007 HF' _diffrn_source_voltage 40.0 _exptl_absorpt_coefficient_mu 19.317 _exptl_absorpt_correction_T_max 0.448 _exptl_absorpt_correction_T_min 0.047 _exptl_absorpt_correction_type analytical _exptl_absorpt_process_details ; CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022) Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by R.C. Clark & J.S. Reid. (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour 'light yellow' _exptl_crystal_colour_modifier light _exptl_crystal_colour_primary yellow _exptl_crystal_density_diffrn 1.448 _exptl_crystal_description block _exptl_crystal_F_000 19908 _exptl_crystal_size_max 0.22 _exptl_crystal_size_mid 0.13 _exptl_crystal_size_min 0.05 _refine_diff_density_max 2.204 _refine_diff_density_min -1.767 _refine_diff_density_rms 0.298 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.062 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 2502 _refine_ls_number_reflns 44038 _refine_ls_number_restraints 1335 _refine_ls_restrained_S_all 1.051 _refine_ls_R_factor_all 0.1488 _refine_ls_R_factor_gt 0.1201 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.1403P)^2^+2693.1392P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.3400 _refine_ls_wR_factor_ref 0.3586 _reflns_Friedel_coverage 0.000 _reflns_number_gt 31061 _reflns_number_total 44038 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file lt5068.cif _cod_data_source_block 25_10_48c _cod_original_cell_volume 48435(2) _cod_database_code 1571857 _shelx_shelxl_version_number 2016/6 _chemical_oxdiff_formula '(Zn3 I6 N12 H24 C36) (C15 H16 O3)2 (C6 H12)3' _chemical_oxdiff_usercomment JP-9300-04 _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 0.445 _shelx_estimated_absorpt_t_min 0.101 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups At 1.5 times of: All C(H,H,H) groups, All O(H) groups 2. Restrained distances C2B-C1B = C3B-C2B = C4B-C3B = C5B-C4B = C6B-C5B = C6B-C1B 1.39 with sigma of 0.02 C2A-C1A = C3A-C2A = C4A-C3A = C5A-C4A = C6A-C5A = C6A-C1A 1.39 with sigma of 0.02 C8B-C7B = C9B-C8B = C9B-C10B = C11B-C10B = C12B-C11B = C7B-C12B 1.39 with sigma of 0.02 C7A-C4A 1.5 with sigma of 0.02 C7B-C4B 1.5 with sigma of 0.02 C5B-C13B 1.51 with sigma of 0.02 C5A-C13A 1.51 with sigma of 0.02 O2A-C8A 1.37 with sigma of 0.02 O3B-C15B = O1B-C13B = O2B-C14B 1.43 with sigma of 0.02 O2B-C8B = O3B-C12B 1.37 with sigma of 0.02 C833-C1O = C833-C834 = C1O-C832 = C832-C831 = C831-C835 = C835-C834 1.54 with sigma of 0.02 C821-C820 = C821-C822 = C820-C819 = C819-C824 = C824-C823 = C823-C822 1.54 with sigma of 0.02 C802-C801 = C802-C803 = C801-C806 = C806-C805 = C805-C804 = C804-C803 1.54 with sigma of 0.02 C829-C828 = C829-C830 = C828-C827 = C827-C826 = C826-C825 = C825-C830 1.54 with sigma of 0.02 C808-C807 = C808-C809 = C807-C812 = C812-C811 = C811-C810 = C810-C809 1.54 with sigma of 0.02 C815-C814 = C815-C816 = C814-C813 = C813-C818 = C818-C817 = C817-C816 1.54 with sigma of 0.02 C840-C839 = C840-C841 = C839-C838 = C838-C837 = C837-C836 = C836-C841 1.54 with sigma of 0.02 C1B-C3B = C2B-C4B = C3B-C5B = C4B-C6B = C5B-C1B = C6B-C2B 2.4 with sigma of 0.04 C1A-C3A = C2A-C4A = C3A-C5A = C4A-C6A = C5A-C1A = C6A-C2A 2.4 with sigma of 0.04 C7B-C9B = C8B-C10B = C9B-C11B = C10B-C12B = C11B-C7B = C12B-C8B 2.4 with sigma of 0.04 O1A-C5A 2.4 with sigma of 0.04 C8B-C14B 2.4 with sigma of 0.02 C5B-O1B 2.4 with sigma of 0.04 C833-C832 = C833-C835 = C1O-C831 = C832-C835 = C831-C834 2.54 with sigma of 0.04 C821-C819 = C821-C823 = C820-C824 = C819-C823 = C824-C822 2.54 with sigma of 0.04 C802-C806 = C802-C804 = C801-C805 = C806-C804 = C805-C803 2.54 with sigma of 0.04 C829-C827 = C829-C825 = C828-C826 = C827-C825 = C826-C830 2.54 with sigma of 0.04 C808-C812 = C808-C810 = C807-C811 = C812-C810 = C811-C809 2.54 with sigma of 0.04 C815-C813 = C815-C817 = C814-C818 = C813-C817 = C818-C816 2.54 with sigma of 0.04 C840-C838 = C840-C836 = C839-C837 = C838-C836 = C837-C841 2.54 with sigma of 0.04 C8A-C7A \\sim C9A-C8A \\sim C9A-C10A \\sim C11A-C10A \\sim C12A-C11A \\sim C7A-C12A with sigma of 0.02 C8A-C10A \\sim C9A-C11A \\sim C11A-C7A with sigma of 0.04 C7B-C10B \\sim C8B-C11B \\sim C9B-C12B with sigma of 0.04 C1A-C4A \\sim C2A-C5A \\sim C3A-C6A with sigma of 0.04 O2A-C14A \\sim O3A-C15A \\sim O1A-C13A with sigma of 0.02 C7B-O2B \\sim O2B-C9B with sigma of 0.04 C4B-C13B \\sim C13B-C6B with sigma of 0.04 C7B-O3B \\sim O3B-C11B with sigma of 0.02 C833-C1O \\sim C1O-C832 \\sim C832-C831 \\sim C831-C835 \\sim C835-C834 \\sim C834-C833 with sigma of 0.02 C833-C835 \\sim C832-C835 \\sim C1O-C834 \\sim C1O-C831 \\sim C831-C834 \\sim C833-C832 with sigma of 0.04 I309-Zn35 \\sim I409-Zn45 with sigma of 0.02 I310-Zn35 \\sim I410-Zn45 with sigma of 0.02 Zn35-N317 \\sim Zn45-N317 with sigma of 0.02 I309-I310 \\sim I409-I410 with sigma of 0.04 I309-N317 \\sim I409-N317 with sigma of 0.04 I310-N317 \\sim I410-N317 with sigma of 0.04 I306-Zn33 \\sim I406-Zn43 with sigma of 0.02 I305-Zn33 \\sim I405-Zn43 with sigma of 0.02 Zn33-N307 \\sim Zn43-N307 with sigma of 0.02 Zn33-N306 \\sim Zn43-N306 with sigma of 0.02 I306-I305 \\sim I406-I405 with sigma of 0.04 I306-N307 \\sim I406-N307 with sigma of 0.04 I306-N306 \\sim I406-N306 with sigma of 0.04 I305-N307 \\sim I405-N307 with sigma of 0.04 I305-N306 \\sim I405-N306 with sigma of 0.04 I314-Zn37 \\sim I414-Zn47 with sigma of 0.02 I313-Zn37 \\sim I413-Zn47 with sigma of 0.02 Zn37-N325 \\sim Zn47-N325 with sigma of 0.02 Zn37-N324 \\sim Zn47-N324 with sigma of 0.02 I314-I313 \\sim I414-I413 with sigma of 0.04 I314-N325 \\sim I414-N325 with sigma of 0.04 I314-N324 \\sim I414-N324 with sigma of 0.04 I313-N325 \\sim I413-N325 with sigma of 0.04 I313-N324 \\sim I413-N324 with sigma of 0.04 I403-Zn42 \\sim I303-Zn32 with sigma of 0.02 I404-Zn42 \\sim I304-Zn32 with sigma of 0.02 Zn42-N305 \\sim Zn32-N305 with sigma of 0.02 I403-I404 \\sim I303-I304 with sigma of 0.04 I403-N305 \\sim I303-N305 with sigma of 0.04 I404-N305 \\sim I304-N305 with sigma of 0.04 I317-Zn39 \\sim I417-Zn49 with sigma of 0.02 I318-Zn39 \\sim I418-Zn49 with sigma of 0.02 Zn39-N330 \\sim Zn49-N330 with sigma of 0.02 Zn39-N331 \\sim Zn49-N331 with sigma of 0.02 I317-I318 \\sim I417-I418 with sigma of 0.04 I317-N330 \\sim I417-N330 with sigma of 0.04 I317-N331 \\sim I417-N331 with sigma of 0.04 I318-N330 \\sim I418-N330 with sigma of 0.04 I318-N331 \\sim I418-N331 with sigma of 0.04 I315-Zn38 \\sim I415-Zn48 with sigma of 0.02 I316-Zn38 \\sim I416-Zn48 with sigma of 0.02 Zn38-N329 \\sim Zn48-N329 with sigma of 0.02 I315-I316 \\sim I415-I416 with sigma of 0.04 I315-N329 \\sim I415-N329 with sigma of 0.04 I316-N329 \\sim I416-N329 with sigma of 0.04 I302-Zn31 \\sim I402-Zn41 with sigma of 0.02 I301-Zn31 \\sim I401-Zn41 with sigma of 0.02 Zn31-N301 \\sim Zn41-N301 with sigma of 0.02 I302-I301 \\sim I402-I401 with sigma of 0.04 I302-N301 \\sim I402-N301 with sigma of 0.04 I301-N301 \\sim I401-N301 with sigma of 0.04 I516-Zn58 \\sim I416-Zn48 with sigma of 0.02 I515-Zn58 \\sim I415-Zn48 with sigma of 0.02 I312-Zn36 \\sim I412-Zn46 with sigma of 0.02 I311-Zn36 \\sim I411-Zn46 with sigma of 0.02 Zn36-N319 \\sim Zn46-N319 with sigma of 0.02 Zn36-N318 \\sim Zn46-N318 with sigma of 0.02 I312-I311 \\sim I412-I411 with sigma of 0.04 I312-N319 \\sim I412-N319 with sigma of 0.04 I312-N318 \\sim I412-N318 with sigma of 0.04 I311-N319 \\sim I411-N319 with sigma of 0.04 I311-N318 \\sim I411-N318 with sigma of 0.04 I512-Zn56 \\sim I412-Zn46 with sigma of 0.02 I511-Zn56 \\sim I411-Zn46 with sigma of 0.02 I307-Zn34 \\sim I407-Zn44 with sigma of 0.02 I308-Zn34 \\sim I408-Zn44 with sigma of 0.02 Zn34-N313 \\sim Zn44-N313 with sigma of 0.02 Zn34-N312 \\sim Zn44-N312 with sigma of 0.02 I307-I308 \\sim I407-I408 with sigma of 0.04 I307-N313 \\sim I407-N313 with sigma of 0.04 I307-N312 \\sim I407-N312 with sigma of 0.04 I308-N313 \\sim I408-N313 with sigma of 0.04 I308-N312 \\sim I408-N312 with sigma of 0.04 C821-C820 \\sim C820-C819 \\sim C819-C824 \\sim C824-C823 \\sim C823-C822 \\sim C822-C821 with sigma of 0.02 C821-C823 \\sim C819-C823 \\sim C820-C822 \\sim C820-C824 \\sim C824-C822 \\sim C821-C819 with sigma of 0.04 C802-C801 \\sim C801-C806 \\sim C806-C805 \\sim C805-C804 \\sim C804-C803 \\sim C803-C802 with sigma of 0.02 C802-C804 \\sim C806-C804 \\sim C801-C803 \\sim C801-C805 \\sim C805-C803 \\sim C802-C806 with sigma of 0.04 C829-C828 \\sim C828-C827 \\sim C827-C826 \\sim C826-C825 \\sim C825-C830 \\sim C830-C829 with sigma of 0.02 C829-C825 \\sim C827-C825 \\sim C828-C830 \\sim C828-C826 \\sim C826-C830 \\sim C829-C827 with sigma of 0.04 C808-C807 \\sim C807-C812 \\sim C812-C811 \\sim C811-C810 \\sim C810-C809 \\sim C809-C808 with sigma of 0.02 C808-C810 \\sim C812-C810 \\sim C807-C809 \\sim C807-C811 \\sim C811-C809 \\sim C808-C812 with sigma of 0.04 C815-C814 \\sim C814-C813 \\sim C813-C818 \\sim C818-C817 \\sim C817-C816 \\sim C816-C815 with sigma of 0.02 C815-C817 \\sim C813-C817 \\sim C814-C816 \\sim C814-C818 \\sim C818-C816 \\sim C815-C813 with sigma of 0.04 C840-C839 \\sim C839-C838 \\sim C838-C837 \\sim C837-C836 \\sim C836-C841 \\sim C841-C840 with sigma of 0.02 C840-C836 \\sim C838-C836 \\sim C839-C841 \\sim C839-C837 \\sim C837-C841 \\sim C840-C838 with sigma of 0.04 3. Restrained planarity C7B, C8B, C9B, C10B, C11B, C12B with sigma of 0.1 C4B, C5B, C6B, C13B with sigma of 0.1 4. Uiso/Uaniso restraints and constraints C7A \\sim O2A \\sim C8A \\sim C14A \\sim C9A \\sim C4A \\sim C12A \\sim C10A \\sim C3A \\sim C5A \\sim C11A \\sim O3A \\sim C2A \\sim C13A \\sim C6A \\sim C15A \\sim C1A \\sim O1A: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A C9B \\sim C4B \\sim C5B \\sim C3B \\sim C7B \\sim C6B \\sim C13B \\sim C2B \\sim C12B \\sim C8B \\sim C1B \\sim O1B \\sim O3B \\sim C11B \\sim O2B \\sim C15B \\sim C10B \\sim C14B: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A C833 \\sim C1O \\sim C832 \\sim C831 \\sim C835 \\sim C834: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A I407 \\sim I307 \\sim Zn44 \\sim Zn34 \\sim I308 \\sim I408: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A C821 \\sim C820 \\sim C819 \\sim C824 \\sim C823 \\sim C822: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A C802 \\sim C801 \\sim C806 \\sim C805 \\sim C804 \\sim C803: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A C829 \\sim C828 \\sim C827 \\sim C826 \\sim C825 \\sim C830: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A C808 \\sim C807 \\sim C812 \\sim C811 \\sim C810 \\sim C809: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A C815 \\sim C814 \\sim C813 \\sim C818 \\sim C817 \\sim C816: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A C840 \\sim C839 \\sim C838 \\sim C837 \\sim C836 \\sim C841: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A Uanis(Zn35) = Uanis(Zn45) 5. Rigid body (RIGU) restrains C2B, C4B, C5B, C3B, C7B, C6B, C13B, C12B, C8B, C1B, O1B, O3B, C11B, O2B, C9B, C15B, C10B, C14B with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C833, C1O, C832, C831, C835, C834 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 I407, I307, Zn44, Zn34, I308, I408 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C821, C820, C819, C824, C823, C822 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C802, C801, C806, C805, C804, C803 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C829, C828, C827, C826, C825, C830 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C808, C807, C812, C811, C810, C809 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C815, C814, C813, C818, C817, C816 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C840, C839, C838, C837, C836, C841 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 I312, Zn36, Zn46, I511, I311, I411, I412 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 N336, C399, C403, C402, C401, C400 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 6. Others Sof(I406)=Sof(Zn43)=Sof(I405)=1-FVAR(1) Sof(I306)=Sof(I305)=Sof(Zn33)=FVAR(1) Sof(I418)=Sof(Zn49)=Sof(I417)=1-FVAR(2) Sof(I317)=Sof(I318)=Sof(Zn39)=FVAR(2) Sof(I410)=Sof(Zn45)=Sof(I409)=1-FVAR(3) Sof(I309)=Sof(I310)=Sof(Zn35)=FVAR(3) Sof(I304)=Sof(Zn32)=Sof(I303)=1-FVAR(4) Sof(I403)=Sof(I404)=Sof(Zn42)=FVAR(4) Sof(Zn44)=Sof(I408)=Sof(I407)=1-FVAR(5) Sof(I307)=Sof(I308)=Sof(Zn34)=FVAR(5) Fixed Sof: I302(0.48775) I301(0.48775) I312(0.45641) I311(0.45641) I314(0.48782) I313(0.48782) I315(0.69263) I316(0.69263) Zn36(0.45641) Zn31(0.48775) Zn37(0.48782) Zn38(0.69263) O2A(0.85819) O3A(0.85819) O1A(0.85819) H1A(0.85819) C7A(0.85819) C3A(0.85819) H3A(0.85819) C1A(0.85819) H1AA(0.85819) C4A(0.85819) C6A(0.85819) H6A(0.85819) C5A(0.85819) C2A(0.85819) H2A(0.85819) C8A(0.85819) C12A(0.85819) C11A(0.85819) H11A(0.85819) C13A(0.85819) H13A(0.85819) H13B(0.85819) C10A(0.85819) H10A(0.85819) C9A(0.85819) H9A(0.85819) C14A(0.85819) H14A(0.85819) H14B(0.85819) H14C(0.85819) C15A(0.85819) H15A(0.85819) H15B(0.85819) H15C(0.85819) I414(0.41004) Zn47(0.41004) I413(0.41004) I416(0.25839) Zn48(0.25839) I415(0.25839) I402(0.35696) Zn41(0.35696) I401(0.35696) I514(0.10212) I513(0.10212) Zn57(0.10212) I502(0.1553) I501(0.1553) Zn51(0.1553) I515(0.04897) I516(0.04897) Zn58(0.04897) I412(0.50082) Zn46(0.50082) I411(0.50082) I512(0.04278) I511(0.04278) Zn56(0.04278) C4B(0.38664) O3B(0.38664) C6B(0.38664) H6B(0.38664) C2B(0.38664) H2B(0.38664) C5B(0.38664) C3B(0.38664) H3B(0.38664) C12B(0.38664) C11B(0.38664) H11B(0.38664) C1B(0.38664) H1B(0.38664) C7B(0.38664) C15B(0.38664) H15D(0.38664) H15E(0.38664) H15F(0.38664) C821(0.40836) H82A(0.40836) H82B(0.40836) C820(0.40836) H82C(0.40836) H82D(0.40836) C819(0.40836) H81A(0.40836) H81B(0.40836) C824(0.40836) H82E(0.40836) H82F(0.40836) C823(0.40836) H82G(0.40836) H82H(0.40836) C822(0.40836) H82I(0.40836) H82J(0.40836) C802(0.47319) H80A(0.47319) H80B(0.47319) C801(0.47319) H80C(0.47319) H80D(0.47319) C806(0.47319) H80E(0.47319) H80F(0.47319) C805(0.47319) H80G(0.47319) H80H(0.47319) C804(0.47319) H80I(0.47319) H80J(0.47319) C803(0.47319) H80K(0.47319) H80L(0.47319) C829(0.37592) H82K(0.37592) H82L(0.37592) C828(0.37592) H82M(0.37592) H82N(0.37592) C827(0.37592) H82O(0.37592) H82P(0.37592) C826(0.37592) H82Q(0.37592) H82R(0.37592) C825(0.37592) H82S(0.37592) H82T(0.37592) C830(0.37592) H83A(0.37592) H83B(0.37592) C808(0.45898) H80M(0.45898) H80N(0.45898) C807(0.45898) H80O(0.45898) H80P(0.45898) C812(0.45898) H81C(0.45898) H81D(0.45898) C811(0.45898) H81E(0.45898) H81F(0.45898) C810(0.45898) H81G(0.45898) H81H(0.45898) C809(0.45898) H80Q(0.45898) H80R(0.45898) C833(0.32277) H83C(0.32277) H83D(0.32277) C1O(0.32277) H1OA(0.32277) H1OB(0.32277) C832(0.32277) H83E(0.32277) H83F(0.32277) C831(0.32277) H83G(0.32277) H83H(0.32277) C835(0.32277) H83I(0.32277) H83J(0.32277) C834(0.32277) H83K(0.32277) H83L(0.32277) C815(0.44738) H81I(0.44738) H81J(0.44738) C814(0.44738) H81K(0.44738) H81L(0.44738) C813(0.44738) H81M(0.44738) H81N(0.44738) C818(0.44738) H81O(0.44738) H81P(0.44738) C817(0.44738) H81Q(0.44738) H81R(0.44738) C816(0.44738) H81S(0.44738) H81T(0.44738) C10B(0.38664) H10B(0.38664) C13B(0.38664) H13C(0.38664) H13D(0.38664) O2B(0.38664) C9B(0.38664) H9B(0.38664) O1B(0.38664) H1BA(0.38664) C8B(0.38664) C14B(0.38664) H14D(0.38664) H14E(0.38664) H14F(0.38664) C840(0.23534) H84A(0.23534) H84B(0.23534) C839(0.23534) H83M(0.23534) H83N(0.23534) C838(0.23534) H83O(0.23534) H83P(0.23534) C837(0.23534) H83Q(0.23534) H83R(0.23534) C836(0.23534) H83S(0.23534) H83T(0.23534) C841(0.23534) H84C(0.23534) H84D(0.23534) Fixed Uiso: I514(0.08) I513(0.08) Zn57(0.08) I515(0.08) I516(0.08) Zn58(0.08) I512(0.08) I511(0.08) Zn56(0.08) C840(0.08) C839(0.08) C838(0.08) C837(0.08) C836(0.08) C841(0.08) 7.a Secondary CH2 refined with riding coordinates: C13A(H13A,H13B), C821(H82A,H82B), C820(H82C,H82D), C819(H81A,H81B), C824(H82E, H82F), C823(H82G,H82H), C822(H82I,H82J), C802(H80A,H80B), C801(H80C,H80D), C806(H80E,H80F), C805(H80G,H80H), C804(H80I,H80J), C803(H80K,H80L), C829(H82K, H82L), C828(H82M,H82N), C827(H82O,H82P), C826(H82Q,H82R), C825(H82S,H82T), C830(H83A,H83B), C808(H80M,H80N), C807(H80O,H80P), C812(H81C,H81D), C811(H81E, H81F), C810(H81G,H81H), C809(H80Q,H80R), C833(H83C,H83D), C1O(H1OA,H1OB), C832(H83E,H83F), C831(H83G,H83H), C835(H83I,H83J), C834(H83K,H83L), C815(H81I, H81J), C814(H81K,H81L), C813(H81M,H81N), C818(H81O,H81P), C817(H81Q,H81R), C816(H81S,H81T), C13B(H13C,H13D), C840(H84A,H84B), C839(H83M,H83N), C838(H83O, H83P), C837(H83Q,H83R), C836(H83S,H83T), C841(H84C,H84D) 7.b Aromatic/amide H refined with riding coordinates: C347(H347), C338(H338), C367(H367), C364(H364), C348(H348), C355(H355), C323(H323), C349(H349), C340(H340), C341(H341), C356(H356), C365(H365), C301(H301), C353(H353), C354(H354), C313(H313), C322(H322), C335(H335), C337(H337), C336(H336), C351(H351), C315(H315), C3A(H3A), C346(H346), C318(H318), C1A(H1AA), C314(H314), C328(H328), C333(H333), C319(H319), C332(H332), C6A(H6A), C385(H385), C304(H304), C329(H329), C366(H366), C387(H387), C2A(H2A), C350(H350), C320(H320), C390(H390), C305(H305), C384(H384), C312(H312), C395(H395), C317(H317), C302(H302), C374(H374), C377(H377), C311(H311), C11A(H11A), C376(H376), C405(H405), C394(H394), C331(H331), C386(H386), C10A(H10A), C310(H310), C373(H373), C372(H372), C389(H389), C9A(H9A), C383(H383), C403(H403), C404(H404), C368(H368), C371(H371), C359(H359), C402(H402), C382(H382), C330(H330), C358(H358), C401(H401), C408(H408), C369(H369), C407(H407), C391(H391), C400(H400), C392(H392), C6B(H6B), C2B(H2B), C3B(H3B), C11B(H11B), C1B(H1B), C10B(H10B), C9B(H9B) 7.c Tetrahedral OH refined with riding coordinates: O1A(H1A), O1B(H1BA) 7.d Idealised Me refined with everything fixed: C14A(H14A,H14B,H14C), C15A(H15A,H15B,H15C), C15B(H15D,H15E,H15F), C14B(H14D, H14E,H14F) ; _shelx_res_file ; TITL 2022ncs7353a_rc1_a.res in C2/c 2022ncs7353a_rc1.res created by SHELXL-2016/6 at 11:36:30 on 31-Jan-2024 REM Old TITL 2022NCS7353a_RC1 in C2/c REM SHELXT solution in C2/c REM R1 0.352, Rweak 0.059, Alpha 0.087, Orientation as input REM Formula found by SHELXT: C128 N26 O15 Zn17 I418 CELL 1.54184 78.8342 14.969 41.7028 90 100.198 90 ZERR 8 0.0026 0.0003 0.0012 0 0.003 0 LATT 7 SYMM -X,+Y,0.5-Z SFAC C H I N O Zn UNIT 1144.03 996.64 144 288 29.88 72 DFIX 1.39 C2B C1B C3B C2B C4B C3B C5B C4B C6B C5B C6B C1B DFIX 1.39 C2A C1A C3A C2A C4A C3A C5A C4A C6A C5A C6A C1A DFIX 1.39 C8B C7B C9B C8B C9B C10B C11B C10B C12B C11B C7B C12B SADI C8A C7A C9A C8A C9A C10A C11A C10A C12A C11A C7A C12A DANG 2.4 C1B C3B C2B C4B C3B C5B C4B C6B C5B C1B C6B C2B DANG 2.4 C1A C3A C2A C4A C3A C5A C4A C6A C5A C1A C6A C2A DANG 2.4 C7B C9B C8B C10B C9B C11B C10B C12B C11B C7B C12B C8B SADI 0.04 C8A C10A C9A C11A C11A C7A SADI 0.04 C7B C10B C8B C11B C9B C12B SADI 0.04 C1A C4A C2A C5A C3A C6A FLAT C7B C8B C9B C10B C11B C12B SADI O2A C14A O3A C15A O1A C13A DFIX 1.5 C7A C4A DFIX 1.5 C7B C4B DFIX 1.51 C5B C13B DFIX 1.51 C5A C13A DFIX 1.37 O2A C8A DFIX 1.43 O3B C15B O1B C13B O2B C14B FLAT C4B C5B C6B C13B DANG 2.4 O1A C5A DANG 2.4 0.02 C8B C14B SIMU C7A O2A C8A C14A C9A C4A C12A C10A C3A C5A C11A O3A C2A C13A C6A C15A = C1A O1A SADI 0.04 C7B O2B O2B C9B SADI 0.04 C4B C13B C13B C6B DANG 2.4 C5B O1B DFIX 1.37 O2B C8B O3B C12B SADI C7B O3B O3B C11B SIMU C9B C4B C5B C3B C7B C6B C13B C2B C12B C8B C1B O1B O3B C11B O2B C15B = C10B C14B RIGU C2B C4B C5B C3B C7B C6B C13B C12B C8B C1B O1B O3B C11B O2B C9B C15B = C10B C14B DFIX 1.54 C833 C1O C833 C834 C1O C832 C832 C831 C831 C835 C835 C834 DANG 2.54 C833 C832 C833 C835 C1O C831 C832 C835 C831 C834 SADI C833 C1O C1O C832 C832 C831 C831 C835 C835 C834 C834 C833 SADI 0.04 C833 C835 C832 C835 C1O C834 C1O C831 C831 C834 C833 C832 SIMU C833 C1O C832 C831 C835 C834 RIGU C833 C1O C832 C831 C835 C834 SADI I309 Zn35 I409 Zn45 SADI I310 Zn35 I410 Zn45 SADI Zn35 N317 Zn45 N317 SADI 0.04 I309 I310 I409 I410 SADI 0.04 I309 N317 I409 N317 SADI 0.04 I310 N317 I410 N317 SADI I306 Zn33 I406 Zn43 SADI I305 Zn33 I405 Zn43 SADI Zn33 N307 Zn43 N307 SADI Zn33 N306 Zn43 N306 SADI 0.04 I306 I305 I406 I405 SADI 0.04 I306 N307 I406 N307 SADI 0.04 I306 N306 I406 N306 SADI 0.04 I305 N307 I405 N307 SADI 0.04 I305 N306 I405 N306 SADI I314 Zn37 I414 Zn47 SADI I313 Zn37 I413 Zn47 SADI Zn37 N325 Zn47 N325 SADI Zn37 N324 Zn47 N324 SADI 0.04 I314 I313 I414 I413 SADI 0.04 I314 N325 I414 N325 SADI 0.04 I314 N324 I414 N324 SADI 0.04 I313 N325 I413 N325 SADI 0.04 I313 N324 I413 N324 SADI I403 Zn42 I303 Zn32 SADI I404 Zn42 I304 Zn32 SADI Zn42 N305 Zn32 N305 SADI 0.04 I403 I404 I303 I304 SADI 0.04 I403 N305 I303 N305 SADI 0.04 I404 N305 I304 N305 SADI I317 Zn39 I417 Zn49 SADI I318 Zn39 I418 Zn49 SADI Zn39 N330 Zn49 N330 SADI Zn39 N331 Zn49 N331 SADI 0.04 I317 I318 I417 I418 SADI 0.04 I317 N330 I417 N330 SADI 0.04 I317 N331 I417 N331 SADI 0.04 I318 N330 I418 N330 SADI 0.04 I318 N331 I418 N331 SADI I315 Zn38 I415 Zn48 SADI I316 Zn38 I416 Zn48 SADI Zn38 N329 Zn48 N329 SADI 0.04 I315 I316 I415 I416 SADI 0.04 I315 N329 I415 N329 SADI 0.04 I316 N329 I416 N329 SADI I302 Zn31 I402 Zn41 SADI I301 Zn31 I401 Zn41 SADI Zn31 N301 Zn41 N301 SADI 0.04 I302 I301 I402 I401 SADI 0.04 I302 N301 I402 N301 SADI 0.04 I301 N301 I401 N301 SADI I516 Zn58 I416 Zn48 SADI I515 Zn58 I415 Zn48 SADI I312 Zn36 I412 Zn46 SADI I311 Zn36 I411 Zn46 SADI Zn36 N319 Zn46 N319 SADI Zn36 N318 Zn46 N318 SADI 0.04 I312 I311 I412 I411 SADI 0.04 I312 N319 I412 N319 SADI 0.04 I312 N318 I412 N318 SADI 0.04 I311 N319 I411 N319 SADI 0.04 I311 N318 I411 N318 SADI I512 Zn56 I412 Zn46 SADI I511 Zn56 I411 Zn46 SADI I307 Zn34 I407 Zn44 SADI I308 Zn34 I408 Zn44 SADI Zn34 N313 Zn44 N313 SADI Zn34 N312 Zn44 N312 SADI 0.04 I307 I308 I407 I408 SADI 0.04 I307 N313 I407 N313 SADI 0.04 I307 N312 I407 N312 SADI 0.04 I308 N313 I408 N313 SADI 0.04 I308 N312 I408 N312 SIMU I407 I307 Zn44 Zn34 I308 I408 RIGU I407 I307 Zn44 Zn34 I308 I408 EADP Zn35 Zn45 DFIX 1.54 C821 C820 C821 C822 C820 C819 C819 C824 C824 C823 C823 C822 DANG 2.54 C821 C819 C821 C823 C820 C824 C819 C823 C824 C822 SADI C821 C820 C820 C819 C819 C824 C824 C823 C823 C822 C822 C821 SADI 0.04 C821 C823 C819 C823 C820 C822 C820 C824 C824 C822 C821 C819 SIMU C821 C820 C819 C824 C823 C822 RIGU C821 C820 C819 C824 C823 C822 DFIX 1.54 C802 C801 C802 C803 C801 C806 C806 C805 C805 C804 C804 C803 DANG 2.54 C802 C806 C802 C804 C801 C805 C806 C804 C805 C803 SADI C802 C801 C801 C806 C806 C805 C805 C804 C804 C803 C803 C802 SADI 0.04 C802 C804 C806 C804 C801 C803 C801 C805 C805 C803 C802 C806 SIMU C802 C801 C806 C805 C804 C803 RIGU C802 C801 C806 C805 C804 C803 DFIX 1.54 C829 C828 C829 C830 C828 C827 C827 C826 C826 C825 C825 C830 DANG 2.54 C829 C827 C829 C825 C828 C826 C827 C825 C826 C830 SADI C829 C828 C828 C827 C827 C826 C826 C825 C825 C830 C830 C829 SADI 0.04 C829 C825 C827 C825 C828 C830 C828 C826 C826 C830 C829 C827 SIMU C829 C828 C827 C826 C825 C830 RIGU C829 C828 C827 C826 C825 C830 DFIX 1.54 C808 C807 C808 C809 C807 C812 C812 C811 C811 C810 C810 C809 DANG 2.54 C808 C812 C808 C810 C807 C811 C812 C810 C811 C809 SADI C808 C807 C807 C812 C812 C811 C811 C810 C810 C809 C809 C808 SADI 0.04 C808 C810 C812 C810 C807 C809 C807 C811 C811 C809 C808 C812 SIMU C808 C807 C812 C811 C810 C809 RIGU C808 C807 C812 C811 C810 C809 DFIX 1.54 C815 C814 C815 C816 C814 C813 C813 C818 C818 C817 C817 C816 DANG 2.54 C815 C813 C815 C817 C814 C818 C813 C817 C818 C816 SADI C815 C814 C814 C813 C813 C818 C818 C817 C817 C816 C816 C815 SADI 0.04 C815 C817 C813 C817 C814 C816 C814 C818 C818 C816 C815 C813 SIMU C815 C814 C813 C818 C817 C816 RIGU C815 C814 C813 C818 C817 C816 DFIX 1.54 C840 C839 C840 C841 C839 C838 C838 C837 C837 C836 C836 C841 DANG 2.54 C840 C838 C840 C836 C839 C837 C838 C836 C837 C841 SADI C840 C839 C839 C838 C838 C837 C837 C836 C836 C841 C841 C840 SADI 0.04 C840 C836 C838 C836 C839 C841 C839 C837 C837 C841 C840 C838 SIMU C840 C839 C838 C837 C836 C841 RIGU C840 C839 C838 C837 C836 C841 RIGU I312 Zn36 Zn46 I511 I311 I411 I412 RIGU N336 C399 C403 C402 C401 C400 L.S. 10 PLAN 179 SIZE 0.05 0.13 0.22 TEMP -173(2) CONF BIND C14B O2B FREE Zn56 C359 BOND $H LIST 6 MORE -1 fmap 2 acta OMIT -38 2 4 OMIT -27 1 18 OMIT -22 0 20 OMIT -17 1 10 OMIT -12 6 18 OMIT -8 4 34 OMIT -5 3 19 OMIT -5 5 19 OMIT -3 3 3 OMIT -2 0 4 OMIT -2 4 22 OMIT 1 3 19 OMIT 9 3 9 REM REM REM WGHT 0.140300 2693.139160 FVAR 0.01962 0.68555 0.46045 0.57782 0.33664 0.65559 PART 1 I306 3 0.585772 0.502358 0.757310 21.00000 0.09233 0.02968 = 0.02722 -0.00709 0.01391 0.00448 I309 3 0.451557 0.114674 0.785467 41.00000 0.07556 0.07742 = 0.08761 0.05039 0.04611 0.03718 I307 3 0.441401 0.965968 0.659080 61.00000 0.08060 0.01951 = 0.07593 -0.00089 0.02233 0.00669 I308 3 0.440872 0.965021 0.552871 61.00000 0.14981 0.07131 = 0.07004 0.04388 0.01137 0.00760 I310 3 0.398261 0.033192 0.733012 41.00000 0.12218 0.02909 = 0.06690 -0.01298 0.04595 -0.02062 I302 3 0.602230 1.475929 0.910572 10.48775 0.06795 0.03100 = 0.04328 -0.00445 0.01593 -0.00079 I403 3 0.617524 0.599276 1.105998 51.00000 0.23259 0.12865 = 0.09914 0.06393 0.09906 0.09432 I404 3 0.563116 0.513731 1.063031 51.00000 0.34730 0.08827 = 0.14115 -0.05073 0.14300 -0.02044 I301 3 0.607156 1.390043 1.013274 10.48775 0.11709 0.03019 = 0.04156 -0.00201 0.02701 0.00638 I305 3 0.634465 0.656842 0.754692 21.00000 0.07280 0.07654 = 0.05388 -0.01552 0.01114 0.01295 I312 3 0.418212 0.011995 0.447248 10.45641 0.36558 0.02962 = 0.01240 -0.00724 0.04227 -0.05002 I311 3 0.466653 0.155572 0.435703 10.45641 0.16396 0.11231 = 0.03298 -0.01826 0.01542 0.06652 I317 3 0.302082 -0.336120 0.094866 31.00000 0.06195 0.09671 = 0.06950 -0.01979 0.01023 0.01508 I318 3 0.252871 -0.478034 0.101010 31.00000 0.08613 0.06002 = 0.08640 -0.00894 0.01329 0.00079 I314 3 0.270020 0.493937 0.248990 10.48782 0.04498 0.03344 = 0.07390 0.01029 0.00748 0.00329 I313 3 0.271819 0.420871 0.352649 10.48782 0.09848 0.04957 = 0.06347 -0.00269 0.03602 -0.01187 I315 3 0.281781 -0.390120 0.442782 10.69263 0.11637 0.09305 = 0.08090 0.03213 0.04249 0.04430 ZN35 6 0.421690 0.146591 0.753643 41.00000 0.11562 0.02991 = 0.03846 0.00471 0.04038 0.00421 I316 3 0.227550 -0.476106 0.397996 10.69263 0.15944 0.05889 = 0.10538 -0.02543 0.07356 -0.02699 ZN33 6 0.603113 0.646488 0.760206 21.00000 0.06453 0.03367 = 0.03542 -0.00214 0.01052 0.01088 ZN34 6 0.452424 0.908010 0.609831 61.00000 0.07537 0.01257 = 0.05873 0.00257 0.00071 -0.00141 ZN42 6 0.587313 0.626973 1.075268 51.00000 0.24347 0.08829 = 0.03684 0.03425 0.07605 0.05412 ZN36 6 0.435707 0.152215 0.445004 10.45641 0.17449 0.02529 = 0.00818 -0.00852 0.01804 0.01581 ZN39 6 0.271362 -0.337796 0.103948 31.00000 0.05665 0.08364 = 0.06800 0.00841 0.02389 0.01179 ZN31 6 0.615491 1.373568 0.957459 10.48775 0.06791 0.03305 = 0.04325 -0.00490 0.02020 -0.00139 ZN37 6 0.282239 0.399913 0.298961 10.48782 0.04851 0.02865 = 0.06001 0.00205 0.01361 -0.00745 ZN38 6 0.251359 -0.363395 0.412893 10.69263 0.09851 0.04585 = 0.06128 0.00889 0.03748 0.01127 PART 0 N310 4 0.539684 1.037642 0.626596 11.00000 0.09782 0.03524 = 0.03163 -0.00548 0.03023 -0.00589 N316 4 0.436301 0.312147 0.603141 11.00000 0.08920 0.02353 = 0.02203 0.00375 0.01475 -0.00471 N314 4 0.443718 0.444141 0.578561 11.00000 0.07769 0.02677 = 0.02285 0.00272 0.01894 -0.00371 N304 4 0.597245 0.787703 0.919109 11.00000 0.09987 0.02947 = 0.03230 0.00832 0.02375 0.01434 N317 4 0.426266 0.217880 0.713785 11.00000 0.12171 0.03038 = 0.02033 -0.00090 0.02878 0.00243 N308 4 0.542492 0.903692 0.657564 11.00000 0.11550 0.03135 = 0.01408 -0.00308 0.01213 -0.00805 N328 4 0.266916 -0.191405 0.263638 11.00000 0.07208 0.03501 = 0.05470 0.01411 0.01868 -0.00017 N315 4 0.442044 0.442879 0.634836 11.00000 0.07501 0.02985 = 0.03400 0.00364 0.02368 -0.00141 N319 4 0.421268 0.234969 0.411379 11.00000 0.11906 0.03518 = 0.02049 0.00022 0.01930 -0.00296 N302 4 0.603581 0.927176 0.896725 11.00000 0.09369 0.04039 = 0.02906 -0.00024 0.02930 0.00132 N313 4 0.450356 0.769013 0.609800 11.00000 0.08568 0.02959 = 0.04342 0.00113 0.01679 -0.00317 N323 4 0.410390 0.756065 0.277966 11.00000 0.08838 0.02852 = 0.03501 0.00312 0.02502 0.00789 N309 4 0.567203 0.985652 0.651532 11.00000 0.09791 0.03805 = 0.03512 -0.01066 0.02532 -0.00046 N326 4 0.275484 -0.053698 0.241553 11.00000 0.06763 0.03291 = 0.07071 0.01680 0.02036 0.00079 N321 4 0.397031 0.477037 0.334266 11.00000 0.07976 0.03718 = 0.03674 0.01807 0.02397 0.01089 N307 4 0.589914 0.731558 0.725440 11.00000 0.08517 0.03488 = 0.02955 0.00596 0.02134 -0.00186 N322 4 0.369440 0.528438 0.309170 11.00000 0.08017 0.04381 = 0.03365 -0.00408 0.01193 -0.00334 N305 4 0.589946 0.686103 1.031083 11.00000 0.13141 0.03027 = 0.04009 0.00699 0.02100 0.02065 N312 4 0.478613 0.924593 0.617373 11.00000 0.11343 0.03054 = 0.03150 0.00278 0.01769 0.00486 N318 4 0.436057 0.220788 0.487156 11.00000 0.13062 0.03420 = 0.03645 0.00578 0.00458 0.00370 N306 4 0.600510 0.710843 0.802572 11.00000 0.09939 0.03710 = 0.02846 0.01561 0.02253 0.01436 C352 1 0.438336 0.309999 0.546112 11.00000 0.08670 0.02144 = 0.02718 -0.00344 0.01853 -0.00108 C342 1 0.444520 0.485979 0.606524 11.00000 0.07115 0.03527 = 0.03060 -0.00400 0.00250 0.00150 C334 1 0.514079 0.950209 0.631297 11.00000 0.08363 0.04459 = 0.02164 0.00864 0.02167 0.00074 O2A 5 0.477464 0.533313 0.707021 10.85819 0.11362 0.05801 = 0.05932 -0.01992 0.00031 0.01304 N327 4 0.271834 -0.065673 0.296906 11.00000 0.08179 0.03690 = 0.04422 0.00296 0.02280 -0.00715 N336 4 0.142202 -0.107821 -0.038344 11.00000 0.08093 0.04557 = 0.09575 0.00733 0.01362 0.00193 C361 1 0.386181 0.535564 0.316069 11.00000 0.06329 0.04118 = 0.03370 0.00617 0.01825 0.00526 N303 4 0.603212 0.912864 0.953707 11.00000 0.10093 0.03669 = 0.04255 -0.00106 0.02724 0.00221 N333 4 0.229641 -0.025569 -0.009573 11.00000 0.10217 0.06008 = 0.06071 0.01825 0.02222 -0.00288 O3A 5 0.458709 0.569815 0.806948 10.85819 0.08621 0.04820 = 0.07299 0.02718 0.02352 -0.00290 C326 1 0.533085 0.964635 0.638719 11.00000 0.11301 0.03288 = 0.02264 -0.00798 0.02615 0.00363 C303 1 0.608123 1.057443 0.931396 11.00000 0.07759 0.03659 = 0.03632 0.00460 0.02241 -0.00497 C321 1 0.569908 0.851151 0.683809 11.00000 0.09133 0.03665 = 0.03877 -0.01301 0.01687 -0.00305 C325 1 0.556138 1.046191 0.633692 11.00000 0.09618 0.03953 = 0.02817 -0.00165 0.01865 -0.00212 C324 1 0.559021 0.917158 0.663171 11.00000 0.08158 0.03388 = 0.01910 -0.00356 0.01460 -0.00915 C347 1 0.432975 0.299818 0.716344 11.00000 0.10373 0.04446 = 0.02993 -0.00066 0.01806 -0.00182 AFIX 43 H347 2 0.435499 0.326265 0.737357 11.00000 -1.20000 AFIX 0 N301 4 0.612072 1.239292 0.944825 11.00000 0.08337 0.03530 = 0.07887 -0.00971 0.01520 -0.00677 N311 4 0.578607 1.278067 0.599824 11.00000 0.10814 0.03397 = 0.04820 0.00029 0.03916 0.00428 C344 1 0.439715 0.360438 0.577188 11.00000 0.09010 0.03210 = 0.01884 -0.01443 0.02100 0.00407 C343 1 0.438140 0.358095 0.630453 11.00000 0.07774 0.03303 = 0.01559 -0.00106 0.02327 -0.00174 O1A 5 0.504750 0.744160 0.799856 10.85819 0.09862 0.07073 = 0.05767 -0.03497 0.02665 -0.01965 AFIX 83 H1A 2 0.501109 0.792012 0.806686 10.85819 -1.50000 AFIX 0 C345 1 0.434410 0.308414 0.660132 11.00000 0.06831 0.02626 = 0.03551 0.01251 0.01922 0.00949 N330 4 0.270574 -0.272270 0.147262 11.00000 0.09914 0.04397 = 0.06289 0.00928 0.02642 0.01089 C338 1 0.450681 0.630732 0.638173 11.00000 0.07738 0.03957 = 0.02573 -0.00183 0.02484 0.00233 AFIX 43 H338 2 0.451949 0.600107 0.658410 11.00000 -1.20000 AFIX 0 C367 1 0.385210 0.668166 0.279458 11.00000 0.06055 0.05284 = 0.05118 0.00499 0.02038 -0.00217 AFIX 43 H367 2 0.373348 0.657160 0.271459 11.00000 -1.20000 AFIX 0 C363 1 0.394430 0.615230 0.303951 11.00000 0.07684 0.03441 = 0.02580 0.01237 0.00839 0.00576 N334 4 0.201448 0.016278 -0.032512 11.00000 0.10094 0.04968 = 0.07195 0.00962 0.01919 0.00246 C379 1 0.268106 -0.150318 0.290640 11.00000 0.07452 0.04107 = 0.04362 0.00491 0.02844 0.00419 C364 1 0.411390 0.639502 0.315572 11.00000 0.07261 0.03752 = 0.03708 0.00619 0.02140 0.00131 AFIX 43 H364 2 0.417802 0.606544 0.333101 11.00000 -1.20000 AFIX 0 C339 1 0.447006 0.584461 0.608424 11.00000 0.08019 0.03148 = 0.01708 0.01013 0.01235 0.00293 N320 4 0.372042 0.397693 0.341369 11.00000 0.07515 0.04794 = 0.04691 0.00675 0.01039 -0.00022 C307 1 0.599271 0.827489 0.947198 11.00000 0.09000 0.03570 = 0.02974 0.01062 0.02619 0.01066 C348 1 0.424644 0.178979 0.684015 11.00000 0.10812 0.02930 = 0.04437 0.01097 0.03757 -0.00067 AFIX 43 H348 2 0.420527 0.119287 0.681548 11.00000 -1.20000 AFIX 0 C355 1 0.426823 0.276700 0.387648 11.00000 0.10119 0.05065 = 0.04232 -0.00807 0.02651 0.00572 AFIX 43 H355 2 0.438372 0.266732 0.384847 11.00000 -1.20000 AFIX 0 C7A 1 0.468234 0.547433 0.757401 10.85819 0.07176 0.03601 = 0.07065 -0.00634 0.01830 -0.00293 N325 4 0.280003 0.260932 0.287396 11.00000 0.08983 0.04863 = 0.07963 -0.00447 0.01402 -0.00320 C323 1 0.572820 0.717665 0.714524 11.00000 0.09170 0.05399 = 0.02483 0.00282 0.03000 -0.00247 AFIX 43 H323 2 0.567703 0.664694 0.720982 11.00000 -1.20000 AFIX 0 C349 1 0.428660 0.221747 0.657482 11.00000 0.12620 0.02901 = 0.02663 -0.01229 0.03418 0.00182 AFIX 43 H349 2 0.427479 0.191565 0.637169 11.00000 -1.20000 AFIX 0 N329 4 0.253206 -0.293025 0.368411 11.00000 0.16974 0.03248 = 0.08463 0.00759 0.05376 0.01922 C306 1 0.605529 0.961106 0.926928 11.00000 0.09567 0.04027 = 0.02748 0.00762 0.02211 0.01011 N331 4 0.257259 -0.253372 0.071312 11.00000 0.07339 0.07082 = 0.06321 0.00777 0.02513 0.00422 C340 1 0.444686 0.632398 0.579398 11.00000 0.11305 0.03940 = 0.03132 0.00091 0.01771 -0.00712 AFIX 43 H340 2 0.441972 0.602828 0.558976 11.00000 -1.20000 AFIX 0 C357 1 0.399744 0.349570 0.368724 11.00000 0.07495 0.04069 = 0.04233 0.00829 0.01465 -0.00211 C308 1 0.600421 0.841323 0.894174 11.00000 0.10121 0.03069 = 0.04874 0.01703 0.01860 0.01610 C341 1 0.446422 0.723374 0.581074 11.00000 0.11403 0.02618 = 0.02970 0.00645 0.00795 -0.00696 AFIX 43 H341 2 0.444813 0.756356 0.561305 11.00000 -1.20000 AFIX 0 C356 1 0.416882 0.333775 0.366728 11.00000 0.09809 0.03978 = 0.03640 0.01539 0.02522 0.00463 AFIX 43 H356 2 0.421803 0.363378 0.350425 11.00000 -1.20000 AFIX 0 C365 1 0.419096 0.708019 0.302931 11.00000 0.09837 0.03171 = 0.03568 -0.00521 0.01635 0.00884 AFIX 43 H365 2 0.430728 0.722605 0.311640 11.00000 -1.20000 AFIX 0 C362 1 0.362934 0.455869 0.322626 11.00000 0.07303 0.04744 = 0.04651 0.01360 0.01433 -0.01570 C301 1 0.614155 1.181055 0.968256 11.00000 0.11546 0.04329 = 0.03520 -0.00390 0.01040 -0.00052 AFIX 43 H301 2 0.617627 1.201771 0.989959 11.00000 -1.20000 AFIX 0 C353 1 0.431825 0.225355 0.543289 11.00000 0.10388 0.03312 = 0.02252 0.00089 0.02994 0.00956 AFIX 43 H353 2 0.428445 0.195409 0.561233 11.00000 -1.20000 AFIX 0 C354 1 0.430369 0.184956 0.512843 11.00000 0.11210 0.03453 = 0.02570 -0.00732 0.01781 -0.00583 AFIX 43 H354 2 0.424974 0.128052 0.510032 11.00000 -1.20000 AFIX 0 N332 4 0.206079 -0.111568 0.000470 11.00000 0.08411 0.06164 = 0.06672 0.01524 0.01909 -0.00141 C313 1 0.593816 0.684303 0.975388 11.00000 0.10320 0.03441 = 0.03963 0.00194 0.02741 0.01272 AFIX 43 H313 2 0.594336 0.651829 0.956014 11.00000 -1.20000 AFIX 0 C388 1 0.271345 -0.185238 0.208491 11.00000 0.07951 0.03221 = 0.05997 0.01386 0.02500 0.00786 C375 1 0.277315 0.079185 0.275247 11.00000 0.06769 0.03866 = 0.07227 0.02105 0.01579 0.00136 C322 1 0.562698 0.776467 0.694703 11.00000 0.08643 0.04383 = 0.03841 0.00641 0.02153 -0.00288 AFIX 43 H322 2 0.550693 0.765586 0.688495 11.00000 -1.20000 AFIX 0 C378 1 0.275447 -0.017936 0.270020 11.00000 0.07135 0.05440 = 0.04673 -0.00451 0.01020 0.00526 C380 1 0.271388 -0.139447 0.239061 11.00000 0.06935 0.04556 = 0.04441 -0.00141 0.01574 0.01351 C335 1 0.504257 0.986740 0.603509 11.00000 0.07663 0.06994 = 0.04915 0.02276 0.01004 -0.00894 AFIX 43 H335 2 0.509473 1.021509 0.588853 11.00000 -1.20000 AFIX 0 C337 1 0.452341 0.720416 0.636888 11.00000 0.10917 0.02992 = 0.02048 -0.00099 0.01726 -0.00014 AFIX 43 H337 2 0.455163 0.751338 0.657021 11.00000 -1.20000 AFIX 0 C336 1 0.486939 0.971524 0.597750 11.00000 0.11055 0.06854 = 0.03897 0.01554 0.02473 0.00755 AFIX 43 H336 2 0.480342 0.995950 0.578471 11.00000 -1.20000 AFIX 0 C397 1 0.196438 -0.056130 -0.018623 11.00000 0.10145 0.04865 = 0.06386 0.00491 0.00900 -0.00163 C351 1 0.444227 0.349344 0.519729 11.00000 0.15556 0.03461 = 0.02300 -0.00180 0.04052 -0.00679 AFIX 43 H351 2 0.449248 0.407222 0.521668 11.00000 -1.20000 AFIX 0 C327 1 0.564932 1.126369 0.624018 11.00000 0.11452 0.03232 = 0.04546 -0.01497 0.04040 -0.00836 C316 1 0.599300 0.795098 0.862589 11.00000 0.09192 0.04266 = 0.02865 0.00702 0.02485 0.01441 C315 1 0.603403 0.843058 0.836003 11.00000 0.14268 0.03408 = 0.02449 -0.00305 0.03274 0.00370 AFIX 43 H315 2 0.606156 0.904834 0.837920 11.00000 -1.20000 AFIX 0 C370 1 0.344128 0.444762 0.315322 11.00000 0.08481 0.04275 = 0.07089 0.00762 0.00346 -0.00084 C3A 1 0.451496 0.672464 0.726933 10.85819 0.08479 0.04447 = 0.04645 0.00662 0.02410 -0.00104 AFIX 43 H3A 2 0.444253 0.628617 0.715040 10.85819 -1.20000 AFIX 0 C346 1 0.436458 0.348388 0.690108 11.00000 0.09481 0.02289 = 0.03923 -0.00431 0.00949 -0.00746 AFIX 43 H346 2 0.440219 0.408648 0.692817 11.00000 -1.20000 AFIX 0 C318 1 0.596154 0.665834 0.828633 11.00000 0.12091 0.03793 = 0.04364 0.00546 0.01922 0.00530 AFIX 43 H318 2 0.592956 0.604735 0.825967 11.00000 -1.20000 AFIX 0 C1A 1 0.458925 0.826807 0.737713 10.85819 0.11048 0.03919 = 0.05317 0.01062 0.03922 0.01181 AFIX 43 H1AA 2 0.456603 0.888516 0.733832 10.85819 -1.20000 AFIX 0 C381 1 0.263295 -0.201677 0.317966 11.00000 0.09231 0.03174 = 0.05183 0.00444 0.02702 0.00345 C314 1 0.603334 0.797283 0.806406 11.00000 0.12904 0.05542 = 0.02106 0.01368 0.04196 0.00836 AFIX 43 H314 2 0.605449 0.830752 0.788163 11.00000 -1.20000 AFIX 0 N324 4 0.308550 0.417498 0.301872 11.00000 0.06438 0.04351 = 0.17899 0.01443 -0.00552 -0.01693 C328 1 0.581851 1.142169 0.629697 11.00000 0.09307 0.04624 = 0.04249 -0.00215 0.00635 -0.01015 AFIX 43 H328 2 0.589450 1.101499 0.642533 11.00000 -1.20000 AFIX 0 C333 1 0.505719 0.898274 0.651457 11.00000 0.10292 0.06607 = 0.06259 0.03071 0.02020 0.00420 AFIX 43 H333 2 0.512063 0.870271 0.670271 11.00000 -1.20000 AFIX 0 C309 1 0.595791 0.776365 0.976576 11.00000 0.11685 0.03846 = 0.01841 0.01812 0.03126 0.01546 C319 1 0.596336 0.803632 0.714421 11.00000 0.07988 0.05242 = 0.05583 0.00770 -0.00054 -0.01533 AFIX 43 H319 2 0.608304 0.814306 0.721340 11.00000 -1.20000 AFIX 0 C393 1 0.234181 -0.148689 0.026590 11.00000 0.09418 0.08435 = 0.05845 0.03114 0.03892 0.00432 C398 1 0.217944 0.029129 -0.027883 11.00000 0.10767 0.04629 = 0.04930 -0.00518 0.02855 -0.00847 C4A 1 0.465381 0.645998 0.750889 10.85819 0.07882 0.03132 = 0.06074 -0.00203 0.02757 0.00002 C332 1 0.487937 0.888126 0.643573 11.00000 0.08421 0.06805 = 0.07264 0.04190 0.02117 0.00323 AFIX 43 H332 2 0.482254 0.853573 0.657588 11.00000 -1.20000 AFIX 0 C6A 1 0.473004 0.799909 0.760654 10.85819 0.11739 0.03083 = 0.05368 -0.00752 0.03867 -0.01804 AFIX 43 H6A 2 0.480439 0.843958 0.771952 10.85819 -1.20000 AFIX 0 C385 1 0.258437 -0.290623 0.314409 11.00000 0.10502 0.04368 = 0.05231 0.00706 0.02448 -0.00757 AFIX 43 H385 2 0.258398 -0.320914 0.294379 11.00000 -1.20000 AFIX 0 C304 1 0.606895 1.117861 0.906629 11.00000 0.13318 0.03154 = 0.05303 -0.01932 0.02095 -0.00486 AFIX 43 H304 2 0.604380 1.098218 0.884637 11.00000 -1.20000 AFIX 0 C399 1 0.177134 -0.075365 -0.026078 11.00000 0.07506 0.05535 = 0.09277 0.01506 0.01956 0.00752 N335 4 0.239603 0.259833 -0.064972 11.00000 0.17343 0.06327 = 0.07842 -0.01589 0.06915 0.00112 C329 1 0.588395 1.217536 0.616982 11.00000 0.11186 0.04681 = 0.04223 0.00008 0.02077 -0.01158 AFIX 43 H329 2 0.600530 1.225970 0.620825 11.00000 -1.20000 AFIX 0 C366 1 0.393734 0.737031 0.267088 11.00000 0.06452 0.04895 = 0.06983 0.01419 0.01846 0.00153 AFIX 43 H366 2 0.387528 0.772600 0.250091 11.00000 -1.20000 AFIX 0 C5A 1 0.476472 0.710164 0.767473 10.85819 0.09125 0.03199 = 0.05984 -0.00321 0.02712 -0.00387 C387 1 0.275921 -0.142039 0.180967 11.00000 0.10549 0.04571 = 0.07041 0.00627 0.03934 -0.00463 AFIX 43 H387 2 0.279585 -0.081493 0.182608 11.00000 -1.20000 AFIX 0 C396 1 0.222625 -0.091216 0.004136 11.00000 0.07313 0.06638 = 0.05359 0.01609 0.01584 -0.00666 C2A 1 0.448289 0.762510 0.720522 10.85819 0.08679 0.03896 = 0.04617 0.01443 0.02521 0.01261 AFIX 43 H2A 2 0.438819 0.780157 0.704377 10.85819 -1.20000 AFIX 0 C360 1 0.389132 0.411222 0.345971 11.00000 0.07307 0.03478 = 0.05068 0.00373 0.01833 -0.00845 C350 1 0.442627 0.302790 0.490904 11.00000 0.15821 0.02995 = 0.04317 -0.00195 0.03228 -0.00653 AFIX 43 H350 2 0.446379 0.330414 0.472875 11.00000 -1.20000 AFIX 0 C320 1 0.587481 0.863644 0.694223 11.00000 0.09849 0.03819 = 0.06292 0.00514 -0.01010 -0.00775 AFIX 43 H320 2 0.593142 0.914031 0.687123 11.00000 -1.20000 AFIX 0 C390 1 0.266303 -0.313225 0.173517 11.00000 0.09906 0.05604 = 0.05787 0.01492 0.02254 -0.00657 AFIX 43 H390 2 0.262845 -0.373972 0.170912 11.00000 -1.20000 AFIX 0 C305 1 0.609362 1.209475 0.913698 11.00000 0.09225 0.04178 = 0.05012 0.00202 0.02577 -0.00477 AFIX 43 H305 2 0.609120 1.250909 0.896367 11.00000 -1.20000 AFIX 0 C384 1 0.253459 -0.336086 0.341664 11.00000 0.11514 0.04101 = 0.07782 0.00112 0.03999 0.01486 AFIX 43 H384 2 0.250372 -0.397476 0.340008 11.00000 -1.20000 AFIX 0 C8A 1 0.473958 0.492910 0.734605 10.85819 0.07451 0.04068 = 0.07878 -0.01775 -0.00316 0.00473 C312 1 0.591070 0.641521 1.003319 11.00000 0.11470 0.04357 = 0.02693 0.00863 0.02189 0.00970 AFIX 43 H312 2 0.589924 0.578336 1.003046 11.00000 -1.20000 AFIX 0 C395 1 0.262319 -0.201911 0.049954 11.00000 0.09309 0.07680 = 0.05796 0.02676 0.02220 0.00499 AFIX 43 H395 2 0.274335 -0.200495 0.049629 11.00000 -1.20000 AFIX 0 C317 1 0.596219 0.705320 0.858416 11.00000 0.10883 0.04500 = 0.04924 0.00149 0.01238 -0.00804 AFIX 43 H317 2 0.594112 0.670118 0.876256 11.00000 -1.20000 AFIX 0 C302 1 0.611620 1.091974 0.963315 11.00000 0.12473 0.04512 = 0.03698 -0.00739 0.01998 0.00838 AFIX 43 H302 2 0.612208 1.052880 0.981424 11.00000 -1.20000 AFIX 0 C374 1 0.278307 0.118635 0.306112 11.00000 0.13939 0.04485 = 0.07874 -0.01785 0.04108 -0.00123 AFIX 43 H374 2 0.278175 0.081079 0.324429 11.00000 -1.20000 AFIX 0 C406 1 0.224954 0.109536 -0.039788 11.00000 0.13487 0.05914 = 0.05472 0.00332 0.04684 -0.00040 C377 1 0.279578 0.229850 0.256481 11.00000 0.06986 0.05064 = 0.10966 0.04131 0.02904 -0.00539 AFIX 43 H377 2 0.280234 0.270834 0.239350 11.00000 -1.20000 AFIX 0 C311 1 0.591888 0.772935 1.031012 11.00000 0.22457 0.02875 = 0.03652 -0.00195 0.05497 0.00586 AFIX 43 H311 2 0.591154 0.804413 1.050500 11.00000 -1.20000 AFIX 0 C12A 1 0.464119 0.510233 0.785760 10.85819 0.07189 0.04219 = 0.09504 0.00922 0.00463 -0.00672 C11A 1 0.465872 0.418395 0.790580 10.85819 0.09295 0.04263 = 0.12081 0.03830 -0.02338 -0.01177 AFIX 43 H11A 2 0.462716 0.392183 0.809421 10.85819 -1.20000 AFIX 0 C376 1 0.278135 0.134776 0.249497 11.00000 0.10234 0.06689 = 0.08162 -0.00056 0.01013 0.00075 AFIX 43 H376 2 0.277778 0.112270 0.228088 11.00000 -1.20000 AFIX 0 C405 1 0.241794 0.138405 -0.029496 11.00000 0.16288 0.06611 = 0.05337 -0.00074 0.03431 -0.03650 AFIX 43 H405 2 0.248846 0.106378 -0.012486 11.00000 -1.20000 AFIX 0 C394 1 0.252170 -0.150228 0.028169 11.00000 0.09560 0.07734 = 0.06604 0.01392 0.02948 0.00212 AFIX 43 H394 2 0.257210 -0.114192 0.013616 11.00000 -1.20000 AFIX 0 C331 1 0.554238 1.190621 0.605599 11.00000 0.10170 0.04662 = 0.07449 0.01764 0.02352 -0.00557 AFIX 43 H331 2 0.542055 1.184379 0.601904 11.00000 -1.20000 AFIX 0 C386 1 0.275111 -0.187083 0.151749 11.00000 0.14421 0.05041 = 0.08730 -0.00535 0.05429 -0.01170 AFIX 43 H386 2 0.277978 -0.155078 0.133774 11.00000 -1.20000 AFIX 0 C13A 1 0.491097 0.681572 0.793521 10.85819 0.09793 0.04251 = 0.06424 0.00850 0.00868 -0.01853 AFIX 23 H13A 2 0.486600 0.671027 0.813907 10.85819 -1.20000 H13B 2 0.495714 0.624173 0.786986 10.85819 -1.20000 AFIX 0 C10A 1 0.472144 0.364846 0.768313 10.85819 0.10194 0.03411 = 0.15080 0.00425 -0.03160 0.00724 AFIX 43 H10A 2 0.473652 0.302644 0.772364 10.85819 -1.20000 AFIX 0 C310 1 0.594905 0.821475 1.004794 11.00000 0.25402 0.03508 = 0.04533 0.00386 0.07694 0.00077 AFIX 43 H310 2 0.596339 0.884458 1.006125 11.00000 -1.20000 AFIX 0 C373 1 0.279434 0.207312 0.310688 11.00000 0.13329 0.03895 = 0.10632 0.03105 0.01565 -0.01578 AFIX 43 H373 2 0.279816 0.230555 0.332001 11.00000 -1.20000 AFIX 0 C372 1 0.316482 0.471210 0.284777 11.00000 0.06022 0.10296 = 0.22113 0.08735 -0.02177 -0.00684 AFIX 43 H372 2 0.309555 0.501775 0.267211 11.00000 -1.20000 AFIX 0 C389 1 0.266453 -0.276244 0.203350 11.00000 0.09614 0.05075 = 0.07824 -0.02007 0.01963 0.00322 AFIX 43 H389 2 0.263330 -0.310748 0.220520 11.00000 -1.20000 AFIX 0 C9A 1 0.476249 0.401428 0.740091 10.85819 0.08840 0.03803 = 0.10808 -0.01471 -0.03096 0.01400 AFIX 43 H9A 2 0.480552 0.364762 0.724749 10.85819 -1.20000 AFIX 0 C383 1 0.258728 -0.209916 0.372243 11.00000 0.29937 0.03271 = 0.12009 -0.00397 0.11586 -0.00796 AFIX 43 H383 2 0.259923 -0.183297 0.393203 11.00000 -1.20000 AFIX 0 C403 1 0.165800 -0.034068 -0.050717 11.00000 0.09016 0.10136 = 0.15722 0.07958 0.00238 -0.00667 AFIX 43 H403 2 0.170037 0.007368 -0.064648 11.00000 -1.20000 AFIX 0 C14A 1 0.484285 0.479226 0.684352 10.85819 0.08528 0.09114 = 0.10554 -0.04961 0.03382 0.00756 AFIX 131 H14A 2 0.487680 0.517169 0.667409 10.85819 -1.50000 H14B 2 0.475502 0.436512 0.674334 10.85819 -1.50000 H14C 2 0.494380 0.446687 0.695675 10.85819 -1.50000 AFIX 0 C404 1 0.248843 0.211729 -0.042816 11.00000 0.20929 0.06975 = 0.08173 -0.02243 0.06707 -0.04710 AFIX 43 H404 2 0.260608 0.226610 -0.035519 11.00000 -1.20000 AFIX 0 C368 1 0.318307 0.372848 0.325781 11.00000 0.08184 0.10512 = 0.15809 0.07280 0.01326 0.01857 AFIX 43 H368 2 0.312987 0.331599 0.338203 11.00000 -1.20000 AFIX 0 C371 1 0.333236 0.487142 0.289573 11.00000 0.07823 0.11030 = 0.15173 0.08595 -0.00535 -0.02193 AFIX 43 H371 2 0.337869 0.527069 0.275656 11.00000 -1.20000 AFIX 0 C359 1 0.404690 0.251185 0.414272 11.00000 0.11729 0.08322 = 0.09794 0.06237 0.02825 0.00051 AFIX 43 H359 2 0.400537 0.224295 0.432016 11.00000 -1.20000 AFIX 0 C402 1 0.149352 -0.051476 -0.055006 11.00000 0.08599 0.12703 = 0.14320 0.07704 -0.00477 -0.00967 AFIX 43 H402 2 0.142059 -0.019934 -0.071821 11.00000 -1.20000 AFIX 0 C382 1 0.262833 -0.160283 0.346730 11.00000 0.21437 0.03344 = 0.06384 -0.00310 0.05334 -0.01204 AFIX 43 H382 2 0.265287 -0.098296 0.349296 11.00000 -1.20000 AFIX 0 C330 1 0.561990 1.264000 0.592847 11.00000 0.11316 0.06285 = 0.07793 0.02952 0.03020 0.00512 AFIX 43 H330 2 0.554963 1.304449 0.578781 11.00000 -1.20000 AFIX 0 C358 1 0.393374 0.304122 0.393225 11.00000 0.08385 0.09695 = 0.09978 0.05055 0.02957 -0.00308 AFIX 43 H358 2 0.381624 0.309296 0.395424 11.00000 -1.20000 AFIX 0 C15A 1 0.453150 0.534050 0.834903 10.85819 0.13468 0.10460 = 0.11027 0.04092 0.06230 -0.01541 AFIX 131 H15A 2 0.441747 0.506850 0.828473 10.85819 -1.50000 H15B 2 0.452499 0.582023 0.850630 10.85819 -1.50000 H15C 2 0.461370 0.488608 0.844886 10.85819 -1.50000 AFIX 0 C401 1 0.151604 -0.149045 -0.013520 11.00000 0.08004 0.11029 = 0.17413 0.08786 0.01980 0.00600 AFIX 43 H401 2 0.146294 -0.188330 -0.000382 11.00000 -1.20000 AFIX 0 C408 1 0.223546 0.238475 -0.078969 11.00000 0.16050 0.10788 = 0.07793 0.02746 0.03015 0.03168 PART 1 AFIX 43 H408 2 0.217497 0.270599 -0.097097 11.00000 -1.20000 AFIX 0 PART 0 C369 1 0.335901 0.384390 0.333165 11.00000 0.06173 0.11061 = 0.12958 0.07664 0.00358 -0.01531 AFIX 43 H369 2 0.342488 0.351244 0.350443 11.00000 -1.20000 AFIX 0 C407 1 0.215843 0.162721 -0.064725 11.00000 0.17791 0.09980 = 0.10765 0.05138 0.06518 0.01355 AFIX 43 H407 2 0.204099 0.148834 -0.072741 11.00000 -1.20000 AFIX 0 C391 1 0.239741 -0.251942 0.072659 11.00000 0.14293 0.14337 = 0.10252 0.08700 0.03884 0.01960 AFIX 43 H391 2 0.235433 -0.285505 0.088812 11.00000 -1.20000 AFIX 0 C400 1 0.168861 -0.135502 -0.006680 11.00000 0.07913 0.15731 = 0.20507 0.13108 0.00825 0.00043 AFIX 43 H400 2 0.175593 -0.166035 0.011128 11.00000 -1.20000 AFIX 0 C392 1 0.228570 -0.201147 0.050247 11.00000 0.13179 0.14680 = 0.10112 0.09980 0.04875 0.02231 AFIX 43 H392 2 0.216612 -0.202292 0.051115 11.00000 -1.20000 AFIX 0 PART 2 I410 3 0.401067 0.022058 0.734962 -41.00000 0.34100 0.04680 = 0.05692 -0.02602 0.10281 -0.05497 ZN45 6 0.422554 0.146005 0.754101 -41.00000 0.11562 0.02991 = 0.03846 0.00471 0.04038 0.00421 I409 3 0.452013 0.113284 0.787470 -41.00000 0.21131 0.06175 = 0.03900 0.03015 0.07032 0.03608 I406 3 0.590160 0.503931 0.765744 -21.00000 0.21931 0.05080 = 0.04201 -0.01050 -0.00884 -0.00301 ZN43 6 0.604546 0.653928 0.760631 -21.00000 0.23000 0.05100 = 0.03351 0.01294 0.04502 0.00893 I405 3 0.636287 0.673214 0.760557 -21.00000 0.13160 0.13593 = 0.10643 -0.02185 0.05004 0.01054 I414 3 0.271501 0.482429 0.235511 10.41004 0.13276 0.07111 = 0.24624 0.07775 -0.09001 -0.03461 ZN47 6 0.282459 0.400581 0.288411 10.41004 0.10017 0.04083 = 0.16500 0.01838 -0.05000 0.00420 I413 3 0.271729 0.432209 0.340862 10.41004 0.12264 0.08727 = 0.22020 -0.07239 -0.03644 0.03306 I304 3 0.567019 0.497524 1.066367 -51.00000 0.10755 0.02249 = 0.07431 -0.00289 0.03010 -0.00155 ZN32 6 0.589638 0.618729 1.074923 -51.00000 0.09111 0.01534 = 0.04436 0.00287 0.02870 0.00785 I303 3 0.621188 0.601774 1.099439 -51.00000 0.09476 0.05328 = 0.03682 0.01651 0.02883 0.01528 I418 3 0.255747 -0.480581 0.106642 -31.00000 0.26355 0.04945 = 0.09337 -0.01393 0.02579 -0.01552 ZN49 6 0.271788 -0.334535 0.104584 -31.00000 0.14457 0.04067 = 0.04513 -0.00780 0.00155 0.02511 I417 3 0.302355 -0.317308 0.095533 -31.00000 0.12621 0.14380 = 0.10406 -0.02002 0.04193 0.03288 I416 3 0.210506 -0.442740 0.366401 10.25839 0.19808 0.08693 = 0.28585 -0.11765 0.17929 -0.07266 ZN48 6 0.237303 -0.369968 0.397456 10.25839 0.15142 0.03653 = 0.07046 0.01057 0.07622 0.02379 I415 3 0.262242 -0.448099 0.432703 10.25839 0.41746 0.18174 = 0.10691 0.10908 0.15510 0.23727 I402 3 0.602736 1.468533 0.903144 10.35696 0.07416 0.02383 = 0.09717 0.01328 -0.00139 0.00547 ZN41 6 0.615347 1.375698 0.953147 10.35696 0.07604 0.01328 = 0.09266 0.00982 0.00095 -0.00122 I401 3 0.605563 1.396651 1.007663 10.35696 0.09216 0.03786 = 0.10164 -0.02654 0.01386 -0.00751 PART 3 I514 3 0.270815 0.453410 0.214333 10.10212 10.08000 I513 3 0.268176 0.454929 0.318319 10.10212 10.08000 ZN57 6 0.280428 0.402256 0.269940 10.10212 10.08000 I502 3 0.605880 1.452222 0.881523 10.15530 0.21855 0.15347 = 0.11950 0.01400 0.10531 0.01746 I501 3 0.605313 1.445888 0.986627 10.15530 0.28068 0.19243 = 0.14787 0.08113 0.13647 0.06450 ZN51 6 0.617205 1.393500 0.938283 10.15530 0.28109 0.12175 = 0.18398 0.06375 0.13613 0.03015 I515 3 0.291537 -0.404479 0.438197 10.04897 10.08000 I516 3 0.239168 -0.489742 0.403047 10.04897 10.08000 ZN58 6 0.260610 -0.364606 0.416211 10.04897 10.08000 PART 2 I412 3 0.419542 0.008717 0.443566 10.50082 0.17790 0.03989 = 0.05285 -0.00445 0.01814 -0.00423 ZN46 6 0.436127 0.154047 0.443537 10.50082 0.09014 0.04004 = 0.04946 0.00394 0.00436 0.01934 I411 3 0.466686 0.169018 0.431834 10.50082 0.07503 0.14828 = 0.06068 -0.04292 0.00863 0.02204 PART 3 I512 3 0.404412 0.026781 0.445382 10.04278 10.08000 I511 3 0.457686 0.099644 0.438984 10.04278 10.08000 ZN56 6 0.427410 0.144506 0.445390 10.04278 10.08000 PART 2 ZN44 6 0.452459 0.905662 0.609195 -61.00000 0.14079 0.06615 = 0.04541 0.01985 0.04448 0.01800 I408 3 0.440481 0.970589 0.554410 -61.00000 0.06273 0.01741 = 0.07260 0.01137 -0.01518 -0.00690 I407 3 0.440068 0.958017 0.657967 -61.00000 0.24164 0.10066 = 0.08693 0.01902 0.09803 0.03692 PART 0 C4B 1 0.323359 0.274085 0.410748 10.38664 0.13822 0.12388 = 0.03605 0.02348 0.06179 0.01773 O3B 5 0.328669 0.178978 0.355671 10.38664 0.18434 0.11436 = 0.06324 0.03789 0.03453 0.02195 C6B 1 0.347643 0.370577 0.427857 10.38664 0.13494 0.14136 = 0.07402 -0.00404 0.05543 0.01792 AFIX 43 H6B 2 0.359664 0.379158 0.434928 10.38664 -1.20000 AFIX 0 C2B 1 0.318744 0.431855 0.415445 10.38664 0.13279 0.11924 = 0.07577 0.03269 0.07279 0.01102 AFIX 43 H2B 2 0.311296 0.482224 0.412949 10.38664 -1.20000 AFIX 0 C5B 1 0.341081 0.285475 0.420360 10.38664 0.13786 0.13380 = 0.03679 0.00794 0.06277 0.02095 C3B 1 0.312119 0.346023 0.409703 10.38664 0.13010 0.12319 = 0.07592 0.01936 0.05457 0.01333 AFIX 43 H3B 2 0.300012 0.336659 0.405105 10.38664 -1.20000 AFIX 0 C12B 1 0.318726 0.138090 0.375060 10.38664 0.16337 0.10819 = 0.06835 0.03220 0.02271 0.01334 C11B 1 0.312675 0.052292 0.368087 10.38664 0.14189 0.10983 = 0.10865 0.02870 0.00887 0.01898 AFIX 43 H11B 2 0.314853 0.022086 0.349195 10.38664 -1.20000 AFIX 0 C1B 1 0.336488 0.442743 0.424920 10.38664 0.13321 0.12805 = 0.08410 0.00849 0.07418 0.00830 AFIX 43 H1B 2 0.341034 0.501065 0.429468 10.38664 -1.20000 AFIX 0 C7B 1 0.315989 0.182147 0.403150 10.38664 0.16044 0.12017 = 0.07237 0.03579 0.03802 0.01401 C15B 1 0.328722 0.137403 0.324695 10.38664 0.18510 0.14579 = 0.08301 0.01066 0.04215 0.00884 AFIX 131 H15D 2 0.337780 0.091822 0.326964 10.38664 -1.50000 H15E 2 0.330920 0.182619 0.308935 10.38664 -1.50000 H15F 2 0.317504 0.109365 0.317025 10.38664 -1.50000 AFIX 0 C821 1 0.313632 0.643278 0.719429 10.40836 0.05856 0.13757 = 0.08886 -0.07089 0.02211 -0.03212 AFIX 23 H82A 2 0.305290 0.623887 0.733196 10.40836 -1.20000 H82B 2 0.323829 0.668265 0.733943 10.40836 -1.20000 AFIX 0 C820 1 0.319179 0.562035 0.701387 10.40836 0.06042 0.13741 = 0.06630 -0.06283 0.02085 -0.03327 AFIX 23 H82C 2 0.328819 0.579421 0.690369 10.40836 -1.20000 H82D 2 0.323402 0.514673 0.717389 10.40836 -1.20000 AFIX 0 C819 1 0.304397 0.524807 0.676055 10.40836 0.11043 0.13683 = 0.06874 -0.05571 -0.00223 -0.05394 AFIX 23 H81A 2 0.295498 0.498936 0.687331 10.40836 -1.20000 H81B 2 0.308834 0.476430 0.663616 10.40836 -1.20000 AFIX 0 C824 1 0.296216 0.597774 0.652406 10.40836 0.10217 0.14953 = 0.08065 -0.04173 -0.00066 -0.05283 AFIX 23 H82E 2 0.304602 0.616807 0.638676 10.40836 -1.20000 H82F 2 0.286018 0.572874 0.637871 10.40836 -1.20000 AFIX 0 C823 1 0.290710 0.679256 0.670327 10.40836 0.09473 0.15399 = 0.08640 -0.02821 0.01720 -0.03821 AFIX 23 H82G 2 0.286632 0.726689 0.654261 10.40836 -1.20000 H82H 2 0.280957 0.662275 0.681103 10.40836 -1.20000 AFIX 0 C822 1 0.305363 0.716308 0.695946 10.40836 0.08093 0.14384 = 0.08950 -0.06224 0.03485 -0.02429 AFIX 23 H82I 2 0.300801 0.764040 0.708489 10.40836 -1.20000 H82J 2 0.314258 0.743067 0.684872 10.40836 -1.20000 AFIX 0 C802 1 0.498548 0.256328 0.660296 10.47319 0.10572 0.09036 = 0.09397 -0.05425 -0.02540 0.04520 AFIX 23 H80A 2 0.500744 0.295513 0.679714 10.47319 -1.20000 H80B 2 0.503516 0.196889 0.666747 10.47319 -1.20000 AFIX 0 C801 1 0.507556 0.295427 0.633776 10.47319 0.11418 0.10014 = 0.09977 -0.04739 -0.02318 0.03783 AFIX 23 H80C 2 0.520184 0.294809 0.641394 10.47319 -1.20000 H80D 2 0.503908 0.358259 0.629584 10.47319 -1.20000 AFIX 0 C806 1 0.503146 0.241527 0.602094 10.47319 0.12175 0.09975 = 0.08789 -0.03391 -0.02204 0.02933 AFIX 23 H80E 2 0.508135 0.180873 0.605612 10.47319 -1.20000 H80F 2 0.508359 0.270823 0.584894 10.47319 -1.20000 AFIX 0 C805 1 0.483519 0.234154 0.590685 10.47319 0.11853 0.07953 = 0.09222 -0.02709 -0.02583 0.03412 AFIX 23 H80G 2 0.478686 0.294336 0.585061 10.47319 -1.20000 H80H 2 0.481123 0.196695 0.570834 10.47319 -1.20000 AFIX 0 C804 1 0.474693 0.192945 0.617246 10.47319 0.10180 0.05716 = 0.08483 -0.03570 -0.02629 0.05353 AFIX 23 H80I 2 0.462055 0.192336 0.609755 10.47319 -1.20000 H80J 2 0.478605 0.130458 0.621295 10.47319 -1.20000 AFIX 0 C803 1 0.479030 0.246866 0.648936 10.47319 0.10668 0.07561 = 0.09716 -0.04976 -0.02942 0.04146 AFIX 23 H80K 2 0.473807 0.307020 0.645479 10.47319 -1.20000 H80L 2 0.473960 0.216842 0.666172 10.47319 -1.20000 AFIX 0 C829 1 0.509959 0.639162 0.605949 10.37592 0.11790 0.13440 = 0.08667 0.03530 0.08038 0.05192 AFIX 23 H82K 2 0.511803 0.612046 0.627945 10.37592 -1.20000 H82L 2 0.512718 0.703564 0.608556 10.37592 -1.20000 AFIX 0 C828 1 0.522385 0.595699 0.586087 10.37592 0.12131 0.14409 = 0.10059 0.00858 0.07727 0.04893 AFIX 23 H82M 2 0.534177 0.596068 0.599102 10.37592 -1.20000 H82N 2 0.522543 0.631363 0.566149 10.37592 -1.20000 AFIX 0 C827 1 0.517220 0.499098 0.576399 10.37592 0.12726 0.14249 = 0.14028 0.01021 0.06714 0.04700 AFIX 23 H82O 2 0.518767 0.461262 0.596174 10.37592 -1.20000 H82P 2 0.524855 0.475747 0.561881 10.37592 -1.20000 AFIX 0 C826 1 0.498356 0.493596 0.558860 10.37592 0.12626 0.13565 = 0.13828 0.01466 0.06905 0.04635 AFIX 23 H82Q 2 0.495280 0.430415 0.553768 10.37592 -1.20000 H82R 2 0.497034 0.526907 0.538057 10.37592 -1.20000 AFIX 0 C825 1 0.486068 0.532826 0.580094 10.37592 0.12596 0.13059 = 0.11889 0.03498 0.07019 0.04969 AFIX 23 H82S 2 0.474133 0.531831 0.567713 10.37592 -1.20000 H82T 2 0.486429 0.495292 0.599749 10.37592 -1.20000 AFIX 0 C830 1 0.490992 0.628971 0.590448 10.37592 0.11977 0.12745 = 0.08012 0.04537 0.07891 0.05023 AFIX 23 H83A 2 0.488482 0.668303 0.571103 10.37592 -1.20000 H83B 2 0.483754 0.649025 0.606204 10.37592 -1.20000 AFIX 0 C808 1 0.372929 0.367086 0.690195 10.45898 0.12283 0.14372 = 0.07031 0.00263 -0.00814 -0.04249 AFIX 23 H80M 2 0.364472 0.346404 0.703517 10.45898 -1.20000 H80N 2 0.383157 0.389908 0.705207 10.45898 -1.20000 AFIX 0 C807 1 0.378309 0.287834 0.670917 10.45898 0.11651 0.15019 = 0.08499 0.01586 0.00553 -0.01600 AFIX 23 H80O 2 0.382532 0.238677 0.686132 10.45898 -1.20000 H80P 2 0.387869 0.306326 0.659862 10.45898 -1.20000 AFIX 0 C812 1 0.363121 0.254056 0.645340 10.45898 0.10113 0.12674 = 0.05015 0.00786 0.03735 -0.01379 AFIX 23 H81C 2 0.367048 0.204672 0.632655 10.45898 -1.20000 H81D 2 0.353907 0.230857 0.656409 10.45898 -1.20000 AFIX 0 C811 1 0.355996 0.330746 0.622253 10.45898 0.09389 0.11259 = 0.03830 -0.00013 0.03431 -0.02603 AFIX 23 H81E 2 0.346061 0.308910 0.606262 10.45898 -1.20000 H81F 2 0.365004 0.350938 0.610095 10.45898 -1.20000 AFIX 0 C810 1 0.350264 0.409890 0.641332 10.45898 0.09762 0.11687 = 0.05214 -0.01528 0.01815 -0.02618 AFIX 23 H81G 2 0.346344 0.459380 0.626063 10.45898 -1.20000 H81H 2 0.340408 0.391259 0.651546 10.45898 -1.20000 AFIX 0 C809 1 0.364948 0.443168 0.667864 10.45898 0.12875 0.12078 = 0.07167 -0.00824 -0.00063 -0.04519 AFIX 23 H80Q 2 0.373986 0.471025 0.657442 10.45898 -1.20000 H80R 2 0.360441 0.489414 0.681110 10.45898 -1.20000 AFIX 0 C833 1 0.366552 0.015207 0.374693 10.32277 0.07755 0.15219 = 0.11328 0.03779 0.04184 0.03342 AFIX 23 H83C 2 0.369782 0.039672 0.396995 10.32277 -1.20000 H83D 2 0.353834 0.017132 0.368650 10.32277 -1.20000 AFIX 0 C1O 1 0.372677 -0.081982 0.374313 10.32277 0.08025 0.15289 = 0.10831 0.03442 0.02391 0.03670 AFIX 23 H1OA 2 0.385101 -0.084797 0.383789 10.32277 -1.20000 H1OB 2 0.366382 -0.118555 0.388145 10.32277 -1.20000 AFIX 0 C832 1 0.369843 -0.121577 0.339855 10.32277 0.09270 0.16008 = 0.10948 0.03114 0.03097 0.02800 AFIX 23 H83E 2 0.357330 -0.129746 0.332055 10.32277 -1.20000 H83F 2 0.375364 -0.181127 0.340633 10.32277 -1.20000 AFIX 0 C831 1 0.377218 -0.062271 0.315644 10.32277 0.09981 0.16061 = 0.11364 0.02557 0.03964 0.02290 AFIX 23 H83G 2 0.373780 -0.086832 0.293400 10.32277 -1.20000 H83H 2 0.389961 -0.063194 0.321071 10.32277 -1.20000 AFIX 0 C835 1 0.370891 0.034630 0.316190 10.32277 0.07465 0.15869 = 0.12439 0.02693 0.05718 0.01471 AFIX 23 H83I 2 0.358345 0.036761 0.307734 10.32277 -1.20000 H83J 2 0.376743 0.071623 0.301755 10.32277 -1.20000 AFIX 0 C834 1 0.374541 0.073279 0.350867 10.32277 0.07729 0.15110 = 0.12129 0.03227 0.04761 0.02665 AFIX 23 H83K 2 0.369757 0.134475 0.350621 10.32277 -1.20000 H83L 2 0.387153 0.077138 0.358409 10.32277 -1.20000 AFIX 0 C815 1 0.523380 0.273364 0.522973 10.44738 0.18412 0.17659 = 0.05054 -0.01500 0.00505 0.01132 AFIX 23 H81I 2 0.525505 0.273491 0.547092 10.44738 -1.20000 H81J 2 0.524786 0.335258 0.515497 10.44738 -1.20000 AFIX 0 C814 1 0.536595 0.212159 0.510811 10.44738 0.19466 0.17719 = 0.06298 -0.00184 0.01646 0.01999 AFIX 23 H81K 2 0.535345 0.217599 0.486849 10.44738 -1.20000 H81L 2 0.548389 0.231553 0.520559 10.44738 -1.20000 AFIX 0 C813 1 0.534098 0.114152 0.519822 10.44738 0.20943 0.17788 = 0.09328 0.00423 0.01807 0.02162 AFIX 23 H81M 2 0.542145 0.076240 0.510096 10.44738 -1.20000 H81N 2 0.536963 0.107410 0.543787 10.44738 -1.20000 AFIX 0 C818 1 0.515592 0.081780 0.507928 10.44738 0.21510 0.15952 = 0.06171 0.00118 0.01723 0.01923 AFIX 23 H81O 2 0.514296 0.020588 0.516172 10.44738 -1.20000 H81P 2 0.513314 0.079429 0.483823 10.44738 -1.20000 AFIX 0 C817 1 0.502369 0.143645 0.519553 10.44738 0.20550 0.15968 = 0.07116 -0.00371 0.01161 0.01427 AFIX 23 H81Q 2 0.503528 0.139053 0.543524 10.44738 -1.20000 H81R 2 0.490595 0.124058 0.509758 10.44738 -1.20000 AFIX 0 C816 1 0.504879 0.241472 0.510155 10.44738 0.18670 0.16013 = 0.05125 0.00098 -0.00849 0.01684 AFIX 23 H81S 2 0.502365 0.247402 0.486137 10.44738 -1.20000 H81T 2 0.496662 0.279793 0.519263 10.44738 -1.20000 AFIX 0 C10B 1 0.303332 0.011107 0.389297 10.38664 0.13117 0.11248 = 0.13072 0.04089 0.00874 0.01731 AFIX 43 H10B 2 0.298883 -0.047312 0.384534 10.38664 -1.20000 AFIX 0 C13B 1 0.352704 0.204929 0.422402 10.38664 0.15658 0.15445 = 0.04396 -0.00759 0.04289 0.04136 AFIX 23 H13C 2 0.345862 0.150487 0.424544 10.38664 -1.20000 H13D 2 0.357385 0.199871 0.401960 10.38664 -1.20000 AFIX 0 O2B 5 0.305940 0.177728 0.452783 10.38664 0.23472 0.16718 = 0.10572 0.03393 0.07723 0.00201 C9B 1 0.300418 0.053978 0.417254 10.38664 0.13208 0.12354 = 0.13197 0.04958 0.02695 0.01926 AFIX 43 H9B 2 0.294125 0.025292 0.431756 10.38664 -1.20000 AFIX 0 O1B 5 0.366599 0.209846 0.449196 10.38664 0.18152 0.25771 = 0.04250 0.03837 0.02718 0.04699 AFIX 83 H1BA 2 0.369091 0.158229 0.456429 10.38664 -1.50000 AFIX 0 C8B 1 0.306832 0.139178 0.423639 10.38664 0.17090 0.12904 = 0.09671 0.04396 0.04662 0.00535 C14B 1 0.296821 0.128151 0.474191 10.38664 0.25990 0.26896 = 0.12734 0.07349 0.09271 -0.00354 AFIX 131 H14D 2 0.302432 0.137485 0.496854 10.38664 -1.50000 H14E 2 0.296991 0.064391 0.468923 10.38664 -1.50000 H14F 2 0.284862 0.148983 0.471302 10.38664 -1.50000 AFIX 0 C840 1 0.312543 0.799097 0.324233 10.23534 10.08000 AFIX 23 H84A 2 0.313125 0.824778 0.302578 10.23534 -1.20000 H84B 2 0.304667 0.836515 0.334576 10.23534 -1.20000 AFIX 0 C839 1 0.330615 0.799332 0.345463 10.23534 10.08000 AFIX 23 H83M 2 0.334947 0.861426 0.348261 10.23534 -1.20000 H83N 2 0.338634 0.764699 0.334494 10.23534 -1.20000 AFIX 0 C838 1 0.330025 0.758082 0.379033 10.23534 10.08000 AFIX 23 H83O 2 0.341757 0.757577 0.392291 10.23534 -1.20000 H83P 2 0.322543 0.794752 0.390550 10.23534 -1.20000 AFIX 0 C837 1 0.322998 0.662068 0.375098 10.23534 10.08000 AFIX 23 H83Q 2 0.330926 0.624393 0.364979 10.23534 -1.20000 H83R 2 0.322345 0.636826 0.396788 10.23534 -1.20000 AFIX 0 C836 1 0.304980 0.661149 0.353677 10.23534 10.08000 AFIX 23 H83S 2 0.296850 0.695072 0.364614 10.23534 -1.20000 H83T 2 0.300780 0.598842 0.350744 10.23534 -1.20000 AFIX 0 C841 1 0.305546 0.703029 0.320179 10.23534 10.08000 AFIX 23 H84C 2 0.313028 0.666627 0.308575 10.23534 -1.20000 H84D 2 0.293808 0.703575 0.306943 10.23534 -1.20000 AFIX 0 HKLF 4 REM 2022ncs7353a_rc1_a.res in C2/c REM R1 = 0.1201 for 31061 Fo > 4sig(Fo) and 0.1488 for all 44038 data REM 2502 parameters refined using 1335 restraints END WGHT 0.1404 2692.7751 REM Highest difference peak 2.204, deepest hole -1.767, 1-sigma level 0.298 Q1 1 0.5058 0.9985 0.7665 11.00000 0.05 2.20 Q2 1 0.4951 0.1628 0.7354 11.00000 0.05 1.83 Q3 1 0.4913 0.0752 0.7132 11.00000 0.05 1.65 Q4 1 0.1414 0.1955 -0.0913 11.00000 0.05 1.60 Q5 1 0.3136 0.3137 0.7301 11.00000 0.05 1.43 Q6 1 0.6413 0.7247 0.7794 11.00000 0.05 1.43 Q7 1 0.5626 0.5796 1.0602 11.00000 0.05 1.40 Q8 1 0.3580 0.6558 0.6186 11.00000 0.05 1.39 Q9 1 0.4446 0.0481 0.7691 11.00000 0.05 1.36 Q10 1 0.3389 0.8162 0.2611 11.00000 0.05 1.35 Q11 1 0.3529 -0.0044 0.4657 11.00000 0.05 1.32 Q12 1 0.2662 0.4696 0.2984 11.00000 0.05 1.30 Q13 1 0.3083 -0.3847 0.1115 11.00000 0.05 1.25 Q14 1 0.3521 0.6298 0.4808 11.00000 0.05 1.25 Q15 1 0.3162 0.8155 0.2615 11.00000 0.05 1.19 Q16 1 0.4325 0.0172 0.4437 11.00000 0.05 1.18 Q17 1 0.6558 1.1234 0.9501 11.00000 0.05 1.17 Q18 1 0.1812 -0.4749 0.3000 11.00000 0.05 1.16 Q19 1 0.2919 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0 -4 19 29.50 2.54 0 -4 20 6.03 1.92 0 4 20 1.58 1.75 0 4 20 0.23 1.98 0 -4 20 2.54 1.79 0 4 20 1.79 1.71 0 -4 21 101.00 5.56 0 4 21 110.71 5.56 0 -4 21 104.41 5.52 0 4 21 111.31 5.51 0 4 22 39.01 2.90 0 -4 22 33.06 2.90 0 4 22 36.89 2.97 0 -4 23 2.67 1.09 0 4 23 2.64 1.95 0 4 23 1.48 1.87 0 -4 23 3.06 1.95 0 -4 23 0.66 1.99 0 4 23 2.21 0.87 0 -4 24 43.69 2.45 0 4 24 43.33 2.20 0 -4 24 42.31 2.19 0 4 24 67.08 3.65 0 -4 24 61.56 3.66 0 -4 24 56.54 3.53 0 4 24 69.64 3.62 0 4 25 31.49 1.77 0 -4 25 32.81 1.75 0 4 25 32.52 3.09 0 4 25 31.75 3.03 0 -4 25 30.57 3.01 0 -4 25 29.36 3.05 0 4 25 34.33 1.81 0 -4 26 8.58 0.82 0 4 26 6.66 0.84 0 -4 26 11.45 2.39 0 4 26 5.67 2.27 0 4 26 6.84 2.33 0 -4 26 6.38 2.37 0 4 26 7.96 0.89 0 4 27 7.69 0.90 0 -4 27 8.25 0.87 0 4 27 12.13 2.61 0 4 27 12.13 2.66 0 -4 27 12.69 2.70 0 -4 27 12.70 2.66 0 -4 28 101.96 5.02 0 4 28 105.33 5.04 0 4 28 173.34 7.00 0 -4 28 128.96 6.70 0 -4 28 119.08 6.67 0 4 28 163.01 6.96 0 4 28 92.74 5.09 0 -4 29 1.58 0.76 0 4 29 1.14 0.79 0 -4 29 2.25 2.57 0 4 29 3.94 2.62 0 4 29 0.09 2.60 0 -4 29 -0.46 2.50 0 4 29 1.49 0.87 0 -4 30 9.64 0.96 0 4 30 8.83 1.00 0 -4 30 9.95 2.91 0 -4 30 11.49 2.90 0 4 30 13.70 3.00 0 4 30 14.66 3.00 0 4 30 5.82 1.05 0 4 31 11.77 1.06 0 -4 31 11.00 1.03 0 -4 31 11.74 2.94 0 4 31 7.59 2.93 0 4 31 13.46 2.99 0 4 31 8.42 1.10 0 -4 32 1.71 0.78 0 4 32 0.54 0.81 0 4 32 4.90 2.67 0 -4 32 2.85 2.68 0 4 32 0.93 0.92 0 -4 33 0.79 0.81 0 4 33 1.46 0.86 0 -4 33 0.65 2.80 0 4 33 3.61 2.78 0 4 33 0.03 1.57 0 -4 33 1.03 1.53 0 4 33 2.15 0.98 0 4 34 22.21 1.53 0 -4 34 23.50 1.48 0 4 34 28.86 3.72 0 -4 34 22.91 3.60 0 4 34 25.37 2.14 0 -4 34 20.52 2.12 0 4 34 18.24 1.62 0 -4 35 24.23 1.38 0 4 35 21.20 1.48 0 -4 35 23.47 1.45 0 4 35 22.09 1.41 0 -4 35 20.28 3.32 0 -4 35 20.85 2.00 0 4 35 25.36 2.00 0 4 35 21.81 1.59 0 4 36 8.48 0.92 0 -4 36 8.57 0.87 0 -4 36 11.08 2.98 0 4 36 5.86 2.94 0 -4 36 8.05 1.60 0 4 36 10.33 1.63 0 -4 37 1.37 0.69 0 4 37 1.17 0.75 0 -4 37 3.79 2.83 0 4 37 1.85 2.87 0 -4 37 1.23 1.48 0 4 37 2.88 1.50 0 -4 38 5.26 0.75 0 4 38 4.53 0.79 0 -4 38 5.93 1.53 0 4 38 4.86 1.51 0 -4 39 3.83 0.70 0 4 39 3.90 0.76 0 4 39 4.66 0.89 0 -4 39 4.36 1.47 0 4 39 5.34 1.50 0 4 40 -0.42 0.65 0 -4 40 0.05 0.62 0 4 40 0.79 0.78 0 -4 40 -0.32 1.37 0 4 40 0.95 1.40 0 -4 41 2.68 0.60 0 4 41 2.81 0.66 0 4 41 3.11 0.77 0 4 41 2.09 1.34 0 -4 41 0.50 1.29 0 -4 42 0.82 0.53 0 4 42 0.41 0.57 0 4 42 1.10 0.68 0 4 42 1.37 1.28 0 -4 42 2.23 1.21 0 4 43 0.75 0.52 0 -4 43 0.33 0.48 0 4 43 -0.05 0.62 0 4 43 0.17 1.21 0 -4 43 1.16 1.11 0 -4 44 1.48 0.47 0 4 44 2.42 0.50 0 4 44 2.45 0.62 0 4 44 1.68 1.17 0 -4 44 1.07 1.07 0 -4 45 4.69 0.50 0 4 45 5.17 0.54 0 4 45 3.10 0.61 0 -4 45 3.23 0.99 0 -4 46 0.18 0.37 0 4 46 0.60 0.40 0 -4 47 0.68 0.33 0 4 47 0.29 0.36 0 4 48 3.35 0.38 0 -4 48 4.04 0.36 0 -6 0 1305.74 59.08 0 -6 -1 53.45 2.95 0 -6 1 54.29 2.94 0 -6 2 52.42 2.77 0 -6 -2 47.81 2.80 0 6 3 114.81 5.73 0 -6 3 117.60 5.57 0 -6 -3 110.94 5.62 0 6 4 204.57 9.88 0 -6 -4 203.56 9.79 0 -6 4 215.41 9.77 0 -6 5 39.35 2.44 0 6 5 36.83 2.52 0 -6 -5 40.51 2.58 0 -6 -6 1554.62 70.94 0 -6 6 1577.31 70.90 0 6 6 1569.29 71.04 0 -6 7 5.30 1.49 0 -6 -7 3.84 1.56 0 6 7 4.17 1.41 0 -6 8 27.21 2.26 0 -6 -8 27.24 2.36 0 6 8 27.16 2.23 0 6 8 33.91 1.70 0 6 9 10.12 1.85 0 -6 9 9.45 2.05 0 -6 10 419.68 19.74 0 6 10 453.32 20.13 0 6 10 427.16 19.72 0 -6 10 467.04 20.11 0 -6 11 24.40 1.73 0 -6 11 27.08 2.30 0 6 11 24.69 1.63 0 6 12 307.48 14.09 0 -6 12 319.58 14.42 0 6 12 305.86 14.08 0 -6 12 299.99 14.12 0 6 13 24.22 1.68 0 -6 13 22.53 1.80 0 6 13 24.55 1.69 0 6 14 397.97 18.39 0 -6 14 400.23 18.45 0 6 14 402.81 18.38 0 6 15 41.33 2.47 0 -6 15 36.60 2.57 0 6 15 38.70 2.43 0 -6 15 42.72 2.60 0 6 16 321.82 14.49 0 6 16 289.84 14.79 0 -6 16 298.29 14.52 0 -6 16 305.57 14.52 0 6 16 329.03 14.48 0 6 17 5.20 1.43 0 6 17 5.06 1.48 0 -6 17 2.97 1.60 0 -6 17 5.00 1.67 0 6 17 5.55 1.79 0 6 18 11.42 1.61 0 -6 18 9.40 1.75 0 6 18 8.60 1.63 0 -6 18 7.10 1.76 0 -6 19 17.80 2.18 0 6 19 16.18 2.28 0 -6 19 19.98 2.16 0 6 19 18.42 2.00 0 6 19 18.98 1.96 0 -6 19 16.75 1.58 0 6 19 15.21 1.28 0 -6 20 98.01 4.68 0 6 20 91.65 4.97 0 -6 20 88.54 5.07 0 6 20 89.49 5.00 0 -6 20 90.05 5.10 0 6 20 79.45 5.34 0 -6 20 98.51 4.58 0 6 20 87.09 4.35 0 6 20 91.45 4.44 0 -6 21 113.56 5.75 0 -6 21 116.86 6.29 0 6 21 124.50 6.20 0 6 21 110.40 6.65 0 6 21 125.53 6.22 0 6 21 116.92 5.54 0 6 21 118.00 5.62 0 6 22 16.66 1.26 0 -6 22 15.52 1.65 0 6 22 18.01 1.35 0 6 22 19.28 2.27 0 6 22 13.40 2.66 0 6 22 16.37 2.23 0 -6 22 17.58 2.40 0 6 22 16.16 1.26 0 6 23 0.38 0.83 0 -6 23 0.07 1.28 0 6 23 0.59 0.94 0 -6 23 2.19 0.64 0 -6 23 2.52 2.05 0 6 23 1.37 1.93 0 6 23 1.14 2.43 0 6 23 3.34 1.97 0 6 23 1.00 0.90 0 6 24 42.58 2.48 0 6 24 40.06 2.55 0 -6 24 52.24 2.78 0 -6 24 47.49 2.37 0 6 24 41.34 4.27 0 6 24 43.26 2.56 0 -6 25 123.95 6.13 0 -6 25 137.69 5.90 0 6 25 122.00 6.04 0 6 25 121.50 5.88 0 -6 25 123.95 7.06 0 6 25 142.08 7.09 0 6 25 119.63 6.03 0 -6 26 149.63 7.48 0 6 26 148.24 7.28 0 -6 26 175.27 7.31 0 -6 26 149.64 8.40 0 6 26 161.12 8.40 0 6 26 155.44 7.35 0 -6 27 12.81 1.50 0 -6 27 15.02 1.08 0 6 27 12.35 1.07 0 6 27 12.31 1.15 0 -6 28 18.87 1.37 0 6 28 23.13 1.39 0 -6 28 23.72 3.53 0 -6 29 2.15 0.69 0 -6 29 1.48 0.80 0 6 29 1.20 0.82 0 6 29 5.44 2.70 0 -6 29 1.35 2.65 0 -6 29 0.18 1.65 0 6 29 1.81 0.90 0 6 30 24.64 1.53 0 -6 30 27.05 1.52 0 -6 30 34.70 3.69 0 6 30 44.59 3.91 0 -6 30 38.25 2.40 0 6 31 25.74 1.55 0 -6 31 26.87 1.52 0 -6 31 27.60 3.60 0 6 31 21.85 1.66 0 -6 31 29.69 2.35 0 6 32 14.09 1.06 0 -6 32 16.24 1.02 0 6 32 12.42 3.04 0 6 32 11.73 1.21 0 -6 32 12.82 1.84 0 -6 33 7.93 0.81 0 6 33 6.63 0.85 0 6 33 11.19 3.01 0 -6 33 8.70 1.78 0 6 33 8.00 1.07 0 6 34 16.81 1.24 0 -6 34 18.25 2.13 0 -6 35 3.02 0.67 0 6 35 0.95 0.72 0 6 35 2.08 1.65 0 -6 35 3.37 1.64 0 -6 36 1.42 0.63 0 6 36 1.44 0.70 0 -6 36 0.39 1.60 0 6 36 2.02 1.53 0 6 37 1.95 0.70 0 -6 37 3.13 0.66 0 6 37 1.76 0.90 0 6 37 3.14 1.52 0 -6 37 2.68 1.59 0 6 38 15.46 1.13 0 -6 38 17.74 1.09 0 6 38 18.87 1.34 0 -6 38 21.27 1.90 0 6 38 22.09 1.82 0 -6 38 18.06 1.56 0 -6 39 2.23 0.58 0 6 39 2.70 0.65 0 6 39 2.41 0.86 0 -6 39 1.03 1.09 0 -6 39 2.15 1.45 0 6 39 0.96 1.36 0 6 40 2.85 0.62 0 -6 40 1.72 0.56 0 6 40 2.04 0.84 0 -6 40 1.48 0.96 0 -6 40 1.46 1.43 0 6 40 1.82 1.33 0 6 41 2.27 0.54 0 -6 41 1.87 0.48 0 6 41 2.76 0.75 0 -6 41 2.46 1.33 0 6 41 2.13 1.26 0 6 42 1.54 0.50 0 6 42 1.91 0.71 0 -6 42 1.60 1.22 0 6 42 0.60 1.21 0 6 43 1.32 0.45 0 6 43 0.83 0.65 0 -6 43 1.72 1.17 0 6 43 2.73 1.17 0 6 44 0.42 0.39 0 6 44 2.22 0.52 0 6 44 0.71 0.61 0 6 44 1.29 1.11 0 -6 44 1.34 1.05 0 6 45 1.65 0.35 0 6 45 1.13 0.56 0 -6 45 2.37 0.95 0 6 45 -0.07 0.99 0 6 46 -0.11 0.49 0 -6 46 0.73 0.85 0 -8 0 783.55 35.74 0 -8 -1 6.14 1.57 0 -8 1 4.72 1.51 0 8 1 6.52 1.71 0 -8 2 8.77 1.75 0 8 2 11.35 1.91 0 -8 -2 8.37 1.81 0 -8 3 1279.60 58.47 0 -8 -3 1298.52 58.52 0 8 3 1289.65 58.75 0 8 4 252.55 12.09 0 -8 4 245.73 11.80 0 -8 -4 253.96 11.87 0 -8 -5 64.09 3.77 0 8 5 62.33 3.89 0 -8 5 61.16 3.62 0 -8 6 668.86 30.66 0 8 6 675.05 30.94 0 -8 -6 666.04 30.73 0 -8 7 247.53 11.79 0 8 7 239.94 12.04 0 -8 -7 252.59 11.88 0 8 8 7.72 1.87 0 -8 -8 5.15 1.88 0 -8 8 6.51 1.84 0 -8 9 251.89 11.79 0 8 9 237.68 11.88 0 -8 -9 242.99 11.75 0 -8 -10 32.57 2.77 0 8 10 33.55 2.77 0 -8 10 34.99 2.73 0 8 11 40.88 2.29 0 -8 11 43.34 3.13 0 -8 -11 46.08 3.31 0 8 11 43.90 3.19 0 8 11 41.45 2.32 0 8 12 34.28 1.96 0 8 12 35.07 2.00 0 -8 12 34.80 2.79 0 8 12 33.89 2.89 0 -8 -12 32.37 2.94 0 -8 13 92.63 4.86 0 8 13 96.00 4.81 0 8 13 100.99 4.85 0 -8 -13 96.77 5.74 0 -8 13 110.49 4.91 0 -8 14 2.84 1.16 0 8 14 2.99 0.91 0 8 14 3.17 0.99 0 -8 -14 4.31 2.20 0 -8 14 2.63 1.17 0 -8 15 90.19 4.47 0 8 15 89.38 4.39 0 8 15 89.00 4.43 0 -8 -15 85.93 5.37 0 8 15 89.27 4.26 0 -8 15 90.11 4.45 0 8 15 93.23 4.37 0 -8 16 86.98 4.35 0 8 16 82.89 4.22 0 8 16 87.07 4.27 0 -8 -16 82.40 5.34 0 8 16 90.82 4.21 0 8 16 84.09 4.09 0 -8 16 84.75 4.30 0 8 17 217.00 9.90 0 -8 17 204.51 10.00 0 8 17 220.14 9.94 0 -8 -17 186.70 10.88 0 -8 17 213.84 9.94 0 8 17 206.68 9.78 0 8 17 221.95 9.89 0 -8 18 11.68 1.71 0 8 18 11.06 1.21 0 8 18 10.54 1.26 0 8 18 8.63 2.31 0 8 18 9.26 1.02 0 8 18 9.44 1.21 0 -8 18 12.90 1.48 0 8 19 11.12 1.29 0 -8 19 12.47 1.95 0 8 19 9.99 1.35 0 8 19 8.93 2.56 0 8 19 10.20 1.34 0 8 19 8.98 1.13 0 -8 19 15.20 1.63 0 -8 20 59.96 3.50 0 8 20 60.42 3.15 0 8 20 56.70 4.48 0 -8 20 59.44 3.33 0 8 20 58.02 3.03 0 8 21 76.99 3.88 0 -8 21 79.22 4.13 0 8 21 71.41 5.16 0 -8 21 78.44 4.05 0 8 21 75.50 3.79 0 8 22 17.26 1.43 0 -8 22 17.42 1.83 0 8 22 17.43 3.03 0 -8 22 15.40 1.81 0 8 22 16.84 1.37 0 8 23 136.77 6.26 0 -8 23 125.54 6.38 0 8 23 140.25 7.96 0 8 23 125.73 6.19 0 -8 23 131.73 6.42 0 -8 24 10.95 1.64 0 8 24 11.91 1.28 0 8 24 10.03 3.24 0 8 24 10.32 1.32 0 -8 24 12.60 1.82 0 -8 25 30.51 2.20 0 8 25 27.69 4.05 0 -8 25 31.80 2.39 0 8 25 25.38 1.94 0 -8 26 46.55 2.75 0 -8 26 43.27 2.93 0 -8 27 34.37 2.43 0 -8 27 46.89 2.78 0 -8 28 2.90 1.33 0 -8 28 6.25 1.84 0 8 32 0.84 1.04 0 8 33 5.45 1.11 0 8 34 5.44 1.15 0 8 35 7.75 1.12 0 -8 35 7.32 1.43 0 -8 36 4.53 1.72 0 8 36 7.67 1.57 0 -8 36 6.59 1.36 0 -8 37 4.30 1.27 0 8 37 3.01 1.42 0 -8 37 1.53 1.65 0 -8 38 5.15 1.60 0 -8 38 6.17 1.21 0 8 38 6.04 1.39 0 8 39 4.85 1.30 0 -8 39 5.95 1.12 0 -8 39 7.11 1.57 0 8 40 3.01 1.18 0 -8 40 1.56 1.39 0 -8 40 2.53 0.98 0 8 41 2.17 1.12 0 -8 41 1.65 1.24 0 8 42 0.27 0.65 0 -8 42 -0.48 1.14 0 8 42 0.61 1.04 0 8 43 0.29 0.58 0 8 43 3.25 0.98 0 8 44 10.22 0.67 0 8 44 8.63 0.75 0 8 44 7.90 1.05 0 -10 0 120.13 6.32 0 10 0 120.53 6.68 0 10 1 14.46 1.21 0 10 1 12.53 2.30 0 10 -1 16.37 2.39 0 -10 -1 16.10 2.17 0 -10 1 14.73 2.13 0 10 2 22.09 1.49 0 -10 2 21.91 1.43 0 10 -2 18.42 2.58 0 -10 2 22.12 2.42 0 -10 -2 18.06 2.46 0 10 2 15.61 2.57 0 -10 2 18.50 1.54 0 10 3 435.72 20.35 0 -10 3 441.49 20.29 0 -10 3 463.47 20.86 0 10 3 479.26 21.33 0 10 -3 473.70 21.27 0 -10 -3 476.28 20.92 0 -10 3 436.11 20.31 0 -10 4 16.56 1.26 0 10 4 15.60 1.30 0 -10 4 12.88 2.11 0 10 -4 18.88 2.45 0 10 4 18.17 2.54 0 -10 -4 16.86 2.31 0 -10 4 17.14 1.37 0 -10 5 8.68 1.01 0 10 -5 7.94 0.99 0 10 5 7.44 1.03 0 -10 -5 7.71 2.05 0 -10 5 7.02 1.87 0 10 5 8.76 2.15 0 -10 5 8.52 1.14 0 -10 6 11.78 1.25 0 10 6 11.47 1.16 0 10 -6 10.09 1.08 0 -10 6 10.79 1.14 0 -10 -6 14.16 2.26 0 -10 6 13.71 2.16 0 10 6 12.51 2.33 0 -10 6 10.28 1.31 0 10 7 31.21 1.81 0 -10 7 27.13 1.81 0 -10 7 25.07 1.72 0 10 -7 29.18 1.70 0 -10 -7 28.17 2.73 0 -10 7 26.48 2.70 0 10 7 25.89 2.90 0 -10 7 29.96 1.86 0 10 -8 1.43 0.80 0 -10 8 0.04 1.06 0 10 8 1.16 0.94 0 10 8 0.10 2.06 0 -10 8 1.43 2.03 0 -10 -8 0.80 2.06 0 10 9 51.54 2.77 0 -10 9 49.31 2.75 0 10 9 55.46 3.99 0 -10 9 51.83 3.57 0 -10 -9 51.57 3.71 0 -10 10 37.96 2.38 0 -10 10 38.58 3.21 0 10 10 47.04 3.71 0 -10 -10 44.46 3.44 0 -10 11 37.94 2.26 0 10 11 38.31 1.93 0 -10 11 35.00 2.98 0 -10 -11 34.65 3.24 0 10 11 42.63 3.49 0 -10 11 36.89 2.34 0 10 12 3.41 0.63 0 -10 12 2.02 1.17 0 10 12 0.94 2.22 0 -10 -12 0.71 2.29 0 -10 12 2.09 1.34 0 10 12 2.74 0.78 0 -10 13 0.82 1.25 0 10 13 0.67 0.61 0 10 13 1.30 1.04 0 10 13 3.14 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21 71.32 3.89 0 10 22 8.85 1.09 0 -10 22 8.29 1.85 0 10 22 6.05 3.27 0 -10 -22 8.28 4.47 0 10 22 7.01 1.29 0 -10 22 8.99 1.92 0 10 23 50.20 2.70 0 -10 23 50.02 3.13 0 10 23 58.41 5.22 0 -10 -23 54.58 6.14 0 -10 23 55.20 3.28 0 10 23 50.52 2.82 0 -10 24 11.69 1.70 0 10 24 10.92 1.14 0 10 24 4.48 3.44 0 -10 -24 12.04 5.00 0 -10 24 9.76 1.92 0 10 25 2.25 0.95 0 -10 25 1.51 1.43 0 10 25 3.20 3.39 0 -10 -25 0.65 5.05 0 -10 25 1.49 1.82 0 10 26 2.27 1.17 0 10 26 3.11 0.98 0 -10 26 2.23 1.39 0 -10 -26 1.65 5.36 0 -10 26 2.00 1.79 0 -10 27 9.86 1.51 0 10 27 8.60 1.31 0 10 27 10.97 1.20 0 -10 -27 9.50 5.91 0 -10 27 11.53 2.00 0 10 28 16.08 1.38 0 -10 28 15.69 1.61 0 10 28 14.45 1.44 0 -10 28 17.40 2.14 0 10 29 1.89 1.00 0 10 29 1.80 1.04 0 -10 29 3.64 1.86 0 10 30 0.52 0.85 0 10 30 1.93 1.00 0 -10 30 0.07 1.77 0 -10 30 3.44 1.56 0 10 31 14.39 1.38 0 -10 31 17.41 2.11 0 -10 31 18.84 1.82 0 10 32 1.98 1.03 0 -10 32 -0.74 1.78 0 -10 32 0.54 1.42 0 10 33 5.58 1.05 0 -10 33 6.31 1.80 0 -10 33 5.50 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17 47.85 3.19 -2 -2 17 48.06 3.21 2 -2 -16 277.51 12.67 -2 -2 16 259.63 12.52 -2 2 16 264.21 12.52 2 2 -16 257.95 13.49 -2 -2 15 0.22 1.59 -2 2 15 2.17 1.53 2 -2 -15 1.60 2.21 -2 2 15 1.72 1.61 -2 -2 14 79.55 4.25 2 -2 -14 90.87 4.55 -2 2 14 80.57 4.36 -2 2 14 73.53 4.23 -2 -2 13 319.43 14.80 -2 2 13 317.85 14.78 -2 2 13 296.80 14.84 2 -2 -13 346.41 14.93 -2 -2 12 5.30 1.45 2 -2 -12 6.23 1.96 -2 2 12 6.11 1.31 -2 2 12 5.72 1.43 -2 -2 11 100.27 5.06 -2 2 11 104.51 5.06 -2 2 11 96.04 5.03 2 -2 -11 112.28 5.25 -2 2 10 1352.41 63.74 2 -2 -10 1504.56 63.81 -2 -2 10 1391.31 63.74 -2 -2 9 135.47 6.48 2 -2 -9 147.54 6.60 -2 2 9 130.05 6.46 -2 2 8 21.10 1.59 -2 -2 8 25.00 1.62 -2 -2 8 24.28 2.00 2 -2 -8 23.70 1.88 -2 2 7 1940.90 88.93 -2 -2 7 2001.97 89.03 -2 -2 7 1966.14 88.93 2 -2 -7 1993.34 88.98 2 -2 -6 1.11 1.15 -2 -2 6 1.14 0.86 -2 -2 6 2.09 1.28 -2 2 5 5.79 0.80 -2 -2 5 5.94 1.03 -2 2 4 68.37 3.29 -2 2 3 2.16 0.59 -2 2 2 7.41 0.66 2 -2 0 2.99 0.44 2 -2 1 53.01 2.41 2 2 1 54.75 2.35 2 -2 1 53.18 2.35 2 -2 1 46.35 2.34 2 -2 2 8.92 0.51 2 2 2 10.03 0.50 2 -2 2 6.18 0.48 2 -2 2 6.37 0.63 2 2 2 6.32 0.49 2 2 3 5.21 0.52 2 -2 3 6.81 0.50 2 2 3 5.43 0.50 2 -2 3 7.05 0.72 2 -2 3 5.35 0.51 2 -2 3 4.80 0.52 2 2 3 6.95 0.52 2 2 4 18.12 1.03 2 -2 4 22.10 1.36 2 -2 4 22.30 1.05 2 2 4 17.77 1.05 2 -2 4 18.23 1.06 2 -2 4 16.39 1.03 2 2 5 121.10 5.55 2 -2 5 114.74 5.56 2 -2 5 119.11 5.55 2 2 5 120.18 5.57 2 -2 6 10.89 1.39 2 2 6 7.75 0.87 2 2 6 8.53 0.82 2 -2 6 8.36 0.83 2 -2 6 9.26 0.88 2 2 7 6.46 0.90 2 2 7 4.48 0.83 2 -2 7 5.45 0.84 2 -2 7 4.50 0.89 2 -2 8 757.40 34.13 2 2 8 745.85 34.13 2 -2 8 738.69 34.11 2 2 8 794.84 34.17 2 2 8 742.45 34.11 2 2 9 4.68 0.98 2 -2 9 4.29 1.10 2 -2 9 4.38 1.03 2 2 9 4.12 0.94 2 2 9 4.27 1.09 2 2 10 6.68 1.20 2 2 10 9.24 1.17 2 2 10 7.33 1.14 2 -2 10 6.55 1.25 2 -2 10 6.93 1.16 2 2 11 524.64 24.84 2 -2 11 551.16 24.80 2 -2 11 557.03 24.84 2 2 11 543.76 24.79 2 2 11 546.41 24.82 2 -2 12 0.92 1.25 2 -2 12 0.48 1.17 2 2 12 1.41 1.22 2 2 12 -0.45 1.11 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4 15 2.03 1.40 2 4 15 0.85 1.29 2 -4 15 1.06 1.43 2 -4 16 3.51 1.53 2 4 16 2.97 1.45 2 4 16 4.12 1.48 2 4 16 3.85 1.39 2 -4 16 3.83 1.48 2 4 17 78.98 3.96 2 4 17 77.16 3.99 2 -4 17 73.96 3.98 2 -4 17 74.26 4.03 2 -4 18 20.73 2.24 2 4 18 14.30 2.30 2 4 18 28.67 2.27 2 -4 18 17.62 2.24 2 4 18 26.16 2.20 2 4 19 113.91 6.23 2 4 19 125.71 6.57 2 4 19 126.53 6.25 2 -4 19 124.89 6.30 2 -4 19 121.97 6.32 2 4 20 48.85 3.29 2 -4 20 48.85 3.36 2 -4 20 55.15 3.37 2 4 20 53.34 3.68 2 4 20 52.17 3.30 2 4 21 18.93 2.24 2 -4 21 17.37 2.26 2 -4 21 15.60 2.29 2 4 21 20.46 2.22 2 4 21 18.21 2.55 2 4 22 134.98 7.52 2 -4 22 137.82 7.55 2 4 22 137.94 7.48 2 -4 22 130.79 7.54 2 4 22 158.35 6.96 2 4 22 152.65 6.91 2 -4 23 0.41 1.10 2 -4 23 1.84 0.63 2 -4 23 2.12 1.99 2 -4 23 2.32 2.02 2 4 23 1.98 1.90 2 4 23 3.32 1.98 2 4 23 0.93 0.89 2 -4 24 7.88 1.36 2 -4 24 7.83 0.89 2 4 24 6.38 0.90 2 -4 24 19.96 2.64 2 4 24 19.52 2.58 2 -4 24 14.71 2.54 2 4 24 25.57 2.71 2 4 24 8.55 1.27 2 4 24 7.80 0.98 2 4 25 1.48 0.70 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3.72 4 -10 5 46.73 3.32 4 -10 5 50.50 2.70 4 -10 6 59.81 3.10 4 -10 6 60.19 3.04 4 10 6 62.87 4.33 4 -10 6 52.96 3.81 -4 -10 -6 60.55 3.97 -4 10 -6 68.71 4.20 4 -10 6 58.63 3.13 -4 10 -7 20.49 1.39 4 -10 7 18.48 1.44 4 -10 7 20.14 1.52 -4 -10 -7 24.43 2.57 4 -10 7 22.53 2.31 4 10 7 23.18 2.76 -4 10 -7 24.99 2.69 4 -10 7 21.29 1.57 4 -10 8 3.40 0.96 4 -10 8 1.33 1.07 -4 10 -8 2.89 2.01 4 10 8 4.01 2.18 4 -10 8 0.61 1.82 -4 -10 -8 1.18 2.04 4 -10 8 2.65 1.14 4 -10 9 45.54 2.63 4 -10 9 49.71 2.58 4 10 9 48.58 3.85 -4 -10 -9 48.55 3.59 4 -10 9 50.06 2.68 4 10 10 1.52 0.60 4 -10 10 -0.02 1.13 4 10 10 0.61 2.16 -4 -10 -10 1.27 2.18 4 -10 10 3.19 1.18 4 10 11 7.78 0.76 4 -10 11 7.06 1.31 4 10 11 6.69 2.34 -4 -10 -11 7.72 2.35 4 -10 11 8.70 1.33 4 -10 12 9.21 1.44 4 10 12 10.03 0.89 -4 -10 -12 10.76 2.57 4 10 12 11.86 2.57 4 -10 12 11.50 1.59 4 -10 12 12.19 1.45 4 10 13 3.59 0.69 4 -10 13 0.21 1.40 -4 -10 -13 5.64 2.50 4 10 13 2.96 1.08 4 -10 13 4.39 1.48 4 10 14 33.92 1.77 4 -10 14 32.18 2.22 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23.79 2.23 4 -10 22 23.93 2.16 4 10 22 20.03 1.68 4 10 23 14.07 1.53 4 -10 23 11.35 1.71 4 10 23 13.97 1.22 4 10 23 18.17 3.64 -4 -10 -23 18.28 4.69 4 -10 23 16.07 2.07 4 10 23 13.63 1.46 4 10 24 5.04 1.01 4 10 24 4.72 1.29 4 -10 24 2.93 1.47 -4 -10 -24 3.30 4.63 4 10 24 4.73 3.36 4 -10 24 7.40 1.88 4 10 24 4.12 1.26 4 10 25 2.06 0.94 4 -10 25 2.11 1.35 4 10 25 0.52 1.16 -4 -10 -25 -4.40 5.22 4 10 25 1.66 3.34 4 -10 25 3.01 1.80 4 10 25 2.32 1.22 4 10 26 4.63 1.17 4 10 26 3.76 1.01 4 -10 26 4.89 1.33 -4 -10 -26 3.78 5.08 4 -10 26 3.24 1.84 4 10 27 14.72 1.31 4 -10 27 13.00 1.47 4 10 27 13.03 1.40 4 -10 27 14.91 2.06 4 10 28 10.73 1.23 4 10 28 9.23 1.23 4 -10 28 11.84 1.78 4 10 29 0.58 0.90 4 10 29 1.35 1.00 4 -10 29 3.83 1.86 4 -10 29 0.27 1.52 4 10 30 1.71 1.01 4 -10 30 3.31 1.51 4 -10 30 1.65 1.84 4 10 31 2.68 1.03 4 -10 31 4.87 1.50 4 -10 31 2.34 1.83 4 10 32 6.11 1.08 4 -10 32 4.38 1.43 4 10 33 18.02 1.40 4 -10 33 15.24 1.66 4 10 34 3.33 1.00 4 -10 34 3.51 1.32 4 10 35 2.33 0.94 4 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0.96 -4 12 24 0.44 1.43 -4 -12 24 3.14 1.72 -4 -12 23 9.47 1.77 -4 12 23 9.76 1.10 -4 12 23 9.87 1.57 -4 -12 23 10.42 1.83 -4 -12 22 2.90 1.73 -4 12 22 1.58 0.92 -4 -12 22 0.69 1.65 -4 12 21 7.34 1.03 -4 -12 21 4.91 1.87 -4 -12 21 4.39 1.74 -4 12 20 1.92 0.89 -4 -12 20 1.56 1.91 -4 12 20 -1.98 3.69 -4 -12 20 1.67 1.70 -4 12 19 113.39 5.50 -4 -12 19 119.62 6.06 -4 12 19 126.07 8.23 -4 -12 19 117.41 5.86 -4 12 18 5.66 0.93 -4 -12 18 8.45 2.01 -4 12 18 8.36 3.52 -4 -12 18 8.65 1.74 -4 12 17 4.89 0.88 -4 -12 17 4.34 1.87 -4 12 17 2.61 3.39 -4 -12 17 4.97 1.64 -4 -12 16 24.24 2.23 -4 12 16 21.59 3.77 -4 -12 16 20.63 2.02 -4 -12 15 10.70 1.79 -4 12 15 6.36 3.20 -4 -12 15 8.27 1.61 -4 -12 14 1.67 1.58 -4 12 14 2.37 3.01 4 12 -14 -1.93 3.09 -4 -12 14 1.46 1.46 -4 -12 13 33.02 2.36 -4 12 13 34.26 4.03 4 12 -13 28.56 4.13 -4 -12 13 31.98 2.28 -4 -12 12 48.61 3.05 4 12 -12 46.83 4.74 -4 12 12 48.25 4.70 -4 -12 12 52.52 3.01 -4 -12 11 19.58 1.91 4 12 -11 20.71 3.62 -4 12 11 25.56 3.62 -4 -12 11 19.59 1.84 4 12 -10 50.24 2.74 -4 -12 10 49.15 2.97 4 12 -10 54.21 4.70 -4 12 10 48.78 4.45 -4 -12 10 52.06 2.91 4 12 -9 -0.27 1.10 -4 -12 9 -3.28 1.61 -4 12 9 -3.41 3.02 4 12 -9 3.99 2.95 -4 -12 9 1.97 1.40 4 12 -8 21.50 1.62 -4 -12 8 22.05 1.89 -4 12 8 22.27 3.35 4 12 -8 23.16 3.46 -4 -12 8 22.45 1.81 -4 -12 7 12.27 1.52 4 12 -7 11.74 1.27 -4 12 7 14.88 2.92 4 12 -7 10.22 3.04 -4 -12 7 10.55 1.45 -4 -12 6 23.04 1.84 4 12 -6 22.22 1.65 -4 12 6 24.10 3.28 4 12 -6 19.49 3.26 -4 -12 6 20.45 1.70 -4 -12 5 23.97 1.80 4 12 -5 22.49 1.64 -4 12 5 23.60 3.15 4 12 -5 17.19 3.16 -4 -12 5 18.45 1.64 4 12 -4 46.88 2.49 -4 -12 4 40.74 2.54 -4 12 4 40.27 3.88 4 12 -3 4.41 1.23 -4 -12 3 4.86 1.43 -4 -12 3 2.62 2.53 -4 12 3 2.47 2.59 4 12 -3 2.58 2.71 4 12 -2 60.82 3.20 -4 12 2 57.97 4.66 -4 -12 2 54.92 4.30 4 12 -2 58.47 4.74 4 12 -1 11.56 1.31 -4 -12 1 5.63 2.43 -4 12 1 12.75 2.82 4 12 -1 6.55 2.70 4 12 0 11.31 1.37 4 12 0 11.74 2.89 -4 -12 0 12.61 2.59 -4 12 0 16.98 2.91 4 -12 1 47.79 2.63 4 12 1 51.70 2.75 -4 12 -1 49.52 4.16 4 12 1 42.11 4.17 -4 -12 -1 42.03 3.80 4 12 2 24.99 1.80 4 -12 2 25.99 1.91 4 -12 2 21.26 1.70 -4 12 -2 25.02 1.76 -4 -12 -2 24.63 3.04 4 12 2 24.43 3.45 -4 12 -2 31.45 3.42 4 -12 2 24.27 1.76 4 -12 3 2.18 1.37 4 12 3 4.65 1.20 -4 12 -3 4.26 1.11 4 -12 3 3.30 1.14 -4 -12 -3 3.14 2.50 -4 12 -3 2.48 2.50 4 12 3 4.07 2.74 4 -12 3 2.56 1.21 -4 12 -4 107.72 5.20 4 12 4 103.85 5.24 4 -12 4 110.25 5.25 -4 12 -4 107.32 6.71 -4 -12 -4 98.31 6.21 4 12 4 104.28 6.74 4 -12 4 102.93 5.18 4 12 5 22.97 1.79 -4 12 -5 23.46 1.68 4 -12 5 24.71 1.88 -4 -12 -5 20.79 3.01 4 12 5 26.06 3.41 -4 12 -5 21.25 3.23 4 -12 5 22.99 1.81 4 -12 6 14.39 1.66 4 12 6 15.58 1.56 -4 12 -6 13.96 1.41 -4 -12 -6 16.55 2.91 -4 12 -6 16.95 3.12 4 12 6 16.52 3.22 4 -12 6 19.33 1.65 4 -12 7 3.80 1.43 -4 12 -7 4.30 1.09 4 12 7 4.58 1.29 -4 12 -7 5.57 2.74 4 12 7 6.83 2.90 -4 -12 -7 3.94 2.63 4 -12 7 7.09 1.43 4 12 8 40.48 2.65 -4 12 -8 43.66 2.45 4 -12 8 43.51 2.70 -4 -12 -8 31.69 3.84 -4 12 -8 37.13 4.17 4 12 8 46.91 4.39 4 -12 8 47.44 2.69 4 12 9 27.33 2.01 4 -12 9 29.40 2.07 -4 12 -9 26.40 3.61 4 12 9 27.00 3.64 -4 -12 -9 17.80 3.19 4 -12 9 18.81 2.04 4 -12 10 127.48 6.21 4 12 10 126.76 6.23 4 12 10 138.44 8.02 4 -12 10 127.98 6.19 4 -12 11 2.47 1.65 -4 -12 -11 -3.10 3.02 4 12 11 3.79 3.28 4 12 11 2.87 1.02 4 -12 11 5.01 1.65 4 -12 12 57.43 3.28 -4 -12 -12 47.48 4.47 4 12 12 58.45 5.00 4 12 12 54.59 2.88 4 -12 12 58.49 3.21 4 -12 13 4.19 1.74 -4 -12 -13 0.62 3.08 4 12 13 5.47 3.26 4 12 13 5.74 1.08 4 -12 13 8.39 1.65 4 -12 14 12.90 1.83 4 12 14 12.25 0.98 4 12 14 10.17 1.55 4 12 14 11.37 3.21 -4 -12 -14 8.47 3.03 4 12 14 11.90 1.18 4 -12 14 9.28 1.67 4 12 15 -0.40 0.80 4 -12 15 -1.20 1.83 4 12 15 1.32 1.39 -4 -12 -15 0.11 3.05 4 12 15 0.56 1.01 4 -12 15 1.32 1.58 4 12 16 1.22 0.80 4 -12 16 1.65 1.80 4 12 16 1.63 1.37 -4 -12 -16 -0.97 3.19 4 12 16 0.06 1.04 4 -12 16 1.69 1.63 4 12 17 2.20 1.47 4 12 17 1.47 0.83 4 -12 17 1.51 1.95 -4 -12 -17 2.46 3.39 4 12 17 1.26 1.10 4 -12 17 2.40 1.68 4 12 18 11.96 1.69 4 -12 18 10.84 2.06 4 12 18 12.50 1.13 -4 -12 -18 6.86 3.73 4 12 18 8.93 1.33 4 12 19 8.08 1.61 4 -12 19 7.33 1.85 4 12 19 6.13 0.97 4 12 19 -1.19 3.43 -4 -12 -19 -4.14 4.05 4 12 19 4.42 1.21 4 -12 19 8.23 1.83 4 12 20 11.94 1.73 4 -12 20 9.04 1.89 4 12 20 10.04 1.12 4 -12 20 13.05 2.02 4 12 21 12.90 1.17 4 12 21 13.25 1.68 4 -12 21 13.60 1.82 4 12 21 14.09 3.92 4 12 21 10.96 1.41 4 -12 21 13.24 1.97 4 -12 22 9.81 1.66 4 12 22 8.90 1.09 4 12 22 12.01 1.59 4 12 22 8.27 1.35 4 -12 22 13.59 1.90 4 -12 23 1.93 1.41 4 12 23 1.33 1.36 4 12 23 2.45 0.95 4 -12 23 1.53 1.73 4 12 24 54.19 3.09 4 -12 24 46.77 2.99 4 12 24 53.03 2.81 4 12 25 2.59 0.96 4 -12 25 3.17 1.25 4 12 25 1.03 1.27 4 -12 25 2.07 1.75 4 12 26 12.47 1.43 4 -12 26 11.01 1.30 4 12 26 12.76 1.18 4 -12 26 15.10 1.91 4 12 27 5.56 1.01 4 12 27 3.11 1.19 4 -12 27 7.57 1.73 4 12 28 0.85 1.03 4 12 28 2.01 0.95 4 12 29 8.28 1.08 4 12 30 32.25 1.94 4 12 31 4.95 0.96 4 12 32 11.58 1.10 4 12 33 3.32 0.87 4 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3.26 4 -14 -2 59.34 3.34 -4 -14 2 61.99 3.35 4 14 -2 52.29 5.31 -4 14 2 47.62 5.15 -4 14 1 2.47 1.32 -4 -14 1 1.61 1.55 4 -14 -1 1.67 1.58 4 14 -1 1.24 1.27 -4 14 1 -0.32 3.16 4 14 -1 5.02 3.23 4 -14 0 10.49 1.69 4 14 0 9.12 1.44 -4 14 0 8.94 1.41 -4 -14 0 8.66 1.67 -4 14 0 9.43 3.36 4 14 0 7.14 3.24 -4 -14 -1 32.97 2.28 -4 14 -1 28.49 2.08 4 -14 1 32.37 2.30 4 14 1 26.61 2.10 4 14 1 24.98 4.18 -4 14 -1 24.35 4.01 4 -14 2 9.92 1.72 -4 14 -2 9.56 1.39 4 14 2 8.62 1.46 -4 -14 -2 9.83 1.70 -4 14 -2 7.38 3.28 4 14 2 4.95 3.30 4 14 3 0.70 1.32 -4 14 -3 2.42 1.26 4 -14 3 0.72 1.61 4 14 3 2.65 3.18 -4 14 -3 -1.61 3.12 4 14 4 15.04 1.69 4 -14 4 17.52 1.92 -4 14 -4 15.56 1.55 4 14 4 17.76 3.74 4 -14 4 13.94 1.60 4 -14 5 12.86 1.84 -4 14 -5 14.01 1.44 4 14 5 10.66 1.60 4 14 5 16.93 3.70 4 -14 5 13.64 1.57 4 -14 6 10.50 1.82 4 14 6 7.58 1.57 -4 14 -6 10.78 1.34 4 14 6 9.74 3.58 4 -14 6 10.90 1.58 4 -14 7 22.86 2.10 -4 14 -7 21.40 1.61 4 14 7 21.72 1.91 4 14 7 17.82 3.80 4 -14 7 20.89 1.84 4 14 8 1.94 1.41 4 -14 8 1.28 1.69 4 -14 8 2.21 1.48 4 14 9 0.55 1.45 4 -14 9 1.37 1.75 4 -14 9 2.14 1.51 4 14 10 58.42 3.53 4 -14 10 57.30 3.65 4 -14 10 67.75 3.51 4 -14 11 12.66 2.09 4 14 11 11.76 1.85 4 -14 11 15.49 1.90 4 14 12 49.84 3.06 4 -14 12 48.63 3.19 4 -14 12 48.51 2.99 4 -14 13 0.62 1.84 4 -14 13 -1.03 1.60 4 -14 14 14.62 2.14 4 -14 14 16.03 1.86 4 -14 15 9.11 2.11 4 -14 15 12.42 1.82 4 -14 16 3.59 1.89 4 14 16 5.65 1.61 4 -14 16 5.66 1.75 4 14 17 5.40 1.61 4 -14 17 6.49 1.83 4 -14 17 4.53 1.76 4 14 18 1.35 1.51 4 -14 18 0.36 1.59 4 -14 18 0.24 1.69 4 14 19 25.58 2.09 4 -14 19 22.07 1.98 4 -14 19 26.64 2.18 4 14 20 14.59 1.76 4 -14 20 17.33 1.98 4 14 21 37.86 2.65 4 -14 21 45.65 2.78 4 14 22 5.48 1.44 4 -14 22 2.81 1.61 4 14 23 5.34 1.34 4 -14 23 5.65 1.55 4 14 24 3.06 1.24 4 -14 24 4.00 1.48 4 14 25 8.71 1.33 4 -14 25 11.47 1.57 4 14 26 -0.27 1.09 4 -14 26 0.37 1.39 4 -14 27 15.83 1.62 4 14 28 1.25 0.70 4 -14 28 -0.18 1.26 4 14 29 1.74 0.68 4 -14 29 2.73 1.24 4 14 30 22.64 1.23 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11 373.48 15.36 5 -5 11 354.05 15.37 5 5 12 10.96 1.25 5 -5 12 11.48 1.37 5 5 12 13.14 1.52 5 5 13 96.35 4.84 5 -5 13 95.65 4.90 5 5 13 101.69 5.08 5 5 14 7.99 1.36 5 -5 14 8.61 1.48 5 5 14 10.43 1.54 5 5 15 5.03 1.37 5 5 15 3.32 1.51 5 5 15 3.84 1.31 5 -5 15 4.87 1.46 5 -5 16 60.00 3.46 5 5 16 62.48 3.57 5 5 16 58.95 3.35 5 5 16 57.04 3.33 5 5 17 507.36 23.23 5 -5 17 524.35 23.32 5 5 17 474.18 23.43 5 5 17 507.02 23.24 5 5 18 55.49 3.98 5 5 18 71.91 3.87 5 -5 18 60.76 3.90 5 5 18 70.88 3.86 5 -5 19 68.67 4.03 5 5 19 63.49 3.83 5 5 19 66.31 4.14 5 5 19 63.55 3.86 5 5 20 29.00 2.52 5 5 20 26.79 2.74 5 5 20 29.90 2.48 5 -5 20 29.32 2.65 5 5 20 29.86 1.69 5 -5 20 32.42 1.97 5 5 20 28.37 1.74 5 5 21 3.99 2.31 5 5 21 2.20 0.95 5 5 21 3.58 1.02 5 -5 21 6.56 1.37 5 -5 22 127.90 6.21 5 5 22 124.99 7.25 5 -5 22 119.25 6.87 5 5 22 117.30 6.75 5 5 22 132.48 6.16 5 5 22 127.80 6.04 5 -5 22 137.70 6.25 5 5 22 133.04 6.11 5 -5 23 231.47 11.14 5 -5 23 243.36 11.00 5 5 23 223.33 10.98 5 5 23 247.04 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11.23 1.57 7 -7 -1 12.18 1.35 -7 7 0 2.28 1.31 -7 -7 0 1.89 1.35 7 -7 0 2.05 1.10 7 -7 1 26.86 1.78 -7 -7 -1 24.84 2.05 -7 7 -1 24.55 2.01 -7 -7 -2 20.38 1.89 7 -7 2 19.89 1.60 7 -7 3 1.68 1.15 -7 -7 -3 0.43 1.48 -7 -7 -4 10.01 1.66 7 -7 4 8.74 1.32 -7 -7 -5 96.55 5.15 7 7 5 99.15 5.28 7 -7 5 102.78 5.03 7 -7 6 24.37 2.09 7 7 6 21.79 2.20 -7 -7 -6 24.87 2.27 7 -7 7 209.85 9.59 -7 -7 -7 186.59 9.61 7 -7 8 34.41 2.51 -7 -7 -8 32.02 2.56 -7 -7 -9 2.38 1.85 7 -7 9 5.31 1.69 -7 -7 -10 49.37 3.33 -7 -7 -11 68.08 4.11 7 7 12 1.44 1.51 -7 -7 -12 -0.06 1.91 -7 -7 -13 225.29 10.88 7 7 13 216.87 10.75 7 -7 14 8.18 0.98 -7 -7 -14 8.34 2.37 7 7 14 6.60 1.86 7 7 15 188.81 9.96 7 -7 15 205.26 9.36 7 7 16 129.46 5.95 7 7 16 120.55 6.73 7 7 16 118.40 5.87 7 7 16 119.70 5.93 7 7 17 2.16 0.86 7 7 17 1.56 1.70 7 -7 17 1.79 1.15 7 7 17 2.13 0.74 7 7 17 1.97 0.85 7 -7 18 22.49 1.90 7 7 18 23.60 2.49 7 7 18 19.03 1.45 7 -7 18 23.47 1.69 7 7 18 21.96 1.36 7 -7 19 109.26 5.54 7 7 19 109.04 6.32 7 7 19 110.25 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70.34 3.45 -7 9 5 65.44 3.63 7 -9 -5 83.11 4.20 -7 -9 5 80.86 4.31 -7 9 5 90.04 4.60 -7 9 5 74.14 3.71 -7 9 4 28.75 1.76 7 -9 -4 26.19 2.34 -7 -9 4 28.20 2.54 -7 9 4 30.08 2.63 -7 9 4 31.66 1.84 7 9 -3 89.11 4.29 -7 9 3 86.71 4.31 7 -9 -3 90.78 4.72 -7 -9 3 93.85 4.93 -7 9 3 91.71 5.11 -7 9 2 69.82 3.66 7 9 -2 75.07 3.66 7 -9 -2 77.63 4.08 -7 -9 2 82.04 4.32 -7 9 2 82.34 4.50 -7 9 1 50.82 2.62 -7 -9 1 50.03 3.32 7 -9 -1 50.13 3.06 -7 9 1 52.90 3.48 -7 -9 0 80.84 4.64 7 -9 0 83.77 4.37 -7 9 0 80.99 4.76 -7 -9 -1 95.96 5.07 7 -9 1 91.09 4.78 -7 9 -1 90.15 5.18 7 9 2 26.45 2.72 7 -9 2 25.46 2.11 -7 9 -2 30.63 2.59 -7 -9 -2 30.66 2.51 7 9 3 48.32 3.44 -7 9 -3 48.85 3.26 7 -9 3 42.99 2.83 -7 -9 -3 46.44 3.17 7 -9 4 243.01 11.08 7 -9 4 228.45 11.45 -7 9 -4 243.97 11.82 7 9 4 248.48 12.00 -7 -9 -4 245.54 11.68 7 -9 5 3.23 0.92 -7 -9 -5 7.17 1.97 7 -9 5 4.34 1.64 7 9 5 4.15 1.98 -7 9 -5 5.89 1.83 7 -9 5 6.85 1.06 7 -9 6 49.82 2.46 -7 -9 -6 49.89 3.36 7 -9 6 48.76 3.22 7 9 6 49.30 3.56 -7 9 -6 47.47 3.35 7 -9 6 42.51 2.53 7 -9 7 15.10 1.17 7 -9 7 13.60 1.22 7 -9 7 14.33 2.01 -7 -9 -7 14.54 2.22 -7 9 -7 12.20 2.03 7 9 7 15.03 2.31 7 -9 7 13.50 1.29 7 -9 8 11.96 1.15 7 -9 8 10.58 1.08 7 9 8 10.99 2.17 7 -9 8 8.79 1.85 -7 -9 -8 10.33 2.12 7 -9 8 10.82 1.20 7 -9 9 4.25 0.90 7 -9 9 1.03 1.04 7 9 9 2.56 0.57 -7 -9 -9 2.07 2.03 7 9 9 2.99 1.97 7 -9 9 3.17 1.06 7 -9 9 1.36 1.20 7 -9 10 222.33 10.82 7 -9 10 245.15 10.81 7 9 10 237.89 10.69 -7 -9 -10 221.14 11.50 7 -9 10 231.91 10.83 7 -9 10 238.88 10.89 7 9 10 230.54 10.77 7 9 11 35.36 1.82 7 -9 11 35.88 2.13 7 -9 11 33.47 2.02 -7 -9 -11 31.21 3.14 7 -9 11 38.71 2.26 7 9 11 35.53 1.98 7 -9 12 2.16 0.95 7 -9 12 -0.12 1.20 7 9 12 2.76 0.62 -7 -9 -12 2.91 2.29 7 9 12 2.66 0.89 7 -9 12 2.82 1.32 7 9 13 49.30 2.44 7 -9 13 46.98 2.76 7 -9 13 46.20 2.62 -7 -9 -13 46.12 3.75 7 9 13 52.08 2.62 7 -9 13 53.79 2.83 7 9 14 18.68 1.15 7 -9 14 16.32 1.68 -7 -9 -14 18.46 2.77 7 9 14 19.89 2.55 7 -9 14 19.99 1.70 7 9 14 18.23 1.40 7 -9 15 97.04 4.98 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71.62 3.34 -11 5 24 63.60 3.34 -11 5 23 9.27 1.20 -11 -5 23 9.33 1.38 11 5 -23 10.05 5.97 -11 -5 23 6.53 2.03 -11 5 23 5.76 2.03 -11 5 23 11.44 2.31 -11 -5 23 8.31 2.16 -11 -5 23 8.41 0.78 -11 -5 22 38.51 2.89 -11 -5 22 35.25 2.98 -11 5 22 45.83 3.17 -11 5 22 43.81 3.00 -11 -5 21 20.67 1.77 -11 5 21 18.25 2.49 -11 -5 21 17.06 2.43 -11 -5 21 17.77 2.25 -11 -5 20 9.24 2.32 -11 5 20 14.49 2.48 -11 5 19 31.35 2.72 -11 -5 19 25.54 2.62 -11 -5 18 44.69 3.27 -11 5 18 49.84 3.33 -11 5 17 78.66 4.44 -11 -5 17 75.60 4.40 -11 5 16 326.60 14.80 -11 5 16 313.72 14.49 -11 -5 16 289.31 14.45 -11 -5 15 12.19 1.96 -11 5 15 12.81 1.91 -11 5 15 12.76 2.00 -11 -5 15 13.64 1.94 -11 -5 14 13.07 2.07 -11 5 14 18.74 1.96 -11 5 14 11.35 1.90 -11 -5 14 12.97 1.91 -11 -5 13 82.67 4.83 -11 5 13 92.47 4.71 -11 -5 13 86.11 4.67 -11 5 13 95.72 4.87 -11 -5 12 4.02 1.52 -11 -5 12 4.42 1.91 -11 5 12 3.55 1.58 -11 5 11 2.94 1.36 -11 -5 11 2.97 1.70 -11 -5 11 1.14 1.43 -11 -5 10 20.86 2.00 -11 5 10 18.83 1.84 -11 -5 9 52.68 2.95 -11 5 9 45.45 2.86 -11 -5 8 0.74 1.35 -11 5 8 1.49 1.23 -11 -5 7 14.48 1.58 -11 5 7 12.15 1.49 -11 5 6 2.90 1.14 -11 -5 6 1.22 1.26 -11 -5 5 3.28 1.23 -11 5 5 2.95 1.08 11 5 -5 4.52 0.65 11 -5 -5 2.68 0.72 11 -5 -4 345.93 15.39 -11 -5 4 354.93 15.49 -11 5 4 355.52 15.55 11 -5 -4 333.21 15.26 11 5 -4 326.95 15.24 -11 -5 3 -0.02 1.11 -11 5 3 -0.22 1.00 11 -5 -3 -0.37 0.89 -11 -5 2 112.04 5.58 -11 5 2 112.40 5.58 11 -5 -2 117.88 5.41 11 -5 -1 211.60 10.01 -11 -5 1 223.50 10.22 -11 5 1 226.71 10.22 -11 5 0 1.53 0.99 11 -5 0 0.21 0.75 11 5 0 0.94 0.51 -11 5 -1 138.69 6.18 11 -5 1 143.43 6.00 11 -5 1 134.84 5.91 11 5 1 130.33 5.90 11 5 1 120.66 5.89 11 -5 1 119.27 5.91 11 -5 2 245.06 10.74 11 -5 2 232.63 10.79 11 5 2 232.40 10.73 -11 5 -2 240.90 10.94 11 -5 2 230.51 10.72 11 5 3 10.17 0.81 11 -5 3 8.51 0.78 11 -5 3 9.81 1.13 11 -5 4 39.22 2.04 11 5 4 37.09 2.04 11 5 5 423.18 19.87 11 -5 5 436.50 19.87 11 -5 5 460.29 19.97 11 -5 6 44.37 2.30 11 5 6 44.15 2.33 11 5 7 8.04 1.04 11 5 7 6.99 1.28 11 -5 7 8.74 0.99 11 5 8 70.43 3.74 11 5 9 62.29 3.41 11 5 10 89.48 4.62 11 5 11 472.53 21.80 11 5 12 9.87 1.51 11 5 13 8.13 1.31 11 5 13 8.76 1.50 11 5 14 12.56 1.54 11 5 14 6.88 1.54 11 5 15 57.13 3.24 11 5 15 56.75 3.43 11 -5 16 31.92 2.40 11 5 16 28.91 2.26 11 5 16 34.61 2.48 11 -5 17 710.03 31.27 11 5 17 665.12 31.18 11 5 17 668.64 31.39 11 -5 18 23.33 2.39 11 5 18 22.90 2.26 11 5 18 28.71 2.45 11 5 19 2.72 1.74 11 5 19 0.34 1.78 11 -5 19 1.98 1.91 11 5 19 1.71 0.88 11 5 19 2.46 0.83 11 5 20 168.42 9.04 11 5 20 176.51 9.36 11 -5 20 175.43 9.16 11 -5 20 189.85 8.60 11 5 20 188.30 8.51 11 5 20 183.93 8.55 11 5 21 7.21 0.70 11 -5 21 10.30 2.36 11 5 21 3.37 2.25 11 5 21 14.71 2.22 11 5 21 6.25 1.10 11 5 21 5.63 1.06 11 5 21 8.75 0.89 11 -5 21 9.80 1.39 11 -5 22 29.00 1.93 11 5 22 30.00 1.72 11 -5 22 30.67 1.71 11 -5 22 30.28 1.58 11 5 22 28.35 1.57 11 5 22 24.18 2.69 11 5 22 31.04 3.16 11 -5 22 26.82 2.89 11 -5 22 32.17 2.03 11 -5 22 33.24 1.80 11 5 22 30.55 1.81 11 5 22 32.12 1.87 11 -5 23 50.54 2.51 11 5 23 46.25 2.50 11 -5 23 52.62 2.39 11 5 23 46.42 2.37 11 -5 23 44.55 3.61 11 5 23 41.30 3.91 11 5 23 40.13 3.42 11 5 23 49.86 2.59 11 5 23 45.93 2.62 11 -5 23 49.98 2.75 11 -5 24 2.03 0.64 11 5 24 3.71 0.65 11 5 24 3.96 2.21 11 -5 24 2.60 2.31 11 5 24 3.02 1.11 11 -5 24 3.55 1.37 11 5 24 3.45 1.08 11 5 25 9.45 0.85 11 -5 25 10.61 0.85 11 5 25 12.04 2.41 11 -5 25 12.68 2.65 11 -5 25 9.86 1.52 11 5 25 11.87 1.27 11 5 25 10.15 1.01 11 -5 26 2.17 0.67 11 5 26 3.15 0.68 11 5 26 1.98 2.39 11 5 26 3.81 0.88 11 5 26 3.51 1.15 11 -5 26 2.14 1.41 11 5 27 64.91 3.31 11 -5 27 70.94 3.32 11 5 27 72.72 4.89 11 5 27 66.87 3.45 11 -5 27 72.81 3.76 11 5 27 69.40 3.60 11 5 28 59.24 3.00 11 -5 28 61.30 3.00 11 -5 28 65.65 3.44 11 5 28 62.42 3.15 11 5 29 14.28 1.08 11 -5 29 14.76 1.08 11 5 29 14.21 1.23 11 -5 29 17.43 1.83 11 5 30 11.55 1.06 11 -5 30 10.71 1.03 11 5 30 12.53 1.25 11 5 30 10.70 1.28 11 -5 30 13.52 1.85 11 -5 30 12.27 1.64 11 5 31 10.55 0.93 11 -5 31 9.62 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3.61 1.86 -11 -7 33 15.35 1.05 -11 -7 33 13.25 0.95 -11 -7 33 11.97 2.01 -11 -7 32 24.74 1.35 -11 -7 32 20.99 2.25 -11 -7 31 17.84 1.13 -11 -7 31 19.91 2.09 -11 -7 30 22.96 2.00 -11 7 30 23.26 1.70 -11 7 30 24.20 1.94 -11 -7 30 30.36 1.57 -11 7 30 35.27 3.65 -11 7 30 37.26 3.60 -11 -7 30 26.32 2.35 -11 7 29 14.29 1.32 -11 7 29 16.93 1.58 -11 -7 29 15.60 1.70 -11 -7 29 16.56 1.13 -11 7 29 17.13 3.04 -11 7 29 20.59 3.09 -11 -7 29 14.45 2.00 -11 7 28 15.45 1.68 -11 -7 28 18.00 1.80 -11 7 28 16.03 1.46 -11 -7 28 20.89 1.22 -11 7 28 24.07 3.14 -11 7 28 24.55 3.15 -11 -7 28 16.94 2.06 -11 7 27 29.78 2.19 -11 7 27 27.80 1.99 -11 -7 27 32.89 2.28 -11 -7 27 32.12 1.73 -11 7 27 38.96 3.49 -11 7 27 41.13 3.57 -11 -7 27 30.49 2.44 -11 -7 26 18.90 1.83 -11 7 26 14.52 1.65 -11 7 26 14.12 1.45 -11 7 26 24.68 2.90 -11 7 26 28.94 3.02 -11 -7 26 17.32 1.98 -11 7 25 47.95 2.67 -11 -7 25 49.17 2.87 -11 7 25 54.78 2.85 -11 7 25 48.09 3.64 -11 7 25 47.55 3.62 -11 -7 25 43.71 2.93 -11 -7 24 4.30 1.56 -11 7 24 3.79 1.09 -11 -7 24 4.02 1.51 -11 7 24 4.39 2.13 -11 7 24 7.82 2.22 -11 7 24 3.89 1.27 -11 7 23 5.58 1.20 -11 -7 23 6.63 1.66 -11 7 23 4.63 1.38 -11 -7 23 8.33 1.67 -11 7 23 9.78 2.24 -11 7 23 12.27 2.36 -11 -7 22 46.51 3.03 -11 -7 22 52.14 3.00 -11 7 22 48.33 2.76 -11 7 22 49.16 2.86 -11 7 22 54.53 3.55 -11 7 22 59.31 3.65 -11 -7 21 28.05 2.16 -11 7 21 30.14 2.01 -11 -7 21 29.81 2.25 -11 7 21 29.58 1.88 -11 7 21 29.71 2.65 -11 7 21 26.24 2.57 -11 -7 20 4.93 1.49 -11 7 20 3.66 1.09 -11 7 20 2.43 1.19 -11 -7 20 6.63 1.61 -11 7 20 9.99 1.87 -11 7 20 10.87 1.94 -11 -7 19 12.06 1.62 -11 7 19 9.66 1.29 -11 7 19 9.82 1.38 -11 -7 19 8.66 1.70 -11 7 19 27.46 2.18 -11 7 19 13.52 2.79 -11 7 19 28.93 2.28 -11 7 19 10.79 1.10 -11 -7 18 11.14 1.50 -11 7 18 8.84 1.30 -11 7 18 10.64 1.19 -11 -7 18 11.16 1.50 -11 7 18 10.40 1.72 -11 7 18 13.07 1.84 -11 7 18 9.74 2.41 -11 -7 17 21.13 1.85 -11 7 17 24.90 1.81 -11 7 17 24.84 1.71 -11 7 17 25.65 2.15 -11 7 17 23.82 2.18 -11 7 17 26.21 2.94 -11 -7 17 27.75 1.92 -11 -7 16 141.95 6.73 -11 7 16 151.47 6.74 -11 7 16 154.45 6.79 -11 7 16 127.44 6.95 -11 7 16 125.32 6.90 -11 7 16 147.98 7.61 -11 -7 16 138.62 7.34 -11 7 15 25.70 1.70 -11 -7 15 26.36 1.73 -11 7 15 20.96 1.97 -11 -7 15 23.31 2.65 -11 7 15 25.91 2.64 -11 7 15 19.26 1.90 -11 7 14 61.39 3.74 -11 -7 14 60.35 3.67 -11 7 14 51.03 3.02 -11 7 14 53.03 2.98 -11 7 13 157.43 7.70 -11 7 13 156.13 7.74 -11 -7 13 183.29 8.31 -11 7 13 174.87 8.33 -11 7 12 26.35 1.80 -11 7 12 26.02 1.85 -11 -7 12 31.41 2.78 -11 7 11 44.56 2.46 -11 7 11 42.86 2.49 -11 -7 11 50.84 3.30 11 -7 -10 80.67 4.20 -11 7 10 83.84 4.36 -11 -7 10 81.27 4.30 -11 7 10 71.38 3.66 -11 7 10 74.18 3.70 11 -7 -9 14.63 1.80 -11 7 9 9.62 0.95 -11 7 9 14.83 1.82 -11 7 9 11.62 1.00 -11 -7 9 15.52 1.92 11 -7 -8 9.93 1.75 -11 -7 8 12.30 1.85 -11 7 8 9.51 1.68 -11 -7 7 80.05 4.29 -11 7 7 78.06 4.35 11 -7 -7 80.19 4.20 -11 7 6 9.60 1.59 -11 -7 6 12.44 1.67 11 -7 -6 9.98 1.43 11 -7 -5 3.22 1.37 -11 -7 5 4.50 1.59 -11 7 5 2.83 1.47 11 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79.59 3.73 11 7 15 70.87 4.56 11 7 15 79.79 3.84 11 7 16 1.29 0.60 11 7 16 1.77 0.83 11 7 17 20.44 1.22 11 7 17 22.04 2.41 11 7 17 20.49 1.42 11 7 17 19.78 1.33 11 7 18 2.87 0.70 11 7 18 2.49 1.88 11 7 18 1.77 0.95 11 7 18 3.27 0.86 11 7 19 1.43 0.71 11 -7 19 1.82 1.34 11 7 19 0.74 0.97 11 7 19 1.98 1.93 11 7 19 2.04 0.87 11 7 19 1.33 0.99 11 7 20 61.36 2.88 11 7 20 60.02 3.05 11 -7 20 57.31 3.18 11 7 20 56.12 4.18 11 7 20 56.13 2.95 11 7 20 59.87 3.06 11 7 20 53.08 2.85 11 7 21 10.84 1.18 11 7 21 9.77 0.93 11 -7 21 7.30 1.39 11 7 21 8.98 2.44 11 7 21 7.61 1.22 11 7 21 7.40 1.08 11 -7 22 3.02 1.23 11 7 22 1.63 0.98 11 7 22 2.86 0.80 11 7 22 4.16 2.38 11 -7 22 3.81 1.42 11 7 22 2.92 1.12 11 7 22 2.62 0.98 11 7 23 45.65 2.50 11 7 23 46.53 2.38 11 -7 23 43.91 2.56 11 7 23 42.99 4.02 11 7 23 41.10 2.34 11 7 23 47.15 2.49 11 -7 23 48.24 2.76 11 7 23 47.16 2.62 11 -7 24 3.18 1.19 11 7 24 4.12 0.88 11 7 24 4.61 2.77 11 7 24 4.53 1.27 11 -7 24 1.37 1.53 11 7 24 3.36 1.11 11 7 24 3.21 0.84 11 7 25 34.69 1.90 11 7 25 32.98 3.99 11 7 25 34.14 2.21 11 7 25 29.64 1.85 11 -7 25 30.29 2.34 11 7 25 31.80 2.05 11 7 26 7.08 1.05 11 -7 26 8.42 1.72 11 7 26 6.12 1.01 11 7 26 8.98 1.30 11 -7 27 15.48 0.98 11 7 27 16.33 1.30 11 7 27 12.74 1.23 11 -7 27 16.51 1.90 11 7 27 14.89 1.50 11 -7 27 12.76 1.64 11 -7 28 7.05 0.73 11 7 28 7.82 1.06 11 -7 28 9.51 1.53 11 -7 28 8.11 1.75 11 -7 29 8.74 0.79 11 -7 29 12.85 1.84 11 7 29 8.58 1.12 11 -7 29 12.86 1.56 11 -7 30 5.47 0.76 11 7 30 6.67 0.78 11 -7 30 10.17 1.87 11 7 30 4.97 1.09 11 -7 30 8.65 1.57 11 -7 31 65.89 3.22 11 7 31 59.63 3.22 -11 -7 -31 75.36 8.22 11 -7 31 80.10 3.65 11 7 31 72.85 3.46 11 -7 31 81.89 3.87 11 7 32 13.78 1.02 11 -7 32 15.69 1.00 -11 -7 -32 12.46 6.40 11 7 32 15.02 1.34 11 -7 32 19.64 1.67 11 -7 32 17.66 1.95 11 7 33 1.12 0.61 11 -7 33 0.27 0.55 11 -7 33 -0.96 1.70 11 7 33 -0.55 0.94 11 -7 33 0.48 1.33 11 7 34 33.27 2.07 11 -7 34 39.46 2.05 11 7 34 51.32 2.37 11 -7 34 56.01 2.83 11 -7 34 49.20 2.56 11 7 34 43.86 2.35 11 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36 8.20 1.41 -11 11 36 5.76 1.12 -11 -11 36 8.25 1.25 -11 11 35 1.29 0.83 -11 -11 35 1.41 1.41 -11 11 35 2.09 1.09 -11 11 34 4.47 0.96 -11 11 34 3.54 1.20 -11 -11 34 4.63 1.53 -11 11 33 0.93 0.95 -11 -11 33 4.14 1.64 -11 11 33 0.40 1.27 -11 11 32 4.85 1.03 -11 -11 32 7.07 1.80 -11 11 31 8.46 1.14 -11 11 31 6.48 1.05 -11 -11 31 10.44 1.92 -11 11 30 1.18 1.01 -11 11 30 3.12 1.10 -11 -11 30 1.19 1.29 -11 11 29 60.94 3.29 -11 -11 29 70.33 3.49 -11 -11 29 61.04 3.82 -11 11 28 6.89 1.14 -11 -11 28 5.13 1.53 -11 -11 28 4.43 2.05 -11 -11 27 4.14 1.55 -11 11 27 1.12 0.98 -11 -11 27 2.05 2.05 -11 11 26 36.29 2.17 -11 -11 26 41.22 2.59 -11 -11 26 37.07 2.93 -11 -11 25 1.59 1.66 -11 11 25 2.09 1.01 -11 -11 25 3.08 2.18 -11 11 24 6.49 1.51 -11 -11 24 7.85 1.78 -11 11 24 5.26 1.04 -11 -11 24 8.35 2.20 -11 -11 23 5.56 1.82 -11 11 23 2.69 0.95 -11 11 23 3.44 1.40 -11 -11 23 3.78 2.13 -11 -11 22 19.13 2.17 -11 11 22 14.56 1.32 -11 11 22 15.92 1.78 -11 11 22 21.57 4.49 -11 -11 22 18.80 2.45 -11 11 21 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21 1.15 2.14 -13 11 20 21.67 1.96 -13 -11 20 21.69 2.33 -13 11 20 25.75 4.38 -13 -11 20 22.22 2.48 -13 11 19 227.36 10.40 -13 -11 19 216.72 10.43 -13 11 19 219.15 12.58 -13 -11 19 208.13 10.49 -13 -11 18 178.10 8.68 -13 11 18 184.38 8.65 -13 11 18 171.85 10.70 -13 -11 18 173.49 8.74 -13 -11 17 90.99 4.82 -13 11 17 93.60 4.79 -13 11 17 102.21 6.90 -13 -11 17 86.54 4.92 -13 -11 16 2.54 1.63 -13 11 16 5.02 3.14 -13 -11 16 0.10 1.82 -13 -11 15 9.80 1.62 -13 11 15 5.96 3.01 -13 -11 15 10.49 1.77 -13 -11 14 60.05 3.25 -13 -11 14 57.65 4.31 -13 11 14 60.50 4.90 -13 -11 14 53.68 3.30 -13 11 13 0.38 1.38 -13 -11 13 3.08 1.45 -13 11 13 3.98 2.74 -13 -11 13 0.18 2.63 -13 -11 13 1.72 1.55 13 11 -12 40.31 2.35 -13 11 12 43.95 2.55 -13 -11 12 39.41 2.48 -13 11 12 37.92 3.94 -13 -11 12 31.45 3.63 13 11 -11 2.34 1.07 -13 11 11 3.43 1.31 -13 -11 11 1.70 1.31 -13 -11 11 2.62 2.54 -13 11 11 1.40 2.65 -13 -11 10 55.62 3.24 -13 11 10 64.48 3.35 13 11 -10 59.95 3.18 -13 -11 10 58.55 4.65 -13 11 10 64.74 4.75 13 11 -9 25.13 1.65 -13 -11 9 23.83 1.80 -13 11 9 22.08 1.82 -13 -11 9 22.11 3.10 -13 11 9 19.44 3.04 13 11 -8 193.38 9.12 -13 11 8 196.70 9.20 -13 11 8 203.77 10.50 -13 -11 8 183.75 10.13 13 -11 -7 8.40 1.25 13 11 -7 12.11 1.26 -13 11 7 11.19 1.42 -13 -11 7 10.06 2.68 -13 11 7 13.55 2.79 -13 11 6 79.13 3.93 13 -11 -6 72.40 3.78 13 11 -6 79.78 3.85 -13 11 6 69.99 5.06 -13 -11 6 74.67 4.92 13 -11 -5 98.43 4.99 -13 11 5 100.75 5.10 13 11 -5 107.77 5.07 -13 -11 5 112.63 6.14 -13 11 5 112.93 6.41 13 11 -4 7.00 1.17 -13 11 4 3.25 1.20 13 -11 -4 2.71 1.08 -13 -11 4 1.11 2.42 -13 11 4 5.22 2.44 -13 11 3 1.05 1.03 13 11 -3 1.36 1.03 13 -11 -3 0.75 0.99 -13 -11 3 1.97 2.30 -13 11 3 3.78 2.28 13 -11 -3 1.55 1.10 13 -11 -2 53.50 2.89 13 11 -2 56.84 2.95 -13 11 2 54.90 2.96 13 11 -2 61.91 4.62 -13 -11 2 58.93 4.04 -13 11 2 64.82 4.27 13 -11 -2 52.35 2.92 13 -11 -1 14.55 1.35 -13 11 1 14.45 1.35 13 11 -1 16.00 1.38 13 11 -1 10.12 2.89 -13 -11 1 14.20 2.64 -13 11 1 13.03 2.59 13 -11 -1 13.94 1.43 13 11 0 64.81 3.35 -13 11 0 64.74 3.32 13 -11 0 63.81 3.29 -13 11 0 69.04 4.57 -13 -11 0 67.19 4.42 13 -11 0 57.46 3.33 -13 11 -1 410.82 18.44 13 11 1 388.20 18.45 13 -11 1 402.41 18.39 -13 -11 -1 403.45 19.24 13 11 1 430.12 19.90 -13 11 -1 427.67 19.55 13 -11 1 396.08 18.41 13 11 2 11.24 1.35 -13 11 -2 10.48 1.27 13 -11 2 8.51 1.34 13 -11 2 9.80 1.43 -13 -11 -2 7.90 2.60 -13 11 -2 10.31 2.55 13 11 2 12.30 3.08 13 -11 2 12.53 1.50 13 11 3 6.10 1.19 -13 11 -3 6.40 1.07 13 -11 3 7.18 1.25 13 -11 3 6.63 1.17 -13 -11 -3 6.96 2.41 13 11 3 8.93 2.76 -13 11 -3 6.65 2.37 13 -11 3 8.32 1.32 13 -11 4 56.45 2.93 13 11 4 53.13 2.98 13 -11 4 54.50 2.95 -13 11 -4 57.57 2.90 -13 -11 -4 49.95 3.94 13 11 4 62.29 4.59 -13 11 -4 54.25 4.09 13 -11 4 53.94 3.01 13 11 5 29.04 1.94 13 -11 5 32.09 1.90 13 -11 5 29.26 1.92 -13 -11 -5 23.98 3.04 13 11 5 28.24 3.49 -13 11 -5 29.28 3.02 13 -11 5 28.52 1.99 13 -11 6 8.30 1.32 13 11 6 9.21 1.30 13 -11 6 9.07 1.25 -13 11 -6 9.76 2.41 -13 -11 -6 11.60 2.52 13 11 6 12.85 2.84 13 -11 6 11.38 1.43 13 -11 7 172.39 7.94 13 -11 7 164.79 7.94 13 11 7 162.08 8.01 -13 -11 -7 162.01 8.93 13 11 7 181.98 9.56 13 -11 7 172.38 7.99 13 -11 8 5.96 1.28 13 -11 8 5.40 1.39 -13 -11 -8 3.24 2.66 13 -11 8 7.74 1.52 13 -11 9 1.79 1.17 13 -11 9 1.73 1.31 13 11 9 0.19 0.70 -13 -11 -9 -0.45 2.60 13 -11 9 5.56 1.41 13 -11 10 106.26 5.33 13 -11 10 113.59 5.29 13 11 10 106.62 5.08 -13 -11 -10 95.14 6.37 13 -11 10 108.81 5.36 13 11 10 108.95 5.24 13 -11 11 4.35 1.45 13 11 11 5.80 0.82 13 11 11 3.68 1.28 13 -11 11 2.61 1.24 -13 -11 -11 5.02 2.73 13 -11 11 5.88 1.50 13 11 11 5.09 1.16 13 11 12 1.32 1.19 13 11 12 0.51 0.70 13 -11 12 1.87 1.45 -13 -11 -12 0.50 2.61 13 11 12 3.10 2.48 13 11 12 0.71 1.07 13 -11 12 0.96 1.41 13 11 13 11.57 0.99 13 11 13 10.57 1.43 13 -11 13 12.49 1.68 -13 -11 -13 11.16 2.86 13 11 13 11.26 2.75 13 -11 13 14.35 1.63 13 11 13 13.76 1.36 13 11 14 20.11 1.77 13 -11 14 21.13 2.03 13 11 14 20.52 1.32 -13 -11 -14 16.10 3.28 13 11 14 18.17 3.10 13 -11 14 23.56 1.96 13 11 14 19.84 1.65 13 -11 15 160.56 8.02 13 11 15 164.14 7.65 13 11 15 166.99 7.91 -13 -11 -15 150.63 9.20 13 11 15 158.54 9.29 13 11 15 165.32 7.73 13 -11 15 176.49 7.95 13 11 15 159.14 7.84 13 11 16 94.25 4.94 13 -11 16 96.18 5.06 13 11 16 94.40 4.64 13 11 16 98.47 6.49 -13 -11 -16 85.38 6.37 13 11 16 100.21 4.90 13 11 16 98.71 4.74 13 -11 16 104.49 5.02 13 -11 17 1.21 1.59 13 11 17 2.97 0.85 13 11 17 0.97 1.35 -13 -11 -17 5.75 3.26 13 11 17 2.10 2.75 13 -11 17 3.57 1.68 13 11 17 2.12 1.13 13 11 17 2.45 1.35 13 11 18 12.90 1.16 13 11 18 14.26 1.61 13 -11 18 12.64 1.72 13 11 18 16.02 3.22 -13 -11 -18 19.92 3.67 13 -11 18 16.89 1.90 13 11 18 14.31 1.37 13 11 18 14.25 1.64 13 -11 19 27.25 2.06 13 11 19 28.85 2.08 13 11 19 27.84 1.67 -13 -11 -19 24.15 4.20 13 11 19 21.61 3.67 13 -11 19 29.62 2.33 13 11 19 26.30 1.83 13 11 19 25.74 2.08 13 11 20 2.68 0.95 13 11 20 2.68 1.41 -13 -11 -20 1.64 3.79 13 11 20 1.85 3.02 13 -11 20 1.23 1.82 13 11 20 -1.55 1.26 13 11 21 47.27 2.54 13 11 21 45.98 2.82 -13 -11 -21 38.86 5.35 13 11 21 46.65 4.84 13 -11 21 51.84 3.12 13 11 21 46.38 2.70 13 11 22 19.51 1.73 13 11 22 18.99 1.41 13 11 22 18.59 3.75 13 11 22 20.53 1.65 13 11 23 0.64 0.91 13 11 23 -0.37 1.20 13 11 23 0.38 1.20 13 11 24 -0.42 0.95 13 11 24 1.89 1.22 13 11 24 0.31 1.21 13 11 25 12.26 1.23 13 11 25 10.56 1.41 13 11 25 11.46 1.49 13 11 26 1.96 0.98 13 11 26 0.44 1.08 13 11 26 -0.12 1.28 13 11 27 79.74 3.83 13 -11 27 83.27 4.12 13 11 28 4.38 1.07 13 -11 28 2.69 1.60 13 11 29 16.03 1.41 13 -11 29 18.31 1.84 13 11 30 3.43 1.04 13 -11 30 0.88 1.44 13 11 31 1.64 0.98 13 -11 31 3.71 1.37 13 11 32 -0.35 0.94 13 -11 32 -0.11 1.25 13 11 33 4.46 0.97 13 -11 33 4.66 1.23 13 11 34 2.41 0.79 13 11 34 1.31 0.89 13 -11 34 1.84 1.12 13 11 35 2.45 0.76 13 11 35 1.04 0.88 13 -11 35 2.13 1.08 13 11 35 1.19 1.23 13 11 36 5.58 0.78 13 -11 36 6.03 1.03 13 11 36 5.43 1.15 13 11 37 7.06 0.74 13 -11 37 5.98 0.93 13 11 37 5.77 1.08 -13 13 34 19.13 1.10 -13 -13 34 14.69 1.34 -13 13 33 0.99 0.66 -13 -13 33 -1.87 1.08 -13 13 32 9.46 0.90 -13 -13 32 7.05 1.26 -13 13 31 8.00 0.94 -13 13 31 5.83 1.07 -13 -13 31 7.00 1.38 -13 13 30 12.66 1.21 -13 13 30 15.66 1.19 -13 13 30 11.96 1.30 -13 -13 30 13.56 1.60 -13 -13 29 3.59 1.17 -13 13 29 2.88 1.03 -13 13 29 2.45 0.97 -13 -13 29 2.44 1.40 -13 -13 28 7.68 1.36 -13 13 28 6.87 1.22 -13 13 28 8.41 1.09 -13 -13 28 6.64 1.56 -13 13 27 -0.05 1.20 -13 -13 27 -0.48 1.31 -13 13 27 -0.61 0.96 -13 -13 27 -0.43 1.53 -13 -13 26 14.86 1.70 -13 13 26 13.06 1.63 -13 13 26 11.17 1.25 -13 -13 26 13.45 1.78 -13 13 25 16.76 1.43 -13 -13 25 20.74 1.92 -13 13 25 22.86 1.86 -13 -13 25 15.45 1.96 -13 -13 24 2.07 1.56 -13 13 24 0.73 0.98 -13 -13 23 16.01 1.91 -13 -13 23 13.70 1.83 -13 -13 22 2.09 1.86 -13 -13 22 0.06 1.72 -13 -13 21 11.94 2.02 -13 -13 21 8.54 1.86 -13 -13 20 24.07 2.38 -13 -13 20 21.18 2.18 -13 -13 19 39.48 2.99 -13 -13 19 34.95 2.70 -13 -13 18 70.48 3.88 -13 -13 18 58.80 3.68 -13 -13 17 5.83 1.94 -13 -13 17 4.99 1.73 -13 -13 16 3.71 1.78 -13 13 16 -0.20 3.73 -13 -13 16 1.79 1.65 -13 13 15 6.70 1.62 -13 -13 15 6.95 1.82 13 13 -15 9.61 4.33 -13 13 15 7.67 3.78 -13 -13 15 8.70 1.73 -13 13 14 22.36 2.06 -13 -13 14 21.12 2.18 -13 13 14 25.31 4.30 13 13 -14 18.71 4.64 -13 -13 14 23.52 2.10 -13 13 13 4.64 1.55 -13 -13 13 4.58 1.71 -13 13 13 2.19 3.46 -13 -13 13 6.82 1.64 13 13 -12 52.11 2.98 -13 13 12 52.24 3.11 -13 -13 12 51.84 3.12 -13 13 12 53.37 5.24 13 13 -12 46.86 5.65 -13 -13 12 50.59 3.05 13 13 -11 25.09 2.03 -13 13 11 28.93 2.20 -13 -13 11 28.83 2.24 13 13 -11 35.21 4.80 -13 13 11 29.88 4.22 -13 -13 11 26.31 2.10 -13 -13 10 15.07 1.78 13 13 -10 15.25 1.59 -13 13 10 14.89 1.69 -13 13 10 15.36 3.63 13 13 -10 9.12 3.87 -13 -13 10 11.92 1.62 -13 13 9 6.70 1.50 13 13 -9 10.03 1.43 -13 -13 9 6.24 1.61 -13 13 9 4.41 3.17 -13 -13 9 7.67 1.43 13 13 -8 83.70 4.24 -13 13 8 82.43 4.29 -13 -13 8 79.01 4.26 -13 13 8 71.62 6.10 13 13 -8 78.12 6.61 13 13 -7 0.86 1.32 -13 -13 7 0.82 1.53 13 13 -7 1.29 3.44 -13 13 7 1.26 3.30 13 13 -6 7.84 1.41 -13 -13 6 6.18 1.55 -13 13 6 9.28 3.27 13 13 -6 7.40 3.62 13 13 -5 87.36 4.34 -13 -13 5 82.57 4.34 -13 -13 5 71.61 5.73 13 13 -5 82.73 6.49 -13 13 5 81.88 6.17 13 -13 -4 6.67 1.36 13 13 -4 7.52 1.49 -13 -13 4 5.26 3.22 -13 13 4 6.17 3.28 13 13 -4 5.95 3.68 13 -13 -3 -0.34 1.26 13 13 -3 0.35 1.29 -13 13 3 -0.74 3.05 -13 -13 3 0.21 2.99 13 13 -3 3.81 3.24 13 13 -2 44.50 2.55 13 -13 -2 35.52 2.37 -13 -13 2 40.29 4.08 -13 13 2 41.73 4.44 13 13 -2 39.23 4.65 13 13 -1 14.40 1.65 13 -13 -1 14.90 1.54 13 -13 -1 20.98 1.81 -13 -13 1 11.95 3.24 13 13 -1 15.08 3.71 -13 13 1 21.80 3.49 13 -13 -1 12.73 1.64 13 -13 0 11.96 1.50 13 13 0 11.94 1.62 13 -13 0 13.29 1.73 -13 13 0 10.64 3.34 -13 -13 0 11.84 3.31 13 13 0 13.51 3.64 13 -13 0 11.77 1.63 13 13 1 186.57 8.80 13 -13 1 170.51 8.68 13 -13 1 193.55 8.79 -13 -13 -1 171.00 10.00 13 13 1 211.77 11.06 13 -13 1 188.70 8.73 13 -13 2 2.35 1.65 -13 13 -2 2.04 1.35 13 -13 2 -0.19 1.44 13 13 2 4.21 1.49 13 13 2 0.68 3.53 13 -13 2 4.75 1.62 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1.34 0.93 -13 -15 26 2.68 1.21 -13 -15 25 1.11 1.05 -13 15 25 1.27 1.01 -13 -15 25 0.51 1.32 -13 15 24 5.73 1.22 -13 -15 24 7.87 1.23 -13 -15 24 4.35 1.48 -13 15 23 21.56 1.76 -13 -15 23 20.90 1.70 -13 -15 23 18.55 1.87 -13 15 22 6.74 1.40 -13 -15 22 6.73 1.42 -13 -15 22 3.52 1.60 -13 15 21 0.43 1.36 -13 -15 21 -0.24 1.43 -13 -15 21 -1.47 1.62 -13 -15 20 16.76 1.79 -13 -15 20 13.22 1.95 -13 -15 19 3.55 1.66 -13 -15 19 -2.56 1.81 -13 -15 18 110.34 5.19 -13 -15 18 88.74 5.12 -13 -15 17 0.74 1.82 -13 -15 17 0.06 1.81 -13 -15 16 0.62 1.89 -13 15 16 0.81 1.56 -13 -15 16 0.73 1.72 -13 -15 15 12.58 2.08 -13 15 15 12.84 1.81 -13 -15 15 13.26 1.87 -13 -15 14 1.32 1.89 -13 15 14 1.55 1.64 -13 -15 14 4.85 1.71 -13 15 13 0.84 1.62 -13 -15 13 -0.53 1.84 -13 -15 12 119.20 5.69 -13 15 12 102.24 5.67 -13 -15 11 30.02 2.45 -13 15 11 26.70 2.36 -13 -15 10 12.33 1.91 -13 15 10 13.91 1.85 -13 15 9 1.20 1.55 13 -15 -9 0.36 1.56 13 15 -9 0.03 1.45 -13 -15 9 -0.62 1.64 13 15 -8 4.00 1.49 -13 -15 8 3.91 1.69 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34.63 5.61 -23 -1 8 198.80 9.16 23 1 -8 162.18 11.64 23 -1 -8 177.67 11.02 23 -1 -7 650.82 31.41 -23 -1 7 649.57 29.96 23 1 -7 724.70 32.02 -23 -1 6 32.55 2.10 -23 -1 5 2.39 1.14 -23 1 5 2.10 1.43 -23 -1 4 197.85 9.28 -23 1 4 198.64 9.35 23 -1 -4 202.95 9.28 -23 -1 3 26.55 1.62 -23 1 3 25.63 1.86 23 -1 -3 22.18 4.48 23 -1 -3 22.23 1.60 -23 -1 2 2.06 0.95 -23 1 2 1.05 1.09 23 -1 -2 0.74 3.58 23 -1 -2 0.80 0.93 -23 -1 1 395.35 18.28 -23 1 1 389.34 18.23 23 -1 -1 431.92 19.11 23 -1 -1 418.08 18.30 -23 -1 0 55.28 2.78 -23 1 0 59.18 2.67 23 -1 0 46.77 4.01 23 -1 0 46.98 2.75 23 -1 1 23.93 2.92 -23 -1 -1 27.52 1.68 -23 1 -1 26.37 1.50 -23 -1 -2 232.98 10.66 -23 1 -2 235.13 10.55 23 -1 2 210.90 11.02 23 -1 3 15.27 2.09 -23 -1 -3 17.23 1.32 -23 1 -3 16.84 1.05 23 -1 3 11.79 1.82 -23 -1 -4 0.55 0.97 -23 1 -4 0.59 0.61 23 -1 4 0.35 1.58 23 -1 4 0.93 1.38 -23 -1 -5 11.81 1.25 -23 1 -5 12.12 0.87 23 -1 5 10.34 1.41 23 1 5 8.90 4.56 -23 1 -6 1.01 0.59 -23 -1 -6 1.29 1.05 23 1 6 0.21 3.91 23 -1 6 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1171.44 51.14 25 3 -2 1107.12 50.77 25 -3 -2 1103.95 50.78 -25 -3 1 16.98 1.52 25 -3 -1 5.28 2.30 -25 -3 0 166.30 7.59 25 -3 0 149.38 7.83 -25 -3 -1 128.41 6.05 25 -3 1 119.90 6.27 25 -3 2 -4.30 1.91 -25 -3 -2 -0.92 1.25 -25 -3 -3 14.86 1.60 -25 -3 -4 1207.55 54.71 -25 -3 -5 1.07 1.44 25 3 5 4.25 1.25 25 -3 5 2.21 1.31 -25 -3 -6 16.38 1.67 25 3 6 13.67 1.38 25 -3 6 13.12 1.42 -25 -3 -7 13.85 1.77 25 -3 7 14.65 1.38 25 3 7 15.04 1.39 25 -3 7 17.18 1.58 25 3 7 19.67 1.54 -25 -3 -8 9.03 1.63 25 3 8 11.53 1.25 25 -3 8 12.30 1.24 25 3 8 9.26 1.17 25 -3 8 9.18 1.40 25 3 8 8.22 1.35 -25 -3 -9 0.64 1.61 25 -3 9 1.80 1.10 25 3 9 2.68 1.15 25 3 9 1.58 0.98 25 3 9 0.88 1.28 25 -3 9 -0.05 1.33 -25 -3 -10 523.88 23.15 25 3 10 510.14 23.02 25 -3 10 507.38 23.00 25 3 10 504.01 22.97 25 3 10 487.93 22.95 25 -3 10 485.01 22.97 -25 -3 -11 6.51 1.85 25 -3 11 5.19 1.31 25 3 11 4.04 1.14 25 3 11 4.36 1.37 25 3 11 4.40 1.61 25 -3 11 1.71 1.59 -25 -3 -12 6.81 1.91 25 3 12 9.17 1.49 25 -3 12 5.74 1.38 25 3 12 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28.24 2.74 30 -4 -17 17.10 7.34 -30 -4 16 233.59 10.98 30 -4 -16 167.87 13.92 -30 -4 15 14.18 2.31 30 -4 -15 8.25 6.85 -30 -4 14 55.95 3.62 30 -4 -14 48.77 7.49 -30 -4 13 6.85 2.03 30 -4 -13 -2.40 6.23 30 -4 -12 152.70 10.74 -30 -4 12 160.80 8.05 -30 -4 11 76.12 4.16 30 -4 -11 51.01 6.81 30 4 -10 9.00 1.80 30 -4 -10 7.09 1.75 -30 -4 9 262.55 13.68 30 -4 -9 285.58 13.64 -30 -4 8 31.23 2.27 30 -4 -8 26.77 2.11 30 4 -8 27.56 2.13 -30 -4 7 -1.96 1.57 30 4 -7 0.32 1.33 30 -4 -7 -0.34 1.34 -30 -4 6 35.26 2.31 30 -4 -6 36.37 3.80 30 -4 -6 28.60 2.14 30 4 -6 28.95 2.09 -30 -4 5 19.57 1.81 30 -4 -5 15.01 3.07 30 4 -5 17.82 1.62 30 -4 -5 16.69 1.62 -30 -4 4 7.45 1.53 30 -4 -4 7.26 2.72 30 -4 -4 7.23 1.32 30 4 -4 8.21 1.31 -30 -4 3 76.43 4.14 30 -4 -3 76.35 4.90 -30 -4 2 57.81 3.15 30 -4 -2 44.98 3.80 30 -4 -1 6.10 2.33 -30 -4 1 6.48 1.56 -30 -4 0 168.82 8.16 -30 -4 -1 37.48 2.53 -30 -4 -2 58.20 3.37 -30 -4 -3 285.65 13.39 -30 -4 -4 11.13 1.75 30 4 4 4.82 1.63 -30 -4 -5 38.86 2.53 30 -4 5 33.52 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30 -6 5 14.97 1.50 30 6 5 15.00 1.65 30 -6 5 13.96 1.71 -30 -6 -6 322.91 14.46 30 6 6 300.11 14.14 30 -6 6 312.27 14.12 30 -6 6 280.14 14.08 30 6 6 304.51 14.11 30 6 7 2.00 0.58 -30 -6 -7 0.12 2.02 30 6 7 -2.60 1.47 30 -6 7 -2.26 1.37 30 6 7 -2.06 1.72 30 -6 7 -1.44 1.65 30 6 8 2.29 0.54 30 6 8 1.90 0.60 -30 -6 -8 0.48 1.82 30 6 8 1.77 1.31 30 -6 8 2.60 1.21 30 6 8 1.10 1.43 30 -6 8 2.17 0.92 30 -6 8 0.51 1.46 30 6 9 16.98 1.02 30 -6 9 16.44 1.15 30 6 9 15.46 1.30 -30 -6 -9 16.65 2.28 30 -6 9 16.13 1.70 30 6 9 13.67 1.75 30 6 9 17.01 1.96 30 -6 9 15.86 1.28 30 6 10 7.45 0.70 30 -6 10 6.32 0.86 30 6 10 4.77 1.01 -30 -6 -10 4.17 2.05 30 6 10 8.29 1.58 30 -6 10 7.04 1.46 30 6 10 4.34 1.54 30 6 10 7.86 0.85 30 -6 10 7.31 1.05 30 6 11 9.74 0.83 30 -6 11 9.75 0.97 30 6 11 11.18 1.16 -30 -6 -11 13.24 2.34 30 6 11 11.33 1.79 30 6 11 9.51 1.70 30 -6 11 9.98 1.59 30 6 11 10.90 0.96 30 -6 11 9.69 1.14 30 6 12 43.94 2.11 30 -6 12 40.25 2.18 30 6 12 38.46 2.31 -30 -6 -12 44.16 3.41 30 6 12 40.80 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-1.63 0.92 90 -2 -2 0.88 0.97 90 2 -2 0.38 0.90 90 2 -2 0.26 0.87 90 -2 -2 -0.25 0.86 90 -2 -1 0.49 0.96 90 2 -1 1.86 0.90 90 2 -1 -0.07 0.87 90 -2 -1 1.12 0.85 90 -2 0 -1.03 0.95 90 2 0 1.22 0.88 90 2 0 0.05 0.86 90 -2 0 0.78 0.82 90 -2 1 -1.24 0.93 90 2 1 0.01 0.88 90 2 1 -0.14 0.86 90 -2 1 0.35 0.84 90 -2 2 3.20 0.94 90 2 2 2.86 0.87 90 2 2 2.37 0.86 90 -2 2 0.97 0.83 90 -2 3 1.21 0.89 90 2 3 1.30 0.83 90 2 3 -0.12 0.83 90 -2 3 0.56 0.80 90 -2 4 -0.58 0.87 90 2 4 -0.25 0.81 90 2 4 -0.54 0.81 90 -2 4 -0.28 0.78 90 2 5 1.17 0.79 90 -2 5 -0.87 0.75 90 2 6 0.70 0.78 90 -2 6 -0.21 0.74 90 -4 -19 0.45 0.71 90 4 -19 -0.30 0.62 -90 -4 19 0.57 0.35 -90 4 19 0.10 0.36 -90 4 19 0.32 0.61 90 -4 -18 3.94 0.76 90 4 -18 4.63 0.68 -90 -4 18 1.85 0.39 -90 4 18 2.11 0.40 -90 4 18 1.73 0.60 90 -4 -17 1.82 0.77 90 4 -17 2.12 0.68 90 4 -17 1.40 0.69 -90 -4 17 0.37 0.38 -90 4 17 0.30 0.38 90 -4 -16 1.40 0.78 90 4 -16 1.60 0.69 90 4 -16 1.83 0.71 -90 -4 16 1.16 0.41 -90 4 16 1.01 0.41 90 -4 -15 3.84 0.83 90 4 -15 4.08 0.76 90 -4 -15 4.76 0.86 90 4 -15 4.51 0.76 90 -4 -14 2.71 0.83 90 -4 -14 2.06 0.84 90 4 -14 3.56 0.76 90 -4 -13 1.40 0.82 90 4 -13 0.65 0.74 90 -4 -12 2.09 0.84 90 4 -12 1.88 0.76 90 -4 -11 2.06 0.84 90 4 -11 0.88 0.76 90 -4 -10 1.42 0.85 90 4 -10 0.05 0.76 90 -4 -9 3.86 0.86 90 4 -9 0.42 0.77 90 -4 -8 0.76 0.84 90 4 -8 0.75 0.78 90 4 -8 1.18 0.90 90 -4 -7 0.32 0.83 90 4 -7 1.69 0.79 90 4 -7 0.13 0.91 90 -4 -6 2.08 0.85 90 4 -6 2.28 0.79 90 4 -6 1.90 0.75 90 -4 -6 2.44 0.73 90 4 -6 0.27 0.92 90 4 -6 2.10 0.83 90 -4 -5 2.12 0.84 90 4 -5 1.72 0.79 90 4 -5 1.20 0.75 90 -4 -5 -0.05 0.72 90 4 -5 0.07 0.91 90 4 -5 2.71 0.83 90 -4 -4 1.10 0.81 90 4 -4 0.47 0.76 90 4 -4 1.11 0.74 90 -4 -4 -0.27 0.70 90 4 -4 0.66 0.79 90 -4 -3 0.62 0.79 90 4 -3 0.44 0.75 90 4 -3 1.36 0.73 90 -4 -3 -0.21 0.68 90 4 -3 1.66 0.80 90 -4 -2 -0.57 0.79 90 4 -2 -0.30 0.75 90 4 -2 -0.48 0.73 90 -4 -2 -0.14 0.69 90 4 -2 1.07 0.80 90 -4 -1 1.85 0.78 90 4 -1 1.14 0.74 90 4 -1 0.76 0.74 90 -4 -1 0.21 0.69 90 4 -1 1.26 0.79 90 -4 0 -0.61 0.76 90 4 0 -0.99 0.71 90 4 0 0.60 0.71 90 -4 0 0.51 0.68 90 4 0 -0.21 0.75 90 -4 1 1.72 0.75 90 4 1 1.05 0.70 90 -4 1 0.29 0.67 90 4 1 -0.28 0.75 90 4 2 0.60 0.69 90 -4 2 0.53 0.65 90 4 2 1.69 0.74 91 -1 -22 3.36 0.76 -91 1 22 1.01 0.39 91 -1 -21 0.24 0.77 -91 1 21 0.93 0.40 91 -1 -20 6.33 0.86 -91 1 20 2.14 0.44 91 -1 -19 1.48 0.83 -91 1 19 0.96 0.43 91 -1 -18 2.44 0.86 91 -1 -17 1.01 0.87 91 -1 -16 1.64 0.89 91 -1 -15 0.77 0.89 91 -1 -14 1.25 0.92 91 -1 -13 2.21 0.95 91 -1 -12 0.35 0.93 91 -1 -11 1.68 0.95 91 -1 -10 0.76 0.96 91 -1 -10 1.03 0.98 91 -1 -9 1.34 0.96 91 -1 -9 0.68 0.99 91 -1 -8 0.62 0.98 91 -1 -7 -0.21 0.99 91 -1 -6 1.41 1.00 91 -1 -5 0.74 1.01 91 -1 -4 -0.13 0.99 91 -1 -3 0.69 1.00 91 1 -3 1.58 0.90 91 -1 -2 0.14 0.99 91 1 -2 0.67 0.90 91 -1 -1 0.27 0.99 91 1 -1 0.18 0.89 91 -1 0 2.24 0.99 91 1 0 2.23 0.94 91 -1 1 0.69 0.96 91 1 1 1.74 0.91 91 -1 2 0.99 0.94 91 1 2 -0.22 0.87 91 -1 3 -0.31 0.89 91 1 3 0.25 0.84 91 -1 4 0.81 0.86 91 1 4 0.69 0.83 91 1 5 0.29 0.80 91 3 -20 0.07 0.65 -91 -3 20 -0.01 0.36 -91 3 20 0.46 0.37 91 -3 -19 0.30 0.75 91 3 -19 -1.02 0.69 -91 -3 19 0.27 0.37 -91 3 19 0.10 0.38 91 -3 -18 2.51 0.78 91 3 -18 1.24 0.70 -91 -3 18 0.64 0.38 -91 3 18 0.93 0.40 91 -3 -17 4.20 0.82 91 3 -17 2.90 0.74 -91 -3 17 0.14 0.40 -91 3 17 0.38 0.42 91 -3 -16 1.32 0.83 91 3 -16 1.14 0.76 91 -3 -15 0.08 0.81 91 3 -15 0.39 0.75 91 -3 -14 1.09 0.82 91 3 -14 1.70 0.76 91 3 -14 0.57 0.77 91 -3 -13 0.38 0.83 91 3 -13 0.74 0.76 91 -3 -13 0.70 0.86 91 3 -13 0.25 0.78 91 -3 -12 -0.22 0.84 91 -3 -12 1.55 0.87 91 3 -12 1.58 0.79 91 -3 -11 0.97 0.87 91 3 -11 1.21 0.81 91 -3 -10 2.65 0.89 91 3 -10 2.35 0.83 91 -3 -9 0.94 0.87 91 3 -9 -0.10 0.82 91 -3 -8 -0.65 0.87 91 3 -8 1.89 0.81 91 -3 -7 -0.35 0.87 91 3 -7 1.22 0.80 91 -3 -6 -0.29 0.87 91 3 -6 1.27 0.81 91 -3 -5 1.27 0.87 91 3 -5 -0.13 0.80 91 3 -5 0.19 0.76 91 -3 -5 -0.44 0.74 91 -3 -4 1.20 0.86 91 3 -4 0.67 0.81 91 3 -4 -0.03 0.77 91 -3 -4 -0.45 0.73 91 -3 -3 0.34 0.85 91 3 -3 0.98 0.80 91 3 -3 0.53 0.77 91 -3 -3 1.21 0.73 91 -3 -2 1.58 0.84 91 3 -2 0.25 0.79 91 3 -2 0.57 0.77 91 -3 -2 0.74 0.73 91 -3 -1 0.67 0.84 91 3 -1 0.93 0.78 91 3 -1 1.65 0.78 91 -3 -1 -0.75 0.75 91 -3 0 0.98 0.83 91 3 0 -0.23 0.78 91 3 0 0.17 0.77 91 -3 0 1.24 0.75 91 -3 1 -0.50 0.80 91 3 1 -0.76 0.76 91 3 1 1.12 0.75 91 -3 1 0.56 0.73 91 -3 2 1.26 0.79 91 3 2 0.48 0.74 91 -3 2 -1.43 0.71 91 3 3 1.38 0.72 91 -3 3 0.51 0.69 91 -5 -12 -0.67 0.67 -91 5 12 0.28 0.32 -91 5 12 0.18 0.55 91 -5 -11 0.28 0.67 -91 5 11 -0.20 0.52 91 5 -11 -0.01 0.52 91 5 -11 1.31 0.79 91 -5 -10 1.36 0.69 91 5 -10 0.34 0.54 91 5 -10 -0.47 0.81 91 -5 -9 1.06 0.69 91 5 -9 0.48 0.56 91 5 -9 0.04 0.81 91 -5 -8 1.03 0.68 91 5 -8 0.64 0.56 91 5 -8 0.01 0.81 91 -5 -7 0.55 0.68 91 5 -7 0.73 0.56 91 5 -7 0.18 0.80 91 5 -7 -0.74 0.72 91 -5 -6 0.28 0.66 91 5 -6 -0.48 0.56 91 5 -6 1.38 0.80 91 5 -6 0.07 0.71 91 -5 -5 0.90 0.66 91 5 -5 0.53 0.80 91 5 -5 1.04 0.70 92 0 -20 2.31 0.77 -92 0 20 0.40 0.38 92 0 -19 0.32 0.79 -92 0 19 -0.53 0.40 92 0 -18 1.56 0.81 92 0 -17 2.77 0.84 92 0 -16 1.48 0.85 92 0 -15 0.43 0.86 92 0 -14 1.82 0.88 92 0 -13 1.93 0.91 92 0 -12 2.03 0.91 92 0 -11 0.83 0.91 92 0 -10 0.70 0.90 92 0 -3 -1.06 0.90 92 0 -2 1.09 0.90 92 0 -1 -0.36 0.89 92 0 0 0.25 0.87 92 0 1 0.92 0.88 92 0 2 0.67 0.84 92 0 3 1.24 0.84 92 -2 -19 1.49 0.77 92 2 -19 1.65 0.71 -92 -2 19 1.07 0.38 -92 2 19 0.36 0.39 92 -2 -18 1.69 0.79 92 2 -18 2.42 0.73 -92 -2 18 0.32 0.38 -92 2 18 1.27 0.41 92 -2 -17 1.20 0.81 92 2 -17 1.51 0.76 92 -2 -16 4.47 0.85 92 2 -16 2.80 0.81 92 -2 -15 1.28 0.83 92 2 -15 -0.43 0.77 92 -2 -14 1.54 0.84 92 2 -14 1.13 0.78 92 -2 -13 0.59 0.83 92 2 -13 -0.79 0.79 92 -2 -13 0.11 0.86 92 2 -13 -1.79 0.82 92 -2 -12 0.25 0.85 92 2 -12 0.15 0.79 92 -2 -12 -0.35 0.86 92 2 -12 0.35 0.81 92 -2 -11 0.42 0.88 92 2 -11 0.84 0.83 92 -2 -10 -0.61 0.89 92 2 -10 0.10 0.83 92 -2 -9 -0.51 0.89 92 2 -9 0.42 0.83 92 -2 -8 1.20 0.90 92 2 -8 0.64 0.85 92 -2 -7 0.59 0.90 92 2 -7 0.37 0.85 92 -2 -6 0.09 0.90 92 2 -6 -0.05 0.84 92 -2 -5 -0.66 0.91 92 2 -5 0.17 0.85 92 -2 -4 1.83 0.91 92 2 -4 1.10 0.85 92 2 -4 1.24 0.83 92 -2 -4 0.13 0.79 92 -2 -3 1.47 0.92 92 2 -3 0.61 0.85 92 2 -3 0.34 0.81 92 -2 -3 0.37 0.78 92 -2 -2 2.33 0.90 92 2 -2 1.57 0.83 92 2 -2 -0.26 0.81 92 -2 -2 0.53 0.77 92 -2 -1 0.13 0.87 92 2 -1 0.83 0.82 92 2 -1 -0.11 0.79 92 -2 -1 0.08 0.77 92 -2 0 0.95 0.86 92 2 0 1.18 0.80 92 2 0 -0.65 0.80 92 -2 0 0.74 0.77 92 -2 1 -0.45 0.84 92 2 1 0.70 0.77 92 2 1 0.23 0.78 92 -2 1 0.40 0.74 92 -2 2 -0.29 0.83 92 2 2 0.85 0.77 92 2 2 0.75 0.77 92 -2 2 1.08 0.75 92 -4 -14 0.28 0.70 92 -4 -13 -0.01 0.71 92 4 -13 0.53 0.62 92 -4 -12 0.35 0.72 92 4 -12 -0.11 0.64 92 -4 -11 1.10 0.74 92 4 -11 -0.33 0.65 92 4 -11 0.01 0.78 92 -4 -10 1.12 0.74 92 4 -10 -0.23 0.66 92 4 -10 -0.56 0.79 92 -4 -9 0.87 0.75 92 4 -9 -0.53 0.67 -92 4 9 0.26 0.46 92 4 -9 -0.78 0.63 92 -4 -9 0.40 0.61 92 4 -9 -0.45 0.78 92 4 -9 0.04 0.67 92 -4 -8 2.26 0.76 92 4 -8 1.07 0.68 92 4 -8 0.58 0.63 92 -4 -8 0.16 0.62 92 4 -8 1.78 0.69 92 -4 -7 3.14 0.76 92 4 -7 1.81 0.69 92 4 -7 1.83 0.67 92 -4 -7 1.36 0.64 92 4 -7 1.25 0.70 92 -4 -6 0.51 0.75 92 4 -6 1.10 0.68 92 4 -6 -0.11 0.63 92 -4 -6 1.57 0.64 92 4 -6 -0.46 0.68 92 -4 -5 0.66 0.72 92 4 -5 2.40 0.68 92 4 -5 0.65 0.65 92 -4 -5 -0.07 0.63 92 4 -5 0.26 0.67 92 -4 -4 2.62 0.73 92 4 -4 1.48 0.67 92 4 -4 1.08 0.67 92 -4 -4 1.13 0.63 92 4 -4 0.54 0.68 93 -1 -18 1.98 0.76 -93 1 18 0.69 0.39 93 -1 -17 1.55 0.78 93 -1 -16 1.16 0.80 93 -1 -15 1.99 0.83 93 -1 -14 0.89 0.83 93 -1 -13 0.89 0.83 93 -1 -13 0.65 0.87 93 -1 -12 2.13 0.87 93 -1 -12 2.11 0.89 93 -1 -11 1.97 0.89 93 -1 -10 1.19 0.90 93 -1 -9 1.44 0.90 93 -1 -8 1.15 0.90 93 -1 -7 1.96 0.92 93 -1 -6 1.70 0.92 93 -1 -5 -0.02 0.91 93 1 -5 -0.41 0.81 93 -1 -4 0.70 0.91 93 1 -4 -0.44 0.81 93 -1 -3 0.10 0.92 93 1 -3 0.74 0.85 93 -1 -2 -0.66 0.93 93 1 -2 0.21 0.83 93 -1 -1 -0.81 0.89 93 1 -1 -0.20 0.81 93 -1 0 -0.74 0.88 93 1 0 -0.37 0.81 93 -3 -14 -0.27 0.74 93 3 -14 -0.83 0.68 93 -3 -13 0.96 0.75 93 3 -13 0.72 0.68 93 -3 -12 4.29 0.81 93 3 -12 2.89 0.74 93 -3 -11 2.46 0.80 93 3 -11 2.03 0.74 93 -3 -10 2.32 0.80 93 3 -10 1.28 0.73 93 -3 -9 0.92 0.78 93 3 -9 0.31 0.72 93 -3 -8 -0.51 0.77 93 3 -8 0.05 0.71 93 -3 -7 0.97 0.78 93 3 -7 0.65 0.71 93 3 -7 0.43 0.67 93 -3 -7 1.08 0.66 93 -3 -6 0.81 0.78 93 3 -6 1.40 0.72 93 3 -6 0.70 0.69 93 -3 -6 0.32 0.65 93 -3 -5 -0.06 0.78 93 3 -5 0.61 0.72 93 3 -5 0.09 0.69 93 -3 -5 -0.78 0.67 93 -3 -4 -0.83 0.77 93 3 -4 0.46 0.71 93 3 -4 1.22 0.69 93 -3 -4 0.22 0.67 93 -3 -3 0.85 0.76 93 3 -3 0.03 0.71 93 3 -3 0.76 0.70 93 -3 -3 0.22 0.67 94 0 -15 1.05 0.78 94 0 -14 0.95 0.80 94 0 -13 -0.44 0.80 94 0 -5 -0.21 0.80 94 0 -4 1.68 0.84 94 0 -3 1.35 0.84 94 0 -2 0.17 0.83 94 -2 -13 1.61 0.78 94 2 -13 0.94 0.73 94 -2 -12 1.91 0.80 94 2 -12 0.60 0.73 94 -2 -11 1.08 0.80 94 2 -11 -0.09 0.74 94 -2 -10 0.26 0.80 94 2 -10 0.69 0.74 94 -2 -9 1.31 0.82 94 2 -9 0.86 0.75 94 -2 -8 2.22 0.82 94 2 -8 0.79 0.76 94 -2 -7 1.48 0.81 94 2 -7 1.58 0.75 94 2 -7 0.49 0.70 94 -2 -7 1.41 0.68 94 -2 -6 0.22 0.81 94 2 -6 0.60 0.76 94 2 -6 -0.17 0.72 94 -2 -6 0.28 0.69 94 -2 -5 2.11 0.83 94 2 -5 0.94 0.75 94 2 -5 1.12 0.72 94 -2 -5 0.76 0.71 0 0 0 0.00 0.00 TITL 2022NCS7353a_RC1 in C2/c REM C2/c (#15 in standard setting) CELL 1.54184 78.834185 14.968954 41.702762 90.0000 100.1977 90.0000 ZERR 24.00 0.002627 0.000321 0.001229 0.0000 0.0027 0.0000 LATT 7 SYMM -x, y,-z+1/2 SFAC C H N O Zn I UNIT 2016.00 2208.00 288.00 144.00 72.00 144.00 SIZE 0.05 0.13 0.22 TREF HKLF 4 END _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 75044 _olex2_date_sample_data_collection 2023-03-10 _olex2_date_sample_submission 2023-03-10 _olex2_submission_original_sample_id 25_10_48c _olex2_submission_special_instructions 'No special instructions were received' _oxdiff_exptl_absorpt_empirical_details ; Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling - Detector area scaling - B-factor correction ; _oxdiff_exptl_absorpt_empirical_full_max 2.445 _oxdiff_exptl_absorpt_empirical_full_min 0.442 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_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 I306 I 0.58577(7) 0.5024(2) 0.75731(14) 0.0493(13) Uani 0.69(3) 1 d D . P A 1 I309 I 0.45156(6) 0.1147(4) 0.78547(16) 0.076(2) Uani 0.58(4) 1 d D . P B 1 I307 I 0.44140(5) 0.9660(2) 0.65908(10) 0.058(2) Uani 0.66(5) 1 d D U P C 1 I308 I 0.44087(9) 0.9650(5) 0.55287(16) 0.098(3) Uani 0.66(5) 1 d D U P C 1 I310 I 0.39826(9) 0.0332(5) 0.73301(16) 0.069(2) Uani 0.58(4) 1 d D . P B 1 I302 I 0.60223(17) 1.4759(6) 0.91057(19) 0.0467(13) Uani 0.4877 1 d D . P D 1 I403 I 0.6175(2) 0.5993(9) 1.1060(3) 0.145(6) Uani 0.34(2) 1 d D . P E 1 I404 I 0.5631(3) 0.5137(13) 1.0630(4) 0.180(7) Uani 0.34(2) 1 d D . P E 1 I301 I 0.60716(19) 1.3900(7) 1.01327(19) 0.061(2) Uani 0.4877 1 d D . P D 1 I305 I 0.63446(6) 0.6568(4) 0.75469(14) 0.0677(13) Uani 0.69(3) 1 d D . P A 1 I312 I 0.41821(16) 0.0120(5) 0.44725(19) 0.135(4) Uani 0.4564 1 d D . P F 1 I311 I 0.46665(13) 0.1556(9) 0.4357(2) 0.103(3) Uani 0.4564 1 d D . P F 1 I317 I 0.30208(9) -0.3361(11) 0.0949(3) 0.076(3) Uani 0.46(5) 1 d D . P G 1 I318 I 0.25287(11) -0.4780(5) 0.1010(3) 0.078(3) Uani 0.46(5) 1 d D . P G 1 I314 I 0.27002(5) 0.4939(3) 0.24899(10) 0.0511(7) Uani 0.4878 1 d D . P H 1 I313 I 0.27182(8) 0.4209(4) 0.35265(11) 0.0679(12) Uani 0.4878 1 d D . P H 1 I315 I 0.28178(4) -0.39012(18) 0.44278(6) 0.0937(8) Uani 0.6926 1 d D . P I 1 Zn35 Zn 0.42169(15) 0.1466(11) 0.7536(3) 0.0581(7) Uani 0.58(4) 1 d D . P B 1 I316 I 0.22755(5) -0.47611(15) 0.39800(7) 0.1018(9) Uani 0.6926 1 d D . P I 1 Zn33 Zn 0.60311(6) 0.6465(4) 0.76021(12) 0.0443(19) Uani 0.69(3) 1 d D . P A 1 Zn34 Zn 0.45242(7) 0.9080(3) 0.60983(14) 0.050(3) Uani 0.66(5) 1 d D U P C 1 Zn42 Zn 0.5873(2) 0.6270(12) 1.0753(3) 0.117(9) Uani 0.34(2) 1 d D . P E 1 Zn36 Zn 0.43571(14) 0.1522(6) 0.44500(19) 0.069(5) Uani 0.4564 1 d D . P F 1 Zn39 Zn 0.27136(11) -0.3378(7) 0.1039(2) 0.068(6) Uani 0.46(5) 1 d D . P G 1 Zn31 Zn 0.6155(2) 1.3736(6) 0.9575(3) 0.047(4) Uani 0.4877 1 d D . P D 1 Zn37 Zn 0.28224(9) 0.3999(5) 0.2990(2) 0.0452(16) Uani 0.4878 1 d D . P H 1 Zn38 Zn 0.25136(7) -0.3634(2) 0.41289(10) 0.0657(10) Uani 0.6926 1 d D . P I 1 N310 N 0.5397(2) 1.0376(8) 0.6266(3) 0.053(4) Uani 1 1 d . . . . . N316 N 0.43630(19) 0.3121(7) 0.6031(3) 0.044(3) Uani 1 1 d . . . . . N314 N 0.44372(18) 0.4441(7) 0.5786(3) 0.041(3) Uani 1 1 d . . . . . N304 N 0.5972(2) 0.7877(8) 0.9191(3) 0.052(4) Uani 1 1 d . . . . . N317 N 0.4263(2) 0.2179(8) 0.7138(3) 0.055(4) Uani 1 1 d D . . . . N308 N 0.5425(2) 0.9037(8) 0.6576(3) 0.054(4) Uani 1 1 d . . . . . N328 N 0.26692(19) -0.1914(9) 0.2636(3) 0.053(3) Uani 1 1 d . . . . . N315 N 0.44204(18) 0.4429(8) 0.6348(3) 0.045(3) Uani 1 1 d . . . . . N319 N 0.4213(2) 0.2350(9) 0.4114(3) 0.057(4) Uani 1 1 d D . . . . N302 N 0.6036(2) 0.9272(9) 0.8967(3) 0.052(3) Uani 1 1 d . . . . . N313 N 0.4504(2) 0.7690(8) 0.6098(3) 0.052(3) Uani 1 1 d D . . . . N323 N 0.4104(2) 0.7561(8) 0.2780(3) 0.049(3) Uani 1 1 d . . . . . N309 N 0.5672(2) 0.9857(9) 0.6515(3) 0.055(4) Uani 1 1 d . . . . . N326 N 0.27548(19) -0.0537(9) 0.2416(4) 0.056(4) Uani 1 1 d . . . . . N321 N 0.39703(19) 0.4770(8) 0.3343(3) 0.050(3) Uani 1 1 d . . . . . N307 N 0.5899(2) 0.7316(8) 0.7254(3) 0.049(3) Uani 1 1 d D . . . . N322 N 0.3694(2) 0.5284(9) 0.3092(3) 0.052(3) Uani 1 1 d . . . . . N305 N 0.5899(2) 0.6861(9) 1.0311(3) 0.067(5) Uani 1 1 d D . . . . N312 N 0.4786(2) 0.9246(8) 0.6174(3) 0.058(4) Uani 1 1 d D . . . . N318 N 0.4361(2) 0.2208(9) 0.4872(3) 0.068(5) Uani 1 1 d D . . . . N306 N 0.6005(2) 0.7108(9) 0.8026(3) 0.054(4) Uani 1 1 d D . . . . C352 C 0.4383(2) 0.3100(9) 0.5461(3) 0.044(4) Uani 1 1 d . . . . . C342 C 0.4445(2) 0.4860(10) 0.6065(3) 0.046(4) Uani 1 1 d . . . . . C334 C 0.5141(2) 0.9502(10) 0.6313(3) 0.048(4) Uani 1 1 d . . . . . O2A O 0.4775(2) 0.5333(10) 0.7070(4) 0.079(5) Uani 0.8582 1 d D U P . . N327 N 0.2718(2) -0.0657(9) 0.2969(3) 0.053(3) Uani 1 1 d . . . . . N336 N 0.1422(2) -0.1078(11) -0.0383(5) 0.074(4) Uani 1 1 d . . . . . C361 C 0.3862(2) 0.5356(10) 0.3161(3) 0.045(4) Uani 1 1 d . . . . . N303 N 0.6032(2) 0.9129(9) 0.9537(3) 0.058(4) Uani 1 1 d . . . . . N333 N 0.2296(2) -0.0256(11) -0.0096(4) 0.073(5) Uani 1 1 d . . . . . O3A O 0.4587(2) 0.5698(10) 0.8069(4) 0.068(4) Uani 0.8582 1 d D U P . . C326 C 0.5331(3) 0.9646(10) 0.6387(3) 0.054(5) Uani 1 1 d . . . . . C303 C 0.6081(2) 1.0574(10) 0.9314(4) 0.049(4) Uani 1 1 d . . . . . C321 C 0.5699(3) 0.8512(11) 0.6838(4) 0.055(4) Uani 1 1 d . . . . . C325 C 0.5561(3) 1.0462(11) 0.6337(3) 0.054(4) Uani 1 1 d . . . . . C324 C 0.5590(2) 0.9172(10) 0.6632(3) 0.044(4) Uani 1 1 d . . . . . C347 C 0.4330(3) 0.2998(11) 0.7163(4) 0.059(5) Uani 1 1 d . . . . . H347 H 0.435499 0.326265 0.737357 0.070 Uiso 1 1 calc R U . . . N301 N 0.6121(2) 1.2393(9) 0.9448(4) 0.066(4) Uani 1 1 d D . . . . N311 N 0.5786(2) 1.2781(9) 0.5998(3) 0.060(4) Uani 1 1 d . . . . . C344 C 0.4397(2) 0.3604(9) 0.5772(3) 0.046(4) Uani 1 1 d . . . . . C343 C 0.4381(2) 0.3581(9) 0.6305(3) 0.040(3) Uani 1 1 d . . . . . O1A O 0.5048(2) 0.7442(10) 0.7999(3) 0.074(4) Uani 0.8582 1 d D U P . . H1A H 0.501109 0.792012 0.806686 0.111 Uiso 0.8582 1 calc R U P . . C345 C 0.4344(2) 0.3084(9) 0.6601(3) 0.042(3) Uani 1 1 d . . . . . N330 N 0.2706(2) -0.2723(10) 0.1473(4) 0.067(4) Uani 1 1 d D . . . . C338 C 0.4507(2) 0.6307(10) 0.6382(3) 0.046(4) Uani 1 1 d . . . . . H338 H 0.451949 0.600107 0.658410 0.055 Uiso 1 1 calc R U . . . C367 C 0.3852(2) 0.6682(11) 0.2795(4) 0.054(4) Uani 1 1 d . . . . . H367 H 0.373348 0.657160 0.271459 0.064 Uiso 1 1 calc R U . . . C363 C 0.3944(2) 0.6152(10) 0.3040(3) 0.046(4) Uani 1 1 d . . . . . N334 N 0.2014(3) 0.0163(11) -0.0325(4) 0.074(5) Uani 1 1 d . . . . . C379 C 0.2681(2) -0.1503(11) 0.2906(4) 0.051(4) Uani 1 1 d . . . . . C364 C 0.4114(2) 0.6395(10) 0.3156(4) 0.048(4) Uani 1 1 d . . . . . H364 H 0.417802 0.606544 0.333101 0.057 Uiso 1 1 calc R U . . . C339 C 0.4470(2) 0.5845(9) 0.6084(3) 0.042(3) Uani 1 1 d . . . . . N320 N 0.3720(2) 0.3977(9) 0.3414(3) 0.057(4) Uani 1 1 d . . . . . C307 C 0.5993(2) 0.8275(10) 0.9472(3) 0.050(4) Uani 1 1 d . . . . . C348 C 0.4246(3) 0.1790(10) 0.6840(4) 0.058(5) Uani 1 1 d . . . . . H348 H 0.420527 0.119287 0.681548 0.069 Uiso 1 1 calc R U . . . C355 C 0.4268(3) 0.2767(12) 0.3876(4) 0.063(5) Uani 1 1 d . . . . . H355 H 0.438372 0.266732 0.384847 0.076 Uiso 1 1 calc R U . . . C7A C 0.4682(3) 0.5474(10) 0.7574(4) 0.059(5) Uani 0.8582 1 d D U P . . N325 N 0.2800(2) 0.2609(11) 0.2874(5) 0.073(5) Uani 1 1 d D . . . . C323 C 0.5728(3) 0.7177(12) 0.7145(3) 0.054(4) Uani 1 1 d . . . . . H323 H 0.567703 0.664694 0.720982 0.065 Uiso 1 1 calc R U . . . C349 C 0.4287(3) 0.2217(10) 0.6575(3) 0.058(5) Uani 1 1 d . . . . . H349 H 0.427479 0.191565 0.637169 0.070 Uiso 1 1 calc R U . . . N329 N 0.2532(3) -0.2930(10) 0.3684(4) 0.092(6) Uani 1 1 d D . . . . C306 C 0.6055(3) 0.9611(11) 0.9269(3) 0.053(4) Uani 1 1 d . . . . . N331 N 0.2573(2) -0.2534(11) 0.0713(4) 0.068(4) Uani 1 1 d D . . . . C340 C 0.4447(3) 0.6324(11) 0.5794(4) 0.061(5) Uani 1 1 d . . . . . H340 H 0.441972 0.602828 0.558976 0.073 Uiso 1 1 calc R U . . . C357 C 0.3997(2) 0.3496(11) 0.3687(4) 0.052(4) Uani 1 1 d . . . . . C308 C 0.6004(3) 0.8413(10) 0.8942(4) 0.060(5) Uani 1 1 d . . . . . C341 C 0.4464(3) 0.7234(10) 0.5811(4) 0.057(5) Uani 1 1 d . . . . . H341 H 0.444813 0.756356 0.561305 0.069 Uiso 1 1 calc R U . . . C356 C 0.4169(3) 0.3338(11) 0.3667(4) 0.056(4) Uani 1 1 d . . . . . H356 H 0.421803 0.363378 0.350425 0.068 Uiso 1 1 calc R U . . . C365 C 0.4191(3) 0.7080(10) 0.3029(4) 0.055(4) Uani 1 1 d . . . . . H365 H 0.430728 0.722605 0.311640 0.066 Uiso 1 1 calc R U . . . C362 C 0.3629(2) 0.4559(11) 0.3226(4) 0.055(4) Uani 1 1 d . . . . . C301 C 0.6142(3) 1.1811(12) 0.9683(4) 0.065(5) Uani 1 1 d . . . . . H301 H 0.617627 1.201771 0.989959 0.078 Uiso 1 1 calc R U . . . C353 C 0.4318(2) 0.2254(10) 0.5433(3) 0.051(4) Uani 1 1 d . . . . . H353 H 0.428445 0.195409 0.561233 0.061 Uiso 1 1 calc R U . . . C354 C 0.4304(3) 0.1850(11) 0.5128(3) 0.057(5) Uani 1 1 d . . . . . H354 H 0.424974 0.128052 0.510032 0.068 Uiso 1 1 calc R U . . . N332 N 0.2061(2) -0.1116(11) 0.0005(4) 0.070(4) Uani 1 1 d . . . . . C313 C 0.5938(3) 0.6843(10) 0.9754(4) 0.057(5) Uani 1 1 d . . . . . H313 H 0.594336 0.651829 0.956014 0.069 Uiso 1 1 calc R U . . . C388 C 0.2713(2) -0.1852(10) 0.2085(4) 0.056(4) Uani 1 1 d . . . . . C375 C 0.2773(2) 0.0792(11) 0.2752(5) 0.059(4) Uani 1 1 d . . . . . C322 C 0.5627(3) 0.7765(11) 0.6947(4) 0.055(4) Uani 1 1 d . . . . . H322 H 0.550693 0.765586 0.688495 0.066 Uiso 1 1 calc R U . . . C378 C 0.2754(2) -0.0179(12) 0.2700(4) 0.058(4) Uani 1 1 d . . . . . C380 C 0.2714(2) -0.1394(11) 0.2391(4) 0.052(4) Uani 1 1 d . . . . . C335 C 0.5043(3) 0.9867(13) 0.6035(4) 0.065(5) Uani 1 1 d . . . . . H335 H 0.509473 1.021509 0.588853 0.078 Uiso 1 1 calc R U . . . C337 C 0.4523(3) 0.7204(10) 0.6369(3) 0.052(4) Uani 1 1 d . . . . . H337 H 0.455163 0.751338 0.657021 0.063 Uiso 1 1 calc R U . . . C336 C 0.4869(3) 0.9715(14) 0.5977(4) 0.071(6) Uani 1 1 d . . . . . H336 H 0.480342 0.995950 0.578471 0.086 Uiso 1 1 calc R U . . . C397 C 0.1964(3) -0.0561(13) -0.0186(5) 0.072(6) Uani 1 1 d . . . . . C351 C 0.4442(3) 0.3493(11) 0.5197(3) 0.068(6) Uani 1 1 d . . . . . H351 H 0.449248 0.407222 0.521668 0.082 Uiso 1 1 calc R U . . . C327 C 0.5649(3) 1.1264(11) 0.6240(4) 0.061(5) Uani 1 1 d . . . . . C316 C 0.5993(2) 0.7951(11) 0.8626(3) 0.053(4) Uani 1 1 d . . . . . C315 C 0.6034(3) 0.8431(11) 0.8360(3) 0.065(6) Uani 1 1 d . . . . . H315 H 0.606156 0.904834 0.837920 0.078 Uiso 1 1 calc R U . . . C370 C 0.3441(3) 0.4448(12) 0.3153(5) 0.067(5) Uani 1 1 d . . . . . C3A C 0.4515(2) 0.6725(10) 0.7269(4) 0.057(5) Uani 0.8582 1 d D U P . . H3A H 0.444253 0.628617 0.715040 0.068 Uiso 0.8582 1 calc R U P . . C346 C 0.4365(2) 0.3484(10) 0.6901(4) 0.053(4) Uani 1 1 d . . . . . H346 H 0.440219 0.408648 0.692817 0.063 Uiso 1 1 calc R U . . . C318 C 0.5962(3) 0.6658(12) 0.8286(4) 0.067(5) Uani 1 1 d . . . . . H318 H 0.592956 0.604735 0.825967 0.080 Uiso 1 1 calc R U . . . C1A C 0.4589(3) 0.8268(10) 0.7377(4) 0.065(5) Uani 0.8582 1 d D U P . . H1AA H 0.456603 0.888516 0.733832 0.078 Uiso 0.8582 1 calc R U P . . C381 C 0.2633(3) -0.2017(10) 0.3180(4) 0.057(4) Uani 1 1 d . . . . . C314 C 0.6033(3) 0.7973(12) 0.8064(3) 0.065(5) Uani 1 1 d . . . . . H314 H 0.605449 0.830752 0.788163 0.078 Uiso 1 1 calc R U . . . N324 N 0.3086(2) 0.4175(11) 0.3019(6) 0.099(8) Uani 1 1 d D . . . . C328 C 0.5819(3) 1.1422(12) 0.6297(4) 0.061(5) Uani 1 1 d . . . . . H328 H 0.589450 1.101499 0.642533 0.074 Uiso 1 1 calc R U . . . C333 C 0.5057(3) 0.8983(14) 0.6515(5) 0.077(6) Uani 1 1 d . . . . . H333 H 0.512063 0.870271 0.670271 0.092 Uiso 1 1 calc R U . . . C309 C 0.5958(3) 0.7764(10) 0.9766(3) 0.056(5) Uani 1 1 d . . . . . C319 C 0.5963(3) 0.8036(12) 0.7144(4) 0.064(5) Uani 1 1 d . . . . . H319 H 0.608304 0.814306 0.721340 0.077 Uiso 1 1 calc R U . . . C393 C 0.2342(3) -0.1487(15) 0.0266(5) 0.076(6) Uani 1 1 d . . . . . C398 C 0.2179(3) 0.0291(12) -0.0279(4) 0.066(5) Uani 1 1 d . . . . . C4A C 0.4654(2) 0.6460(8) 0.7509(4) 0.055(5) Uani 0.8582 1 d D U P . . C332 C 0.4879(3) 0.8881(14) 0.6436(5) 0.074(6) Uani 1 1 d . . . . . H332 H 0.482254 0.853573 0.657588 0.089 Uiso 1 1 calc R U . . . C6A C 0.4730(3) 0.7999(9) 0.7607(4) 0.064(5) Uani 0.8582 1 d D U P . . H6A H 0.480439 0.843958 0.771952 0.077 Uiso 0.8582 1 calc R U P . . C385 C 0.2584(3) -0.2906(12) 0.3144(4) 0.066(5) Uani 1 1 d . . . . . H385 H 0.258398 -0.320914 0.294379 0.079 Uiso 1 1 calc R U . . . C304 C 0.6069(3) 1.1179(11) 0.9066(5) 0.072(6) Uani 1 1 d . . . . . H304 H 0.604380 1.098218 0.884637 0.086 Uiso 1 1 calc R U . . . C399 C 0.1771(3) -0.0754(14) -0.0261(6) 0.074(5) Uani 1 1 d . . . . . N335 N 0.2396(4) 0.2598(14) -0.0650(6) 0.099(7) Uani 1 1 d . . . . . C329 C 0.5884(3) 1.2175(12) 0.6170(4) 0.066(5) Uani 1 1 d . . . . . H329 H 0.600530 1.225970 0.620825 0.079 Uiso 1 1 calc R U . . . C366 C 0.3937(2) 0.7370(12) 0.2671(5) 0.060(4) Uani 1 1 d . . . . . H366 H 0.387528 0.772600 0.250091 0.072 Uiso 1 1 calc R U . . . C5A C 0.4765(2) 0.7102(9) 0.7675(4) 0.059(5) Uani 0.8582 1 d D U P . . C387 C 0.2759(3) -0.1420(13) 0.1810(5) 0.071(5) Uani 1 1 d . . . . . H387 H 0.279585 -0.081493 0.182608 0.085 Uiso 1 1 calc R U . . . C396 C 0.2226(3) -0.0912(13) 0.0041(4) 0.064(5) Uani 1 1 d . . . . . C2A C 0.4483(2) 0.7625(10) 0.7205(4) 0.056(5) Uani 0.8582 1 d D U P . . H2A H 0.438819 0.780157 0.704377 0.067 Uiso 0.8582 1 calc R U P . . C360 C 0.3891(2) 0.4112(10) 0.3460(4) 0.052(4) Uani 1 1 d . . . . . C350 C 0.4426(3) 0.3028(11) 0.4909(4) 0.075(6) Uani 1 1 d . . . . . H350 H 0.446379 0.330414 0.472875 0.090 Uiso 1 1 calc R U . . . C320 C 0.5875(3) 0.8636(12) 0.6942(5) 0.070(6) Uani 1 1 d . . . . . H320 H 0.593142 0.914031 0.687123 0.083 Uiso 1 1 calc R U . . . C390 C 0.2663(3) -0.3132(14) 0.1735(5) 0.070(5) Uani 1 1 d . . . . . H390 H 0.262845 -0.373972 0.170912 0.084 Uiso 1 1 calc R U . . . C305 C 0.6094(3) 1.2095(11) 0.9137(4) 0.060(5) Uani 1 1 d . . . . . H305 H 0.609120 1.250909 0.896367 0.072 Uiso 1 1 calc R U . . . C384 C 0.2535(3) -0.3361(13) 0.3417(5) 0.075(6) Uani 1 1 d . . . . . H384 H 0.250372 -0.397476 0.340008 0.090 Uiso 1 1 calc R U . . . C8A C 0.4740(3) 0.4929(10) 0.7346(5) 0.067(6) Uani 0.8582 1 d D U P . . C312 C 0.5911(3) 0.6415(12) 1.0033(4) 0.061(5) Uani 1 1 d . . . . . H312 H 0.589924 0.578336 1.003046 0.073 Uiso 1 1 calc R U . . . C395 C 0.2623(3) -0.2019(15) 0.0500(5) 0.075(6) Uani 1 1 d . . . . . H395 H 0.274335 -0.200495 0.049629 0.090 Uiso 1 1 calc R U . . . C317 C 0.5962(3) 0.7053(12) 0.8584(4) 0.068(5) Uani 1 1 d . . . . . H317 H 0.594112 0.670118 0.876256 0.081 Uiso 1 1 calc R U . . . C302 C 0.6116(3) 1.0920(12) 0.9633(4) 0.068(5) Uani 1 1 d . . . . . H302 H 0.612208 1.052880 0.981424 0.082 Uiso 1 1 calc R U . . . C374 C 0.2783(3) 0.1186(13) 0.3061(6) 0.085(7) Uani 1 1 d . . . . . H374 H 0.278175 0.081079 0.324429 0.102 Uiso 1 1 calc R U . . . C406 C 0.2250(4) 0.1095(14) -0.0398(5) 0.079(6) Uani 1 1 d . . . . . C377 C 0.2796(3) 0.2299(13) 0.2565(6) 0.075(6) Uani 1 1 d . . . . . H377 H 0.280234 0.270834 0.239350 0.090 Uiso 1 1 calc R U . . . C311 C 0.5919(4) 0.7729(11) 1.0310(4) 0.093(9) Uani 1 1 d . . . . . H311 H 0.591154 0.804413 1.050500 0.111 Uiso 1 1 calc R U . . . C12A C 0.4641(3) 0.5102(12) 0.7858(5) 0.071(6) Uani 0.8582 1 d D U P . . C11A C 0.4659(3) 0.4184(11) 0.7906(6) 0.091(8) Uani 0.8582 1 d D U P . . H11A H 0.462716 0.392183 0.809421 0.109 Uiso 0.8582 1 calc R U P . . C376 C 0.2781(3) 0.1348(15) 0.2495(6) 0.084(6) Uani 1 1 d . . . . . H376 H 0.277778 0.112270 0.228088 0.101 Uiso 1 1 calc R U . . . C405 C 0.2418(4) 0.1384(15) -0.0295(5) 0.092(8) Uani 1 1 d . . . . . H405 H 0.248846 0.106378 -0.012486 0.111 Uiso 1 1 calc R U . . . C394 C 0.2522(3) -0.1502(15) 0.0282(5) 0.078(6) Uani 1 1 d . . . . . H394 H 0.257210 -0.114192 0.013616 0.093 Uiso 1 1 calc R U . . . C331 C 0.5542(3) 1.1906(13) 0.6056(5) 0.073(6) Uani 1 1 d . . . . . H331 H 0.542055 1.184379 0.601904 0.088 Uiso 1 1 calc R U . . . C386 C 0.2751(4) -0.1871(14) 0.1517(6) 0.090(7) Uani 1 1 d . . . . . H386 H 0.277978 -0.155078 0.133774 0.108 Uiso 1 1 calc R U . . . C13A C 0.4911(3) 0.6816(13) 0.7935(5) 0.069(6) Uani 0.8582 1 d D U P . . H13A H 0.486600 0.671027 0.813907 0.083 Uiso 0.8582 1 calc R U P . . H13B H 0.495714 0.624173 0.786986 0.083 Uiso 0.8582 1 calc R U P . . C10A C 0.4721(3) 0.3648(14) 0.7683(6) 0.102(9) Uani 0.8582 1 d D U P . . H10A H 0.473652 0.302644 0.772364 0.123 Uiso 0.8582 1 calc R U P . . C310 C 0.5949(4) 0.8215(12) 1.0048(5) 0.105(10) Uani 1 1 d . . . . . H310 H 0.596339 0.884458 1.006125 0.126 Uiso 1 1 calc R U . . . C373 C 0.2794(3) 0.2073(13) 0.3107(7) 0.094(8) Uani 1 1 d . . . . . H373 H 0.279816 0.230555 0.332001 0.112 Uiso 1 1 calc R U . . . C372 C 0.3165(3) 0.4712(19) 0.2848(9) 0.134(15) Uani 1 1 d . . . . . H372 H 0.309555 0.501775 0.267211 0.161 Uiso 1 1 calc R U . . . C389 C 0.2665(3) -0.2762(13) 0.2033(5) 0.075(6) Uani 1 1 d . . . . . H389 H 0.263330 -0.310748 0.220520 0.089 Uiso 1 1 calc R U . . . C9A C 0.4762(3) 0.4014(11) 0.7401(5) 0.084(8) Uani 0.8582 1 d D U P . . H9A H 0.480552 0.364762 0.724749 0.101 Uiso 0.8582 1 calc R U P . . C383 C 0.2587(5) -0.2099(14) 0.3722(8) 0.141(15) Uani 1 1 d . . . . . H383 H 0.259923 -0.183297 0.393203 0.169 Uiso 1 1 calc R U . . . C403 C 0.1658(4) -0.0341(19) -0.0507(8) 0.119(11) Uani 1 1 d . . . . . H403 H 0.170037 0.007368 -0.064648 0.142 Uiso 1 1 calc R U . . . C14A C 0.4843(4) 0.4792(19) 0.6844(7) 0.092(9) Uani 0.8582 1 d D U P . . H14A H 0.487680 0.517169 0.667409 0.138 Uiso 0.8582 1 calc . U P . . H14B H 0.475502 0.436512 0.674334 0.138 Uiso 0.8582 1 calc . U P . . H14C H 0.494380 0.446687 0.695675 0.138 Uiso 0.8582 1 calc . U P . . C404 C 0.2488(5) 0.2117(18) -0.0428(7) 0.115(11) Uani 1 1 d . . . . . H404 H 0.260608 0.226610 -0.035519 0.138 Uiso 1 1 calc R U . . . C368 C 0.3183(3) 0.3728(19) 0.3258(8) 0.116(11) Uani 1 1 d . . . . . H368 H 0.312987 0.331599 0.338203 0.139 Uiso 1 1 calc R U . . . C371 C 0.3332(3) 0.4871(19) 0.2896(8) 0.117(12) Uani 1 1 d . . . . . H371 H 0.337869 0.527069 0.275656 0.140 Uiso 1 1 calc R U . . . C359 C 0.4047(4) 0.2512(17) 0.4143(6) 0.098(8) Uani 1 1 d . . . . . H359 H 0.400537 0.224295 0.432016 0.118 Uiso 1 1 calc R U . . . C402 C 0.1494(4) -0.051(2) -0.0550(8) 0.122(12) Uani 1 1 d . . . . . H402 H 0.142059 -0.019934 -0.071821 0.146 Uiso 1 1 calc R U . . . C382 C 0.2628(4) -0.1603(13) 0.3467(5) 0.100(9) Uani 1 1 d . . . . . H382 H 0.265287 -0.098296 0.349296 0.120 Uiso 1 1 calc R U . . . C330 C 0.5620(4) 1.2640(15) 0.5928(6) 0.083(7) Uani 1 1 d . . . . . H330 H 0.554963 1.304449 0.578781 0.100 Uiso 1 1 calc R U . . . C358 C 0.3934(3) 0.3041(17) 0.3932(6) 0.092(8) Uani 1 1 d . . . . . H358 H 0.381624 0.309296 0.395424 0.110 Uiso 1 1 calc R U . . . C15A C 0.4532(5) 0.534(2) 0.8349(7) 0.112(11) Uani 0.8582 1 d D U P . . H15A H 0.441747 0.506850 0.828473 0.167 Uiso 0.8582 1 calc . U P . . H15B H 0.452499 0.582023 0.850630 0.167 Uiso 0.8582 1 calc . U P . . H15C H 0.461370 0.488608 0.844886 0.167 Uiso 0.8582 1 calc . U P . . C401 C 0.1516(3) -0.149(2) -0.0135(8) 0.122(11) Uani 1 1 d . . . . . H401 H 0.146294 -0.188330 -0.000382 0.146 Uiso 1 1 calc R U . . . C408 C 0.2235(5) 0.238(2) -0.0790(7) 0.114(10) Uani 1 1 d . . . . . H408 H 0.217497 0.270599 -0.097097 0.137 Uiso 1 1 calc R U . J 1 C369 C 0.3359(3) 0.3844(18) 0.3332(7) 0.102(10) Uani 1 1 d . . . . . H369 H 0.342488 0.351244 0.350443 0.123 Uiso 1 1 calc R U . . . C407 C 0.2158(5) 0.163(2) -0.0647(7) 0.124(11) Uani 1 1 d . . . . . H407 H 0.204099 0.148834 -0.072741 0.148 Uiso 1 1 calc R U . . . C391 C 0.2397(4) -0.252(2) 0.0727(7) 0.128(12) Uani 1 1 d . . . . . H391 H 0.235433 -0.285505 0.088812 0.153 Uiso 1 1 calc R U . . . C400 C 0.1689(4) -0.136(2) -0.0067(10) 0.149(16) Uani 1 1 d . . . . . H400 H 0.175593 -0.166035 0.011128 0.179 Uiso 1 1 calc R U . . . C392 C 0.2286(4) -0.201(2) 0.0502(7) 0.123(12) Uani 1 1 d . . . . . H392 H 0.216612 -0.202292 0.051115 0.148 Uiso 1 1 calc R U . . . I410 I 0.4011(3) 0.0221(11) 0.7350(3) 0.140(6) Uani 0.42(4) 1 d D . P B 2 Zn45 Zn 0.4226(2) 0.1460(14) 0.7541(4) 0.0581(7) Uani 0.42(4) 1 d D . P B 2 I409 I 0.45201(12) 0.1133(6) 0.78747(18) 0.098(4) Uani 0.42(4) 1 d D . P B 2 I406 I 0.5902(3) 0.5039(7) 0.7657(4) 0.108(5) Uani 0.31(3) 1 d D . P A 2 Zn43 Zn 0.6045(2) 0.6539(10) 0.7606(3) 0.102(10) Uani 0.31(3) 1 d D . P A 2 I405 I 0.6363(2) 0.6732(17) 0.7606(6) 0.121(6) Uani 0.31(3) 1 d D . P A 2 I414 I 0.27150(13) 0.4824(5) 0.2355(3) 0.165(5) Uani 0.41 1 d D . P H 2 Zn47 Zn 0.28246(16) 0.4006(7) 0.2884(3) 0.111(7) Uani 0.41 1 d D . P H 2 I413 I 0.27173(13) 0.4322(6) 0.3409(3) 0.152(4) Uani 0.41 1 d D . P H 2 I304 I 0.56702(5) 0.4975(2) 1.06637(11) 0.0664(14) Uani 0.66(2) 1 d D . P E 2 Zn32 Zn 0.58964(8) 0.6187(4) 1.07492(14) 0.0482(17) Uani 0.66(2) 1 d D . P E 2 I303 I 0.62119(5) 0.6018(2) 1.09944(10) 0.0595(13) Uani 0.66(2) 1 d D . P E 2 I418 I 0.2557(3) -0.4806(6) 0.1066(5) 0.136(4) Uani 0.54(5) 1 d D . P G 2 Zn49 Zn 0.27179(13) -0.3345(5) 0.10458(18) 0.079(6) Uani 0.54(5) 1 d D . P G 2 I417 I 0.30236(12) -0.3173(17) 0.0955(3) 0.122(5) Uani 0.54(5) 1 d D . P G 2 I416 I 0.21051(13) -0.4427(5) 0.3664(3) 0.174(6) Uani 0.2584 1 d D . P I 2 Zn48 Zn 0.23730(17) -0.3700(6) 0.3975(3) 0.079(4) Uani 0.2584 1 d D . P I 2 I415 I 0.2622(2) -0.4481(7) 0.4327(2) 0.222(9) Uani 0.2584 1 d D . P I 2 I402 I 0.6027(2) 1.4685(8) 0.9031(3) 0.067(4) Uani 0.357 1 d D . P D 2 Zn41 Zn 0.6153(3) 1.3757(7) 0.9531(4) 0.062(8) Uani 0.357 1 d D . P D 2 I401 I 0.6056(3) 1.3967(10) 1.0077(3) 0.078(4) Uani 0.357 1 d D . P D 2 I514 I 0.2708(2) 0.4534(13) 0.2143(4) 0.080 Uiso 0.1021 1 d . U P H 3 I513 I 0.2682(2) 0.4549(12) 0.3183(4) 0.080 Uiso 0.1021 1 d . U P H 3 Zn57 Zn 0.2804(5) 0.402(3) 0.2699(9) 0.080 Uiso 0.1021 1 d . U P H 3 I502 I 0.6059(3) 1.4522(14) 0.8815(5) 0.155(9) Uani 0.1553 1 d . . P D 3 I501 I 0.6053(3) 1.4459(17) 0.9866(5) 0.195(11) Uani 0.1553 1 d . . P D 3 Zn51 Zn 0.6172(8) 1.393(3) 0.9383(12) 0.18(3) Uani 0.1553 1 d . . P D 3 I515 I 0.2915(4) -0.404(2) 0.4382(8) 0.080 Uiso 0.049 1 d D U P I 3 I516 I 0.2392(5) -0.490(2) 0.4030(9) 0.080 Uiso 0.049 1 d D U P I 3 Zn58 Zn 0.2606(5) -0.365(3) 0.4162(19) 0.080 Uiso 0.049 1 d D U P I 3 I412 I 0.41954(11) 0.0087(5) 0.44357(19) 0.090(2) Uani 0.5008 1 d D . P F 2 Zn46 Zn 0.43613(11) 0.1540(6) 0.4435(2) 0.061(4) Uani 0.5008 1 d D . P F 2 I411 I 0.46669(8) 0.1690(8) 0.4318(2) 0.095(3) Uani 0.5008 1 d D . P F 2 I512 I 0.4044(5) 0.027(3) 0.4454(11) 0.080 Uiso 0.0428 1 d D U P F 3 I511 I 0.4577(5) 0.100(3) 0.4390(10) 0.080 Uiso 0.0428 1 d D U P F 3 Zn56 Zn 0.4274(6) 0.145(4) 0.445(3) 0.080 Uiso 0.0428 1 d D U P F 3 Zn44 Zn 0.45246(17) 0.9057(8) 0.6092(3) 0.081(7) Uani 0.34(5) 1 d D U P C 2 I408 I 0.44048(10) 0.9706(5) 0.5544(2) 0.054(3) Uani 0.34(5) 1 d D U P C 2 I407 I 0.4401(3) 0.9580(13) 0.6580(3) 0.135(9) Uani 0.34(5) 1 d D U P C 2 C4B C 0.3234(4) 0.274(2) 0.4107(9) 0.094(9) Uani 0.3866 1 d D U P . . O3B O 0.3287(6) 0.179(3) 0.3557(8) 0.119(12) Uani 0.3866 1 d D U P . . C6B C 0.3476(5) 0.371(3) 0.4279(13) 0.112(12) Uani 0.3866 1 d D U P . . H6B H 0.359664 0.379158 0.434928 0.135 Uiso 0.3866 1 calc R U P . . C2B C 0.3187(6) 0.432(3) 0.4154(13) 0.103(11) Uani 0.3866 1 d D U P . . H2B H 0.311296 0.482224 0.412949 0.123 Uiso 0.3866 1 calc R U P . . C5B C 0.3411(4) 0.285(2) 0.4204(6) 0.097(9) Uani 0.3866 1 d D U P . . C3B C 0.3121(5) 0.346(3) 0.4097(14) 0.105(11) Uani 0.3866 1 d D U P . . H3B H 0.300012 0.336659 0.405105 0.126 Uiso 0.3866 1 calc R U P . . C12B C 0.3187(7) 0.138(2) 0.3751(9) 0.113(11) Uani 0.3866 1 d D U P . . C11B C 0.3127(7) 0.052(2) 0.3681(11) 0.122(13) Uani 0.3866 1 d D U P . . H11B H 0.314853 0.022086 0.349195 0.146 Uiso 0.3866 1 calc R U P . . C1B C 0.3365(6) 0.443(3) 0.4249(14) 0.108(12) Uani 0.3866 1 d D U P . . H1B H 0.341034 0.501065 0.429468 0.130 Uiso 0.3866 1 calc R U P . . C7B C 0.3160(7) 0.182(2) 0.4032(9) 0.116(10) Uani 0.3866 1 d D U P . . C15B C 0.3287(13) 0.137(6) 0.3247(13) 0.14(2) Uani 0.3866 1 d D U P . . H15D H 0.337780 0.091822 0.326964 0.204 Uiso 0.3866 1 calc . U P . . H15E H 0.330920 0.182619 0.308935 0.204 Uiso 0.3866 1 calc . U P . . H15F H 0.317504 0.109365 0.317025 0.204 Uiso 0.3866 1 calc . U P . . C821 C 0.3136(5) 0.643(3) 0.7194(8) 0.094(12) Uani 0.4084 1 d D U P . . H82A H 0.305290 0.623887 0.733196 0.113 Uiso 0.4084 1 calc R U P . . H82B H 0.323829 0.668265 0.733943 0.113 Uiso 0.4084 1 calc R U P . . C820 C 0.3192(4) 0.562(3) 0.7014(9) 0.087(11) Uani 0.4084 1 d D U P . . H82C H 0.328819 0.579421 0.690369 0.104 Uiso 0.4084 1 calc R U P . . H82D H 0.323402 0.514673 0.717389 0.104 Uiso 0.4084 1 calc R U P . . C819 C 0.3044(6) 0.525(2) 0.6761(10) 0.108(14) Uani 0.4084 1 d D U P . . H81A H 0.295498 0.498936 0.687331 0.129 Uiso 0.4084 1 calc R U P . . H81B H 0.308834 0.476430 0.663616 0.129 Uiso 0.4084 1 calc R U P . . C824 C 0.2962(6) 0.598(3) 0.6524(8) 0.113(14) Uani 0.4084 1 d D U P . . H82E H 0.304602 0.616807 0.638676 0.135 Uiso 0.4084 1 calc R U P . . H82F H 0.286018 0.572874 0.637871 0.135 Uiso 0.4084 1 calc R U P . . C823 C 0.2907(5) 0.679(3) 0.6703(11) 0.112(14) Uani 0.4084 1 d D U P . . H82G H 0.286632 0.726689 0.654261 0.134 Uiso 0.4084 1 calc R U P . . H82H H 0.280957 0.662275 0.681103 0.134 Uiso 0.4084 1 calc R U P . . C822 C 0.3054(6) 0.716(2) 0.6959(11) 0.102(13) Uani 0.4084 1 d D U P . . H82I H 0.300801 0.764040 0.708489 0.123 Uiso 0.4084 1 calc R U P . . H82J H 0.314258 0.743067 0.684872 0.123 Uiso 0.4084 1 calc R U P . . C802 C 0.4985(4) 0.256(3) 0.6603(7) 0.102(12) Uani 0.4732 1 d D U P . . H80A H 0.500744 0.295513 0.679714 0.122 Uiso 0.4732 1 calc R U P . . H80B H 0.503516 0.196889 0.666747 0.122 Uiso 0.4732 1 calc R U P . . C801 C 0.5076(5) 0.295(3) 0.6338(9) 0.110(12) Uani 0.4732 1 d D U P . . H80C H 0.520184 0.294809 0.641394 0.132 Uiso 0.4732 1 calc R U P . . H80D H 0.503908 0.358259 0.629584 0.132 Uiso 0.4732 1 calc R U P . . C806 C 0.5031(4) 0.242(3) 0.6021(8) 0.108(12) Uani 0.4732 1 d D U P . . H80E H 0.508135 0.180873 0.605612 0.130 Uiso 0.4732 1 calc R U P . . H80F H 0.508359 0.270823 0.584894 0.130 Uiso 0.4732 1 calc R U P . . C805 C 0.4835(4) 0.234(3) 0.5907(7) 0.102(11) Uani 0.4732 1 d D U P . . H80G H 0.478686 0.294336 0.585061 0.123 Uiso 0.4732 1 calc R U P . . H80H H 0.481123 0.196695 0.570834 0.123 Uiso 0.4732 1 calc R U P . . C804 C 0.4747(4) 0.193(2) 0.6172(8) 0.086(10) Uani 0.4732 1 d D U P . . H80I H 0.462055 0.192336 0.609755 0.104 Uiso 0.4732 1 calc R U P . . H80J H 0.478605 0.130458 0.621295 0.104 Uiso 0.4732 1 calc R U P . . C803 C 0.4790(4) 0.247(3) 0.6489(8) 0.099(11) Uani 0.4732 1 d D U P . . H80K H 0.473807 0.307020 0.645479 0.119 Uiso 0.4732 1 calc R U P . . H80L H 0.473960 0.216842 0.666172 0.119 Uiso 0.4732 1 calc R U P . . C829 C 0.5100(6) 0.639(3) 0.6059(11) 0.105(14) Uani 0.3759 1 d D U P . . H82K H 0.511803 0.612046 0.627945 0.126 Uiso 0.3759 1 calc R U P . . H82L H 0.512718 0.703564 0.608556 0.126 Uiso 0.3759 1 calc R U P . . C828 C 0.5224(5) 0.596(4) 0.5861(14) 0.115(15) Uani 0.3759 1 d D U P . . H82M H 0.534177 0.596068 0.599102 0.138 Uiso 0.3759 1 calc R U P . . H82N H 0.522543 0.631363 0.566149 0.138 Uiso 0.3759 1 calc R U P . . C827 C 0.5172(6) 0.499(3) 0.5764(16) 0.131(16) Uani 0.3759 1 d D U P . . H82O H 0.518767 0.461262 0.596174 0.158 Uiso 0.3759 1 calc R U P . . H82P H 0.524855 0.475747 0.561881 0.158 Uiso 0.3759 1 calc R U P . . C826 C 0.4984(6) 0.494(4) 0.5589(14) 0.128(16) Uani 0.3759 1 d D U P . . H82Q H 0.495280 0.430415 0.553768 0.153 Uiso 0.3759 1 calc R U P . . H82R H 0.497034 0.526907 0.538057 0.153 Uiso 0.3759 1 calc R U P . . C825 C 0.4861(5) 0.533(4) 0.5801(14) 0.119(15) Uani 0.3759 1 d D U P . . H82S H 0.474133 0.531831 0.567713 0.143 Uiso 0.3759 1 calc R U P . . H82T H 0.486429 0.495292 0.599749 0.143 Uiso 0.3759 1 calc R U P . . C830 C 0.4910(5) 0.629(3) 0.5904(11) 0.102(13) Uani 0.3759 1 d D U P . . H83A H 0.488482 0.668303 0.571103 0.122 Uiso 0.3759 1 calc R U P . . H83B H 0.483754 0.649025 0.606204 0.122 Uiso 0.3759 1 calc R U P . . C808 C 0.3729(6) 0.367(3) 0.6902(8) 0.115(13) Uani 0.459 1 d D U P . . H80M H 0.364472 0.346404 0.703517 0.138 Uiso 0.459 1 calc R U P . . H80N H 0.383157 0.389908 0.705207 0.138 Uiso 0.459 1 calc R U P . . C807 C 0.3783(5) 0.288(3) 0.6709(10) 0.119(13) Uani 0.459 1 d D U P . . H80O H 0.382532 0.238677 0.686132 0.142 Uiso 0.459 1 calc R U P . . H80P H 0.387869 0.306326 0.659862 0.142 Uiso 0.459 1 calc R U P . . C812 C 0.3631(5) 0.254(2) 0.6453(8) 0.090(10) Uani 0.459 1 d D U P . . H81C H 0.367048 0.204672 0.632655 0.108 Uiso 0.459 1 calc R U P . . H81D H 0.353907 0.230857 0.656409 0.108 Uiso 0.459 1 calc R U P . . C811 C 0.3560(5) 0.331(2) 0.6223(6) 0.079(9) Uani 0.459 1 d D U P . . H81E H 0.346061 0.308910 0.606262 0.095 Uiso 0.459 1 calc R U P . . H81F H 0.365004 0.350938 0.610095 0.095 Uiso 0.459 1 calc R U P . . C810 C 0.3503(5) 0.410(2) 0.6413(8) 0.088(10) Uani 0.459 1 d D U P . . H81G H 0.346344 0.459380 0.626063 0.106 Uiso 0.459 1 calc R U P . . H81H H 0.340408 0.391259 0.651546 0.106 Uiso 0.459 1 calc R U P . . C809 C 0.3649(6) 0.443(2) 0.6679(10) 0.109(13) Uani 0.459 1 d D U P . . H80Q H 0.373986 0.471025 0.657442 0.131 Uiso 0.459 1 calc R U P . . H80R H 0.360441 0.489414 0.681110 0.131 Uiso 0.459 1 calc R U P . . C833 C 0.3666(8) 0.015(4) 0.3747(12) 0.111(16) Uani 0.3228 1 d D U P . . H83C H 0.369782 0.039672 0.396995 0.134 Uiso 0.3228 1 calc R U P . . H83D H 0.353834 0.017132 0.368650 0.134 Uiso 0.3228 1 calc R U P . . C1O C 0.3727(8) -0.082(4) 0.3743(12) 0.113(16) Uani 0.3228 1 d D U P . . H1OA H 0.385101 -0.084797 0.383789 0.136 Uiso 0.3228 1 calc R U P . . H1OB H 0.366382 -0.118555 0.388145 0.136 Uiso 0.3228 1 calc R U P . . C832 C 0.3698(9) -0.122(3) 0.3399(15) 0.119(16) Uani 0.3228 1 d D U P . . H83E H 0.357330 -0.129746 0.332055 0.143 Uiso 0.3228 1 calc R U P . . H83F H 0.375364 -0.181127 0.340633 0.143 Uiso 0.3228 1 calc R U P . . C831 C 0.3772(9) -0.062(4) 0.3156(13) 0.122(17) Uani 0.3228 1 d D U P . . H83G H 0.373780 -0.086832 0.293400 0.147 Uiso 0.3228 1 calc R U P . . H83H H 0.389961 -0.063194 0.321071 0.147 Uiso 0.3228 1 calc R U P . . C835 C 0.3709(8) 0.035(4) 0.3162(12) 0.114(16) Uani 0.3228 1 d D U P . . H83I H 0.358345 0.036761 0.307734 0.137 Uiso 0.3228 1 calc R U P . . H83J H 0.376743 0.071623 0.301755 0.137 Uiso 0.3228 1 calc R U P . . C834 C 0.3745(8) 0.073(3) 0.3509(15) 0.113(16) Uani 0.3228 1 d D U P . . H83K H 0.369757 0.134475 0.350621 0.135 Uiso 0.3228 1 calc R U P . . H83L H 0.387153 0.077138 0.358409 0.135 Uiso 0.3228 1 calc R U P . . C815 C 0.5234(7) 0.273(3) 0.5230(12) 0.139(16) Uani 0.4474 1 d D U P . . H81I H 0.525505 0.273491 0.547092 0.167 Uiso 0.4474 1 calc R U P . . H81J H 0.524786 0.335258 0.515497 0.167 Uiso 0.4474 1 calc R U P . . C814 C 0.5366(6) 0.212(4) 0.5108(13) 0.146(16) Uani 0.4474 1 d D U P . . H81K H 0.535345 0.217599 0.486849 0.175 Uiso 0.4474 1 calc R U P . . H81L H 0.548389 0.231553 0.520559 0.175 Uiso 0.4474 1 calc R U P . . C813 C 0.5341(6) 0.114(4) 0.5198(15) 0.161(17) Uani 0.4474 1 d D U P . . H81M H 0.542145 0.076240 0.510096 0.194 Uiso 0.4474 1 calc R U P . . H81N H 0.536963 0.107410 0.543787 0.194 Uiso 0.4474 1 calc R U P . . C818 C 0.5156(8) 0.082(3) 0.5079(13) 0.146(16) Uani 0.4474 1 d D U P . . H81O H 0.514296 0.020588 0.516172 0.176 Uiso 0.4474 1 calc R U P . . H81P H 0.513314 0.079429 0.483823 0.176 Uiso 0.4474 1 calc R U P . . C817 C 0.5024(6) 0.144(4) 0.5196(13) 0.147(16) Uani 0.4474 1 d D U P . . H81Q H 0.503528 0.139053 0.543524 0.176 Uiso 0.4474 1 calc R U P . . H81R H 0.490595 0.124058 0.509758 0.176 Uiso 0.4474 1 calc R U P . . C816 C 0.5049(6) 0.241(3) 0.5102(12) 0.136(15) Uani 0.4474 1 d D U P . . H81S H 0.502365 0.247402 0.486137 0.164 Uiso 0.4474 1 calc R U P . . H81T H 0.496662 0.279793 0.519263 0.164 Uiso 0.4474 1 calc R U P . . C10B C 0.3033(7) 0.011(2) 0.3893(12) 0.127(14) Uani 0.3866 1 d D U P . . H10B H 0.298883 -0.047312 0.384534 0.152 Uiso 0.3866 1 calc R U P . . C13B C 0.3527(6) 0.205(3) 0.4224(10) 0.115(13) Uani 0.3866 1 d D U P . . H13C H 0.345862 0.150487 0.424544 0.138 Uiso 0.3866 1 calc R U P . . H13D H 0.357385 0.199871 0.401960 0.138 Uiso 0.3866 1 calc R U P . . O2B O 0.3059(9) 0.178(3) 0.4528(10) 0.163(16) Uani 0.3866 1 d D U P . . C9B C 0.3004(7) 0.054(3) 0.4173(11) 0.129(14) Uani 0.3866 1 d D U P . . H9B H 0.294125 0.025292 0.431756 0.155 Uiso 0.3866 1 calc R U P . . O1B O 0.3666(6) 0.210(4) 0.4492(9) 0.16(2) Uani 0.3866 1 d D U P . . H1BA H 0.369091 0.158229 0.456429 0.240 Uiso 0.3866 1 calc R U P . . C8B C 0.3068(7) 0.139(3) 0.4236(9) 0.129(12) Uani 0.3866 1 d D U P . . C14B C 0.2968(16) 0.128(7) 0.4742(17) 0.21(3) Uani 0.3866 1 d D U P . . H14D H 0.302432 0.137485 0.496854 0.317 Uiso 0.3866 1 calc . U P . . H14E H 0.296991 0.064391 0.468923 0.317 Uiso 0.3866 1 calc . U P . . H14F H 0.284862 0.148983 0.471302 0.317 Uiso 0.3866 1 calc . U P . . C840 C 0.3125(8) 0.799(4) 0.3242(15) 0.080 Uiso 0.2353 1 d D U P . . H84A H 0.313125 0.824778 0.302578 0.096 Uiso 0.2353 1 calc R U P . . H84B H 0.304667 0.836515 0.334576 0.096 Uiso 0.2353 1 calc R U P . . C839 C 0.3306(7) 0.799(4) 0.3455(15) 0.080 Uiso 0.2353 1 d D U P . . H83M H 0.334947 0.861426 0.348261 0.096 Uiso 0.2353 1 calc R U P . . H83N H 0.338634 0.764699 0.334494 0.096 Uiso 0.2353 1 calc R U P . . C838 C 0.3300(8) 0.758(4) 0.3790(12) 0.080 Uiso 0.2353 1 d D U P . . H83O H 0.341757 0.757577 0.392291 0.096 Uiso 0.2353 1 calc R U P . . H83P H 0.322543 0.794752 0.390550 0.096 Uiso 0.2353 1 calc R U P . . C837 C 0.3230(8) 0.662(4) 0.3751(14) 0.080 Uiso 0.2353 1 d D U P . . H83Q H 0.330926 0.624393 0.364979 0.096 Uiso 0.2353 1 calc R U P . . H83R H 0.322345 0.636826 0.396788 0.096 Uiso 0.2353 1 calc R U P . . C836 C 0.3050(7) 0.661(4) 0.3537(15) 0.080 Uiso 0.2353 1 d D U P . . H83S H 0.296850 0.695072 0.364614 0.096 Uiso 0.2353 1 calc R U P . . H83T H 0.300780 0.598842 0.350744 0.096 Uiso 0.2353 1 calc R U P . . C841 C 0.3055(8) 0.703(4) 0.3202(12) 0.080 Uiso 0.2353 1 d D U P . . H84C H 0.313028 0.666627 0.308575 0.096 Uiso 0.2353 1 calc R U P . . H84D H 0.293808 0.703575 0.306943 0.096 Uiso 0.2353 1 calc R U P . . 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 I306 0.092(3) 0.0297(10) 0.0272(16) -0.0071(8) 0.0139(12) 0.0045(9) I309 0.076(4) 0.077(4) 0.088(4) 0.050(3) 0.046(2) 0.037(2) I307 0.081(4) 0.020(2) 0.076(2) -0.0009(12) 0.022(2) 0.0067(12) I308 0.150(6) 0.071(4) 0.070(3) 0.044(3) 0.011(3) 0.008(3) I310 0.122(7) 0.0291(19) 0.067(3) -0.0130(15) 0.046(2) -0.021(2) I302 0.068(2) 0.031(2) 0.0433(16) -0.0045(12) 0.0159(15) -0.0008(15) I403 0.233(11) 0.129(7) 0.099(6) 0.064(5) 0.099(8) 0.094(8) I404 0.35(2) 0.088(7) 0.141(10) -0.051(6) 0.143(11) -0.020(9) I301 0.117(6) 0.030(2) 0.0416(15) -0.0020(13) 0.027(2) 0.006(2) I305 0.073(2) 0.077(2) 0.0539(16) -0.0155(14) 0.0111(12) 0.0130(13) I312 0.366(13) 0.030(3) 0.0124(15) -0.0072(14) 0.042(3) -0.050(4) I311 0.164(7) 0.112(4) 0.033(2) -0.018(2) 0.015(3) 0.067(4) I317 0.062(4) 0.097(5) 0.069(4) -0.020(2) 0.010(3) 0.015(2) I318 0.086(8) 0.060(3) 0.086(4) -0.009(2) 0.013(2) 0.001(2) I314 0.0450(15) 0.0334(13) 0.0739(17) 0.0103(12) 0.0075(14) 0.0033(11) I313 0.098(3) 0.0496(18) 0.0635(18) -0.0027(14) 0.036(2) -0.0119(18) I315 0.1164(19) 0.0931(17) 0.0809(14) 0.0321(12) 0.0425(14) 0.0443(15) Zn35 0.116(2) 0.0299(10) 0.0385(11) 0.0047(8) 0.0404(12) 0.0042(13) I316 0.159(3) 0.0589(13) 0.1054(18) -0.0254(12) 0.0736(19) -0.0270(15) Zn33 0.065(3) 0.034(3) 0.035(4) -0.002(2) 0.011(2) 0.011(2) Zn34 0.075(5) 0.013(3) 0.059(4) 0.003(3) 0.001(3) -0.001(3) Zn42 0.24(2) 0.088(12) 0.037(7) 0.034(7) 0.076(10) 0.054(11) Zn36 0.174(11) 0.025(7) 0.008(4) -0.009(4) 0.018(6) 0.016(6) Zn39 0.057(7) 0.084(12) 0.068(11) 0.008(7) 0.024(6) 0.012(6) Zn31 0.068(8) 0.033(6) 0.043(4) -0.005(3) 0.020(4) -0.001(5) Zn37 0.049(4) 0.029(3) 0.060(3) 0.002(2) 0.014(3) -0.007(2) Zn38 0.099(3) 0.046(2) 0.061(2) 0.0089(17) 0.037(2) 0.011(2) N310 0.098(12) 0.035(7) 0.032(6) -0.005(5) 0.030(7) -0.006(7) N316 0.089(10) 0.024(6) 0.022(5) 0.004(4) 0.015(5) -0.005(6) N314 0.078(9) 0.027(6) 0.023(5) 0.003(4) 0.019(5) -0.004(6) N304 0.100(11) 0.029(6) 0.032(6) 0.008(5) 0.024(6) 0.014(7) N317 0.122(13) 0.030(6) 0.020(5) -0.001(5) 0.029(6) 0.002(7) N308 0.116(13) 0.031(6) 0.014(5) -0.003(5) 0.012(6) -0.008(7) N328 0.072(9) 0.035(7) 0.055(8) 0.014(6) 0.019(7) 0.000(6) N315 0.075(9) 0.030(6) 0.034(6) 0.004(5) 0.024(6) -0.001(6) N319 0.119(14) 0.035(7) 0.020(5) 0.000(5) 0.019(7) -0.003(8) N302 0.094(11) 0.040(7) 0.029(6) 0.000(5) 0.029(6) 0.001(7) N313 0.086(10) 0.030(6) 0.043(7) 0.001(5) 0.017(7) -0.003(6) N323 0.088(11) 0.029(6) 0.035(6) 0.003(5) 0.025(6) 0.008(6) N309 0.098(11) 0.038(7) 0.035(6) -0.011(6) 0.025(7) 0.000(7) N326 0.068(9) 0.033(7) 0.071(9) 0.017(7) 0.020(7) 0.001(6) N321 0.080(9) 0.037(7) 0.037(6) 0.018(5) 0.024(6) 0.011(6) N307 0.085(10) 0.035(7) 0.030(6) 0.006(5) 0.021(6) -0.002(7) N322 0.080(10) 0.044(7) 0.034(6) -0.004(5) 0.012(6) -0.003(7) N305 0.131(14) 0.030(7) 0.040(7) 0.007(6) 0.021(8) 0.021(8) N312 0.113(12) 0.031(7) 0.032(6) 0.003(5) 0.018(7) 0.005(7) N318 0.131(15) 0.034(7) 0.036(7) 0.006(6) 0.005(8) 0.004(8) N306 0.099(11) 0.037(7) 0.028(6) 0.016(5) 0.023(6) 0.014(7) C352 0.087(12) 0.021(6) 0.027(7) -0.003(5) 0.019(7) -0.001(7) C342 0.071(11) 0.035(8) 0.031(7) -0.004(6) 0.002(7) 0.001(7) C334 0.084(12) 0.045(8) 0.022(6) 0.009(6) 0.022(7) 0.001(8) O2A 0.114(13) 0.058(9) 0.059(9) -0.020(7) 0.000(9) 0.013(9) N327 0.082(10) 0.037(7) 0.044(7) 0.003(6) 0.023(7) -0.007(7) N336 0.081(10) 0.046(8) 0.096(12) 0.007(7) 0.014(8) 0.002(7) C361 0.063(10) 0.041(8) 0.034(7) 0.006(6) 0.018(7) 0.005(7) N303 0.101(12) 0.037(7) 0.043(7) -0.001(6) 0.027(7) 0.002(7) N333 0.102(13) 0.060(10) 0.061(9) 0.018(8) 0.022(9) -0.003(9) O3A 0.086(10) 0.048(8) 0.073(9) 0.027(7) 0.024(8) -0.003(7) C326 0.113(15) 0.033(8) 0.023(6) -0.008(6) 0.026(8) 0.004(9) C303 0.078(11) 0.037(8) 0.036(7) 0.005(6) 0.022(7) -0.005(8) C321 0.091(13) 0.037(8) 0.039(8) -0.013(7) 0.017(8) -0.003(8) C325 0.096(14) 0.040(9) 0.028(7) -0.002(6) 0.019(8) -0.002(9) C324 0.082(12) 0.034(8) 0.019(6) -0.004(5) 0.015(6) -0.009(8) C347 0.104(14) 0.044(9) 0.030(7) -0.001(7) 0.018(8) -0.002(9) N301 0.083(11) 0.035(7) 0.079(11) -0.010(7) 0.015(8) -0.007(7) N311 0.108(13) 0.034(7) 0.048(8) 0.000(6) 0.039(8) 0.004(8) C344 0.090(12) 0.032(7) 0.019(6) -0.014(5) 0.021(6) 0.004(7) C343 0.078(10) 0.033(7) 0.016(6) -0.001(5) 0.023(6) -0.002(7) O1A 0.099(12) 0.071(10) 0.058(9) -0.035(8) 0.027(8) -0.020(9) C345 0.068(10) 0.026(7) 0.036(7) 0.013(6) 0.019(7) 0.009(7) N330 0.099(12) 0.044(8) 0.063(9) 0.009(7) 0.026(8) 0.011(8) C338 0.077(11) 0.040(8) 0.026(6) -0.002(6) 0.025(7) 0.002(7) C367 0.061(10) 0.053(10) 0.051(9) 0.005(8) 0.020(8) -0.002(8) C363 0.077(11) 0.034(8) 0.026(6) 0.012(6) 0.008(7) 0.006(7) N334 0.101(14) 0.050(9) 0.072(11) 0.010(8) 0.019(10) 0.002(9) C379 0.075(11) 0.041(9) 0.044(8) 0.005(7) 0.028(8) 0.004(8) C364 0.073(11) 0.038(8) 0.037(7) 0.006(6) 0.021(7) 0.001(7) C339 0.080(11) 0.031(7) 0.017(6) 0.010(5) 0.012(6) 0.003(7) N320 0.075(10) 0.048(8) 0.047(7) 0.007(6) 0.010(7) 0.000(7) C307 0.090(12) 0.036(8) 0.030(7) 0.011(6) 0.026(7) 0.011(8) C348 0.108(15) 0.029(8) 0.044(8) 0.011(6) 0.038(9) -0.001(8) C355 0.101(15) 0.051(10) 0.042(9) -0.008(8) 0.027(9) 0.006(10) C7A 0.072(12) 0.036(9) 0.071(12) -0.006(9) 0.018(10) -0.003(9) N325 0.090(12) 0.049(9) 0.080(12) -0.004(8) 0.014(9) -0.003(8) C323 0.092(14) 0.054(10) 0.025(7) 0.003(7) 0.030(8) -0.002(9) C349 0.126(16) 0.029(7) 0.027(7) -0.012(6) 0.034(8) 0.002(9) N329 0.17(2) 0.032(8) 0.085(12) 0.008(8) 0.054(13) 0.019(10) C306 0.096(13) 0.040(8) 0.027(7) 0.008(6) 0.022(7) 0.010(8) N331 0.073(11) 0.071(11) 0.063(9) 0.008(8) 0.025(8) 0.004(8) C340 0.113(15) 0.039(9) 0.031(8) 0.001(7) 0.018(8) -0.007(9) C357 0.075(12) 0.041(9) 0.042(8) 0.008(7) 0.015(8) -0.002(8) C308 0.101(14) 0.031(8) 0.049(9) 0.017(7) 0.019(9) 0.016(8) C341 0.114(15) 0.026(7) 0.030(7) 0.006(6) 0.008(8) -0.007(8) C356 0.098(14) 0.040(9) 0.036(8) 0.015(7) 0.025(8) 0.005(9) C365 0.098(14) 0.032(8) 0.036(8) -0.005(6) 0.016(8) 0.009(8) C362 0.073(12) 0.047(9) 0.047(9) 0.014(7) 0.014(8) -0.016(8) C301 0.115(16) 0.043(9) 0.035(8) -0.004(7) 0.010(9) -0.001(10) C353 0.104(13) 0.033(8) 0.023(6) 0.001(6) 0.030(7) 0.010(8) C354 0.112(15) 0.035(8) 0.026(7) -0.007(6) 0.018(8) -0.006(9) N332 0.084(12) 0.062(10) 0.067(10) 0.015(8) 0.019(8) -0.001(9) C313 0.103(14) 0.034(8) 0.040(8) 0.002(7) 0.027(8) 0.013(9) C388 0.080(12) 0.032(8) 0.060(10) 0.014(7) 0.025(9) 0.008(8) C375 0.068(11) 0.039(9) 0.072(12) 0.021(8) 0.016(9) 0.001(8) C322 0.086(13) 0.044(9) 0.038(8) 0.006(7) 0.022(8) -0.003(8) C378 0.071(12) 0.054(10) 0.047(9) -0.005(8) 0.010(8) 0.005(9) C380 0.069(11) 0.046(9) 0.044(8) -0.001(7) 0.016(7) 0.014(8) C335 0.077(13) 0.070(12) 0.049(10) 0.023(9) 0.010(9) -0.009(10) C337 0.109(14) 0.030(7) 0.020(6) -0.001(5) 0.017(7) 0.000(8) C336 0.111(17) 0.069(12) 0.039(9) 0.016(9) 0.025(10) 0.008(12) C397 0.101(16) 0.049(11) 0.064(12) 0.005(9) 0.009(11) -0.002(10) C351 0.156(19) 0.035(8) 0.023(7) -0.002(6) 0.041(9) -0.007(10) C327 0.115(17) 0.032(8) 0.045(9) -0.015(7) 0.040(10) -0.008(9) C316 0.092(13) 0.043(9) 0.029(7) 0.007(6) 0.025(7) 0.014(8) C315 0.143(18) 0.034(8) 0.024(7) -0.003(6) 0.033(9) 0.004(10) C370 0.085(14) 0.043(10) 0.071(12) 0.008(9) 0.003(10) -0.001(9) C3A 0.085(13) 0.044(10) 0.046(10) 0.007(8) 0.024(9) -0.001(9) C346 0.095(13) 0.023(7) 0.039(8) -0.004(6) 0.009(8) -0.007(8) C318 0.121(17) 0.038(9) 0.044(9) 0.005(7) 0.019(10) 0.005(10) C1A 0.110(16) 0.039(10) 0.053(11) 0.011(8) 0.039(11) 0.012(10) C381 0.092(13) 0.032(8) 0.052(9) 0.004(7) 0.027(9) 0.003(8) C314 0.129(17) 0.055(10) 0.021(7) 0.014(7) 0.042(8) 0.008(10) N324 0.064(11) 0.044(9) 0.18(2) 0.014(12) -0.006(12) -0.017(8) C328 0.093(15) 0.046(10) 0.042(9) -0.002(7) 0.006(9) -0.010(9) C333 0.103(17) 0.066(13) 0.063(12) 0.031(10) 0.020(11) 0.004(12) C309 0.117(15) 0.038(8) 0.018(6) 0.018(6) 0.031(7) 0.015(9) C319 0.080(13) 0.052(10) 0.056(10) 0.008(8) -0.001(9) -0.015(9) C393 0.094(16) 0.084(15) 0.058(11) 0.031(10) 0.039(10) 0.004(12) C398 0.108(17) 0.046(10) 0.049(10) -0.005(8) 0.029(10) -0.008(11) C4A 0.079(12) 0.031(9) 0.061(10) -0.002(8) 0.028(9) 0.000(8) C332 0.084(15) 0.068(13) 0.073(13) 0.042(11) 0.021(11) 0.003(11) C6A 0.117(16) 0.031(9) 0.054(10) -0.008(8) 0.039(11) -0.018(10) C385 0.105(16) 0.044(10) 0.052(10) 0.007(8) 0.024(10) -0.008(10) C304 0.133(19) 0.032(9) 0.053(10) -0.019(8) 0.021(11) -0.005(10) C399 0.075(11) 0.055(11) 0.093(14) 0.015(9) 0.020(9) 0.008(9) N335 0.17(2) 0.063(12) 0.078(14) -0.016(11) 0.069(15) 0.001(14) C329 0.112(16) 0.047(10) 0.042(9) 0.000(8) 0.021(9) -0.012(10) C366 0.065(12) 0.049(10) 0.070(11) 0.014(9) 0.018(9) 0.002(9) C5A 0.091(13) 0.032(9) 0.060(11) -0.003(8) 0.027(10) -0.004(9) C387 0.105(16) 0.046(10) 0.070(12) 0.006(9) 0.039(11) -0.005(10) C396 0.073(13) 0.066(12) 0.054(10) 0.016(9) 0.016(9) -0.007(10) C2A 0.087(13) 0.039(9) 0.046(9) 0.014(8) 0.025(9) 0.013(9) C360 0.073(12) 0.035(8) 0.051(9) 0.004(7) 0.018(8) -0.008(8) C350 0.16(2) 0.030(8) 0.043(9) -0.002(7) 0.032(11) -0.007(10) C320 0.098(16) 0.038(9) 0.063(11) 0.005(8) -0.010(10) -0.008(10) C390 0.099(15) 0.056(11) 0.058(11) 0.015(9) 0.023(10) -0.007(10) C305 0.092(14) 0.042(9) 0.050(9) 0.002(7) 0.026(9) -0.005(9) C384 0.115(18) 0.041(10) 0.078(13) 0.001(9) 0.040(12) 0.015(10) C8A 0.075(13) 0.041(10) 0.079(13) -0.018(10) -0.003(11) 0.005(9) C312 0.115(15) 0.044(9) 0.027(7) 0.009(6) 0.022(8) 0.010(9) C395 0.093(15) 0.077(14) 0.058(11) 0.027(10) 0.022(10) 0.005(12) C317 0.109(16) 0.045(10) 0.049(10) 0.001(8) 0.012(10) -0.008(10) C302 0.125(17) 0.045(10) 0.037(8) -0.007(7) 0.020(9) 0.008(10) C374 0.14(2) 0.045(11) 0.079(14) -0.018(10) 0.041(14) -0.001(12) C406 0.13(2) 0.059(12) 0.055(11) 0.003(9) 0.047(12) 0.000(13) C377 0.070(13) 0.051(11) 0.110(17) 0.041(12) 0.029(12) -0.005(9) C311 0.22(3) 0.029(9) 0.037(9) -0.002(7) 0.055(13) 0.006(12) C12A 0.072(13) 0.042(10) 0.095(14) 0.009(10) 0.005(11) -0.007(10) C11A 0.093(16) 0.043(12) 0.121(19) 0.038(12) -0.023(14) -0.012(11) C376 0.102(18) 0.067(14) 0.082(15) -0.001(11) 0.010(13) 0.001(12) C405 0.16(3) 0.066(14) 0.053(11) -0.001(10) 0.034(14) -0.036(15) C394 0.096(16) 0.077(14) 0.066(12) 0.014(11) 0.029(11) 0.002(12) C331 0.102(16) 0.047(10) 0.074(13) 0.018(9) 0.024(11) -0.006(10) C386 0.14(2) 0.050(12) 0.087(16) -0.005(11) 0.054(15) -0.012(13) C13A 0.098(16) 0.043(11) 0.064(12) 0.009(9) 0.009(11) -0.019(11) C10A 0.102(17) 0.034(11) 0.15(2) 0.004(14) -0.032(17) 0.007(12) C310 0.25(3) 0.035(9) 0.045(10) 0.004(8) 0.077(15) 0.001(14) C373 0.13(2) 0.039(10) 0.106(18) 0.031(11) 0.016(15) -0.016(12) C372 0.060(15) 0.10(2) 0.22(4) 0.09(2) -0.022(18) -0.007(14) C389 0.096(16) 0.051(11) 0.078(13) -0.020(10) 0.020(11) 0.003(10) C9A 0.088(15) 0.038(11) 0.108(17) -0.015(11) -0.031(14) 0.014(11) C383 0.30(5) 0.033(11) 0.12(2) -0.004(12) 0.12(3) -0.008(18) C403 0.090(11) 0.101(19) 0.16(2) 0.080(18) 0.002(14) -0.007(13) C14A 0.085(18) 0.091(19) 0.11(2) -0.050(16) 0.034(15) 0.008(15) C404 0.21(3) 0.070(16) 0.082(17) -0.022(14) 0.07(2) -0.047(19) C368 0.082(17) 0.11(2) 0.16(3) 0.07(2) 0.013(17) 0.019(15) C371 0.078(16) 0.11(2) 0.15(3) 0.09(2) -0.005(16) -0.022(15) C359 0.12(2) 0.083(16) 0.098(18) 0.062(15) 0.028(15) 0.001(15) C402 0.086(11) 0.13(2) 0.14(2) 0.077(19) -0.005(13) -0.010(14) C382 0.21(3) 0.033(10) 0.064(13) -0.003(9) 0.053(16) -0.012(14) C330 0.11(2) 0.063(13) 0.078(14) 0.030(11) 0.030(13) 0.005(13) C358 0.084(15) 0.097(18) 0.100(17) 0.051(15) 0.030(13) -0.003(13) C15A 0.13(3) 0.10(2) 0.11(2) 0.041(19) 0.06(2) -0.02(2) C401 0.080(11) 0.11(2) 0.17(2) 0.088(19) 0.020(14) 0.006(13) C408 0.16(3) 0.11(2) 0.078(17) 0.027(16) 0.030(19) 0.03(2) C369 0.062(13) 0.11(2) 0.13(2) 0.077(18) 0.004(13) -0.015(13) C407 0.18(3) 0.10(2) 0.11(2) 0.051(18) 0.07(2) 0.01(2) C391 0.14(3) 0.14(3) 0.10(2) 0.09(2) 0.039(18) 0.02(2) C400 0.079(11) 0.16(3) 0.21(3) 0.13(3) 0.008(15) 0.000(16) C392 0.13(2) 0.15(3) 0.101(19) 0.10(2) 0.049(17) 0.022(19) I410 0.341(19) 0.047(4) 0.057(4) -0.026(3) 0.103(7) -0.055(6) Zn45 0.116(2) 0.0299(10) 0.0385(11) 0.0047(8) 0.0404(12) 0.0042(13) I409 0.211(13) 0.062(5) 0.039(3) 0.030(3) 0.070(4) 0.036(4) I406 0.219(11) 0.051(3) 0.042(4) -0.011(3) -0.009(6) -0.003(4) Zn43 0.23(2) 0.051(10) 0.034(9) 0.013(7) 0.045(10) 0.009(11) I405 0.132(9) 0.136(11) 0.106(10) -0.022(7) 0.050(7) 0.011(7) I414 0.133(6) 0.071(5) 0.246(12) 0.078(6) -0.090(7) -0.035(4) Zn47 0.100(9) 0.041(5) 0.165(16) 0.018(8) -0.050(9) 0.004(5) I413 0.123(6) 0.087(5) 0.220(11) -0.072(6) -0.036(6) 0.033(4) I304 0.108(3) 0.0225(12) 0.0743(18) -0.0029(11) 0.0301(16) -0.0015(10) Zn32 0.091(4) 0.015(2) 0.044(3) 0.0029(18) 0.029(2) 0.0079(19) I303 0.095(2) 0.0533(15) 0.0368(14) 0.0165(10) 0.0288(13) 0.0153(13) I418 0.264(13) 0.049(3) 0.093(5) -0.014(2) 0.026(5) -0.016(4) Zn49 0.145(13) 0.041(6) 0.045(7) -0.008(5) 0.002(6) 0.025(6) I417 0.126(7) 0.144(9) 0.104(5) -0.020(4) 0.042(4) 0.033(4) I416 0.198(9) 0.087(5) 0.286(14) -0.118(7) 0.179(10) -0.073(6) Zn48 0.151(12) 0.037(5) 0.070(7) 0.011(5) 0.076(8) 0.024(6) I415 0.42(2) 0.182(9) 0.107(6) 0.109(7) 0.155(9) 0.237(13) I402 0.074(5) 0.024(3) 0.097(9) 0.013(5) -0.001(6) 0.005(2) Zn41 0.076(13) 0.013(7) 0.093(15) 0.010(7) 0.001(10) -0.001(7) I401 0.092(5) 0.038(5) 0.102(9) -0.027(5) 0.014(6) -0.008(4) I502 0.22(2) 0.153(16) 0.120(12) 0.014(11) 0.105(14) 0.017(13) I501 0.28(3) 0.192(19) 0.148(15) 0.081(15) 0.136(17) 0.065(18) Zn51 0.28(6) 0.12(3) 0.18(5) 0.06(3) 0.14(4) 0.03(3) I412 0.178(6) 0.040(3) 0.053(4) -0.004(2) 0.018(3) -0.004(3) Zn46 0.090(6) 0.040(7) 0.049(7) 0.004(5) 0.004(5) 0.019(5) I411 0.075(3) 0.148(7) 0.061(4) -0.043(4) 0.009(2) 0.022(3) Zn44 0.141(17) 0.066(13) 0.045(8) 0.020(7) 0.044(9) 0.018(11) I408 0.063(5) 0.017(4) 0.073(5) 0.011(3) -0.015(3) -0.007(2) I407 0.24(2) 0.101(10) 0.087(6) 0.019(5) 0.098(10) 0.037(8) C4B 0.14(2) 0.124(18) 0.036(15) 0.023(15) 0.062(16) 0.018(15) O3B 0.18(3) 0.11(2) 0.063(18) 0.038(18) 0.035(19) 0.02(2) C6B 0.13(2) 0.14(2) 0.07(2) 0.00(2) 0.06(2) 0.018(17) C2B 0.13(2) 0.119(19) 0.08(2) 0.03(2) 0.07(2) 0.01(2) C5B 0.14(2) 0.13(2) 0.037(16) 0.008(17) 0.063(16) 0.021(16) C3B 0.13(2) 0.12(2) 0.08(2) 0.02(2) 0.05(2) 0.013(18) C12B 0.16(3) 0.11(2) 0.068(17) 0.032(15) 0.023(18) 0.01(2) C11B 0.14(3) 0.11(2) 0.11(3) 0.029(18) 0.01(2) 0.02(2) C1B 0.13(3) 0.13(2) 0.08(2) 0.01(2) 0.07(2) 0.01(2) C7B 0.16(2) 0.120(19) 0.072(17) 0.036(15) 0.038(17) 0.014(18) C15B 0.19(6) 0.15(5) 0.08(2) 0.01(3) 0.04(3) 0.01(5) C821 0.06(2) 0.14(3) 0.09(2) -0.071(19) 0.022(16) -0.03(2) C820 0.06(2) 0.14(3) 0.066(19) -0.063(19) 0.021(15) -0.033(19) C819 0.11(3) 0.14(3) 0.07(2) -0.056(19) 0.00(2) -0.05(2) C824 0.10(3) 0.15(3) 0.08(2) -0.042(19) -0.001(19) -0.05(2) C823 0.09(3) 0.15(3) 0.09(2) -0.03(2) 0.017(19) -0.04(2) C822 0.08(2) 0.14(3) 0.09(2) -0.06(2) 0.035(18) -0.02(2) C802 0.11(2) 0.09(2) 0.09(2) -0.054(19) -0.025(16) 0.045(19) C801 0.11(2) 0.10(2) 0.10(2) -0.047(19) -0.023(17) 0.04(2) C806 0.12(2) 0.10(3) 0.09(2) -0.034(19) -0.022(17) 0.03(2) C805 0.12(2) 0.08(2) 0.092(19) -0.027(18) -0.026(16) 0.034(19) C804 0.10(2) 0.057(19) 0.085(19) -0.036(15) -0.026(15) 0.054(16) C803 0.11(2) 0.08(2) 0.097(19) -0.050(17) -0.029(16) 0.041(18) C829 0.12(3) 0.13(3) 0.09(3) 0.04(2) 0.08(2) 0.05(3) C828 0.12(3) 0.14(3) 0.10(3) 0.01(3) 0.08(2) 0.05(3) C827 0.13(3) 0.14(3) 0.14(3) 0.01(3) 0.07(3) 0.05(3) C826 0.13(3) 0.14(3) 0.14(3) 0.01(3) 0.07(3) 0.05(3) C825 0.13(3) 0.13(3) 0.12(3) 0.03(3) 0.07(2) 0.05(3) C830 0.12(2) 0.13(3) 0.08(3) 0.05(2) 0.08(2) 0.05(3) C808 0.12(3) 0.14(3) 0.07(2) 0.003(17) -0.008(19) -0.04(2) C807 0.12(3) 0.15(3) 0.08(2) 0.02(2) 0.006(18) -0.02(2) C812 0.10(2) 0.13(2) 0.050(16) 0.008(15) 0.037(15) -0.014(19) C811 0.09(2) 0.11(2) 0.038(14) 0.000(13) 0.034(13) -0.026(19) C810 0.10(2) 0.12(2) 0.052(17) -0.015(16) 0.018(14) -0.026(19) C809 0.13(3) 0.12(3) 0.07(2) -0.008(16) -0.001(19) -0.05(2) C833 0.08(3) 0.15(4) 0.11(3) 0.04(3) 0.04(3) 0.03(3) C1O 0.08(3) 0.15(4) 0.11(3) 0.03(3) 0.02(3) 0.04(3) C832 0.09(3) 0.16(4) 0.11(3) 0.03(3) 0.03(3) 0.03(3) C831 0.10(3) 0.16(4) 0.11(3) 0.03(3) 0.04(3) 0.02(3) C835 0.07(3) 0.16(4) 0.12(3) 0.03(3) 0.06(3) 0.01(3) C834 0.08(3) 0.15(4) 0.12(3) 0.03(3) 0.05(3) 0.03(3) C815 0.18(4) 0.18(4) 0.05(2) -0.01(3) 0.01(2) 0.01(3) C814 0.19(4) 0.18(4) 0.06(2) 0.00(3) 0.02(2) 0.02(3) C813 0.21(4) 0.18(4) 0.09(3) 0.00(3) 0.02(3) 0.02(3) C818 0.22(4) 0.16(4) 0.06(3) 0.00(3) 0.02(3) 0.02(3) C817 0.21(4) 0.16(4) 0.07(3) 0.00(3) 0.01(3) 0.01(3) C816 0.19(4) 0.16(3) 0.05(2) 0.00(2) -0.01(2) 0.02(3) C10B 0.13(3) 0.11(3) 0.13(3) 0.04(2) 0.01(3) 0.02(2) C13B 0.16(3) 0.15(3) 0.044(18) -0.01(2) 0.043(19) 0.04(2) O2B 0.23(4) 0.17(3) 0.11(2) 0.03(2) 0.08(2) 0.00(3) C9B 0.13(3) 0.12(2) 0.13(3) 0.05(2) 0.03(3) 0.02(2) O1B 0.18(3) 0.26(6) 0.043(18) 0.04(3) 0.03(2) 0.05(3) C8B 0.17(3) 0.13(2) 0.10(2) 0.044(19) 0.05(2) 0.01(2) C14B 0.26(7) 0.27(7) 0.13(4) 0.07(5) 0.09(4) 0.00(6) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist 0 0 -1 0.0594 0 0 1 0.0243 -2 1 -1 0.1000 2 1 2 0.0802 -2 0 1 0.0247 2 0 -1 0.0285 2 -1 2 0.0662 2 0 1 0.0347 -2 -1 -1 0.1130 0 1 0 0.1003 -1 0 -1 0.0867 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 I309 Zn35 I310 127.1(7) . . ? N317 Zn35 I309 103.9(7) . . ? N317 Zn35 I310 107.0(6) . . ? N317 Zn35 N323 100.6(8) . 6_566 ? N323 Zn35 I309 108.5(7) 6_566 . ? N323 Zn35 I310 106.6(7) 6_566 . ? I305 Zn33 I306 125.0(2) . . ? N307 Zn33 I306 106.8(5) . . ? N307 Zn33 I305 106.1(5) . . ? N306 Zn33 I306 107.7(5) . . ? N306 Zn33 I305 107.3(5) . . ? N306 Zn33 N307 101.5(5) . . ? I307 Zn34 I308 121.9(3) . . ? N313 Zn34 I307 107.8(4) . . ? N313 Zn34 I308 108.6(5) . . ? N312 Zn34 I307 108.5(4) . . ? N312 Zn34 I308 106.7(4) . . ? N312 Zn34 N313 101.4(6) . . ? I403 Zn42 I404 126.8(8) . . ? N305 Zn42 I403 106.5(8) . . ? N305 Zn42 I404 107.1(8) . . ? N311 Zn42 I403 103.9(9) 6_576 . ? N311 Zn42 I404 105.7(9) 6_576 . ? N311 Zn42 N305 104.7(10) 6_576 . ? I312 Zn36 I311 124.7(5) . . ? N319 Zn36 I312 106.6(6) . . ? N319 Zn36 I311 108.3(7) . . ? N318 Zn36 I312 108.2(6) . . ? N318 Zn36 I311 104.8(7) . . ? N318 Zn36 N319 101.9(7) . . ? I317 Zn39 I318 124.0(5) . . ? N330 Zn39 I317 107.8(7) . . ? N330 Zn39 I318 109.1(6) . . ? N331 Zn39 I317 108.6(7) . . ? N331 Zn39 I318 103.8(7) . . ? N331 Zn39 N330 101.1(8) . . ? I301 Zn31 I302 120.4(5) . . ? N336 Zn31 I302 104.6(7) 3_566 . ? N336 Zn31 I301 109.2(8) 3_566 . ? N301 Zn31 I302 111.6(7) . . ? N301 Zn31 I301 106.4(7) . . ? N301 Zn31 N336 103.4(9) . 3_566 ? I313 Zn37 I314 121.1(3) . . ? N325 Zn37 I314 110.4(6) . . ? N325 Zn37 I313 107.0(6) . . ? N324 Zn37 I314 101.9(7) . . ? N324 Zn37 I313 114.2(9) . . ? N324 Zn37 N325 100.3(8) . . ? I316 Zn38 I315 127.98(18) . . ? N329 Zn38 I315 107.3(6) . . ? N329 Zn38 I316 106.0(5) . . ? N335 Zn38 I315 110.7(9) 6_556 . ? N335 Zn38 I316 103.6(8) 6_556 . ? N335 Zn38 N329 96.9(7) 6_556 . ? C325 N310 C326 115.8(16) . . ? C343 N316 C344 113.7(11) . . ? C344 N314 C342 118.3(12) . . ? C307 N304 C308 113.9(14) . . ? C347 N317 Zn35 122.4(11) . . ? C347 N317 C348 116.1(13) . . ? C347 N317 Zn45 121.8(11) . . ? C348 N317 Zn35 121.0(11) . . ? C348 N317 Zn45 121.2(12) . . ? C324 N308 C326 115.7(14) . . ? C379 N328 C380 113.3(14) . . ? C343 N315 C342 113.3(12) . . ? C355 N319 Zn36 125.7(16) . . ? C355 N319 C359 116.0(17) . . ? C355 N319 Zn46 123.7(16) . . ? C355 N319 Zn56 144(2) . . ? C359 N319 Zn36 118.2(12) . . ? C359 N319 Zn46 120.2(12) . . ? C359 N319 Zn56 100.3(16) . . ? C308 N302 C306 115.9(13) . . ? C341 N313 Zn34 120.3(10) . . ? C341 N313 Zn44 119.6(10) . . ? C337 N313 Zn34 123.2(10) . . ? C337 N313 C341 116.5(13) . . ? C337 N313 Zn44 123.9(11) . . ? C365 N323 Zn35 123.4(13) . 6_565 ? C366 N323 Zn35 117.7(11) . 6_565 ? C366 N323 C365 118.8(15) . . ? C324 N309 C325 113.4(16) . . ? C378 N326 C380 115.5(15) . . ? C360 N321 C361 113.6(15) . . ? C323 N307 Zn33 119.1(10) . . ? C323 N307 Zn43 123.3(11) . . ? C319 N307 Zn33 125.2(13) . . ? C319 N307 C323 115.5(15) . . ? C319 N307 Zn43 120.9(14) . . ? C361 N322 C362 114.5(14) . . ? C312 N305 Zn42 125.3(12) . . ? C312 N305 Zn32 121.5(11) . . ? C311 N305 Zn42 116.9(12) . . ? C311 N305 C312 117.6(15) . . ? C311 N305 Zn32 120.0(11) . . ? C336 N312 Zn34 124.1(13) . . ? C336 N312 Zn44 124.0(14) . . ? C332 N312 Zn34 118.3(13) . . ? C332 N312 C336 117.5(19) . . ? C332 N312 Zn44 118.4(13) . . ? C354 N318 Zn36 122.2(12) . . ? C354 N318 Zn46 124.0(12) . . ? C354 N318 Zn56 110(2) . . ? C350 N318 Zn36 120.9(13) . . ? C350 N318 C354 116.9(15) . . ? C350 N318 Zn46 119.0(13) . . ? C350 N318 Zn56 132(2) . . ? C318 N306 Zn33 121.9(11) . . ? C318 N306 Zn43 125.3(12) . . ? C314 N306 Zn33 121.6(10) . . ? C314 N306 C318 116.5(13) . . ? C314 N306 Zn43 118.0(10) . . ? C353 C352 C344 121.0(13) . . ? C353 C352 C351 119.7(13) . . ? C351 C352 C344 119.3(13) . . ? N314 C342 N315 122.7(13) . . ? N314 C342 C339 120.3(13) . . ? N315 C342 C339 116.9(12) . . ? C335 C334 C326 120.5(14) . . ? C335 C334 C333 118.1(18) . . ? C333 C334 C326 121.4(15) . . ? C8A O2A C14A 117.6(19) . . ? C379 N327 C378 113.7(14) . . ? C402 N336 Zn31 124.8(17) . 3_434 ? C402 N336 C401 120(2) . . ? C402 N336 Zn41 120.8(17) . 3_434 ? C402 N336 Zn51 102.4(19) . 3_434 ? C401 N336 Zn31 114.9(17) . 3_434 ? C401 N336 Zn41 119.3(17) . 3_434 ? C401 N336 Zn51 138(2) . 3_434 ? N321 C361 C363 115.9(15) . . ? N322 C361 N321 125.7(15) . . ? N322 C361 C363 118.4(14) . . ? C307 N303 C306 113.6(13) . . ? C396 N333 C398 113.6(19) . . ? C12A O3A C15A 117(2) . . ? N310 C326 C334 118.7(15) . . ? N308 C326 N310 124.2(19) . . ? N308 C326 C334 117.1(15) . . ? C304 C303 C306 124.6(14) . . ? C304 C303 C302 116.6(15) . . ? C302 C303 C306 118.8(14) . . ? C322 C321 C324 120.4(18) . . ? C322 C321 C320 117.1(17) . . ? C320 C321 C324 122.4(16) . . ? N310 C325 N309 125.1(16) . . ? N310 C325 C327 121.4(17) . . ? N309 C325 C327 113.5(18) . . ? N308 C324 N309 125.6(15) . . ? N308 C324 C321 117.5(14) . . ? N309 C324 C321 116.9(16) . . ? N317 C347 H347 118.2 . . ? N317 C347 C346 123.6(14) . . ? C346 C347 H347 118.2 . . ? C301 N301 Zn31 117.7(13) . . ? C301 N301 C305 118.6(15) . . ? C301 N301 Zn41 122.6(14) . . ? C301 N301 Zn51 137.7(19) . . ? C305 N301 Zn31 123.5(13) . . ? C305 N301 Zn41 118.5(13) . . ? C305 N301 Zn51 102.2(17) . . ? Zn42 N311 Zn32 3.5(6) 6_575 6_575 ? C329 N311 Zn42 124.1(16) . 6_575 ? C329 N311 Zn32 120.9(15) . 6_575 ? C330 N311 Zn42 115.7(14) . 6_575 ? C330 N311 C329 118.5(17) . . ? C330 N311 Zn32 119.2(13) . 6_575 ? N316 C344 C352 115.3(12) . . ? N314 C344 N316 124.0(11) . . ? N314 C344 C352 120.7(12) . . ? N316 C343 C345 116.3(12) . . ? N315 C343 N316 127.8(12) . . ? N315 C343 C345 115.8(11) . . ? C13A O1A H1A 109.5 . . ? C349 C345 C343 120.5(13) . . ? C346 C345 C343 121.5(13) . . ? C346 C345 C349 118.1(13) . . ? C390 N330 Zn39 123.0(14) . . ? C390 N330 Zn49 124.2(14) . . ? C386 N330 Zn39 122.0(15) . . ? C386 N330 C390 114.9(18) . . ? C386 N330 Zn49 120.8(14) . . ? C339 C338 H338 121.3 . . ? C337 C338 H338 121.3 . . ? C337 C338 C339 117.5(13) . . ? C363 C367 H367 120.8 . . ? C366 C367 H367 120.8 . . ? C366 C367 C363 118.3(17) . . ? C367 C363 C361 120.2(15) . . ? C364 C363 C361 122.9(13) . . ? C364 C363 C367 116.9(14) . . ? C398 N334 C397 115.3(19) . . ? N328 C379 N327 128.3(15) . . ? N328 C379 C381 116.2(15) . . ? N327 C379 C381 115.2(14) . . ? C363 C364 H364 118.8 . . ? C365 C364 C363 122.4(15) . . ? C365 C364 H364 118.8 . . ? C338 C339 C342 122.7(12) . . ? C340 C339 C342 118.0(13) . . ? C340 C339 C338 119.3(14) . . ? C362 N320 C360 114.8(15) . . ? N304 C307 N303 127.7(13) . . ? N304 C307 C309 119.2(14) . . ? N303 C307 C309 113.0(13) . . ? N317 C348 H348 118.5 . . ? N317 C348 C349 122.9(15) . . ? C349 C348 H348 118.5 . . ? N319 C355 H355 118.3 . . ? N319 C355 C356 123(2) . . ? C356 C355 H355 118.3 . . ? C8A C7A C4A 120.5(14) . . ? C8A C7A C12A 119.9(15) . . ? C12A C7A C4A 119.5(15) . . ? C377 N325 Zn37 122.2(13) . . ? C377 N325 Zn47 110.2(14) . . ? C377 N325 Zn57 90.8(15) . . ? C373 N325 Zn37 117.2(17) . . ? C373 N325 C377 120.6(19) . . ? C373 N325 Zn47 129.1(18) . . ? C373 N325 Zn57 148(2) . . ? N307 C323 H323 118.6 . . ? N307 C323 C322 122.9(16) . . ? C322 C323 H323 118.6 . . ? C345 C349 H349 120.0 . . ? C348 C349 C345 120.0(13) . . ? C348 C349 H349 120.0 . . ? C384 N329 Zn38 120.8(13) . . ? C384 N329 C383 121(2) . . ? C384 N329 Zn48 108.0(15) . . ? C384 N329 Zn58 119(2) . . ? C383 N329 Zn38 115.3(17) . . ? C383 N329 Zn48 129.1(17) . . ? C383 N329 Zn58 108(2) . . ? N302 C306 N303 123.8(15) . . ? N302 C306 C303 118.9(13) . . ? N303 C306 C303 116.9(13) . . ? C395 N331 Zn39 129.2(16) . . ? C395 N331 C391 116.6(19) . . ? C395 N331 Zn49 128.3(16) . . ? C391 N331 Zn39 114.2(14) . . ? C391 N331 Zn49 115.1(14) . . ? C339 C340 H340 120.9 . . ? C341 C340 C339 118.2(15) . . ? C341 C340 H340 120.9 . . ? C356 C357 C360 121.0(15) . . ? C356 C357 C358 116.2(17) . . ? C358 C357 C360 122.7(18) . . ? N304 C308 C316 114.3(14) . . ? N302 C308 N304 124.8(15) . . ? N302 C308 C316 120.8(14) . . ? N313 C341 C340 123.2(14) . . ? N313 C341 H341 118.4 . . ? C340 C341 H341 118.4 . . ? C355 C356 C357 121.5(16) . . ? C355 C356 H356 119.2 . . ? C357 C356 H356 119.2 . . ? N323 C365 H365 119.8 . . ? C364 C365 N323 120.3(18) . . ? C364 C365 H365 119.8 . . ? N322 C362 C370 116.4(16) . . ? N320 C362 N322 125.0(17) . . ? N320 C362 C370 118.6(15) . . ? N301 C301 H301 118.3 . . ? N301 C301 C302 123.3(16) . . ? C302 C301 H301 118.3 . . ? C352 C353 H353 121.6 . . ? C352 C353 C354 116.8(14) . . ? C354 C353 H353 121.6 . . ? N318 C354 C353 124.6(16) . . ? N318 C354 H354 117.7 . . ? C353 C354 H354 117.7 . . ? C397 N332 C396 112.5(18) . . ? C309 C313 H313 121.2 . . ? C312 C313 H313 121.2 . . ? C312 C313 C309 117.7(14) . . ? C387 C388 C380 122.4(16) . . ? C387 C388 C389 114.6(18) . . ? C389 C388 C380 123.0(17) . . ? C374 C375 C378 122.5(17) . . ? C376 C375 C378 120.1(19) . . ? C376 C375 C374 117.4(19) . . ? C321 C322 H322 120.1 . . ? C323 C322 C321 119.7(19) . . ? C323 C322 H322 120.1 . . ? N326 C378 N327 123.6(16) . . ? N326 C378 C375 121.6(17) . . ? N327 C378 C375 114.5(15) . . ? N328 C380 C388 115.2(15) . . ? N326 C380 N328 125.4(15) . . ? N326 C380 C388 119.4(15) . . ? C334 C335 H335 120.8 . . ? C336 C335 C334 118.4(17) . . ? C336 C335 H335 120.8 . . ? N313 C337 C338 125.4(13) . . ? N313 C337 H337 117.3 . . ? C338 C337 H337 117.3 . . ? N312 C336 C335 124.4(18) . . ? N312 C336 H336 117.8 . . ? C335 C336 H336 117.8 . . ? N334 C397 C399 115.5(19) . . ? N332 C397 N334 127(2) . . ? N332 C397 C399 117.3(18) . . ? C352 C351 H351 120.6 . . ? C350 C351 C352 118.8(16) . . ? C350 C351 H351 120.6 . . ? C328 C327 C325 126.8(19) . . ? C328 C327 C331 117.2(17) . . ? C331 C327 C325 116(2) . . ? C315 C316 C308 118.6(15) . . ? C317 C316 C308 123.6(15) . . ? C317 C316 C315 117.4(15) . . ? C316 C315 H315 120.8 . . ? C316 C315 C314 118.4(15) . . ? C314 C315 H315 120.8 . . ? C371 C370 C362 124.5(19) . . ? C369 C370 C362 120.5(17) . . ? C369 C370 C371 115(2) . . ? C4A C3A H3A 119.9 . . ? C2A C3A H3A 119.9 . . ? C2A C3A C4A 120.3(13) . . ? C347 C346 H346 120.5 . . ? C345 C346 C347 119.0(14) . . ? C345 C346 H346 120.5 . . ? N306 C318 H318 118.6 . . ? N306 C318 C317 122.9(17) . . ? C317 C318 H318 118.6 . . ? C6A C1A H1AA 120.3 . . ? C2A C1A H1AA 120.3 . . ? C2A C1A C6A 119.3(13) . . ? C385 C381 C379 121.4(16) . . ? C382 C381 C379 119.7(16) . . ? C382 C381 C385 118.9(17) . . ? N306 C314 C315 123.9(13) . . ? N306 C314 H314 118.1 . . ? C315 C314 H314 118.1 . . ? C372 N324 Zn37 128.1(17) . . ? C372 N324 C368 117(2) . . ? C372 N324 Zn47 118.8(18) . . ? C372 N324 Zn57 104(2) . . ? C368 N324 Zn37 114.9(19) . . ? C368 N324 Zn47 124.3(18) . . ? C368 N324 Zn57 137(2) . . ? C327 C328 H328 119.8 . . ? C327 C328 C329 120.3(19) . . ? C329 C328 H328 119.8 . . ? C334 C333 H333 120.6 . . ? C332 C333 C334 118.9(18) . . ? C332 C333 H333 120.6 . . ? C313 C309 C307 120.7(13) . . ? C310 C309 C307 119.4(15) . . ? C310 C309 C313 119.9(14) . . ? N307 C319 H319 117.2 . . ? N307 C319 C320 126(2) . . ? C320 C319 H319 117.2 . . ? C394 C393 C396 123.1(17) . . ? C392 C393 C396 123(2) . . ? C392 C393 C394 114(2) . . ? N333 C398 C406 115(2) . . ? N334 C398 N333 123.8(18) . . ? N334 C398 C406 120(2) . . ? C3A C4A C7A 118.5(14) . . ? C5A C4A C7A 121.5(14) . . ? C5A C4A C3A 120.0(12) . . ? N312 C332 C333 122.7(18) . . ? N312 C332 H332 118.7 . . ? C333 C332 H332 118.7 . . ? C1A C6A H6A 119.2 . . ? C1A C6A C5A 121.6(13) . . ? C5A C6A H6A 119.2 . . ? C381 C385 H385 120.7 . . ? C381 C385 C384 118.6(17) . . ? C384 C385 H385 120.7 . . ? C303 C304 H304 120.0 . . ? C303 C304 C305 119.9(16) . . ? C305 C304 H304 120.0 . . ? C403 C399 C397 124(2) . . ? C403 C399 C400 114(2) . . ? C400 C399 C397 123(2) . . ? Zn38 N335 Zn48 31.2(4) 6 6 ? Zn38 N335 Zn58 14.9(9) 6 6 ? C404 N335 Zn38 119(2) . 6 ? C404 N335 C408 123(3) . . ? C404 N335 Zn48 150(2) . 6 ? C404 N335 Zn58 105(2) . 6 ? C408 N335 Zn38 116(2) . 6 ? C408 N335 Zn48 85(2) . 6 ? C408 N335 Zn58 130(2) . 6 ? Zn48 N335 Zn58 45.8(11) 6 6 ? N311 C329 C328 123(2) . . ? N311 C329 H329 118.4 . . ? C328 C329 H329 118.4 . . ? N323 C366 C367 123.0(17) . . ? N323 C366 H366 118.5 . . ? C367 C366 H366 118.5 . . ? C4A C5A C13A 119.7(13) . . ? C6A C5A C4A 118.7(12) . . ? C6A C5A C13A 121.5(14) . . ? C388 C387 H387 119.6 . . ? C386 C387 C388 120.8(18) . . ? C386 C387 H387 119.6 . . ? N333 C396 N332 127.4(19) . . ? N333 C396 C393 117.2(19) . . ? N332 C396 C393 115.3(17) . . ? C3A C2A C1A 120.0(13) . . ? C3A C2A H2A 120.0 . . ? C1A C2A H2A 120.0 . . ? N321 C360 N320 126.4(16) . . ? N321 C360 C357 117.4(16) . . ? N320 C360 C357 116.0(14) . . ? N318 C350 C351 122.9(17) . . ? N318 C350 H350 118.5 . . ? C351 C350 H350 118.5 . . ? C321 C320 H320 120.5 . . ? C319 C320 C321 119.1(19) . . ? C319 C320 H320 120.5 . . ? N330 C390 H390 116.8 . . ? N330 C390 C389 126(2) . . ? C389 C390 H390 116.8 . . ? N301 C305 C304 120.9(16) . . ? N301 C305 H305 119.5 . . ? C304 C305 H305 119.5 . . ? N329 C384 C385 119.6(19) . . ? N329 C384 H384 120.2 . . ? C385 C384 H384 120.2 . . ? O2A C8A C7A 117.0(14) . . ? O2A C8A C9A 122.1(16) . . ? C7A C8A C9A 120.9(16) . . ? N305 C312 C313 122.5(16) . . ? N305 C312 H312 118.7 . . ? C313 C312 H312 118.7 . . ? N331 C395 H395 116.9 . . ? N331 C395 C394 126(2) . . ? C394 C395 H395 116.9 . . ? C316 C317 C318 120.5(17) . . ? C316 C317 H317 119.7 . . ? C318 C317 H317 119.7 . . ? C303 C302 H302 119.9 . . ? C301 C302 C303 120.2(16) . . ? C301 C302 H302 119.9 . . ? C375 C374 H374 118.7 . . ? C373 C374 C375 123(2) . . ? C373 C374 H374 118.7 . . ? C405 C406 C398 124(2) . . ? C405 C406 C407 113(2) . . ? C407 C406 C398 123(3) . . ? N325 C377 H377 119.6 . . ? N325 C377 C376 120.7(18) . . ? C376 C377 H377 119.6 . . ? N305 C311 H311 117.8 . . ? N305 C311 C310 124.5(16) . . ? C310 C311 H311 117.8 . . ? O3A C12A C7A 115.5(14) . . ? O3A C12A C11A 125.6(18) . . ? C11A C12A C7A 118.9(19) . . ? C12A C11A H11A 119.6 . . ? C10A C11A C12A 120.9(19) . . ? C10A C11A H11A 119.6 . . ? C375 C376 C377 117(2) . . ? C375 C376 H376 121.6 . . ? C377 C376 H376 121.6 . . ? C406 C405 H405 118.3 . . ? C404 C405 C406 123(3) . . ? C404 C405 H405 118.3 . . ? C393 C394 H394 119.5 . . ? C395 C394 C393 121(2) . . ? C395 C394 H394 119.5 . . ? C327 C331 H331 120.7 . . ? C330 C331 C327 119(2) . . ? C330 C331 H331 120.7 . . ? N330 C386 C387 124(2) . . ? N330 C386 H386 117.9 . . ? C387 C386 H386 117.9 . . ? O1A C13A C5A 114.1(15) . . ? O1A C13A H13A 108.7 . . ? O1A C13A H13B 108.7 . . ? C5A C13A H13A 108.7 . . ? C5A C13A H13B 108.7 . . ? H13A C13A H13B 107.6 . . ? C11A C10A H10A 119.8 . . ? C11A C10A C9A 120.4(16) . . ? C9A C10A H10A 119.8 . . ? C309 C310 H310 121.1 . . ? C311 C310 C309 117.9(17) . . ? C311 C310 H310 121.1 . . ? N325 C373 C374 122(3) . . ? N325 C373 H373 119.1 . . ? C374 C373 H373 119.1 . . ? N324 C372 H372 116.9 . . ? N324 C372 C371 126(2) . . ? C371 C372 H372 116.9 . . ? C388 C389 H389 120.5 . . ? C390 C389 C388 119(2) . . ? C390 C389 H389 120.5 . . ? C8A C9A H9A 120.5 . . ? C10A C9A C8A 118.9(15) . . ? C10A C9A H9A 120.5 . . ? N329 C383 H383 119.0 . . ? N329 C383 C382 122(2) . . ? C382 C383 H383 119.0 . . ? C399 C403 H403 119.7 . . ? C402 C403 C399 121(2) . . ? C402 C403 H403 119.7 . . ? O2A C14A H14A 109.5 . . ? O2A C14A H14B 109.5 . . ? O2A C14A H14C 109.5 . . ? H14A C14A H14B 109.5 . . ? H14A C14A H14C 109.5 . . ? H14B C14A H14C 109.5 . . ? N335 C404 C405 121(3) . . ? N335 C404 H404 119.6 . . ? C405 C404 H404 119.6 . . ? N324 C368 H368 118.9 . . ? N324 C368 C369 122(2) . . ? C369 C368 H368 118.9 . . ? C370 C371 H371 120.2 . . ? C372 C371 C370 120(2) . . ? C372 C371 H371 120.2 . . ? N319 C359 H359 117.7 . . ? N319 C359 C358 125(2) . . ? C358 C359 H359 117.7 . . ? N336 C402 C403 125(2) . . ? N336 C402 H402 117.3 . . ? C403 C402 H402 117.3 . . ? C381 C382 C383 118.8(19) . . ? C381 C382 H382 120.6 . . ? C383 C382 H382 120.6 . . ? N311 C330 C331 122(2) . . ? N311 C330 H330 119.1 . . ? C331 C330 H330 119.1 . . ? C357 C358 H358 121.0 . . ? C359 C358 C357 118(2) . . ? C359 C358 H358 121.0 . . ? O3A C15A H15A 109.5 . . ? O3A C15A H15B 109.5 . . ? O3A C15A H15C 109.5 . . ? H15A C15A H15B 109.5 . . ? H15A C15A H15C 109.5 . . ? H15B C15A H15C 109.5 . . ? N336 C401 H401 120.0 . . ? N336 C401 C400 120(2) . . ? C400 C401 H401 120.0 . . ? N335 C408 H408 122.0 . . ? N335 C408 C407 116(3) . . ? N335 C408 Zn48 62.9(19) . 6 ? C407 C408 H408 122.0 . . ? C407 C408 Zn48 179(3) . 6 ? C370 C369 H369 119.8 . . ? C368 C369 C370 120(2) . . ? C368 C369 H369 119.8 . . ? C406 C407 C408 123(3) . . ? C406 C407 H407 118.4 . . ? C408 C407 H407 118.4 . . ? N331 C391 H391 120.1 . . ? C392 C391 N331 120(2) . . ? C392 C391 H391 120.1 . . ? C399 C400 H400 119.6 . . ? C401 C400 C399 121(2) . . ? C401 C400 H400 119.6 . . ? C393 C392 H392 118.6 . . ? C391 C392 C393 123(3) . . ? C391 C392 H392 118.6 . . ? N317 Zn45 N323 99.5(10) . 6_566 ? N317 Zn45 I410 107.9(8) . . ? N317 Zn45 I409 107.5(8) . . ? N323 Zn45 I410 108.9(9) 6_566 . ? N323 Zn45 I409 109.0(9) 6_566 . ? I409 Zn45 I410 121.7(11) . . ? N307 Zn43 I406 110.9(8) . . ? N307 Zn43 I405 111.5(9) . . ? N306 Zn43 N307 103.0(8) . . ? N306 Zn43 I406 99.1(8) . . ? N306 Zn43 I405 105.2(9) . . ? I405 Zn43 I406 124.0(7) . . ? N325 Zn47 I414 116.6(8) . . ? N325 Zn47 I413 99.2(7) . . ? N324 Zn47 N325 102.3(9) . . ? N324 Zn47 I414 110.4(9) . . ? N324 Zn47 I413 102.3(9) . . ? I413 Zn47 I414 123.2(6) . . ? N305 Zn32 N311 98.4(6) . 6_576 ? N305 Zn32 I304 109.9(5) . . ? N305 Zn32 I303 103.8(6) . . ? N311 Zn32 I304 104.5(5) 6_576 . ? N311 Zn32 I303 109.4(6) 6_576 . ? I304 Zn32 I303 127.2(3) . . ? N330 Zn49 N331 102.5(7) . . ? N330 Zn49 I418 105.4(7) . . ? N330 Zn49 I417 106.3(7) . . ? N331 Zn49 I418 108.3(8) . . ? N331 Zn49 I417 105.9(7) . . ? I417 Zn49 I418 126.2(5) . . ? N329 Zn48 N335 90.9(8) . 6_556 ? N329 Zn48 C408 97.5(9) . 6_556 ? N329 Zn48 I416 116.6(7) . . ? N329 Zn48 I415 95.8(7) . . ? N335 Zn48 C408 31.8(9) 6_556 6_556 ? N335 Zn48 I416 128.9(9) 6_556 . ? N335 Zn48 I415 88.6(9) 6_556 . ? I416 Zn48 I415 126.5(6) . . ? N336 Zn41 I402 108.0(10) 3_566 . ? N336 Zn41 I401 106.9(10) 3_566 . ? N301 Zn41 N336 103.6(11) . 3_566 ? N301 Zn41 I402 112.3(9) . . ? N301 Zn41 I401 102.8(9) . . ? I401 Zn41 I402 121.7(8) . . ? N325 Zn57 N324 88.6(15) . . ? N325 Zn57 I514 126.0(19) . . ? N325 Zn57 I513 90.3(15) . . ? N324 Zn57 I514 127.1(19) . . ? N324 Zn57 I513 88.5(14) . . ? I514 Zn57 I513 124.6(18) . . ? N336 Zn51 N301 96(2) 3_566 . ? N336 Zn51 I502 127(2) 3_566 . ? N336 Zn51 I501 95(2) 3_566 . ? N301 Zn51 I502 114(3) . . ? N301 Zn51 I501 96.7(15) . . ? I501 Zn51 I502 122(2) . . ? N329 Zn58 N335 84.1(16) . 6_556 ? N329 Zn58 I515 121(3) . . ? N329 Zn58 I516 96(2) . . ? N335 Zn58 I515 133(3) 6_556 . ? N335 Zn58 I516 94.5(19) 6_556 . ? I516 Zn58 I515 118(2) . . ? N319 Zn46 N318 101.6(6) . . ? N319 Zn46 I412 106.0(6) . . ? N319 Zn46 I411 106.1(7) . . ? N318 Zn46 I412 109.3(6) . . ? N318 Zn46 I411 105.9(7) . . ? I412 Zn46 I411 125.4(5) . . ? N319 Zn56 N318 103(3) . . ? N319 Zn56 I512 113(4) . . ? N319 Zn56 I511 103(3) . . ? N318 Zn56 I512 121(4) . . ? N318 Zn56 I511 93(3) . . ? I512 Zn56 I511 120(3) . . ? N313 Zn44 I408 112.3(7) . . ? N313 Zn44 I407 104.8(7) . . ? N312 Zn44 N313 102.5(8) . . ? N312 Zn44 I408 107.7(6) . . ? N312 Zn44 I407 110.1(8) . . ? I408 Zn44 I407 118.4(6) . . ? C5B C4B C7B 120(3) . . ? C3B C4B C5B 121(2) . . ? C3B C4B C7B 119(3) . . ? C12B O3B C15B 116(5) . . ? C5B C6B H6B 120.3 . . ? C1B C6B H6B 120.3 . . ? C1B C6B C5B 119(2) . . ? C3B C2B H2B 120.5 . . ? C3B C2B C1B 119(2) . . ? C1B C2B H2B 120.5 . . ? C4B C5B C13B 119(2) . . ? C6B C5B C4B 119(2) . . ? C6B C5B C13B 121(2) . . ? C4B C3B C2B 119(2) . . ? C4B C3B H3B 120.3 . . ? C2B C3B H3B 120.3 . . ? O3B C12B C11B 120.3(16) . . ? O3B C12B C7B 118.4(16) . . ? C11B C12B C7B 121.1(17) . . ? C12B C11B H11B 120.7 . . ? C12B C11B C10B 118.7(17) . . ? C10B C11B H11B 120.7 . . ? C6B C1B C2B 122(2) . . ? C6B C1B H1B 119.2 . . ? C2B C1B H1B 119.2 . . ? C12B C7B C4B 120(2) . . ? C8B C7B C4B 122(2) . . ? C8B C7B C12B 118.6(17) . . ? O3B C15B H15D 109.5 . . ? O3B C15B H15E 109.5 . . ? O3B C15B H15F 109.5 . . ? H15D C15B H15E 109.5 . . ? H15D C15B H15F 109.5 . . ? H15E C15B H15F 109.5 . . ? H82A C821 H82B 107.9 . . ? C820 C821 H82A 109.2 . . ? C820 C821 H82B 109.2 . . ? C822 C821 H82A 109.2 . . ? C822 C821 H82B 109.2 . . ? C822 C821 C820 112(2) . . ? C821 C820 H82C 109.2 . . ? C821 C820 H82D 109.2 . . ? H82C C820 H82D 107.9 . . ? C819 C820 C821 112.2(17) . . ? C819 C820 H82C 109.2 . . ? C819 C820 H82D 109.2 . . ? C820 C819 H81A 109.3 . . ? C820 C819 H81B 109.3 . . ? C820 C819 C824 111.5(19) . . ? H81A C819 H81B 108.0 . . ? C824 C819 H81A 109.3 . . ? C824 C819 H81B 109.3 . . ? C819 C824 H82E 109.2 . . ? C819 C824 H82F 109.2 . . ? H82E C824 H82F 107.9 . . ? C823 C824 C819 112.1(19) . . ? C823 C824 H82E 109.2 . . ? C823 C824 H82F 109.2 . . ? C824 C823 H82G 109.1 . . ? C824 C823 H82H 109.1 . . ? H82G C823 H82H 107.8 . . ? C822 C823 C824 112.6(18) . . ? C822 C823 H82G 109.1 . . ? C822 C823 H82H 109.1 . . ? C821 C822 H82I 109.3 . . ? C821 C822 H82J 109.3 . . ? C823 C822 C821 111.7(18) . . ? C823 C822 H82I 109.3 . . ? C823 C822 H82J 109.3 . . ? H82I C822 H82J 107.9 . . ? H80A C802 H80B 107.9 . . ? C801 C802 H80A 109.1 . . ? C801 C802 H80B 109.1 . . ? C801 C802 C803 112(2) . . ? C803 C802 H80A 109.1 . . ? C803 C802 H80B 109.1 . . ? C802 C801 H80C 109.5 . . ? C802 C801 H80D 109.5 . . ? C802 C801 C806 110.9(17) . . ? H80C C801 H80D 108.0 . . ? C806 C801 H80C 109.5 . . ? C806 C801 H80D 109.5 . . ? C801 C806 H80E 109.3 . . ? C801 C806 H80F 109.3 . . ? C801 C806 C805 111.5(17) . . ? H80E C806 H80F 108.0 . . ? C805 C806 H80E 109.3 . . ? C805 C806 H80F 109.3 . . ? C806 C805 H80G 109.4 . . ? C806 C805 H80H 109.4 . . ? H80G C805 H80H 108.0 . . ? C804 C805 C806 111.4(17) . . ? C804 C805 H80G 109.4 . . ? C804 C805 H80H 109.4 . . ? C805 C804 H80I 109.6 . . ? C805 C804 H80J 109.6 . . ? H80I C804 H80J 108.1 . . ? C803 C804 C805 110.4(17) . . ? C803 C804 H80I 109.6 . . ? C803 C804 H80J 109.6 . . ? C802 C803 C804 111.9(16) . . ? C802 C803 H80K 109.2 . . ? C802 C803 H80L 109.2 . . ? C804 C803 H80K 109.2 . . ? C804 C803 H80L 109.2 . . ? H80K C803 H80L 107.9 . . ? H82K C829 H82L 107.7 . . ? C828 C829 H82K 108.9 . . ? C828 C829 H82L 108.9 . . ? C830 C829 H82K 108.9 . . ? C830 C829 H82L 108.9 . . ? C830 C829 C828 114(2) . . ? C829 C828 H82M 109.2 . . ? C829 C828 H82N 109.2 . . ? C829 C828 C827 112.1(19) . . ? H82M C828 H82N 107.9 . . ? C827 C828 H82M 109.2 . . ? C827 C828 H82N 109.2 . . ? C828 C827 H82O 109.4 . . ? C828 C827 H82P 109.4 . . ? C828 C827 C826 111(2) . . ? H82O C827 H82P 108.0 . . ? C826 C827 H82O 109.4 . . ? C826 C827 H82P 109.4 . . ? C827 C826 H82Q 109.4 . . ? C827 C826 H82R 109.4 . . ? C827 C826 C825 111.1(19) . . ? H82Q C826 H82R 108.0 . . ? C825 C826 H82Q 109.4 . . ? C825 C826 H82R 109.4 . . ? C826 C825 H82S 109.3 . . ? C826 C825 H82T 109.3 . . ? H82S C825 H82T 108.0 . . ? C830 C825 C826 111.5(19) . . ? C830 C825 H82S 109.3 . . ? C830 C825 H82T 109.3 . . ? C829 C830 C825 113.1(19) . . ? C829 C830 H83A 109.0 . . ? C829 C830 H83B 109.0 . . ? C825 C830 H83A 109.0 . . ? C825 C830 H83B 109.0 . . ? H83A C830 H83B 107.8 . . ? H80M C808 H80N 107.9 . . ? C807 C808 H80M 109.2 . . ? C807 C808 H80N 109.2 . . ? C809 C808 H80M 109.2 . . ? C809 C808 H80N 109.2 . . ? C809 C808 C807 112(2) . . ? C808 C807 H80O 109.4 . . ? C808 C807 H80P 109.4 . . ? C808 C807 C812 111.3(18) . . ? H80O C807 H80P 108.0 . . ? C812 C807 H80O 109.4 . . ? C812 C807 H80P 109.4 . . ? C807 C812 H81C 109.7 . . ? C807 C812 H81D 109.7 . . ? H81C C812 H81D 108.2 . . ? C811 C812 C807 109.9(17) . . ? C811 C812 H81C 109.7 . . ? C811 C812 H81D 109.7 . . ? C812 C811 H81E 109.4 . . ? C812 C811 H81F 109.4 . . ? C812 C811 C810 111.0(17) . . ? H81E C811 H81F 108.0 . . ? C810 C811 H81E 109.4 . . ? C810 C811 H81F 109.4 . . ? C811 C810 H81G 109.3 . . ? C811 C810 H81H 109.3 . . ? H81G C810 H81H 107.9 . . ? C809 C810 C811 111.7(18) . . ? C809 C810 H81G 109.3 . . ? C809 C810 H81H 109.3 . . ? C808 C809 C810 111.9(18) . . ? C808 C809 H80Q 109.2 . . ? C808 C809 H80R 109.2 . . ? C810 C809 H80Q 109.2 . . ? C810 C809 H80R 109.2 . . ? H80Q C809 H80R 107.9 . . ? H83C C833 H83D 108.0 . . ? C1O C833 H83C 109.4 . . ? C1O C833 H83D 109.4 . . ? C1O C833 C834 111(2) . . ? C834 C833 H83C 109.4 . . ? C834 C833 H83D 109.4 . . ? C833 C1O H1OA 109.1 . . ? C833 C1O H1OB 109.1 . . ? H1OA C1O H1OB 107.8 . . ? C832 C1O C833 112(2) . . ? C832 C1O H1OA 109.1 . . ? C832 C1O H1OB 109.1 . . ? C1O C832 H83E 109.1 . . ? C1O C832 H83F 109.1 . . ? C1O C832 C831 113(2) . . ? H83E C832 H83F 107.8 . . ? C831 C832 H83E 109.1 . . ? C831 C832 H83F 109.1 . . ? C832 C831 H83G 109.2 . . ? C832 C831 H83H 109.2 . . ? C832 C831 C835 112(2) . . ? H83G C831 H83H 107.9 . . ? C835 C831 H83G 109.2 . . ? C835 C831 H83H 109.2 . . ? C831 C835 H83I 109.4 . . ? C831 C835 H83J 109.4 . . ? C831 C835 C834 111(2) . . ? H83I C835 H83J 108.0 . . ? C834 C835 H83I 109.4 . . ? C834 C835 H83J 109.4 . . ? C833 C834 H83K 109.3 . . ? C833 C834 H83L 109.3 . . ? C835 C834 C833 111(2) . . ? C835 C834 H83K 109.3 . . ? C835 C834 H83L 109.3 . . ? H83K C834 H83L 108.0 . . ? H81I C815 H81J 108.1 . . ? C814 C815 H81I 109.5 . . ? C814 C815 H81J 109.5 . . ? C816 C815 H81I 109.5 . . ? C816 C815 H81J 109.5 . . ? C816 C815 C814 111(2) . . ? C815 C814 H81K 109.4 . . ? C815 C814 H81L 109.4 . . ? H81K C814 H81L 108.0 . . ? C813 C814 C815 111.4(19) . . ? C813 C814 H81K 109.4 . . ? C813 C814 H81L 109.4 . . ? C814 C813 H81M 109.2 . . ? C814 C813 H81N 109.2 . . ? H81M C813 H81N 107.9 . . ? C818 C813 C814 112.2(19) . . ? C818 C813 H81M 109.2 . . ? C818 C813 H81N 109.2 . . ? C813 C818 H81O 109.3 . . ? C813 C818 H81P 109.3 . . ? C813 C818 C817 111.6(19) . . ? H81O C818 H81P 108.0 . . ? C817 C818 H81O 109.3 . . ? C817 C818 H81P 109.3 . . ? C818 C817 H81Q 109.3 . . ? C818 C817 H81R 109.3 . . ? C818 C817 C816 111.6(19) . . ? H81Q C817 H81R 108.0 . . ? C816 C817 H81Q 109.3 . . ? C816 C817 H81R 109.3 . . ? C815 C816 C817 111.3(18) . . ? C815 C816 H81S 109.4 . . ? C815 C816 H81T 109.4 . . ? C817 C816 H81S 109.4 . . ? C817 C816 H81T 109.4 . . ? H81S C816 H81T 108.0 . . ? C11B C10B H10B 119.5 . . ? C9B C10B C11B 121.0(18) . . ? C9B C10B H10B 119.5 . . ? C5B C13B H13C 109.1 . . ? C5B C13B H13D 109.1 . . ? H13C C13B H13D 107.9 . . ? O1B C13B C5B 112(3) . . ? O1B C13B H13C 109.1 . . ? O1B C13B H13D 109.1 . . ? C8B O2B C14B 116(2) . . ? C10B C9B H9B 120.6 . . ? C8B C9B C10B 118.7(17) . . ? C8B C9B H9B 120.6 . . ? C13B O1B H1BA 109.5 . . ? C7B C8B C9B 121.9(17) . . ? O2B C8B C7B 118(2) . . ? O2B C8B C9B 119(2) . . ? O2B C14B H14D 109.5 . . ? O2B C14B H14E 109.5 . . ? O2B C14B H14F 109.5 . . ? H14D C14B H14E 109.5 . . ? H14D C14B H14F 109.5 . . ? H14E C14B H14F 109.5 . . ? H84A C840 H84B 108.2 . . ? C839 C840 H84A 109.7 . . ? C839 C840 H84B 109.7 . . ? C839 C840 C841 110(2) . . ? C841 C840 H84A 109.7 . . ? C841 C840 H84B 109.7 . . ? C840 C839 H83M 109.6 . . ? C840 C839 H83N 109.6 . . ? C840 C839 C838 110(2) . . ? H83M C839 H83N 108.1 . . ? C838 C839 H83M 109.6 . . ? C838 C839 H83N 109.6 . . ? C839 C838 H83O 109.6 . . ? C839 C838 H83P 109.6 . . ? H83O C838 H83P 108.1 . . ? C837 C838 C839 110(2) . . ? C837 C838 H83O 109.6 . . ? C837 C838 H83P 109.6 . . ? C838 C837 H83Q 109.6 . . ? C838 C837 H83R 109.6 . . ? H83Q C837 H83R 108.1 . . ? C836 C837 C838 110(2) . . ? C836 C837 H83Q 109.6 . . ? C836 C837 H83R 109.6 . . ? C837 C836 H83S 109.5 . . ? C837 C836 H83T 109.5 . . ? C837 C836 C841 111(2) . . ? H83S C836 H83T 108.1 . . ? C841 C836 H83S 109.5 . . ? C841 C836 H83T 109.5 . . ? C840 C841 C836 110(2) . . ? C840 C841 H84C 109.6 . . ? C840 C841 H84D 109.6 . . ? C836 C841 H84C 109.6 . . ? C836 C841 H84D 109.6 . . ? H84C C841 H84D 108.1 . . ? 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 I306 Zn33 2.546(6) . ? I309 Zn35 2.535(9) . ? I307 Zn34 2.521(6) . ? I308 Zn34 2.537(6) . ? I310 Zn35 2.544(9) . ? I302 Zn31 2.557(11) . ? I403 Zn42 2.531(14) . ? I404 Zn42 2.535(15) . ? I301 Zn31 2.540(10) . ? I305 Zn33 2.527(5) . ? I312 Zn36 2.522(9) . ? I311 Zn36 2.538(11) . ? I317 Zn39 2.517(8) . ? I318 Zn39 2.546(10) . ? I314 Zn37 2.557(8) . ? I313 Zn37 2.537(8) . ? I315 Zn38 2.531(6) . ? Zn35 N317 2.060(15) . ? Zn35 N323 2.07(2) 6_566 ? I316 Zn38 2.518(6) . ? Zn33 N307 2.067(14) . ? Zn33 N306 2.054(13) . ? Zn34 N313 2.087(13) . ? Zn34 N312 2.048(18) . ? Zn42 N305 2.087(17) . ? Zn42 N311 1.95(2) 6_576 ? Zn36 N319 2.057(17) . ? Zn36 N318 2.032(16) . ? Zn39 N330 2.066(19) . ? Zn39 N331 2.037(19) . ? Zn31 N336 2.10(3) 3_566 ? Zn31 N301 2.083(17) . ? Zn37 N325 2.136(18) . ? Zn37 N324 2.073(19) . ? Zn38 N329 2.160(18) . ? Zn38 N335 2.10(2) 6_556 ? N310 C326 1.35(2) . ? N310 C325 1.28(2) . ? N316 C344 1.367(18) . ? N316 C343 1.316(17) . ? N314 C342 1.315(18) . ? N314 C344 1.291(19) . ? N304 C307 1.299(19) . ? N304 C308 1.37(2) . ? N317 C347 1.33(2) . ? N317 C348 1.36(2) . ? N317 Zn45 2.060(17) . ? N308 C326 1.34(2) . ? N308 C324 1.30(2) . ? N328 C379 1.27(2) . ? N328 C380 1.38(2) . ? N315 C342 1.389(19) . ? N315 C343 1.311(18) . ? N319 C355 1.31(2) . ? N319 C359 1.36(3) . ? N319 Zn46 2.020(16) . ? N319 Zn56 1.96(9) . ? N302 C306 1.341(19) . ? N302 C308 1.31(2) . ? N313 C341 1.37(2) . ? N313 C337 1.329(19) . ? N313 Zn44 2.053(17) . ? N323 C365 1.35(2) . ? N323 C366 1.34(2) . ? N309 C325 1.38(2) . ? N309 C324 1.35(2) . ? N326 C378 1.30(2) . ? N326 C380 1.32(2) . ? N321 C361 1.36(2) . ? N321 C360 1.31(2) . ? N307 C323 1.36(2) . ? N307 C319 1.31(2) . ? N307 Zn43 2.058(18) . ? N322 C361 1.30(2) . ? N322 C362 1.36(2) . ? N305 C312 1.35(2) . ? N305 C311 1.31(2) . ? N305 Zn32 2.092(14) . ? N312 C336 1.34(2) . ? N312 C332 1.32(2) . ? N312 Zn44 2.05(2) . ? N318 C354 1.34(2) . ? N318 C350 1.33(2) . ? N318 Zn46 2.076(16) . ? N318 Zn56 2.09(9) . ? N306 C318 1.37(2) . ? N306 C314 1.32(2) . ? N306 Zn43 2.021(18) . ? C352 C344 1.487(17) . ? C352 C353 1.36(2) . ? C352 C351 1.40(2) . ? C342 C339 1.49(2) . ? C334 C326 1.49(3) . ? C334 C335 1.39(2) . ? C334 C333 1.39(2) . ? O2A C8A 1.370(17) . ? O2A C14A 1.421(19) . ? N327 C379 1.32(2) . ? N327 C378 1.40(2) . ? N336 C402 1.28(3) . ? N336 C401 1.32(3) . ? N336 Zn41 2.10(3) 3_434 ? N336 Zn51 2.04(7) 3_434 ? C361 C363 1.49(2) . ? N303 C307 1.33(2) . ? N303 C306 1.369(19) . ? N333 C398 1.36(3) . ? N333 C396 1.31(2) . ? O3A C12A 1.38(3) . ? O3A C15A 1.421(19) . ? C303 C306 1.46(2) . ? C303 C304 1.36(2) . ? C303 C302 1.41(2) . ? C321 C324 1.48(2) . ? C321 C322 1.37(2) . ? C321 C320 1.39(3) . ? C325 C327 1.48(2) . ? C347 H347 0.9500 . ? C347 C346 1.38(2) . ? N301 C301 1.30(2) . ? N301 C305 1.35(2) . ? N301 Zn41 2.080(18) . ? N301 Zn51 2.37(5) . ? N311 C329 1.32(2) . ? N311 C330 1.31(3) . ? N311 Zn32 2.131(16) 6_575 ? C343 C345 1.517(17) . ? O1A H1A 0.8400 . ? O1A C13A 1.416(18) . ? C345 C349 1.37(2) . ? C345 C346 1.37(2) . ? N330 C390 1.35(2) . ? N330 C386 1.33(3) . ? N330 Zn49 2.026(18) . ? C338 H338 0.9500 . ? C338 C339 1.406(19) . ? C338 C337 1.35(2) . ? C367 H367 0.9500 . ? C367 C363 1.39(2) . ? C367 C366 1.38(2) . ? C363 C364 1.39(2) . ? N334 C397 1.32(3) . ? N334 C398 1.29(3) . ? C379 C381 1.48(2) . ? C364 H364 0.9500 . ? C364 C365 1.35(2) . ? C339 C340 1.391(19) . ? N320 C362 1.30(2) . ? N320 C360 1.34(2) . ? C307 C309 1.510(18) . ? C348 H348 0.9500 . ? C348 C349 1.36(2) . ? C355 H355 0.9500 . ? C355 C356 1.36(2) . ? C7A C4A 1.510(15) . ? C7A C8A 1.388(15) . ? C7A C12A 1.396(15) . ? N325 C377 1.37(3) . ? N325 C373 1.27(3) . ? N325 Zn47 2.099(19) . ? N325 Zn57 2.24(5) . ? C323 H323 0.9500 . ? C323 C322 1.36(2) . ? C349 H349 0.9500 . ? N329 C384 1.29(3) . ? N329 C383 1.32(3) . ? N329 Zn48 2.21(2) . ? N329 Zn58 2.25(7) . ? N331 C395 1.29(2) . ? N331 C391 1.39(3) . ? N331 Zn49 2.037(18) . ? C340 H340 0.9500 . ? C340 C341 1.37(2) . ? C357 C356 1.39(3) . ? C357 C360 1.47(2) . ? C357 C358 1.39(3) . ? C308 C316 1.48(2) . ? C341 H341 0.9500 . ? C356 H356 0.9500 . ? C365 H365 0.9500 . ? C362 C370 1.47(3) . ? C301 H301 0.9500 . ? C301 C302 1.36(2) . ? C353 H353 0.9500 . ? C353 C354 1.393(19) . ? C354 H354 0.9500 . ? N332 C397 1.30(2) . ? N332 C396 1.32(2) . ? C313 H313 0.9500 . ? C313 C309 1.39(2) . ? C313 C312 1.38(2) . ? C388 C380 1.45(2) . ? C388 C387 1.42(2) . ? C388 C389 1.42(3) . ? C375 C378 1.47(2) . ? C375 C374 1.41(3) . ? C375 C376 1.37(3) . ? C322 H322 0.9500 . ? C335 H335 0.9500 . ? C335 C336 1.36(3) . ? C337 H337 0.9500 . ? C336 H336 0.9500 . ? C397 C399 1.53(3) . ? C351 H351 0.9500 . ? C351 C350 1.38(2) . ? C327 C328 1.33(3) . ? C327 C331 1.41(3) . ? C316 C315 1.41(2) . ? C316 C317 1.37(2) . ? C315 H315 0.9500 . ? C315 C314 1.41(2) . ? C370 C371 1.40(3) . ? C370 C369 1.40(3) . ? C3A H3A 0.9500 . ? C3A C4A 1.402(16) . ? C3A C2A 1.389(15) . ? C346 H346 0.9500 . ? C318 H318 0.9500 . ? C318 C317 1.37(3) . ? C1A H1AA 0.9500 . ? C1A C6A 1.390(16) . ? C1A C2A 1.389(16) . ? C381 C385 1.39(2) . ? C381 C382 1.36(3) . ? C314 H314 0.9500 . ? N324 C372 1.31(3) . ? N324 C368 1.33(3) . ? N324 Zn47 2.05(2) . ? N324 Zn57 2.39(4) . ? C328 H328 0.9500 . ? C328 C329 1.38(3) . ? C333 H333 0.9500 . ? C333 C332 1.39(3) . ? C309 C310 1.37(2) . ? C319 H319 0.9500 . ? C319 C320 1.34(3) . ? C393 C396 1.46(3) . ? C393 C394 1.41(3) . ? C393 C392 1.39(3) . ? C398 C406 1.45(3) . ? C4A C5A 1.397(15) . ? C332 H332 0.9500 . ? C6A H6A 0.9500 . ? C6A C5A 1.390(15) . ? C385 H385 0.9500 . ? C385 C384 1.44(3) . ? C304 H304 0.9500 . ? C304 C305 1.41(2) . ? C399 C403 1.38(3) . ? C399 C400 1.44(3) . ? N335 C404 1.29(4) . ? N335 C408 1.34(4) . ? N335 Zn48 2.26(3) 6 ? N335 Zn58 2.51(6) 6 ? C329 H329 0.9500 . ? C366 H366 0.9500 . ? C5A C13A 1.500(16) . ? C387 H387 0.9500 . ? C387 C386 1.38(3) . ? C2A H2A 0.9500 . ? C350 H350 0.9500 . ? C320 H320 0.9500 . ? C390 H390 0.9500 . ? C390 C389 1.36(3) . ? C305 H305 0.9500 . ? C384 H384 0.9500 . ? C8A C9A 1.395(15) . ? C312 H312 0.9500 . ? C395 H395 0.9500 . ? C395 C394 1.34(3) . ? C317 H317 0.9500 . ? C302 H302 0.9500 . ? C374 H374 0.9500 . ? C374 C373 1.34(3) . ? C406 C405 1.39(3) . ? C406 C407 1.40(4) . ? C377 H377 0.9500 . ? C377 C376 1.45(3) . ? C311 H311 0.9500 . ? C311 C310 1.37(2) . ? C12A C11A 1.393(15) . ? C11A H11A 0.9500 . ? C11A C10A 1.383(16) . ? C376 H376 0.9500 . ? C405 H405 0.9500 . ? C405 C404 1.39(3) . ? C394 H394 0.9500 . ? C331 H331 0.9500 . ? C331 C330 1.41(3) . ? C386 H386 0.9500 . ? C13A H13A 0.9900 . ? C13A H13B 0.9900 . ? C10A H10A 0.9500 . ? C10A C9A 1.387(16) . ? C310 H310 0.9500 . ? C373 H373 0.9500 . ? C372 H372 0.9500 . ? C372 C371 1.32(3) . ? C389 H389 0.9500 . ? C9A H9A 0.9500 . ? C383 H383 0.9500 . ? C383 C382 1.38(3) . ? C403 H403 0.9500 . ? C403 C402 1.30(4) . ? C14A H14A 0.9800 . ? C14A H14B 0.9800 . ? C14A H14C 0.9800 . ? C404 H404 0.9500 . ? C368 H368 0.9500 . ? C368 C369 1.38(3) . ? C371 H371 0.9500 . ? C359 H359 0.9500 . ? C359 C358 1.38(3) . ? C402 H402 0.9500 . ? C382 H382 0.9500 . ? C330 H330 0.9500 . ? C358 H358 0.9500 . ? C15A H15A 0.9800 . ? C15A H15B 0.9800 . ? C15A H15C 0.9800 . ? C401 H401 0.9500 . ? C401 C400 1.35(4) . ? C408 H408 0.9500 . ? C408 C407 1.46(4) . ? C408 Zn48 2.53(4) 6 ? C369 H369 0.9500 . ? C407 H407 0.9500 . ? C391 H391 0.9500 . ? C391 C392 1.39(3) . ? C400 H400 0.9500 . ? C392 H392 0.9500 . ? I410 Zn45 2.544(13) . ? Zn45 I409 2.535(12) . ? I406 Zn43 2.541(14) . ? Zn43 I405 2.519(14) . ? I414 Zn47 2.538(12) . ? Zn47 I413 2.526(14) . ? I304 Zn32 2.525(5) . ? Zn32 I303 2.529(6) . ? I418 Zn49 2.535(9) . ? Zn49 I417 2.518(10) . ? I416 Zn48 2.521(15) . ? Zn48 I415 2.524(14) . ? I402 Zn41 2.556(13) . ? Zn41 I401 2.546(15) . ? I514 Zn57 2.43(4) . ? I513 Zn57 2.51(4) . ? I502 Zn51 2.53(5) . ? I501 Zn51 2.50(5) . ? I515 Zn58 2.52(2) . ? I516 Zn58 2.52(2) . ? I412 Zn46 2.538(9) . ? Zn46 I411 2.551(9) . ? I512 Zn56 2.528(18) . ? I511 Zn56 2.539(18) . ? Zn44 I408 2.508(11) . ? Zn44 I407 2.532(11) . ? C4B C5B 1.394(19) . ? C4B C3B 1.390(19) . ? C4B C7B 1.506(19) . ? O3B C12B 1.37(2) . ? O3B C15B 1.43(2) . ? C6B H6B 0.9500 . ? C6B C5B 1.390(19) . ? C6B C1B 1.385(19) . ? C2B H2B 0.9500 . ? C2B C3B 1.392(19) . ? C2B C1B 1.394(19) . ? C5B C13B 1.51(2) . ? C3B H3B 0.9500 . ? C12B C11B 1.383(19) . ? C12B C7B 1.394(18) . ? C11B H11B 0.9500 . ? C11B C10B 1.391(19) . ? C1B H1B 0.9500 . ? C7B C8B 1.372(18) . ? C15B H15D 0.9800 . ? C15B H15E 0.9800 . ? C15B H15F 0.9800 . ? C821 H82A 0.9900 . ? C821 H82B 0.9900 . ? C821 C820 1.534(13) . ? C821 C822 1.534(13) . ? C820 H82C 0.9900 . ? C820 H82D 0.9900 . ? C820 C819 1.533(13) . ? C819 H81A 0.9900 . ? C819 H81B 0.9900 . ? C819 C824 1.535(13) . ? C824 H82E 0.9900 . ? C824 H82F 0.9900 . ? C824 C823 1.533(13) . ? C823 H82G 0.9900 . ? C823 H82H 0.9900 . ? C823 C822 1.532(13) . ? C822 H82I 0.9900 . ? C822 H82J 0.9900 . ? C802 H80A 0.9900 . ? C802 H80B 0.9900 . ? C802 C801 1.532(13) . ? C802 C803 1.534(13) . ? C801 H80C 0.9900 . ? C801 H80D 0.9900 . ? C801 C806 1.535(13) . ? C806 H80E 0.9900 . ? C806 H80F 0.9900 . ? C806 C805 1.540(13) . ? C805 H80G 0.9900 . ? C805 H80H 0.9900 . ? C805 C804 1.538(13) . ? C804 H80I 0.9900 . ? C804 H80J 0.9900 . ? C804 C803 1.535(13) . ? C803 H80K 0.9900 . ? C803 H80L 0.9900 . ? C829 H82K 0.9900 . ? C829 H82L 0.9900 . ? C829 C828 1.535(13) . ? C829 C830 1.528(13) . ? C828 H82M 0.9900 . ? C828 H82N 0.9900 . ? C828 C827 1.537(13) . ? C827 H82O 0.9900 . ? C827 H82P 0.9900 . ? C827 C826 1.539(13) . ? C826 H82Q 0.9900 . ? C826 H82R 0.9900 . ? C826 C825 1.540(13) . ? C825 H82S 0.9900 . ? C825 H82T 0.9900 . ? C825 C830 1.533(13) . ? C830 H83A 0.9900 . ? C830 H83B 0.9900 . ? C808 H80M 0.9900 . ? C808 H80N 0.9900 . ? C808 C807 1.534(13) . ? C808 C809 1.534(13) . ? C807 H80O 0.9900 . ? C807 H80P 0.9900 . ? C807 C812 1.541(13) . ? C812 H81C 0.9900 . ? C812 H81D 0.9900 . ? C812 C811 1.539(13) . ? C811 H81E 0.9900 . ? C811 H81F 0.9900 . ? C811 C810 1.539(13) . ? C810 H81G 0.9900 . ? C810 H81H 0.9900 . ? C810 C809 1.536(13) . ? C809 H80Q 0.9900 . ? C809 H80R 0.9900 . ? C833 H83C 0.9900 . ? C833 H83D 0.9900 . ? C833 C1O 1.534(13) . ? C833 C834 1.537(13) . ? C1O H1OA 0.9900 . ? C1O H1OB 0.9900 . ? C1O C832 1.534(13) . ? C832 H83E 0.9900 . ? C832 H83F 0.9900 . ? C832 C831 1.534(13) . ? C831 H83G 0.9900 . ? C831 H83H 0.9900 . ? C831 C835 1.535(13) . ? C835 H83I 0.9900 . ? C835 H83J 0.9900 . ? C835 C834 1.537(13) . ? C834 H83K 0.9900 . ? C834 H83L 0.9900 . ? C815 H81I 0.9900 . ? C815 H81J 0.9900 . ? C815 C814 1.539(13) . ? C815 C816 1.538(13) . ? C814 H81K 0.9900 . ? C814 H81L 0.9900 . ? C814 C813 1.536(13) . ? C813 H81M 0.9900 . ? C813 H81N 0.9900 . ? C813 C818 1.534(13) . ? C818 H81O 0.9900 . ? C818 H81P 0.9900 . ? C818 C817 1.536(13) . ? C817 H81Q 0.9900 . ? C817 H81R 0.9900 . ? C817 C816 1.538(13) . ? C816 H81S 0.9900 . ? C816 H81T 0.9900 . ? C10B H10B 0.9500 . ? C10B C9B 1.385(19) . ? C13B H13C 0.9900 . ? C13B H13D 0.9900 . ? C13B O1B 1.42(2) . ? O2B C8B 1.36(2) . ? O2B C14B 1.45(2) . ? C9B H9B 0.9500 . ? C9B C8B 1.380(19) . ? O1B H1BA 0.8400 . ? C14B H14D 0.9800 . ? C14B H14E 0.9800 . ? C14B H14F 0.9800 . ? C840 H84A 0.9900 . ? C840 H84B 0.9900 . ? C840 C839 1.538(13) . ? C840 C841 1.539(13) . ? C839 H83M 0.9900 . ? C839 H83N 0.9900 . ? C839 C838 1.538(14) . ? C838 H83O 0.9900 . ? C838 H83P 0.9900 . ? C838 C837 1.539(13) . ? C837 H83Q 0.9900 . ? C837 H83R 0.9900 . ? C837 C836 1.538(13) . ? C836 H83S 0.9900 . ? C836 H83T 0.9900 . ? C836 C841 1.539(14) . ? C841 H84C 0.9900 . ? C841 H84D 0.9900 . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Zn35 N317 C347 C346 178.8(16) . . . . ? Zn35 N317 C348 C349 -175.4(16) . . . . ? Zn35 N323 C365 C364 -173.3(12) 6_565 . . . ? Zn35 N323 C366 C367 174.1(15) 6_565 . . . ? Zn33 N307 C323 C322 171.8(12) . . . . ? Zn33 N307 C319 C320 -173.3(16) . . . . ? Zn33 N306 C318 C317 172.5(17) . . . . ? Zn33 N306 C314 C315 -173.5(17) . . . . ? Zn34 N313 C341 C340 -179(100) . . . . ? Zn34 N313 C337 C338 178.1(15) . . . . ? Zn34 N312 C336 C335 176.4(16) . . . . ? Zn34 N312 C332 C333 -177.6(18) . . . . ? Zn42 N305 C312 C313 -176.1(17) . . . . ? Zn42 N305 C311 C310 176(3) . . . . ? Zn42 N311 C329 C328 -168.7(14) 6_575 . . . ? Zn42 N311 C330 C331 171.9(18) 6_575 . . . ? Zn36 N319 C355 C356 -177.3(13) . . . . ? Zn36 N319 C359 C358 -179(2) . . . . ? Zn36 N318 C354 C353 173.5(15) . . . . ? Zn36 N318 C350 C351 -175.4(18) . . . . ? Zn39 N330 C390 C389 175.9(18) . . . . ? Zn39 N330 C386 C387 -175(2) . . . . ? Zn39 N331 C395 C394 177.2(18) . . . . ? Zn39 N331 C391 C392 -176(3) . . . . ? Zn31 N336 C402 C403 174(3) 3_434 . . . ? Zn31 N336 C401 C400 -174(3) 3_434 . . . ? Zn31 N301 C301 C302 177.3(19) . . . . ? Zn31 N301 C305 C304 -179.1(17) . . . . ? Zn37 N325 C377 C376 179.7(16) . . . . ? Zn37 N325 C373 C374 -179(2) . . . . ? Zn37 N324 C372 C371 173(3) . . . . ? Zn37 N324 C368 C369 -173(3) . . . . ? Zn38 N329 C384 C385 -166.4(16) . . . . ? Zn38 N329 C383 C382 171(3) . . . . ? Zn38 N335 C404 C405 -174.9(18) 6 . . . ? Zn38 N335 C408 C407 176(2) 6 . . . ? N310 C325 C327 C328 -179.3(16) . . . . ? N310 C325 C327 C331 -2(2) . . . . ? N316 C343 C345 C349 -3(2) . . . . ? N316 C343 C345 C346 177.7(16) . . . . ? N314 C342 C339 C338 -169.6(16) . . . . ? N314 C342 C339 C340 14(3) . . . . ? N304 C307 C309 C313 13(3) . . . . ? N304 C307 C309 C310 -168(2) . . . . ? N304 C308 C316 C315 -176.1(18) . . . . ? N304 C308 C316 C317 -3(3) . . . . ? N317 C347 C346 C345 -6(3) . . . . ? N317 C348 C349 C345 -1(3) . . . . ? N328 C379 C381 C385 2(3) . . . . ? N328 C379 C381 C382 -174(2) . . . . ? N315 C342 C339 C338 14(2) . . . . ? N315 C342 C339 C340 -162.3(17) . . . . ? N315 C343 C345 C349 174.0(16) . . . . ? N315 C343 C345 C346 -5(2) . . . . ? N319 C355 C356 C357 -2(3) . . . . ? N319 C359 C358 C357 -5(4) . . . . ? N302 C308 C316 C315 6(3) . . . . ? N302 C308 C316 C317 179(2) . . . . ? N309 C325 C327 C328 3(2) . . . . ? N309 C325 C327 C331 179.8(15) . . . . ? N321 C361 C363 C367 165.6(15) . . . . ? N321 C361 C363 C364 -13(2) . . . . ? N307 C323 C322 C321 3(2) . . . . ? N307 C319 C320 C321 1(3) . . . . ? N322 C361 C363 C367 -16(2) . . . . ? N322 C361 C363 C364 165.4(15) . . . . ? N322 C362 C370 C371 18(3) . . . . ? N322 C362 C370 C369 -166(2) . . . . ? N305 C311 C310 C309 1(5) . . . . ? N306 C318 C317 C316 6(4) . . . . ? C352 C353 C354 N318 5(3) . . . . ? C352 C351 C350 N318 -2(4) . . . . ? C342 N314 C344 N316 0(3) . . . . ? C342 N314 C344 C352 179.0(16) . . . . ? C342 N315 C343 N316 -1(3) . . . . ? C342 N315 C343 C345 -177.1(14) . . . . ? C342 C339 C340 C341 178.0(18) . . . . ? C334 C335 C336 N312 1(3) . . . . ? C334 C333 C332 N312 1(3) . . . . ? O2A C8A C9A C10A -179(2) . . . . ? N327 C379 C381 C385 177.6(19) . . . . ? N327 C379 C381 C382 1(3) . . . . ? N336 C401 C400 C399 1(6) . . . . ? C361 N321 C360 N320 1(2) . . . . ? C361 N321 C360 C357 -173.9(14) . . . . ? C361 N322 C362 N320 1(2) . . . . ? C361 N322 C362 C370 -179.6(15) . . . . ? C361 C363 C364 C365 175.3(15) . . . . ? N303 C307 C309 C313 -171.1(19) . . . . ? N303 C307 C309 C310 8(3) . . . . ? N333 C398 C406 C405 -10(3) . . . . ? N333 C398 C406 C407 165(2) . . . . ? O3A C12A C11A C10A -177(2) . . . . ? C326 N310 C325 N309 2(2) . . . . ? C326 N310 C325 C327 -175.5(13) . . . . ? C326 N308 C324 N309 -1(2) . . . . ? C326 N308 C324 C321 -179.8(12) . . . . ? C326 C334 C335 C336 179.9(17) . . . . ? C326 C334 C333 C332 179.1(18) . . . . ? C303 C304 C305 N301 -3(3) . . . . ? C325 N310 C326 N308 1(2) . . . . ? C325 N310 C326 C334 -179.7(13) . . . . ? C325 N309 C324 N308 3(2) . . . . ? C325 N309 C324 C321 -177.4(12) . . . . ? C325 C327 C328 C329 175.0(16) . . . . ? C325 C327 C331 C330 -173.6(18) . . . . ? C324 N308 C326 N310 -1.9(19) . . . . ? C324 N308 C326 C334 178.9(12) . . . . ? C324 N309 C325 N310 -4(2) . . . . ? C324 N309 C325 C327 173.6(12) . . . . ? C324 C321 C322 C323 -178.0(14) . . . . ? C324 C321 C320 C319 176.1(17) . . . . ? C347 N317 C348 C349 -4(3) . . . . ? N301 C301 C302 C303 6(4) . . . . ? C344 N316 C343 N315 3(3) . . . . ? C344 N316 C343 C345 179.6(14) . . . . ? C344 N314 C342 N315 3(3) . . . . ? C344 N314 C342 C339 -172.7(16) . . . . ? C344 C352 C353 C354 177.4(17) . . . . ? C344 C352 C351 C350 -178.9(19) . . . . ? C343 N316 C344 N314 -3(3) . . . . ? C343 N316 C344 C352 178.1(15) . . . . ? C343 N315 C342 N314 -3(2) . . . . ? C343 N315 C342 C339 173.2(15) . . . . ? C343 C345 C349 C348 -177.2(17) . . . . ? C343 C345 C346 C347 -179.6(17) . . . . ? N330 C390 C389 C388 1(4) . . . . ? C338 C339 C340 C341 1(3) . . . . ? C367 C363 C364 C365 -3(2) . . . . ? C363 C367 C366 N323 -1(3) . . . . ? C363 C364 C365 N323 0(2) . . . . ? N334 C397 C399 C403 14(4) . . . . ? N334 C397 C399 C400 -163(3) . . . . ? N334 C398 C406 C405 164(2) . . . . ? N334 C398 C406 C407 -21(3) . . . . ? C379 N328 C380 N326 -4(3) . . . . ? C379 N328 C380 C388 176.0(16) . . . . ? C379 N327 C378 N326 -1(3) . . . . ? C379 N327 C378 C375 172.1(16) . . . . ? C379 C381 C385 C384 -178.3(19) . . . . ? C379 C381 C382 C383 -178(3) . . . . ? C339 C338 C337 N313 2(3) . . . . ? C339 C340 C341 N313 0(3) . . . . ? N320 C362 C370 C371 -163(2) . . . . ? N320 C362 C370 C369 13(3) . . . . ? C307 N304 C308 N302 -6(3) . . . . ? C307 N304 C308 C316 176.1(16) . . . . ? C307 N303 C306 N302 2(3) . . . . ? C307 N303 C306 C303 173.8(17) . . . . ? C307 C309 C310 C311 -179(2) . . . . ? C348 N317 C347 C346 7(3) . . . . ? C355 N319 C359 C358 3(4) . . . . ? C7A C4A C5A C6A -179.2(18) . . . . ? C7A C4A C5A C13A -3(3) . . . . ? C7A C8A C9A C10A 2(4) . . . . ? C7A C12A C11A C10A 2(4) . . . . ? N325 C377 C376 C375 0(3) . . . . ? C323 N307 C319 C320 1(3) . . . . ? C349 C345 C346 C347 1(3) . . . . ? N329 C383 C382 C381 -9(6) . . . . ? C306 N302 C308 N304 7(3) . . . . ? C306 N302 C308 C316 -175.5(18) . . . . ? C306 N303 C307 N304 -1(3) . . . . ? C306 N303 C307 C309 -176.8(16) . . . . ? C306 C303 C304 C305 178.9(19) . . . . ? C306 C303 C302 C301 180(2) . . . . ? N331 C395 C394 C393 -1(4) . . . . ? N331 C391 C392 C393 -2(6) . . . . ? C308 N304 C307 N303 3(3) . . . . ? C308 N304 C307 C309 178.7(17) . . . . ? C308 N302 C306 N303 -5(3) . . . . ? C308 N302 C306 C303 -176.6(17) . . . . ? C308 C316 C315 C314 176.2(19) . . . . ? C308 C316 C317 C318 -177(2) . . . . ? C341 N313 C337 C338 0(3) . . . . ? C356 C357 C360 N321 -29(2) . . . . ? C356 C357 C360 N320 155.8(16) . . . . ? C356 C357 C358 C359 3(3) . . . . ? C365 N323 C366 C367 -3(3) . . . . ? C362 N322 C361 N321 2(2) . . . . ? C362 N322 C361 C363 -176.8(14) . . . . ? C362 N320 C360 N321 2(3) . . . . ? C362 N320 C360 C357 176.4(15) . . . . ? C362 C370 C371 C372 179(3) . . . . ? C362 C370 C369 C368 -179(3) . . . . ? C301 N301 C305 C304 7(3) . . . . ? C353 C352 C344 N316 9(3) . . . . ? C353 C352 C344 N314 -170.8(17) . . . . ? C353 C352 C351 C350 3(3) . . . . ? C354 N318 C350 C351 2(3) . . . . ? N332 C397 C399 C403 -166(3) . . . . ? N332 C397 C399 C400 17(4) . . . . ? C313 C309 C310 C311 -1(4) . . . . ? C388 C387 C386 N330 -2(4) . . . . ? C375 C374 C373 N325 -1(4) . . . . ? C322 C321 C324 N308 4(2) . . . . ? C322 C321 C324 N309 -175.5(14) . . . . ? C322 C321 C320 C319 -1(3) . . . . ? C378 N326 C380 N328 1(3) . . . . ? C378 N326 C380 C388 -179.1(17) . . . . ? C378 N327 C379 N328 -2(3) . . . . ? C378 N327 C379 C381 -176.8(16) . . . . ? C378 C375 C374 C373 -178(2) . . . . ? C378 C375 C376 C377 178.6(19) . . . . ? C380 N328 C379 N327 5(3) . . . . ? C380 N328 C379 C381 179.3(16) . . . . ? C380 N326 C378 N327 2(3) . . . . ? C380 N326 C378 C375 -171.2(17) . . . . ? C380 C388 C387 C386 -178(2) . . . . ? C380 C388 C389 C390 178.1(19) . . . . ? C335 C334 C326 N310 25(2) . . . . ? C335 C334 C326 N308 -155.3(16) . . . . ? C335 C334 C333 C332 -2(3) . . . . ? C337 N313 C341 C340 -1(3) . . . . ? C337 C338 C339 C342 -178.7(17) . . . . ? C337 C338 C339 C340 -2(3) . . . . ? C336 N312 C332 C333 1(3) . . . . ? C397 N334 C398 N333 -1(3) . . . . ? C397 N334 C398 C406 -175.4(18) . . . . ? C397 N332 C396 N333 -2(3) . . . . ? C397 N332 C396 C393 177.3(19) . . . . ? C397 C399 C403 C402 -178(3) . . . . ? C397 C399 C400 C401 178(3) . . . . ? C351 C352 C344 N316 -169.8(17) . . . . ? C351 C352 C344 N314 11(3) . . . . ? C351 C352 C353 C354 -4(3) . . . . ? C327 C328 C329 N311 2(3) . . . . ? C327 C331 C330 N311 -6(3) . . . . ? C316 C315 C314 N306 -4(3) . . . . ? C315 C316 C317 C318 -4(3) . . . . ? C3A C4A C5A C6A 3(3) . . . . ? C3A C4A C5A C13A 179(2) . . . . ? C346 C345 C349 C348 2(3) . . . . ? C318 N306 C314 C315 5(3) . . . . ? C1A C6A C5A C4A 0(3) . . . . ? C1A C6A C5A C13A -177(2) . . . . ? C381 C385 C384 N329 2(3) . . . . ? C314 N306 C318 C317 -6(3) . . . . ? N324 C372 C371 C370 -1(6) . . . . ? N324 C368 C369 C370 0(5) . . . . ? C328 C327 C331 C330 4(3) . . . . ? C333 C334 C326 N310 -156.1(17) . . . . ? C333 C334 C326 N308 23(2) . . . . ? C333 C334 C335 C336 1(3) . . . . ? C309 C313 C312 N305 1(3) . . . . ? C319 N307 C323 C322 -3(2) . . . . ? C398 N333 C396 N332 4(3) . . . . ? C398 N333 C396 C393 -174.7(18) . . . . ? C398 N334 C397 N332 5(3) . . . . ? C398 N334 C397 C399 -175.6(18) . . . . ? C398 C406 C405 C404 175(2) . . . . ? C398 C406 C407 C408 -173(3) . . . . ? C4A C7A C8A O2A 3(3) . . . . ? C4A C7A C8A C9A -179(2) . . . . ? C4A C7A C12A O3A -4(3) . . . . ? C4A C7A C12A C11A 176(2) . . . . ? C4A C3A C2A C1A 0(3) . . . . ? C4A C5A C13A O1A 157.7(19) . . . . ? C332 N312 C336 C335 -2(3) . . . . ? C6A C1A C2A C3A 2(3) . . . . ? C6A C5A C13A O1A -26(3) . . . . ? C385 C381 C382 C383 5(4) . . . . ? C304 C303 C306 N302 7(3) . . . . ? C304 C303 C306 N303 -165(2) . . . . ? C304 C303 C302 C301 -2(3) . . . . ? C399 C403 C402 N336 -2(6) . . . . ? N335 C408 C407 C406 -6(5) . . . . ? C329 N311 C330 C331 6(3) . . . . ? C366 N323 C365 C364 3(2) . . . . ? C366 C367 C363 C361 -174.8(16) . . . . ? C366 C367 C363 C364 4(2) . . . . ? C387 C388 C380 N328 -178.9(18) . . . . ? C387 C388 C380 N326 1(3) . . . . ? C387 C388 C389 C390 -1(3) . . . . ? C396 N333 C398 N334 -3(3) . . . . ? C396 N333 C398 C406 171.7(18) . . . . ? C396 N332 C397 N334 -3(3) . . . . ? C396 N332 C397 C399 177.1(19) . . . . ? C396 C393 C394 C395 178(2) . . . . ? C396 C393 C392 C391 -176(3) . . . . ? C2A C3A C4A C7A 179.1(18) . . . . ? C2A C3A C4A C5A -3(3) . . . . ? C2A C1A C6A C5A -2(3) . . . . ? C360 N321 C361 N322 -2(2) . . . . ? C360 N321 C361 C363 176.1(14) . . . . ? C360 N320 C362 N322 -3(3) . . . . ? C360 N320 C362 C370 178.0(16) . . . . ? C360 C357 C356 C355 -179.9(16) . . . . ? C360 C357 C358 C359 -177(2) . . . . ? C350 N318 C354 C353 -4(3) . . . . ? C320 C321 C324 N308 -173.0(16) . . . . ? C320 C321 C324 N309 8(2) . . . . ? C320 C321 C322 C323 -1(2) . . . . ? C390 N330 C386 C387 1(4) . . . . ? C305 N301 C301 C302 -9(3) . . . . ? C384 N329 C383 C382 9(5) . . . . ? C8A C7A C4A C3A 70(3) . . . . ? C8A C7A C4A C5A -108(3) . . . . ? C8A C7A C12A O3A 179(2) . . . . ? C8A C7A C12A C11A 0(4) . . . . ? C312 N305 C311 C310 0(4) . . . . ? C312 C313 C309 C307 178.5(18) . . . . ? C312 C313 C309 C310 0(3) . . . . ? C395 N331 C391 C392 4(4) . . . . ? C317 C316 C315 C314 3(3) . . . . ? C302 C303 C306 N302 -174.7(18) . . . . ? C302 C303 C306 N303 13(3) . . . . ? C302 C303 C304 C305 1(3) . . . . ? C374 C375 C378 N326 -176(2) . . . . ? C374 C375 C378 N327 10(3) . . . . ? C374 C375 C376 C377 -1(3) . . . . ? C406 C405 C404 N335 3(4) . . . . ? C377 N325 C373 C374 0(4) . . . . ? C311 N305 C312 C313 -1(3) . . . . ? C12A C7A C4A C3A -106(2) . . . . ? C12A C7A C4A C5A 76(3) . . . . ? C12A C7A C8A O2A 179(2) . . . . ? C12A C7A C8A C9A -2(4) . . . . ? C12A C11A C10A C9A -2(4) . . . . ? C11A C10A C9A C8A 0(4) . . . . ? C376 C375 C378 N326 4(3) . . . . ? C376 C375 C378 N327 -169.7(19) . . . . ? C376 C375 C374 C373 2(4) . . . . ? C405 C406 C407 C408 2(4) . . . . ? C394 C393 C396 N333 -15(3) . . . . ? C394 C393 C396 N332 166(2) . . . . ? C394 C393 C392 C391 -2(5) . . . . ? C331 C327 C328 C329 -2(3) . . . . ? C386 N330 C390 C389 -1(4) . . . . ? C373 N325 C377 C376 1(3) . . . . ? C372 N324 C368 C369 2(5) . . . . ? C389 C388 C380 N328 2(3) . . . . ? C389 C388 C380 N326 -177.5(18) . . . . ? C389 C388 C387 C386 1(3) . . . . ? C383 N329 C384 C385 -5(4) . . . . ? C403 C399 C400 C401 1(5) . . . . ? C14A O2A C8A C7A 176(2) . . . . ? C14A O2A C8A C9A -3(3) . . . . ? C404 N335 C408 C407 8(4) . . . . ? C404 N335 C408 Zn48 -172(3) . . . 6 ? C368 N324 C372 C371 -2(6) . . . . ? C371 C370 C369 C368 -3(4) . . . . ? C359 N319 C355 C356 0(3) . . . . ? C402 N336 C401 C400 -3(5) . . . . ? C382 C381 C385 C384 -1(3) . . . . ? C330 N311 C329 C328 -4(3) . . . . ? C358 C357 C356 C355 0(3) . . . . ? C358 C357 C360 N321 151(2) . . . . ? C358 C357 C360 N320 -24(3) . . . . ? C15A O3A C12A C7A 175(2) . . . . ? C15A O3A C12A C11A -5(4) . . . . ? C401 N336 C402 C403 4(6) . . . . ? C408 N335 C404 C405 -7(4) . . . . ? C369 C370 C371 C372 3(5) . . . . ? C407 C406 C405 C404 -1(4) . . . . ? C391 N331 C395 C394 -3(4) . . . . ? C400 C399 C403 C402 -1(5) . . . . ? C392 C393 C396 N333 159(3) . . . . ? C392 C393 C396 N332 -20(4) . . . . ? C392 C393 C394 C395 3(4) . . . . ? Zn45 N317 C347 C346 176.7(17) . . . . ? Zn45 N317 C348 C349 -173.3(17) . . . . ? Zn43 N307 C323 C322 170.5(12) . . . . ? Zn43 N307 C319 C320 -172.5(17) . . . . ? Zn43 N306 C318 C317 169.4(17) . . . . ? Zn43 N306 C314 C315 -170.7(18) . . . . ? Zn47 N325 C377 C376 179(100) . . . . ? Zn47 N325 C373 C374 -178(2) . . . . ? Zn47 N324 C372 C371 -178(3) . . . . ? Zn47 N324 C368 C369 178(3) . . . . ? Zn32 N305 C312 C313 -170.3(16) . . . . ? Zn32 N305 C311 C310 169(3) . . . . ? Zn32 N311 C329 C328 -170.4(13) 6_575 . . . ? Zn32 N311 C330 C331 172.5(17) 6_575 . . . ? Zn49 N330 C390 C389 175.1(18) . . . . ? Zn49 N330 C386 C387 -175(2) . . . . ? Zn49 N331 C395 C394 179.1(18) . . . . ? Zn49 N331 C391 C392 -178(3) . . . . ? Zn48 N329 C384 C385 162.0(18) . . . . ? Zn48 N329 C383 C382 -155(3) . . . . ? Zn48 N335 C404 C405 -172(2) 6 . . . ? Zn48 N335 C408 C407 -180(3) 6 . . . ? Zn41 N336 C402 C403 177(3) 3_434 . . . ? Zn41 N336 C401 C400 -177(3) 3_434 . . . ? Zn41 N301 C301 C302 178.2(19) . . . . ? Zn41 N301 C305 C304 -179.4(18) . . . . ? Zn57 N325 C377 C376 -177(2) . . . . ? Zn57 N325 C373 C374 175(3) . . . . ? Zn57 N324 C372 C371 -167(4) . . . . ? Zn57 N324 C368 C369 161(3) . . . . ? Zn51 N336 C402 C403 -175(4) 3_434 . . . ? Zn51 N336 C401 C400 175(4) 3_434 . . . ? Zn51 N301 C301 C302 -172(3) . . . . ? Zn51 N301 C305 C304 176(2) . . . . ? Zn58 N329 C384 C385 -145(2) . . . . ? Zn58 N329 C383 C382 152(4) . . . . ? Zn58 N335 C404 C405 -172(3) 6 . . . ? Zn58 N335 C408 C407 169(3) 6 . . . ? Zn46 N319 C355 C356 -177.6(13) . . . . ? Zn46 N319 C359 C358 -179(2) . . . . ? Zn46 N318 C354 C353 173.2(15) . . . . ? Zn46 N318 C350 C351 -175.2(19) . . . . ? Zn56 N319 C355 C356 174(4) . . . . ? Zn56 N319 C359 C358 -173(4) . . . . ? Zn56 N318 C354 C353 -171(2) . . . . ? Zn56 N318 C350 C351 166(2) . . . . ? Zn44 N313 C341 C340 -180(100) . . . . ? Zn44 N313 C337 C338 178.5(15) . . . . ? Zn44 N312 C336 C335 177.9(17) . . . . ? Zn44 N312 C332 C333 -179.0(18) . . . . ? C4B C5B C13B O1B -143(4) . . . . ? C4B C7B C8B O2B -6(6) . . . . ? C4B C7B C8B C9B -178(5) . . . . ? O3B C12B C11B C10B 177(5) . . . . ? O3B C12B C7B C4B 2(7) . . . . ? O3B C12B C7B C8B -176(5) . . . . ? C6B C5B C13B O1B 37(5) . . . . ? C5B C4B C3B C2B 6(7) . . . . ? C5B C4B C7B C12B -71(5) . . . . ? C5B C4B C7B C8B 108(4) . . . . ? C5B C6B C1B C2B 2(8) . . . . ? C3B C4B C5B C6B -2(5) . . . . ? C3B C4B C5B C13B 178(4) . . . . ? C3B C4B C7B C12B 113(5) . . . . ? C3B C4B C7B C8B -69(5) . . . . ? C3B C2B C1B C6B 2(8) . . . . ? C12B C11B C10B C9B -1(7) . . . . ? C12B C7B C8B O2B 172(6) . . . . ? C12B C7B C8B C9B 0(3) . . . . ? C11B C12B C7B C4B 178(5) . . . . ? C11B C12B C7B C8B -1(6) . . . . ? C11B C10B C9B C8B 1(6) . . . . ? C1B C6B C5B C4B -1(5) . . . . ? C1B C6B C5B C13B 179(5) . . . . ? C1B C2B C3B C4B -6(8) . . . . ? C7B C4B C5B C6B -179(4) . . . . ? C7B C4B C5B C13B 1(4) . . . . ? C7B C4B C3B C2B -178(4) . . . . ? C7B C12B C11B C10B 2(7) . . . . ? C15B O3B C12B C11B 14(8) . . . . ? C15B O3B C12B C7B -170(6) . . . . ? C821 C820 C819 C824 54(4) . . . . ? C820 C821 C822 C823 53(4) . . . . ? C820 C819 C824 C823 -53(4) . . . . ? C819 C824 C823 C822 53(5) . . . . ? C824 C823 C822 C821 -52(5) . . . . ? C822 C821 C820 C819 -54(4) . . . . ? C802 C801 C806 C805 55(4) . . . . ? C801 C802 C803 C804 54(4) . . . . ? C801 C806 C805 C804 -56(4) . . . . ? C806 C805 C804 C803 56(3) . . . . ? C805 C804 C803 C802 -55(4) . . . . ? C803 C802 C801 C806 -54(4) . . . . ? C829 C828 C827 C826 54(5) . . . . ? C828 C829 C830 C825 49(5) . . . . ? C828 C827 C826 C825 -57(5) . . . . ? C827 C826 C825 C830 56(5) . . . . ? C826 C825 C830 C829 -52(5) . . . . ? C830 C829 C828 C827 -50(5) . . . . ? C808 C807 C812 C811 57(4) . . . . ? C807 C808 C809 C810 52(5) . . . . ? C807 C812 C811 C810 -58(4) . . . . ? C812 C811 C810 C809 56(4) . . . . ? C811 C810 C809 C808 -53(4) . . . . ? C809 C808 C807 C812 -55(5) . . . . ? C833 C1O C832 C831 51(5) . . . . ? C1O C833 C834 C835 55(5) . . . . ? C1O C832 C831 C835 -52(5) . . . . ? C832 C831 C835 C834 54(5) . . . . ? C831 C835 C834 C833 -56(5) . . . . ? C834 C833 C1O C832 -53(5) . . . . ? C815 C814 C813 C818 54(5) . . . . ? C814 C815 C816 C817 56(4) . . . . ? C814 C813 C818 C817 -53(5) . . . . ? C813 C818 C817 C816 54(4) . . . . ? C818 C817 C816 C815 -55(4) . . . . ? C816 C815 C814 C813 -55(5) . . . . ? C10B C9B C8B C7B 0(3) . . . . ? C10B C9B C8B O2B -172(7) . . . . ? C14B O2B C8B C7B -177(7) . . . . ? C14B O2B C8B C9B -5(10) . . . . ? C840 C839 C838 C837 58(5) . . . . ? C839 C840 C841 C836 58(5) . . . . ? C839 C838 C837 C836 -58(4) . . . . ? C838 C837 C836 C841 57(5) . . . . ? C837 C836 C841 C840 -58(5) . . . . ? C841 C840 C839 C838 -58(5) . . . . ? loop_ _exptl_oxdiff_crystal_face_indexfrac_h _exptl_oxdiff_crystal_face_indexfrac_k _exptl_oxdiff_crystal_face_indexfrac_l _exptl_oxdiff_crystal_face_x _exptl_oxdiff_crystal_face_y _exptl_oxdiff_crystal_face_z -0.0001 -0.0001 -0.9994 -0.0230 0.0051 -0.0292 0.0001 0.0001 0.9994 0.0230 -0.0051 0.0292 -2.0004 1.0002 -0.9993 0.0021 -0.0922 -0.0748 2.0003 1.0005 1.9976 0.0180 -0.1161 0.0710 -2.0000 0.0001 1.0002 0.0496 -0.0007 -0.0000 2.0000 -0.0001 -1.0002 -0.0496 0.0007 0.0000 2.0006 -1.0001 1.9987 0.0209 0.0872 0.1040 2.0003 0.0001 0.9987 -0.0036 -0.0094 0.0584 -2.0001 -1.0004 -0.9982 0.0051 0.1110 -0.0419 -0.0002 1.0003 -0.0006 -0.0015 -0.1016 -0.0165 -1.0002 -0.0001 -0.9991 -0.0097 0.0072 -0.0438