#------------------------------------------------------------------------------ #$Date: 2024-06-13 05:30:55 +0300 (Thu, 13 Jun 2024) $ #$Revision: 292346 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/18/1571822.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_1571822 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 100.834(4) _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 34.4506(11) _cell_length_b 15.0594(4) _cell_length_c 30.1018(14) _cell_measurement_reflns_used 8081 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 72.8000 _cell_measurement_theta_min 2.5920 _cell_volume 15338.6(10) _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 0.977 _diffrn_measured_fraction_theta_max 0.974 _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 -146.00 -77.00 0.50 2.59 -- -103.00 -5.00 94.00 138 2 \w -169.00 -97.00 0.50 2.59 -- -103.00 -45.00-150.00 144 3 \w -69.00 -44.00 0.50 2.59 -- -103.00 61.00-180.00 50 4 \w -103.00 -78.00 0.50 2.59 -- -103.00 77.00 120.00 50 5 \w -75.00 -47.00 0.50 2.59 -- -103.00 125.00 90.00 56 6 \w -66.00 -38.00 0.50 2.59 -- -103.00 77.00 120.00 56 7 \w -112.00 -79.00 0.50 2.59 -- -103.00 125.00 90.00 66 8 \w -68.00 -41.00 0.50 2.59 -- -103.00 61.00 120.00 54 9 \w -85.00 -58.00 0.50 2.59 -- -103.00 77.00-120.00 54 10 \w 61.00 166.00 0.50 2.59 -- 101.75 5.00 -87.00 210 11 \w 35.00 71.00 0.50 2.59 -- 101.75-125.00-150.00 72 12 \w 33.00 106.00 0.50 2.59 -- 101.75 -94.00 30.00 146 13 \w 74.00 105.00 0.50 2.59 -- 101.75-125.00-150.00 62 14 \w -117.00 -39.00 0.50 0.65 -- -46.36 -5.00 94.00 156 15 \w 2.00 120.00 0.50 0.65 -- 46.36 5.00 -87.00 236 16 \w -19.00 7.00 0.50 0.65 -- 46.36 -5.00 94.00 52 17 \w 33.00 88.00 0.50 0.65 -- 46.36-125.00 0.00 110 18 \w -3.00 22.00 0.50 0.65 -- 46.36 -19.00 -90.00 50 ; _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 -0.0213559000 _diffrn_orient_matrix_UB_12 -0.0061834000 _diffrn_orient_matrix_UB_13 -0.0497536000 _diffrn_orient_matrix_UB_21 0.0401892000 _diffrn_orient_matrix_UB_22 -0.0002945000 _diffrn_orient_matrix_UB_23 -0.0153587000 _diffrn_orient_matrix_UB_31 0.0011784000 _diffrn_orient_matrix_UB_32 -0.1020345000 _diffrn_orient_matrix_UB_33 0.0030960000 _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 0.0374 _diffrn_reflns_av_unetI/netI 0.0299 _diffrn_reflns_Laue_measured_fraction_full 0.977 _diffrn_reflns_Laue_measured_fraction_max 0.974 _diffrn_reflns_limit_h_max 41 _diffrn_reflns_limit_h_min -41 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_l_max 32 _diffrn_reflns_limit_l_min -36 _diffrn_reflns_number 40957 _diffrn_reflns_point_group_measured_fraction_full 0.977 _diffrn_reflns_point_group_measured_fraction_max 0.974 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 68.248 _diffrn_reflns_theta_min 2.612 _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 20.257 _exptl_absorpt_correction_T_max 0.398 _exptl_absorpt_correction_T_min 0.093 _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 1.370 _exptl_crystal_description block _exptl_crystal_F_000 5856 _exptl_crystal_size_max 0.28 _exptl_crystal_size_mid 0.14 _exptl_crystal_size_min 0.06 _refine_diff_density_max 0.695 _refine_diff_density_min -0.824 _refine_diff_density_rms 0.112 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.065 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 622 _refine_ls_number_reflns 13694 _refine_ls_number_restraints 21 _refine_ls_restrained_S_all 1.070 _refine_ls_R_factor_all 0.0702 _refine_ls_R_factor_gt 0.0588 _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^)+(0.1279P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1837 _refine_ls_wR_factor_ref 0.1926 _reflns_Friedel_coverage 0.000 _reflns_number_gt 9962 _reflns_number_total 13694 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file lt5068.cif _cod_data_source_block 4_1_48a _cod_database_code 1571822 _shelx_shelxl_version_number 2016/6 _chemical_oxdiff_formula '(Zn3 I6 N12 H24 C36) (C15 H16 O3)2 (C6 H12)2' _chemical_oxdiff_usercomment JP-9300-04 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_max 0.376 _shelx_estimated_absorpt_t_min 0.070 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups 2. Restrained distances I302-Zn30 \\sim I402-Zn41 with sigma of 0.02 I301-Zn30 \\sim I401-Zn41 with sigma of 0.02 Zn30-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 I306-Zn33 \\sim I406-Zn43 with sigma of 0.02 I305-Zn33 \\sim I405-Zn43 with sigma of 0.02 Zn33-N312 \\sim Zn43-N312 with sigma of 0.02 I306-I305 \\sim I406-I405 with sigma of 0.04 I306-N312 \\sim I406-N312 with sigma of 0.04 I305-N312 \\sim I405-N312 with sigma of 0.04 I304-Zn32 \\sim I404-Zn42 with sigma of 0.02 I303-Zn32 \\sim I403-Zn42 with sigma of 0.02 Zn32-N307 \\sim Zn42-N307 with sigma of 0.02 Zn32-N306 \\sim Zn42-N306 with sigma of 0.02 I304-I303 \\sim I404-I403 with sigma of 0.04 I304-N307 \\sim I404-N307 with sigma of 0.04 I304-N306 \\sim I404-N306 with sigma of 0.04 I303-N307 \\sim I403-N307 with sigma of 0.04 I303-N306 \\sim I403-N306 with sigma of 0.04 3. Others Fixed Sof: I304(0.77537) I303(0.77537) I302(0.48454) I306(0.45024) I301(0.48454) Zn32(0.77537) I305(0.45024) Zn30(0.48454) Zn33(0.45024) I402(0.45541) Zn41(0.45541) I401(0.45541) I405(0.51684) Zn43(0.51684) I406(0.51684) I505(0.03292) I506(0.03292) Zn53(0.03292) I502(0.06004) I501(0.06004) Zn51(0.06004) I404(0.1768) Zn42(0.1768) I403(0.1768) I504(0.04784) I503(0.04784) Zn52(0.04784) Fixed Uiso: I505(0.08) I506(0.08) Zn53(0.08) I502(0.08) I501(0.08) Zn51(0.08) I504(0.08) I503(0.08) Zn52(0.08) 4.a Aromatic/amide H refined with riding coordinates: C320(H320), C319(H319), C314(H314), C315(H315), C328(H328), C327(H327), C5(H5), C304(H304), C302(H302), C322(H322), C301(H301), C334(H334), C329(H329), C305(H305), C317(H317), C310(H310), C311(H311), C330(H330), C332(H332), C318(H318), C335(H335), C331(H331), C312(H312), C313(H313) ; _smtbx_masks_void_probe_radius 1.2 _smtbx_masks_void_truncation_radius 1.2 _shelx_res_file ; TITL 2022ncs7055a_rc1_a.res in C2/c 2022ncs7055a_rc1.res created by SHELXL-2016/6 at 13:46:36 on 29-Jan-2024 REM Old TITL 2022ncs7055a_rc1_a.res in C2/c REM SHELXT solution in C2/c REM R1 0.466, Rweak 0.054, Alpha 0.084, Orientation as input REM Formula found by SHELXT: C76 N21 Zn14 I305 CELL 1.54184 34.4506 15.0594 30.1018 90 100.834 90 ZERR 8 0.0011 0.0004 0.0014 0 0.004 0 LATT 7 SYMM -X,+Y,0.5-Z SFAC C H I N Zn UNIT 288 192 48 96 24 SADI I302 Zn30 I402 Zn41 SADI I301 Zn30 I401 Zn41 SADI Zn30 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 I306 Zn33 I406 Zn43 SADI I305 Zn33 I405 Zn43 SADI Zn33 N312 Zn43 N312 SADI 0.04 I306 I305 I406 I405 SADI 0.04 I306 N312 I406 N312 SADI 0.04 I305 N312 I405 N312 SADI I304 Zn32 I404 Zn42 SADI I303 Zn32 I403 Zn42 SADI Zn32 N307 Zn42 N307 SADI Zn32 N306 Zn42 N306 SADI 0.04 I304 I303 I404 I403 SADI 0.04 I304 N307 I404 N307 SADI 0.04 I304 N306 I404 N306 SADI 0.04 I303 N307 I403 N307 SADI 0.04 I303 N306 I403 N306 L.S. 10 0 0 PLAN 67 SIZE 0.06 0.14 0.28 TEMP -173(2) CONF BOND $H list 4 MORE -1 fmap 2 53 ABIN ACTA OMIT -10 0 4 OMIT -7 1 5 OMIT -5 1 2 OMIT -5 1 3 OMIT -1 1 5 OMIT 1 3 0 REM REM REM WGHT 0.127900 FVAR 0.07113 PART 1 I304 3 0.616053 0.261029 0.555936 10.77537 0.08819 0.04472 = 0.11198 -0.00183 -0.00102 0.00429 I303 3 0.524883 0.347976 0.636528 10.77537 0.08028 0.08642 = 0.08848 -0.00769 -0.00200 -0.01692 I302 3 0.885220 0.260432 0.921176 10.48454 0.21039 0.05072 = 0.29763 -0.01375 -0.18873 0.01731 I306 3 0.624491 0.843209 0.191793 10.45024 0.14964 0.05857 = 0.10987 -0.00689 -0.00362 -0.01255 I301 3 0.845805 0.430811 1.025353 10.48454 0.10000 0.38516 = 0.21569 0.19709 -0.04833 -0.06357 ZN32 5 0.579714 0.376353 0.593722 10.77537 0.06364 0.05563 = 0.07501 0.00123 -0.01172 -0.00147 I305 3 0.730287 0.766065 0.291236 10.45024 0.11309 0.04960 = 0.17220 0.02298 0.02931 0.01496 ZN30 5 0.869395 0.411536 0.951316 10.48454 0.08464 0.08972 = 0.17288 0.06787 -0.06515 -0.03892 ZN33 5 0.669491 0.861895 0.267612 10.45024 0.09289 0.04141 = 0.11900 0.00592 0.00152 -0.00302 PART 0 N302 4 0.719135 0.551709 0.775129 11.00000 0.06436 0.03382 = 0.11224 0.00371 -0.02834 -0.00790 N309 4 0.517720 0.768095 0.474143 11.00000 0.07984 0.04867 = 0.08191 0.00030 -0.02497 0.00943 N308 4 0.569824 0.722689 0.439026 11.00000 0.08308 0.05314 = 0.08759 0.00172 -0.02049 0.00557 N304 4 0.681506 0.679024 0.750250 11.00000 0.07781 0.03637 = 0.11839 0.00247 -0.02953 -0.00290 N310 4 0.535011 0.856929 0.416252 11.00000 0.08093 0.05497 = 0.09570 0.01234 -0.02867 -0.00258 N303 4 0.733080 0.688329 0.814522 11.00000 0.07641 0.04115 = 0.11398 -0.00623 -0.02375 -0.00737 N307 4 0.562417 0.477252 0.547584 11.00000 0.07563 0.06664 = 0.07837 -0.00065 -0.00611 0.00728 N306 4 0.620771 0.448994 0.639087 11.00000 0.06867 0.04329 = 0.09990 0.00769 -0.02295 -0.00119 N311 4 0.416731 1.012258 0.453619 11.00000 0.08466 0.07227 = 0.12596 -0.00958 -0.03524 0.01682 C321 1 0.549821 0.628345 0.495000 11.00000 0.06563 0.05305 = 0.08664 0.00605 -0.01745 0.00551 N301 4 0.826638 0.471288 0.903961 11.00000 0.08004 0.05316 = 0.15527 0.02558 -0.05373 -0.01848 C326 1 0.480369 0.901867 0.449805 11.00000 0.07180 0.05110 = 0.10514 0.00140 -0.03110 0.00226 C303 1 0.768786 0.556215 0.842226 11.00000 0.06841 0.04927 = 0.11670 0.00789 -0.03297 -0.01381 C316 1 0.667104 0.542296 0.709230 11.00000 0.05784 0.03850 = 0.09963 -0.00218 -0.01978 -0.00739 C308 1 0.690547 0.593607 0.747435 11.00000 0.06344 0.03296 = 0.10904 0.00052 -0.02003 -0.00292 N305 4 0.685885 1.003527 0.778591 11.00000 0.12258 0.04054 = 0.17238 0.01436 0.03008 0.01071 C320 1 0.525897 0.610185 0.526234 11.00000 0.06796 0.05529 = 0.09331 -0.00325 -0.01777 0.00254 AFIX 43 H320 2 0.505130 0.649279 0.530048 11.00000 -1.20000 AFIX 0 C323 1 0.545052 0.712527 0.467452 11.00000 0.07428 0.06105 = 0.07932 0.00702 -0.01215 0.00475 C307 1 0.704979 0.724274 0.782882 11.00000 0.06974 0.04501 = 0.11994 0.00321 -0.01704 -0.00368 C306 1 0.738634 0.601491 0.808719 11.00000 0.06626 0.04095 = 0.10443 0.00245 -0.01489 -0.00477 C319 1 0.533174 0.534412 0.551261 11.00000 0.06392 0.06580 = 0.08446 0.00292 -0.01142 0.00649 AFIX 43 H319 2 0.516705 0.521308 0.572423 11.00000 -1.20000 AFIX 0 C324 1 0.513032 0.839383 0.446460 11.00000 0.06681 0.05584 = 0.09175 -0.00212 -0.02338 -0.00612 C314 1 0.649793 0.409843 0.668216 11.00000 0.09138 0.04442 = 0.10295 -0.00329 -0.03485 0.00268 AFIX 43 H314 2 0.654446 0.348370 0.664434 11.00000 -1.20000 AFIX 0 C315 1 0.673185 0.453663 0.703235 11.00000 0.07860 0.04956 = 0.11240 0.00002 -0.03446 0.01282 AFIX 43 H315 2 0.693404 0.422854 0.723137 11.00000 -1.20000 AFIX 0 C325 1 0.563644 0.796847 0.414078 11.00000 0.08364 0.06200 = 0.08666 0.00555 -0.01180 0.00063 C333 1 0.589834 0.813253 0.381593 11.00000 0.09636 0.06300 = 0.09232 -0.00127 -0.01131 -0.00203 N312 4 0.639935 0.843953 0.322177 11.00000 0.14457 0.05121 = 0.14854 0.00684 0.03751 -0.00382 C328 1 0.432122 0.962608 0.489504 11.00000 0.07981 0.05873 = 0.12555 -0.00443 -0.02833 0.00710 AFIX 43 H328 2 0.421302 0.964844 0.516277 11.00000 -1.20000 AFIX 0 C309 1 0.698367 0.821825 0.783282 11.00000 0.07964 0.04510 = 0.12817 -0.00444 -0.00510 0.00454 C327 1 0.464504 0.907077 0.487120 11.00000 0.08065 0.07030 = 0.10542 -0.00076 -0.02927 0.01719 AFIX 43 H327 2 0.475459 0.872223 0.512721 11.00000 -1.20000 AFIX 0 C5 1 0.583822 0.493708 0.515960 11.00000 0.11005 0.07053 = 0.11404 0.01850 0.00300 0.03979 AFIX 43 H5 2 0.603354 0.451625 0.511752 11.00000 -1.20000 AFIX 0 C304 1 0.775773 0.467839 0.839578 11.00000 0.09288 0.04792 = 0.15788 -0.00105 -0.06907 -0.01011 AFIX 43 H304 2 0.760463 0.433720 0.816074 11.00000 -1.20000 AFIX 0 C302 1 0.792029 0.601884 0.877197 11.00000 0.08931 0.05295 = 0.11878 0.01331 -0.04107 -0.00987 AFIX 43 H302 2 0.788882 0.664059 0.880515 11.00000 -1.20000 AFIX 0 C322 1 0.579136 0.569463 0.488624 11.00000 0.11777 0.08308 = 0.10154 0.01572 0.01873 0.03353 AFIX 43 H322 2 0.595249 0.579988 0.466787 11.00000 -1.20000 AFIX 0 C301 1 0.819979 0.555349 0.907296 11.00000 0.09429 0.06360 = 0.13257 0.02206 -0.05986 -0.02418 AFIX 43 H301 2 0.835188 0.586949 0.931870 11.00000 -1.20000 AFIX 0 C334 1 0.581059 0.875088 0.347899 11.00000 0.10675 0.10072 = 0.14131 0.04203 0.02392 0.00898 AFIX 43 H334 2 0.556867 0.907016 0.343875 11.00000 -1.20000 AFIX 0 C329 1 0.431681 1.003623 0.417004 11.00000 0.12020 0.11799 = 0.15977 0.04060 -0.03660 0.06415 PART 4 AFIX 43 H329 2 0.419254 1.035683 0.391015 11.00000 -1.20000 AFIX 0 PART 0 C305 1 0.804067 0.428098 0.869791 11.00000 0.12362 0.04404 = 0.21816 0.02879 -0.10019 -0.01611 AFIX 43 H305 2 0.808247 0.366224 0.866723 11.00000 -1.20000 AFIX 0 C317 1 0.639458 0.583740 0.677651 11.00000 0.12276 0.04891 = 0.16193 0.00588 -0.08118 -0.00165 AFIX 43 H317 2 0.635760 0.646090 0.679249 11.00000 -1.20000 AFIX 0 C310 1 0.721706 0.876974 0.812278 11.00000 0.11300 0.04747 = 0.18549 -0.02169 -0.04121 -0.00398 AFIX 43 H310 2 0.742875 0.854634 0.834294 11.00000 -1.20000 AFIX 0 C311 1 0.713499 0.968682 0.808658 11.00000 0.12389 0.05995 = 0.25436 -0.04048 0.01346 -0.02382 AFIX 43 H311 2 0.729232 1.007365 0.829614 11.00000 -1.20000 AFIX 0 C330 1 0.463946 0.952008 0.412762 11.00000 0.12168 0.14005 = 0.13527 0.04618 -0.00309 0.06107 AFIX 43 H330 2 0.474282 0.951155 0.385646 11.00000 -1.20000 AFIX 0 C332 1 0.623814 0.767590 0.384983 11.00000 0.15193 0.07618 = 0.13233 0.01955 0.03097 0.02685 AFIX 43 H332 2 0.630846 0.723992 0.407891 11.00000 -1.20000 AFIX 0 C318 1 0.617180 0.535846 0.643871 11.00000 0.11223 0.05158 = 0.15263 -0.00246 -0.07418 0.00353 AFIX 43 H318 2 0.597977 0.566398 0.622522 11.00000 -1.20000 AFIX 0 C335 1 0.607200 0.890283 0.320373 11.00000 0.16138 0.07614 = 0.18217 0.02840 0.03233 0.01010 AFIX 43 H335 2 0.601700 0.936608 0.298680 11.00000 -1.20000 AFIX 0 C331 1 0.648511 0.785228 0.354397 11.00000 0.13787 0.08125 = 0.16653 0.00200 0.04919 0.01650 AFIX 43 H331 2 0.672598 0.753203 0.357087 11.00000 -1.20000 AFIX 0 C312 1 0.664867 0.950302 0.751671 11.00000 0.19194 0.05033 = 0.18592 -0.01267 -0.03068 0.01630 AFIX 43 H312 2 0.644102 0.975332 0.730047 11.00000 -1.20000 AFIX 0 C313 1 0.669257 0.860876 0.750850 11.00000 0.14992 0.05308 = 0.14149 -0.00953 -0.03795 0.02042 AFIX 43 H313 2 0.652864 0.825745 0.728681 11.00000 -1.20000 AFIX 0 PART 2 I402 3 0.881458 0.261380 0.918192 10.45541 0.09471 0.06583 = 0.30804 0.05221 -0.08369 -0.01350 ZN41 5 0.866021 0.405588 0.955076 10.45541 0.08218 0.06325 = 0.16391 0.03218 -0.05830 -0.02315 I401 3 0.842660 0.436995 1.028482 10.45541 0.11133 0.18759 = 0.13806 0.07152 -0.03318 -0.04340 I405 3 0.745937 0.781786 0.317060 10.51684 0.19926 0.06680 = 0.36161 0.07975 0.15694 0.05473 ZN43 5 0.682634 0.859084 0.282596 10.51684 0.20109 0.03466 = 0.20153 -0.00224 0.09350 -0.01317 I406 3 0.643051 0.826215 0.203145 10.51684 0.36027 0.10321 = 0.20256 -0.07060 0.14016 -0.11965 PART 3 I505 3 0.762108 0.806497 0.354637 10.03292 10.08000 I506 3 0.678889 0.793606 0.229818 10.03292 10.08000 ZN53 5 0.698592 0.861710 0.311090 10.03292 10.08000 I502 3 0.897150 0.265718 0.892248 10.06004 10.08000 I501 3 0.853729 0.401391 1.008694 10.06004 10.08000 ZN51 5 0.877482 0.399593 0.932379 10.06004 10.08000 PART 2 I404 3 0.626975 0.278699 0.554082 10.17680 0.13947 0.03558 = 0.11517 0.00646 -0.01795 -0.00061 ZN42 5 0.583050 0.376959 0.591459 10.17680 0.13945 0.01987 = 0.11357 0.00543 -0.06643 -0.00135 I403 3 0.523961 0.346131 0.627704 10.17680 0.24365 0.14409 = 0.18175 0.05329 -0.10452 -0.12757 PART 3 I504 3 0.604139 0.260097 0.578131 10.04784 10.08000 I503 3 0.514932 0.372616 0.640010 10.04784 10.08000 ZN52 5 0.567935 0.386794 0.608772 10.04784 10.08000 HKLF 4 REM 2022ncs7055a_rc1_a.res in C2/c REM R1 = 0.0588 for 9962 Fo > 4sig(Fo) and 0.0702 for all 13694 data REM 622 parameters refined using 21 restraints END WGHT 0.1279 0.0000 REM Highest difference peak 0.695, deepest hole -0.824, 1-sigma level 0.112 Q1 1 0.6527 0.7986 0.2413 11.00000 0.05 0.69 Q2 1 0.8576 0.2853 0.9550 11.00000 0.05 0.61 Q3 1 0.5949 0.2624 0.5020 11.00000 0.05 0.49 Q4 1 0.6002 0.3784 0.5801 11.00000 0.05 0.49 Q5 1 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190.26 6.05 0 -10 -5 195.66 4.28 0 -10 -5 186.10 4.37 0 -10 -6 65.31 1.85 0 -10 6 67.88 1.75 0 -10 -6 69.04 3.82 0 -10 -6 67.10 1.84 0 -10 -6 68.78 1.96 0 -10 -7 3.33 0.88 0 -10 -7 2.66 2.67 0 -10 7 2.83 0.74 0 -10 -7 3.01 0.87 0 -10 -7 3.05 1.02 0 -10 -8 19.46 1.19 0 -10 -8 19.89 2.79 0 -10 8 23.46 1.03 0 -10 8 23.69 1.41 0 -10 -8 23.15 1.16 0 -10 -8 19.34 1.35 0 -10 -9 101.06 2.56 0 -10 -9 104.63 4.19 0 -10 9 103.84 2.48 0 -10 -9 100.84 2.63 0 -10 9 98.70 2.76 0 -10 -9 100.70 2.73 0 -10 -10 4.87 1.01 0 -10 -10 7.33 2.45 0 -10 10 5.49 0.95 0 -10 10 3.78 1.36 0 -10 -10 2.38 1.10 0 -10 -10 5.58 1.26 0 -10 11 60.45 1.79 0 -10 -11 60.88 2.03 0 -10 11 58.75 2.13 0 -10 -11 65.29 3.28 0 -10 12 48.47 2.08 0 -10 -12 52.56 3.14 0 -10 13 9.89 1.71 0 -10 -13 9.50 2.50 0 -10 14 73.18 2.68 0 -10 -14 80.62 3.59 0 -10 15 8.27 1.75 0 -10 -15 7.13 1.19 0 -10 16 10.07 1.65 0 -10 -16 7.14 1.10 0 -10 17 3.02 1.52 0 -10 -17 7.08 1.01 0 -10 18 36.93 1.77 0 -10 -18 25.41 2.17 0 -10 -18 28.55 1.24 0 -10 18 33.65 2.19 0 -10 19 4.31 1.72 0 -10 19 5.22 1.34 0 -10 -19 6.20 1.77 0 -10 20 3.11 1.69 0 -10 -20 1.32 1.60 0 -10 20 2.72 1.29 0 -10 21 15.06 1.79 0 -10 -21 16.19 1.66 0 -10 21 19.07 1.37 0 -10 22 5.37 1.55 0 -10 -22 3.88 1.36 0 -10 23 4.80 1.48 0 -10 -23 6.11 1.23 0 -10 -24 0.57 1.00 0 -10 24 1.57 1.27 0 -10 -25 4.55 0.91 0 -10 25 3.14 1.12 0 -10 -26 1.11 0.76 0 -10 26 -0.14 0.94 0 -10 -27 0.59 0.67 0 -10 27 -0.50 0.81 0 -10 -28 -0.46 0.60 0 -10 28 0.12 0.66 0 -10 -29 3.13 0.55 0 -12 0 70.06 1.86 0 -12 1 8.15 0.89 0 -12 -1 10.33 3.11 0 -12 -1 9.05 0.89 0 -12 -1 7.57 1.39 0 -12 1 7.12 1.38 0 -12 -2 34.31 1.72 0 -12 -2 35.89 3.74 0 -12 -2 37.87 1.49 0 -12 2 37.75 1.30 0 -12 -2 37.42 1.32 0 -12 2 32.29 1.96 0 -12 -3 378.77 8.88 0 -12 -3 405.24 8.81 0 -12 3 425.24 9.02 0 -12 -3 423.51 11.05 0 -12 3 411.26 8.63 0 -12 -3 411.91 8.73 0 -12 3 396.16 8.75 0 -12 -3 417.51 8.66 0 -12 3 376.52 9.18 0 -12 4 8.35 1.86 0 -12 4 7.32 1.97 0 -12 -4 8.16 1.37 0 -12 -4 7.88 3.46 0 -12 -4 6.92 1.11 0 -12 4 6.65 1.19 0 -12 4 7.11 0.90 0 -12 -4 6.21 0.94 0 -12 -4 8.42 1.62 0 -12 -5 4.59 1.40 0 -12 -5 4.25 1.25 0 -12 5 5.68 1.76 0 -12 -5 6.90 3.54 0 -12 -5 6.09 1.07 0 -12 5 5.92 1.17 0 -12 5 7.00 0.86 0 -12 -5 6.04 0.91 0 -12 5 5.47 2.09 0 -12 -6 3.18 1.39 0 -12 6 3.36 1.84 0 -12 -6 3.69 1.20 0 -12 -6 7.59 3.70 0 -12 6 3.03 1.20 0 -12 6 2.87 0.86 0 -12 -6 2.91 0.93 0 -12 6 4.81 2.23 0 -12 -7 23.62 1.59 0 -12 7 20.64 2.09 0 -12 -7 23.38 1.38 0 -12 -7 19.91 3.74 0 -12 7 20.36 1.09 0 -12 7 19.60 1.47 0 -12 -7 21.39 1.17 0 -12 7 21.92 2.65 0 -12 -8 65.10 2.14 0 -12 8 58.00 2.63 0 -12 -8 61.68 1.91 0 -12 -8 65.95 4.31 0 -12 8 53.46 2.05 0 -12 8 58.05 1.73 0 -12 -8 58.87 1.82 0 -12 8 65.34 3.38 0 -12 -9 84.87 2.54 0 -12 -9 82.27 2.31 0 -12 9 84.50 2.99 0 -12 -9 92.73 4.65 0 -12 9 83.72 2.23 0 -12 9 79.70 2.55 0 -12 -9 84.48 2.34 0 -12 -10 12.08 1.42 0 -12 10 12.40 1.90 0 -12 -10 16.80 3.33 0 -12 10 14.06 1.54 0 -12 10 12.83 1.16 0 -12 -10 16.25 1.32 0 -12 10 19.13 3.07 0 -12 -11 100.76 2.90 0 -12 11 98.76 3.23 0 -12 -11 123.17 5.08 0 -12 11 97.86 3.06 0 -12 -11 115.82 2.97 0 -12 -12 51.91 1.93 0 -12 12 51.52 2.23 0 -12 12 54.03 2.21 0 -12 -12 59.48 2.15 0 -12 13 30.23 1.76 0 -12 13 30.50 1.85 0 -12 -13 34.26 1.86 0 -12 -13 30.38 1.48 0 -12 14 8.43 1.57 0 -12 14 6.55 1.35 0 -12 -14 10.14 1.70 0 -12 15 7.46 1.47 0 -12 15 6.98 1.20 0 -12 16 44.59 1.85 0 -12 16 34.61 1.46 0 -12 17 20.64 1.48 0 -12 18 0.17 1.17 0 -12 18 2.40 1.75 0 -12 19 1.93 1.61 0 -12 19 1.04 1.05 0 -12 20 3.24 1.50 0 -12 20 1.15 0.97 0 -12 21 1.22 1.36 0 -12 21 1.83 0.89 0 -12 22 4.12 0.80 0 -12 22 3.79 1.23 0 -12 -22 3.88 1.03 0 -12 23 4.41 0.69 0 -12 23 3.19 1.07 0 -12 -23 2.46 0.86 0 -12 24 0.01 0.91 0 -12 -24 0.18 0.71 0 -12 25 6.43 0.85 0 -12 -25 4.50 0.66 0 -12 26 0.86 0.66 0 -12 -26 0.40 0.51 0 -14 0 3.12 1.69 0 -14 0 2.43 0.86 0 -14 -1 4.10 1.74 0 -14 1 1.81 0.89 0 -14 -1 2.22 0.88 0 -14 -1 4.10 1.44 0 -14 2 47.79 1.52 0 -14 -2 44.23 1.71 0 -14 -2 43.96 1.50 0 -14 -2 42.00 1.92 0 -14 3 227.40 4.96 0 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35.73 1.60 0 -14 13 33.66 1.83 0 -14 -13 33.92 1.29 0 -14 14 4.19 1.33 0 -14 14 3.36 1.03 0 -14 14 5.64 2.41 0 -14 -14 2.96 1.53 0 -14 15 3.20 1.20 0 -14 15 0.92 2.12 0 -14 -15 1.13 1.60 0 -14 16 0.84 1.09 0 -14 16 -0.79 1.86 0 -14 -16 0.64 1.64 0 -14 17 11.84 1.12 0 -14 17 13.54 1.76 0 -14 18 9.53 0.99 0 -14 -18 4.61 1.40 0 -14 19 10.06 0.91 0 -14 20 7.52 0.76 0 -14 21 0.71 0.90 0 -14 21 1.84 0.62 0 -14 22 2.92 0.78 0 -16 0 9.10 0.89 0 -16 -1 1.85 1.26 0 -16 1 3.21 0.84 0 -16 -1 3.77 0.82 0 -16 2 8.93 0.94 0 -16 -2 8.42 0.88 0 -16 3 49.62 2.19 0 -16 -3 48.54 1.51 0 -16 3 51.29 1.57 0 -16 4 -0.93 1.28 0 -16 4 0.40 0.95 0 -16 4 0.60 1.71 0 -16 -4 -0.99 0.88 0 -16 5 28.73 1.98 0 -16 5 29.19 1.59 0 -16 -5 30.73 1.25 0 -16 6 53.38 2.32 0 -16 -6 58.40 1.71 0 -16 6 54.35 2.02 0 -16 7 1.63 1.32 0 -16 7 3.58 1.50 0 -16 -7 1.04 0.99 0 -16 8 11.52 1.44 0 -16 8 10.54 1.40 0 -16 -8 12.32 1.11 0 -16 9 4.53 1.37 0 -16 9 6.21 1.27 0 -16 -9 5.86 1.10 0 -16 10 2.73 1.35 0 -16 10 3.91 1.14 0 -16 -10 3.96 1.21 0 -16 11 53.33 1.66 0 -16 -11 58.44 1.98 0 -16 12 9.99 1.28 0 -16 -12 10.45 1.45 0 -16 -13 0.85 1.42 0 -16 13 0.26 1.07 0 -16 -14 2.14 1.46 0 -16 14 3.53 0.99 0 -16 -15 1.28 1.34 0 -16 15 2.57 0.87 0 -16 -16 12.20 1.26 0 -16 16 22.56 0.95 1 1 -35 1.65 0.66 1 1 -35 0.76 0.36 1 1 -34 0.03 0.75 1 1 -34 0.19 0.41 1 1 -33 0.05 0.46 1 1 -33 1.06 0.85 1 1 -32 1.38 0.51 1 1 -32 0.95 0.97 1 1 -31 0.41 0.57 1 1 -31 1.82 1.10 1 1 -30 3.66 0.69 1 1 -30 5.88 1.30 1 1 -29 1.78 0.77 1 1 -28 4.39 4.17 1 1 -28 2.38 0.89 1 1 -27 3.29 4.29 1 1 -27 0.66 0.96 1 1 -26 38.82 5.08 1 1 -26 34.23 1.42 1 1 -25 42.54 4.78 1 1 -25 29.88 1.34 1 1 -24 6.01 4.05 1 1 -24 0.55 1.00 1 1 -23 98.51 5.72 1 1 -23 72.91 2.09 1 1 -22 14.01 3.87 1 1 -22 8.84 1.00 1 1 -21 57.30 4.54 1 1 -21 39.97 1.44 1 1 -20 5.33 3.46 1 1 -20 0.13 0.93 1 1 -19 74.06 4.58 1 1 -18 4.43 3.20 1 1 -17 12.55 3.29 1 1 -16 19.17 3.33 1 1 -15 69.04 4.13 1 1 -14 431.30 11.10 1 1 -13 73.57 4.12 1 1 -12 9.50 3.02 1 -1 -12 7.53 0.62 1 1 -11 190.85 6.08 1 -1 -11 197.23 4.23 1 1 -10 39.39 3.31 1 -1 -10 43.02 1.24 1 1 -9 443.52 11.18 1 -1 -9 472.49 9.82 1 1 -8 525.07 12.93 1 -1 -8 570.73 11.78 1 1 -7 445.75 11.33 1 -1 -7 498.26 10.28 1 1 -6 342.57 8.60 1 -1 -6 363.12 7.58 1 1 -5 149.29 4.44 1 -1 -5 160.94 3.46 1 1 -4 815.82 17.39 1 -1 -4 835.33 16.95 -1 -1 4 810.64 16.90 1 1 -3 293.19 6.23 1 -1 -3 286.27 5.95 -1 -1 3 280.34 5.92 1 1 -2 2.80 0.52 1 -1 -2 2.65 0.40 1 1 -1 2004.24 41.05 1 -1 -1 1988.53 41.10 1 -1 0 164.77 3.49 1 1 1 364.73 7.61 1 1 2 72.80 1.84 -1 1 -2 67.15 1.85 -1 1 -4 830.99 18.48 -1 1 -5 50.89 4.46 -1 1 -6 22.09 4.13 -1 1 -7 208.90 6.91 -1 1 -8 85.40 4.98 -1 1 -9 20.32 4.07 -1 1 -10 327.43 9.35 -1 1 -11 68.17 4.62 -1 1 -12 14.12 3.84 -1 1 -13 614.87 15.18 -1 1 -14 7.38 3.67 -1 1 -15 63.67 4.68 -1 1 -16 3.68 3.72 -1 1 -17 166.18 6.91 -1 1 -18 7.59 0.94 -1 1 -18 8.41 3.81 -1 1 -19 0.77 0.85 -1 1 -19 -1.43 3.58 -1 1 -20 12.28 0.93 -1 1 -20 20.69 3.93 -1 1 -21 37.74 1.35 -1 1 -21 42.57 4.50 -1 1 -22 51.00 1.63 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3 -15 203.28 6.73 1 -3 -15 210.70 6.76 1 -3 -14 239.95 7.23 1 3 -14 247.87 7.30 1 -3 -13 235.92 7.46 1 3 -13 235.97 7.49 1 3 -12 125.69 5.09 1 -3 -12 124.47 5.04 1 -3 -12 132.79 3.31 1 3 -11 208.35 6.28 1 -3 -11 206.02 6.21 1 -3 -11 209.18 4.76 1 -3 -10 220.44 6.60 1 3 -10 222.66 6.65 1 -3 -9 363.59 9.33 1 3 -9 371.26 9.40 1 -3 -9 386.04 8.24 1 3 -8 485.81 11.69 1 -3 -8 477.94 11.63 1 -3 -8 511.83 10.73 1 3 -7 180.96 5.24 1 -3 -7 178.75 5.21 1 -3 -7 194.98 4.38 -1 -3 7 180.39 4.09 1 3 -6 529.11 11.76 1 -3 -6 526.06 11.77 1 -3 -6 548.45 11.35 -1 -3 6 522.43 11.17 1 3 -5 3.90 1.51 1 -3 -5 2.46 1.50 1 -3 -5 3.76 1.17 -1 -3 5 3.40 0.82 1 -3 -4 379.27 8.25 1 3 -4 372.56 8.23 1 -3 -4 390.57 8.27 -1 -3 4 387.37 8.15 1 3 -3 3479.99 72.97 1 -3 -3 3540.71 72.99 -1 -3 3 3637.10 73.06 1 -3 -3 3583.94 73.13 1 -3 -2 2013.10 41.10 1 3 -2 1994.03 41.10 1 -3 -2 1972.80 41.33 1 -3 -1 1149.74 23.89 1 -3 0 91.80 2.33 -1 -3 0 93.22 2.35 -1 -3 0 91.51 2.63 -1 3 -1 2.52 1.35 -1 3 -1 2.86 0.21 -1 -3 -1 2.37 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1.27 41 1 -10 0.42 1.24 41 1 -9 0.25 1.19 -41 1 8 0.37 0.66 -41 1 7 0.27 0.65 -41 1 6 0.88 0.65 -41 1 5 0.05 0.64 -41 1 4 -0.28 0.65 -41 1 3 0.29 0.66 -41 1 2 1.18 0.67 0 0 0 0.00 0.00 TITL 2022NCS7055a_RC1 in C2/c REM C2/c (#15 in standard setting) CELL 1.54184 34.450583 15.059423 30.101765 90.0000 100.8341 90.0000 ZERR 8.00 0.001096 0.000419 0.001421 0.0000 0.0035 0.0000 LATT 7 SYMM -x, y,-z+1/2 SFAC C H N O Zn I UNIT 624.00 640.00 96.00 48.00 24.00 48.00 SIZE 0.06 0.14 0.28 TREF HKLF 4 END _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 44107 _shelx_fab_file ; -41 1 2 6.4713 -1.8412 -41 1 3 2.0580 1.5527 -41 1 4 -0.1059 0.2955 -41 1 5 -0.6109 1.1275 -41 1 6 4.3431 -1.8341 -41 1 7 2.2497 -0.3513 -41 1 8 2.3047 0.0371 -41 1 9 -2.5291 0.3453 -41 1 10 0.4545 -0.2928 -41 1 11 -4.6442 -1.5539 -40 0 2 -3.6677 2.3374 -40 0 4 0.0348 1.8271 -40 0 6 4.6948 0.5280 -40 0 8 -5.3696 -1.1439 -40 0 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33 7 1 4.1462 0.0963 33 7 2 -2.2276 -1.0296 33 7 3 -1.0833 0.2059 33 7 4 -7.4128 -0.5349 33 7 5 2.5985 -0.9141 33 7 6 -0.2480 -0.6387 33 7 7 -1.8898 -0.7527 33 7 8 -2.5561 -0.9517 33 7 9 -2.3310 -0.2011 33 7 10 1.4878 -1.9666 33 7 11 2.8497 -0.2063 33 9 0 -0.7274 -0.3870 33 9 1 -1.9481 0.7302 33 9 2 5.4412 -0.2318 33 9 3 -7.3161 -0.2330 33 9 4 -1.6583 -0.3997 33 9 5 2.5943 0.9087 33 9 6 -3.9446 -0.0345 33 9 7 0.5849 0.0880 34 0 0 0.7520 0.7442 34 0 2 1.2421 -5.0447 34 0 4 -4.9858 1.6227 34 0 6 0.2773 -2.6320 34 0 8 5.6537 -8.7975 34 0 10 3.3946 -8.1015 34 0 12 -3.6448 -1.9416 34 0 14 -2.1897 -3.3130 34 2 0 2.3616 0.4944 34 2 1 -2.6934 0.5578 34 2 2 3.7572 -0.7882 34 2 3 -1.5177 0.3760 34 2 4 1.3581 0.4483 34 2 5 -4.4137 -1.3547 34 2 6 -2.6400 -0.4462 34 2 7 3.1658 0.5715 34 2 8 1.6485 -0.3872 34 2 9 3.6431 -1.0135 34 2 10 1.5440 -1.0112 34 2 11 0.1447 -0.4710 34 2 12 -1.0982 -0.9939 34 2 13 -0.8059 -1.3007 34 2 14 -0.8901 1.2193 34 4 0 0.6401 -0.9622 34 4 1 -3.8006 -0.1250 34 4 2 5.2192 -0.7552 34 4 3 3.7257 0.0160 34 4 4 -4.6509 0.3515 34 4 5 1.2776 0.2151 34 4 6 1.9339 0.5893 34 4 7 1.4399 0.1642 34 4 8 -1.0418 0.2228 34 4 9 0.2340 -0.0383 34 4 10 -3.4310 0.5618 34 4 11 -4.1307 0.9678 34 4 12 -0.0510 -1.8712 34 4 13 0.8960 0.5125 34 6 0 4.4078 0.5145 34 6 1 -3.9085 0.1521 34 6 2 0.7644 -0.4952 34 6 3 -0.9583 -0.5493 34 6 4 -1.1388 1.5902 34 6 5 5.9988 0.3138 34 6 6 -1.8561 0.9651 34 6 7 1.3360 0.9791 34 6 8 0.5285 0.5204 34 6 9 3.8544 -0.6644 34 6 10 0.7435 -0.2373 34 6 11 5.4611 -0.9364 34 8 0 -4.1663 -0.6341 34 8 1 -5.1420 0.3025 34 8 2 -1.9312 -0.2692 34 8 3 0.4890 -0.6600 34 8 4 -1.0975 0.9205 34 8 5 -2.6215 -0.8890 34 8 6 4.9368 1.9923 34 8 7 -4.1544 -1.6257 34 10 0 -2.4010 1.6412 35 1 0 2.3695 -2.6158 35 1 1 0.7866 -0.0143 35 1 2 -2.7327 -1.4446 35 1 3 1.2555 0.6483 35 1 4 3.1448 -0.5919 35 1 5 -3.7476 0.6879 35 1 6 2.0741 -0.4837 35 1 7 -7.4736 -0.9751 35 1 8 -1.4233 -1.7437 35 1 9 -0.9417 -1.8843 35 1 10 -1.4658 0.6516 35 1 11 -0.3338 -1.5610 35 1 12 -4.6344 0.6463 35 1 13 -0.8573 -4.0751 35 3 0 -3.9758 -0.0609 35 3 1 -4.6180 1.2605 35 3 2 -0.7831 -1.4085 35 3 3 0.9678 0.3352 35 3 4 -0.6502 0.6977 35 3 5 4.8842 1.2144 35 3 6 -3.3292 -0.0925 35 3 7 -0.3495 0.8229 35 3 8 -5.1717 -0.6874 35 3 9 1.8285 -0.1780 35 3 10 -2.0202 0.0424 35 3 11 2.7103 0.0441 35 3 12 -0.0716 0.1953 35 5 0 0.7034 -0.1133 35 5 1 -0.9792 -0.7238 35 5 2 0.5442 0.1232 35 5 3 3.5988 -0.3069 35 5 4 4.0456 0.1876 35 5 5 2.3941 -0.7636 35 5 6 -0.3025 0.3116 35 5 7 0.5626 0.0574 35 5 8 3.1245 0.1121 35 5 9 0.9032 -0.6543 35 5 10 2.2766 0.7746 35 7 0 0.2635 0.6809 35 7 1 0.8720 -0.0055 35 7 2 5.2239 0.9303 35 7 3 -5.7531 -0.6544 35 7 4 2.2373 0.9527 35 7 5 0.0646 -1.0486 35 7 6 1.3860 1.1046 35 7 7 -0.7376 -1.0009 35 9 0 -8.6660 0.8226 35 9 1 3.4729 -0.0843 36 0 0 -2.6450 -1.7129 36 0 2 3.8888 0.6762 36 0 4 0.5239 5.6873 36 0 6 -6.0014 5.1559 36 0 8 -2.9880 1.1913 36 0 10 -1.0194 2.5073 36 2 0 -6.8327 0.1811 36 2 1 1.6708 2.3374 36 2 2 -0.9562 0.3590 36 2 3 -2.0702 -0.0452 36 2 4 0.1331 0.0323 36 2 5 -4.2967 -0.4358 36 2 6 -1.8070 0.1539 36 2 7 -1.5588 -0.4650 36 2 8 -1.8052 -0.1913 36 2 9 -0.6550 -1.3360 36 2 10 -3.1363 2.2611 36 2 11 2.3724 1.0924 36 4 0 -1.9776 -0.6640 36 4 1 3.8322 0.0697 36 4 2 0.9703 -0.2722 36 4 3 3.2655 -0.1079 36 4 4 -1.6141 0.8207 36 4 5 -0.7780 0.2321 36 4 6 5.9769 0.9500 36 4 7 2.4156 0.0497 36 4 8 0.0237 0.3028 36 4 9 4.5366 0.3528 36 6 0 -2.5689 -0.7529 36 6 1 -3.4120 -0.9238 36 6 2 -0.6733 -0.3996 36 6 3 0.5843 -0.5172 36 6 4 -0.2057 -1.1463 36 6 5 -2.4205 -0.5376 36 6 6 -0.2872 -0.2339 36 6 7 -3.6019 0.3246 36 8 0 2.7782 -0.3276 36 8 1 -3.2914 -0.9636 36 8 2 1.4558 -0.1676 37 1 0 0.7122 -0.9391 37 1 1 2.8739 -0.1632 37 1 2 -4.2013 -1.2630 37 1 3 2.9113 0.4282 37 1 4 0.7978 0.4116 37 1 5 5.5588 -0.1421 37 1 6 0.8631 -2.1602 37 1 7 -0.6020 -0.0223 37 1 8 2.4796 -1.2407 37 1 9 -0.0308 -0.6946 37 3 0 0.6091 0.5454 37 3 1 -0.9228 -0.8333 37 3 2 6.8324 0.6067 37 3 3 2.1523 -0.8466 37 3 4 -0.2672 0.8541 37 3 5 1.9884 -0.3150 37 3 6 2.3047 0.4684 37 3 7 -0.4958 -0.0237 37 3 8 -1.1223 -0.9273 37 5 0 -3.6481 1.0382 37 5 1 -1.9969 0.7050 37 5 2 3.0879 1.0620 37 5 3 -3.1191 -0.9625 37 5 4 1.4863 0.9525 37 5 5 -1.5606 -0.3794 37 5 6 -3.4936 1.0728 37 7 0 -3.4070 -1.0338 37 7 1 2.5529 0.1388 37 7 2 -4.4518 -1.8545 38 0 0 2.8086 -2.7946 38 0 2 -2.9430 -1.7516 38 0 4 0.6340 1.2516 38 0 6 -2.5851 1.4991 38 0 8 2.0528 -2.7019 38 2 0 1.2871 -0.9142 38 2 1 0.3612 0.9280 38 2 2 3.1438 -0.5727 38 2 3 0.4376 -1.2228 38 2 4 1.4508 -1.1191 38 2 5 -0.3117 -0.3340 38 2 6 1.7603 0.8891 38 2 7 1.6314 -1.5532 38 4 0 3.4769 0.2066 38 4 1 -2.0074 -0.1107 38 4 2 1.6018 1.0761 38 4 3 -0.6286 0.2461 38 4 4 -3.0555 -0.7639 38 4 5 -3.7210 -0.5389 38 6 0 0.5702 -1.2095 38 6 1 -3.9976 -0.3514 39 1 0 -3.4384 0.0150 39 1 1 0.2685 -2.4355 39 1 2 -1.3812 0.4032 39 1 3 -0.6816 -0.9186 39 1 4 -1.0057 2.6465 39 1 5 0.8632 -0.4724 39 3 0 -1.6760 -0.2364 39 3 1 -5.2226 -1.0181 39 3 2 2.2122 0.9430 39 3 3 -3.6496 -0.4718 39 3 4 -0.9824 -0.5226 39 5 0 -3.6214 -0.4386 40 0 0 3.1489 -1.1236 40 0 2 0.7368 -1.6633 40 2 0 -2.4858 0.8477 40 2 1 -2.2340 -0.3633 40 2 2 -0.3010 0.7998 0 0 0 0.0 0.0 ; _shelx_fab_checksum 79499 _olex2_date_sample_data_collection 2022-03-10 _olex2_date_sample_submission 2022-03-10 _olex2_submission_original_sample_id 4_1_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 4.656 _oxdiff_exptl_absorpt_empirical_full_min 0.392 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 I304 I 0.61605(5) 0.26103(9) 0.55594(8) 0.0842(3) Uani 0.7754 1 d D . P A 1 I303 I 0.52488(3) 0.34798(11) 0.63653(4) 0.0874(3) Uani 0.7754 1 d D . P A 1 I302 I 0.88522(14) 0.26043(19) 0.92118(19) 0.217(3) Uani 0.4845 1 d D . P B 1 I306 I 0.62449(8) 0.84321(16) 0.19179(9) 0.1097(5) Uani 0.4502 1 d D . P C 1 I301 I 0.84581(19) 0.4308(6) 1.0254(2) 0.244(4) Uani 0.4845 1 d D . P B 1 Zn32 Zn 0.57971(8) 0.37635(17) 0.59372(10) 0.0680(8) Uani 0.7754 1 d D . P A 1 I305 I 0.73029(7) 0.76606(14) 0.29124(9) 0.1113(6) Uani 0.4502 1 d D . P C 1 Zn30 Zn 0.8694(4) 0.4115(7) 0.9513(3) 0.127(4) Uani 0.4845 1 d D . P B 1 Zn33 Zn 0.66949(13) 0.8619(4) 0.26761(16) 0.0868(9) Uani 0.4502 1 d D . P C 1 N302 N 0.71913(12) 0.5517(2) 0.77513(18) 0.0760(13) Uani 1 1 d . . . . . N309 N 0.51772(14) 0.7681(3) 0.47414(16) 0.0754(12) Uani 1 1 d . . . . . N308 N 0.56982(15) 0.7227(3) 0.43903(19) 0.0794(14) Uani 1 1 d . . . . . N304 N 0.68151(14) 0.6790(3) 0.7502(2) 0.0838(15) Uani 1 1 d . . . . . N310 N 0.53501(15) 0.8569(3) 0.4163(2) 0.0831(15) Uani 1 1 d . . . . . N303 N 0.73308(14) 0.6883(3) 0.8145(2) 0.0826(14) Uani 1 1 d . . . . . N307 N 0.56242(14) 0.4773(3) 0.54758(18) 0.0762(12) Uani 1 1 d D . . . . N306 N 0.62077(13) 0.4490(3) 0.63909(18) 0.0757(12) Uani 1 1 d D . . . . N311 N 0.41673(18) 1.0123(4) 0.4536(3) 0.1014(19) Uani 1 1 d . . . . . C321 C 0.54982(16) 0.6283(4) 0.4950(2) 0.0726(14) Uani 1 1 d . . . . . N301 N 0.82664(15) 0.4713(3) 0.9040(2) 0.106(2) Uani 1 1 d D . . . . C326 C 0.48037(17) 0.9019(4) 0.4498(3) 0.0822(18) Uani 1 1 d . . . . . C303 C 0.76879(16) 0.5562(4) 0.8422(2) 0.0847(18) Uani 1 1 d . . . . . C316 C 0.66710(14) 0.5423(3) 0.7092(2) 0.0698(14) Uani 1 1 d . . . . . C308 C 0.69055(15) 0.5936(3) 0.7474(2) 0.0732(15) Uani 1 1 d . . . . . N305 N 0.6859(2) 1.0035(3) 0.7786(3) 0.112(2) Uani 1 1 d . . . . . C320 C 0.52590(16) 0.6102(4) 0.5262(2) 0.0765(16) Uani 1 1 d . . . . . H320 H 0.505130 0.649279 0.530048 0.092 Uiso 1 1 calc R U . . . C323 C 0.54505(17) 0.7125(4) 0.4675(2) 0.0750(15) Uani 1 1 d . . . . . C307 C 0.70498(17) 0.7243(4) 0.7829(3) 0.0828(17) Uani 1 1 d . . . . . C306 C 0.73863(15) 0.6015(3) 0.8087(2) 0.0746(15) Uani 1 1 d . . . . . C319 C 0.53317(16) 0.5344(4) 0.5513(2) 0.0747(14) Uani 1 1 d . . . . . H319 H 0.516705 0.521308 0.572423 0.090 Uiso 1 1 calc R U . . . C324 C 0.51303(17) 0.8394(4) 0.4465(2) 0.0764(16) Uani 1 1 d . . . . . C314 C 0.64979(18) 0.4098(4) 0.6682(2) 0.0865(18) Uani 1 1 d . . . . . H314 H 0.654446 0.348370 0.664434 0.104 Uiso 1 1 calc R U . . . C315 C 0.67318(17) 0.4537(4) 0.7032(2) 0.0870(18) Uani 1 1 d . . . . . H315 H 0.693404 0.422854 0.723137 0.104 Uiso 1 1 calc R U . . . C325 C 0.56364(18) 0.7968(4) 0.4141(2) 0.0810(16) Uani 1 1 d . . . . . C333 C 0.5898(2) 0.8133(4) 0.3816(2) 0.0877(18) Uani 1 1 d . . . . . N312 N 0.6399(2) 0.8440(4) 0.3222(3) 0.113(2) Uani 1 1 d D . . . . C328 C 0.43212(19) 0.9626(4) 0.4895(3) 0.094(2) Uani 1 1 d . . . . . H328 H 0.421302 0.964844 0.516277 0.113 Uiso 1 1 calc R U . . . C309 C 0.69837(18) 0.8218(4) 0.7833(3) 0.0875(18) Uani 1 1 d . . . . . C327 C 0.46450(19) 0.9071(4) 0.4871(3) 0.092(2) Uani 1 1 d . . . . . H327 H 0.475459 0.872223 0.512721 0.110 Uiso 1 1 calc R U . . . C5 C 0.5838(2) 0.4937(5) 0.5160(3) 0.101(2) Uani 1 1 d . . . . . H5 H 0.603354 0.451625 0.511752 0.121 Uiso 1 1 calc R U . . . C304 C 0.7758(2) 0.4678(4) 0.8396(3) 0.112(3) Uani 1 1 d . . . . . H304 H 0.760463 0.433720 0.816074 0.134 Uiso 1 1 calc R U . . . C302 C 0.79203(19) 0.6019(4) 0.8772(3) 0.095(2) Uani 1 1 d . . . . . H302 H 0.788882 0.664059 0.880515 0.114 Uiso 1 1 calc R U . . . C322 C 0.5791(2) 0.5695(5) 0.4886(3) 0.101(2) Uani 1 1 d . . . . . H322 H 0.595249 0.579988 0.466787 0.121 Uiso 1 1 calc R U . . . C301 C 0.8200(2) 0.5553(4) 0.9073(3) 0.107(3) Uani 1 1 d . . . . . H301 H 0.835188 0.586949 0.931870 0.129 Uiso 1 1 calc R U . . . C334 C 0.5811(3) 0.8751(6) 0.3479(4) 0.116(3) Uani 1 1 d . . . . . H334 H 0.556867 0.907016 0.343875 0.139 Uiso 1 1 calc R U . . . C329 C 0.4317(3) 1.0036(7) 0.4170(4) 0.141(4) Uani 1 1 d . . . . . H329 H 0.419254 1.035683 0.391015 0.169 Uiso 1 1 calc R U . D 4 C305 C 0.8041(2) 0.4281(4) 0.8698(4) 0.146(5) Uani 1 1 d . . . . . H305 H 0.808247 0.366224 0.866723 0.175 Uiso 1 1 calc R U . . . C317 C 0.6395(2) 0.5837(4) 0.6777(3) 0.125(3) Uani 1 1 d . . . . . H317 H 0.635760 0.646090 0.679249 0.150 Uiso 1 1 calc R U . . . C310 C 0.7217(2) 0.8770(4) 0.8123(4) 0.124(3) Uani 1 1 d . . . . . H310 H 0.742875 0.854634 0.834294 0.149 Uiso 1 1 calc R U . . . C311 C 0.7135(3) 0.9687(6) 0.8087(5) 0.149(5) Uani 1 1 d . . . . . H311 H 0.729232 1.007365 0.829614 0.179 Uiso 1 1 calc R U . . . C330 C 0.4639(3) 0.9520(7) 0.4128(4) 0.136(4) Uani 1 1 d . . . . . H330 H 0.474282 0.951155 0.385646 0.163 Uiso 1 1 calc R U . . . C332 C 0.6238(3) 0.7676(5) 0.3850(4) 0.120(3) Uani 1 1 d . . . . . H332 H 0.630846 0.723992 0.407891 0.144 Uiso 1 1 calc R U . . . C318 C 0.6172(2) 0.5358(4) 0.6439(3) 0.118(3) Uani 1 1 d . . . . . H318 H 0.597977 0.566398 0.622522 0.142 Uiso 1 1 calc R U . . . C335 C 0.6072(4) 0.8903(6) 0.3204(5) 0.140(4) Uani 1 1 d . . . . . H335 H 0.601700 0.936608 0.298680 0.168 Uiso 1 1 calc R U . . . C331 C 0.6485(3) 0.7852(6) 0.3544(4) 0.126(3) Uani 1 1 d . . . . . H331 H 0.672598 0.753203 0.357087 0.151 Uiso 1 1 calc R U . . . C312 C 0.6649(4) 0.9503(5) 0.7517(4) 0.151(4) Uani 1 1 d . . . . . H312 H 0.644102 0.975332 0.730047 0.182 Uiso 1 1 calc R U . . . C313 C 0.6693(3) 0.8609(5) 0.7509(3) 0.123(3) Uani 1 1 d . . . . . H313 H 0.652864 0.825745 0.728681 0.148 Uiso 1 1 calc R U . . . I402 I 0.88146(9) 0.26138(19) 0.9182(2) 0.172(2) Uani 0.4554 1 d D . P B 2 Zn41 Zn 0.8660(4) 0.4056(6) 0.9551(3) 0.114(3) Uani 0.4554 1 d D . P B 2 I401 I 0.84266(17) 0.4370(3) 1.02848(18) 0.1530(19) Uani 0.4554 1 d D . P B 2 I405 I 0.74594(8) 0.78179(14) 0.31706(13) 0.1957(14) Uani 0.5168 1 d D . P C 2 Zn43 Zn 0.68263(16) 0.8591(3) 0.28260(19) 0.1385(18) Uani 0.5168 1 d D . P C 2 I406 I 0.64305(12) 0.82621(17) 0.20314(11) 0.2107(16) Uani 0.5168 1 d D . P C 2 I505 I 0.7621(4) 0.8065(11) 0.3546(4) 0.080 Uiso 0.0329 1 d . U P C 3 I506 I 0.6789(4) 0.7936(9) 0.2298(5) 0.080 Uiso 0.0329 1 d . U P C 3 Zn53 Zn 0.6986(9) 0.862(2) 0.3111(10) 0.080 Uiso 0.0329 1 d . U P C 3 I502 I 0.8972(4) 0.2657(8) 0.8922(3) 0.080 Uiso 0.06 1 d . U P B 3 I501 I 0.8537(4) 0.4014(7) 1.0087(4) 0.080 Uiso 0.06 1 d . U P B 3 Zn51 Zn 0.8775(8) 0.3996(18) 0.9324(7) 0.080 Uiso 0.06 1 d . U P B 3 I404 I 0.6270(2) 0.2787(4) 0.5541(4) 0.102(2) Uani 0.1768 1 d D . P A 2 Zn42 Zn 0.5830(4) 0.3770(6) 0.5915(4) 0.103(8) Uani 0.1768 1 d D . P A 2 I403 I 0.5240(4) 0.3461(8) 0.6277(4) 0.209(6) Uani 0.1768 1 d D . P A 2 I504 I 0.6041(3) 0.2601(7) 0.5781(4) 0.080 Uiso 0.0478 1 d . U P A 3 I503 I 0.5149(7) 0.3726(12) 0.6400(7) 0.080 Uiso 0.0478 1 d . U P A 3 Zn52 Zn 0.5679(9) 0.3868(18) 0.6088(9) 0.080 Uiso 0.0478 1 d . U P A 3 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 I304 0.0882(6) 0.0447(7) 0.1120(5) -0.0018(6) -0.0010(5) 0.0043(4) I303 0.0803(5) 0.0864(6) 0.0885(5) -0.0077(4) -0.0020(4) -0.0169(4) I302 0.210(4) 0.0507(12) 0.298(5) -0.0137(16) -0.189(4) 0.0173(12) I306 0.1496(12) 0.0586(6) 0.1099(9) -0.0069(6) -0.0036(8) -0.0125(7) I301 0.100(3) 0.385(7) 0.216(5) 0.197(5) -0.048(3) -0.064(3) Zn32 0.0636(9) 0.0556(15) 0.0750(13) 0.0012(9) -0.0117(9) -0.0015(8) I305 0.1131(11) 0.0496(7) 0.1722(15) 0.0230(7) 0.0293(9) 0.0150(6) Zn30 0.085(4) 0.090(4) 0.173(6) 0.068(4) -0.065(4) -0.039(3) Zn33 0.0929(14) 0.0414(13) 0.119(2) 0.0059(12) 0.0015(13) -0.0030(10) N302 0.064(2) 0.0338(18) 0.112(3) 0.004(2) -0.028(2) -0.0079(17) N309 0.080(3) 0.049(2) 0.082(3) 0.000(2) -0.025(2) 0.009(2) N308 0.083(3) 0.053(2) 0.088(3) 0.002(2) -0.020(3) 0.006(2) N304 0.078(3) 0.036(2) 0.118(4) 0.002(2) -0.030(3) -0.0029(19) N310 0.081(3) 0.055(3) 0.096(3) 0.012(2) -0.029(3) -0.003(2) N303 0.076(3) 0.041(2) 0.114(4) -0.006(2) -0.024(2) -0.0074(19) N307 0.076(3) 0.067(3) 0.078(3) -0.001(2) -0.006(2) 0.007(2) N306 0.069(2) 0.043(2) 0.100(3) 0.008(2) -0.023(2) -0.0012(18) N311 0.085(3) 0.072(3) 0.126(5) -0.010(3) -0.035(3) 0.017(3) C321 0.066(3) 0.053(3) 0.087(3) 0.006(2) -0.017(3) 0.006(2) N301 0.080(3) 0.053(3) 0.155(5) 0.026(3) -0.054(3) -0.018(2) C326 0.072(3) 0.051(3) 0.105(5) 0.001(3) -0.031(3) 0.002(2) C303 0.068(3) 0.049(3) 0.117(5) 0.008(3) -0.033(3) -0.014(2) C316 0.058(2) 0.038(2) 0.100(4) -0.002(2) -0.020(2) -0.0074(19) C308 0.063(3) 0.033(2) 0.109(4) 0.001(2) -0.020(3) -0.0029(19) N305 0.123(5) 0.041(3) 0.172(7) 0.014(3) 0.030(5) 0.011(3) C320 0.068(3) 0.055(3) 0.093(4) -0.003(3) -0.018(3) 0.003(2) C323 0.074(3) 0.061(3) 0.079(3) 0.007(3) -0.012(3) 0.005(3) C307 0.070(3) 0.045(3) 0.120(5) 0.003(3) -0.017(3) -0.004(2) C306 0.066(3) 0.041(2) 0.104(4) 0.002(2) -0.015(3) -0.005(2) C319 0.064(3) 0.066(3) 0.084(3) 0.003(3) -0.011(2) 0.006(2) C324 0.067(3) 0.056(3) 0.092(4) -0.002(3) -0.023(3) -0.006(2) C314 0.091(4) 0.044(3) 0.103(4) -0.003(3) -0.035(3) 0.003(3) C315 0.079(3) 0.050(3) 0.112(4) 0.000(3) -0.034(3) 0.013(2) C325 0.084(3) 0.062(3) 0.087(4) 0.006(3) -0.012(3) 0.001(3) C333 0.096(4) 0.063(3) 0.092(4) -0.001(3) -0.011(3) -0.002(3) N312 0.145(6) 0.051(3) 0.149(6) 0.007(3) 0.038(5) -0.004(3) C328 0.080(3) 0.059(3) 0.126(5) -0.004(3) -0.028(3) 0.007(3) C309 0.080(3) 0.045(3) 0.128(5) -0.004(3) -0.005(3) 0.005(3) C327 0.081(3) 0.070(4) 0.105(5) -0.001(3) -0.029(3) 0.017(3) C5 0.110(5) 0.071(4) 0.114(5) 0.018(4) 0.003(4) 0.040(4) C304 0.093(4) 0.048(3) 0.158(7) -0.001(3) -0.069(4) -0.010(3) C302 0.089(4) 0.053(3) 0.119(5) 0.013(3) -0.041(3) -0.010(3) C322 0.118(5) 0.083(4) 0.102(5) 0.016(4) 0.019(4) 0.034(4) C301 0.094(4) 0.064(4) 0.133(6) 0.022(4) -0.060(4) -0.024(3) C334 0.107(5) 0.101(6) 0.141(7) 0.042(5) 0.024(5) 0.009(4) C329 0.120(6) 0.118(7) 0.160(9) 0.041(6) -0.037(6) 0.064(6) C305 0.124(5) 0.044(3) 0.218(10) 0.029(4) -0.100(6) -0.016(3) C317 0.123(5) 0.049(3) 0.162(7) 0.006(4) -0.081(5) -0.002(3) C310 0.113(5) 0.047(3) 0.185(9) -0.022(4) -0.041(5) -0.004(3) C311 0.124(7) 0.060(4) 0.254(14) -0.040(6) 0.013(8) -0.024(5) C330 0.122(6) 0.140(8) 0.135(7) 0.046(6) -0.003(5) 0.061(6) C332 0.152(8) 0.076(5) 0.132(7) 0.020(4) 0.031(6) 0.027(5) C318 0.112(5) 0.052(3) 0.153(7) -0.002(4) -0.074(5) 0.004(3) C335 0.161(9) 0.076(5) 0.182(11) 0.028(6) 0.032(8) 0.010(6) C331 0.138(7) 0.081(5) 0.167(9) 0.002(6) 0.049(7) 0.016(5) C312 0.192(10) 0.050(4) 0.186(10) -0.013(5) -0.031(8) 0.016(5) C313 0.150(7) 0.053(3) 0.141(7) -0.010(4) -0.038(6) 0.020(4) I402 0.0947(11) 0.0658(15) 0.308(5) 0.0522(18) -0.0837(19) -0.0135(8) Zn41 0.082(3) 0.063(2) 0.164(6) 0.032(4) -0.058(3) -0.023(3) I401 0.111(3) 0.188(3) 0.138(3) 0.072(2) -0.033(2) -0.043(2) I405 0.199(3) 0.0668(11) 0.362(4) 0.0797(19) 0.157(3) 0.0547(14) Zn43 0.201(6) 0.0347(12) 0.202(5) -0.002(3) 0.094(4) -0.013(3) I406 0.360(5) 0.1032(17) 0.203(3) -0.0706(17) 0.140(3) -0.120(2) I404 0.139(6) 0.036(2) 0.115(3) 0.0065(17) -0.018(4) -0.001(2) Zn42 0.139(12) 0.020(4) 0.114(10) 0.005(4) -0.066(8) -0.001(4) I403 0.244(9) 0.144(6) 0.182(8) 0.053(5) -0.105(6) -0.128(6) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist 1 0 0 0.0399 -1 0 0 0.0932 0 -1 0 0.1255 1 2 0 0.1396 -2 1 0 0.1659 -1 -1 0 0.1334 2 -1 0 0.0944 0 0 -1 0.0305 0 0 1 0.0305 -1 0 2 0.0456 1 0 -2 0.0399 1 -1 -2 0.0874 -1 -1 2 0.1021 -1 0 1 0.0589 2 0 1 0.0286 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 I303 Zn32 I304 126.58(11) . . ? N307 Zn32 I304 107.8(2) . . ? N307 Zn32 I303 108.62(19) . . ? N307 Zn32 N306 97.4(2) . . ? N306 Zn32 I304 108.82(18) . . ? N306 Zn32 I303 103.7(2) . . ? I301 Zn30 I302 122.9(5) . . ? N311 Zn30 I302 107.4(5) 8_566 . ? N311 Zn30 I301 107.5(5) 8_566 . ? N311 Zn30 N301 104.4(5) 8_566 . ? N301 Zn30 I302 108.5(4) . . ? N301 Zn30 I301 104.7(5) . . ? I306 Zn33 I305 121.7(2) . . ? N305 Zn33 I306 110.4(3) 6_575 . ? N305 Zn33 I305 108.7(3) 6_575 . ? N312 Zn33 I306 112.7(3) . . ? N312 Zn33 I305 101.7(3) . . ? N312 Zn33 N305 98.9(4) . 6_575 ? C308 N302 C306 114.7(4) . . ? C323 N309 C324 114.9(6) . . ? C323 N308 C325 113.8(5) . . ? C308 N304 C307 115.1(4) . . ? C324 N310 C325 114.8(5) . . ? C306 N303 C307 113.9(5) . . ? C319 N307 Zn32 122.7(5) . . ? C319 N307 Zn42 126.5(6) . . ? C319 N307 Zn52 105.5(8) . . ? C5 N307 Zn32 119.2(4) . . ? C5 N307 C319 117.6(5) . . ? C5 N307 Zn42 115.3(5) . . ? C5 N307 Zn52 135.9(8) . . ? C314 N306 Zn32 122.0(3) . . ? C314 N306 Zn42 121.5(4) . . ? C314 N306 Zn52 124.7(8) . . ? C318 N306 Zn32 121.6(4) . . ? C318 N306 C314 116.0(5) . . ? C318 N306 Zn42 122.5(4) . . ? C318 N306 Zn52 113.4(8) . . ? Zn30 N311 Zn41 3.1(5) 8_465 8_465 ? C328 N311 Zn30 123.3(7) . 8_465 ? C328 N311 Zn41 120.4(7) . 8_465 ? C328 N311 Zn51 143.5(10) . 8_465 ? C329 N311 Zn30 118.6(6) . 8_465 ? C329 N311 C328 117.7(6) . . ? C329 N311 Zn41 121.7(6) . 8_465 ? C329 N311 Zn51 98.8(8) . 8_465 ? C320 C321 C323 121.4(5) . . ? C322 C321 C320 120.6(6) . . ? C322 C321 C323 118.0(6) . . ? C301 N301 Zn30 119.3(5) . . ? C301 N301 C305 116.7(5) . . ? C301 N301 Zn41 120.3(5) . . ? C301 N301 Zn51 128.2(8) . . ? C305 N301 Zn30 124.0(5) . . ? C305 N301 Zn41 122.5(5) . . ? C305 N301 Zn51 112.6(8) . . ? C327 C326 C324 121.8(6) . . ? C327 C326 C330 118.4(7) . . ? C330 C326 C324 119.6(8) . . ? C304 C303 C306 121.6(5) . . ? C304 C303 C302 116.7(5) . . ? C302 C303 C306 121.7(5) . . ? C315 C316 C308 122.2(4) . . ? C317 C316 C308 120.4(5) . . ? C317 C316 C315 117.3(5) . . ? N302 C308 N304 125.2(5) . . ? N302 C308 C316 118.0(4) . . ? N304 C308 C316 116.8(4) . . ? Zn33 N305 Zn53 39.7(8) 6_576 6_576 ? C311 N305 Zn33 129.6(6) . 6_576 ? C311 N305 Zn43 113.8(6) . 6_576 ? C311 N305 Zn53 90.2(10) . 6_576 ? C312 N305 Zn33 113.8(7) . 6_576 ? C312 N305 C311 116.6(7) . . ? C312 N305 Zn43 129.6(7) . 6_576 ? C312 N305 Zn53 152.5(10) . 6_576 ? C321 C320 H320 121.1 . . ? C319 C320 C321 117.9(5) . . ? C319 C320 H320 121.1 . . ? N309 C323 N308 126.6(5) . . ? N309 C323 C321 117.5(6) . . ? N308 C323 C321 115.8(5) . . ? N304 C307 N303 125.0(5) . . ? N304 C307 C309 115.9(5) . . ? N303 C307 C309 119.0(5) . . ? N302 C306 N303 125.7(5) . . ? N302 C306 C303 116.7(5) . . ? N303 C306 C303 117.6(5) . . ? N307 C319 C320 123.5(6) . . ? N307 C319 H319 118.2 . . ? C320 C319 H319 118.2 . . ? N309 C324 C326 117.8(7) . . ? N310 C324 N309 124.7(6) . . ? N310 C324 C326 117.5(6) . . ? N306 C314 H314 118.3 . . ? N306 C314 C315 123.5(5) . . ? C315 C314 H314 118.3 . . ? C316 C315 C314 119.3(5) . . ? C316 C315 H315 120.4 . . ? C314 C315 H315 120.4 . . ? N308 C325 N310 124.9(7) . . ? N308 C325 C333 117.4(6) . . ? N310 C325 C333 117.7(6) . . ? C334 C333 C325 122.0(7) . . ? C332 C333 C325 119.8(7) . . ? C332 C333 C334 118.2(8) . . ? C335 N312 Zn33 115.8(7) . . ? C335 N312 Zn43 127.8(7) . . ? C335 N312 Zn53 139.3(11) . . ? C331 N312 Zn33 126.3(7) . . ? C331 N312 C335 117.5(9) . . ? C331 N312 Zn43 114.6(7) . . ? C331 N312 Zn53 96.5(11) . . ? N311 C328 H328 120.4 . . ? N311 C328 C327 119.2(8) . . ? C327 C328 H328 120.4 . . ? C310 C309 C307 122.5(6) . . ? C310 C309 C313 117.1(6) . . ? C313 C309 C307 120.2(6) . . ? C326 C327 C328 122.0(7) . . ? C326 C327 H327 119.0 . . ? C328 C327 H327 119.0 . . ? N307 C5 H5 118.2 . . ? N307 C5 C322 123.6(6) . . ? C322 C5 H5 118.2 . . ? C303 C304 H304 119.6 . . ? C305 C304 C303 120.8(6) . . ? C305 C304 H304 119.6 . . ? C303 C302 H302 120.7 . . ? C303 C302 C301 118.7(6) . . ? C301 C302 H302 120.7 . . ? C321 C322 C5 116.6(7) . . ? C321 C322 H322 121.7 . . ? C5 C322 H322 121.7 . . ? N301 C301 C302 123.8(6) . . ? N301 C301 H301 118.1 . . ? C302 C301 H301 118.1 . . ? C333 C334 H334 120.4 . . ? C335 C334 C333 119.3(8) . . ? C335 C334 H334 120.4 . . ? N311 C329 H329 117.1 . . ? N311 C329 C330 125.8(8) . . ? N311 C329 Zn51 49.8(6) . 8_465 ? C330 C329 H329 117.1 . . ? C330 C329 Zn51 174.2(11) . 8_465 ? N301 C305 C304 123.2(6) . . ? N301 C305 H305 118.4 . . ? C304 C305 H305 118.4 . . ? C316 C317 H317 120.0 . . ? C318 C317 C316 120.0(6) . . ? C318 C317 H317 120.0 . . ? C309 C310 H310 121.2 . . ? C309 C310 C311 117.7(8) . . ? C311 C310 H310 121.2 . . ? N305 C311 C310 124.2(9) . . ? N305 C311 H311 117.9 . . ? C310 C311 H311 117.9 . . ? C326 C330 C329 116.7(10) . . ? C326 C330 H330 121.7 . . ? C329 C330 H330 121.7 . . ? C333 C332 H332 120.5 . . ? C333 C332 C331 118.9(8) . . ? C331 C332 H332 120.5 . . ? N306 C318 C317 123.6(6) . . ? N306 C318 H318 118.2 . . ? C317 C318 H318 118.2 . . ? N312 C335 C334 123.2(9) . . ? N312 C335 H335 118.4 . . ? C334 C335 H335 118.4 . . ? N312 C331 C332 122.7(9) . . ? N312 C331 H331 118.7 . . ? C332 C331 H331 118.7 . . ? N305 C312 H312 117.0 . . ? N305 C312 C313 126.0(10) . . ? C313 C312 H312 117.0 . . ? C309 C313 H313 120.8 . . ? C312 C313 C309 118.4(8) . . ? C312 C313 H313 120.8 . . ? N311 Zn41 I402 104.2(5) 8_566 . ? N311 Zn41 I401 107.6(4) 8_566 . ? N301 Zn41 N311 97.5(5) . 8_566 ? N301 Zn41 I402 104.0(4) . . ? N301 Zn41 I401 106.5(5) . . ? I401 Zn41 I402 131.9(5) . . ? N305 Zn43 I405 115.6(3) 6_575 . ? N305 Zn43 I406 99.4(3) 6_575 . ? N312 Zn43 N305 101.2(3) . 6_575 ? N312 Zn43 I405 111.5(3) . . ? N312 Zn43 I406 101.8(3) . . ? I405 Zn43 I406 124.2(2) . . ? N305 Zn53 I505 127.7(15) 6_575 . ? N305 Zn53 I506 87.3(10) 6_575 . ? N312 Zn53 N305 93.9(13) . 6_575 ? N312 Zn53 I505 130.3(15) . . ? N312 Zn53 I506 90.6(11) . . ? I505 Zn53 I506 114.3(13) . . ? N311 Zn51 N301 105.2(12) 8_566 . ? N311 Zn51 C329 31.4(5) 8_566 8_566 ? N311 Zn51 I502 118.7(12) 8_566 . ? N311 Zn51 I501 91.0(9) 8_566 . ? N301 Zn51 C329 102.8(11) . 8_566 ? N301 Zn51 I502 119.8(11) . . ? N301 Zn51 I501 88.7(8) . . ? C329 Zn51 I502 95.8(9) 8_566 . ? C329 Zn51 I501 122.4(10) 8_566 . ? I502 Zn51 I501 126.7(12) . . ? N307 Zn42 N306 99.1(4) . . ? N307 Zn42 I404 108.0(6) . . ? N307 Zn42 I403 101.8(6) . . ? N306 Zn42 I404 105.5(6) . . ? N306 Zn42 I403 104.5(6) . . ? I404 Zn42 I403 133.1(5) . . ? N307 Zn52 I504 97.3(11) . . ? N306 Zn52 N307 91.1(12) . . ? N306 Zn52 I504 92.8(11) . . ? N306 Zn52 I503 125.1(14) . . ? I503 Zn52 N307 116.9(13) . . ? I503 Zn52 I504 125.5(13) . . ? 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 I304 Zn32 2.532(3) . ? I303 Zn32 2.515(3) . ? I302 Zn30 2.546(9) . ? I306 Zn33 2.522(4) . ? I301 Zn30 2.528(10) . ? Zn32 N307 2.069(5) . ? Zn32 N306 2.082(5) . ? I305 Zn33 2.533(5) . ? Zn30 N311 1.985(15) 8_566 ? Zn30 N301 2.055(10) . ? Zn33 N305 2.113(8) 6_575 ? Zn33 N312 2.106(10) . ? N302 C308 1.325(6) . ? N302 C306 1.334(7) . ? N309 C323 1.303(8) . ? N309 C324 1.350(8) . ? N308 C323 1.326(9) . ? N308 C325 1.340(8) . ? N304 C308 1.330(7) . ? N304 C307 1.336(8) . ? N310 C324 1.315(9) . ? N310 C325 1.349(8) . ? N303 C307 1.338(8) . ? N303 C306 1.338(7) . ? N307 C319 1.345(8) . ? N307 C5 1.332(10) . ? N307 Zn42 2.044(12) . ? N307 Zn52 2.27(3) . ? N306 C314 1.337(7) . ? N306 C318 1.324(8) . ? N306 Zn42 2.054(12) . ? N306 Zn52 2.10(3) . ? N311 C328 1.339(10) . ? N311 C329 1.308(13) . ? N311 Zn41 2.148(16) 8_465 ? N311 Zn51 1.92(3) 8_465 ? C321 C320 1.389(9) . ? C321 C323 1.507(8) . ? C321 C322 1.384(9) . ? N301 C301 1.294(9) . ? N301 C305 1.336(10) . ? N301 Zn41 2.098(9) . ? N301 Zn51 2.10(3) . ? C326 C324 1.485(9) . ? C326 C327 1.341(11) . ? C326 C330 1.377(10) . ? C303 C306 1.472(7) . ? C303 C304 1.357(9) . ? C303 C302 1.380(8) . ? C316 C308 1.491(7) . ? C316 C315 1.368(7) . ? C316 C317 1.364(8) . ? N305 C311 1.295(14) . ? N305 C312 1.266(13) . ? N305 Zn43 2.077(7) 6_576 ? N305 Zn53 2.26(4) 6_576 ? C320 H320 0.9500 . ? C320 C319 1.364(8) . ? C307 C309 1.487(8) . ? C319 H319 0.9500 . ? C314 H314 0.9500 . ? C314 C315 1.370(8) . ? C315 H315 0.9500 . ? C325 C333 1.471(10) . ? C333 C334 1.368(11) . ? C333 C332 1.345(11) . ? N312 C335 1.319(13) . ? N312 C331 1.305(13) . ? N312 Zn43 2.072(9) . ? N312 Zn53 2.13(3) . ? C328 H328 0.9500 . ? C328 C327 1.407(10) . ? C309 C310 1.354(10) . ? C309 C313 1.392(10) . ? C327 H327 0.9500 . ? C5 H5 0.9500 . ? C5 C322 1.398(10) . ? C304 H304 0.9500 . ? C304 C305 1.342(9) . ? C302 H302 0.9500 . ? C302 C301 1.382(8) . ? C322 H322 0.9500 . ? C301 H301 0.9500 . ? C334 H334 0.9500 . ? C334 C335 1.353(14) . ? C329 H329 0.9500 . ? C329 C330 1.382(14) . ? C329 Zn51 2.48(3) 8_465 ? C305 H305 0.9500 . ? C317 H317 0.9500 . ? C317 C318 1.360(9) . ? C310 H310 0.9500 . ? C310 C311 1.410(12) . ? C311 H311 0.9500 . ? C330 H330 0.9500 . ? C332 H332 0.9500 . ? C332 C331 1.392(13) . ? C318 H318 0.9500 . ? C335 H335 0.9500 . ? C331 H331 0.9500 . ? C312 H312 0.9500 . ? C312 C313 1.356(10) . ? C313 H313 0.9500 . ? I402 Zn41 2.540(8) . ? Zn41 I401 2.534(10) . ? I405 Zn43 2.517(6) . ? Zn43 I406 2.569(7) . ? I505 Zn53 2.47(3) . ? I506 Zn53 2.62(3) . ? I502 Zn51 2.51(2) . ? I501 Zn51 2.58(3) . ? I404 Zn42 2.527(13) . ? Zn42 I403 2.527(14) . ? I504 Zn52 2.55(3) . ? I503 Zn52 2.22(3) . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Zn32 N307 C319 C320 168.0(4) . . . . ? Zn32 N307 C5 C322 -168.0(7) . . . . ? Zn32 N306 C314 C315 -168.9(6) . . . . ? Zn32 N306 C318 C317 169.4(9) . . . . ? Zn30 N311 C328 C327 176.7(5) 8_465 . . . ? Zn30 N311 C329 C330 -178.7(10) 8_465 . . . ? Zn30 N301 C301 C302 179.8(8) . . . . ? Zn30 N301 C305 C304 178.8(10) . . . . ? Zn33 N305 C311 C310 -179.5(8) 6_576 . . . ? Zn33 N305 C312 C313 179.1(11) 6_576 . . . ? Zn33 N312 C335 C334 167.7(10) . . . . ? Zn33 N312 C331 C332 -169.1(8) . . . . ? N308 C325 C333 C334 165.3(7) . . . . ? N308 C325 C333 C332 -15.6(10) . . . . ? N304 C307 C309 C310 -175.2(9) . . . . ? N304 C307 C309 C313 -0.3(11) . . . . ? N310 C325 C333 C334 -14.1(10) . . . . ? N310 C325 C333 C332 165.0(7) . . . . ? N303 C307 C309 C310 5.3(12) . . . . ? N303 C307 C309 C313 -179.8(8) . . . . ? N307 C5 C322 C321 -1.4(12) . . . . ? N306 C314 C315 C316 -0.2(12) . . . . ? N311 C328 C327 C326 -0.4(10) . . . . ? N311 C329 C330 C326 3.6(18) . . . . ? C321 C320 C319 N307 0.7(8) . . . . ? C303 C304 C305 N301 0.5(18) . . . . ? C303 C302 C301 N301 2.2(14) . . . . ? C316 C317 C318 N306 -0.6(17) . . . . ? C308 N302 C306 N303 -4.0(10) . . . . ? C308 N302 C306 C303 175.8(6) . . . . ? C308 N304 C307 N303 -7.3(11) . . . . ? C308 N304 C307 C309 173.2(6) . . . . ? C308 C316 C315 C314 178.0(7) . . . . ? C308 C316 C317 C318 -177.5(9) . . . . ? N305 C312 C313 C309 3(2) . . . . ? C320 C321 C323 N309 0.3(8) . . . . ? C320 C321 C323 N308 179.5(5) . . . . ? C320 C321 C322 C5 -1.9(11) . . . . ? C323 N309 C324 N310 -3.6(8) . . . . ? C323 N309 C324 C326 175.4(5) . . . . ? C323 N308 C325 N310 -0.6(8) . . . . ? C323 N308 C325 C333 -179.9(5) . . . . ? C323 C321 C320 C319 -177.2(5) . . . . ? C323 C321 C322 C5 177.5(7) . . . . ? C307 N304 C308 N302 3.0(10) . . . . ? C307 N304 C308 C316 -175.3(6) . . . . ? C307 N303 C306 N302 0.4(10) . . . . ? C307 N303 C306 C303 -179.5(6) . . . . ? C307 C309 C310 C311 177.9(9) . . . . ? C307 C309 C313 C312 -178.3(10) . . . . ? C306 N302 C308 N304 2.2(10) . . . . ? C306 N302 C308 C316 -179.5(6) . . . . ? C306 N303 C307 N304 5.7(10) . . . . ? C306 N303 C307 C309 -174.8(6) . . . . ? C306 C303 C304 C305 178.3(9) . . . . ? C306 C303 C302 C301 -179.5(7) . . . . ? C319 N307 C5 C322 4.2(11) . . . . ? C324 N309 C323 N308 5.2(8) . . . . ? C324 N309 C323 C321 -175.8(5) . . . . ? C324 N310 C325 N308 1.8(8) . . . . ? C324 N310 C325 C333 -178.9(5) . . . . ? C324 C326 C327 C328 -176.4(5) . . . . ? C324 C326 C330 C329 175.1(8) . . . . ? C314 N306 C318 C317 -4.0(14) . . . . ? C315 C316 C308 N302 2.7(10) . . . . ? C315 C316 C308 N304 -178.8(7) . . . . ? C315 C316 C317 C318 4.9(14) . . . . ? C325 N308 C323 N309 -3.2(8) . . . . ? C325 N308 C323 C321 177.8(5) . . . . ? C325 N310 C324 N309 0.4(8) . . . . ? C325 N310 C324 C326 -178.6(5) . . . . ? C325 C333 C334 C335 176.8(9) . . . . ? C325 C333 C332 C331 -178.9(8) . . . . ? C333 C334 C335 N312 4.9(17) . . . . ? C333 C332 C331 N312 -0.6(16) . . . . ? C328 N311 C329 C330 -4.7(16) . . . . ? C328 N311 C329 Zn51 -179.8(11) . . . 8_465 ? C309 C310 C311 N305 -2.1(18) . . . . ? C327 C326 C324 N309 22.1(8) . . . . ? C327 C326 C324 N310 -158.8(6) . . . . ? C327 C326 C330 C329 -0.7(14) . . . . ? C5 N307 C319 C320 -3.8(9) . . . . ? C304 C303 C306 N302 -1.4(11) . . . . ? C304 C303 C306 N303 178.5(7) . . . . ? C304 C303 C302 C301 -1.2(12) . . . . ? C302 C303 C306 N302 176.9(7) . . . . ? C302 C303 C306 N303 -3.2(10) . . . . ? C302 C303 C304 C305 -0.1(14) . . . . ? C322 C321 C320 C319 2.2(9) . . . . ? C322 C321 C323 N309 -179.1(6) . . . . ? C322 C321 C323 N308 0.1(8) . . . . ? C301 N301 C305 C304 0.4(17) . . . . ? C334 C333 C332 C331 0.2(14) . . . . ? C329 N311 C328 C327 2.9(11) . . . . ? C305 N301 C301 C302 -1.8(14) . . . . ? C317 C316 C308 N302 -174.8(8) . . . . ? C317 C316 C308 N304 3.7(10) . . . . ? C317 C316 C315 C314 -4.4(11) . . . . ? C310 C309 C313 C312 -3.1(16) . . . . ? C311 N305 C312 C313 -2(2) . . . . ? C330 C326 C324 N309 -153.6(7) . . . . ? C330 C326 C324 N310 25.5(9) . . . . ? C330 C326 C327 C328 -0.7(11) . . . . ? C332 C333 C334 C335 -2.2(14) . . . . ? C318 N306 C314 C315 4.4(12) . . . . ? C335 N312 C331 C332 2.9(16) . . . . ? C331 N312 C335 C334 -5.1(17) . . . . ? C312 N305 C311 C310 1.4(18) . . . . ? C313 C309 C310 C311 2.9(15) . . . . ? Zn41 N311 C328 C327 177.8(5) 8_465 . . . ? Zn41 N311 C329 C330 -179.5(10) 8_465 . . . ? Zn41 N301 C301 C302 -174.2(8) . . . . ? Zn41 N301 C305 C304 172.6(10) . . . . ? Zn43 N305 C311 C310 -179.2(9) 6_576 . . . ? Zn43 N305 C312 C313 179.0(10) 6_576 . . . ? Zn43 N312 C335 C334 180.0(9) . . . . ? Zn43 N312 C331 C332 178.5(8) . . . . ? Zn53 N305 C311 C310 174.9(14) 6_576 . . . ? Zn53 N305 C312 C313 -168(2) 6_576 . . . ? Zn53 N312 C335 C334 -148.2(15) . . . . ? Zn53 N312 C331 C332 159.7(13) . . . . ? Zn51 N311 C328 C327 -176.8(14) 8_465 . . . ? Zn51 N311 C329 C330 175.1(13) 8_465 . . . ? Zn51 N301 C301 C302 158.9(10) . . . . ? Zn51 N301 C305 C304 -163.2(12) . . . . ? Zn42 N307 C319 C320 166.5(6) . . . . ? Zn42 N307 C5 C322 -167.3(8) . . . . ? Zn42 N306 C314 C315 -173.5(8) . . . . ? Zn42 N306 C318 C317 173.9(10) . . . . ? Zn52 N307 C319 C320 166.5(9) . . . . ? Zn52 N307 C5 C322 -162.4(11) . . . . ? Zn52 N306 C314 C315 -146.6(11) . . . . ? Zn52 N306 C318 C317 150.3(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 1.0000 0.0000 -0.0000 -0.0214 0.0402 0.0012 -1.0000 -0.0000 0.0000 0.0214 -0.0402 -0.0012 -0.0000 -1.0000 0.0001 0.0062 0.0003 0.1020 1.0000 2.0000 -0.0002 -0.0337 0.0396 -0.2029 -2.0000 1.0000 -0.0000 0.0365 -0.0807 -0.1044 -1.0000 -1.0000 0.0001 0.0275 -0.0399 0.1009 2.0000 -1.0000 0.0000 -0.0365 0.0807 0.1044 -0.0000 -0.0000 -1.0000 0.0498 0.0154 -0.0031 0.0000 0.0000 1.0000 -0.0498 -0.0154 0.0031 -1.0000 -0.0000 2.0000 -0.0782 -0.0709 0.0050 1.0000 0.0000 -2.0000 0.0782 0.0709 -0.0050 1.0000 -1.0000 -1.9999 0.0843 0.0712 0.0970 -1.0000 -1.0000 2.0000 -0.0720 -0.0706 0.1070 -1.0000 -0.0000 1.0000 -0.0284 -0.0555 0.0019 2.0001 0.0000 0.9999 -0.0925 0.0650 0.0055 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 -0.003 -0.724 -0.753 3532.0 929.8 ? 2 -0.834 -0.691 -0.084 3532.0 929.8 ?