#------------------------------------------------------------------------------ #$Date: 2019-10-29 23:41:16 +0200 (Tue, 29 Oct 2019) $ #$Revision: 220471 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/00/30/4003052.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_4003052 loop_ _publ_author_name 'Li, Lan' 'Yi, Jun-Dong' 'Fang, Zhi-Bin' 'Wang, Xu-Sheng' 'Liu, Nan' 'Chen, Ya-Nan' 'Liu, Tian-Fu' 'Cao, Rong' _publ_section_title ; Creating Giant Secondary Building Layers via Alkali-Etching Exfoliation for Precise Synthesis of Metal--Organic Frameworks ; _journal_issue 18 _journal_name_full 'Chemistry of Materials' _journal_page_first 7584 _journal_paper_doi 10.1021/acs.chemmater.9b02375 _journal_volume 31 _journal_year 2019 _chemical_formula_moiety '0.13(C160 H96 N72 O32 Zn16)' _chemical_formula_sum 'C11.75 H11.75 N11.75 O11.75 Zn11.75' _chemical_formula_weight 1273.68 _chemical_name_systematic PFC-17 _space_group_crystal_system tetragonal _space_group_IT_number 87 _space_group_name_Hall '-I 4' _space_group_name_H-M_alt 'I 4/m' _symmetry_space_group_name_Hall '-I 4' _symmetry_space_group_name_H-M 'I 4/m' _atom_sites_solution_hydrogens geom _audit_creation_date 2019-06-04 _audit_creation_method ; Olex2 1.2 (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 13.3591(19) _cell_length_b 13.3591(19) _cell_length_c 42.446(5) _cell_measurement_reflns_used 9991 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 25.37 _cell_measurement_theta_min 2.36 _cell_volume 7575.1(18) _computing_cell_refinement 'SAINT V8.38A (?, 2016)' _computing_data_reduction 'SAINT V8.38A (?, 2016)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _diffrn_ambient_temperature 100.01 _diffrn_measured_fraction_theta_full 0.996 _diffrn_measured_fraction_theta_max 0.996 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0680 _diffrn_reflns_av_unetI/netI 0.0305 _diffrn_reflns_Laue_measured_fraction_full 0.996 _diffrn_reflns_Laue_measured_fraction_max 0.996 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_l_max 50 _diffrn_reflns_limit_l_min -50 _diffrn_reflns_number 24110 _diffrn_reflns_point_group_measured_fraction_full 0.996 _diffrn_reflns_point_group_measured_fraction_max 0.996 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 25.321 _diffrn_reflns_theta_min 2.156 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 7.351 _exptl_absorpt_correction_T_max 0.7456 _exptl_absorpt_correction_T_min 0.5984 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0817 before and 0.0430 after correction. The Ratio of minimum to maximum transmission is 0.8026. The \l/2 correction factor is Not present.' _exptl_crystal_colour colourless _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 2.234 _exptl_crystal_description plate _exptl_crystal_F_000 4888 _exptl_crystal_size_max 0.21 _exptl_crystal_size_mid 0.21 _exptl_crystal_size_min 0.1 _refine_diff_density_max 2.761 _refine_diff_density_min -1.820 _refine_diff_density_rms 0.132 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.080 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 108 _refine_ls_number_reflns 3509 _refine_ls_number_restraints 2 _refine_ls_restrained_S_all 1.080 _refine_ls_R_factor_all 0.0898 _refine_ls_R_factor_gt 0.0846 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0717P)^2^+125.5598P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2140 _refine_ls_wR_factor_ref 0.2170 _reflns_Friedel_coverage 0.000 _reflns_number_gt 3133 _reflns_number_total 3509 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file cm9b02375_si_002.cif _cod_data_source_block mo_68301_0m_a_sq _cod_original_cell_volume 7575(2) _cod_database_code 4003052 _shelx_shelxl_version_number 2017/1 _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 0.527 _shelx_estimated_absorpt_t_min 0.307 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups 2. Restrained planarity N2, C1, N1, N1_$1, C1_$1 with sigma of 0.1 3. Uiso/Uaniso restraints and constraints Uanis(N2) = Uanis(N3) Uanis(N2) = Uanis(N1) Uanis(C5) = Uanis(C6) = Uanis(C7) = Uanis(C2) = Uanis(C4) = Uanis(C3) 4.a Aromatic/amide H refined with riding coordinates: C10(H10), C9(H9), C6(H6), C7(H7), C3(H3), C4(H4) 4.b Fitted hexagon refined as free rotating group: C5(C6,C7,C2,C3,C4) ; _shelx_res_file ; TITL mo_68301_0m_a.res in I4/m mo_68301_0m_a_sq.res created by SHELXL-2017/1 at 18:13:23 on 04-Jun-2019 REM Old TITL Integration of 19060468302 REM SHELXT solution in I4/m REM R1 0.161, Rweak 0.008, Alpha 0.073, Orientation as input REM Formula found by SHELXT: C52 N O30 Zn4 CELL 0.71073 13.3591 13.3591 42.4458 90 90 90 ZERR 8 0.0019 0.0019 0.0052 0 0 0 LATT 2 SYMM -X,-Y,+Z SYMM -Y,+X,+Z SYMM +Y,-X,+Z SFAC C H N O Zn UNIT 94 94 94 94 94 EQIV $1 +X,+Y,1-Z FLAT N2 C1 N1 N1_$1 C1_$1 EADP N2 N3 EADP N2 N1 EADP C5 C6 C7 C2 C4 C3 L.S. 5 0 53 PLAN 50 SIZE 0.21 0.21 0.1 TEMP -173.14 BOND $H ABIN fmap 2 acta OMIT -2 3 19 OMIT 0 8 0 REM REM REM WGHT 0.071700 125.559807 FVAR 0.22919 ZN1 5 0.337462 0.225713 0.284440 11.00000 0.02838 0.03564 = 0.02049 -0.00372 -0.00355 0.00422 N5 3 0.641704 0.275374 0.272762 11.00000 0.03367 0.02757 = 0.02395 -0.00211 0.00098 -0.00303 N4 3 0.625444 0.211241 0.247938 11.00000 0.03306 0.03111 = 0.01958 -0.00524 0.00084 0.00092 N3 3 0.482218 0.232459 0.272794 11.00000 0.10470 0.10049 = 0.02991 -0.00670 -0.00582 -0.01971 O1 4 0.293187 0.171177 0.324280 11.00000 0.07920 0.07545 = 0.01999 0.00488 -0.00069 0.00516 O2 4 0.385308 0.302382 0.337325 11.00000 0.06529 0.08312 = 0.03117 0.00207 -0.00266 0.02002 C10 1 0.555184 0.287341 0.286832 11.00000 0.03074 0.03140 = 0.02559 -0.01138 -0.00215 -0.00379 AFIX 43 H10 2 0.544834 0.329195 0.304631 11.00000 -1.20000 AFIX 0 C9 1 0.530093 0.188467 0.249114 11.00000 0.03001 0.03594 = 0.02969 -0.00946 0.00046 0.00073 AFIX 43 H9 2 0.498408 0.144894 0.234505 11.00000 -1.20000 AFIX 0 C8 1 0.330543 0.231590 0.344849 11.00000 0.06600 0.09849 = 0.02962 0.00373 0.00300 -0.00959 AFIX 66 C5 1 0.305703 0.213623 0.378703 11.00000 0.21113 0.21984 = 0.02351 -0.00056 0.00439 -0.11083 C6 1 0.350966 0.271271 0.401946 11.00000 0.21113 0.21984 = 0.02351 -0.00056 0.00439 -0.11083 AFIX 43 H6 2 0.399465 0.320145 0.396350 11.00000 -1.20000 AFIX 65 C7 1 0.325268 0.257410 0.433378 11.00000 0.21113 0.21984 = 0.02351 -0.00056 0.00439 -0.11083 AFIX 43 H7 2 0.356203 0.296811 0.449264 11.00000 -1.20000 AFIX 65 C2 1 0.254306 0.185900 0.441566 11.00000 0.21113 0.21984 = 0.02351 -0.00056 0.00439 -0.11083 C3 1 0.209043 0.128251 0.418323 11.00000 0.21113 0.21984 = 0.02351 -0.00056 0.00439 -0.11083 AFIX 43 H3 2 0.160544 0.079377 0.423920 11.00000 -1.20000 AFIX 65 C4 1 0.234740 0.142111 0.386892 11.00000 0.21113 0.21984 = 0.02351 -0.00056 0.00439 -0.11083 AFIX 43 H4 2 0.203804 0.102711 0.371006 11.00000 -1.20000 AFIX 0 N1 3 0.158635 0.109741 0.483750 11.00000 0.10470 0.10049 = 0.02991 -0.00670 -0.00582 -0.01971 N2 3 0.294147 0.189991 0.500000 10.50000 0.10470 0.10049 = 0.02991 -0.00670 -0.00582 -0.01971 C1 1 0.234568 0.158328 0.475130 11.00000 0.20056 0.28975 = 0.02690 -0.01166 -0.00255 -0.14131 HKLF 4 REM mo_68301_0m_a.res in I4/m REM R1 = 0.0846 for 3133 Fo > 4sig(Fo) and 0.0898 for all 3509 data REM 108 parameters refined using 2 restraints END WGHT 0.0717 125.5430 REM Highest difference peak 2.761, deepest hole -1.820, 1-sigma level 0.132 Q1 1 0.2386 0.2520 0.5000 10.50000 0.05 1.19 Q2 1 0.3419 0.1379 0.5000 10.50000 0.05 0.85 Q3 1 0.1101 0.1648 0.4850 11.00000 0.05 0.82 Q4 1 0.2058 0.0626 0.4838 11.00000 0.05 0.66 Q5 1 0.5000 0.0000 0.1999 10.50000 0.05 0.60 Q6 1 0.3677 0.2230 0.5000 10.50000 0.05 0.50 Q7 1 0.6911 0.2836 0.2777 11.00000 0.05 0.47 Q8 1 0.1961 0.2246 0.4755 11.00000 0.05 0.45 Q9 1 0.4045 0.1831 0.2783 11.00000 0.05 0.45 Q10 1 0.4683 0.3472 0.2754 11.00000 0.05 0.44 Q11 1 0.6656 0.2155 0.2320 11.00000 0.05 0.43 Q12 1 0.6215 0.3183 0.2723 11.00000 0.05 0.42 Q13 1 0.5191 0.2428 0.2518 11.00000 0.05 0.42 Q14 1 0.5643 0.1522 0.2190 11.00000 0.05 0.41 Q15 1 0.5684 0.3491 0.2865 11.00000 0.05 0.41 Q16 1 0.5570 0.2803 0.2305 11.00000 0.05 0.39 Q17 1 0.2445 0.3123 0.4211 11.00000 0.05 0.39 Q18 1 0.1643 0.2012 0.4331 11.00000 0.05 0.36 Q19 1 0.6230 0.2740 0.2517 11.00000 0.05 0.36 Q20 1 0.3822 0.1006 0.3108 11.00000 0.05 0.34 Q21 1 0.2991 0.1638 0.3026 11.00000 0.05 0.34 Q22 1 0.3127 0.3145 0.3412 11.00000 0.05 0.34 Q23 1 0.5368 0.1411 0.2802 11.00000 0.05 0.33 Q24 1 0.2878 0.1627 0.4735 11.00000 0.05 0.32 Q25 1 0.2599 0.2636 0.4736 11.00000 0.05 0.32 Q26 1 0.3369 0.2102 0.3274 11.00000 0.05 0.31 Q27 1 0.3018 0.1602 0.4443 11.00000 0.05 0.30 Q28 1 0.2141 0.2511 0.4398 11.00000 0.05 0.30 Q29 1 0.2387 0.2181 0.3242 11.00000 0.05 0.29 Q30 1 0.5571 0.2841 0.2625 11.00000 0.05 0.29 Q31 1 0.2691 0.1995 0.2818 11.00000 0.05 0.29 Q32 1 0.4483 0.3724 0.2766 11.00000 0.05 0.29 Q33 1 0.4226 0.2662 0.3980 11.00000 0.05 0.29 Q34 1 0.2509 0.1401 0.5000 10.50000 0.05 0.28 Q35 1 0.3178 0.1757 0.4406 11.00000 0.05 0.28 Q36 1 0.0333 0.1177 0.4705 11.00000 0.05 0.28 Q37 1 0.3146 0.1189 0.2881 11.00000 0.05 0.28 Q38 1 0.4111 0.1144 0.1592 11.00000 0.05 0.27 Q39 1 0.6496 0.3234 0.2561 11.00000 0.05 0.27 Q40 1 0.0000 0.0000 0.4539 10.25000 0.05 0.26 Q41 1 0.2111 0.1321 0.4691 11.00000 0.05 0.26 Q42 1 0.6064 0.2522 0.2723 11.00000 0.05 0.25 Q43 1 0.3988 0.2639 0.3971 11.00000 0.05 0.25 Q44 1 0.5000 0.0000 0.1711 10.50000 0.05 0.25 Q45 1 0.5705 0.2090 0.2605 11.00000 0.05 0.25 Q46 1 0.5986 0.3470 0.3302 11.00000 0.05 0.24 Q47 1 0.6179 0.2582 0.2805 11.00000 0.05 0.24 Q48 1 0.2171 0.3145 0.4500 11.00000 0.05 0.24 Q49 1 0.3285 0.4025 0.3935 11.00000 0.05 0.24 Q50 1 0.4029 0.2585 0.4518 11.00000 0.05 0.24 ; _shelx_res_checksum 26696 _shelx_hkl_file ; 0 0 -6 236.92 4.41 0 0 6 243.85 4.14 0 0 6 78.20 2.53 0 0 -8 763.87 8.33 0 0 -8 724.26 8.86 0 0 8 785.94 8.31 0 0 8 745.95 8.95 0 0 -10 1005.17 10.72 0 0 -10 952.21 11.39 0 0 10 1020.92 10.59 0 0 10 930.69 11.19 0 0 -12 212.61 5.60 0 0 12 220.19 5.55 0 0 12 204.05 5.92 0 0 -14 4334.28 26.40 0 0 -14 4101.18 27.98 0 0 14 4494.73 26.07 0 0 14 4122.22 27.79 0 0 16 7009.85 38.80 0 0 -20 2047.13 22.04 0 0 -20 2015.67 23.75 0 0 20 2184.58 21.74 0 0 20 1963.84 23.15 0 0 -22 2917.39 27.69 0 0 -22 2962.83 30.28 0 0 22 3259.56 27.81 0 0 22 2902.93 29.55 0 0 -24 1674.58 22.08 0 0 -24 1671.55 23.93 0 0 24 1893.58 22.19 0 0 24 1619.06 23.19 0 0 -26 2965.24 30.70 0 0 -26 2947.31 33.12 0 0 26 3430.14 30.98 0 0 26 2862.08 32.15 0 0 -28 2526.23 29.60 0 0 -28 2701.57 33.13 0 0 28 3121.20 30.64 0 0 28 2595.19 31.90 0 0 -30 4775.50 42.31 0 0 -30 4904.43 46.28 0 0 30 5688.94 42.72 0 0 30 4795.24 45.01 0 0 -32 3229.84 39.05 0 0 32 3668.08 35.46 0 0 -34 499.07 15.14 0 0 -34 560.85 17.30 0 0 34 529.45 16.46 0 0 -36 265.74 11.73 0 0 -36 259.31 12.62 0 0 36 349.16 12.40 0 0 36 276.01 12.60 0 0 -38 8.00 4.09 0 0 -40 71.77 8.36 0 0 -42 416.80 17.45 0 0 -44 297.31 15.54 0 0 -46 462.10 19.51 0 0 -48 48.74 8.68 0 0 -50 93.44 11.08 -1 0 -5 227.80 4.19 -1 0 5 11.98 1.05 0 -1 -5 -0.01 0.30 0 -1 -5 251.45 4.50 0 -1 5 219.00 4.75 0 1 -5 260.45 4.69 0 1 5 48.08 2.00 1 0 -5 1.05 0.44 1 0 -5 246.43 4.61 1 0 5 112.07 2.40 -1 0 -7 754.81 6.40 -1 0 -7 610.17 6.89 -1 0 7 626.13 8.03 0 -1 -7 727.08 8.34 0 -1 -7 629.62 8.07 0 -1 7 630.79 7.11 0 -1 7 638.50 8.24 0 1 -7 595.19 7.05 0 1 -7 645.51 8.34 0 1 7 722.00 8.25 0 1 7 624.57 8.00 1 0 -7 599.71 7.84 1 0 -7 627.48 8.40 1 0 7 637.96 7.02 -1 0 -9 1153.57 9.51 -1 0 -9 988.47 10.19 -1 0 9 1056.38 11.51 -1 0 9 1000.71 11.75 0 -1 -9 1158.14 11.62 0 -1 -9 994.01 11.31 0 -1 9 1041.06 10.16 0 -1 9 1015.98 11.53 0 1 -9 985.99 10.14 0 1 -9 1054.20 11.83 0 1 9 1159.49 11.49 0 1 9 989.19 11.21 1 0 -9 991.77 11.15 1 0 -9 987.82 11.75 1 0 9 1017.03 10.29 -1 0 -11 1472.04 12.27 -1 0 -11 1359.08 13.41 -1 0 11 1469.46 14.72 -1 0 11 1348.77 14.91 0 -1 -11 1440.48 14.13 0 -1 -11 1348.40 14.45 0 -1 11 1401.04 12.91 0 -1 11 1322.69 14.39 0 1 -11 1310.44 12.87 0 1 -11 1357.83 14.69 0 1 11 1562.66 14.51 0 1 11 1335.02 14.28 1 0 -11 1356.34 14.20 1 0 -11 1322.21 14.89 1 0 11 1300.88 13.04 -1 0 -13 1904.67 15.52 -1 0 -13 1723.12 16.61 -1 0 13 1783.47 17.39 -1 0 13 1712.81 18.11 0 -1 -13 1884.93 17.44 0 -1 -13 1749.44 17.82 0 -1 13 1795.32 15.77 0 -1 13 1785.91 18.04 0 1 -13 1702.57 15.91 0 1 -13 1737.65 17.97 0 1 13 2005.64 17.64 0 1 13 1739.79 17.61 1 0 -13 1711.61 17.16 1 0 -13 1719.05 18.32 1 0 13 1694.48 16.35 -1 0 -15 118.93 4.48 -1 0 -15 114.55 4.93 -1 0 15 109.92 4.93 -1 0 15 109.53 5.21 0 -1 -15 126.23 5.11 0 -1 -15 111.81 5.15 0 -1 15 114.43 4.60 0 -1 15 104.98 4.98 0 1 -15 106.36 4.52 0 1 -15 112.04 5.17 0 1 15 116.81 4.89 0 1 15 105.70 4.93 1 0 -15 111.83 5.29 1 0 -15 112.87 5.36 1 0 15 126.54 4.33 1 0 15 111.07 4.80 -1 0 -17 -1.02 1.01 -1 0 -17 0.43 1.21 -1 0 17 -0.30 1.38 -1 0 17 2.71 1.73 0 -1 -17 0.89 1.36 0 -1 -17 -0.56 1.14 0 -1 17 0.45 1.31 0 -1 17 1.01 1.51 0 1 -17 1.46 1.67 0 1 17 1.91 1.56 1 0 -17 0.75 1.35 1 0 -17 0.11 1.34 1 0 17 0.21 1.24 1 0 17 0.72 1.27 -1 0 -19 1234.99 16.68 -1 0 -19 1142.23 16.85 -1 0 19 1274.26 17.42 -1 0 19 1174.08 18.04 0 -1 -19 1236.88 17.09 0 -1 -19 1129.89 17.43 0 -1 19 1238.39 15.82 0 -1 19 1134.13 17.38 0 1 -19 1101.04 15.69 0 1 -19 1132.30 17.60 0 1 19 1313.69 17.04 0 1 19 1129.18 17.21 1 0 -19 1131.83 16.75 1 0 -19 1196.00 18.46 1 0 19 1343.98 15.20 1 0 19 1164.66 16.80 -1 0 -21 333.69 8.96 -1 0 -21 331.72 9.81 -1 0 21 360.01 9.97 -1 0 21 306.97 9.94 0 -1 -21 330.01 9.51 0 -1 -21 287.44 9.53 0 -1 21 358.52 9.20 0 -1 21 306.21 9.71 0 1 -21 293.66 8.76 0 1 -21 327.28 10.21 0 1 21 369.52 9.74 0 1 21 325.05 9.91 1 0 -21 334.62 9.76 1 0 -21 324.09 10.36 1 0 21 378.23 8.75 1 0 21 302.13 9.24 -1 0 -23 706.72 13.56 -1 0 -23 666.74 14.48 -1 0 23 736.55 14.63 -1 0 23 673.16 15.17 0 -1 -23 687.53 14.20 0 -1 -23 673.41 15.00 0 -1 23 763.10 13.75 0 -1 23 670.68 14.83 0 1 -23 657.51 13.55 0 1 -23 697.23 15.36 0 1 23 795.93 14.61 0 1 23 667.81 14.73 1 0 -23 669.28 14.31 1 0 -23 707.93 15.82 1 0 23 679.08 14.36 -1 0 -25 139.72 6.76 -1 0 -25 144.19 7.51 -1 0 25 152.73 7.44 -1 0 25 121.38 7.16 0 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2585.94 25.54 -3 -5 2 2484.89 25.34 3 5 -2 2579.78 25.15 5 -3 -2 2769.29 17.39 -5 3 -4 733.57 8.20 -5 3 4 755.42 12.05 -5 3 4 734.90 12.63 -3 -5 -4 633.68 12.80 -3 -5 4 628.20 13.04 3 5 -4 641.21 12.87 3 5 -4 739.44 13.68 5 -3 -4 699.13 10.13 -5 3 -6 56.05 2.17 -5 3 6 67.52 4.39 -3 -5 6 50.03 4.37 3 5 -6 53.57 4.27 3 5 -6 70.80 5.01 5 -3 -6 63.48 3.85 -5 3 8 267.62 8.30 -5 3 8 273.56 8.53 -3 -5 8 227.75 8.37 3 5 -8 211.08 7.85 3 5 -8 287.82 9.30 5 -3 -8 243.21 8.51 5 -3 -8 274.09 8.67 -5 3 10 824.20 14.86 -5 3 10 808.26 15.00 -3 -5 10 701.27 14.58 3 5 -10 667.28 13.99 3 5 -10 848.24 16.14 5 -3 -10 763.09 13.39 5 -3 -10 794.35 15.08 -5 3 -12 2017.85 19.46 -5 3 12 1957.90 23.86 -5 3 12 1860.23 23.55 -3 -5 12 1731.93 23.13 3 5 -12 1561.37 21.75 3 5 -12 2050.81 25.77 3 5 12 1889.58 21.92 5 -3 -12 1866.71 21.96 5 -3 -12 1946.60 24.40 -5 3 -14 3658.56 27.16 -5 3 14 3691.56 34.08 -5 3 14 3339.39 32.75 -3 -5 14 3322.13 33.34 3 5 -14 2894.42 30.38 3 5 -14 3633.89 35.38 3 5 14 3563.83 29.72 5 -3 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23.24 -5 3 24 1839.04 28.96 -3 -5 24 1762.04 26.98 -3 -5 24 1597.35 33.67 3 5 -24 1360.86 24.14 3 5 -24 1786.42 29.46 3 5 24 1671.83 24.20 5 -3 -24 1641.74 27.76 5 -3 -24 1691.64 28.52 -5 3 -26 1574.88 18.04 -5 3 -26 1812.18 24.76 -5 3 26 1914.04 30.42 -5 3 26 1686.36 28.87 -3 -5 -26 2018.81 29.49 -3 -5 26 1787.65 27.78 -3 -5 26 1690.33 29.03 3 5 -26 1388.23 25.10 3 5 -26 1829.88 30.76 3 5 26 1707.22 25.34 5 -3 -26 1659.79 27.54 5 -3 -26 1747.56 29.98 -5 3 -28 1634.29 19.62 -5 3 -28 1823.06 25.83 -5 3 28 1952.99 31.72 -5 3 28 1741.40 30.30 -3 -5 -28 2012.11 29.30 -3 -5 28 1878.27 29.18 -3 -5 28 1784.63 30.70 3 5 -28 1444.10 26.33 3 5 -28 1900.50 32.32 3 5 28 1778.45 26.73 5 -3 -28 1668.30 28.52 5 -3 -28 1787.13 31.32 5 -3 28 1749.10 24.96 -5 3 -30 1685.40 21.17 -5 3 -30 1756.43 32.11 -5 3 30 2030.80 33.25 -3 -5 -30 2046.47 30.50 -3 -5 -30 1848.10 28.59 -3 -5 30 1927.63 30.27 3 5 -30 1837.56 32.75 3 5 30 1770.79 27.61 5 -3 -30 1812.88 32.51 5 -3 30 1812.17 26.40 -5 3 -32 1100.84 18.16 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312.78 12.67 -7 -11 -2 302.80 15.39 -7 -11 2 280.15 14.65 7 11 -2 408.78 16.33 7 11 2 377.89 15.31 -11 7 -4 69.05 6.60 -11 7 -4 67.65 6.39 -11 7 4 79.19 7.84 -11 7 4 66.12 6.89 -7 -11 -4 61.93 8.54 -7 -11 4 47.35 7.83 7 11 -4 71.61 8.58 7 11 4 53.41 7.22 -11 7 -6 6.82 3.26 -11 7 6 4.84 3.98 -11 7 6 2.98 2.87 -7 -11 -6 8.80 4.61 -7 -11 6 4.83 4.30 7 11 -6 4.59 3.82 -11 7 -8 75.85 6.57 -11 7 8 92.90 8.93 -11 7 8 69.15 7.32 -7 -11 -8 74.05 9.24 -7 -11 8 81.28 9.77 7 11 -8 92.91 9.63 11 -7 -8 65.36 4.04 11 -7 -8 70.78 4.27 -11 7 -10 106.08 7.34 -11 7 10 127.89 10.19 -7 -11 -10 94.61 9.71 -7 -11 10 112.86 10.50 7 11 -10 122.11 10.64 11 -7 -10 95.21 5.59 -11 7 -12 262.53 10.70 -11 7 12 256.74 13.55 -7 -11 -12 210.51 13.50 -7 -11 12 240.97 14.58 7 11 -12 263.50 14.53 11 -7 -12 229.26 8.90 -11 7 -14 524.95 14.95 -11 7 14 557.74 19.43 -7 -11 -14 439.44 18.28 -7 -11 14 487.52 19.46 7 11 -14 563.14 20.55 11 -7 -14 422.01 12.52 -11 7 -16 610.02 16.07 -11 7 16 650.28 21.51 -7 -11 -16 512.46 19.78 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-11 -6 -13 -0.15 2.92 -11 -6 13 2.28 4.19 11 6 -13 3.32 3.36 -11 -6 -15 -0.26 2.82 -11 -6 15 -4.16 3.66 11 6 -15 -1.00 2.78 -11 -6 -17 1.33 3.15 -11 -6 17 1.52 4.32 -6 11 -17 4.76 4.04 11 6 -17 2.62 3.37 -11 -6 -19 13.56 4.32 -11 -6 19 15.15 5.40 -6 11 -19 17.94 5.03 11 6 -19 13.34 4.76 -11 -6 -21 18.66 4.73 -11 -6 21 14.95 5.83 -6 11 -21 20.86 5.90 11 6 -21 13.79 4.78 -11 -6 -23 13.66 4.48 -11 -6 23 16.07 6.01 -6 11 -23 11.64 5.10 11 6 -23 1.30 3.69 -11 -6 25 9.49 5.43 -6 11 -25 12.03 5.50 11 6 -25 4.07 4.27 -11 -6 27 8.84 5.87 -6 11 -27 2.31 4.47 11 6 -27 4.05 4.60 -11 -6 29 1.85 5.42 -6 11 -29 7.22 5.88 11 6 -29 1.39 4.58 -11 -6 31 0.52 5.14 -6 11 -31 1.08 4.31 11 6 -31 2.57 4.93 -11 -7 0 80.36 8.70 7 -11 0 91.08 6.35 7 -11 0 93.66 6.62 11 7 0 100.86 6.82 -11 -7 -2 91.95 8.99 -11 -7 2 87.88 8.99 7 -11 -2 92.20 6.65 7 -11 -2 84.57 6.79 7 -11 2 106.41 6.22 7 -11 2 84.57 5.84 11 7 -2 97.23 7.01 11 7 2 90.58 6.24 -11 -7 -4 58.40 7.78 -11 -7 4 59.63 8.13 7 -11 -4 65.96 6.20 7 -11 -4 54.43 6.28 7 -11 4 64.72 4.93 11 7 -4 61.82 6.41 11 7 4 67.82 5.38 -11 -7 -6 40.63 6.74 -11 -7 6 36.73 6.99 7 -11 -6 49.45 6.04 7 -11 -6 38.65 5.67 7 -11 6 43.50 3.72 7 -11 6 39.78 3.69 11 7 -6 49.24 6.10 11 7 6 45.56 4.59 -11 -7 -8 0.27 3.19 -11 -7 8 8.48 4.70 7 -11 -8 3.83 3.79 7 -11 -8 1.87 3.07 11 7 -8 6.84 3.51 11 7 8 -2.23 1.76 -11 -7 -10 18.74 5.03 -11 -7 10 21.12 6.07 7 -11 -10 12.11 3.97 7 -11 -10 13.92 4.32 11 7 -10 19.21 4.72 11 7 10 18.78 2.90 11 7 10 17.17 2.80 -11 -7 -12 71.64 8.05 -11 -7 12 81.75 9.51 7 -11 -12 92.48 8.07 7 -11 -12 76.60 8.20 11 7 -12 88.15 8.25 -11 -7 -14 69.65 8.07 -11 -7 14 86.70 9.92 11 7 -14 81.82 8.39 -11 -7 -16 65.63 8.22 -11 -7 16 56.77 8.67 -7 11 -16 78.06 9.13 11 7 -16 48.97 7.35 -11 -7 -18 23.43 5.47 -11 -7 18 16.72 6.12 -7 11 -18 28.90 6.60 11 7 -18 20.72 5.47 -11 -7 -20 9.17 4.21 -11 -7 20 4.50 5.47 -7 11 -20 5.90 4.54 11 7 -20 5.61 4.42 -11 -7 -22 0.54 3.48 -11 -7 22 -0.44 4.47 -7 11 -22 -0.95 3.89 11 7 -22 0.80 4.04 -11 -7 -24 9.82 4.49 -11 -7 24 11.32 5.82 -7 11 -24 3.87 4.31 11 7 -24 10.35 4.98 -11 -7 -26 25.54 5.75 -11 -7 26 34.56 7.83 -7 11 -26 35.79 7.62 11 7 -26 28.99 6.80 -11 -7 28 49.11 9.45 11 7 -28 39.18 7.78 -11 -8 -1 4.83 4.25 -11 -8 1 5.67 4.44 8 -11 -1 0.86 2.35 8 -11 -1 3.89 2.53 8 -11 1 2.95 2.19 11 8 1 5.51 3.32 -11 -8 -3 57.13 8.06 -11 -8 3 58.08 8.41 8 -11 -3 58.90 5.67 8 -11 -3 44.60 5.51 8 -11 3 51.28 3.47 8 -11 3 47.90 3.47 11 8 -3 64.13 7.06 11 8 3 54.16 5.89 -11 -8 -5 91.02 9.35 -11 -8 5 107.00 10.39 8 -11 -5 103.07 7.05 11 8 -5 111.51 8.51 11 8 5 108.34 7.06 -11 -8 -7 102.47 9.77 -11 -8 7 90.10 9.94 8 -11 -7 100.41 7.44 8 -11 -7 100.47 7.78 11 8 -7 109.50 8.68 11 8 7 111.92 6.77 -11 -8 -9 43.43 7.34 -11 -8 9 48.54 8.34 8 -11 -9 45.92 6.11 11 8 -9 55.25 6.94 11 8 9 56.21 5.25 -11 -8 -11 12.60 4.75 -11 -8 11 7.51 5.01 8 -11 -11 10.72 4.05 8 -11 -11 13.96 4.30 11 8 -11 20.63 5.23 11 8 11 12.96 3.14 11 8 11 14.51 3.10 -11 -8 -13 2.31 3.98 -11 -8 13 2.71 4.30 8 -11 -13 1.35 3.25 8 -11 -13 -0.97 3.31 11 8 -13 2.54 3.75 11 8 13 2.76 2.30 -11 -8 -15 0.22 3.58 11 8 -15 10.14 4.82 11 8 15 8.41 2.60 11 8 15 9.21 2.52 -11 -8 -17 30.08 6.33 -11 -8 17 39.12 7.68 -8 11 -17 30.86 6.50 11 8 -17 23.53 6.00 11 8 17 40.24 4.16 11 8 17 32.75 3.91 -11 -8 -19 69.65 8.56 -11 -8 19 85.68 10.70 -8 11 -19 84.33 9.81 11 8 -19 102.06 10.38 11 8 19 78.19 4.71 -11 -8 -21 103.18 9.59 -11 -8 21 127.91 12.70 -8 11 -21 132.60 11.55 11 8 -21 124.94 11.38 -11 -8 -23 94.61 9.66 -11 -8 23 111.18 12.11 -8 11 -23 126.53 11.25 11 8 -23 105.13 11.10 -11 -8 -25 37.59 6.93 -11 -8 25 52.90 9.58 -8 11 -25 50.39 8.25 11 8 -25 49.99 10.24 -11 -8 -27 5.65 4.45 -11 -8 27 16.01 6.50 -8 11 -27 2.08 5.20 11 8 -27 3.16 4.94 -11 -9 0 328.96 16.40 11 9 0 411.68 14.11 -11 -9 -2 275.64 15.01 -11 -9 2 242.49 14.70 9 -11 -2 272.38 12.40 9 -11 -2 251.66 7.89 11 9 -2 325.23 13.06 11 9 2 319.18 12.20 -11 -9 -4 122.94 11.00 -11 -9 4 136.46 11.96 9 -11 -4 131.69 6.91 9 -11 -4 120.56 6.88 11 9 -4 144.61 9.91 -11 -9 -6 47.40 7.88 -11 -9 6 37.20 7.53 9 -11 -6 48.19 5.44 9 -11 -6 38.62 5.05 11 9 -6 49.90 7.04 11 9 6 47.51 5.85 -11 -9 -8 5.26 4.59 -11 -9 8 3.26 4.66 9 -11 -8 4.24 2.85 9 -11 -8 2.73 3.21 11 9 -8 5.59 4.07 11 9 8 2.97 2.95 -11 -9 -10 31.95 6.82 9 -11 -10 31.43 5.01 9 -11 -10 30.89 5.28 11 9 -10 37.08 6.55 11 9 10 41.73 5.29 -11 -9 -12 83.83 9.80 -11 -9 12 97.00 11.02 9 -11 -12 95.31 7.91 9 -11 -12 85.93 8.13 11 9 -12 91.31 9.21 11 9 12 100.19 6.91 11 9 12 102.62 6.62 -11 -9 -14 144.41 11.55 -11 -9 14 126.50 12.44 9 -11 -14 154.18 9.64 9 -11 -14 144.10 10.15 11 9 -14 157.37 11.36 11 9 14 168.03 8.00 11 9 14 157.08 7.57 -11 -9 -16 121.19 11.00 -11 -9 16 118.71 12.00 -9 11 -16 127.29 10.85 11 9 -16 138.80 11.26 11 9 16 138.19 7.32 11 9 16 122.46 6.82 -11 -9 -18 52.35 8.18 -11 -9 18 43.75 8.39 -9 11 -18 61.15 8.64 11 9 -18 53.09 8.20 11 9 18 57.23 5.39 11 9 18 62.06 5.38 -11 -9 -20 8.31 4.94 -11 -9 20 1.86 5.12 -9 11 -20 7.25 4.71 11 9 -20 10.98 5.49 11 9 20 5.72 2.84 11 9 20 4.64 2.73 -11 -9 -22 3.37 4.36 -11 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15 12.07 3.85 11 10 15 11.49 3.42 -11 -10 -17 66.86 14.44 -11 -10 17 74.66 10.76 -10 11 -17 95.14 9.90 11 10 -17 92.54 10.41 11 10 17 93.86 7.28 11 10 17 90.11 6.86 -11 -10 -19 169.68 13.44 -11 -10 19 196.53 15.13 -10 11 -19 257.71 14.67 11 10 19 234.94 10.10 11 10 19 231.30 9.59 -11 -11 0 77.70 10.71 11 11 0 109.19 9.66 -11 -11 -2 68.60 10.15 -11 -11 2 63.04 9.85 11 11 -2 63.70 8.19 11 11 2 69.36 8.40 -11 -11 -4 27.02 7.21 -11 -11 4 26.63 7.39 11 11 -4 23.02 5.79 11 11 4 32.52 6.16 -11 -11 -6 3.63 4.92 -11 -11 6 5.22 5.44 11 11 -6 2.39 4.42 11 11 6 8.81 4.32 -11 -11 -8 3.94 4.80 -11 -11 8 -0.73 4.48 11 -11 -8 0.67 2.32 11 11 -8 -0.77 3.97 11 11 8 -1.45 3.31 -11 -11 -10 1.42 4.65 -11 -11 10 9.90 5.82 11 -11 -10 5.64 2.86 11 -11 -10 4.42 2.98 11 11 -10 -0.62 4.17 11 11 10 -0.44 3.51 -11 -11 -12 16.77 6.15 -11 -11 12 19.40 6.95 11 -11 -12 15.71 3.49 11 -11 -12 16.72 3.99 11 11 -12 27.09 6.74 11 11 12 16.33 4.63 -10 -12 0 72.87 10.38 10 12 0 80.60 9.47 -10 -12 -2 48.25 9.31 -10 -12 2 63.32 10.22 10 12 -2 62.26 8.46 10 12 2 61.46 8.17 -10 -12 -4 5.15 4.78 -10 -12 4 18.33 6.65 10 12 -4 18.39 6.00 10 12 4 27.41 5.98 -10 -12 -6 0.58 4.36 -10 -12 6 -0.04 5.01 10 12 -6 1.76 4.42 10 12 6 2.01 3.87 -10 -12 -8 32.00 7.74 -10 -12 8 25.00 7.38 10 12 -8 35.88 7.25 10 12 8 44.65 7.06 -10 -12 -10 111.23 12.15 -10 -12 10 107.33 12.39 10 12 -10 129.37 12.10 10 12 10 128.69 10.61 -10 -12 12 174.81 15.23 10 12 -12 207.02 21.28 10 12 12 187.71 11.78 12 -10 -12 144.86 6.95 -9 -12 -1 0.38 4.69 -9 -12 1 6.65 5.28 9 12 -1 15.15 5.51 9 12 1 11.37 4.94 -9 -12 -3 71.94 10.08 -9 -12 3 79.35 10.72 9 12 -3 110.29 10.76 9 12 3 110.08 10.13 -9 -12 -5 150.09 12.93 -9 -12 5 155.36 13.47 9 12 -5 188.42 12.91 9 12 5 208.54 12.70 -9 -12 -7 133.35 12.54 -9 -12 7 138.93 13.12 9 12 -7 187.95 13.17 9 12 7 178.77 11.79 -9 -12 -9 111.69 12.10 -9 -12 9 125.37 12.34 9 12 -9 147.60 12.16 9 12 9 145.60 10.93 -9 -12 -11 93.93 11.50 -9 -12 11 88.04 11.65 9 12 -11 105.08 11.16 9 12 11 107.03 9.73 12 -9 -11 78.53 5.26 -12 9 -13 38.21 9.66 -9 -12 -13 44.24 8.50 -9 -12 13 45.08 9.12 9 12 -13 66.40 10.67 9 12 13 38.76 6.72 12 -9 -13 35.88 4.52 12 -9 -13 47.02 5.60 -12 9 -15 0.09 3.08 -12 9 -15 8.08 4.28 -9 -12 -15 5.00 5.27 -9 -12 15 -2.53 4.95 9 12 -15 5.88 5.37 12 -9 -15 4.60 3.12 -12 9 -17 13.18 4.72 -9 -12 -17 2.41 4.99 -9 -12 17 10.91 6.10 9 12 -17 7.95 5.73 -12 8 0 117.85 8.73 -8 -12 0 113.28 13.61 8 12 0 127.68 11.00 -12 8 -2 112.80 8.50 -12 8 2 165.34 10.72 -8 -12 -2 90.02 15.21 -8 -12 2 120.31 12.00 8 12 -2 127.91 10.97 8 12 2 144.78 11.23 -12 8 -4 96.88 7.92 -12 8 4 137.16 10.25 -8 -12 -4 86.71 16.80 -8 -12 4 84.64 10.49 8 12 -4 115.11 10.86 8 12 4 101.33 9.81 -12 8 -6 42.82 5.89 -12 8 6 50.62 7.67 -8 -12 -6 29.53 8.28 -8 -12 6 38.17 7.85 8 12 -6 42.91 7.55 8 12 6 51.22 7.30 -12 8 -8 3.42 2.75 -12 8 8 3.51 4.13 -8 -12 -8 -1.16 4.44 -8 -12 8 6.24 4.87 8 12 -8 3.37 4.71 8 12 8 7.53 4.15 -12 8 -10 5.40 3.10 -12 8 10 10.67 4.98 -8 -12 -10 5.81 5.00 -8 -12 10 7.28 5.36 8 12 -10 2.34 4.58 12 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7 3 23.52 5.26 -12 7 3 15.53 3.99 -7 -12 -3 11.50 5.20 -7 -12 3 12.03 5.59 7 12 -3 19.26 5.78 7 12 3 10.09 4.77 -12 7 -5 22.30 4.43 -12 7 -5 21.68 4.35 -12 7 5 23.50 5.43 -12 7 5 18.04 4.35 -7 -12 -5 11.03 5.67 -7 -12 5 14.80 5.79 7 12 -5 32.95 7.02 -12 7 -7 9.58 3.14 -12 7 7 11.67 4.60 -12 7 7 5.56 4.30 -7 -12 -7 11.13 5.48 -7 -12 7 11.10 5.83 7 12 -7 10.13 5.01 -12 7 -9 10.24 3.06 -12 7 9 19.79 5.49 -7 -12 -9 11.31 5.36 7 12 -9 17.73 5.57 -12 7 -11 10.02 3.38 -12 7 11 9.42 4.78 -7 -12 -11 8.76 4.98 -7 -12 11 4.77 5.33 7 12 -11 3.24 4.65 12 -7 -11 10.08 2.75 -12 7 -13 4.75 3.04 -12 7 -13 6.77 2.81 -12 7 13 4.86 4.47 -7 -12 13 8.39 5.29 7 12 -13 -0.86 3.98 12 -7 -13 0.67 2.19 -12 7 -15 -0.40 2.73 -12 7 -15 -1.06 2.26 -7 -12 -15 0.04 4.49 -7 -12 15 -1.80 4.44 7 12 -15 2.60 4.80 12 -7 -15 -5.29 1.97 -12 7 -17 6.72 3.25 -12 7 -17 6.17 2.92 -12 7 17 9.48 5.27 -7 -12 -17 6.76 4.92 -7 -12 17 7.52 5.44 7 12 -17 3.53 5.48 12 -7 -17 5.38 3.04 -12 7 -19 14.58 3.89 -12 7 19 22.55 6.71 -7 -12 -19 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2.48 0.00 -2 15 21 0.19 0.00 0 15 21 0.26 0.00 2 15 21 -0.87 0.00 4 15 21 0.51 0.00 6 15 21 -1.78 0.00 -1 16 21 -1.98 0.00 1 16 21 -0.71 0.00 11 11 22 -0.86 0.00 -10 12 22 -0.96 0.00 10 12 22 1.96 0.00 -9 13 22 1.83 0.00 -7 13 22 1.93 0.00 7 13 22 -0.87 0.00 9 13 22 0.96 0.00 -6 14 22 -1.90 0.00 -4 14 22 0.31 0.00 4 14 22 -4.96 0.00 6 14 22 -1.65 0.00 -5 15 22 -0.65 0.00 -3 15 22 -0.35 0.00 -1 15 22 -2.14 0.00 1 15 22 -1.25 0.00 3 15 22 3.41 0.00 5 15 22 -0.63 0.00 0 16 22 -1.18 0.00 -10 11 23 -0.71 0.00 10 11 23 1.66 0.00 -9 12 23 -2.35 0.00 9 12 23 0.21 0.00 -8 13 23 1.03 0.00 8 13 23 -0.08 0.00 -7 14 23 -0.01 0.00 -5 14 23 1.09 0.00 5 14 23 -1.69 0.00 7 14 23 0.90 0.00 -4 15 23 0.40 0.00 -2 15 23 -1.08 0.00 0 15 23 -1.49 0.00 2 15 23 2.63 0.00 4 15 23 1.59 0.00 -9 11 24 -4.37 0.00 9 11 24 0.59 0.00 11 11 24 -0.97 0.00 -10 12 24 -0.76 0.00 -8 12 24 3.03 0.00 8 12 24 1.99 0.00 10 12 24 -0.28 0.00 -7 13 24 -1.63 0.00 7 13 24 -0.40 0.00 -6 14 24 0.18 0.00 -4 14 24 -1.18 0.00 4 14 24 -1.52 0.00 6 14 24 0.92 0.00 -3 15 24 1.78 0.00 -1 15 24 1.70 0.00 1 15 24 -0.51 0.00 3 15 24 2.10 0.00 -10 11 25 -0.22 0.00 10 11 25 -1.51 0.00 -9 12 25 -1.16 0.00 9 12 25 0.48 0.00 -8 13 25 3.55 0.00 -6 13 25 1.68 0.00 6 13 25 -1.11 0.00 8 13 25 0.51 0.00 -5 14 25 -2.65 0.00 -3 14 25 1.18 0.00 -1 14 25 1.90 0.00 1 14 25 -2.16 0.00 3 14 25 -0.08 0.00 5 14 25 -1.38 0.00 -4 15 25 0.52 0.00 -2 15 25 -2.27 0.00 0 15 25 -2.80 0.00 2 15 25 -2.07 0.00 4 15 25 -0.75 0.00 10 10 26 -0.76 0.00 -9 11 26 0.10 0.00 9 11 26 1.58 0.00 -8 12 26 -2.34 0.00 8 12 26 -2.28 0.00 -7 13 26 3.03 0.00 -5 13 26 5.42 0.00 5 13 26 -1.89 0.00 7 13 26 1.51 0.00 -6 14 26 0.34 0.00 -4 14 26 -1.30 0.00 -2 14 26 -2.31 0.00 0 14 26 -1.35 0.00 2 14 26 0.79 0.00 4 14 26 -1.14 0.00 6 14 26 -1.57 0.00 -3 15 26 0.56 0.00 -1 15 26 0.51 0.00 1 15 26 0.83 0.00 3 15 26 0.42 0.00 -10 11 27 -4.57 0.00 10 11 27 -1.43 0.00 -9 12 27 2.98 0.00 -7 12 27 4.06 0.00 7 12 27 1.67 0.00 9 12 27 -2.42 0.00 -6 13 27 -1.26 0.00 6 13 27 -3.89 0.00 -5 14 27 0.58 0.00 -3 14 27 -0.27 0.00 -1 14 27 2.61 0.00 1 14 27 -0.08 0.00 3 14 27 0.14 0.00 5 14 27 0.05 0.00 -2 15 27 0.05 0.00 0 15 27 -1.05 0.00 2 15 27 -1.59 0.00 10 10 28 -1.84 0.00 -9 11 28 1.68 0.00 9 11 28 1.83 0.00 -8 12 28 -1.12 0.00 8 12 28 0.07 0.00 -7 13 28 1.17 0.00 -5 13 28 0.81 0.00 5 13 28 1.87 0.00 7 13 28 2.50 0.00 -4 14 28 -1.01 0.00 -2 14 28 -1.66 0.00 0 14 28 -0.45 0.00 2 14 28 -2.70 0.00 4 14 28 -0.11 0.00 -1 15 28 2.35 0.00 1 15 28 1.78 0.00 -9 10 29 1.66 0.00 9 10 29 -0.39 0.00 -10 11 29 -2.43 0.00 -8 11 29 -4.82 0.00 8 11 29 5.12 0.00 10 11 29 3.12 0.00 -7 12 29 3.83 0.00 7 12 29 -3.15 0.00 -6 13 29 -2.07 0.00 -4 13 29 -1.50 0.00 4 13 29 -2.90 0.00 6 13 29 -4.97 0.00 -5 14 29 5.00 0.00 -3 14 29 1.79 0.00 -1 14 29 -1.48 0.00 1 14 29 -1.42 0.00 3 14 29 -3.49 0.00 5 14 29 -0.35 0.00 10 10 30 1.81 0.00 -9 11 30 -3.20 0.00 -7 11 30 -7.52 0.00 7 11 30 -3.81 0.00 9 11 30 -3.04 0.00 -8 12 30 4.70 0.00 -6 12 30 4.67 0.00 6 12 30 8.11 0.00 8 12 30 7.31 0.00 -5 13 30 -0.32 0.00 -3 13 30 -4.22 0.00 -1 13 30 -5.37 0.00 1 13 30 -4.95 0.00 3 13 30 -2.26 0.00 5 13 30 -2.66 0.00 -4 14 30 -1.76 0.00 -2 14 30 4.68 0.00 0 14 30 2.41 0.00 2 14 30 3.15 0.00 4 14 30 3.38 0.00 -9 10 31 -5.20 0.00 9 10 31 4.34 0.00 -8 11 31 1.31 0.00 8 11 31 -1.96 0.00 -7 12 31 -2.27 0.00 -5 12 31 -0.76 0.00 5 12 31 -0.20 0.00 7 12 31 2.50 0.00 -6 13 31 0.94 0.00 -4 13 31 3.25 0.00 -2 13 31 5.38 0.00 0 13 31 5.13 0.00 2 13 31 5.31 0.00 4 13 31 2.89 0.00 6 13 31 -1.75 0.00 -3 14 31 -0.48 0.00 -1 14 31 1.96 0.00 1 14 31 -2.49 0.00 3 14 31 0.90 0.00 9 9 32 7.84 0.00 -8 10 32 -4.65 0.00 8 10 32 -0.06 0.00 10 10 32 -1.06 0.00 -9 11 32 0.38 0.00 -7 11 32 -0.85 0.00 7 11 32 0.71 0.00 9 11 32 3.72 0.00 -6 12 32 -0.86 0.00 -4 12 32 -1.66 0.00 4 12 32 -4.85 0.00 6 12 32 -1.10 0.00 -5 13 32 6.26 0.00 -3 13 32 1.41 0.00 -1 13 32 2.53 0.00 1 13 32 3.67 0.00 3 13 32 0.16 0.00 5 13 32 -0.13 0.00 -2 14 32 2.01 0.00 0 14 32 -2.80 0.00 2 14 32 -1.14 0.00 -9 10 33 -2.38 0.00 9 10 33 0.86 0.00 -8 11 33 2.26 0.00 -6 11 33 -1.04 0.00 6 11 33 2.29 0.00 8 11 33 0.86 0.00 -7 12 33 1.27 0.00 -5 12 33 3.24 0.00 -3 12 33 2.66 0.00 3 12 33 -0.72 0.00 5 12 33 2.03 0.00 7 12 33 3.21 0.00 -4 13 33 -0.56 0.00 -2 13 33 0.89 0.00 0 13 33 -1.91 0.00 2 13 33 1.12 0.00 4 13 33 -2.19 0.00 -1 14 33 -0.54 0.00 1 14 33 -1.43 0.00 9 9 34 2.56 0.00 -8 10 34 0.20 0.00 8 10 34 0.25 0.00 -7 11 34 -2.14 0.00 -5 11 34 -3.60 0.00 5 11 34 -3.61 0.00 7 11 34 0.52 0.00 -6 12 34 2.46 0.00 -4 12 34 4.50 0.00 -2 12 34 2.85 0.00 0 12 34 -0.81 0.00 2 12 34 -0.49 0.00 4 12 34 1.30 0.00 6 12 34 2.63 0.00 -3 13 34 -1.81 0.00 -1 13 34 4.83 0.00 1 13 34 3.34 0.00 3 13 34 0.42 0.00 -8 9 35 -0.02 0.00 8 9 35 4.78 0.00 -9 10 35 -1.26 0.00 -7 10 35 -0.95 0.00 7 10 35 -5.48 0.00 9 10 35 -0.07 0.00 -6 11 35 -0.32 0.00 6 11 35 0.41 0.00 -5 12 35 -0.69 0.00 -3 12 35 -0.70 0.00 -1 12 35 -0.65 0.00 1 12 35 -1.31 0.00 3 12 35 -0.85 0.00 5 12 35 0.18 0.00 -2 13 35 0.87 0.00 0 13 35 1.77 0.00 2 13 35 0.57 0.00 9 9 36 0.03 0.00 -8 10 36 0.72 0.00 -6 10 36 5.31 0.00 6 10 36 3.45 0.00 8 10 36 -0.07 0.00 -7 11 36 0.02 0.00 -5 11 36 -1.69 0.00 5 11 36 -1.17 0.00 7 11 36 -1.48 0.00 -4 12 36 -0.12 0.00 -2 12 36 1.61 0.00 0 12 36 -0.06 0.00 2 12 36 -0.28 0.00 4 12 36 -0.22 0.00 -1 13 36 -2.06 0.00 1 13 36 -1.41 0.00 -8 9 37 1.53 0.00 8 9 37 -7.71 0.00 -7 10 37 -4.99 0.00 -5 10 37 -10.58 0.00 5 10 37 0.24 0.00 7 10 37 2.30 0.00 -6 11 37 2.44 0.00 -4 11 37 1.31 0.00 -2 11 37 5.07 0.00 2 11 37 -1.63 0.00 4 11 37 -1.56 0.00 6 11 37 0.44 0.00 -5 12 37 -5.37 0.00 -3 12 37 -0.33 0.00 -1 12 37 -1.79 0.00 1 12 37 -0.14 0.00 3 12 37 1.78 0.00 5 12 37 1.17 0.00 0 13 37 2.30 0.00 8 8 38 -0.04 0.00 -7 9 38 -2.15 0.00 7 9 38 1.69 0.00 -6 10 38 -3.28 0.00 -4 10 38 -8.68 0.00 4 10 38 0.71 0.00 6 10 38 -2.24 0.00 -5 11 38 -1.42 0.00 -3 11 38 3.19 0.00 -1 11 38 -0.65 0.00 1 11 38 0.39 0.00 3 11 38 2.94 0.00 5 11 38 4.42 0.00 -4 12 38 -5.21 0.00 -2 12 38 -2.72 0.00 0 12 38 -0.84 0.00 2 12 38 -3.41 0.00 4 12 38 -2.97 0.00 -7 8 39 -6.34 0.00 7 8 39 -0.20 0.00 -8 9 39 0.74 0.00 -6 9 39 3.17 0.00 6 9 39 -3.12 0.00 8 9 39 -3.39 0.00 -7 10 39 -1.12 0.00 -5 10 39 -1.95 0.00 -3 10 39 -1.01 0.00 3 10 39 2.44 0.00 5 10 39 2.92 0.00 7 10 39 1.20 0.00 -4 11 39 1.20 0.00 -2 11 39 1.10 0.00 0 11 39 -0.91 0.00 2 11 39 -2.85 0.00 4 11 39 -1.69 0.00 -3 12 39 2.44 0.00 -1 12 39 -1.24 0.00 1 12 39 -1.39 0.00 3 12 39 -1.41 0.00 8 8 40 5.40 0.00 -7 9 40 -3.41 0.00 -5 9 40 -7.35 0.00 5 9 40 -1.53 0.00 7 9 40 -4.73 0.00 -6 10 40 5.47 0.00 -4 10 40 4.62 0.00 -2 10 40 4.56 0.00 0 10 40 2.96 0.00 2 10 40 4.18 0.00 4 10 40 -0.54 0.00 6 10 40 1.73 0.00 -5 11 40 -2.28 0.00 -3 11 40 -0.67 0.00 -1 11 40 -2.85 0.00 1 11 40 -5.11 0.00 3 11 40 -3.26 0.00 5 11 40 -1.37 0.00 0 12 40 -0.57 0.00 -7 8 41 0.07 0.00 7 8 41 -1.76 0.00 -6 9 41 -2.72 0.00 -4 9 41 -3.25 0.00 4 9 41 3.53 0.00 6 9 41 -0.40 0.00 -5 10 41 -1.76 0.00 -3 10 41 0.34 0.00 -1 10 41 3.63 0.00 1 10 41 -0.31 0.00 3 10 41 -1.73 0.00 5 10 41 -2.39 0.00 -4 11 41 0.19 0.00 -2 11 41 0.52 0.00 0 11 41 -0.76 0.00 2 11 41 -0.18 0.00 4 11 41 2.15 0.00 7 7 42 -1.18 0.00 -6 8 42 0.47 0.00 6 8 42 -4.35 0.00 8 8 42 -0.22 0.00 -7 9 42 -0.20 0.00 -5 9 42 3.19 0.00 -3 9 42 3.50 0.00 3 9 42 1.62 0.00 5 9 42 5.79 0.00 7 9 42 -0.13 0.00 -4 10 42 1.75 0.00 -2 10 42 -2.78 0.00 0 10 42 3.24 0.00 2 10 42 4.14 0.00 4 10 42 2.68 0.00 -3 11 42 -0.54 0.00 -1 11 42 1.96 0.00 1 11 42 0.65 0.00 3 11 42 0.68 0.00 -6 7 43 -2.35 0.00 6 7 43 -2.61 0.00 -7 8 43 0.76 0.00 -5 8 43 0.35 0.00 5 8 43 1.62 0.00 7 8 43 1.96 0.00 -6 9 43 0.19 0.00 -4 9 43 0.84 0.00 -2 9 43 1.73 0.00 0 9 43 0.75 0.00 2 9 43 2.06 0.00 4 9 43 0.42 0.00 6 9 43 -1.77 0.00 -3 10 43 -0.78 0.00 -1 10 43 -2.50 0.00 1 10 43 -0.55 0.00 3 10 43 -3.80 0.00 0 11 43 -1.34 0.00 6 6 44 0.87 0.00 -5 7 44 0.74 0.00 5 7 44 4.56 0.00 7 7 44 1.82 0.00 -6 8 44 -2.32 0.00 -4 8 44 1.77 0.00 -2 8 44 -2.89 0.00 2 8 44 7.48 0.00 4 8 44 -1.33 0.00 6 8 44 -3.05 0.00 -5 9 44 1.31 0.00 -3 9 44 -1.81 0.00 -1 9 44 1.38 0.00 1 9 44 -3.19 0.00 3 9 44 0.88 0.00 5 9 44 1.58 0.00 -2 10 44 0.65 0.00 0 10 44 3.44 0.00 2 10 44 4.11 0.00 -5 6 45 -0.25 0.00 5 6 45 1.65 0.00 -6 7 45 0.65 0.00 -4 7 45 3.62 0.00 4 7 45 -0.04 0.00 6 7 45 0.01 0.00 -5 8 45 0.44 0.00 -3 8 45 -4.58 0.00 -1 8 45 -1.80 0.00 1 8 45 -3.42 0.00 3 8 45 -2.30 0.00 5 8 45 0.94 0.00 -4 9 45 0.03 0.00 -2 9 45 -0.29 0.00 0 9 45 0.33 0.00 2 9 45 0.21 0.00 4 9 45 2.48 0.00 -1 10 45 -1.65 0.00 1 10 45 -0.79 0.00 5 5 46 -3.60 0.00 -4 6 46 6.81 0.00 4 6 46 4.83 0.00 6 6 46 4.00 0.00 -5 7 46 -1.60 0.00 -3 7 46 -0.47 0.00 -1 7 46 3.23 0.00 1 7 46 -2.38 0.00 3 7 46 -2.96 0.00 5 7 46 -1.78 0.00 -4 8 46 5.28 0.00 -2 8 46 7.42 0.00 0 8 46 2.80 0.00 2 8 46 1.92 0.00 4 8 46 -1.64 0.00 -3 9 46 -0.98 0.00 -1 9 46 -0.77 0.00 1 9 46 -2.08 0.00 3 9 46 -0.96 0.00 -4 5 47 -1.62 0.00 4 5 47 1.72 0.00 -5 6 47 -3.01 0.00 -3 6 47 -1.78 0.00 3 6 47 -3.31 0.00 5 6 47 0.10 0.00 -6 7 47 1.59 0.00 -4 7 47 3.49 0.00 -2 7 47 -0.26 0.00 0 7 47 -4.14 0.00 2 7 47 0.57 0.00 4 7 47 0.89 0.00 6 7 47 0.92 0.00 -3 8 47 -0.23 0.00 -1 8 47 -0.29 0.00 1 8 47 0.73 0.00 3 8 47 1.23 0.00 -2 9 47 0.74 0.00 0 9 47 -1.25 0.00 2 9 47 0.79 0.00 4 4 48 -8.99 0.00 -3 5 48 4.26 0.00 3 5 48 4.95 0.00 5 5 48 3.37 0.00 -4 6 48 -2.08 0.00 -2 6 48 -3.85 0.00 0 6 48 -5.48 0.00 2 6 48 -0.86 0.00 4 6 48 1.75 0.00 6 6 48 0.94 0.00 -5 7 48 0.64 0.00 -3 7 48 -2.62 0.00 -1 7 48 1.78 0.00 1 7 48 3.65 0.00 3 7 48 1.54 0.00 5 7 48 0.48 0.00 -2 8 48 -1.42 0.00 0 8 48 -3.60 0.00 2 8 48 -3.38 0.00 -3 4 49 -0.27 0.00 3 4 49 0.35 0.00 -4 5 49 2.04 0.00 -2 5 49 3.87 0.00 0 5 49 0.08 0.00 2 5 49 1.61 0.00 4 5 49 -0.21 0.00 -5 6 49 -0.65 0.00 -3 6 49 -0.56 0.00 -1 6 49 3.33 0.00 1 6 49 3.03 0.00 3 6 49 0.48 0.00 5 6 49 1.98 0.00 -4 7 49 -1.19 0.00 -2 7 49 4.30 0.00 0 7 49 0.58 0.00 2 7 49 1.09 0.00 4 7 49 -0.13 0.00 -1 8 49 1.12 0.00 1 8 49 0.74 0.00 3 3 50 1.92 0.00 -2 4 50 -1.56 0.00 0 4 50 -3.18 0.00 2 4 50 -1.58 0.00 4 4 50 -1.14 0.00 -3 5 50 -1.06 0.00 -1 5 50 2.07 0.00 1 5 50 1.69 0.00 3 5 50 0.53 0.00 5 5 50 -0.76 0.00 -4 6 50 -1.10 0.00 -2 6 50 1.20 0.00 0 6 50 -1.48 0.00 2 6 50 0.03 0.00 4 6 50 -1.02 0.00 -1 7 50 -0.45 0.00 1 7 50 0.11 0.00 0 1 51 0.62 0.00 -1 2 51 2.93 0.00 1 2 51 1.21 0.00 -2 3 51 -0.58 0.00 0 3 51 0.27 0.00 2 3 51 1.45 0.00 -3 4 51 1.01 0.00 -1 4 51 3.57 0.00 1 4 51 3.00 0.00 3 4 51 1.85 0.00 -4 5 51 0.06 0.00 -2 5 51 -1.20 0.00 0 5 51 -1.57 0.00 2 5 51 -1.32 0.00 4 5 51 0.29 0.00 -3 6 51 -1.34 0.00 -1 6 51 -1.29 0.00 1 6 51 1.60 0.00 3 6 51 2.66 0.00 0 0 0 0.00 0.00 # SQUEEZE RESULTS (Version = 180518) # Note: Data are Listed for all Voids in the P1 Unit Cell # i.e. Centre of Gravity, Solvent Accessible Volume, # Recovered number of Electrons in the Void and # Details about the Squeezed Material loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 -0.041 -0.032 -0.003 4133 750 ' ' # Missing Reflections Below sin(th)/lambda = 0.25 loop_ _platon_missing_refln_index_h _platon_missing_refln_index_k _platon_missing_refln_index_l _platon_missing_refln_theta 0 2 0 3.050 2 2 0 4.315 0 1 1 1.598 -2 3 1 5.525 0 0 2 0.959 0 1 3 2.097 -1 2 3 3.702 0 0 4 1.919 -1 2 5 4.171 -1 4 5 6.742 -1 2 7 4.790 0 0 18 8.667 _platon_squeeze_void_probe_radius 1.20 _platon_squeeze_details ) TITL mo_68301_0m_a.res in I4/m CELL 13.3591 13.3591 42.4460 90.00 90.00 90.00 SPGR I4/m # Solvent Accessible Volume = 4126 # Electrons Found in S.A.V. = 743 # Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others C101 1.000 0.490 0.203 ! 7.83 eA-3 C102 0.500 0.497 0.047 ! 5.19 eA-3 C103 1.000 0.502 0.172 ! 4.11 eA-3 C104 0.121 0.569 0.166 ! 3.37 eA-3 C105 0.033 0.533 0.147 ! 3.35 eA-3 Q106 0.984 0.735 0.226 ! 2.95 eA-3 C107 0.500 0.516 0.195 ! 2.93 eA-3 C108 0.500 0.496 0.328 ! 2.86 eA-3 C109 0.500 0.492 0.375 ! 2.70 eA-3 C110 0.500 0.994 0.117 ! 2.54 eA-3 C111 0.500 0.505 0.352 ! 2.32 eA-3 C112 0.783 0.984 0.000 ! 1.84 eA-3 C113 1.000 1.004 0.258 ! 1.67 eA-3 C114 0.500 0.511 0.109 ! 1.64 eA-3 C115 0.500 0.490 0.172 ! 1.47 eA-3 C116 0.372 0.543 0.195 ! 1.45 eA-3 Q117 0.253 0.266-0.001 ! 1.38 eA-3 C118 0.440 0.970 0.467 ! 1.24 eA-3 Q119 0.347 0.608 0.017 ! 1.21 eA-3 C120 0.433 0.109 0.001 ! 1.05 eA-3 C121 0.879 0.438 0.021 ! 0.99 eA-3 C122 0.093 0.567 0.038 ! 0.98 eA-3 C123 0.500 1.000 0.000 ! 0.94 eA-3 C124 0.957 0.469-0.005 ! 0.93 eA-3 Q125 0.847 0.641-0.002 ! 0.91 eA-3 C126 1.000 0.502 0.023 ! 0.83 eA-3 Q127 0.315 0.223 0.374 ! 0.83 eA-3 Q128 0.153 0.706 0.476 ! 0.81 eA-3 Q129 0.861 0.234 0.383 ! 0.79 eA-3 Q130 1.000 0.498 0.234 ! 0.77 eA-3 Q131 0.168 0.704 0.085 ! 0.76 eA-3 C132 0.434 0.582 0.202 ! 0.75 eA-3 C133 1.000 1.001 0.070 ! 0.75 eA-3 C134 0.476 0.389 0.163 ! 0.74 eA-3 C135 0.096 0.125 0.001 ! 0.74 eA-3 Q136 0.751 0.949 0.054 ! 0.70 eA-3 Q137 0.704 0.838 0.445 ! 0.68 eA-3 C138 0.552 0.190 0.475 ! 0.67 eA-3 C139 0.970 0.937 0.000 ! 0.66 eA-3 C140 0.500 0.989 0.047 ! 0.66 eA-3 Q141 0.717 0.161 0.166 ! 0.66 eA-3 Q142 0.450 0.709 0.015 ! 0.65 eA-3 C143 0.856 0.576 0.415 ! 0.64 eA-3 Q144 0.106 0.419 0.188 ! 0.64 eA-3 C145 0.644 0.920 0.913 ! 0.64 eA-3 Q146 0.854 0.491 0.237 ! 0.63 eA-3 Q147 0.043 0.788 0.132 ! 0.62 eA-3 Q148 0.129 0.313 0.404 ! 0.62 eA-3 Q149 0.685 0.923 0.054 ! 0.61 eA-3 C150 0.437 0.890 0.436 ! 0.61 eA-3 Q151 0.846 0.300 0.264 ! 0.60 eA-3 Q152 0.279 0.474 0.190 ! 0.59 eA-3 C153 0.951 0.109 0.001 ! 0.55 eA-3 Q154 0.265 0.608 0.187 ! 0.55 eA-3 Q155 0.815 0.892 0.225 ! 0.54 eA-3 C156 0.464 0.858 0.425 ! 0.54 eA-3 Q157 0.498 0.828 0.001 ! 0.54 eA-3 Q158 0.675 0.971 0.480 ! 0.54 eA-3 Q159 0.224 0.891 0.003 ! 0.53 eA-3 Q160 0.767 0.098 0.102 ! 0.53 eA-3 Q161 0.608 0.740 0.212 ! 0.52 eA-3 C162 0.250 0.068 0.021 ! 0.52 eA-3 C163 0.548 0.729 0.172 ! 0.52 eA-3 Q164 0.581 0.529 0.327 ! 0.51 eA-3 Q165 0.049 0.830 0.195 ! 0.51 eA-3 Q166 0.392 0.253 0.100 ! 0.51 eA-3 ) ; _shelx_fab_checksum 235 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, z' '-y, x, z' 'y, -x, z' 'x+1/2, y+1/2, z+1/2' '-x+1/2, -y+1/2, z+1/2' '-y+1/2, x+1/2, z+1/2' 'y+1/2, -x+1/2, z+1/2' '-x, -y, -z' 'x, y, -z' 'y, -x, -z' '-y, x, -z' '-x+1/2, -y+1/2, -z+1/2' 'x+1/2, y+1/2, -z+1/2' 'y+1/2, -x+1/2, -z+1/2' '-y+1/2, x+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 Zn1 Zn 0.33746(5) 0.22571(5) 0.28444(2) 0.0282(3) Uani 1 1 d . . . N5 N 0.6417(4) 0.2754(3) 0.27276(11) 0.0284(10) Uani 1 1 d . . . N4 N 0.6254(4) 0.2112(4) 0.24794(10) 0.0279(10) Uani 1 1 d . . . N3 N 0.4822(7) 0.2325(7) 0.27279(15) 0.0784(15) Uani 1 1 d . . . O1 O 0.2932(5) 0.1712(4) 0.32428(11) 0.0582(14) Uani 1 1 d . . . O2 O 0.3853(4) 0.3024(5) 0.33733(11) 0.0599(15) Uani 1 1 d . . . C10 C 0.5552(4) 0.2873(4) 0.28683(13) 0.0292(12) Uani 1 1 d . . . H10 H 0.544834 0.329195 0.304631 0.035 Uiso 1 1 calc R . . C9 C 0.5301(4) 0.1885(4) 0.24911(14) 0.0319(13) Uani 1 1 d . . . H9 H 0.498408 0.144894 0.234505 0.038 Uiso 1 1 calc R . . C8 C 0.3305(7) 0.2316(8) 0.34485(18) 0.065(2) Uani 1 1 d . . . C5 C 0.3057(9) 0.2136(9) 0.37870(10) 0.151(3) Uani 1 1 d . . . C6 C 0.3510(8) 0.2713(8) 0.40195(14) 0.151(3) Uani 1 1 d G . . H6 H 0.399465 0.320145 0.396350 0.182 Uiso 1 1 calc R . . C7 C 0.3253(9) 0.2574(8) 0.43338(12) 0.151(3) Uani 1 1 d G . . H7 H 0.356203 0.296811 0.449264 0.182 Uiso 1 1 calc R . . C2 C 0.2543(9) 0.1859(9) 0.44157(10) 0.151(3) Uani 1 1 d G . . C3 C 0.2090(8) 0.1283(8) 0.41832(14) 0.151(3) Uani 1 1 d G . . H3 H 0.160544 0.079377 0.423920 0.182 Uiso 1 1 calc R . . C4 C 0.2347(8) 0.1421(8) 0.38689(12) 0.151(3) Uani 1 1 d G . . H4 H 0.203804 0.102711 0.371006 0.182 Uiso 1 1 calc R . . N1 N 0.1586(7) 0.1097(7) 0.48375(15) 0.0784(15) Uani 1 1 d . . . N2 N 0.2941(10) 0.1900(9) 0.500000 0.0784(15) Uani 1 2 d S T P C1 C 0.2346(12) 0.1583(11) 0.4751(2) 0.172(10) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Zn1 0.0284(4) 0.0356(4) 0.0205(4) -0.0037(3) -0.0035(2) 0.0042(3) N5 0.034(3) 0.028(2) 0.024(2) -0.0021(19) 0.001(2) -0.0030(19) N4 0.033(3) 0.031(2) 0.020(2) -0.0052(18) 0.0008(19) 0.001(2) N3 0.105(4) 0.100(4) 0.030(2) -0.007(3) -0.006(3) -0.020(3) O1 0.079(4) 0.075(4) 0.020(2) 0.005(2) -0.001(2) 0.005(3) O2 0.065(4) 0.083(4) 0.031(2) 0.002(3) -0.003(2) 0.020(3) C10 0.031(3) 0.031(3) 0.026(3) -0.011(2) -0.002(2) -0.004(2) C9 0.030(3) 0.036(3) 0.030(3) -0.009(2) 0.000(2) 0.001(2) C8 0.066(5) 0.098(7) 0.030(4) 0.004(4) 0.003(4) -0.010(5) C5 0.211(7) 0.220(7) 0.0235(19) -0.001(3) 0.004(3) -0.111(6) C6 0.211(7) 0.220(7) 0.0235(19) -0.001(3) 0.004(3) -0.111(6) C7 0.211(7) 0.220(7) 0.0235(19) -0.001(3) 0.004(3) -0.111(6) C2 0.211(7) 0.220(7) 0.0235(19) -0.001(3) 0.004(3) -0.111(6) C3 0.211(7) 0.220(7) 0.0235(19) -0.001(3) 0.004(3) -0.111(6) C4 0.211(7) 0.220(7) 0.0235(19) -0.001(3) 0.004(3) -0.111(6) N1 0.105(4) 0.100(4) 0.030(2) -0.007(3) -0.006(3) -0.020(3) N2 0.105(4) 0.100(4) 0.030(2) -0.007(3) -0.006(3) -0.020(3) C1 0.201(17) 0.29(2) 0.027(5) -0.012(8) -0.003(7) -0.141(18) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 N5 Zn1 N4 106.36(19) 4_565 16_545 N5 Zn1 C8 101.8(3) 4_565 . N4 Zn1 C8 133.3(3) 16_545 . N3 Zn1 N5 107.3(3) . 4_565 N3 Zn1 N4 100.0(3) . 16_545 N3 Zn1 C8 106.3(3) . . O1 Zn1 N5 114.8(2) . 4_565 O1 Zn1 N4 104.2(2) . 16_545 O1 Zn1 N3 122.0(3) . . O1 Zn1 C8 29.2(3) . . N4 N5 Zn1 125.7(4) . 3_655 C10 N5 Zn1 127.7(4) . 3_655 C10 N5 N4 106.6(4) . . N5 N4 Zn1 128.0(4) . 15 C9 N4 Zn1 126.4(4) . 15 C9 N4 N5 105.6(4) . . C10 N3 Zn1 127.6(6) . . C9 N3 Zn1 129.3(6) . . C9 N3 C10 103.0(7) . . C8 O1 Zn1 103.8(5) . . N5 C10 N3 111.6(6) . . N5 C10 H10 124.2 . . N3 C10 H10 124.2 . . N4 C9 N3 113.2(6) . . N4 C9 H9 123.4 . . N3 C9 H9 123.4 . . O1 C8 Zn1 47.0(4) . . O1 C8 C5 117.7(8) . . O2 C8 Zn1 75.2(4) . . O2 C8 O1 122.2(7) . . O2 C8 C5 120.1(8) . . C5 C8 Zn1 164.5(7) . . C6 C5 C8 119.8(6) . . C6 C5 C4 120.0 . . C4 C5 C8 120.2(6) . . C5 C6 H6 120.0 . . C5 C6 C7 120.0 . . C7 C6 H6 120.0 . . C6 C7 H7 120.0 . . C2 C7 C6 120.0 . . C2 C7 H7 120.0 . . C7 C2 C3 120.0 . . C7 C2 C1 121.9(7) . . C3 C2 C1 117.6(7) . . C2 C3 H3 120.0 . . C4 C3 C2 120.0 . . C4 C3 H3 120.0 . . C5 C4 H4 120.0 . . C3 C4 C5 120.0 . . C3 C4 H4 120.0 . . C1 N1 N1 106.9(6) . 10_556 C1 N2 C1 99.0(14) . 10_556 N1 C1 C2 123.1(10) . . N1 C1 N2 113.5(10) . . N2 C1 C2 123.3(12) . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Zn1 N5 2.018(5) 4_565 Zn1 N4 2.026(5) 16_545 Zn1 N3 1.998(9) . Zn1 O1 1.934(5) . Zn1 C8 2.567(8) . N5 N4 1.375(6) . N5 C10 1.311(7) . N4 C9 1.311(7) . N3 C10 1.357(10) . N3 C9 1.328(10) . O1 C8 1.289(11) . O2 C8 1.238(11) . C10 H10 0.9500 . C9 H9 0.9500 . C8 C5 1.494(9) . C5 C6 1.3900 . C5 C4 1.3900 . C6 H6 0.9500 . C6 C7 1.3900 . C7 H7 0.9500 . C7 C2 1.3900 . C2 C3 1.3900 . C2 C1 1.495(12) . C3 H3 0.9500 . C3 C4 1.3900 . C4 H4 0.9500 . N1 N1 1.379(13) 10_556 N1 C1 1.259(16) . N2 C1 1.388(14) 10_556 N2 C1 1.388(14) . loop_ _smtbx_masks_void_nr _smtbx_masks_void_average_x _smtbx_masks_void_average_y _smtbx_masks_void_average_z _smtbx_masks_void_volume _smtbx_masks_void_count_electrons 1 -0.432 -0.124 -0.579 4192.0 568.8