#------------------------------------------------------------------------------ #$Date: 2024-06-13 05:30:55 +0300 (Thu, 13 Jun 2024) $ #$Revision: 292346 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/18/1571823.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_1571823 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 99.542(4) _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 34.1537(11) _cell_length_b 15.1026(3) _cell_length_c 29.0899(12) _cell_measurement_reflns_used 6545 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 69.2530 _cell_measurement_theta_min 3.0540 _cell_volume 14797.2(8) _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 0.993 _diffrn_measured_fraction_theta_max 0.992 _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 -65.00 -31.00 0.50 4.00 -- -103.00 61.00 0.00 68 2 \w -63.00 -31.00 0.50 4.00 -- -103.00 61.00-150.00 64 3 \w -112.00 -33.00 0.50 4.00 -- -103.00 125.00 30.00 158 4 \w -62.00 -33.00 0.50 4.00 -- -103.00 61.00 120.00 58 5 \w -64.00 -34.00 0.50 4.00 -- -103.00 125.00 90.00 60 6 \w -63.00 -30.00 0.50 4.00 -- -103.00 61.00 60.00 66 7 \w -64.00 -30.00 0.50 4.00 -- -103.00 61.00-180.00 68 8 \w -64.00 -30.00 0.50 4.00 -- -103.00 61.00-120.00 68 9 \w -58.00 -33.00 0.50 4.00 -- -103.00 61.00 90.00 50 10 \w -63.00 -30.00 0.50 4.00 -- -103.00 61.00 150.00 66 11 \w 101.00 174.00 0.50 4.00 -- 101.75 33.00 -8.00 146 12 \w 30.00 68.00 0.50 4.00 -- 101.75 -61.00-180.00 76 13 \w 30.00 71.00 0.50 4.00 -- 101.75 -61.00-120.00 82 14 \w 32.00 71.00 0.50 4.00 -- 101.75 -61.00-150.00 78 15 \w 31.00 66.00 0.50 4.00 -- 101.75 -61.00 -60.00 70 16 \w 57.00 105.00 0.50 4.00 -- 101.75 -94.00 -90.00 96 17 \w 42.00 72.00 0.50 4.00 -- 101.75 -61.00 0.00 60 18 \w 35.00 65.00 0.50 4.00 -- 101.75 -61.00 -90.00 60 19 \w -78.00 -33.00 0.50 1.00 -- -46.61 -33.00-166.00 90 20 \w -36.00 1.00 0.50 1.00 -- -46.61 33.00 -8.00 74 21 \w 38.00 120.00 0.50 1.00 -- 46.61 33.00 -8.00 164 22 \w -18.00 7.00 0.50 1.00 -- 46.61 -33.00-166.00 50 23 \w -23.00 12.00 0.50 1.00 -- -46.61 19.00 -90.00 70 24 \w -23.00 29.00 0.50 1.00 -- -46.61 19.00 120.00 104 25 \w -24.00 26.00 0.50 1.00 -- -46.61 19.00-180.00 100 ; _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 -0.0186669000 _diffrn_orient_matrix_UB_12 0.0020235000 _diffrn_orient_matrix_UB_13 -0.0519914000 _diffrn_orient_matrix_UB_21 0.0375780000 _diffrn_orient_matrix_UB_22 -0.0437552000 _diffrn_orient_matrix_UB_23 -0.0126056000 _diffrn_orient_matrix_UB_31 -0.0182174000 _diffrn_orient_matrix_UB_32 -0.0920789000 _diffrn_orient_matrix_UB_33 0.0048824000 _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 0.0504 _diffrn_reflns_av_unetI/netI 0.0490 _diffrn_reflns_Laue_measured_fraction_full 0.993 _diffrn_reflns_Laue_measured_fraction_max 0.992 _diffrn_reflns_limit_h_max 36 _diffrn_reflns_limit_h_min -41 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_l_max 35 _diffrn_reflns_limit_l_min -31 _diffrn_reflns_number 47702 _diffrn_reflns_point_group_measured_fraction_full 0.993 _diffrn_reflns_point_group_measured_fraction_max 0.992 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 68.251 _diffrn_reflns_theta_min 2.624 _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 20.998 _exptl_absorpt_correction_T_max 0.578 _exptl_absorpt_correction_T_min 0.216 _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 1.420 _exptl_crystal_description block _exptl_crystal_F_000 5856 _exptl_crystal_size_max 0.13 _exptl_crystal_size_mid 0.08 _exptl_crystal_size_min 0.03 _refine_diff_density_max 0.871 _refine_diff_density_min -0.448 _refine_diff_density_rms 0.097 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.986 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 606 _refine_ls_number_reflns 13452 _refine_ls_number_restraints 22 _refine_ls_restrained_S_all 1.001 _refine_ls_R_factor_all 0.0862 _refine_ls_R_factor_gt 0.0567 _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^)+(0.1040P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1605 _refine_ls_wR_factor_ref 0.1768 _reflns_Friedel_coverage 0.000 _reflns_number_gt 7748 _reflns_number_total 13452 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file lt5068.cif _cod_data_source_block 4_1_48b _cod_database_code 1571823 _shelx_shelxl_version_number 2016/6 _chemical_oxdiff_formula '(Zn3 I6 N12 H24 C36) (C15 H16 O3) (C6 H12)4' _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 0.572 _shelx_estimated_absorpt_t_min 0.171 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups 2. Restrained distances I403-Zn42 \\sim I303-Zn32 with sigma of 0.02 I404-Zn42 \\sim I304-Zn32 with sigma of 0.02 Zn42-N305 \\sim Zn32-N305 with sigma of 0.02 I404-N305 \\sim I304-N305 with sigma of 0.04 I403-I404 \\sim I303-I304 with sigma of 0.04 I403-N305 \\sim I303-N305 with sigma of 0.04 I301-N301 \\sim I401-N301 with sigma of 0.04 I301-Zn31 \\sim I401-Zn41 with sigma of 0.02 I301-I302 \\sim I401-I402 with sigma of 0.04 I302-Zn31 \\sim I402-Zn41 with sigma of 0.02 I302-N301 \\sim I402-N301 with sigma of 0.04 Zn31-N301 \\sim Zn41-N301 with sigma of 0.02 I305-N306 \\sim I405-N306 with sigma of 0.04 I306-N306 \\sim I406-N306 with sigma of 0.04 I306-Zn33 \\sim I406-Zn43 with sigma of 0.02 I306-I305 \\sim I406-I405 with sigma of 0.04 I306-N307 \\sim I406-N307 with sigma of 0.04 I305-Zn33 \\sim I405-Zn43 with sigma of 0.02 I305-N307 \\sim I405-N307 with sigma of 0.04 Zn33-N306 \\sim Zn43-N306 with sigma of 0.02 Zn33-N307 \\sim Zn43-N307 with sigma of 0.02 I502-Zn51 \\sim I501-Zn51 with sigma of 0.02 3. Others Sof(I303)=Sof(Zn32)=Sof(I304)=1-FVAR(1) Sof(I403)=Sof(I404)=Sof(Zn42)=FVAR(1) Sof(I405)=Sof(Zn43)=Sof(I406)=1-FVAR(2) Sof(I306)=Sof(I305)=Sof(Zn33)=FVAR(2) Fixed Sof: I301(0.54627) I302(0.54627) Zn31(0.54627) I401(0.41411) Zn41(0.41411) I402(0.41411) I501(0.03961) Zn51(0.03961) I502(0.03961) Fixed Uiso: I501(0.08) Zn51(0.08) I502(0.08) 4.a Aromatic/amide H refined with riding coordinates: C335(H335), C336(H336), C331(H331), C332(H332), C311(H311), C333(H333), C330(H330), C329(H329), C314(H314), C305(H305), C315(H315), C310(H310), C304(H304), C320(H320), C313(H313), C319(H319), C301(H301), C322(H322), C302(H302), C318(H318), C323(H323), C312(H312), C328(H328), C317(H317) ; _smtbx_masks_void_probe_radius 1.2 _smtbx_masks_void_truncation_radius 1.2 _shelx_res_file ; TITL 2022ncs7199a_rc1_a.res in C2/c 2022ncs7199a_rc1.res created by SHELXL-2016/6 at 10:14:09 on 01-Feb-2024 REM Old TITL 2022NCS7199a_RC1 in C2/c #15 REM SHELXT solution in C2/c REM R1 0.463, Rweak 0.070, Alpha 0.118, Orientation as input REM Formula found by SHELXT: C39 N9 Zn7 I501 CELL 1.54184 34.1537 15.1026 29.0899 90 99.542 90 ZERR 8 0.0011 0.0003 0.0012 0 0.004 0 LATT 7 SYMM -X,+Y,0.5-Z SFAC C H I N Zn UNIT 288 192 48 96 24 SADI I403 Zn42 I303 Zn32 SADI I404 Zn42 I304 Zn32 SADI Zn42 N305 Zn32 N305 SADI 0.04 I404 N305 I304 N305 SADI 0.04 I403 I404 I303 I304 SADI 0.04 I403 N305 I303 N305 SADI 0.04 I301 N301 I401 N301 SADI I301 Zn31 I401 Zn41 SADI 0.04 I301 I302 I401 I402 SADI I302 Zn31 I402 Zn41 SADI 0.04 I302 N301 I402 N301 SADI Zn31 N301 Zn41 N301 SADI 0.04 I305 N306 I405 N306 SADI 0.04 I306 N306 I406 N306 SADI I306 Zn33 I406 Zn43 SADI 0.04 I306 I305 I406 I405 SADI 0.04 I306 N307 I406 N307 SADI I305 Zn33 I405 Zn43 SADI 0.04 I305 N307 I405 N307 SADI Zn33 N306 Zn43 N306 SADI Zn33 N307 Zn43 N307 SADI I502 Zn51 I501 Zn51 L.S. 10 PLAN 63 SIZE 0.03 0.08 0.13 TEMP -173(2) CONF BOND $H list 4 MORE -1 ABIN fmap 2 53 acta OMIT -5 3 3 OMIT -4 0 4 OMIT -2 4 5 OMIT -1 1 5 OMIT 1 3 0 REM REM REM WGHT 0.104000 FVAR 0.06686 0.31495 0.56023 PART 2 I403 3 0.610958 1.238050 0.060560 21.00000 0.11499 0.06721 = 0.28571 0.02553 -0.04316 0.02102 I404 3 0.519853 1.159279 0.146483 21.00000 0.22706 0.25278 = 0.17778 0.00132 -0.05830 0.10801 PART 1 I301 3 0.883131 1.239313 0.423147 10.54627 0.12786 0.04246 = 0.27374 -0.01460 -0.11046 0.00050 I306 3 0.627830 0.347516 0.190895 31.00000 0.18390 0.05645 = 0.10985 -0.01325 -0.02322 -0.01634 I305 3 0.730971 0.272687 0.298744 31.00000 0.12612 0.05681 = 0.18894 0.03883 0.01508 0.01800 PART 2 ZN42 5 0.575076 1.125273 0.102688 21.00000 0.12557 0.09361 = 0.13744 -0.00744 -0.07094 0.01667 PART 1 I302 3 0.840701 1.074731 0.534891 10.54627 0.14004 0.14730 = 0.19565 -0.05973 -0.06951 0.02996 ZN31 5 0.866471 1.093956 0.459223 10.54627 0.08505 0.05463 = 0.18977 -0.03927 -0.08331 0.01931 ZN33 5 0.670303 0.365195 0.269912 31.00000 0.11925 0.03573 = 0.11122 0.00415 -0.01269 -0.00586 PART 0 N312 4 0.559103 -0.026505 0.550051 11.00000 0.06775 0.05996 = 0.08943 -0.00114 -0.02606 0.00357 N309 4 0.531469 0.355499 0.420152 11.00000 0.09299 0.06084 = 0.10323 0.00927 -0.03491 -0.01262 N308 4 0.564258 0.220593 0.439551 11.00000 0.07772 0.06657 = 0.10227 0.00572 -0.02810 -0.00824 N302 4 0.731896 0.811475 0.319021 11.00000 0.08555 0.04825 = 0.11001 -0.00513 -0.04045 0.00406 N310 4 0.512122 0.264440 0.479229 11.00000 0.08531 0.05917 = 0.09879 -0.00329 -0.04300 0.00688 N304 4 0.681882 0.821574 0.252298 11.00000 0.08224 0.04370 = 0.11690 -0.00682 -0.04305 0.00464 N305 4 0.620147 1.053034 0.141307 11.00000 0.08591 0.04454 = 0.11742 -0.00570 -0.03818 0.00661 N303 4 0.718190 0.949331 0.279543 11.00000 0.08269 0.04314 = 0.13122 -0.00485 -0.05368 0.00725 N311 4 0.412715 0.511960 0.464779 11.00000 0.08666 0.07128 = 0.16045 -0.01387 -0.06673 0.01846 N306 4 0.686017 0.498321 0.281117 11.00000 0.18731 0.03957 = 0.14159 0.00134 0.00688 -0.01345 C335 1 0.522667 0.105168 0.530925 11.00000 0.07255 0.05433 = 0.10111 -0.00398 -0.03696 0.00697 AFIX 43 H335 2 0.501997 0.144036 0.536208 11.00000 -1.20000 AFIX 0 C334 1 0.545129 0.123924 0.497362 11.00000 0.06983 0.06194 = 0.09521 0.00426 -0.03149 -0.00482 C326 1 0.540048 0.209059 0.470510 11.00000 0.07119 0.05416 = 0.09657 -0.00051 -0.03363 0.00295 C325 1 0.509064 0.338121 0.451005 11.00000 0.08102 0.05536 = 0.10734 0.00158 -0.04933 -0.00141 N301 4 0.823114 1.028593 0.414179 11.00000 0.09340 0.06363 = 0.16596 -0.03138 -0.06986 0.01613 C327 1 0.476142 0.400366 0.457078 11.00000 0.08989 0.04660 = 0.12842 0.00465 -0.04601 0.00039 C308 1 0.704437 0.775899 0.286114 11.00000 0.07594 0.04470 = 0.11551 -0.00121 -0.02281 0.00243 C324 1 0.559103 0.295288 0.415446 11.00000 0.08938 0.05974 = 0.09524 0.00341 -0.03265 0.00046 N307 4 0.637326 0.345642 0.322154 11.00000 0.19141 0.05736 = 0.13554 -0.00643 0.02076 -0.02486 C307 1 0.690004 0.906964 0.250349 11.00000 0.07769 0.04237 = 0.11143 -0.00444 -0.02901 0.00085 C309 1 0.667703 0.958392 0.211722 11.00000 0.07872 0.03863 = 0.13205 -0.00997 -0.04542 0.00848 C336 1 0.530522 0.028413 0.557189 11.00000 0.07102 0.06395 = 0.08895 0.00081 -0.02126 -0.00752 AFIX 43 H336 2 0.515113 0.015149 0.580662 11.00000 -1.20000 AFIX 0 C306 1 0.737241 0.898919 0.314498 11.00000 0.07316 0.03761 = 0.13362 -0.00682 -0.04980 0.00834 C331 1 0.461053 0.406013 0.496167 11.00000 0.10156 0.06870 = 0.12965 0.00215 -0.04659 0.01632 AFIX 43 H331 2 0.471771 0.371385 0.522528 11.00000 -1.20000 AFIX 0 C316 1 0.698809 0.679922 0.286004 11.00000 0.10202 0.04030 = 0.11311 0.00261 -0.01708 0.00093 C332 1 0.579611 -0.010055 0.516416 11.00000 0.08555 0.06365 = 0.12104 0.00740 -0.00580 0.02301 AFIX 43 H332 2 0.599042 -0.051552 0.510390 11.00000 -1.20000 AFIX 0 C321 1 0.584634 0.313296 0.383256 11.00000 0.11091 0.06045 = 0.10824 -0.00033 -0.02265 -0.01333 C311 1 0.648575 1.093257 0.170880 11.00000 0.11411 0.04576 = 0.15013 0.00368 -0.06873 -0.00604 AFIX 43 H311 2 0.652565 1.155052 0.167669 11.00000 -1.20000 AFIX 0 C333 1 0.573678 0.065314 0.489872 11.00000 0.09589 0.06465 = 0.11289 0.01115 -0.00081 0.01522 AFIX 43 H333 2 0.589381 0.076523 0.466431 11.00000 -1.20000 AFIX 0 C330 1 0.429382 0.463098 0.498244 11.00000 0.10346 0.06416 = 0.15321 -0.02550 -0.05867 0.01928 AFIX 43 H330 2 0.419376 0.465942 0.526794 11.00000 -1.20000 AFIX 0 C329 1 0.428594 0.506983 0.425856 11.00000 0.12783 0.10251 = 0.19763 0.03984 -0.06158 0.04400 PART 4 AFIX 43 H329 2 0.416771 0.542204 0.400216 11.00000 -1.20000 AFIX 0 PART 0 C314 1 0.713000 0.533669 0.314963 11.00000 0.12707 0.05263 = 0.17210 0.01247 -0.01306 0.01221 AFIX 43 H314 2 0.727941 0.495999 0.337486 11.00000 -1.20000 AFIX 0 C305 1 0.817742 0.943699 0.416061 11.00000 0.11572 0.06246 = 0.15498 -0.01430 -0.06839 0.03142 AFIX 43 H305 2 0.833513 0.911032 0.440235 11.00000 -1.20000 AFIX 0 C303 1 0.767030 0.944227 0.349317 11.00000 0.08983 0.04672 = 0.14471 -0.01031 -0.05186 0.00637 C315 1 0.719456 0.625391 0.317562 11.00000 0.11655 0.04920 = 0.17360 0.00152 -0.04225 0.00078 AFIX 43 H315 2 0.738601 0.649142 0.341857 11.00000 -1.20000 AFIX 0 C310 1 0.672329 1.047875 0.205947 11.00000 0.11737 0.06119 = 0.13366 0.00354 -0.05997 -0.01098 AFIX 43 H310 2 0.692219 1.078873 0.226465 11.00000 -1.20000 AFIX 0 C304 1 0.790044 0.898573 0.384404 11.00000 0.10923 0.05179 = 0.12922 -0.01438 -0.06065 0.01813 AFIX 43 H304 2 0.787060 0.836333 0.387054 11.00000 -1.20000 AFIX 0 C320 1 0.579109 0.379843 0.349142 11.00000 0.14550 0.08966 = 0.14794 0.04040 -0.01304 -0.00115 AFIX 43 H320 2 0.555916 0.415522 0.346118 11.00000 -1.20000 AFIX 0 C313 1 0.640723 0.918276 0.178708 11.00000 0.14310 0.04787 = 0.16046 -0.00437 -0.08233 -0.00908 AFIX 43 H313 2 0.637255 0.855895 0.179272 11.00000 -1.20000 AFIX 0 C319 1 0.605436 0.394636 0.320767 11.00000 0.16665 0.08438 = 0.14190 0.03272 0.01621 -0.00579 AFIX 43 H319 2 0.600934 0.441925 0.298996 11.00000 -1.20000 AFIX 0 C301 1 0.801405 1.073627 0.378918 11.00000 0.11724 0.05867 = 0.24567 -0.02402 -0.11367 0.01454 AFIX 43 H301 2 0.806471 1.134977 0.375706 11.00000 -1.20000 AFIX 0 C322 1 0.618661 0.262313 0.383436 11.00000 0.16661 0.07794 = 0.15201 0.03144 0.04375 0.00664 AFIX 43 H322 2 0.623841 0.214097 0.404541 11.00000 -1.20000 AFIX 0 C302 1 0.772339 1.034354 0.347557 11.00000 0.10938 0.05212 = 0.18177 -0.00861 -0.08579 0.00536 AFIX 43 H302 2 0.755971 1.068984 0.324773 11.00000 -1.20000 AFIX 0 C318 1 0.667073 0.550719 0.250495 11.00000 0.27350 0.05677 = 0.14619 -0.00121 -0.04370 -0.03960 AFIX 43 H318 2 0.648772 0.525716 0.225743 11.00000 -1.20000 AFIX 0 C323 1 0.643566 0.279741 0.355047 11.00000 0.18764 0.06718 = 0.17368 0.02216 0.04133 0.02126 AFIX 43 H323 2 0.667060 0.245227 0.357276 11.00000 -1.20000 AFIX 0 C312 1 0.618387 0.968460 0.144371 11.00000 0.14727 0.04677 = 0.16170 0.00781 -0.09053 -0.00860 AFIX 43 H312 2 0.600365 0.938149 0.121282 11.00000 -1.20000 AFIX 0 C328 1 0.460762 0.455087 0.419477 11.00000 0.11736 0.11586 = 0.17993 0.05672 -0.03025 0.03176 AFIX 43 H328 2 0.471652 0.456528 0.391480 11.00000 -1.20000 AFIX 0 C317 1 0.671938 0.642488 0.251640 11.00000 0.22061 0.04677 = 0.15672 0.01120 -0.08896 -0.03296 AFIX 43 H317 2 0.656631 0.678591 0.228633 11.00000 -1.20000 AFIX 0 PART 1 I303 3 0.619011 1.236382 0.053283 -21.00000 0.10737 0.04583 = 0.11016 -0.00067 -0.00617 -0.01842 ZN32 5 0.580575 1.128424 0.095330 -21.00000 0.07018 0.03713 = 0.08343 -0.00092 -0.02145 0.00217 I304 3 0.526654 1.161755 0.143309 -21.00000 0.09082 0.08864 = 0.08889 0.00403 -0.01587 0.02400 PART 2 I401 3 0.871185 1.237024 0.444535 10.41411 0.15530 0.08258 = 0.26517 -0.02781 -0.13367 0.00370 ZN41 5 0.858047 1.082194 0.473064 10.41411 0.09034 0.09952 = 0.16469 -0.03540 -0.04908 0.01736 I402 3 0.836059 1.029771 0.548436 10.41411 0.11172 0.16069 = 0.16808 -0.07215 -0.02893 0.01726 PART 3 I501 3 0.904921 1.234504 0.395263 10.03961 10.08000 ZN51 5 0.880385 1.103644 0.436292 10.03961 10.08000 I502 3 0.850840 1.123281 0.511077 10.03961 10.08000 PART 2 I405 3 0.752587 0.287882 0.326635 -31.00000 0.23989 0.08047 = 0.41860 0.09612 0.16317 0.06380 ZN43 5 0.689222 0.359911 0.287153 -31.00000 0.27745 0.04548 = 0.15816 -0.00502 0.07103 -0.02046 I406 3 0.657192 0.320723 0.205463 -31.00000 0.53736 0.14190 = 0.18378 -0.08810 0.14678 -0.18455 HKLF 4 REM 2022ncs7199a_rc1_a.res in C2/c REM R1 = 0.0567 for 7748 Fo > 4sig(Fo) and 0.0862 for all 13452 data REM 606 parameters refined using 22 restraints END WGHT 0.1038 0.0000 REM Highest difference peak 0.871, deepest hole -0.448, 1-sigma level 0.097 Q1 1 0.6395 1.2096 0.0481 11.00000 0.05 0.87 Q2 1 0.6200 1.1990 0.0776 11.00000 0.05 0.81 Q3 1 0.8809 1.2751 0.3953 11.00000 0.05 0.77 Q4 1 0.7053 0.3003 0.3002 11.00000 0.05 0.72 Q5 1 0.5565 1.1631 0.1154 11.00000 0.05 0.66 Q6 1 0.5842 1.2309 0.0944 11.00000 0.05 0.63 Q7 1 0.8861 1.2056 0.3959 11.00000 0.05 0.59 Q8 1 0.7560 0.3178 0.3567 11.00000 0.05 0.58 Q9 1 0.8432 1.0952 0.4990 11.00000 0.05 0.58 Q10 1 0.7776 0.3015 0.3323 11.00000 0.05 0.58 Q11 1 0.6350 0.3166 0.2141 11.00000 0.05 0.55 Q12 1 0.9147 1.2287 0.3759 11.00000 0.05 0.54 Q13 1 0.6837 0.3222 0.2232 11.00000 0.05 0.50 Q14 1 0.8427 1.2480 0.4745 11.00000 0.05 0.49 Q15 1 0.7262 0.2782 0.2650 11.00000 0.05 0.49 Q16 1 0.8178 1.0218 0.5767 11.00000 0.05 0.47 Q17 1 0.5932 1.1166 0.0820 11.00000 0.05 0.44 Q18 1 0.6431 0.3630 0.3004 11.00000 0.05 0.43 Q19 1 0.5197 1.1922 0.1589 11.00000 0.05 0.43 Q20 1 0.7161 0.2444 0.3017 11.00000 0.05 0.42 Q21 1 0.5207 1.1124 0.1715 11.00000 0.05 0.42 Q22 1 0.8242 1.0658 0.5253 11.00000 0.05 0.42 Q23 1 0.6043 0.3255 0.1980 11.00000 0.05 0.40 Q24 1 0.6001 0.3557 0.2169 11.00000 0.05 0.40 Q25 1 0.8626 1.1954 0.4584 11.00000 0.05 0.40 Q26 1 0.8757 1.1388 0.4354 11.00000 0.05 0.38 Q27 1 0.8044 1.0384 0.5594 11.00000 0.05 0.38 Q28 1 0.5016 1.1581 0.1754 11.00000 0.05 0.38 Q29 1 0.6549 0.3994 0.2800 11.00000 0.05 0.37 Q30 1 0.8206 1.0072 0.5397 11.00000 0.05 0.36 Q31 1 0.5072 1.1413 0.1478 11.00000 0.05 0.36 Q32 1 0.5257 0.1341 0.5250 11.00000 0.05 0.35 Q33 1 0.8928 1.1027 0.4251 11.00000 0.05 0.33 Q34 1 0.6604 0.3351 0.3375 11.00000 0.05 0.32 Q35 1 0.6185 0.4229 0.1806 11.00000 0.05 0.32 Q36 1 0.8553 1.1563 0.4976 11.00000 0.05 0.32 Q37 1 0.7003 0.5250 0.2439 11.00000 0.05 0.31 Q38 1 0.7005 0.8029 0.2785 11.00000 0.05 0.30 Q39 1 0.7578 0.2990 0.2852 11.00000 0.05 0.29 Q40 1 0.7031 0.6558 0.2594 11.00000 0.05 0.27 Q41 1 0.5809 0.2800 0.3620 11.00000 0.05 0.27 Q42 1 0.7185 0.8358 0.3248 11.00000 0.05 0.26 Q43 1 0.7219 0.7829 0.2544 11.00000 0.05 0.26 Q44 1 0.6612 0.5116 0.2004 11.00000 0.05 0.26 Q45 1 0.7084 0.8095 0.2470 11.00000 0.05 0.26 Q46 1 0.6635 0.7989 0.2684 11.00000 0.05 0.26 Q47 1 0.4621 0.4446 0.4595 11.00000 0.05 0.25 Q48 1 0.8800 1.0644 0.4442 11.00000 0.05 0.25 Q49 1 0.4438 0.4937 0.4577 11.00000 0.05 0.25 Q50 1 0.7186 0.9254 0.3032 11.00000 0.05 0.25 Q51 1 0.6844 0.5190 0.2833 11.00000 0.05 0.23 Q52 1 0.4436 0.3970 0.5036 11.00000 0.05 0.23 Q53 1 0.6464 0.3004 0.1647 11.00000 0.05 0.23 Q54 1 0.6364 0.3917 0.1651 11.00000 0.05 0.22 Q55 1 0.5150 0.3042 0.4931 11.00000 0.05 0.22 Q56 1 0.6741 0.8506 0.2606 11.00000 0.05 0.22 Q57 1 0.7156 0.5178 0.2843 11.00000 0.05 0.22 Q58 1 0.5573 0.1960 0.4556 11.00000 0.05 0.21 Q59 1 0.4428 0.5464 0.4420 11.00000 0.05 0.21 Q60 1 0.5253 0.2647 0.4775 11.00000 0.05 0.21 Q61 1 0.4586 0.4345 0.4245 11.00000 0.05 0.21 Q62 1 0.8403 1.0996 0.5742 11.00000 0.05 0.21 Q63 1 0.4824 0.4461 0.3879 11.00000 0.05 0.20 ; _shelx_res_checksum 68201 _shelx_hkl_file ; 0 0 -2 117.93 5.53 0 0 2 131.15 5.49 0 0 2 120.83 5.52 0 0 3 1.63 1.02 0 0 3 1.03 1.29 0 0 -3 -0.76 1.32 0 0 -4 715.96 31.31 0 0 4 707.64 31.30 0 0 4 728.44 31.25 0 0 5 2.44 2.26 0 0 5 1.59 1.63 0 0 -5 4.58 2.18 0 0 6 28.02 3.03 0 0 6 31.45 2.39 0 0 7 -2.20 2.88 0 0 7 2.61 2.02 0 0 8 3292.58 138.93 0 0 8 3130.56 138.84 0 0 9 0.82 3.14 0 0 9 0.43 2.30 0 0 10 397.32 18.14 0 0 10 423.13 18.35 0 0 11 1.17 2.31 0 0 11 3.17 3.38 0 0 12 660.08 30.05 0 0 12 714.38 30.28 0 0 13 2.57 2.58 0 0 13 1.33 3.47 0 0 14 29.20 3.22 0 0 15 3.77 2.81 0 0 16 4.54 2.98 0 0 17 -2.15 3.17 0 0 18 53.44 3.04 0 0 19 -0.61 1.78 0 0 20 229.49 10.33 0 0 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2022NCS7199a_RC1 in C2/c REM C2/c (#15 in standard setting) CELL 1.54184 34.153741 15.102617 29.089866 90.0000 99.5418 90.0000 ZERR 8.00 0.001086 0.000331 0.001237 0.0000 0.0035 0.0000 LATT 7 SYMM -x, y,-z+1/2 SFAC C H N O Zn I UNIT 600.00 704.00 96.00 24.00 24.00 48.00 REM CrysAlisPro recorded range (K): Min=100.0; max=100.0; aver:100.0 TEMP -173 SIZE 0.03 0.08 0.13 TREF HKLF 4 END _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 68425 _shelx_fab_file ; -41 1 4 -15.9574 -0.3334 -41 1 5 6.0141 -1.0280 -41 1 6 2.4276 1.4512 -41 1 7 -8.7006 0.1664 -41 1 8 7.8831 1.1346 -40 0 2 -12.1589 0.1981 -40 0 4 5.2250 -0.2600 -40 0 6 8.1552 -2.2183 -40 0 8 -10.5134 -2.5071 -40 0 10 -12.3932 -1.0634 -40 0 12 -0.1237 0.4192 -40 2 1 11.9953 1.0628 -40 2 2 0.4685 -1.2652 -40 2 3 -8.5446 -1.0608 -40 2 4 -0.4397 -1.4516 -40 2 5 4.9625 -0.6602 -40 2 6 -2.2187 0.9518 -40 2 7 3.4858 -0.4772 -40 2 8 -10.1051 -1.3946 -40 2 9 -3.7238 0.2760 -40 2 10 -5.5570 -0.3383 -40 2 11 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3.8649 -0.1370 31 5 3 6.7133 -0.2890 31 5 4 4.5132 0.3653 31 5 5 -2.9986 -0.7470 31 5 6 1.3475 0.0308 31 5 7 -3.2561 -0.0401 31 5 8 5.4861 -0.1884 31 5 9 -4.5494 -0.7951 31 5 10 0.2389 -0.5369 31 5 11 -5.6909 0.0402 31 5 12 0.7290 -1.1447 31 5 13 -1.5092 -0.2547 31 5 14 0.0780 -0.5062 31 5 15 -3.5066 0.5426 31 5 16 0.2334 -0.9734 31 7 0 -10.4404 -0.0132 31 7 1 1.7419 0.2561 31 7 2 8.3279 -0.0418 31 7 3 -0.0791 -0.8988 31 7 4 -9.4699 0.4812 31 7 5 1.3178 -0.4289 31 7 6 -3.1624 0.8652 31 7 7 -1.7685 1.0522 31 7 8 -6.1837 0.3962 31 7 9 1.4294 0.1931 31 7 10 0.3084 1.0705 31 7 11 -0.9051 0.6319 31 7 12 6.7559 -0.0941 31 7 13 3.5141 2.5670 31 7 14 -4.4015 0.9572 31 9 0 -1.0504 -0.3475 31 9 1 0.8337 0.0311 31 9 2 2.7867 -1.5737 31 9 3 -10.3369 -0.3004 31 9 4 -5.8023 -1.1616 31 9 5 -2.2962 -0.5928 31 9 6 -1.4956 0.6451 31 9 7 -6.6607 -0.0067 31 9 8 2.4639 0.3897 31 9 9 4.9190 -0.5462 31 9 10 0.9397 -0.0096 31 11 0 -12.0527 0.5897 31 11 1 7.4906 -0.1038 31 11 2 -2.7333 -0.2165 31 11 3 2.8002 0.9489 31 11 4 2.5393 -0.9437 32 0 0 -3.5720 2.6092 32 0 2 3.4686 -6.0636 32 0 4 1.5158 2.7698 32 0 6 0.1642 -1.5874 32 0 8 -1.9384 -7.1170 32 0 10 -0.0798 0.0806 32 0 12 5.5109 3.7018 32 0 14 3.4817 -1.1048 32 0 16 8.1694 -0.0918 32 2 0 4.7888 0.3298 32 2 1 0.8573 -0.9006 32 2 2 1.0879 0.2194 32 2 3 -6.0020 0.3299 32 2 4 5.0035 1.8663 32 2 5 -5.6800 0.5238 32 2 6 0.2756 1.9697 32 2 7 0.0432 1.9603 32 2 8 -1.5243 0.7093 32 2 9 -1.0500 2.1237 32 2 10 0.7524 1.0600 32 2 11 6.0070 1.7759 32 2 12 -3.6735 -0.9521 32 2 13 -1.8392 0.5375 32 2 14 1.6972 -0.5270 32 2 15 2.3595 -1.3323 32 2 16 -6.0185 -1.4287 32 4 0 -2.0925 -0.4200 32 4 1 -2.2096 -0.9696 32 4 2 2.6097 -1.0993 32 4 3 6.3431 0.2543 32 4 4 1.9787 0.8349 32 4 5 2.2926 -0.9599 32 4 6 0.5046 0.1915 32 4 7 11.8095 -0.9306 32 4 8 7.3012 -0.9649 32 4 9 3.0251 0.0910 32 4 10 -5.1172 0.3563 32 4 11 -3.2319 -0.6342 32 4 12 7.4570 0.4085 32 4 13 -0.9840 -0.0167 32 4 14 1.2428 1.3937 32 4 15 -1.4026 -0.2272 32 6 0 -5.7995 0.4851 32 6 1 0.4683 0.9072 32 6 2 -3.0778 -1.1509 32 6 3 -5.4963 0.5641 32 6 4 -2.8066 0.3837 32 6 5 4.5074 -0.7807 32 6 6 -11.4599 0.0380 32 6 7 7.7612 -0.3455 32 6 8 0.8159 -1.0632 32 6 9 -5.7688 -0.4413 32 6 10 -2.5173 -0.0098 32 6 11 3.5184 -0.5187 32 6 12 -2.4745 0.6792 32 6 13 -5.1062 -1.3654 32 8 0 1.2473 -0.1862 32 8 1 5.9460 -0.1508 32 8 2 -2.8850 -0.7809 32 8 3 1.4684 0.4371 32 8 4 -3.1412 -1.5852 32 8 5 -7.6153 0.2745 32 8 6 -2.5300 -0.8347 32 8 7 -5.7435 -0.4594 32 8 8 0.9191 -1.1983 32 8 9 0.4880 -0.6028 32 8 10 4.7462 0.7944 32 8 11 1.2553 1.3371 32 10 0 1.4170 0.9179 32 10 1 1.6892 0.1913 32 10 2 -0.3525 1.2553 32 10 3 -3.1154 0.7073 32 10 4 -2.0211 0.9763 32 10 5 4.0183 2.1789 32 10 6 -2.8023 -0.0976 33 1 0 1.8821 1.4337 33 1 1 -2.4538 0.1900 33 1 2 -4.9553 -1.1659 33 1 3 2.3451 -1.4813 33 1 4 -1.6728 -0.5885 33 1 5 9.2384 -0.2548 33 1 6 5.6155 -1.0489 33 1 7 -1.7255 -0.0836 33 1 8 -2.6314 1.6280 33 1 9 2.2088 -0.6204 33 1 10 -1.3091 0.6950 33 1 11 0.9926 -0.2929 33 1 12 0.7488 -0.5663 33 1 13 -4.1187 0.9310 33 1 14 -2.6482 1.7709 33 1 15 1.9577 0.3574 33 3 0 4.1372 -0.2782 33 3 1 8.1725 -1.4207 33 3 2 -0.5771 1.0121 33 3 3 -10.2610 -0.9673 33 3 4 -13.1501 -1.2449 33 3 5 -4.7648 -1.6358 33 3 6 -1.7776 -0.8508 33 3 7 -9.7647 -1.2379 33 3 8 4.0470 0.9048 33 3 9 2.0103 -0.6005 33 3 10 8.2195 -0.2020 33 3 11 -1.3138 0.2797 33 3 12 -5.0256 -0.3333 33 3 13 2.2504 0.0731 33 3 14 1.3460 1.2346 33 3 15 -3.0327 -1.9174 33 5 0 -3.3552 0.3822 33 5 1 -8.2769 1.6942 33 5 2 6.7063 0.8771 33 5 3 4.6722 0.3627 33 5 4 -6.5994 1.2384 33 5 5 -5.2158 0.5057 33 5 6 -9.1388 0.7926 33 5 7 -3.0162 0.0028 33 5 8 1.4851 0.1548 33 5 9 5.2536 -0.4527 33 5 10 -3.4075 -0.2458 33 5 11 -0.0773 -1.0939 33 5 12 -1.9387 0.2159 33 5 13 0.8126 -2.2737 33 7 0 -14.9209 0.0290 33 7 1 0.5954 -0.0701 33 7 2 10.1043 0.0696 33 7 3 1.2850 -0.8798 33 7 4 11.4710 0.4637 33 7 5 -7.8629 0.2031 33 7 6 7.2393 -0.1347 33 7 7 0.4336 1.0276 33 7 8 -0.0312 0.3728 33 7 9 -2.0147 -0.6372 33 7 10 -12.4018 0.4478 33 7 11 0.2787 -0.4289 33 9 0 -6.3716 0.9450 33 9 1 2.6600 -0.1216 33 9 2 16.1504 1.0911 33 9 3 -0.2272 -0.1884 33 9 4 2.0384 0.8760 33 9 5 7.9737 -0.5716 33 9 6 4.2867 -0.0861 34 0 0 0.7208 -0.6937 34 0 2 0.1894 0.4942 34 0 4 1.3149 5.3229 34 0 6 2.3542 -2.2870 34 0 8 -5.9372 -6.6081 34 0 10 -5.6065 -4.3537 34 0 12 2.0546 -2.8840 34 0 14 -6.9258 -6.0632 34 2 0 -2.1446 0.1745 34 2 1 4.9800 1.4371 34 2 2 -3.4145 -0.4682 34 2 3 19.8943 0.6300 34 2 4 9.4088 0.1813 34 2 5 3.9046 -1.0843 34 2 6 -1.6547 -1.5029 34 2 7 -1.3480 -0.4949 34 2 8 -7.4586 -0.8729 34 2 9 -14.8753 -0.7161 34 2 10 0.7832 -0.7644 34 2 11 9.2093 -0.2034 34 2 12 -0.6279 -0.3190 34 2 13 -2.7149 -1.5684 34 2 14 2.7657 1.8148 34 4 0 1.0600 -1.4694 34 4 1 -8.8022 0.7012 34 4 2 -0.5602 -0.5256 34 4 3 -2.1471 1.5670 34 4 4 3.8663 0.2734 34 4 5 0.8549 0.5288 34 4 6 -4.5114 0.6944 34 4 7 2.8612 0.5137 34 4 8 5.0907 0.5736 34 4 9 -0.3411 0.8557 34 4 10 -1.3368 0.2026 34 4 11 1.7175 1.4186 34 4 12 3.6053 -1.6968 34 4 13 1.0801 0.4415 34 6 0 -1.7194 -0.9533 34 6 1 2.0646 0.0746 34 6 2 4.3948 -1.5135 34 6 3 -3.4435 -0.1699 34 6 4 2.1452 0.3205 34 6 5 -5.1938 0.5459 34 6 6 1.0900 0.0863 34 6 7 6.0162 0.9447 34 6 8 9.2164 0.3912 34 6 9 -4.0715 0.1527 34 6 10 1.1576 0.5724 34 8 0 2.7547 0.1263 34 8 1 -2.4526 0.6405 34 8 2 -3.8316 0.2810 34 8 3 2.9183 -0.4387 34 8 4 -13.0411 0.4210 34 8 5 7.7462 -0.5286 34 8 6 0.6415 1.2552 34 8 7 -2.8571 -1.1807 35 1 0 -0.4400 0.6111 35 1 1 -3.0715 -0.4650 35 1 2 -2.0529 1.4185 35 1 3 -10.3116 -1.3018 35 1 4 1.3753 1.0081 35 1 5 6.3978 -0.5813 35 1 6 8.9655 1.7910 35 1 7 -6.8367 0.9804 35 1 8 6.4024 2.7454 35 1 9 -3.0396 1.4296 35 1 10 1.6794 0.0461 35 1 11 3.0842 1.2600 35 1 12 -1.1991 0.0602 35 1 13 -1.7135 3.4823 35 3 0 1.3745 0.1836 35 3 1 8.0988 -0.4729 35 3 2 13.7029 0.5177 35 3 3 -0.2040 -0.1780 35 3 4 -9.6720 -0.7853 35 3 5 13.2454 0.0914 35 3 6 -9.5991 0.8023 35 3 7 -5.1402 0.0581 35 3 8 -1.5879 0.7648 35 3 9 -0.1973 0.0810 35 3 10 8.3328 -0.2797 35 3 11 -1.9521 -0.4045 35 3 12 -1.5132 0.9133 35 5 0 -3.6216 0.3028 35 5 1 -1.5486 -0.3997 35 5 2 6.6936 -0.0994 35 5 3 0.9339 -0.9117 35 5 4 3.8984 -0.5444 35 5 5 2.0713 0.1802 35 5 6 -2.7777 -0.5985 35 5 7 8.0200 0.1355 35 5 8 -0.4998 -0.7062 35 5 9 3.3897 2.0196 35 5 10 0.7728 -1.0656 35 7 0 2.4365 -0.1789 35 7 1 0.7111 0.0060 35 7 2 -6.3756 -0.0354 35 7 3 8.3649 -0.5395 35 7 4 0.5932 0.1449 35 7 5 -2.2982 0.9816 35 7 6 -1.1522 -0.7615 35 7 7 4.4860 0.3126 35 9 0 -8.9476 -0.9832 35 9 1 -4.5099 -0.4300 36 0 0 6.2118 -5.3748 36 0 2 -5.0533 -0.8983 36 0 4 -2.7395 2.1700 36 0 6 2.1160 0.9355 36 0 8 6.0025 1.3650 36 0 10 -3.7832 4.0688 36 2 0 4.3513 -0.1809 36 2 1 -8.4927 2.0898 36 2 2 -4.0043 -0.8020 36 2 3 -1.0288 0.1233 36 2 4 -0.4393 -1.0916 36 2 5 -5.9957 -0.2003 36 2 6 12.4176 -0.8312 36 2 7 5.4783 -0.9777 36 2 8 -5.6068 -0.4843 36 2 9 -10.5232 -1.1123 36 2 10 -3.5333 1.3200 36 2 11 4.5745 0.2699 36 4 0 4.4788 -0.1304 36 4 1 7.6706 0.3075 36 4 2 -6.6804 -0.1582 36 4 3 -10.6098 0.3179 36 4 4 -0.2515 0.2147 36 4 5 -1.6872 -0.5952 36 4 6 -4.3525 0.2278 36 4 7 -2.3725 -0.2576 36 4 8 -0.9712 -0.1973 36 4 9 -1.1974 0.2093 36 6 0 -3.8139 -0.5632 36 6 1 1.4204 -0.3924 36 6 2 1.6704 0.5496 36 6 3 1.9860 -0.7484 36 6 4 2.0561 0.4726 36 6 5 -9.4220 -0.5779 36 6 6 -4.2399 0.4331 36 6 7 0.0279 -0.2893 36 8 0 4.7399 0.0469 36 8 1 3.4077 -0.5572 37 1 0 -6.1072 0.7743 37 1 1 0.3809 0.4706 37 1 2 -5.1838 0.8639 37 1 3 -5.9978 0.0936 37 1 4 -0.1252 -1.1034 37 1 5 5.7558 1.2403 37 1 6 -10.9543 0.6838 37 1 7 9.3288 0.7660 37 1 8 -1.2804 -1.0470 37 1 9 -1.8259 -0.6184 37 3 0 -9.3720 0.6384 37 3 1 -3.0579 0.4608 37 3 2 6.1381 -0.1533 37 3 3 -1.5111 0.2830 37 3 4 6.4172 -0.5313 37 3 5 9.5818 0.5168 37 3 6 -2.3741 0.5696 37 3 7 -6.5652 -0.0696 37 3 8 -7.3907 -0.0772 37 5 0 -1.2921 -0.8837 37 5 1 1.3198 -0.7076 37 5 2 2.0662 -0.9095 37 5 3 5.7269 0.9857 37 5 4 2.2248 -0.2092 37 5 5 -8.7612 -0.4666 37 5 6 0.2813 0.2681 37 7 0 0.1732 0.1477 37 7 1 -7.0057 0.0195 38 0 0 9.4706 -2.3434 38 0 2 -0.4292 -0.1587 38 0 4 6.7180 0.1863 38 0 6 -2.6857 -0.8981 38 2 0 -3.6328 -0.5817 38 2 1 7.4152 0.1740 38 2 2 -2.2702 0.0446 38 2 3 11.7997 -0.8800 38 2 4 -7.4825 0.0115 38 2 5 1.7000 -0.8122 38 2 6 12.7458 1.0973 38 2 7 3.9596 -0.4178 38 4 0 4.7504 1.1318 38 4 1 1.9106 0.1808 38 4 2 -0.2113 0.5806 38 4 3 -6.7416 -0.2561 38 4 4 3.3917 -0.6043 38 4 5 5.3968 -0.4296 38 6 0 5.1512 -0.3137 38 6 1 -3.6816 0.2025 39 1 0 0.5416 0.7541 39 1 1 4.8944 1.1734 39 1 2 -3.1347 -0.4628 39 1 3 -0.2552 -0.1989 39 1 4 9.8492 -1.4446 39 1 5 -9.4414 0.5077 39 3 0 10.0781 -0.1620 39 3 1 -5.1863 0.2518 39 3 2 -3.0248 -0.8460 39 3 3 -4.8685 0.3435 39 5 0 -2.2214 -0.1733 40 0 0 -2.2402 0.6389 40 0 2 -8.5668 1.6107 40 2 0 0.6260 1.0739 40 2 1 -6.2205 -0.3659 0 0 0 0.0 0.0 ; _shelx_fab_checksum 64326 _olex2_date_sample_data_collection 2022-08-10 _olex2_date_sample_submission 2022-08-10 _olex2_submission_original_sample_id 4_1_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 4.066 _oxdiff_exptl_absorpt_empirical_full_min 0.496 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 I403 I 0.6110(3) 1.2380(3) 0.0606(4) 0.165(3) Uani 0.315(13) 1 d D . P A 2 I404 I 0.5199(4) 1.1593(5) 0.1465(3) 0.230(5) Uani 0.315(13) 1 d D . P A 2 I301 I 0.88313(13) 1.23931(16) 0.42315(18) 0.1644(19) Uani 0.5463 1 d D . P B 1 I306 I 0.62783(6) 0.34752(8) 0.19090(6) 0.1221(7) Uani 0.560(6) 1 d D . P C 1 I305 I 0.73097(7) 0.27269(9) 0.29874(8) 0.1252(7) Uani 0.560(6) 1 d D . P C 1 Zn42 Zn 0.5751(4) 1.1253(6) 0.1027(5) 0.129(5) Uani 0.315(13) 1 d D . P A 2 I302 I 0.84070(10) 1.07473(16) 0.53489(13) 0.1721(13) Uani 0.5463 1 d D . P B 1 Zn31 Zn 0.8665(2) 1.0940(3) 0.4592(2) 0.122(2) Uani 0.5463 1 d D . P B 1 Zn33 Zn 0.67030(9) 0.36519(17) 0.26991(12) 0.0923(9) Uani 0.560(6) 1 d D . P C 1 N312 N 0.55910(17) -0.0265(3) 0.5501(2) 0.0768(16) Uani 1 1 d . . . . . N309 N 0.5315(2) 0.3555(3) 0.4202(3) 0.0915(19) Uani 1 1 d . . . . . N308 N 0.56426(18) 0.2206(3) 0.4396(2) 0.0871(18) Uani 1 1 d . . . . . N302 N 0.73190(16) 0.8115(3) 0.3190(2) 0.0877(18) Uani 1 1 d . . . . . N310 N 0.51212(16) 0.2644(3) 0.4792(2) 0.0877(18) Uani 1 1 d . . . . . N304 N 0.68188(15) 0.8216(3) 0.2523(2) 0.0877(18) Uani 1 1 d . . . . . N305 N 0.62015(16) 1.0530(3) 0.1413(2) 0.0889(18) Uani 1 1 d D . . . . N303 N 0.71819(15) 0.9493(3) 0.2795(2) 0.094(2) Uani 1 1 d . . . . . N311 N 0.4127(2) 0.5120(4) 0.4648(4) 0.116(3) Uani 1 1 d . . . . . N306 N 0.6860(3) 0.4983(3) 0.2811(3) 0.125(3) Uani 1 1 d D . . . . C335 C 0.5227(2) 0.1052(4) 0.5309(3) 0.082(2) Uani 1 1 d . . . . . H335 H 0.501997 0.144036 0.536208 0.098 Uiso 1 1 calc R U . . . C334 C 0.5451(2) 0.1239(4) 0.4974(3) 0.081(2) Uani 1 1 d . . . . . C326 C 0.5400(2) 0.2091(4) 0.4705(3) 0.079(2) Uani 1 1 d . . . . . C325 C 0.5091(2) 0.3381(4) 0.4510(3) 0.089(2) Uani 1 1 d . . . . . N301 N 0.82311(18) 1.0286(3) 0.4142(3) 0.118(3) Uani 1 1 d D . . . . C327 C 0.4761(2) 0.4004(4) 0.4571(4) 0.096(3) Uani 1 1 d . . . . . C308 C 0.70444(19) 0.7759(3) 0.2861(3) 0.083(2) Uani 1 1 d . . . . . C324 C 0.5591(2) 0.2953(4) 0.4154(3) 0.087(2) Uani 1 1 d . . . . . N307 N 0.6373(3) 0.3456(4) 0.3222(3) 0.129(3) Uani 1 1 d D . . . . C307 C 0.69000(18) 0.9070(3) 0.2503(3) 0.082(2) Uani 1 1 d . . . . . C309 C 0.66770(19) 0.9584(3) 0.2117(3) 0.090(2) Uani 1 1 d . . . . . C336 C 0.53052(19) 0.0284(4) 0.5572(2) 0.0786(19) Uani 1 1 d . . . . . H336 H 0.515113 0.015149 0.580662 0.094 Uiso 1 1 calc R U . . . C306 C 0.73724(18) 0.8989(3) 0.3145(3) 0.089(2) Uani 1 1 d . . . . . C331 C 0.4611(3) 0.4060(5) 0.4962(4) 0.107(3) Uani 1 1 d . . . . . H331 H 0.471771 0.371385 0.522528 0.129 Uiso 1 1 calc R U . . . C316 C 0.6988(2) 0.6799(3) 0.2860(3) 0.089(2) Uani 1 1 d . . . . . C332 C 0.5796(2) -0.0101(4) 0.5164(3) 0.093(2) Uani 1 1 d . . . . . H332 H 0.599042 -0.051552 0.510390 0.111 Uiso 1 1 calc R U . . . C321 C 0.5846(3) 0.3133(4) 0.3833(3) 0.098(2) Uani 1 1 d . . . . . C311 C 0.6486(2) 1.0933(4) 0.1709(3) 0.114(3) Uani 1 1 d . . . . . H311 H 0.652565 1.155052 0.167669 0.136 Uiso 1 1 calc R U . . . C333 C 0.5737(2) 0.0653(4) 0.4899(3) 0.093(2) Uani 1 1 d . . . . . H333 H 0.589381 0.076523 0.466431 0.112 Uiso 1 1 calc R U . . . C330 C 0.4294(2) 0.4631(4) 0.4982(3) 0.116(3) Uani 1 1 d . . . . . H330 H 0.419376 0.465942 0.526794 0.139 Uiso 1 1 calc R U . . . C329 C 0.4286(3) 0.5070(7) 0.4259(6) 0.153(5) Uani 1 1 d . . . . . H329 H 0.416771 0.542204 0.400216 0.183 Uiso 1 1 calc R U . D 4 C314 C 0.7130(3) 0.5337(5) 0.3150(4) 0.122(3) Uani 1 1 d . . . . . H314 H 0.727941 0.495999 0.337486 0.146 Uiso 1 1 calc R U . . . C305 C 0.8177(2) 0.9437(4) 0.4161(3) 0.121(3) Uani 1 1 d . . . . . H305 H 0.833513 0.911032 0.440235 0.146 Uiso 1 1 calc R U . . . C303 C 0.7670(2) 0.9442(4) 0.3493(3) 0.102(3) Uani 1 1 d . . . . . C315 C 0.7195(3) 0.6254(4) 0.3176(4) 0.121(3) Uani 1 1 d . . . . . H315 H 0.738601 0.649142 0.341857 0.145 Uiso 1 1 calc R U . . . C310 C 0.6723(2) 1.0479(4) 0.2059(3) 0.113(3) Uani 1 1 d . . . . . H310 H 0.692219 1.078873 0.226465 0.136 Uiso 1 1 calc R U . . . C304 C 0.7900(2) 0.8986(4) 0.3844(3) 0.106(3) Uani 1 1 d . . . . . H304 H 0.787060 0.836333 0.387054 0.127 Uiso 1 1 calc R U . . . C320 C 0.5791(4) 0.3798(6) 0.3491(4) 0.132(4) Uani 1 1 d . . . . . H320 H 0.555916 0.415522 0.346118 0.158 Uiso 1 1 calc R U . . . C313 C 0.6407(3) 0.9183(4) 0.1787(3) 0.129(4) Uani 1 1 d . . . . . H313 H 0.637255 0.855895 0.179272 0.155 Uiso 1 1 calc R U . . . C319 C 0.6054(4) 0.3946(6) 0.3208(4) 0.132(4) Uani 1 1 d . . . . . H319 H 0.600934 0.441925 0.298996 0.158 Uiso 1 1 calc R U . . . C301 C 0.8014(3) 1.0736(4) 0.3789(4) 0.157(5) Uani 1 1 d . . . . . H301 H 0.806471 1.134977 0.375706 0.188 Uiso 1 1 calc R U . . . C322 C 0.6187(4) 0.2623(6) 0.3834(4) 0.130(4) Uani 1 1 d . . . . . H322 H 0.623841 0.214097 0.404541 0.156 Uiso 1 1 calc R U . . . C302 C 0.7723(2) 1.0344(4) 0.3476(3) 0.127(4) Uani 1 1 d . . . . . H302 H 0.755971 1.068984 0.324773 0.152 Uiso 1 1 calc R U . . . C318 C 0.6671(4) 0.5507(5) 0.2505(4) 0.168(5) Uani 1 1 d . . . . . H318 H 0.648772 0.525716 0.225743 0.201 Uiso 1 1 calc R U . . . C323 C 0.6436(4) 0.2797(5) 0.3550(5) 0.142(4) Uani 1 1 d . . . . . H323 H 0.667060 0.245227 0.357276 0.170 Uiso 1 1 calc R U . . . C312 C 0.6184(3) 0.9685(4) 0.1444(3) 0.132(4) Uani 1 1 d . . . . . H312 H 0.600365 0.938149 0.121282 0.158 Uiso 1 1 calc R U . . . C328 C 0.4608(3) 0.4551(6) 0.4195(4) 0.144(4) Uani 1 1 d . . . . . H328 H 0.471652 0.456528 0.391480 0.173 Uiso 1 1 calc R U . . . C317 C 0.6719(3) 0.6425(4) 0.2516(4) 0.155(5) Uani 1 1 d . . . . . H317 H 0.656631 0.678591 0.228633 0.186 Uiso 1 1 calc R U . . . I303 I 0.61901(8) 1.23638(10) 0.05328(6) 0.0905(7) Uani 0.685(13) 1 d D . P A 1 Zn32 Zn 0.58058(11) 1.12842(17) 0.09533(15) 0.0675(8) Uani 0.685(13) 1 d D . P A 1 I304 I 0.52665(5) 1.16175(8) 0.14331(6) 0.0929(9) Uani 0.685(13) 1 d D . P A 1 I401 I 0.87118(17) 1.2370(3) 0.4445(3) 0.187(3) Uani 0.4141 1 d D . P B 2 Zn41 Zn 0.8580(3) 1.0822(6) 0.4731(3) 0.126(3) Uani 0.4141 1 d D . P B 2 I402 I 0.83606(12) 1.0298(2) 0.54844(15) 0.1528(13) Uani 0.4141 1 d D . P B 2 I501 I 0.9049(4) 1.2345(8) 0.3953(5) 0.080 Uiso 0.0396 1 d D U P B 3 Zn51 Zn 0.8804(11) 1.104(2) 0.4363(10) 0.080 Uiso 0.0396 1 d D U P B 3 I502 I 0.8508(4) 1.1233(9) 0.5111(5) 0.080 Uiso 0.0396 1 d D U P B 3 I405 I 0.7526(2) 0.2879(2) 0.3266(4) 0.234(4) Uani 0.440(6) 1 d D . P C 2 Zn43 Zn 0.6892(3) 0.3599(3) 0.2872(3) 0.156(3) Uani 0.440(6) 1 d D . P C 2 I406 I 0.6572(4) 0.3207(4) 0.2055(2) 0.278(5) Uani 0.440(6) 1 d D . P C 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 I403 0.115(3) 0.0672(18) 0.286(8) 0.026(2) -0.043(3) 0.0210(17) I404 0.227(7) 0.253(9) 0.178(6) 0.001(4) -0.058(4) 0.108(6) I301 0.1279(18) 0.0425(6) 0.274(5) -0.0146(12) -0.110(2) 0.0005(8) I306 0.1839(15) 0.0564(6) 0.1099(9) -0.0133(5) -0.0232(9) -0.0163(7) I305 0.1261(12) 0.0568(5) 0.1889(16) 0.0388(6) 0.0151(10) 0.0180(6) Zn42 0.126(7) 0.094(5) 0.137(8) -0.007(4) -0.071(5) 0.017(4) I302 0.1400(18) 0.1473(19) 0.196(3) -0.0597(18) -0.0695(17) 0.0300(17) Zn31 0.085(4) 0.0546(14) 0.190(5) -0.039(3) -0.083(3) 0.0193(17) Zn33 0.1193(17) 0.0357(8) 0.1112(19) 0.0042(9) -0.0127(13) -0.0059(8) N312 0.068(3) 0.060(3) 0.089(4) -0.001(3) -0.026(3) 0.004(2) N309 0.093(4) 0.061(3) 0.103(5) 0.009(3) -0.035(4) -0.013(3) N308 0.078(4) 0.067(3) 0.102(5) 0.006(3) -0.028(3) -0.008(3) N302 0.086(3) 0.048(2) 0.110(4) -0.005(2) -0.040(3) 0.004(2) N310 0.085(3) 0.059(3) 0.099(4) -0.003(3) -0.043(3) 0.007(3) N304 0.082(3) 0.044(2) 0.117(4) -0.007(2) -0.043(3) 0.005(2) N305 0.086(3) 0.045(2) 0.117(4) -0.006(2) -0.038(3) 0.007(2) N303 0.083(3) 0.043(2) 0.131(5) -0.005(2) -0.054(3) 0.007(2) N311 0.087(5) 0.071(3) 0.160(7) -0.014(4) -0.067(5) 0.018(3) N306 0.187(7) 0.040(3) 0.142(6) 0.001(3) 0.007(6) -0.013(4) C335 0.073(4) 0.054(3) 0.101(5) -0.004(3) -0.037(4) 0.007(3) C334 0.070(4) 0.062(3) 0.095(5) 0.004(3) -0.031(4) -0.005(3) C326 0.071(4) 0.054(3) 0.097(5) -0.001(3) -0.034(4) 0.003(3) C325 0.081(5) 0.055(3) 0.107(6) 0.002(3) -0.049(4) -0.001(3) N301 0.093(4) 0.064(3) 0.166(6) -0.031(3) -0.070(4) 0.016(3) C327 0.090(5) 0.047(3) 0.128(7) 0.005(4) -0.046(5) 0.000(3) C308 0.076(4) 0.045(3) 0.116(5) -0.001(3) -0.023(4) 0.002(3) C324 0.089(5) 0.060(3) 0.095(5) 0.003(3) -0.033(4) 0.000(3) N307 0.191(8) 0.057(3) 0.136(7) -0.006(4) 0.021(6) -0.025(4) C307 0.078(4) 0.042(3) 0.111(5) -0.004(3) -0.029(4) 0.001(2) C309 0.079(4) 0.039(2) 0.132(6) -0.010(3) -0.045(4) 0.008(2) C336 0.071(4) 0.064(3) 0.089(5) 0.001(3) -0.021(3) -0.008(3) C306 0.073(4) 0.038(2) 0.134(6) -0.007(3) -0.050(4) 0.008(2) C331 0.102(6) 0.069(4) 0.130(8) 0.002(4) -0.047(5) 0.016(4) C316 0.102(5) 0.040(3) 0.113(5) 0.003(3) -0.017(4) 0.001(3) C332 0.086(5) 0.064(4) 0.121(7) 0.007(4) -0.006(5) 0.023(3) C321 0.111(6) 0.060(4) 0.108(6) 0.000(4) -0.023(5) -0.013(4) C311 0.114(5) 0.046(3) 0.150(7) 0.004(3) -0.069(5) -0.006(3) C333 0.096(5) 0.065(4) 0.113(6) 0.011(3) -0.001(4) 0.015(3) C330 0.103(5) 0.064(4) 0.153(8) -0.026(4) -0.059(5) 0.019(4) C329 0.128(9) 0.103(6) 0.198(13) 0.040(8) -0.062(9) 0.044(6) C314 0.127(7) 0.053(4) 0.172(9) 0.012(5) -0.013(6) 0.012(4) C305 0.116(6) 0.062(4) 0.155(8) -0.014(4) -0.068(5) 0.031(4) C303 0.090(4) 0.047(3) 0.145(7) -0.010(3) -0.052(4) 0.006(3) C315 0.117(6) 0.049(3) 0.174(9) 0.002(4) -0.042(6) 0.001(3) C310 0.117(6) 0.061(3) 0.134(7) 0.004(4) -0.060(5) -0.011(4) C304 0.109(5) 0.052(3) 0.129(6) -0.014(3) -0.061(5) 0.018(3) C320 0.145(8) 0.090(6) 0.148(9) 0.040(6) -0.013(7) -0.001(5) C313 0.143(7) 0.048(3) 0.160(8) -0.004(4) -0.082(6) -0.009(4) C319 0.167(10) 0.084(6) 0.142(9) 0.033(6) 0.016(8) -0.006(6) C301 0.117(6) 0.059(4) 0.246(12) -0.024(5) -0.114(7) 0.015(4) C322 0.167(10) 0.078(5) 0.152(10) 0.031(5) 0.044(8) 0.007(6) C302 0.109(5) 0.052(3) 0.182(9) -0.009(4) -0.086(6) 0.005(3) C318 0.273(14) 0.057(4) 0.146(9) -0.001(5) -0.044(9) -0.040(6) C323 0.188(11) 0.067(5) 0.174(11) 0.022(6) 0.041(9) 0.021(6) C312 0.147(7) 0.047(3) 0.162(8) 0.008(4) -0.091(6) -0.009(4) C328 0.117(7) 0.116(6) 0.180(10) 0.057(7) -0.030(6) 0.032(5) C317 0.221(11) 0.047(3) 0.157(8) 0.011(4) -0.089(8) -0.033(5) I303 0.1074(10) 0.0458(5) 0.1102(14) -0.0007(5) -0.0062(7) -0.0184(6) Zn32 0.0702(13) 0.0371(10) 0.0834(14) -0.0009(7) -0.0214(10) 0.0022(7) I304 0.0908(11) 0.0886(10) 0.0889(10) 0.0040(5) -0.0159(6) 0.0240(6) I401 0.155(4) 0.0826(14) 0.265(6) -0.028(2) -0.134(4) 0.0037(16) Zn41 0.090(4) 0.100(4) 0.165(5) -0.035(3) -0.049(3) 0.017(2) I402 0.1117(14) 0.161(3) 0.168(3) -0.072(2) -0.0289(15) 0.017(2) I405 0.240(5) 0.0805(14) 0.419(9) 0.096(3) 0.163(6) 0.064(2) Zn43 0.277(8) 0.0455(14) 0.158(5) -0.005(2) 0.071(5) -0.020(3) I406 0.537(13) 0.142(3) 0.184(4) -0.088(3) 0.147(6) -0.185(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 0 0 -1 0.0248 0 0 1 0.0057 -1 -1 1 0.0457 1 1 -1 0.0595 2 0 1 0.0217 -2 0 -1 0.0355 1 0 0 0.0332 -1 0 0 0.0392 -2 2 -1 0.0713 2 -1 -1 0.0536 1 0 -2 0.0295 0 -1 -2 0.0453 0 1 2 0.0480 0 -2 1 0.0467 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 I404 Zn42 I403 125.2(5) . . ? N312 Zn42 I403 102.1(5) 6_565 . ? N312 Zn42 I404 112.5(5) 6_565 . ? N305 Zn42 I403 104.0(5) . . ? N305 Zn42 I404 112.9(6) . . ? N305 Zn42 N312 95.7(5) . 6_565 ? I302 Zn31 I301 126.6(3) . . ? N311 Zn31 I301 110.0(5) 3 . ? N311 Zn31 I302 104.2(4) 3 . ? N311 Zn31 N301 103.3(3) 3 . ? N301 Zn31 I301 109.8(3) . . ? N301 Zn31 I302 100.5(4) . . ? I306 Zn33 I305 124.12(15) . . ? N306 Zn33 I306 109.7(3) . . ? N306 Zn33 I305 107.7(3) . . ? N307 Zn33 I306 110.8(3) . . ? N307 Zn33 I305 101.2(3) . . ? N307 Zn33 N306 100.4(3) . . ? C336 N312 Zn42 115.6(7) . 6_566 ? C336 N312 Zn32 123.8(6) . 6_566 ? C332 N312 Zn42 123.9(6) . 6_566 ? C332 N312 C336 119.7(6) . . ? C332 N312 Zn32 115.8(5) . 6_566 ? Zn32 N312 Zn42 8.3(4) 6_566 6_566 ? C325 N309 C324 116.2(6) . . ? C324 N308 C326 115.3(7) . . ? C308 N302 C306 114.6(5) . . ? C326 N310 C325 112.5(8) . . ? C307 N304 C308 115.8(5) . . ? C311 N305 Zn42 120.6(5) . . ? C311 N305 Zn32 119.5(4) . . ? C312 N305 Zn42 121.7(5) . . ? C312 N305 C311 116.5(5) . . ? C312 N305 Zn32 123.9(4) . . ? C307 N303 C306 114.6(5) . . ? Zn31 N311 Zn41 14.4(4) 3_445 3_445 ? C330 N311 Zn31 131.9(10) . 3_445 ? C330 N311 C329 114.9(8) . . ? C330 N311 Zn41 118.4(9) . 3_445 ? C330 N311 Zn51 156.6(12) . 3_445 ? C329 N311 Zn31 113.2(7) . 3_445 ? C329 N311 Zn41 126.3(7) . 3_445 ? C329 N311 Zn51 87.7(9) . 3_445 ? C314 N306 Zn33 128.6(6) . . ? C314 N306 Zn43 108.3(6) . . ? C318 N306 Zn33 113.4(6) . . ? C318 N306 C314 118.0(6) . . ? C318 N306 Zn43 133.3(7) . . ? C334 C335 H335 120.5 . . ? C334 C335 C336 119.0(7) . . ? C336 C335 H335 120.5 . . ? C335 C334 C326 121.3(7) . . ? C333 C334 C335 118.8(6) . . ? C333 C334 C326 119.9(8) . . ? N308 C326 C334 115.7(6) . . ? N310 C326 N308 126.5(6) . . ? N310 C326 C334 117.8(8) . . ? N309 C325 N310 125.5(7) . . ? N309 C325 C327 119.6(7) . . ? N310 C325 C327 114.9(9) . . ? C305 N301 Zn31 122.6(5) . . ? C305 N301 C301 117.9(5) . . ? C305 N301 Zn41 114.5(6) . . ? C305 N301 Zn51 127.3(11) . . ? C301 N301 Zn31 119.3(5) . . ? C301 N301 Zn41 126.8(5) . . ? C301 N301 Zn51 107.7(10) . . ? C331 C327 C325 123.2(7) . . ? C331 C327 C328 118.8(9) . . ? C328 C327 C325 118.0(10) . . ? N302 C308 C316 118.5(5) . . ? N304 C308 N302 124.8(5) . . ? N304 C308 C316 116.8(5) . . ? N309 C324 C321 117.6(7) . . ? N308 C324 N309 124.1(9) . . ? N308 C324 C321 118.3(7) . . ? C319 N307 Zn33 116.7(8) . . ? C319 N307 C323 117.6(10) . . ? C319 N307 Zn43 131.3(7) . . ? C323 N307 Zn33 125.3(9) . . ? C323 N307 Zn43 110.5(9) . . ? N304 C307 N303 125.0(5) . . ? N304 C307 C309 117.5(5) . . ? N303 C307 C309 117.4(5) . . ? C310 C309 C307 123.9(5) . . ? C313 C309 C307 120.6(5) . . ? C313 C309 C310 115.5(6) . . ? N312 C336 C335 121.1(8) . . ? N312 C336 H336 119.4 . . ? C335 C336 H336 119.4 . . ? N302 C306 N303 125.0(5) . . ? N302 C306 C303 118.5(5) . . ? N303 C306 C303 116.5(5) . . ? C327 C331 H331 120.3 . . ? C327 C331 C330 119.5(8) . . ? C330 C331 H331 120.3 . . ? C315 C316 C308 123.5(6) . . ? C315 C316 C317 117.4(6) . . ? C317 C316 C308 119.0(6) . . ? N312 C332 H332 119.1 . . ? N312 C332 C333 121.8(7) . . ? C333 C332 H332 119.1 . . ? C320 C321 C324 125.7(9) . . ? C322 C321 C324 119.9(8) . . ? C322 C321 C320 114.4(10) . . ? N305 C311 H311 119.0 . . ? N305 C311 C310 121.9(6) . . ? C310 C311 H311 119.0 . . ? C334 C333 C332 119.5(8) . . ? C334 C333 H333 120.2 . . ? C332 C333 H333 120.2 . . ? N311 C330 C331 125.2(11) . . ? N311 C330 H330 117.4 . . ? C331 C330 H330 117.4 . . ? N311 C329 H329 117.0 . . ? N311 C329 C328 125.9(9) . . ? N311 C329 Zn51 56.1(8) . 3_445 ? C328 C329 H329 117.0 . . ? C328 C329 Zn51 174.1(12) . 3_445 ? N306 C314 H314 119.5 . . ? N306 C314 C315 121.0(8) . . ? C315 C314 H314 119.5 . . ? N301 C305 H305 118.5 . . ? N301 C305 C304 122.9(6) . . ? C304 C305 H305 118.5 . . ? C304 C303 C306 121.5(5) . . ? C304 C303 C302 117.6(6) . . ? C302 C303 C306 120.8(6) . . ? C316 C315 C314 120.6(8) . . ? C316 C315 H315 119.7 . . ? C314 C315 H315 119.7 . . ? C309 C310 C311 121.0(6) . . ? C309 C310 H310 119.5 . . ? C311 C310 H310 119.5 . . ? C305 C304 H304 120.2 . . ? C303 C304 C305 119.5(6) . . ? C303 C304 H304 120.2 . . ? C321 C320 H320 119.0 . . ? C319 C320 C321 122.1(10) . . ? C319 C320 H320 119.0 . . ? C309 C313 H313 120.1 . . ? C309 C313 C312 119.7(6) . . ? C312 C313 H313 120.1 . . ? N307 C319 C320 121.8(9) . . ? N307 C319 H319 119.1 . . ? C320 C319 H319 119.1 . . ? N301 C301 H301 118.8 . . ? N301 C301 C302 122.4(7) . . ? C302 C301 H301 118.8 . . ? C321 C322 H322 119.5 . . ? C323 C322 C321 121.1(9) . . ? C323 C322 H322 119.5 . . ? C303 C302 H302 120.3 . . ? C301 C302 C303 119.4(6) . . ? C301 C302 H302 120.3 . . ? N306 C318 H318 118.3 . . ? N306 C318 C317 123.5(9) . . ? C317 C318 H318 118.3 . . ? N307 C323 H323 118.5 . . ? C322 C323 N307 123.0(11) . . ? C322 C323 H323 118.5 . . ? N305 C312 C313 124.8(6) . . ? N305 C312 H312 117.6 . . ? C313 C312 H312 117.6 . . ? C327 C328 H328 122.2 . . ? C329 C328 C327 115.6(12) . . ? C329 C328 H328 122.2 . . ? C316 C317 C318 119.5(8) . . ? C316 C317 H317 120.2 . . ? C318 C317 H317 120.2 . . ? N312 Zn32 I303 109.1(3) 6_565 . ? N312 Zn32 I304 106.5(3) 6_565 . ? N305 Zn32 N312 97.2(2) . 6_565 ? N305 Zn32 I303 109.3(2) . . ? N305 Zn32 I304 102.0(3) . . ? I303 Zn32 I304 128.27(13) . . ? N311 Zn41 I401 102.1(5) 3 . ? N311 Zn41 I402 108.7(5) 3 . ? N301 Zn41 N311 95.9(5) . 3 ? N301 Zn41 I401 101.4(4) . . ? N301 Zn41 I402 112.0(5) . . ? I401 Zn41 I402 131.0(5) . . ? N311 Zn51 N301 100.0(15) 3 . ? N311 Zn51 C329 36.2(8) 3 3 ? N311 Zn51 I501 124.7(16) 3 . ? N311 Zn51 I502 89.8(10) 3 . ? N301 Zn51 I501 126.7(16) . . ? N301 Zn51 I502 81.7(8) . . ? C329 Zn51 N301 104.7(16) 3 . ? C329 Zn51 I501 97.8(10) 3 . ? C329 Zn51 I502 126.0(14) 3 . ? I501 Zn51 I502 121.3(16) . . ? N306 Zn43 N307 95.8(4) . . ? N306 Zn43 I405 119.8(4) . . ? N306 Zn43 I406 98.4(3) . . ? N307 Zn43 I405 116.4(4) . . ? N307 Zn43 I406 99.0(3) . . ? I406 Zn43 I405 122.3(3) . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag I403 Zn42 2.530(10) . ? I404 Zn42 2.498(12) . ? I301 Zn31 2.538(6) . ? I306 Zn33 2.521(3) . ? I305 Zn33 2.524(3) . ? Zn42 N312 2.143(13) 6_565 ? Zn42 N305 2.061(10) . ? I302 Zn31 2.519(8) . ? Zn31 N311 1.992(9) 3 ? Zn31 N301 2.059(7) . ? Zn33 N306 2.093(6) . ? Zn33 N307 2.057(10) . ? N312 C336 1.323(9) . ? N312 C332 1.318(10) . ? N312 Zn32 2.079(6) 6_566 ? N309 C325 1.299(10) . ? N309 C324 1.334(10) . ? N308 C326 1.331(9) . ? N308 C324 1.325(9) . ? N302 C308 1.337(8) . ? N302 C306 1.343(7) . ? N310 C326 1.324(9) . ? N310 C325 1.377(9) . ? N304 C308 1.336(8) . ? N304 C307 1.322(7) . ? N305 C311 1.332(8) . ? N305 C312 1.283(8) . ? N305 Zn32 2.077(6) . ? N303 C307 1.337(7) . ? N303 C306 1.348(8) . ? N311 C330 1.278(11) . ? N311 C329 1.336(15) . ? N311 Zn41 2.195(15) 3_445 ? N311 Zn51 1.88(4) 3_445 ? N306 C314 1.343(12) . ? N306 C318 1.283(13) . ? N306 Zn43 2.099(7) . ? C335 H335 0.9500 . ? C335 C334 1.368(10) . ? C335 C336 1.390(9) . ? C334 C326 1.500(9) . ? C334 C333 1.361(10) . ? C325 C327 1.498(11) . ? N301 C305 1.298(9) . ? N301 C301 1.346(10) . ? N301 Zn41 2.082(10) . ? N301 Zn51 2.26(4) . ? C327 C331 1.327(12) . ? C327 C328 1.402(12) . ? C308 C316 1.462(8) . ? C324 C321 1.408(12) . ? N307 C319 1.312(13) . ? N307 C323 1.373(13) . ? N307 Zn43 2.196(12) . ? C307 C309 1.470(9) . ? C309 C310 1.374(9) . ? C309 C313 1.358(9) . ? C336 H336 0.9500 . ? C306 C303 1.479(8) . ? C331 H331 0.9500 . ? C331 C330 1.392(11) . ? C316 C315 1.343(10) . ? C316 C317 1.363(10) . ? C332 H332 0.9500 . ? C332 C333 1.372(10) . ? C321 C320 1.403(12) . ? C321 C322 1.393(13) . ? C311 H311 0.9500 . ? C311 C310 1.376(9) . ? C333 H333 0.9500 . ? C330 H330 0.9500 . ? C329 H329 0.9500 . ? C329 C328 1.387(16) . ? C329 Zn51 2.26(4) 3_445 ? C314 H314 0.9500 . ? C314 C315 1.403(10) . ? C305 H305 0.9500 . ? C305 C304 1.385(9) . ? C303 C304 1.367(9) . ? C303 C302 1.375(9) . ? C315 H315 0.9500 . ? C310 H310 0.9500 . ? C304 H304 0.9500 . ? C320 H320 0.9500 . ? C320 C319 1.336(14) . ? C313 H313 0.9500 . ? C313 C312 1.379(10) . ? C319 H319 0.9500 . ? C301 H301 0.9500 . ? C301 C302 1.367(9) . ? C322 H322 0.9500 . ? C322 C323 1.307(14) . ? C302 H302 0.9500 . ? C318 H318 0.9500 . ? C318 C317 1.396(10) . ? C323 H323 0.9500 . ? C312 H312 0.9500 . ? C328 H328 0.9500 . ? C317 H317 0.9500 . ? I303 Zn32 2.532(4) . ? Zn32 I304 2.539(4) . ? I401 Zn41 2.546(9) . ? Zn41 I402 2.558(10) . ? I501 Zn51 2.52(2) . ? Zn51 I502 2.56(2) . ? I405 Zn43 2.522(7) . ? Zn43 I406 2.516(7) . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Zn42 N312 C336 C335 167.4(5) 6_566 . . . ? Zn42 N312 C332 C333 -165.4(6) 6_566 . . . ? Zn42 N305 C311 C310 161.7(9) . . . . ? Zn42 N305 C312 C313 -160.7(11) . . . . ? Zn31 N311 C330 C331 177.4(6) 3_445 . . . ? Zn31 N311 C329 C328 -179.6(9) 3_445 . . . ? Zn31 N301 C305 C304 -176.5(8) . . . . ? Zn31 N301 C301 C302 179.6(10) . . . . ? Zn33 N306 C314 C315 -179.2(8) . . . . ? Zn33 N306 C318 C317 178.3(12) . . . . ? Zn33 N307 C319 C320 171.2(9) . . . . ? Zn33 N307 C323 C322 -170.2(9) . . . . ? N312 C332 C333 C334 -1.9(11) . . . . ? N309 C325 C327 C331 -156.2(7) . . . . ? N309 C325 C327 C328 23.7(9) . . . . ? N309 C324 C321 C320 -13.3(11) . . . . ? N309 C324 C321 C322 167.2(7) . . . . ? N308 C324 C321 C320 167.6(7) . . . . ? N308 C324 C321 C322 -11.9(10) . . . . ? N302 C308 C316 C315 0.8(14) . . . . ? N302 C308 C316 C317 -177.6(10) . . . . ? N302 C306 C303 C304 2.7(14) . . . . ? N302 C306 C303 C302 -176.9(9) . . . . ? N310 C325 C327 C331 25.1(9) . . . . ? N310 C325 C327 C328 -155.0(7) . . . . ? N304 C308 C316 C315 179.6(9) . . . . ? N304 C308 C316 C317 1.2(13) . . . . ? N304 C307 C309 C310 178.4(9) . . . . ? N304 C307 C309 C313 -2.0(13) . . . . ? N305 C311 C310 C309 0.3(16) . . . . ? N303 C307 C309 C310 -4.6(13) . . . . ? N303 C307 C309 C313 175.0(9) . . . . ? N303 C306 C303 C304 -175.5(9) . . . . ? N303 C306 C303 C302 4.9(13) . . . . ? N311 C329 C328 C327 3.3(17) . . . . ? N306 C314 C315 C316 -0.3(17) . . . . ? N306 C318 C317 C316 2(2) . . . . ? C335 C334 C326 N308 178.5(5) . . . . ? C335 C334 C326 N310 -2.2(8) . . . . ? C335 C334 C333 C332 -0.9(10) . . . . ? C334 C335 C336 N312 -0.3(8) . . . . ? C326 N308 C324 N309 -1.3(9) . . . . ? C326 N308 C324 C321 177.8(6) . . . . ? C326 N310 C325 N309 -2.5(8) . . . . ? C326 N310 C325 C327 176.1(5) . . . . ? C326 C334 C333 C332 176.3(6) . . . . ? C325 N309 C324 N308 0.9(9) . . . . ? C325 N309 C324 C321 -178.2(6) . . . . ? C325 N310 C326 N308 2.0(8) . . . . ? C325 N310 C326 C334 -177.2(5) . . . . ? C325 C327 C331 C330 -177.4(6) . . . . ? C325 C327 C328 C329 175.8(8) . . . . ? N301 C305 C304 C303 0.0(16) . . . . ? N301 C301 C302 C303 -5.6(19) . . . . ? C327 C331 C330 N311 0.4(12) . . . . ? C308 N302 C306 N303 -2.0(12) . . . . ? C308 N302 C306 C303 180.0(8) . . . . ? C308 N304 C307 N303 -0.8(12) . . . . ? C308 N304 C307 C309 175.9(7) . . . . ? C308 C316 C315 C314 -179.0(9) . . . . ? C308 C316 C317 C318 178.3(11) . . . . ? C324 N309 C325 N310 1.2(9) . . . . ? C324 N309 C325 C327 -177.4(5) . . . . ? C324 N308 C326 N310 -0.3(9) . . . . ? C324 N308 C326 C334 178.9(5) . . . . ? C324 C321 C320 C319 177.8(9) . . . . ? C324 C321 C322 C323 -177.5(10) . . . . ? C307 N304 C308 N302 4.9(12) . . . . ? C307 N304 C308 C316 -173.8(7) . . . . ? C307 N303 C306 N302 5.5(12) . . . . ? C307 N303 C306 C303 -176.5(8) . . . . ? C307 C309 C310 C311 -175.4(9) . . . . ? C307 C309 C313 C312 176.1(9) . . . . ? C309 C313 C312 N305 -1.9(19) . . . . ? C336 N312 C332 C333 3.5(10) . . . . ? C336 C335 C334 C326 -175.3(5) . . . . ? C336 C335 C334 C333 2.0(9) . . . . ? C306 N302 C308 N304 -3.5(12) . . . . ? C306 N302 C308 C316 175.2(7) . . . . ? C306 N303 C307 N304 -4.0(12) . . . . ? C306 N303 C307 C309 179.3(7) . . . . ? C306 C303 C304 C305 179.6(9) . . . . ? C306 C303 C302 C301 -176.9(10) . . . . ? C331 C327 C328 C329 -4.3(13) . . . . ? C332 N312 C336 C335 -2.4(9) . . . . ? C321 C320 C319 N307 2.4(17) . . . . ? C321 C322 C323 N307 -3.0(18) . . . . ? C311 N305 C312 C313 7.1(17) . . . . ? C333 C334 C326 N308 1.3(8) . . . . ? C333 C334 C326 N310 -179.4(6) . . . . ? C330 N311 C329 C328 -0.4(17) . . . . ? C330 N311 C329 Zn51 -173.7(14) . . . 3_445 ? C329 N311 C330 C331 -1.6(12) . . . . ? C314 N306 C318 C317 -3(2) . . . . ? C305 N301 C301 C302 4.8(18) . . . . ? C315 C316 C317 C318 -0.2(18) . . . . ? C310 C309 C313 C312 -4.3(16) . . . . ? C304 C303 C302 C301 3.4(16) . . . . ? C320 C321 C322 C323 3.0(15) . . . . ? C313 C309 C310 C311 4.9(15) . . . . ? C319 N307 C323 C322 2.4(17) . . . . ? C301 N301 C305 C304 -2.0(16) . . . . ? C322 C321 C320 C319 -2.7(14) . . . . ? C302 C303 C304 C305 -0.8(15) . . . . ? C318 N306 C314 C315 1.8(17) . . . . ? C323 N307 C319 C320 -2.1(16) . . . . ? C312 N305 C311 C310 -6.3(15) . . . . ? C328 C327 C331 C330 2.7(11) . . . . ? C317 C316 C315 C314 -0.5(16) . . . . ? Zn32 N312 C336 C335 167.3(4) 6_566 . . . ? Zn32 N312 C332 C333 -167.0(6) 6_566 . . . ? Zn32 N305 C311 C310 171.6(8) . . . . ? Zn32 N305 C312 C313 -170.6(9) . . . . ? Zn41 N311 C330 C331 171.5(6) 3_445 . . . ? Zn41 N311 C329 C328 -172.8(9) 3_445 . . . ? Zn41 N301 C305 C304 168.3(9) . . . . ? Zn41 N301 C301 C302 -164.1(10) . . . . ? Zn51 N311 C330 C331 -165(3) 3_445 . . . ? Zn51 N311 C329 C328 173.3(17) 3_445 . . . ? Zn51 N301 C305 C304 -148.6(11) . . . . ? Zn51 N301 C301 C302 157.5(14) . . . . ? Zn43 N306 C314 C315 175.6(9) . . . . ? Zn43 N306 C318 C317 -174.5(10) . . . . ? Zn43 N307 C319 C320 -172.1(8) . . . . ? Zn43 N307 C323 C322 174.4(10) . . . . ? 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 0.0520 0.0126 -0.0049 0.0000 0.0000 1.0000 -0.0520 -0.0126 0.0049 -1.0000 -1.0000 1.0000 -0.0353 -0.0064 0.1152 1.0000 1.0000 -1.0000 0.0353 0.0064 -0.1152 2.0000 0.0000 1.0000 -0.0893 0.0626 -0.0316 -2.0000 -0.0000 -1.0000 0.0893 -0.0626 0.0316 1.0000 0.0000 -0.0000 -0.0187 0.0376 -0.0182 -1.0000 -0.0000 0.0000 0.0187 -0.0376 0.0182 -2.0000 2.0000 -0.9999 0.0934 -0.1501 -0.1526 2.0000 -1.0000 -1.0001 0.0126 0.1315 0.0508 1.0000 0.0000 -2.0000 0.0853 0.0628 -0.0280 -0.0000 -1.0000 -2.0001 0.1020 0.0690 0.0823 0.0000 1.0000 2.0001 -0.1020 -0.0690 -0.0823 0.0000 -2.0000 0.9999 -0.0560 0.0749 0.1890 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 -0.078 -0.293 -0.828 3279.9 720.8 ? 2 -0.669 -0.207 0.081 3279.9 720.8 ?