#------------------------------------------------------------------------------ #$Date: 2024-06-13 05:30:55 +0300 (Thu, 13 Jun 2024) $ #$Revision: 292346 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/18/1571829.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_1571829 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 catena-[bis(mu-2,4,6-tri(pyridin-4-yl)-1,3,5-triazine)-hexaiodo-tri-zinc _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 2024-02-01 _audit_creation_method ; Olex2 1.5-alpha (compiled 2023.11.24 svn.r209d9fb2 for OlexSys, GUI svn.r6869) ; _cell_angle_alpha 90 _cell_angle_beta 100.538(3) _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 34.3094(9) _cell_length_b 15.0823(3) _cell_length_c 29.8583(10) _cell_measurement_reflns_used 5596 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 66.0030 _cell_measurement_theta_min 2.5990 _cell_volume 15190.0(7) _computing_cell_refinement 'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)' _computing_data_collection 'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)' _computing_data_reduction 'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)' _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(2) _diffrn_detector 'hybrid pixel array detector' _diffrn_detector_area_resol_mean 10 _diffrn_detector_dtime 0.000 _diffrn_detector_type 'Rigaku, HyPix 6000HE' _diffrn_measured_fraction_theta_full 0.994 _diffrn_measured_fraction_theta_max 0.994 _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 -116.00 -45.00 0.50 4.00 -- -103.00 84.00 154.00 142 2 \w -166.00-112.00 0.50 4.00 -- -103.00 -84.00 34.00 108 3 \w -84.00 -50.00 0.50 4.00 -- -103.00 77.00 -90.00 68 4 \w -172.00 -85.00 0.50 4.00 -- -103.00 -94.00 120.00 174 5 \w -66.00 -39.00 0.50 4.00 -- -103.00 61.00 -60.00 54 6 \w -66.00 -33.00 0.50 4.00 -- -103.00 61.00 150.00 66 7 \w -61.00 -32.00 0.50 4.00 -- -103.00 61.00 0.00 58 8 \w 53.00 79.00 0.50 4.00 -- 101.75 -84.00 34.00 52 9 \w 120.00 175.00 0.50 4.00 -- 101.75 84.00 154.00 110 10 \w 33.00 72.00 0.50 4.00 -- 101.75 -61.00 60.00 78 11 \w 88.00 173.00 0.50 4.00 -- 101.75 15.00 120.00 170 12 \w 30.00 73.00 0.50 4.00 -- 101.75 -61.00 30.00 86 13 \w 37.00 63.00 0.50 4.00 -- 101.75 -61.00-180.00 52 14 \w 39.00 73.00 0.50 4.00 -- 101.75 -61.00 -60.00 68 15 \w 90.00 151.00 0.50 4.00 -- 101.75 45.00-150.00 122 16 \w -69.00 22.00 0.50 1.00 -- -46.61 84.00 154.00 182 17 \w -13.00 48.00 0.50 1.00 -- 46.61 -84.00 34.00 122 18 \w -40.00 5.00 0.50 1.00 -- -46.61 37.00 -90.00 90 19 \w -117.00 -32.00 0.50 1.00 -- -46.61 -57.00 -30.00 170 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_details 'Rigaku Oxford Difffraction, UG2 \k goniometer' _diffrn_measurement_device_type ; Rigaku 007HF equipped with Varimax confocal mirrors and a UG2 goniometer and HyPix 6000HE detector ; _diffrn_measurement_method 'profile data from \w-scans' _diffrn_measurement_specimen_support 'MiTeGen loops' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 0.0181516000 _diffrn_orient_matrix_UB_12 -0.0075318000 _diffrn_orient_matrix_UB_13 -0.0433671000 _diffrn_orient_matrix_UB_21 0.0212503000 _diffrn_orient_matrix_UB_22 0.0894348000 _diffrn_orient_matrix_UB_23 0.0112583000 _diffrn_orient_matrix_UB_31 0.0361234000 _diffrn_orient_matrix_UB_32 -0.0487748000 _diffrn_orient_matrix_UB_33 0.0273304000 _diffrn_radiation_collimation 0.3 _diffrn_radiation_monochromator 'Varimax focusing mirrors' _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0497 _diffrn_reflns_av_unetI/netI 0.0455 _diffrn_reflns_Laue_measured_fraction_full 0.994 _diffrn_reflns_Laue_measured_fraction_max 0.994 _diffrn_reflns_limit_h_max 41 _diffrn_reflns_limit_h_min -36 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_l_max 35 _diffrn_reflns_limit_l_min -35 _diffrn_reflns_number 47451 _diffrn_reflns_point_group_measured_fraction_full 0.994 _diffrn_reflns_point_group_measured_fraction_max 0.994 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 68.245 _diffrn_reflns_theta_min 2.620 _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 20.455 _exptl_absorpt_correction_T_max 0.491 _exptl_absorpt_correction_T_min 0.211 _exptl_absorpt_correction_type analytical _exptl_absorpt_process_details ; CrysAlisPro 1.171.41.122a (Rigaku Oxford Diffraction, 2021) 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 1.384 _exptl_crystal_description block _exptl_crystal_F_000 5856 _exptl_crystal_size_max 0.11 _exptl_crystal_size_mid 0.08 _exptl_crystal_size_min 0.05 _refine_diff_density_max 0.733 _refine_diff_density_min -0.659 _refine_diff_density_rms 0.078 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.052 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 614 _refine_ls_number_reflns 13821 _refine_ls_number_restraints 21 _refine_ls_restrained_S_all 1.058 _refine_ls_R_factor_all 0.0763 _refine_ls_R_factor_gt 0.0505 _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^)+(0.0851P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1443 _refine_ls_wR_factor_ref 0.1560 _reflns_Friedel_coverage 0.000 _reflns_number_gt 8597 _reflns_number_total 13821 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file lt5068.cif _cod_data_source_block 4_5_48b _cod_database_code 1571829 _shelx_shelxl_version_number 2016/6 _chemical_oxdiff_formula '(Zn3 I6 N12 H24 C36) (C15 H16 O3)2 (C6 H12)2' _chemical_oxdiff_usercomment JP-9300-04 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_max 0.428 _shelx_estimated_absorpt_t_min 0.212 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups 2. Restrained distances I301-Zn41 \\sim I401-Zn with sigma of 0.02 I302-Zn41 \\sim I402-Zn with sigma of 0.02 Zn41-N301 \\sim Zn-N301 with sigma of 0.02 I302-N301 \\sim I402-N301 with sigma of 0.04 I301-I302 \\sim I401-I402 with sigma of 0.04 I301-N301 \\sim I401-N301 with sigma of 0.04 I305-N312 \\sim I405-N312 with sigma of 0.04 I305-Zn33 \\sim I405-Zn43 with sigma of 0.02 I305-I306 \\sim I405-I406 with sigma of 0.04 I306-Zn33 \\sim I406-Zn43 with sigma of 0.02 I306-N312 \\sim I406-N312 with sigma of 0.04 Zn33-N312 \\sim Zn43-N312 with sigma of 0.02 I404-N306 \\sim I304-N306 with sigma of 0.04 I403-N306 \\sim I303-N306 with sigma of 0.04 I404-I403 \\sim I304-I303 with sigma of 0.04 I404-Zn42 \\sim I304-Zn32 with sigma of 0.02 I404-N307 \\sim I304-N307 with sigma of 0.04 I403-Zn42 \\sim I303-Zn32 with sigma of 0.02 I403-N307 \\sim I303-N307 with sigma of 0.04 Zn42-N306 \\sim Zn32-N306 with sigma of 0.02 Zn42-N307 \\sim Zn32-N307 with sigma of 0.02 3. Others Sof(I405)=Sof(Zn43)=Sof(I406)=1-FVAR(1) Sof(I305)=Sof(I306)=Sof(Zn33)=FVAR(1) Fixed Sof: I301(0.53921) I404(0.43936) I302(0.53921) I403(0.43936) Zn41(0.53921) Zn42(0.43936) I401(0.40142) Zn(0.40142) I402(0.40142) I304(0.51537) Zn32(0.51537) I303(0.51537) I501(0.05936) I502(0.05936) Zn51(0.05936) I503(0.04529) I504(0.04529) Zn52(0.04529) Fixed Uiso: I501(0.08) I502(0.08) Zn51(0.08) I503(0.08) I504(0.08) Zn52(0.08) 4.a Aromatic/amide H refined with riding coordinates: C335(H335), C336(H336), C310(H310), C331(H331), C311(H311), C333(H333), C332(H332), C304(H304), C330(H330), C302(H302), C305(H305), C315(H315), C313(H313), C329(H329), C301(H301), C312(H312), C322(H322), C314(H314), C328(H328), C320(H320), C319(H319), C318(H318), C323(H323), C317(H317) ; _smtbx_masks_void_probe_radius 1.2 _smtbx_masks_void_truncation_radius 1.2 _shelx_res_file ; TITL 2022ncs7200a_rc1_a.res in C2/c 2022ncs7200a_rc1.res created by SHELXL-2016/6 at 10:18:38 on 01-Feb-2024 REM Old TITL 2022ncs7200a_RC1 in C2/c REM SHELXT solution in C2/c REM R1 0.446, Rweak 0.083, Alpha 0.083, Orientation as input REM Formula found by SHELXT: C38 N10 Zn7 I501 CELL 1.54184 34.3094 15.0823 29.8583 90 100.538 90 ZERR 8 0.0009 0.0003 0.001 0 0.003 0 LATT 7 SYMM -X,+Y,0.5-Z SFAC C H I N Zn UNIT 288 192 48 96 24 SADI I301 Zn41 I401 Zn SADI I302 Zn41 I402 Zn SADI Zn41 N301 Zn N301 SADI 0.04 I302 N301 I402 N301 SADI 0.04 I301 I302 I401 I402 SADI 0.04 I301 N301 I401 N301 SADI 0.04 I305 N312 I405 N312 SADI I305 Zn33 I405 Zn43 SADI 0.04 I305 I306 I405 I406 SADI I306 Zn33 I406 Zn43 SADI 0.04 I306 N312 I406 N312 SADI Zn33 N312 Zn43 N312 SADI 0.04 I404 N306 I304 N306 SADI 0.04 I403 N306 I303 N306 SADI 0.04 I404 I403 I304 I303 SADI I404 Zn42 I304 Zn32 SADI 0.04 I404 N307 I304 N307 SADI I403 Zn42 I303 Zn32 SADI 0.04 I403 N307 I303 N307 SADI Zn42 N306 Zn32 N306 SADI Zn42 N307 Zn32 N307 L.S. 10 PLAN 66 SIZE 0.05 0.08 0.11 TEMP -173(2) CONF BOND $H LIST 6 MORE -1 ABIN fmap 2 acta OMIT -7 1 5 OMIT -4 0 4 OMIT -1 1 5 OMIT 1 3 0 OMIT 3 1 8 REM REM REM WGHT 0.085100 FVAR 0.06981 0.48108 PART 1 I305 3 0.618889 1.231549 0.553222 21.00000 0.15780 0.04898 = 0.09200 -0.00133 0.00647 -0.02182 I306 3 0.524657 1.155616 0.639294 21.00000 0.06951 0.07388 = 0.07032 0.00973 -0.00448 0.01421 I301 3 0.881400 -0.240511 0.426594 10.53921 0.21311 0.04502 = 0.30014 -0.00398 -0.19636 0.01148 ZN33 5 0.578986 1.127318 0.593762 21.00000 0.05551 0.03720 = 0.06532 -0.00074 -0.01602 0.00098 PART 2 I404 3 0.624727 0.655939 0.192746 10.43936 0.17260 0.05234 = 0.10752 0.00805 -0.01110 0.01380 PART 1 I302 3 0.841715 -0.059359 0.531797 10.53921 0.09023 0.30171 = 0.18475 0.14203 -0.04487 -0.03423 PART 2 I403 3 0.730006 0.732946 0.293898 10.43936 0.13102 0.05150 = 0.20445 -0.03968 0.02342 -0.01649 PART 1 ZN41 5 0.865303 -0.087178 0.456884 10.53921 0.11456 0.08369 = 0.16030 0.05981 -0.08152 -0.03230 PART 2 ZN42 5 0.669858 0.636934 0.269211 10.43936 0.11173 0.03621 = 0.12283 -0.00965 -0.00834 0.00673 PART 0 N305 4 0.619940 -0.050286 0.139865 11.00000 0.07692 0.03832 = 0.09973 0.00046 -0.03534 0.00012 N312 4 0.560627 1.024156 0.548185 11.00000 0.07033 0.04859 = 0.08147 -0.00107 -0.02178 -0.00475 N302 4 0.732961 0.187979 0.315448 11.00000 0.07492 0.03782 = 0.10417 0.00057 -0.02857 -0.00834 N308 4 0.568394 0.776790 0.439784 11.00000 0.07981 0.05349 = 0.08233 -0.00311 -0.02082 0.00209 N303 4 0.719231 0.052022 0.275866 11.00000 0.05993 0.04052 = 0.10477 0.00191 -0.03354 0.00025 N309 4 0.534039 0.642390 0.417638 11.00000 0.08588 0.05200 = 0.09724 -0.01272 -0.03643 0.00788 N304 4 0.681870 0.179093 0.250127 11.00000 0.08567 0.03419 = 0.10846 0.00332 -0.03955 -0.00111 N310 4 0.515196 0.731880 0.476173 11.00000 0.07875 0.05426 = 0.07939 -0.00557 -0.03298 -0.00030 N311 4 0.415496 0.486614 0.456743 11.00000 0.09337 0.07106 = 0.13121 0.00860 -0.04797 -0.00960 C334 1 0.548003 0.872024 0.495703 11.00000 0.07341 0.05056 = 0.07066 -0.00269 -0.02015 -0.00693 C327 1 0.478505 0.598141 0.452554 11.00000 0.07984 0.04690 = 0.09412 0.00047 -0.04060 0.00118 C335 1 0.524853 0.891398 0.526898 11.00000 0.06700 0.04929 = 0.08578 0.00204 -0.02835 -0.00465 AFIX 43 H335 2 0.504007 0.852268 0.530702 11.00000 -1.20000 AFIX 0 C326 1 0.543699 0.787489 0.468606 11.00000 0.06833 0.05626 = 0.08172 -0.00355 -0.02695 -0.00516 N301 4 0.826081 -0.030362 0.405126 11.00000 0.08917 0.05746 = 0.15745 0.03081 -0.06704 -0.02504 C336 1 0.531389 0.967760 0.553220 11.00000 0.06384 0.06434 = 0.07783 0.00405 -0.02152 0.00294 AFIX 43 H336 2 0.515071 0.980227 0.574947 11.00000 -1.20000 AFIX 0 C325 1 0.511959 0.660482 0.448512 11.00000 0.08155 0.04626 = 0.09613 -0.00354 -0.04337 -0.00109 C307 1 0.690426 0.094848 0.247435 11.00000 0.06972 0.04060 = 0.09524 0.00365 -0.02842 -0.00595 N306 4 0.686546 0.503145 0.278185 11.00000 0.14823 0.03547 = 0.16415 -0.00080 0.01311 0.01219 C309 1 0.667245 0.042801 0.209366 11.00000 0.06328 0.04306 = 0.09515 0.00525 -0.02557 -0.00549 C308 1 0.704855 0.224716 0.283149 11.00000 0.06499 0.04566 = 0.10395 -0.00097 -0.01253 -0.00227 C306 1 0.738073 0.101217 0.310482 11.00000 0.06196 0.04067 = 0.09831 0.00213 -0.02173 -0.00414 C310 1 0.673081 -0.044235 0.203231 11.00000 0.08419 0.04526 = 0.11340 -0.00562 -0.04743 0.01016 AFIX 43 H310 2 0.693847 -0.074394 0.222757 11.00000 -1.20000 AFIX 0 C331 1 0.463407 0.592876 0.489587 11.00000 0.10080 0.05197 = 0.11669 0.01031 -0.04973 -0.02039 AFIX 43 H331 2 0.474227 0.627822 0.515341 11.00000 -1.20000 AFIX 0 C303 1 0.768678 0.055756 0.343652 11.00000 0.07550 0.04441 = 0.11175 0.00404 -0.04204 -0.00899 C311 1 0.648908 -0.090257 0.168499 11.00000 0.10380 0.04625 = 0.10087 -0.00290 -0.04788 0.00320 AFIX 43 H311 2 0.653172 -0.151934 0.165098 11.00000 -1.20000 AFIX 0 C324 1 0.562535 0.703994 0.414839 11.00000 0.07986 0.06059 = 0.09301 -0.00911 -0.02902 0.01376 C333 1 0.576331 0.931281 0.489823 11.00000 0.09785 0.08213 = 0.09172 -0.01781 0.00357 -0.02242 AFIX 43 H333 2 0.592410 0.920584 0.467645 11.00000 -1.20000 AFIX 0 N307 4 0.639863 0.655048 0.322949 11.00000 0.18877 0.05063 = 0.13186 -0.00096 0.03628 0.02760 C332 1 0.581930 1.008654 0.516567 11.00000 0.09698 0.06980 = 0.10293 -0.01960 0.00322 -0.03021 AFIX 43 H332 2 0.601444 1.050469 0.511711 11.00000 -1.20000 AFIX 0 C321 1 0.588296 0.686010 0.383246 11.00000 0.09952 0.05838 = 0.08699 0.00155 -0.01914 0.00917 C316 1 0.698651 0.321973 0.284236 11.00000 0.08675 0.04099 = 0.11143 -0.00073 -0.00953 0.00099 C304 1 0.791499 0.102187 0.378561 11.00000 0.09790 0.05232 = 0.11105 0.01794 -0.04680 -0.02015 AFIX 43 H304 2 0.787754 0.163964 0.382319 11.00000 -1.20000 AFIX 0 C330 1 0.431021 0.535519 0.491755 11.00000 0.09013 0.06396 = 0.12374 0.00442 -0.04451 -0.00399 AFIX 43 H330 2 0.420442 0.532533 0.518981 11.00000 -1.20000 AFIX 0 C302 1 0.774822 -0.032902 0.340832 11.00000 0.09375 0.03816 = 0.16454 0.00561 -0.07301 -0.00946 AFIX 43 H302 2 0.759476 -0.066890 0.317186 11.00000 -1.20000 AFIX 0 C305 1 0.820362 0.055219 0.408264 11.00000 0.10317 0.05822 = 0.13568 0.01814 -0.07285 -0.02251 AFIX 43 H305 2 0.836745 0.086939 0.432030 11.00000 -1.20000 AFIX 0 C315 1 0.721403 0.376582 0.314831 11.00000 0.11201 0.04220 = 0.18978 -0.01961 -0.03818 0.00217 AFIX 43 H315 2 0.741405 0.353418 0.338135 11.00000 -1.20000 AFIX 0 C313 1 0.638484 0.083696 0.178308 11.00000 0.12589 0.04151 = 0.15650 -0.01549 -0.08564 0.01614 AFIX 43 H313 2 0.633825 0.145470 0.180636 11.00000 -1.20000 AFIX 0 C329 1 0.430568 0.492777 0.420808 11.00000 0.12688 0.09754 = 0.16586 -0.04105 -0.05700 -0.05290 PART 4 AFIX 43 H329 2 0.418867 0.457675 0.395475 11.00000 -1.20000 AFIX 0 PART 0 C301 1 0.803444 -0.072751 0.372530 11.00000 0.10814 0.04910 = 0.21703 0.00477 -0.10118 -0.00700 AFIX 43 H301 2 0.806890 -0.135026 0.370493 11.00000 -1.20000 AFIX 0 C312 1 0.616243 0.034649 0.143524 11.00000 0.13224 0.04523 = 0.15103 0.00643 -0.08643 0.00231 AFIX 43 H312 2 0.597445 0.064691 0.121378 11.00000 -1.20000 AFIX 0 C322 1 0.622299 0.734015 0.384967 11.00000 0.15076 0.06676 = 0.12606 -0.02155 0.01590 -0.01973 AFIX 43 H322 2 0.627917 0.780608 0.406596 11.00000 -1.20000 AFIX 0 C314 1 0.714265 0.468265 0.310726 11.00000 0.13299 0.06102 = 0.20677 -0.04095 -0.00644 -0.02197 AFIX 43 H314 2 0.729770 0.507016 0.331939 11.00000 -1.20000 AFIX 0 C328 1 0.463072 0.546924 0.415036 11.00000 0.12890 0.10730 = 0.14189 -0.04353 -0.02439 -0.03504 AFIX 43 H328 2 0.473420 0.547957 0.387624 11.00000 -1.20000 AFIX 0 C320 1 0.580775 0.621996 0.350835 11.00000 0.13827 0.09563 = 0.15499 -0.04296 0.01806 -0.00673 AFIX 43 H320 2 0.557552 0.586712 0.348477 11.00000 -1.20000 AFIX 0 C319 1 0.606635 0.608123 0.321469 11.00000 0.18971 0.08254 = 0.17820 -0.04102 0.05206 -0.02508 AFIX 43 H319 2 0.600617 0.563046 0.299047 11.00000 -1.20000 AFIX 0 C318 1 0.665439 0.451296 0.250283 11.00000 0.19839 0.05417 = 0.15170 -0.01654 -0.02923 0.03231 AFIX 43 H318 2 0.645074 0.476189 0.227978 11.00000 -1.20000 AFIX 0 C323 1 0.648591 0.717192 0.356518 11.00000 0.13301 0.06788 = 0.17777 -0.01144 0.02916 -0.01313 AFIX 43 H323 2 0.672912 0.748826 0.360175 11.00000 -1.20000 AFIX 0 C317 1 0.670628 0.359831 0.250723 11.00000 0.17416 0.04417 = 0.12590 -0.00310 -0.04183 0.02166 AFIX 43 H317 2 0.655030 0.323841 0.228175 11.00000 -1.20000 AFIX 0 PART 2 I401 3 0.880996 -0.238330 0.418912 10.40142 0.10829 0.06986 = 0.37348 0.06132 -0.12075 -0.01393 ZN 5 0.866503 -0.095424 0.455890 10.40142 0.08055 0.05088 = 0.23578 0.02882 -0.09736 -0.01599 I402 3 0.841245 -0.064817 0.528568 10.40142 0.20175 0.22617 = 0.17719 0.10930 -0.10035 -0.10084 I405 3 0.615089 1.240263 0.559401 -21.00000 0.08559 0.04247 = 0.14050 -0.00394 -0.03212 0.00201 ZN43 5 0.579345 1.119923 0.596299 -21.00000 0.12119 0.04769 = 0.10971 -0.00413 -0.06014 0.01247 I406 3 0.522743 1.151088 0.636874 -21.00000 0.16889 0.12900 = 0.12770 -0.01592 -0.04348 0.06595 PART 1 I304 3 0.645569 0.676239 0.204125 10.51537 0.45302 0.09248 = 0.18693 0.06823 0.13635 0.13193 ZN32 5 0.683542 0.640591 0.283360 10.51537 0.26649 0.03052 = 0.17898 -0.00128 0.09766 0.01359 I303 3 0.747154 0.716262 0.318416 10.51537 0.23078 0.06357 = 0.37782 -0.08338 0.16843 -0.05589 PART 3 I501 3 0.901340 -0.230639 0.390733 10.05936 10.08000 I502 3 0.850558 -0.114794 0.507161 10.05936 10.08000 ZN51 5 0.877796 -0.107419 0.433752 10.05936 10.08000 I503 3 0.762046 0.688936 0.354720 10.04529 10.08000 I504 3 0.677596 0.709687 0.228088 10.04529 10.08000 ZN52 5 0.696489 0.644341 0.308217 10.04529 10.08000 HKLF 4 REM 2022ncs7200a_rc1_a.res in C2/c REM R1 = 0.0505 for 8597 Fo > 4sig(Fo) and 0.0763 for all 13821 data REM 614 parameters refined using 21 restraints END WGHT 0.0848 0.0000 REM Highest difference peak 0.733, deepest hole -0.659, 1-sigma level 0.078 Q1 1 0.5896 1.2356 0.5822 11.00000 0.05 0.73 Q2 1 0.8559 -0.2170 0.4587 11.00000 0.05 0.71 Q3 1 0.6222 1.1951 0.5824 11.00000 0.05 0.67 Q4 1 0.6537 1.2113 0.5486 11.00000 0.05 0.61 Q5 1 0.7755 0.6834 0.3390 11.00000 0.05 0.49 Q6 1 0.5237 1.1995 0.6606 11.00000 0.05 0.49 Q7 1 0.4998 1.1627 0.6499 11.00000 0.05 0.47 Q8 1 0.5109 1.1706 0.6584 11.00000 0.05 0.45 Q9 1 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527.34 19.78 -4 4 0 522.44 20.12 4 -4 0 524.77 19.81 -4 4 -1 1746.10 65.65 4 4 2 1975.17 74.09 -4 4 -2 2004.86 74.23 4 -4 2 1965.77 74.09 4 4 2 1976.00 74.24 4 4 3 18.45 2.23 -4 4 -3 17.63 2.17 4 -4 3 17.01 1.15 4 4 3 15.34 1.16 4 4 4 454.00 18.00 4 -4 4 473.42 18.00 4 -4 4 528.11 18.29 -4 4 -4 484.54 18.06 4 4 4 480.01 18.28 4 -4 5 110.39 4.46 4 -4 5 115.89 5.14 -4 4 -5 113.54 4.46 4 4 5 108.64 4.47 4 4 5 113.54 5.07 4 -4 6 240.80 8.43 4 4 6 235.86 7.80 4 -4 6 229.56 7.78 4 4 6 232.01 8.24 4 4 7 5.14 2.56 4 -4 7 6.90 1.36 4 -4 7 6.09 3.16 4 4 7 4.61 1.38 4 -4 8 137.23 5.50 4 -4 8 143.23 6.60 4 4 8 129.74 5.50 4 -4 9 209.10 9.12 4 -4 9 207.79 8.16 4 4 9 201.78 8.15 4 -4 10 1513.23 55.99 4 4 10 1468.58 55.98 4 -4 10 1459.32 56.50 4 -4 11 8.19 4.27 4 4 11 6.48 1.92 4 -4 11 9.73 2.01 4 -4 12 83.25 4.07 4 -4 12 83.30 5.80 4 4 12 89.58 4.76 4 4 12 79.18 4.05 4 -4 13 120.30 5.57 4 4 13 122.10 5.54 4 4 13 129.91 6.05 4 -4 14 13.73 2.41 4 4 14 10.26 2.33 4 4 14 11.66 3.06 4 -4 15 3.40 4.21 4 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5.79 -4 -8 12 140.98 6.06 4 -8 -12 156.91 6.12 -4 -8 12 156.04 6.65 -4 8 12 126.27 7.32 -4 -8 12 136.75 7.42 4 8 -12 141.34 6.60 4 -8 -12 140.62 6.13 4 -8 -11 15.26 2.22 -4 -8 11 23.80 3.08 -4 -8 11 19.13 2.29 -4 -8 11 19.96 3.83 -4 8 11 19.48 4.04 4 -8 -11 21.23 2.29 -4 -8 10 134.71 5.89 -4 -8 10 117.81 5.59 -4 8 10 142.46 6.86 -4 -8 10 147.36 6.67 4 -8 -10 138.24 5.57 -4 -8 10 126.93 5.82 -4 -8 9 30.15 2.81 -4 -8 9 27.23 2.53 -4 8 9 27.58 4.04 -4 -8 9 29.67 3.53 -4 -8 9 27.34 2.58 -4 -8 8 35.46 2.87 -4 8 8 43.51 4.32 -4 -8 8 46.31 3.75 -4 8 7 283.51 11.96 -4 8 6 809.99 31.31 -4 8 5 3.83 3.53 -4 8 4 162.12 7.49 -4 8 3 191.72 8.41 -4 8 2 16.71 3.13 -4 8 1 1154.47 43.79 -4 8 0 318.55 12.58 -4 8 -1 1988.55 74.84 -4 8 -2 1319.13 49.72 4 -8 5 98.14 5.10 4 -8 6 137.69 6.34 4 8 6 127.73 6.10 4 -8 7 1152.02 41.98 4 8 7 1173.66 41.87 4 -8 7 1044.52 41.43 4 -8 8 1020.22 39.01 4 8 8 1012.63 38.86 4 -8 9 117.07 5.46 4 -8 9 122.11 6.34 4 8 9 106.00 5.83 4 -8 10 74.97 4.29 4 -8 10 69.77 5.29 4 8 10 74.23 4.50 -4 -8 -10 68.72 3.25 4 -8 10 66.02 3.92 4 -8 11 8.55 3.29 4 -8 11 8.83 4.21 4 8 11 7.46 3.26 4 -8 11 9.36 2.80 -4 -8 -11 10.74 1.79 4 -8 12 156.94 7.22 4 -8 12 157.02 6.39 4 -8 12 143.41 8.19 -4 -8 -12 151.86 6.31 4 -8 12 156.49 6.92 4 -8 13 331.79 13.01 4 -8 13 317.54 12.27 4 -8 13 315.47 13.95 -4 -8 -13 313.68 12.27 4 -8 13 304.02 12.75 4 -8 14 28.27 4.42 4 -8 14 28.74 2.34 4 -8 14 25.59 4.45 4 -8 14 23.25 5.17 -4 -8 -14 25.13 2.31 4 -8 14 24.97 3.64 4 -8 15 0.66 4.51 4 -8 15 1.15 1.96 4 -8 15 5.55 4.50 4 -8 15 -0.91 4.80 4 -8 15 0.32 3.58 -4 -8 -15 1.01 2.05 4 -8 16 40.87 5.17 4 -8 16 36.88 2.50 -4 -8 -16 34.67 2.75 4 -8 17 1.73 5.03 4 -8 17 -0.73 1.90 4 -8 17 1.30 3.97 -4 -8 -17 2.55 2.28 4 -8 18 13.35 5.32 4 -8 18 21.03 2.12 4 -8 18 14.53 4.18 -4 -8 -18 15.51 2.64 4 -8 19 74.53 3.52 -4 -8 -19 67.74 4.02 4 -8 19 62.89 5.27 4 -8 20 11.12 1.96 4 -8 20 13.13 4.73 4 -8 20 11.70 4.06 -4 -8 -20 12.41 2.77 4 -8 21 1.96 4.33 -4 -8 -21 3.38 2.84 4 -8 21 3.83 3.82 4 -8 22 26.67 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3.85 1.30 -11 5 21 1.89 2.29 -11 -5 21 3.62 2.44 -11 5 21 6.08 3.64 11 -5 -21 4.79 3.66 -11 5 20 6.14 2.37 -11 -5 20 8.55 2.50 -11 5 20 2.31 3.65 11 -5 -20 4.00 3.55 -11 -5 19 63.12 5.79 -11 5 19 58.04 3.65 -11 -5 19 56.34 3.76 -11 5 19 57.78 4.96 11 -5 -19 63.25 4.40 -11 -5 18 10.77 4.64 -11 5 18 5.70 2.31 -11 -5 18 14.74 2.53 -11 5 18 12.70 4.01 11 -5 -18 9.59 3.29 -11 -5 17 25.54 4.77 -11 5 17 21.13 2.57 -11 -5 17 21.30 2.69 -11 5 17 20.97 4.14 -11 -5 16 11.46 4.33 -11 5 16 11.90 2.38 -11 -5 16 12.47 2.44 -11 5 16 8.37 3.97 -11 -5 15 16.13 4.04 11 -5 -15 16.52 3.14 -11 -5 14 21.63 3.97 11 -5 -14 17.61 3.10 -11 -5 13 115.01 6.22 -11 -5 12 4.03 3.23 -11 -5 12 8.58 1.71 -11 5 12 6.46 3.68 -11 -5 11 12.38 3.23 -11 5 11 11.00 3.82 -11 5 10 263.19 11.34 -11 -5 10 269.49 10.99 -11 5 9 161.53 7.68 -11 -5 9 160.01 7.07 -11 5 8 33.05 4.16 -11 -5 8 36.53 3.15 11 5 -8 28.62 5.48 11 -5 -8 37.77 6.70 -11 5 7 750.44 27.90 11 5 -7 700.65 28.17 11 -5 -7 695.97 28.57 11 -5 -6 110.99 6.73 -11 5 6 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2.14 11 5 11 17.14 1.42 11 5 12 40.69 2.84 11 5 12 40.21 1.94 11 -5 12 40.18 1.95 11 -5 12 47.77 5.44 11 -5 12 41.59 2.92 11 5 12 45.84 2.93 11 5 12 41.44 2.11 -11 -5 -12 42.86 2.26 11 5 13 118.57 5.19 11 -5 13 121.69 4.69 11 -5 13 123.63 7.00 11 5 13 124.13 5.50 11 -5 13 123.60 5.55 -11 -5 -13 122.22 4.88 11 5 13 117.03 4.78 11 5 14 18.27 2.52 11 -5 14 24.55 1.51 11 -5 14 21.08 4.94 11 5 14 21.87 2.64 11 -5 14 22.88 2.78 -11 -5 -14 24.53 2.01 11 5 14 21.10 1.69 11 -5 14 17.39 2.68 11 5 15 189.62 7.51 11 -5 15 183.75 7.12 11 -5 15 165.33 8.71 11 -5 15 191.25 8.10 11 5 15 197.76 8.02 -11 -5 -15 198.34 7.35 11 5 16 36.47 3.01 11 -5 16 42.89 2.21 11 -5 16 46.94 5.03 11 -5 16 47.41 3.67 11 5 16 44.80 3.51 -11 -5 -16 44.07 2.75 11 5 17 107.15 4.95 11 -5 17 108.36 4.42 11 -5 17 98.39 6.41 11 5 17 99.84 5.52 11 -5 17 107.99 5.70 -11 -5 -17 111.09 4.85 11 5 18 2.88 2.38 11 -5 18 1.71 4.35 11 -5 18 2.99 1.35 11 5 18 0.59 2.75 11 -5 18 1.71 2.96 -11 -5 -18 2.10 2.24 11 -5 18 1.50 2.96 11 5 19 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47.93 3.26 -11 -9 8 56.20 3.46 -11 9 8 45.93 4.98 -11 -9 8 52.90 4.15 -11 -9 8 55.84 3.04 11 -9 -8 37.78 3.50 11 9 -8 46.87 3.62 11 -9 -7 20.44 2.38 -11 -9 7 20.03 2.45 -11 -9 7 22.79 2.92 -11 9 7 21.45 4.38 11 -9 -7 14.09 2.85 11 9 -7 17.66 2.95 -11 -9 6 45.94 2.94 11 -9 -6 46.85 2.99 -11 -9 6 50.35 3.62 -11 9 6 50.84 4.81 11 9 -6 51.15 3.46 11 -9 -5 26.03 2.49 -11 -9 5 35.28 3.41 -11 9 5 34.07 4.39 11 9 -5 31.26 3.00 11 -9 -4 5.35 2.00 -11 -9 4 7.17 3.18 -11 9 4 10.01 3.98 11 9 -4 6.60 2.68 -11 -9 3 29.61 3.75 -11 9 3 41.45 4.31 11 9 -3 35.41 3.08 -11 9 2 73.88 4.76 11 9 -2 65.79 3.83 -11 -9 1 6.23 3.70 -11 9 1 7.31 3.34 11 9 -1 7.71 2.72 11 -9 0 17.04 2.15 11 -9 0 14.25 2.30 -11 -9 0 13.61 3.86 11 9 0 12.68 2.74 11 -9 1 1.02 2.07 11 -9 1 3.67 2.20 -11 -9 -1 2.72 3.90 11 9 1 2.55 2.73 11 -9 2 209.63 8.37 11 -9 2 200.67 8.47 11 9 2 216.35 8.58 11 -9 3 61.40 3.36 11 -9 3 60.09 3.44 11 -9 4 84.35 4.09 11 -9 5 75.81 3.85 11 -9 6 303.40 11.40 -11 -9 -6 282.32 11.16 11 -9 6 286.39 11.66 11 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2.34 12 8 -28 1.07 3.89 12 8 -27 -0.17 4.11 12 8 -26 0.38 4.21 12 8 -25 0.20 4.50 12 -8 -24 -0.37 2.21 12 8 -24 -2.79 4.61 12 -8 -24 -2.27 4.03 12 8 -23 -2.04 4.78 -12 8 22 15.13 3.88 12 8 -22 19.34 5.11 -12 -8 21 5.40 5.09 -12 8 21 -1.64 3.71 12 8 -21 -8.29 5.00 -12 -8 20 6.96 5.14 12 -8 -20 4.53 4.10 12 8 -20 2.61 4.91 -12 -8 19 1.74 1.51 12 -8 -19 -0.75 3.98 12 8 -19 4.86 4.84 -12 -8 18 13.00 1.80 -12 -8 18 12.77 5.30 -12 8 18 9.78 4.18 12 8 -18 19.18 4.83 12 -8 -18 12.08 4.03 -12 -8 17 91.14 3.96 -12 -8 17 84.73 6.71 12 -8 -17 89.30 5.48 12 8 -17 93.76 6.03 -12 -8 16 17.77 1.96 -12 -8 16 17.43 4.82 -12 8 16 16.48 4.19 12 -8 -16 11.20 3.70 12 8 -16 18.66 4.48 -12 -8 15 109.84 4.68 -12 -8 15 105.53 6.78 -12 8 15 89.11 6.33 12 -8 -15 110.37 5.78 12 8 -15 105.08 6.18 -12 -8 14 39.12 2.63 -12 -8 14 43.42 4.85 -12 8 14 35.41 4.74 12 8 -14 43.28 4.41 12 -8 -14 42.76 3.91 -12 -8 13 0.99 3.53 -12 -8 13 -0.75 1.99 -12 -8 13 0.12 3.79 -12 8 13 -1.24 4.02 12 8 -13 -1.89 3.67 12 -8 -13 -2.02 3.18 -12 -8 12 1.52 3.28 -12 -8 12 2.07 2.06 -12 -8 12 10.32 3.74 -12 8 12 2.33 4.02 -12 -8 12 6.16 2.59 12 8 -12 1.71 3.48 12 -8 -12 5.47 3.08 -12 -8 11 10.26 3.04 -12 -8 11 11.63 2.22 -12 -8 11 8.45 3.50 -12 8 11 11.16 4.18 12 -8 -11 12.47 3.09 12 8 -11 10.80 3.34 -12 -8 11 14.33 2.57 -12 -8 10 6.16 2.74 -12 -8 10 6.83 2.25 -12 -8 10 6.73 3.32 -12 8 10 9.88 4.19 12 -8 -10 7.01 2.93 -12 -8 10 7.75 2.32 12 8 -10 6.61 3.14 -12 -8 9 307.54 12.01 -12 -8 9 323.17 12.06 -12 8 9 304.20 13.18 -12 -8 9 312.87 12.69 12 -8 -9 277.79 12.21 12 8 -9 303.70 12.23 -12 -8 8 124.31 5.66 -12 8 8 140.01 7.25 -12 -8 8 140.68 6.36 12 8 -8 127.68 5.86 12 -8 -8 114.67 5.86 -12 -8 7 74.03 4.20 -12 8 7 85.28 5.72 12 8 -7 80.56 4.25 -12 -8 6 30.60 3.16 12 -8 -6 28.65 2.40 -12 8 6 28.76 4.55 12 8 -6 26.21 2.93 12 -8 -5 1.65 1.90 -12 -8 5 0.13 2.97 -12 8 5 5.26 4.14 12 8 -5 -0.64 2.53 -12 -8 4 17.61 3.33 -12 8 4 20.24 4.24 12 8 -4 15.61 2.70 -12 -8 3 294.07 12.15 -12 8 3 322.14 12.81 12 8 -3 296.31 11.83 -12 -8 2 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12 -8 23 3.52 2.37 12 8 24 0.56 1.08 -12 -8 -24 6.61 4.27 12 8 25 1.74 1.00 12 8 26 2.79 0.91 12 8 27 1.05 0.78 12 8 28 1.24 0.67 -12 -10 29 -1.21 1.55 12 10 -29 -2.28 2.76 12 10 -28 -0.25 3.09 -12 -10 28 0.15 1.81 -12 -10 27 2.65 2.01 12 10 -27 1.74 3.32 -12 -10 26 -2.97 2.23 12 10 -26 7.30 3.44 -12 -10 25 -2.75 2.48 12 10 -25 -1.31 3.65 -12 -10 24 10.22 2.79 12 10 -24 15.17 3.91 12 -10 -23 -0.26 2.13 -12 -10 23 5.95 2.93 12 -10 -23 4.64 3.99 12 10 -23 -1.26 3.84 -12 -10 22 -0.07 1.27 12 -10 -22 -0.43 2.39 12 -10 -22 -0.28 4.07 -12 -10 22 2.90 3.10 -12 -10 21 -0.34 1.38 12 -10 -21 0.78 2.61 -12 -10 21 0.40 3.28 12 -10 -21 0.35 4.06 12 10 -21 -2.92 4.13 -12 -10 20 5.17 1.51 12 -10 -20 7.80 2.86 -12 -10 20 1.21 3.49 12 -10 -20 8.93 4.14 12 10 -20 5.49 4.17 -12 -10 19 1.67 1.59 12 -10 -19 0.42 2.98 12 -10 -19 2.71 4.05 -12 -10 19 7.41 3.59 12 10 -19 5.71 4.17 12 -10 -18 3.10 3.23 -12 -10 18 3.82 1.71 -12 -10 18 -7.36 5.22 -12 10 18 3.02 3.63 12 10 -18 10.73 4.21 -12 -10 18 3.57 3.56 12 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3 84.36 5.40 22 -4 3 76.40 3.77 22 4 3 79.73 4.10 22 -4 3 77.23 4.98 22 4 4 20.58 1.35 22 -4 4 19.43 1.35 22 4 4 19.48 1.47 22 4 4 22.28 4.07 22 -4 4 25.69 4.40 22 4 4 22.32 2.28 22 -4 4 17.43 1.84 22 -4 4 18.87 3.47 22 4 5 15.66 1.25 22 -4 5 15.93 1.27 22 4 5 14.31 1.37 22 4 5 13.92 1.51 22 -4 5 14.33 1.61 22 -4 5 14.58 1.72 22 -4 5 14.95 3.33 22 4 5 13.78 2.13 22 4 6 198.55 7.27 22 -4 6 194.39 7.26 22 4 6 189.14 7.31 22 4 6 179.60 7.36 22 -4 6 186.69 7.41 22 -4 6 176.24 7.39 22 4 6 171.09 7.56 22 4 7 106.75 4.32 22 -4 7 105.97 4.32 22 4 7 105.78 4.44 22 -4 7 104.51 4.50 22 4 7 110.61 4.40 22 -4 7 108.51 4.50 22 4 7 103.50 4.68 22 4 8 205.14 7.72 22 -4 8 199.19 7.71 22 4 8 197.90 7.76 22 4 8 198.17 7.80 22 -4 8 198.62 7.84 22 -4 8 194.48 7.82 22 4 8 193.66 7.98 22 4 9 83.95 3.53 22 -4 9 84.25 3.54 22 4 9 79.64 3.58 22 4 9 86.95 3.67 22 -4 9 86.87 3.72 22 -4 9 87.16 3.73 22 4 9 81.68 3.89 22 4 10 0.34 1.16 22 -4 10 1.25 1.19 22 4 10 0.16 1.44 22 -4 10 0.25 1.54 22 4 10 -0.05 1.28 22 -4 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22 -6 -4 103.60 3.90 22 6 -4 87.64 5.10 22 -6 -4 82.89 5.48 -22 6 4 88.12 6.07 -22 -6 4 68.70 4.77 22 6 -4 88.47 5.42 22 -6 -4 86.27 5.98 22 -6 -3 -0.26 2.29 22 6 -3 1.17 3.05 22 -6 -3 1.75 3.35 22 6 -3 0.08 0.95 22 -6 -3 1.21 0.96 22 6 -3 -2.43 2.73 22 -6 -3 1.72 3.16 -22 6 3 4.41 4.22 22 -6 -3 -3.20 4.28 22 6 -3 3.50 3.64 22 -6 -2 53.68 3.35 22 -6 -2 60.36 4.35 22 6 -2 57.78 4.11 22 6 -2 57.58 2.45 22 -6 -2 57.85 2.46 22 6 -2 52.79 3.80 22 -6 -2 59.61 4.26 -22 6 2 47.86 5.06 22 6 -2 50.64 4.48 22 -6 -2 52.30 4.94 22 -6 -1 -0.28 2.15 22 6 -1 1.11 3.45 22 -6 -1 -0.93 3.86 22 -6 -1 2.43 0.94 22 6 -1 1.42 0.94 22 6 -1 3.27 2.64 22 -6 -1 1.73 3.12 -22 6 1 5.55 4.20 22 -6 -1 -0.22 4.19 22 6 -1 0.17 3.70 22 -6 0 10.92 2.26 22 6 0 17.79 3.73 22 -6 0 13.01 4.09 22 6 0 17.30 1.21 22 -6 0 18.62 1.22 22 -6 0 8.25 3.18 -22 6 0 10.15 4.30 22 -6 0 15.82 4.19 22 6 0 11.99 3.84 22 6 1 3.10 3.90 22 -6 1 7.46 4.27 22 -6 1 4.62 2.09 22 6 1 6.91 1.04 22 -6 1 5.70 1.02 -22 6 -1 5.38 4.33 22 -6 1 3.65 3.96 22 6 1 5.61 2.20 22 6 1 2.89 3.79 22 6 2 34.88 2.00 22 -6 2 31.21 2.58 22 -6 2 44.68 4.81 22 6 2 38.33 1.80 22 -6 2 37.28 1.80 -22 6 -2 27.54 4.77 22 -6 2 35.45 4.29 22 6 2 35.68 2.73 22 6 3 0.63 0.96 22 -6 3 1.05 0.97 22 6 3 -1.12 1.26 22 -6 3 -0.27 1.44 22 6 3 0.95 1.17 22 6 3 -0.39 2.05 22 -6 3 4.84 3.64 22 -6 4 11.91 1.17 22 6 4 15.20 1.16 22 6 4 14.47 1.46 22 -6 4 13.19 1.62 22 6 4 13.26 1.36 22 -6 4 16.50 3.57 22 6 4 15.31 2.14 22 6 5 79.92 3.27 22 -6 5 79.33 3.28 22 6 5 77.55 3.37 22 6 5 79.44 3.44 22 -6 5 81.33 3.55 22 6 5 76.88 3.83 22 -6 5 76.06 4.68 22 6 6 155.13 5.97 22 -6 6 156.08 5.99 22 6 6 153.53 6.05 22 6 6 146.84 6.08 22 -6 6 151.94 6.16 22 6 6 150.75 6.36 22 6 7 9.26 1.16 22 -6 7 12.56 1.22 22 6 7 11.50 1.47 22 -6 7 11.92 1.64 22 6 7 11.56 1.38 22 6 7 11.30 2.00 22 6 8 37.00 1.78 22 -6 8 35.44 1.79 22 6 8 30.62 1.90 22 6 8 30.15 1.96 22 -6 8 32.11 2.10 -22 -6 -8 33.27 2.41 22 6 8 27.76 2.38 22 6 9 98.67 4.10 22 -6 9 98.99 4.12 22 6 9 96.38 4.18 22 6 9 101.53 4.24 22 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5 3 9.52 2.40 25 -5 3 8.05 3.91 25 5 4 8.38 1.11 25 -5 4 8.18 1.12 25 5 4 9.44 1.51 25 -5 4 6.54 1.69 25 -5 4 12.39 3.73 25 5 4 9.17 2.28 25 5 5 2.05 1.06 25 -5 5 1.99 1.07 25 5 5 1.64 1.47 25 -5 5 2.56 1.66 25 5 5 2.32 2.15 25 5 6 2.56 1.07 25 -5 6 1.50 1.10 25 5 6 1.87 1.45 25 5 6 2.73 1.30 25 -5 6 3.60 1.68 25 5 6 1.26 2.08 25 5 7 82.21 3.48 25 -5 7 78.97 3.48 25 5 7 83.38 3.58 25 5 7 83.93 3.67 25 -5 7 84.50 3.80 -25 -5 -7 93.36 3.94 25 5 7 85.31 4.06 25 5 8 0.02 1.15 25 -5 8 -0.75 1.18 25 5 8 0.37 1.49 25 -5 8 1.86 1.67 25 5 8 0.64 1.33 25 5 8 0.77 2.02 25 5 9 248.01 9.60 25 -5 9 240.94 9.61 25 5 9 258.52 9.72 25 5 9 241.16 9.66 25 -5 9 266.52 9.80 25 5 9 264.73 10.72 25 5 9 246.99 9.90 25 5 10 0.22 1.16 25 -5 10 0.46 1.19 25 5 10 0.40 1.54 25 -5 10 0.58 1.73 25 5 10 -1.64 3.96 25 5 10 -0.60 1.35 25 5 10 0.36 1.99 25 5 11 0.79 1.16 25 -5 11 1.30 1.20 25 5 11 2.06 3.82 25 5 11 -0.05 1.31 25 5 11 0.21 1.92 25 5 12 11.11 1.30 25 -5 12 11.75 1.33 25 5 12 13.84 3.73 25 5 12 10.57 1.40 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4.37 28 6 -4 2.80 4.58 28 -6 -4 3.58 4.75 -28 -6 3 -0.77 2.93 28 -6 -3 4.81 2.35 28 6 -3 3.25 4.85 28 -6 -3 6.70 5.29 28 6 -3 2.46 1.20 -28 6 3 9.69 4.33 28 6 -3 0.57 2.89 28 6 -3 6.77 4.47 28 -6 -3 3.69 4.72 -28 -6 2 22.30 3.42 28 6 -2 32.15 5.17 28 -6 -2 24.28 5.71 28 -6 -2 20.41 2.48 28 6 -2 23.21 1.55 28 -6 -2 24.50 1.57 -28 6 2 13.70 4.56 28 6 -2 18.82 3.13 28 -6 -2 20.15 4.83 28 6 -1 2.14 1.11 28 -6 -1 1.64 1.14 28 -6 -1 1.19 5.65 28 6 -1 1.43 2.81 28 -6 -1 2.47 4.54 28 6 0 0.94 1.05 28 -6 0 1.59 1.09 28 6 0 1.19 1.46 28 -6 0 0.86 1.68 28 6 0 1.72 2.64 28 -6 0 0.06 4.44 28 6 1 2.12 1.03 28 -6 1 2.12 1.07 28 6 1 0.76 1.49 28 -6 1 1.15 1.67 28 -6 1 1.90 4.23 28 6 1 1.05 2.56 28 6 2 35.57 1.78 28 -6 2 37.75 1.82 28 6 2 31.00 2.09 28 -6 2 32.41 2.32 28 6 2 28.91 2.94 28 -6 3 2.83 1.06 28 6 3 1.76 1.01 28 6 3 0.10 1.44 28 -6 3 1.09 1.70 28 6 3 0.32 2.33 28 6 4 7.58 1.09 28 -6 4 10.60 1.17 28 6 4 8.92 1.52 28 -6 4 7.54 1.73 28 6 4 7.68 2.29 28 6 5 4.58 1.05 28 -6 5 3.21 1.08 28 6 5 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5.72 3.43 28 -8 -1 4.46 2.34 28 -8 -1 4.29 4.27 28 8 -1 4.29 2.35 -28 -8 0 -0.06 3.58 28 8 0 2.90 2.23 28 -8 0 0.97 4.10 -28 -8 -1 12.67 3.82 28 8 1 11.26 2.26 28 -8 1 6.11 3.92 -28 -8 -2 18.77 3.98 28 8 2 19.83 2.32 28 -8 2 21.30 3.90 -28 -8 -3 -0.06 3.92 28 8 3 4.72 2.03 -28 -8 -4 24.82 4.18 -28 -8 -4 27.12 2.11 28 8 4 29.26 2.37 -28 -8 -5 8.91 1.76 28 8 5 8.55 1.96 -28 -8 -6 4.11 1.74 28 8 6 2.61 1.80 -28 -8 -7 -0.13 1.76 28 8 7 0.68 4.00 28 8 7 -0.15 1.75 28 8 8 10.71 3.93 28 8 8 8.46 1.76 -28 -8 -8 9.87 1.86 28 8 9 1.89 3.54 -28 -8 -9 1.93 1.86 28 8 9 1.79 1.66 28 8 10 11.01 3.37 28 8 10 9.70 1.76 28 8 11 2.83 3.06 28 8 12 4.10 2.78 28 8 13 13.63 2.60 28 8 14 5.31 2.31 28 8 15 22.39 2.28 -28 -8 -16 4.95 2.47 28 8 16 4.57 1.77 28 -10 -21 -0.07 2.15 28 10 -21 4.90 3.46 28 -10 -21 1.43 2.41 28 -10 -20 1.46 2.41 28 10 -20 0.05 3.67 28 -10 -20 -1.25 2.68 28 -10 -19 1.59 2.59 28 10 -19 -1.98 3.88 28 -10 -19 -2.05 2.83 28 10 -18 6.19 4.02 28 -10 -18 -2.99 3.04 28 10 -17 -2.31 4.05 28 -10 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1.11 40 -4 -9 1.39 1.20 40 4 -9 1.78 1.99 40 4 -8 0.49 1.09 40 -4 -8 0.56 1.20 40 4 -7 -0.78 1.10 40 -4 -7 0.65 1.21 40 4 -6 1.14 1.09 40 -4 -6 -1.21 1.22 40 4 -5 0.49 1.09 40 -4 -5 0.73 1.19 40 4 -4 0.44 1.08 40 -4 -4 -0.16 1.18 40 4 -3 1.26 1.08 40 -4 -3 1.81 1.19 41 1 -10 -0.13 1.24 41 1 -10 -0.40 1.80 41 1 -9 -1.15 1.27 41 1 -9 -2.24 1.75 41 1 -8 1.70 1.28 41 1 -8 3.67 1.72 41 1 -7 -0.16 1.28 41 1 -7 2.90 1.66 41 1 -6 0.33 1.27 41 1 -6 1.86 1.66 41 1 -5 1.20 1.26 41 1 -5 0.68 1.60 41 1 -4 -0.80 1.24 41 1 -4 3.94 1.54 41 1 -3 1.16 1.22 41 1 -3 0.60 1.46 0 0 0 0.00 0.00 TITL 2022ncs7200a_RC1 in C2/c REM C2/c (#15 in standard setting) CELL 1.54184 34.309411 15.082340 29.858282 90.0000 100.5383 90.0000 ZERR 8.00 0.000859 0.000334 0.000958 0.0000 0.0029 0.0000 LATT 7 SYMM -x, y,-z+1/2 SFAC C H N O Zn I UNIT 624.00 640.00 96.00 48.00 24.00 48.00 REM CrysAlisPro recorded range (K): Min=100.0; max=100.0; aver:100.0 TEMP -173 SIZE 0.05 0.08 0.11 TREF HKLF 4 END _computing_structure_solution 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12 0 -6.9204 0.7169 30 12 1 -2.2861 -2.1424 30 12 2 -0.4451 0.1065 31 1 0 2.0653 -0.8338 31 1 1 -2.0379 -3.4856 31 1 2 -3.5678 0.0988 31 1 3 3.4480 -1.0585 31 1 4 -2.8174 -1.6251 31 1 5 -1.2646 0.6418 31 1 6 -1.7669 -0.8912 31 1 7 2.0523 1.3315 31 1 8 0.4409 -0.8135 31 1 9 -0.7012 1.5796 31 1 10 0.7280 1.2041 31 1 11 -2.2196 2.9986 31 1 12 -5.8759 0.3825 31 1 13 3.7053 0.2942 31 1 14 3.2720 2.5385 31 1 15 0.6669 -1.1485 31 1 16 -3.6330 4.4875 31 1 17 0.9025 -0.4818 31 1 18 -1.9864 3.3065 31 3 0 -2.2203 -1.1878 31 3 1 -3.5629 -2.0365 31 3 2 0.3183 1.0151 31 3 3 -1.6632 -2.9207 31 3 4 -0.1193 -0.0448 31 3 5 -1.6335 -2.1468 31 3 6 0.6022 -1.4712 31 3 7 1.6603 -0.9216 31 3 8 2.5696 0.8728 31 3 9 -0.4957 -1.7230 31 3 10 5.0861 0.8688 31 3 11 4.4494 -0.8912 31 3 12 -3.4328 -0.0980 31 3 13 0.4439 -0.4030 31 3 14 1.4905 0.4015 31 3 15 0.7464 0.1861 31 3 16 1.7119 1.5374 31 3 17 -1.9888 0.2439 31 5 0 2.9137 -0.1530 31 5 1 -1.7335 0.5724 31 5 2 1.8538 0.8308 31 5 3 6.8541 -0.4346 31 5 4 -1.7711 0.0244 31 5 5 0.7560 -0.5742 31 5 6 -0.5043 -0.0196 31 5 7 -5.1242 -0.5744 31 5 8 -0.4810 -0.1631 31 5 9 0.9180 0.0093 31 5 10 2.1519 -0.7627 31 5 11 0.2922 -0.4933 31 5 12 -1.7011 -1.3155 31 5 13 1.6301 0.3663 31 5 14 3.6408 -0.6847 31 5 15 2.4926 0.8287 31 5 16 1.4979 -1.1957 31 7 0 0.0281 0.4466 31 7 1 -0.1346 -0.5863 31 7 2 -7.3300 0.7035 31 7 3 -3.8467 0.5447 31 7 4 -1.9555 0.6080 31 7 5 -0.1367 0.4901 31 7 6 7.0187 0.1466 31 7 7 -1.6078 -0.2195 31 7 8 -1.0297 -0.5436 31 7 9 0.0073 -0.7097 31 7 10 2.0986 0.0345 31 7 11 6.1455 -0.7268 31 7 12 6.1604 -1.7516 31 7 13 -0.4525 -1.6998 31 7 14 -7.1101 -0.8736 31 9 0 -4.5424 0.0144 31 9 1 -6.6805 0.5208 31 9 2 2.1626 -0.5838 31 9 3 -5.4783 0.2937 31 9 4 -11.1170 -0.5540 31 9 5 4.4987 0.5394 31 9 6 -4.5635 0.2345 31 9 7 -3.4137 1.0069 31 9 8 -5.7606 -0.2144 31 9 9 2.2636 0.6733 31 9 10 1.5318 -0.4879 31 11 0 -0.4105 0.7731 31 11 1 4.5111 0.6690 31 11 2 2.9964 0.2745 31 11 3 -8.2552 -0.6649 31 11 4 -4.8887 -1.0913 32 0 0 5.3249 3.6805 32 0 2 -7.4574 -9.6243 32 0 4 -2.8433 -0.0126 32 0 6 0.8507 1.4012 32 0 8 2.1982 -6.5511 32 0 10 2.7100 -3.4018 32 0 12 6.1847 3.8731 32 0 14 -0.4894 2.4242 32 0 16 -2.0039 -0.3982 32 2 0 10.4598 -0.0245 32 2 1 -2.0285 0.9343 32 2 2 0.7628 -1.2863 32 2 3 -0.2518 -0.8665 32 2 4 2.9879 0.7493 32 2 5 -2.1151 -0.2451 32 2 6 -0.5304 1.5666 32 2 7 -1.5267 -2.1797 32 2 8 7.3053 0.5399 32 2 9 2.7032 -2.5535 32 2 10 -1.7375 0.7436 32 2 11 2.5041 -1.1836 32 2 12 1.7781 0.3491 32 2 13 -0.3131 -1.0142 32 2 14 2.3846 0.0041 32 2 15 1.4364 1.9488 32 2 16 -1.5129 -0.5350 32 4 0 1.1844 -0.0068 32 4 1 4.8027 1.2538 32 4 2 -1.4744 -1.5907 32 4 3 -4.0123 -0.6982 32 4 4 -4.2127 -0.3636 32 4 5 2.1245 -0.0844 32 4 6 -4.3446 0.5432 32 4 7 -0.4737 -0.0387 32 4 8 -1.2057 -1.2431 32 4 9 1.0298 -0.1662 32 4 10 -0.7811 0.1955 32 4 11 7.1191 0.5141 32 4 12 3.3621 0.4770 32 4 13 -4.0355 -0.3175 32 4 14 1.5893 1.1374 32 4 15 -2.1755 0.2441 32 6 0 -2.4495 0.9739 32 6 1 -5.0421 0.0272 32 6 2 3.6395 -1.1183 32 6 3 0.2796 -0.1360 32 6 4 0.3657 -0.4473 32 6 5 -2.3053 0.0686 32 6 6 2.4995 0.9241 32 6 7 -0.8686 0.2963 32 6 8 -1.5321 -0.5462 32 6 9 -2.1833 -0.2645 32 6 10 0.7914 -0.8782 32 6 11 2.1654 0.2099 32 6 12 -3.7219 0.8847 32 6 13 -3.1801 1.7219 32 6 14 -6.6527 2.1254 32 8 0 -4.9882 0.4281 32 8 1 5.5070 0.4601 32 8 2 0.5261 -0.0962 32 8 3 1.2017 -0.7520 32 8 4 2.0002 -0.2495 32 8 5 -3.5309 -1.0401 32 8 6 -2.7334 0.4177 32 8 7 -0.5802 0.6259 32 8 8 0.4795 -0.9431 32 8 9 -2.2314 0.3248 32 8 10 7.1160 0.9454 32 10 0 6.6292 1.4696 32 10 1 2.6444 0.2818 32 10 2 3.5882 1.6204 32 10 3 6.8018 -0.6192 32 10 4 2.5396 1.2683 32 10 5 -1.6721 -2.3147 33 1 0 -2.6395 1.0937 33 1 1 0.9051 -1.5408 33 1 2 2.2262 -1.4566 33 1 3 2.8909 -0.2319 33 1 4 -5.0506 -1.9526 33 1 5 -0.7873 0.5943 33 1 6 0.1230 -2.2201 33 1 7 1.0546 0.3211 33 1 8 1.5486 0.2264 33 1 9 -1.3557 0.4482 33 1 10 1.3959 0.6178 33 1 11 -0.8044 0.3559 33 1 12 1.5042 -1.3180 33 1 13 3.2632 -0.8251 33 1 14 2.8436 0.1350 33 1 15 1.3762 -0.1886 33 3 0 0.5312 -0.0066 33 3 1 4.7210 1.3367 33 3 2 2.0504 1.8057 33 3 3 4.5480 0.7621 33 3 4 -0.2678 -0.9279 33 3 5 -2.0053 1.3770 33 3 6 0.6027 -1.8679 33 3 7 -1.6535 1.2854 33 3 8 -0.5427 -0.6817 33 3 9 -6.8328 0.3292 33 3 10 -5.2870 -0.5117 33 3 11 2.7961 0.0169 33 3 12 -3.0016 -0.9016 33 3 13 1.2598 -0.1997 33 3 14 -5.9990 0.5839 33 3 15 1.5338 1.7387 33 5 0 -0.1401 1.2851 33 5 1 -7.6869 0.1545 33 5 2 6.1781 1.2625 33 5 3 0.3402 0.2431 33 5 4 -2.1551 0.8609 33 5 5 -0.6827 0.2965 33 5 6 5.7329 1.0880 33 5 7 -3.0387 0.0151 33 5 8 1.7833 0.5704 33 5 9 3.1220 0.2241 33 5 10 2.2012 0.7261 33 5 11 -3.1245 0.1870 33 5 12 -2.4126 0.3686 33 5 13 -3.6595 0.2862 33 7 0 4.6010 0.8347 33 7 1 2.6110 0.2587 33 7 2 6.1570 1.0430 33 7 3 1.2345 0.4842 33 7 4 -2.4423 0.7250 33 7 5 1.3065 -0.3136 33 7 6 -2.7014 0.3954 33 7 7 1.8683 -0.8226 33 7 8 0.5035 1.1238 33 7 9 0.6247 -0.0567 33 7 10 -6.4843 2.5433 33 7 11 2.5250 0.6944 33 9 0 2.0298 0.3998 33 9 1 3.4890 0.8927 33 9 2 5.5355 1.2608 33 9 3 -3.0346 0.2437 33 9 4 3.4526 0.9274 33 9 5 3.0277 0.8064 33 9 6 4.8528 0.5931 34 0 0 5.9430 1.9450 34 0 2 -0.2281 -2.5909 34 0 4 -0.5299 3.4027 34 0 6 2.3045 -1.2771 34 0 8 -5.9853 -8.3086 34 0 10 -0.9411 -7.6437 34 0 12 0.7870 -2.4800 34 0 14 -1.4805 -4.1469 34 2 0 -1.8421 0.4510 34 2 1 -1.7805 -1.0004 34 2 2 -0.9637 -0.2020 34 2 3 1.6524 -0.2172 34 2 4 -1.0824 0.9199 34 2 5 -0.2966 1.5234 34 2 6 -3.7496 -0.4677 34 2 7 -2.1911 0.0193 34 2 8 0.0744 -1.6136 34 2 9 -6.6996 1.1744 34 2 10 1.1763 -1.6104 34 2 11 -6.0582 0.4308 34 2 12 -1.5633 -1.2760 34 2 13 -0.7288 1.3850 34 2 14 -2.2875 0.8981 34 4 0 -0.8552 -0.7118 34 4 1 -2.1344 -0.1622 34 4 2 3.9150 -0.9281 34 4 3 -0.9410 -0.5621 34 4 4 3.6899 0.2333 34 4 5 2.1074 -0.3288 34 4 6 2.3021 1.2384 34 4 7 0.9273 -0.5120 34 4 8 0.2704 0.3177 34 4 9 -3.1035 -0.6667 34 4 10 -3.1052 0.6488 34 4 11 4.1356 -1.4634 34 4 12 -4.2431 -2.5620 34 4 13 1.2644 -1.1943 34 6 0 -3.4759 -0.0285 34 6 1 -4.2790 0.2845 34 6 2 -7.4172 -1.3090 34 6 3 3.7111 0.3978 34 6 4 -5.4135 0.7079 34 6 5 0.3176 0.4202 34 6 6 -1.4284 0.7838 34 6 7 4.6391 -0.4371 34 6 8 -2.6617 -0.0978 34 6 9 1.8525 0.3622 34 6 10 8.6577 -0.1964 34 8 0 -4.5946 -0.9464 34 8 1 -6.4475 -0.3444 34 8 2 -4.3952 -0.2335 34 8 3 -8.4157 0.5985 34 8 4 2.4534 0.6336 34 8 5 -0.3915 0.9244 34 8 6 -1.7715 1.8801 34 8 7 -0.3738 1.2735 35 1 0 1.6968 1.5510 35 1 1 -4.8419 -0.2884 35 1 2 1.1593 0.9372 35 1 3 -2.4150 1.2303 35 1 4 -1.6505 1.1368 35 1 5 0.3702 1.0199 35 1 6 -1.4729 1.3029 35 1 7 -0.2018 -1.5117 35 1 8 1.4056 2.8463 35 1 9 0.0910 -2.2074 35 1 10 -3.7105 0.2659 35 1 11 -2.6201 -1.6431 35 1 12 7.7641 -0.4364 35 1 13 -1.5561 -3.5563 35 3 0 1.6514 0.5429 35 3 1 1.9458 0.6365 35 3 2 0.9510 1.2609 35 3 3 0.3250 0.5049 35 3 4 -4.1051 -0.4310 35 3 5 0.9914 0.6536 35 3 6 0.3268 0.6755 35 3 7 1.4348 0.5312 35 3 8 6.5227 1.0592 35 3 9 -2.8105 -0.1104 35 3 10 -0.4612 0.6633 35 3 11 -0.1031 0.9042 35 3 12 6.0612 -0.1326 35 5 0 -6.7369 0.6475 35 5 1 -3.1686 -0.3758 35 5 2 4.3962 -0.2966 35 5 3 8.9278 0.2202 35 5 4 -2.6935 -0.4956 35 5 5 3.2522 0.1295 35 5 6 -2.4815 -0.8265 35 5 7 -0.1384 0.5847 35 5 8 -3.3750 -0.8079 35 5 9 1.9713 -0.6432 35 5 10 -3.3106 -1.2784 35 7 0 -10.9514 -0.7756 35 7 1 1.4823 -0.4173 35 7 2 -5.1308 -0.8253 35 7 3 1.7109 -0.5740 35 7 4 1.9312 -0.8779 35 7 5 -1.3863 -0.5094 35 7 6 -3.0738 -1.2405 35 7 7 -2.1679 -1.2551 35 9 0 3.1676 -0.4547 35 9 1 2.5625 -0.1950 36 0 0 -2.3447 -2.2630 36 0 2 0.5066 -0.4317 36 0 4 -4.2476 4.7691 36 0 6 5.8636 4.1681 36 0 8 -6.5515 1.8371 36 0 10 -0.5185 2.1564 36 2 0 1.5532 -0.0784 36 2 1 3.5785 -2.6908 36 2 2 -1.9009 0.2424 36 2 3 0.9443 -0.2361 36 2 4 -1.7802 -0.1937 36 2 5 0.0031 0.1190 36 2 6 2.7751 -0.4909 36 2 7 5.5678 1.2395 36 2 8 -3.8485 -0.4963 36 2 9 2.4098 1.8439 36 2 10 -1.4896 2.6900 36 2 11 -1.0804 -0.9703 36 4 0 -1.9423 -0.4072 36 4 1 -1.7409 -0.1923 36 4 2 -1.0554 -0.2351 36 4 3 -2.2785 -0.1391 36 4 4 -2.9270 0.7847 36 4 5 -6.7253 -0.1388 36 4 6 7.8062 0.3421 36 4 7 0.0692 0.1467 36 4 8 3.5144 0.0480 36 4 9 -0.9233 0.0215 36 6 0 11.8338 -0.4133 36 6 1 -4.9547 0.5202 36 6 2 5.7697 -0.3703 36 6 3 -0.7182 0.2665 36 6 4 1.2460 -0.3396 36 6 5 -4.3284 1.0223 36 6 6 3.5948 0.4783 36 6 7 -2.0118 -0.5186 36 8 0 5.8236 -0.1522 36 8 1 10.9371 1.0600 37 1 0 -0.8842 0.2595 37 1 1 -0.4698 -0.3577 37 1 2 2.1016 1.1851 37 1 3 -0.6338 0.8705 37 1 4 0.4556 -0.2192 37 1 5 5.8729 -0.9172 37 1 6 -0.0465 1.3472 37 1 7 -0.6834 -0.3748 37 1 8 -0.3201 0.0097 37 1 9 -2.1612 0.1379 37 3 0 -2.1483 -0.9902 37 3 1 2.1059 -0.2642 37 3 2 6.7649 -0.5714 37 3 3 0.8072 -0.1877 37 3 4 -1.6839 -0.4083 37 3 5 7.5208 -0.4953 37 3 6 0.1596 1.0232 37 3 7 2.7266 -0.0224 37 3 8 3.0962 1.4505 37 5 0 -0.5272 -1.2119 37 5 1 -13.7291 0.1877 37 5 2 1.8746 -1.0984 37 5 3 -2.6312 -1.2037 37 5 4 0.9832 -0.8891 37 5 5 -4.4014 -0.5689 37 5 6 0.1455 -0.6450 37 7 0 7.7314 0.3167 37 7 1 -6.5832 -0.6055 37 7 2 -3.1181 1.6618 38 0 0 -2.6791 -2.5355 38 0 2 -1.9061 -2.7402 38 0 4 -1.6194 0.3109 38 0 6 2.4385 0.3336 38 2 0 4.9002 -1.0780 38 2 1 3.1497 -0.8053 38 2 2 -1.6907 -0.7156 38 2 3 -2.1379 0.9659 38 2 4 -0.7439 -0.8814 38 2 5 -1.8186 0.3614 38 2 6 2.1265 0.4219 38 2 7 -1.4850 1.2250 38 4 0 -0.2823 1.3644 38 4 1 2.7783 -0.0336 38 4 2 3.1299 1.2740 38 4 3 6.5396 -0.3049 38 4 4 -9.5676 -0.9432 38 4 5 -1.2637 0.1042 38 6 0 -1.0749 -0.6749 38 6 1 -1.8000 -0.3525 39 1 0 -1.7022 0.7255 39 1 1 -0.0747 -2.6010 39 1 2 0.4728 0.1759 39 1 3 -6.2088 -0.7551 39 1 4 -1.2116 -2.4881 39 1 5 0.1086 -0.6171 39 3 0 -6.8272 -0.0547 39 3 1 0.7463 -0.4639 39 3 2 1.0737 -0.6586 39 3 3 -8.0469 -0.6683 39 5 0 -2.2630 -0.1342 40 0 0 2.6562 0.0296 40 0 2 1.5899 -0.3912 40 2 0 5.0997 0.9369 40 2 1 1.5453 0.8247 0 0 0 0.0 0.0 ; _shelx_fab_checksum 8008 _olex2_date_sample_data_collection 2022-08-10 _olex2_date_sample_submission 2022-08-10 _olex2_submission_original_sample_id 4_5_48b _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 3.159 _oxdiff_exptl_absorpt_empirical_full_min 0.314 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 I305 I 0.61889(13) 1.2315(3) 0.55322(15) 0.1017(10) Uani 0.481(19) 1 d D . P A 1 I306 I 0.52466(6) 1.15562(17) 0.63929(8) 0.0734(12) Uani 0.481(19) 1 d D . P A 1 I301 I 0.88140(12) -0.24051(18) 0.42659(16) 0.217(3) Uani 0.5392 1 d D . P B 1 Zn33 Zn 0.57899(12) 1.1273(4) 0.59376(16) 0.0561(13) Uani 0.481(19) 1 d D . P A 1 I404 I 0.62473(8) 0.65594(15) 0.19275(9) 0.1155(6) Uani 0.4394 1 d D . P C 2 I302 I 0.84171(7) -0.0594(5) 0.53180(19) 0.201(3) Uani 0.5392 1 d D . P B 1 I403 I 0.73001(8) 0.73295(17) 0.29390(11) 0.1299(7) Uani 0.4394 1 d D . P C 2 Zn41 Zn 0.86530(19) -0.0872(4) 0.4569(2) 0.133(3) Uani 0.5392 1 d D . P B 1 Zn42 Zn 0.66986(13) 0.6369(4) 0.26921(18) 0.0940(11) Uani 0.4394 1 d D . P C 2 N305 N 0.61994(13) -0.0503(3) 0.13986(16) 0.0782(15) Uani 1 1 d . . . . . N312 N 0.56063(14) 1.0242(3) 0.54818(17) 0.0713(14) Uani 1 1 d D . . . . N302 N 0.73296(13) 0.1880(3) 0.31545(17) 0.0780(14) Uani 1 1 d . . . . . N308 N 0.56839(16) 0.7768(3) 0.43978(18) 0.0764(14) Uani 1 1 d . . . . . N303 N 0.71923(12) 0.0520(3) 0.27587(16) 0.0745(14) Uani 1 1 d . . . . . N309 N 0.53404(17) 0.6424(3) 0.4176(2) 0.0851(17) Uani 1 1 d . . . . . N304 N 0.68187(14) 0.1791(3) 0.25013(17) 0.0833(16) Uani 1 1 d . . . . . N310 N 0.51520(14) 0.7319(3) 0.47617(15) 0.0768(14) Uani 1 1 d . . . . . N311 N 0.4155(2) 0.4866(4) 0.4567(3) 0.107(2) Uani 1 1 d . . . . . C334 C 0.54800(17) 0.8720(4) 0.49570(19) 0.0691(16) Uani 1 1 d . . . . . C327 C 0.47850(18) 0.5981(4) 0.4526(2) 0.081(2) Uani 1 1 d . . . . . C335 C 0.52485(17) 0.8914(4) 0.5269(2) 0.0727(17) Uani 1 1 d . . . . . H335 H 0.504007 0.852268 0.530702 0.087 Uiso 1 1 calc R U . . . C326 C 0.54370(19) 0.7875(4) 0.4686(2) 0.0739(18) Uani 1 1 d . . . . . N301 N 0.82608(16) -0.0304(3) 0.4051(2) 0.113(2) Uani 1 1 d D . . . . C336 C 0.53139(16) 0.9678(4) 0.55322(19) 0.0730(16) Uani 1 1 d . . . . . H336 H 0.515071 0.980227 0.574947 0.088 Uiso 1 1 calc R U . . . C325 C 0.51196(19) 0.6605(4) 0.4485(2) 0.082(2) Uani 1 1 d . . . . . C307 C 0.69043(16) 0.0948(3) 0.2474(2) 0.0740(17) Uani 1 1 d . . . . . N306 N 0.6865(2) 0.5031(3) 0.2782(3) 0.118(2) Uani 1 1 d D . . . . C309 C 0.66725(15) 0.0428(3) 0.2094(2) 0.0722(16) Uani 1 1 d . . . . . C308 C 0.70485(16) 0.2247(3) 0.2831(2) 0.0751(17) Uani 1 1 d . . . . . C306 C 0.73807(15) 0.1012(3) 0.3105(2) 0.0716(16) Uani 1 1 d . . . . . C310 C 0.67308(18) -0.0442(4) 0.2032(2) 0.089(2) Uani 1 1 d . . . . . H310 H 0.693847 -0.074394 0.222757 0.107 Uiso 1 1 calc R U . . . C331 C 0.4634(2) 0.5929(4) 0.4896(3) 0.099(3) Uani 1 1 d . . . . . H331 H 0.474227 0.627822 0.515341 0.118 Uiso 1 1 calc R U . . . C303 C 0.76868(16) 0.0558(4) 0.3437(2) 0.085(2) Uani 1 1 d . . . . . C311 C 0.64891(19) -0.0903(4) 0.1685(2) 0.092(2) Uani 1 1 d . . . . . H311 H 0.653172 -0.151934 0.165098 0.110 Uiso 1 1 calc R U . . . C324 C 0.56254(19) 0.7040(4) 0.4148(2) 0.083(2) Uani 1 1 d . . . . . C333 C 0.5763(2) 0.9313(5) 0.4898(2) 0.092(2) Uani 1 1 d . . . . . H333 H 0.592410 0.920584 0.467645 0.111 Uiso 1 1 calc R U . . . N307 N 0.6399(3) 0.6550(4) 0.3229(3) 0.123(2) Uani 1 1 d D . . . . C332 C 0.5819(2) 1.0087(4) 0.5166(3) 0.092(2) Uani 1 1 d . . . . . H332 H 0.601444 1.050469 0.511711 0.110 Uiso 1 1 calc R U . . . C321 C 0.5883(2) 0.6860(4) 0.3832(2) 0.086(2) Uani 1 1 d . . . . . C316 C 0.69865(18) 0.3220(4) 0.2842(2) 0.0832(18) Uani 1 1 d . . . . . C304 C 0.79150(19) 0.1022(4) 0.3786(2) 0.095(2) Uani 1 1 d . . . . . H304 H 0.787754 0.163964 0.382319 0.114 Uiso 1 1 calc R U . . . C330 C 0.4310(2) 0.5355(4) 0.4918(3) 0.101(2) Uani 1 1 d . . . . . H330 H 0.420442 0.532533 0.518981 0.121 Uiso 1 1 calc R U . . . C302 C 0.77482(19) -0.0329(4) 0.3408(3) 0.111(3) Uani 1 1 d . . . . . H302 H 0.759476 -0.066890 0.317186 0.133 Uiso 1 1 calc R U . . . C305 C 0.8204(2) 0.0552(4) 0.4083(3) 0.111(3) Uani 1 1 d . . . . . H305 H 0.836745 0.086939 0.432030 0.133 Uiso 1 1 calc R U . . . C315 C 0.7214(2) 0.3766(4) 0.3148(3) 0.123(3) Uani 1 1 d . . . . . H315 H 0.741405 0.353418 0.338135 0.148 Uiso 1 1 calc R U . . . C313 C 0.6385(2) 0.0837(4) 0.1783(3) 0.122(3) Uani 1 1 d . . . . . H313 H 0.633825 0.145470 0.180636 0.146 Uiso 1 1 calc R U . . . C329 C 0.4306(3) 0.4928(6) 0.4208(4) 0.141(4) Uani 1 1 d . . . . . H329 H 0.418867 0.457675 0.395475 0.169 Uiso 1 1 calc R U . D 4 C301 C 0.8034(2) -0.0728(4) 0.3725(3) 0.141(4) Uani 1 1 d . . . . . H301 H 0.806890 -0.135026 0.370493 0.170 Uiso 1 1 calc R U . . . C312 C 0.6162(2) 0.0346(4) 0.1435(3) 0.124(3) Uani 1 1 d . . . . . H312 H 0.597445 0.064691 0.121378 0.148 Uiso 1 1 calc R U . . . C322 C 0.6223(3) 0.7340(5) 0.3850(3) 0.116(3) Uani 1 1 d . . . . . H322 H 0.627917 0.780608 0.406596 0.139 Uiso 1 1 calc R U . . . C314 C 0.7143(3) 0.4683(5) 0.3107(4) 0.138(4) Uani 1 1 d . . . . . H314 H 0.729770 0.507016 0.331939 0.166 Uiso 1 1 calc R U . . . C328 C 0.4631(3) 0.5469(6) 0.4150(3) 0.132(3) Uani 1 1 d . . . . . H328 H 0.473420 0.547957 0.387624 0.159 Uiso 1 1 calc R U . . . C320 C 0.5808(3) 0.6220(6) 0.3508(4) 0.131(3) Uani 1 1 d . . . . . H320 H 0.557552 0.586712 0.348477 0.157 Uiso 1 1 calc R U . . . C319 C 0.6066(4) 0.6081(7) 0.3215(4) 0.148(4) Uani 1 1 d . . . . . H319 H 0.600617 0.563046 0.299047 0.177 Uiso 1 1 calc R U . . . C318 C 0.6654(3) 0.4513(5) 0.2503(3) 0.142(4) Uani 1 1 d . . . . . H318 H 0.645074 0.476189 0.227978 0.171 Uiso 1 1 calc R U . . . C323 C 0.6486(3) 0.7172(5) 0.3565(4) 0.126(3) Uani 1 1 d . . . . . H323 H 0.672912 0.748826 0.360175 0.151 Uiso 1 1 calc R U . . . C317 C 0.6706(3) 0.3598(4) 0.2507(3) 0.123(3) Uani 1 1 d . . . . . H317 H 0.655030 0.323841 0.228175 0.148 Uiso 1 1 calc R U . . . I401 I 0.88100(12) -0.2383(3) 0.4189(3) 0.205(3) Uani 0.4014 1 d D . P B 2 Zn Zn 0.8665(2) -0.0954(5) 0.4559(3) 0.138(5) Uani 0.4014 1 d D . P B 2 I402 I 0.84124(16) -0.0648(6) 0.5286(3) 0.219(4) Uani 0.4014 1 d D . P B 2 I405 I 0.61509(9) 1.2403(2) 0.55940(18) 0.0962(9) Uani 0.519(19) 1 d D . P A 2 Zn43 Zn 0.57935(17) 1.1199(5) 0.5963(2) 0.103(3) Uani 0.519(19) 1 d D . P A 2 I406 I 0.52274(12) 1.1511(3) 0.63687(13) 0.151(3) Uani 0.519(19) 1 d D . P A 2 I304 I 0.64557(13) 0.67624(16) 0.20412(10) 0.2343(18) Uani 0.5154 1 d D . P C 1 Zn32 Zn 0.68354(16) 0.6406(3) 0.28336(19) 0.151(2) Uani 0.5154 1 d D . P C 1 I303 I 0.74715(9) 0.71626(15) 0.31842(14) 0.2098(15) Uani 0.5154 1 d D . P C 1 I501 I 0.9013(4) -0.2306(6) 0.3907(3) 0.080 Uiso 0.0594 1 d . U P B 3 I502 I 0.8506(4) -0.1148(6) 0.5072(3) 0.080 Uiso 0.0594 1 d . U P B 3 Zn51 Zn 0.8778(6) -0.1074(17) 0.4338(7) 0.080 Uiso 0.0594 1 d . U P B 3 I503 I 0.7620(3) 0.6889(8) 0.3547(3) 0.080 Uiso 0.0453 1 d . U P C 3 I504 I 0.6776(3) 0.7097(8) 0.2281(3) 0.080 Uiso 0.0453 1 d . U P C 3 Zn52 Zn 0.6965(8) 0.644(2) 0.3082(8) 0.080 Uiso 0.0453 1 d . U P C 3 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 I305 0.158(3) 0.0490(11) 0.0920(14) -0.0013(8) 0.0065(14) -0.0218(12) I306 0.0695(16) 0.0739(14) 0.0703(12) 0.0097(8) -0.0045(8) 0.0142(10) I301 0.213(3) 0.0450(10) 0.300(3) -0.0040(14) -0.196(3) 0.0115(11) Zn33 0.056(2) 0.0372(17) 0.0653(19) -0.0007(13) -0.0160(16) 0.0010(13) I404 0.1726(13) 0.0523(7) 0.1075(9) 0.0081(6) -0.0111(9) 0.0138(7) I302 0.0902(13) 0.302(6) 0.185(4) 0.142(4) -0.0449(15) -0.0342(17) I403 0.1310(13) 0.0515(9) 0.2044(19) -0.0397(9) 0.0234(11) -0.0165(8) Zn41 0.115(4) 0.084(3) 0.160(5) 0.060(3) -0.082(3) -0.032(2) Zn42 0.1117(16) 0.0362(14) 0.123(2) -0.0096(13) -0.0083(15) 0.0067(11) N305 0.077(3) 0.038(2) 0.100(3) 0.000(2) -0.035(2) 0.000(2) N312 0.070(3) 0.049(2) 0.081(3) -0.001(2) -0.022(3) -0.005(2) N302 0.075(3) 0.038(2) 0.104(3) 0.001(2) -0.029(2) -0.008(2) N308 0.080(3) 0.053(3) 0.082(3) -0.003(2) -0.021(3) 0.002(2) N303 0.060(2) 0.041(2) 0.105(3) 0.002(2) -0.034(2) 0.0003(18) N309 0.086(3) 0.052(3) 0.097(3) -0.013(3) -0.036(3) 0.008(3) N304 0.086(3) 0.034(2) 0.108(3) 0.003(2) -0.040(3) -0.001(2) N310 0.079(3) 0.054(3) 0.079(3) -0.006(2) -0.033(2) 0.000(2) N311 0.093(4) 0.071(4) 0.131(5) 0.009(4) -0.048(4) -0.010(3) C334 0.073(3) 0.051(3) 0.071(3) -0.003(3) -0.020(3) -0.007(3) C327 0.080(4) 0.047(3) 0.094(4) 0.000(3) -0.041(4) 0.001(3) C335 0.067(3) 0.049(3) 0.086(4) 0.002(3) -0.028(3) -0.005(2) C326 0.068(3) 0.056(3) 0.082(4) -0.004(3) -0.027(3) -0.005(3) N301 0.089(3) 0.057(3) 0.157(5) 0.031(3) -0.067(4) -0.025(3) C336 0.064(3) 0.064(3) 0.078(3) 0.004(3) -0.022(3) 0.003(3) C325 0.082(4) 0.046(3) 0.096(4) -0.004(3) -0.043(4) -0.001(3) C307 0.070(3) 0.041(3) 0.095(4) 0.004(3) -0.028(3) -0.006(2) N306 0.148(6) 0.035(3) 0.164(6) -0.001(3) 0.013(5) 0.012(3) C309 0.063(3) 0.043(3) 0.095(4) 0.005(3) -0.026(3) -0.005(2) C308 0.065(3) 0.046(3) 0.104(4) -0.001(3) -0.013(3) -0.002(2) C306 0.062(3) 0.041(3) 0.098(4) 0.002(2) -0.022(3) -0.004(2) C310 0.084(4) 0.045(3) 0.113(4) -0.006(3) -0.047(3) 0.010(3) C331 0.101(5) 0.052(4) 0.117(5) 0.010(4) -0.050(4) -0.020(3) C303 0.075(3) 0.044(3) 0.112(4) 0.004(3) -0.042(3) -0.009(3) C311 0.104(4) 0.046(3) 0.101(4) -0.003(3) -0.048(4) 0.003(3) C324 0.080(4) 0.061(4) 0.093(4) -0.009(3) -0.029(4) 0.014(3) C333 0.098(4) 0.082(5) 0.092(4) -0.018(3) 0.004(4) -0.022(4) N307 0.189(8) 0.051(3) 0.132(5) -0.001(3) 0.036(5) 0.028(4) C332 0.097(5) 0.070(4) 0.103(5) -0.020(4) 0.003(4) -0.030(4) C321 0.100(4) 0.058(4) 0.087(4) 0.002(3) -0.019(4) 0.009(3) C316 0.087(4) 0.041(3) 0.111(4) -0.001(3) -0.010(3) 0.001(3) C304 0.098(4) 0.052(3) 0.111(4) 0.018(3) -0.047(4) -0.020(3) C330 0.090(4) 0.064(4) 0.124(5) 0.004(4) -0.045(4) -0.004(3) C302 0.094(4) 0.038(3) 0.165(6) 0.006(3) -0.073(4) -0.009(3) C305 0.103(4) 0.058(4) 0.136(5) 0.018(4) -0.073(4) -0.023(3) C315 0.112(5) 0.042(3) 0.190(8) -0.020(4) -0.038(5) 0.002(3) C313 0.126(5) 0.042(3) 0.156(6) -0.015(4) -0.086(5) 0.016(3) C329 0.127(7) 0.098(6) 0.166(9) -0.041(6) -0.057(7) -0.053(5) C301 0.108(5) 0.049(3) 0.217(9) 0.005(4) -0.101(6) -0.007(3) C312 0.132(6) 0.045(3) 0.151(6) 0.006(4) -0.086(5) 0.002(3) C322 0.151(8) 0.067(5) 0.126(6) -0.022(4) 0.016(6) -0.020(5) C314 0.133(7) 0.061(5) 0.207(10) -0.041(6) -0.006(7) -0.022(5) C328 0.129(6) 0.107(6) 0.142(7) -0.044(5) -0.024(5) -0.035(5) C320 0.138(7) 0.096(6) 0.155(8) -0.043(6) 0.018(7) -0.007(6) C319 0.190(10) 0.083(6) 0.178(10) -0.041(6) 0.052(9) -0.025(7) C318 0.198(10) 0.054(4) 0.152(7) -0.017(5) -0.029(7) 0.032(5) C323 0.133(7) 0.068(5) 0.178(9) -0.011(5) 0.029(7) -0.013(5) C317 0.174(8) 0.044(3) 0.126(6) -0.003(3) -0.042(5) 0.022(4) I401 0.108(2) 0.0699(19) 0.373(6) 0.061(2) -0.121(3) -0.0139(12) Zn 0.081(4) 0.051(3) 0.236(10) 0.029(4) -0.097(5) -0.016(2) I402 0.202(4) 0.226(5) 0.177(4) 0.109(4) -0.100(3) -0.101(4) I405 0.0856(13) 0.0425(8) 0.140(2) -0.0039(9) -0.0321(11) 0.0020(7) Zn43 0.121(4) 0.048(2) 0.110(3) -0.0041(18) -0.060(3) 0.0125(19) I406 0.169(4) 0.129(3) 0.128(2) -0.0159(18) -0.043(2) 0.066(2) I304 0.453(6) 0.0925(17) 0.187(3) 0.0682(15) 0.136(3) 0.132(3) Zn32 0.266(7) 0.0305(13) 0.179(4) -0.001(3) 0.098(5) 0.014(3) I303 0.231(3) 0.0636(12) 0.378(5) -0.083(2) 0.168(3) -0.0559(17) 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 0 0 -1 0.0316 0 0 1 0.0163 0 1 0 0.0688 0 -1 0 0.0382 -2 0 -1 0.0349 2 0 1 0.0365 -2 2 -1 0.0701 1 -1 -1 0.0408 1 0 -1 0.0309 -1 0 1 0.0212 -1 -1 2 0.0255 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 I305 Zn33 I306 131.8(3) . . ? N305 Zn33 I305 107.3(2) 6_566 . ? N305 Zn33 I306 102.0(3) 6_566 . ? N312 Zn33 I305 106.0(3) . . ? N312 Zn33 I306 108.1(2) . . ? N312 Zn33 N305 95.7(3) . 6_566 ? I302 Zn41 I301 125.3(3) . . ? N311 Zn41 I301 104.6(4) 3_545 . ? N311 Zn41 I302 108.3(4) 3_545 . ? N301 Zn41 I301 105.3(3) . . ? N301 Zn41 I302 108.9(4) . . ? N301 Zn41 N311 102.0(3) . 3_545 ? I403 Zn42 I404 122.2(3) . . ? N306 Zn42 I404 109.4(3) . . ? N306 Zn42 I403 109.0(3) . . ? N307 Zn42 I404 112.0(3) . . ? N307 Zn42 I403 101.2(3) . . ? N307 Zn42 N306 100.9(4) . . ? C311 N305 Zn33 119.8(4) . 6_565 ? C311 N305 Zn43 121.6(4) . 6_565 ? C312 N305 Zn33 122.2(3) . 6_565 ? C312 N305 C311 117.9(4) . . ? C312 N305 Zn43 120.2(4) . 6_565 ? C336 N312 Zn33 122.8(5) . . ? C336 N312 Zn43 120.7(5) . . ? C332 N312 Zn33 117.3(4) . . ? C332 N312 C336 119.4(5) . . ? C332 N312 Zn43 118.9(4) . . ? C306 N302 C308 114.5(4) . . ? C324 N308 C326 114.7(6) . . ? C306 N303 C307 114.6(4) . . ? C325 N309 C324 114.2(5) . . ? C307 N304 C308 115.9(4) . . ? C326 N310 C325 112.2(6) . . ? Zn41 N311 Zn 3.7(4) 3_455 3_455 ? C330 N311 Zn41 121.5(8) . 3_455 ? C330 N311 Zn 123.6(8) . 3_455 ? C330 N311 Zn51 146.5(10) . 3_455 ? C329 N311 Zn41 120.7(5) . 3_455 ? C329 N311 C330 117.5(7) . . ? C329 N311 Zn 118.9(6) . 3_455 ? C329 N311 Zn51 95.8(8) . 3_455 ? C335 C334 C326 122.6(6) . . ? C333 C334 C335 118.0(6) . . ? C333 C334 C326 119.5(7) . . ? C331 C327 C325 122.1(6) . . ? C331 C327 C328 119.9(7) . . ? C328 C327 C325 117.9(8) . . ? C334 C335 H335 119.6 . . ? C334 C335 C336 120.7(6) . . ? C336 C335 H335 119.6 . . ? N308 C326 N310 127.4(6) . . ? N308 C326 C334 116.2(6) . . ? N310 C326 C334 116.3(7) . . ? C305 N301 Zn41 116.4(4) . . ? C305 N301 Zn 119.7(4) . . ? C305 N301 Zn51 128.6(7) . . ? C301 N301 Zn41 125.6(5) . . ? C301 N301 C305 117.5(5) . . ? C301 N301 Zn 122.5(5) . . ? C301 N301 Zn51 111.5(7) . . ? N312 C336 C335 120.5(6) . . ? N312 C336 H336 119.7 . . ? C335 C336 H336 119.7 . . ? N309 C325 N310 126.7(6) . . ? N309 C325 C327 117.9(6) . . ? N310 C325 C327 115.3(8) . . ? N303 C307 C309 117.2(4) . . ? N304 C307 N303 125.1(4) . . ? N304 C307 C309 117.7(4) . . ? C314 N306 Zn42 127.7(6) . . ? C314 N306 Zn32 112.1(6) . . ? C314 N306 Zn52 92.6(8) . . ? C318 N306 Zn42 113.5(6) . . ? C318 N306 C314 118.7(6) . . ? C318 N306 Zn32 129.2(6) . . ? C318 N306 Zn52 148.1(8) . . ? C310 C309 C307 123.2(4) . . ? C310 C309 C313 117.0(5) . . ? C313 C309 C307 119.9(5) . . ? N302 C308 C316 118.4(4) . . ? N304 C308 N302 124.3(5) . . ? N304 C308 C316 117.3(4) . . ? N302 C306 N303 125.1(4) . . ? N302 C306 C303 118.3(4) . . ? N303 C306 C303 116.4(4) . . ? C309 C310 H310 119.8 . . ? C309 C310 C311 120.4(4) . . ? C311 C310 H310 119.8 . . ? C327 C331 H331 119.6 . . ? C327 C331 C330 120.7(7) . . ? C330 C331 H331 119.6 . . ? C304 C303 C306 120.6(5) . . ? C302 C303 C306 121.0(4) . . ? C302 C303 C304 118.3(5) . . ? N305 C311 C310 121.8(5) . . ? N305 C311 H311 119.1 . . ? C310 C311 H311 119.1 . . ? N308 C324 N309 124.7(8) . . ? N308 C324 C321 118.7(7) . . ? N309 C324 C321 116.6(6) . . ? C334 C333 H333 120.0 . . ? C334 C333 C332 120.0(7) . . ? C332 C333 H333 120.0 . . ? C319 N307 Zn42 116.4(7) . . ? C319 N307 C323 117.4(10) . . ? C319 N307 Zn32 128.6(7) . . ? C319 N307 Zn52 141.1(11) . . ? C323 N307 Zn42 125.8(8) . . ? C323 N307 Zn32 113.9(8) . . ? C323 N307 Zn52 96.9(10) . . ? N312 C332 C333 121.2(6) . . ? N312 C332 H332 119.4 . . ? C333 C332 H332 119.4 . . ? C322 C321 C324 120.0(7) . . ? C320 C321 C324 123.0(8) . . ? C320 C321 C322 117.0(9) . . ? C315 C316 C308 123.0(5) . . ? C315 C316 C317 118.3(6) . . ? C317 C316 C308 118.5(5) . . ? C303 C304 H304 121.2 . . ? C303 C304 C305 117.6(6) . . ? C305 C304 H304 121.2 . . ? N311 C330 C331 120.9(9) . . ? N311 C330 H330 119.5 . . ? C331 C330 H330 119.5 . . ? C303 C302 H302 120.4 . . ? C303 C302 C301 119.2(5) . . ? C301 C302 H302 120.4 . . ? N301 C305 C304 123.5(5) . . ? N301 C305 H305 118.2 . . ? C304 C305 H305 118.2 . . ? C316 C315 H315 121.1 . . ? C316 C315 C314 117.8(7) . . ? C314 C315 H315 121.1 . . ? C309 C313 H313 120.1 . . ? C309 C313 C312 119.8(5) . . ? C312 C313 H313 120.1 . . ? N311 C329 H329 116.8 . . ? N311 C329 C328 126.3(8) . . ? N311 C329 Zn51 52.9(7) . 3_455 ? C328 C329 H329 116.8 . . ? C328 C329 Zn51 176.1(10) . 3_455 ? N301 C301 C302 123.8(6) . . ? N301 C301 H301 118.1 . . ? C302 C301 H301 118.1 . . ? N305 C312 C313 122.9(5) . . ? N305 C312 H312 118.6 . . ? C313 C312 H312 118.6 . . ? C321 C322 H322 118.9 . . ? C321 C322 C323 122.2(8) . . ? C323 C322 H322 118.9 . . ? N306 C314 C315 122.7(7) . . ? N306 C314 H314 118.7 . . ? C315 C314 H314 118.7 . . ? C327 C328 C329 114.6(10) . . ? C327 C328 H328 122.7 . . ? C329 C328 H328 122.7 . . ? C321 C320 H320 119.9 . . ? C321 C320 C319 120.2(10) . . ? C319 C320 H320 119.9 . . ? N307 C319 C320 123.1(9) . . ? N307 C319 H319 118.5 . . ? C320 C319 H319 118.5 . . ? N306 C318 H318 118.4 . . ? N306 C318 C317 123.3(8) . . ? C317 C318 H318 118.4 . . ? N307 C323 C322 120.1(9) . . ? N307 C323 H323 120.0 . . ? C322 C323 H323 120.0 . . ? C316 C317 C318 119.3(7) . . ? C316 C317 H317 120.4 . . ? C318 C317 H317 120.4 . . ? N311 Zn N301 99.0(4) 3_545 . ? N311 Zn I401 106.9(5) 3_545 . ? N311 Zn I402 106.5(4) 3_545 . ? N301 Zn I401 104.0(4) . . ? N301 Zn I402 104.5(4) . . ? I401 Zn I402 131.4(5) . . ? N305 Zn43 N312 100.1(3) 6_566 . ? N305 Zn43 I405 108.6(3) 6_566 . ? N305 Zn43 I406 106.8(3) 6_566 . ? N312 Zn43 I405 108.2(3) . . ? N312 Zn43 I406 107.3(3) . . ? I406 Zn43 I405 123.4(3) . . ? N306 Zn32 N307 101.3(4) . . ? N306 Zn32 I304 99.5(3) . . ? N306 Zn32 I303 115.6(3) . . ? N307 Zn32 I304 101.9(3) . . ? N307 Zn32 I303 112.1(3) . . ? I303 Zn32 I304 123.3(2) . . ? N311 Zn51 N301 101.0(11) 3_545 . ? N311 Zn51 C329 31.3(5) 3_545 3_545 ? N311 Zn51 I501 117.9(10) 3_545 . ? N311 Zn51 I502 93.0(9) 3_545 . ? N301 Zn51 C329 100.6(10) . 3_545 ? N301 Zn51 I501 121.3(9) . . ? N301 Zn51 I502 87.7(8) . . ? C329 Zn51 I501 93.5(8) 3_545 . ? C329 Zn51 I502 124.4(10) 3_545 . ? I501 Zn51 I502 128.4(11) . . ? N306 Zn52 I503 121.0(12) . . ? N306 Zn52 I504 89.9(8) . . ? N307 Zn52 N306 94.4(11) . . ? N307 Zn52 I503 129.9(12) . . ? N307 Zn52 I504 94.7(9) . . ? I503 Zn52 I504 117.5(12) . . ? 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 I305 Zn33 2.533(5) . ? I306 Zn33 2.536(4) . ? I301 Zn41 2.579(7) . ? Zn33 N305 2.124(7) 6_566 ? Zn33 N312 2.087(6) . ? I404 Zn42 2.530(4) . ? I302 Zn41 2.549(7) . ? I403 Zn42 2.518(5) . ? Zn41 N311 2.051(10) 3_545 ? Zn41 N301 2.043(6) . ? Zn42 N306 2.101(7) . ? Zn42 N307 2.077(10) . ? N305 C311 1.331(6) . ? N305 C312 1.294(7) . ? N305 Zn43 2.018(7) 6_565 ? N312 C336 1.344(8) . ? N312 C332 1.316(9) . ? N312 Zn43 2.055(7) . ? N302 C308 1.352(6) . ? N302 C306 1.332(7) . ? N308 C326 1.323(8) . ? N308 C324 1.321(8) . ? N303 C307 1.344(6) . ? N303 C306 1.339(6) . ? N309 C325 1.324(9) . ? N309 C324 1.362(9) . ? N304 C307 1.310(6) . ? N304 C308 1.335(7) . ? N310 C326 1.339(9) . ? N310 C325 1.349(8) . ? N311 C330 1.310(9) . ? N311 C329 1.277(13) . ? N311 Zn 2.084(10) 3_455 ? N311 Zn51 1.96(2) 3_455 ? C334 C335 1.362(9) . ? C334 C326 1.503(8) . ? C334 C333 1.355(9) . ? C327 C325 1.506(10) . ? C327 C331 1.306(11) . ? C327 C328 1.384(9) . ? C335 H335 0.9500 . ? C335 C336 1.389(8) . ? N301 C305 1.312(8) . ? N301 C301 1.297(8) . ? N301 Zn 2.101(8) . ? N301 Zn51 2.16(2) . ? C336 H336 0.9500 . ? C307 C309 1.487(7) . ? N306 C314 1.337(11) . ? N306 C318 1.269(10) . ? N306 Zn32 2.083(7) . ? N306 Zn52 2.31(3) . ? C309 C310 1.345(7) . ? C309 C313 1.371(7) . ? C308 C316 1.483(7) . ? C306 C303 1.474(6) . ? C310 H310 0.9500 . ? C310 C311 1.389(7) . ? C331 H331 0.9500 . ? C331 C330 1.419(10) . ? C303 C304 1.375(7) . ? C303 C302 1.359(8) . ? C311 H311 0.9500 . ? C324 C321 1.432(10) . ? C333 H333 0.9500 . ? C333 C332 1.407(9) . ? N307 C319 1.336(13) . ? N307 C323 1.365(12) . ? N307 Zn32 2.083(10) . ? N307 Zn52 2.08(3) . ? C332 H332 0.9500 . ? C321 C322 1.366(12) . ? C321 C320 1.358(11) . ? C316 C315 1.364(9) . ? C316 C317 1.378(9) . ? C304 H304 0.9500 . ? C304 C305 1.396(7) . ? C330 H330 0.9500 . ? C302 H302 0.9500 . ? C302 C301 1.372(8) . ? C305 H305 0.9500 . ? C315 H315 0.9500 . ? C315 C314 1.406(10) . ? C313 H313 0.9500 . ? C313 C312 1.385(8) . ? C329 H329 0.9500 . ? C329 C328 1.418(15) . ? C329 Zn51 2.44(3) 3_455 ? C301 H301 0.9500 . ? C312 H312 0.9500 . ? C322 H322 0.9500 . ? C322 C323 1.371(13) . ? C314 H314 0.9500 . ? C328 H328 0.9500 . ? C320 H320 0.9500 . ? C320 C319 1.373(15) . ? C319 H319 0.9500 . ? C318 H318 0.9500 . ? C318 C317 1.391(9) . ? C323 H323 0.9500 . ? C317 H317 0.9500 . ? I401 Zn 2.512(9) . ? Zn I402 2.522(11) . ? I405 Zn43 2.551(7) . ? Zn43 I406 2.514(7) . ? I304 Zn32 2.541(6) . ? Zn32 I303 2.515(6) . ? I501 Zn51 2.48(2) . ? I502 Zn51 2.54(2) . ? I503 Zn52 2.51(3) . ? I504 Zn52 2.56(3) . ? 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 Zn33 N305 C311 C310 -171.3(6) 6_565 . . . ? Zn33 N305 C312 C313 168.9(8) 6_565 . . . ? Zn33 N312 C336 C335 -168.7(4) . . . . ? Zn33 N312 C332 C333 168.3(5) . . . . ? Zn41 N311 C330 C331 -173.8(5) 3_455 . . . ? Zn41 N311 C329 C328 174.6(8) 3_455 . . . ? Zn41 N301 C305 C304 -172.7(7) . . . . ? Zn41 N301 C301 C302 173.6(8) . . . . ? Zn42 N306 C314 C315 176.4(8) . . . . ? Zn42 N306 C318 C317 -178.4(10) . . . . ? Zn42 N307 C319 C320 -170.5(9) . . . . ? Zn42 N307 C323 C322 167.4(7) . . . . ? N302 C308 C316 C315 3.6(11) . . . . ? N302 C308 C316 C317 178.5(8) . . . . ? N302 C306 C303 C304 -0.5(10) . . . . ? N302 C306 C303 C302 178.9(7) . . . . ? N308 C324 C321 C322 11.9(9) . . . . ? N308 C324 C321 C320 -168.3(7) . . . . ? N303 C307 C309 C310 2.0(10) . . . . ? N303 C307 C309 C313 -177.6(7) . . . . ? N303 C306 C303 C304 175.5(7) . . . . ? N303 C306 C303 C302 -5.2(10) . . . . ? N309 C324 C321 C322 -166.5(6) . . . . ? N309 C324 C321 C320 13.3(9) . . . . ? N304 C307 C309 C310 -179.5(7) . . . . ? N304 C307 C309 C313 0.9(10) . . . . ? N304 C308 C316 C315 -176.8(8) . . . . ? N304 C308 C316 C317 -1.8(11) . . . . ? N311 C329 C328 C327 -1.3(15) . . . . ? C334 C335 C336 N312 0.3(7) . . . . ? C334 C333 C332 N312 1.5(10) . . . . ? C327 C331 C330 N311 0.0(10) . . . . ? C335 C334 C326 N308 -179.4(4) . . . . ? C335 C334 C326 N310 1.0(7) . . . . ? C335 C334 C333 C332 2.0(9) . . . . ? C326 N308 C324 N309 -0.7(7) . . . . ? C326 N308 C324 C321 -178.9(5) . . . . ? C326 N310 C325 N309 1.6(7) . . . . ? C326 N310 C325 C327 -175.7(4) . . . . ? C326 C334 C335 C336 176.0(4) . . . . ? C326 C334 C333 C332 -176.9(5) . . . . ? C336 N312 C332 C333 -4.0(9) . . . . ? C325 N309 C324 N308 -0.6(7) . . . . ? C325 N309 C324 C321 177.6(5) . . . . ? C325 N310 C326 N308 -3.3(7) . . . . ? C325 N310 C326 C334 176.3(4) . . . . ? C325 C327 C331 C330 177.9(5) . . . . ? C325 C327 C328 C329 -177.4(7) . . . . ? C307 N303 C306 N302 -7.0(9) . . . . ? C307 N303 C306 C303 177.4(6) . . . . ? C307 N304 C308 N302 -6.5(10) . . . . ? C307 N304 C308 C316 173.9(6) . . . . ? C307 C309 C310 C311 176.3(7) . . . . ? C307 C309 C313 C312 -178.4(8) . . . . ? N306 C318 C317 C316 3.3(18) . . . . ? C309 C310 C311 N305 1.2(12) . . . . ? C309 C313 C312 N305 3.4(16) . . . . ? C308 N302 C306 N303 3.2(9) . . . . ? C308 N302 C306 C303 178.8(6) . . . . ? C308 N304 C307 N303 2.2(10) . . . . ? C308 N304 C307 C309 -176.2(6) . . . . ? C308 C316 C315 C314 176.2(9) . . . . ? C308 C316 C317 C318 -177.7(9) . . . . ? C306 N302 C308 N304 3.9(10) . . . . ? C306 N302 C308 C316 -176.5(6) . . . . ? C306 N303 C307 N304 4.1(10) . . . . ? C306 N303 C307 C309 -177.5(6) . . . . ? C306 C303 C304 C305 -178.9(7) . . . . ? C306 C303 C302 C301 -179.6(8) . . . . ? C310 C309 C313 C312 2.0(13) . . . . ? C331 C327 C325 N309 157.9(6) . . . . ? C331 C327 C325 N310 -24.5(7) . . . . ? C331 C327 C328 C329 1.1(11) . . . . ? C303 C304 C305 N301 -1.6(13) . . . . ? C303 C302 C301 N301 -1.5(16) . . . . ? C311 N305 C312 C313 -6.3(14) . . . . ? C324 N308 C326 N310 2.9(7) . . . . ? C324 N308 C326 C334 -176.7(4) . . . . ? C324 N309 C325 N310 0.1(7) . . . . ? C324 N309 C325 C327 177.3(4) . . . . ? C324 C321 C322 C323 177.7(8) . . . . ? C324 C321 C320 C319 179.9(9) . . . . ? C333 C334 C335 C336 -2.8(7) . . . . ? C333 C334 C326 N308 -0.5(7) . . . . ? C333 C334 C326 N310 179.9(5) . . . . ? C332 N312 C336 C335 3.2(7) . . . . ? C321 C322 C323 N307 4.8(14) . . . . ? C321 C320 C319 N307 0.2(17) . . . . ? C316 C315 C314 N306 -0.4(17) . . . . ? C304 C303 C302 C301 -0.2(13) . . . . ? C330 N311 C329 C328 0.9(15) . . . . ? C330 N311 C329 Zn51 176.1(11) . . . 3_455 ? C302 C303 C304 C305 1.7(12) . . . . ? C305 N301 C301 C302 1.7(15) . . . . ? C315 C316 C317 C318 -2.5(15) . . . . ? C313 C309 C310 C311 -4.1(11) . . . . ? C329 N311 C330 C331 -0.1(11) . . . . ? C301 N301 C305 C304 -0.1(14) . . . . ? C312 N305 C311 C310 4.0(12) . . . . ? C322 C321 C320 C319 -0.4(13) . . . . ? C314 N306 C318 C317 -2.5(18) . . . . ? C328 C327 C325 N309 -23.6(8) . . . . ? C328 C327 C325 N310 153.9(6) . . . . ? C328 C327 C331 C330 -0.5(10) . . . . ? C320 C321 C322 C323 -2.1(12) . . . . ? C319 N307 C323 C322 -4.7(13) . . . . ? C318 N306 C314 C315 1.1(17) . . . . ? C323 N307 C319 C320 2.4(16) . . . . ? C317 C316 C315 C314 1.2(14) . . . . ? Zn N311 C330 C331 -177.4(5) 3_455 . . . ? Zn N311 C329 C328 178.2(8) 3_455 . . . ? Zn N301 C305 C304 -173.7(7) . . . . ? Zn N301 C301 C302 175.2(9) . . . . ? Zn43 N305 C311 C310 -169.8(6) 6_565 . . . ? Zn43 N305 C312 C313 167.6(8) 6_565 . . . ? Zn43 N312 C336 C335 -165.2(4) . . . . ? Zn43 N312 C332 C333 164.6(5) . . . . ? Zn32 N306 C314 C315 178.8(9) . . . . ? Zn32 N306 C318 C317 -179.8(9) . . . . ? Zn32 N307 C319 C320 177.3(8) . . . . ? Zn32 N307 C323 C322 179.6(7) . . . . ? Zn51 N311 C330 C331 172.8(14) 3_455 . . . ? Zn51 N311 C329 C328 -175.2(12) 3_455 . . . ? Zn51 N301 C305 C304 160.7(10) . . . . ? Zn51 N301 C301 C302 -162.3(11) . . . . ? Zn52 N306 C314 C315 174.3(12) . . . . ? Zn52 N306 C318 C317 -169.7(16) . . . . ? Zn52 N307 C319 C320 151.4(13) . . . . ? Zn52 N307 C323 C322 -165.8(11) . . . . ? loop_ _exptl_oxdiff_crystal_face_indexfrac_h _exptl_oxdiff_crystal_face_indexfrac_k _exptl_oxdiff_crystal_face_indexfrac_l _exptl_oxdiff_crystal_face_x _exptl_oxdiff_crystal_face_y _exptl_oxdiff_crystal_face_z 0.0000 -0.0000 -1.0000 0.0434 -0.0113 -0.0273 -0.0000 0.0000 1.0000 -0.0434 0.0113 0.0273 -0.0000 1.0000 0.0000 -0.0075 0.0894 -0.0488 0.0000 -1.0000 -0.0000 0.0075 -0.0894 0.0488 -2.0000 -0.0000 -1.0000 0.0071 -0.0538 -0.0996 2.0000 0.0000 1.0000 -0.0071 0.0538 0.0996 -2.0000 2.0000 -1.0000 -0.0080 0.1251 -0.1971 1.0000 -1.0000 -1.0000 0.0691 -0.0794 0.0576 1.0000 -0.0000 -1.0000 0.0615 0.0100 0.0088 -1.0000 0.0000 1.0000 -0.0615 -0.0100 -0.0088 -1.0000 -1.0000 2.0000 -0.0974 -0.0882 0.0673 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 -0.513 -0.586 -0.263 3451.8 821.7 ? 2 -0.175 -0.328 -0.425 3451.8 821.7 ?