#------------------------------------------------------------------------------ #$Date: 2024-06-13 05:30:55 +0300 (Thu, 13 Jun 2024) $ #$Revision: 292346 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/18/1571833.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_1571833 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 2024-02-07 _audit_creation_method ; Olex2 1.5-alpha (compiled 2024.01.24 svn.r2f8d729c for OlexSys, GUI svn.r6923) ; _cell_angle_alpha 90 _cell_angle_beta 100.460(3) _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 34.3369(12) _cell_length_b 15.0656(4) _cell_length_c 29.8140(12) _cell_measurement_reflns_used 12682 _cell_measurement_temperature 100.00(10) _cell_measurement_theta_max 66.2540 _cell_measurement_theta_min 2.6620 _cell_volume 15166.7(9) _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 0.995 _diffrn_measured_fraction_theta_max 0.993 _diffrn_measurement_details ; List of Runs (angles in degrees, time in seconds): # Type Start End Width t~exp~ \w \q \k \f Frames -------------------------------------------------------------------------- 1 \w 22.00 47.00 0.50 2.10 -- 83.27 -62.00 -35.00 50 2 \w 102.00 138.00 0.50 2.10 -- 83.27 62.00 102.00 72 3 \w 106.00 149.00 0.50 2.10 -- 83.27 57.00-120.00 86 4 \w 45.00 91.00 0.50 2.10 -- 83.27 -77.00-150.00 92 5 \w 12.00 44.00 0.50 2.10 -- 83.27 -37.00 150.00 64 6 \w 16.00 68.00 0.50 2.10 -- 83.27 -57.00 -60.00 104 7 \w 12.00 43.00 0.50 2.10 -- 83.27 -37.00-180.00 62 8 \w 13.00 38.00 0.50 2.10 -- 83.27 -37.00 -30.00 50 9 \w 95.00 145.00 0.50 2.10 -- 83.27 77.00 -30.00 100 10 \w 30.00 65.00 0.50 2.10 -- 83.27 -77.00-180.00 70 11 \w 70.00 96.00 0.50 2.10 -- 83.27 -77.00 90.00 52 12 \w 17.00 43.00 0.50 2.10 -- 83.27 -37.00 0.00 52 13 \w 22.00 63.00 0.50 2.10 -- 83.27 -77.00 90.00 82 14 \w 31.00 57.00 0.50 2.10 -- 83.27 -77.00 -90.00 52 15 \w 69.00 95.00 0.50 2.10 -- 83.27 -77.00 -90.00 52 16 \w 31.00 57.00 0.50 2.10 -- 83.27-125.00 60.00 52 17 \w 87.00 142.00 0.50 2.10 -- 83.27 125.00 -90.00 110 18 \w 84.00 109.00 0.50 2.10 -- 83.27 125.00-120.00 50 19 \w 16.00 63.00 0.50 2.10 -- 83.27 -57.00 -90.00 94 20 \w 66.00 94.00 0.50 2.10 -- 83.27 -77.00-120.00 56 21 \w -71.00 -13.00 0.50 2.10 -- -79.30 62.00 102.00 116 22 \w -146.00 -82.00 0.50 2.10 -- -79.30 -62.00 -35.00 128 23 \w -40.00 -15.00 0.50 2.10 -- -79.30 37.00-120.00 50 24 \w -39.00 -8.00 0.50 2.10 -- -79.30 37.00 -60.00 62 25 \w -39.00 -8.00 0.50 2.10 -- -79.30 37.00 -90.00 62 26 \w -122.00 -44.00 0.50 0.70 -- -55.02 -62.00 -35.00 156 27 \w -50.00 -17.00 0.50 0.70 -- -55.02 125.00-150.00 66 28 \w -24.00 14.00 0.50 0.70 -- -55.02 19.00 60.00 76 29 \w -99.00 -59.00 0.50 0.70 -- -55.02 125.00-150.00 80 30 \w 41.00 118.00 0.50 0.70 -- 51.52 62.00 102.00 154 31 \w -15.00 62.00 0.50 0.70 -- 51.52 -62.00 -35.00 154 ; _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 -0.0276596000 _diffrn_orient_matrix_UB_12 -0.0157691000 _diffrn_orient_matrix_UB_13 -0.0461276000 _diffrn_orient_matrix_UB_21 -0.0185155000 _diffrn_orient_matrix_UB_22 0.0924076000 _diffrn_orient_matrix_UB_23 0.0032103000 _diffrn_orient_matrix_UB_31 0.0312214000 _diffrn_orient_matrix_UB_32 0.0407671000 _diffrn_orient_matrix_UB_33 -0.0249622000 _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 0.0428 _diffrn_reflns_av_unetI/netI 0.0256 _diffrn_reflns_Laue_measured_fraction_full 0.995 _diffrn_reflns_Laue_measured_fraction_max 0.993 _diffrn_reflns_limit_h_max 41 _diffrn_reflns_limit_h_min -36 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_l_max 35 _diffrn_reflns_limit_l_min -35 _diffrn_reflns_number 70635 _diffrn_reflns_point_group_measured_fraction_full 0.995 _diffrn_reflns_point_group_measured_fraction_max 0.993 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 68.252 _diffrn_reflns_theta_min 2.617 _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 20.487 _exptl_absorpt_correction_T_max 0.312 _exptl_absorpt_correction_T_min 0.058 _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 1.386 _exptl_crystal_description block _exptl_crystal_F_000 5856 _exptl_crystal_size_max 0.2 _exptl_crystal_size_mid 0.14 _exptl_crystal_size_min 0.09 _refine_diff_density_max 0.706 _refine_diff_density_min -0.810 _refine_diff_density_rms 0.108 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.095 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 622 _refine_ls_number_reflns 13796 _refine_ls_number_restraints 21 _refine_ls_restrained_S_all 1.103 _refine_ls_R_factor_all 0.0800 _refine_ls_R_factor_gt 0.0653 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.1328P)^2^+19.9313P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2153 _refine_ls_wR_factor_ref 0.2282 _reflns_Friedel_coverage 0.000 _reflns_number_gt 9615 _reflns_number_total 13796 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file lt5068.cif _cod_data_source_block 4_10_24c _cod_database_code 1571833 _shelx_shelxl_version_number 2016/6 _chemical_oxdiff_formula '(Zn3 I6 N12 H24 C36) (C15 H16 O3)2 (C6 H12)2' _chemical_oxdiff_usercomment 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 0.260 _shelx_estimated_absorpt_t_min 0.105 _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-N306 \\sim Zn42-N306 with sigma of 0.02 Zn32-N307 \\sim Zn42-N307 with sigma of 0.02 I303-I304 \\sim I403-I404 with sigma of 0.04 I303-N306 \\sim I403-N306 with sigma of 0.04 I303-N307 \\sim I403-N307 with sigma of 0.04 I304-N306 \\sim I404-N306 with sigma of 0.04 I304-N307 \\sim I404-N307 with sigma of 0.04 I402-Zn41 \\sim I302-Zn31 with sigma of 0.02 I401-Zn41 \\sim I301-Zn31 with sigma of 0.02 Zn41-N301 \\sim Zn31-N301 with sigma of 0.02 I402-I401 \\sim I302-I301 with sigma of 0.04 I402-N301 \\sim I302-N301 with sigma of 0.04 I401-N301 \\sim I301-N301 with sigma of 0.04 I405-Zn43 \\sim I305-Zn33 with sigma of 0.02 I406-Zn43 \\sim I306-Zn33 with sigma of 0.02 Zn43-N312 \\sim Zn33-N312 with sigma of 0.02 I405-I406 \\sim I305-I306 with sigma of 0.04 I405-N312 \\sim I305-N312 with sigma of 0.04 I406-N312 \\sim I306-N312 with sigma of 0.04 3. Others Fixed Sof: I405(0.44604) I406(0.44604) I303(0.48436) I402(0.4781) Zn43(0.44604) I401(0.4781) I304(0.48436) Zn32(0.48436) Zn41(0.4781) I403(0.46778) Zn42(0.46778) I404(0.46778) I301(0.49339) Zn31(0.49339) I302(0.49339) I305(0.51584) Zn33(0.51584) I306(0.51584) I503(0.04785) I504(0.04785) Zn52(0.04785) I501(0.02851) I502(0.02851) Zn51(0.02851) I505(0.03812) I506(0.03812) Zn53(0.03812) Fixed Uiso: I503(0.08) I504(0.08) Zn52(0.08) I501(0.08) I502(0.08) Zn51(0.08) I505(0.08) I506(0.08) Zn53(0.08) 4.a Aromatic/amide H refined with riding coordinates: C313(H313), C314(H314), C334(H334), C333(H333), C311(H311), C318(H318), C321(H321), C310(H310), C319(H319), C323(H323), C320(H320), C304(H304), C302(H302), C329(H329), C324(H324), C330(H330), C336(H336), C337(H337), C305(H305), C316(H316), C301(H301), C332(H332), C331(H331), C315(H315) ; _smtbx_masks_void_probe_radius 1.2 _smtbx_masks_void_truncation_radius 1.2 _shelx_res_file ; TITL 2024ncs7006a_rc1_a.res in C2/c 2024ncs7006a_rc1.res created by SHELXL-2016/6 at 14:01:12 on 07-Feb-2024 REM Old TITL 2024NCS7006a_RC1 in C2/c REM SHELXT solution in C2/c REM R1 0.425, Rweak 0.095, Alpha 0.077, Orientation as input REM Formula found by SHELXT: C72 N23 Zn51 I502 CELL 1.54184 34.3369 15.0656 29.814 90 100.46 90 ZERR 8 0.0012 0.0004 0.0012 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 I303 Zn32 I403 Zn42 SADI I304 Zn32 I404 Zn42 SADI Zn32 N306 Zn42 N306 SADI Zn32 N307 Zn42 N307 SADI 0.04 I303 I304 I403 I404 SADI 0.04 I303 N306 I403 N306 SADI 0.04 I303 N307 I403 N307 SADI 0.04 I304 N306 I404 N306 SADI 0.04 I304 N307 I404 N307 SADI I402 Zn41 I302 Zn31 SADI I401 Zn41 I301 Zn31 SADI Zn41 N301 Zn31 N301 SADI 0.04 I402 I401 I302 I301 SADI 0.04 I402 N301 I302 N301 SADI 0.04 I401 N301 I301 N301 SADI I405 Zn43 I305 Zn33 SADI I406 Zn43 I306 Zn33 SADI Zn43 N312 Zn33 N312 SADI 0.04 I405 I406 I305 I306 SADI 0.04 I405 N312 I305 N312 SADI 0.04 I406 N312 I306 N312 L.S. 10 0 0 PLAN 66 SIZE 0.09 0.14 0.2 TEMP -173 CONF FREE Zn51 C301 FREE Zn52 H315 FREE Zn52 C315 BOND $H list 4 MORE -1 ABIN fmap 2 53 ACTA OMIT -10 0 4 OMIT 1 3 0 OMIT 6 0 8 REM REM REM WGHT 0.132800 19.931299 FVAR 0.07405 PART 1 I405 3 0.887161 0.262108 0.938459 10.44604 0.11125 0.05042 = 0.20178 0.00756 -0.04103 0.00003 I406 3 0.980729 0.354122 0.862121 10.44604 0.14906 0.11954 = 0.15998 -0.00814 -0.04507 0.05043 I303 3 0.621281 0.262604 0.570725 10.48436 0.14981 0.06337 = 0.24998 -0.01803 -0.12645 0.00377 I402 3 0.375323 0.657863 0.807211 10.47810 0.16953 0.06031 = 0.11305 -0.00912 -0.00377 -0.01457 ZN43 5 0.923366 0.380346 0.902169 10.44604 0.11746 0.05075 = 0.15600 -0.00458 -0.06098 0.01069 I401 3 0.269123 0.732957 0.705967 10.47810 0.14209 0.05479 = 0.20120 0.03060 0.02259 0.01939 I304 3 0.660373 0.452169 0.466592 10.48436 0.11355 0.23139 = 0.14939 -0.09774 -0.02729 0.01700 ZN32 5 0.635639 0.417545 0.539612 10.48436 0.09854 0.07404 = 0.15071 -0.03655 -0.04581 0.01727 ZN41 5 0.329722 0.638407 0.731132 10.47810 0.11951 0.03882 = 0.12419 0.00855 -0.00596 -0.00573 PART 0 N303 4 0.430918 0.777721 0.559869 11.00000 0.09573 0.07072 = 0.10312 0.00904 -0.02441 -0.00053 N308 4 0.780801 0.552095 0.724308 11.00000 0.07226 0.03585 = 0.12869 -0.00392 -0.03069 0.00337 N305 4 0.438172 1.024366 0.451826 11.00000 0.10138 0.06395 = 0.09008 0.00649 -0.01705 0.00898 N312 4 0.879912 0.448480 0.859511 11.00000 0.08115 0.04412 = 0.12221 -0.00963 -0.03081 0.00134 N309 4 0.766486 0.688747 0.684337 11.00000 0.09251 0.04304 = 0.11832 0.00199 -0.02253 0.00900 N302 4 0.465341 0.643167 0.582816 11.00000 0.10070 0.06221 = 0.09902 0.00568 -0.03915 -0.00761 N304 4 0.483464 0.732183 0.524492 11.00000 0.08945 0.06147 = 0.10452 0.00303 -0.03162 0.00171 N310 4 0.818104 0.680017 0.749577 11.00000 0.08766 0.03947 = 0.13183 -0.00296 -0.03395 0.00051 N306 4 0.584160 0.486785 0.542656 11.00000 0.10364 0.09854 = 0.13869 -0.00710 -0.04068 -0.00429 C309 1 0.451426 0.873552 0.503993 11.00000 0.08674 0.05668 = 0.08199 0.00022 -0.02528 0.00566 C317 1 0.520816 0.598069 0.547986 11.00000 0.08741 0.05849 = 0.10703 0.00022 -0.04230 -0.00240 C313 1 0.468269 0.966230 0.446883 11.00000 0.06619 0.06666 = 0.09695 0.00583 -0.01211 0.00679 AFIX 43 H313 2 0.484697 0.979051 0.425274 11.00000 -1.20000 AFIX 0 C326 1 0.794450 0.725620 0.716709 11.00000 0.07699 0.04885 = 0.13109 0.00358 -0.02858 0.00421 C327 1 0.809462 0.594275 0.752560 11.00000 0.07972 0.04172 = 0.11546 -0.00178 -0.02775 0.00215 C307 1 0.455910 0.787250 0.531041 11.00000 0.09147 0.06470 = 0.09620 0.00623 -0.02248 0.00361 N311 4 0.813941 1.003038 0.722033 11.00000 0.15502 0.03987 = 0.17814 -0.01103 -0.00353 -0.01508 C314 1 0.474923 0.889470 0.472915 11.00000 0.09226 0.05428 = 0.09999 -0.00067 -0.03418 0.00221 AFIX 43 H314 2 0.495362 0.849234 0.469061 11.00000 -1.20000 AFIX 0 N307 4 0.673837 0.470907 0.595181 11.00000 0.09873 0.05557 = 0.19850 -0.03508 -0.07938 0.02451 C335 1 0.833859 0.543752 0.790506 11.00000 0.07607 0.04279 = 0.11236 -0.00287 -0.02794 0.00327 C325 1 0.762036 0.601580 0.689822 11.00000 0.07540 0.04692 = 0.12396 -0.00504 -0.02208 0.00690 C308 1 0.487707 0.660201 0.551431 11.00000 0.09852 0.05414 = 0.10642 0.01108 -0.04527 0.00005 C334 1 0.826545 0.455540 0.797060 11.00000 0.10087 0.04108 = 0.12558 -0.00705 -0.05001 -0.00153 AFIX 43 H334 2 0.805405 0.425904 0.777881 11.00000 -1.20000 AFIX 0 C322 1 0.731655 0.556678 0.656630 11.00000 0.08645 0.04041 = 0.12533 -0.00580 -0.04326 0.01294 C333 1 0.850183 0.411167 0.831620 11.00000 0.10584 0.05138 = 0.11182 0.01024 -0.03606 0.00043 AFIX 43 H333 2 0.844946 0.350104 0.835818 11.00000 -1.20000 AFIX 0 C306 1 0.437608 0.702560 0.585380 11.00000 0.09790 0.06185 = 0.10164 0.00809 -0.02532 -0.00214 C328 1 0.801117 0.822407 0.717158 11.00000 0.09646 0.05019 = 0.11961 0.00105 -0.00756 0.00383 N301 4 0.360476 0.657489 0.676057 11.00000 0.20852 0.06264 = 0.18691 -0.00997 0.06662 -0.03507 C311 1 0.417489 1.006869 0.483374 11.00000 0.10602 0.08374 = 0.12154 0.01615 0.01399 0.03481 AFIX 43 H311 2 0.398380 1.049487 0.488500 11.00000 -1.20000 AFIX 0 C303 1 0.411649 0.688114 0.616889 11.00000 0.10442 0.06605 = 0.10091 -0.00147 -0.01143 0.00663 C318 1 0.537291 0.592832 0.510902 11.00000 0.11390 0.06802 = 0.13501 -0.01199 -0.05059 0.02029 AFIX 43 H318 2 0.527514 0.628715 0.485110 11.00000 -1.20000 AFIX 0 C321 1 0.708056 0.602125 0.620915 11.00000 0.09574 0.06696 = 0.13612 -0.00775 -0.04052 0.00834 AFIX 43 H321 2 0.711543 0.664014 0.616990 11.00000 -1.20000 AFIX 0 C310 1 0.421284 0.930336 0.510170 11.00000 0.11159 0.09978 = 0.11559 0.01257 0.00909 0.03326 AFIX 43 H310 2 0.404279 0.918126 0.531238 11.00000 -1.20000 AFIX 0 C319 1 0.568478 0.535582 0.509741 11.00000 0.09962 0.06794 = 0.15035 -0.00653 -0.04353 0.01714 AFIX 43 H319 2 0.578885 0.532606 0.482351 11.00000 -1.20000 AFIX 0 C323 1 0.724233 0.467667 0.660967 11.00000 0.11209 0.04732 = 0.18017 0.00146 -0.08188 0.00839 AFIX 43 H323 2 0.738035 0.434676 0.686058 11.00000 -1.20000 AFIX 0 C320 1 0.680041 0.556680 0.591850 11.00000 0.13060 0.06039 = 0.14659 -0.02272 -0.07610 0.03453 AFIX 43 H320 2 0.664045 0.588497 0.567802 11.00000 -1.20000 AFIX 0 C304 1 0.418077 0.624618 0.650629 11.00000 0.13272 0.09419 = 0.15936 0.03668 0.04786 0.00748 AFIX 43 H304 2 0.441234 0.588993 0.653619 11.00000 -1.20000 AFIX 0 C302 1 0.377863 0.732046 0.616144 11.00000 0.17456 0.07958 = 0.14447 0.03097 0.03400 0.01436 AFIX 43 H302 2 0.371982 0.778125 0.594207 11.00000 -1.20000 AFIX 0 C329 1 0.779375 0.879435 0.685635 11.00000 0.14571 0.03909 = 0.20486 0.02144 -0.05238 -0.00058 AFIX 43 H329 2 0.759364 0.857552 0.661972 11.00000 -1.20000 AFIX 0 C324 1 0.696576 0.427540 0.628432 11.00000 0.14539 0.05246 = 0.23809 -0.00670 -0.11889 0.00751 AFIX 43 H324 2 0.693602 0.364971 0.629892 11.00000 -1.20000 AFIX 0 C330 1 0.787924 0.970947 0.689834 11.00000 0.14619 0.07497 = 0.27147 0.05822 0.01312 0.03971 AFIX 43 H330 2 0.773803 1.010444 0.667875 11.00000 -1.20000 AFIX 0 C336 1 0.861897 0.583861 0.819783 11.00000 0.14201 0.04390 = 0.20180 0.01868 -0.10651 -0.00582 AFIX 43 H336 2 0.866618 0.645471 0.816584 11.00000 -1.20000 AFIX 0 C337 1 0.884585 0.536197 0.855343 11.00000 0.14237 0.05604 = 0.19718 0.00629 -0.10053 -0.00098 AFIX 43 H337 2 0.903702 0.566508 0.877002 11.00000 -1.20000 AFIX 0 C305 1 0.393221 0.611396 0.679013 11.00000 0.22444 0.07332 = 0.14925 0.01674 0.01998 0.04394 AFIX 43 H305 2 0.399225 0.567469 0.702095 11.00000 -1.20000 AFIX 0 C316 1 0.535939 0.546783 0.585669 11.00000 0.13736 0.10523 = 0.18391 0.04835 -0.02888 0.04283 AFIX 43 H316 2 0.525775 0.547426 0.613254 11.00000 -1.20000 AFIX 0 C301 1 0.351244 0.717664 0.643358 11.00000 0.14348 0.07709 = 0.18709 0.02727 0.05516 0.02768 AFIX 43 H301 2 0.326902 0.749212 0.639338 11.00000 -1.20000 AFIX 0 C332 1 0.829248 0.861761 0.749254 11.00000 0.20326 0.05316 = 0.14132 0.01192 -0.05107 -0.01652 AFIX 43 H332 2 0.845302 0.826109 0.771590 11.00000 -1.20000 AFIX 0 C331 1 0.834622 0.950962 0.749733 11.00000 0.27860 0.04629 = 0.18100 0.00828 -0.04723 -0.04237 AFIX 43 H331 2 0.855029 0.975468 0.772105 11.00000 -1.20000 AFIX 0 PART 2 I403 3 0.613310 0.257781 0.591196 10.46778 0.15039 0.05904 = 0.32786 -0.01813 -0.10445 -0.00294 ZN42 5 0.629756 0.398979 0.551910 10.46778 0.09849 0.05986 = 0.23105 -0.02581 -0.09872 0.01739 I404 3 0.652676 0.413264 0.476439 10.46778 0.10710 0.23547 = 0.23192 -0.13878 -0.04822 0.03287 I301 3 0.251785 0.716896 0.680196 10.49339 0.25193 0.07599 = 0.40714 0.09504 0.19713 0.07017 ZN31 5 0.315081 0.642704 0.714956 10.49339 0.28345 0.04072 = 0.20081 0.00337 0.10945 -0.00122 I302 3 0.352661 0.678823 0.795310 10.49339 0.39577 0.10802 = 0.23621 -0.08035 0.14734 -0.12202 I305 3 0.881895 0.264759 0.945461 10.51584 0.11262 0.05896 = 0.08916 -0.00478 0.01541 -0.01740 ZN33 5 0.920319 0.374539 0.905588 10.51584 0.06719 0.04841 = 0.06211 -0.00218 -0.00832 -0.00181 I306 3 0.975208 0.345672 0.861198 10.51584 0.08248 0.08798 = 0.07077 0.00708 0.00256 0.01718 PART 3 I503 3 0.596253 0.268182 0.607338 10.04785 10.08000 I504 3 0.644272 0.416415 0.494193 10.04785 10.08000 ZN52 5 0.619086 0.396301 0.565972 10.04785 10.08000 I501 3 0.240640 0.697971 0.644534 10.02851 10.08000 I502 3 0.318994 0.703796 0.776129 10.02851 10.08000 ZN51 5 0.303284 0.646654 0.691055 10.02851 10.08000 PART 0 C315 1 0.569740 0.490708 0.578299 11.00000 0.11455 0.09321 = 0.20998 0.03493 -0.06042 0.03511 AFIX 43 H315 2 0.581602 0.454221 0.603026 11.00000 -1.20000 AFIX 0 PART 3 I505 3 0.860729 0.279635 0.955728 10.03812 10.08000 I506 3 0.968962 0.344002 0.885736 10.03812 10.08000 ZN53 5 0.908201 0.378113 0.919354 10.03812 10.08000 HKLF 4 REM 2024ncs7006a_rc1_a.res in C2/c REM R1 = 0.0653 for 9615 Fo > 4sig(Fo) and 0.0800 for all 13796 data REM 622 parameters refined using 21 restraints END WGHT 0.1328 19.9720 REM Highest difference peak 0.706, deepest hole -0.810, 1-sigma level 0.108 Q1 1 0.3551 0.7038 0.7558 11.00000 0.05 0.71 Q2 1 0.9600 0.3149 0.8991 11.00000 0.05 0.57 Q3 1 0.6561 0.4112 0.5179 11.00000 0.05 0.52 Q4 1 0.5798 0.2683 0.6243 11.00000 0.05 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40.25 4 6 1 1500.37 40.30 4 -6 1 1513.59 40.23 4 6 1 1493.54 39.91 4 6 1 1500.77 39.98 -4 6 -1 1473.88 39.90 -4 6 -2 2018.16 54.70 4 6 2 2036.73 54.76 4 6 2 2020.08 55.11 -4 -6 -2 2034.34 55.06 4 -6 2 2045.39 55.05 -4 6 -2 1988.41 54.71 4 6 2 2012.64 54.72 4 6 2 2053.26 54.80 -4 6 -3 47.04 1.79 4 6 3 50.81 2.06 4 6 3 56.33 2.64 -4 -6 -3 58.27 2.36 4 6 3 44.32 1.93 4 6 3 50.77 1.84 -4 6 -3 59.04 1.81 -4 6 -4 127.48 3.68 4 6 4 116.97 3.81 -4 -6 -4 133.31 4.18 4 6 4 129.35 4.38 4 6 4 124.32 3.70 -4 6 -4 128.94 3.69 4 6 5 349.06 9.50 -4 6 -5 349.33 9.49 4 6 5 362.80 9.58 -4 -6 -5 358.92 9.98 4 6 5 336.62 10.09 -4 6 -5 326.78 9.43 4 6 5 332.05 9.50 -4 6 -6 257.49 6.96 4 6 6 261.01 6.95 4 6 6 263.12 7.04 -4 -6 -6 262.42 7.48 4 6 6 240.27 7.60 4 6 6 235.87 6.97 -4 6 -6 239.53 6.88 4 -6 6 233.16 7.00 4 6 7 276.92 7.86 -4 -6 -7 289.58 8.43 4 6 7 282.21 8.59 4 -6 7 290.00 7.91 -4 6 -7 276.92 7.93 4 6 7 286.26 7.92 4 6 8 65.52 2.30 -4 -6 -8 74.20 3.03 4 6 8 77.18 3.45 -4 6 -8 64.77 2.42 4 -6 8 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3.79 1.51 12 4 -16 4.72 1.40 12 4 -15 2.21 1.30 12 4 -15 0.47 0.99 12 4 -15 2.33 1.30 12 4 -15 1.36 1.07 12 -4 -15 2.11 1.11 12 -4 -15 1.38 1.18 12 4 -15 2.44 2.90 12 4 -15 1.31 1.53 12 -4 -15 2.57 1.24 12 4 -15 3.19 1.36 12 4 -14 59.69 2.18 12 4 -14 64.35 2.40 12 -4 -14 73.33 2.36 12 4 -14 65.03 2.18 12 -4 -14 70.05 2.28 12 -4 -14 61.73 4.67 12 4 -14 56.96 3.68 12 4 -14 60.32 2.57 12 4 -14 66.23 2.48 12 4 -13 18.19 1.23 12 4 -13 17.52 1.33 12 -4 -13 20.93 1.32 12 4 -13 19.12 1.14 12 -4 -13 18.79 1.24 12 -4 -13 21.68 3.86 -12 4 13 16.54 2.75 12 4 -13 17.34 2.56 12 4 -13 17.69 1.75 12 4 -13 21.63 1.51 12 4 -12 22.23 1.46 12 4 -12 25.01 1.48 12 -4 -12 28.87 1.48 12 4 -12 27.01 1.28 12 -4 -12 29.84 1.42 12 -4 -12 29.99 4.18 12 4 -12 25.83 2.72 -12 4 12 25.71 2.90 12 4 -12 19.59 1.64 12 4 -12 29.63 1.92 12 4 -11 462.74 12.79 12 4 -11 453.68 12.82 12 -4 -11 472.36 12.83 12 4 -11 457.07 12.71 12 -4 -11 474.64 12.77 12 -4 -11 524.69 14.90 12 4 -11 489.65 14.13 12 4 -11 461.85 13.63 -12 4 11 497.42 13.68 12 4 -11 442.19 12.92 12 4 -11 463.96 12.91 12 4 -10 28.40 1.17 12 4 -10 21.27 1.58 12 4 -10 24.13 1.38 12 -4 -10 28.96 1.44 12 4 -10 30.46 1.26 12 -4 -10 29.12 1.39 12 -4 -10 23.53 2.53 12 -4 -10 22.98 4.20 -12 4 10 20.39 2.55 12 4 -10 25.53 2.48 12 4 -10 20.36 3.60 12 4 -10 29.93 1.83 12 4 -9 7.69 0.91 12 4 -9 8.14 1.41 12 -4 -9 11.50 1.15 12 4 -9 3.64 1.04 12 4 -9 12.16 0.99 12 -4 -9 7.29 1.14 12 -4 -9 7.36 2.20 12 -4 -9 5.20 4.19 12 4 -9 4.90 2.14 12 4 -9 4.58 3.51 -12 4 9 4.54 2.19 12 4 -9 9.94 1.56 12 4 -8 458.76 12.20 12 4 -8 421.32 12.03 12 -4 -8 434.00 12.12 12 -4 -8 424.86 12.08 12 4 -8 438.33 12.02 -12 4 8 428.33 12.65 12 -4 -8 440.71 12.81 12 -4 -8 424.66 14.19 12 4 -8 418.56 13.52 12 4 -8 462.04 12.66 -12 4 8 427.17 12.11 12 4 -7 20.43 1.56 12 4 -7 19.66 1.84 12 4 -7 24.99 1.22 12 -4 -7 28.35 1.40 12 4 -7 32.25 1.24 12 -4 -7 24.82 1.41 12 -4 -7 11.20 2.38 -12 4 7 18.80 2.44 12 4 -7 14.53 4.12 -12 4 7 19.31 1.40 12 4 -7 30.83 1.75 12 4 -6 1967.44 52.69 12 4 -6 1947.10 52.59 12 4 -6 1962.54 52.69 12 -4 -6 1871.49 52.60 12 -4 -6 1846.51 53.06 -12 4 6 2019.47 52.97 12 4 -6 1885.47 53.70 12 4 -6 1951.74 52.66 -12 4 6 1990.05 52.62 12 4 -5 6.90 1.42 12 4 -5 10.55 1.09 12 -4 -5 11.91 0.95 12 -4 -5 8.74 1.69 -12 4 5 13.43 1.68 12 4 -5 6.48 3.86 -12 4 5 12.45 0.93 12 4 -5 12.41 1.22 12 4 -4 256.70 7.49 12 4 -4 265.53 7.45 12 -4 -4 267.81 7.41 12 -4 -4 261.77 7.76 12 4 -4 248.64 8.90 -12 4 4 270.74 7.69 -12 4 4 266.62 7.35 12 4 -4 275.37 7.41 12 4 -3 66.30 2.06 12 4 -3 59.39 2.19 12 -4 -3 62.57 1.97 12 -4 -3 60.75 2.37 -12 4 3 59.62 2.34 -12 -4 3 59.46 2.13 12 4 -3 56.84 4.12 -12 4 3 58.06 1.89 12 4 -3 70.05 2.03 12 -4 -2 17.66 1.16 12 4 -2 17.91 1.07 12 4 -2 16.95 0.80 12 4 -2 15.98 1.30 12 -4 -2 17.45 0.93 12 -4 -2 18.39 1.34 -12 -4 2 16.87 1.12 12 4 -2 14.66 3.36 -12 4 2 15.24 0.83 12 4 -1 1276.06 34.81 12 4 -1 1296.91 34.72 12 -4 -1 1243.77 34.79 12 4 -1 1279.91 34.80 12 -4 -1 1280.18 34.77 12 -4 -1 1248.32 34.96 -12 -4 1 1334.42 34.91 12 4 -1 1318.44 35.70 12 -4 0 123.42 3.68 12 4 0 126.20 3.53 12 4 0 107.44 3.76 12 4 0 121.21 3.65 12 -4 0 130.41 3.60 -12 -4 0 133.74 3.79 12 -4 0 119.29 3.82 12 4 0 114.90 5.07 12 4 0 129.82 4.13 12 -4 0 121.48 3.98 12 4 1 357.28 9.75 12 4 1 355.10 9.87 12 4 1 351.69 9.84 12 -4 1 357.40 9.79 -12 -4 -1 379.17 9.99 12 -4 1 329.02 9.94 12 4 1 354.31 10.66 12 4 1 368.98 10.12 12 -4 1 348.16 10.04 12 4 2 433.16 11.82 12 -4 2 433.15 11.82 12 4 2 431.47 11.92 12 4 2 430.50 11.90 -12 -4 -2 445.30 12.07 12 -4 2 401.64 11.99 12 4 2 425.86 12.59 12 4 2 438.17 12.20 12 4 2 436.57 11.78 12 -4 2 430.42 12.05 12 4 3 75.00 2.26 12 4 3 72.99 2.49 12 -4 3 71.83 2.24 12 4 3 76.12 2.39 12 -4 3 78.31 2.42 -12 -4 -3 76.42 2.63 12 -4 3 66.24 2.45 12 4 3 75.46 3.37 12 4 3 74.06 3.13 12 4 3 73.66 2.20 -12 4 -3 75.45 2.34 12 -4 3 71.03 2.63 12 4 4 25.38 1.31 12 4 4 23.37 1.48 12 -4 4 27.53 1.08 12 4 4 28.00 1.13 12 -4 4 29.97 1.36 -12 -4 -4 24.72 1.61 12 4 4 26.36 1.62 12 -4 4 25.40 1.36 12 4 4 24.23 2.31 12 4 4 23.37 2.34 12 -4 4 25.39 1.58 12 4 4 25.52 1.06 -12 4 -4 24.97 1.31 12 4 5 8.90 1.06 12 4 5 7.49 0.86 12 -4 5 7.13 0.78 12 -4 5 7.68 1.12 12 4 5 13.78 1.54 -12 -4 -5 12.72 1.53 12 4 5 7.05 2.28 12 4 5 12.71 0.84 12 -4 5 8.67 1.34 -12 4 -5 9.45 1.16 12 4 6 49.86 1.86 12 4 6 51.20 1.77 12 -4 6 47.26 1.68 12 -4 6 50.33 1.92 -12 -4 -6 55.02 2.43 12 4 6 58.88 2.35 -12 4 -6 52.40 1.97 12 4 6 50.61 1.71 12 4 6 48.61 2.91 12 -4 6 52.93 2.07 12 4 7 217.84 6.30 12 -4 7 220.02 6.21 12 4 7 227.54 6.26 -12 -4 -7 221.32 6.20 12 -4 7 226.85 6.34 -12 4 -7 206.01 6.21 12 4 7 245.42 6.76 12 4 7 217.33 6.89 12 4 7 222.70 6.21 -12 4 -7 228.20 6.36 12 4 8 582.29 16.14 12 -4 8 589.12 16.07 12 4 8 560.45 16.12 12 4 8 613.98 16.11 -12 4 -8 567.83 16.08 12 -4 8 601.48 16.18 -12 -4 -8 584.38 16.07 12 4 8 613.81 16.55 12 4 8 570.57 16.54 12 4 8 597.82 16.06 -12 4 -8 586.25 16.18 12 4 9 15.00 1.12 12 4 9 15.08 1.29 12 -4 9 18.05 1.05 12 4 9 15.69 1.42 -12 -4 -9 15.32 1.17 -12 4 -9 14.96 1.10 12 -4 9 17.38 1.36 12 4 9 16.98 2.08 12 -4 9 21.45 2.16 12 4 9 16.64 2.40 -12 4 -9 19.85 1.64 12 4 9 14.43 1.16 12 4 10 399.53 11.28 12 4 10 407.69 11.25 12 -4 10 416.60 11.20 12 4 10 427.62 11.26 -12 -4 -10 390.09 11.20 12 -4 10 397.08 11.30 -12 4 -10 402.36 11.22 -12 -4 -10 398.61 11.83 12 4 10 409.20 11.82 12 -4 10 406.42 11.56 -12 4 -10 414.32 11.36 12 4 10 392.65 11.66 12 4 10 402.94 11.20 12 4 11 32.97 1.58 12 4 11 31.15 1.58 12 4 11 32.74 1.45 12 -4 11 34.77 1.36 -12 4 -11 31.48 1.42 12 -4 11 29.11 1.56 -12 -4 -11 31.70 1.37 -12 -4 -11 39.05 2.28 12 4 11 38.37 2.51 12 -4 11 38.09 2.22 -12 4 -11 34.51 1.81 12 4 11 33.86 2.41 12 4 11 31.45 1.50 12 4 12 111.18 3.40 12 4 12 108.50 3.31 12 4 12 118.04 3.35 12 -4 12 112.55 3.24 -12 4 -12 106.17 3.31 -12 -4 -12 94.41 3.20 12 -4 12 96.11 3.35 12 -4 12 113.59 3.78 12 4 12 109.03 4.33 -12 -4 -12 105.37 4.08 -12 4 -12 112.11 3.49 12 4 12 105.60 3.34 12 4 12 110.17 3.97 12 -4 13 5.60 1.09 12 4 13 6.71 1.09 -12 4 -13 6.88 1.08 12 4 13 6.54 1.23 12 -4 13 8.33 0.94 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1.43 12 6 -13 18.99 1.66 12 6 -13 19.04 1.45 12 -6 -13 21.70 1.35 -12 6 13 17.09 2.73 12 6 -13 17.43 1.78 -12 6 13 16.88 1.55 12 6 -13 16.16 1.49 12 -6 -12 8.34 1.24 12 -6 -12 9.06 1.14 -12 6 12 7.80 1.06 12 6 -12 8.49 1.51 12 6 -12 6.78 1.34 12 6 -12 9.84 1.61 -12 6 12 6.83 1.32 12 6 -12 8.08 1.31 12 -6 -11 108.91 3.23 12 -6 -11 106.44 3.24 -12 6 11 107.86 3.16 12 6 -11 95.12 3.46 12 6 -11 108.21 3.33 -12 6 11 102.33 3.30 12 6 -11 107.45 3.44 12 6 -10 227.70 6.27 12 6 -10 204.86 6.33 12 -6 -10 225.41 6.17 12 -6 -10 214.72 6.16 12 -6 -10 207.24 7.13 -12 6 10 210.65 6.19 12 6 -10 188.92 6.18 12 6 -10 242.85 6.33 12 6 -9 61.49 2.50 12 6 -9 54.96 2.42 12 -6 -9 69.42 2.26 12 -6 -9 50.68 3.23 -12 6 9 62.46 3.28 -12 6 9 65.12 2.27 12 6 -9 60.27 2.29 12 6 -9 64.12 2.48 12 6 -8 119.63 3.45 12 6 -8 96.71 3.70 12 6 -8 132.74 3.85 12 6 -8 131.46 3.72 12 -6 -8 115.50 3.62 12 -6 -8 119.17 4.50 -12 6 8 115.67 4.47 -12 6 8 117.03 3.64 12 6 -8 138.03 3.83 12 6 -7 70.71 2.42 12 6 -7 67.59 2.67 12 6 -7 62.40 2.39 12 6 -7 68.60 2.14 12 -6 -7 69.33 2.35 12 -6 -7 63.79 3.19 -12 6 7 80.99 3.29 -12 6 7 77.55 2.38 12 6 -7 71.43 2.57 12 6 -6 1962.10 51.04 12 6 -6 1900.95 50.91 12 6 -6 2069.66 51.10 12 -6 -6 1862.83 50.95 12 -6 -6 1825.49 51.52 -12 6 6 1987.22 51.49 -12 6 6 1931.04 50.99 12 6 -6 1963.35 51.04 12 6 -5 9.83 1.32 12 6 -5 10.77 1.86 12 -6 -5 15.16 1.30 12 -6 -5 10.17 2.25 -12 6 5 12.30 2.38 -12 -6 5 10.06 1.77 -12 6 5 11.08 1.31 12 6 -5 12.83 1.63 12 6 -4 25.33 1.41 12 6 -4 31.19 1.75 12 -6 -4 26.02 1.28 12 -6 -4 22.15 1.98 -12 6 4 23.24 2.12 -12 -6 4 23.08 1.78 -12 6 4 24.01 1.30 12 6 -4 29.26 1.56 12 6 -3 690.90 19.14 12 6 -3 692.62 19.18 12 -6 -3 709.97 19.14 12 -6 -3 658.18 19.50 -12 -6 3 716.47 19.44 -12 6 3 707.68 19.06 12 6 -2 101.19 3.26 12 6 -2 95.49 3.40 12 -6 -2 107.61 3.24 12 -6 -2 103.63 3.72 -12 -6 2 116.41 3.60 -12 6 2 113.14 3.17 -12 6 1 209.70 6.12 12 6 -1 215.38 6.06 12 6 -1 222.50 6.31 12 6 -1 216.80 6.24 12 -6 -1 213.75 6.20 12 -6 -1 214.02 6.60 -12 -6 1 241.06 6.56 -12 6 1 221.85 6.14 12 6 -1 232.00 6.18 -12 6 0 251.07 7.12 12 6 0 244.45 7.28 12 6 0 254.64 7.07 12 6 0 248.28 7.23 12 -6 0 258.90 7.20 -12 -6 0 271.27 7.54 12 -6 0 248.46 7.55 -12 6 0 265.95 7.13 12 6 0 261.90 7.15 -12 6 -1 180.89 5.22 12 6 1 184.46 5.40 12 6 1 181.94 5.16 12 6 1 175.01 5.34 12 -6 1 181.74 5.29 -12 -6 -1 198.64 5.69 12 -6 1 170.44 5.65 12 6 1 196.59 5.26 -12 6 -1 192.75 5.24 12 -6 1 176.89 5.62 12 6 2 747.36 20.51 -12 6 -2 760.94 20.54 12 6 2 778.07 20.65 12 6 2 755.74 20.65 12 -6 2 748.87 20.60 -12 -6 -2 762.54 20.96 12 -6 2 715.42 20.92 12 6 2 767.36 20.55 12 -6 2 714.83 20.80 -12 6 -3 14.44 1.20 12 6 3 13.73 0.93 12 6 3 16.68 1.39 12 6 3 14.88 1.53 12 -6 3 13.23 1.17 -12 -6 -3 19.60 1.77 12 -6 3 16.71 1.69 12 6 3 19.82 1.18 12 -6 3 18.26 1.74 12 6 4 133.82 3.87 -12 6 -4 121.57 3.72 12 6 4 123.84 3.65 12 6 4 125.36 3.88 12 -6 4 129.41 3.76 -12 -6 -4 128.23 4.24 12 -6 4 121.53 4.15 12 6 4 130.14 3.71 -12 6 -4 125.73 3.79 12 -6 4 121.46 4.01 12 6 5 47.96 1.91 -12 6 -5 43.87 1.78 12 6 5 48.71 1.65 12 -6 5 50.91 1.79 -12 -6 -5 50.69 2.40 12 -6 5 49.43 2.25 12 6 5 51.02 2.55 12 6 5 51.54 1.76 12 -6 5 50.21 2.10 -12 6 -5 44.68 1.85 12 6 6 3.91 1.15 12 6 6 3.94 0.82 12 6 6 3.41 1.23 12 -6 6 4.60 0.99 -12 -6 -6 6.78 1.67 12 6 6 6.53 1.91 12 -6 6 9.14 1.46 12 6 6 6.02 1.02 12 -6 6 5.49 1.30 -12 6 -6 5.56 1.21 12 6 7 60.90 2.40 12 6 7 66.57 2.23 12 6 7 59.69 2.40 -12 -6 -7 75.06 2.22 12 -6 7 73.90 2.33 12 6 7 71.47 3.19 -12 -6 -7 69.15 3.05 12 6 7 68.70 2.32 -12 6 -7 65.90 2.41 12 -6 7 69.30 2.49 12 6 8 631.64 17.16 12 6 8 613.19 17.05 12 -6 8 612.91 17.10 -12 -6 -8 605.89 17.02 12 6 8 649.22 17.74 -12 -6 -8 649.16 17.79 -12 6 -8 609.64 17.11 12 6 8 644.02 17.07 12 -6 8 624.49 17.18 12 6 9 30.60 1.66 12 6 9 32.77 1.41 -12 -6 -9 29.90 1.37 -12 -6 -9 31.22 2.43 12 6 9 27.42 1.51 -12 6 -9 30.66 1.72 -12 -6 -10 292.15 8.63 12 6 10 317.52 8.79 12 6 10 316.24 8.66 -12 6 -10 309.45 8.78 12 6 10 312.75 8.68 12 6 11 29.09 1.69 12 6 11 31.73 1.45 12 6 11 27.11 1.52 -12 -6 -11 26.02 1.41 12 -6 11 28.46 2.29 12 6 11 28.15 1.56 -12 6 -11 31.68 1.84 12 6 12 18.37 1.52 12 6 12 15.05 1.20 -12 -6 -12 10.75 1.22 12 6 12 14.24 2.48 -12 6 -12 14.33 1.70 12 6 12 12.06 1.38 12 -6 12 13.31 2.05 12 6 13 13.59 1.56 12 6 13 10.64 1.23 -12 -6 -13 6.61 1.16 -12 -6 -13 10.59 2.43 12 6 13 11.27 2.69 -12 6 -13 11.88 1.76 12 6 13 8.93 1.48 12 -6 13 9.59 2.03 12 6 14 27.28 1.84 12 6 14 26.13 1.53 -12 -6 -14 21.65 2.75 12 -6 14 21.64 2.18 12 6 14 23.84 3.10 -12 6 -14 23.22 1.88 12 6 14 24.43 1.78 12 6 15 6.11 1.59 -12 -6 -15 1.59 1.02 12 6 15 6.57 1.31 12 6 15 6.27 2.96 -12 6 -15 3.30 1.61 12 6 15 3.52 1.60 12 6 16 7.66 1.55 12 6 16 8.88 1.29 12 6 17 15.14 1.60 12 6 17 13.74 1.35 -12 6 -17 18.42 5.14 12 6 17 13.29 3.14 12 6 18 62.98 2.61 12 6 18 65.22 2.46 -12 6 -19 85.46 6.70 12 6 20 46.37 2.25 12 6 20 52.09 2.12 12 6 21 -0.55 1.35 12 6 21 0.89 1.18 12 6 22 3.95 1.36 -12 6 -22 6.84 4.38 12 6 22 6.06 1.23 12 6 23 5.17 1.26 -12 6 -23 4.00 1.12 -12 6 -23 1.48 4.04 12 6 23 3.88 1.14 12 6 24 -0.12 1.12 -12 6 -24 0.64 0.99 -12 6 -24 -0.34 3.79 12 6 24 1.08 1.00 12 6 25 -0.21 0.90 -12 6 -25 1.16 0.90 12 6 26 -0.01 0.80 -12 6 -26 1.21 0.83 -12 6 -26 0.60 0.88 -12 6 -27 -0.64 0.77 -12 6 -27 0.89 0.79 12 6 27 1.02 0.73 -12 6 -28 0.12 0.70 -12 6 -28 0.16 0.74 12 6 28 0.32 0.66 -12 -6 -29 -0.32 0.53 -12 6 -29 0.37 0.62 -12 6 -29 -0.01 0.67 12 6 29 -0.42 0.59 12 -8 -31 0.02 0.55 12 -8 -31 0.30 0.53 12 -8 -30 0.46 0.61 -12 8 30 2.76 1.16 12 -8 -29 4.31 0.74 12 -8 -29 3.56 1.00 -12 8 29 3.98 1.29 12 -8 -28 0.63 0.76 12 -8 -28 -0.44 1.05 -12 8 28 0.10 1.34 12 -8 -27 1.54 0.85 12 -8 -27 1.19 1.17 -12 8 27 0.57 1.47 12 -8 -26 1.62 0.90 12 -8 -26 1.75 1.25 -12 8 26 1.37 1.56 12 -8 -25 -0.72 0.92 12 -8 -25 0.95 2.28 -12 8 25 2.69 3.16 -12 8 25 -0.36 1.61 12 -8 -25 -0.72 1.29 12 -8 -24 3.17 2.34 -12 8 24 0.81 3.23 -12 8 24 1.35 1.64 12 -8 -24 1.36 1.36 12 -8 -23 0.91 2.38 -12 8 23 1.81 3.31 -12 8 23 -2.14 1.69 12 -8 -23 2.65 1.45 12 -8 -22 16.37 2.86 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2.64 12 -8 -13 -0.51 4.22 -12 8 13 0.11 2.84 12 8 -13 2.54 1.80 -12 8 13 -0.09 1.59 12 8 -12 3.20 1.55 12 -8 -12 3.25 1.16 -12 8 12 4.56 1.25 12 -8 -12 7.87 2.50 12 -8 -12 1.57 4.17 -12 8 12 7.00 2.69 12 8 -12 5.45 1.71 -12 8 12 4.91 1.47 12 8 -11 8.20 1.60 12 -8 -11 7.12 1.17 12 -8 -11 10.24 1.47 -12 8 11 7.95 1.33 12 -8 -11 5.51 2.43 -12 8 11 11.63 2.69 12 8 -11 5.87 1.67 -12 8 11 6.93 1.46 12 8 -10 10.03 1.64 -12 8 10 6.53 1.36 -12 8 10 4.75 2.45 12 -8 -10 7.53 2.33 12 8 -10 4.76 1.60 -12 8 10 5.49 1.36 12 8 -9 383.37 10.83 -12 8 9 415.61 10.67 -12 8 9 341.16 11.54 12 -8 -9 350.90 11.67 -12 8 9 353.99 10.71 12 8 -9 393.79 10.82 12 8 -8 102.10 3.61 12 8 -8 95.85 3.28 -12 8 8 98.45 3.32 12 -8 -8 80.17 4.34 -12 8 8 105.52 4.37 -12 -8 8 115.67 4.39 12 8 -8 89.22 3.47 -12 8 8 108.00 3.32 12 8 -7 86.85 2.84 12 8 -7 88.60 3.11 -12 8 7 76.70 3.69 -12 8 7 83.25 2.83 12 8 -7 85.02 2.98 12 8 -6 35.75 1.62 12 8 -6 36.71 1.99 -12 8 6 30.76 1.59 12 8 -6 32.33 1.83 12 8 -5 -0.08 1.04 12 8 -5 1.11 1.48 -12 8 5 0.18 1.04 12 8 -5 1.48 1.36 12 8 -4 12.43 1.67 12 8 -4 13.61 1.23 -12 8 4 11.25 1.21 12 8 -3 305.44 8.87 12 8 -3 309.60 8.75 -12 8 3 314.60 8.70 12 8 -2 16.82 1.40 12 8 -2 19.51 1.81 -12 8 2 18.71 1.33 12 8 -1 18.53 1.41 12 8 -1 19.67 1.80 12 8 -1 19.76 1.48 12 8 0 48.14 2.04 12 8 0 52.61 2.29 -12 8 0 56.69 1.97 12 8 0 51.02 2.01 12 8 1 332.34 9.21 12 8 1 316.06 9.15 12 8 1 329.06 9.10 -12 8 -1 332.72 9.07 12 -8 1 297.13 9.40 12 -8 2 444.52 12.49 -12 8 -2 450.63 12.39 12 8 2 478.36 12.52 12 8 2 449.10 12.49 12 8 2 445.62 12.41 12 -8 3 5.62 1.23 12 8 3 3.31 1.36 -12 8 -3 6.47 1.21 12 8 3 5.91 1.54 12 -8 3 5.81 1.72 12 8 3 4.82 1.27 12 -8 4 28.51 1.63 -12 8 -4 26.51 1.56 12 8 4 30.13 1.84 12 8 4 30.72 1.75 12 8 4 32.29 1.65 -12 8 -4 31.58 1.76 12 -8 4 33.18 2.00 12 -8 5 398.11 11.04 12 8 5 391.69 11.04 -12 8 -5 383.39 10.95 12 8 5 416.35 11.11 12 8 5 397.38 11.01 -12 8 -5 383.87 11.03 12 -8 5 392.67 11.19 12 -8 6 8.28 1.21 12 8 6 7.03 1.41 -12 8 -6 7.19 1.29 12 8 6 7.75 1.45 -12 8 -6 11.56 1.44 12 8 6 7.45 1.39 12 8 7 507.56 13.46 -12 8 -7 480.78 13.32 12 8 7 462.67 13.23 12 8 7 472.51 13.34 12 -8 7 483.09 13.38 -12 -8 -7 511.55 14.25 12 -8 7 495.48 14.05 12 -8 7 465.24 13.46 -12 8 -7 474.90 13.38 12 8 7 499.66 13.37 12 8 8 153.82 4.41 -12 8 -8 138.15 4.23 12 8 8 137.61 4.24 12 8 8 129.26 4.07 12 -8 8 136.67 4.26 -12 -8 -8 135.15 4.13 -12 -8 -8 150.05 5.28 12 -8 8 153.61 5.08 12 8 8 132.97 5.28 12 8 8 142.68 4.28 -12 8 -8 139.63 4.34 12 -8 8 141.72 4.36 12 8 9 7.62 1.44 12 8 9 7.14 0.97 -12 8 -9 9.26 1.35 12 -8 9 7.26 1.21 -12 -8 -9 6.76 1.04 -12 -8 -9 9.74 2.27 12 -8 9 10.70 1.95 12 8 9 6.12 2.47 -12 8 -9 8.82 1.49 12 8 9 8.18 1.37 12 8 10 69.76 2.68 -12 8 -10 64.47 2.52 12 8 10 65.62 2.30 12 -8 10 67.05 2.46 -12 -8 -10 69.58 2.35 -12 -8 -10 71.39 3.74 12 8 10 65.14 3.71 12 -8 10 65.16 3.29 12 8 10 67.72 2.57 -12 8 -10 65.50 2.66 12 8 11 68.96 2.62 -12 8 -11 58.99 2.45 12 8 11 58.36 2.20 -12 -8 -11 56.86 2.22 -12 -8 -11 72.42 3.86 12 8 11 61.74 3.77 12 -8 11 62.63 3.30 12 8 11 64.74 2.51 -12 8 -11 63.36 2.63 12 8 12 25.08 1.87 12 8 12 24.84 1.44 -12 8 -12 26.12 1.75 -12 -8 -12 31.30 1.48 12 -8 12 27.96 2.44 12 8 12 26.33 3.10 12 -8 12 23.97 2.44 -12 8 -12 25.39 1.96 12 8 12 24.07 1.82 12 8 13 31.12 1.98 12 8 13 25.54 1.50 -12 8 -13 23.36 1.79 12 8 13 30.89 3.30 12 -8 13 25.45 2.58 -12 -8 -13 20.06 1.48 12 8 14 11.27 1.76 12 8 14 9.68 1.30 -12 8 -14 9.13 1.66 -12 -8 -14 8.29 2.74 12 8 14 10.40 3.15 12 8 15 2.85 1.66 -12 8 -15 1.61 1.57 12 8 15 0.51 1.19 -12 8 -15 0.58 1.63 12 8 15 2.29 1.59 12 8 16 74.31 4.45 -12 8 -16 72.97 2.79 12 8 16 71.75 2.87 -12 8 -17 5.98 5.19 12 8 18 3.93 1.49 -12 8 -18 3.35 1.40 12 8 18 4.31 1.21 -12 8 -18 6.84 5.20 12 8 19 14.38 1.33 -12 8 -19 12.25 1.47 12 8 19 14.65 1.63 -12 8 -19 14.33 5.22 12 8 20 3.19 1.44 -12 8 -20 0.61 1.03 -12 8 -20 0.06 1.30 12 8 20 0.52 1.12 -12 8 -21 21.60 1.29 -12 8 -21 19.75 1.49 12 8 21 20.11 1.66 12 8 21 17.90 1.37 12 8 22 3.69 1.30 -12 8 -22 4.96 0.97 -12 8 -22 4.38 1.18 12 8 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1.69 12 10 -12 35.53 2.19 12 -10 -12 28.91 3.22 -12 10 12 32.60 3.48 12 -10 -12 36.77 5.49 -12 -10 12 37.85 3.47 12 -10 -12 32.98 1.73 -12 10 12 41.81 1.86 12 10 -11 30.45 2.13 12 -10 -11 31.20 3.14 -12 -10 11 28.62 3.19 -12 10 11 26.31 3.21 12 -10 -11 27.64 1.59 -12 10 11 32.10 1.75 12 10 -10 2.73 1.82 -12 10 10 2.43 1.44 12 -10 -10 0.70 2.49 -12 -10 10 3.12 2.59 -12 10 10 2.92 2.77 12 10 -9 57.20 2.88 -12 10 9 65.22 2.47 12 -10 -9 51.58 3.68 -12 -10 9 60.69 3.80 -12 10 9 62.07 3.87 -12 10 9 51.66 2.49 12 10 -9 65.66 2.79 12 10 -8 82.43 3.39 -12 10 8 76.66 2.95 12 -10 -8 68.69 4.07 12 10 -8 75.32 3.17 -12 10 8 87.31 2.99 12 10 -7 108.06 4.08 12 10 -7 121.79 3.78 -12 10 7 127.81 3.82 12 -10 -7 94.52 4.81 -12 -10 7 121.77 4.98 -12 10 7 103.21 3.73 12 10 -7 118.34 3.94 12 10 -6 13.68 1.49 12 10 -6 10.01 2.08 -12 10 6 13.98 1.76 12 -10 -6 8.83 2.48 -12 -10 6 11.58 2.54 -12 10 6 9.82 1.52 12 10 -6 14.25 1.88 12 10 -5 7.61 1.35 12 10 -5 6.86 1.94 -12 10 5 3.35 1.67 12 -10 -5 4.55 2.28 -12 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ZERR 8.00 0.001201 0.000361 0.001165 0.0000 0.0033 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=99.9; max=100.1; aver:100.0 TEMP -173 SIZE 0.09 0.14 0.20 TREF HKLF 4 END _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 4256 _shelx_fab_file ; -41 1 3 1.9508 -0.5793 -41 1 4 -4.0524 -0.0631 -41 1 5 -1.6943 -0.7764 -41 1 6 3.2621 1.3091 -41 1 7 -0.8405 0.3193 -41 1 8 -0.6992 -0.0056 -41 1 9 -7.1833 0.0822 -41 1 10 1.0922 0.6343 -40 0 2 -3.8573 0.8973 -40 0 4 2.3537 -0.0289 -40 0 6 5.4141 -1.3874 -40 0 8 -2.0866 -2.0735 -40 0 10 3.3879 0.1960 -40 0 12 3.2240 0.1977 -40 0 14 4.7187 -2.5648 -40 2 1 -1.5035 1.0167 -40 2 2 -3.6737 -1.0206 -40 2 3 3.1365 -1.0507 -40 2 4 2.1300 -0.2186 -40 2 5 0.0536 -0.1079 -40 2 6 0.1220 0.7890 -40 2 7 4.7189 -0.7071 -40 2 8 -5.3966 -1.0869 -40 2 9 2.8768 -0.0664 -40 2 10 -2.6951 0.3588 -40 2 11 0.3043 -0.7477 -40 2 12 0.8277 0.5260 -40 2 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30 4 4 -6.7552 -0.7057 30 4 5 -0.8369 0.1776 30 4 6 -0.8484 0.3630 30 4 7 -0.3339 -0.7634 30 4 8 2.5099 -0.2812 30 4 9 3.7671 0.1582 30 4 10 -2.4009 -0.1222 30 4 11 1.0519 0.8573 30 4 12 2.4787 0.7238 30 4 13 1.0453 0.9236 30 4 14 2.4372 0.4780 30 4 15 -2.5540 0.0282 30 4 16 -0.9685 0.4810 30 4 17 -1.3085 0.4664 30 4 18 -4.1751 -0.8079 30 6 0 -1.9493 0.6208 30 6 1 3.1001 -0.7822 30 6 2 2.0342 0.0044 30 6 3 0.8351 0.0815 30 6 4 -1.9721 -1.3709 30 6 5 0.8089 -0.2170 30 6 6 -0.8911 0.2962 30 6 7 -0.2926 -0.4876 30 6 8 5.7534 -0.9272 30 6 9 -2.2385 0.2917 30 6 10 -0.9169 -1.1495 30 6 11 1.4387 -0.2032 30 6 12 2.3178 -0.0754 30 6 13 -1.9617 0.0838 30 6 14 0.6801 -0.2501 30 6 15 -0.7360 1.4443 30 6 16 0.6756 -0.8586 30 8 0 -1.4452 0.5199 30 8 1 -0.0523 0.0233 30 8 2 -1.1203 0.3726 30 8 3 2.3803 0.2603 30 8 4 2.7807 0.2445 30 8 5 4.9189 0.2955 30 8 6 -0.0933 0.3640 30 8 7 0.6485 -0.2147 30 8 8 -1.6297 0.0538 30 8 9 -1.7567 -0.2034 30 8 10 0.4669 0.0668 30 8 11 1.9948 0.4030 30 8 12 0.8900 0.3141 30 8 13 -3.1715 -0.6498 30 10 0 0.8564 -0.1949 30 10 1 7.6654 -0.2413 30 10 2 -1.9860 -0.6703 30 10 3 0.8803 0.3833 30 10 4 2.9424 -0.8095 30 10 5 1.3719 -0.5787 30 10 6 -3.1845 0.7118 30 10 7 -2.1052 -1.1772 30 10 8 -1.7261 0.7157 30 10 9 -0.6698 0.9738 30 12 0 -0.1550 0.6128 30 12 1 3.4490 2.1228 30 12 2 -0.1881 0.0055 31 1 0 2.0360 -1.2682 31 1 1 1.6597 3.1363 31 1 2 -5.0371 -0.2931 31 1 3 -0.1965 0.9182 31 1 4 -2.3120 -1.3952 31 1 5 -0.2614 -0.3876 31 1 6 0.9117 -1.1019 31 1 7 -0.5416 -1.0063 31 1 8 -0.7560 -0.7672 31 1 9 -5.0823 -1.5018 31 1 10 4.0195 1.7131 31 1 11 1.0668 -1.6980 31 1 12 0.3633 0.0185 31 1 13 -0.0013 -0.0843 31 1 14 -2.3050 1.1857 31 1 15 2.3863 0.5699 31 1 16 -1.2543 3.3059 31 1 17 0.8617 0.1999 31 1 18 -0.4455 1.7526 31 3 0 1.2546 -0.2899 31 3 1 3.9169 1.8119 31 3 2 0.7687 0.9628 31 3 3 -0.4450 2.2385 31 3 4 0.7726 0.0792 31 3 5 0.5416 1.7922 31 3 6 -8.0003 -1.7728 31 3 7 -2.2770 0.3579 31 3 8 -1.1519 -0.2616 31 3 9 0.6011 0.3779 31 3 10 1.8733 0.3315 31 3 11 2.0585 -0.0637 31 3 12 -0.8090 -1.3084 31 3 13 -0.8603 0.0767 31 3 14 2.4109 -0.7816 31 3 15 -1.7014 -0.7144 31 3 16 -0.5377 0.3519 31 3 17 4.3008 -0.0867 31 5 0 0.6485 0.2674 31 5 1 -1.5785 -0.8887 31 5 2 6.2775 0.9309 31 5 3 -6.0515 -0.0955 31 5 4 -2.1198 0.5468 31 5 5 0.0248 -0.2217 31 5 6 6.3602 0.0114 31 5 7 1.0058 -0.1690 31 5 8 0.6299 0.1104 31 5 9 -1.7221 -0.7047 31 5 10 1.6372 -0.0350 31 5 11 2.1269 -0.1265 31 5 12 1.2526 -0.5227 31 5 13 1.7090 -0.1980 31 5 14 -0.7853 0.0018 31 5 15 -2.1269 -0.6257 31 5 16 -1.2949 -0.4133 31 7 0 0.1928 0.3711 31 7 1 -3.3333 0.0950 31 7 2 -4.6368 0.2603 31 7 3 0.6009 -0.5623 31 7 4 -2.3990 0.2714 31 7 5 1.1439 -0.7864 31 7 6 0.2795 -0.1864 31 7 7 0.8703 0.2737 31 7 8 -0.8094 -0.9044 31 7 9 2.4861 -0.0536 31 7 10 -0.4631 0.3367 31 7 11 -3.1672 -0.0192 31 7 12 2.2208 -0.9799 31 7 13 3.6948 1.4248 31 7 14 1.8054 -0.8847 31 9 0 -5.3326 -0.0990 31 9 1 -4.4372 -0.5918 31 9 2 -0.1086 -0.6452 31 9 3 2.3797 -0.0674 31 9 4 -0.4977 -0.5639 31 9 5 -0.7748 -0.0471 31 9 6 1.6774 0.2839 31 9 7 -2.7271 -0.1809 31 9 8 -0.4096 0.0922 31 9 9 -1.9378 0.5375 31 9 10 -0.0718 0.4837 31 11 0 1.5477 0.7722 31 11 1 -0.4582 -0.6334 31 11 2 -6.1521 0.0832 31 11 3 2.8257 0.5323 31 11 4 -0.9451 -1.1221 32 0 0 1.3045 3.5041 32 0 2 -3.1517 -7.5602 32 0 4 -0.7997 0.4020 32 0 6 -8.0886 2.4389 32 0 8 -0.5501 -3.7212 32 0 10 -5.0260 -1.9005 32 0 12 -0.4769 3.5037 32 0 14 5.1893 3.3940 32 0 16 -0.2918 -0.0065 32 2 0 8.6006 0.5163 32 2 1 -2.8084 -0.7400 32 2 2 0.1856 -0.2598 32 2 3 6.8472 0.6170 32 2 4 -0.2392 1.1264 32 2 5 0.9225 0.2808 32 2 6 1.6944 0.9409 32 2 7 -0.9449 1.5630 32 2 8 -3.2627 -0.0266 32 2 9 0.2670 1.7072 32 2 10 1.2170 0.3921 32 2 11 -1.7918 0.5677 32 2 12 -0.5886 -0.1489 32 2 13 1.1182 0.5647 32 2 14 2.7925 -0.1421 32 2 15 0.3862 -1.8286 32 2 16 0.4435 -0.7754 32 2 17 3.2234 -1.4372 32 4 0 -1.3350 0.2766 32 4 1 -4.4347 -0.6968 32 4 2 4.5640 -1.2164 32 4 3 2.1722 0.5798 32 4 4 -4.0377 0.3111 32 4 5 -1.6866 0.1916 32 4 6 -2.3661 0.5776 32 4 7 -2.1988 0.5620 32 4 8 1.3427 -0.8077 32 4 9 -0.1959 0.3855 32 4 10 -2.8134 -0.1864 32 4 11 -1.9546 0.2586 32 4 12 -4.5900 -0.0716 32 4 13 1.7136 0.4694 32 4 14 -0.1743 0.8069 32 4 15 1.2786 -0.1567 32 6 0 0.5214 0.8894 32 6 1 2.3828 0.0977 32 6 2 -0.3413 -1.1320 32 6 3 -4.0413 0.0107 32 6 4 -1.4902 -0.4874 32 6 5 0.4484 -0.8521 32 6 6 -3.5853 0.4214 32 6 7 2.3511 -0.8351 32 6 8 2.7893 -0.9979 32 6 9 -4.3048 -0.4031 32 6 10 -0.7839 -0.7877 32 6 11 -2.5272 -0.6692 32 6 12 1.8218 0.4059 32 6 13 1.2791 -0.2645 32 6 14 -3.7513 1.3271 32 8 0 3.4034 0.2296 32 8 1 -3.1617 -0.0008 32 8 2 3.8685 -0.2742 32 8 3 0.6576 0.4794 32 8 4 0.2481 -0.1600 32 8 5 -5.8340 0.6180 32 8 6 2.9851 0.2764 32 8 7 3.0629 0.0752 32 8 8 -1.3064 -0.8312 32 8 9 -0.5573 0.2177 32 8 10 1.2697 0.8569 32 8 11 0.8316 1.6415 32 10 0 2.3706 0.6468 32 10 1 0.1623 0.1445 32 10 2 -0.3313 0.4075 32 10 3 -5.0847 0.6419 32 10 4 6.5352 0.7674 32 10 5 0.5210 1.4910 32 10 6 1.3033 -0.1880 33 1 0 -4.9958 0.7577 33 1 1 -0.4807 0.4543 33 1 2 2.9289 -1.0993 33 1 3 0.3020 -0.4069 33 1 4 0.6466 -1.0160 33 1 5 -1.9899 -0.6842 33 1 6 -0.2348 -1.8121 33 1 7 2.3013 -0.9857 33 1 8 0.9488 0.3886 33 1 9 0.7160 -0.5120 33 1 10 -0.0705 0.4989 33 1 11 2.1785 -0.2850 33 1 12 0.7317 -0.9788 33 1 13 -3.0295 -0.1206 33 1 14 -1.9019 0.4471 33 1 15 -1.4291 0.2038 33 1 16 1.3768 -0.7998 33 3 0 -6.3131 0.4153 33 3 1 2.3732 -1.1456 33 3 2 -2.4161 2.2517 33 3 3 -0.7313 -0.4026 33 3 4 -1.7087 0.4349 33 3 5 -2.4098 -0.9895 33 3 6 -0.9961 -0.4982 33 3 7 0.1835 -1.2026 33 3 8 0.2254 0.7903 33 3 9 3.3650 -0.5033 33 3 10 5.6845 0.5308 33 3 11 0.7393 0.5193 33 3 12 -2.6392 -0.4621 33 3 13 1.7674 0.6164 33 3 14 1.8863 1.0551 33 3 15 -2.4498 -1.3755 33 5 0 -1.5031 0.1494 33 5 1 7.3835 0.4851 33 5 2 3.5105 0.3680 33 5 3 0.3264 -0.2489 33 5 4 -5.0594 -0.0308 33 5 5 -1.2739 -0.1458 33 5 6 1.8230 0.0331 33 5 7 4.0043 -0.4511 33 5 8 1.9244 0.1825 33 5 9 -1.5516 -1.0895 33 5 10 1.4079 0.0947 33 5 11 -0.3446 -0.4791 33 5 12 1.9400 -0.3848 33 5 13 -0.5646 -0.9108 33 7 0 4.3236 0.6689 33 7 1 -1.1694 0.6019 33 7 2 -4.8942 0.5242 33 7 3 -2.1766 0.1446 33 7 4 -0.5333 0.7846 33 7 5 1.7237 0.6739 33 7 6 2.7916 0.0834 33 7 7 -1.4898 0.6341 33 7 8 -5.7879 0.3116 33 7 9 3.3113 -0.2570 33 7 10 -1.9303 1.6002 33 7 11 -1.7723 -0.2392 33 9 0 2.8146 0.0249 33 9 1 1.6058 -0.6688 33 9 2 -0.7951 -0.0062 33 9 3 -0.2185 0.0802 33 9 4 -0.0686 0.0207 33 9 5 2.6206 -0.5721 33 9 6 0.6253 -0.4851 34 0 0 0.7128 1.7383 34 0 2 4.1870 -2.9938 34 0 4 3.5491 1.8530 34 0 6 -0.4266 -1.1940 34 0 8 4.9403 -5.9521 34 0 10 -0.7501 -6.2404 34 0 12 -1.1184 -1.4350 34 0 14 -2.0117 -1.6379 34 2 0 -0.1066 0.0221 34 2 1 1.3447 0.8216 34 2 2 -0.8971 -0.2452 34 2 3 -1.1776 0.9906 34 2 4 1.3042 0.4357 34 2 5 -0.3500 -0.5223 34 2 6 2.0045 -0.4021 34 2 7 1.1889 0.3586 34 2 8 -3.4220 -0.3634 34 2 9 -0.3640 -0.9493 34 2 10 0.9996 -0.8921 34 2 11 0.9820 -0.4178 34 2 12 0.9012 -0.5383 34 2 13 0.8441 -1.1294 34 2 14 1.3485 0.7247 34 4 0 1.5168 -0.8170 34 4 1 -2.6362 -0.0285 34 4 2 5.7992 -0.5345 34 4 3 0.5229 0.2565 34 4 4 2.7617 0.0988 34 4 5 4.3467 0.6220 34 4 6 -0.7372 0.6482 34 4 7 1.5901 0.1601 34 4 8 2.0829 0.3999 34 4 9 2.7193 -0.1600 34 4 10 1.8723 0.3107 34 4 11 1.3020 0.4968 34 4 12 1.2312 -1.2608 34 4 13 0.9619 -0.3917 34 6 0 6.0545 0.2220 34 6 1 2.0701 0.5789 34 6 2 1.6581 -0.7026 34 6 3 -1.4585 0.2543 34 6 4 0.9499 0.8788 34 6 5 1.5886 0.6743 34 6 6 -4.1338 0.6671 34 6 7 1.8009 0.8524 34 6 8 -0.6952 0.3383 34 6 9 4.5115 0.1249 34 6 10 -3.2295 -0.3803 34 6 11 -1.3779 -0.3332 34 8 0 -9.6371 -0.4437 34 8 1 -2.4403 -0.1814 34 8 2 -0.6386 -0.0846 34 8 3 7.9518 -0.7925 34 8 4 0.6167 0.4658 34 8 5 -3.0083 -0.7769 34 8 6 -0.8466 0.8742 34 8 7 1.4161 -1.2877 35 1 0 -1.8121 1.3557 35 1 1 1.0978 0.3288 35 1 2 2.2534 1.4310 35 1 3 -2.1989 -0.2710 35 1 4 -4.0995 0.8511 35 1 5 0.1854 -0.5990 35 1 6 -2.6196 0.5048 35 1 7 -1.5064 0.8835 35 1 8 -0.5071 1.9080 35 1 9 -2.4442 1.7689 35 1 10 -0.6136 -0.1581 35 1 11 -0.5015 1.1023 35 1 12 5.0867 -0.2279 35 1 13 -0.5732 2.8385 35 3 0 7.5698 -0.5224 35 3 1 3.0621 -1.0312 35 3 2 1.7838 0.5591 35 3 3 3.9404 -0.6826 35 3 4 1.1189 -0.6497 35 3 5 2.4121 -0.3947 35 3 6 -0.3277 0.1711 35 3 7 -6.3249 -0.0510 35 3 8 -6.0419 0.9609 35 3 9 1.0694 0.4660 35 3 10 2.6819 0.5398 35 3 11 -1.4320 0.4062 35 3 12 -1.2297 0.3210 35 5 0 2.5940 0.3295 35 5 1 -0.2687 0.6033 35 5 2 -0.0595 0.1486 35 5 3 5.1992 0.2076 35 5 4 0.7399 -0.2575 35 5 5 -6.9361 0.7178 35 5 6 -0.8905 -0.4515 35 5 7 -0.0554 0.0273 35 5 8 -1.3212 -0.1905 35 5 9 -2.4204 0.8593 35 5 10 -2.4302 -0.8373 35 7 0 7.1735 -0.6802 35 7 1 -1.6147 0.1071 35 7 2 0.4404 -0.1490 35 7 3 -6.6424 -0.1478 35 7 4 -1.9675 -0.4800 35 7 5 -2.6737 0.5089 35 7 6 6.6415 -1.0033 35 7 7 -2.2550 0.7973 35 9 0 5.2187 -0.1805 35 9 1 4.2864 0.2174 36 0 0 -2.4813 -2.1392 36 0 2 1.4982 -0.7495 36 0 4 0.0805 2.9764 36 0 6 -0.3519 3.0163 36 0 8 -0.3208 0.8681 36 0 10 -2.4144 0.5195 36 2 0 0.2860 -0.0665 36 2 1 0.2122 1.9590 36 2 2 -2.9499 -0.1221 36 2 3 1.7341 0.3722 36 2 4 -4.1476 -0.1486 36 2 5 -0.3818 -0.3502 36 2 6 5.8160 -0.2139 36 2 7 1.2172 -0.8033 36 2 8 -1.7706 -0.7307 36 2 9 -0.1453 -1.0079 36 2 10 -2.2203 1.2460 36 2 11 -0.3390 1.1756 36 4 0 -9.2380 -0.1197 36 4 1 -0.5965 0.0755 36 4 2 -1.4688 -0.3995 36 4 3 -8.3859 0.2636 36 4 4 -1.0288 0.2089 36 4 5 -0.1274 -0.0138 36 4 6 -3.9828 0.4954 36 4 7 -0.0406 -0.6667 36 4 8 1.5555 0.1219 36 4 9 0.0001 0.3169 36 6 0 2.0803 -0.4099 36 6 1 5.4751 -0.7845 36 6 2 1.0592 0.0960 36 6 3 -2.7346 -0.2408 36 6 4 0.0821 -0.0807 36 6 5 3.2721 -0.3915 36 6 6 -1.2469 0.2356 36 6 7 -3.6461 0.2973 36 8 0 -3.3125 -0.2115 36 8 1 -2.8593 -0.9282 36 8 2 -3.5691 0.1865 37 1 0 -2.1331 0.3730 37 1 1 4.2373 0.6333 37 1 2 6.6912 1.1215 37 1 3 -2.3213 0.4201 37 1 4 2.2198 -0.4979 37 1 5 -0.8870 0.6433 37 1 6 -0.0892 1.1658 37 1 7 -0.2702 0.4591 37 1 8 -0.5471 0.1515 37 1 9 1.8996 0.5574 37 3 0 1.9966 -0.4163 37 3 1 -3.1402 0.2456 37 3 2 0.2682 -0.8016 37 3 3 -3.2353 0.5656 37 3 4 -1.0295 -0.9284 37 3 5 4.3058 0.8393 37 3 6 1.9233 -0.5131 37 3 7 -2.9152 -0.0325 37 3 8 -4.4261 0.3916 37 5 0 5.0612 -0.2276 37 5 1 -7.8064 -0.8148 37 5 2 0.4822 -0.4578 37 5 3 5.5620 0.8437 37 5 4 2.4265 -0.5088 37 5 5 1.1809 0.3098 37 5 6 2.7223 -0.1396 37 7 0 -0.3469 0.1110 37 7 1 3.5425 -0.0633 37 7 2 0.4231 1.1734 38 0 0 1.7862 -1.9110 38 0 2 0.6061 -1.3984 38 0 4 -2.9770 0.6252 38 0 6 3.0773 1.4766 38 2 0 2.6864 -0.1522 38 2 1 -3.7208 -0.1694 38 2 2 1.0223 -0.2539 38 2 3 -1.0094 -1.4030 38 2 4 -6.1559 -0.5304 38 2 5 -0.9745 -0.5438 38 2 6 2.8319 0.5256 38 2 7 -0.5160 -1.3005 38 4 0 -0.6259 0.7420 38 4 1 5.7791 -0.1769 38 4 2 0.6064 0.9033 38 4 3 -1.4460 0.2630 38 4 4 3.9847 -0.2566 38 4 5 -1.0104 -0.5573 38 6 0 -0.0197 -0.7000 38 6 1 2.9118 -0.0936 39 1 0 1.5951 0.0945 39 1 1 1.6601 1.7677 39 1 2 -2.5027 -0.2163 39 1 3 4.4241 0.1333 39 1 4 1.3075 -1.7967 39 1 5 0.4311 0.1625 39 3 0 -0.5718 0.6984 39 3 1 1.5924 0.4782 39 3 2 1.9750 -0.2814 39 3 3 1.9481 0.1784 39 3 4 -0.9995 0.5994 39 5 0 -1.8174 -0.0456 40 0 0 -1.7844 0.4031 40 0 2 3.2607 -0.3156 40 2 0 -0.9057 0.1792 40 2 1 -0.6823 -0.4004 0 0 0 0.0 0.0 ; _shelx_fab_checksum 67475 _olex2_date_sample_data_collection 2024-02-06 _olex2_date_sample_submission 2024-02-06 _olex2_submission_original_sample_id 4_10_24c _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 3.148 _oxdiff_exptl_absorpt_empirical_full_min 0.434 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 I405 I 0.88716(15) 0.2621(3) 0.93846(14) 0.1298(17) Uani 0.446 1 d D . P A 1 I406 I 0.98073(19) 0.3541(5) 0.86212(16) 0.152(2) Uani 0.446 1 d D . P A 1 I303 I 0.6213(2) 0.2626(4) 0.5707(2) 0.175(3) Uani 0.4844 1 d D . P B 1 I402 I 0.37532(8) 0.65786(16) 0.80721(9) 0.1180(7) Uani 0.4781 1 d D . P C 1 Zn43 Zn 0.9234(3) 0.3803(8) 0.9022(4) 0.119(4) Uani 0.446 1 d D . P A 1 I401 I 0.26912(9) 0.73296(18) 0.70597(11) 0.1338(8) Uani 0.4781 1 d D . P C 1 I304 I 0.66037(18) 0.4522(5) 0.46659(18) 0.171(2) Uani 0.4844 1 d D . P B 1 Zn32 Zn 0.6356(2) 0.4175(5) 0.5396(3) 0.116(2) Uani 0.4844 1 d D . P B 1 Zn41 Zn 0.32972(14) 0.6384(4) 0.73113(18) 0.0977(11) Uani 0.4781 1 d D . P C 1 N303 N 0.4309(2) 0.7777(4) 0.5599(2) 0.0952(19) Uani 1 1 d . . . . . N308 N 0.78080(16) 0.5521(3) 0.7243(2) 0.0851(17) Uani 1 1 d . . . . . N305 N 0.4382(2) 1.0244(4) 0.4518(2) 0.0894(17) Uani 1 1 d . . . . . N312 N 0.87991(17) 0.4485(3) 0.8595(2) 0.0887(18) Uani 1 1 d D . . . . N309 N 0.76649(18) 0.6887(4) 0.6843(2) 0.0898(17) Uani 1 1 d . . . . . N302 N 0.4653(2) 0.6432(4) 0.5828(2) 0.094(2) Uani 1 1 d . . . . . N304 N 0.48346(19) 0.7322(4) 0.5245(2) 0.0913(18) Uani 1 1 d . . . . . N310 N 0.81810(18) 0.6800(3) 0.7496(2) 0.0931(19) Uani 1 1 d . . . . . N306 N 0.5842(3) 0.4868(6) 0.5427(4) 0.121(3) Uani 1 1 d D . . . . C309 C 0.4514(2) 0.8736(4) 0.5040(2) 0.0802(19) Uani 1 1 d . . . . . C317 C 0.5208(2) 0.5981(5) 0.5480(3) 0.092(2) Uani 1 1 d . . . . . C313 C 0.4683(2) 0.9662(5) 0.4469(3) 0.0800(17) Uani 1 1 d . . . . . H313 H 0.484697 0.979051 0.425274 0.096 Uiso 1 1 calc R U . . . C326 C 0.7944(2) 0.7256(4) 0.7167(3) 0.092(2) Uani 1 1 d . . . . . C327 C 0.8095(2) 0.5943(4) 0.7526(3) 0.085(2) Uani 1 1 d . . . . . C307 C 0.4559(3) 0.7872(5) 0.5310(3) 0.089(2) Uani 1 1 d . . . . . N311 N 0.8139(3) 1.0030(4) 0.7220(4) 0.129(3) Uani 1 1 d . . . . . C314 C 0.4749(2) 0.8895(5) 0.4729(3) 0.089(2) Uani 1 1 d . . . . . H314 H 0.495362 0.849234 0.469061 0.106 Uiso 1 1 calc R U . . . N307 N 0.6738(2) 0.4709(4) 0.5952(3) 0.131(3) Uani 1 1 d D . . . . C335 C 0.8339(2) 0.5438(4) 0.7905(3) 0.083(2) Uani 1 1 d . . . . . C325 C 0.7620(2) 0.6016(4) 0.6898(3) 0.087(2) Uani 1 1 d . . . . . C308 C 0.4877(3) 0.6602(5) 0.5514(3) 0.094(3) Uani 1 1 d . . . . . C334 C 0.8265(2) 0.4555(4) 0.7971(3) 0.098(3) Uani 1 1 d . . . . . H334 H 0.805405 0.425904 0.777881 0.118 Uiso 1 1 calc R U . . . C322 C 0.7317(2) 0.5567(4) 0.6566(3) 0.092(2) Uani 1 1 d . . . . . C333 C 0.8502(2) 0.4112(5) 0.8316(3) 0.097(2) Uani 1 1 d . . . . . H333 H 0.844946 0.350104 0.835818 0.116 Uiso 1 1 calc R U . . . C306 C 0.4376(3) 0.7026(5) 0.5854(3) 0.093(2) Uani 1 1 d . . . . . C328 C 0.8011(2) 0.8224(5) 0.7172(3) 0.092(2) Uani 1 1 d . . . . . N301 N 0.3605(4) 0.6575(6) 0.6761(4) 0.149(4) Uani 1 1 d D . . . . C311 C 0.4175(3) 1.0069(6) 0.4834(3) 0.105(3) Uani 1 1 d . . . . . H311 H 0.398380 1.049487 0.488500 0.126 Uiso 1 1 calc R U . . . C303 C 0.4116(3) 0.6881(5) 0.6169(3) 0.094(2) Uani 1 1 d . . . . . C318 C 0.5373(3) 0.5928(6) 0.5109(4) 0.115(3) Uani 1 1 d . . . . . H318 H 0.527514 0.628715 0.485110 0.138 Uiso 1 1 calc R U . . . C321 C 0.7081(2) 0.6021(6) 0.6209(3) 0.107(3) Uani 1 1 d . . . . . H321 H 0.711543 0.664014 0.616990 0.129 Uiso 1 1 calc R U . . . C310 C 0.4213(3) 0.9303(6) 0.5102(3) 0.110(3) Uani 1 1 d . . . . . H310 H 0.404279 0.918126 0.531238 0.133 Uiso 1 1 calc R U . . . C319 C 0.5685(3) 0.5356(6) 0.5097(4) 0.114(3) Uani 1 1 d . . . . . H319 H 0.578885 0.532606 0.482351 0.137 Uiso 1 1 calc R U . . . C323 C 0.7242(3) 0.4677(5) 0.6610(4) 0.127(4) Uani 1 1 d . . . . . H323 H 0.738035 0.434676 0.686058 0.152 Uiso 1 1 calc R U . . . C320 C 0.6800(3) 0.5567(5) 0.5919(3) 0.125(4) Uani 1 1 d . . . . . H320 H 0.664045 0.588497 0.567802 0.150 Uiso 1 1 calc R U . . . C304 C 0.4181(4) 0.6246(7) 0.6506(4) 0.126(3) Uani 1 1 d . . . . . H304 H 0.441234 0.588993 0.653619 0.151 Uiso 1 1 calc R U . . . C302 C 0.3779(4) 0.7320(7) 0.6161(4) 0.132(4) Uani 1 1 d . . . . . H302 H 0.371982 0.778125 0.594207 0.159 Uiso 1 1 calc R U . . . C329 C 0.7794(3) 0.8794(5) 0.6856(4) 0.140(4) Uani 1 1 d . . . . . H329 H 0.759364 0.857552 0.661972 0.169 Uiso 1 1 calc R U . . . C324 C 0.6966(3) 0.4275(6) 0.6284(5) 0.165(6) Uani 1 1 d . . . . . H324 H 0.693602 0.364971 0.629892 0.197 Uiso 1 1 calc R U . . . C330 C 0.7879(4) 0.9709(8) 0.6898(6) 0.167(6) Uani 1 1 d . . . . . H330 H 0.773803 1.010444 0.667875 0.201 Uiso 1 1 calc R U . . . C336 C 0.8619(3) 0.5839(5) 0.8198(4) 0.146(5) Uani 1 1 d . . . . . H336 H 0.866618 0.645471 0.816584 0.176 Uiso 1 1 calc R U . . . C337 C 0.8846(3) 0.5362(6) 0.8553(4) 0.148(5) Uani 1 1 d . . . . . H337 H 0.903702 0.566508 0.877002 0.178 Uiso 1 1 calc R U . . . C305 C 0.3932(5) 0.6114(7) 0.6790(5) 0.151(5) Uani 1 1 d . . . . . H305 H 0.399225 0.567469 0.702095 0.181 Uiso 1 1 calc R U . . . C316 C 0.5359(4) 0.5468(8) 0.5857(5) 0.149(4) Uani 1 1 d . . . . . H316 H 0.525775 0.547426 0.613254 0.179 Uiso 1 1 calc R U . . . C301 C 0.3512(4) 0.7177(7) 0.6434(5) 0.133(4) Uani 1 1 d . . . . . H301 H 0.326902 0.749212 0.639338 0.159 Uiso 1 1 calc R U . . . C332 C 0.8292(4) 0.8618(6) 0.7493(4) 0.143(5) Uani 1 1 d . . . . . H332 H 0.845302 0.826109 0.771590 0.171 Uiso 1 1 calc R U . . . C331 C 0.8346(5) 0.9510(6) 0.7497(5) 0.180(7) Uani 1 1 d . . . . . H331 H 0.855029 0.975468 0.772105 0.216 Uiso 1 1 calc R U . . . I403 I 0.6133(2) 0.2578(4) 0.5912(3) 0.198(4) Uani 0.4678 1 d D . P B 2 Zn42 Zn 0.6298(2) 0.3990(5) 0.5519(3) 0.146(5) Uani 0.4678 1 d D . P B 2 I404 I 0.65268(19) 0.4133(5) 0.4764(2) 0.201(3) Uani 0.4678 1 d D . P B 2 I301 I 0.25179(12) 0.71690(19) 0.68020(19) 0.228(2) Uani 0.4934 1 d D . P C 2 Zn31 Zn 0.3151(2) 0.6427(3) 0.7150(2) 0.167(3) Uani 0.4934 1 d D . P C 2 I302 I 0.35266(16) 0.6788(2) 0.79531(14) 0.235(2) Uani 0.4934 1 d D . P C 2 I305 I 0.88189(13) 0.2648(2) 0.94546(9) 0.0873(7) Uani 0.5158 1 d D . P A 2 Zn33 Zn 0.92032(19) 0.3745(5) 0.90559(18) 0.0617(10) Uani 0.5158 1 d D . P A 2 I306 I 0.97521(11) 0.3457(3) 0.86120(8) 0.0818(5) Uani 0.5158 1 d D . P A 2 I503 I 0.5963(4) 0.2682(10) 0.6073(4) 0.080 Uiso 0.0478 1 d . U P B 3 I504 I 0.6443(5) 0.4164(10) 0.4942(5) 0.080 Uiso 0.0478 1 d . U P B 3 Zn52 Zn 0.6191(12) 0.396(3) 0.5660(13) 0.080 Uiso 0.0478 1 d . U P B 3 I501 I 0.2406(6) 0.6980(15) 0.6445(6) 0.080 Uiso 0.0285 1 d . U P C 3 I502 I 0.3190(5) 0.7038(14) 0.7761(6) 0.080 Uiso 0.0285 1 d . U P C 3 Zn51 Zn 0.3033(14) 0.647(4) 0.6911(14) 0.080 Uiso 0.0285 1 d . U P C 3 C315 C 0.5697(4) 0.4907(8) 0.5783(6) 0.150(5) Uani 1 1 d . . . . . H315 H 0.581602 0.454221 0.603026 0.181 Uiso 1 1 calc R U . . . I505 I 0.8607(5) 0.2796(10) 0.9557(5) 0.080 Uiso 0.0381 1 d . U P A 3 I506 I 0.9690(6) 0.3440(14) 0.8857(7) 0.080 Uiso 0.0381 1 d . U P A 3 Zn53 Zn 0.9082(14) 0.378(4) 0.9194(18) 0.080 Uiso 0.0381 1 d . U P A 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 I405 0.111(2) 0.0504(11) 0.202(4) 0.0076(18) -0.041(2) 0.0000(11) I406 0.149(4) 0.120(3) 0.160(3) -0.008(2) -0.045(2) 0.050(3) I303 0.150(3) 0.0634(12) 0.250(4) -0.0180(18) -0.126(3) 0.0038(16) I402 0.1695(16) 0.0603(7) 0.1131(9) -0.0091(6) -0.0038(10) -0.0146(8) Zn43 0.117(6) 0.051(3) 0.156(7) -0.005(3) -0.061(4) 0.011(3) I401 0.1421(16) 0.0548(8) 0.201(2) 0.0306(9) 0.0226(13) 0.0194(8) I304 0.114(2) 0.231(5) 0.1494(19) -0.098(3) -0.0273(14) 0.017(2) Zn32 0.099(3) 0.074(3) 0.151(3) -0.037(3) -0.046(2) 0.017(2) Zn41 0.1195(19) 0.0388(13) 0.124(2) 0.0085(13) -0.0060(17) -0.0057(12) N303 0.096(4) 0.071(4) 0.103(4) 0.009(3) -0.024(4) -0.001(3) N308 0.072(3) 0.036(2) 0.129(4) -0.004(3) -0.031(3) 0.003(2) N305 0.101(4) 0.064(3) 0.090(4) 0.006(3) -0.017(3) 0.009(3) N312 0.081(3) 0.044(3) 0.122(4) -0.010(3) -0.031(3) 0.001(2) N309 0.093(4) 0.043(3) 0.118(4) 0.002(3) -0.023(3) 0.009(3) N302 0.101(4) 0.062(3) 0.099(4) 0.006(3) -0.039(4) -0.008(3) N304 0.089(4) 0.061(3) 0.105(4) 0.003(3) -0.032(3) 0.002(3) N310 0.088(4) 0.039(2) 0.132(5) -0.003(3) -0.034(3) 0.001(2) N306 0.104(6) 0.099(6) 0.139(6) -0.007(5) -0.041(5) -0.004(4) C309 0.087(4) 0.057(4) 0.082(4) 0.000(3) -0.025(4) 0.006(3) C317 0.087(5) 0.058(4) 0.107(5) 0.000(4) -0.042(4) -0.002(3) C313 0.066(4) 0.067(4) 0.097(4) 0.006(3) -0.012(3) 0.007(3) C326 0.077(4) 0.049(3) 0.131(6) 0.004(3) -0.029(4) 0.004(3) C327 0.080(4) 0.042(3) 0.115(5) -0.002(3) -0.028(4) 0.002(3) C307 0.091(5) 0.065(4) 0.096(5) 0.006(4) -0.022(4) 0.004(4) N311 0.155(8) 0.040(3) 0.178(8) -0.011(4) -0.004(6) -0.015(4) C314 0.092(5) 0.054(4) 0.100(5) -0.001(3) -0.034(4) 0.002(3) N307 0.099(4) 0.056(3) 0.199(7) -0.035(4) -0.079(5) 0.025(3) C335 0.076(4) 0.043(3) 0.112(5) -0.003(3) -0.028(3) 0.003(3) C325 0.075(4) 0.047(3) 0.124(5) -0.005(3) -0.022(4) 0.007(3) C308 0.099(5) 0.054(4) 0.106(5) 0.011(4) -0.045(5) 0.000(4) C334 0.101(5) 0.041(3) 0.126(6) -0.007(3) -0.050(4) -0.002(3) C322 0.086(4) 0.040(3) 0.125(5) -0.006(3) -0.043(4) 0.013(3) C333 0.106(5) 0.051(3) 0.112(5) 0.010(3) -0.036(4) 0.000(3) C306 0.098(5) 0.062(4) 0.102(5) 0.008(4) -0.025(4) -0.002(4) C328 0.096(5) 0.050(3) 0.120(6) 0.001(4) -0.008(4) 0.004(3) N301 0.209(11) 0.063(5) 0.187(9) -0.010(5) 0.067(8) -0.035(6) C311 0.106(6) 0.084(5) 0.122(6) 0.016(5) 0.014(5) 0.035(5) C303 0.104(6) 0.066(4) 0.101(5) -0.001(4) -0.011(5) 0.007(4) C318 0.114(6) 0.068(5) 0.135(7) -0.012(5) -0.051(6) 0.020(4) C321 0.096(5) 0.067(4) 0.136(6) -0.008(4) -0.041(5) 0.008(4) C310 0.112(6) 0.100(6) 0.116(6) 0.013(5) 0.009(5) 0.033(5) C319 0.100(5) 0.068(4) 0.150(7) -0.007(5) -0.044(5) 0.017(4) C323 0.112(6) 0.047(4) 0.180(8) 0.001(4) -0.082(6) 0.008(4) C320 0.131(7) 0.060(4) 0.147(7) -0.023(4) -0.076(6) 0.035(4) C304 0.133(8) 0.094(7) 0.159(9) 0.037(6) 0.048(8) 0.007(6) C302 0.175(11) 0.080(6) 0.144(8) 0.031(6) 0.034(8) 0.014(7) C329 0.146(8) 0.039(4) 0.205(11) 0.021(5) -0.052(8) -0.001(4) C324 0.145(8) 0.052(4) 0.238(12) -0.007(6) -0.119(9) 0.008(5) C330 0.146(10) 0.075(7) 0.271(17) 0.058(9) 0.013(11) 0.040(7) C336 0.142(7) 0.044(4) 0.202(10) 0.019(5) -0.107(7) -0.006(4) C337 0.142(8) 0.056(4) 0.197(10) 0.006(5) -0.101(8) -0.001(5) C305 0.224(15) 0.073(6) 0.149(9) 0.017(6) 0.020(10) 0.044(8) C316 0.137(8) 0.105(7) 0.184(10) 0.048(7) -0.029(8) 0.043(7) C301 0.143(9) 0.077(6) 0.187(11) 0.027(7) 0.055(9) 0.028(6) C332 0.203(12) 0.053(4) 0.141(8) 0.012(5) -0.051(8) -0.017(6) C331 0.279(18) 0.046(5) 0.181(11) 0.008(6) -0.047(11) -0.042(7) I403 0.150(3) 0.0590(12) 0.328(9) -0.018(3) -0.104(5) -0.0029(14) Zn42 0.098(4) 0.060(2) 0.231(9) -0.026(4) -0.099(5) 0.017(3) I404 0.107(3) 0.235(6) 0.232(5) -0.139(4) -0.048(3) 0.033(3) I301 0.252(4) 0.0760(17) 0.407(6) 0.095(3) 0.197(5) 0.070(2) Zn31 0.283(9) 0.0407(15) 0.201(7) 0.003(4) 0.109(7) -0.001(4) I302 0.396(6) 0.108(2) 0.236(4) -0.080(2) 0.147(4) -0.122(3) I305 0.1126(15) 0.0590(10) 0.0892(8) -0.0048(6) 0.0154(9) -0.0174(9) Zn33 0.067(2) 0.048(2) 0.0621(13) -0.0022(12) -0.0083(12) -0.0018(14) I306 0.0825(8) 0.0880(11) 0.0708(9) 0.0071(7) 0.0026(7) 0.0172(7) C315 0.115(8) 0.093(7) 0.210(13) 0.035(9) -0.060(9) 0.035(6) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 0.0524 -1 2 0 0.0567 2 -2 -1 0.0931 -1 0 1 0.0425 1 0 -1 0.0722 0 0 1 0.0493 0 0 -1 0.0450 1 0 1 0.0439 -2 -1 2 0.0925 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 I406 Zn43 I405 125.6(5) . . ? N305 Zn43 I405 105.1(5) 8_566 . ? N305 Zn43 I406 109.8(5) 8_566 . ? N312 Zn43 I405 105.0(4) . . ? N312 Zn43 I406 109.2(5) . . ? N312 Zn43 N305 98.8(5) . 8_566 ? I304 Zn32 I303 127.5(4) . . ? N306 Zn32 I303 102.6(5) . . ? N306 Zn32 I304 110.9(5) . . ? N306 Zn32 N307 101.0(4) . . ? N307 Zn32 I303 101.3(4) . . ? N307 Zn32 I304 110.1(5) . . ? I401 Zn41 I402 123.0(3) . . ? N311 Zn41 I402 109.2(4) 3_445 . ? N311 Zn41 I401 109.2(4) 3_445 . ? N311 Zn41 N301 100.5(4) 3_445 . ? N301 Zn41 I402 111.3(4) . . ? N301 Zn41 I401 101.1(4) . . ? C307 N303 C306 112.9(8) . . ? C327 N308 C325 114.7(5) . . ? Zn43 N305 Zn33 5.0(4) 8_465 8_465 ? C313 N305 Zn43 117.2(6) . 8_465 ? C313 N305 Zn33 122.1(6) . 8_465 ? C313 N305 Zn53 139.7(16) . 8_465 ? C311 N305 Zn43 124.3(6) . 8_465 ? C311 N305 C313 117.7(6) . . ? C311 N305 Zn33 119.6(6) . 8_465 ? C311 N305 Zn53 101.7(15) . 8_465 ? C333 N312 Zn43 124.7(6) . . ? C333 N312 C337 117.0(6) . . ? C333 N312 Zn33 122.2(5) . . ? C333 N312 Zn53 119.6(16) . . ? C337 N312 Zn43 117.7(6) . . ? C337 N312 Zn33 120.7(5) . . ? C337 N312 Zn53 121.3(17) . . ? C325 N309 C326 113.5(6) . . ? C306 N302 C308 115.0(7) . . ? C307 N304 C308 115.4(8) . . ? C327 N310 C326 115.6(6) . . ? C319 N306 Zn32 120.4(10) . . ? C319 N306 Zn42 133.9(10) . . ? C319 N306 Zn52 150.2(15) . . ? C315 N306 Zn32 122.2(8) . . ? C315 N306 C319 116.9(11) . . ? C315 N306 Zn42 109.2(8) . . ? C315 N306 Zn52 92.6(13) . . ? C314 C309 C307 119.8(7) . . ? C314 C309 C310 122.3(7) . . ? C310 C309 C307 117.7(9) . . ? C318 C317 C308 122.6(7) . . ? C318 C317 C316 119.1(10) . . ? C316 C317 C308 118.2(10) . . ? N305 C313 H313 119.4 . . ? N305 C313 C314 121.2(8) . . ? C314 C313 H313 119.4 . . ? N309 C326 C328 120.1(6) . . ? N310 C326 N309 124.6(6) . . ? N310 C326 C328 115.3(6) . . ? N308 C327 C335 119.0(5) . . ? N310 C327 N308 124.6(6) . . ? N310 C327 C335 116.4(5) . . ? N303 C307 C309 114.8(7) . . ? N304 C307 N303 127.0(7) . . ? N304 C307 C309 118.2(9) . . ? Zn41 N311 Zn31 17.2(2) 3 3 ? Zn41 N311 Zn51 35.1(12) 3 3 ? C330 N311 Zn41 126.0(8) . 3 ? C330 N311 Zn31 108.9(8) . 3 ? C330 N311 Zn51 90.9(13) . 3 ? C331 N311 Zn41 114.5(8) . 3 ? C331 N311 C330 119.3(8) . . ? C331 N311 Zn31 131.8(8) . 3 ? C331 N311 Zn51 149.1(14) . 3 ? C309 C314 C313 118.1(7) . . ? C309 C314 H314 120.9 . . ? C313 C314 H314 120.9 . . ? C320 N307 Zn32 114.0(6) . . ? C320 N307 C324 117.5(7) . . ? C320 N307 Zn42 124.6(6) . . ? C320 N307 Zn52 127.1(13) . . ? C324 N307 Zn32 127.5(6) . . ? C324 N307 Zn42 117.9(6) . . ? C324 N307 Zn52 112.7(13) . . ? C334 C335 C327 120.7(6) . . ? C336 C335 C327 120.6(6) . . ? C336 C335 C334 118.6(7) . . ? N308 C325 C322 116.5(6) . . ? N309 C325 N308 126.3(6) . . ? N309 C325 C322 117.0(6) . . ? N302 C308 N304 124.0(8) . . ? N302 C308 C317 118.0(7) . . ? N304 C308 C317 117.9(9) . . ? C335 C334 H334 120.6 . . ? C333 C334 C335 118.8(6) . . ? C333 C334 H334 120.6 . . ? C321 C322 C325 122.2(6) . . ? C323 C322 C325 120.5(6) . . ? C323 C322 C321 117.3(6) . . ? N312 C333 C334 123.6(7) . . ? N312 C333 H333 118.2 . . ? C334 C333 H333 118.2 . . ? N303 C306 C303 115.7(8) . . ? N302 C306 N303 125.6(9) . . ? N302 C306 C303 118.6(7) . . ? C329 C328 C326 122.8(7) . . ? C332 C328 C326 121.6(7) . . ? C332 C328 C329 115.5(7) . . ? C305 N301 Zn41 114.6(10) . . ? C305 N301 C301 119.9(11) . . ? C305 N301 Zn31 128.0(10) . . ? C305 N301 Zn51 140.3(18) . . ? C301 N301 Zn41 125.0(10) . . ? C301 N301 Zn31 111.9(10) . . ? C301 N301 Zn51 95.8(17) . . ? N305 C311 H311 117.5 . . ? N305 C311 C310 125.0(8) . . ? N305 C311 Zn53 48.3(12) . 8_465 ? C310 C311 H311 117.5 . . ? C310 C311 Zn53 167.0(14) . 8_465 ? Zn53 C311 H311 70.5 8_465 . ? C304 C303 C306 123.5(9) . . ? C302 C303 C306 124.1(8) . . ? C302 C303 C304 112.4(10) . . ? C317 C318 H318 119.8 . . ? C317 C318 C319 120.4(10) . . ? C319 C318 H318 119.8 . . ? C322 C321 H321 120.5 . . ? C320 C321 C322 119.1(8) . . ? C320 C321 H321 120.5 . . ? C309 C310 C311 115.5(9) . . ? C309 C310 H310 122.3 . . ? C311 C310 H310 122.3 . . ? N306 C319 C318 124.5(12) . . ? N306 C319 H319 117.8 . . ? C318 C319 H319 117.8 . . ? C322 C323 H323 120.6 . . ? C324 C323 C322 118.7(8) . . ? C324 C323 H323 120.6 . . ? N307 C320 C321 123.5(7) . . ? N307 C320 H320 118.2 . . ? C321 C320 H320 118.2 . . ? C303 C304 H304 118.8 . . ? C305 C304 C303 122.4(11) . . ? C305 C304 H304 118.8 . . ? C303 C302 H302 116.8 . . ? C303 C302 C301 126.5(10) . . ? C301 C302 H302 116.8 . . ? C328 C329 H329 121.1 . . ? C328 C329 C330 117.9(10) . . ? C330 C329 H329 121.1 . . ? N307 C324 C323 123.6(8) . . ? N307 C324 H324 118.2 . . ? C323 C324 H324 118.2 . . ? N311 C330 C329 122.7(11) . . ? N311 C330 H330 118.6 . . ? C329 C330 H330 118.6 . . ? C335 C336 H336 119.8 . . ? C335 C336 C337 120.4(7) . . ? C337 C336 H336 119.8 . . ? N312 C337 C336 121.2(7) . . ? N312 C337 H337 119.4 . . ? C336 C337 H337 119.4 . . ? N301 C305 C304 121.5(11) . . ? N301 C305 H305 119.2 . . ? C304 C305 H305 119.2 . . ? C317 C316 H316 123.7 . . ? C317 C316 C315 112.7(13) . . ? C315 C316 H316 123.7 . . ? N301 C301 C302 117.1(11) . . ? N301 C301 H301 121.5 . . ? C302 C301 H301 121.5 . . ? C328 C332 H332 119.5 . . ? C331 C332 C328 121.0(10) . . ? C331 C332 H332 119.5 . . ? N311 C331 C332 123.4(12) . . ? N311 C331 H331 118.3 . . ? C332 C331 H331 118.3 . . ? N306 Zn42 N307 101.5(4) . . ? N306 Zn42 I403 112.2(5) . . ? N306 Zn42 I404 100.4(5) . . ? N307 Zn42 I403 110.1(4) . . ? N307 Zn42 I404 101.3(5) . . ? I404 Zn42 I403 127.9(4) . . ? N311 Zn31 N301 100.8(5) 3_445 . ? N311 Zn31 I301 117.2(4) 3_445 . ? N311 Zn31 I302 97.6(4) 3_445 . ? N301 Zn31 I301 113.4(5) . . ? N301 Zn31 I302 101.2(4) . . ? I301 Zn31 I302 123.0(3) . . ? N305 Zn33 N312 97.3(4) 8_566 . ? N305 Zn33 I305 106.5(3) 8_566 . ? N305 Zn33 I306 108.4(4) 8_566 . ? N312 Zn33 I305 108.4(3) . . ? N312 Zn33 I306 102.5(3) . . ? I306 Zn33 I305 129.2(3) . . ? N306 Zn52 N307 103(2) . . ? N306 Zn52 I503 120.8(19) . . ? N306 Zn52 I504 83.7(15) . . ? N307 Zn52 I503 121.1(18) . . ? N307 Zn52 I504 82.7(13) . . ? I504 Zn52 I503 136(2) . . ? N311 Zn51 I501 125(2) 3_445 . ? N311 Zn51 I502 86.1(15) 3_445 . ? N301 Zn51 N311 94(2) . 3_445 ? N301 Zn51 I501 128(2) . . ? N301 Zn51 I502 98.2(18) . . ? I501 Zn51 I502 116(2) . . ? N306 C315 C316 126.4(11) . . ? N306 C315 H315 116.8 . . ? C316 C315 H315 116.8 . . ? N305 Zn53 N312 99(2) 8_566 . ? N305 Zn53 C311 30.0(9) 8_566 8_566 ? N305 Zn53 I505 123(2) 8_566 . ? N305 Zn53 I506 87.2(18) 8_566 . ? N312 Zn53 C311 105(2) . 8_566 ? N312 Zn53 I505 114(2) . . ? N312 Zn53 I506 93.0(19) . . ? C311 Zn53 I505 94.5(17) 8_566 . ? I506 Zn53 I505 133(2) . . ? 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 I405 Zn43 2.525(10) . ? I406 Zn43 2.513(10) . ? I303 Zn32 2.592(9) . ? I402 Zn41 2.528(5) . ? Zn43 N305 2.059(14) 8_566 ? Zn43 N312 2.051(10) . ? I401 Zn41 2.521(5) . ? I304 Zn32 2.531(9) . ? Zn32 N306 2.069(12) . ? Zn32 N307 2.079(9) . ? Zn41 N311 2.115(9) 3_445 ? Zn41 N301 2.127(12) . ? N303 C307 1.328(11) . ? N303 C306 1.360(10) . ? N308 C327 1.334(8) . ? N308 C325 1.337(9) . ? N305 C313 1.383(10) . ? N305 C311 1.304(11) . ? N305 Zn33 2.071(9) 8_465 ? N305 Zn53 1.95(6) 8_465 ? N312 C333 1.320(9) . ? N312 C337 1.340(10) . ? N312 Zn33 2.088(8) . ? N312 Zn53 2.15(5) . ? N309 C326 1.351(9) . ? N309 C325 1.336(9) . ? N302 C308 1.339(12) . ? N302 C306 1.319(11) . ? N304 C307 1.299(11) . ? N304 C308 1.342(9) . ? N310 C326 1.343(9) . ? N310 C327 1.332(8) . ? N306 C319 1.266(12) . ? N306 Zn42 2.030(12) . ? N306 Zn52 1.86(5) . ? N306 C315 1.253(17) . ? C309 C307 1.523(10) . ? C309 C314 1.356(11) . ? C309 C310 1.381(11) . ? C317 C308 1.491(12) . ? C317 C318 1.333(14) . ? C317 C316 1.385(12) . ? C313 H313 0.9500 . ? C313 C314 1.388(10) . ? C326 C328 1.476(9) . ? C327 C335 1.489(9) . ? N311 C330 1.281(17) . ? N311 C331 1.261(15) . ? N311 Zn31 2.116(9) 3 ? N311 Zn51 2.35(6) 3 ? C314 H314 0.9500 . ? N307 C320 1.316(11) . ? N307 C324 1.318(11) . ? N307 Zn42 2.103(9) . ? N307 Zn52 2.23(5) . ? C335 C334 1.373(9) . ? C335 C336 1.322(10) . ? C325 C322 1.466(9) . ? C334 H334 0.9500 . ? C334 C333 1.365(9) . ? C322 C321 1.395(10) . ? C322 C323 1.375(10) . ? C333 H333 0.9500 . ? C306 C303 1.424(12) . ? C328 C329 1.387(11) . ? C328 C332 1.366(12) . ? N301 C305 1.311(17) . ? N301 C301 1.327(15) . ? N301 Zn31 2.117(12) . ? N301 Zn51 2.10(5) . ? C311 H311 0.9500 . ? C311 C310 1.395(12) . ? C311 Zn53 2.55(6) 8_465 ? C303 C304 1.377(13) . ? C303 C302 1.332(15) . ? C318 H318 0.9500 . ? C318 C319 1.380(13) . ? C321 H321 0.9500 . ? C321 C320 1.357(11) . ? C310 H310 0.9500 . ? C319 H319 0.9500 . ? C323 H323 0.9500 . ? C323 C324 1.369(11) . ? C320 H320 0.9500 . ? C304 H304 0.9500 . ? C304 C305 1.322(17) . ? C302 H302 0.9500 . ? C302 C301 1.345(15) . ? C329 H329 0.9500 . ? C329 C330 1.410(15) . ? C324 H324 0.9500 . ? C330 H330 0.9500 . ? C336 H336 0.9500 . ? C336 C337 1.395(11) . ? C337 H337 0.9500 . ? C305 H305 0.9500 . ? C316 H316 0.9500 . ? C316 C315 1.484(19) . ? C301 H301 0.9500 . ? C332 H332 0.9500 . ? C332 C331 1.356(12) . ? C331 H331 0.9500 . ? I403 Zn42 2.541(9) . ? Zn42 I404 2.524(10) . ? I301 Zn31 2.496(8) . ? Zn31 I302 2.565(8) . ? I305 Zn33 2.541(6) . ? Zn33 I306 2.529(6) . ? I503 Zn52 2.49(5) . ? I504 Zn52 2.47(4) . ? I501 Zn51 2.46(5) . ? I502 Zn51 2.64(5) . ? C315 H315 0.9500 . ? I505 Zn53 2.58(5) . ? I506 Zn53 2.53(5) . ? 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 Zn43 N305 C313 C314 -166.7(6) 8_465 . . . ? Zn43 N305 C311 C310 163.8(8) 8_465 . . . ? Zn43 N312 C333 C334 -165.8(8) . . . . ? Zn43 N312 C337 C336 164.8(11) . . . . ? Zn32 N306 C319 C318 -171.3(7) . . . . ? Zn32 N306 C315 C316 172.3(10) . . . . ? Zn32 N307 C320 C321 -170.3(9) . . . . ? Zn32 N307 C324 C323 172.2(11) . . . . ? Zn41 N311 C330 C329 179.1(11) 3 . . . ? Zn41 N311 C331 C332 -179.6(14) 3 . . . ? Zn41 N301 C305 C304 -171.2(11) . . . . ? Zn41 N301 C301 C302 167.9(9) . . . . ? N303 C306 C303 C304 -168.4(9) . . . . ? N303 C306 C303 C302 14.0(12) . . . . ? N308 C327 C335 C334 -1.4(13) . . . . ? N308 C327 C335 C336 -178.4(10) . . . . ? N308 C325 C322 C321 175.5(9) . . . . ? N308 C325 C322 C323 -1.7(13) . . . . ? N305 C313 C314 C309 -1.0(10) . . . . ? N305 C311 C310 C309 4.8(15) . . . . ? N309 C326 C328 C329 0.8(15) . . . . ? N309 C326 C328 C332 -179.7(10) . . . . ? N309 C325 C322 C321 -0.4(13) . . . . ? N309 C325 C322 C323 -177.5(9) . . . . ? N302 C306 C303 C304 12.3(13) . . . . ? N302 C306 C303 C302 -165.3(9) . . . . ? N310 C326 C328 C329 179.9(10) . . . . ? N310 C326 C328 C332 -0.6(15) . . . . ? N310 C327 C335 C334 178.4(8) . . . . ? N310 C327 C335 C336 1.3(14) . . . . ? C317 C318 C319 N306 -1.8(14) . . . . ? C317 C316 C315 N306 -0.5(19) . . . . ? C313 N305 C311 C310 -5.3(13) . . . . ? C313 N305 C311 Zn53 -171.1(17) . . . 8_465 ? C326 N309 C325 N308 3.4(12) . . . . ? C326 N309 C325 C322 178.8(8) . . . . ? C326 N310 C327 N308 3.2(13) . . . . ? C326 N310 C327 C335 -176.5(8) . . . . ? C326 C328 C329 C330 179.0(11) . . . . ? C326 C328 C332 C331 -178.9(13) . . . . ? C327 N308 C325 N309 -7.6(12) . . . . ? C327 N308 C325 C322 177.0(7) . . . . ? C327 N310 C326 N309 -8.0(13) . . . . ? C327 N310 C326 C328 172.9(8) . . . . ? C327 C335 C334 C333 178.5(8) . . . . ? C327 C335 C336 C337 179.8(11) . . . . ? C307 N303 C306 N302 -0.5(10) . . . . ? C307 N303 C306 C303 -179.7(6) . . . . ? C307 N304 C308 N302 1.0(10) . . . . ? C307 N304 C308 C317 -175.5(6) . . . . ? C307 C309 C314 C313 176.0(6) . . . . ? C307 C309 C310 C311 -177.7(8) . . . . ? C314 C309 C307 N303 -178.7(6) . . . . ? C314 C309 C307 N304 2.4(10) . . . . ? C314 C309 C310 C311 -2.1(12) . . . . ? C335 C334 C333 N312 0.2(15) . . . . ? C335 C336 C337 N312 3(2) . . . . ? C325 N308 C327 N310 3.9(12) . . . . ? C325 N308 C327 C335 -176.3(7) . . . . ? C325 N309 C326 N310 4.9(13) . . . . ? C325 N309 C326 C328 -176.0(8) . . . . ? C325 C322 C321 C320 -178.9(9) . . . . ? C325 C322 C323 C324 -177.8(11) . . . . ? C308 N302 C306 N303 -1.2(10) . . . . ? C308 N302 C306 C303 178.0(6) . . . . ? C308 N304 C307 N303 -3.0(11) . . . . ? C308 N304 C307 C309 175.7(6) . . . . ? C308 C317 C318 C319 178.6(7) . . . . ? C308 C317 C316 C315 -177.7(9) . . . . ? C334 C335 C336 C337 2.7(18) . . . . ? C322 C321 C320 N307 -0.4(18) . . . . ? C322 C323 C324 N307 -7(2) . . . . ? C333 N312 C337 C336 -7.1(18) . . . . ? C306 N303 C307 N304 2.7(11) . . . . ? C306 N303 C307 C309 -176.0(6) . . . . ? C306 N302 C308 N304 0.9(10) . . . . ? C306 N302 C308 C317 177.3(6) . . . . ? C306 C303 C304 C305 -178.8(11) . . . . ? C306 C303 C302 C301 176.0(11) . . . . ? C328 C329 C330 N311 -2(2) . . . . ? C328 C332 C331 N311 2(3) . . . . ? C311 N305 C313 C314 3.3(10) . . . . ? C303 C304 C305 N301 1(2) . . . . ? C303 C302 C301 N301 4(2) . . . . ? C318 C317 C308 N302 160.1(7) . . . . ? C318 C317 C308 N304 -23.3(10) . . . . ? C318 C317 C316 C315 -0.4(15) . . . . ? C321 C322 C323 C324 4.9(17) . . . . ? C310 C309 C307 N303 -3.1(10) . . . . ? C310 C309 C307 N304 178.1(7) . . . . ? C310 C309 C314 C313 0.5(10) . . . . ? C319 N306 Zn52 N307 94(3) . . . . ? C319 N306 Zn52 I503 -128(2) . . . . ? C319 N306 Zn52 I504 13(4) . . . . ? C319 N306 C315 C316 0(2) . . . . ? C323 C322 C321 C320 -1.7(15) . . . . ? C320 N307 C324 C323 4(2) . . . . ? C304 C303 C302 C301 -1.8(17) . . . . ? C302 C303 C304 C305 -1.0(17) . . . . ? C329 C328 C332 C331 1(2) . . . . ? C324 N307 C320 C321 -0.7(19) . . . . ? C330 N311 C331 C332 -4(3) . . . . ? C336 C335 C334 C333 -4.4(15) . . . . ? C337 N312 C333 C334 5.5(15) . . . . ? C305 N301 C301 C302 -4.0(19) . . . . ? C316 C317 C308 N302 -22.7(11) . . . . ? C316 C317 C308 N304 153.9(8) . . . . ? C316 C317 C318 C319 1.4(13) . . . . ? C301 N301 C305 C304 2(2) . . . . ? C332 C328 C329 C330 -0.6(18) . . . . ? C331 N311 C330 C329 4(2) . . . . ? Zn42 N306 C319 C318 -178.9(8) . . . . ? Zn42 N306 C315 C316 -179.9(11) . . . . ? Zn42 N307 C320 C321 178.3(9) . . . . ? Zn42 N307 C324 C323 -174.8(12) . . . . ? Zn31 N311 C330 C329 -178.6(12) 3 . . . ? Zn31 N311 C331 C332 179.4(12) 3 . . . ? Zn31 N301 C305 C304 176.1(10) . . . . ? Zn31 N301 C301 C302 -179.4(10) . . . . ? Zn33 N305 C313 C314 -167.8(5) 8_465 . . . ? Zn33 N305 C311 C310 166.0(8) 8_465 . . . ? Zn33 N312 C333 C334 -170.8(8) . . . . ? Zn33 N312 C337 C336 169.2(11) . . . . ? Zn52 N306 C319 C318 172(3) . . . . ? Zn52 N306 C315 C316 -175.4(19) . . . . ? Zn52 N307 C320 C321 159.0(14) . . . . ? Zn52 N307 C324 C323 -158.3(16) . . . . ? Zn51 N311 C330 C329 177.2(18) 3 . . . ? Zn51 N311 C331 C332 -170(3) 3 . . . ? Zn51 N301 C305 C304 153(2) . . . . ? Zn51 N301 C301 C302 -166.0(18) . . . . ? C315 N306 C319 C318 0.9(16) . . . . ? C315 N306 Zn52 N307 -94.1(14) . . . . ? C315 N306 Zn52 I503 44(2) . . . . ? C315 N306 Zn52 I504 -175.2(12) . . . . ? Zn53 N305 C313 C314 -163(2) 8_465 . . . ? Zn53 N305 C311 C310 165.7(17) 8_465 . . . ? Zn53 N312 C333 C334 169.3(17) . . . . ? Zn53 N312 C337 C336 -170.6(18) . . . . ? Zn53 C311 C310 C309 59(6) 8_465 . . . ? 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 -0.9990 0.0001 -0.0000 0.0276 0.0185 -0.0312 -1.0031 2.0006 0.0004 -0.0038 0.2034 0.0502 2.0010 -2.0004 -1.0008 0.0224 -0.2251 0.0059 -0.9979 -0.0002 1.0003 -0.0185 0.0217 -0.0561 0.9979 0.0002 -1.0003 0.0185 -0.0217 0.0561 0.0012 -0.0003 1.0004 -0.0462 0.0032 -0.0249 -0.0012 0.0003 -1.0004 0.0462 -0.0032 0.0249 1.0002 -0.0003 1.0004 -0.0738 -0.0153 0.0062 -1.9937 -1.0007 2.0004 -0.0214 -0.0491 -0.1530 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 -0.366 -0.375 -0.116 3383.4 887.5 ? 2 -0.407 -0.408 -0.657 3383.4 887.5 ?