#------------------------------------------------------------------------------ #$Date: 2024-06-13 05:30:55 +0300 (Thu, 13 Jun 2024) $ #$Revision: 292346 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/18/1571859.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_1571859 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, 0.271(C15 H16 O3)' _chemical_formula_sum 'C40.06 H28.33 I6 N12 O0.81 Zn3' _chemical_formula_weight 1648.34 _chemical_name_systematic ; (2',6'-dimethoxy-[1,1'-biphenyl]-2-yl)methanol (absorbed in crystalline sponge) ; _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 2024-01-12 _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 102.080(6) _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 34.561(2) _cell_length_b 14.9900(6) _cell_length_c 31.380(3) _cell_measurement_reflns_used 8721 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 71.8910 _cell_measurement_theta_min 2.6310 _cell_volume 15897.0(19) _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_environment N~2~ _diffrn_ambient_temperature 100(2) _diffrn_detector 'hybrid pixel array detector' _diffrn_detector_area_resol_mean 10 _diffrn_detector_dtime 0.000 _diffrn_detector_type 'Rigaku, HyPix 6000HE' _diffrn_measured_fraction_theta_full 0.994 _diffrn_measured_fraction_theta_max 0.994 _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 -115.00 -90.00 0.50 6.00 -- -103.00 -35.00-176.00 50 2 \w -69.00 -42.00 0.50 6.00 -- -103.00 61.00 0.00 54 3 \w -75.00 -32.00 0.50 6.00 -- -103.00 125.00 30.00 86 4 \w -65.00 -33.00 0.50 6.00 -- -103.00 61.00 -30.00 64 5 \w -111.00 -76.00 0.50 6.00 -- -103.00 125.00 30.00 70 6 \w -65.00 -40.00 0.50 6.00 -- -103.00 61.00-120.00 50 7 \w -117.00 -86.00 0.50 6.00 -- -103.00 -61.00 120.00 62 8 \w -98.00 -32.00 0.50 6.00 -- -103.00 77.00 60.00 132 9 \w -162.00-128.00 0.50 6.00 -- -103.00 -61.00 120.00 68 10 \w -94.00 -69.00 0.50 6.00 -- -103.00 77.00 90.00 50 11 \w -65.00 -32.00 0.50 6.00 -- -103.00 61.00 -60.00 66 12 \w 90.00 175.00 0.50 6.00 -- 101.75 35.00 -19.00 170 13 \w 34.00 65.00 0.50 6.00 -- 101.75 -61.00-150.00 62 14 \w 37.00 105.00 0.50 6.00 -- 101.75 -94.00 -90.00 136 15 \w 30.00 70.00 0.50 6.00 -- 101.75 -61.00 150.00 80 16 \w 47.00 72.00 0.50 6.00 -- 101.75 -61.00 60.00 50 17 \w 29.00 65.00 0.50 6.00 -- 101.75 -61.00 0.00 72 18 \w 35.00 61.00 0.50 6.00 -- 101.75 -61.00 30.00 52 19 \w 34.00 70.00 0.50 6.00 -- 101.75 -61.00-180.00 72 20 \w 46.00 71.00 0.50 6.00 -- 101.75 -61.00 -60.00 50 21 \w 35.00 62.00 0.50 6.00 -- 101.75 -61.00 -30.00 54 22 \w -33.00 17.00 0.50 1.00 -- -46.36 35.00 -19.00 100 23 \w -120.00 -46.00 0.50 1.00 -- -46.36 -35.00-176.00 148 24 \w 34.00 117.00 0.50 1.00 -- 46.36 35.00 -19.00 166 25 \w -17.00 8.00 0.50 1.00 -- 46.36 -35.00-176.00 50 26 \w -40.00 24.00 0.50 1.00 -- -46.36 37.00 120.00 128 27 \w -24.00 24.00 0.50 1.00 -- -46.36 19.00 120.00 96 ; _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 0.0125738000 _diffrn_orient_matrix_UB_12 -0.0056729000 _diffrn_orient_matrix_UB_13 0.0500127000 _diffrn_orient_matrix_UB_21 -0.0397332000 _diffrn_orient_matrix_UB_22 -0.0447561000 _diffrn_orient_matrix_UB_23 0.0018785000 _diffrn_orient_matrix_UB_31 0.0184795000 _diffrn_orient_matrix_UB_32 -0.0923661000 _diffrn_orient_matrix_UB_33 -0.0039774000 _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_radiation_xray_symbol K-L~3~ _diffrn_reflns_av_R_equivalents 0.0348 _diffrn_reflns_av_unetI/netI 0.0243 _diffrn_reflns_Laue_measured_fraction_full 0.994 _diffrn_reflns_Laue_measured_fraction_max 0.994 _diffrn_reflns_limit_h_max 41 _diffrn_reflns_limit_h_min -37 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_l_max 36 _diffrn_reflns_limit_l_min -37 _diffrn_reflns_number 51491 _diffrn_reflns_point_group_measured_fraction_full 0.994 _diffrn_reflns_point_group_measured_fraction_max 0.994 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 68.251 _diffrn_reflns_theta_min 2.615 _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 19.576 _exptl_absorpt_correction_T_max 0.339 _exptl_absorpt_correction_T_min 0.101 _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 'pale yellow' _exptl_crystal_colour_modifier pale _exptl_crystal_colour_primary yellow _exptl_crystal_density_diffrn 1.377 _exptl_crystal_description block _exptl_crystal_F_000 6138 _exptl_crystal_size_max 0.2 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.08 _refine_diff_density_max 1.090 _refine_diff_density_min -0.741 _refine_diff_density_rms 0.207 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.067 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 757 _refine_ls_number_reflns 14455 _refine_ls_number_restraints 309 _refine_ls_restrained_S_all 1.061 _refine_ls_R_factor_all 0.1181 _refine_ls_R_factor_gt 0.0964 _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^)+(0.1811P)^2^+90.1494P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.3059 _refine_ls_wR_factor_ref 0.3264 _reflns_Friedel_coverage 0.000 _reflns_number_gt 10046 _reflns_number_total 14455 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file lt5068.cif _cod_data_source_block 50_1_24b _cod_original_cell_volume 15897.2(18) _cod_database_code 1571859 _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 0.303 _shelx_estimated_absorpt_t_min 0.111 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups At 1.5 times of: All C(H,H,H) groups, All O(H) groups 2. Restrained distances O2A-C8A = O3A-C12A 1.37 with sigma of 0.02 C8A-C14A 2.35 with sigma of 0.04 C6A-C5A \\sim C5A-C4A \\sim C4A-C3A \\sim C3A-C2A \\sim C2A-C1A \\sim C6A-C1A with sigma of 0.02 O2A-C14A \\sim O3A-C15A \\sim O1A-C13A with sigma of 0.02 C1A-C3A \\sim C2A-C4A \\sim C3A-C5A \\sim C4A-C6A \\sim C5A-C1A \\sim C6A-C2A with sigma of 0.02 C7A-C4A \\sim C5A-C13A with sigma of 0.02 I302-Zn31 \\sim I402-Zn41 with sigma of 0.02 I301-Zn31 \\sim I401-Zn41 with sigma of 0.02 Zn31-N301 \\sim Zn41-N301 with sigma of 0.02 I302-I301 \\sim I402-I401 with sigma of 0.04 I302-N301 \\sim I402-N301 with sigma of 0.04 I301-N301 \\sim I401-N301 with sigma of 0.04 I305-Zn33 \\sim I405-Zn43 with sigma of 0.02 I306-Zn33 \\sim I406-Zn43 with sigma of 0.02 Zn33-N312 \\sim Zn43-N312 with sigma of 0.02 I305-I306 \\sim I405-I406 with sigma of 0.04 I305-N312 \\sim I405-N312 with sigma of 0.04 I306-N312 \\sim I406-N312 with sigma of 0.04 N307-C319 \\sim N307-C419 with sigma of 0.02 C321-C320 \\sim C321-C420 with sigma of 0.02 C319-C320 \\sim C419-C420 with sigma of 0.02 N307-C320 \\sim N307-C420 with sigma of 0.04 C321-C319 \\sim C321-C419 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-N306 \\sim Zn42-N306 with sigma of 0.02 Zn32-N307 \\sim Zn42-N307 with sigma of 0.02 I304-I303 \\sim I404-I403 with sigma of 0.04 I304-N306 \\sim I404-N306 with sigma of 0.04 I304-N307 \\sim I404-N307 with sigma of 0.04 I303-N306 \\sim I403-N306 with sigma of 0.04 I303-N307 \\sim I403-N307 with sigma of 0.04 3. Restrained angles C7A-C12A-C11A fixed at 120 with sigma of 0.02 C11A-C10A-C9A fixed at 120 with sigma of 0.02 C10A-C9A-C8A fixed at 120 with sigma of 0.02 C9A-C8A-C7A fixed at 120 with sigma of 0.02 C8A-C7A-C12A fixed at 120 with sigma of 0.02 C4A-C5A-C6A fixed at 120 with sigma of 0.02 C5A-C6A-C1A fixed at 120 with sigma of 0.02 C6A-C1A-C2A fixed at 120 with sigma of 0.02 C1A-C2A-C3A fixed at 120 with sigma of 0.02 4. Uiso/Uaniso restraints and constraints C8A \\sim O2A \\sim C14A \\sim C7A \\sim C9A \\sim C12A \\sim C4A \\sim C10A \\sim O3A \\sim C11A \\sim C3A \\sim C5A \\sim C15A \\sim C2A \\sim C13A \\sim C6A \\sim C1A \\sim O1A: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A Uanis(C420) = Uanis(C320) = Uanis(C319) = Uanis(C419) 5. Rigid body (RIGU) restrains C3A, O2A, C8A, C14A, C7A, C9A, H14A, H14B, H14C, C12A, C4A, H9A, C10A, O3A, C11A, C5A, H10A, C15A, H11A, H3A, C2A, C13A, C6A, H15A, H15B, H15C, C1A, H2A, O1A, H13A, H13B, H6A, H1A, H1AA with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 6. Others Sof(I402)=Sof(Zn41)=Sof(I401)=1-FVAR(1) Sof(I302)=Sof(I301)=Sof(Zn31)=FVAR(1) Sof(I406)=Sof(Zn43)=Sof(I405)=1-FVAR(2) Sof(I305)=Sof(I306)=Sof(Zn33)=FVAR(2) Sof(C419)=Sof(H419)=Sof(C420)=Sof(H420)=1-FVAR(3) Sof(C319)=Sof(H319)=Sof(C320)=Sof(H320)=FVAR(3) Fixed Sof: I304(0.64502) I303(0.64502) Zn32(0.64502) I404(0.31764) Zn42(0.31764) I403(0.31764) I504(0.03735) I503(0.03735) Zn52(0.03735) O2A(0.27081) O3A(0.27081) C7A(0.27081) C8A(0.27081) C9A(0.27081) H9A(0.27081) C10A(0.27081) H10A(0.27081) C11A(0.27081) H11A(0.27081) C12A(0.27081) C4A(0.27081) C15A(0.27081) H15A(0.27081) H15B(0.27081) H15C(0.27081) O1A(0.27081) H1AA(0.27081) C1A(0.27081) H1A(0.27081) C3A(0.27081) H3A(0.27081) C2A(0.27081) H2A(0.27081) C13A(0.27081) H13A(0.27081) H13B(0.27081) C14A(0.27081) H14A(0.27081) H14B(0.27081) H14C(0.27081) C5A(0.27081) C6A(0.27081) H6A(0.27081) Fixed Uiso: I504(0.08) I503(0.08) Zn52(0.08) 7.a Secondary CH2 refined with riding coordinates: C13A(H13A,H13B) 7.b Aromatic/amide H refined with riding coordinates: C313(H313), C333(H333), C318(H318), C312(H312), C322(H322), C323(H323), C332(H332), C317(H317), C304(H304), C314(H314), C315(H315), C302(H302), C305(H305), C336(H336), C335(H335), C310(H310), C328(H328), C311(H311), C331(H331), C329(H329), C319(H319), C320(H320), C301(H301), C330(H330), C419(H419), C420(H420), C9A(H9A), C10A(H10A), C11A(H11A), C1A(H1A), C3A(H3A), C2A(H2A), C6A(H6A) 7.c Fitted hexagon refined as free rotating group: C7A(C8A,C9A,C10A,C11A,C12A) 7.d Tetrahedral OH refined with riding coordinates: O1A(H1AA) 7.e Idealised Me refined with everything fixed: C15A(H15A,H15B,H15C), C14A(H14A,H14B,H14C) ; _shelx_res_file ; TITL 2022ncs7097a_rc1_a.res in C2/c 2022ncs7097a_rc1.res created by SHELXL-2016/6 at 16:30:50 on 12-Jan-2024 REM Old TITL 2022ncs7097a_rc1_a.res in C2/c REM SHELXT solution in C2/c REM R1 0.519, Rweak 0.096, Alpha 0.074, Orientation as input REM Formula found by SHELXT: C36 N12 O Zn10 CELL 1.54184 34.5609 14.99 31.3804 90 102.08 90 ZERR 8 0.0021 0.0006 0.0026 0 0.006 0 LATT 7 SYMM -X,+Y,0.5-Z SFAC C H I N O Zn UNIT 320.5 226.66 48 96 6.5 24 SADI C6A C5A C5A C4A C4A C3A C3A C2A C2A C1A C6A C1A SADI O2A C14A O3A C15A O1A C13A SADI C1A C3A C2A C4A C3A C5A C4A C6A C5A C1A C6A C2A SIMU C8A O2A C14A C7A C9A C12A C4A C10A O3A C11A C3A C5A C15A C2A C13A C6A = C1A O1A SADI C7A C4A C5A C13A DFIX 1.37 O2A C8A O3A C12A SADI I302 Zn31 I402 Zn41 DANG 2.35 C8A C14A SADI I301 Zn31 I401 Zn41 SADI Zn31 N301 Zn41 N301 SADI 0.04 I302 I301 I402 I401 SADI 0.04 I302 N301 I402 N301 SADI 0.04 I301 N301 I401 N301 SADI I305 Zn33 I405 Zn43 SADI I306 Zn33 I406 Zn43 SADI Zn33 N312 Zn43 N312 SADI 0.04 I305 I306 I405 I406 SADI 0.04 I305 N312 I405 N312 SADI 0.04 I306 N312 I406 N312 SADI N307 C319 N307 C419 SADI C321 C320 C321 C420 SADI C319 C320 C419 C420 SADI 0.04 N307 C320 N307 C420 SADI 0.04 C321 C319 C321 C419 EADP C420 C320 C319 C419 SADI I304 Zn32 I404 Zn42 SADI I303 Zn32 I403 Zn42 SADI Zn32 N306 Zn42 N306 SADI Zn32 N307 Zn42 N307 SADI 0.04 I304 I303 I404 I403 SADI 0.04 I304 N306 I404 N306 SADI 0.04 I304 N307 I404 N307 SADI 0.04 I303 N306 I403 N306 SADI 0.04 I303 N307 I403 N307 RIGU C3A O2A C8A C14A C7A C9A H14A H14B H14C C12A C4A H9A C10A O3A C11A C5A = H10A C15A H11A H3A C2A C13A C6A H15A H15B H15C C1A H2A O1A H13A H13B H6A = H1A H1AA L.S. 10 0 0 PLAN 66 SIZE 0.08 0.15 0.2 TEMP -173(2) CONF FREE Zn52 C318 BOND $H list 4 MORE -1 fmap 2 53 acta OMIT 1 3 2 REM REM REM REM REM REM REM REM REM REM REM > REM REM WGHT 0.181100 90.149399 FVAR 0.06549 0.51627 0.59413 0.50591 PART 1 I304 3 0.392399 0.257715 0.403024 10.64502 0.14507 0.06313 = 0.18905 0.00510 0.01874 0.00840 I305 3 0.519367 1.143271 0.627703 31.00000 0.15075 0.08804 = 0.18095 0.01144 0.02883 0.04760 I306 3 0.614317 1.238670 0.563468 31.00000 0.16027 0.05588 = 0.14127 0.01070 -0.04683 -0.02046 I303 3 0.352461 0.414993 0.510123 10.64502 0.09223 0.15322 = 0.12637 0.04751 0.01822 0.00517 I302 3 0.236732 1.231693 0.294759 21.00000 0.13016 0.05604 = 0.14135 -0.02632 0.04803 -0.02480 ZN32 6 0.375929 0.401356 0.438622 10.64502 0.08576 0.06315 = 0.14690 0.01794 0.01990 -0.00891 I301 3 0.129804 1.161741 0.196609 21.00000 0.18519 0.06807 = 0.10050 0.00359 0.00636 0.01647 ZN33 6 0.578774 1.117265 0.595498 31.00000 0.11390 0.05615 = 0.10519 0.02040 -0.03026 0.01166 ZN31 6 0.174562 1.140039 0.270415 21.00000 0.11749 0.04524 = 0.09466 -0.00642 0.01564 -0.00376 PART 0 N308 4 0.524382 0.728518 0.472252 11.00000 0.07605 0.05453 = 0.11690 -0.00019 -0.00483 -0.00542 N302 4 0.235455 0.690525 0.309963 11.00000 0.12435 0.03577 = 0.09180 -0.00423 -0.02472 -0.02111 N303 4 0.180910 0.682132 0.251103 11.00000 0.11980 0.04302 = 0.07673 0.00659 -0.02995 -0.02265 N304 4 0.220103 0.553682 0.272036 11.00000 0.12052 0.04637 = 0.08098 0.00291 -0.02784 -0.02865 N310 4 0.577124 0.777515 0.440078 11.00000 0.07581 0.06471 = 0.14018 0.00700 0.00191 -0.00159 N312 4 0.566576 1.015414 0.548615 11.00000 0.10112 0.06199 = 0.12222 0.01255 -0.02312 -0.01110 N306 4 0.334035 0.468355 0.392210 11.00000 0.10943 0.05401 = 0.11790 0.01501 -0.01943 -0.02129 N309 4 0.542383 0.644753 0.415923 11.00000 0.08013 0.05952 = 0.17570 -0.01170 0.02464 -0.00388 N305 4 0.120235 0.451620 0.142380 11.00000 0.13002 0.06184 = 0.09634 -0.00114 -0.04414 -0.02223 N307 4 0.424101 0.483371 0.444319 11.00000 0.08537 0.08050 = 0.13913 -0.00666 0.00739 -0.01560 C326 1 0.552989 0.785187 0.467327 11.00000 0.06522 0.04705 = 0.13730 0.00528 -0.00937 0.00132 N301 4 0.190418 1.007334 0.283546 11.00000 0.10689 0.04593 = 0.19864 0.00930 0.04165 0.00083 C334 1 0.557531 0.867024 0.495695 11.00000 0.07286 0.06083 = 0.11149 0.00225 -0.01051 -0.00104 C316 1 0.274297 0.556799 0.335104 11.00000 0.11458 0.05395 = 0.08800 0.00485 -0.01709 -0.02680 C306 1 0.205429 0.726293 0.281703 11.00000 0.10912 0.05050 = 0.07011 0.00089 -0.01845 -0.01588 C321 1 0.487014 0.596394 0.444983 11.00000 0.07455 0.04960 = 0.16136 -0.01843 0.01211 -0.00143 C313 1 0.174050 0.455691 0.203454 11.00000 0.11451 0.06399 = 0.08626 -0.00767 -0.01776 -0.01094 AFIX 43 H313 2 0.195390 0.425586 0.221843 11.00000 -1.20000 AFIX 0 N311 4 0.646720 0.661110 0.326390 11.00000 0.12158 0.06193 = 0.26952 0.03273 0.09809 0.01830 C303 1 0.199611 0.824632 0.284021 11.00000 0.09928 0.04702 = 0.10977 0.00325 -0.00665 -0.01845 C309 1 0.165805 0.544437 0.210968 11.00000 0.11341 0.05560 = 0.08043 -0.00274 -0.01671 -0.02799 C324 1 0.520513 0.659214 0.444687 11.00000 0.06258 0.05408 = 0.15172 -0.00066 0.01021 0.00046 C307 1 0.190867 0.595044 0.247418 11.00000 0.13516 0.05213 = 0.07210 0.00364 -0.01744 -0.03508 C308 1 0.241348 0.603004 0.304702 11.00000 0.12018 0.04557 = 0.07986 0.00981 -0.01438 -0.02067 C333 1 0.530933 0.887690 0.518909 11.00000 0.08534 0.05496 = 0.16071 0.00099 -0.01488 -0.00107 AFIX 43 H333 2 0.508065 0.851564 0.517119 11.00000 -1.20000 AFIX 0 C318 1 0.312450 0.426703 0.357741 11.00000 0.11262 0.05549 = 0.12525 -0.00394 -0.02416 -0.00719 AFIX 43 H318 2 0.317972 0.366023 0.352614 11.00000 -1.20000 AFIX 0 C312 1 0.150411 0.412266 0.168530 11.00000 0.14833 0.06124 = 0.08540 -0.00682 -0.02888 -0.01369 AFIX 43 H312 2 0.156085 0.351805 0.163128 11.00000 -1.20000 AFIX 0 C322 1 0.465973 0.599108 0.476351 11.00000 0.09385 0.08189 = 0.12332 0.00728 -0.00667 -0.02082 AFIX 43 H322 2 0.472466 0.640639 0.499620 11.00000 -1.20000 AFIX 0 C323 1 0.434931 0.541061 0.474373 11.00000 0.10288 0.09324 = 0.11889 0.00210 -0.01314 -0.02229 AFIX 43 H323 2 0.420481 0.544028 0.496972 11.00000 -1.20000 AFIX 0 C325 1 0.570068 0.705110 0.415057 11.00000 0.08591 0.05325 = 0.19194 0.00505 0.01848 -0.00092 C327 1 0.597094 0.689499 0.383786 11.00000 0.09945 0.06811 = 0.19068 0.01121 0.04967 0.00142 C332 1 0.536426 0.962504 0.546030 11.00000 0.09610 0.07744 = 0.10986 0.00584 -0.00909 0.02002 AFIX 43 H332 2 0.517457 0.975116 0.563171 11.00000 -1.20000 AFIX 0 C317 1 0.282446 0.469331 0.329477 11.00000 0.11865 0.04733 = 0.10881 -0.00564 -0.02072 -0.01767 AFIX 43 H317 2 0.267168 0.437301 0.305665 11.00000 -1.20000 AFIX 0 C304 1 0.226921 0.878537 0.310291 11.00000 0.11282 0.04480 = 0.12778 -0.01582 -0.01158 -0.00988 AFIX 43 H304 2 0.248982 0.853546 0.329850 11.00000 -1.20000 AFIX 0 C314 1 0.325200 0.556047 0.397265 11.00000 0.16393 0.05657 = 0.11389 -0.00486 -0.06869 -0.01651 AFIX 43 H314 2 0.339564 0.586474 0.422161 11.00000 -1.20000 AFIX 0 C315 1 0.297839 0.601681 0.369672 11.00000 0.15619 0.04892 = 0.10837 0.00139 -0.04545 -0.00954 AFIX 43 H315 2 0.294493 0.663840 0.373577 11.00000 -1.20000 AFIX 0 C302 1 0.167211 0.864968 0.258401 11.00000 0.11732 0.07125 = 0.13520 0.02656 -0.03242 -0.02336 AFIX 43 H302 2 0.147920 0.829376 0.239963 11.00000 -1.20000 AFIX 0 C305 1 0.221399 0.970714 0.307481 11.00000 0.10224 0.05605 = 0.17210 -0.01812 0.02375 -0.01198 AFIX 43 H305 2 0.241235 1.008227 0.323843 11.00000 -1.20000 AFIX 0 C336 1 0.591670 0.996606 0.524893 11.00000 0.12378 0.08891 = 0.17386 -0.01459 0.01794 -0.03829 AFIX 43 H336 2 0.613913 1.034614 0.526408 11.00000 -1.20000 AFIX 0 C335 1 0.587804 0.923444 0.497193 11.00000 0.12972 0.09135 = 0.12663 -0.01337 0.02474 -0.04493 AFIX 43 H335 2 0.606518 0.913494 0.479422 11.00000 -1.20000 AFIX 0 C310 1 0.134392 0.585775 0.183373 11.00000 0.19752 0.05171 = 0.14265 -0.00013 -0.10013 -0.01901 AFIX 43 H310 2 0.128172 0.646416 0.187641 11.00000 -1.20000 AFIX 0 C328 1 0.586371 0.631670 0.348874 11.00000 0.12988 0.12483 = 0.21187 -0.04253 0.06969 -0.03533 AFIX 43 H328 2 0.562066 0.599847 0.343813 11.00000 -1.20000 AFIX 0 C311 1 0.112782 0.537984 0.150247 11.00000 0.19996 0.05802 = 0.14566 -0.01371 -0.08537 -0.00551 AFIX 43 H311 2 0.091207 0.566569 0.131485 11.00000 -1.20000 AFIX 0 C331 1 0.632305 0.733203 0.387184 11.00000 0.11864 0.10149 = 0.24785 -0.01257 0.08510 -0.03334 AFIX 43 H331 2 0.639301 0.777529 0.409079 11.00000 -1.20000 AFIX 0 C329 1 0.613846 0.622501 0.320908 11.00000 0.15323 0.10324 = 0.29213 -0.04038 0.12949 -0.01118 AFIX 43 H329 2 0.606700 0.584354 0.296343 11.00000 -1.20000 AFIX 0 PART 1 C319 1 0.432582 0.504051 0.405724 41.00000 0.09072 0.09088 = 0.12186 -0.01216 -0.00325 -0.02815 AFIX 43 H319 2 0.415587 0.485524 0.379376 41.00000 -1.20000 AFIX 0 C320 1 0.467675 0.554552 0.404723 41.00000 0.09072 0.09088 = 0.12186 -0.01216 -0.00325 -0.02815 AFIX 43 H320 2 0.477667 0.560147 0.378856 41.00000 -1.20000 AFIX 0 PART 2 I402 3 0.255232 1.215115 0.327168 -21.00000 0.12365 0.07627 = 0.27001 -0.07291 0.09090 -0.05076 ZN41 6 0.188594 1.149306 0.294677 -21.00000 0.11701 0.04124 = 0.17176 -0.01075 0.05228 -0.01467 I401 3 0.150987 1.204021 0.221796 -21.00000 0.21827 0.06648 = 0.18303 0.03424 0.07217 0.00769 I406 3 0.628669 1.219542 0.559172 -31.00000 0.22862 0.05999 = 0.12354 -0.00815 -0.03961 -0.01381 ZN43 6 0.584967 1.118461 0.592301 -31.00000 0.18404 0.07195 = 0.10883 -0.01429 -0.07841 0.02548 I405 3 0.527722 1.158713 0.625129 -31.00000 0.18995 0.12479 = 0.18313 -0.04991 -0.10961 0.07769 PART 0 C301 1 0.162362 0.953525 0.258974 11.00000 0.11535 0.07176 = 0.19590 0.03304 -0.01062 -0.00454 AFIX 43 H301 2 0.139062 0.979439 0.242045 11.00000 -1.20000 AFIX 0 C330 1 0.657728 0.715859 0.360525 11.00000 0.12452 0.09927 = 0.27254 0.00241 0.10579 -0.01802 AFIX 43 H330 2 0.683236 0.742484 0.366079 11.00000 -1.20000 AFIX 0 PART 2 C419 1 0.453705 0.456051 0.426608 -41.00000 0.09072 0.09088 = 0.12186 -0.01216 -0.00325 -0.02815 AFIX 43 H419 2 0.452237 0.398911 0.413270 -41.00000 -1.20000 AFIX 0 C420 1 0.487945 0.510854 0.427122 -41.00000 0.09072 0.09088 = 0.12186 -0.01216 -0.00325 -0.02815 AFIX 43 H420 2 0.509901 0.490332 0.416018 -41.00000 -1.20000 AFIX 0 I404 3 0.384687 0.257315 0.413876 10.31764 0.13430 0.05341 = 0.16534 0.02425 -0.07707 -0.00879 ZN42 6 0.372855 0.409224 0.442223 10.31764 0.09986 0.06986 = 0.11968 0.03047 -0.07502 -0.02750 I403 3 0.348156 0.434882 0.511594 10.31764 0.15021 0.23846 = 0.28011 0.13381 -0.02295 -0.03461 PART 3 I504 3 0.398908 0.267034 0.375917 10.03735 10.08000 I503 3 0.348887 0.366772 0.488680 10.03735 10.08000 ZN52 6 0.376671 0.395892 0.416229 10.03735 10.08000 PART 1 O2A 5 -0.019385 0.819043 0.108687 10.27081 0.13812 0.08188 = 0.10211 -0.00631 0.04595 -0.00027 O3A 5 0.066289 0.772790 0.244190 10.27081 0.08358 0.08986 = 0.13775 0.03409 0.04606 0.00157 AFIX 66 C7A 1 0.023329 0.792643 0.176022 10.27081 0.10155 0.06619 = 0.11231 0.00101 0.04884 0.00959 C8A 1 -0.002005 0.758461 0.139344 10.27081 0.10065 0.06355 = 0.11297 -0.01034 0.06050 0.00260 C9A 1 -0.009516 0.667354 0.136001 10.27081 0.09725 0.06711 = 0.14818 -0.01376 0.06024 0.00296 AFIX 43 H9A 2 -0.026831 0.643992 0.110933 10.27081 -1.20000 AFIX 65 C10A 1 0.008306 0.610430 0.169336 10.27081 0.11383 0.06706 = 0.17358 0.00343 0.06096 0.00437 AFIX 43 H10A 2 0.003173 0.548163 0.167051 10.27081 -1.20000 AFIX 65 C11A 1 0.033641 0.644611 0.206014 10.27081 0.09202 0.06882 = 0.16686 0.01760 0.05834 0.01153 AFIX 43 H11A 2 0.045822 0.605706 0.228796 10.27081 -1.20000 AFIX 65 C12A 1 0.041152 0.735717 0.209357 10.27081 0.08227 0.06895 = 0.14278 0.01995 0.05423 0.01051 AFIX 0 C4A 1 0.032613 0.890004 0.180624 10.27081 0.11687 0.06556 = 0.07137 0.00519 0.01508 0.01277 C15A 1 0.080315 0.715226 0.279879 10.27081 0.08484 0.14251 = 0.14810 0.06043 0.06119 0.03028 AFIX 131 H15A 2 0.093439 0.750496 0.305078 10.27081 -1.50000 H15B 2 0.099206 0.672707 0.272036 10.27081 -1.50000 H15C 2 0.058002 0.682653 0.287216 10.27081 -1.50000 AFIX 0 O1A 5 -0.057703 0.979514 0.208452 10.27081 0.11718 0.12441 = 0.07684 0.01153 0.00479 0.06118 AFIX 83 H1AA 2 -0.081043 0.961532 0.206381 10.27081 -1.50000 AFIX 0 C1A 1 0.050838 1.070570 0.187722 10.27081 0.13595 0.05847 = 0.08026 0.00476 -0.01006 0.01371 AFIX 43 H1A 2 0.057658 1.131757 0.192164 10.27081 -1.20000 AFIX 0 C3A 1 0.069469 0.919387 0.176022 10.27081 0.10699 0.05707 = 0.07221 0.01914 -0.00462 0.01360 AFIX 43 H3A 2 0.088668 0.877557 0.170978 10.27081 -1.20000 AFIX 0 C2A 1 0.078521 1.009702 0.178740 10.27081 0.12254 0.05989 = 0.08026 0.00795 -0.01157 0.00895 AFIX 43 H2A 2 0.103492 1.029913 0.174493 10.27081 -1.20000 AFIX 0 C13A 1 -0.037301 0.920394 0.186606 10.27081 0.12601 0.07853 = 0.10671 -0.00560 0.02600 0.02157 AFIX 23 H13A 2 -0.051719 0.914666 0.155957 10.27081 -1.20000 H13B 2 -0.036545 0.860798 0.200352 10.27081 -1.20000 AFIX 0 C14A 1 -0.049112 0.788184 0.074023 10.27081 0.17190 0.09451 = 0.11537 -0.01417 0.02628 -0.00213 AFIX 131 H14A 2 -0.052909 0.723959 0.077311 10.27081 -1.50000 H14B 2 -0.041170 0.799590 0.046316 10.27081 -1.50000 H14C 2 -0.073934 0.819539 0.074331 10.27081 -1.50000 AFIX 0 C5A 1 0.004238 0.950798 0.187442 10.27081 0.12734 0.06792 = 0.07460 0.00303 0.01756 0.01940 C6A 1 0.013313 1.041477 0.190147 10.27081 0.13898 0.06663 = 0.06800 0.00156 0.00160 0.01955 AFIX 43 H6A 2 -0.006332 1.083555 0.193673 10.27081 -1.20000 AFIX 0 HKLF 4 REM 2022ncs7097a_rc1_a.res in C2/c REM R1 = 0.0964 for 10046 Fo > 4sig(Fo) and 0.1181 for all 14455 data REM 757 parameters refined using 309 restraints END WGHT 0.1811 90.1683 REM Highest difference peak 1.090, deepest hole -0.741, 1-sigma level 0.207 Q1 1 0.2968 1.0450 0.4232 11.00000 0.05 1.09 Q2 1 0.1000 0.4028 0.2816 11.00000 0.05 1.04 Q3 1 0.0128 1.0209 0.2383 11.00000 0.05 1.04 Q4 1 0.6319 0.9205 0.3045 11.00000 0.05 0.99 Q5 1 0.0063 1.1887 0.2500 11.00000 0.05 0.98 Q6 1 0.6531 0.9606 0.3420 11.00000 0.05 0.91 Q7 1 0.0204 1.1129 0.2245 11.00000 0.05 0.90 Q8 1 0.6812 0.9800 0.3717 11.00000 0.05 0.85 Q9 1 0.6615 0.9954 0.3592 11.00000 0.05 0.83 Q10 1 -0.0834 0.4359 0.1816 11.00000 0.05 0.82 Q11 1 0.2738 1.1755 0.3684 11.00000 0.05 0.80 Q12 1 0.2411 1.0761 0.4214 11.00000 0.05 0.80 Q13 1 0.5982 1.2461 0.5982 11.00000 0.05 0.78 Q14 1 0.3706 0.2584 0.4399 11.00000 0.05 0.77 Q15 1 0.5996 0.9729 0.3452 11.00000 0.05 0.73 Q16 1 0.7077 0.8646 0.5076 11.00000 0.05 0.73 Q17 1 0.7148 0.9318 0.4089 11.00000 0.05 0.71 Q18 1 0.0996 1.1749 0.2064 11.00000 0.05 0.69 Q19 1 0.7663 0.6809 0.4467 11.00000 0.05 0.68 Q20 1 0.2835 0.1758 0.4727 11.00000 0.05 0.68 Q21 1 0.1884 1.2158 0.2391 11.00000 0.05 0.68 Q22 1 0.0361 0.9717 0.2202 11.00000 0.05 0.65 Q23 1 0.4168 0.2778 0.3793 11.00000 0.05 0.64 Q24 1 0.4959 1.1000 0.6228 11.00000 0.05 0.63 Q25 1 0.7026 0.9766 0.4184 11.00000 0.05 0.62 Q26 1 0.1595 0.7743 0.3838 11.00000 0.05 0.59 Q27 1 0.6185 1.0313 0.3822 11.00000 0.05 0.58 Q28 1 0.1815 0.5721 0.3970 11.00000 0.05 0.58 Q29 1 -0.1553 0.8792 0.1022 11.00000 0.05 0.57 Q30 1 -0.0591 0.9029 0.2392 11.00000 0.05 0.57 Q31 1 0.6620 1.0040 0.4172 11.00000 0.05 0.56 Q32 1 0.0555 0.7574 0.2238 11.00000 0.05 0.55 Q33 1 -0.0052 0.7833 0.1240 11.00000 0.05 0.55 Q34 1 0.0095 0.9072 0.1821 11.00000 0.05 0.50 Q35 1 -0.0668 0.5195 0.0996 11.00000 0.05 0.48 Q36 1 -0.0453 0.6298 0.0906 11.00000 0.05 0.48 Q37 1 -0.0714 0.6474 0.0799 11.00000 0.05 0.47 Q38 1 0.7332 0.8212 0.4514 11.00000 0.05 0.47 Q39 1 0.5626 1.1152 0.6198 11.00000 0.05 0.46 Q40 1 -0.0723 0.7127 0.0685 11.00000 0.05 0.46 Q41 1 0.1943 0.7067 0.4240 11.00000 0.05 0.45 Q42 1 0.0393 1.0766 0.1878 11.00000 0.05 0.44 Q43 1 -0.0378 0.8745 0.1019 11.00000 0.05 0.44 Q44 1 -0.0048 0.6415 0.1415 11.00000 0.05 0.43 Q45 1 0.7167 0.9819 0.4994 11.00000 0.05 0.43 Q46 1 0.0617 0.8184 0.2457 11.00000 0.05 0.43 Q47 1 -0.0670 0.5870 0.0845 11.00000 0.05 0.43 Q48 1 0.6885 0.9962 0.4511 11.00000 0.05 0.42 Q49 1 -0.0228 0.9340 0.1651 11.00000 0.05 0.41 Q50 1 0.2373 0.8684 0.4391 11.00000 0.05 0.40 Q51 1 0.6000 0.6448 0.3766 11.00000 0.05 0.40 Q52 1 0.2177 0.8480 0.4285 11.00000 0.05 0.40 Q53 1 0.6786 1.1982 0.5596 11.00000 0.05 0.39 Q54 1 -0.0923 0.5860 0.0790 11.00000 0.05 0.39 Q55 1 -0.1028 0.8868 0.1559 11.00000 0.05 0.38 Q56 1 0.2102 0.8099 0.4360 11.00000 0.05 0.38 Q57 1 0.1998 0.6187 0.4179 11.00000 0.05 0.36 Q58 1 0.1317 1.1533 0.2198 11.00000 0.05 0.36 Q59 1 0.6391 1.2372 0.5256 11.00000 0.05 0.36 Q60 1 0.2971 0.5880 0.5748 11.00000 0.05 0.36 Q61 1 0.3811 0.4527 0.5020 11.00000 0.05 0.34 Q62 1 0.0175 0.6301 0.1793 11.00000 0.05 0.34 Q63 1 0.3493 0.4065 0.4805 11.00000 0.05 0.34 Q64 1 0.1371 0.7148 0.3432 11.00000 0.05 0.33 Q65 1 0.4617 0.4761 0.4241 11.00000 0.05 0.33 Q66 1 -0.0112 0.7011 0.1312 11.00000 0.05 0.33 ; 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0.36 39 -3 1 0.07 0.39 39 -3 1 0.33 0.32 39 3 2 -0.43 0.34 39 -3 2 -0.11 0.36 39 -3 2 -0.02 0.30 39 -3 3 -0.61 0.34 39 -3 3 0.03 0.28 39 5 -15 0.13 0.31 39 -5 -15 -0.54 0.86 39 5 -14 0.62 0.31 39 -5 -14 0.16 0.85 39 5 -13 -0.02 0.32 39 -5 -13 -0.39 0.84 39 5 -12 0.13 0.33 39 -5 -12 -0.30 0.83 39 5 -11 0.62 0.33 39 -5 -11 0.47 0.82 39 5 -10 0.50 0.33 39 -5 -10 0.84 0.81 39 5 -9 0.35 0.34 39 -5 -9 0.15 0.79 39 -5 -8 0.87 0.40 39 -5 -8 0.34 0.77 39 -5 -7 0.42 0.40 39 -5 -7 0.69 0.73 39 -5 -6 0.38 0.40 39 -5 -6 -0.01 0.69 39 -5 -5 -0.30 0.39 39 -5 -5 -0.54 0.65 39 5 -4 0.26 0.35 39 -5 -4 -0.02 0.38 39 -5 -4 0.40 0.60 39 5 -3 0.22 0.34 39 -5 -3 -0.66 0.36 39 -5 -3 0.19 0.55 39 5 -2 -0.64 0.32 39 -5 -2 0.32 0.34 39 5 -1 -0.09 0.31 39 -5 -1 0.08 0.33 39 5 0 -0.01 0.29 39 -5 0 0.00 0.31 40 0 -17 -1.06 1.01 40 0 -16 1.67 1.03 40 0 -15 -0.17 1.01 40 0 -14 -0.33 0.32 40 0 -14 0.00 0.99 40 0 -13 -0.25 0.33 40 0 -13 -1.89 0.98 40 0 -12 0.88 0.36 40 0 -12 1.84 0.94 40 0 -11 0.23 0.37 40 0 -11 -1.03 0.89 40 0 -10 -0.50 0.37 40 0 -10 -0.20 0.83 40 0 -9 -0.37 0.37 40 0 -9 -0.31 0.78 40 0 -8 -0.30 0.37 40 0 -7 0.15 0.36 40 0 -7 0.23 0.37 40 0 -6 0.39 0.35 40 0 -6 0.83 0.37 40 0 -5 0.72 0.38 40 0 -4 0.39 0.38 40 0 -3 -0.29 0.38 40 0 -2 -0.10 0.37 40 0 -1 -0.02 0.36 40 0 0 0.24 0.34 40 0 1 0.44 0.32 40 0 2 0.34 0.31 40 -2 -17 0.01 0.95 40 2 -17 0.79 0.90 40 -2 -16 1.13 0.95 40 2 -16 0.39 0.90 40 -2 -15 0.51 0.95 40 2 -15 0.28 0.92 40 -2 -14 0.48 0.32 40 -2 -14 -0.09 0.97 40 2 -14 -0.55 0.93 40 -2 -13 0.95 0.34 40 -2 -13 -1.01 0.94 40 2 -13 0.21 0.88 40 -2 -12 0.02 0.35 40 2 -12 0.23 0.30 40 -2 -12 -0.18 0.92 40 2 -12 1.17 0.84 40 2 -11 0.10 0.32 40 -2 -11 0.52 0.36 40 2 -11 0.67 0.39 40 -2 -11 0.67 0.88 40 2 -10 0.06 0.33 40 -2 -10 0.08 0.37 40 2 -10 1.10 0.39 40 -2 -10 0.13 0.84 40 2 -9 1.33 0.38 40 2 -9 -0.12 0.34 40 -2 -9 0.09 0.38 40 -2 -9 -0.63 0.80 40 2 -8 0.55 0.37 40 2 -8 0.23 0.34 40 -2 -8 0.32 0.37 40 -2 -8 -0.19 0.75 40 2 -7 -0.23 0.36 40 2 -7 -0.06 0.34 40 -2 -7 0.55 0.37 40 -2 -7 0.04 0.70 40 2 -6 0.02 0.35 40 2 -6 0.02 0.35 40 -2 -6 0.03 0.38 40 -2 -6 0.57 0.64 40 2 -5 0.37 0.33 40 2 -5 0.15 0.35 40 -2 -5 0.12 0.37 40 2 -4 0.10 0.33 40 2 -4 0.37 0.36 40 -2 -4 0.21 0.37 40 2 -3 0.54 0.31 40 2 -3 0.07 0.36 40 -2 -3 0.46 0.37 40 2 -2 0.01 0.35 40 -2 -2 0.30 0.36 40 2 -1 0.32 0.34 40 2 0 0.36 0.33 40 2 1 -0.13 0.31 40 4 -13 0.00 0.31 40 -4 -13 0.09 0.80 40 4 -12 0.33 0.31 40 -4 -12 -0.33 0.30 40 -4 -12 0.85 0.79 40 -4 -11 0.02 0.32 40 -4 -11 0.68 0.78 40 -4 -10 1.16 0.76 40 -4 -9 0.74 0.73 40 -4 -8 0.14 0.70 40 -4 -7 -0.07 0.66 40 4 -6 0.52 0.32 40 -4 -6 -0.09 0.61 40 4 -5 0.46 0.32 40 -4 -5 0.61 0.56 40 4 -4 0.08 0.30 40 -4 -4 0.02 0.36 40 4 -3 0.34 0.29 40 -4 -3 0.09 0.35 40 4 -2 0.49 0.28 40 -4 -2 0.68 0.33 41 -1 -13 0.29 0.28 41 -1 -13 0.37 0.80 41 1 -13 0.99 0.76 41 -1 -12 0.49 0.30 41 1 -12 0.18 0.27 41 -1 -12 0.62 0.77 41 -1 -11 0.17 0.31 41 1 -11 0.35 0.29 41 -1 -11 -0.26 0.74 41 1 -10 0.06 0.30 41 -1 -10 -0.06 0.32 41 -1 -10 0.55 0.69 41 1 -9 -0.06 0.31 41 -1 -9 0.28 0.33 41 -1 -9 0.06 0.64 41 1 -8 0.10 0.31 41 -1 -8 0.19 0.33 41 1 -7 0.28 0.31 41 1 -7 -0.05 0.31 41 -1 -7 0.24 0.32 41 1 -6 0.05 0.30 41 1 -6 0.12 0.31 41 -1 -6 0.07 0.32 41 1 -5 0.20 0.32 41 -1 -5 0.24 0.33 41 1 -4 -0.22 0.32 41 -1 -4 0.31 0.32 41 1 -3 0.10 0.31 41 -1 -3 0.11 0.32 41 1 -2 0.19 0.30 41 -1 -2 -0.13 0.30 41 3 -9 0.53 0.31 41 -3 -9 0.66 0.31 41 -3 -9 -0.34 0.63 41 -3 -8 -0.13 0.31 41 3 -8 0.06 0.31 41 -3 -8 0.15 0.59 41 -3 -7 0.04 0.32 41 3 -7 0.12 0.29 41 -3 -7 -0.66 0.53 41 -3 -6 -0.01 0.31 41 3 -6 0.33 0.29 0 0 0 0.00 0.00 TITL 2022NCS7097a_RC1 in C2/c REM C2/c (#15 in standard setting) CELL 1.54184 34.560867 14.989989 31.380380 90.0000 102.0801 90.0000 ZERR 8.00 0.002096 0.000563 0.002602 0.0000 0.0064 0.0000 LATT 7 SYMM -x, y,-z+1/2 SFAC C H N O Zn I UNIT 624.00 640.00 96.00 48.00 24.00 48.00 REM CrysAlisPro recorded range (K): Min=100.0; max=100.0; aver:100.0 TEMP -173 SIZE 0.08 0.15 0.20 TREF HKLF 4 END _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 58603 _olex2_date_sample_data_collection 2022-06-06 _olex2_date_sample_submission 2022-06-06 _olex2_submission_original_sample_id 50_1_24b _olex2_submission_special_instructions 'No special instructions were received' _oxdiff_exptl_absorpt_empirical_details ; Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling - Detector area scaling - B-factor correction ; _oxdiff_exptl_absorpt_empirical_full_max 3.443 _oxdiff_exptl_absorpt_empirical_full_min 0.312 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 0.39240(14) 0.2577(3) 0.40302(18) 0.1348(15) Uani 0.645 1 d D . P A 1 I305 I 0.51937(16) 1.1433(3) 0.62770(16) 0.1408(15) Uani 0.59(2) 1 d D . P B 1 I306 I 0.6143(2) 1.2387(4) 0.5635(2) 0.1306(17) Uani 0.59(2) 1 d D . P B 1 I303 I 0.35246(12) 0.4150(4) 0.51012(11) 0.1246(9) Uani 0.645 1 d D . P A 1 I302 I 0.23673(9) 1.23169(11) 0.29476(10) 0.1063(8) Uani 0.516(4) 1 d D . P C 1 Zn32 Zn 0.37593(14) 0.4014(4) 0.4386(2) 0.099(2) Uani 0.645 1 d D . P A 1 I301 I 0.12980(8) 1.16174(15) 0.19661(6) 0.1214(9) Uani 0.516(4) 1 d D . P C 1 Zn33 Zn 0.5788(3) 1.1173(4) 0.5955(3) 0.100(2) Uani 0.59(2) 1 d D . P B 1 Zn31 Zn 0.17456(14) 1.1400(2) 0.27041(13) 0.0868(10) Uani 0.516(4) 1 d D . P C 1 N308 N 0.5244(2) 0.7285(5) 0.4723(3) 0.086(2) Uani 1 1 d . . . . . N302 N 0.2355(3) 0.6905(5) 0.3100(3) 0.091(3) Uani 1 1 d . . . . . N303 N 0.1809(3) 0.6821(5) 0.2511(3) 0.087(3) Uani 1 1 d . . . . . N304 N 0.2201(3) 0.5537(5) 0.2720(3) 0.090(3) Uani 1 1 d . . . . . N310 N 0.5771(3) 0.7775(6) 0.4401(4) 0.097(3) Uani 1 1 d . . . . . N312 N 0.5666(3) 1.0154(6) 0.5486(4) 0.102(3) Uani 1 1 d D . . . . N306 N 0.3340(3) 0.4684(6) 0.3922(3) 0.100(3) Uani 1 1 d D . . . . N309 N 0.5424(3) 0.6448(6) 0.4159(4) 0.105(3) Uani 1 1 d . . . . . N305 N 0.1202(3) 0.4516(6) 0.1424(3) 0.106(3) Uani 1 1 d . . . . . N307 N 0.4241(3) 0.4834(7) 0.4443(4) 0.104(3) Uani 1 1 d D . . . . C326 C 0.5530(3) 0.7852(6) 0.4673(4) 0.088(3) Uani 1 1 d . . . . . N301 N 0.1904(3) 1.0073(6) 0.2835(5) 0.116(4) Uani 1 1 d D . . . . C334 C 0.5575(3) 0.8670(7) 0.4957(4) 0.086(3) Uani 1 1 d . . . . . C316 C 0.2743(4) 0.5568(7) 0.3351(4) 0.091(3) Uani 1 1 d . . . . . C306 C 0.2054(3) 0.7263(6) 0.2817(3) 0.082(3) Uani 1 1 d . . . . . C321 C 0.4870(3) 0.5964(7) 0.4450(5) 0.097(4) Uani 1 1 d D . . . . C313 C 0.1740(4) 0.4557(7) 0.2035(4) 0.094(3) Uani 1 1 d . . . . . H313 H 0.195390 0.425586 0.221843 0.113 Uiso 1 1 calc R U . . . N311 N 0.6467(4) 0.6611(8) 0.3264(7) 0.143(6) Uani 1 1 d . . . . . C303 C 0.1996(3) 0.8246(6) 0.2840(4) 0.090(3) Uani 1 1 d . . . . . C309 C 0.1658(4) 0.5444(6) 0.2110(3) 0.089(3) Uani 1 1 d . . . . . C324 C 0.5205(3) 0.6592(7) 0.4447(5) 0.091(3) Uani 1 1 d . . . . . C307 C 0.1909(4) 0.5950(6) 0.2474(3) 0.092(3) Uani 1 1 d . . . . . C308 C 0.2413(4) 0.6030(6) 0.3047(3) 0.087(3) Uani 1 1 d . . . . . C333 C 0.5309(4) 0.8877(7) 0.5189(5) 0.106(4) Uani 1 1 d . . . . . H333 H 0.508065 0.851564 0.517119 0.128 Uiso 1 1 calc R U . . . C318 C 0.3124(4) 0.4267(7) 0.3577(5) 0.105(4) Uani 1 1 d . . . . . H318 H 0.317972 0.366023 0.352614 0.126 Uiso 1 1 calc R U . . . C312 C 0.1504(4) 0.4123(7) 0.1685(4) 0.106(4) Uani 1 1 d . . . . . H312 H 0.156085 0.351805 0.163128 0.127 Uiso 1 1 calc R U . . . C322 C 0.4660(4) 0.5991(9) 0.4764(5) 0.104(4) Uani 1 1 d . . . . . H322 H 0.472466 0.640639 0.499620 0.125 Uiso 1 1 calc R U . . . C323 C 0.4349(4) 0.5411(9) 0.4744(5) 0.110(4) Uani 1 1 d . . . . . H323 H 0.420481 0.544028 0.496972 0.132 Uiso 1 1 calc R U . . . C325 C 0.5701(4) 0.7051(7) 0.4151(6) 0.112(4) Uani 1 1 d . . . . . C327 C 0.5971(4) 0.6895(9) 0.3838(6) 0.117(5) Uani 1 1 d . . . . . C332 C 0.5364(4) 0.9625(8) 0.5460(4) 0.099(3) Uani 1 1 d . . . . . H332 H 0.517457 0.975116 0.563171 0.119 Uiso 1 1 calc R U . . . C317 C 0.2824(4) 0.4693(6) 0.3295(4) 0.098(4) Uani 1 1 d . . . . . H317 H 0.267168 0.437301 0.305665 0.118 Uiso 1 1 calc R U . . . C304 C 0.2269(4) 0.8785(7) 0.3103(4) 0.100(4) Uani 1 1 d . . . . . H304 H 0.248982 0.853546 0.329850 0.121 Uiso 1 1 calc R U . . . C314 C 0.3252(5) 0.5560(7) 0.3973(5) 0.126(6) Uani 1 1 d . . . . . H314 H 0.339564 0.586474 0.422161 0.151 Uiso 1 1 calc R U . . . C315 C 0.2978(5) 0.6017(7) 0.3697(4) 0.115(5) Uani 1 1 d . . . . . H315 H 0.294493 0.663840 0.373577 0.138 Uiso 1 1 calc R U . . . C302 C 0.1672(4) 0.8650(8) 0.2584(5) 0.117(5) Uani 1 1 d . . . . . H302 H 0.147920 0.829376 0.239963 0.140 Uiso 1 1 calc R U . . . C305 C 0.2214(4) 0.9707(8) 0.3075(6) 0.111(4) Uani 1 1 d . . . . . H305 H 0.241235 1.008227 0.323843 0.133 Uiso 1 1 calc R U . . . C336 C 0.5917(6) 0.9966(10) 0.5249(6) 0.131(5) Uani 1 1 d . . . . . H336 H 0.613913 1.034614 0.526408 0.157 Uiso 1 1 calc R U . . . C335 C 0.5878(5) 0.9234(9) 0.4972(5) 0.116(4) Uani 1 1 d . . . . . H335 H 0.606518 0.913494 0.479422 0.139 Uiso 1 1 calc R U . . . C310 C 0.1344(5) 0.5858(8) 0.1834(5) 0.150(8) Uani 1 1 d . . . . . H310 H 0.128172 0.646416 0.187641 0.181 Uiso 1 1 calc R U . . . C328 C 0.5864(6) 0.6317(13) 0.3489(7) 0.151(7) Uani 1 1 d . . . . . H328 H 0.562066 0.599847 0.343813 0.181 Uiso 1 1 calc R U . . . C311 C 0.1128(6) 0.5380(8) 0.1502(5) 0.152(8) Uani 1 1 d . . . . . H311 H 0.091207 0.566569 0.131485 0.183 Uiso 1 1 calc R U . . . C331 C 0.6323(5) 0.7332(11) 0.3872(8) 0.149(7) Uani 1 1 d . . . . . H331 H 0.639301 0.777529 0.409079 0.179 Uiso 1 1 calc R U . . . C329 C 0.6138(6) 0.6225(12) 0.3209(9) 0.171(10) Uani 1 1 d . . . . . H329 H 0.606700 0.584354 0.296343 0.205 Uiso 1 1 calc R U . . . C319 C 0.4326(7) 0.5041(17) 0.4057(8) 0.105(4) Uani 0.506(15) 1 d D . P A 1 H319 H 0.415587 0.485524 0.379376 0.126 Uiso 0.506(15) 1 calc R U P A 1 C320 C 0.4677(7) 0.5546(17) 0.4047(8) 0.105(4) Uani 0.506(15) 1 d D . P A 1 H320 H 0.477667 0.560147 0.378856 0.126 Uiso 0.506(15) 1 calc R U P A 1 I402 I 0.25523(10) 1.21512(18) 0.3272(2) 0.1494(19) Uani 0.484(4) 1 d D . P C 2 Zn41 Zn 0.18859(15) 1.1493(2) 0.2947(2) 0.1068(16) Uani 0.484(4) 1 d D . P C 2 I401 I 0.15099(11) 1.20402(16) 0.22180(13) 0.1515(16) Uani 0.484(4) 1 d D . P C 2 I406 I 0.6287(6) 1.2195(6) 0.5592(3) 0.149(3) Uani 0.41(2) 1 d D . P B 2 Zn43 Zn 0.5850(5) 1.1185(8) 0.5923(4) 0.138(6) Uani 0.41(2) 1 d D . P B 2 I405 I 0.5277(3) 1.1587(7) 0.6251(3) 0.188(4) Uani 0.41(2) 1 d D . P B 2 C301 C 0.1624(5) 0.9535(9) 0.2590(6) 0.134(6) Uani 1 1 d . . . . . H301 H 0.139062 0.979439 0.242045 0.161 Uiso 1 1 calc R U . . . C330 C 0.6577(6) 0.7159(13) 0.3605(9) 0.156(8) Uani 1 1 d . . . . . H330 H 0.683236 0.742484 0.366079 0.187 Uiso 1 1 calc R U . . . C419 C 0.4537(6) 0.4561(16) 0.4266(9) 0.105(4) Uani 0.494(15) 1 d D . P A 2 H419 H 0.452237 0.398911 0.413270 0.126 Uiso 0.494(15) 1 calc R U P A 2 C420 C 0.4879(7) 0.5109(14) 0.4271(9) 0.105(4) Uani 0.494(15) 1 d D . P A 2 H420 H 0.509901 0.490332 0.416018 0.126 Uiso 0.494(15) 1 calc R U P A 2 I404 I 0.3847(2) 0.2573(4) 0.4139(3) 0.134(3) Uani 0.3176 1 d D . P A 2 Zn42 Zn 0.3729(2) 0.4092(6) 0.4422(3) 0.111(6) Uani 0.3176 1 d D . P A 2 I403 I 0.3482(4) 0.4349(11) 0.5116(4) 0.233(8) Uani 0.3176 1 d D . P A 2 I504 I 0.3989(6) 0.2670(14) 0.3759(7) 0.080 Uiso 0.0373 1 d . U P A 3 I503 I 0.3489(6) 0.3668(14) 0.4887(8) 0.080 Uiso 0.0373 1 d . U P A 3 Zn52 Zn 0.377(2) 0.396(4) 0.4162(17) 0.080 Uiso 0.0373 1 d . U P A 3 O2A O -0.0194(9) 0.8190(17) 0.1087(8) 0.104(7) Uani 0.2708 1 d D U P D 1 O3A O 0.0663(7) 0.7728(18) 0.2442(8) 0.100(6) Uani 0.2708 1 d D U P D 1 C7A C 0.0233(8) 0.7926(11) 0.1760(8) 0.089(7) Uani 0.2708 1 d DG U P D 1 C8A C -0.0020(7) 0.7585(15) 0.1393(7) 0.087(6) Uani 0.2708 1 d DG U P D 1 C9A C -0.0095(7) 0.6674(16) 0.1360(8) 0.099(8) Uani 0.2708 1 d G U P D 1 H9A H -0.026831 0.643992 0.110933 0.119 Uiso 0.2708 1 calc R U P D 1 C10A C 0.0083(8) 0.6104(11) 0.1693(10) 0.114(9) Uani 0.2708 1 d G U P D 1 H10A H 0.003173 0.548163 0.167051 0.136 Uiso 0.2708 1 calc R U P D 1 C11A C 0.0336(8) 0.6446(15) 0.2060(9) 0.105(9) Uani 0.2708 1 d G U P D 1 H11A H 0.045822 0.605706 0.228796 0.126 Uiso 0.2708 1 calc R U P D 1 C12A C 0.0412(7) 0.7357(16) 0.2094(7) 0.094(7) Uani 0.2708 1 d DG U P D 1 C4A C 0.0326(8) 0.8900(16) 0.1806(12) 0.085(6) Uani 0.2708 1 d D U P D 1 C15A C 0.0803(13) 0.715(4) 0.2799(17) 0.120(14) Uani 0.2708 1 d D U P D 1 H15A H 0.093439 0.750496 0.305078 0.180 Uiso 0.2708 1 calc . U P E 1 H15B H 0.099206 0.672707 0.272036 0.180 Uiso 0.2708 1 calc . U P F 1 H15C H 0.058002 0.682653 0.287216 0.180 Uiso 0.2708 1 calc . U P G 1 O1A O -0.0577(10) 0.980(2) 0.2085(9) 0.108(9) Uani 0.2708 1 d D U P D 1 H1AA H -0.081043 0.961532 0.206381 0.163 Uiso 0.2708 1 calc R U P D 1 C1A C 0.0508(9) 1.0706(16) 0.1877(13) 0.096(8) Uani 0.2708 1 d D U P D 1 H1A H 0.057658 1.131757 0.192164 0.116 Uiso 0.2708 1 calc R U P D 1 C3A C 0.0695(8) 0.9194(16) 0.1760(11) 0.082(7) Uani 0.2708 1 d D U P D 1 H3A H 0.088668 0.877557 0.170978 0.099 Uiso 0.2708 1 calc R U P D 1 C2A C 0.0785(9) 1.0097(16) 0.1787(12) 0.092(8) Uani 0.2708 1 d D U P D 1 H2A H 0.103492 1.029913 0.174493 0.111 Uiso 0.2708 1 calc R U P D 1 C13A C -0.0373(10) 0.920(3) 0.1866(16) 0.104(9) Uani 0.2708 1 d D U P D 1 H13A H -0.051719 0.914666 0.155957 0.124 Uiso 0.2708 1 calc R U P D 1 H13B H -0.036545 0.860798 0.200352 0.124 Uiso 0.2708 1 calc R U P D 1 C14A C -0.0491(16) 0.788(4) 0.0740(14) 0.128(15) Uani 0.2708 1 d D U P D 1 H14A H -0.052909 0.723959 0.077311 0.192 Uiso 0.2708 1 calc . U P H 1 H14B H -0.041170 0.799590 0.046316 0.192 Uiso 0.2708 1 calc . U P I 1 H14C H -0.073934 0.819539 0.074331 0.192 Uiso 0.2708 1 calc . U P J 1 C5A C 0.0042(9) 0.9508(17) 0.1874(13) 0.090(7) Uani 0.2708 1 d D U P D 1 C6A C 0.0133(9) 1.0415(17) 0.1901(12) 0.094(8) Uani 0.2708 1 d D U P D 1 H6A H -0.006332 1.083555 0.193673 0.113 Uiso 0.2708 1 calc R U P D 1 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 0.145(2) 0.0631(13) 0.189(3) 0.0051(13) 0.0187(17) 0.0084(10) I305 0.151(2) 0.0880(17) 0.181(3) 0.0114(19) 0.029(3) 0.0476(15) I306 0.160(3) 0.0559(17) 0.141(2) 0.0107(15) -0.0468(19) -0.0205(15) I303 0.0922(12) 0.153(2) 0.1264(17) 0.0475(15) 0.0182(12) 0.0052(13) I302 0.1302(17) 0.0560(8) 0.1413(18) -0.0263(9) 0.0480(14) -0.0248(9) Zn32 0.086(3) 0.063(2) 0.147(5) 0.018(3) 0.020(3) -0.0089(18) I301 0.185(2) 0.0681(11) 0.1005(12) 0.0036(8) 0.0064(12) 0.0165(11) Zn33 0.114(3) 0.056(3) 0.105(4) 0.020(2) -0.030(3) 0.012(2) Zn31 0.117(3) 0.0452(14) 0.095(2) -0.0064(14) 0.0156(19) -0.0038(15) N308 0.076(5) 0.055(4) 0.117(7) 0.000(4) -0.005(4) -0.005(4) N302 0.124(7) 0.036(3) 0.092(5) -0.004(3) -0.025(5) -0.021(4) N303 0.120(6) 0.043(4) 0.077(5) 0.007(3) -0.030(4) -0.023(4) N304 0.121(7) 0.046(4) 0.081(5) 0.003(3) -0.028(5) -0.029(4) N310 0.076(5) 0.065(5) 0.140(8) 0.007(5) 0.002(6) -0.002(4) N312 0.101(7) 0.062(5) 0.122(8) 0.013(5) -0.023(6) -0.011(5) N306 0.109(6) 0.054(4) 0.118(7) 0.015(4) -0.019(5) -0.021(4) N309 0.080(5) 0.060(5) 0.176(10) -0.012(6) 0.025(6) -0.004(4) N305 0.130(8) 0.062(5) 0.096(6) -0.001(4) -0.044(6) -0.022(5) N307 0.085(6) 0.080(6) 0.139(9) -0.007(6) 0.007(6) -0.016(5) C326 0.065(5) 0.047(5) 0.137(9) 0.005(5) -0.009(6) 0.001(4) N301 0.107(7) 0.046(4) 0.199(12) 0.009(6) 0.042(8) 0.001(5) C334 0.073(6) 0.061(5) 0.111(8) 0.002(5) -0.011(6) -0.001(5) C316 0.115(8) 0.054(5) 0.088(7) 0.005(4) -0.017(6) -0.027(5) C306 0.109(7) 0.051(5) 0.070(5) 0.001(4) -0.018(5) -0.016(5) C321 0.075(6) 0.050(5) 0.161(12) -0.018(6) 0.012(7) -0.001(4) C313 0.115(8) 0.064(6) 0.086(7) -0.008(5) -0.018(6) -0.011(5) N311 0.122(9) 0.062(6) 0.270(19) 0.033(9) 0.098(11) 0.018(6) C303 0.099(7) 0.047(5) 0.110(8) 0.003(5) -0.007(6) -0.018(5) C309 0.113(8) 0.056(5) 0.080(6) -0.003(4) -0.017(5) -0.028(5) C324 0.063(5) 0.054(5) 0.152(10) -0.001(6) 0.010(6) 0.000(4) C307 0.135(9) 0.052(5) 0.072(6) 0.004(4) -0.017(6) -0.035(5) C308 0.120(8) 0.046(4) 0.080(6) 0.010(4) -0.014(5) -0.021(5) C333 0.085(7) 0.055(6) 0.161(12) 0.001(6) -0.015(8) -0.001(5) C318 0.113(8) 0.055(5) 0.125(9) -0.004(6) -0.024(7) -0.007(5) C312 0.148(11) 0.061(6) 0.085(7) -0.007(5) -0.029(7) -0.014(6) C322 0.094(8) 0.082(7) 0.123(10) 0.007(7) -0.007(7) -0.021(6) C323 0.103(8) 0.093(8) 0.119(10) 0.002(7) -0.013(7) -0.022(7) C325 0.086(7) 0.053(6) 0.192(14) 0.005(7) 0.018(8) -0.001(5) C327 0.099(8) 0.068(7) 0.191(15) 0.011(8) 0.050(9) 0.001(6) C332 0.096(7) 0.077(7) 0.110(8) 0.006(6) -0.009(6) 0.020(6) C317 0.119(8) 0.047(5) 0.109(8) -0.006(5) -0.021(7) -0.018(5) C304 0.113(8) 0.045(5) 0.128(9) -0.016(5) -0.012(7) -0.010(5) C314 0.164(12) 0.057(6) 0.114(9) -0.005(6) -0.069(9) -0.017(7) C315 0.156(11) 0.049(5) 0.108(8) 0.001(5) -0.045(8) -0.010(6) C302 0.117(9) 0.071(7) 0.135(10) 0.027(7) -0.032(8) -0.023(6) C305 0.102(8) 0.056(6) 0.172(13) -0.018(7) 0.024(9) -0.012(6) C336 0.124(12) 0.089(9) 0.174(15) -0.015(10) 0.018(11) -0.038(9) C335 0.130(10) 0.091(9) 0.127(10) -0.013(7) 0.025(8) -0.045(8) C310 0.198(15) 0.052(6) 0.143(11) 0.000(6) -0.100(11) -0.019(7) C328 0.130(13) 0.125(13) 0.21(2) -0.043(13) 0.070(14) -0.035(10) C311 0.200(16) 0.058(6) 0.146(12) -0.014(7) -0.085(12) -0.006(8) C331 0.119(11) 0.101(10) 0.25(2) -0.013(12) 0.085(14) -0.033(9) C329 0.153(15) 0.103(11) 0.29(3) -0.040(14) 0.129(19) -0.011(11) C319 0.091(8) 0.091(9) 0.122(11) -0.012(7) -0.003(7) -0.028(6) C320 0.091(8) 0.091(9) 0.122(11) -0.012(7) -0.003(7) -0.028(6) I402 0.1237(19) 0.0763(13) 0.270(5) -0.073(2) 0.091(3) -0.0508(13) Zn41 0.117(3) 0.0412(15) 0.172(5) -0.011(2) 0.052(3) -0.0147(17) I401 0.218(3) 0.0665(13) 0.183(3) 0.0342(16) 0.072(3) 0.0077(15) I406 0.229(8) 0.060(2) 0.124(2) -0.0082(19) -0.040(4) -0.014(3) Zn43 0.184(11) 0.072(6) 0.109(7) -0.014(5) -0.078(6) 0.025(5) I405 0.190(5) 0.125(4) 0.183(5) -0.050(4) -0.110(5) 0.078(3) C301 0.115(10) 0.072(8) 0.196(16) 0.033(9) -0.011(10) -0.005(7) C330 0.125(12) 0.099(12) 0.27(3) 0.002(14) 0.106(16) -0.018(10) C419 0.091(8) 0.091(9) 0.122(11) -0.012(7) -0.003(7) -0.028(6) C420 0.091(8) 0.091(9) 0.122(11) -0.012(7) -0.003(7) -0.028(6) I404 0.134(4) 0.053(2) 0.165(5) 0.024(2) -0.077(5) -0.009(2) Zn42 0.100(6) 0.070(5) 0.120(8) 0.030(4) -0.075(6) -0.028(4) I403 0.150(8) 0.238(14) 0.280(12) 0.134(10) -0.023(6) -0.035(7) O2A 0.138(19) 0.082(14) 0.102(14) -0.006(10) 0.046(12) 0.000(13) O3A 0.084(14) 0.090(15) 0.138(15) 0.034(11) 0.046(11) 0.002(11) C7A 0.102(15) 0.066(9) 0.112(14) 0.001(9) 0.049(11) 0.010(9) C8A 0.101(15) 0.064(11) 0.113(14) -0.010(9) 0.061(11) 0.003(10) C9A 0.097(18) 0.067(11) 0.15(2) -0.014(11) 0.060(15) 0.003(12) C10A 0.11(2) 0.067(15) 0.17(2) 0.003(12) 0.061(17) 0.004(14) C11A 0.092(18) 0.069(11) 0.17(2) 0.018(13) 0.058(16) 0.012(12) C12A 0.082(15) 0.069(11) 0.143(16) 0.020(11) 0.054(11) 0.011(10) C4A 0.117(13) 0.066(9) 0.071(15) 0.005(10) 0.015(13) 0.013(9) C15A 0.08(2) 0.14(4) 0.15(2) 0.06(2) 0.061(17) 0.03(2) O1A 0.117(18) 0.12(2) 0.077(15) 0.012(14) 0.005(13) 0.061(17) C1A 0.136(18) 0.058(13) 0.080(18) 0.005(14) -0.010(16) 0.014(11) C3A 0.107(13) 0.057(10) 0.072(16) 0.019(12) -0.005(13) 0.014(10) C2A 0.123(17) 0.060(11) 0.080(18) 0.008(13) -0.012(15) 0.009(10) C13A 0.126(15) 0.079(17) 0.11(2) -0.006(17) 0.026(17) 0.022(13) C14A 0.17(3) 0.09(3) 0.12(2) -0.01(2) 0.026(19) 0.00(3) C5A 0.127(14) 0.068(11) 0.075(16) 0.003(13) 0.018(14) 0.019(10) C6A 0.139(17) 0.067(11) 0.068(17) 0.002(13) 0.002(16) 0.020(12) 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' O O 0.0492 0.0322 '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 0.0808 -1 0 0 0.0699 0 0 1 0.0399 0 0 -1 0.0361 1 -1 -1 0.0812 -1 1 1 0.0812 1 1 -1 0.0897 -1 -1 1 0.1060 -2 0 1 0.0654 2 0 -1 0.0816 -1 0 1 0.0607 1 0 -1 0.0674 1 0 1 0.0563 2 -1 1 0.0764 -1 2 1 0.0862 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 I304 Zn32 I303 126.6(3) . . ? N306 Zn32 I304 106.7(4) . . ? N306 Zn32 I303 105.9(4) . . ? N307 Zn32 I304 107.1(4) . . ? N307 Zn32 I303 106.1(5) . . ? N307 Zn32 N306 101.8(5) . . ? I305 Zn33 I306 124.0(3) . . ? N312 Zn33 I305 109.6(5) . . ? N312 Zn33 I306 106.8(5) . . ? N305 Zn33 I305 106.9(5) 8_566 . ? N305 Zn33 I306 108.5(5) 8_566 . ? N305 Zn33 N312 98.1(5) 8_566 . ? I301 Zn31 I302 121.74(16) . . ? N301 Zn31 I302 106.7(4) . . ? N301 Zn31 I301 113.0(4) . . ? N301 Zn31 N311 96.9(5) . 3_455 ? N311 Zn31 I302 99.6(5) 3_455 . ? N311 Zn31 I301 115.4(5) 3_455 . ? C326 N308 C324 113.2(11) . . ? C306 N302 C308 115.4(8) . . ? C306 N303 C307 114.1(9) . . ? C307 N304 C308 115.1(9) . . ? C326 N310 C325 113.0(10) . . ? C332 N312 Zn33 121.9(12) . . ? C332 N312 Zn43 128.8(13) . . ? C336 N312 Zn33 120.2(9) . . ? C336 N312 C332 117.3(13) . . ? C336 N312 Zn43 113.3(10) . . ? C318 N306 Zn32 122.0(8) . . ? C318 N306 C314 116.4(10) . . ? C318 N306 Zn42 125.9(8) . . ? C318 N306 Zn52 108.5(19) . . ? C314 N306 Zn32 121.5(8) . . ? C314 N306 Zn42 117.1(8) . . ? C314 N306 Zn52 134(2) . . ? C324 N309 C325 115.2(11) . . ? C312 N305 Zn33 123.3(8) . 8_465 ? C312 N305 C311 118.0(9) . . ? C312 N305 Zn43 120.6(8) . 8_465 ? C311 N305 Zn33 118.1(9) . 8_465 ? C311 N305 Zn43 121.4(9) . 8_465 ? C323 N307 Zn32 125.4(11) . . ? C323 N307 C319 115.2(14) . . ? C323 N307 C419 112.7(14) . . ? C323 N307 Zn42 120.1(11) . . ? C323 N307 Zn52 143.2(17) . . ? C319 N307 Zn32 112.8(11) . . ? C419 N307 Zn42 123.2(11) . . ? N308 C326 C334 116.0(12) . . ? N310 C326 N308 127.1(11) . . ? N310 C326 C334 116.9(10) . . ? C305 N301 Zn31 132.2(9) . . ? C305 N301 Zn41 111.9(9) . . ? C305 N301 C301 118.7(10) . . ? C301 N301 Zn31 109.0(9) . . ? C301 N301 Zn41 129.1(9) . . ? C333 C334 C326 121.2(10) . . ? C333 C334 C335 117.4(12) . . ? C335 C334 C326 121.3(13) . . ? C317 C316 C308 121.0(9) . . ? C317 C316 C315 117.8(11) . . ? C315 C316 C308 121.3(10) . . ? N302 C306 C303 117.4(8) . . ? N303 C306 N302 125.2(9) . . ? N303 C306 C303 117.3(9) . . ? C322 C321 C324 121.7(11) . . ? C322 C321 C320 115.6(13) . . ? C322 C321 C420 112.5(15) . . ? C320 C321 C324 119.1(15) . . ? C420 C321 C324 119.4(14) . . ? C309 C313 H313 120.8 . . ? C312 C313 H313 120.8 . . ? C312 C313 C309 118.4(11) . . ? C329 N311 Zn31 111.1(17) . 3_545 ? C329 N311 Zn41 130.0(17) . 3_545 ? C329 N311 C330 119.3(17) . . ? C330 N311 Zn31 129.0(11) . 3_545 ? C330 N311 Zn41 110.5(12) . 3_545 ? C304 C303 C306 121.8(10) . . ? C302 C303 C306 120.5(9) . . ? C302 C303 C304 117.7(10) . . ? C313 C309 C307 120.7(10) . . ? C310 C309 C313 118.9(9) . . ? C310 C309 C307 120.4(10) . . ? N308 C324 C321 117.2(11) . . ? N309 C324 N308 125.3(10) . . ? N309 C324 C321 117.3(11) . . ? N303 C307 C309 115.9(10) . . ? N304 C307 N303 126.0(8) . . ? N304 C307 C309 118.0(10) . . ? N302 C308 N304 123.8(9) . . ? N302 C308 C316 119.3(8) . . ? N304 C308 C316 116.9(9) . . ? C334 C333 H333 119.9 . . ? C334 C333 C332 120.1(12) . . ? C332 C333 H333 119.9 . . ? N306 C318 H318 119.2 . . ? N306 C318 C317 121.6(11) . . ? C317 C318 H318 119.2 . . ? N305 C312 C313 122.6(11) . . ? N305 C312 H312 118.7 . . ? C313 C312 H312 118.7 . . ? C321 C322 H322 120.5 . . ? C321 C322 C323 119.1(14) . . ? C323 C322 H322 120.5 . . ? N307 C323 C322 124.6(16) . . ? N307 C323 H323 117.7 . . ? C322 C323 H323 117.7 . . ? N310 C325 C327 116.6(11) . . ? N309 C325 N310 126.2(14) . . ? N309 C325 C327 117.2(13) . . ? C328 C327 C325 120.8(13) . . ? C331 C327 C325 122.5(16) . . ? C331 C327 C328 116.6(16) . . ? N312 C332 C333 122.2(14) . . ? N312 C332 H332 118.9 . . ? C333 C332 H332 118.9 . . ? C316 C317 C318 120.9(10) . . ? C316 C317 H317 119.5 . . ? C318 C317 H317 119.5 . . ? C303 C304 H304 120.8 . . ? C303 C304 C305 118.4(12) . . ? C305 C304 H304 120.8 . . ? N306 C314 H314 117.8 . . ? C315 C314 N306 124.4(10) . . ? C315 C314 H314 117.8 . . ? C316 C315 H315 120.6 . . ? C314 C315 C316 118.7(11) . . ? C314 C315 H315 120.6 . . ? C303 C302 H302 119.4 . . ? C301 C302 C303 121.2(12) . . ? C301 C302 H302 119.4 . . ? N301 C305 C304 122.8(12) . . ? N301 C305 H305 118.6 . . ? C304 C305 H305 118.6 . . ? N312 C336 H336 118.4 . . ? N312 C336 C335 123.2(14) . . ? C335 C336 H336 118.4 . . ? C334 C335 C336 119.6(16) . . ? C334 C335 H335 120.2 . . ? C336 C335 H335 120.2 . . ? C309 C310 H310 120.7 . . ? C311 C310 C309 118.6(12) . . ? C311 C310 H310 120.7 . . ? C327 C328 H328 121.8 . . ? C327 C328 C329 116.4(16) . . ? C329 C328 H328 121.8 . . ? N305 C311 H311 118.2 . . ? C310 C311 N305 123.5(13) . . ? C310 C311 H311 118.2 . . ? C327 C331 H331 118.7 . . ? C330 C331 C327 123(2) . . ? C330 C331 H331 118.7 . . ? N311 C329 C328 125(2) . . ? N311 C329 H329 117.6 . . ? C328 C329 H329 117.6 . . ? N307 C319 H319 120.4 . . ? N307 C319 C320 119.2(18) . . ? C320 C319 H319 120.4 . . ? C321 C320 H320 121.7 . . ? C319 C320 C321 117(2) . . ? C319 C320 H320 121.7 . . ? N301 Zn41 I402 113.4(4) . . ? N301 Zn41 I401 101.6(4) . . ? N311 Zn41 N301 103.0(5) 3_455 . ? N311 Zn41 I402 118.5(7) 3_455 . ? N311 Zn41 I401 98.0(6) 3_455 . ? I402 Zn41 I401 119.6(2) . . ? N312 Zn43 I406 107.6(7) . . ? N312 Zn43 I405 107.1(6) . . ? N305 Zn43 N312 100.1(6) 8_566 . ? N305 Zn43 I406 108.2(6) 8_566 . ? N305 Zn43 I405 101.7(6) 8_566 . ? I405 Zn43 I406 128.6(6) . . ? N301 C301 H301 119.5 . . ? C302 C301 N301 121.1(13) . . ? C302 C301 H301 119.5 . . ? N311 C330 C331 119.8(16) . . ? N311 C330 H330 120.1 . . ? C331 C330 H330 120.1 . . ? N307 C419 H419 119.2 . . ? N307 C419 C420 121.6(19) . . ? C420 C419 H419 119.2 . . ? C321 C420 C419 116(2) . . ? C321 C420 H420 122.0 . . ? C419 C420 H420 122.0 . . ? N306 Zn42 N307 102.2(6) . . ? N306 Zn42 I404 104.5(5) . . ? N306 Zn42 I403 108.1(6) . . ? N307 Zn42 I404 107.2(6) . . ? N307 Zn42 I403 109.3(6) . . ? I404 Zn42 I403 123.6(6) . . ? N306 Zn52 N307 106(3) . . ? N306 Zn52 I504 123(3) . . ? N306 Zn52 I503 93(2) . . ? N307 Zn52 I504 113(3) . . ? N307 Zn52 I503 97(2) . . ? I504 Zn52 I503 120(2) . . ? C8A O2A C14A 118(3) . . ? C12A O3A C15A 116(4) . . ? C8A C7A C12A 120.0 . . ? C8A C7A C4A 122(2) . . ? C12A C7A C4A 118(2) . . ? O2A C8A C7A 116(2) . . ? O2A C8A C9A 123(2) . . ? C7A C8A C9A 120.0 . . ? C8A C9A H9A 120.0 . . ? C8A C9A C10A 120.0 . . ? C10A C9A H9A 120.0 . . ? C9A C10A H10A 120.0 . . ? C11A C10A C9A 120.0 . . ? C11A C10A H10A 120.0 . . ? C10A C11A H11A 120.0 . . ? C12A C11A C10A 120.0 . . ? C12A C11A H11A 120.0 . . ? O3A C12A C7A 117(2) . . ? O3A C12A C11A 123(2) . . ? C11A C12A C7A 120.0 . . ? C3A C4A C7A 119(2) . . ? C3A C4A C5A 120.2(10) . . ? C5A C4A C7A 121(2) . . ? O3A C15A H15A 109.5 . . ? O3A C15A H15B 109.5 . . ? O3A C15A H15C 109.5 . . ? H15A C15A H15B 109.5 . . ? H15A C15A H15C 109.5 . . ? H15B C15A H15C 109.5 . . ? C13A O1A H1AA 109.5 . . ? C2A C1A H1A 120.1 . . ? C6A C1A H1A 120.1 . . ? C6A C1A C2A 119.7(10) . . ? C4A C3A H3A 119.8 . . ? C4A C3A C2A 120.3(10) . . ? C2A C3A H3A 119.8 . . ? C1A C2A H2A 120.1 . . ? C3A C2A C1A 119.7(10) . . ? C3A C2A H2A 120.1 . . ? O1A C13A H13A 109.2 . . ? O1A C13A H13B 109.2 . . ? O1A C13A C5A 112(3) . . ? H13A C13A H13B 107.9 . . ? C5A C13A H13A 109.2 . . ? C5A C13A H13B 109.2 . . ? O2A C14A H14A 109.5 . . ? O2A C14A H14B 109.5 . . ? O2A C14A H14C 109.5 . . ? H14A C14A H14B 109.5 . . ? H14A C14A H14C 109.5 . . ? H14B C14A H14C 109.5 . . ? C4A C5A C13A 120(2) . . ? C4A C5A C6A 119.5(10) . . ? C6A C5A C13A 120(2) . . ? C1A C6A C5A 120.3(10) . . ? C1A C6A H6A 119.8 . . ? C5A C6A H6A 119.8 . . ? 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 I304 Zn32 2.544(6) . ? I305 Zn33 2.501(8) . ? I306 Zn33 2.520(7) . ? I303 Zn32 2.549(6) . ? I302 Zn31 2.530(5) . ? Zn32 N306 2.084(11) . ? Zn32 N307 2.047(11) . ? I301 Zn31 2.523(5) . ? Zn33 N312 2.101(13) . ? Zn33 N305 2.098(12) 8_566 ? Zn31 N301 2.082(10) . ? Zn31 N311 2.195(17) 3_455 ? N308 C326 1.337(14) . ? N308 C324 1.341(15) . ? N302 C306 1.329(13) . ? N302 C308 1.343(13) . ? N303 C306 1.318(11) . ? N303 C307 1.361(14) . ? N304 C307 1.294(15) . ? N304 C308 1.350(12) . ? N310 C326 1.319(16) . ? N310 C325 1.332(17) . ? N312 C332 1.298(17) . ? N312 C336 1.29(2) . ? N312 Zn43 2.075(14) . ? N306 C318 1.334(15) . ? N306 C314 1.366(16) . ? N306 Zn42 2.041(12) . ? N306 Zn52 1.86(7) . ? N309 C324 1.311(17) . ? N309 C325 1.321(15) . ? N305 C312 1.323(16) . ? N305 C311 1.353(17) . ? N305 Zn43 2.063(16) 8_465 ? N307 C323 1.277(17) . ? N307 C319 1.34(2) . ? N307 C419 1.33(2) . ? N307 Zn42 2.080(13) . ? N307 Zn52 2.14(7) . ? C326 C334 1.504(16) . ? N301 C305 1.294(18) . ? N301 Zn41 2.160(10) . ? N301 C301 1.368(19) . ? C334 C333 1.324(19) . ? C334 C335 1.338(17) . ? C316 C308 1.494(15) . ? C316 C317 1.360(15) . ? C316 C315 1.386(15) . ? C306 C303 1.492(13) . ? C321 C324 1.494(15) . ? C321 C322 1.34(2) . ? C321 C320 1.44(2) . ? C321 C420 1.40(2) . ? C313 H313 0.9500 . ? C313 C309 1.391(16) . ? C313 C312 1.385(14) . ? N311 C329 1.25(2) . ? N311 Zn41 1.929(13) 3_545 ? N311 C330 1.34(3) . ? C303 C304 1.378(14) . ? C303 C302 1.374(17) . ? C309 C307 1.490(13) . ? C309 C310 1.385(17) . ? C333 H333 0.9500 . ? C333 C332 1.397(18) . ? C318 H318 0.9500 . ? C318 C317 1.373(16) . ? C312 H312 0.9500 . ? C322 H322 0.9500 . ? C322 C323 1.373(18) . ? C323 H323 0.9500 . ? C325 C327 1.51(2) . ? C327 C328 1.39(2) . ? C327 C331 1.37(2) . ? C332 H332 0.9500 . ? C317 H317 0.9500 . ? C304 H304 0.9500 . ? C304 C305 1.395(16) . ? C314 H314 0.9500 . ? C314 C315 1.330(17) . ? C315 H315 0.9500 . ? C302 H302 0.9500 . ? C302 C301 1.339(19) . ? C305 H305 0.9500 . ? C336 H336 0.9500 . ? C336 C335 1.39(2) . ? C335 H335 0.9500 . ? C310 H310 0.9500 . ? C310 C311 1.352(16) . ? C328 H328 0.9500 . ? C328 C329 1.43(2) . ? C311 H311 0.9500 . ? C331 H331 0.9500 . ? C331 C330 1.36(2) . ? C329 H329 0.9500 . ? C319 H319 0.9500 . ? C319 C320 1.44(2) . ? C320 H320 0.9500 . ? I402 Zn41 2.517(5) . ? Zn41 I401 2.520(7) . ? I406 Zn43 2.513(12) . ? Zn43 I405 2.489(12) . ? C301 H301 0.9500 . ? C330 H330 0.9500 . ? C419 H419 0.9500 . ? C419 C420 1.44(2) . ? C420 H420 0.9500 . ? I404 Zn42 2.509(10) . ? Zn42 I403 2.528(13) . ? I504 Zn52 2.52(5) . ? I503 Zn52 2.68(5) . ? O2A C8A 1.367(18) . ? O2A C14A 1.41(3) . ? O3A C12A 1.364(18) . ? O3A C15A 1.42(3) . ? C7A C8A 1.3900 . ? C7A C12A 1.3900 . ? C7A C4A 1.49(3) . ? C8A C9A 1.3900 . ? C9A H9A 0.9500 . ? C9A C10A 1.3900 . ? C10A H10A 0.9500 . ? C10A C11A 1.3900 . ? C11A H11A 0.9500 . ? C11A C12A 1.3900 . ? C4A C3A 1.38(2) . ? C4A C5A 1.39(2) . ? C15A H15A 0.9800 . ? C15A H15B 0.9800 . ? C15A H15C 0.9800 . ? O1A H1AA 0.8400 . ? O1A C13A 1.40(3) . ? C1A H1A 0.9500 . ? C1A C2A 1.39(2) . ? C1A C6A 1.39(2) . ? C3A H3A 0.9500 . ? C3A C2A 1.39(2) . ? C2A H2A 0.9500 . ? C13A H13A 0.9900 . ? C13A H13B 0.9900 . ? C13A C5A 1.50(3) . ? C14A H14A 0.9800 . ? C14A H14B 0.9800 . ? C14A H14C 0.9800 . ? C5A C6A 1.39(2) . ? C6A H6A 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 Zn32 N306 C318 C317 174.0(11) . . . . ? Zn32 N306 C314 C315 -177.5(14) . . . . ? Zn32 N307 C323 C322 -176.1(11) . . . . ? Zn32 N307 C319 C320 -174(2) . . . . ? Zn33 N312 C332 C333 -171.5(9) . . . . ? Zn33 N312 C336 C335 171.9(13) . . . . ? Zn33 N305 C312 C313 -170.2(11) 8_465 . . . ? Zn33 N305 C311 C310 171.1(18) 8_465 . . . ? Zn31 N301 C305 C304 -177.1(11) . . . . ? Zn31 N301 C301 C302 174.1(15) . . . . ? Zn31 N311 C329 C328 -172(2) 3_545 . . . ? Zn31 N311 C330 C331 166.4(14) 3_545 . . . ? N308 C326 C334 C333 -10.0(15) . . . . ? N308 C326 C334 C335 172.5(12) . . . . ? N302 C306 C303 C304 8.3(19) . . . . ? N302 C306 C303 C302 -174.3(13) . . . . ? N303 C306 C303 C304 -170.2(13) . . . . ? N303 C306 C303 C302 7.2(19) . . . . ? N310 C326 C334 C333 169.2(11) . . . . ? N310 C326 C334 C335 -8.3(16) . . . . ? N310 C325 C327 C328 -162.5(16) . . . . ? N310 C325 C327 C331 15(2) . . . . ? N312 C336 C335 C334 -2(3) . . . . ? N306 C318 C317 C316 2(2) . . . . ? N306 C314 C315 C316 5(3) . . . . ? N309 C325 C327 C328 19(2) . . . . ? N309 C325 C327 C331 -163.2(16) . . . . ? N307 C319 C320 C321 -13(4) . . . . ? N307 C419 C420 C321 -4(4) . . . . ? C326 N308 C324 N309 1.3(16) . . . . ? C326 N308 C324 C321 -174.8(10) . . . . ? C326 N310 C325 N309 -0.2(19) . . . . ? C326 N310 C325 C327 -178.2(11) . . . . ? C326 C334 C333 C332 178.0(10) . . . . ? C326 C334 C335 C336 -177.8(14) . . . . ? C334 C333 C332 N312 2.1(18) . . . . ? C306 N302 C308 N304 3.2(18) . . . . ? C306 N302 C308 C316 -179.7(11) . . . . ? C306 N303 C307 N304 3.5(19) . . . . ? C306 N303 C307 C309 -175.4(11) . . . . ? C306 C303 C304 C305 173.7(13) . . . . ? C306 C303 C302 C301 -177.5(16) . . . . ? C321 C322 C323 N307 0(2) . . . . ? C313 C309 C307 N303 178.2(12) . . . . ? C313 C309 C307 N304 -0.8(19) . . . . ? C313 C309 C310 C311 0(3) . . . . ? C303 C304 C305 N301 5(2) . . . . ? C303 C302 C301 N301 3(3) . . . . ? C309 C313 C312 N305 -1(2) . . . . ? C309 C310 C311 N305 0(3) . . . . ? C324 N308 C326 N310 -2.1(15) . . . . ? C324 N308 C326 C334 177.0(9) . . . . ? C324 N309 C325 N310 0(2) . . . . ? C324 N309 C325 C327 177.6(12) . . . . ? C324 C321 C322 C323 178.5(12) . . . . ? C324 C321 C320 C319 -172.2(19) . . . . ? C324 C321 C420 C419 -177(2) . . . . ? C307 N303 C306 N302 -6.0(18) . . . . ? C307 N303 C306 C303 172.3(11) . . . . ? C307 N304 C308 N302 -5.4(18) . . . . ? C307 N304 C308 C316 177.4(11) . . . . ? C307 C309 C310 C311 178.9(17) . . . . ? C308 N302 C306 N303 3.0(19) . . . . ? C308 N302 C306 C303 -175.4(11) . . . . ? C308 N304 C307 N303 1.8(19) . . . . ? C308 N304 C307 C309 -179.3(11) . . . . ? C308 C316 C317 C318 -179.2(13) . . . . ? C308 C316 C315 C314 176.0(15) . . . . ? C333 C334 C335 C336 5(2) . . . . ? C318 N306 C314 C315 -2(3) . . . . ? C318 N306 Zn52 N307 149.2(16) . . . . ? C318 N306 Zn52 I504 17(4) . . . . ? C318 N306 Zn52 I503 -112.2(16) . . . . ? C312 N305 C311 C310 0(3) . . . . ? C312 C313 C309 C307 -178.5(13) . . . . ? C312 C313 C309 C310 0(2) . . . . ? C322 C321 C324 N308 -11.7(17) . . . . ? C322 C321 C324 N309 171.9(12) . . . . ? C322 C321 C320 C319 -13(3) . . . . ? C322 C321 C420 C419 31(3) . . . . ? C323 N307 C319 C320 33(3) . . . . ? C323 N307 C419 C420 -25(3) . . . . ? C325 N310 C326 N308 1.6(16) . . . . ? C325 N310 C326 C334 -177.5(10) . . . . ? C325 N309 C324 N308 -0.2(18) . . . . ? C325 N309 C324 C321 176.0(11) . . . . ? C325 C327 C328 C329 179.2(17) . . . . ? C325 C327 C331 C330 176.4(18) . . . . ? C327 C328 C329 N311 2(4) . . . . ? C327 C331 C330 N311 7(3) . . . . ? C332 N312 C336 C335 0(2) . . . . ? C317 C316 C308 N302 -176.6(13) . . . . ? C317 C316 C308 N304 0.7(19) . . . . ? C317 C316 C315 C314 -5(2) . . . . ? C304 C303 C302 C301 0(2) . . . . ? C314 N306 C318 C317 -1(2) . . . . ? C314 N306 Zn52 N307 -17(4) . . . . ? C314 N306 Zn52 I504 -149(2) . . . . ? C314 N306 Zn52 I503 82(3) . . . . ? C315 C316 C308 N302 3(2) . . . . ? C315 C316 C308 N304 180.0(13) . . . . ? C315 C316 C317 C318 1(2) . . . . ? C302 C303 C304 C305 -4(2) . . . . ? C305 N301 C301 C302 -2(3) . . . . ? C336 N312 C332 C333 0.2(19) . . . . ? C335 C334 C333 C332 -4.4(18) . . . . ? C310 C309 C307 N303 0(2) . . . . ? C310 C309 C307 N304 -179.3(15) . . . . ? C328 C327 C331 C330 -6(3) . . . . ? C311 N305 C312 C313 1(2) . . . . ? C331 C327 C328 C329 2(3) . . . . ? C329 N311 C330 C331 -4(3) . . . . ? C319 N307 C323 C322 -27(2) . . . . ? C320 C321 C324 N308 146.1(16) . . . . ? C320 C321 C324 N309 -30(2) . . . . ? C320 C321 C322 C323 20(2) . . . . ? Zn41 N301 C305 C304 171.9(12) . . . . ? Zn41 N301 C301 C302 -174.7(13) . . . . ? Zn41 N311 C329 C328 174.7(17) 3_545 . . . ? Zn41 N311 C330 C331 179.9(16) 3_545 . . . ? Zn43 N312 C332 C333 -170.4(10) . . . . ? Zn43 N312 C336 C335 172.1(15) . . . . ? Zn43 N305 C312 C313 -177.7(12) 8_465 . . . ? Zn43 N305 C311 C310 178.1(18) 8_465 . . . ? C301 N301 C305 C304 -2(2) . . . . ? C330 N311 C329 C328 0(3) . . . . ? C419 N307 C323 C322 28(2) . . . . ? C420 C321 C324 N308 -161.4(17) . . . . ? C420 C321 C324 N309 22(2) . . . . ? C420 C321 C322 C323 -30(2) . . . . ? Zn42 N306 C318 C317 169.0(12) . . . . ? Zn42 N306 C314 C315 -173.5(15) . . . . ? Zn42 N307 C323 C322 -173.5(11) . . . . ? Zn42 N307 C419 C420 177.3(19) . . . . ? Zn52 N306 C318 C317 -170(2) . . . . ? Zn52 N306 C314 C315 163(3) . . . . ? Zn52 N307 C323 C322 -165(3) . . . . ? O2A C8A C9A C10A -178(3) . . . . ? C7A C8A C9A C10A 0.0 . . . . ? C7A C4A C3A C2A 178(3) . . . . ? C7A C4A C5A C13A -5(6) . . . . ? C7A C4A C5A C6A -178(3) . . . . ? C8A C7A C12A O3A 179(3) . . . . ? C8A C7A C12A C11A 0.0 . . . . ? C8A C7A C4A C3A -106(3) . . . . ? C8A C7A C4A C5A 71(4) . . . . ? C8A C9A C10A C11A 0.0 . . . . ? C9A C10A C11A C12A 0.0 . . . . ? C10A C11A C12A O3A -179(3) . . . . ? C10A C11A C12A C7A 0.0 . . . . ? C12A C7A C8A O2A 178(2) . . . . ? C12A C7A C8A C9A 0.0 . . . . ? C12A C7A C4A C3A 73(4) . . . . ? C12A C7A C4A C5A -110(3) . . . . ? C4A C7A C8A O2A -3(3) . . . . ? C4A C7A C8A C9A 179(3) . . . . ? C4A C7A C12A O3A 0(3) . . . . ? C4A C7A C12A C11A -179(2) . . . . ? C4A C3A C2A C1A 2(6) . . . . ? C4A C5A C6A C1A -2(6) . . . . ? C15A O3A C12A C7A 173(3) . . . . ? C15A O3A C12A C11A -8(4) . . . . ? O1A C13A C5A C4A 159(4) . . . . ? O1A C13A C5A C6A -28(6) . . . . ? C3A C4A C5A C13A 172(4) . . . . ? C3A C4A C5A C6A -1(6) . . . . ? C2A C1A C6A C5A 6(6) . . . . ? C13A C5A C6A C1A -175(4) . . . . ? C14A O2A C8A C7A -172(3) . . . . ? C14A O2A C8A C9A 6(5) . . . . ? C5A C4A C3A C2A 1(6) . . . . ? C6A C1A C2A C3A -6(6) . . . . ? 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 1.0005 0.0007 -0.0002 0.0126 -0.0398 0.0184 -1.0005 -0.0007 0.0002 -0.0126 0.0398 -0.0184 -0.0008 0.0006 1.0001 0.0500 0.0019 -0.0040 0.0008 -0.0006 -1.0001 -0.0500 -0.0019 0.0040 1.0007 -0.9998 -0.9979 -0.0317 0.0031 0.1148 -1.0007 0.9998 0.9979 0.0317 -0.0031 -0.1148 1.0019 1.0000 -1.0027 -0.0432 -0.0864 -0.0699 -1.0019 -1.0000 1.0027 0.0432 0.0864 0.0699 -2.0017 -0.0007 1.0005 0.0249 0.0814 -0.0409 2.0017 0.0007 -1.0005 -0.0249 -0.0814 0.0409 -1.0013 -0.0001 1.0003 0.0374 0.0417 -0.0225 1.0013 0.0001 -1.0003 -0.0374 -0.0417 0.0225 0.9997 0.0012 0.9999 0.0626 -0.0379 0.0144 1.9995 -0.9980 1.0021 0.0809 -0.0329 0.1251 -1.0001 1.9996 0.9955 0.0259 -0.0479 -0.2071