#------------------------------------------------------------------------------ #$Date: 2024-06-13 05:30:55 +0300 (Thu, 13 Jun 2024) $ #$Revision: 292346 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/18/1571883.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_1571883 loop_ _publ_author_name 'Carroll, Robert C.' 'Coles, Simon J.' _publ_section_title ; Statistical optimization of guest uptake in crystalline sponges: grading structural outcomes. ; _journal_coeditor_code LT5068 _journal_issue 4 _journal_name_full IUCrJ _journal_paper_doi 10.1107/S2052252524004871 _journal_volume 11 _journal_year 2024 _chemical_formula_moiety 'C36 H24 I6 N12 Zn3' _chemical_formula_sum 'C36 H24 I6 N12 Zn3' _chemical_formula_weight 1582.18 _chemical_name_systematic phenyl(p-tolyl)methanone _space_group_crystal_system monoclinic _space_group_IT_number 15 _space_group_name_Hall '-C 2yc' _space_group_name_H-M_alt 'C 1 2/c 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_creation_date 2024-03-26 _audit_creation_method ; Olex2 1.5-alpha (compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928) ; _cell_angle_alpha 90 _cell_angle_beta 102.4170(10) _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 35.2498(4) _cell_length_b 14.90120(10) _cell_length_c 31.3590(4) _cell_measurement_reflns_used 16768 _cell_measurement_temperature 100.00(10) _cell_measurement_theta_max 69.1830 _cell_measurement_theta_min 2.6110 _cell_volume 16086.5(3) _computing_cell_refinement 'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)' _computing_data_collection 'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)' _computing_data_reduction 'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)' _computing_molecular_graphics 'Olex2 1.5-alpha (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5-alpha (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2016/6 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _diffrn_ambient_environment N~2~ _diffrn_ambient_temperature 100.00(10) _diffrn_detector 'hybrid pixel array detector' _diffrn_detector_area_resol_mean 10 _diffrn_detector_dtime 0.000 _diffrn_detector_type 'Rigaku, HyPix Arc-100' _diffrn_measured_fraction_theta_full 0.996 _diffrn_measured_fraction_theta_max 0.994 _diffrn_measurement_details ; List of Runs (angles in degrees, time in seconds): # Type Start End Width t~exp~ \w \q \k \f Frames -------------------------------------------------------------------------- 1 \w 112.00 146.00 0.50 4.00 -- 83.39 74.00 -67.00 68 2 \w 21.00 97.00 0.50 4.00 -- 83.39 -74.00 163.00 152 3 \w 109.00 155.00 0.50 4.00 -- 83.39 37.00 -90.00 92 4 \w 37.00 98.00 0.50 4.00 -- 83.39 -77.00-120.00 122 5 \w 12.00 42.00 0.50 4.00 -- 83.39 -37.00 150.00 60 6 \w 92.00 142.00 0.50 4.00 -- 83.39 0.00 -90.00 100 7 \w 40.00 66.00 0.50 4.00 -- 83.39 -77.00 120.00 52 8 \w 17.00 42.00 0.50 4.00 -- 83.39 -37.00 -90.00 50 9 \w 12.00 38.00 0.50 4.00 -- 83.39 -37.00 60.00 52 10 \w 38.00 82.00 0.50 4.00 -- 83.39 0.00 -90.00 88 11 \w 80.00 121.00 0.50 4.00 -- 83.39 57.00-120.00 82 12 \w 12.00 37.00 0.50 4.00 -- 83.39 -37.00 0.00 50 13 \w 23.00 48.00 0.50 4.00 -- 83.39 -57.00 -90.00 50 14 \w 14.00 44.00 0.50 4.00 -- 83.39 -37.00-180.00 60 15 \w 74.00 123.00 0.50 4.00 -- 83.39 57.00 60.00 98 16 \w 12.00 42.00 0.50 4.00 -- 83.39 -37.00 -30.00 60 17 \w -93.00 -34.00 0.50 4.00 -- -79.34 74.00 -67.00 118 18 \w -122.00 -67.00 0.50 4.00 -- -79.34 -74.00 163.00 110 19 \w -135.00 -90.00 0.50 4.00 -- -79.34 -99.00 -60.00 90 20 \w -34.00 -9.00 0.50 4.00 -- -79.34 37.00 150.00 50 21 \w -139.00-114.00 0.50 4.00 -- -79.34 -99.00 -90.00 50 22 \w -115.00 -89.00 0.50 1.60 -- -55.07 -74.00 163.00 52 23 \w -80.00 -41.00 0.50 1.60 -- -55.07 -74.00 163.00 78 24 \w -30.00 7.00 0.50 1.60 -- -55.07 74.00 -67.00 74 25 \w -23.00 7.00 0.50 1.60 -- -55.07 19.00 -60.00 60 26 \w -24.00 14.00 0.50 1.60 -- -55.07 19.00-120.00 76 27 \w -5.00 29.00 0.50 1.60 -- 52.07 -74.00 163.00 68 28 \w 52.00 77.00 0.50 1.60 -- 52.07 74.00 -67.00 50 29 \w -12.00 27.00 0.50 1.60 -- 52.07 -19.00-180.00 78 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_details 'Rigaku, UG2 \k goniometer' _diffrn_measurement_device_type ; Rigaku 007HF diffractometer equipped with Arc)Sec VHF Varimax confocal mirrors and a UG2 goniometer and HyPix Arc-100 detector ; _diffrn_measurement_method 'profile data from \w-scans' _diffrn_measurement_specimen_support 'MiTeGen loops' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 -0.0339811000 _diffrn_orient_matrix_UB_12 0.0567892000 _diffrn_orient_matrix_UB_13 -0.0253746000 _diffrn_orient_matrix_UB_21 0.0033977000 _diffrn_orient_matrix_UB_22 0.0628437000 _diffrn_orient_matrix_UB_23 0.0396555000 _diffrn_orient_matrix_UB_31 0.0289461000 _diffrn_orient_matrix_UB_32 0.0592639000 _diffrn_orient_matrix_UB_33 -0.0176906000 _diffrn_radiation_collimation 0.3 _diffrn_radiation_monochromator 'Arc)Sec VHF Varimax focusing mirrors' _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0222 _diffrn_reflns_av_unetI/netI 0.0185 _diffrn_reflns_Laue_measured_fraction_full 0.996 _diffrn_reflns_Laue_measured_fraction_max 0.994 _diffrn_reflns_limit_h_max 42 _diffrn_reflns_limit_h_min -41 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_l_max 35 _diffrn_reflns_limit_l_min -37 _diffrn_reflns_number 68924 _diffrn_reflns_point_group_measured_fraction_full 0.996 _diffrn_reflns_point_group_measured_fraction_max 0.994 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 68.249 _diffrn_reflns_theta_min 2.567 _diffrn_source 'Rotating anode' _diffrn_source_current 30.0 _diffrn_source_power 1.2 _diffrn_source_target Cu _diffrn_source_type 'Rigaku 007 HF' _diffrn_source_voltage 40.0 _exptl_absorpt_coefficient_mu 19.316 _exptl_absorpt_correction_T_max 0.467 _exptl_absorpt_correction_T_min 0.222 _exptl_absorpt_correction_type analytical _exptl_absorpt_process_details ; CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022) Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by R.C. Clark & J.S. Reid. (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour colourless _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.307 _exptl_crystal_description block _exptl_crystal_F_000 5856 _exptl_crystal_size_max 0.12 _exptl_crystal_size_mid 0.09 _exptl_crystal_size_min 0.06 _refine_diff_density_max 0.504 _refine_diff_density_min -0.364 _refine_diff_density_rms 0.054 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.088 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 598 _refine_ls_number_reflns 14633 _refine_ls_number_restraints 21 _refine_ls_restrained_S_all 1.091 _refine_ls_R_factor_all 0.0362 _refine_ls_R_factor_gt 0.0302 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0540P)^2^+5.8687P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0925 _refine_ls_wR_factor_ref 0.0952 _reflns_Friedel_coverage 0.000 _reflns_number_gt 11920 _reflns_number_total 14633 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file lt5068.cif _cod_data_source_block 4_mbp_50_10_96b _cod_database_code 1571883 _shelx_shelxl_version_number 2016/6 _chemical_oxdiff_formula '(Zn3 I6 N12 H24 C36) (C14 H12 O)2 (C6 H12)4' _chemical_oxdiff_usercomment 4-methylbenzophenone _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 0.390 _shelx_estimated_absorpt_t_min 0.205 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups 2. Restrained distances I303-Zn32 \\sim I403-Zn42 with sigma of 0.02 I304-Zn32 \\sim I404-Zn42 with sigma of 0.02 Zn32-N305 \\sim Zn42-N305 with sigma of 0.02 I303-I304 \\sim I403-I404 with sigma of 0.04 I303-N305 \\sim I403-N305 with sigma of 0.04 I304-N305 \\sim I404-N305 with sigma of 0.04 I302-Zn31 \\sim I402-Zn41 with sigma of 0.02 I301-Zn31 \\sim I401-Zn41 with sigma of 0.02 Zn31-N301 \\sim Zn41-N301 with sigma of 0.02 I302-I301 \\sim I402-I401 with sigma of 0.04 I302-N301 \\sim I402-N301 with sigma of 0.04 I301-N301 \\sim I401-N301 with sigma of 0.04 I306-Zn33 \\sim I406-Zn43 with sigma of 0.02 I305-Zn33 \\sim I405-Zn43 with sigma of 0.02 Zn33-N306 \\sim Zn43-N306 with sigma of 0.02 Zn33-N307 \\sim Zn43-N307 with sigma of 0.02 I306-I305 \\sim I406-I405 with sigma of 0.04 I306-N306 \\sim I406-N306 with sigma of 0.04 I306-N307 \\sim I406-N307 with sigma of 0.04 I305-N306 \\sim I405-N306 with sigma of 0.04 I305-N307 \\sim I405-N307 with sigma of 0.04 3. Others Sof(I403)=Sof(Zn42)=Sof(I404)=1-FVAR(1) Sof(I303)=Sof(I304)=Sof(Zn32)=FVAR(1) Sof(I402)=Sof(Zn41)=Sof(I401)=1-FVAR(2) Sof(I302)=Sof(I301)=Sof(Zn31)=FVAR(2) Sof(I405)=Sof(Zn43)=Sof(I406)=1-FVAR(3) Sof(I306)=Sof(I305)=Sof(Zn33)=FVAR(3) 4.a Aromatic/amide H refined with riding coordinates: C302(H302), C335(H335), C301(H301), C310(H310), C311(H311), C336(H336), C317(H317), C314(H314), C318(H318), C313(H313), C315(H315), C312(H312), C331(H331), C322(H322), C323(H323), C330(H330), C319(H319), C333(H333), C320(H320), C332(H332), C304(H304), C328(H328), C329(H329), C305(H305) ; _smtbx_masks_void_probe_radius 1.2 _smtbx_masks_void_truncation_radius 1.2 _shelx_res_file ; TITL 2024ncs7020b_rc1_a.res in C2/c 2024ncs7020b_rc1.res created by SHELXL-2016/6 at 08:55:30 on 26-Mar-2024 REM Old TITL 2024NCS7020b_RC1 in C2/c REM SHELXT solution in C2/c REM R1 0.348, Rweak 0.067, Alpha 0.054, Orientation as input REM Formula found by SHELXT: C38 N10 Zn9 CELL 1.54184 35.2498 14.9012 31.359 90 102.417 90 ZERR 8 0.0004 0.0001 0.0004 0 0.001 0 LATT 7 SYMM -X,+Y,0.5-Z SFAC C H I N Zn UNIT 288 192 48 96 24 SADI I303 Zn32 I403 Zn42 SADI I304 Zn32 I404 Zn42 SADI Zn32 N305 Zn42 N305 SADI 0.04 I303 I304 I403 I404 SADI 0.04 I303 N305 I403 N305 SADI 0.04 I304 N305 I404 N305 SADI I302 Zn31 I402 Zn41 SADI I301 Zn31 I401 Zn41 SADI Zn31 N301 Zn41 N301 SADI 0.04 I302 I301 I402 I401 SADI 0.04 I302 N301 I402 N301 SADI 0.04 I301 N301 I401 N301 SADI I306 Zn33 I406 Zn43 SADI I305 Zn33 I405 Zn43 SADI Zn33 N306 Zn43 N306 SADI Zn33 N307 Zn43 N307 SADI 0.04 I306 I305 I406 I405 SADI 0.04 I306 N306 I406 N306 SADI 0.04 I306 N307 I406 N307 SADI 0.04 I305 N306 I405 N306 SADI 0.04 I305 N307 I405 N307 L.S. 4 0 0 PLAN 73 SIZE 0.06 0.09 0.12 TEMP -173 CONF BOND $H list 4 MORE -1 ABIN fmap 2 53 acta OMIT -4 0 4 OMIT -2 0 12 OMIT -2 2 4 OMIT 0 0 2 OMIT 2 2 0 OMIT 4 0 6 OMIT 9 1 2 REM REM REM WGHT 0.054000 5.868700 FVAR 0.06124 0.58392 0.62991 0.64559 PART 1 I306 3 0.731431 0.735938 0.295478 41.00000 0.09834 0.04353 = 0.10111 -0.01463 0.03045 -0.01287 I305 3 0.624297 0.664248 0.197553 41.00000 0.13036 0.05818 = 0.07285 0.00892 -0.00677 0.00510 I302 3 0.521541 -0.141602 0.128095 31.00000 0.09561 0.08295 = 0.06897 0.00192 -0.00436 -0.03825 I303 3 0.893151 -0.238116 0.398389 21.00000 0.12155 0.05311 = 0.10713 0.00012 -0.00420 0.01935 I304 3 0.856277 -0.089769 0.508775 21.00000 0.08010 0.12771 = 0.08143 0.04255 0.00521 0.01451 I301 3 0.614003 -0.239007 0.059589 31.00000 0.11570 0.04375 = 0.08783 -0.00253 -0.01283 0.00535 ZN32 5 0.875769 -0.095876 0.435538 21.00000 0.05881 0.04884 = 0.07241 0.01111 -0.01064 -0.00405 ZN33 5 0.670742 0.641770 0.270975 41.00000 0.08584 0.03599 = 0.07169 -0.00188 0.00527 0.00455 ZN31 5 0.580017 -0.119196 0.094072 31.00000 0.07652 0.04071 = 0.05678 0.00478 -0.01934 -0.01319 PART 0 N304 4 0.735408 0.189682 0.308626 11.00000 0.06337 0.03394 = 0.06309 -0.00091 -0.00646 -0.00667 N310 4 0.525591 0.726575 0.470651 11.00000 0.06133 0.04621 = 0.05355 -0.00642 -0.01349 -0.00018 N303 4 0.721177 0.050999 0.271235 11.00000 0.05728 0.03228 = 0.06158 0.00119 -0.01193 -0.00743 N308 4 0.576604 0.774209 0.437654 11.00000 0.06205 0.04846 = 0.05984 -0.00393 -0.00857 -0.00101 N302 4 0.682256 0.178537 0.248098 11.00000 0.05874 0.03228 = 0.06983 0.00100 -0.01031 -0.00575 N309 4 0.539542 0.646091 0.410514 11.00000 0.05851 0.05274 = 0.06445 -0.01313 -0.00670 -0.00049 N305 4 0.832814 -0.029382 0.392232 11.00000 0.06350 0.04163 = 0.07397 0.00940 -0.01503 -0.01026 N306 4 0.684700 0.505739 0.276583 11.00000 0.07813 0.03854 = 0.08287 -0.00248 0.00984 0.00366 N307 4 0.640287 0.658657 0.319676 11.00000 0.08388 0.04542 = 0.08174 -0.00561 0.01433 0.00163 N311 4 0.422254 0.491589 0.440306 11.00000 0.06095 0.05231 = 0.07372 -0.00198 -0.01633 -0.00423 N301 4 0.621696 -0.053030 0.140291 11.00000 0.09545 0.03378 = 0.07226 0.00834 -0.03131 -0.00780 N312 4 0.569634 1.014989 0.548050 11.00000 0.08844 0.05075 = 0.06804 -0.00411 -0.01700 -0.00107 C306 1 0.691843 0.092169 0.245101 11.00000 0.05849 0.03269 = 0.06604 0.00429 -0.00865 -0.00633 C326 1 0.553997 0.783291 0.466066 11.00000 0.06075 0.04561 = 0.05391 -0.00363 -0.01262 0.00047 C325 1 0.519190 0.660584 0.441165 11.00000 0.05497 0.04688 = 0.05869 -0.00441 -0.00995 0.00148 C303 1 0.667747 0.040035 0.208769 11.00000 0.06356 0.03147 = 0.06676 0.00323 -0.01431 -0.00824 C309 1 0.773519 0.057273 0.334160 11.00000 0.05920 0.03952 = 0.06123 0.00431 -0.00881 -0.00815 C307 1 0.741693 0.102316 0.303157 11.00000 0.05561 0.03713 = 0.06118 0.00429 -0.00572 -0.00630 C308 1 0.705919 0.224377 0.279448 11.00000 0.05768 0.03650 = 0.06486 0.00275 -0.00343 -0.00510 C334 1 0.559276 0.864677 0.494620 11.00000 0.06939 0.04530 = 0.05596 -0.00495 -0.01425 -0.00143 C324 1 0.568715 0.703531 0.411168 11.00000 0.05975 0.05032 = 0.06219 -0.00890 -0.00469 0.00300 C321 1 0.593509 0.687826 0.379746 11.00000 0.06510 0.04968 = 0.06567 -0.00575 -0.00194 0.00089 C316 1 0.698282 0.322448 0.279569 11.00000 0.05870 0.03623 = 0.06988 -0.00383 0.00142 -0.00186 C327 1 0.485722 0.601026 0.441478 11.00000 0.06031 0.04502 = 0.05997 -0.00829 -0.00849 0.00384 C302 1 0.674658 -0.049041 0.201417 11.00000 0.07232 0.04211 = 0.06794 0.00121 -0.01814 0.00093 AFIX 43 H302 2 0.695180 -0.080045 0.220275 11.00000 -1.20000 AFIX 0 C335 1 0.532392 0.887900 0.518171 11.00000 0.06198 0.05184 = 0.06838 -0.01417 -0.01673 0.00629 AFIX 43 H335 2 0.509635 0.852682 0.516354 11.00000 -1.20000 AFIX 0 C301 1 0.651782 -0.092643 0.166777 11.00000 0.08136 0.03667 = 0.07114 -0.00003 -0.01779 -0.00258 AFIX 43 H301 2 0.657528 -0.153343 0.161383 11.00000 -1.20000 AFIX 0 C310 1 0.781054 -0.031736 0.329433 11.00000 0.07298 0.04069 = 0.07975 -0.00570 -0.02329 -0.00393 AFIX 43 H310 2 0.765710 -0.065206 0.306204 11.00000 -1.20000 AFIX 0 C311 1 0.810936 -0.072845 0.358406 11.00000 0.07804 0.03590 = 0.08520 0.00281 -0.02704 -0.00404 AFIX 43 H311 2 0.816188 -0.134359 0.354190 11.00000 -1.20000 AFIX 0 C336 1 0.538511 0.963337 0.544809 11.00000 0.07747 0.05279 = 0.06753 -0.01065 -0.01931 0.01112 AFIX 43 H336 2 0.519736 0.978444 0.561282 11.00000 -1.20000 AFIX 0 C317 1 0.723308 0.380604 0.306157 11.00000 0.07586 0.04253 = 0.08992 -0.00666 -0.01591 -0.00254 AFIX 43 H317 2 0.745523 0.358230 0.326019 11.00000 -1.20000 AFIX 0 C314 1 0.660522 0.450148 0.252197 11.00000 0.08658 0.04183 = 0.10188 -0.00799 -0.01157 0.00703 AFIX 43 H314 2 0.637869 0.473872 0.233597 11.00000 -1.20000 AFIX 0 C318 1 0.715671 0.472136 0.303564 11.00000 0.09049 0.04099 = 0.08523 -0.00651 -0.00803 -0.01124 AFIX 43 H318 2 0.733155 0.511895 0.321660 11.00000 -1.20000 AFIX 0 C313 1 0.796357 0.102497 0.368693 11.00000 0.08887 0.03744 = 0.08949 -0.00252 -0.03150 -0.00223 AFIX 43 H313 2 0.792253 0.164597 0.372864 11.00000 -1.20000 AFIX 0 C315 1 0.666520 0.359002 0.252368 11.00000 0.08530 0.04034 = 0.10033 -0.01032 -0.02044 0.00315 AFIX 43 H315 2 0.648565 0.321373 0.233553 11.00000 -1.20000 AFIX 0 C312 1 0.825149 0.056991 0.397079 11.00000 0.09291 0.04449 = 0.09082 -0.00232 -0.04078 -0.00677 AFIX 43 H312 2 0.840205 0.088618 0.421181 11.00000 -1.20000 AFIX 0 C331 1 0.469826 0.594048 0.476618 11.00000 0.07241 0.06196 = 0.07005 -0.01797 -0.00530 -0.01146 AFIX 43 H331 2 0.480432 0.627205 0.502289 11.00000 -1.20000 AFIX 0 C322 1 0.629827 0.725025 0.385445 11.00000 0.08297 0.07858 = 0.07258 -0.01923 0.00907 -0.01492 AFIX 43 H322 2 0.639452 0.761810 0.410145 11.00000 -1.20000 AFIX 0 C323 1 0.652227 0.709242 0.355608 11.00000 0.08272 0.07326 = 0.09109 -0.01707 0.01615 -0.01607 AFIX 43 H323 2 0.677403 0.735224 0.360487 11.00000 -1.20000 AFIX 0 C330 1 0.437815 0.538349 0.475616 11.00000 0.07512 0.05968 = 0.07807 -0.00703 0.00211 -0.00377 AFIX 43 H330 2 0.426982 0.533916 0.500780 11.00000 -1.20000 AFIX 0 C319 1 0.605525 0.622589 0.314295 11.00000 0.10153 0.10203 = 0.09287 -0.04047 0.01875 -0.01834 AFIX 43 H319 2 0.596578 0.586215 0.289274 11.00000 -1.20000 AFIX 0 C333 1 0.591450 0.918252 0.497497 11.00000 0.10099 0.07047 = 0.08950 -0.02476 0.01920 -0.02608 AFIX 43 H333 2 0.610662 0.904660 0.481374 11.00000 -1.20000 AFIX 0 C320 1 0.581370 0.634813 0.343089 11.00000 0.08425 0.10393 = 0.09134 -0.04039 0.01516 -0.02270 AFIX 43 H320 2 0.556546 0.607005 0.337789 11.00000 -1.20000 AFIX 0 C332 1 0.595110 0.993036 0.524709 11.00000 0.10093 0.06845 = 0.09960 -0.01867 0.01090 -0.03191 AFIX 43 H332 2 0.617259 1.030330 0.526526 11.00000 -1.20000 AFIX 0 C304 1 0.637286 0.080708 0.180798 11.00000 0.13303 0.03457 = 0.12299 -0.01043 -0.07213 0.01376 AFIX 43 H304 2 0.631780 0.142325 0.184361 11.00000 -1.20000 AFIX 0 C328 1 0.468971 0.552672 0.405010 11.00000 0.11106 0.13919 = 0.07847 -0.04348 0.01851 -0.06409 AFIX 43 H328 2 0.479187 0.556072 0.379384 11.00000 -1.20000 AFIX 0 C329 1 0.437605 0.499783 0.405811 11.00000 0.11305 0.13901 = 0.08050 -0.04565 0.01645 -0.06635 AFIX 43 H329 2 0.426265 0.467222 0.380193 11.00000 -1.20000 AFIX 0 C305 1 0.615123 0.032440 0.148082 11.00000 0.14398 0.04334 = 0.13046 -0.01058 -0.08432 0.01295 AFIX 43 H305 2 0.593684 0.061413 0.129699 11.00000 -1.20000 AFIX 0 PART 2 I403 3 0.888805 -0.236123 0.409108 -21.00000 0.14882 0.04310 = 0.14967 -0.00980 -0.08679 0.02245 ZN42 5 0.874365 -0.088194 0.440701 -21.00000 0.08019 0.04794 = 0.09607 0.01365 -0.04230 -0.01074 I404 3 0.853809 -0.076188 0.512505 -21.00000 0.10777 0.14381 = 0.11245 0.05439 -0.01230 -0.03556 I402 3 0.530530 -0.155317 0.120336 -31.00000 0.14376 0.09583 = 0.12290 0.04879 -0.06231 -0.06174 ZN41 5 0.588508 -0.121728 0.087697 -31.00000 0.16162 0.03346 = 0.07380 0.00736 -0.04751 -0.00440 I401 3 0.627319 -0.229469 0.052035 -31.00000 0.23423 0.05272 = 0.11384 0.01021 -0.01084 0.04335 I405 3 0.634853 0.674164 0.201477 -41.00000 0.16968 0.07251 = 0.11868 0.03620 0.06338 0.04945 ZN43 5 0.676493 0.644488 0.276879 -41.00000 0.12781 0.03213 = 0.11479 -0.00671 0.06456 -0.00187 I406 3 0.741018 0.724241 0.306096 -41.00000 0.11719 0.04463 = 0.19572 -0.03409 0.08500 -0.02444 HKLF 4 REM 2024ncs7020b_rc1_a.res in C2/c REM R1 = 0.0302 for 11920 Fo > 4sig(Fo) and 0.0362 for all 14633 data REM 598 parameters refined using 21 restraints END WGHT 0.0540 5.8686 REM Highest difference peak 0.504, deepest hole -0.364, 1-sigma level 0.054 Q1 1 0.7595 0.6964 0.3436 11.00000 0.05 0.50 Q2 1 0.6667 -0.1951 0.0548 11.00000 0.05 0.48 Q3 1 0.5874 -0.2363 0.0810 11.00000 0.05 0.46 Q4 1 0.5606 -0.2080 0.0876 11.00000 0.05 0.46 Q5 1 0.8737 -0.2406 0.4365 11.00000 0.05 0.37 Q6 1 0.6719 0.7030 0.2277 11.00000 0.05 0.34 Q7 1 0.6228 -0.1181 0.0822 11.00000 0.05 0.32 Q8 1 0.9037 -0.2143 0.3758 11.00000 0.05 0.30 Q9 1 0.7174 0.7214 0.3246 11.00000 0.05 0.30 Q10 1 0.5620 -0.1154 0.1203 11.00000 0.05 0.24 Q11 1 0.4992 -0.1453 0.1642 11.00000 0.05 0.24 Q12 1 0.8590 -0.1597 0.4852 11.00000 0.05 0.24 Q13 1 0.5021 -0.0824 0.1537 11.00000 0.05 0.24 Q14 1 0.7432 0.7354 0.2742 11.00000 0.05 0.23 Q15 1 0.5991 0.6562 0.2114 11.00000 0.05 0.23 Q16 1 0.6364 -0.2327 0.0259 11.00000 0.05 0.22 Q17 1 0.8617 -0.0976 0.4575 11.00000 0.05 0.21 Q18 1 0.6447 0.6670 0.1602 11.00000 0.05 0.21 Q19 1 0.5987 -0.1705 0.0793 11.00000 0.05 0.20 Q20 1 0.6865 0.6371 0.2406 11.00000 0.05 0.20 Q21 1 0.6565 0.6376 0.3051 11.00000 0.05 0.20 Q22 1 0.5237 -0.0755 0.1221 11.00000 0.05 0.20 Q23 1 0.6807 0.5346 0.2762 11.00000 0.05 0.20 Q24 1 0.5958 -0.2341 0.0397 11.00000 0.05 0.19 Q25 1 0.8646 -0.0381 0.4760 11.00000 0.05 0.19 Q26 1 0.6586 0.6672 0.3358 11.00000 0.05 0.19 Q27 1 0.6353 -0.0554 0.1240 11.00000 0.05 0.19 Q28 1 0.4986 0.5184 0.4019 11.00000 0.05 0.18 Q29 1 0.6786 0.4964 0.2165 11.00000 0.05 0.18 Q30 1 0.5356 0.7340 0.4765 11.00000 0.05 0.18 Q31 1 0.5997 0.7275 0.3767 11.00000 0.05 0.17 Q32 1 0.5837 0.0256 0.1404 11.00000 0.05 0.17 Q33 1 0.6377 0.0366 0.1263 11.00000 0.05 0.17 Q34 1 0.4411 0.3928 0.3946 11.00000 0.05 0.17 Q35 1 0.6386 0.7229 0.4112 11.00000 0.05 0.17 Q36 1 0.8218 -0.0399 0.5330 11.00000 0.05 0.16 Q37 1 0.5842 0.6861 0.3919 11.00000 0.05 0.16 Q38 1 0.5583 0.8489 0.4859 11.00000 0.05 0.16 Q39 1 0.4622 0.6240 0.4613 11.00000 0.05 0.16 Q40 1 0.8408 0.1403 0.3609 11.00000 0.05 0.16 Q41 1 0.6146 0.1383 0.2035 11.00000 0.05 0.16 Q42 1 0.6724 0.0557 0.2201 11.00000 0.05 0.16 Q43 1 0.6160 0.7545 0.3641 11.00000 0.05 0.16 Q44 1 0.8566 0.0182 0.5374 11.00000 0.05 0.15 Q45 1 0.7377 0.6555 0.3171 11.00000 0.05 0.15 Q46 1 0.6453 0.3162 0.2576 11.00000 0.05 0.15 Q47 1 0.8208 -0.0951 0.5013 11.00000 0.05 0.15 Q48 1 0.5794 0.7765 0.4257 11.00000 0.05 0.15 Q49 1 0.6593 0.0765 0.1655 11.00000 0.05 0.15 Q50 1 0.8023 -0.1151 0.2836 11.00000 0.05 0.15 Q51 1 0.7425 0.1516 0.3047 11.00000 0.05 0.15 Q52 1 0.8420 -0.0236 0.5564 11.00000 0.05 0.14 Q53 1 0.6599 0.0234 0.2147 11.00000 0.05 0.14 Q54 1 0.6748 0.4375 0.2362 11.00000 0.05 0.14 Q55 1 0.4435 0.4467 0.4183 11.00000 0.05 0.14 Q56 1 0.7453 0.2028 0.3176 11.00000 0.05 0.14 Q57 1 0.7364 0.3407 0.3391 11.00000 0.05 0.14 Q58 1 0.6577 -0.0602 0.1811 11.00000 0.05 0.14 Q59 1 0.3980 0.5407 0.3391 11.00000 0.05 0.14 Q60 1 0.5688 0.9189 0.4786 11.00000 0.05 0.14 Q61 1 0.6606 -0.0358 0.2239 11.00000 0.05 0.14 Q62 1 0.8598 -0.0750 0.5003 11.00000 0.05 0.14 Q63 1 0.6556 0.5323 0.1938 11.00000 0.05 0.14 Q64 1 0.7003 0.6286 0.3203 11.00000 0.05 0.14 Q65 1 0.6631 0.5202 0.1890 11.00000 0.05 0.13 Q66 1 0.5312 0.9979 0.6183 11.00000 0.05 0.13 Q67 1 0.6805 0.5879 0.2316 11.00000 0.05 0.13 Q68 1 0.7122 0.3705 0.3415 11.00000 0.05 0.13 Q69 1 0.6634 0.3431 0.2399 11.00000 0.05 0.13 Q70 1 0.5963 0.5977 0.3624 11.00000 0.05 0.13 Q71 1 0.6458 0.7043 0.3623 11.00000 0.05 0.13 Q72 1 0.7996 0.5118 0.4032 11.00000 0.05 0.13 Q73 1 0.5980 0.0728 0.1140 11.00000 0.05 0.13 ; _shelx_res_checksum 12474 _shelx_hkl_file ; 0 0 -2 5.62 0.27 0 0 -3 0.41 0.32 0 0 -4 61.31 1.64 0 0 -5 1.73 0.58 0 0 -6 2188.87 52.19 0 0 -7 0.01 0.79 0 0 -8 639.83 15.68 0 0 -8 651.00 15.51 0 0 -9 1.37 0.98 0 0 -9 0.76 0.59 0 0 -10 2421.76 57.63 0 0 -10 2406.21 57.40 0 0 -11 -0.21 1.11 0 0 11 -0.32 0.97 0 0 -11 0.09 0.64 0 0 12 312.55 7.37 0 0 -12 294.47 7.73 0 0 12 297.75 7.63 0 0 -12 295.55 7.39 0 0 -13 0.63 0.46 0 0 13 0.49 1.03 0 0 -13 -0.30 1.22 0 0 -13 -0.20 0.73 0 0 -14 277.78 6.95 0 0 -14 294.61 7.52 0 0 14 307.27 7.40 0 0 -14 292.37 7.08 0 0 -15 0.68 0.49 0 0 15 1.12 0.50 0 0 -15 0.11 1.33 0 0 15 -0.06 1.06 0 0 -15 0.72 0.78 0 0 16 395.79 9.56 0 0 -16 391.34 9.58 0 0 16 398.17 9.61 0 0 16 405.03 10.08 0 0 -16 401.26 9.74 0 0 17 0.06 0.43 0 0 -17 0.70 0.51 0 0 17 0.90 0.55 0 0 17 0.58 1.20 0 0 -17 0.54 0.87 0 0 18 1.99 0.54 0 0 -18 1.11 0.53 0 0 -18 1.92 0.91 0 0 19 -0.07 0.57 0 0 -19 0.95 0.56 0 0 -19 -0.12 0.98 0 0 -20 321.32 7.78 0 0 20 312.94 7.80 0 0 20 322.20 8.52 0 0 -20 318.90 8.03 0 0 -21 0.79 2.87 0 0 21 -0.58 1.45 0 0 21 0.46 0.55 0 0 -21 0.01 0.56 0 0 -22 1.48 3.00 0 0 22 0.74 1.45 0 0 -22 1.57 0.58 0 0 22 1.85 0.56 0 0 -23 0.27 3.25 0 0 23 0.36 1.58 0 0 23 0.31 0.57 0 0 -23 -0.01 0.60 0 0 -24 12.21 3.53 0 0 24 12.12 1.83 0 0 24 10.81 0.76 0 0 25 1.15 1.75 0 0 -25 0.29 3.53 0 0 25 -0.38 0.62 0 0 -26 76.41 2.28 0 0 26 73.83 2.14 0 0 -27 -1.64 3.54 0 0 -28 172.99 4.34 0 0 -28 170.32 7.16 0 0 28 155.26 4.21 0 0 -29 0.66 0.93 0 0 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186.79 5.18 0 2 -15 191.93 4.89 0 -2 -15 191.50 4.90 0 2 16 22.40 0.94 0 2 16 22.77 0.89 0 -2 -16 20.95 0.79 0 -2 16 22.35 0.83 0 2 -16 22.70 0.90 0 -2 16 23.41 1.51 0 2 16 22.46 1.44 0 -2 -16 20.92 1.13 0 2 -16 22.05 1.11 0 2 17 44.35 1.34 0 2 17 43.47 1.41 0 2 -17 44.42 1.36 0 -2 -17 42.84 1.27 0 -2 17 46.32 1.31 0 2 17 42.36 1.92 0 -2 17 40.04 1.97 0 -2 -17 43.30 1.60 0 2 -17 41.18 1.56 0 -2 -18 3.11 0.50 0 -2 18 3.45 0.54 0 2 -18 2.75 0.64 0 2 18 2.80 0.57 0 2 18 1.66 0.63 0 2 18 3.50 0.51 0 -2 -18 1.73 0.93 0 2 -18 2.92 0.89 0 -2 19 2.65 0.54 0 -2 -19 2.44 0.50 0 2 -19 2.83 0.64 0 2 19 2.65 0.63 0 2 19 3.65 0.51 0 2 -19 2.93 0.95 0 -2 -19 2.63 0.98 0 2 20 128.55 3.32 0 2 -20 125.91 3.45 0 2 -20 115.05 5.16 0 -2 20 125.09 4.12 0 2 20 133.05 4.13 0 -2 -20 117.53 5.19 0 2 -20 132.85 3.40 0 -2 20 134.19 3.35 0 2 20 134.28 3.41 0 2 -21 104.28 2.87 0 2 21 102.17 2.72 0 2 21 112.52 3.63 0 2 -21 101.78 4.83 0 -2 21 111.96 3.71 0 -2 -21 99.98 4.93 0 -2 21 102.19 2.75 0 2 -21 106.69 2.82 0 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174.23 4.38 0 4 7 180.95 4.35 0 4 -7 179.68 4.33 0 -4 7 179.52 4.45 0 4 7 186.27 4.59 0 -4 -7 175.66 4.67 0 -4 7 180.80 4.63 0 4 7 175.77 4.43 0 4 -7 167.46 4.36 0 -4 -7 167.80 4.32 0 4 8 1304.06 30.79 0 4 -8 1283.93 30.77 0 4 -8 1281.60 30.76 0 4 8 1287.24 30.83 0 4 -8 1311.33 30.78 0 4 8 1274.06 30.90 0 -4 8 1293.43 31.02 0 -4 8 1278.95 30.91 0 4 8 1296.33 30.99 0 4 -8 1289.97 30.78 0 -4 -8 1293.27 30.78 0 -4 -8 1284.64 30.79 0 4 -9 1029.62 24.66 0 4 9 1045.75 24.69 0 4 9 1034.45 24.73 0 4 -9 1017.12 24.66 0 4 -9 1038.82 24.67 0 4 9 1035.02 24.82 0 -4 9 1016.50 24.84 0 4 9 1042.37 24.92 0 4 -9 1034.89 24.69 0 -4 -9 1041.28 24.68 0 -4 -9 1026.47 24.70 0 4 -10 47.94 1.38 0 4 -10 45.14 1.36 0 4 10 48.18 1.40 0 4 10 44.94 1.47 0 4 -10 46.15 1.38 0 4 10 49.33 1.89 0 4 10 51.59 1.65 0 -4 10 51.17 1.68 0 4 -10 51.34 1.43 0 -4 -10 46.62 1.43 0 -4 -10 48.71 1.46 0 4 -11 4.48 0.62 0 4 -11 3.25 0.55 0 4 11 5.59 0.70 0 4 11 3.08 0.58 0 4 -11 2.96 0.61 0 4 11 2.83 1.23 0 -4 11 3.33 0.96 0 4 11 2.80 0.88 0 4 -11 2.43 0.68 0 -4 -11 3.58 0.71 0 -4 -11 3.48 0.69 0 4 12 247.52 6.29 0 4 -12 248.42 6.22 0 4 12 254.49 6.24 0 4 -12 258.58 6.24 0 4 -12 245.57 6.22 0 4 12 252.65 6.48 0 -4 12 257.71 6.52 0 4 12 254.03 6.56 0 -4 -12 257.79 6.29 0 4 -12 260.13 6.28 0 -4 -12 256.96 6.28 0 4 -13 282.49 6.83 0 4 13 280.35 6.88 0 4 -13 282.29 6.83 0 4 13 278.71 6.83 0 4 -13 282.95 6.83 0 4 13 272.41 7.10 0 4 13 269.27 7.14 0 -4 13 263.89 7.13 0 4 -13 273.95 6.87 0 -4 -13 276.37 6.88 0 -4 -13 277.69 6.89 0 4 -14 91.37 2.47 0 4 14 90.73 2.45 0 4 -14 92.38 2.47 0 4 14 94.10 2.52 0 4 -14 94.17 2.45 0 4 14 89.96 2.80 0 -4 14 89.61 2.85 0 4 14 86.97 2.86 0 -4 -14 92.02 2.55 0 -4 -14 89.16 2.55 0 4 -14 90.40 2.53 0 4 -15 45.45 1.45 0 4 -15 45.34 1.45 0 4 15 48.28 1.50 0 4 15 44.28 1.40 0 4 -15 46.10 1.42 0 4 15 42.80 1.89 0 -4 15 45.44 1.93 0 4 15 43.41 1.83 0 -4 -15 46.16 1.59 0 4 -15 43.22 1.54 0 -4 -15 44.60 1.57 0 4 -16 283.08 6.96 0 4 16 274.34 6.92 0 4 16 288.28 6.99 0 4 -16 281.33 6.96 0 4 -16 278.66 6.94 0 -4 16 280.47 7.41 0 4 16 280.36 7.35 0 4 16 277.73 7.28 0 -4 -16 287.06 7.03 0 -4 -16 277.65 7.04 0 4 17 19.56 1.00 0 4 -17 20.20 1.02 0 4 17 19.63 0.93 0 4 -17 20.94 1.05 0 4 -17 20.99 0.99 0 4 17 21.89 1.50 0 -4 -17 22.07 1.16 0 4 -18 45.27 1.52 0 4 18 43.36 1.43 0 4 -18 45.22 1.50 0 4 18 46.74 1.52 0 4 -18 43.98 1.48 0 4 18 43.63 1.94 0 -4 -18 44.45 3.26 0 4 -18 42.50 3.08 0 -4 -18 46.26 1.60 0 4 -19 280.50 7.03 0 4 -19 286.24 7.04 0 4 19 275.10 6.98 0 4 19 280.56 7.03 0 -4 -19 270.14 8.70 0 4 19 282.83 7.37 0 -4 19 296.08 7.71 0 4 -19 253.71 8.49 0 4 19 293.65 7.64 0 4 -19 284.13 7.01 0 4 20 135.52 3.43 0 4 -20 127.92 3.42 0 4 -20 124.75 3.45 0 4 -20 110.66 5.05 0 4 20 124.22 3.77 0 -4 20 126.10 4.13 0 -4 -20 119.58 5.25 0 4 20 122.19 4.03 0 4 -20 130.94 3.40 0 4 21 7.26 0.66 0 4 -21 7.28 0.84 0 4 -21 6.98 0.92 0 4 21 8.37 0.82 0 4 21 7.56 1.46 0 4 21 5.99 1.28 0 4 -21 6.58 2.76 0 -4 21 8.97 1.59 0 -4 -21 9.21 3.02 0 4 -21 7.39 0.84 0 4 21 8.12 0.79 0 4 22 76.52 2.19 0 4 -22 83.32 2.38 0 4 -22 78.63 2.33 0 4 -22 76.31 4.32 0 4 22 79.68 2.70 0 4 22 89.05 3.17 0 -4 -22 77.09 4.50 0 4 -22 77.06 2.31 0 4 22 78.33 2.28 0 4 -23 33.62 1.43 0 4 -23 35.67 1.39 0 4 23 33.79 1.18 0 4 23 33.34 1.73 0 -4 -23 30.02 3.60 0 4 -23 32.40 3.61 0 4 -23 33.85 1.34 0 4 23 34.36 1.31 0 4 24 27.90 1.08 0 4 -24 29.72 1.36 0 4 -24 30.28 1.29 0 -4 -24 33.66 3.69 0 4 -24 28.93 3.51 0 4 24 29.65 1.22 0 4 -24 29.70 1.26 0 4 -25 41.52 1.51 0 4 -25 40.16 1.55 0 -4 -25 41.05 3.91 0 4 -25 39.43 3.80 0 4 25 34.47 1.71 0 4 -25 40.25 1.47 0 4 25 38.31 1.40 0 -4 -26 26.48 3.60 0 4 -26 25.12 3.50 0 4 -27 -0.07 0.94 0 4 -27 1.27 0.82 0 -4 -27 1.18 3.04 0 4 -27 -1.52 2.85 0 4 27 0.02 0.71 0 4 -27 0.95 0.78 0 4 -28 27.22 1.22 0 4 -28 27.16 1.31 0 4 -28 25.90 3.39 0 -4 -28 24.66 3.37 0 4 -28 20.97 1.13 0 4 28 24.14 1.10 0 4 -29 14.99 1.02 0 4 29 14.88 0.90 0 4 -29 11.68 3.00 0 -4 -29 9.92 2.98 0 4 -30 4.66 0.84 0 4 30 4.85 0.70 0 -4 -30 4.40 2.60 0 4 -30 5.85 2.67 0 4 30 3.77 0.93 0 4 31 0.33 0.61 0 4 -31 0.79 0.76 0 4 31 0.43 0.84 0 4 32 9.65 0.69 0 4 -32 9.44 0.84 0 -4 -32 7.45 0.76 0 4 32 7.99 0.85 0 4 33 5.18 0.58 0 -4 -33 3.60 0.64 0 4 34 1.51 0.47 0 -4 -34 1.73 0.60 0 -4 -34 1.17 0.56 0 4 35 0.78 0.39 0 -4 -35 0.93 0.51 0 -6 0 1267.41 29.74 0 6 0 1240.89 29.45 0 6 0 1213.76 29.46 0 6 1 137.95 3.53 0 -6 -1 134.05 3.94 0 -6 -1 139.54 3.66 0 6 1 140.31 3.50 0 6 -1 141.48 3.50 0 6 1 143.65 3.52 0 6 -1 138.07 3.51 0 6 2 1934.83 46.29 0 -6 -2 1947.98 46.43 0 -6 -2 1957.18 46.71 0 6 2 1952.12 46.28 0 6 -2 1885.60 46.28 0 6 2 1939.32 46.27 0 6 -2 1984.53 46.26 0 6 3 4.30 0.52 0 6 3 4.35 0.63 0 -6 -3 4.77 0.91 0 6 -3 5.33 0.61 0 -6 -3 5.29 1.65 0 6 -3 5.51 0.56 0 6 3 5.81 0.59 0 6 -3 5.24 0.60 0 6 4 26.88 0.97 0 6 4 25.51 0.89 0 6 -4 28.14 0.91 0 6 -4 27.23 0.97 0 -6 -4 26.09 1.26 0 -6 -4 25.29 2.16 0 6 4 23.76 0.93 0 6 -4 26.20 0.91 0 6 5 199.72 4.97 0 6 5 201.93 4.94 0 6 -5 199.03 4.93 0 6 -5 202.75 4.99 0 -6 -5 204.57 5.25 0 6 -5 198.97 4.96 0 6 5 199.18 4.96 0 6 6 45.26 1.36 0 6 6 43.21 1.30 0 6 6 39.77 1.36 0 6 -6 40.60 1.29 0 6 6 48.32 1.64 0 -6 -6 46.43 1.78 0 -6 6 43.97 1.96 0 -6 -6 46.67 1.64 0 6 -6 49.06 1.62 0 6 -6 46.81 1.39 0 6 6 44.24 1.34 0 6 7 19.77 0.88 0 6 7 18.85 0.81 0 6 7 18.50 0.90 0 6 -7 19.04 0.81 0 6 -7 18.13 0.91 0 6 7 20.12 1.24 0 -6 -7 19.61 1.40 0 6 -7 19.34 1.39 0 -6 7 20.00 1.43 0 -6 -7 20.98 1.54 0 -6 -7 19.44 0.80 0 6 7 19.13 0.86 0 6 8 115.30 3.02 0 6 8 113.42 2.96 0 6 8 114.01 3.00 0 6 -8 115.43 2.96 0 6 -8 112.20 3.04 0 -6 -8 119.28 3.65 0 -6 -8 116.49 3.46 0 6 -8 119.65 3.55 0 -6 8 118.30 3.39 0 6 8 116.44 3.27 0 6 8 112.90 3.00 0 -6 -8 115.78 2.95 0 6 9 10.38 0.79 0 6 9 9.46 0.70 0 6 -9 10.41 0.71 0 -6 9 9.84 1.16 0 6 -9 11.12 1.60 0 -6 -9 12.47 1.85 0 6 9 11.54 0.80 0 -6 -9 9.77 0.73 0 6 9 9.92 1.20 0 6 10 3.54 0.64 0 6 10 4.24 0.70 0 6 -10 4.51 0.67 0 -6 -10 2.55 1.93 0 6 -10 3.77 1.61 0 -6 10 3.05 1.04 0 6 10 2.76 1.19 0 -6 -10 3.35 0.69 0 6 -11 248.79 6.21 0 6 11 247.02 6.29 0 6 11 253.49 6.24 0 6 -11 249.33 6.23 0 6 11 263.40 6.58 0 -6 -11 258.58 7.23 0 6 11 251.08 6.39 0 6 -11 262.99 7.12 0 -6 -11 254.99 6.25 0 6 12 237.04 6.02 0 6 12 240.61 5.96 0 6 -12 241.38 5.94 0 6 -12 244.04 5.97 0 6 -12 252.62 6.97 0 -6 -12 236.64 7.05 0 6 12 241.05 6.31 0 6 12 233.41 6.15 0 -6 -12 238.86 5.99 0 6 -13 3.58 0.67 0 6 13 4.23 0.67 0 6 13 4.38 0.76 0 6 -13 3.66 0.72 0 6 -13 6.14 2.00 0 6 13 5.23 0.91 0 6 13 4.32 1.24 0 -6 -13 2.85 2.19 0 -6 -13 3.65 0.81 0 6 14 76.36 2.23 0 6 -14 76.57 2.15 0 6 14 77.28 2.16 0 6 -14 73.10 2.17 0 6 14 77.76 2.47 0 6 -14 82.42 3.53 0 6 14 79.03 2.62 0 -6 -14 75.57 3.67 0 -6 -14 76.06 2.26 0 6 -15 44.23 1.47 0 6 15 41.72 1.42 0 6 15 42.42 1.50 0 6 -15 43.03 1.45 0 -6 -15 47.33 3.13 0 6 15 43.32 1.91 0 6 15 43.99 1.79 0 6 -15 48.85 2.99 0 -6 -15 44.43 1.58 0 6 -16 2.08 0.81 0 6 16 2.16 0.73 0 6 16 2.05 0.78 0 6 -16 1.46 0.78 0 6 16 0.93 1.20 0 -6 -16 1.76 0.96 0 6 -17 104.70 2.86 0 6 17 102.21 2.87 0 6 17 100.90 2.80 0 6 -17 104.60 2.85 0 6 17 100.65 3.21 0 6 -17 101.78 4.28 0 -6 -17 96.09 4.30 0 -6 -17 101.75 2.94 0 6 -18 134.36 3.57 0 6 18 129.70 3.51 0 6 18 131.59 3.56 0 6 -18 134.73 3.55 0 6 18 134.05 3.91 0 -6 -18 129.18 5.12 0 6 -18 134.46 5.09 0 -6 -18 128.90 3.62 0 6 19 21.68 1.03 0 6 -19 23.01 1.18 0 6 19 21.51 1.11 0 6 -19 22.14 1.13 0 6 19 18.73 1.52 0 -6 -19 15.94 2.77 0 6 -19 20.73 2.70 0 -6 -19 20.23 1.25 0 6 -20 109.24 3.01 0 6 20 110.42 2.98 0 6 -20 109.49 2.99 0 6 20 99.40 3.29 0 -6 -20 97.98 4.65 0 6 -20 98.60 4.56 0 -6 -20 104.82 3.06 0 6 -21 16.12 1.06 0 6 21 14.49 0.96 0 6 21 14.53 1.39 0 6 -21 11.17 2.64 0 -6 -21 19.11 2.92 0 6 21 14.97 0.95 0 6 -21 15.76 1.04 0 6 -22 3.95 0.90 0 6 22 4.32 0.79 0 6 -22 3.53 2.54 0 -6 -22 2.48 2.73 0 6 -22 2.84 0.86 0 6 22 3.22 0.77 0 6 23 43.31 1.54 0 6 -23 46.47 1.65 0 6 23 42.18 1.45 0 6 -23 43.45 1.61 0 6 23 44.31 1.54 0 6 -23 44.63 3.46 0 6 23 42.22 1.84 0 -6 -23 43.93 3.58 0 6 24 20.14 1.35 0 -6 -24 19.81 3.15 0 6 -24 18.21 2.98 0 6 25 25.06 1.43 0 -6 -25 30.39 3.33 0 6 -25 29.92 3.11 0 6 25 27.64 1.49 0 6 26 81.07 2.34 0 6 26 87.63 2.46 0 6 -26 84.45 2.50 0 6 26 73.12 2.60 0 6 -26 79.74 4.28 0 -6 -26 78.92 4.36 0 6 26 77.30 2.67 0 6 27 0.24 0.78 0 6 -27 2.16 2.46 0 -6 -27 1.68 2.45 0 6 27 0.69 1.05 0 6 28 10.67 0.88 0 -6 -28 10.72 2.55 0 6 -28 12.36 2.51 0 6 28 9.31 1.15 0 6 29 8.79 0.82 0 6 29 7.31 1.05 0 6 30 -0.46 0.64 0 6 30 -0.45 0.89 0 6 31 1.11 0.60 0 6 31 2.20 0.82 0 6 32 -0.31 0.54 0 -6 -32 0.13 0.59 0 6 32 0.41 0.71 0 6 33 1.41 0.49 0 -6 -33 0.94 0.52 0 6 34 1.29 0.43 0 8 0 1117.89 27.26 0 8 0 1119.50 27.16 0 -8 0 1180.03 27.48 0 8 0 1157.40 27.29 0 8 0 1155.25 27.25 0 8 1 41.62 1.42 0 8 -1 41.94 1.38 0 8 -1 39.93 1.16 0 8 1 42.01 1.39 0 8 1 41.39 1.21 0 8 -1 43.96 1.42 0 -8 1 44.89 1.59 0 -8 -1 42.87 1.66 0 8 -1 42.64 1.35 0 8 1 41.83 1.36 0 8 1 44.61 1.41 0 8 -1 43.16 1.40 0 8 2 140.39 3.77 0 8 -2 146.43 3.75 0 8 2 147.95 3.67 0 -8 -2 158.71 4.39 0 -8 -2 148.99 4.05 0 8 -2 147.27 3.81 0 8 2 149.42 3.80 0 8 -2 146.90 3.79 0 8 -2 145.92 3.75 0 8 -3 175.01 4.61 0 8 3 182.57 4.65 0 8 3 181.13 4.56 0 -8 -3 192.87 5.35 0 -8 -3 194.98 4.97 0 8 -3 190.20 4.70 0 8 -3 184.72 4.62 0 8 3 188.81 4.68 0 8 -4 124.34 3.24 0 8 4 125.64 3.21 0 8 4 126.93 3.30 0 -8 -4 123.34 3.63 0 8 -4 127.90 3.34 0 -8 -4 126.66 4.13 0 8 4 122.51 3.30 0 8 -4 126.94 3.25 0 8 5 614.41 14.83 0 8 5 618.76 14.77 0 8 -5 593.36 14.77 0 -8 -5 618.77 15.19 0 8 -5 623.75 14.88 0 -8 -5 623.43 15.72 0 8 -5 610.27 14.79 0 8 5 624.59 14.86 0 8 -6 646.24 15.93 0 8 6 669.86 15.95 0 8 6 679.11 16.00 0 8 6 658.24 16.01 0 -8 6 628.23 16.60 0 -8 -6 662.71 17.01 0 -8 -6 663.28 16.39 0 8 -6 665.03 16.06 0 8 -6 664.24 15.96 0 8 6 671.17 16.03 0 8 7 14.72 0.94 0 8 7 16.18 0.92 0 8 7 15.27 0.82 0 8 -7 14.71 0.79 0 -8 -7 15.78 2.49 0 8 -7 16.00 1.02 0 -8 -7 16.68 1.42 0 -8 7 15.97 1.56 0 8 7 14.26 0.97 0 8 -7 16.29 0.87 0 -8 -7 15.55 0.85 0 8 8 42.74 1.52 0 8 -8 45.07 1.38 0 8 8 46.77 1.52 0 8 8 46.01 1.42 0 8 -8 43.21 1.60 0 -8 -8 40.97 3.27 0 8 -8 45.38 1.45 0 8 8 44.34 1.55 0 -8 -8 47.15 1.45 0 8 -9 317.76 7.86 0 8 9 328.36 7.91 0 8 9 321.70 7.97 0 8 9 320.98 8.01 0 8 -9 317.55 7.91 0 -8 -9 325.26 7.92 0 8 -10 16.64 0.82 0 8 10 19.55 0.92 0 8 10 17.31 0.99 0 -8 -10 18.78 0.95 0 8 10 17.74 1.09 0 8 11 282.82 6.88 0 8 11 277.44 6.81 0 8 -11 268.14 6.75 0 8 -11 276.97 6.82 0 -8 -11 274.73 6.83 0 8 11 274.02 6.94 0 8 -12 1.64 0.76 0 8 12 1.42 0.76 0 8 12 1.86 0.71 0 8 -12 1.80 0.59 0 8 12 1.23 0.91 0 -8 -12 2.07 0.83 0 8 -13 20.15 1.03 0 8 13 19.05 0.99 0 8 13 20.00 1.06 0 8 -13 18.05 0.87 0 -8 -13 17.40 1.10 0 8 13 18.01 1.21 0 8 -14 14.24 0.99 0 8 14 15.19 0.92 0 8 -14 14.60 0.81 0 8 14 14.47 0.99 0 -8 -14 13.96 1.06 0 8 14 16.14 1.19 0 8 -15 5.45 0.88 0 8 15 6.01 0.83 0 8 15 5.58 0.88 0 8 15 5.46 1.08 0 -8 -15 6.63 1.01 0 8 -16 9.57 0.98 0 8 16 9.01 0.95 0 8 16 8.81 0.89 0 8 16 10.51 1.21 0 -8 -16 7.60 1.12 0 8 -17 143.85 3.77 0 8 17 144.48 3.79 0 8 17 139.36 3.73 0 -8 -17 138.71 3.87 0 8 17 129.38 3.94 0 8 -18 22.62 1.22 0 8 18 23.20 1.16 0 -8 -18 22.16 1.39 0 8 -19 18.56 1.12 0 8 19 17.27 1.01 0 8 19 19.16 1.07 0 -8 -19 17.72 1.28 0 8 20 5.76 0.77 0 8 20 3.22 0.78 0 -8 -20 4.50 1.03 0 8 20 3.24 1.08 0 8 21 8.77 1.20 0 8 22 43.51 1.88 0 8 23 36.46 1.42 0 8 23 37.40 1.35 0 8 23 35.37 1.43 0 8 23 33.15 1.72 0 8 24 1.00 0.71 0 8 24 0.96 0.77 0 8 24 -0.70 1.15 0 8 25 32.46 1.25 0 8 25 34.92 1.34 0 -8 -25 29.83 4.31 0 8 25 29.46 1.63 0 8 26 11.17 0.80 0 8 26 11.01 0.91 0 8 26 10.08 1.21 0 8 27 6.42 0.69 0 8 27 7.75 0.82 0 -8 -27 7.31 3.42 0 8 27 6.31 1.09 0 8 -27 6.97 0.72 0 8 28 3.24 0.72 0 8 28 2.29 0.58 0 8 -28 2.20 0.59 0 8 28 2.85 0.98 0 8 29 27.86 1.02 0 8 29 28.45 1.38 0 8 30 6.51 0.65 0 8 30 4.15 0.86 0 8 31 -0.32 0.54 0 8 31 0.58 0.71 0 8 32 13.17 0.67 0 8 33 1.56 0.44 0 10 0 702.41 17.21 0 10 0 709.82 17.29 0 10 0 722.20 17.28 0 10 1 86.05 2.52 0 10 -1 85.54 2.50 0 10 1 88.17 2.58 0 10 -1 87.35 2.58 0 10 -1 88.01 2.50 0 10 1 87.48 2.56 0 10 -2 219.41 5.47 0 10 -2 212.60 5.44 0 10 2 216.43 5.48 0 10 2 206.64 5.30 0 10 -2 219.71 5.56 0 10 2 220.97 5.55 0 10 2 215.06 5.52 0 10 -2 215.15 5.46 0 10 3 565.39 13.92 0 10 -3 559.53 14.02 0 10 3 572.08 14.06 0 10 3 564.91 14.03 0 10 -3 598.73 14.15 0 10 3 602.73 14.14 0 10 3 592.93 14.12 0 10 -3 586.76 14.04 0 10 4 47.99 1.46 0 10 -4 50.17 1.61 0 10 4 47.75 1.69 0 10 4 51.90 1.62 0 10 -4 44.56 1.76 0 10 -4 48.91 1.64 0 10 4 46.38 1.71 0 10 5 62.17 1.96 0 10 5 58.08 1.75 0 10 -5 58.18 1.85 0 10 5 60.48 1.89 0 10 -5 63.20 2.05 0 10 5 63.29 2.00 0 10 -5 61.89 1.90 0 10 -6 76.32 2.21 0 10 6 76.88 2.16 0 10 6 77.75 2.27 0 10 6 79.41 2.34 0 -10 -6 74.81 3.30 0 10 -6 78.06 2.43 0 10 -6 73.55 2.25 0 10 6 78.05 2.38 0 10 7 18.44 1.04 0 10 7 18.85 0.92 0 10 7 17.01 1.14 0 10 -7 18.97 0.98 0 -10 -7 23.13 2.32 0 10 -7 19.24 1.26 0 10 7 18.63 1.16 0 10 -7 17.93 1.05 0 -10 -7 19.68 1.01 0 10 8 2.34 0.68 0 10 8 2.29 0.78 0 10 -8 1.10 1.05 0 -10 -8 -1.04 2.20 0 10 8 1.69 0.93 0 10 -8 1.29 0.81 0 -10 -8 2.38 0.77 0 10 9 48.44 1.68 0 10 9 47.54 1.58 0 -10 -9 47.70 3.32 0 10 -9 48.74 1.68 0 10 9 51.75 1.84 0 -10 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0.86 11 -9 8 0.47 1.95 11 9 8 2.18 1.40 -11 -9 -8 3.16 0.83 11 9 8 4.08 0.90 11 9 9 2.03 0.68 11 9 9 2.48 0.55 -11 9 -9 2.87 0.85 11 9 9 1.96 0.52 -11 9 -9 2.57 0.88 11 -9 9 2.30 1.95 11 9 9 2.10 0.89 11 9 9 3.40 1.48 -11 -9 -9 2.28 0.87 11 9 10 5.29 0.77 -11 9 -10 4.54 0.89 11 9 10 4.63 0.59 11 -9 10 6.08 2.01 11 9 10 5.66 1.00 11 9 11 256.69 6.39 -11 9 -11 253.95 6.45 11 -9 11 270.45 7.84 11 9 11 248.68 6.29 11 9 12 15.56 0.84 11 9 12 15.61 1.00 -11 9 -12 15.64 1.15 11 9 13 10.78 0.77 11 9 13 12.45 0.94 -11 9 -13 12.79 1.10 11 9 13 12.77 1.08 11 9 13 12.51 1.75 -11 9 -14 82.28 2.49 11 9 14 81.77 2.37 11 9 14 78.44 2.25 11 9 14 82.26 2.51 11 9 15 293.44 8.23 11 9 15 312.65 7.81 11 9 16 0.54 0.95 11 9 16 -0.94 1.56 -11 9 -17 110.00 3.11 11 9 17 109.02 3.01 11 9 17 107.47 2.91 11 9 17 96.40 3.54 11 9 17 100.36 3.07 11 9 18 2.52 0.71 11 9 18 2.56 0.83 -11 9 -18 2.85 0.98 11 9 18 2.00 0.92 11 9 18 2.98 1.44 11 9 19 0.02 0.68 11 9 19 -0.58 0.80 -11 9 -19 0.42 0.92 11 9 19 -0.76 0.91 11 9 19 -0.91 1.36 11 9 20 11.49 0.85 -11 9 -20 12.97 1.06 11 9 20 11.05 0.95 11 9 20 8.81 1.01 11 9 20 10.01 1.45 11 9 21 29.31 1.17 11 9 21 28.76 1.25 -11 9 -21 29.80 1.31 11 9 21 25.15 1.25 11 9 22 0.46 0.67 11 9 22 1.40 0.75 -11 9 -22 0.54 0.80 11 9 23 1.90 0.66 11 9 23 0.15 0.71 -11 9 -23 1.07 0.73 11 9 24 19.66 0.92 -11 9 -24 18.94 0.96 11 9 25 5.11 0.65 -11 9 -25 5.04 0.78 11 9 26 0.68 0.55 -11 9 -26 0.31 0.66 11 9 27 1.12 0.50 -11 9 -27 0.93 0.59 -11 9 -28 1.88 0.54 -11 11 29 7.03 0.54 -11 11 28 3.54 0.54 -11 11 28 1.25 0.81 -11 11 27 2.65 0.58 -11 11 27 1.32 0.58 -11 11 27 1.39 0.46 -11 11 27 0.24 0.86 -11 11 26 0.93 0.60 -11 11 26 1.36 0.63 -11 11 26 1.75 0.94 -11 11 25 6.68 0.71 -11 11 25 5.90 0.75 -11 11 25 4.86 1.06 -11 11 24 13.59 0.90 -11 11 24 9.12 1.19 -11 11 23 5.67 0.85 -11 11 23 6.94 0.84 -11 11 23 5.49 1.17 -11 11 22 4.88 0.89 -11 11 22 6.18 0.88 -11 11 22 5.48 1.22 11 -11 -22 5.92 1.06 -11 11 21 3.96 0.87 -11 11 21 3.01 0.87 11 -11 -21 2.55 1.05 -11 11 21 1.96 1.25 -11 11 20 4.69 0.91 -11 11 20 6.27 0.95 -11 11 20 4.69 1.32 11 -11 -20 3.90 1.12 -11 11 19 17.27 1.14 -11 11 19 17.15 1.15 11 -11 -19 17.97 1.33 -11 11 18 1.17 0.92 -11 11 18 1.71 0.89 -11 11 18 1.94 1.27 11 -11 -18 1.62 1.14 -11 11 17 30.47 1.38 -11 11 17 29.75 1.39 11 -11 -17 27.45 1.52 -11 11 16 0.23 0.92 -11 11 16 0.38 0.91 -11 11 16 1.06 1.19 11 -11 -16 1.13 1.07 -11 11 15 31.65 1.69 -11 11 14 70.30 2.49 11 -11 -13 3.95 1.91 -11 11 13 4.59 1.15 -11 11 12 96.93 2.84 -11 11 12 105.31 2.92 -11 11 12 100.41 2.94 11 -11 -12 105.76 3.99 11 -11 -12 97.18 2.90 -11 11 12 96.91 3.05 -11 11 11 14.51 1.05 -11 11 11 16.25 1.11 -11 11 11 13.37 1.12 11 -11 -11 15.58 2.05 -11 11 11 16.40 1.26 11 -11 -11 13.15 1.12 -11 11 10 31.55 1.35 -11 11 10 34.02 1.42 -11 11 10 32.61 1.44 11 -11 -10 30.61 2.36 -11 11 10 27.40 1.48 11 -11 -10 30.74 1.39 -11 11 9 64.42 2.10 -11 11 9 62.99 2.04 11 -11 -9 65.86 3.06 11 -11 -9 64.47 2.05 -11 11 8 58.08 1.90 -11 11 8 61.58 1.96 11 -11 -8 55.13 1.88 -11 11 7 2.58 0.89 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5 64.62 1.96 11 -11 5 65.85 3.93 -11 11 -5 64.08 2.11 -11 -11 -5 68.28 2.09 11 11 6 27.89 1.16 -11 11 -6 29.68 1.43 11 -11 6 28.71 2.96 -11 11 -6 29.04 1.45 -11 11 -6 29.26 1.35 11 11 7 17.97 0.99 -11 11 -7 19.53 1.27 11 -11 7 17.20 2.59 -11 11 -7 20.75 1.27 -11 11 -7 20.59 1.21 11 11 8 334.99 8.53 -11 11 -8 340.04 8.67 11 -11 8 353.29 10.18 -11 11 -8 363.70 8.79 11 11 9 18.03 1.30 11 11 10 17.18 1.30 11 11 11 127.65 3.70 11 11 12 17.55 1.04 -11 11 -12 18.14 1.30 11 11 12 15.09 1.29 -11 11 -12 15.67 1.26 -11 11 -13 11.52 1.19 11 11 13 9.93 0.92 11 11 13 7.68 1.17 -11 11 -13 7.35 1.17 11 11 14 81.34 2.42 -11 11 -14 84.60 2.61 11 11 14 79.67 2.63 -11 11 -14 80.69 2.62 11 11 15 11.60 0.77 11 11 15 12.37 0.95 -11 11 -15 11.68 1.20 11 11 15 11.19 1.20 -11 11 -15 11.78 1.27 11 11 16 10.30 0.74 11 11 16 10.42 0.94 -11 11 -16 12.04 1.14 11 11 16 10.45 1.16 -11 11 -16 10.56 1.21 11 11 17 1.72 0.63 11 11 17 2.10 0.83 -11 11 -17 0.73 0.95 11 11 17 1.27 1.03 -11 11 -17 1.44 1.09 11 11 18 108.23 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1.40 11 -13 -6 17.17 2.04 11 -13 -6 14.43 1.10 -11 13 5 12.24 1.14 -11 13 5 10.53 1.32 11 -13 -5 14.82 2.00 11 -13 -5 12.89 1.04 -11 13 4 196.96 5.02 -11 13 4 176.96 5.16 11 -13 -4 181.50 5.86 11 -13 -4 190.28 4.93 -11 13 3 6.57 1.11 -11 13 3 5.79 1.22 11 -13 -3 8.88 1.79 11 -13 -3 6.71 0.96 -11 13 2 14.09 1.20 11 -13 -2 12.83 1.81 -11 13 2 11.43 1.30 -11 13 1 16.95 1.26 11 -13 -1 12.33 1.80 11 -13 -1 17.81 3.50 -11 13 1 17.30 1.35 -11 -13 1 15.53 1.11 -11 13 0 0.05 1.06 11 -13 0 1.10 1.53 -11 13 0 0.41 1.11 11 -13 0 0.15 3.04 -11 -13 0 1.76 0.93 -11 13 -1 118.90 3.38 -11 13 -1 116.79 3.45 -11 13 -1 109.66 3.46 -11 -13 -1 122.11 3.31 -11 13 -2 0.85 1.17 -11 13 -2 2.26 1.12 -11 13 -2 1.55 1.12 11 -13 2 4.70 2.77 -11 -13 -2 3.65 0.98 -11 13 -3 108.67 3.13 -11 13 -3 109.04 3.18 -11 13 -3 108.46 3.03 11 13 4 12.14 0.83 -11 13 -4 13.35 1.29 -11 13 -4 12.91 1.31 -11 13 -4 14.79 1.19 11 13 5 6.86 0.76 -11 13 -5 7.60 1.20 -11 13 -5 6.11 1.24 -11 13 -5 7.18 1.13 11 13 6 97.34 2.79 -11 13 -6 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1.39 0.86 11 -15 -16 2.03 0.86 -11 15 15 3.53 0.74 -11 15 15 2.80 0.98 11 -15 -15 3.53 0.93 -11 15 14 25.06 1.11 11 -15 -14 25.60 1.28 -11 15 13 3.18 0.79 -11 15 13 0.20 1.11 11 -15 -13 0.96 0.94 -11 15 12 57.41 1.83 11 -15 -12 56.73 1.92 -11 15 11 19.27 1.08 -11 15 11 16.58 1.45 11 -15 -11 19.64 1.20 -11 15 10 17.26 1.04 -11 15 10 14.04 1.43 11 -15 -10 17.31 1.14 -11 15 9 19.06 1.08 11 -15 -9 17.50 1.13 -11 15 8 1.26 0.83 -11 15 8 1.39 1.19 11 -15 -8 0.58 0.89 -11 15 7 -0.70 0.81 -11 15 7 0.45 1.17 11 -15 -7 0.77 0.90 -11 -15 7 1.13 0.82 -11 15 6 17.63 1.10 -11 15 6 16.47 1.41 -11 -15 6 15.86 1.07 11 -15 -6 16.73 1.12 -11 15 5 1.24 1.00 -11 15 5 2.99 0.88 -11 15 5 1.68 1.20 11 -15 -5 1.32 0.91 -11 -15 5 1.95 0.88 -11 15 4 100.00 2.95 -11 15 4 100.49 2.91 -11 15 4 92.82 3.12 -11 -15 4 103.40 2.87 11 -15 -4 99.73 2.86 -11 15 3 1.24 1.05 -11 15 3 1.13 0.88 -11 15 3 -0.10 1.25 -11 -15 3 0.39 0.91 11 -15 -3 -0.31 0.95 -11 15 2 141.48 3.97 -11 15 2 150.75 4.04 -11 15 2 139.42 4.19 -11 -15 2 150.47 3.95 11 -15 -2 146.71 3.94 -11 15 1 6.91 1.13 -11 15 1 7.65 0.98 -11 15 1 7.49 1.32 11 -15 -1 9.35 1.01 -11 15 0 30.40 1.48 -11 15 0 27.28 1.31 -11 15 0 26.96 1.65 11 -15 0 31.04 1.34 -11 15 -1 5.83 1.10 -11 15 -1 5.25 0.88 -11 15 -1 5.96 1.28 11 -15 1 6.03 0.95 -11 15 -2 16.12 1.07 -11 15 -2 17.05 1.27 11 -15 2 19.74 1.14 -11 15 -3 98.04 3.02 11 -15 3 108.22 2.95 -11 15 -4 5.91 1.08 -11 15 -5 1.04 1.02 -11 15 -6 1.63 1.02 -11 15 -7 0.26 1.03 11 15 8 63.05 1.87 -11 15 -8 71.53 2.20 11 15 9 34.59 1.23 -11 15 -9 42.07 1.57 11 15 10 6.53 0.65 -11 15 -10 6.95 0.99 11 15 11 5.70 0.63 -11 15 -11 7.37 0.95 -11 15 -12 5.19 0.86 11 15 12 4.08 0.60 11 15 13 24.98 0.96 -11 15 -13 24.83 1.11 11 15 14 9.52 0.64 -11 15 -14 9.78 0.76 11 -17 -9 -0.17 0.74 11 -17 -8 4.29 0.76 11 -17 -7 0.44 0.73 11 -17 -6 22.83 1.06 11 -17 -5 1.60 0.75 11 -17 -4 11.82 0.86 11 -17 -3 6.58 0.79 11 -17 -2 47.20 1.54 11 -17 -1 11.67 0.86 11 -17 0 11.45 0.86 11 -17 1 9.92 0.81 11 -17 2 12.34 0.84 11 -17 3 14.34 0.85 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-10 0.17 0.49 41 -3 -9 0.09 0.49 41 3 -9 -0.16 0.48 41 -3 -8 -0.14 0.50 41 3 -8 -0.41 0.50 41 -3 -7 0.19 0.49 41 3 -7 -0.44 0.49 41 -3 -6 0.83 0.49 41 3 -6 0.34 0.49 41 -3 -5 1.20 0.49 41 3 -5 -0.05 0.48 41 -3 -4 2.07 0.50 41 3 -4 2.56 0.49 41 -3 -3 0.68 0.47 41 3 -3 0.12 0.47 41 -3 -2 -0.24 0.45 41 3 -2 -0.78 0.46 41 3 -1 0.17 0.45 42 0 -13 0.07 0.51 42 0 -12 -0.56 0.51 42 0 -11 0.33 0.51 42 0 -10 0.81 0.50 42 0 -9 0.01 0.49 42 0 -8 -0.17 0.51 42 0 -7 0.35 0.49 42 0 -6 1.93 0.51 42 0 -5 -0.09 0.48 42 0 -4 1.19 0.49 42 0 -3 0.22 0.47 42 -2 -11 0.38 0.46 42 2 -11 0.99 0.48 42 -2 -10 0.76 0.47 42 2 -10 -0.47 0.46 42 -2 -9 0.20 0.47 42 2 -9 0.27 0.47 42 -2 -8 0.03 0.48 42 2 -8 0.99 0.47 42 -2 -7 0.53 0.47 42 2 -7 0.08 0.46 42 -2 -6 0.23 0.46 42 2 -6 0.25 0.45 42 -2 -5 0.58 0.46 42 2 -5 0.58 0.45 0 0 0 0.00 0.00 TITL 2024NCS7020b_RC1 in C2/c REM C2/c (#15 in standard setting) CELL 1.54184 35.249790 14.901229 31.359005 90.0000 102.4168 90.0000 ZERR 8.00 0.000385 0.000148 0.000358 0.0000 0.0010 0.0000 LATT 7 SYMM -x, y,-z+1/2 SFAC C H N O Zn I UNIT 704.00 768.00 96.00 16.00 24.00 48.00 REM CrysAlisPro recorded range (K): Min=100.0; max=100.1; aver:100.0 TEMP -173 SIZE 0.06 0.09 0.12 TREF HKLF 4 END _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 97915 _shelx_fab_file ; -42 0 4 -1.0792 1.6181 -42 0 6 2.3118 -1.4927 -42 0 8 -1.0579 0.0626 -42 0 10 -0.8057 1.4918 -42 0 12 0.5633 1.5675 -42 2 5 0.2798 0.4195 -42 2 6 -3.4291 0.9129 -42 2 7 3.5139 -0.0019 -42 2 8 -1.9843 -0.0785 -42 2 9 1.2341 0.0859 -42 2 10 -1.1520 1.1236 -42 2 11 -4.1511 0.2194 -41 1 1 2.1343 2.0837 -41 1 2 -0.9271 -2.3416 -41 1 3 0.0534 1.9045 -41 1 4 1.4096 -3.2679 -41 1 5 -2.1638 0.8282 -41 1 6 -2.2813 0.3263 -41 1 7 -1.1804 0.3465 -41 1 8 2.0504 -1.7680 -41 1 9 -1.2116 1.1678 -41 1 10 -7.8105 -0.4581 -41 1 11 0.7536 -0.5311 -41 1 12 -6.7366 -0.6807 -41 1 13 -3.7080 0.8976 -41 1 14 2.8342 0.1642 -41 1 15 -1.1940 0.0189 -41 1 16 3.6908 0.9384 -41 1 17 5.5160 1.6381 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1.6660 -4.4233 31 1 2 -1.6395 1.6016 31 1 3 -1.0478 -0.9639 31 1 4 0.2417 0.8899 31 1 5 0.2877 -1.4941 31 1 6 -2.0892 0.1406 31 1 7 -0.7952 1.0631 31 1 8 -1.7752 0.7589 31 1 9 -2.5750 -0.6358 31 1 10 -1.0879 4.0802 31 1 11 -2.3304 -0.4823 31 1 12 0.4577 0.0886 31 1 13 1.7370 -0.3279 31 1 14 0.8667 0.4151 31 1 15 1.6553 -0.9444 31 1 16 -3.5087 1.3906 31 1 17 3.0018 -1.0264 31 1 18 0.2332 2.3512 31 1 19 -1.6312 -3.2166 31 3 0 0.8581 -0.0337 31 3 1 -2.4656 0.4613 31 3 2 1.7557 -0.6403 31 3 3 0.4417 -0.4279 31 3 4 -0.0165 0.7053 31 3 5 -0.5833 0.2583 31 3 6 -4.2557 -1.9539 31 3 7 2.2021 1.7923 31 3 8 1.4287 -0.1363 31 3 9 0.9266 2.9810 31 3 10 1.3151 1.0200 31 3 11 2.2698 1.6846 31 3 12 -1.1299 -0.1022 31 3 13 2.0502 0.5414 31 3 14 2.1316 -0.5818 31 3 15 4.2954 2.2265 31 3 16 -2.0230 -0.2922 31 3 17 1.2029 -0.1886 31 3 18 0.7475 -0.3925 31 5 0 2.6297 0.3449 31 5 1 -0.1915 0.1013 31 5 2 -0.7609 1.7818 31 5 3 1.9602 -2.1588 31 5 4 1.6256 -0.6654 31 5 5 1.1620 -0.6467 31 5 6 0.4982 -0.2689 31 5 7 -1.9828 -0.8030 31 5 8 0.9507 0.2274 31 5 9 -1.0640 -0.2151 31 5 10 -0.8839 0.8531 31 5 11 2.5832 0.1914 31 5 12 2.5036 1.4364 31 5 13 0.4489 -1.0065 31 5 14 2.4089 -0.1377 31 5 15 -1.5995 -0.1284 31 5 16 -2.1143 0.0589 31 5 17 -1.1632 -0.4533 31 7 0 -9.7403 -1.3607 31 7 1 -1.0348 -0.1513 31 7 2 0.9824 -0.0120 31 7 3 0.3149 0.1443 31 7 4 0.6641 -1.1346 31 7 5 0.7710 -0.2854 31 7 6 0.0379 -1.3012 31 7 7 0.3764 0.4470 31 7 8 -0.7136 -1.2905 31 7 9 0.1253 0.1064 31 7 10 -4.2787 -0.9934 31 7 11 -1.5418 -0.3148 31 7 12 0.7435 -1.4933 31 7 13 -2.6680 -0.5616 31 7 14 -2.1410 -4.1074 31 9 0 1.7493 0.5252 31 9 1 -1.1132 0.4955 31 9 2 4.4832 1.0857 31 9 3 0.2689 0.1178 31 9 4 1.1830 0.8619 31 9 5 2.3370 0.4671 31 9 6 -2.1858 -0.1108 31 9 7 0.6739 0.7472 31 9 8 2.1533 0.6362 31 9 9 4.9900 0.0318 31 9 10 3.7717 -0.6070 31 9 11 -2.7282 0.4841 31 11 0 -0.2852 -0.9508 31 11 1 3.8845 -0.2396 31 11 2 -0.6436 -0.3651 31 11 3 -0.2361 -1.2249 31 11 4 -0.0745 -2.2321 31 11 5 1.3158 1.9575 32 0 0 -4.2205 11.3374 32 0 2 -1.8457 1.0409 32 0 4 1.6293 5.8510 32 0 6 1.8503 9.0225 32 0 8 0.2181 5.6528 32 0 10 1.4028 2.2152 32 0 12 -2.6481 4.7661 32 0 14 0.5766 11.0616 32 0 16 -1.0879 3.7503 32 0 18 -1.1400 0.8559 32 2 0 -0.9324 0.9876 32 2 1 4.1354 0.1198 32 2 2 1.1531 1.6776 32 2 3 1.4784 -2.2309 32 2 4 -1.1263 0.2916 32 2 5 7.0089 -0.9255 32 2 6 2.6650 0.6482 32 2 7 0.0586 -1.9993 32 2 8 -1.2940 -0.6519 32 2 9 -0.8661 -0.8717 32 2 10 1.7960 -1.7409 32 2 11 -2.1989 0.1859 32 2 12 -3.0180 -0.6102 32 2 13 -0.7842 -2.4734 32 2 14 -0.1516 0.1007 32 2 15 1.5076 1.9998 32 2 16 -1.3778 0.9682 32 2 17 -0.7595 0.6240 32 4 0 -1.1595 2.0726 32 4 1 0.3549 -0.9064 32 4 2 -0.9978 -0.2822 32 4 3 0.0999 -1.0059 32 4 4 1.0282 0.1934 32 4 5 -2.7236 -1.5488 32 4 6 0.6577 1.0339 32 4 7 -6.1762 -1.8560 32 4 8 2.1767 -0.0698 32 4 9 -0.9530 -1.0604 32 4 10 -0.8911 -0.4117 32 4 11 2.1103 -1.5732 32 4 12 -1.0920 0.4619 32 4 13 -2.3821 -1.5450 32 4 14 -1.2422 0.1193 32 4 15 3.6216 -0.7485 32 4 16 0.3538 0.7212 32 6 0 1.0302 0.0157 32 6 1 2.4445 1.8109 32 6 2 1.4105 -0.7108 32 6 3 2.7327 0.6441 32 6 4 -2.5247 -1.8003 32 6 5 1.0299 0.6084 32 6 6 0.8740 0.0472 32 6 7 -0.4220 0.7359 32 6 8 -3.4081 -1.2559 32 6 9 1.2515 0.5493 32 6 10 -1.1240 -2.0745 32 6 11 -1.6262 1.3388 32 6 12 -3.4833 -1.3801 32 6 13 -0.6247 0.8409 32 6 14 -2.5078 -0.1907 32 8 0 -1.0632 -0.1955 32 8 1 -2.1732 -0.0724 32 8 2 2.4845 0.1899 32 8 3 0.9635 -0.7804 32 8 4 -0.8902 -1.0269 32 8 5 -1.3152 -0.7946 32 8 6 -0.2930 -1.2370 32 8 7 1.9354 -0.8259 32 8 8 -2.1252 0.1449 32 8 9 2.7357 -0.0665 32 8 10 -1.4994 -1.1790 32 8 11 0.9557 -1.7902 32 10 0 -1.3458 -0.5945 32 10 1 -0.3509 0.3281 32 10 2 -3.6409 -0.7966 32 10 3 3.7124 -0.2759 32 10 4 3.4881 -0.1258 32 10 5 -2.6938 -1.2916 32 10 6 0.5526 1.4077 33 1 0 1.2317 -1.0763 33 1 1 0.6030 0.3562 33 1 2 -2.8186 0.8873 33 1 3 -5.1241 1.2658 33 1 4 1.3258 1.4007 33 1 5 -1.2624 2.4715 33 1 6 -0.3195 -1.0258 33 1 7 0.4413 2.8711 33 1 8 -1.0003 2.5863 33 1 9 0.2083 2.3258 33 1 10 0.6330 2.0264 33 1 11 0.7505 2.4374 33 1 12 5.2076 0.0009 33 1 13 -0.1615 2.3105 33 1 14 4.6079 0.5011 33 1 15 0.0196 1.6286 33 1 16 -1.1685 -0.2001 33 3 0 -2.6416 -1.7422 33 3 1 1.7241 -2.4756 33 3 2 2.4160 0.9005 33 3 3 4.1403 -1.9050 33 3 4 1.1109 0.3174 33 3 5 0.7288 -1.6286 33 3 6 1.0532 -0.7613 33 3 7 0.6744 -0.4725 33 3 8 0.3701 0.5666 33 3 9 0.7514 -0.2394 33 3 10 -0.7419 0.8594 33 3 11 -2.7522 -2.1552 33 3 12 -0.3699 -0.3711 33 3 13 -3.0440 -0.3383 33 3 14 1.3507 -0.3335 33 3 15 -0.8762 1.1295 33 3 16 -0.3762 1.5135 33 5 0 -1.0460 -0.0574 33 5 1 -2.3685 -0.7913 33 5 2 0.6110 -0.4768 33 5 3 -0.5069 -0.5503 33 5 4 2.7603 -1.1363 33 5 5 -1.5537 0.1227 33 5 6 2.1167 -0.8967 33 5 7 -0.1407 0.0024 33 5 8 -4.3162 -1.4902 33 5 9 -0.3922 1.4365 33 5 10 -1.1918 -0.9817 33 5 11 0.7157 0.3576 33 5 12 -2.3772 -1.6004 33 5 13 0.8108 1.1358 33 5 14 -2.6230 -0.6476 33 7 0 0.0535 1.4856 33 7 1 -0.2805 -0.3796 33 7 2 2.8781 1.5248 33 7 3 1.2256 -0.5505 33 7 4 2.2852 0.8392 33 7 5 -1.6634 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-2.6835 36 0 10 0.3737 -5.5947 36 0 12 -1.1012 -0.4525 36 2 0 0.8175 -0.6272 36 2 1 -0.0765 -0.3512 36 2 2 -0.3882 -1.5871 36 2 3 3.5374 1.1825 36 2 4 0.1993 -0.3464 36 2 5 -1.9159 0.7136 36 2 6 0.0617 -0.3208 36 2 7 1.3524 1.1244 36 2 8 -1.9711 -0.7264 36 2 9 1.5602 1.5175 36 2 10 -1.3796 0.0087 36 2 11 0.1127 -2.3172 36 2 12 1.6774 1.1123 36 4 0 -1.3274 -1.3240 36 4 1 2.1341 1.1750 36 4 2 -5.1657 -1.0103 36 4 3 1.1686 0.6997 36 4 4 -0.0294 -0.2576 36 4 5 3.7476 0.1231 36 4 6 2.2468 0.8191 36 4 7 -2.3488 1.4658 36 4 8 1.9775 0.6998 36 4 9 -0.6076 0.8603 36 4 10 -1.0745 -0.6556 36 6 0 -1.0743 1.3479 36 6 1 -3.9059 -0.7316 36 6 2 4.7369 0.4272 36 6 3 -1.5060 -0.3973 36 6 4 2.4277 0.8388 36 6 5 -2.0785 -0.7793 36 6 6 4.3476 -0.0033 36 6 7 1.9570 -0.9964 36 6 8 -3.6537 -0.7615 36 8 0 2.5064 0.2974 36 8 1 -0.2292 1.3203 36 8 2 1.6360 -0.8516 36 8 3 -0.7226 0.3780 37 1 0 0.0258 1.8182 37 1 1 -0.8513 -2.9372 37 1 2 -2.8310 1.4933 37 1 3 -3.5519 -1.5729 37 1 4 -1.4088 -1.2055 37 1 5 1.7501 -1.5037 37 1 6 -0.2019 0.5085 37 1 7 -1.8420 -2.2403 37 1 8 0.9564 -0.0271 37 1 9 0.2241 -2.4585 37 1 10 0.7107 1.8973 37 3 0 -0.9304 0.5470 37 3 1 0.6481 1.0942 37 3 2 6.7283 -0.1029 37 3 3 0.9317 -0.4069 37 3 4 0.5099 -0.5342 37 3 5 2.1495 -0.5124 37 3 6 1.0734 -0.9209 37 3 7 1.9617 0.4006 37 3 8 -1.5847 -0.0921 37 3 9 -1.7124 -1.8254 37 5 0 -1.0165 0.5777 37 5 1 2.5126 -0.1421 37 5 2 -0.7138 0.4991 37 5 3 2.2512 -0.5058 37 5 4 -0.5391 -0.1106 37 5 5 -2.1717 -2.1513 37 5 6 2.3957 0.1332 37 5 7 -1.4892 -0.3708 37 7 0 -1.7694 -1.7085 37 7 1 -2.2393 0.0363 37 7 2 0.0902 -0.0097 37 7 3 3.7216 -0.0943 38 0 0 3.3915 5.0432 38 0 2 -2.5529 4.7092 38 0 4 -1.8908 6.0990 38 0 6 -2.7316 7.5249 38 0 8 -3.4109 1.4055 38 2 0 -3.9984 0.9249 38 2 1 -2.4564 -0.1929 38 2 2 0.7923 0.1640 38 2 3 3.1880 0.0278 38 2 4 -1.3445 1.4020 38 2 5 -0.2048 -0.4154 38 2 6 0.8148 -0.2694 38 2 7 -0.4605 2.3170 38 2 8 1.3022 1.1377 38 4 0 -1.7786 -0.1994 38 4 1 -1.9616 0.7580 38 4 2 1.8913 -0.7024 38 4 3 -1.3088 -0.2136 38 4 4 -1.8171 -0.5770 38 4 5 -0.4198 0.3555 38 4 6 -3.9388 -0.6687 38 4 7 1.4219 -0.5123 38 6 0 -2.6824 -1.2429 38 6 1 0.6275 0.3734 38 6 2 -1.3728 -1.5717 38 6 3 3.1454 0.8843 39 1 0 4.3486 0.6925 39 1 1 1.6676 -0.9625 39 1 2 2.5135 0.0946 39 1 3 0.3026 1.2769 39 1 4 0.7754 -0.4566 39 1 5 -0.7475 2.1311 39 1 6 -1.2130 0.5437 39 1 7 -0.1352 2.2516 39 3 0 -4.0491 -0.3985 39 3 1 -1.6397 -0.2349 39 3 2 0.1313 -0.9252 39 3 3 0.8421 1.1904 39 3 4 -0.1091 -0.3104 39 3 5 -0.6300 2.0592 39 5 0 4.0992 -0.3942 39 5 1 -2.1701 0.3345 39 5 2 -2.4577 -0.4488 40 0 0 -2.2881 -1.7501 40 0 2 -2.1421 -4.1408 40 0 4 5.8220 -0.2803 40 2 0 -1.2417 -0.5393 40 2 1 -0.1325 0.3316 40 2 2 2.2802 0.5890 40 2 3 0.7338 -1.1691 40 2 4 2.0857 -0.1658 40 4 0 -2.9971 2.0013 40 4 1 -2.7839 0.7231 41 1 0 0.1178 -0.9489 41 1 1 -5.6959 -0.5969 0 0 0 0.0 0.0 ; _shelx_fab_checksum 92389 _olex2_date_sample_data_collection 2024-03-19 _olex2_date_sample_submission 2024-03-19 _olex2_submission_original_sample_id '4-Methylbenzophenone 50_10_96b' _olex2_submission_special_instructions 'No special instructions were received' _oxdiff_exptl_absorpt_empirical_details ; Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling - Detector area scaling - B-factor correction ; _oxdiff_exptl_absorpt_empirical_full_max 3.206 _oxdiff_exptl_absorpt_empirical_full_min 0.502 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group I306 I 0.73143(6) 0.73594(13) 0.29548(5) 0.0796(3) Uani 0.646(9) 1 d D . P A 1 I305 I 0.62430(6) 0.66425(12) 0.19755(5) 0.0914(4) Uani 0.646(9) 1 d D . P A 1 I302 I 0.52154(5) -0.14160(12) 0.12809(5) 0.0858(3) Uani 0.630(9) 1 d D . P B 1 I303 I 0.89315(6) -0.23812(15) 0.39839(8) 0.0983(4) Uani 0.584(12) 1 d D . P C 1 I304 I 0.85628(7) -0.0898(2) 0.50878(8) 0.0982(5) Uani 0.584(12) 1 d D . P C 1 I301 I 0.61400(4) -0.23901(9) 0.05959(5) 0.0876(4) Uani 0.630(9) 1 d D . P B 1 Zn32 Zn 0.87577(14) -0.0959(4) 0.43554(16) 0.0637(7) Uani 0.584(12) 1 d D . P C 1 Zn33 Zn 0.67074(9) 0.6418(2) 0.27097(10) 0.0663(5) Uani 0.646(9) 1 d D . P A 1 Zn31 Zn 0.58002(8) -0.1192(2) 0.09407(11) 0.0631(4) Uani 0.630(9) 1 d D . P B 1 N304 N 0.73541(7) 0.18968(15) 0.30863(8) 0.0565(6) Uani 1 1 d . . . . . N310 N 0.52559(7) 0.72658(16) 0.47065(8) 0.0576(6) Uani 1 1 d . . . . . N303 N 0.72118(7) 0.05100(15) 0.27123(8) 0.0541(6) Uani 1 1 d . . . . . N308 N 0.57660(7) 0.77421(16) 0.43765(8) 0.0600(6) Uani 1 1 d . . . . . N302 N 0.68226(7) 0.17854(15) 0.24810(8) 0.0572(6) Uani 1 1 d . . . . . N309 N 0.53954(7) 0.64609(17) 0.41051(9) 0.0616(6) Uani 1 1 d . . . . . N305 N 0.83281(7) -0.02938(16) 0.39223(9) 0.0642(7) Uani 1 1 d D . . . . N306 N 0.68470(8) 0.50574(17) 0.27658(9) 0.0676(7) Uani 1 1 d D . . . . N307 N 0.64029(9) 0.65866(18) 0.31968(10) 0.0709(7) Uani 1 1 d D . . . . N311 N 0.42225(7) 0.49159(18) 0.44031(9) 0.0670(7) Uani 1 1 d . . . . . N301 N 0.62170(9) -0.05303(16) 0.14029(9) 0.0746(8) Uani 1 1 d D . . . . N312 N 0.56963(9) 1.01499(19) 0.54805(10) 0.0742(8) Uani 1 1 d . . . . . C306 C 0.69184(8) 0.09217(17) 0.24510(10) 0.0557(7) Uani 1 1 d . . . . . C326 C 0.55400(9) 0.7833(2) 0.46607(10) 0.0572(7) Uani 1 1 d . . . . . C325 C 0.51919(8) 0.66058(19) 0.44116(10) 0.0568(7) Uani 1 1 d . . . . . C303 C 0.66775(8) 0.04003(18) 0.20877(10) 0.0582(7) Uani 1 1 d . . . . . C309 C 0.77352(8) 0.05727(19) 0.33416(10) 0.0566(7) Uani 1 1 d . . . . . C307 C 0.74169(8) 0.10232(19) 0.30316(10) 0.0541(7) Uani 1 1 d . . . . . C308 C 0.70592(8) 0.22438(18) 0.27945(10) 0.0555(7) Uani 1 1 d . . . . . C334 C 0.55928(9) 0.8647(2) 0.49462(10) 0.0611(8) Uani 1 1 d . . . . . C324 C 0.56871(9) 0.7035(2) 0.41117(10) 0.0601(7) Uani 1 1 d . . . . . C321 C 0.59351(9) 0.6878(2) 0.37975(10) 0.0626(8) Uani 1 1 d . . . . . C316 C 0.69828(8) 0.32245(18) 0.27957(10) 0.0568(7) Uani 1 1 d . . . . . C327 C 0.48572(9) 0.6010(2) 0.44148(10) 0.0583(7) Uani 1 1 d . . . . . C302 C 0.67466(9) -0.0490(2) 0.20142(10) 0.0658(8) Uani 1 1 d . . . . . H302 H 0.695180 -0.080045 0.220275 0.079 Uiso 1 1 calc R U . . . C335 C 0.53239(9) 0.8879(2) 0.51817(11) 0.0654(8) Uani 1 1 d . . . . . H335 H 0.509635 0.852682 0.516354 0.078 Uiso 1 1 calc R U . . . C301 C 0.65178(10) -0.0926(2) 0.16678(11) 0.0682(9) Uani 1 1 d . . . . . H301 H 0.657528 -0.153343 0.161383 0.082 Uiso 1 1 calc R U . . . C310 C 0.78105(10) -0.0317(2) 0.32943(11) 0.0704(9) Uani 1 1 d . . . . . H310 H 0.765710 -0.065206 0.306204 0.085 Uiso 1 1 calc R U . . . C311 C 0.81094(10) -0.0728(2) 0.35841(12) 0.0731(10) Uani 1 1 d . . . . . H311 H 0.816188 -0.134359 0.354190 0.088 Uiso 1 1 calc R U . . . C336 C 0.53851(10) 0.9633(2) 0.54481(11) 0.0712(9) Uani 1 1 d . . . . . H336 H 0.519736 0.978444 0.561282 0.085 Uiso 1 1 calc R U . . . C317 C 0.72331(10) 0.3806(2) 0.30616(13) 0.0745(9) Uani 1 1 d . . . . . H317 H 0.745523 0.358230 0.326019 0.089 Uiso 1 1 calc R U . . . C314 C 0.66052(11) 0.4501(2) 0.25220(14) 0.0816(11) Uani 1 1 d . . . . . H314 H 0.637869 0.473872 0.233597 0.098 Uiso 1 1 calc R U . . . C318 C 0.71567(11) 0.4721(2) 0.30356(12) 0.0763(10) Uani 1 1 d . . . . . H318 H 0.733155 0.511895 0.321660 0.092 Uiso 1 1 calc R U . . . C313 C 0.79636(11) 0.1025(2) 0.36869(12) 0.0795(11) Uani 1 1 d . . . . . H313 H 0.792253 0.164597 0.372864 0.095 Uiso 1 1 calc R U . . . C315 C 0.66652(11) 0.3590(2) 0.25237(14) 0.0814(11) Uani 1 1 d . . . . . H315 H 0.648565 0.321373 0.233553 0.098 Uiso 1 1 calc R U . . . C312 C 0.82515(11) 0.0570(2) 0.39708(13) 0.0852(12) Uani 1 1 d . . . . . H312 H 0.840205 0.088618 0.421181 0.102 Uiso 1 1 calc R U . . . C331 C 0.46983(10) 0.5940(2) 0.47662(12) 0.0712(9) Uani 1 1 d . . . . . H331 H 0.480432 0.627205 0.502289 0.085 Uiso 1 1 calc R U . . . C322 C 0.62983(11) 0.7250(3) 0.38545(13) 0.0792(10) Uani 1 1 d . . . . . H322 H 0.639452 0.761810 0.410145 0.095 Uiso 1 1 calc R U . . . C323 C 0.65223(12) 0.7092(3) 0.35561(13) 0.0827(10) Uani 1 1 d . . . . . H323 H 0.677403 0.735224 0.360487 0.099 Uiso 1 1 calc R U . . . C330 C 0.43782(10) 0.5383(2) 0.47562(12) 0.0731(9) Uani 1 1 d . . . . . H330 H 0.426982 0.533916 0.500780 0.088 Uiso 1 1 calc R U . . . C319 C 0.60553(14) 0.6226(3) 0.31430(15) 0.0991(13) Uani 1 1 d . . . . . H319 H 0.596578 0.586215 0.289274 0.119 Uiso 1 1 calc R U . . . C333 C 0.59145(13) 0.9183(3) 0.49750(14) 0.0872(11) Uani 1 1 d . . . . . H333 H 0.610662 0.904660 0.481374 0.105 Uiso 1 1 calc R U . . . C320 C 0.58137(12) 0.6348(3) 0.34309(14) 0.0937(13) Uani 1 1 d . . . . . H320 H 0.556546 0.607005 0.337789 0.112 Uiso 1 1 calc R U . . . C332 C 0.59511(14) 0.9930(3) 0.52471(15) 0.0913(12) Uani 1 1 d . . . . . H332 H 0.617259 1.030330 0.526526 0.110 Uiso 1 1 calc R U . . . C304 C 0.63729(14) 0.0807(2) 0.18080(15) 0.1118(18) Uani 1 1 d . . . . . H304 H 0.631780 0.142325 0.184361 0.134 Uiso 1 1 calc R U . . . C328 C 0.46897(14) 0.5527(4) 0.40501(14) 0.1099(17) Uani 1 1 d . . . . . H328 H 0.479187 0.556072 0.379384 0.132 Uiso 1 1 calc R U . . . C329 C 0.43761(14) 0.4998(4) 0.40581(15) 0.1115(17) Uani 1 1 d . . . . . H329 H 0.426265 0.467222 0.380193 0.134 Uiso 1 1 calc R U . . . C305 C 0.61512(15) 0.0324(2) 0.14808(16) 0.123(2) Uani 1 1 d . . . . . H305 H 0.593684 0.061413 0.129699 0.148 Uiso 1 1 calc R U . . . I403 I 0.88880(15) -0.23612(19) 0.4091(3) 0.1317(12) Uani 0.416(12) 1 d D . P C 2 Zn42 Zn 0.8744(2) -0.0882(6) 0.4407(3) 0.0839(17) Uani 0.416(12) 1 d D . P C 2 I404 I 0.85381(13) -0.0762(4) 0.51251(16) 0.1268(12) Uani 0.416(12) 1 d D . P C 2 I402 I 0.5305(2) -0.1553(4) 0.1203(2) 0.1345(14) Uani 0.370(9) 1 d D . P B 2 Zn41 Zn 0.5885(2) -0.1217(4) 0.0877(2) 0.1006(18) Uani 0.370(9) 1 d D . P B 2 I401 I 0.6273(3) -0.2295(2) 0.05203(14) 0.1409(16) Uani 0.370(9) 1 d D . P B 2 I405 I 0.6349(2) 0.6742(3) 0.20148(15) 0.1154(10) Uani 0.354(9) 1 d D . P A 2 Zn43 Zn 0.6765(2) 0.6445(4) 0.2769(2) 0.0858(15) Uani 0.354(9) 1 d D . P A 2 I406 I 0.7410(2) 0.7242(3) 0.3061(3) 0.1115(13) Uani 0.354(9) 1 d D . P A 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 I306 0.0983(6) 0.0435(4) 0.1011(7) -0.0146(3) 0.0305(5) -0.0129(4) I305 0.1304(7) 0.0582(4) 0.0728(5) 0.0089(3) -0.0068(7) 0.0051(5) I302 0.0956(5) 0.0830(5) 0.0690(4) 0.0019(4) -0.0044(5) -0.0383(3) I303 0.1216(7) 0.0531(5) 0.1071(7) 0.0001(4) -0.0042(12) 0.0193(4) I304 0.0801(7) 0.1277(9) 0.0814(7) 0.0425(6) 0.0052(5) 0.0145(9) I301 0.1157(8) 0.0438(3) 0.0878(5) -0.0025(3) -0.0128(3) 0.0054(3) Zn32 0.0588(13) 0.0488(12) 0.0724(10) 0.0111(8) -0.0106(10) -0.0040(9) Zn33 0.0858(8) 0.0360(9) 0.0717(7) -0.0019(5) 0.0053(7) 0.0046(6) Zn31 0.0765(8) 0.0407(7) 0.0568(7) 0.0048(5) -0.0193(5) -0.0132(5) N304 0.0634(14) 0.0339(12) 0.0631(14) -0.0009(10) -0.0065(11) -0.0067(10) N310 0.0613(14) 0.0462(13) 0.0536(13) -0.0064(10) -0.0135(11) -0.0002(11) N303 0.0573(13) 0.0323(11) 0.0616(14) 0.0012(10) -0.0119(11) -0.0074(10) N308 0.0620(14) 0.0485(14) 0.0598(14) -0.0039(11) -0.0086(12) -0.0010(11) N302 0.0587(13) 0.0323(11) 0.0698(15) 0.0010(10) -0.0103(11) -0.0058(10) N309 0.0585(14) 0.0527(15) 0.0644(15) -0.0131(12) -0.0067(12) -0.0005(11) N305 0.0635(14) 0.0416(13) 0.0740(16) 0.0094(12) -0.0150(12) -0.0103(11) N306 0.0781(17) 0.0385(13) 0.0829(18) -0.0025(12) 0.0098(14) 0.0037(12) N307 0.0839(19) 0.0454(14) 0.0817(19) -0.0056(13) 0.0143(15) 0.0016(13) N311 0.0610(14) 0.0523(15) 0.0737(17) -0.0020(13) -0.0163(13) -0.0042(12) N301 0.0954(19) 0.0338(13) 0.0723(16) 0.0083(11) -0.0313(14) -0.0078(12) N312 0.0884(19) 0.0507(16) 0.0680(17) -0.0041(13) -0.0170(15) -0.0011(15) C306 0.0585(15) 0.0327(14) 0.0660(17) 0.0043(12) -0.0086(13) -0.0063(12) C326 0.0607(17) 0.0456(16) 0.0539(16) -0.0036(13) -0.0126(13) 0.0005(13) C325 0.0550(15) 0.0469(16) 0.0587(17) -0.0044(13) -0.0100(13) 0.0015(12) C303 0.0636(16) 0.0315(14) 0.0668(17) 0.0032(12) -0.0143(14) -0.0082(12) C309 0.0592(16) 0.0395(15) 0.0612(17) 0.0043(12) -0.0088(13) -0.0082(12) C307 0.0556(15) 0.0371(14) 0.0612(16) 0.0043(12) -0.0057(13) -0.0063(12) C308 0.0577(15) 0.0365(14) 0.0649(17) 0.0027(12) -0.0034(13) -0.0051(12) C334 0.0694(18) 0.0453(16) 0.0560(16) -0.0049(13) -0.0143(14) -0.0014(14) C324 0.0597(17) 0.0503(17) 0.0622(17) -0.0089(14) -0.0047(14) 0.0030(14) C321 0.0651(18) 0.0497(17) 0.0657(18) -0.0057(14) -0.0019(14) 0.0009(14) C316 0.0587(16) 0.0362(14) 0.0699(18) -0.0038(13) 0.0014(13) -0.0019(12) C327 0.0603(16) 0.0450(16) 0.0600(17) -0.0083(13) -0.0085(14) 0.0038(13) C302 0.0723(19) 0.0421(16) 0.0679(19) 0.0012(14) -0.0181(15) 0.0009(14) C335 0.0620(17) 0.0518(17) 0.0684(19) -0.0142(15) -0.0167(15) 0.0063(14) C301 0.081(2) 0.0367(15) 0.0711(19) 0.0000(13) -0.0178(16) -0.0026(14) C310 0.0730(19) 0.0407(16) 0.080(2) -0.0057(14) -0.0233(16) -0.0039(14) C311 0.078(2) 0.0359(15) 0.085(2) 0.0028(15) -0.0270(17) -0.0040(14) C336 0.077(2) 0.0528(18) 0.0675(19) -0.0107(15) -0.0193(16) 0.0111(16) C317 0.076(2) 0.0425(17) 0.090(2) -0.0067(16) -0.0159(17) -0.0025(15) C314 0.087(2) 0.0418(18) 0.102(3) -0.0080(17) -0.012(2) 0.0070(16) C318 0.090(2) 0.0410(17) 0.085(2) -0.0065(16) -0.0080(19) -0.0112(16) C313 0.089(2) 0.0374(16) 0.089(2) -0.0025(15) -0.0315(19) -0.0022(15) C315 0.085(2) 0.0403(17) 0.100(3) -0.0103(17) -0.020(2) 0.0032(16) C312 0.093(2) 0.0445(18) 0.091(2) -0.0023(17) -0.041(2) -0.0068(17) C331 0.072(2) 0.062(2) 0.070(2) -0.0180(16) -0.0053(16) -0.0115(16) C322 0.083(2) 0.079(2) 0.073(2) -0.0192(18) 0.0091(18) -0.0149(19) C323 0.083(2) 0.073(2) 0.091(3) -0.017(2) 0.016(2) -0.0161(19) C330 0.075(2) 0.060(2) 0.078(2) -0.0070(17) 0.0021(17) -0.0038(16) C319 0.102(3) 0.102(3) 0.093(3) -0.040(3) 0.019(2) -0.018(3) C333 0.101(3) 0.070(2) 0.089(3) -0.025(2) 0.019(2) -0.026(2) C320 0.084(2) 0.104(3) 0.091(3) -0.040(2) 0.015(2) -0.023(2) C332 0.101(3) 0.068(2) 0.100(3) -0.019(2) 0.011(2) -0.032(2) C304 0.133(3) 0.0346(18) 0.123(3) -0.0104(19) -0.072(3) 0.0138(19) C328 0.111(3) 0.139(4) 0.078(3) -0.043(3) 0.019(2) -0.064(3) C329 0.113(3) 0.139(4) 0.081(3) -0.046(3) 0.016(2) -0.066(3) C305 0.144(4) 0.043(2) 0.130(4) -0.011(2) -0.084(3) 0.013(2) I403 0.1488(18) 0.0431(6) 0.150(2) -0.0098(10) -0.0868(14) 0.0224(10) Zn42 0.080(3) 0.0479(16) 0.096(3) 0.0136(16) -0.0423(19) -0.0107(16) I404 0.1078(19) 0.144(2) 0.1125(16) 0.0544(13) -0.0123(12) -0.0356(15) I402 0.144(2) 0.0958(15) 0.1229(19) 0.0488(14) -0.0623(15) -0.0617(15) Zn41 0.162(4) 0.0335(11) 0.074(2) 0.0074(12) -0.048(2) -0.004(2) I401 0.234(4) 0.0527(8) 0.1138(11) 0.0102(8) -0.0108(19) 0.0434(15) I405 0.170(3) 0.0725(14) 0.1187(19) 0.0362(11) 0.0634(15) 0.0495(15) Zn43 0.128(3) 0.0321(14) 0.115(3) -0.0067(19) 0.065(3) -0.0019(19) I406 0.117(2) 0.0446(10) 0.196(3) -0.0341(15) 0.085(2) -0.0244(12) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist 1 0 0 0.0458 -1 0 0 0.0472 2 -1 2 0.0503 -2 -1 2 0.0512 -1 0 2 0.0312 1 1 2 0.0445 1 0 -2 0.0324 1 -2 -1 0.0505 2 0 -1 0.0369 0 2 -1 0.0567 2 1 -2 0.0429 -1 0 -1 0.0231 1 0 2 0.0324 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 I304 Zn32 I303 125.5(2) . . ? N305 Zn32 I303 108.2(2) . . ? N305 Zn32 I304 106.0(2) . . ? N305 Zn32 N311 101.7(2) . 3_545 ? N311 Zn32 I303 106.9(2) 3_545 . ? N311 Zn32 I304 106.0(2) 3_545 . ? I306 Zn33 I305 122.56(15) . . ? N306 Zn33 I306 110.13(15) . . ? N306 Zn33 I305 107.38(16) . . ? N307 Zn33 I306 104.34(16) . . ? N307 Zn33 I305 108.54(16) . . ? N307 Zn33 N306 101.96(19) . . ? I301 Zn31 I302 126.24(14) . . ? N301 Zn31 I302 106.59(17) . . ? N301 Zn31 I301 107.79(15) . . ? N301 Zn31 N312 96.96(17) . 6_565 ? N312 Zn31 I302 110.44(17) 6_565 . ? N312 Zn31 I301 104.95(16) 6_565 . ? C308 N304 C307 114.6(2) . . ? C325 N310 C326 114.1(3) . . ? C306 N303 C307 115.0(2) . . ? C326 N308 C324 115.1(3) . . ? C308 N302 C306 114.6(2) . . ? C324 N309 C325 114.6(3) . . ? C311 N305 Zn32 120.5(3) . . ? C311 N305 Zn42 125.1(3) . . ? C312 N305 Zn32 121.9(3) . . ? C312 N305 C311 117.6(3) . . ? C312 N305 Zn42 117.1(3) . . ? C314 N306 Zn33 117.0(2) . . ? C314 N306 C318 118.4(3) . . ? C314 N306 Zn43 123.7(3) . . ? C318 N306 Zn33 124.6(2) . . ? C318 N306 Zn43 117.8(3) . . ? C323 N307 Zn33 124.7(3) . . ? C323 N307 Zn43 118.6(3) . . ? C319 N307 Zn33 118.3(3) . . ? C319 N307 C323 116.8(3) . . ? C319 N307 Zn43 124.6(3) . . ? C330 N311 Zn32 124.8(3) . 3_455 ? C330 N311 Zn42 119.3(3) . 3_455 ? C329 N311 Zn32 117.2(3) . 3_455 ? C329 N311 C330 118.0(3) . . ? C329 N311 Zn42 122.6(3) . 3_455 ? C301 N301 Zn31 124.9(2) . . ? C301 N301 Zn41 120.8(3) . . ? C305 N301 Zn31 117.3(2) . . ? C305 N301 C301 117.2(3) . . ? C305 N301 Zn41 121.9(3) . . ? C336 N312 Zn31 120.1(3) . 6_566 ? C336 N312 Zn41 130.9(4) . 6_566 ? C332 N312 Zn31 121.8(3) . 6_566 ? C332 N312 C336 117.7(3) . . ? C332 N312 Zn41 111.1(4) . 6_566 ? N303 C306 N302 125.3(3) . . ? N303 C306 C303 118.3(2) . . ? N302 C306 C303 116.4(2) . . ? N310 C326 C334 116.5(3) . . ? N308 C326 N310 125.4(3) . . ? N308 C326 C334 118.1(3) . . ? N310 C325 C327 117.0(3) . . ? N309 C325 N310 125.5(3) . . ? N309 C325 C327 117.5(3) . . ? C302 C303 C306 122.7(3) . . ? C304 C303 C306 119.9(3) . . ? C304 C303 C302 117.4(3) . . ? C310 C309 C307 120.5(3) . . ? C310 C309 C313 117.7(3) . . ? C313 C309 C307 121.8(3) . . ? N304 C307 N303 125.0(2) . . ? N304 C307 C309 118.7(2) . . ? N303 C307 C309 116.3(2) . . ? N304 C308 C316 119.7(2) . . ? N302 C308 N304 125.4(3) . . ? N302 C308 C316 114.9(2) . . ? C335 C334 C326 121.2(3) . . ? C335 C334 C333 118.4(3) . . ? C333 C334 C326 120.4(3) . . ? N308 C324 N309 125.0(3) . . ? N308 C324 C321 118.0(3) . . ? N309 C324 C321 117.1(3) . . ? C322 C321 C324 121.4(3) . . ? C322 C321 C320 116.9(3) . . ? C320 C321 C324 121.7(3) . . ? C317 C316 C308 121.7(3) . . ? C315 C316 C308 121.0(3) . . ? C315 C316 C317 117.3(3) . . ? C331 C327 C325 121.8(3) . . ? C331 C327 C328 117.5(3) . . ? C328 C327 C325 120.7(3) . . ? C303 C302 H302 120.2 . . ? C301 C302 C303 119.6(3) . . ? C301 C302 H302 120.2 . . ? C334 C335 H335 120.2 . . ? C334 C335 C336 119.6(3) . . ? C336 C335 H335 120.2 . . ? N301 C301 C302 122.5(3) . . ? N301 C301 H301 118.8 . . ? C302 C301 H301 118.8 . . ? C309 C310 H310 120.0 . . ? C309 C310 C311 119.9(3) . . ? C311 C310 H310 120.0 . . ? N305 C311 C310 122.4(3) . . ? N305 C311 H311 118.8 . . ? C310 C311 H311 118.8 . . ? N312 C336 C335 122.3(4) . . ? N312 C336 H336 118.8 . . ? C335 C336 H336 118.8 . . ? C316 C317 H317 120.3 . . ? C316 C317 C318 119.3(3) . . ? C318 C317 H317 120.3 . . ? N306 C314 H314 118.6 . . ? N306 C314 C315 122.8(3) . . ? C315 C314 H314 118.6 . . ? N306 C318 C317 122.0(3) . . ? N306 C318 H318 119.0 . . ? C317 C318 H318 119.0 . . ? C309 C313 H313 120.3 . . ? C312 C313 C309 119.5(3) . . ? C312 C313 H313 120.3 . . ? C316 C315 C314 120.1(3) . . ? C316 C315 H315 120.0 . . ? C314 C315 H315 120.0 . . ? N305 C312 C313 122.8(3) . . ? N305 C312 H312 118.6 . . ? C313 C312 H312 118.6 . . ? C327 C331 H331 119.8 . . ? C327 C331 C330 120.4(3) . . ? C330 C331 H331 119.8 . . ? C321 C322 H322 120.0 . . ? C323 C322 C321 120.1(3) . . ? C323 C322 H322 120.0 . . ? N307 C323 C322 123.1(4) . . ? N307 C323 H323 118.4 . . ? C322 C323 H323 118.4 . . ? N311 C330 C331 121.3(4) . . ? N311 C330 H330 119.3 . . ? C331 C330 H330 119.3 . . ? N307 C319 H319 118.3 . . ? N307 C319 C320 123.4(4) . . ? C320 C319 H319 118.3 . . ? C334 C333 H333 120.9 . . ? C334 C333 C332 118.1(4) . . ? C332 C333 H333 120.9 . . ? C321 C320 H320 120.2 . . ? C319 C320 C321 119.6(4) . . ? C319 C320 H320 120.2 . . ? N312 C332 C333 123.7(4) . . ? N312 C332 H332 118.1 . . ? C333 C332 H332 118.1 . . ? C303 C304 H304 120.2 . . ? C305 C304 C303 119.6(3) . . ? C305 C304 H304 120.2 . . ? C327 C328 H328 120.2 . . ? C329 C328 C327 119.6(4) . . ? C329 C328 H328 120.2 . . ? N311 C329 C328 123.2(4) . . ? N311 C329 H329 118.4 . . ? C328 C329 H329 118.4 . . ? N301 C305 C304 123.6(3) . . ? N301 C305 H305 118.2 . . ? C304 C305 H305 118.2 . . ? N305 Zn42 N311 101.7(3) . 3_545 ? N305 Zn42 I403 104.7(3) . . ? N305 Zn42 I404 109.5(3) . . ? N311 Zn42 I403 105.5(3) 3_545 . ? N311 Zn42 I404 110.9(4) 3_545 . ? I403 Zn42 I404 122.5(3) . . ? N301 Zn41 I402 98.2(3) . . ? N301 Zn41 I401 113.6(3) . . ? N312 Zn41 N301 98.9(3) 6_565 . ? N312 Zn41 I402 102.4(3) 6_565 . ? N312 Zn41 I401 111.3(3) 6_565 . ? I401 Zn41 I402 128.1(3) . . ? N306 Zn43 I405 102.8(3) . . ? N306 Zn43 I406 110.4(3) . . ? N307 Zn43 N306 102.2(3) . . ? N307 Zn43 I405 105.9(3) . . ? N307 Zn43 I406 110.4(3) . . ? I405 Zn43 I406 123.0(3) . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag I306 Zn33 2.536(4) . ? I305 Zn33 2.544(3) . ? I302 Zn31 2.539(3) . ? I303 Zn32 2.556(5) . ? I304 Zn32 2.536(5) . ? I301 Zn31 2.520(3) . ? Zn32 N305 2.058(5) . ? Zn32 N311 2.074(6) 3_545 ? Zn33 N306 2.084(4) . ? Zn33 N307 2.062(5) . ? Zn31 N301 2.077(4) . ? Zn31 N312 2.098(4) 6_565 ? N304 C307 1.338(4) . ? N304 C308 1.333(4) . ? N310 C326 1.341(4) . ? N310 C325 1.335(4) . ? N303 C306 1.324(3) . ? N303 C307 1.341(3) . ? N308 C326 1.324(4) . ? N308 C324 1.333(4) . ? N302 C306 1.339(4) . ? N302 C308 1.333(4) . ? N309 C325 1.335(4) . ? N309 C324 1.335(4) . ? N305 C311 1.337(4) . ? N305 C312 1.331(4) . ? N305 Zn42 2.065(7) . ? N306 C314 1.310(4) . ? N306 C318 1.327(4) . ? N306 Zn43 2.088(7) . ? N307 C323 1.346(5) . ? N307 C319 1.315(5) . ? N307 Zn43 2.052(7) . ? N311 C330 1.323(4) . ? N311 C329 1.315(5) . ? N311 Zn42 2.067(9) 3_455 ? N301 C301 1.336(4) . ? N301 C305 1.327(5) . ? N301 Zn41 2.075(6) . ? N312 C336 1.326(5) . ? N312 C332 1.316(5) . ? N312 Zn41 2.040(7) 6_566 ? C306 C303 1.486(4) . ? C326 C334 1.495(4) . ? C325 C327 1.478(4) . ? C303 C302 1.378(4) . ? C303 C304 1.373(4) . ? C309 C307 1.478(4) . ? C309 C310 1.367(4) . ? C309 C313 1.378(4) . ? C308 C316 1.486(4) . ? C334 C335 1.365(5) . ? C334 C333 1.374(5) . ? C324 C321 1.470(5) . ? C321 C322 1.371(5) . ? C321 C320 1.385(5) . ? C316 C317 1.381(4) . ? C316 C315 1.366(4) . ? C327 C331 1.343(5) . ? C327 C328 1.373(5) . ? C302 H302 0.9500 . ? C302 C301 1.370(4) . ? C335 H335 0.9500 . ? C335 C336 1.389(4) . ? C301 H301 0.9500 . ? C310 H310 0.9500 . ? C310 C311 1.378(4) . ? C311 H311 0.9500 . ? C336 H336 0.9500 . ? C317 H317 0.9500 . ? C317 C318 1.389(5) . ? C314 H314 0.9500 . ? C314 C315 1.374(5) . ? C318 H318 0.9500 . ? C313 H313 0.9500 . ? C313 C312 1.376(5) . ? C315 H315 0.9500 . ? C312 H312 0.9500 . ? C331 H331 0.9500 . ? C331 C330 1.396(5) . ? C322 H322 0.9500 . ? C322 C323 1.368(5) . ? C323 H323 0.9500 . ? C330 H330 0.9500 . ? C319 H319 0.9500 . ? C319 C320 1.380(6) . ? C333 H333 0.9500 . ? C333 C332 1.393(5) . ? C320 H320 0.9500 . ? C332 H332 0.9500 . ? C304 H304 0.9500 . ? C304 C305 1.355(5) . ? C328 H328 0.9500 . ? C328 C329 1.362(6) . ? C329 H329 0.9500 . ? C305 H305 0.9500 . ? I403 Zn42 2.513(8) . ? Zn42 I404 2.516(7) . ? I402 Zn41 2.525(6) . ? Zn41 I401 2.521(6) . ? I405 Zn43 2.539(6) . ? Zn43 I406 2.555(7) . ? 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 Zn32 N305 C311 C310 177.9(3) . . . . ? Zn32 N305 C312 C313 -179.5(4) . . . . ? Zn32 N311 C330 C331 178.2(3) 3_455 . . . ? Zn32 N311 C329 C328 -177.9(5) 3_455 . . . ? Zn33 N306 C314 C315 179.2(4) . . . . ? Zn33 N306 C318 C317 179.4(3) . . . . ? Zn33 N307 C323 C322 174.3(3) . . . . ? Zn33 N307 C319 C320 -175.2(4) . . . . ? Zn31 N301 C301 C302 -168.8(3) . . . . ? Zn31 N301 C305 C304 171.9(5) . . . . ? Zn31 N312 C336 C335 -173.2(3) 6_566 . . . ? Zn31 N312 C332 C333 172.5(4) 6_566 . . . ? N304 C308 C316 C317 6.9(5) . . . . ? N304 C308 C316 C315 -174.8(3) . . . . ? N310 C326 C334 C335 -11.3(4) . . . . ? N310 C326 C334 C333 169.0(3) . . . . ? N310 C325 C327 C331 -20.1(4) . . . . ? N310 C325 C327 C328 157.9(4) . . . . ? N303 C306 C303 C302 0.3(5) . . . . ? N303 C306 C303 C304 -179.5(4) . . . . ? N308 C326 C334 C335 166.7(3) . . . . ? N308 C326 C334 C333 -13.0(4) . . . . ? N308 C324 C321 C322 19.8(5) . . . . ? N308 C324 C321 C320 -160.3(4) . . . . ? N302 C306 C303 C302 179.1(3) . . . . ? N302 C306 C303 C304 -0.7(5) . . . . ? N302 C308 C316 C317 -171.3(3) . . . . ? N302 C308 C316 C315 7.0(5) . . . . ? N309 C325 C327 C331 162.4(3) . . . . ? N309 C325 C327 C328 -19.7(5) . . . . ? N309 C324 C321 C322 -161.1(3) . . . . ? N309 C324 C321 C320 18.8(5) . . . . ? N306 C314 C315 C316 1.7(7) . . . . ? N307 C319 C320 C321 0.3(8) . . . . ? C306 N303 C307 N304 -2.8(5) . . . . ? C306 N303 C307 C309 177.2(3) . . . . ? C306 N302 C308 N304 -5.0(5) . . . . ? C306 N302 C308 C316 173.0(3) . . . . ? C306 C303 C302 C301 -178.7(3) . . . . ? C306 C303 C304 C305 -179.1(5) . . . . ? C326 N310 C325 N309 3.3(4) . . . . ? C326 N310 C325 C327 -174.0(2) . . . . ? C326 N308 C324 N309 2.8(4) . . . . ? C326 N308 C324 C321 -178.1(3) . . . . ? C326 C334 C335 C336 179.2(3) . . . . ? C326 C334 C333 C332 -179.7(3) . . . . ? C325 N310 C326 N308 -5.0(4) . . . . ? C325 N310 C326 C334 172.8(2) . . . . ? C325 N309 C324 N308 -4.3(4) . . . . ? C325 N309 C324 C321 176.7(3) . . . . ? C325 C327 C331 C330 178.9(3) . . . . ? C325 C327 C328 C329 -178.5(5) . . . . ? C303 C302 C301 N301 -2.5(6) . . . . ? C303 C304 C305 N301 -2.0(10) . . . . ? C309 C310 C311 N305 1.6(6) . . . . ? C309 C313 C312 N305 1.7(7) . . . . ? C307 N304 C308 N302 3.5(5) . . . . ? C307 N304 C308 C316 -174.4(3) . . . . ? C307 N303 C306 N302 1.1(5) . . . . ? C307 N303 C306 C303 179.8(3) . . . . ? C307 C309 C310 C311 179.6(3) . . . . ? C307 C309 C313 C312 178.8(4) . . . . ? C308 N304 C307 N303 0.7(4) . . . . ? C308 N304 C307 C309 -179.4(3) . . . . ? C308 N302 C306 N303 2.5(5) . . . . ? C308 N302 C306 C303 -176.2(3) . . . . ? C308 C316 C317 C318 177.2(3) . . . . ? C308 C316 C315 C314 -178.3(4) . . . . ? C334 C335 C336 N312 0.7(5) . . . . ? C334 C333 C332 N312 0.5(7) . . . . ? C324 N308 C326 N310 2.2(4) . . . . ? C324 N308 C326 C334 -175.6(3) . . . . ? C324 N309 C325 N310 0.9(4) . . . . ? C324 N309 C325 C327 178.2(3) . . . . ? C324 C321 C322 C323 -179.9(4) . . . . ? C324 C321 C320 C319 179.5(4) . . . . ? C321 C322 C323 N307 0.7(6) . . . . ? C316 C317 C318 N306 0.8(6) . . . . ? C327 C331 C330 N311 -0.3(5) . . . . ? C327 C328 C329 N311 -0.5(9) . . . . ? C302 C303 C304 C305 1.1(8) . . . . ? C335 C334 C333 C332 0.7(6) . . . . ? C301 N301 C305 C304 0.6(8) . . . . ? C310 C309 C307 N304 -179.4(3) . . . . ? C310 C309 C307 N303 0.5(5) . . . . ? C310 C309 C313 C312 -0.8(6) . . . . ? C311 N305 C312 C313 -0.8(6) . . . . ? C336 N312 C332 C333 -1.0(6) . . . . ? C317 C316 C315 C314 0.0(6) . . . . ? C314 N306 C318 C317 0.9(6) . . . . ? C318 N306 C314 C315 -2.1(6) . . . . ? C313 C309 C307 N304 0.9(5) . . . . ? C313 C309 C307 N303 -179.1(3) . . . . ? C313 C309 C310 C311 -0.7(6) . . . . ? C315 C316 C317 C318 -1.2(6) . . . . ? C312 N305 C311 C310 -0.8(6) . . . . ? C331 C327 C328 C329 -0.5(7) . . . . ? C322 C321 C320 C319 -0.6(6) . . . . ? C323 N307 C319 C320 0.5(7) . . . . ? C330 N311 C329 C328 1.1(8) . . . . ? C319 N307 C323 C322 -1.0(6) . . . . ? C333 C334 C335 C336 -1.2(5) . . . . ? C320 C321 C322 C323 0.1(6) . . . . ? C332 N312 C336 C335 0.4(5) . . . . ? C304 C303 C302 C301 1.0(6) . . . . ? C328 C327 C331 C330 0.9(6) . . . . ? C329 N311 C330 C331 -0.7(6) . . . . ? C305 N301 C301 C302 1.7(6) . . . . ? Zn42 N305 C311 C310 173.5(4) . . . . ? Zn42 N305 C312 C313 -175.6(4) . . . . ? Zn42 N311 C330 C331 -179.1(4) 3_455 . . . ? Zn42 N311 C329 C328 179.5(5) 3_455 . . . ? Zn41 N301 C301 C302 179.1(4) . . . . ? Zn41 N301 C305 C304 -176.7(6) . . . . ? Zn41 N312 C336 C335 -174.0(3) 6_566 . . . ? Zn41 N312 C332 C333 174.5(4) 6_566 . . . ? Zn43 N306 C314 C315 179.8(4) . . . . ? Zn43 N306 C318 C317 179.1(4) . . . . ? Zn43 N307 C323 C322 178.0(4) . . . . ? Zn43 N307 C319 C320 -178.5(4) . . . . ? loop_ _exptl_oxdiff_crystal_face_indexfrac_h _exptl_oxdiff_crystal_face_indexfrac_k _exptl_oxdiff_crystal_face_indexfrac_l _exptl_oxdiff_crystal_face_x _exptl_oxdiff_crystal_face_y _exptl_oxdiff_crystal_face_z 1.0000 0.0000 0.0000 -0.0340 0.0034 0.0289 -1.0000 -0.0000 -0.0000 0.0340 -0.0034 -0.0289 2.0000 -1.0000 2.0000 -0.1755 0.0233 -0.0368 -2.0000 -1.0000 2.0000 -0.0396 0.0097 -0.1525 -1.0000 0.0000 2.0000 -0.0168 0.0759 -0.0643 1.0000 1.0000 2.0000 -0.0279 0.1456 0.0528 1.0000 -0.0000 -2.0000 0.0168 -0.0759 0.0643 1.0000 -2.0000 -1.0000 -0.1222 -0.1619 -0.0719 2.0000 -0.0000 -1.0000 -0.0426 -0.0329 0.0756 -0.0000 2.0000 -1.0000 0.1390 0.0860 0.1362 2.0000 1.0000 -2.0000 0.0396 -0.0097 0.1525 -1.0000 -0.0000 -1.0000 0.0594 -0.0431 -0.0113 1.0000 0.0000 2.0000 -0.0847 0.0827 -0.0064 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 -0.376 -0.996 -0.126 4084.6 1171.4 ? 2 -0.885 -0.786 -0.135 4084.6 1171.4 ?