#------------------------------------------------------------------------------ #$Date: 2024-06-13 05:30:55 +0300 (Thu, 13 Jun 2024) $ #$Revision: 292346 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/18/1571831.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_1571831 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 99.334(15) _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 33.994(5) _cell_length_b 15.0640(7) _cell_length_c 29.295(5) _cell_measurement_reflns_used 3407 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 67.8930 _cell_measurement_theta_min 2.6260 _cell_volume 14803(3) _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 0.984 _diffrn_measured_fraction_theta_max 0.983 _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 -156.00-131.00 0.50 10.00 -- -103.00 -40.00-174.00 50 2 \w -112.00 -67.00 0.50 10.00 -- -103.00 125.00 60.00 90 3 \w -67.00 -41.00 0.50 10.00 -- -103.00 61.00 0.00 52 4 \w -61.00 -30.00 0.50 10.00 -- -103.00 61.00 60.00 62 5 \w -66.00 -39.00 0.50 10.00 -- -103.00 61.00 120.00 54 6 \w -55.00 -30.00 0.50 10.00 -- -103.00 125.00 60.00 50 7 \w -69.00 -44.00 0.50 10.00 -- -103.00 61.00 -90.00 50 8 \w -66.00 -30.00 0.50 10.00 -- -103.00 61.00-180.00 72 9 \w -65.00 -30.00 0.50 10.00 -- -103.00 61.00 90.00 70 10 \w -69.00 -44.00 0.50 10.00 -- -103.00 61.00 150.00 50 11 \w 89.00 174.00 0.50 10.00 -- 101.75 40.00 -20.00 170 12 \w 34.00 72.00 0.50 10.00 -- 101.75 -61.00 -90.00 76 13 \w 31.00 80.00 0.50 10.00 -- 101.75 -94.00 30.00 98 14 \w 48.00 107.00 0.50 10.00 -- 101.75 -77.00-150.00 118 15 \w 29.00 65.00 0.50 10.00 -- 101.75 -61.00-180.00 72 16 \w 102.00 166.00 0.50 10.00 -- 101.75 61.00 -90.00 128 17 \w 29.00 83.00 0.50 10.00 -- 101.75 -94.00-150.00 108 18 \w 89.00 150.00 0.50 10.00 -- 101.75 45.00 -90.00 122 19 \w -114.00 -34.00 0.50 0.50 -- -46.11 -40.00-174.00 160 20 \w -32.00 -7.00 0.50 0.50 -- -46.11 40.00 -20.00 50 21 \w -23.00 17.00 0.50 0.50 -- 46.11 -40.00-174.00 80 22 \w 37.00 112.00 0.50 0.50 -- 46.11 40.00 -20.00 150 23 \w -23.00 24.00 0.50 0.50 -- -46.11 19.00 -30.00 94 24 \w -27.00 28.00 0.50 0.50 -- 46.11 -19.00 30.00 110 ; _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 0.0056491000 _diffrn_orient_matrix_UB_12 0.0069721000 _diffrn_orient_matrix_UB_13 0.0531439000 _diffrn_orient_matrix_UB_21 0.0393653000 _diffrn_orient_matrix_UB_22 0.0507769000 _diffrn_orient_matrix_UB_23 -0.0000794000 _diffrn_orient_matrix_UB_31 -0.0230221000 _diffrn_orient_matrix_UB_32 0.0883983000 _diffrn_orient_matrix_UB_33 -0.0041088000 _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 0.1134 _diffrn_reflns_av_unetI/netI 0.0853 _diffrn_reflns_Laue_measured_fraction_full 0.984 _diffrn_reflns_Laue_measured_fraction_max 0.983 _diffrn_reflns_limit_h_max 40 _diffrn_reflns_limit_h_min -40 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_l_max 35 _diffrn_reflns_limit_l_min -35 _diffrn_reflns_number 43344 _diffrn_reflns_point_group_measured_fraction_full 0.984 _diffrn_reflns_point_group_measured_fraction_max 0.983 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 68.250 _diffrn_reflns_theta_min 2.635 _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 20.990 _exptl_absorpt_correction_T_max 0.337 _exptl_absorpt_correction_T_min 0.088 _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 1.420 _exptl_crystal_description block _exptl_crystal_F_000 5856 _exptl_crystal_size_max 0.17 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.07 _refine_diff_density_max 0.968 _refine_diff_density_min -0.792 _refine_diff_density_rms 0.156 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.266 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 418 _refine_ls_number_reflns 13329 _refine_ls_number_restraints 72 _refine_ls_restrained_S_all 1.264 _refine_ls_R_factor_all 0.1738 _refine_ls_R_factor_gt 0.1223 _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 0.3725 _refine_ls_wR_factor_ref 0.4221 _reflns_Friedel_coverage 0.000 _reflns_number_gt 6347 _reflns_number_total 13329 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file lt5068.cif _cod_data_source_block 4_10_24a _cod_database_code 1571831 _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 0.321 _shelx_estimated_absorpt_t_min 0.125 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups 2. Restrained distances I401-Zn41 \\sim I301-Zn31 with sigma of 0.02 I402-Zn41 \\sim I302-Zn31 with sigma of 0.02 Zn41-N301 \\sim Zn31-N301 with sigma of 0.02 I401-I402 \\sim I301-I302 with sigma of 0.04 I401-N301 \\sim I301-N301 with sigma of 0.04 I402-N301 \\sim I302-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 I303-I304 \\sim I403-I404 with sigma of 0.04 I305-Zn33 \\sim I405-Zn43 with sigma of 0.02 I306-Zn33 \\sim I406-Zn43 with sigma of 0.02 Zn33-N306 \\sim Zn43-N306 with sigma of 0.02 I305-I306 \\sim I405-I406 with sigma of 0.04 I305-N306 \\sim I405-N306 with sigma of 0.04 I306-N306 \\sim I406-N306 with sigma of 0.04 Zn41-N301 \\sim Zn41-N401 with sigma of 0.02 Zn32-N305 \\sim Zn32-N405 with sigma of 0.02 Zn33-N306 \\sim Zn33-N406 with sigma of 0.02 N302-C308 \\sim N402-C408 with sigma of 0.02 N302-C306 \\sim N402-C406 with sigma of 0.02 N304-C308 \\sim N404-C408 with sigma of 0.02 N304-C307 \\sim N404-C407 with sigma of 0.02 N301-C301 \\sim N401-C401 with sigma of 0.02 N301-C305 \\sim N401-C405 with sigma of 0.02 N301-Zn31 \\sim N401-Zn31 with sigma of 0.02 N303-C307 \\sim N403-C407 with sigma of 0.02 N303-C306 \\sim N403-C406 with sigma of 0.02 C313-C309 \\sim C413-C409 with sigma of 0.02 C313-C312 \\sim C413-C412 with sigma of 0.02 C308-C316 \\sim C408-C416 with sigma of 0.02 C307-C309 \\sim C407-C409 with sigma of 0.02 C306-C303 \\sim C406-C403 with sigma of 0.02 C309-C310 \\sim C409-C410 with sigma of 0.02 C303-C302 \\sim C403-C402 with sigma of 0.02 C303-C304 \\sim C403-C404 with sigma of 0.02 C316-C317 \\sim C416-C417 with sigma of 0.02 C316-C315 \\sim C416-C415 with sigma of 0.02 N306-C318 \\sim N406-C418 with sigma of 0.02 N306-Zn43 \\sim N406-Zn43 with sigma of 0.02 N306-C314 \\sim N406-C414 with sigma of 0.02 C312-N305 \\sim C412-N405 with sigma of 0.02 C302-C301 \\sim C402-C401 with sigma of 0.02 C318-C317 \\sim C418-C417 with sigma of 0.02 C311-C310 \\sim C411-C410 with sigma of 0.02 C311-N305 \\sim C411-N405 with sigma of 0.02 C305-C304 \\sim C405-C404 with sigma of 0.02 Zn42-N305 \\sim Zn42-N405 with sigma of 0.02 C315-C314 \\sim C415-C414 with sigma of 0.02 Zn41-C301 \\sim Zn41-C401 with sigma of 0.04 Zn41-C305 \\sim Zn41-C405 with sigma of 0.04 Zn32-C312 \\sim Zn32-C412 with sigma of 0.04 Zn32-C311 \\sim Zn32-C411 with sigma of 0.04 Zn33-C318 \\sim Zn33-C418 with sigma of 0.04 Zn33-C314 \\sim Zn33-C414 with sigma of 0.04 N302-N304 \\sim N402-N404 with sigma of 0.04 N302-N303 \\sim N402-N403 with sigma of 0.04 N302-C303 \\sim N402-C403 with sigma of 0.04 N302-C316 \\sim N402-C416 with sigma of 0.04 N304-N303 \\sim N404-N403 with sigma of 0.04 N304-C309 \\sim N404-C409 with sigma of 0.04 N304-C316 \\sim N404-C416 with sigma of 0.04 N301-C302 \\sim N401-C402 with sigma of 0.04 N301-C304 \\sim N401-C404 with sigma of 0.04 N303-C309 \\sim N403-C409 with sigma of 0.04 N303-C303 \\sim N403-C403 with sigma of 0.04 C313-C307 \\sim C413-C407 with sigma of 0.04 C313-C310 \\sim C413-C410 with sigma of 0.04 C313-N305 \\sim C413-N405 with sigma of 0.04 C308-C307 \\sim C408-C407 with sigma of 0.04 C308-C306 \\sim C408-C406 with sigma of 0.04 C308-C317 \\sim C408-C417 with sigma of 0.04 C308-C315 \\sim C408-C415 with sigma of 0.04 C307-C306 \\sim C407-C406 with sigma of 0.04 C307-C310 \\sim C407-C410 with sigma of 0.04 C306-C302 \\sim C406-C402 with sigma of 0.04 C306-C304 \\sim C406-C404 with sigma of 0.04 C309-C312 \\sim C409-C412 with sigma of 0.04 C309-C311 \\sim C409-C411 with sigma of 0.04 C303-C301 \\sim C403-C401 with sigma of 0.04 C303-C305 \\sim C403-C405 with sigma of 0.04 C316-C318 \\sim C416-C418 with sigma of 0.04 C316-C314 \\sim C416-C414 with sigma of 0.04 N306-C317 \\sim N406-C417 with sigma of 0.04 N306-C315 \\sim N406-C415 with sigma of 0.04 C312-C311 \\sim C412-C411 with sigma of 0.04 C312-Zn42 \\sim C412-Zn42 with sigma of 0.04 C302-C304 \\sim C402-C404 with sigma of 0.04 C318-Zn43 \\sim C418-Zn43 with sigma of 0.04 C318-C314 \\sim C418-C414 with sigma of 0.04 C301-C305 \\sim C401-C405 with sigma of 0.04 C301-Zn31 \\sim C401-Zn31 with sigma of 0.04 C317-C315 \\sim C417-C415 with sigma of 0.04 C311-Zn42 \\sim C411-Zn42 with sigma of 0.04 C310-N305 \\sim C410-N405 with sigma of 0.04 C305-Zn31 \\sim C405-Zn31 with sigma of 0.04 Zn43-C314 \\sim Zn43-C414 with sigma of 0.04 3. Uiso/Uaniso restraints and constraints Uanis(N301) = Uanis(C303) = Uanis(C302) = Uanis(C301) = Uanis(C305) = Uanis(C304) = Uanis(N401) = Uanis(C403) = Uanis(C402) = Uanis(C401) = Uanis(C405) = Uanis(C404) Uanis(N302) = Uanis(N304) = Uanis(N303) = Uanis(C308) = Uanis(C307) = Uanis(C306) = Uanis(N402) = Uanis(N404) = Uanis(N403) = Uanis(C408) = Uanis(C407) = Uanis(C406) Uanis(C313) = Uanis(C309) = Uanis(C312) = Uanis(C311) = Uanis(C310) = Uanis(N305) = Uanis(C413) = Uanis(C409) = Uanis(C412) = Uanis(C411) = Uanis(C410) = Uanis(N405) Uanis(C316) = Uanis(N306) = Uanis(C318) = Uanis(C317) = Uanis(C315) = Uanis(C314) = Uanis(C416) = Uanis(N406) = Uanis(C418) = Uanis(C417) = Uanis(C415) = Uanis(C414) Uanis(C321) = Uanis(C322) = Uanis(C323) = Uanis(N307) = Uanis(C319) = Uanis(C320) Uanis(N309) = Uanis(N308) = Uanis(N310) = Uanis(C325) = Uanis(C324) = Uanis(C326) Uanis(C334) = Uanis(C335) = Uanis(C336) = Uanis(C333) = Uanis(N312) = Uanis(C332) Uanis(N311) = Uanis(C327) = Uanis(C331) = Uanis(C330) = Uanis(C328) = Uanis(C329) 4. Others Sof(I301)=Sof(Zn31)=Sof(I302)=1-FVAR(1) Sof(I401)=Sof(I402)=Sof(Zn41)=FVAR(1) Sof(I406)=Sof(Zn43)=Sof(I405)=1-FVAR(2) Sof(I305)=Sof(I306)=Sof(Zn33)=FVAR(2) Sof(N402)=Sof(N404)=Sof(N401)=Sof(N403)=Sof(C413)=Sof(H413)=Sof(C408)= Sof(C407)=Sof(C406)=Sof(C409)=Sof(C403)=Sof(C416)=Sof(N406)=Sof(C412)= Sof(H412)=Sof(C402)=Sof(H402)=Sof(C418)=Sof(H418)=Sof(C401)=Sof(H401)= Sof(C417)=Sof(H417)=Sof(C411)=Sof(H411)=Sof(C410)=Sof(H410)=Sof(C405)= Sof(H405)=Sof(C404)=Sof(H404)=Sof(N405)=Sof(C415)=Sof(H415)=Sof(C414)= Sof(H414)=1-FVAR(3) Sof(N302)=Sof(N304)=Sof(N301)=Sof(N303)=Sof(C313)=Sof(H313)=Sof(C308)= Sof(C307)=Sof(C306)=Sof(C309)=Sof(C303)=Sof(C316)=Sof(N306)=Sof(C312)= Sof(H312)=Sof(C302)=Sof(H302)=Sof(C318)=Sof(H318)=Sof(C301)=Sof(H301)= Sof(C317)=Sof(H317)=Sof(C311)=Sof(H311)=Sof(C310)=Sof(H310)=Sof(C305)= Sof(H305)=Sof(C304)=Sof(H304)=Sof(N305)=Sof(C315)=Sof(H315)=Sof(C314)= Sof(H314)=FVAR(3) Fixed Sof: I303(0.489) I304(0.489) Zn32(0.489) I403(0.511) Zn42(0.511) I404(0.511) 5.a Aromatic/amide H refined with riding coordinates: C331(H331), C313(H313), C322(H322), C323(H323), C319(H319), C320(H320), C330(H330), C312(H312), C302(H302), C328(H328), C318(H318), C301(H301), C317(H317), C311(H311), C310(H310), C305(H305), C304(H304), C335(H335), C336(H336), C333(H333), C329(H329), C315(H315), C314(H314), C332(H332), C413(H413), C412(H412), C402(H402), C418(H418), C401(H401), C417(H417), C411(H411), C410(H410), C405(H405), C404(H404), C415(H415), C414(H414) 5.b Fitted hexagon refined as free rotating group: C321(C322,C323,N307,C319,C320) ; _smtbx_masks_void_probe_radius 1.2 _smtbx_masks_void_truncation_radius 1.2 _shelx_res_file ; TITL 2022ncs7057_r1_rc1_a.res in C2/c 2022ncs7057_r1_rc1.res created by SHELXL-2016/6 at 13:23:19 on 29-Jan-2024 REM Old TITL 2022ncs7057_r1_rc1_a.res in C2/c REM SHELXT solution in C2/c REM R1 0.607, Rweak 0.075, Alpha 0.109, Orientation as input REM Formula found by SHELXT: C29 N11 O5 Zn7 I2 CELL 1.54184 33.994 15.064 29.2948 90 99.334 90 ZERR 8 0.0047 0.0007 0.005 0 0.015 0 LATT 7 SYMM -X,+Y,0.5-Z SFAC C H I N Zn UNIT 288 192 48 96 24 SADI I401 Zn41 I301 Zn31 SADI I402 Zn41 I302 Zn31 SADI Zn41 N301 Zn31 N301 SADI 0.04 I401 I402 I301 I302 SADI 0.04 I401 N301 I301 N301 SADI 0.04 I402 N301 I302 N301 SADI I303 Zn32 I403 Zn42 SADI I304 Zn32 I404 Zn42 SADI 0.04 I303 I304 I403 I404 SADI I305 Zn33 I405 Zn43 SADI I306 Zn33 I406 Zn43 SADI Zn33 N306 Zn43 N306 SADI 0.04 I305 I306 I405 I406 SADI 0.04 I305 N306 I405 N306 SADI 0.04 I306 N306 I406 N306 SADI Zn41 N301 Zn41 N401 SADI Zn32 N305 Zn32 N405 SADI Zn33 N306 Zn33 N406 SADI N302 C308 N402 C408 SADI N302 C306 N402 C406 SADI N304 C308 N404 C408 SADI N304 C307 N404 C407 SADI N301 C301 N401 C401 SADI N301 C305 N401 C405 SADI N301 Zn31 N401 Zn31 SADI N303 C307 N403 C407 SADI N303 C306 N403 C406 SADI C313 C309 C413 C409 SADI C313 C312 C413 C412 SADI C308 C316 C408 C416 SADI C307 C309 C407 C409 SADI C306 C303 C406 C403 SADI C309 C310 C409 C410 SADI C303 C302 C403 C402 SADI C303 C304 C403 C404 SADI C316 C317 C416 C417 SADI C316 C315 C416 C415 SADI N306 C318 N406 C418 SADI N306 Zn43 N406 Zn43 SADI N306 C314 N406 C414 SADI C312 N305 C412 N405 SADI C302 C301 C402 C401 SADI C318 C317 C418 C417 SADI C311 C310 C411 C410 SADI C311 N305 C411 N405 SADI C305 C304 C405 C404 SADI Zn42 N305 Zn42 N405 SADI C315 C314 C415 C414 SADI 0.04 Zn41 C301 Zn41 C401 SADI 0.04 Zn41 C305 Zn41 C405 SADI 0.04 Zn32 C312 Zn32 C412 SADI 0.04 Zn32 C311 Zn32 C411 SADI 0.04 Zn33 C318 Zn33 C418 SADI 0.04 Zn33 C314 Zn33 C414 SADI 0.04 N302 N304 N402 N404 SADI 0.04 N302 N303 N402 N403 SADI 0.04 N302 C303 N402 C403 SADI 0.04 N302 C316 N402 C416 SADI 0.04 N304 N303 N404 N403 SADI 0.04 N304 C309 N404 C409 SADI 0.04 N304 C316 N404 C416 SADI 0.04 N301 C302 N401 C402 SADI 0.04 N301 C304 N401 C404 SADI 0.04 N303 C309 N403 C409 SADI 0.04 N303 C303 N403 C403 SADI 0.04 C313 C307 C413 C407 SADI 0.04 C313 C310 C413 C410 SADI 0.04 C313 N305 C413 N405 SADI 0.04 C308 C307 C408 C407 SADI 0.04 C308 C306 C408 C406 SADI 0.04 C308 C317 C408 C417 SADI 0.04 C308 C315 C408 C415 SADI 0.04 C307 C306 C407 C406 SADI 0.04 C307 C310 C407 C410 SADI 0.04 C306 C302 C406 C402 SADI 0.04 C306 C304 C406 C404 SADI 0.04 C309 C312 C409 C412 SADI 0.04 C309 C311 C409 C411 SADI 0.04 C303 C301 C403 C401 SADI 0.04 C303 C305 C403 C405 SADI 0.04 C316 C318 C416 C418 SADI 0.04 C316 C314 C416 C414 SADI 0.04 N306 C317 N406 C417 SADI 0.04 N306 C315 N406 C415 SADI 0.04 C312 C311 C412 C411 SADI 0.04 C312 Zn42 C412 Zn42 SADI 0.04 C302 C304 C402 C404 SADI 0.04 C318 Zn43 C418 Zn43 SADI 0.04 C318 C314 C418 C414 SADI 0.04 C301 C305 C401 C405 SADI 0.04 C301 Zn31 C401 Zn31 SADI 0.04 C317 C315 C417 C415 SADI 0.04 C311 Zn42 C411 Zn42 SADI 0.04 C310 N305 C410 N405 SADI 0.04 C305 Zn31 C405 Zn31 SADI 0.04 Zn43 C314 Zn43 C414 EADP N301 C303 C302 C301 C305 C304 N401 C403 C402 C401 C405 C404 EADP N302 N304 N303 C308 C307 C306 N402 N404 N403 C408 C407 C406 EADP C313 C309 C312 C311 C310 N305 C413 C409 C412 C411 C410 N405 EADP C316 N306 C318 C317 C315 C314 C416 N406 C418 C417 C415 C414 EADP C321 C322 C323 N307 C319 C320 EADP N309 N308 N310 C325 C324 C326 EADP C334 C335 C336 C333 N312 C332 EADP N311 C327 C331 C330 C328 C329 L.S. 20 0 0 PLAN 99 SIZE 0.07 0.15 0.17 TEMP -173(2) CONF BOND $H list 4 MORE -1 fmap 2 53 ABIN ACTA REM REM REM WGHT 0.200000 FVAR 0.06465 0.27494 0.56524 0.50491 PART 2 I401 3 0.618349 -0.234858 0.054651 21.00000 0.11813 0.06626 = 0.10900 0.01820 0.02130 0.02544 I402 3 0.525510 -0.163076 0.143466 21.00000 0.08288 0.08759 = 0.07706 0.00537 -0.00473 -0.01404 PART 1 I303 3 0.870417 -0.236153 0.445550 10.48900 0.24678 0.07770 = 0.40007 0.01366 -0.24295 -0.00067 PART 2 ZN41 5 0.578362 -0.125353 0.095616 21.00000 0.07762 0.05082 = 0.06003 0.00378 -0.00686 -0.01481 PART 1 I305 3 0.626482 0.655018 0.192461 31.00000 0.27437 0.07516 = 0.16945 0.02050 -0.04904 0.02693 I306 3 0.731306 0.728218 0.297906 31.00000 0.20000 0.06848 = 0.26801 -0.04927 0.00119 -0.02734 I304 3 0.831237 -0.034862 0.546886 10.48900 0.16607 0.24741 = 0.29339 0.15402 -0.04417 -0.00597 ZN32 5 0.856890 -0.080749 0.473565 10.48900 0.14422 0.10529 = 0.23515 0.04183 -0.10565 -0.01460 ZN33 5 0.669447 0.637313 0.271430 31.00000 0.18899 0.04525 = 0.17916 -0.00752 -0.04383 0.00660 PART 0 N311 4 0.413660 0.482258 0.462420 11.00000 0.16883 0.08122 = 0.27721 -0.00543 -0.13318 -0.00871 N309 4 0.531370 0.645426 0.421476 11.00000 0.16582 0.06846 = 0.16429 -0.01040 -0.09467 0.01918 N308 4 0.563067 0.780575 0.443179 11.00000 0.16582 0.06846 = 0.16429 -0.01040 -0.09467 0.01918 PART 1 N302 4 0.674737 0.174027 0.257344 41.00000 0.07273 0.04626 = 0.17382 0.02047 -0.04787 -0.03032 N304 4 0.724657 0.181616 0.322187 41.00000 0.07273 0.04626 = 0.17382 0.02047 -0.04787 -0.03032 N301 4 0.613213 -0.058345 0.147902 41.00000 0.11821 0.03676 = 0.19120 0.01938 -0.08460 -0.03202 N303 4 0.711131 0.047139 0.283512 41.00000 0.07273 0.04626 = 0.17382 0.02047 -0.04787 -0.03032 PART 0 N310 4 0.512155 0.735824 0.479567 11.00000 0.16582 0.06846 = 0.16429 -0.01040 -0.09467 0.01918 C325 1 0.509423 0.662670 0.454102 11.00000 0.16582 0.06846 = 0.16429 -0.01040 -0.09467 0.01918 C327 1 0.476989 0.599691 0.456714 11.00000 0.16883 0.08122 = 0.27721 -0.00543 -0.13318 -0.00871 C331 1 0.459785 0.595025 0.492421 11.00000 0.16883 0.08122 = 0.27721 -0.00543 -0.13318 -0.00871 AFIX 43 H331 2 0.468670 0.632859 0.517960 11.00000 -1.20000 AFIX 0 PART 1 C313 1 0.785034 0.105898 0.387008 41.00000 0.14679 0.06188 = 0.24707 0.01267 -0.12045 -0.01470 AFIX 43 H313 2 0.779644 0.166734 0.391902 41.00000 -1.20000 AFIX 0 PART 0 C324 1 0.560703 0.706196 0.416601 11.00000 0.16582 0.06846 = 0.16429 -0.01040 -0.09467 0.01918 PART 1 C308 1 0.694396 0.223186 0.293211 41.00000 0.07273 0.04626 = 0.17382 0.02047 -0.04787 -0.03032 C307 1 0.729750 0.097939 0.319597 41.00000 0.07273 0.04626 = 0.17382 0.02047 -0.04787 -0.03032 C306 1 0.684010 0.086850 0.256067 41.00000 0.07273 0.04626 = 0.17382 0.02047 -0.04787 -0.03032 C309 1 0.762553 0.059979 0.349491 41.00000 0.14679 0.06188 = 0.24707 0.01267 -0.12045 -0.01470 C303 1 0.660021 0.035777 0.218215 41.00000 0.11821 0.03676 = 0.19120 0.01938 -0.08460 -0.03202 C316 1 0.694581 0.322130 0.284054 41.00000 0.17559 0.05654 = 0.17901 -0.00866 -0.07019 0.00512 PART 0 AFIX 66 C321 1 0.586262 0.689104 0.384314 11.00000 0.27342 0.08976 = 0.19726 -0.01818 0.00411 0.00928 C322 1 0.620691 0.739519 0.385772 11.00000 0.27342 0.08976 = 0.19726 -0.01818 0.00411 0.00928 AFIX 43 H322 2 0.626414 0.785777 0.407894 11.00000 -1.20000 AFIX 65 C323 1 0.646745 0.722251 0.354864 11.00000 0.27342 0.08976 = 0.19726 -0.01818 0.00411 0.00928 AFIX 43 H323 2 0.670275 0.756707 0.355862 11.00000 -1.20000 AFIX 65 N307 4 0.638371 0.654567 0.322497 11.00000 0.27342 0.08976 = 0.19726 -0.01818 0.00411 0.00928 C319 1 0.603943 0.604152 0.321038 11.00000 0.27342 0.08976 = 0.19726 -0.01818 0.00411 0.00928 AFIX 43 H319 2 0.598220 0.557893 0.298916 11.00000 -1.20000 AFIX 65 C320 1 0.577889 0.621419 0.351946 11.00000 0.27342 0.08976 = 0.19726 -0.01818 0.00411 0.00928 AFIX 43 H320 2 0.554359 0.586962 0.350948 11.00000 -1.20000 AFIX 0 C330 1 0.429662 0.538661 0.495106 11.00000 0.16883 0.08122 = 0.27721 -0.00543 -0.13318 -0.00871 AFIX 43 H330 2 0.418763 0.539139 0.522985 11.00000 -1.20000 AFIX 0 PART 1 N306 4 0.675593 0.498019 0.278782 41.00000 0.17559 0.05654 = 0.17901 -0.00866 -0.07019 0.00512 C312 1 0.814135 0.063917 0.415966 41.00000 0.14679 0.06188 = 0.24707 0.01267 -0.12045 -0.01470 AFIX 43 H312 2 0.833681 0.099487 0.434347 41.00000 -1.20000 AFIX 0 C302 1 0.665445 -0.051388 0.212784 41.00000 0.11821 0.03676 = 0.19120 0.01938 -0.08460 -0.03202 AFIX 43 H302 2 0.684843 -0.081021 0.234493 41.00000 -1.20000 AFIX 0 PART 0 C328 1 0.464919 0.546405 0.422170 11.00000 0.16883 0.08122 = 0.27721 -0.00543 -0.13318 -0.00871 AFIX 43 H328 2 0.477251 0.546225 0.395298 11.00000 -1.20000 AFIX 0 PART 1 C318 1 0.707578 0.471656 0.308558 41.00000 0.17559 0.05654 = 0.17901 -0.00866 -0.07019 0.00512 AFIX 43 H318 2 0.722331 0.513340 0.328851 41.00000 -1.20000 AFIX 0 C301 1 0.643478 -0.102088 0.175917 41.00000 0.11821 0.03676 = 0.19120 0.01938 -0.08460 -0.03202 AFIX 43 H301 2 0.649458 -0.162617 0.171047 41.00000 -1.20000 AFIX 0 C317 1 0.719563 0.379516 0.309695 41.00000 0.17559 0.05654 = 0.17901 -0.00866 -0.07019 0.00512 AFIX 43 H317 2 0.743868 0.360206 0.327631 41.00000 -1.20000 AFIX 0 C311 1 0.796317 -0.071022 0.386523 41.00000 0.14679 0.06188 = 0.24707 0.01267 -0.12045 -0.01470 AFIX 43 H311 2 0.800700 -0.133290 0.386251 41.00000 -1.20000 AFIX 0 C310 1 0.768115 -0.034743 0.351034 41.00000 0.14679 0.06188 = 0.24707 0.01267 -0.12045 -0.01470 AFIX 43 H310 2 0.753035 -0.071982 0.328528 41.00000 -1.20000 AFIX 0 C305 1 0.605461 0.026554 0.155658 41.00000 0.11821 0.03676 = 0.19120 0.01938 -0.08460 -0.03202 AFIX 43 H305 2 0.582831 0.054038 0.137965 41.00000 -1.20000 AFIX 0 C304 1 0.630268 0.076541 0.189717 41.00000 0.11821 0.03676 = 0.19120 0.01938 -0.08460 -0.03202 AFIX 43 H304 2 0.626017 0.138494 0.192527 41.00000 -1.20000 AFIX 0 I301 3 0.613892 -0.238080 0.062468 -21.00000 0.23792 0.05674 = 0.34632 -0.01799 -0.14468 0.00505 ZN31 5 0.576874 -0.126195 0.103334 -21.00000 0.20526 0.06217 = 0.25080 0.01613 -0.15422 -0.00807 I302 3 0.519593 -0.157389 0.145303 -21.00000 0.24865 0.18154 = 0.25648 -0.00776 -0.11893 -0.07492 PART 2 I403 3 0.887555 -0.240954 0.413299 10.51100 0.33242 0.05209 = 0.44366 -0.01316 -0.28238 0.02135 ZN42 5 0.869876 -0.097834 0.451279 10.51100 0.20071 0.06478 = 0.33243 0.05492 -0.19583 -0.03605 I404 3 0.843847 -0.084717 0.527385 10.51100 0.21758 0.22584 = 0.39355 0.15543 -0.17552 -0.06706 PART 1 N305 4 0.817311 -0.023884 0.420521 41.00000 0.14679 0.06188 = 0.24707 0.01267 -0.12045 -0.01470 PART 2 I406 3 0.761030 0.708003 0.335293 -31.00000 0.28226 0.09542 = 0.38710 -0.09238 0.06428 -0.05322 ZN43 5 0.697658 0.644845 0.291926 -31.00000 0.29344 0.05678 = 0.20943 -0.00078 0.01886 0.03288 I405 3 0.666975 0.690680 0.211386 -31.00000 0.50779 0.11464 = 0.22733 0.06423 0.06035 0.12465 PART 0 C334 1 0.545800 0.875850 0.498872 11.00000 0.11891 0.07693 = 0.14910 0.00525 -0.05233 -0.00657 C335 1 0.522414 0.893568 0.532508 11.00000 0.11891 0.07693 = 0.14910 0.00525 -0.05233 -0.00657 AFIX 43 H335 2 0.502032 0.853340 0.537565 11.00000 -1.20000 AFIX 0 C326 1 0.541059 0.794132 0.472526 11.00000 0.16582 0.06846 = 0.16429 -0.01040 -0.09467 0.01918 C336 1 0.529073 0.970739 0.558757 11.00000 0.11891 0.07693 = 0.14910 0.00525 -0.05233 -0.00657 AFIX 43 H336 2 0.512057 0.984119 0.580548 11.00000 -1.20000 AFIX 0 C333 1 0.576542 0.934049 0.491909 11.00000 0.11891 0.07693 = 0.14910 0.00525 -0.05233 -0.00657 AFIX 43 H333 2 0.592829 0.925258 0.468834 11.00000 -1.20000 AFIX 0 C329 1 0.432805 0.488962 0.426242 11.00000 0.16883 0.08122 = 0.27721 -0.00543 -0.13318 -0.00871 AFIX 43 H329 2 0.423947 0.451297 0.400624 11.00000 -1.20000 AFIX 0 N312 4 0.558426 1.025934 0.554198 11.00000 0.11891 0.07693 = 0.14910 0.00525 -0.05233 -0.00657 PART 1 C315 1 0.665319 0.355573 0.254222 41.00000 0.17559 0.05654 = 0.17901 -0.00866 -0.07019 0.00512 AFIX 43 H315 2 0.648355 0.316504 0.234576 41.00000 -1.20000 AFIX 0 C314 1 0.659024 0.438764 0.250861 41.00000 0.17559 0.05654 = 0.17901 -0.00866 -0.07019 0.00512 AFIX 43 H314 2 0.640298 0.458647 0.225261 41.00000 -1.20000 AFIX 0 PART 0 C332 1 0.580983 1.009367 0.523640 11.00000 0.11891 0.07693 = 0.14910 0.00525 -0.05233 -0.00657 AFIX 43 H332 2 0.602184 1.049562 0.521706 11.00000 -1.20000 AFIX 0 PART 2 N402 4 0.687765 0.186763 0.249555 -41.00000 0.07273 0.04626 = 0.17382 0.02047 -0.04787 -0.03032 N404 4 0.738839 0.191627 0.315186 -41.00000 0.07273 0.04626 = 0.17382 0.02047 -0.04787 -0.03032 N401 4 0.620558 -0.042394 0.144176 -41.00000 0.11821 0.03676 = 0.19120 0.01938 -0.08460 -0.03202 N403 4 0.723425 0.059917 0.275040 -41.00000 0.07273 0.04626 = 0.17382 0.02047 -0.04787 -0.03032 C413 1 0.795907 0.099261 0.382292 -41.00000 0.14679 0.06188 = 0.24707 0.01267 -0.12045 -0.01470 AFIX 43 H413 2 0.795970 0.161855 0.386257 -41.00000 -1.20000 AFIX 0 C408 1 0.708801 0.231428 0.285850 -41.00000 0.07273 0.04626 = 0.17382 0.02047 -0.04787 -0.03032 C407 1 0.744448 0.108272 0.310713 -41.00000 0.07273 0.04626 = 0.17382 0.02047 -0.04787 -0.03032 C406 1 0.694867 0.098314 0.249748 -41.00000 0.07273 0.04626 = 0.17382 0.02047 -0.04787 -0.03032 C409 1 0.769243 0.059982 0.345866 -41.00000 0.14679 0.06188 = 0.24707 0.01267 -0.12045 -0.01470 C403 1 0.670804 0.049514 0.211145 -41.00000 0.11821 0.03676 = 0.19120 0.01938 -0.08460 -0.03202 C416 1 0.700599 0.329073 0.288859 -41.00000 0.17559 0.05654 = 0.17901 -0.00866 -0.07019 0.00512 N406 4 0.695328 0.504430 0.286323 -41.00000 0.17559 0.05654 = 0.17901 -0.00866 -0.07019 0.00512 C412 1 0.821333 0.048403 0.411544 -41.00000 0.14679 0.06188 = 0.24707 0.01267 -0.12045 -0.01470 AFIX 43 H412 2 0.833358 0.072891 0.440330 -41.00000 -1.20000 AFIX 0 C402 1 0.677997 -0.036992 0.204760 -41.00000 0.11821 0.03676 = 0.19120 0.01938 -0.08460 -0.03202 AFIX 43 H402 2 0.698814 -0.066499 0.224593 -41.00000 -1.20000 AFIX 0 C418 1 0.718829 0.467866 0.322055 -41.00000 0.17559 0.05654 = 0.17901 -0.00866 -0.07019 0.00512 AFIX 43 H418 2 0.735438 0.503621 0.343941 -41.00000 -1.20000 AFIX 0 C401 1 0.654031 -0.084583 0.167776 -41.00000 0.11821 0.03676 = 0.19120 0.01938 -0.08460 -0.03202 AFIX 43 H401 2 0.660901 -0.143027 0.159766 -41.00000 -1.20000 AFIX 0 C417 1 0.718510 0.373097 0.326777 -41.00000 0.17559 0.05654 = 0.17901 -0.00866 -0.07019 0.00512 AFIX 43 H417 2 0.729995 0.343602 0.354408 -41.00000 -1.20000 AFIX 0 C411 1 0.806960 -0.075957 0.367249 -41.00000 0.14679 0.06188 = 0.24707 0.01267 -0.12045 -0.01470 AFIX 43 H411 2 0.811427 -0.137241 0.362401 -41.00000 -1.20000 AFIX 0 C410 1 0.776033 -0.032936 0.337767 -41.00000 0.14679 0.06188 = 0.24707 0.01267 -0.12045 -0.01470 AFIX 43 H410 2 0.760084 -0.064035 0.313261 -41.00000 -1.20000 AFIX 0 C405 1 0.622302 0.045865 0.140675 -41.00000 0.11821 0.03676 = 0.19120 0.01938 -0.08460 -0.03202 AFIX 43 H405 2 0.608182 0.076676 0.114797 -41.00000 -1.20000 AFIX 0 C404 1 0.646201 0.091178 0.177381 -41.00000 0.11821 0.03676 = 0.19120 0.01938 -0.08460 -0.03202 AFIX 43 H404 2 0.644786 0.154129 0.178200 -41.00000 -1.20000 AFIX 0 N405 4 0.830154 -0.034810 0.401497 -41.00000 0.14679 0.06188 = 0.24707 0.01267 -0.12045 -0.01470 C415 1 0.686452 0.371377 0.250749 -41.00000 0.17559 0.05654 = 0.17901 -0.00866 -0.07019 0.00512 AFIX 43 H415 2 0.679096 0.339551 0.222665 -41.00000 -1.20000 AFIX 0 C414 1 0.682576 0.455474 0.251443 -41.00000 0.17559 0.05654 = 0.17901 -0.00866 -0.07019 0.00512 AFIX 43 H414 2 0.669324 0.483639 0.224218 -41.00000 -1.20000 AFIX 0 HKLF 4 REM 2022ncs7057_r1_rc1_a.res in C2/c REM R1 = 0.1223 for 6347 Fo > 4sig(Fo) and 0.1738 for all 13329 data REM 418 parameters refined using 72 restraints END WGHT 0.2000 0.0000 REM Highest difference peak 0.968, deepest hole -0.792, 1-sigma level 0.156 Q1 1 0.5151 -0.0998 0.1630 11.00000 0.05 0.97 Q2 1 0.8822 -0.2446 0.3788 11.00000 0.05 0.95 Q3 1 0.7290 0.7192 0.2641 11.00000 0.05 0.82 Q4 1 0.6236 -0.1961 0.0845 11.00000 0.05 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standard setting) CELL 1.54184 33.993958 15.063955 29.294829 90.0000 99.3337 90.0000 ZERR 8.00 0.004743 0.000716 0.005015 0.0000 0.0148 0.0000 LATT -7 SYMM -x, y,-z SFAC C H N O Zn I UNIT 576.00 544.00 96.00 48.00 24.00 48.00 SIZE 0.07 0.15 0.17 TREF HKLF 4 END _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 51733 _shelx_fab_file ; -40 0 2 5.5915 -0.6218 -40 0 4 6.0199 -0.4249 -40 0 6 5.6724 -0.8128 -40 0 8 -23.4851 -1.3600 -40 0 10 -16.2640 0.1892 -40 0 12 -10.8921 -0.7768 -40 2 1 -5.3492 -0.2798 -40 2 2 -3.9041 -1.1665 -40 2 3 -2.2218 0.2807 -40 2 4 1.7669 -0.4546 -40 2 5 4.4034 0.1088 -40 2 6 6.5894 -0.6286 -40 2 7 -7.0663 0.3825 -40 2 8 11.3945 -0.3464 -40 2 9 0.1732 -0.2699 -40 2 10 8.5543 -0.4375 -40 2 11 -3.7726 -0.0538 -40 2 12 3.4012 -0.7530 -39 1 1 6.3546 0.2583 -39 1 2 -2.9336 0.3930 -39 1 3 3.2128 0.2110 -39 1 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-1.1183 -0.1424 35 5 0 8.2850 -0.3152 35 5 1 -3.0285 -0.0828 35 5 2 9.3511 -0.2854 35 5 3 0.6966 0.2549 35 5 4 -2.9124 -0.0529 35 5 5 4.3184 -0.0201 35 5 6 -4.5728 -0.9397 35 5 7 6.3170 0.2751 35 5 8 2.3553 -0.0055 35 5 9 2.3840 -0.5195 35 5 10 5.6877 0.0225 35 7 0 1.0608 0.0264 35 7 1 -0.3266 -0.3180 35 7 2 5.4291 -0.3393 35 7 3 3.1542 0.1241 35 7 4 0.5975 0.1558 35 7 5 0.3876 0.2660 35 7 6 -0.5398 -0.9121 35 7 7 2.2810 -0.0408 35 9 0 0.0738 0.0416 36 0 0 -8.9416 -1.8768 36 0 2 5.3679 -1.8658 36 0 4 -7.7526 0.6529 36 0 6 -3.7390 0.3462 36 0 8 -4.6475 0.8957 36 0 10 2.6752 1.9447 36 2 0 5.9844 -0.1108 36 2 1 1.9625 -0.0667 36 2 2 -0.9552 -1.0364 36 2 3 7.2848 0.2238 36 2 4 1.1021 -0.7319 36 2 5 1.0781 0.1858 36 2 6 5.0123 -0.3757 36 2 7 2.3200 0.7475 36 2 8 3.1073 -0.3072 36 2 9 2.1788 0.7580 36 2 10 -4.2147 0.4249 36 2 11 0.5675 -0.4782 36 4 0 -3.1361 0.0557 36 4 1 -7.4090 -0.0066 36 4 2 -5.0953 0.3368 36 4 3 1.1949 -0.2266 36 4 4 -0.0292 0.0615 36 4 5 -4.7200 0.0161 36 4 6 0.6070 -0.1286 36 4 7 6.1614 0.4152 36 4 8 -1.2474 0.2423 36 4 9 3.7992 -0.1964 36 6 0 -6.0752 -0.0677 36 6 1 -2.8656 0.0821 36 6 2 6.4590 0.4403 36 6 3 6.2719 0.4751 36 6 4 5.2996 0.4773 36 6 5 -1.4341 0.1875 36 6 6 -3.9801 0.0116 36 8 0 0.1784 -0.1832 36 8 1 -11.4492 0.0579 37 1 0 2.8707 0.7379 37 1 1 4.6174 -0.6885 37 1 2 -5.4407 0.2429 37 1 3 -4.0446 -0.1523 37 1 4 -1.9359 -0.5043 37 1 5 -1.6948 -0.4814 37 1 6 2.2420 -0.4646 37 1 7 -4.4696 -0.2653 37 1 8 -2.4627 -1.1148 37 1 9 -0.4169 0.9483 37 3 0 -0.1458 0.4174 37 3 1 -5.1880 -0.2426 37 3 2 3.0898 0.5454 37 3 3 3.1197 -0.7178 37 3 4 -1.5959 0.0260 37 3 5 -1.7581 -0.4274 37 3 6 3.7477 0.2946 37 3 7 -0.4589 -0.4385 37 3 8 -4.5412 -0.0362 37 5 0 -6.4441 -0.9292 37 5 1 0.5467 -0.0144 37 5 2 3.6654 0.0212 37 5 3 -3.7155 -0.2507 37 5 4 2.0198 -0.3835 37 5 5 -5.6094 -0.2113 37 5 6 -2.0907 -0.0575 37 7 0 -3.7679 -0.2156 37 7 1 -7.2962 -0.2176 38 0 0 -9.1143 -0.9710 38 0 2 2.5012 0.8710 38 0 4 3.0623 1.3801 38 0 6 0.4637 0.9059 38 2 0 0.3048 0.1119 38 2 1 -5.8033 0.0660 38 2 2 -3.5459 -0.2255 38 2 3 2.6393 0.1218 38 2 4 3.9763 0.6667 38 2 5 -7.6232 0.3182 38 2 6 2.2916 0.6963 38 2 7 -0.2916 0.2333 38 4 0 2.4199 -0.0303 38 4 1 -6.9706 0.6094 38 4 2 3.1892 -0.0011 38 4 3 2.8854 0.2553 38 4 4 0.8969 -0.5975 38 4 5 -1.9942 0.9131 38 6 0 -4.7081 -0.0275 39 1 0 7.2525 -0.3161 39 1 1 3.4780 -0.5629 39 1 2 -2.1555 -0.6792 39 1 3 2.1839 0.2292 39 1 4 -2.2131 -0.9728 39 1 5 2.0591 -0.0983 39 3 0 -4.6435 0.2798 39 3 1 -0.0449 -0.2809 39 3 2 -2.8723 -0.2966 39 3 3 -0.9237 -0.0458 40 0 0 3.1988 0.2935 40 2 0 0.9769 0.1920 0 0 0 0.0 0.0 ; _shelx_fab_checksum 47214 _olex2_date_sample_data_collection 2022-03-10 _olex2_date_sample_submission 2022-03-10 _olex2_submission_original_sample_id 4_10_24a _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 4.119 _oxdiff_exptl_absorpt_empirical_full_min 0.208 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 I401 I 0.6183(2) -0.2349(4) 0.0547(2) 0.097(3) Uani 0.275(13) 1 d D . P A 2 I402 I 0.52551(18) -0.1631(4) 0.14347(17) 0.084(2) Uani 0.275(13) 1 d D . P A 2 I303 I 0.8704(3) -0.2362(4) 0.4456(4) 0.274(6) Uani 0.489 1 d D . P A 1 Zn41 Zn 0.5784(3) -0.1254(6) 0.0956(3) 0.065(3) Uani 0.275(13) 1 d D . P A 2 I305 I 0.62648(16) 0.65502(16) 0.19246(12) 0.1824(19) Uani 0.565(7) 1 d D . P A 1 I306 I 0.73131(14) 0.72822(14) 0.29791(18) 0.1829(19) Uani 0.565(7) 1 d D . P A 1 I304 I 0.8312(2) -0.0349(6) 0.5469(4) 0.245(4) Uani 0.489 1 d D . P A 1 Zn32 Zn 0.8569(5) -0.0807(8) 0.4736(6) 0.177(5) Uani 0.489 1 d D . P A 1 Zn33 Zn 0.6694(2) 0.6373(2) 0.2714(2) 0.146(2) Uani 0.565(7) 1 d D . P A 1 N311 N 0.4137(7) 0.4823(10) 0.4624(10) 0.195(7) Uani 1 1 d . . . . . N309 N 0.5314(5) 0.6454(7) 0.4215(6) 0.146(4) Uani 1 1 d . . . . . N308 N 0.5631(5) 0.7806(8) 0.4432(6) 0.146(4) Uani 1 1 d . . . . . N302 N 0.6747(7) 0.1740(11) 0.2573(10) 0.105(5) Uani 0.505(12) 1 d D . P A 1 N304 N 0.7247(7) 0.1816(11) 0.3222(10) 0.105(5) Uani 0.505(12) 1 d D . P A 1 N301 N 0.6132(9) -0.0583(11) 0.1479(13) 0.128(5) Uani 0.505(12) 1 d D . P A 1 N303 N 0.7111(7) 0.0471(11) 0.2835(10) 0.105(5) Uani 0.505(12) 1 d D . P A 1 N310 N 0.5122(5) 0.7358(7) 0.4796(6) 0.146(4) Uani 1 1 d . . . . . C325 C 0.5094(7) 0.6627(9) 0.4541(8) 0.146(4) Uani 1 1 d . . . . . C327 C 0.4770(8) 0.5997(13) 0.4567(12) 0.195(7) Uani 1 1 d . . . . . C331 C 0.4598(8) 0.5950(13) 0.4924(11) 0.195(7) Uani 1 1 d . . . . . H331 H 0.468670 0.632859 0.517960 0.233 Uiso 1 1 calc R U . . . C313 C 0.7850(16) 0.1059(17) 0.3870(19) 0.169(9) Uani 0.505(12) 1 d D . P A 1 H313 H 0.779644 0.166734 0.391902 0.203 Uiso 0.505(12) 1 calc R U P A 1 C324 C 0.5607(6) 0.7062(9) 0.4166(7) 0.146(4) Uani 1 1 d . . . . . C308 C 0.6944(8) 0.2232(11) 0.2932(11) 0.105(5) Uani 0.505(12) 1 d D . P A 1 C307 C 0.7298(8) 0.0979(12) 0.3196(11) 0.105(5) Uani 0.505(12) 1 d D . P A 1 C306 C 0.6840(8) 0.0868(11) 0.2561(11) 0.105(5) Uani 0.505(12) 1 d D . P A 1 C309 C 0.763(2) 0.0600(18) 0.349(2) 0.169(9) Uani 0.505(12) 1 d D . P A 1 C303 C 0.6600(9) 0.0358(12) 0.2182(12) 0.128(5) Uani 0.505(12) 1 d D . P A 1 C316 C 0.695(2) 0.3221(12) 0.284(2) 0.148(5) Uani 0.505(12) 1 d D . P A 1 C321 C 0.5863(6) 0.6891(10) 0.3843(6) 0.191(5) Uani 1 1 d G . . . . C322 C 0.6207(6) 0.7395(9) 0.3858(6) 0.191(5) Uani 1 1 d G . . . . H322 H 0.626414 0.785777 0.407894 0.229 Uiso 1 1 calc R U . . . C323 C 0.6467(5) 0.7223(8) 0.3549(7) 0.191(5) Uani 1 1 d G . . . . H323 H 0.670275 0.756707 0.355862 0.229 Uiso 1 1 calc R U . . . N307 N 0.6384(6) 0.6546(9) 0.3225(6) 0.191(5) Uani 1 1 d G . . . . C319 C 0.6039(6) 0.6042(8) 0.3210(6) 0.191(5) Uani 1 1 d G . . . . H319 H 0.598220 0.557893 0.298916 0.229 Uiso 1 1 calc R U . . . C320 C 0.5779(5) 0.6214(9) 0.3519(7) 0.191(5) Uani 1 1 d G . . . . H320 H 0.554359 0.586962 0.350948 0.229 Uiso 1 1 calc R U . . . C330 C 0.4297(7) 0.5387(11) 0.4951(11) 0.195(7) Uani 1 1 d . . . . . H330 H 0.418763 0.539139 0.522985 0.233 Uiso 1 1 calc R U . . . N306 N 0.6756(12) 0.4980(13) 0.2788(13) 0.148(5) Uani 0.505(12) 1 d D . P A 1 C312 C 0.8141(19) 0.0639(18) 0.416(2) 0.169(9) Uani 0.505(12) 1 d D . P A 1 H312 H 0.833681 0.099487 0.434347 0.203 Uiso 0.505(12) 1 calc R U P A 1 C302 C 0.6654(9) -0.0514(12) 0.2128(13) 0.128(5) Uani 0.505(12) 1 d D . P A 1 H302 H 0.684843 -0.081021 0.234493 0.153 Uiso 0.505(12) 1 calc R U P A 1 C328 C 0.4649(7) 0.5464(11) 0.4222(11) 0.195(7) Uani 1 1 d . . . . . H328 H 0.477251 0.546225 0.395298 0.233 Uiso 1 1 calc R U . . . C318 C 0.7076(15) 0.4717(15) 0.3086(17) 0.148(5) Uani 0.505(12) 1 d D . P A 1 H318 H 0.722331 0.513340 0.328851 0.178 Uiso 0.505(12) 1 calc R U P A 1 C301 C 0.6435(9) -0.1021(13) 0.1759(12) 0.128(5) Uani 0.505(12) 1 d D . P A 1 H301 H 0.649458 -0.162617 0.171047 0.153 Uiso 0.505(12) 1 calc R U P A 1 C317 C 0.7196(15) 0.3795(14) 0.3097(16) 0.148(5) Uani 0.505(12) 1 d D . P A 1 H317 H 0.743868 0.360206 0.327631 0.178 Uiso 0.505(12) 1 calc R U P A 1 C311 C 0.7963(15) -0.0710(17) 0.3865(17) 0.169(9) Uani 0.505(12) 1 d D . P A 1 H311 H 0.800700 -0.133290 0.386251 0.203 Uiso 0.505(12) 1 calc R U P A 1 C310 C 0.7681(16) -0.0347(16) 0.3510(18) 0.169(9) Uani 0.505(12) 1 d D . P A 1 H310 H 0.753035 -0.071982 0.328528 0.203 Uiso 0.505(12) 1 calc R U P A 1 C305 C 0.6055(10) 0.0266(13) 0.1557(12) 0.128(5) Uani 0.505(12) 1 d D . P A 1 H305 H 0.582831 0.054038 0.137965 0.153 Uiso 0.505(12) 1 calc R U P A 1 C304 C 0.6303(9) 0.0765(13) 0.1897(12) 0.128(5) Uani 0.505(12) 1 d D . P A 1 H304 H 0.626017 0.138494 0.192527 0.153 Uiso 0.505(12) 1 calc R U P A 1 I301 I 0.61389(17) -0.23808(19) 0.0625(3) 0.235(4) Uani 0.725(13) 1 d D . P A 1 Zn31 Zn 0.5769(2) -0.1262(4) 0.1033(3) 0.194(5) Uani 0.725(13) 1 d D . P A 1 I302 I 0.5196(2) -0.1574(4) 0.1453(2) 0.247(4) Uani 0.725(13) 1 d D . P A 1 I403 I 0.8876(3) -0.2410(3) 0.4133(4) 0.314(8) Uani 0.511 1 d D . P A 2 Zn42 Zn 0.8699(4) -0.0978(6) 0.4513(6) 0.226(8) Uani 0.511 1 d D . P A 2 I404 I 0.8438(3) -0.0847(5) 0.5274(4) 0.304(7) Uani 0.511 1 d D . P A 2 N305 N 0.8173(12) -0.0239(16) 0.4205(14) 0.169(9) Uani 0.505(12) 1 d D . P A 1 I406 I 0.7610(3) 0.7080(3) 0.3353(4) 0.254(5) Uani 0.435(7) 1 d D . P A 2 Zn43 Zn 0.6977(4) 0.6448(4) 0.2919(4) 0.189(5) Uani 0.435(7) 1 d D . P A 2 I405 I 0.6670(4) 0.6907(4) 0.2114(3) 0.283(7) Uani 0.435(7) 1 d D . P A 2 C334 C 0.5458(6) 0.8758(9) 0.4989(7) 0.123(3) Uani 1 1 d . . . . . C335 C 0.5224(6) 0.8936(9) 0.5325(7) 0.123(3) Uani 1 1 d . . . . . H335 H 0.502032 0.853340 0.537565 0.148 Uiso 1 1 calc R U . . . C326 C 0.5411(7) 0.7941(9) 0.4725(8) 0.146(4) Uani 1 1 d . . . . . C336 C 0.5291(5) 0.9707(9) 0.5588(7) 0.123(3) Uani 1 1 d . . . . . H336 H 0.512057 0.984119 0.580548 0.148 Uiso 1 1 calc R U . . . C333 C 0.5765(5) 0.9340(9) 0.4919(7) 0.123(3) Uani 1 1 d . . . . . H333 H 0.592829 0.925258 0.468834 0.148 Uiso 1 1 calc R U . . . C329 C 0.4328(8) 0.4890(13) 0.4262(12) 0.195(7) Uani 1 1 d . . . . . H329 H 0.423947 0.451297 0.400624 0.233 Uiso 1 1 calc R U . . . N312 N 0.5584(5) 1.0259(8) 0.5542(6) 0.123(3) Uani 1 1 d . . . . . C315 C 0.6653(14) 0.3556(14) 0.2542(14) 0.148(5) Uani 0.505(12) 1 d D . P A 1 H315 H 0.648355 0.316504 0.234576 0.178 Uiso 0.505(12) 1 calc R U P A 1 C314 C 0.6590(14) 0.4388(15) 0.2509(14) 0.148(5) Uani 0.505(12) 1 d D . P A 1 H314 H 0.640298 0.458647 0.225261 0.178 Uiso 0.505(12) 1 calc R U P A 1 C332 C 0.5810(6) 1.0094(9) 0.5236(7) 0.123(3) Uani 1 1 d . . . . . H332 H 0.602184 1.049562 0.521706 0.148 Uiso 1 1 calc R U . . . N402 N 0.6878(7) 0.1868(11) 0.2496(10) 0.105(5) Uani 0.495(12) 1 d D . P A 2 N404 N 0.7388(7) 0.1916(11) 0.3152(10) 0.105(5) Uani 0.495(12) 1 d D . P A 2 N401 N 0.6206(9) -0.0424(13) 0.1442(14) 0.128(5) Uani 0.495(12) 1 d D . P A 2 N403 N 0.7234(7) 0.0599(12) 0.2750(10) 0.105(5) Uani 0.495(12) 1 d D . P A 2 C413 C 0.7959(16) 0.0993(18) 0.382(2) 0.169(9) Uani 0.495(12) 1 d D . P A 2 H413 H 0.795970 0.161855 0.386257 0.203 Uiso 0.495(12) 1 calc R U P A 2 C408 C 0.7088(8) 0.2314(11) 0.2859(11) 0.105(5) Uani 0.495(12) 1 d D . P A 2 C407 C 0.7444(8) 0.1083(12) 0.3107(11) 0.105(5) Uani 0.495(12) 1 d D . P A 2 C406 C 0.6949(8) 0.0983(12) 0.2497(11) 0.105(5) Uani 0.495(12) 1 d D . P A 2 C409 C 0.769(2) 0.0600(18) 0.346(2) 0.169(9) Uani 0.495(12) 1 d D . P A 2 C403 C 0.6708(9) 0.0495(12) 0.2111(12) 0.128(5) Uani 0.495(12) 1 d D . P A 2 C416 C 0.701(2) 0.3291(13) 0.289(2) 0.148(5) Uani 0.495(12) 1 d D . P A 2 N406 N 0.6953(12) 0.5044(13) 0.2863(12) 0.148(5) Uani 0.495(12) 1 d D . P A 2 C412 C 0.8213(19) 0.0484(18) 0.412(2) 0.169(9) Uani 0.495(12) 1 d D . P A 2 H412 H 0.833358 0.072891 0.440330 0.203 Uiso 0.495(12) 1 calc R U P A 2 C402 C 0.6780(9) -0.0370(13) 0.2048(13) 0.128(5) Uani 0.495(12) 1 d D . P A 2 H402 H 0.698814 -0.066499 0.224593 0.153 Uiso 0.495(12) 1 calc R U P A 2 C418 C 0.7188(15) 0.4679(15) 0.3221(17) 0.148(5) Uani 0.495(12) 1 d D . P A 2 H418 H 0.735438 0.503621 0.343941 0.178 Uiso 0.495(12) 1 calc R U P A 2 C401 C 0.6540(10) -0.0846(13) 0.1678(13) 0.128(5) Uani 0.495(12) 1 d D . P A 2 H401 H 0.660901 -0.143027 0.159766 0.153 Uiso 0.495(12) 1 calc R U P A 2 C417 C 0.7185(17) 0.3731(14) 0.3268(15) 0.148(5) Uani 0.495(12) 1 d D . P A 2 H417 H 0.729995 0.343602 0.354408 0.178 Uiso 0.495(12) 1 calc R U P A 2 C411 C 0.8070(14) -0.0760(17) 0.3672(17) 0.169(9) Uani 0.495(12) 1 d D . P A 2 H411 H 0.811427 -0.137241 0.362401 0.203 Uiso 0.495(12) 1 calc R U P A 2 C410 C 0.7760(16) -0.0329(16) 0.3378(19) 0.169(9) Uani 0.495(12) 1 d D . P A 2 H410 H 0.760084 -0.064035 0.313261 0.203 Uiso 0.495(12) 1 calc R U P A 2 C405 C 0.6223(10) 0.0459(13) 0.1407(12) 0.128(5) Uani 0.495(12) 1 d D . P A 2 H405 H 0.608182 0.076676 0.114797 0.153 Uiso 0.495(12) 1 calc R U P A 2 C404 C 0.6462(10) 0.0912(13) 0.1774(12) 0.128(5) Uani 0.495(12) 1 d D . P A 2 H404 H 0.644786 0.154129 0.178200 0.153 Uiso 0.495(12) 1 calc R U P A 2 N405 N 0.8302(12) -0.0348(16) 0.4015(16) 0.169(9) Uani 0.495(12) 1 d D . P A 2 C415 C 0.6865(14) 0.3714(14) 0.2507(13) 0.148(5) Uani 0.495(12) 1 d D . P A 2 H415 H 0.679096 0.339551 0.222665 0.178 Uiso 0.495(12) 1 calc R U P A 2 C414 C 0.6826(14) 0.4555(14) 0.2514(13) 0.148(5) Uani 0.495(12) 1 d D . P A 2 H414 H 0.669324 0.483639 0.224218 0.178 Uiso 0.495(12) 1 calc R U P A 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 I401 0.118(4) 0.066(3) 0.109(4) 0.018(2) 0.021(3) 0.025(2) I402 0.083(3) 0.088(3) 0.077(3) 0.0054(18) -0.005(2) -0.014(2) I303 0.247(6) 0.078(2) 0.400(12) 0.014(4) -0.243(8) -0.001(3) Zn41 0.078(6) 0.051(4) 0.060(4) 0.004(2) -0.007(4) -0.015(3) I305 0.274(5) 0.0752(11) 0.169(3) 0.0205(12) -0.049(3) 0.0269(17) I306 0.200(3) 0.0685(11) 0.268(4) -0.0493(16) 0.001(3) -0.0273(14) I304 0.166(4) 0.247(8) 0.293(8) 0.154(7) -0.044(4) -0.006(4) Zn32 0.144(7) 0.105(6) 0.235(13) 0.042(6) -0.106(7) -0.015(5) Zn33 0.189(5) 0.0452(14) 0.179(5) -0.0075(18) -0.044(4) 0.007(2) N311 0.169(10) 0.081(3) 0.277(15) -0.005(7) -0.133(10) -0.009(5) N309 0.166(7) 0.068(2) 0.164(7) -0.010(3) -0.095(6) 0.019(3) N308 0.166(7) 0.068(2) 0.164(7) -0.010(3) -0.095(6) 0.019(3) N302 0.073(9) 0.046(3) 0.174(8) 0.020(3) -0.048(8) -0.030(4) N304 0.073(9) 0.046(3) 0.174(8) 0.020(3) -0.048(8) -0.030(4) N301 0.118(10) 0.037(4) 0.191(10) 0.019(5) -0.085(8) -0.032(4) N303 0.073(9) 0.046(3) 0.174(8) 0.020(3) -0.048(8) -0.030(4) N310 0.166(7) 0.068(2) 0.164(7) -0.010(3) -0.095(6) 0.019(3) C325 0.166(7) 0.068(2) 0.164(7) -0.010(3) -0.095(6) 0.019(3) C327 0.169(10) 0.081(3) 0.277(15) -0.005(7) -0.133(10) -0.009(5) C331 0.169(10) 0.081(3) 0.277(15) -0.005(7) -0.133(10) -0.009(5) C313 0.147(13) 0.062(3) 0.247(14) 0.013(5) -0.120(12) -0.015(4) C324 0.166(7) 0.068(2) 0.164(7) -0.010(3) -0.095(6) 0.019(3) C308 0.073(9) 0.046(3) 0.174(8) 0.020(3) -0.048(8) -0.030(4) C307 0.073(9) 0.046(3) 0.174(8) 0.020(3) -0.048(8) -0.030(4) C306 0.073(9) 0.046(3) 0.174(8) 0.020(3) -0.048(8) -0.030(4) C309 0.147(13) 0.062(3) 0.247(14) 0.013(5) -0.120(12) -0.015(4) C303 0.118(10) 0.037(4) 0.191(10) 0.019(5) -0.085(8) -0.032(4) C316 0.176(12) 0.057(3) 0.179(10) -0.009(4) -0.070(9) 0.005(4) C321 0.273(15) 0.090(4) 0.197(11) -0.018(5) 0.004(9) 0.009(6) C322 0.273(15) 0.090(4) 0.197(11) -0.018(5) 0.004(9) 0.009(6) C323 0.273(15) 0.090(4) 0.197(11) -0.018(5) 0.004(9) 0.009(6) N307 0.273(15) 0.090(4) 0.197(11) -0.018(5) 0.004(9) 0.009(6) C319 0.273(15) 0.090(4) 0.197(11) -0.018(5) 0.004(9) 0.009(6) C320 0.273(15) 0.090(4) 0.197(11) -0.018(5) 0.004(9) 0.009(6) C330 0.169(10) 0.081(3) 0.277(15) -0.005(7) -0.133(10) -0.009(5) N306 0.176(12) 0.057(3) 0.179(10) -0.009(4) -0.070(9) 0.005(4) C312 0.147(13) 0.062(3) 0.247(14) 0.013(5) -0.120(12) -0.015(4) C302 0.118(10) 0.037(4) 0.191(10) 0.019(5) -0.085(8) -0.032(4) C328 0.169(10) 0.081(3) 0.277(15) -0.005(7) -0.133(10) -0.009(5) C318 0.176(12) 0.057(3) 0.179(10) -0.009(4) -0.070(9) 0.005(4) C301 0.118(10) 0.037(4) 0.191(10) 0.019(5) -0.085(8) -0.032(4) C317 0.176(12) 0.057(3) 0.179(10) -0.009(4) -0.070(9) 0.005(4) C311 0.147(13) 0.062(3) 0.247(14) 0.013(5) -0.120(12) -0.015(4) C310 0.147(13) 0.062(3) 0.247(14) 0.013(5) -0.120(12) -0.015(4) C305 0.118(10) 0.037(4) 0.191(10) 0.019(5) -0.085(8) -0.032(4) C304 0.118(10) 0.037(4) 0.191(10) 0.019(5) -0.085(8) -0.032(4) I301 0.238(5) 0.0567(12) 0.346(7) -0.0180(18) -0.145(4) 0.0051(15) Zn31 0.205(7) 0.062(2) 0.251(8) 0.016(3) -0.154(6) -0.008(3) I302 0.249(6) 0.182(4) 0.256(6) -0.008(3) -0.119(5) -0.075(3) I403 0.332(10) 0.0521(12) 0.444(13) -0.013(4) -0.282(10) 0.021(3) Zn42 0.201(12) 0.065(3) 0.332(16) 0.055(6) -0.196(11) -0.036(5) I404 0.218(7) 0.226(7) 0.394(14) 0.155(8) -0.176(8) -0.067(5) N305 0.147(13) 0.062(3) 0.247(14) 0.013(5) -0.120(12) -0.015(4) I406 0.282(9) 0.095(2) 0.387(12) -0.092(4) 0.064(9) -0.053(4) Zn43 0.293(14) 0.057(3) 0.209(9) -0.001(4) 0.019(9) 0.033(5) I405 0.508(18) 0.115(3) 0.227(6) 0.064(4) 0.060(9) 0.125(7) C334 0.119(6) 0.077(3) 0.149(7) 0.005(3) -0.052(4) -0.007(3) C335 0.119(6) 0.077(3) 0.149(7) 0.005(3) -0.052(4) -0.007(3) C326 0.166(7) 0.068(2) 0.164(7) -0.010(3) -0.095(6) 0.019(3) C336 0.119(6) 0.077(3) 0.149(7) 0.005(3) -0.052(4) -0.007(3) C333 0.119(6) 0.077(3) 0.149(7) 0.005(3) -0.052(4) -0.007(3) C329 0.169(10) 0.081(3) 0.277(15) -0.005(7) -0.133(10) -0.009(5) N312 0.119(6) 0.077(3) 0.149(7) 0.005(3) -0.052(4) -0.007(3) C315 0.176(12) 0.057(3) 0.179(10) -0.009(4) -0.070(9) 0.005(4) C314 0.176(12) 0.057(3) 0.179(10) -0.009(4) -0.070(9) 0.005(4) C332 0.119(6) 0.077(3) 0.149(7) 0.005(3) -0.052(4) -0.007(3) N402 0.073(9) 0.046(3) 0.174(8) 0.020(3) -0.048(8) -0.030(4) N404 0.073(9) 0.046(3) 0.174(8) 0.020(3) -0.048(8) -0.030(4) N401 0.118(10) 0.037(4) 0.191(10) 0.019(5) -0.085(8) -0.032(4) N403 0.073(9) 0.046(3) 0.174(8) 0.020(3) -0.048(8) -0.030(4) C413 0.147(13) 0.062(3) 0.247(14) 0.013(5) -0.120(12) -0.015(4) C408 0.073(9) 0.046(3) 0.174(8) 0.020(3) -0.048(8) -0.030(4) C407 0.073(9) 0.046(3) 0.174(8) 0.020(3) -0.048(8) -0.030(4) C406 0.073(9) 0.046(3) 0.174(8) 0.020(3) -0.048(8) -0.030(4) C409 0.147(13) 0.062(3) 0.247(14) 0.013(5) -0.120(12) -0.015(4) C403 0.118(10) 0.037(4) 0.191(10) 0.019(5) -0.085(8) -0.032(4) C416 0.176(12) 0.057(3) 0.179(10) -0.009(4) -0.070(9) 0.005(4) N406 0.176(12) 0.057(3) 0.179(10) -0.009(4) -0.070(9) 0.005(4) C412 0.147(13) 0.062(3) 0.247(14) 0.013(5) -0.120(12) -0.015(4) C402 0.118(10) 0.037(4) 0.191(10) 0.019(5) -0.085(8) -0.032(4) C418 0.176(12) 0.057(3) 0.179(10) -0.009(4) -0.070(9) 0.005(4) C401 0.118(10) 0.037(4) 0.191(10) 0.019(5) -0.085(8) -0.032(4) C417 0.176(12) 0.057(3) 0.179(10) -0.009(4) -0.070(9) 0.005(4) C411 0.147(13) 0.062(3) 0.247(14) 0.013(5) -0.120(12) -0.015(4) C410 0.147(13) 0.062(3) 0.247(14) 0.013(5) -0.120(12) -0.015(4) C405 0.118(10) 0.037(4) 0.191(10) 0.019(5) -0.085(8) -0.032(4) C404 0.118(10) 0.037(4) 0.191(10) 0.019(5) -0.085(8) -0.032(4) N405 0.147(13) 0.062(3) 0.247(14) 0.013(5) -0.120(12) -0.015(4) C415 0.176(12) 0.057(3) 0.179(10) -0.009(4) -0.070(9) 0.005(4) C414 0.176(12) 0.057(3) 0.179(10) -0.009(4) -0.070(9) 0.005(4) 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 0.0893 1 0 0 0.0740 0 1 0 0.0596 0 -1 0 0.0945 -1 2 0 0.0637 -2 1 0 0.0756 2 1 0 0.0661 -2 -1 0 0.0968 2 -1 0 0.0913 0 0 1 0.0343 0 0 -1 0.0380 -1 1 2 0.0457 1 -1 -1 0.0807 1 0 1 0.0445 -1 -1 1 0.0844 -2 0 1 0.0859 2 0 -1 0.0714 2 1 -2 0.0637 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 I402 Zn41 I401 126.7(4) . . ? N312 Zn41 I401 110.9(7) 6_565 . ? N312 Zn41 I402 108.0(7) 6_565 . ? N312 Zn41 N401 95.0(8) 6_565 . ? N401 Zn41 I401 109.0(11) . . ? N401 Zn41 I402 102.4(12) . . ? I304 Zn32 I303 128.8(7) . . ? N311 Zn32 I303 98.0(8) 3_545 . ? N311 Zn32 I304 115.7(10) 3_545 . ? N305 Zn32 I303 105.5(11) . . ? N305 Zn32 I304 104.6(16) . . ? N305 Zn32 N311 100.8(16) . 3_545 ? I306 Zn33 I305 123.4(3) . . ? N307 Zn33 I305 112.0(6) . . ? N307 Zn33 I306 102.5(6) . . ? N307 Zn33 N306 96.3(14) . . ? N306 Zn33 I305 103.3(8) . . ? N306 Zn33 I306 116.3(10) . . ? C330 N311 Zn32 116(3) . 3_455 ? C330 N311 Zn42 138(3) . 3_455 ? C330 N311 C329 109(3) . . ? C329 N311 Zn32 134.1(16) . 3_455 ? C329 N311 Zn42 112.4(18) . 3_455 ? C325 N309 C324 116.4(15) . . ? C326 N308 C324 123(2) . . ? C306 N302 C308 117.4(14) . . ? C307 N304 C308 120.6(15) . . ? C301 N301 Zn31 118.9(12) . . ? C305 N301 C301 120.5(17) . . ? C305 N301 Zn31 119.9(14) . . ? C306 N303 C307 114.9(15) . . ? C325 N310 C326 116(2) . . ? N309 C325 C327 115.2(19) . . ? N310 C325 N309 125(2) . . ? N310 C325 C327 120(3) . . ? C331 C327 C325 122(2) . . ? C331 C327 C328 118(3) . . ? C328 C327 C325 120(4) . . ? C327 C331 H331 118.8 . . ? C327 C331 C330 122(3) . . ? C330 C331 H331 118.8 . . ? C309 C313 H313 119.8 . . ? C312 C313 H313 119.7 . . ? C312 C313 C309 120(2) . . ? N309 C324 C321 118.9(15) . . ? N308 C324 N309 118(2) . . ? N308 C324 C321 123(2) . . ? N302 C308 N304 116.8(16) . . ? N302 C308 C316 114.3(18) . . ? N304 C308 C316 122.3(18) . . ? N304 C307 N303 123.1(16) . . ? N304 C307 C309 117.5(16) . . ? N303 C307 C309 117.9(18) . . ? N302 C306 C303 115.0(14) . . ? N303 C306 N302 126.0(16) . . ? N303 C306 C303 119.0(15) . . ? C313 C309 C307 124(2) . . ? C313 C309 C310 114.1(19) . . ? C307 C309 C310 120(2) . . ? C302 C303 C306 121.9(16) . . ? C302 C303 C304 118.4(16) . . ? C304 C303 C306 119.5(16) . . ? C317 C316 C308 123(2) . . ? C315 C316 C308 118(3) . . ? C315 C316 C317 117.7(18) . . ? C322 C321 C324 119.2(13) . . ? C322 C321 C320 120.0 . . ? C320 C321 C324 120.8(13) . . ? C321 C322 H322 120.0 . . ? C321 C322 C323 120.0 . . ? C323 C322 H322 120.0 . . ? C322 C323 H323 120.0 . . ? N307 C323 C322 120.0 . . ? N307 C323 H323 120.0 . . ? C323 N307 Zn33 122.4(9) . . ? C323 N307 Zn43 102.3(9) . . ? C319 N307 Zn33 117.0(10) . . ? C319 N307 C323 120.0 . . ? C319 N307 Zn43 136.7(8) . . ? N307 C319 H319 120.0 . . ? N307 C319 C320 120.0 . . ? C320 C319 H319 120.0 . . ? C321 C320 H320 120.0 . . ? C319 C320 C321 120.0 . . ? C319 C320 H320 120.0 . . ? N311 C330 C331 126(4) . . ? N311 C330 H330 116.9 . . ? C331 C330 H330 116.9 . . ? C318 N306 Zn33 114.6(18) . . ? C314 N306 Zn33 127(2) . . ? C314 N306 C318 116(2) . . ? C313 C312 H312 117.7 . . ? N305 C312 C313 125(2) . . ? N305 C312 H312 117.7 . . ? C303 C302 H302 118.4 . . ? C303 C302 C301 123.2(17) . . ? C301 C302 H302 118.4 . . ? C327 C328 H328 121.3 . . ? C327 C328 C329 117(4) . . ? C329 C328 H328 121.3 . . ? N306 C318 H318 120.1 . . ? N306 C318 C317 120(2) . . ? C317 C318 H318 120.1 . . ? N301 C301 C302 116.3(16) . . ? N301 C301 H301 121.9 . . ? C302 C301 H301 121.9 . . ? C316 C317 C318 117(3) . . ? C316 C317 H317 121.6 . . ? C318 C317 H317 121.6 . . ? C310 C311 H311 117.8 . . ? N305 C311 H311 117.8 . . ? N305 C311 C310 124(2) . . ? C309 C310 H310 120.7 . . ? C311 C310 C309 118.6(19) . . ? C311 C310 H310 120.7 . . ? N301 C305 H305 119.4 . . ? N301 C305 C304 121.3(17) . . ? C304 C305 H305 119.4 . . ? C303 C304 C305 119.7(16) . . ? C303 C304 H304 120.2 . . ? C305 C304 H304 120.2 . . ? N301 Zn31 I301 111.1(11) . . ? N301 Zn31 I302 103.3(13) . . ? N301 Zn31 N312 99.7(8) . 6_565 ? I302 Zn31 I301 126.5(3) . . ? N312 Zn31 I301 105.7(6) 6_565 . ? N312 Zn31 I302 107.4(6) 6_565 . ? N311 Zn42 I403 112.3(11) 3_545 . ? N311 Zn42 I404 100.1(12) 3_545 . ? N311 Zn42 N405 103.6(13) 3_545 . ? I404 Zn42 I403 126.3(6) . . ? N405 Zn42 I403 104.8(12) . . ? N405 Zn42 I404 107.8(17) . . ? C312 N305 Zn32 121.2(17) . . ? C312 N305 C311 115(2) . . ? C311 N305 Zn32 123.0(17) . . ? N307 Zn43 I406 120.4(6) . . ? N307 Zn43 I405 95.2(7) . . ? I406 Zn43 I405 124.3(5) . . ? N406 Zn43 N307 93.9(14) . . ? N406 Zn43 I406 115.9(10) . . ? N406 Zn43 I405 101.3(9) . . ? C335 C334 C326 121.0(19) . . ? C335 C334 C333 120.6(16) . . ? C333 C334 C326 118(2) . . ? C334 C335 H335 120.3 . . ? C334 C335 C336 119.5(18) . . ? C336 C335 H335 120.3 . . ? N308 C326 N310 122.0(16) . . ? N308 C326 C334 119(2) . . ? N310 C326 C334 119(3) . . ? C335 C336 H336 119.1 . . ? N312 C336 C335 122(2) . . ? N312 C336 H336 119.1 . . ? C334 C333 H333 123.3 . . ? C334 C333 C332 113(2) . . ? C332 C333 H333 123.3 . . ? N311 C329 C328 127(3) . . ? N311 C329 H329 116.7 . . ? C328 C329 H329 116.7 . . ? C336 N312 Zn41 127.1(16) . 6_566 ? C336 N312 Zn31 121.8(16) . 6_566 ? C332 N312 Zn41 112.8(12) . 6_566 ? C332 N312 Zn31 117.8(12) . 6_566 ? C332 N312 C336 119.4(16) . . ? C316 C315 H315 119.0 . . ? C314 C315 C316 122(3) . . ? C314 C315 H315 119.0 . . ? N306 C314 H314 117.0 . . ? C315 C314 N306 126(3) . . ? C315 C314 H314 117.0 . . ? C333 C332 H332 117.3 . . ? N312 C332 C333 125.4(18) . . ? N312 C332 H332 117.3 . . ? C406 N402 C408 114.4(15) . . ? C407 N404 C408 118.4(15) . . ? C401 N401 Zn41 116.9(14) . . ? C405 N401 Zn41 122.7(15) . . ? C405 N401 C401 116.8(16) . . ? C406 N403 C407 117.3(16) . . ? C409 C413 H413 119.8 . . ? C412 C413 H413 119.8 . . ? C412 C413 C409 120.5(19) . . ? N402 C408 N404 121.4(15) . . ? N402 C408 C416 116.8(15) . . ? N404 C408 C416 121.4(16) . . ? N404 C407 N403 122.0(16) . . ? N404 C407 C409 120.6(19) . . ? N403 C407 C409 117.0(15) . . ? N402 C406 C403 114.2(15) . . ? N403 C406 N402 125.0(15) . . ? N403 C406 C403 119.9(16) . . ? C413 C409 C407 124(2) . . ? C413 C409 C410 115.5(18) . . ? C407 C409 C410 118(2) . . ? C402 C403 C406 119.8(15) . . ? C404 C403 C406 122.1(14) . . ? C404 C403 C402 117.1(18) . . ? C417 C416 C408 117.8(19) . . ? C415 C416 C408 118(3) . . ? C415 C416 C417 121(2) . . ? C418 N406 Zn43 110.0(17) . . ? C414 N406 Zn43 130(2) . . ? C414 N406 C418 118(2) . . ? C413 C412 H412 118.8 . . ? N405 C412 C413 122(3) . . ? N405 C412 H412 118.8 . . ? C403 C402 H402 120.2 . . ? C403 C402 C401 119.7(16) . . ? C401 C402 H402 120.2 . . ? N406 C418 H418 120.8 . . ? N406 C418 C417 118(2) . . ? C417 C418 H418 120.8 . . ? N401 C401 C402 117.8(18) . . ? N401 C401 H401 121.1 . . ? C402 C401 H401 121.1 . . ? C416 C417 C418 115(3) . . ? C416 C417 H417 122.6 . . ? C418 C417 H417 122.6 . . ? C410 C411 H411 118.5 . . ? N405 C411 H411 118.5 . . ? N405 C411 C410 123(2) . . ? C409 C410 H410 121.0 . . ? C411 C410 C409 118.0(19) . . ? C411 C410 H410 121.0 . . ? N401 C405 H405 121.6 . . ? N401 C405 C404 116.7(18) . . ? C404 C405 H405 121.6 . . ? C403 C404 C405 123.2(15) . . ? C403 C404 H404 118.4 . . ? C405 C404 H404 118.4 . . ? C412 N405 Zn42 115(2) . . ? C411 N405 Zn42 124.3(16) . . ? C411 N405 C412 118.7(19) . . ? C416 C415 H415 120.1 . . ? C414 C415 C416 120(3) . . ? C414 C415 H415 120.1 . . ? N406 C414 H414 117.8 . . ? C415 C414 N406 124(3) . . ? C415 C414 H414 117.8 . . ? 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 I401 Zn41 2.557(9) . ? I402 Zn41 2.516(8) . ? I303 Zn32 2.547(13) . ? Zn41 N312 1.977(16) 6_565 ? Zn41 N401 2.23(2) . ? I305 Zn33 2.542(6) . ? I306 Zn33 2.524(7) . ? I304 Zn32 2.542(16) . ? Zn32 N311 2.22(3) 3_545 ? Zn32 N305 2.07(3) . ? Zn33 N307 1.983(17) . ? Zn33 N306 2.116(19) . ? N311 C330 1.33(3) . ? N311 Zn42 1.90(2) 3_455 ? N311 C329 1.33(4) . ? N309 C325 1.33(3) . ? N309 C324 1.38(3) . ? N308 C324 1.36(2) . ? N308 C326 1.24(3) . ? N302 C308 1.37(2) . ? N302 C306 1.352(18) . ? N304 C308 1.37(2) . ? N304 C307 1.276(19) . ? N301 C301 1.38(2) . ? N301 C305 1.33(2) . ? N301 Zn31 1.94(2) . ? N303 C307 1.37(2) . ? N303 C306 1.270(19) . ? N310 C325 1.33(2) . ? N310 C326 1.36(3) . ? C325 C327 1.47(4) . ? C327 C331 1.28(5) . ? C327 C328 1.30(3) . ? C331 H331 0.9500 . ? C331 C330 1.34(4) . ? C313 H313 0.9500 . ? C313 C309 1.41(3) . ? C313 C312 1.35(2) . ? C324 C321 1.41(3) . ? C308 C316 1.51(2) . ? C307 C309 1.42(2) . ? C306 C303 1.48(2) . ? C309 C310 1.44(2) . ? C303 C302 1.34(2) . ? C303 C304 1.35(2) . ? C316 C317 1.35(3) . ? C316 C315 1.31(4) . ? C321 C322 1.3900 . ? C321 C320 1.3900 . ? C322 H322 0.9500 . ? C322 C323 1.3900 . ? C323 H323 0.9500 . ? C323 N307 1.3900 . ? N307 C319 1.3900 . ? N307 Zn43 2.34(2) . ? C319 H319 0.9500 . ? C319 C320 1.3900 . ? C320 H320 0.9500 . ? C330 H330 0.9500 . ? N306 C318 1.34(3) . ? N306 C314 1.28(3) . ? C312 H312 0.9500 . ? C312 N305 1.33(3) . ? C302 H302 0.9500 . ? C302 C301 1.43(2) . ? C328 H328 0.9500 . ? C328 C329 1.41(4) . ? C318 H318 0.9500 . ? C318 C317 1.45(3) . ? C301 H301 0.9500 . ? C317 H317 0.9500 . ? C311 H311 0.9500 . ? C311 C310 1.41(2) . ? C311 N305 1.33(3) . ? C310 H310 0.9500 . ? C305 H305 0.9500 . ? C305 C304 1.41(2) . ? C304 H304 0.9500 . ? I301 Zn31 2.519(8) . ? Zn31 I302 2.510(9) . ? Zn31 N312 2.110(15) 6_565 ? I403 Zn42 2.542(13) . ? Zn42 I404 2.536(17) . ? Zn42 N405 2.05(3) . ? I406 Zn43 2.504(14) . ? Zn43 I405 2.517(12) . ? Zn43 N406 2.12(2) . ? C334 C335 1.39(3) . ? C334 C326 1.45(2) . ? C334 C333 1.40(3) . ? C335 H335 0.9500 . ? C335 C336 1.39(2) . ? C336 H336 0.9500 . ? C336 N312 1.32(2) . ? C333 H333 0.9500 . ? C333 C332 1.46(2) . ? C329 H329 0.9500 . ? N312 C332 1.29(3) . ? C315 H315 0.9500 . ? C315 C314 1.27(3) . ? C314 H314 0.9500 . ? C332 H332 0.9500 . ? N402 C408 1.36(2) . ? N402 C406 1.354(18) . ? N404 C408 1.36(2) . ? N404 C407 1.28(2) . ? N401 C401 1.39(2) . ? N401 C405 1.34(2) . ? N403 C407 1.38(2) . ? N403 C406 1.262(19) . ? C413 H413 0.9500 . ? C413 C409 1.41(3) . ? C413 C412 1.35(2) . ? C408 C416 1.50(2) . ? C407 C409 1.42(3) . ? C406 C403 1.48(2) . ? C409 C410 1.44(3) . ? C403 C402 1.34(2) . ? C403 C404 1.34(2) . ? C416 C417 1.35(3) . ? C416 C415 1.31(4) . ? N406 C418 1.33(3) . ? N406 C414 1.28(3) . ? C412 H412 0.9500 . ? C412 N405 1.33(3) . ? C402 H402 0.9500 . ? C402 C401 1.44(2) . ? C418 H418 0.9500 . ? C418 C417 1.43(3) . ? C401 H401 0.9500 . ? C417 H417 0.9500 . ? C411 H411 0.9500 . ? C411 C410 1.41(2) . ? C411 N405 1.33(3) . ? C410 H410 0.9500 . ? C405 H405 0.9500 . ? C405 C404 1.41(2) . ? C404 H404 0.9500 . ? C415 H415 0.9500 . ? C415 C414 1.27(3) . ? C414 H414 0.9500 . ? 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 Zn41 N312 C332 C333 172.7(11) 6_566 . . . ? Zn41 N401 C401 C402 -170(3) . . . . ? Zn41 N401 C405 C404 171(3) . . . . ? Zn32 N311 C330 C331 -168.3(16) 3_455 . . . ? Zn32 N311 C329 C328 166.4(14) 3_455 . . . ? Zn33 N307 C319 C320 -171.1(11) . . . . ? Zn33 N306 C318 C317 -167(5) . . . . ? Zn33 N306 C314 C315 175(5) . . . . ? N309 C325 C327 C331 163(2) . . . . ? N309 C325 C327 C328 -17(2) . . . . ? N309 C324 C321 C322 -166.7(10) . . . . ? N309 C324 C321 C320 12(2) . . . . ? N308 C324 C321 C322 14(2) . . . . ? N308 C324 C321 C320 -167.5(11) . . . . ? N302 C308 C316 C317 -164(7) . . . . ? N302 C308 C316 C315 26(9) . . . . ? N302 C306 C303 C302 -179(3) . . . . ? N302 C306 C303 C304 -3(5) . . . . ? N304 C308 C316 C317 -13(10) . . . . ? N304 C308 C316 C315 177(6) . . . . ? N304 C307 C309 C313 12(10) . . . . ? N304 C307 C309 C310 175(6) . . . . ? N301 C305 C304 C303 -7(6) . . . . ? N303 C307 C309 C313 178(6) . . . . ? N303 C307 C309 C310 -19(10) . . . . ? N303 C306 C303 C302 2(5) . . . . ? N303 C306 C303 C304 178(3) . . . . ? N310 C325 C327 C331 -24(3) . . . . ? N310 C325 C327 C328 155.6(18) . . . . ? C325 N309 C324 N308 -4.1(19) . . . . ? C325 N309 C324 C321 176.7(15) . . . . ? C325 N310 C326 N308 2(2) . . . . ? C325 N310 C326 C334 179.7(12) . . . . ? C325 C327 C331 C330 179.0(15) . . . . ? C325 C327 C328 C329 -178.3(16) . . . . ? C327 C331 C330 N311 -1(4) . . . . ? C327 C328 C329 N311 -1(4) . . . . ? C331 C327 C328 C329 2(3) . . . . ? C313 C309 C310 C311 -4(10) . . . . ? C313 C312 N305 Zn32 -169(6) . . . . ? C313 C312 N305 C311 17(11) . . . . ? C324 N309 C325 N310 5(2) . . . . ? C324 N309 C325 C327 176.6(13) . . . . ? C324 N308 C326 N310 -1(2) . . . . ? C324 N308 C326 C334 -179.6(11) . . . . ? C324 C321 C322 C323 178.5(17) . . . . ? C324 C321 C320 C319 -178.5(17) . . . . ? C308 N302 C306 N303 -5(5) . . . . ? C308 N302 C306 C303 176(3) . . . . ? C308 N304 C307 N303 12(5) . . . . ? C308 N304 C307 C309 178(5) . . . . ? C308 C316 C317 C318 -158(6) . . . . ? C308 C316 C315 C314 167(6) . . . . ? C307 N304 C308 N302 -10(4) . . . . ? C307 N304 C308 C316 -160(5) . . . . ? C307 N303 C306 N302 6(4) . . . . ? C307 N303 C306 C303 -175(3) . . . . ? C307 C309 C310 C311 -169(7) . . . . ? C306 N302 C308 N304 6(4) . . . . ? C306 N302 C308 C316 159(4) . . . . ? C306 N303 C307 N304 -10(4) . . . . ? C306 N303 C307 C309 -175(5) . . . . ? C306 C303 C302 C301 -178(3) . . . . ? C306 C303 C304 C305 -175(3) . . . . ? C309 C313 C312 N305 -19(12) . . . . ? C303 C302 C301 N301 -6(5) . . . . ? C316 C315 C314 N306 -10(11) . . . . ? C321 C322 C323 N307 0.0 . . . . ? C322 C321 C320 C319 0.0 . . . . ? C322 C323 N307 Zn33 170.6(13) . . . . ? C322 C323 N307 C319 0.0 . . . . ? C322 C323 N307 Zn43 -170.4(10) . . . . ? C323 N307 C319 C320 0.0 . . . . ? N307 C319 C320 C321 0.0 . . . . ? C320 C321 C322 C323 0.0 . . . . ? C330 N311 C329 C328 0(3) . . . . ? N306 C318 C317 C316 -8(10) . . . . ? C312 C313 C309 C307 175(7) . . . . ? C312 C313 C309 C310 12(11) . . . . ? C302 C303 C304 C305 1(6) . . . . ? C328 C327 C331 C330 -1(4) . . . . ? C318 N306 C314 C315 14(9) . . . . ? C301 N301 C305 C304 6(6) . . . . ? C317 C316 C315 C314 -4(12) . . . . ? C310 C311 N305 Zn32 177(5) . . . . ? C310 C311 N305 C312 -9(9) . . . . ? C305 N301 C301 C302 0(5) . . . . ? C304 C303 C302 C301 5(6) . . . . ? Zn31 N301 C301 C302 -171(3) . . . . ? Zn31 N301 C305 C304 177(3) . . . . ? Zn31 N312 C332 C333 169.8(11) 6_566 . . . ? Zn42 N311 C330 C331 -173.5(16) 3_455 . . . ? Zn42 N311 C329 C328 175.9(16) 3_455 . . . ? N305 C311 C310 C309 3(10) . . . . ? Zn43 N307 C319 C320 166.2(15) . . . . ? Zn43 N406 C418 C417 174(5) . . . . ? Zn43 N406 C414 C415 172(4) . . . . ? C334 C335 C336 N312 -3(2) . . . . ? C334 C333 C332 N312 -3(2) . . . . ? C335 C334 C326 N308 -179.0(15) . . . . ? C335 C334 C326 N310 3(2) . . . . ? C335 C334 C333 C332 2(2) . . . . ? C335 C336 N312 Zn41 -167.9(11) . . . 6_566 ? C335 C336 N312 Zn31 -165.9(11) . . . 6_566 ? C335 C336 N312 C332 2(2) . . . . ? C326 N308 C324 N309 3(2) . . . . ? C326 N308 C324 C321 -178.0(17) . . . . ? C326 N310 C325 N309 -3(2) . . . . ? C326 N310 C325 C327 -175.0(14) . . . . ? C326 C334 C335 C336 176.9(12) . . . . ? C326 C334 C333 C332 -174.0(12) . . . . ? C336 N312 C332 C333 1(2) . . . . ? C333 C334 C335 C336 1(2) . . . . ? C333 C334 C326 N308 -3(2) . . . . ? C333 C334 C326 N310 178.3(13) . . . . ? C329 N311 C330 C331 1(3) . . . . ? C315 C316 C317 C318 12(11) . . . . ? C314 N306 C318 C317 -4(8) . . . . ? N402 C408 C416 C417 174(6) . . . . ? N402 C408 C416 C415 -25(8) . . . . ? N402 C406 C403 C402 173(3) . . . . ? N402 C406 C403 C404 4(5) . . . . ? N404 C408 C416 C417 -13(10) . . . . ? N404 C408 C416 C415 148(5) . . . . ? N404 C407 C409 C413 -14(11) . . . . ? N404 C407 C409 C410 -177(5) . . . . ? N401 C405 C404 C403 10(6) . . . . ? N403 C407 C409 C413 173(6) . . . . ? N403 C407 C409 C410 11(9) . . . . ? N403 C406 C403 C402 4(5) . . . . ? N403 C406 C403 C404 -165(4) . . . . ? C413 C409 C410 C411 2(10) . . . . ? C413 C412 N405 Zn42 180(6) . . . . ? C413 C412 N405 C411 -16(11) . . . . ? C408 N402 C406 N403 -13(5) . . . . ? C408 N402 C406 C403 178(3) . . . . ? C408 N404 C407 N403 6(5) . . . . ? C408 N404 C407 C409 -167(5) . . . . ? C408 C416 C417 C418 163(6) . . . . ? C408 C416 C415 C414 -174(5) . . . . ? C407 N404 C408 N402 -7(4) . . . . ? C407 N404 C408 C416 -180(5) . . . . ? C407 N403 C406 N402 13(5) . . . . ? C407 N403 C406 C403 -179(3) . . . . ? C407 C409 C410 C411 166(7) . . . . ? C406 N402 C408 N404 10(4) . . . . ? C406 N402 C408 C416 -177(5) . . . . ? C406 N403 C407 N404 -8(5) . . . . ? C406 N403 C407 C409 164(5) . . . . ? C406 C403 C402 C401 179(3) . . . . ? C406 C403 C404 C405 -179(4) . . . . ? C409 C413 C412 N405 18(12) . . . . ? C403 C402 C401 N401 -9(5) . . . . ? C416 C415 C414 N406 7(9) . . . . ? N406 C418 C417 C416 14(10) . . . . ? C412 C413 C409 C407 -173(8) . . . . ? C412 C413 C409 C410 -10(11) . . . . ? C402 C403 C404 C405 12(6) . . . . ? C418 N406 C414 C415 10(8) . . . . ? C401 N401 C405 C404 -31(6) . . . . ? C417 C416 C415 C414 -13(11) . . . . ? C410 C411 N405 Zn42 170(5) . . . . ? C410 C411 N405 C412 7(10) . . . . ? C405 N401 C401 C402 31(5) . . . . ? C404 C403 C402 C401 -12(5) . . . . ? N405 C411 C410 C409 -1(10) . . . . ? C415 C416 C417 C418 3(11) . . . . ? C414 N406 C418 C417 -20(8) . . . . ? loop_ _exptl_oxdiff_crystal_face_indexfrac_h _exptl_oxdiff_crystal_face_indexfrac_k _exptl_oxdiff_crystal_face_indexfrac_l _exptl_oxdiff_crystal_face_x _exptl_oxdiff_crystal_face_y _exptl_oxdiff_crystal_face_z -1.0000 0.0002 -0.0002 -0.0057 -0.0394 0.0230 1.0000 -0.0002 0.0002 0.0057 0.0394 -0.0230 -0.0009 0.9993 0.0002 0.0070 0.0507 0.0884 0.0009 -0.9993 -0.0002 -0.0070 -0.0507 -0.0884 -1.0018 1.9987 0.0002 0.0083 0.0621 0.1997 -2.0010 0.9996 -0.0002 -0.0043 -0.0280 0.1344 1.9992 0.9989 0.0005 0.0183 0.1294 0.0423 -1.9992 -0.9989 -0.0005 -0.0183 -0.1294 -0.0423 2.0010 -0.9996 0.0002 0.0043 0.0280 -0.1344 -0.0012 -0.0000 1.0012 0.0532 -0.0001 -0.0041 0.0012 0.0000 -1.0012 -0.0532 0.0001 0.0041 -1.0033 0.9994 2.0025 0.1077 0.0111 0.1032 1.0021 -0.9995 -1.0012 -0.0545 -0.0112 -0.1073 0.9988 -0.0002 1.0014 0.0589 0.0392 -0.0271 -1.0003 -0.9991 1.0009 0.0406 -0.0902 -0.0694 -2.0013 0.0003 1.0009 0.0419 -0.0788 0.0420 2.0013 -0.0003 -1.0009 -0.0419 0.0788 -0.0420 2.0016 0.9989 -2.0020 -0.0881 0.1297 0.0505 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 -0.273 -0.680 -0.023 3188.2 823.7 ? 2 -0.962 -0.929 -0.212 3188.2 823.7 ?