#------------------------------------------------------------------------------ #$Date: 2026-03-04 22:02:21 +0000 (Wed, 04 Mar 2026) $ #$Revision: 304784 $ #$URL: svn://www.crystallography.net/cod/cif/7/06/43/7064317.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_7064317 loop_ _publ_author_name 'Tran, Vy-Phuong' 'Kundu, Arup' 'Scott, Madelyn N.' 'Iwanicki, Ainsley' 'Nalaoh, Phattananawee' 'Diers, James R.' 'Taniguchi, Masahiko' 'Bocian, David F.' 'Schlau-Cohen, Gabriela S.' 'Lindsey, Jonathan S.' _publ_section_title ; Synthesis and characterization of 5,15-bis(hydroxymethyl)porphyrins -- simple compounds distantly inspired by the chlorosomal bacteriochlorophylls ; _journal_issue 4 _journal_name_full 'New Journal of Chemistry' _journal_page_first 1990 _journal_page_last 2004 _journal_paper_doi 10.1039/D5NJ04118J _journal_volume 50 _journal_year 2026 _chemical_formula_moiety 'C34 H24 N4 O2 Zn' _chemical_formula_sum 'C34 H24 N4 O2 Zn' _chemical_formula_weight 585.94 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary dual _audit_creation_date 2023-10-27 _audit_creation_method ; Olex2 1.5 (compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817) ; _audit_update_record ; 2025-10-17 deposited with the CCDC. 2025-12-29 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90.408(4) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 6.3194(8) _cell_length_b 14.9366(16) _cell_length_c 34.979(5) _cell_measurement_reflns_used 9861 _cell_measurement_temperature 100.00 _cell_measurement_theta_max 27.15 _cell_measurement_theta_min 2.33 _cell_volume 3301.6(7) _computing_cell_refinement 'SAINT V8.40B (?, 2016)' _computing_data_reduction 'SAINT V8.40B (?, 2016)' _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2018/3 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _diffrn_ambient_temperature 100.00 _diffrn_detector 'Bruker APEX2 area detector' _diffrn_detector_area_resol_mean 7.9 _diffrn_detector_type 'CCD area detector' _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measurement_device 'three-circle diffractometer' _diffrn_measurement_device_type 'Bruker SMART APEX2 area detector' _diffrn_measurement_method '\w and \f scans' _diffrn_radiation_monochromator 'mirror optics' _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0710 _diffrn_reflns_av_unetI/netI 0.0346 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.999 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_l_max 43 _diffrn_reflns_limit_l_min -43 _diffrn_reflns_number 59961 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.999 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 26.372 _diffrn_reflns_theta_min 2.216 _diffrn_source 'microfocus sealed X-ray tube' _diffrn_source_type 'Incoatec I\ms' _exptl_absorpt_coefficient_mu 0.777 _exptl_absorpt_correction_T_max 0.7455 _exptl_absorpt_correction_T_min 0.6622 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1281 before and 0.0706 after correction. The Ratio of minimum to maximum transmission is 0.8883. The \l/2 correction factor is Not present. ; _exptl_crystal_colour 'clear dark red' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_modifier dark _exptl_crystal_colour_primary red _exptl_crystal_density_diffrn 1.179 _exptl_crystal_description needle _exptl_crystal_F_000 1208 _exptl_crystal_size_max 0.207 _exptl_crystal_size_mid 0.107 _exptl_crystal_size_min 0.04 _refine_diff_density_max 1.137 _refine_diff_density_min -0.671 _refine_diff_density_rms 0.070 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.074 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 378 _refine_ls_number_reflns 6740 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.074 _refine_ls_R_factor_all 0.0496 _refine_ls_R_factor_gt 0.0442 _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^)+(0.0354P)^2^+5.3640P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1021 _refine_ls_wR_factor_ref 0.1046 _reflns_Friedel_coverage 0.000 _reflns_number_gt 6028 _reflns_number_total 6740 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d5nj04118j2.cif _cod_data_source_block mo_ncsu_pn57_0m_a _cod_database_code 7064317 _shelx_shelxl_version_number 2018/3 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_max 0.970 _shelx_estimated_absorpt_t_min 0.856 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups 2.a Secondary CH2 refined with riding coordinates: C21(H21A,H21B), C27(H27A,H27B) 2.b Aromatic/amide H refined with riding coordinates: C2(H2A), C3(H3), C4(H4), C5(H5), C6(H6), C10(H10), C11(H11), C14(H14), C15(H15), C17(H17), C18(H18), C24(H24), C25(H25), C30(H30), C31(H31), C32(H32), C33(H33), C34(H34) ; _smtbx_masks_void_probe_radius 1.2 _smtbx_masks_void_truncation_radius 1.2 _shelx_res_file ; TITL mo_NCSU_PN57_0m_a.res in P2(1)/n mo_ncsu_pn57_0m_a.res created by SHELXL-2018/3 at 12:18:37 on 27-Oct-2023 REM Old TITL mo_NCSU_PN57_0m in P2(1)/n REM SHELXT solution in P2(1)/n: R1 0.107, Rweak 0.010, Alpha 0.051 REM 1.243 for 274 systematic absences, Orientation as input REM Formula found by SHELXT: C41 N4 O2 Zn CELL 0.71073 6.3194 14.9366 34.9794 90 90.408 90 ZERR 4 0.0008 0.0016 0.0045 0 0.004 0 LATT 1 SYMM 0.5-X,0.5+Y,0.5-Z SFAC C H N O Zn UNIT 136 96 16 8 4 L.S. 10 PLAN 10 SIZE 0.04 0.107 0.207 TEMP -173.15 CONF BOND LIST 4 MORE -1 BOND $H fmap 2 acta ABIN OMIT -1 0 1 OMIT 1 1 0 REM REM REM WGHT 0.035400 5.364000 FVAR 0.23693 ZN1 5 0.459335 0.228109 0.742526 11.00000 0.01161 0.01528 = 0.01609 -0.00121 0.00128 0.00171 O1 4 -0.110329 0.497134 0.700029 11.00000 0.02136 0.01784 = 0.03632 0.00020 -0.00801 0.00381 O2 4 1.319898 0.109103 0.766499 11.00000 0.01328 0.01571 = 0.03633 0.00577 -0.00221 -0.00132 N1 3 0.292407 0.320307 0.774507 11.00000 0.01194 0.01395 = 0.01582 -0.00022 0.00084 -0.00011 N2 3 0.686841 0.223497 0.785313 11.00000 0.00871 0.01540 = 0.01670 -0.00028 -0.00097 -0.00077 N3 3 0.282382 0.263247 0.695606 11.00000 0.01483 0.01570 = 0.02057 -0.00034 0.00259 0.00114 N4 3 0.672889 0.165321 0.706636 11.00000 0.01269 0.01593 = 0.02019 0.00016 0.00337 0.00176 C1 1 0.497828 0.333478 0.876363 11.00000 0.01631 0.01811 = 0.01914 -0.00061 0.00175 0.00450 C2 1 0.659841 0.386137 0.891664 11.00000 0.02178 0.02119 = 0.02302 0.00144 -0.00090 -0.00019 AFIX 43 H2A 2 0.769864 0.407141 0.875616 11.00000 -1.20000 AFIX 0 C3 1 0.661025 0.407986 0.930236 11.00000 0.03351 0.02952 = 0.02710 -0.00430 -0.01056 -0.00032 AFIX 43 H3 2 0.771154 0.444302 0.940442 11.00000 -1.20000 AFIX 0 C4 1 0.502035 0.376987 0.953912 11.00000 0.04255 0.04495 = 0.01822 -0.00446 -0.00102 0.01225 AFIX 43 H4 2 0.504362 0.391256 0.980379 11.00000 -1.20000 AFIX 0 C5 1 0.341080 0.325584 0.939025 11.00000 0.02867 0.05737 = 0.02250 0.00161 0.00692 0.00180 AFIX 43 H5 2 0.230917 0.305037 0.955148 11.00000 -1.20000 AFIX 0 C6 1 0.339156 0.303507 0.900260 11.00000 0.02253 0.03985 = 0.01990 0.00138 0.00139 -0.00352 AFIX 43 H6 2 0.227958 0.267587 0.890178 11.00000 -1.20000 AFIX 0 C7 1 0.496098 0.308779 0.834766 11.00000 0.01425 0.01620 = 0.01547 0.00029 0.00434 -0.00279 C8 1 0.328297 0.340357 0.812219 11.00000 0.01326 0.01356 = 0.01700 0.00077 0.00483 -0.00234 C9 1 0.112299 0.364607 0.763518 11.00000 0.01060 0.01056 = 0.02238 0.00055 0.00499 -0.00105 C10 1 0.033903 0.416194 0.795488 11.00000 0.01267 0.01399 = 0.02291 -0.00121 0.00694 0.00207 AFIX 43 H10 2 -0.088131 0.453336 0.795503 11.00000 -1.20000 AFIX 0 C11 1 0.166361 0.401679 0.825208 11.00000 0.01434 0.01529 = 0.02064 -0.00287 0.00447 -0.00041 AFIX 43 H11 2 0.155572 0.426941 0.850042 11.00000 -1.20000 AFIX 0 C12 1 0.661325 0.253558 0.821968 11.00000 0.01372 0.01290 = 0.01912 0.00289 0.00082 -0.00335 C13 1 0.865982 0.170973 0.785235 11.00000 0.01171 0.01261 = 0.02366 0.00307 0.00223 -0.00088 C14 1 0.956844 0.169198 0.823159 11.00000 0.01345 0.01734 = 0.02596 0.00204 -0.00278 0.00041 AFIX 43 H14 2 1.081729 0.138531 0.830876 11.00000 -1.20000 AFIX 0 C15 1 0.830667 0.219426 0.845637 11.00000 0.01849 0.02035 = 0.02051 0.00216 -0.00124 -0.00095 AFIX 43 H15 2 0.850026 0.230268 0.872194 11.00000 -1.20000 AFIX 0 C16 1 0.309444 0.234289 0.658578 11.00000 0.01723 0.01755 = 0.01658 -0.00187 0.00116 -0.00310 C17 1 0.142344 0.268987 0.634636 11.00000 0.02502 0.02282 = 0.01875 0.00019 -0.00326 -0.00108 AFIX 43 H17 2 0.124982 0.259025 0.607974 11.00000 -1.20000 AFIX 0 C18 1 0.014831 0.318382 0.657201 11.00000 0.02109 0.02017 = 0.02155 -0.00078 -0.00500 0.00114 AFIX 43 H18 2 -0.109843 0.349149 0.649445 11.00000 -1.20000 AFIX 0 C19 1 0.104001 0.315593 0.695439 11.00000 0.01402 0.01425 = 0.02077 0.00251 -0.00099 -0.00061 C20 1 0.020336 0.361322 0.727003 11.00000 0.01114 0.01391 = 0.02272 0.00083 -0.00036 -0.00132 C21 1 -0.176254 0.415978 0.719307 11.00000 0.01157 0.02065 = 0.02705 -0.00163 -0.00328 0.00127 AFIX 23 H21A 2 -0.276355 0.381888 0.702989 11.00000 -1.20000 H21B 2 -0.247461 0.430803 0.743618 11.00000 -1.20000 AFIX 0 C22 1 0.942813 0.121729 0.754044 11.00000 0.00984 0.01225 = 0.02623 0.00091 0.00396 -0.00082 C23 1 0.855930 0.121125 0.717260 11.00000 0.01221 0.01452 = 0.02471 0.00256 0.00605 -0.00102 C24 1 0.941018 0.076081 0.684375 11.00000 0.01551 0.01470 = 0.02929 -0.00145 0.01054 0.00080 AFIX 43 H24 2 1.065845 0.040668 0.683904 11.00000 -1.20000 AFIX 0 C25 1 0.812993 0.092969 0.654590 11.00000 0.01910 0.01952 = 0.02266 -0.00243 0.00881 0.00031 AFIX 43 H25 2 0.830495 0.072011 0.629166 11.00000 -1.20000 AFIX 0 C26 1 0.643400 0.148936 0.668269 11.00000 0.01657 0.01508 = 0.01894 -0.00126 0.00680 -0.00257 C27 1 1.128302 0.059837 0.761870 11.00000 0.01262 0.01609 = 0.02743 0.00012 0.00337 0.00006 AFIX 23 H27A 2 1.100874 0.024815 0.785347 11.00000 -1.20000 H27B 2 1.143268 0.017275 0.740363 11.00000 -1.20000 AFIX 0 C28 1 0.475622 0.180176 0.645720 11.00000 0.01907 0.01770 = 0.01808 -0.00093 0.00454 -0.00298 C29 1 0.478192 0.156886 0.604045 11.00000 0.02341 0.02320 = 0.01757 -0.00200 0.00145 0.00006 C30 1 0.333322 0.096589 0.588475 11.00000 0.02233 0.02352 = 0.02494 -0.00247 0.00049 -0.00258 AFIX 43 H30 2 0.229586 0.070103 0.604419 11.00000 -1.20000 AFIX 0 C31 1 0.338738 0.074744 0.549939 11.00000 0.03305 0.03400 = 0.02455 -0.00830 -0.00380 -0.00099 AFIX 43 H31 2 0.239033 0.033469 0.539685 11.00000 -1.20000 AFIX 0 C32 1 0.489269 0.112984 0.526348 11.00000 0.04134 0.04503 = 0.01716 -0.00840 -0.00098 0.00026 AFIX 43 H32 2 0.492315 0.098427 0.499920 11.00000 -1.20000 AFIX 0 C33 1 0.634471 0.172275 0.541519 11.00000 0.03781 0.05472 = 0.02212 -0.00191 0.01050 -0.01125 AFIX 43 H33 2 0.738970 0.198176 0.525563 11.00000 -1.20000 AFIX 0 C34 1 0.628264 0.194254 0.580154 11.00000 0.03072 0.04082 = 0.02332 -0.00457 0.00382 -0.01059 AFIX 43 H34 2 0.728389 0.235487 0.590304 11.00000 -1.20000 AFIX 0 H1 2 -0.225301 0.528480 0.694642 11.00000 0.08670 H2 2 1.410953 0.072655 0.776918 11.00000 0.05331 HKLF 4 REM mo_NCSU_PN57_0m_a.res in P2(1)/n REM wR2 = 0.1046, GooF = S = 1.074, Restrained GooF = 1.074 for all data REM R1 = 0.0442 for 6028 Fo > 4sig(Fo) and 0.0496 for all 6740 data REM 378 parameters refined using 0 restraints END WGHT 0.0352 5.3822 REM Highest difference peak 1.137, deepest hole -0.671, 1-sigma level 0.070 Q1 1 0.5320 0.2755 0.7402 11.00000 0.05 1.14 Q2 1 0.3312 0.2335 0.7135 11.00000 0.05 0.60 Q3 1 0.5171 0.2208 0.7637 11.00000 0.05 0.56 Q4 1 0.4691 0.1533 0.7443 11.00000 0.05 0.41 Q5 1 0.0452 0.3746 0.7792 11.00000 0.05 0.40 Q6 1 0.7261 0.2279 0.8343 11.00000 0.05 0.37 Q7 1 0.4549 0.1024 0.5994 11.00000 0.05 0.34 Q8 1 0.4937 0.3254 0.8556 11.00000 0.05 0.33 Q9 1 -0.0697 0.3851 0.7234 11.00000 0.05 0.33 Q10 1 0.3673 0.2829 0.7506 11.00000 0.05 0.33 ; _shelx_res_checksum 85846 _shelx_fab_file ; -7 0 -5 -1.6392 -1.0563 -7 0 -3 -3.9976 -0.0355 -7 0 -1 -0.4273 0.0978 -7 0 1 1.3912 -0.0796 -7 0 3 -1.9545 0.0538 -7 0 5 -1.9667 0.0273 -7 0 7 1.6684 -0.0562 -7 0 9 0.9173 0.0162 -7 0 11 -2.3576 0.0136 -7 0 13 -1.8439 -0.0386 -7 0 15 0.4357 0.0681 -7 0 17 -0.1399 -0.0211 -7 0 19 -1.7775 -0.4321 -7 1 -6 1.4994 -0.8886 -7 1 -5 0.8134 -0.0096 -7 1 -4 -2.5498 -0.2493 -7 1 -3 2.4899 -0.0536 -7 1 -2 -2.2599 0.2022 -7 1 -1 3.7737 0.0080 -7 1 0 0.9616 -0.0457 -7 1 1 4.5437 0.0203 -7 1 2 -0.3538 -0.0378 -7 1 3 4.7859 0.0024 -7 1 4 -2.8292 0.0877 -7 1 5 3.6609 0.0492 -7 1 6 -0.4938 -0.0108 -7 1 7 1.3565 -0.0247 -7 1 8 1.2445 -0.0435 -7 1 9 -0.0517 -0.0429 -7 1 10 -1.3692 0.0696 -7 1 11 0.1877 0.0401 -7 1 12 -2.7304 0.0522 -7 1 13 0.6197 -0.0365 -7 1 14 -0.5920 -0.0810 -7 1 15 0.5570 0.0270 -7 1 16 0.6605 -0.0707 -7 1 17 0.0409 0.0998 -7 1 18 -0.7006 0.0052 -7 1 19 -0.8392 -0.2843 -7 1 20 -1.3148 0.0044 -7 2 -6 -0.0982 0.0227 -7 2 -5 1.6171 -0.1206 -7 2 -4 1.6849 -0.0592 -7 2 -3 -0.8001 0.2244 -7 2 -2 3.1170 -0.0214 -7 2 -1 0.3501 0.0769 -7 2 0 3.9852 0.0602 -7 2 1 0.9074 -0.1080 -7 2 2 5.1289 -0.0092 -7 2 3 -1.4453 0.0166 -7 2 4 5.1647 -0.0046 -7 2 5 -1.8759 0.0465 -7 2 6 2.5149 0.0241 -7 2 7 -0.1316 -0.0675 -7 2 8 -0.8157 -0.0248 -7 2 9 -0.8465 -0.0147 -7 2 10 -1.4865 0.0383 -7 2 11 -2.6178 0.1034 -7 2 12 -0.2352 0.0441 -7 2 13 -1.6885 -0.0589 -7 2 14 0.6180 -0.0182 -7 2 15 0.4920 -0.1933 -7 2 16 0.9418 0.1322 -7 2 17 0.9418 0.1373 -7 2 18 0.5906 0.2231 -7 2 19 -0.0094 0.5309 -7 3 -6 3.4439 0.0222 -7 3 -5 -0.4302 -0.0318 -7 3 -4 2.0825 0.0750 -7 3 -3 0.9539 -0.0372 -7 3 -2 1.4055 0.0894 -7 3 -1 0.8779 0.0663 -7 3 0 1.8181 -0.0585 -7 3 1 1.9672 0.0264 -7 3 2 0.9693 -0.0456 -7 3 3 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6.0477 0.1726 2 2 9 -13.9040 -0.0120 2 2 10 9.0993 -0.0480 2 2 11 -17.8337 0.0111 2 2 12 11.5634 0.0257 2 2 13 -8.0896 -0.0214 2 2 14 7.5164 0.0073 2 2 15 1.3202 0.0068 2 2 16 1.2495 -0.1049 2 2 17 0.9285 0.0036 2 2 18 0.0154 0.0449 2 2 19 -1.9686 -0.0373 2 2 20 0.3947 0.0371 2 2 21 -1.2099 0.0390 2 2 22 0.0760 -0.0333 2 2 23 0.1912 0.0014 2 2 24 0.6811 0.0260 2 2 25 -0.5448 -0.0419 2 2 26 -0.0237 0.0201 2 2 27 -1.4332 0.0280 2 2 28 -2.4204 -0.0257 2 2 29 0.1914 0.0118 2 2 30 -2.7847 0.0109 2 2 31 2.7780 0.0270 2 2 32 -1.8990 0.0695 2 2 33 2.0319 0.0192 2 2 34 -2.5561 -0.0374 2 2 35 -1.2064 -0.0887 2 2 36 -2.5679 -0.0492 2 2 37 -2.7880 -0.0373 2 2 38 -1.5994 0.0567 2 2 39 -2.1853 0.1362 2 2 40 -1.9220 -0.2599 2 2 41 -0.3988 0.3307 2 3 2 -6.4946 0.0532 2 3 3 2.1412 -0.1432 2 3 4 -3.7505 -0.0380 2 3 5 5.8458 -0.1171 2 3 6 5.0711 0.0344 2 3 7 7.6356 0.0992 2 3 8 -2.0280 -0.0273 2 3 9 10.4367 0.0032 2 3 10 -15.9822 -0.0220 2 3 11 15.0864 -0.0627 2 3 12 -13.6097 -0.0075 2 3 13 12.4497 0.0089 2 3 14 0.2344 -0.0210 2 3 15 3.4154 -0.0372 2 3 16 5.1079 0.0014 2 3 17 -1.2937 0.0033 2 3 18 0.0809 -0.0175 2 3 19 -0.0078 0.0426 2 3 20 -2.4176 0.0243 2 3 21 2.1321 -0.0269 2 3 22 -0.7095 -0.0063 2 3 23 2.1191 -0.0264 2 3 24 -0.7152 -0.0626 2 3 25 -0.0245 0.0161 2 3 26 -2.3944 0.0040 2 3 27 -2.2935 0.0247 2 3 28 -1.5224 -0.0335 2 3 29 -3.2264 -0.0074 2 3 30 2.7089 0.0053 2 3 31 -2.9021 -0.0016 2 3 32 4.9013 0.0781 2 3 33 -2.4185 0.0064 2 3 34 1.6509 -0.0876 2 3 35 -2.4011 -0.0266 2 3 36 -1.8178 -0.0223 2 3 37 -2.5693 0.0398 2 3 38 -1.9886 0.2268 2 3 39 -2.9773 -0.0365 2 3 40 -0.8617 0.2085 2 3 41 -2.2802 -0.2375 2 4 2 -0.3780 -0.0275 2 4 3 -2.6675 -0.0597 2 4 4 3.5701 0.0447 2 4 5 8.3839 0.0160 2 4 6 1.8873 0.0890 2 4 7 11.0174 -0.0070 2 4 8 0.1840 0.0164 2 4 9 -4.0755 -0.0248 2 4 10 6.3681 -0.0445 2 4 11 -12.8584 0.0209 2 4 12 9.7957 -0.0070 2 4 13 -2.2741 -0.0027 2 4 14 2.9609 0.0295 2 4 15 9.2304 0.0123 2 4 16 -3.9859 0.0427 2 4 17 6.4644 0.0097 2 4 18 -3.6315 0.0149 2 4 19 -0.3699 0.0156 2 4 20 1.1552 -0.0262 2 4 21 -0.4005 0.0135 2 4 22 4.0840 -0.0141 2 4 23 0.9307 -0.0430 2 4 24 1.8086 -0.0234 2 4 25 -1.0935 0.0397 2 4 26 -1.3630 -0.0033 2 4 27 -2.2790 0.0371 2 4 28 -1.8223 0.0361 2 4 29 1.0868 -0.0406 2 4 30 -1.7193 -0.0392 2 4 31 5.9474 0.0400 2 4 32 -1.7680 -0.0568 2 4 33 5.3333 -0.0454 2 4 34 -1.0458 0.0228 2 4 35 0.5360 -0.0578 2 4 36 -0.5330 0.0513 2 4 37 -1.1548 0.1492 2 4 38 -1.2560 0.0728 2 4 39 -0.2161 0.0010 2 4 40 -1.8513 0.0845 2 4 41 0.1823 -0.2021 2 5 2 -5.7815 -0.0744 2 5 3 -0.1041 0.0162 2 5 4 -0.0409 0.0178 2 5 5 -0.0871 0.0811 2 5 6 11.6122 0.0163 2 5 7 -7.6995 0.0156 2 5 8 5.8321 -0.0148 2 5 9 -7.1288 -0.0197 2 5 10 -8.2930 0.0385 2 5 11 0.2271 0.0040 2 5 12 -7.6284 0.0081 2 5 13 -0.3452 0.0125 2 5 14 5.5103 -0.0097 2 5 15 -6.4412 0.0331 2 5 16 10.0156 0.0205 2 5 17 -7.5922 -0.0016 2 5 18 3.0362 -0.0059 2 5 19 -2.5469 -0.0587 2 5 20 -0.0062 -0.0038 2 5 21 3.1879 0.0116 2 5 22 2.6441 -0.0125 2 5 23 3.0683 0.0480 2 5 24 1.8149 0.0274 2 5 25 -0.9527 -0.0242 2 5 26 -1.4801 0.0780 2 5 27 -1.6269 0.0345 2 5 28 -1.0576 -0.0001 2 5 29 0.0869 0.0579 2 5 30 3.9134 -0.0144 2 5 31 0.2724 -0.0567 2 5 32 7.0394 -0.0421 2 5 33 0.4859 0.0008 2 5 34 3.3394 -0.0287 2 5 35 2.0687 0.0517 2 5 36 -0.9014 0.1331 2 5 37 2.6229 -0.0273 2 5 38 -0.5803 -0.1382 2 5 39 1.0533 0.0664 2 5 40 0.2947 -0.5472 2 6 2 -1.7445 -0.0173 2 6 3 -10.6245 0.0492 2 6 4 3.9308 -0.0084 2 6 5 0.9697 0.0350 2 6 6 -3.6808 -0.0044 2 6 7 6.2995 -0.0273 2 6 8 -11.6262 -0.0432 2 6 9 -2.8937 0.0226 2 6 10 -7.7766 -0.0164 2 6 11 -10.2640 0.0149 2 6 12 -3.5245 0.0034 2 6 13 -3.3790 -0.0462 2 6 14 -7.0440 -0.0090 2 6 15 6.6530 0.0007 2 6 16 -10.0983 -0.0127 2 6 17 5.2207 0.0096 2 6 18 -6.6523 -0.0402 2 6 19 0.1911 -0.0248 2 6 20 0.1752 -0.0179 2 6 21 2.2152 -0.0027 2 6 22 2.9428 0.0687 2 6 23 4.0380 0.0046 2 6 24 -0.5390 0.0159 2 6 25 0.4993 -0.0142 2 6 26 -2.8827 -0.0522 2 6 27 -2.4099 -0.0378 2 6 28 -0.3679 0.0272 2 6 29 -0.0230 -0.0256 2 6 30 2.0058 -0.0035 2 6 31 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-0.0871 5 2 28 -0.0016 0.0645 5 2 29 -0.1557 -0.0326 5 2 30 0.2976 -0.0256 5 2 31 -2.1620 0.0677 5 2 32 0.3193 -0.4563 5 2 33 -0.9711 0.1329 5 3 5 4.3829 0.1059 5 3 6 -0.5832 0.1582 5 3 7 3.0723 0.0055 5 3 8 3.7354 0.0176 5 3 9 -0.8761 0.0128 5 3 10 4.4210 -0.0554 5 3 11 -3.7838 0.0840 5 3 12 -0.8724 0.0242 5 3 13 -2.4340 -0.0785 5 3 14 -3.3588 -0.0250 5 3 15 0.4730 -0.0356 5 3 16 1.2409 0.0668 5 3 17 -0.8442 0.0561 5 3 18 6.2983 0.0690 5 3 19 -3.9447 -0.0100 5 3 20 3.7790 -0.1503 5 3 21 -3.0335 -0.0076 5 3 22 -1.3343 0.0108 5 3 23 -0.3874 -0.0003 5 3 24 0.1348 0.1555 5 3 25 0.3815 0.0270 5 3 26 4.1304 -0.1056 5 3 27 0.1739 0.0313 5 3 28 2.9505 -0.1110 5 3 29 0.2552 -0.0604 5 3 30 -0.9316 0.1658 5 3 31 0.8260 -0.2860 5 3 32 -1.8789 0.3148 5 4 5 -1.4018 0.0506 5 4 6 4.9655 0.0453 5 4 7 -0.1363 -0.0674 5 4 8 2.8526 -0.0723 5 4 9 4.2847 -0.0622 5 4 10 -0.1075 0.0163 5 4 11 2.2203 0.0324 5 4 12 -0.9250 0.0221 5 4 13 -3.0873 0.0126 5 4 14 1.3873 -0.0437 5 4 15 -2.8255 0.0270 5 4 16 2.3803 0.0334 5 4 17 2.6308 0.0089 5 4 18 -1.9424 0.0155 5 4 19 4.8406 -0.1212 5 4 20 -5.2761 -0.0220 5 4 21 0.5979 -0.0227 5 4 22 -2.5791 -0.0277 5 4 23 -2.3158 0.1497 5 4 24 0.8439 -0.0099 5 4 25 0.7934 -0.0685 5 4 26 1.2821 0.0192 5 4 27 3.6543 -0.2124 5 4 28 0.8256 -0.0460 5 4 29 1.8003 0.1157 5 4 30 1.3045 -0.0365 5 4 31 -0.6978 0.4127 5 4 32 1.6662 -0.0809 5 5 5 2.8790 0.0102 5 5 6 -3.2682 -0.0282 5 5 7 3.3536 -0.0249 5 5 8 0.3644 -0.0235 5 5 9 1.7700 -0.0635 5 5 10 3.3117 0.0187 5 5 11 0.6247 0.0180 5 5 12 -0.6354 -0.0443 5 5 13 1.2689 0.0331 5 5 14 -4.2272 0.0159 5 5 15 3.3506 0.0079 5 5 16 -1.8885 -0.0019 5 5 17 1.5484 -0.0223 5 5 18 2.1736 -0.0950 5 5 19 -4.2742 -0.0132 5 5 20 1.8383 0.0472 5 5 21 -5.2074 0.0032 5 5 22 -1.9214 0.1480 5 5 23 -0.7604 -0.0260 5 5 24 -2.5411 -0.0366 5 5 25 1.5145 -0.0045 5 5 26 0.7949 -0.1637 5 5 27 0.8123 -0.0334 5 5 28 2.2502 0.0839 5 5 29 0.7049 0.0197 5 5 30 0.7924 0.3962 5 5 31 1.5561 0.2321 5 6 5 -1.5318 -0.0173 5 6 6 1.2984 0.0412 5 6 7 -3.0261 -0.0054 5 6 8 0.3276 0.0348 5 6 9 1.0092 0.0513 5 6 10 -1.1964 -0.0263 5 6 11 1.8446 -0.0720 5 6 12 -1.1721 0.0193 5 6 13 -1.4185 -0.0169 5 6 14 1.4111 0.0326 5 6 15 -2.4331 0.0688 5 6 16 3.4881 -0.0695 5 6 17 -0.7058 -0.0820 5 6 18 0.0402 -0.0341 5 6 19 0.4101 0.0432 5 6 20 -4.1759 0.0615 5 6 21 -1.0992 0.1515 5 6 22 -2.3001 -0.0007 5 6 23 -3.3918 -0.1108 5 6 24 1.1367 -0.0323 5 6 25 -2.4374 -0.1431 5 6 26 0.9369 0.0079 5 6 27 0.1429 0.1961 5 6 28 -0.3000 0.0323 5 6 29 0.4666 0.4457 5 6 30 0.0798 0.1654 5 7 5 -0.0752 -0.0394 5 7 6 -2.1713 -0.0438 5 7 7 -0.0935 0.0623 5 7 8 -2.2636 0.0473 5 7 9 -2.5085 -0.0001 5 7 10 1.0161 0.0016 5 7 11 -4.2391 -0.0760 5 7 12 1.7446 -0.0269 5 7 13 -1.9764 0.0554 5 7 14 0.8035 0.1146 5 7 15 2.6458 -0.0059 5 7 16 -0.0269 -0.0183 5 7 17 3.3626 -0.0409 5 7 18 -0.9595 -0.0487 5 7 19 -0.8572 0.1107 5 7 20 -1.5088 0.1291 5 7 21 -2.7985 0.0457 5 7 22 -2.6707 -0.1230 5 7 23 -0.2194 -0.0592 5 7 24 -3.1796 -0.2559 5 7 25 1.4477 0.0354 5 7 26 -1.1859 0.2140 5 7 27 0.2648 0.1672 5 7 28 0.1350 0.5651 5 7 29 -0.6357 0.2195 5 8 5 0.5184 -0.0011 5 8 6 0.8720 -0.0373 5 8 7 -2.6956 0.0083 5 8 8 -0.1279 0.0549 5 8 9 -1.4270 0.0349 5 8 10 -3.9059 -0.1060 5 8 11 2.1412 -0.0060 5 8 12 -4.2560 0.0082 5 8 13 3.5771 0.0533 5 8 14 0.5385 0.0891 5 8 15 2.7018 0.0111 5 8 16 3.9564 -0.0576 5 8 17 0.2011 -0.1009 5 8 18 1.4101 0.0565 5 8 19 -1.3178 0.0607 5 8 20 -2.9892 0.0436 5 8 21 -1.3916 0.0342 5 8 22 -3.3302 -0.1150 5 8 23 -1.7663 -0.2086 5 8 24 -0.3055 -0.0022 5 8 25 -0.6895 0.0718 5 8 26 1.0618 0.1715 5 8 27 1.1652 0.5615 5 9 5 0.4196 -0.0627 5 9 6 -1.0782 0.0014 5 9 7 1.8741 0.1086 5 9 8 -2.2041 -0.0124 5 9 9 -0.9802 0.0054 5 9 10 1.3905 -0.0078 5 9 11 -4.1220 -0.0439 5 9 12 4.3861 -0.0010 5 9 13 -1.1816 0.1223 5 9 14 4.0512 -0.0329 5 9 15 3.7599 -0.0714 5 9 16 1.7536 -0.0988 5 9 17 3.4724 -0.1035 5 9 18 0.0123 -0.0359 5 9 19 -1.0036 0.0068 5 9 20 0.2650 0.1047 5 9 21 -4.2483 -0.1535 5 9 22 0.2965 0.0215 5 9 23 -2.9466 -0.0183 5 9 24 0.1818 -0.0366 5 9 25 0.3399 0.1857 5 9 26 1.5802 0.3011 5 10 5 -0.1131 -0.0100 5 10 6 0.9838 0.0456 5 10 7 -2.2794 -0.0202 5 10 8 0.3857 0.0774 5 10 9 0.5963 -0.0407 5 10 10 -2.9381 -0.0739 5 10 11 4.4457 0.0061 5 10 12 -2.5315 0.0679 5 10 13 3.9594 -0.0112 5 10 14 2.6405 0.0124 5 10 15 1.2373 -0.0300 5 10 16 5.1005 -0.1479 5 10 17 -0.0803 -0.0116 5 10 18 2.7328 0.0756 5 10 19 0.7894 0.0559 5 10 20 -0.7054 0.0068 5 10 21 1.4620 0.1908 5 10 22 -2.0576 -0.0344 5 10 23 0.6777 0.0569 5 10 24 -0.1728 0.2988 5 11 5 0.0902 -0.0799 5 11 6 -2.5087 0.0336 5 11 7 0.2018 -0.0163 5 11 8 -1.1949 -0.0108 5 11 9 -1.8179 -0.0857 5 11 10 3.4227 -0.0262 5 11 11 -2.9573 -0.0719 5 11 12 3.7355 0.0154 5 11 13 0.3804 0.0366 5 11 14 0.0523 0.0350 5 11 15 4.0569 -0.0621 5 11 16 -2.0603 0.0972 5 11 17 3.9325 0.1803 5 11 18 -0.8999 0.0655 5 11 19 2.1957 0.3815 5 11 20 0.7054 0.2076 5 11 21 0.5916 0.0628 5 12 5 -1.2509 -0.0007 5 12 6 0.4794 -0.0899 5 12 7 -2.6499 0.0817 5 12 8 -0.7183 0.0439 5 12 9 1.0842 -0.0157 5 12 10 -1.9618 0.0078 5 12 11 3.0328 -0.0259 5 12 12 -0.6990 -0.0224 5 12 13 0.2211 0.0265 5 12 14 1.9197 -0.0634 5 12 15 -2.7609 0.1192 5 12 16 2.3943 0.0555 5 12 17 -2.4649 0.0883 5 12 18 1.5640 0.4800 5 13 5 0.8634 -0.0776 5 13 6 -2.4092 0.0807 5 13 7 0.2071 0.1646 5 13 8 -0.8837 0.1157 5 13 9 -0.8318 0.3924 5 13 10 1.4944 0.0074 5 13 11 -0.3399 0.1835 5 13 12 0.8205 0.0244 5 13 13 1.0721 -0.0270 5 13 14 -1.0900 0.1205 5 14 5 -1.7496 0.0004 5 14 6 0.7910 0.0148 5 14 7 -1.5452 0.1977 5 14 8 -0.0874 0.4878 6 0 6 3.5298 -0.1876 6 0 8 1.3418 0.0493 6 0 10 -3.1118 -0.0042 6 0 12 -7.3162 0.0033 6 0 14 -3.7720 -0.0385 6 0 16 3.2530 0.0047 6 0 18 6.4519 0.0271 6 0 20 5.2145 -0.0447 6 0 22 0.3732 0.0457 6 0 24 -2.9786 -0.0562 6 0 26 -0.7931 -0.0058 6 0 28 1.2538 0.5281 6 1 6 1.1834 -0.0154 6 1 7 1.3030 0.0147 6 1 8 0.8186 -0.2366 6 1 9 -0.5383 0.0127 6 1 10 -0.5218 -0.0727 6 1 11 -4.5655 0.0445 6 1 12 -1.6401 0.1881 6 1 13 -5.0870 0.0809 6 1 14 -0.9645 0.0230 6 1 15 0.2462 -0.0618 6 1 16 -0.2616 -0.0923 6 1 17 4.9470 0.0275 6 1 18 -1.0319 0.0554 6 1 19 5.9835 0.0391 6 1 20 -0.7483 -0.0041 6 1 21 3.1162 -0.0739 6 1 22 0.5422 -0.1207 6 1 23 -1.4173 -0.0357 6 1 24 -0.4837 0.0967 6 1 25 -1.6785 0.1158 6 1 26 -2.3537 0.0594 6 1 27 1.0357 0.5692 6 1 28 -1.8851 -0.2702 6 2 6 0.3908 0.0093 6 2 7 0.9972 -0.0294 6 2 8 0.0008 0.0313 6 2 9 -0.1529 -0.1286 6 2 10 -0.7382 -0.0784 6 2 11 -1.9150 0.1505 6 2 12 -2.4552 0.0672 6 2 13 -1.8663 0.0719 6 2 14 -1.3715 -0.0182 6 2 15 -0.0824 -0.0435 6 2 16 1.6404 -0.0921 6 2 17 -0.6777 0.0213 6 2 18 4.0887 0.0834 6 2 19 -2.2381 -0.0274 6 2 20 4.1158 0.0029 6 2 21 -0.2096 -0.0344 6 2 22 0.7673 -0.0892 6 2 23 1.5497 0.0578 6 2 24 -1.3383 0.0636 6 2 25 -0.6658 -0.0275 6 2 26 0.3510 0.3488 6 2 27 -2.0201 -0.2999 6 3 6 0.0490 0.1833 6 3 7 0.0617 0.1052 6 3 8 -0.5219 -0.0257 6 3 9 0.5915 -0.0478 6 3 10 -1.6291 0.0703 6 3 11 0.3195 -0.0301 6 3 12 -2.0547 -0.0321 6 3 13 -0.9000 0.0452 6 3 14 -0.1771 -0.1189 6 3 15 -1.2857 -0.0853 6 3 16 0.8616 0.0661 6 3 17 0.3306 -0.0107 6 3 18 -1.8092 -0.0290 6 3 19 2.7116 0.0820 6 3 20 -2.4673 -0.0188 6 3 21 1.7595 -0.0322 6 3 22 1.4029 0.1870 6 3 23 -1.0476 -0.0109 6 3 24 2.6569 -0.0352 6 3 25 -0.8774 0.0593 6 3 26 0.3750 -0.3943 6 3 27 0.3756 0.0890 6 4 6 0.4467 0.0480 6 4 7 -0.9636 -0.0854 6 4 8 -0.4131 0.0144 6 4 9 -1.7611 0.0508 6 4 10 0.6263 -0.0261 6 4 11 -2.3419 0.0018 6 4 12 0.3476 0.0367 6 4 13 -0.8917 -0.1705 6 4 14 -1.5599 0.0353 6 4 15 1.6043 0.0579 6 4 16 -2.1962 -0.0126 6 4 17 0.6018 0.0442 6 4 18 0.4352 0.0312 6 4 19 -2.8024 -0.1101 6 4 20 2.0348 0.0193 6 4 21 -1.3616 0.1547 6 4 22 -0.3940 -0.0010 6 4 23 2.8337 0.0320 6 4 24 -1.9850 -0.0590 6 4 25 2.6506 -0.4631 6 4 26 -0.8320 -0.2803 6 5 6 -0.4565 -0.1768 6 5 7 -1.7300 -0.0671 6 5 8 -0.8899 -0.0017 6 5 9 -0.8877 -0.0333 6 5 10 -2.5879 0.1014 6 5 11 1.1203 -0.0246 6 5 12 -2.1356 -0.0643 6 5 13 0.4426 0.0150 6 5 14 0.8253 0.0247 6 5 15 -1.7825 0.0503 6 5 16 2.2490 0.1028 6 5 17 -1.3538 -0.0168 6 5 18 -0.8183 -0.0781 6 5 19 1.1955 -0.0412 6 5 20 -3.0635 0.0327 6 5 21 0.5600 0.0088 6 5 22 0.1151 0.0056 6 5 23 -2.1303 0.0097 6 5 24 2.6625 -0.4421 6 5 25 -1.9742 -0.2472 6 6 6 -1.1066 -0.0457 6 6 7 1.1288 0.0159 6 6 8 -2.5321 -0.0049 6 6 9 -1.0344 0.0841 6 6 10 0.3631 0.0271 6 6 11 -2.8944 -0.0176 6 6 12 2.1712 -0.0391 6 6 13 -0.7229 0.0014 6 6 14 0.2266 0.0170 6 6 15 2.2153 0.0384 6 6 16 -1.9462 -0.0123 6 6 17 1.1014 -0.0218 6 6 18 -0.8895 -0.0949 6 6 19 -2.4788 0.0781 6 6 20 0.5375 -0.0263 6 6 21 -2.1763 -0.0603 6 6 22 -1.0500 0.0607 6 6 23 0.9715 -0.5019 6 6 24 -2.1926 -0.0150 6 7 6 1.6011 0.0536 6 7 7 -2.7696 0.0629 6 7 8 1.6220 0.0409 6 7 9 -2.1472 0.1109 6 7 10 -1.7033 -0.0803 6 7 11 1.3652 0.0170 6 7 12 -1.9924 0.0001 6 7 13 1.5306 -0.0241 6 7 14 1.3014 0.0324 6 7 15 -1.3589 -0.0105 6 7 16 2.3026 -0.1056 6 7 17 -2.6218 -0.0280 6 7 18 -0.6010 0.1331 6 7 19 -0.7313 0.0680 6 7 20 -2.2737 0.0613 6 7 21 0.3610 0.1140 6 7 22 -0.3648 -0.6113 6 7 23 -0.6783 0.0931 6 8 6 -0.9081 0.0444 6 8 7 2.3977 0.0214 6 8 8 -3.7476 0.0178 6 8 9 0.6821 -0.0772 6 8 10 -1.0457 -0.0523 6 8 11 -1.8145 -0.0254 6 8 12 1.6516 -0.0519 6 8 13 0.0091 0.1581 6 8 14 0.2029 -0.0341 6 8 15 2.7737 -0.1288 6 8 16 -2.4785 0.0244 6 8 17 1.6411 -0.0535 6 8 18 -2.2013 0.2732 6 8 19 -0.7514 0.2826 6 8 20 0.2496 0.3409 6 8 21 -0.4957 -0.3237 6 9 6 1.2638 -0.0267 6 9 7 -2.4276 -0.0414 6 9 8 1.6675 0.0085 6 9 9 -2.2340 -0.1722 6 9 10 -0.3841 -0.0604 6 9 11 1.2381 -0.0374 6 9 12 -0.9092 0.1342 6 9 13 2.1476 0.0591 6 9 14 1.8293 -0.0311 6 9 15 -0.2654 -0.0120 6 9 16 2.8837 -0.3599 6 9 17 -2.0961 0.2374 6 9 18 0.9745 0.1115 6 10 6 -0.5772 0.0391 6 10 7 0.7177 0.0216 6 10 8 -1.7774 -0.1024 6 10 9 0.3995 -0.0165 6 10 10 0.2330 0.0949 6 10 11 -0.9649 -0.0170 6 10 12 2.3854 0.4005 6 10 13 -0.0697 0.0218 6 10 14 1.7382 0.1577 6 10 15 1.9761 -0.3861 6 11 6 -0.1081 -0.0024 6 11 7 -1.0644 -0.0509 6 11 8 0.0601 0.0241 6 11 9 -0.6348 0.0679 6 11 10 -0.5487 -0.0366 6 11 11 0.6601 0.5574 7 0 7 2.2169 1.1513 7 0 9 1.7779 0.0508 7 0 11 0.1685 -0.1380 7 0 13 0.7994 0.1440 7 0 15 2.1974 -0.1040 7 0 17 2.5465 0.0007 7 0 19 1.6854 0.2817 7 1 7 -0.2593 0.0136 7 1 8 2.8357 0.3553 7 1 9 -1.4031 -0.0116 7 1 10 0.7844 -0.2750 7 1 11 -1.9237 0.0371 7 1 12 0.1674 -0.0064 7 1 13 -0.7092 0.0526 7 1 14 1.2696 0.0678 7 1 15 0.2642 -0.1239 7 1 16 1.8360 0.0299 7 1 17 0.2282 -0.0299 7 1 18 1.7765 0.1573 7 1 19 0.0485 0.5286 7 2 7 3.6857 0.1449 7 2 8 -0.3895 -0.0461 7 2 9 1.7340 -0.2395 7 2 10 -2.2148 -0.0243 7 2 11 -0.1258 -0.1538 7 2 12 -1.5592 0.0042 7 2 13 0.6378 0.1150 7 2 14 0.3913 -0.0573 7 2 15 0.8743 0.0826 7 2 16 0.6744 0.0314 7 2 17 0.4504 -0.0051 7 2 18 0.2140 0.3522 7 2 19 1.0748 -0.2190 7 3 7 2.0503 -0.0121 7 3 8 2.0414 -0.0683 7 3 9 0.7317 -0.0498 7 3 10 -0.6244 -0.0878 7 3 11 -0.3909 0.0203 7 3 12 -0.0390 0.0728 7 3 13 1.1041 -0.0896 7 3 14 1.2657 0.1199 7 3 15 1.7630 0.0114 7 3 16 -0.0360 -0.1702 7 3 17 0.7795 0.2936 7 3 18 -0.3547 -0.4747 7 4 7 1.1289 0.0596 7 4 8 3.4496 -0.0611 7 4 9 -1.2898 0.0687 7 4 10 1.5174 0.1061 7 4 11 -1.7177 -0.0098 7 4 12 1.3791 0.0531 7 4 13 0.8592 0.1551 7 4 14 2.3366 0.0011 7 4 15 1.0657 -0.0301 7 4 16 1.4912 0.2506 7 4 17 -0.7998 -0.6258 7 5 7 2.7573 -0.0952 7 5 8 -1.3074 0.1138 7 5 9 1.7214 0.0293 7 5 10 -2.7023 -0.1345 7 5 11 -0.0084 0.0506 7 5 12 -1.1923 -0.0126 7 5 13 0.8127 -0.0290 7 5 14 0.9982 0.3501 7 5 15 1.0367 0.1400 7 5 16 0.1285 -0.2078 7 6 7 -0.2704 0.1355 7 6 8 1.3442 0.0823 7 6 9 -1.6266 -0.0828 7 6 10 -0.7357 -0.1099 7 6 11 -1.9829 -0.3754 7 6 12 -0.8455 -0.3065 7 6 13 -0.3357 0.2236 7 6 14 0.1987 -0.1209 7 7 7 1.2202 0.3951 7 7 8 0.1206 0.2181 7 7 9 0.4037 0.1684 7 7 10 -0.9220 -0.3430 7 7 11 -0.5934 -0.3853 7 8 7 1.1404 0.3065 0 0 0 0.0 0.0 ; _shelx_fab_checksum 45101 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 Zn1 Zn 0.45934(4) 0.22811(2) 0.74253(2) 0.01432(9) Uani 1 1 d . . . . . O1 O -0.1103(3) 0.49713(12) 0.70003(6) 0.0252(4) Uani 1 1 d . . . . . O2 O 1.3199(3) 0.10910(11) 0.76650(5) 0.0218(4) Uani 1 1 d . . . . . N1 N 0.2924(3) 0.32031(13) 0.77451(5) 0.0139(4) Uani 1 1 d . . . . . N2 N 0.6868(3) 0.22350(13) 0.78531(5) 0.0136(4) Uani 1 1 d . . . . . N3 N 0.2824(3) 0.26325(13) 0.69561(6) 0.0170(4) Uani 1 1 d . . . . . N4 N 0.6729(3) 0.16532(13) 0.70664(6) 0.0163(4) Uani 1 1 d . . . . . C1 C 0.4978(4) 0.33348(16) 0.87636(7) 0.0178(5) Uani 1 1 d . . . . . C2 C 0.6598(4) 0.38614(17) 0.89166(7) 0.0220(5) Uani 1 1 d . . . . . H2A H 0.769864 0.407141 0.875616 0.026 Uiso 1 1 calc R U . . . C3 C 0.6610(5) 0.40799(19) 0.93024(8) 0.0301(6) Uani 1 1 d . . . . . H3 H 0.771154 0.444302 0.940442 0.036 Uiso 1 1 calc R U . . . C4 C 0.5020(5) 0.3770(2) 0.95391(8) 0.0352(7) Uani 1 1 d . . . . . H4 H 0.504362 0.391256 0.980379 0.042 Uiso 1 1 calc R U . . . C5 C 0.3411(5) 0.3256(2) 0.93903(8) 0.0361(7) Uani 1 1 d . . . . . H5 H 0.230917 0.305037 0.955148 0.043 Uiso 1 1 calc R U . . . C6 C 0.3392(4) 0.3035(2) 0.90026(7) 0.0274(6) Uani 1 1 d . . . . . H6 H 0.227958 0.267587 0.890178 0.033 Uiso 1 1 calc R U . . . C7 C 0.4961(4) 0.30878(15) 0.83477(6) 0.0153(5) Uani 1 1 d . . . . . C8 C 0.3283(4) 0.34036(15) 0.81222(7) 0.0146(5) Uani 1 1 d . . . . . C9 C 0.1123(4) 0.36461(15) 0.76352(7) 0.0145(5) Uani 1 1 d . . . . . C10 C 0.0339(4) 0.41619(15) 0.79549(7) 0.0165(5) Uani 1 1 d . . . . . H10 H -0.088131 0.453336 0.795503 0.020 Uiso 1 1 calc R U . . . C11 C 0.1664(4) 0.40168(15) 0.82521(7) 0.0167(5) Uani 1 1 d . . . . . H11 H 0.155572 0.426941 0.850042 0.020 Uiso 1 1 calc R U . . . C12 C 0.6613(4) 0.25356(15) 0.82197(7) 0.0152(5) Uani 1 1 d . . . . . C13 C 0.8660(4) 0.17097(15) 0.78523(7) 0.0160(5) Uani 1 1 d . . . . . C14 C 0.9568(4) 0.16920(16) 0.82316(7) 0.0189(5) Uani 1 1 d . . . . . H14 H 1.081729 0.138531 0.830876 0.023 Uiso 1 1 calc R U . . . C15 C 0.8307(4) 0.21943(16) 0.84564(7) 0.0198(5) Uani 1 1 d . . . . . H15 H 0.850026 0.230268 0.872194 0.024 Uiso 1 1 calc R U . . . C16 C 0.3094(4) 0.23429(16) 0.65858(7) 0.0171(5) Uani 1 1 d . . . . . C17 C 0.1423(4) 0.26899(17) 0.63464(7) 0.0222(5) Uani 1 1 d . . . . . H17 H 0.124982 0.259025 0.607974 0.027 Uiso 1 1 calc R U . . . C18 C 0.0148(4) 0.31838(16) 0.65720(7) 0.0210(5) Uani 1 1 d . . . . . H18 H -0.109843 0.349149 0.649445 0.025 Uiso 1 1 calc R U . . . C19 C 0.1040(4) 0.31559(15) 0.69544(7) 0.0164(5) Uani 1 1 d . . . . . C20 C 0.0203(4) 0.36132(15) 0.72700(7) 0.0159(5) Uani 1 1 d . . . . . C21 C -0.1763(4) 0.41598(16) 0.71931(7) 0.0198(5) Uani 1 1 d . . . . . H21A H -0.276355 0.381888 0.702989 0.024 Uiso 1 1 calc R U . . . H21B H -0.247461 0.430803 0.743618 0.024 Uiso 1 1 calc R U . . . C22 C 0.9428(4) 0.12173(15) 0.75404(7) 0.0161(5) Uani 1 1 d . . . . . C23 C 0.8559(4) 0.12113(15) 0.71726(7) 0.0171(5) Uani 1 1 d . . . . . C24 C 0.9410(4) 0.07608(16) 0.68438(7) 0.0198(5) Uani 1 1 d . . . . . H24 H 1.065845 0.040668 0.683904 0.024 Uiso 1 1 calc R U . . . C25 C 0.8130(4) 0.09297(16) 0.65459(7) 0.0204(5) Uani 1 1 d . . . . . H25 H 0.830495 0.072011 0.629166 0.024 Uiso 1 1 calc R U . . . C26 C 0.6434(4) 0.14894(15) 0.66827(7) 0.0168(5) Uani 1 1 d . . . . . C27 C 1.1283(4) 0.05984(16) 0.76187(7) 0.0187(5) Uani 1 1 d . . . . . H27A H 1.100874 0.024815 0.785347 0.022 Uiso 1 1 calc R U . . . H27B H 1.143268 0.017275 0.740363 0.022 Uiso 1 1 calc R U . . . C28 C 0.4756(4) 0.18018(16) 0.64572(7) 0.0183(5) Uani 1 1 d . . . . . C29 C 0.4782(4) 0.15689(17) 0.60404(7) 0.0214(5) Uani 1 1 d . . . . . C30 C 0.3333(4) 0.09659(17) 0.58848(7) 0.0236(5) Uani 1 1 d . . . . . H30 H 0.229586 0.070103 0.604419 0.028 Uiso 1 1 calc R U . . . C31 C 0.3387(5) 0.0747(2) 0.54994(8) 0.0306(6) Uani 1 1 d . . . . . H31 H 0.239033 0.033469 0.539685 0.037 Uiso 1 1 calc R U . . . C32 C 0.4893(5) 0.1130(2) 0.52635(8) 0.0345(7) Uani 1 1 d . . . . . H32 H 0.492315 0.098427 0.499920 0.041 Uiso 1 1 calc R U . . . C33 C 0.6345(5) 0.1723(2) 0.54152(8) 0.0382(7) Uani 1 1 d . . . . . H33 H 0.738970 0.198176 0.525563 0.046 Uiso 1 1 calc R U . . . C34 C 0.6283(5) 0.1943(2) 0.58015(8) 0.0316(6) Uani 1 1 d . . . . . H34 H 0.728389 0.235487 0.590304 0.038 Uiso 1 1 calc R U . . . H1 H -0.225(8) 0.528(3) 0.6946(13) 0.087(16) Uiso 1 1 d . . . . . H2 H 1.411(6) 0.073(3) 0.7769(11) 0.053(11) Uiso 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 0.01161(14) 0.01528(14) 0.01609(14) -0.00121(11) 0.00128(10) 0.00171(10) O1 0.0214(10) 0.0178(9) 0.0363(11) 0.0002(8) -0.0080(8) 0.0038(8) O2 0.0133(9) 0.0157(8) 0.0363(11) 0.0058(7) -0.0022(8) -0.0013(7) N1 0.0119(10) 0.0139(9) 0.0158(9) -0.0002(7) 0.0008(7) -0.0001(7) N2 0.0087(9) 0.0154(9) 0.0167(9) -0.0003(8) -0.0010(7) -0.0008(7) N3 0.0148(10) 0.0157(9) 0.0206(10) -0.0003(8) 0.0026(8) 0.0011(8) N4 0.0127(10) 0.0159(10) 0.0202(10) 0.0002(8) 0.0034(8) 0.0018(8) C1 0.0163(12) 0.0181(11) 0.0191(12) -0.0006(9) 0.0017(9) 0.0045(9) C2 0.0218(14) 0.0212(12) 0.0230(13) 0.0014(10) -0.0009(10) -0.0002(10) C3 0.0335(16) 0.0295(14) 0.0271(14) -0.0043(11) -0.0106(12) -0.0003(12) C4 0.0425(19) 0.0449(18) 0.0182(13) -0.0045(12) -0.0010(12) 0.0123(14) C5 0.0287(16) 0.057(2) 0.0225(14) 0.0016(13) 0.0069(12) 0.0018(14) C6 0.0225(14) 0.0398(16) 0.0199(13) 0.0014(11) 0.0014(11) -0.0035(12) C7 0.0143(12) 0.0162(11) 0.0155(11) 0.0003(9) 0.0043(9) -0.0028(9) C8 0.0133(12) 0.0136(11) 0.0170(11) 0.0008(9) 0.0048(9) -0.0023(9) C9 0.0106(11) 0.0106(10) 0.0224(12) 0.0005(9) 0.0050(9) -0.0010(8) C10 0.0127(12) 0.0140(11) 0.0229(12) -0.0012(9) 0.0069(9) 0.0021(9) C11 0.0143(12) 0.0153(11) 0.0206(12) -0.0029(9) 0.0045(9) -0.0004(9) C12 0.0137(12) 0.0129(11) 0.0191(12) 0.0029(8) 0.0008(9) -0.0033(9) C13 0.0117(11) 0.0126(11) 0.0237(12) 0.0031(9) 0.0022(9) -0.0009(9) C14 0.0134(12) 0.0173(11) 0.0260(13) 0.0020(10) -0.0028(10) 0.0004(9) C15 0.0185(13) 0.0203(12) 0.0205(12) 0.0022(10) -0.0012(10) -0.0010(10) C16 0.0172(12) 0.0176(11) 0.0166(11) -0.0019(9) 0.0012(9) -0.0031(9) C17 0.0250(14) 0.0228(12) 0.0188(12) 0.0002(10) -0.0033(10) -0.0011(11) C18 0.0211(13) 0.0202(12) 0.0215(12) -0.0008(10) -0.0050(10) 0.0011(10) C19 0.0140(12) 0.0143(11) 0.0208(12) 0.0025(9) -0.0010(9) -0.0006(9) C20 0.0111(11) 0.0139(11) 0.0227(12) 0.0008(9) -0.0004(9) -0.0013(9) C21 0.0116(12) 0.0207(12) 0.0271(13) -0.0016(10) -0.0033(10) 0.0013(9) C22 0.0098(11) 0.0122(11) 0.0262(12) 0.0009(9) 0.0040(9) -0.0008(9) C23 0.0122(12) 0.0145(11) 0.0247(13) 0.0026(9) 0.0061(9) -0.0010(9) C24 0.0155(12) 0.0147(11) 0.0293(13) -0.0014(10) 0.0105(10) 0.0008(9) C25 0.0191(13) 0.0195(12) 0.0227(12) -0.0024(10) 0.0088(10) 0.0003(10) C26 0.0166(12) 0.0151(11) 0.0189(12) -0.0013(9) 0.0068(9) -0.0026(9) C27 0.0126(12) 0.0161(11) 0.0274(13) 0.0001(10) 0.0034(10) 0.0001(9) C28 0.0191(13) 0.0177(11) 0.0181(12) -0.0009(9) 0.0045(9) -0.0030(10) C29 0.0234(14) 0.0232(13) 0.0176(12) -0.0020(10) 0.0014(10) 0.0001(10) C30 0.0223(14) 0.0235(13) 0.0249(13) -0.0025(10) 0.0005(11) -0.0026(11) C31 0.0330(16) 0.0340(15) 0.0246(14) -0.0083(12) -0.0038(12) -0.0010(12) C32 0.0413(18) 0.0450(18) 0.0172(13) -0.0084(12) -0.0010(12) 0.0003(14) C33 0.0378(18) 0.055(2) 0.0221(14) -0.0019(13) 0.0105(13) -0.0113(15) C34 0.0307(16) 0.0408(16) 0.0233(14) -0.0046(12) 0.0038(12) -0.0106(13) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist -1.00 1.00 0.00 0.1010 -1.00 0.00 0.00 0.1030 0.00 0.00 -1.00 0.0070 0.00 0.00 1.00 0.0200 0.00 1.00 0.00 0.0530 0.00 -1.00 0.00 0.0530 1.00 0.00 0.00 0.0250 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 N1 Zn1 O2 97.30(7) . 1_455 ? N1 Zn1 N2 89.16(8) . . ? N1 Zn1 N4 164.83(8) . . ? N2 Zn1 O2 88.57(7) . 1_455 ? N2 Zn1 N4 88.34(8) . . ? N3 Zn1 O2 107.50(8) . 1_455 ? N3 Zn1 N1 89.15(8) . . ? N3 Zn1 N2 163.93(8) . . ? N3 Zn1 N4 89.12(8) . . ? N4 Zn1 O2 97.59(7) . 1_455 ? C21 O1 H1 108(3) . . ? Zn1 O2 H2 114(3) 1_655 . ? C27 O2 Zn1 136.94(15) . 1_655 ? C27 O2 H2 106(3) . . ? C8 N1 Zn1 125.79(15) . . ? C9 N1 Zn1 126.59(15) . . ? C9 N1 C8 107.23(19) . . ? C12 N2 Zn1 125.49(15) . . ? C12 N2 C13 106.91(19) . . ? C13 N2 Zn1 125.76(16) . . ? C16 N3 Zn1 127.05(16) . . ? C19 N3 Zn1 126.40(16) . . ? C19 N3 C16 106.4(2) . . ? C23 N4 Zn1 126.93(16) . . ? C26 N4 Zn1 125.93(16) . . ? C26 N4 C23 106.56(19) . . ? C2 C1 C7 120.7(2) . . ? C6 C1 C2 118.9(2) . . ? C6 C1 C7 120.4(2) . . ? C1 C2 H2A 119.9 . . ? C3 C2 C1 120.3(2) . . ? C3 C2 H2A 119.9 . . ? C2 C3 H3 119.9 . . ? C4 C3 C2 120.2(3) . . ? C4 C3 H3 119.9 . . ? C3 C4 H4 120.1 . . ? C5 C4 C3 119.9(3) . . ? C5 C4 H4 120.1 . . ? C4 C5 H5 119.9 . . ? C4 C5 C6 120.1(3) . . ? C6 C5 H5 119.9 . . ? C1 C6 C5 120.6(3) . . ? C1 C6 H6 119.7 . . ? C5 C6 H6 119.7 . . ? C8 C7 C1 117.6(2) . . ? C8 C7 C12 125.4(2) . . ? C12 C7 C1 116.9(2) . . ? N1 C8 C7 126.1(2) . . ? N1 C8 C11 109.1(2) . . ? C7 C8 C11 124.8(2) . . ? N1 C9 C10 109.2(2) . . ? N1 C9 C20 125.3(2) . . ? C20 C9 C10 125.5(2) . . ? C9 C10 H10 126.4 . . ? C11 C10 C9 107.2(2) . . ? C11 C10 H10 126.4 . . ? C8 C11 H11 126.4 . . ? C10 C11 C8 107.2(2) . . ? C10 C11 H11 126.4 . . ? N2 C12 C7 125.7(2) . . ? N2 C12 C15 109.3(2) . . ? C7 C12 C15 125.1(2) . . ? N2 C13 C14 109.3(2) . . ? N2 C13 C22 126.0(2) . . ? C22 C13 C14 124.5(2) . . ? C13 C14 H14 126.5 . . ? C15 C14 C13 107.0(2) . . ? C15 C14 H14 126.5 . . ? C12 C15 H15 126.2 . . ? C14 C15 C12 107.5(2) . . ? C14 C15 H15 126.2 . . ? N3 C16 C17 109.8(2) . . ? N3 C16 C28 125.5(2) . . ? C28 C16 C17 124.7(2) . . ? C16 C17 H17 126.4 . . ? C18 C17 C16 107.1(2) . . ? C18 C17 H17 126.4 . . ? C17 C18 H18 126.4 . . ? C17 C18 C19 107.1(2) . . ? C19 C18 H18 126.4 . . ? N3 C19 C18 109.5(2) . . ? N3 C19 C20 126.0(2) . . ? C20 C19 C18 124.5(2) . . ? C9 C20 C19 125.3(2) . . ? C9 C20 C21 118.7(2) . . ? C19 C20 C21 115.9(2) . . ? O1 C21 C20 107.24(19) . . ? O1 C21 H21A 110.3 . . ? O1 C21 H21B 110.3 . . ? C20 C21 H21A 110.3 . . ? C20 C21 H21B 110.3 . . ? H21A C21 H21B 108.5 . . ? C13 C22 C27 116.7(2) . . ? C23 C22 C13 125.7(2) . . ? C23 C22 C27 117.5(2) . . ? N4 C23 C22 124.7(2) . . ? N4 C23 C24 109.0(2) . . ? C22 C23 C24 126.4(2) . . ? C23 C24 H24 126.1 . . ? C25 C24 C23 107.9(2) . . ? C25 C24 H24 126.1 . . ? C24 C25 H25 126.4 . . ? C24 C25 C26 107.3(2) . . ? C26 C25 H25 126.4 . . ? N4 C26 C25 109.3(2) . . ? N4 C26 C28 126.0(2) . . ? C28 C26 C25 124.6(2) . . ? O2 C27 C22 111.15(19) . . ? O2 C27 H27A 109.4 . . ? O2 C27 H27B 109.4 . . ? C22 C27 H27A 109.4 . . ? C22 C27 H27B 109.4 . . ? H27A C27 H27B 108.0 . . ? C16 C28 C29 117.3(2) . . ? C26 C28 C16 125.4(2) . . ? C26 C28 C29 117.3(2) . . ? C30 C29 C28 121.3(2) . . ? C34 C29 C28 120.3(2) . . ? C34 C29 C30 118.4(2) . . ? C29 C30 H30 119.6 . . ? C31 C30 C29 120.8(3) . . ? C31 C30 H30 119.6 . . ? C30 C31 H31 119.9 . . ? C32 C31 C30 120.2(3) . . ? C32 C31 H31 119.9 . . ? C31 C32 H32 120.2 . . ? C33 C32 C31 119.5(3) . . ? C33 C32 H32 120.2 . . ? C32 C33 H33 119.9 . . ? C32 C33 C34 120.1(3) . . ? C34 C33 H33 119.9 . . ? C29 C34 C33 121.0(3) . . ? C29 C34 H34 119.5 . . ? C33 C34 H34 119.5 . . ? 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 Zn1 O2 2.1564(17) 1_455 ? Zn1 N1 2.0682(19) . ? Zn1 N2 2.0691(19) . ? Zn1 N3 2.048(2) . ? Zn1 N4 2.0739(19) . ? O1 C21 1.450(3) . ? O1 H1 0.88(5) . ? O2 C27 1.425(3) . ? O2 H2 0.87(4) . ? N1 C8 1.370(3) . ? N1 C9 1.369(3) . ? N2 C12 1.369(3) . ? N2 C13 1.377(3) . ? N3 C16 1.377(3) . ? N3 C19 1.372(3) . ? N4 C23 1.380(3) . ? N4 C26 1.376(3) . ? C1 C2 1.395(4) . ? C1 C6 1.384(4) . ? C1 C7 1.501(3) . ? C2 H2A 0.9500 . ? C2 C3 1.388(4) . ? C3 H3 0.9500 . ? C3 C4 1.386(4) . ? C4 H4 0.9500 . ? C4 C5 1.374(5) . ? C5 H5 0.9500 . ? C5 C6 1.395(4) . ? C6 H6 0.9500 . ? C7 C8 1.399(3) . ? C7 C12 1.406(3) . ? C8 C11 1.449(3) . ? C9 C10 1.448(3) . ? C9 C20 1.400(3) . ? C10 H10 0.9500 . ? C10 C11 1.348(3) . ? C11 H11 0.9500 . ? C12 C15 1.442(3) . ? C13 C14 1.442(3) . ? C13 C22 1.405(3) . ? C14 H14 0.9500 . ? C14 C15 1.351(3) . ? C15 H15 0.9500 . ? C16 C17 1.440(3) . ? C16 C28 1.402(3) . ? C17 H17 0.9500 . ? C17 C18 1.351(4) . ? C18 H18 0.9500 . ? C18 C19 1.448(3) . ? C19 C20 1.405(3) . ? C20 C21 1.509(3) . ? C21 H21A 0.9900 . ? C21 H21B 0.9900 . ? C22 C23 1.395(4) . ? C22 C27 1.516(3) . ? C23 C24 1.440(3) . ? C24 H24 0.9500 . ? C24 C25 1.339(4) . ? C25 H25 0.9500 . ? C25 C26 1.443(3) . ? C26 C28 1.397(4) . ? C27 H27A 0.9900 . ? C27 H27B 0.9900 . ? C28 C29 1.499(3) . ? C29 C30 1.392(4) . ? C29 C34 1.386(4) . ? C30 H30 0.9500 . ? C30 C31 1.388(4) . ? C31 H31 0.9500 . ? C31 C32 1.387(4) . ? C32 H32 0.9500 . ? C32 C33 1.379(4) . ? C33 H33 0.9500 . ? C33 C34 1.392(4) . ? C34 H34 0.9500 . ? 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 Zn1 O2 C27 C22 -35.4(3) 1_655 . . . ? Zn1 N1 C8 C7 6.6(3) . . . . ? Zn1 N1 C8 C11 -174.63(15) . . . . ? Zn1 N1 C9 C10 174.32(15) . . . . ? Zn1 N1 C9 C20 -6.4(3) . . . . ? Zn1 N2 C12 C7 -14.1(3) . . . . ? Zn1 N2 C12 C15 165.71(15) . . . . ? Zn1 N2 C13 C14 -165.96(15) . . . . ? Zn1 N2 C13 C22 10.2(3) . . . . ? Zn1 N3 C16 C17 175.46(16) . . . . ? Zn1 N3 C16 C28 -5.3(3) . . . . ? Zn1 N3 C19 C18 -175.05(16) . . . . ? Zn1 N3 C19 C20 6.0(3) . . . . ? Zn1 N4 C23 C22 -9.1(3) . . . . ? Zn1 N4 C23 C24 171.54(15) . . . . ? Zn1 N4 C26 C25 -171.81(15) . . . . ? Zn1 N4 C26 C28 7.6(3) . . . . ? N1 C8 C11 C10 1.1(3) . . . . ? N1 C9 C10 C11 -0.5(3) . . . . ? N1 C9 C20 C19 -3.3(4) . . . . ? N1 C9 C20 C21 -178.6(2) . . . . ? N2 C12 C15 C14 0.0(3) . . . . ? N2 C13 C14 C15 0.8(3) . . . . ? N2 C13 C22 C23 3.3(4) . . . . ? N2 C13 C22 C27 -172.9(2) . . . . ? N3 C16 C17 C18 -0.2(3) . . . . ? N3 C16 C28 C26 -1.8(4) . . . . ? N3 C16 C28 C29 -179.2(2) . . . . ? N3 C19 C20 C9 3.5(4) . . . . ? N3 C19 C20 C21 179.0(2) . . . . ? N4 C23 C24 C25 0.2(3) . . . . ? N4 C26 C28 C16 0.5(4) . . . . ? N4 C26 C28 C29 177.9(2) . . . . ? C1 C2 C3 C4 0.5(4) . . . . ? C1 C7 C8 N1 -175.6(2) . . . . ? C1 C7 C8 C11 5.8(3) . . . . ? C1 C7 C12 N2 179.7(2) . . . . ? C1 C7 C12 C15 -0.1(3) . . . . ? C2 C1 C6 C5 0.0(4) . . . . ? C2 C1 C7 C8 -116.6(3) . . . . ? C2 C1 C7 C12 65.1(3) . . . . ? C2 C3 C4 C5 -1.0(4) . . . . ? C3 C4 C5 C6 0.9(5) . . . . ? C4 C5 C6 C1 -0.4(5) . . . . ? C6 C1 C2 C3 -0.1(4) . . . . ? C6 C1 C7 C8 64.1(3) . . . . ? C6 C1 C7 C12 -114.3(3) . . . . ? C7 C1 C2 C3 -179.4(2) . . . . ? C7 C1 C6 C5 179.4(3) . . . . ? C7 C8 C11 C10 179.9(2) . . . . ? C7 C12 C15 C14 179.8(2) . . . . ? C8 N1 C9 C10 1.2(2) . . . . ? C8 N1 C9 C20 -179.5(2) . . . . ? C8 C7 C12 N2 1.5(4) . . . . ? C8 C7 C12 C15 -178.3(2) . . . . ? C9 N1 C8 C7 179.8(2) . . . . ? C9 N1 C8 C11 -1.4(2) . . . . ? C9 C10 C11 C8 -0.4(3) . . . . ? C9 C20 C21 O1 99.2(2) . . . . ? C10 C9 C20 C19 175.9(2) . . . . ? C10 C9 C20 C21 0.5(3) . . . . ? C12 N2 C13 C14 -0.7(2) . . . . ? C12 N2 C13 C22 175.4(2) . . . . ? C12 C7 C8 N1 2.6(4) . . . . ? C12 C7 C8 C11 -176.0(2) . . . . ? C13 N2 C12 C7 -179.4(2) . . . . ? C13 N2 C12 C15 0.4(2) . . . . ? C13 C14 C15 C12 -0.5(3) . . . . ? C13 C22 C23 N4 -3.9(4) . . . . ? C13 C22 C23 C24 175.3(2) . . . . ? C13 C22 C27 O2 -74.5(3) . . . . ? C14 C13 C22 C23 178.9(2) . . . . ? C14 C13 C22 C27 2.8(3) . . . . ? C16 N3 C19 C18 0.9(3) . . . . ? C16 N3 C19 C20 -178.0(2) . . . . ? C16 C17 C18 C19 0.7(3) . . . . ? C16 C28 C29 C30 -72.2(3) . . . . ? C16 C28 C29 C34 108.8(3) . . . . ? C17 C16 C28 C26 177.3(2) . . . . ? C17 C16 C28 C29 -0.1(4) . . . . ? C17 C18 C19 N3 -1.0(3) . . . . ? C17 C18 C19 C20 177.9(2) . . . . ? C18 C19 C20 C9 -175.2(2) . . . . ? C18 C19 C20 C21 0.2(3) . . . . ? C19 N3 C16 C17 -0.4(3) . . . . ? C19 N3 C16 C28 178.8(2) . . . . ? C19 C20 C21 O1 -76.6(3) . . . . ? C20 C9 C10 C11 -179.8(2) . . . . ? C22 C13 C14 C15 -175.5(2) . . . . ? C22 C23 C24 C25 -179.1(2) . . . . ? C23 N4 C26 C25 0.0(3) . . . . ? C23 N4 C26 C28 179.3(2) . . . . ? C23 C22 C27 O2 109.1(2) . . . . ? C23 C24 C25 C26 -0.3(3) . . . . ? C24 C25 C26 N4 0.2(3) . . . . ? C24 C25 C26 C28 -179.2(2) . . . . ? C25 C26 C28 C16 179.8(2) . . . . ? C25 C26 C28 C29 -2.8(4) . . . . ? C26 N4 C23 C22 179.3(2) . . . . ? C26 N4 C23 C24 -0.1(2) . . . . ? C26 C28 C29 C30 110.1(3) . . . . ? C26 C28 C29 C34 -68.9(3) . . . . ? C27 C22 C23 N4 172.2(2) . . . . ? C27 C22 C23 C24 -8.5(4) . . . . ? C28 C16 C17 C18 -179.4(2) . . . . ? C28 C29 C30 C31 -179.3(3) . . . . ? C28 C29 C34 C33 179.1(3) . . . . ? C29 C30 C31 C32 0.0(4) . . . . ? C30 C29 C34 C33 0.0(4) . . . . ? C30 C31 C32 C33 0.5(5) . . . . ? C31 C32 C33 C34 -0.7(5) . . . . ? C32 C33 C34 C29 0.4(5) . . . . ? C34 C29 C30 C31 -0.2(4) . . . . ? loop_ _smtbx_masks_void_nr _smtbx_masks_void_average_x _smtbx_masks_void_average_y _smtbx_masks_void_average_z _smtbx_masks_void_volume _smtbx_masks_void_count_electrons _smtbx_masks_void_content 1 -0.016 0.000 0.000 479.3 111.5 ? 2 -0.819 0.500 0.500 479.3 111.5 ?