#------------------------------------------------------------------------------ #$Date: 2024-06-13 05:30:55 +0300 (Thu, 13 Jun 2024) $ #$Revision: 292346 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/18/1571828.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_1571828 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 2024-01-29 _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 99.380(6) _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 34.0757(18) _cell_length_b 15.0947(6) _cell_length_c 29.186(2) _cell_measurement_reflns_used 6944 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 68.2680 _cell_measurement_theta_min 2.6720 _cell_volume 14811.5(14) _computing_cell_refinement 'CrysAlisPro 1.171.41.89a (Rigaku OD, 2020)' _computing_data_collection 'CrysAlisPro 1.171.41.89a (Rigaku OD, 2020)' _computing_data_reduction 'CrysAlisPro 1.171.41.89a (Rigaku OD, 2020)' _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_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 0.987 _diffrn_measured_fraction_theta_max 0.986 _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 -172.00-102.00 0.50 6.00 -- -103.00 -37.00 21.00 140 2 \w -63.00 -33.00 0.50 6.00 -- -103.00 61.00 -90.00 60 3 \w -61.00 -30.00 0.50 6.00 -- -103.00 61.00-120.00 62 4 \w -123.00 -91.00 0.50 6.00 -- -103.00 -15.00 -90.00 64 5 \w -71.00 -45.00 0.50 6.00 -- -103.00 125.00 0.00 52 6 \w -170.00-139.00 0.50 6.00 -- -103.00 -15.00 -90.00 62 7 \w -174.00-138.00 0.50 6.00 -- -103.00 -15.00-120.00 72 8 \w -74.00 -32.00 0.50 6.00 -- -103.00 77.00 0.00 84 9 \w -115.00 -90.00 0.50 6.00 -- -103.00 -15.00-120.00 50 10 \w -58.00 -33.00 0.50 6.00 -- -103.00 61.00-180.00 50 11 \w -67.00 -42.00 0.50 6.00 -- -103.00 61.00 -30.00 50 12 \w -65.00 -35.00 0.50 6.00 -- -103.00 61.00 -60.00 60 13 \w -69.00 -30.00 0.50 6.00 -- -103.00 61.00 0.00 78 14 \w 108.00 133.00 0.50 6.00 -- 101.75 37.00 177.00 50 15 \w 31.00 73.00 0.50 6.00 -- 101.75 -61.00 60.00 84 16 \w 35.00 62.00 0.50 6.00 -- 101.75 -61.00 30.00 54 17 \w 38.00 72.00 0.50 6.00 -- 101.75 -61.00 90.00 68 18 \w 39.00 72.00 0.50 6.00 -- 101.75 -61.00 120.00 66 19 \w 48.00 104.00 0.50 6.00 -- 101.75 -77.00-120.00 112 20 \w -27.00 14.00 0.50 1.00 -- -46.36 37.00 177.00 82 21 \w -115.00 -42.00 0.50 1.00 -- -46.36 -37.00 21.00 146 22 \w 36.00 112.00 0.50 1.00 -- 46.36 37.00 177.00 152 23 \w -16.00 9.00 0.50 1.00 -- 46.36 -37.00 21.00 50 24 \w -12.00 22.00 0.50 1.00 -- -46.36 19.00 150.00 68 25 \w -18.00 19.00 0.50 1.00 -- -46.36 19.00 -60.00 74 26 \w -20.00 29.00 0.50 1.00 -- -46.36 19.00 -30.00 98 ; _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 -0.0063268000 _diffrn_orient_matrix_UB_12 -0.0080462000 _diffrn_orient_matrix_UB_13 -0.0532741000 _diffrn_orient_matrix_UB_21 0.0400090000 _diffrn_orient_matrix_UB_22 0.0469427000 _diffrn_orient_matrix_UB_23 -0.0008163000 _diffrn_orient_matrix_UB_31 0.0214236000 _diffrn_orient_matrix_UB_32 -0.0903126000 _diffrn_orient_matrix_UB_33 0.0043615000 _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 0.0366 _diffrn_reflns_Laue_measured_fraction_full 0.987 _diffrn_reflns_Laue_measured_fraction_max 0.986 _diffrn_reflns_limit_h_max 40 _diffrn_reflns_limit_h_min -31 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_l_max 35 _diffrn_reflns_limit_l_min -34 _diffrn_reflns_number 41560 _diffrn_reflns_point_group_measured_fraction_full 0.987 _diffrn_reflns_point_group_measured_fraction_max 0.986 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 68.247 _diffrn_reflns_theta_min 2.629 _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 20.978 _exptl_absorpt_correction_T_max 0.429 _exptl_absorpt_correction_T_min 0.121 _exptl_absorpt_correction_type analytical _exptl_absorpt_process_details ; CrysAlisPro 1.171.41.89a (Rigaku Oxford Diffraction, 2020) 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 1.419 _exptl_crystal_description block _exptl_crystal_F_000 5856 _exptl_crystal_size_max 0.21 _exptl_crystal_size_mid 0.13 _exptl_crystal_size_min 0.05 _refine_diff_density_max 1.382 _refine_diff_density_min -0.730 _refine_diff_density_rms 0.147 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.177 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 494 _refine_ls_number_reflns 13370 _refine_ls_number_restraints 23 _refine_ls_restrained_S_all 1.188 _refine_ls_R_factor_all 0.1228 _refine_ls_R_factor_gt 0.0918 _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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.3039 _refine_ls_wR_factor_ref 0.3413 _reflns_Friedel_coverage 0.000 _reflns_number_gt 7602 _reflns_number_total 13370 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file lt5068.cif _cod_data_source_block 4_5_48a _cod_original_cell_volume 14811.6(15) _cod_database_code 1571828 _shelx_shelxl_version_number 2016/6 _chemical_oxdiff_formula '(Zn3 I6 N12 H24 C36) (C15 H16 O3)2 (C6 H12)' _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 0.420 _shelx_estimated_absorpt_t_min 0.096 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups 2. Restrained distances I306-Zn33 \\sim I406-Zn43 with sigma of 0.02 I305-Zn33 \\sim I405-Zn43 with sigma of 0.02 Zn33-N306 \\sim Zn43-N306 with sigma of 0.02 Zn33-N307 \\sim Zn43-N307 with sigma of 0.02 I306-I305 \\sim I406-I405 with sigma of 0.04 I306-N306 \\sim I406-N306 with sigma of 0.04 I306-N307 \\sim I406-N307 with sigma of 0.04 I305-N306 \\sim I405-N306 with sigma of 0.04 I305-N307 \\sim I405-N307 with sigma of 0.04 I302-Zn31 \\sim I402-Zn41 with sigma of 0.02 I301-Zn31 \\sim I401-Zn41 with sigma of 0.02 Zn31-N301 \\sim Zn41-N301 with sigma of 0.02 I302-I301 \\sim I402-I401 with sigma of 0.04 I302-N301 \\sim I402-N301 with sigma of 0.04 I301-N301 \\sim I401-N301 with sigma of 0.04 I303-Zn32 \\sim I403-Zn42 with sigma of 0.02 I304-Zn32 \\sim I404-Zn42 with sigma of 0.02 Zn32-N305 \\sim Zn42-N305 with sigma of 0.02 I303-I304 \\sim I403-I404 with sigma of 0.04 I303-N305 \\sim I403-N305 with sigma of 0.04 I304-N305 \\sim I404-N305 with sigma of 0.04 I505-Zn53 \\sim I506-Zn53 with sigma of 0.02 I501-Zn51 \\sim I502-Zn51 with sigma of 0.02 3. Uiso/Uaniso restraints and constraints Uanis(N301) = Uanis(C302) = Uanis(C303) = Uanis(C301) = Uanis(C304) = Uanis(C305) Uanis(N303) = Uanis(N302) = Uanis(N304) = Uanis(C308) = Uanis(C307) = Uanis(C306) Uanis(N306) = Uanis(C316) = Uanis(C314) = Uanis(C315) = Uanis(C317) = Uanis(C318) Uanis(N305) = Uanis(C309) = Uanis(C310) = Uanis(C311) = Uanis(C312) = Uanis(C313) 4. Others Sof(I403)=Sof(Zn42)=Sof(I404)=1-FVAR(1) Sof(I303)=Sof(I304)=Sof(Zn32)=FVAR(1) Fixed Sof: I306(0.50935) I305(0.50935) I302(0.47956) Zn33(0.50935) I301(0.47956) Zn31(0.47956) I405(0.41923) Zn43(0.41923) I406(0.41923) I402(0.4918) Zn41(0.4918) I401(0.4918) I502(0.02863) Zn51(0.02863) I501(0.02863) I506(0.07143) Zn53(0.07143) I505(0.07143) Fixed Uiso: I502(0.08) Zn51(0.08) I501(0.08) I506(0.08) Zn53(0.08) I505(0.08) 5.a Aromatic/amide H refined with riding coordinates: C320(H320), C319(H319), C328(H328), C322(H322), C302(H302), C329(H329), C301(H301), C323(H323), C304(H304), C310(H310), C314(H314), C315(H315), C311(H311), C317(H317), C312(H312), C333(H333), C305(H305), C332(H332), C331(H331), C318(H318), C336(H336), C313(H313), C335(H335), C330(H330) ; _smtbx_masks_void_probe_radius 1.2 _smtbx_masks_void_truncation_radius 1.2 _shelx_res_file ; TITL 2022ncs7056b_rc1_a.res in C2/c 2022ncs7056b_rc1.res created by SHELXL-2016/6 at 15:33:10 on 29-Jan-2024 REM Old TITL 2022ncs7056b_rc1_a.res in C2/c REM SHELXT solution in C2/c REM R1 0.546, Rweak 0.051, Alpha 0.083, Orientation as input REM Formula found by SHELXT: C76 N19 Zn14 I505 CELL 1.54184 34.0757 15.0947 29.1863 90 99.38 90 ZERR 8 0.0018 0.0006 0.0023 0 0.006 0 LATT 7 SYMM -X,+Y,0.5-Z SFAC C H I N Zn UNIT 288 192 48 96 24 SADI I306 Zn33 I406 Zn43 SADI I305 Zn33 I405 Zn43 SADI Zn33 N306 Zn43 N306 SADI Zn33 N307 Zn43 N307 SADI 0.04 I306 I305 I406 I405 SADI 0.04 I306 N306 I406 N306 SADI 0.04 I306 N307 I406 N307 SADI 0.04 I305 N306 I405 N306 SADI 0.04 I305 N307 I405 N307 SADI I302 Zn31 I402 Zn41 SADI I301 Zn31 I401 Zn41 SADI Zn31 N301 Zn41 N301 SADI 0.04 I302 I301 I402 I401 SADI 0.04 I302 N301 I402 N301 SADI 0.04 I301 N301 I401 N301 SADI I303 Zn32 I403 Zn42 SADI I304 Zn32 I404 Zn42 SADI Zn32 N305 Zn42 N305 SADI 0.04 I303 I304 I403 I404 SADI 0.04 I303 N305 I403 N305 SADI 0.04 I304 N305 I404 N305 SADI I505 Zn53 I506 Zn53 SADI I501 Zn51 I502 Zn51 EADP N301 C302 C303 C301 C304 C305 EADP N303 N302 N304 C308 C307 C306 EADP N306 C316 C314 C315 C317 C318 EADP N305 C309 C310 C311 C312 C313 L.S. 10 0 0 PLAN 62 SIZE 0.05 0.13 0.21 TEMP -173(2) CONF BIND Zn51 N301 BOND $H list 4 MORE -1 fmap 2 53 ACTA ABIN OMIT 10 4 7 REM REM REM WGHT 0.200000 FVAR 0.07453 0.59725 PART 1 I306 3 0.619771 0.267053 0.555688 10.50935 0.15949 0.05753 = 0.15824 0.01272 -0.03439 0.02159 I305 3 0.526670 0.333439 0.645447 10.50935 0.08586 0.10542 = 0.09266 -0.01654 0.00046 -0.01409 I302 3 0.883676 0.261359 0.923602 10.47956 0.16565 0.04203 = 0.38088 0.01592 -0.18041 -0.00273 ZN33 5 0.580121 0.370647 0.597853 10.50935 0.10135 0.03617 = 0.14535 -0.00645 -0.07420 0.00195 I303 3 0.731443 1.227278 0.798753 21.00000 0.14682 0.06041 = 0.19973 -0.03810 0.01347 -0.02029 I304 3 0.627387 1.151395 0.691305 21.00000 0.19759 0.06417 = 0.12819 0.01528 -0.02729 0.01412 I301 3 0.841777 0.419818 1.033925 10.47956 0.17231 0.14812 = 0.27673 0.08369 -0.11542 -0.03728 ZN31 5 0.868307 0.405502 0.956827 10.47956 0.13068 0.05992 = 0.31279 0.04568 -0.15911 -0.01987 ZN32 5 0.669630 1.135064 0.770938 21.00000 0.13216 0.04090 = 0.13396 -0.00399 -0.01876 0.00756 PART 0 N311 4 0.412227 1.012206 0.465884 11.00000 0.12394 0.07000 = 0.23377 -0.00462 -0.11032 0.00854 N308 4 0.564513 0.719748 0.440130 11.00000 0.11079 0.06890 = 0.12110 -0.00076 -0.03883 -0.00907 N306 4 0.620817 0.445721 0.642458 11.00000 0.12159 0.05591 = 0.16846 0.00373 -0.08366 -0.00322 N303 4 0.731238 0.687112 0.819592 11.00000 0.09059 0.04954 = 0.15058 0.00840 -0.05799 -0.00756 N302 4 0.717929 0.550853 0.781802 11.00000 0.09059 0.04954 = 0.15058 0.00840 -0.05799 -0.00756 N307 4 0.558344 0.473449 0.551149 11.00000 0.08580 0.06367 = 0.10477 -0.00719 -0.03545 0.01593 N309 4 0.512454 0.762713 0.479437 11.00000 0.08863 0.06666 = 0.12305 0.00030 -0.05829 0.00110 N304 4 0.681220 0.677013 0.753057 11.00000 0.09059 0.04954 = 0.15058 0.00840 -0.05799 -0.00756 N310 4 0.531229 0.854638 0.419396 11.00000 0.10464 0.06148 = 0.13484 0.00704 -0.05761 -0.01229 C320 1 0.522658 0.605839 0.531227 11.00000 0.08868 0.05722 = 0.12224 -0.00201 -0.04063 0.01226 AFIX 43 H320 2 0.502396 0.645683 0.536864 11.00000 -1.20000 AFIX 0 C321 1 0.544678 0.622744 0.498487 11.00000 0.07699 0.06517 = 0.10883 -0.00216 -0.02220 0.00304 C324 1 0.539764 0.706859 0.470673 11.00000 0.09956 0.06753 = 0.12494 0.00138 -0.03304 0.00629 C325 1 0.508666 0.836711 0.451331 11.00000 0.07660 0.05212 = 0.14243 0.00996 -0.05475 -0.00916 C326 1 0.558106 0.794377 0.416387 11.00000 0.12262 0.06014 = 0.11802 -0.00550 -0.04015 -0.00470 C327 1 0.475502 0.899699 0.459353 11.00000 0.10292 0.05476 = 0.17786 -0.00991 -0.08797 0.01466 C319 1 0.530107 0.528382 0.556917 11.00000 0.08489 0.07180 = 0.10959 0.00199 -0.03474 -0.01060 AFIX 43 H319 2 0.513931 0.514980 0.579612 11.00000 -1.20000 AFIX 0 C308 1 0.690503 0.592417 0.750867 11.00000 0.09059 0.04954 = 0.15058 0.00840 -0.05799 -0.00756 N312 4 0.636761 0.844856 0.321572 11.00000 0.23215 0.06441 = 0.13711 -0.01226 -0.00709 -0.04432 C307 1 0.704425 0.723761 0.786825 11.00000 0.09059 0.04954 = 0.15058 0.00840 -0.05799 -0.00756 C316 1 0.666876 0.539884 0.713919 11.00000 0.12159 0.05591 = 0.16846 0.00373 -0.08366 -0.00322 C306 1 0.736967 0.600710 0.815952 11.00000 0.09059 0.04954 = 0.15058 0.00840 -0.05799 -0.00756 N305 4 0.686509 1.000866 0.782138 11.00000 0.17792 0.05975 = 0.16080 0.00331 -0.03593 0.01291 C328 1 0.459586 0.903966 0.498130 11.00000 0.13167 0.08188 = 0.14750 -0.02352 -0.06235 0.03170 AFIX 43 H328 2 0.468884 0.867304 0.524091 11.00000 -1.20000 AFIX 0 C322 1 0.574252 0.565208 0.489186 11.00000 0.10070 0.06309 = 0.14114 0.01708 0.00301 0.01224 AFIX 43 H322 2 0.589620 0.576645 0.465443 11.00000 -1.20000 AFIX 0 N301 4 0.822732 0.470976 0.913238 11.00000 0.12116 0.05579 = 0.21197 0.01775 -0.10931 -0.01689 C334 1 0.584473 0.813062 0.383472 11.00000 0.12388 0.05898 = 0.13513 0.00597 -0.02715 0.00030 C302 1 0.790039 0.601548 0.885776 11.00000 0.12116 0.05579 = 0.21197 0.01775 -0.10931 -0.01689 AFIX 43 H302 2 0.787177 0.663913 0.888101 11.00000 -1.20000 AFIX 0 C329 1 0.429318 0.963277 0.499040 11.00000 0.11136 0.07094 = 0.17225 -0.02932 -0.08599 0.01428 AFIX 43 H329 2 0.419858 0.968768 0.527779 11.00000 -1.20000 AFIX 0 C303 1 0.766456 0.555242 0.849662 11.00000 0.12116 0.05579 = 0.21197 0.01775 -0.10931 -0.01689 C301 1 0.816876 0.558269 0.917402 11.00000 0.12116 0.05579 = 0.21197 0.01775 -0.10931 -0.01689 AFIX 43 H301 2 0.831601 0.589958 0.942635 11.00000 -1.20000 AFIX 0 C309 1 0.698785 0.822239 0.786993 11.00000 0.17792 0.05975 = 0.16080 0.00331 -0.03593 0.01291 C323 1 0.579933 0.489271 0.517082 11.00000 0.09587 0.06736 = 0.15629 0.01870 -0.00228 0.01725 AFIX 43 H323 2 0.599607 0.447544 0.511873 11.00000 -1.20000 AFIX 0 C304 1 0.771879 0.463671 0.848432 11.00000 0.12116 0.05579 = 0.21197 0.01775 -0.10931 -0.01689 AFIX 43 H304 2 0.755633 0.428421 0.825927 11.00000 -1.20000 AFIX 0 C310 1 0.717944 0.875374 0.819086 11.00000 0.17792 0.05975 = 0.16080 0.00331 -0.03593 0.01291 AFIX 43 H310 2 0.735587 0.852082 0.844833 11.00000 -1.20000 AFIX 0 C314 1 0.648113 0.407151 0.671021 11.00000 0.12159 0.05591 = 0.16846 0.00373 -0.08366 -0.00322 AFIX 43 H314 2 0.651761 0.345274 0.667508 11.00000 -1.20000 AFIX 0 C315 1 0.673465 0.451832 0.707953 11.00000 0.12159 0.05591 = 0.16846 0.00373 -0.08366 -0.00322 AFIX 43 H315 2 0.694077 0.421205 0.727523 11.00000 -1.20000 AFIX 0 C311 1 0.711647 0.966443 0.814258 11.00000 0.17792 0.05975 = 0.16080 0.00331 -0.03593 0.01291 AFIX 43 H311 2 0.726908 1.004769 0.836071 11.00000 -1.20000 AFIX 0 C317 1 0.641113 0.583106 0.679473 11.00000 0.12159 0.05591 = 0.16846 0.00373 -0.08366 -0.00322 AFIX 43 H317 2 0.639046 0.645874 0.679040 11.00000 -1.20000 AFIX 0 C312 1 0.664277 0.945246 0.749291 11.00000 0.17792 0.05975 = 0.16080 0.00331 -0.03593 0.01291 AFIX 43 H312 2 0.644389 0.968683 0.725816 11.00000 -1.20000 AFIX 0 C333 1 0.618954 0.761379 0.385379 11.00000 0.19956 0.10779 = 0.15155 0.00687 0.03199 -0.02169 AFIX 43 H333 2 0.624858 0.715557 0.407754 11.00000 -1.20000 AFIX 0 C305 1 0.800314 0.426308 0.879444 11.00000 0.12116 0.05579 = 0.21197 0.01775 -0.10931 -0.01689 AFIX 43 H305 2 0.804718 0.364432 0.877174 11.00000 -1.20000 AFIX 0 C332 1 0.644915 0.779616 0.352733 11.00000 0.26316 0.07725 = 0.20185 0.02638 0.06735 0.04304 AFIX 43 H332 2 0.668256 0.745011 0.353145 11.00000 -1.20000 AFIX 0 C331 1 0.463545 0.955760 0.420275 11.00000 0.12925 0.16710 = 0.20069 0.08175 -0.04111 0.02212 AFIX 43 H331 2 0.475932 0.958329 0.393407 11.00000 -1.20000 AFIX 0 C318 1 0.617865 0.530492 0.644790 11.00000 0.12159 0.05591 = 0.16846 0.00373 -0.08366 -0.00322 AFIX 43 H318 2 0.599109 0.559567 0.622075 11.00000 -1.20000 AFIX 0 C336 1 0.603669 0.895074 0.321367 11.00000 0.24195 0.08329 = 0.17018 0.00635 0.01013 -0.02629 AFIX 43 H336 2 0.599300 0.943796 0.300555 11.00000 -1.20000 AFIX 0 C313 1 0.671749 0.858631 0.751830 11.00000 0.17792 0.05975 = 0.16080 0.00331 -0.03593 0.01291 AFIX 43 H313 2 0.657979 0.820728 0.728628 11.00000 -1.20000 AFIX 0 C335 1 0.576759 0.878774 0.349412 11.00000 0.16488 0.14356 = 0.18161 0.08488 -0.01147 0.02590 AFIX 43 H335 2 0.552704 0.911708 0.346068 11.00000 -1.20000 AFIX 0 C330 1 0.428784 1.009453 0.428036 11.00000 0.13825 0.11328 = 0.24399 0.07299 -0.09015 0.02281 PART 4 AFIX 43 H330 2 0.417116 1.045968 0.402964 11.00000 -1.20000 AFIX 0 PART 2 I405 3 0.523677 0.344837 0.641963 10.41923 0.17988 0.15295 = 0.13849 0.04480 -0.06936 -0.08382 ZN43 5 0.579863 0.372798 0.596765 10.41923 0.07674 0.07805 = 0.08189 0.00924 0.00267 -0.00650 I406 3 0.615991 0.258534 0.555005 10.41923 0.09083 0.04776 = 0.14907 -0.02212 -0.00004 -0.00703 I402 3 0.871465 0.262379 0.943422 10.49180 0.20939 0.09546 = 0.40385 0.04432 -0.21746 -0.01219 ZN41 5 0.859127 0.415620 0.971048 10.49180 0.09060 0.11024 = 0.20036 0.06235 -0.06927 -0.03204 I401 3 0.835734 0.467352 1.047472 10.49180 0.12417 0.18827 = 0.21523 0.10018 -0.03763 -0.02206 PART 3 I502 3 0.909319 0.268505 0.891389 10.02863 10.08000 ZN51 5 0.884528 0.381288 0.942790 10.02863 10.08000 I501 3 0.851083 0.366406 1.013224 10.02863 10.08000 PART 2 I403 3 0.758273 1.209119 0.833542 -21.00000 0.23356 0.07920 = 0.33293 -0.06802 0.08880 -0.04125 ZN42 5 0.694806 1.141649 0.789785 -21.00000 0.24187 0.05509 = 0.16824 0.00701 0.05189 0.02314 I404 3 0.664575 1.185945 0.708504 -21.00000 0.49268 0.14699 = 0.18482 0.08276 0.11793 0.16684 PART 3 I506 3 0.602583 0.256705 0.585250 10.07143 10.08000 ZN53 5 0.565972 0.384676 0.618689 10.07143 10.08000 I505 3 0.512213 0.332742 0.664733 10.07143 10.08000 HKLF 4 REM 2022ncs7056b_rc1_a.res in C2/c REM R1 = 0.0918 for 7602 Fo > 4sig(Fo) and 0.1228 for all 13370 data REM 494 parameters refined using 23 restraints END WGHT 0.2000 0.0000 REM Highest difference peak 1.382, deepest hole -0.730, 1-sigma level 0.147 Q1 1 0.4963 0.3591 0.6782 11.00000 0.05 1.38 Q2 1 0.5883 0.2633 0.6007 11.00000 0.05 1.24 Q3 1 0.9011 0.2789 0.8953 11.00000 0.05 1.13 Q4 1 0.9151 0.2642 0.8737 11.00000 0.05 1.08 Q5 1 0.5986 1.1430 0.7198 11.00000 0.05 1.08 Q6 1 0.8146 0.4760 1.0771 11.00000 0.05 0.95 Q7 1 0.7424 1.2324 0.7597 11.00000 0.05 0.92 Q8 1 0.5555 0.3144 0.6067 11.00000 0.05 0.85 Q9 1 0.8449 0.3831 1.0014 11.00000 0.05 0.83 Q10 1 0.5566 0.3812 0.6171 11.00000 0.05 0.82 Q11 1 0.7982 0.4396 1.0606 11.00000 0.05 0.79 Q12 1 0.7008 1.2188 0.8154 11.00000 0.05 0.79 Q13 1 0.8391 0.2423 0.9716 11.00000 0.05 0.78 Q14 1 0.8300 0.3613 1.0278 11.00000 0.05 0.77 Q15 1 0.6444 0.2683 0.5189 11.00000 0.05 0.73 Q16 1 0.6401 0.8749 0.2944 11.00000 0.05 0.70 Q17 1 0.8539 0.4425 0.9957 11.00000 0.05 0.66 Q18 1 0.5613 0.2246 0.6415 11.00000 0.05 0.63 Q19 1 0.6084 0.3342 0.5633 11.00000 0.05 0.61 Q20 1 0.7807 1.1955 0.8328 11.00000 0.05 0.59 Q21 1 0.6815 1.2064 0.7195 11.00000 0.05 0.58 Q22 1 0.8953 0.3872 0.9223 11.00000 0.05 0.56 Q23 1 0.6583 0.6774 0.7774 11.00000 0.05 0.55 Q24 1 0.7606 1.1853 0.8587 11.00000 0.05 0.51 Q25 1 0.7185 1.1606 0.7778 11.00000 0.05 0.50 Q26 1 0.8839 0.4519 1.0628 11.00000 0.05 0.48 Q27 1 0.6999 1.1381 0.7386 11.00000 0.05 0.48 Q28 1 0.4575 0.9564 0.4560 11.00000 0.05 0.47 Q29 1 0.6022 0.4883 0.6674 11.00000 0.05 0.46 Q30 1 0.6211 0.4192 0.6995 11.00000 0.05 0.46 Q31 1 0.5197 0.6322 0.5357 11.00000 0.05 0.46 Q32 1 0.4376 1.0991 0.4771 11.00000 0.05 0.44 Q33 1 0.6631 0.8325 0.3388 11.00000 0.05 0.44 Q34 1 0.7090 1.0083 0.8029 11.00000 0.05 0.43 Q35 1 0.6616 1.0713 0.6818 11.00000 0.05 0.43 Q36 1 0.6987 0.9674 0.7489 11.00000 0.05 0.39 Q37 1 0.6984 0.5608 0.8183 11.00000 0.05 0.39 Q38 1 0.4183 1.0990 0.5157 11.00000 0.05 0.38 Q39 1 0.7031 1.1985 0.6896 11.00000 0.05 0.37 Q40 1 0.4600 0.9440 0.4300 11.00000 0.05 0.37 Q41 1 0.5592 0.5832 0.5133 11.00000 0.05 0.35 Q42 1 0.7171 0.5224 0.7853 11.00000 0.05 0.34 Q43 1 0.5148 0.7220 0.4986 11.00000 0.05 0.34 Q44 1 0.5751 0.6163 0.4992 11.00000 0.05 0.34 Q45 1 0.7588 0.3444 0.8648 11.00000 0.05 0.33 Q46 1 0.4829 0.7757 0.5142 11.00000 0.05 0.33 Q47 1 0.5425 0.8147 0.3639 11.00000 0.05 0.33 Q48 1 0.6783 0.7068 0.3410 11.00000 0.05 0.33 Q49 1 0.6998 0.8322 0.7237 11.00000 0.05 0.32 Q50 1 0.7630 1.2597 0.8413 11.00000 0.05 0.32 Q51 1 0.5000 0.9381 0.3757 11.00000 0.05 0.32 Q52 1 0.8216 0.5201 0.9256 11.00000 0.05 0.32 Q53 1 0.7087 0.6680 0.8368 11.00000 0.05 0.31 Q54 1 0.8606 0.4424 1.0948 11.00000 0.05 0.31 Q55 1 0.4933 0.7353 0.5179 11.00000 0.05 0.31 Q56 1 0.5400 0.7642 0.4601 11.00000 0.05 0.31 Q57 1 0.6826 0.6737 0.6798 11.00000 0.05 0.31 Q58 1 0.6673 1.1623 0.6586 11.00000 0.05 0.30 Q59 1 0.6163 0.6019 0.7088 11.00000 0.05 0.30 Q60 1 0.5645 0.6546 0.4164 11.00000 0.05 0.30 Q61 1 0.6654 0.7552 0.7801 11.00000 0.05 0.30 Q62 1 0.6569 0.6436 0.7189 11.00000 0.05 0.29 ; _shelx_res_checksum 67440 _shelx_hkl_file ; 0 0 -2 146.45 3.67 0 0 2 128.45 3.93 0 0 -3 1.13 1.55 0 0 3 0.92 2.60 0 0 -4 660.32 15.70 0 0 4 616.21 16.05 0 0 -5 5.89 2.40 0 0 5 6.05 4.23 0 0 6 54.97 5.15 0 0 -6 64.08 3.24 0 0 -7 2.17 2.78 0 0 7 0.97 5.15 0 0 8 3292.40 79.38 0 0 -8 3326.83 78.95 0 0 -9 -0.64 3.11 0 0 9 1.23 5.64 0 0 10 366.50 11.25 0 0 -10 374.52 10.01 0 0 -11 -0.42 2.94 0 0 11 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2 -6 -1.22 1.69 40 -2 -6 1.95 1.79 40 -2 -5 0.93 1.76 40 2 -5 -0.31 1.62 40 2 -4 -1.45 1.56 40 -2 -4 3.16 1.74 40 2 -3 -0.87 1.51 40 -2 -3 0.85 1.71 40 2 -2 -2.64 1.45 40 -2 -2 1.43 1.70 40 -2 -1 1.30 1.67 40 -2 -1 0.76 2.27 40 -2 0 0.12 1.59 40 -2 0 0.91 2.24 40 -2 1 2.39 1.55 0 0 0 0.00 0.00 TITL 2022NCS7056b_RC1 in C2/c REM C2/c (#15 in standard setting) CELL 1.54184 34.075668 15.094741 29.186330 90.0000 99.3802 90.0000 ZERR 8.00 0.001844 0.000554 0.002315 0.0000 0.0057 0.0000 LATT 7 SYMM -x, y,-z+1/2 SFAC C H N O Zn I UNIT 576.00 544.00 96.00 48.00 24.00 48.00 SIZE 0.05 0.13 0.21 TREF HKLF 4 END _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 8486 _shelx_fab_file ; -40 0 2 5.9777 -0.0248 -40 0 4 8.0526 0.1746 -40 0 6 -5.9727 -2.0595 -40 0 8 7.5760 -2.2247 -40 0 10 5.7434 -0.1357 -40 0 12 -3.9804 0.2548 -40 2 1 7.2850 0.7683 -40 2 2 -1.4514 -1.7050 -40 2 3 0.8377 -0.9076 -40 2 4 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2 11 -1.0239 1.5168 32 2 12 -3.7510 -0.2643 32 2 13 3.0001 1.1803 32 2 14 -8.3042 -0.3246 32 2 15 -4.6373 -1.0028 32 2 16 0.7779 -0.8032 32 4 0 0.8848 -0.5201 32 4 1 5.8274 -1.2494 32 4 2 0.3133 -0.9639 32 4 3 2.3787 -0.2241 32 4 4 -1.3199 0.3965 32 4 5 0.1056 -0.8087 32 4 6 5.5895 0.4731 32 4 7 2.2910 -0.4258 32 4 8 -5.9178 -0.6839 32 4 9 2.9397 0.3005 32 4 10 2.3055 0.1861 32 4 11 1.1372 -0.5869 32 4 12 8.9447 0.1464 32 4 13 -6.3154 0.3876 32 4 14 -0.4391 0.8051 32 4 15 2.6585 0.3013 32 6 0 -3.3452 0.6114 32 6 1 -8.3546 0.1463 32 6 2 3.5345 -1.0956 32 6 3 -4.9518 0.2960 32 6 4 1.5190 0.0387 32 6 5 -5.8598 -0.5796 32 6 6 0.8292 0.3681 32 6 7 4.2609 -0.6050 32 6 8 0.8902 -0.3362 32 6 9 -2.1761 -0.1002 32 6 10 -3.1520 0.2364 32 6 11 1.3864 -0.1225 32 6 12 5.4141 0.9471 32 6 13 -7.3297 -0.9037 32 6 14 4.4659 0.7990 32 8 0 -2.0749 0.0975 32 8 1 0.6443 0.2140 32 8 2 -1.0858 -0.4510 32 8 3 -2.3673 0.6923 32 8 4 2.6355 -1.0338 32 8 5 1.6924 0.3514 32 8 6 -0.0003 -0.3893 32 8 7 -2.9179 -0.4013 32 8 8 -0.0787 -1.1551 32 8 9 -3.5602 -0.6022 32 8 10 1.0703 0.2326 32 8 11 -3.0773 0.3526 32 10 0 3.3468 0.1846 32 10 1 -0.2637 -0.3096 32 10 2 -0.8654 0.5153 32 10 3 1.7798 0.3878 32 10 4 4.4897 0.6804 32 10 5 3.2407 1.6759 33 1 0 3.3160 -1.2437 33 1 1 2.9021 -0.5642 33 1 2 3.7897 1.1631 33 1 3 1.4225 0.7423 33 1 4 -3.8747 0.4767 33 1 5 1.6180 0.4784 33 1 6 13.3974 0.2511 33 1 7 -0.9824 0.2842 33 1 8 1.9369 -1.1681 33 1 9 2.3314 1.0422 33 1 10 -1.2674 -0.9273 33 1 11 -0.2093 -0.1994 33 1 12 -2.2503 0.1865 33 1 13 -0.3586 -0.6694 33 1 14 -4.2172 -1.1085 33 1 15 -1.1451 -0.0045 33 3 0 -0.8397 -0.3543 33 3 1 -2.5177 0.8631 33 3 2 5.1074 -0.6555 33 3 3 -2.4676 1.0349 33 3 4 -4.4565 1.4502 33 3 5 1.6246 1.5811 33 3 6 1.7270 0.7617 33 3 7 4.4234 1.3042 33 3 8 1.0491 -0.1693 33 3 9 -1.8989 0.8501 33 3 10 -1.5386 0.1591 33 3 11 4.9071 0.5023 33 3 12 0.3052 0.7851 33 3 13 -5.1625 -0.0359 33 3 14 0.5632 -1.1362 33 3 15 3.9384 1.3951 33 5 0 -10.5420 -0.5762 33 5 1 -7.8285 -0.8279 33 5 2 4.7156 -0.9789 33 5 3 1.3002 -0.6800 33 5 4 5.5598 -0.8506 33 5 5 -0.3530 -0.2001 33 5 6 -0.0900 -0.2798 33 5 7 -2.6026 0.3590 33 5 8 -0.6107 -0.4832 33 5 9 -3.4552 -0.1062 33 5 10 -5.3030 -0.2545 33 5 11 -1.8325 0.5243 33 5 12 2.2410 -0.1391 33 5 13 0.7181 1.4345 33 7 0 5.6340 -0.3248 33 7 1 0.2710 0.2504 33 7 2 1.4611 -0.0625 33 7 3 6.5447 -0.0015 33 7 4 7.3711 -0.2412 33 7 5 1.4741 -0.1316 33 7 6 1.9635 0.0614 33 7 7 4.6679 -0.6354 33 7 8 -1.9544 -0.1410 33 7 9 -5.5171 0.4486 33 7 10 1.8659 -0.1369 33 7 11 -5.0540 0.4071 33 9 0 3.6916 -0.3621 33 9 1 -2.4361 0.3098 33 9 2 -3.9169 -1.0429 33 9 3 3.4813 -0.2933 33 9 4 -1.6462 -0.7047 33 9 5 3.7134 0.2455 33 9 6 1.0549 -0.5057 34 0 0 -8.2664 -1.3146 34 0 2 7.9115 -0.3268 34 0 4 -2.7512 3.4749 34 0 6 3.4116 -1.7130 34 0 8 0.8952 -5.9285 34 0 10 -0.7296 -3.4522 34 0 12 2.7161 -1.7514 34 0 14 6.0418 -4.2028 34 2 0 -2.4211 1.3026 34 2 1 -3.0082 1.5299 34 2 2 0.6221 -0.7685 34 2 3 2.9658 0.0680 34 2 4 -3.5861 0.2802 34 2 5 -3.8143 -0.3619 34 2 6 1.6924 -1.1597 34 2 7 7.3650 0.0847 34 2 8 -1.4744 -1.1406 34 2 9 5.0075 -0.8545 34 2 10 -0.5791 -0.7837 34 2 11 -0.9587 -0.5014 34 2 12 4.7189 -0.7253 34 2 13 0.6510 -0.9746 34 2 14 -0.9119 1.7069 34 4 0 0.1164 -0.8583 34 4 1 5.5582 0.5673 34 4 2 5.0443 -0.1514 34 4 3 -2.1270 1.1212 34 4 4 -1.8299 0.5240 34 4 5 1.3432 0.3205 34 4 6 -5.2724 0.6295 34 4 7 0.6428 0.9537 34 4 8 -0.8526 0.5783 34 4 9 -3.8068 0.7594 34 4 10 4.5043 0.3505 34 4 11 7.5621 0.9625 34 4 12 3.7968 -1.4844 34 4 13 -4.7832 0.7790 34 6 0 -2.0935 -0.6699 34 6 1 4.0746 -0.2024 34 6 2 5.0456 -1.3214 34 6 3 4.2667 -0.0778 34 6 4 3.4063 0.0711 34 6 5 1.9498 0.2472 34 6 6 1.9745 0.0464 34 6 7 -0.1794 0.4695 34 6 8 -1.6362 0.0810 34 6 9 -5.6868 0.1264 34 6 10 -6.1945 0.4035 34 8 0 0.1001 0.0011 34 8 1 -0.8379 0.5373 34 8 2 2.4907 -0.1550 34 8 3 1.1024 -0.4814 34 8 4 -1.2608 0.2475 34 8 5 4.2844 -0.6318 34 8 6 1.1964 1.2042 34 8 7 1.7473 -0.6373 35 1 0 1.5973 -0.9002 35 1 1 -3.6184 0.1979 35 1 2 -2.3520 -1.0120 35 1 3 2.3253 1.2427 35 1 4 -5.3840 -1.6785 35 1 5 0.5479 0.5736 35 1 6 -2.8455 -1.5578 35 1 7 1.1919 -0.3407 35 1 8 -1.8540 -2.1121 35 1 9 0.1209 -1.4128 35 1 10 -0.9522 -0.2418 35 1 11 -4.8865 -1.5779 35 1 12 2.7325 0.3186 35 1 13 -0.2490 -2.3319 35 3 0 -2.6211 -0.1638 35 3 1 1.6415 0.5837 35 3 2 2.6357 -0.4962 35 3 3 -0.7610 0.4743 35 3 4 -2.0901 0.3016 35 3 5 -4.9033 0.3654 35 3 6 -2.5033 -0.5257 35 3 7 6.3759 -0.2761 35 3 8 2.8484 -0.9955 35 3 9 3.5827 -0.0766 35 3 10 -1.4668 -0.1060 35 3 11 2.7068 0.4168 35 3 12 -3.2711 -0.1311 35 5 0 -3.8136 0.0414 35 5 1 -0.8681 0.1052 35 5 2 -4.6134 0.1457 35 5 3 3.6198 0.4794 35 5 4 -1.0843 0.5612 35 5 5 5.2115 0.5183 35 5 6 -1.0350 0.9252 35 5 7 -2.4884 0.5632 35 5 8 7.1738 0.4547 35 5 9 -7.6832 -0.9195 35 5 10 2.9163 0.8875 35 7 0 -4.2323 -0.0185 35 7 1 -4.7803 -0.5215 35 7 2 -3.1301 0.2094 35 7 3 -1.8864 -0.1123 35 7 4 1.9183 0.0576 35 7 5 -3.0171 -0.4843 35 7 6 -0.5311 0.5496 35 7 7 5.8764 -0.4978 35 9 0 -2.4995 0.8536 36 0 0 -1.4535 -4.2762 36 0 2 1.3097 -1.3089 36 0 4 0.7934 1.4146 36 0 6 -4.8489 0.8998 36 0 8 -1.8002 1.1361 36 0 10 5.2678 3.5631 36 2 0 -4.8629 -0.3815 36 2 1 -1.3315 1.7045 36 2 2 -4.6498 -1.1631 36 2 3 2.0365 -0.0527 36 2 4 0.2700 -0.6256 36 2 5 -7.1364 0.2566 36 2 6 -0.3980 -0.6094 36 2 7 0.0405 -0.7542 36 2 8 -0.1499 0.0761 36 2 9 0.2277 -1.2175 36 2 10 -1.9091 0.6228 36 2 11 -2.1598 -0.0917 36 4 0 -10.4322 -0.2757 36 4 1 4.3416 0.5193 36 4 2 -0.6377 0.0621 36 4 3 -3.9884 0.4820 36 4 4 0.4614 0.1802 36 4 5 -0.9081 -0.3057 36 4 6 -4.7359 -0.1766 36 4 7 2.4493 0.1471 36 4 8 -4.7868 0.1026 36 4 9 -4.1033 -0.4452 36 6 0 -5.3300 -0.0184 36 6 1 1.4662 0.2484 36 6 2 -2.3667 0.6982 36 6 3 -6.3831 -0.1762 36 6 4 -4.6477 0.1746 36 6 5 1.3741 -0.1407 36 6 6 3.9345 0.3111 36 6 7 -1.2579 -0.0316 36 8 0 -3.3247 0.1105 36 8 1 -7.8939 -0.8097 37 1 0 4.3228 -0.5621 37 1 1 -5.8404 -0.0218 37 1 2 -9.0125 -0.6019 37 1 3 -0.8841 -0.4640 37 1 4 0.1716 0.8396 37 1 5 3.6600 -0.9734 37 1 6 4.5651 0.0603 37 1 7 -1.0631 -0.4160 37 1 8 3.0685 0.9322 37 1 9 -0.4272 0.1117 37 3 0 -7.2268 -0.1930 37 3 1 -0.4600 -0.3527 37 3 2 5.0176 -0.1700 37 3 3 0.3427 -0.0381 37 3 4 1.4810 0.5450 37 3 5 -5.3181 -0.7656 37 3 6 -2.9866 -0.4512 37 3 7 -1.3077 -0.6430 37 3 8 1.3033 -0.4595 37 5 0 -2.9874 0.8019 37 5 1 -2.5093 0.2516 37 5 2 -1.8147 0.3046 37 5 3 -1.2869 -0.9550 37 5 4 2.1384 0.3307 37 5 5 1.2877 0.0760 37 5 6 -6.8927 -0.0609 37 7 0 -1.3635 0.0827 37 7 1 0.1470 0.0033 38 0 0 -3.8044 -1.5700 38 0 2 -2.1087 0.6378 38 0 4 3.3367 0.9832 38 0 6 -1.6258 -0.1161 38 2 0 4.4337 -0.5776 38 2 1 5.8183 -0.0988 38 2 2 1.1988 -0.1111 38 2 3 0.9057 -1.0186 38 2 4 -1.5201 -0.3986 38 2 5 -2.1483 -0.7620 38 2 6 3.0706 1.0572 38 2 7 -0.6460 -0.4832 38 4 0 -2.1203 0.5795 38 4 1 0.4506 -0.2208 38 4 2 9.4592 0.5637 38 4 3 1.2990 -0.6516 38 4 4 3.5901 -0.5956 38 4 5 1.8570 -0.0877 38 6 0 -0.3332 -0.1430 38 6 1 4.9840 0.1280 39 1 0 7.0807 -0.0635 39 1 1 3.2085 -1.0582 39 1 2 2.0704 0.6096 39 1 3 -6.1223 -0.4990 39 1 4 -3.7029 1.5153 39 1 5 0.7553 -0.0235 39 3 0 -5.2582 -0.1868 39 3 1 3.8336 -0.1946 39 3 2 2.5937 0.3054 39 3 3 2.0177 -0.1056 40 0 0 -2.0329 0.4969 40 0 2 0.7301 1.4770 40 2 0 -1.1630 1.2147 40 2 1 2.0981 -0.6003 0 0 0 0.0 0.0 ; _shelx_fab_checksum 77520 _olex2_date_sample_data_collection 2022-03-10 _olex2_date_sample_submission 2022-03-10 _olex2_submission_original_sample_id 4_5_48a _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 3.895 _oxdiff_exptl_absorpt_empirical_full_min 0.243 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group I306 I 0.61977(18) 0.2671(3) 0.5557(2) 0.132(2) Uani 0.5093 1 d D . P A 1 I305 I 0.52667(10) 0.3334(3) 0.64545(14) 0.0962(9) Uani 0.5093 1 d D . P A 1 I302 I 0.8837(3) 0.2614(3) 0.9236(4) 0.221(4) Uani 0.4796 1 d D . P B 1 Zn33 Zn 0.58012(17) 0.3706(3) 0.5979(2) 0.105(4) Uani 0.5093 1 d D . P A 1 I303 I 0.73144(9) 1.22728(11) 0.79875(11) 0.1373(10) Uani 0.597(5) 1 d D . P C 1 I304 I 0.62739(9) 1.15139(10) 0.69131(7) 0.1360(9) Uani 0.597(5) 1 d D . P C 1 I301 I 0.84178(18) 0.4198(3) 1.0339(3) 0.216(3) Uani 0.4796 1 d D . P B 1 Zn31 Zn 0.8683(3) 0.4055(6) 0.9568(4) 0.190(6) Uani 0.4796 1 d D . P B 1 Zn32 Zn 0.66963(12) 1.13506(18) 0.77094(14) 0.1069(11) Uani 0.597(5) 1 d D . P C 1 N311 N 0.4122(5) 1.0122(8) 0.4659(8) 0.158(8) Uani 1 1 d . . . . . N308 N 0.5645(4) 0.7197(6) 0.4401(4) 0.107(3) Uani 1 1 d . . . . . N306 N 0.6208(3) 0.4457(6) 0.6425(5) 0.127(2) Uani 1 1 d D . . . . N303 N 0.7312(3) 0.6871(5) 0.8196(4) 0.1056(16) Uani 1 1 d . . . . . N302 N 0.7179(3) 0.5509(5) 0.7818(4) 0.1056(16) Uani 1 1 d . . . . . N307 N 0.5583(3) 0.4734(5) 0.5511(4) 0.090(3) Uani 1 1 d D . . . . N309 N 0.5125(3) 0.7627(5) 0.4794(4) 0.101(3) Uani 1 1 d . . . . . N304 N 0.6812(3) 0.6770(5) 0.7531(4) 0.1056(16) Uani 1 1 d . . . . . N310 N 0.5312(3) 0.8546(6) 0.4194(4) 0.109(4) Uani 1 1 d . . . . . C320 C 0.5227(4) 0.6058(6) 0.5312(5) 0.096(4) Uani 1 1 d . . . . . H320 H 0.502396 0.645683 0.536864 0.115 Uiso 1 1 calc R U . . . C321 C 0.5447(3) 0.6227(7) 0.4985(5) 0.088(3) Uani 1 1 d . . . . . C324 C 0.5398(4) 0.7069(8) 0.4707(5) 0.103(4) Uani 1 1 d . . . . . C325 C 0.5087(3) 0.8367(6) 0.4513(5) 0.098(4) Uani 1 1 d . . . . . C326 C 0.5581(4) 0.7944(7) 0.4164(5) 0.107(4) Uani 1 1 d . . . . . C327 C 0.4755(4) 0.8997(7) 0.4594(7) 0.124(6) Uani 1 1 d . . . . . C319 C 0.5301(3) 0.5284(7) 0.5569(4) 0.094(3) Uani 1 1 d . . . . . H319 H 0.513931 0.514980 0.579612 0.113 Uiso 1 1 calc R U . . . C308 C 0.6905(3) 0.5924(6) 0.7509(5) 0.1056(16) Uani 1 1 d . . . . . N312 N 0.6368(6) 0.8449(8) 0.3216(5) 0.149(6) Uani 1 1 d . . . . . C307 C 0.7044(3) 0.7238(6) 0.7868(5) 0.1056(16) Uani 1 1 d . . . . . C316 C 0.6669(4) 0.5399(7) 0.7139(6) 0.127(2) Uani 1 1 d . . . . . C306 C 0.7370(3) 0.6007(6) 0.8160(5) 0.1056(16) Uani 1 1 d . . . . . N305 N 0.6865(5) 1.0009(7) 0.7821(5) 0.140(2) Uani 1 1 d D . . . . C328 C 0.4596(5) 0.9040(9) 0.4981(7) 0.130(6) Uani 1 1 d . . . . . H328 H 0.468884 0.867304 0.524091 0.156 Uiso 1 1 calc R U . . . C322 C 0.5743(4) 0.5652(7) 0.4892(5) 0.104(4) Uani 1 1 d . . . . . H322 H 0.589620 0.576645 0.465443 0.124 Uiso 1 1 calc R U . . . N301 N 0.8227(3) 0.4710(6) 0.9132(5) 0.145(3) Uani 1 1 d D . . . . C334 C 0.5845(5) 0.8131(8) 0.3835(6) 0.111(4) Uani 1 1 d . . . . . C302 C 0.7900(4) 0.6015(7) 0.8858(6) 0.145(3) Uani 1 1 d . . . . . H302 H 0.787177 0.663913 0.888101 0.174 Uiso 1 1 calc R U . . . C329 C 0.4293(4) 0.9633(8) 0.4990(6) 0.130(6) Uani 1 1 d . . . . . H329 H 0.419858 0.968768 0.527779 0.156 Uiso 1 1 calc R U . . . C303 C 0.7665(4) 0.5552(7) 0.8497(6) 0.145(3) Uani 1 1 d . . . . . C301 C 0.8169(4) 0.5583(7) 0.9174(6) 0.145(3) Uani 1 1 d . . . . . H301 H 0.831601 0.589958 0.942635 0.174 Uiso 1 1 calc R U . . . C309 C 0.6988(6) 0.8222(8) 0.7870(7) 0.140(2) Uani 1 1 d . . . . . C323 C 0.5799(4) 0.4893(8) 0.5171(6) 0.109(4) Uani 1 1 d . . . . . H323 H 0.599607 0.447544 0.511873 0.131 Uiso 1 1 calc R U . . . C304 C 0.7719(4) 0.4637(7) 0.8484(6) 0.145(3) Uani 1 1 d . . . . . H304 H 0.755633 0.428421 0.825927 0.174 Uiso 1 1 calc R U . . . C310 C 0.7179(6) 0.8754(8) 0.8191(7) 0.140(2) Uani 1 1 d . . . . . H310 H 0.735587 0.852082 0.844833 0.168 Uiso 1 1 calc R U . . . C314 C 0.6481(4) 0.4072(7) 0.6710(5) 0.127(2) Uani 1 1 d . . . . . H314 H 0.651761 0.345274 0.667508 0.153 Uiso 1 1 calc R U . . . C315 C 0.6735(4) 0.4518(7) 0.7080(5) 0.127(2) Uani 1 1 d . . . . . H315 H 0.694077 0.421205 0.727523 0.153 Uiso 1 1 calc R U . . . C311 C 0.7116(6) 0.9664(9) 0.8143(7) 0.140(2) Uani 1 1 d . . . . . H311 H 0.726908 1.004769 0.836071 0.168 Uiso 1 1 calc R U . . . C317 C 0.6411(4) 0.5831(7) 0.6795(5) 0.127(2) Uani 1 1 d . . . . . H317 H 0.639046 0.645874 0.679040 0.153 Uiso 1 1 calc R U . . . C312 C 0.6643(6) 0.9452(8) 0.7493(6) 0.140(2) Uani 1 1 d . . . . . H312 H 0.644389 0.968683 0.725816 0.168 Uiso 1 1 calc R U . . . C333 C 0.6190(7) 0.7614(12) 0.3854(8) 0.153(7) Uani 1 1 d . . . . . H333 H 0.624858 0.715557 0.407754 0.183 Uiso 1 1 calc R U . . . C305 C 0.8003(4) 0.4263(7) 0.8794(6) 0.145(3) Uani 1 1 d . . . . . H305 H 0.804718 0.364432 0.877174 0.174 Uiso 1 1 calc R U . . . C332 C 0.6449(9) 0.7796(11) 0.3527(9) 0.177(9) Uani 1 1 d . . . . . H332 H 0.668256 0.745011 0.353145 0.213 Uiso 1 1 calc R U . . . C331 C 0.4635(6) 0.9558(15) 0.4203(9) 0.173(9) Uani 1 1 d . . . . . H331 H 0.475932 0.958329 0.393407 0.208 Uiso 1 1 calc R U . . . C318 C 0.6179(4) 0.5305(7) 0.6448(6) 0.127(2) Uani 1 1 d . . . . . H318 H 0.599109 0.559567 0.622075 0.153 Uiso 1 1 calc R U . . . C336 C 0.6037(9) 0.8951(13) 0.3214(9) 0.168(8) Uani 1 1 d . . . . . H336 H 0.599300 0.943796 0.300555 0.201 Uiso 1 1 calc R U . . . C313 C 0.6717(6) 0.8586(8) 0.7518(7) 0.140(2) Uani 1 1 d . . . . . H313 H 0.657979 0.820728 0.728628 0.168 Uiso 1 1 calc R U . . . C335 C 0.5768(7) 0.8788(14) 0.3494(8) 0.168(8) Uani 1 1 d . . . . . H335 H 0.552704 0.911708 0.346068 0.201 Uiso 1 1 calc R U . . . C330 C 0.4288(7) 1.0095(14) 0.4280(11) 0.179(12) Uani 1 1 d . . . . . H330 H 0.417116 1.045968 0.402964 0.214 Uiso 1 1 calc R U . D 4 I405 I 0.5237(2) 0.3448(5) 0.6420(2) 0.168(3) Uani 0.4192 1 d D . P A 2 Zn43 Zn 0.57986(19) 0.3728(4) 0.5968(2) 0.080(3) Uani 0.4192 1 d D . P A 2 I406 I 0.61599(16) 0.2585(3) 0.5550(2) 0.0981(16) Uani 0.4192 1 d D . P A 2 I402 I 0.8715(3) 0.2624(5) 0.9434(5) 0.266(7) Uani 0.4918 1 d D . P B 2 Zn41 Zn 0.8591(3) 0.4156(7) 0.9710(4) 0.144(3) Uani 0.4918 1 d D . P B 2 I401 I 0.83573(14) 0.4674(4) 1.0475(2) 0.183(2) Uani 0.4918 1 d D . P B 2 I502 I 0.9093(8) 0.2685(16) 0.8914(8) 0.080 Uiso 0.0286 1 d D U P B 3 Zn51 Zn 0.8845(17) 0.381(4) 0.9428(15) 0.080 Uiso 0.0286 1 d D U P B 3 I501 I 0.8511(7) 0.3664(18) 1.0132(8) 0.080 Uiso 0.0286 1 d D U P B 3 I403 I 0.7583(2) 1.2091(2) 0.8335(3) 0.210(4) Uani 0.403(5) 1 d D . P C 2 Zn42 Zn 0.6948(3) 1.1416(3) 0.7898(3) 0.153(3) Uani 0.403(5) 1 d D . P C 2 I404 I 0.6646(4) 1.1859(4) 0.7085(2) 0.268(6) Uani 0.403(5) 1 d D . P C 2 I506 I 0.6026(3) 0.2567(7) 0.5853(4) 0.080 Uiso 0.0714 1 d D U P A 3 Zn53 Zn 0.5660(6) 0.3847(18) 0.6187(8) 0.080 Uiso 0.0714 1 d D U P A 3 I505 I 0.5122(4) 0.3327(9) 0.6647(4) 0.080 Uiso 0.0714 1 d 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 I306 0.159(4) 0.0575(19) 0.158(3) 0.0127(17) -0.034(3) 0.0216(19) I305 0.0859(13) 0.1054(17) 0.0927(17) -0.0165(13) 0.0005(12) -0.0141(12) I302 0.166(4) 0.0420(13) 0.381(10) 0.016(2) -0.180(5) -0.0027(13) Zn33 0.101(5) 0.036(3) 0.145(7) -0.006(2) -0.074(4) 0.002(2) I303 0.1468(17) 0.0604(8) 0.200(2) -0.0381(10) 0.0135(15) -0.0203(8) I304 0.198(2) 0.0642(8) 0.1282(13) 0.0153(7) -0.0273(13) 0.0141(9) I301 0.172(4) 0.148(3) 0.277(6) 0.084(4) -0.115(4) -0.037(3) Zn31 0.131(7) 0.060(3) 0.313(12) 0.046(5) -0.159(8) -0.020(3) Zn32 0.132(3) 0.0409(12) 0.134(2) -0.0040(12) -0.0188(19) 0.0076(13) N311 0.124(11) 0.070(6) 0.234(18) -0.005(9) -0.110(12) 0.009(6) N308 0.111(7) 0.069(5) 0.121(8) -0.001(5) -0.039(7) -0.009(5) N306 0.122(3) 0.056(2) 0.168(5) 0.004(2) -0.084(3) -0.003(2) N303 0.091(2) 0.0495(17) 0.151(4) 0.0084(19) -0.058(2) -0.0076(15) N302 0.091(2) 0.0495(17) 0.151(4) 0.0084(19) -0.058(2) -0.0076(15) N307 0.086(5) 0.064(4) 0.105(6) -0.007(4) -0.035(5) 0.016(4) N309 0.089(5) 0.067(5) 0.123(7) 0.000(4) -0.058(5) 0.001(4) N304 0.091(2) 0.0495(17) 0.151(4) 0.0084(19) -0.058(2) -0.0076(15) N310 0.105(7) 0.061(5) 0.135(8) 0.007(5) -0.058(7) -0.012(5) C320 0.089(7) 0.057(5) 0.122(9) -0.002(5) -0.041(7) 0.012(5) C321 0.077(6) 0.065(5) 0.109(8) -0.002(5) -0.022(6) 0.003(4) C324 0.100(8) 0.068(6) 0.125(10) 0.001(6) -0.033(8) 0.006(6) C325 0.077(6) 0.052(5) 0.142(10) 0.010(5) -0.055(7) -0.009(4) C326 0.123(9) 0.060(6) 0.118(9) -0.005(6) -0.040(8) -0.005(6) C327 0.103(8) 0.055(5) 0.178(14) -0.010(7) -0.088(10) 0.015(5) C319 0.085(6) 0.072(6) 0.110(7) 0.002(5) -0.035(6) -0.011(5) C308 0.091(2) 0.0495(17) 0.151(4) 0.0084(19) -0.058(2) -0.0076(15) N312 0.232(17) 0.064(7) 0.137(10) -0.012(6) -0.007(11) -0.044(9) C307 0.091(2) 0.0495(17) 0.151(4) 0.0084(19) -0.058(2) -0.0076(15) C316 0.122(3) 0.056(2) 0.168(5) 0.004(2) -0.084(3) -0.003(2) C306 0.091(2) 0.0495(17) 0.151(4) 0.0084(19) -0.058(2) -0.0076(15) N305 0.178(6) 0.060(3) 0.161(5) 0.003(3) -0.036(4) 0.013(3) C328 0.132(11) 0.082(8) 0.148(13) -0.024(8) -0.062(10) 0.032(7) C322 0.101(7) 0.063(6) 0.141(10) 0.017(6) 0.003(7) 0.012(5) N301 0.121(4) 0.056(2) 0.212(6) 0.018(3) -0.109(4) -0.017(2) C334 0.124(10) 0.059(6) 0.135(11) 0.006(6) -0.027(9) 0.000(6) C302 0.121(4) 0.056(2) 0.212(6) 0.018(3) -0.109(4) -0.017(2) C329 0.111(8) 0.071(6) 0.172(12) -0.029(7) -0.086(9) 0.014(6) C303 0.121(4) 0.056(2) 0.212(6) 0.018(3) -0.109(4) -0.017(2) C301 0.121(4) 0.056(2) 0.212(6) 0.018(3) -0.109(4) -0.017(2) C309 0.178(6) 0.060(3) 0.161(5) 0.003(3) -0.036(4) 0.013(3) C323 0.096(8) 0.067(6) 0.156(12) 0.019(7) -0.002(8) 0.017(5) C304 0.121(4) 0.056(2) 0.212(6) 0.018(3) -0.109(4) -0.017(2) C310 0.178(6) 0.060(3) 0.161(5) 0.003(3) -0.036(4) 0.013(3) C314 0.122(3) 0.056(2) 0.168(5) 0.004(2) -0.084(3) -0.003(2) C315 0.122(3) 0.056(2) 0.168(5) 0.004(2) -0.084(3) -0.003(2) C311 0.178(6) 0.060(3) 0.161(5) 0.003(3) -0.036(4) 0.013(3) C317 0.122(3) 0.056(2) 0.168(5) 0.004(2) -0.084(3) -0.003(2) C312 0.178(6) 0.060(3) 0.161(5) 0.003(3) -0.036(4) 0.013(3) C333 0.20(2) 0.108(12) 0.152(15) 0.007(10) 0.032(15) -0.022(12) C305 0.121(4) 0.056(2) 0.212(6) 0.018(3) -0.109(4) -0.017(2) C332 0.26(3) 0.077(9) 0.20(2) 0.026(11) 0.07(2) 0.043(12) C331 0.129(12) 0.167(17) 0.201(19) 0.082(15) -0.041(13) 0.022(11) C318 0.122(3) 0.056(2) 0.168(5) 0.004(2) -0.084(3) -0.003(2) C336 0.24(3) 0.083(11) 0.170(18) 0.006(11) 0.010(18) -0.026(14) C313 0.178(6) 0.060(3) 0.161(5) 0.003(3) -0.036(4) 0.013(3) C335 0.165(16) 0.144(16) 0.182(18) 0.085(15) -0.011(15) 0.026(12) C330 0.138(16) 0.113(13) 0.24(3) 0.073(16) -0.090(17) 0.023(11) I405 0.180(5) 0.153(4) 0.138(4) 0.045(3) -0.069(3) -0.084(3) Zn43 0.077(5) 0.078(6) 0.082(4) 0.009(3) 0.003(3) -0.007(3) I406 0.0908(18) 0.0478(16) 0.149(3) -0.0221(15) 0.0000(18) -0.0070(12) I402 0.209(7) 0.095(3) 0.404(12) 0.044(3) -0.217(8) -0.012(3) Zn41 0.091(4) 0.110(6) 0.200(6) 0.062(4) -0.069(3) -0.032(3) I401 0.124(2) 0.188(4) 0.215(4) 0.100(4) -0.038(2) -0.022(3) I403 0.234(6) 0.0792(19) 0.333(9) -0.068(3) 0.089(6) -0.041(3) Zn42 0.242(10) 0.055(2) 0.168(6) 0.007(3) 0.052(6) 0.023(4) I404 0.493(15) 0.147(4) 0.185(4) 0.083(4) 0.118(7) 0.167(7) 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 0.0799 0 -1 0 0.1181 0 1 0 0.0952 2 1 0 0.0685 2 -1 0 0.0922 -2 -1 0 0.1310 -2 1 0 0.1037 0 0 -1 0.0210 0 0 1 0.0286 1 -1 -1 0.0918 1 0 -1 0.0397 -1 0 1 0.0613 -1 -1 2 0.0971 1 1 -2 0.0665 -1 -1 0 0.1285 2 0 1 0.0315 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 I306 Zn33 I305 128.6(3) . . ? N306 Zn33 I306 106.8(5) . . ? N306 Zn33 I305 104.1(5) . . ? N306 Zn33 N307 97.6(4) . . ? N307 Zn33 I306 107.5(4) . . ? N307 Zn33 I305 108.0(4) . . ? I302 Zn31 I301 123.0(6) . . ? N311 Zn31 I302 114.3(9) 8_566 . ? N311 Zn31 I301 101.6(9) 8_566 . ? N311 Zn31 N301 105.2(6) 8_566 . ? N301 Zn31 I302 111.2(6) . . ? N301 Zn31 I301 99.3(7) . . ? I304 Zn32 I303 123.73(17) . . ? N312 Zn32 I303 102.3(6) 6_576 . ? N312 Zn32 I304 110.9(5) 6_576 . ? N312 Zn32 N305 101.5(6) 6_576 . ? N305 Zn32 I303 106.5(4) . . ? N305 Zn32 I304 109.5(4) . . ? Zn31 N311 Zn41 15.3(6) 8_465 8_465 ? C329 N311 Zn31 136(2) . 8_465 ? C329 N311 C330 114.2(18) . . ? C329 N311 Zn41 122(2) . 8_465 ? C329 N311 Zn51 152(2) . 8_465 ? C330 N311 Zn31 109.5(14) . 8_465 ? C330 N311 Zn41 123.8(13) . 8_465 ? C330 N311 Zn51 89.2(17) . 8_465 ? C326 N308 C324 113.9(13) . . ? C314 N306 Zn33 119.9(7) . . ? C314 N306 C318 118.1(10) . . ? C314 N306 Zn43 121.0(8) . . ? C314 N306 Zn53 121.9(12) . . ? C318 N306 Zn33 121.7(7) . . ? C318 N306 Zn43 120.7(7) . . ? C318 N306 Zn53 112.4(10) . . ? C306 N303 C307 116.4(9) . . ? C306 N302 C308 116.1(8) . . ? C319 N307 Zn33 124.9(10) . . ? C319 N307 C323 119.0(10) . . ? C319 N307 Zn43 125.1(10) . . ? C319 N307 Zn53 103.7(10) . . ? C323 N307 Zn33 115.3(7) . . ? C323 N307 Zn43 115.1(7) . . ? C323 N307 Zn53 135.7(8) . . ? C324 N309 C325 113.9(14) . . ? C308 N304 C307 115.0(8) . . ? C326 N310 C325 113.5(11) . . ? C321 C320 H320 120.9 . . ? C321 C320 C319 118.3(12) . . ? C319 C320 H320 120.9 . . ? C320 C321 C324 121.6(11) . . ? C320 C321 C322 122.1(11) . . ? C322 C321 C324 116.3(14) . . ? N308 C324 C321 117.2(12) . . ? N309 C324 N308 125.5(12) . . ? N309 C324 C321 117.3(15) . . ? N309 C325 C327 114.4(15) . . ? N310 C325 N309 125.0(12) . . ? N310 C325 C327 120.6(11) . . ? N308 C326 C334 116.6(13) . . ? N310 C326 N308 128.1(17) . . ? N310 C326 C334 115.3(12) . . ? C328 C327 C325 125.1(13) . . ? C328 C327 C331 123.2(16) . . ? C331 C327 C325 112(2) . . ? N307 C319 C320 122.7(14) . . ? N307 C319 H319 118.7 . . ? C320 C319 H319 118.7 . . ? N302 C308 C316 118.6(9) . . ? N304 C308 N302 124.4(10) . . ? N304 C308 C316 116.8(9) . . ? Zn32 N312 Zn42 23.8(3) 6_575 6_575 ? C332 N312 Zn32 122.0(18) . 6_575 ? C332 N312 C336 120(2) . . ? C332 N312 Zn42 103.9(17) . 6_575 ? C336 N312 Zn32 118.2(15) . 6_575 ? C336 N312 Zn42 135.1(14) . 6_575 ? N303 C307 N304 123.8(8) . . ? N303 C307 C309 118.9(10) . . ? N304 C307 C309 117.3(10) . . ? C315 C316 C308 122.5(9) . . ? C315 C316 C317 117.7(11) . . ? C317 C316 C308 119.0(9) . . ? N303 C306 N302 123.8(9) . . ? N303 C306 C303 120.2(10) . . ? N302 C306 C303 115.9(9) . . ? C311 N305 Zn32 129.6(10) . . ? C311 N305 C312 118.9(11) . . ? C311 N305 Zn42 105.4(10) . . ? C312 N305 Zn32 111.4(9) . . ? C312 N305 Zn42 135.3(10) . . ? C327 C328 H328 121.3 . . ? C327 C328 C329 117.4(16) . . ? C329 C328 H328 121.3 . . ? C321 C322 H322 122.2 . . ? C321 C322 C323 115.7(14) . . ? C323 C322 H322 122.2 . . ? C301 N301 Zn31 121.1(8) . . ? C301 N301 Zn41 113.3(9) . . ? C301 N301 Zn51 128.4(16) . . ? C305 N301 Zn31 119.5(8) . . ? C305 N301 C301 119.3(9) . . ? C305 N301 Zn41 126.0(8) . . ? C305 N301 Zn51 109.1(15) . . ? C333 C334 C326 118.2(14) . . ? C335 C334 C326 123.1(16) . . ? C335 C334 C333 119(2) . . ? C303 C302 H302 119.6 . . ? C301 C302 H302 119.6 . . ? C301 C302 C303 120.7(11) . . ? N311 C329 C328 128(2) . . ? N311 C329 H329 116.1 . . ? C328 C329 H329 116.1 . . ? C302 C303 C306 121.3(10) . . ? C304 C303 C306 121.9(10) . . ? C304 C303 C302 116.8(10) . . ? N301 C301 C302 120.3(11) . . ? N301 C301 H301 119.8 . . ? C302 C301 H301 119.8 . . ? C310 C309 C307 123.7(13) . . ? C310 C309 C313 118.6(12) . . ? C313 C309 C307 117.6(13) . . ? N307 C323 C322 122.1(12) . . ? N307 C323 H323 118.9 . . ? C322 C323 H323 118.9 . . ? C303 C304 H304 120.5 . . ? C305 C304 C303 119.0(11) . . ? C305 C304 H304 120.5 . . ? C309 C310 H310 120.8 . . ? C309 C310 C311 118.4(15) . . ? C311 C310 H310 120.8 . . ? N306 C314 H314 118.0 . . ? N306 C314 C315 124.0(10) . . ? C315 C314 H314 118.0 . . ? C316 C315 C314 117.5(10) . . ? C316 C315 H315 121.2 . . ? C314 C315 H315 121.2 . . ? N305 C311 C310 123.4(15) . . ? N305 C311 H311 118.3 . . ? C310 C311 H311 118.3 . . ? C316 C317 H317 121.1 . . ? C316 C317 C318 117.9(10) . . ? C318 C317 H317 121.1 . . ? N305 C312 H312 120.9 . . ? C313 C312 N305 118.2(15) . . ? C313 C312 H312 120.9 . . ? C334 C333 H333 120.9 . . ? C334 C333 C332 118.1(19) . . ? C332 C333 H333 120.9 . . ? N301 C305 C304 123.6(11) . . ? N301 C305 H305 118.2 . . ? C304 C305 H305 118.2 . . ? N312 C332 C333 121(2) . . ? N312 C332 H332 119.6 . . ? C333 C332 H332 119.6 . . ? C327 C331 H331 125.3 . . ? C327 C331 C330 109(2) . . ? C330 C331 H331 125.3 . . ? N306 C318 C317 123.6(10) . . ? N306 C318 H318 118.2 . . ? C317 C318 H318 118.2 . . ? N312 C336 H336 118.6 . . ? C335 C336 N312 123(2) . . ? C335 C336 H336 118.6 . . ? C309 C313 H313 118.9 . . ? C312 C313 C309 122.1(16) . . ? C312 C313 H313 118.9 . . ? C334 C335 H335 120.2 . . ? C336 C335 C334 120(2) . . ? C336 C335 H335 120.2 . . ? N311 C330 C331 127.3(16) . . ? N311 C330 H330 116.4 . . ? N311 C330 Zn51 56.2(15) . 8_465 ? C331 C330 H330 116.4 . . ? C331 C330 Zn51 167(2) . 8_465 ? N306 Zn43 I405 103.9(5) . . ? N306 Zn43 I406 109.8(5) . . ? N307 Zn43 N306 98.9(4) . . ? N307 Zn43 I405 103.8(5) . . ? N307 Zn43 I406 109.7(4) . . ? I405 Zn43 I406 127.1(3) . . ? N311 Zn41 I402 105.0(7) 8_566 . ? N311 Zn41 I401 106.7(8) 8_566 . ? N301 Zn41 N311 97.8(7) . 8_566 ? N301 Zn41 I402 102.5(5) . . ? N301 Zn41 I401 110.2(6) . . ? I402 Zn41 I401 129.9(6) . . ? N311 Zn51 N301 90(2) 8_566 . ? N311 Zn51 C330 34.7(13) 8_566 8_566 ? N311 Zn51 I502 126(2) 8_566 . ? N311 Zn51 I501 92.9(16) 8_566 . ? C330 Zn51 N301 95(2) 8_566 . ? C330 Zn51 I502 94.5(15) 8_566 . ? C330 Zn51 I501 128(2) 8_566 . ? I502 Zn51 N301 120(2) . . ? I502 Zn51 I501 132(3) . . ? I501 Zn51 N301 82.2(13) . . ? N312 Zn42 I403 118.3(5) 6_576 . ? N312 Zn42 I404 96.2(5) 6_576 . ? N305 Zn42 N312 91.3(7) . 6_576 ? N305 Zn42 I403 122.4(5) . . ? N305 Zn42 I404 97.9(5) . . ? I404 Zn42 I403 123.5(4) . . ? N306 Zn53 N307 89.9(11) . . ? N306 Zn53 I506 89.7(7) . . ? N306 Zn53 I505 129.4(11) . . ? N307 Zn53 I506 95.9(7) . . ? N307 Zn53 I505 128.3(10) . . ? I505 Zn53 I506 113.6(11) . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag I306 Zn33 2.515(7) . ? I305 Zn33 2.527(8) . ? I302 Zn31 2.473(10) . ? Zn33 N306 2.077(10) . ? Zn33 N307 2.118(10) . ? I303 Zn32 2.545(4) . ? I304 Zn32 2.539(4) . ? I301 Zn31 2.567(14) . ? Zn31 N311 1.930(18) 8_566 ? Zn31 N301 2.089(11) . ? Zn32 N312 2.017(19) 6_576 ? Zn32 N305 2.117(10) . ? N311 C329 1.28(2) . ? N311 C330 1.32(3) . ? N311 Zn41 2.14(2) 8_465 ? N311 Zn51 1.93(6) 8_465 ? N308 C324 1.337(19) . ? N308 C326 1.322(16) . ? N306 C314 1.283(13) . ? N306 C318 1.286(15) . ? N306 Zn43 2.081(11) . ? N306 Zn53 2.10(3) . ? N303 C307 1.331(13) . ? N303 C306 1.326(14) . ? N302 C308 1.344(12) . ? N302 C306 1.330(14) . ? N307 C319 1.302(15) . ? N307 C323 1.351(18) . ? N307 Zn43 2.074(11) . ? N307 Zn53 2.36(3) . ? N309 C324 1.311(18) . ? N309 C325 1.379(15) . ? N304 C308 1.320(13) . ? N304 C307 1.357(13) . ? N310 C325 1.329(19) . ? N310 C326 1.304(18) . ? C320 H320 0.9500 . ? C320 C321 1.332(18) . ? C320 C319 1.390(15) . ? C321 C324 1.502(17) . ? C321 C322 1.390(17) . ? C325 C327 1.52(2) . ? C326 C334 1.45(2) . ? C327 C328 1.33(2) . ? C327 C331 1.43(2) . ? C319 H319 0.9500 . ? C308 C316 1.469(15) . ? N312 C332 1.34(2) . ? N312 C336 1.36(3) . ? N312 Zn42 2.33(2) 6_575 ? C307 C309 1.499(16) . ? C316 C315 1.364(17) . ? C316 C317 1.385(15) . ? C306 C303 1.458(14) . ? N305 C311 1.273(19) . ? N305 C312 1.40(2) . ? N305 Zn42 2.151(12) . ? C328 H328 0.9500 . ? C328 C329 1.37(2) . ? C322 H322 0.9500 . ? C322 C323 1.401(18) . ? N301 C301 1.341(16) . ? N301 C305 1.329(15) . ? N301 Zn41 2.098(12) . ? N301 Zn51 2.53(6) . ? C334 C333 1.40(3) . ? C334 C335 1.40(2) . ? C302 H302 0.9500 . ? C302 C303 1.403(17) . ? C302 C301 1.356(15) . ? C329 H329 0.9500 . ? C303 C304 1.396(17) . ? C301 H301 0.9500 . ? C309 C310 1.32(2) . ? C309 C313 1.38(2) . ? C323 H323 0.9500 . ? C304 H304 0.9500 . ? C304 C305 1.338(15) . ? C310 H310 0.9500 . ? C310 C311 1.395(18) . ? C314 H314 0.9500 . ? C314 C315 1.435(15) . ? C315 H315 0.9500 . ? C311 H311 0.9500 . ? C317 H317 0.9500 . ? C317 C318 1.422(15) . ? C312 H312 0.9500 . ? C312 C313 1.332(18) . ? C333 H333 0.9500 . ? C333 C332 1.43(3) . ? C305 H305 0.9500 . ? C332 H332 0.9500 . ? C331 H331 0.9500 . ? C331 C330 1.48(4) . ? C318 H318 0.9500 . ? C336 H336 0.9500 . ? C336 C335 1.35(3) . ? C313 H313 0.9500 . ? C335 H335 0.9500 . ? C330 H330 0.9500 . ? C330 Zn51 2.32(7) 8_465 ? I405 Zn43 2.531(8) . ? Zn43 I406 2.543(7) . ? I402 Zn41 2.508(11) . ? Zn41 I401 2.608(11) . ? I502 Zn51 2.51(3) . ? Zn51 I501 2.52(3) . ? I403 Zn42 2.539(11) . ? Zn42 I404 2.518(10) . ? I506 Zn53 2.576(19) . ? Zn53 I505 2.56(2) . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Zn33 N306 C314 C315 -169.7(14) . . . . ? Zn33 N306 C318 C317 170.0(14) . . . . ? Zn33 N307 C319 C320 165.6(8) . . . . ? Zn33 N307 C323 C322 -167.3(11) . . . . ? Zn31 N311 C329 C328 176.0(12) 8_465 . . . ? Zn31 N311 C330 C331 179.3(19) 8_465 . . . ? Zn31 N301 C301 C302 172.9(15) . . . . ? Zn31 N301 C305 C304 -176.4(17) . . . . ? Zn32 N312 C332 C333 -173.8(16) 6_575 . . . ? Zn32 N312 C336 C335 170.4(18) 6_575 . . . ? Zn32 N305 C311 C310 175.6(16) . . . . ? Zn32 N305 C312 C313 179.7(17) . . . . ? N308 C326 C334 C333 -12.2(18) . . . . ? N308 C326 C334 C335 166.5(16) . . . . ? N306 C314 C315 C316 3(3) . . . . ? N303 C307 C309 C310 -3(3) . . . . ? N303 C307 C309 C313 178.0(18) . . . . ? N303 C306 C303 C302 -2(3) . . . . ? N303 C306 C303 C304 176.6(18) . . . . ? N302 C308 C316 C315 -4(3) . . . . ? N302 C308 C316 C317 -174.2(16) . . . . ? N302 C306 C303 C302 176.4(17) . . . . ? N302 C306 C303 C304 -5(3) . . . . ? N309 C325 C327 C328 21.8(16) . . . . ? N309 C325 C327 C331 -159.2(13) . . . . ? N304 C308 C316 C315 -180.0(17) . . . . ? N304 C308 C316 C317 10(3) . . . . ? N304 C307 C309 C310 176.6(19) . . . . ? N304 C307 C309 C313 -3(3) . . . . ? N310 C325 C327 C328 -158.3(13) . . . . ? N310 C325 C327 C331 20.8(16) . . . . ? N310 C326 C334 C333 166.7(13) . . . . ? N310 C326 C334 C335 -15(2) . . . . ? C320 C321 C324 N308 176.9(10) . . . . ? C320 C321 C324 N309 -0.9(15) . . . . ? C320 C321 C322 C323 -1.2(18) . . . . ? C321 C320 C319 N307 2.0(15) . . . . ? C321 C322 C323 N307 -1(2) . . . . ? C324 N308 C326 N310 0.0(16) . . . . ? C324 N308 C326 C334 178.7(10) . . . . ? C324 N309 C325 N310 -3.1(14) . . . . ? C324 N309 C325 C327 176.8(9) . . . . ? C324 C321 C322 C323 176.7(11) . . . . ? C325 N309 C324 N308 4.7(15) . . . . ? C325 N309 C324 C321 -177.6(8) . . . . ? C325 N310 C326 N308 1.3(16) . . . . ? C325 N310 C326 C334 -177.4(9) . . . . ? C325 C327 C328 C329 -178.6(10) . . . . ? C325 C327 C331 C330 174.6(15) . . . . ? C326 N308 C324 N309 -3.3(16) . . . . ? C326 N308 C324 C321 179.0(9) . . . . ? C326 N310 C325 N309 0.4(14) . . . . ? C326 N310 C325 C327 -179.6(9) . . . . ? C326 C334 C333 C332 179.7(17) . . . . ? C326 C334 C335 C336 176.9(18) . . . . ? C327 C328 C329 N311 5(2) . . . . ? C327 C331 C330 N311 5(3) . . . . ? C327 C331 C330 Zn51 106(10) . . . 8_465 ? C319 N307 C323 C322 3.2(18) . . . . ? C319 C320 C321 C324 -177.2(9) . . . . ? C319 C320 C321 C322 0.6(16) . . . . ? C308 N302 C306 N303 -3(2) . . . . ? C308 N302 C306 C303 179.5(15) . . . . ? C308 N304 C307 N303 -9(2) . . . . ? C308 N304 C307 C309 172.1(15) . . . . ? C308 C316 C315 C314 179.2(17) . . . . ? C308 C316 C317 C318 -178.4(16) . . . . ? N312 C336 C335 C334 6(4) . . . . ? C307 N303 C306 N302 1(2) . . . . ? C307 N303 C306 C303 178.5(15) . . . . ? C307 N304 C308 N302 7(2) . . . . ? C307 N304 C308 C316 -178.3(15) . . . . ? C307 C309 C310 C311 176.9(19) . . . . ? C307 C309 C313 C312 179.1(19) . . . . ? C316 C317 C318 N306 -3(3) . . . . ? C306 N303 C307 N304 5(2) . . . . ? C306 N303 C307 C309 -175.5(15) . . . . ? C306 N302 C308 N304 -1(2) . . . . ? C306 N302 C308 C316 -176.5(14) . . . . ? C306 C303 C304 C305 177.9(19) . . . . ? N305 C312 C313 C309 4(3) . . . . ? C328 C327 C331 C330 -6(3) . . . . ? C322 C321 C324 N308 -1.1(15) . . . . ? C322 C321 C324 N309 -178.9(10) . . . . ? C334 C333 C332 N312 1(3) . . . . ? C302 C303 C304 C305 -4(3) . . . . ? C329 N311 C330 C331 1(3) . . . . ? C329 N311 C330 Zn51 -164(2) . . . 8_465 ? C303 C302 C301 N301 3(3) . . . . ? C303 C304 C305 N301 3(3) . . . . ? C301 N301 C305 C304 1(3) . . . . ? C301 C302 C303 C306 178.8(18) . . . . ? C301 C302 C303 C304 1(3) . . . . ? C309 C310 C311 N305 5(3) . . . . ? C323 N307 C319 C320 -3.9(15) . . . . ? C310 C309 C313 C312 0(4) . . . . ? C314 N306 C318 C317 -5(3) . . . . ? C315 C316 C317 C318 11(3) . . . . ? C311 N305 C312 C313 -3(3) . . . . ? C317 C316 C315 C314 -11(3) . . . . ? C312 N305 C311 C310 -1(3) . . . . ? C333 C334 C335 C336 -4(3) . . . . ? C305 N301 C301 C302 -4(3) . . . . ? C332 N312 C336 C335 -4(3) . . . . ? C331 C327 C328 C329 2(2) . . . . ? C318 N306 C314 C315 5(3) . . . . ? C336 N312 C332 C333 1(3) . . . . ? C313 C309 C310 C311 -4(3) . . . . ? C335 C334 C333 C332 1(3) . . . . ? C330 N311 C329 C328 -7(2) . . . . ? Zn43 N306 C314 C315 -170.3(14) . . . . ? Zn43 N306 C318 C317 170.7(14) . . . . ? Zn43 N307 C319 C320 165.5(8) . . . . ? Zn43 N307 C323 C322 -167.2(11) . . . . ? Zn41 N311 C329 C328 169.5(12) 8_465 . . . ? Zn41 N311 C330 C331 -174.8(17) 8_465 . . . ? Zn41 N301 C301 C302 -171.5(16) . . . . ? Zn41 N301 C305 C304 166.3(17) . . . . ? Zn51 N311 C329 C328 -150(4) 8_465 . . . ? Zn51 N311 C330 C331 165(3) 8_465 . . . ? Zn51 N301 C301 C302 153.6(18) . . . . ? Zn51 N301 C305 C304 -161(2) . . . . ? Zn42 N312 C332 C333 169.3(19) 6_575 . . . ? Zn42 N312 C336 C335 -168.5(17) 6_575 . . . ? Zn42 N305 C311 C310 -174.9(18) . . . . ? Zn42 N305 C312 C313 168.5(17) . . . . ? Zn53 N306 C314 C315 -141.9(15) . . . . ? Zn53 N306 C318 C317 145.3(16) . . . . ? Zn53 N307 C319 C320 163.7(10) . . . . ? Zn53 N307 C323 C322 -159.5(13) . . . . ? 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 -0.9998 -0.0002 0.0001 0.0063 -0.0400 -0.0214 0.0002 -1.0000 0.0027 0.0079 -0.0469 0.0903 -0.0002 1.0000 -0.0027 -0.0079 0.0469 -0.0903 1.9995 1.0003 -0.0030 -0.0205 0.1270 -0.0475 1.9998 -0.9996 0.0025 -0.0047 0.0331 0.1331 -1.9995 -1.0003 0.0030 0.0205 -0.1270 0.0475 -1.9998 0.9996 -0.0025 0.0047 -0.0331 -0.1331 -0.0009 -0.0003 -1.0003 0.0533 0.0008 -0.0044 0.0009 0.0003 1.0003 -0.0533 -0.0008 0.0044 0.9991 -1.0001 -0.9977 0.0549 -0.0062 0.1074 0.9989 -0.0001 -1.0004 0.0470 0.0408 0.0171 -0.9989 0.0001 1.0004 -0.0470 -0.0408 -0.0171 -0.9979 -0.9995 2.0035 -0.0924 -0.0885 0.0776 0.9979 0.9995 -2.0035 0.0924 0.0885 -0.0776 -0.9997 -1.0001 0.0029 0.0142 -0.0869 0.0689 2.0005 0.0006 1.0000 -0.0659 0.0793 0.0472 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 -0.578 -0.734 -0.328 3182.0 763.8 ? 2 -0.299 -0.745 -0.549 3182.0 763.8 ?