#------------------------------------------------------------------------------ #$Date: 2024-06-13 05:30:55 +0300 (Thu, 13 Jun 2024) $ #$Revision: 292346 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/18/1571830.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_1571830 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 'C37.024 H26.049 I6 N12 Zn3, 0.23(C6 H12)' _chemical_formula_sum 'C38.4 H28.81 I6 N12 Zn3' _chemical_formula_weight 1615.89 _chemical_name_systematic ; catena-[bis(mu-2,4,6-tri(pyridin-4-yl)-1,3,5-triazine)-hexaiodo-tri-zinc cyclohexane solvate ; _space_group_crystal_system monoclinic _space_group_IT_number 15 _space_group_name_Hall '-C 2yc' _space_group_name_H-M_alt 'C 1 2/c 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_creation_date 2024-02-01 _audit_creation_method ; Olex2 1.5-alpha (compiled 2023.11.24 svn.r209d9fb2 for OlexSys, GUI svn.r6869) ; _cell_angle_alpha 90 _cell_angle_beta 100.291(3) _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 34.3373(11) _cell_length_b 15.0894(3) _cell_length_c 29.5872(11) _cell_measurement_reflns_used 8602 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 73.8820 _cell_measurement_theta_min 2.6200 _cell_volume 15083.4(8) _computing_cell_refinement 'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)' _computing_data_collection 'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)' _computing_data_reduction 'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)' _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 Arc-100' _diffrn_measured_fraction_theta_full 0.987 _diffrn_measured_fraction_theta_max 0.986 _diffrn_measurement_details ; List of Runs (angles in degrees, time in seconds): # Type Start End Width t~exp~ \w \q \k \f Frames -------------------------------------------------------------------------- 1 \w -127.00 -91.00 0.50 4.04 -- -103.00 -40.00-169.00 72 2 \w -69.00 -37.00 0.50 4.04 -- -103.00 61.00 120.00 64 3 \w -69.00 -32.00 0.50 4.04 -- -103.00 61.00 90.00 74 4 \w -67.00 -36.00 0.50 4.04 -- -103.00 61.00 -30.00 62 5 \w -67.00 -35.00 0.50 4.04 -- -103.00 61.00 -90.00 64 6 \w 92.00 161.00 0.50 4.04 -- 101.75 40.00 -15.00 138 7 \w 65.00 106.00 0.50 4.04 -- 101.75 -94.00 30.00 82 8 \w 33.00 67.00 0.50 4.04 -- 101.75 -61.00 -30.00 68 9 \w 29.00 54.00 0.50 4.04 -- 101.75 -61.00 30.00 50 10 \w 30.00 73.00 0.50 4.04 -- 101.75 -61.00-180.00 86 11 \w 74.00 99.00 0.50 4.04 -- 101.75 -94.00 -90.00 50 12 \w 37.00 69.00 0.50 4.04 -- 101.75 -77.00-180.00 64 13 \w 72.00 101.00 0.50 4.04 -- 101.75 -77.00-180.00 58 14 \w 38.00 64.00 0.50 4.04 -- 101.75 -61.00 90.00 52 15 \w 89.00 171.00 0.50 4.04 -- 101.75 15.00 -60.00 164 16 \w 39.00 73.00 0.50 4.04 -- 101.75 -61.00-120.00 68 17 \w 63.00 89.00 0.50 4.04 -- 101.75 -77.00 -60.00 52 18 \w 29.00 65.00 0.50 4.04 -- 101.75 -61.00 0.00 72 19 \w 30.00 56.00 0.50 4.04 -- 101.75 -94.00 30.00 52 20 \w -15.00 14.00 0.50 1.01 -- -46.26 40.00 -15.00 58 21 \w -113.00 -41.00 0.50 1.01 -- -46.26 -40.00-169.00 144 22 \w 35.00 114.00 0.50 1.01 -- 46.26 40.00 -15.00 158 23 \w 5.00 31.00 0.50 1.01 -- 46.26 -40.00-169.00 52 24 \w -22.00 17.00 0.50 1.01 -- -46.26 19.00 120.00 78 25 \w -23.00 28.00 0.50 1.01 -- -46.26 19.00 -30.00 102 26 \w -26.00 0.00 0.50 1.01 -- 46.26 -19.00 30.00 52 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_details 'Rigaku Oxford Difffraction, UG2 \k goniometer' _diffrn_measurement_device_type ; Rigaku 007HF diffractometer equipped with Arc)Sec VHF Varimax confocal mirrors and a UG2 goniometer and HyPix Arc-100 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 0.0012364000 _diffrn_orient_matrix_UB_12 -0.0023104000 _diffrn_orient_matrix_UB_13 0.0523334000 _diffrn_orient_matrix_UB_21 -0.0393756000 _diffrn_orient_matrix_UB_22 -0.0512791000 _diffrn_orient_matrix_UB_23 -0.0075159000 _diffrn_orient_matrix_UB_31 0.0229140000 _diffrn_orient_matrix_UB_32 -0.0882182000 _diffrn_orient_matrix_UB_33 0.0029773000 _diffrn_radiation_collimation 0.3 _diffrn_radiation_monochromator 'Arc)Sec VHF Varimax focusing mirrors' _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0346 _diffrn_reflns_av_unetI/netI 0.0348 _diffrn_reflns_Laue_measured_fraction_full 0.987 _diffrn_reflns_Laue_measured_fraction_max 0.986 _diffrn_reflns_limit_h_max 41 _diffrn_reflns_limit_h_min -40 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_l_max 34 _diffrn_reflns_limit_l_min -35 _diffrn_reflns_number 44524 _diffrn_reflns_point_group_measured_fraction_full 0.987 _diffrn_reflns_point_group_measured_fraction_max 0.986 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 68.250 _diffrn_reflns_theta_min 2.616 _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 20.612 _exptl_absorpt_correction_T_max 0.410 _exptl_absorpt_correction_T_min 0.149 _exptl_absorpt_correction_type analytical _exptl_absorpt_process_details ; CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022) 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 1.423 _exptl_crystal_description block _exptl_crystal_F_000 6010 _exptl_crystal_size_max 0.21 _exptl_crystal_size_mid 0.11 _exptl_crystal_size_min 0.06 _refine_diff_density_max 1.492 _refine_diff_density_min -0.917 _refine_diff_density_rms 0.205 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.051 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 733 _refine_ls_number_reflns 13605 _refine_ls_number_restraints 251 _refine_ls_restrained_S_all 1.055 _refine_ls_R_factor_all 0.0917 _refine_ls_R_factor_gt 0.0746 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.1664P)^2^+23.4188P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2339 _refine_ls_wR_factor_ref 0.2527 _reflns_Friedel_coverage 0.000 _reflns_number_gt 9808 _reflns_number_total 13605 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file lt5068.cif _cod_data_source_block 4_5_48c _cod_original_formula_sum 'C38.40 H28.81 I6 N12 Zn3' _cod_database_code 1571830 _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 0.371 _shelx_estimated_absorpt_t_min 0.098 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups 2. Restrained distances C801-C806 = C801-C802 = C806-C805 = C805-C804 = C804-C803 = C803-C802 1.54 with sigma of 0.02 C809-C808 = C809-C810 = C808-C807 = C807-C812 = C812-C811 = C811-C810 1.54 with sigma of 0.02 C801-C805 = C801-C803 = C806-C804 = C805-C803 = C804-C802 2.54 with sigma of 0.04 C809-C807 = C809-C811 = C808-C812 = C807-C811 = C812-C810 2.54 with sigma of 0.04 I302-Zn31 \\sim I402-Zn41 with sigma of 0.02 I301-Zn31 \\sim I401-Zn41 with sigma of 0.02 Zn31-N301 \\sim Zn41-N301 with sigma of 0.02 C801-C806 \\sim C806-C805 \\sim C805-C804 \\sim C804-C803 \\sim C803-C802 \\sim C802-C801 with sigma of 0.02 I302-I301 \\sim I402-I401 with sigma of 0.04 C801-C803 \\sim C805-C803 \\sim C806-C802 \\sim C806-C804 \\sim C804-C802 \\sim C801-C805 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 I406-Zn43 \\sim I306-Zn33 with sigma of 0.02 I405-Zn43 \\sim I305-Zn33 with sigma of 0.02 Zn43-N306 \\sim Zn33-N306 with sigma of 0.02 Zn43-N307 \\sim Zn33-N307 with sigma of 0.02 I406-I405 \\sim I306-I305 with sigma of 0.04 I406-N306 \\sim I306-N306 with sigma of 0.04 I406-N307 \\sim I306-N307 with sigma of 0.04 I405-N306 \\sim I305-N306 with sigma of 0.04 I405-N307 \\sim I305-N307 with sigma of 0.04 I303-Zn32 \\sim I403-Zn42 with sigma of 0.02 I304-Zn32 \\sim I404-Zn42 with sigma of 0.02 Zn32-N305 \\sim Zn42-N305 with sigma of 0.02 I303-I304 \\sim I403-I404 with sigma of 0.04 I303-N305 \\sim I403-N305 with sigma of 0.04 I304-N305 \\sim I404-N305 with sigma of 0.04 I503-Zn52 \\sim I504-Zn52 with sigma of 0.02 Zn32-N305 \\sim Zn52-N305 with sigma of 0.02 C809-C808 \\sim C808-C807 \\sim C807-C812 \\sim C812-C811 \\sim C811-C810 \\sim C810-C809 with sigma of 0.02 C809-C811 \\sim C807-C811 \\sim C808-C810 \\sim C808-C812 \\sim C812-C810 \\sim C809-C807 with sigma of 0.04 3. Uiso/Uaniso restraints and constraints C801 \\sim C806 \\sim C805 \\sim C804 \\sim C803 \\sim C802: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A C809 \\sim C808 \\sim C807 \\sim C812 \\sim C811 \\sim C810: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A 4. Rigid body (RIGU) restrains C801, C806, C805, C804, C803, C802 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C809, C808, C807, C812, C811, C810 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 5. Others 1*[Sof(I406)+Sof(I405)+Sof(Zn43)]+1*[Sof(I306)+Sof(Zn33)+Sof(I305)]+1* [Sof(I505)+Sof(I506)+Sof(Zn53)]=1 with esd of 0.00001 Sof(I406)=Sof(I405)=Sof(Zn43)=FVAR(1) Sof(I306)=Sof(Zn33)=Sof(I305)=FVAR(2) Sof(I505)=Sof(I506)=Sof(Zn53)=FVAR(3) Fixed Sof: I303(0.57364) I304(0.57364) I302(0.53776) Zn32(0.57364) I301(0.53776) Zn31(0.53776) I402(0.40707) Zn41(0.40707) I401(0.40707) I502(0.05514) I501(0.05514) Zn51(0.05514) Zn42(0.37043) I403(0.37043) I404(0.37043) I503(0.05595) I504(0.05595) Zn52(0.05595) C809(0.17074) H80A(0.17074) H80B(0.17074) C808(0.17074) H80C(0.17074) H80D(0.17074) C807(0.17074) H80E(0.17074) H80F(0.17074) C812(0.17074) H81A(0.17074) H81B(0.17074) C811(0.17074) H81C(0.17074) H81D(0.17074) C810(0.17074) H81E(0.17074) H81F(0.17074) C801(0.22982) H80G(0.22982) H80H(0.22982) C806(0.22982) H80I(0.22982) H80J(0.22982) C805(0.22982) H80K(0.22982) H80L(0.22982) C804(0.22982) H80M(0.22982) H80N(0.22982) C803(0.22982) H80P(0.22982) H80O(0.22982) C802(0.22982) H80Q(0.22982) H80R(0.22982) Fixed Uiso: I502(0.08) I501(0.08) Zn51(0.08) I505(0.08) I506(0.08) Zn53(0.08) I503(0.08) I504(0.08) Zn52(0.08) 6.a Secondary CH2 refined with riding coordinates: C809(H80A,H80B), C808(H80C,H80D), C807(H80E,H80F), C812(H81A,H81B), C811(H81C, H81D), C810(H81E,H81F), C801(H80G,H80H), C806(H80I,H80J), C805(H80K,H80L), C804(H80M,H80N), C803(H80P,H80O), C802(H80Q,H80R) 6.b Aromatic/amide H refined with riding coordinates: C335(H335), C336(H336), C333(H333), C311(H311), C310(H310), C331(H331), C332(H332), C304(H304), C330(H330), C315(H315), C302(H302), C305(H305), C301(H301), C328(H328), C320(H320), C322(H322), C313(H313), C314(H314), C319(H319), C323(H323), C312(H312), C318(H318), C317(H317), C329(H329) ; _shelx_res_file ; TITL 2023ncs7024a_rc1_a.res in C2/c 2023ncs7024a_rc1.res created by SHELXL-2016/6 at 10:20:26 on 01-Feb-2024 REM Old TITL 2023NCS7024a_RC1 in C2/c REM SHELXT solution in C2/c REM R1 0.422, Rweak 0.083, Alpha 0.077, Orientation as input REM Formula found by SHELXT: C37 N10 Zn7 I502 CELL 1.54184 34.3373 15.0894 29.5872 90 100.291 90 ZERR 8 0.0011 0.0003 0.0011 0 0.003 0 LATT 7 SYMM -X,+Y,0.5-Z SFAC C H I N Zn UNIT 307.23 230.45 48 96 24 DFIX 1.54 C801 C806 C801 C802 C806 C805 C805 C804 C804 C803 C803 C802 SADI I302 Zn31 I402 Zn41 DANG 2.54 C801 C805 C801 C803 C806 C804 C805 C803 C804 C802 SADI I301 Zn31 I401 Zn41 SADI Zn31 N301 Zn41 N301 SADI C801 C806 C806 C805 C805 C804 C804 C803 C803 C802 C802 C801 SADI 0.04 I302 I301 I402 I401 SADI 0.04 C801 C803 C805 C803 C806 C802 C806 C804 C804 C802 C801 C805 SIMU C801 C806 C805 C804 C803 C802 SADI 0.04 I302 N301 I402 N301 SADI 0.04 I301 N301 I401 N301 RIGU C801 C806 C805 C804 C803 C802 SADI I406 Zn43 I306 Zn33 SADI I405 Zn43 I305 Zn33 SADI Zn43 N306 Zn33 N306 SADI Zn43 N307 Zn33 N307 SADI 0.04 I406 I405 I306 I305 SADI 0.04 I406 N306 I306 N306 SADI 0.04 I406 N307 I306 N307 SADI 0.04 I405 N306 I305 N306 SADI 0.04 I405 N307 I305 N307 SADI I303 Zn32 I403 Zn42 SADI I304 Zn32 I404 Zn42 SADI Zn32 N305 Zn42 N305 SADI 0.04 I303 I304 I403 I404 SADI 0.04 I303 N305 I403 N305 SADI 0.04 I304 N305 I404 N305 SADI I503 Zn52 I504 Zn52 SADI Zn32 N305 Zn52 N305 DFIX 1.54 C809 C808 C809 C810 C808 C807 C807 C812 C812 C811 C811 C810 DANG 2.54 C809 C807 C809 C811 C808 C812 C807 C811 C812 C810 SADI C809 C808 C808 C807 C807 C812 C812 C811 C811 C810 C810 C809 SADI 0.04 C809 C811 C807 C811 C808 C810 C808 C812 C812 C810 C809 C807 SIMU C809 C808 C807 C812 C811 C810 RIGU C809 C808 C807 C812 C811 C810 SUMP 1 0.00001 1 2 1 3 1 4 L.S. 10 PLAN 62 SIZE 0.06 0.11 0.21 TEMP -173(2) CONF BOND $H LIST 6 MORE -1 fmap 2 acta OMIT -5 1 2 OMIT -1 1 5 OMIT 1 3 0 OMIT 5 1 4 REM REM REM WGHT 0.166400 23.418798 FVAR 0.07297 0.47548 0.48328 0.04123 PART 1 I303 3 0.615021 -0.238226 0.053286 10.57364 0.08732 0.04416 = 0.09064 -0.00281 0.00840 0.00212 I304 3 0.525218 -0.155025 0.139844 10.57364 0.08449 0.08563 = 0.06729 -0.00383 0.00719 -0.02021 I302 3 0.877110 -0.236508 0.433343 10.53776 0.18155 0.06426 = 0.32714 0.02122 -0.18311 -0.00687 I406 3 0.624969 0.655800 0.191645 21.00000 0.15342 0.05681 = 0.09982 0.00812 -0.00378 0.00958 ZN32 5 0.579726 -0.125828 0.094382 10.57364 0.06842 0.03973 = 0.06375 0.00154 -0.00500 0.00004 I405 3 0.730144 0.731771 0.294768 21.00000 0.11900 0.05582 = 0.18756 -0.03772 0.02979 -0.01889 I301 3 0.838659 -0.042123 0.537205 10.53776 0.10017 0.23085 = 0.16667 0.11811 -0.01965 -0.02092 ZN31 5 0.863296 -0.084442 0.463015 10.53776 0.08307 0.08645 = 0.16759 0.04986 -0.05640 -0.03014 ZN43 5 0.669706 0.637274 0.268886 21.00000 0.10325 0.03906 = 0.10386 -0.00716 0.00064 0.00294 PART 0 N312 4 0.560422 1.024243 0.549175 11.00000 0.07517 0.05820 = 0.07302 -0.00361 -0.00702 -0.00565 N308 4 0.566112 0.777317 0.439953 11.00000 0.08815 0.05814 = 0.08109 -0.00546 -0.02058 0.00344 N305 4 0.619969 -0.050671 0.140831 11.00000 0.07863 0.05003 = 0.09833 0.00493 -0.02944 0.00539 N302 4 0.732309 0.189404 0.316618 11.00000 0.07279 0.04392 = 0.10437 0.00339 -0.01809 -0.01044 N303 4 0.718897 0.052800 0.277167 11.00000 0.06727 0.04087 = 0.11050 0.00591 -0.03223 -0.00448 N309 4 0.533251 0.643569 0.418077 11.00000 0.09351 0.05839 = 0.08711 -0.00686 -0.03270 0.00835 N304 4 0.681875 0.180319 0.251045 11.00000 0.07692 0.03785 = 0.11022 0.00967 -0.02385 -0.00132 N310 4 0.513911 0.732998 0.476753 11.00000 0.08079 0.05635 = 0.08275 -0.00167 -0.02932 -0.00206 N311 4 0.415347 0.486207 0.458256 11.00000 0.08931 0.07061 = 0.15803 0.01498 -0.05521 -0.01314 C335 1 0.523915 0.891425 0.528884 11.00000 0.06881 0.05718 = 0.07856 0.00276 -0.01967 -0.00694 AFIX 43 H335 2 0.503379 0.852260 0.533690 11.00000 -1.20000 AFIX 0 C326 1 0.542599 0.788871 0.469296 11.00000 0.07893 0.05384 = 0.07361 0.00030 -0.02089 -0.00400 C334 1 0.546960 0.871853 0.496821 11.00000 0.07012 0.05845 = 0.07843 0.00109 -0.01836 0.00052 C327 1 0.477997 0.599207 0.453611 11.00000 0.07680 0.04999 = 0.10399 0.00181 -0.03555 0.00070 N301 4 0.825553 -0.029135 0.407892 11.00000 0.10122 0.06250 = 0.18014 0.03564 -0.07395 -0.02925 C308 1 0.704800 0.224695 0.284299 11.00000 0.07802 0.03967 = 0.10709 0.00278 -0.01295 -0.00482 C336 1 0.530858 0.968625 0.554112 11.00000 0.06875 0.06260 = 0.07570 0.00001 -0.01020 -0.00040 AFIX 43 H336 2 0.514275 0.982856 0.575569 11.00000 -1.20000 AFIX 0 N306 4 0.686337 0.502619 0.278830 11.00000 0.13971 0.04772 = 0.16728 0.00535 0.01561 0.00889 C325 1 0.510575 0.661004 0.449540 11.00000 0.08759 0.05154 = 0.08504 -0.00095 -0.03656 -0.00108 C309 1 0.667276 0.043084 0.210211 11.00000 0.06768 0.04052 = 0.09920 0.00078 -0.02445 -0.00327 C307 1 0.690914 0.093889 0.248269 11.00000 0.06679 0.04279 = 0.10782 0.00510 -0.02064 -0.00797 C333 1 0.576097 0.932979 0.489725 11.00000 0.09472 0.06925 = 0.09950 -0.01144 0.01183 -0.02873 AFIX 43 H333 2 0.592038 0.923753 0.467002 11.00000 -1.20000 AFIX 0 C311 1 0.649513 -0.090491 0.168988 11.00000 0.09358 0.05007 = 0.10446 -0.00404 -0.03155 0.00559 AFIX 43 H311 2 0.654091 -0.151882 0.165104 11.00000 -1.20000 AFIX 0 C324 1 0.561293 0.703137 0.415066 11.00000 0.08857 0.06163 = 0.08605 -0.00243 -0.02483 0.00303 C316 1 0.699458 0.322132 0.284655 11.00000 0.09454 0.04164 = 0.11115 0.00473 0.00768 -0.00058 C310 1 0.673443 -0.045023 0.203404 11.00000 0.08531 0.05345 = 0.10978 0.00084 -0.03591 0.00761 AFIX 43 H310 2 0.694452 -0.075019 0.222640 11.00000 -1.20000 AFIX 0 C306 1 0.738209 0.102284 0.311458 11.00000 0.07048 0.03942 = 0.10502 0.00409 -0.01630 -0.00578 C331 1 0.462424 0.594460 0.491228 11.00000 0.08411 0.06215 = 0.11760 0.00552 -0.02606 -0.01737 AFIX 43 H331 2 0.472660 0.630918 0.516773 11.00000 -1.20000 AFIX 0 N307 4 0.638065 0.656718 0.321676 11.00000 0.16696 0.06011 = 0.12757 -0.00420 0.04001 0.02337 C321 1 0.587512 0.686972 0.382474 11.00000 0.11509 0.06724 = 0.08828 0.00536 0.00120 0.01434 C303 1 0.768206 0.057266 0.345017 11.00000 0.07941 0.05171 = 0.12109 0.01136 -0.04266 -0.01303 C332 1 0.580442 1.008045 0.517787 11.00000 0.08906 0.06662 = 0.11476 -0.01723 0.01167 -0.02297 AFIX 43 H332 2 0.599836 1.050317 0.513104 11.00000 -1.20000 AFIX 0 C304 1 0.792335 0.102968 0.380084 11.00000 0.11004 0.04849 = 0.11806 0.01639 -0.04681 -0.01937 AFIX 43 H304 2 0.789332 0.164967 0.383869 11.00000 -1.20000 AFIX 0 C330 1 0.431174 0.536797 0.494122 11.00000 0.09233 0.06342 = 0.14990 0.01269 -0.04301 -0.01247 AFIX 43 H330 2 0.420981 0.533348 0.521882 11.00000 -1.20000 AFIX 0 C315 1 0.719470 0.376459 0.316243 11.00000 0.10381 0.04921 = 0.16384 -0.00500 -0.01805 -0.00728 AFIX 43 H315 2 0.738061 0.352538 0.340869 11.00000 -1.20000 AFIX 0 C302 1 0.774176 -0.032962 0.342601 11.00000 0.10152 0.04076 = 0.18478 0.00016 -0.07721 -0.00638 AFIX 43 H302 2 0.757791 -0.066840 0.319649 11.00000 -1.20000 AFIX 0 C305 1 0.820833 0.055694 0.409310 11.00000 0.11513 0.06270 = 0.15423 0.02638 -0.07405 -0.03492 AFIX 43 H305 2 0.838199 0.087927 0.432081 11.00000 -1.20000 AFIX 0 C301 1 0.803399 -0.074293 0.372846 11.00000 0.10937 0.05288 = 0.19432 0.02035 -0.08037 -0.00876 AFIX 43 H301 2 0.808219 -0.135645 0.369195 11.00000 -1.20000 AFIX 0 C328 1 0.461664 0.549957 0.414653 11.00000 0.12428 0.11259 = 0.13531 -0.02862 -0.03227 -0.03925 AFIX 43 H328 2 0.470757 0.555693 0.386297 11.00000 -1.20000 AFIX 0 C320 1 0.579925 0.622350 0.348607 11.00000 0.13999 0.08342 = 0.10812 -0.02392 0.00397 0.00529 AFIX 43 H320 2 0.556433 0.587931 0.345536 11.00000 -1.20000 AFIX 0 C322 1 0.620976 0.737292 0.384598 11.00000 0.16029 0.08367 = 0.15353 -0.03282 0.04796 -0.04138 AFIX 43 H322 2 0.626504 0.784572 0.405984 11.00000 -1.20000 AFIX 0 C313 1 0.639584 0.084021 0.177691 11.00000 0.12597 0.03791 = 0.16441 -0.00548 -0.07389 0.00952 AFIX 43 H313 2 0.636580 0.146593 0.177972 11.00000 -1.20000 AFIX 0 C314 1 0.713364 0.467915 0.313458 11.00000 0.12334 0.06080 = 0.20230 -0.03648 0.01788 -0.02428 AFIX 43 H314 2 0.728120 0.505907 0.335795 11.00000 -1.20000 AFIX 0 C319 1 0.605783 0.608454 0.320173 11.00000 0.17008 0.08766 = 0.13142 -0.02348 0.03739 -0.00875 AFIX 43 H319 2 0.600635 0.562150 0.298159 11.00000 -1.20000 AFIX 0 C323 1 0.646676 0.717342 0.354597 11.00000 0.16845 0.07590 = 0.16841 -0.00897 0.06419 -0.01807 AFIX 43 H323 2 0.671171 0.748022 0.357729 11.00000 -1.20000 AFIX 0 C312 1 0.616931 0.035292 0.145700 11.00000 0.14968 0.04914 = 0.17489 0.00523 -0.10735 0.00439 AFIX 43 H312 2 0.597026 0.065211 0.124794 11.00000 -1.20000 AFIX 0 C318 1 0.664656 0.449639 0.249615 11.00000 0.21855 0.05384 = 0.15004 -0.01445 -0.03471 0.03224 AFIX 43 H318 2 0.643905 0.473506 0.227387 11.00000 -1.20000 AFIX 0 C317 1 0.671545 0.359557 0.250677 11.00000 0.19977 0.05313 = 0.12902 0.00067 -0.04480 0.02390 AFIX 43 H317 2 0.656867 0.322752 0.227691 11.00000 -1.20000 AFIX 0 PART 2 I402 3 0.883551 -0.240799 0.416309 10.40707 0.13621 0.04569 = 0.34315 0.02297 -0.11089 -0.00069 ZN41 5 0.868998 -0.096870 0.451938 10.40707 0.12418 0.05739 = 0.23536 0.04115 -0.12235 -0.02275 I401 3 0.845483 -0.081721 0.527655 10.40707 0.12927 0.15951 = 0.23513 0.10213 -0.08490 -0.04509 I306 3 0.648181 0.675588 0.203963 31.00000 0.49622 0.10887 = 0.17667 0.07674 0.16407 0.15652 ZN33 5 0.685383 0.640743 0.284958 31.00000 0.28887 0.03853 = 0.16474 0.00361 0.11276 0.01968 I305 3 0.748168 0.716250 0.320146 31.00000 0.27520 0.07231 = 0.38249 -0.08768 0.21880 -0.07007 PART 3 I502 3 0.902887 -0.231107 0.393695 10.05514 10.08000 I501 3 0.848805 -0.126634 0.511635 10.05514 10.08000 ZN51 5 0.874903 -0.111876 0.435844 10.05514 10.08000 I505 3 0.762099 0.694522 0.352269 41.00000 10.08000 I506 3 0.677418 0.705312 0.224516 41.00000 10.08000 ZN53 5 0.701423 0.643985 0.306546 41.00000 10.08000 PART 0 C329 1 0.431381 0.492309 0.420121 11.00000 0.12264 0.10645 = 0.15389 -0.03715 -0.03666 -0.04462 AFIX 43 H329 2 0.421252 0.454437 0.395127 11.00000 -1.20000 AFIX 0 PART 2 ZN42 5 0.576594 -0.123169 0.100332 10.37043 0.09998 0.05864 = 0.12950 0.00916 -0.06429 -0.01464 I403 3 0.616002 -0.234419 0.062697 10.37043 0.15025 0.05263 = 0.18953 -0.02125 -0.07669 0.01863 I404 3 0.521177 -0.152192 0.140683 10.37043 0.15519 0.14177 = 0.14390 0.01406 -0.04843 -0.07928 PART 3 I503 3 0.628881 -0.219875 0.058003 10.05595 10.08000 I504 3 0.522687 -0.172150 0.148613 10.05595 10.08000 ZN52 5 0.576867 -0.118852 0.096359 10.05595 10.08000 PART 0 C809 1 0.562502 0.331404 0.232488 10.17074 0.10846 0.09791 = 0.14672 0.03054 0.02122 -0.00099 AFIX 23 H80A 2 0.536990 0.349160 0.240944 10.17074 -1.20000 H80B 2 0.584217 0.356893 0.255314 10.17074 -1.20000 AFIX 0 C808 1 0.565904 0.229371 0.232264 10.17074 0.09960 0.09358 = 0.15433 0.03976 0.02510 -0.00007 AFIX 23 H80C 2 0.591339 0.211962 0.223494 10.17074 -1.20000 H80D 2 0.565432 0.206046 0.263436 10.17074 -1.20000 AFIX 0 C807 1 0.531309 0.189622 0.197954 10.17074 0.11489 0.08664 = 0.16003 0.04384 0.01749 -0.00380 AFIX 23 H80E 2 0.533398 0.124180 0.198302 10.17074 -1.20000 H80F 2 0.505908 0.205968 0.207137 10.17074 -1.20000 AFIX 0 C812 1 0.532071 0.224278 0.149269 10.17074 0.08747 0.08106 = 0.15176 0.03087 0.01890 0.01313 AFIX 23 H81A 2 0.556292 0.202945 0.138917 10.17074 -1.20000 H81B 2 0.508863 0.201132 0.127785 10.17074 -1.20000 AFIX 0 C811 1 0.531304 0.326105 0.148674 10.17074 0.07111 0.08119 = 0.14419 0.04106 0.02876 0.01119 AFIX 23 H81C 2 0.505564 0.346947 0.155287 10.17074 -1.20000 H81D 2 0.533760 0.347298 0.117641 10.17074 -1.20000 AFIX 0 C810 1 0.565002 0.365916 0.184230 10.17074 0.09212 0.07361 = 0.14257 0.02912 0.01518 0.02582 AFIX 23 H81E 2 0.590864 0.349411 0.176301 10.17074 -1.20000 H81F 2 0.562956 0.431364 0.183732 10.17074 -1.20000 AFIX 0 C801 1 0.633055 -0.065197 0.307459 10.22982 0.12597 0.07419 = 0.09864 0.03128 0.05401 -0.01185 AFIX 23 H80G 2 0.657301 -0.056352 0.294245 10.22982 -1.20000 H80H 2 0.638784 -0.111361 0.331505 10.22982 -1.20000 AFIX 0 C806 1 0.599883 -0.097681 0.269786 10.22982 0.13964 0.08423 = 0.11470 -0.00075 0.05312 -0.01194 AFIX 23 H80I 2 0.606252 -0.158361 0.260664 10.22982 -1.20000 H80J 2 0.598586 -0.058923 0.242560 10.22982 -1.20000 AFIX 0 C805 1 0.559350 -0.098702 0.284318 10.22982 0.13397 0.11160 = 0.14696 -0.01319 0.05269 -0.02762 AFIX 23 H80K 2 0.558787 -0.145257 0.307769 10.22982 -1.20000 H80L 2 0.538604 -0.112491 0.257456 10.22982 -1.20000 AFIX 0 C804 1 0.551019 -0.007936 0.304113 10.22982 0.11423 0.09512 = 0.18254 0.01092 0.07611 -0.01885 AFIX 23 H80M 2 0.524497 -0.007832 0.312842 10.22982 -1.20000 H80N 2 0.551663 0.038960 0.280857 10.22982 -1.20000 AFIX 0 C803 1 0.583155 0.009660 0.346728 10.22982 0.14351 0.12814 = 0.17652 -0.03753 0.08456 -0.04358 AFIX 23 H80P 2 0.584845 -0.040816 0.368367 10.22982 -1.20000 H80O 2 0.576771 0.063882 0.362776 10.22982 -1.20000 AFIX 0 C802 1 0.622902 0.021367 0.329524 10.22982 0.12863 0.11598 = 0.16976 -0.04107 0.06702 -0.04315 AFIX 23 H80Q 2 0.620614 0.070058 0.306776 10.22982 -1.20000 H80R 2 0.644149 0.036719 0.355601 10.22982 -1.20000 AFIX 0 HKLF 4 REM 2023ncs7024a_rc1_a.res in C2/c REM R1 = 0.0746 for 9808 Fo > 4sig(Fo) and 0.0917 for all 13605 data REM 733 parameters refined using 251 restraints END WGHT 0.1664 23.3076 REM Highest difference peak 1.492, deepest hole -0.917, 1-sigma level 0.205 Q1 1 0.5170 0.5419 0.2303 11.00000 0.05 1.49 Q2 1 0.4857 0.6506 0.2655 11.00000 0.05 1.23 Q3 1 0.4899 0.6702 0.2572 11.00000 0.05 1.22 Q4 1 0.6933 0.9650 0.5482 11.00000 0.05 1.20 Q5 1 0.5000 0.5974 0.2500 10.50000 0.05 1.07 Q6 1 0.7352 0.3040 0.4641 11.00000 0.05 0.98 Q7 1 0.5828 0.2090 0.4114 11.00000 0.05 0.90 Q8 1 0.6887 0.9756 0.4897 11.00000 0.05 0.89 Q9 1 0.6147 0.3580 0.3635 11.00000 0.05 0.88 Q10 1 0.7321 0.2290 0.4610 11.00000 0.05 0.88 Q11 1 0.7185 0.8530 0.5088 11.00000 0.05 0.88 Q12 1 0.5965 0.3741 0.3568 11.00000 0.05 0.87 Q13 1 0.6347 -0.0374 0.3414 11.00000 0.05 0.86 Q14 1 0.6986 0.8735 0.4870 11.00000 0.05 0.83 Q15 1 0.4946 0.3021 0.1191 11.00000 0.05 0.83 Q16 1 0.5523 0.3892 0.2383 11.00000 0.05 0.82 Q17 1 0.7674 0.1817 0.4853 11.00000 0.05 0.82 Q18 1 0.6103 0.2438 0.4113 11.00000 0.05 0.81 Q19 1 0.6353 0.2641 0.3703 11.00000 0.05 0.77 Q20 1 0.5526 -0.0332 0.2769 11.00000 0.05 0.76 Q21 1 0.4385 0.3556 0.1184 11.00000 0.05 0.75 Q22 1 0.6089 -0.0256 0.3535 11.00000 0.05 0.72 Q23 1 0.8288 -0.0179 0.5679 11.00000 0.05 0.71 Q24 1 0.5209 0.3838 0.1838 11.00000 0.05 0.67 Q25 1 0.5813 -0.0798 0.2918 11.00000 0.05 0.65 Q26 1 0.7023 0.8945 0.4396 11.00000 0.05 0.64 Q27 1 0.6021 -0.0980 0.2912 11.00000 0.05 0.60 Q28 1 0.6173 -0.0672 0.3126 11.00000 0.05 0.60 Q29 1 0.5493 0.4880 0.2101 11.00000 0.05 0.60 Q30 1 0.5654 0.0255 0.3275 11.00000 0.05 0.56 Q31 1 0.9162 -0.2261 0.3763 11.00000 0.05 0.56 Q32 1 0.8661 -0.2020 0.4612 11.00000 0.05 0.56 Q33 1 0.5835 -0.0362 0.3493 11.00000 0.05 0.55 Q34 1 0.6533 0.0264 0.3603 11.00000 0.05 0.55 Q35 1 0.5056 -0.1746 0.1684 11.00000 0.05 0.54 Q36 1 0.5516 0.3266 0.2017 11.00000 0.05 0.54 Q37 1 0.5588 0.3036 0.2299 11.00000 0.05 0.52 Q38 1 0.5529 0.2892 0.2007 11.00000 0.05 0.52 Q39 1 0.5617 0.1437 0.4083 11.00000 0.05 0.50 Q40 1 0.7102 -0.2397 -0.0030 11.00000 0.05 0.49 Q41 1 0.6064 0.6586 0.2151 11.00000 0.05 0.48 Q42 1 0.5000 0.1343 0.2500 10.50000 0.05 0.47 Q43 1 0.5602 0.0883 0.4130 11.00000 0.05 0.47 Q44 1 0.5082 0.1243 0.2245 11.00000 0.05 0.46 Q45 1 0.4978 0.1880 0.1412 11.00000 0.05 0.46 Q46 1 0.5436 0.1429 0.2602 11.00000 0.05 0.46 Q47 1 0.5986 0.0624 0.3108 11.00000 0.05 0.46 Q48 1 0.6315 0.0298 0.3197 11.00000 0.05 0.45 Q49 1 0.8855 -0.2676 0.3888 11.00000 0.05 0.44 Q50 1 0.6030 0.0444 0.3852 11.00000 0.05 0.44 Q51 1 0.7776 0.6864 0.3372 11.00000 0.05 0.43 Q52 1 0.5931 -0.2214 0.0808 11.00000 0.05 0.43 Q53 1 0.4904 -0.1190 0.1416 11.00000 0.05 0.42 Q54 1 0.5796 0.0748 0.2890 11.00000 0.05 0.41 Q55 1 0.4635 0.1584 0.1175 11.00000 0.05 0.41 Q56 1 0.5354 0.1338 0.2850 11.00000 0.05 0.40 Q57 1 0.5746 0.0641 0.3901 11.00000 0.05 0.40 Q58 1 0.6830 -0.0417 0.3688 11.00000 0.05 0.40 Q59 1 0.6498 -0.2077 0.0517 11.00000 0.05 0.39 Q60 1 0.5370 0.1643 0.2193 11.00000 0.05 0.38 Q61 1 0.8432 -0.0804 0.4931 11.00000 0.05 0.38 Q62 1 0.4659 0.5200 0.4343 11.00000 0.05 0.38 ; _shelx_res_checksum 96246 _shelx_hkl_file ; 0 0 -2 66.59 2.58 0 0 2 67.28 2.56 0 0 -3 0.35 0.77 0 0 3 0.54 0.75 0 0 4 603.75 22.06 0 0 -4 594.47 22.08 0 0 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0.81 -38 -4 9 0.35 0.85 38 -4 -9 1.57 1.09 38 -4 -9 1.29 1.04 38 -4 -8 -0.01 0.80 -38 -4 8 -0.59 0.86 38 -4 -8 0.81 1.10 38 -4 -8 0.43 1.04 38 -4 -7 -0.26 0.80 -38 -4 7 0.57 0.86 38 -4 -7 1.82 1.06 38 -4 -6 1.97 0.82 -38 -4 6 1.51 0.88 38 -4 -6 1.00 1.07 38 -4 -5 2.56 0.81 -38 -4 5 -0.30 0.87 38 -4 -5 -0.63 1.10 -38 -4 4 0.09 0.88 38 -4 -4 1.04 1.09 38 4 -4 0.47 1.03 38 -4 -3 2.87 0.81 -38 -4 3 0.24 0.87 38 -4 -3 0.84 1.08 38 4 -3 1.05 1.03 38 -4 -2 0.61 0.80 -38 -4 2 0.53 0.87 38 4 -2 0.78 1.01 -38 -4 1 1.04 0.86 38 4 -1 0.91 1.00 38 4 0 3.10 1.00 -38 -4 0 7.41 0.91 -38 -4 -1 0.36 0.83 -38 -4 -2 5.79 0.86 -38 -4 -3 1.03 0.80 38 -4 3 -0.12 0.98 38 -4 4 0.68 0.94 -38 -4 -4 1.81 0.77 38 -4 5 2.49 0.93 -38 -4 -5 2.39 0.76 38 -6 -13 -0.43 0.74 -38 -6 13 -0.51 0.78 38 -6 -13 1.33 0.93 38 -6 -12 -0.72 0.75 -38 -6 12 -1.49 0.80 38 -6 -12 -1.30 0.96 38 -6 -11 2.06 0.76 -38 -6 11 0.58 0.80 38 -6 -11 -0.17 0.96 38 6 -10 2.54 0.67 38 -6 -10 2.85 0.75 38 -6 -10 0.15 0.96 -38 -6 10 1.60 0.81 38 -6 -9 -0.20 0.73 38 -6 -9 -0.97 0.97 -38 -6 9 0.68 0.81 38 -6 -8 -0.40 0.73 38 -6 -8 -0.68 0.95 38 -6 -8 0.62 0.88 -38 -6 8 0.18 0.82 -38 -6 7 -0.24 0.83 38 -6 -7 -0.36 0.89 -38 -6 6 1.11 0.84 38 -6 -6 -0.72 0.92 -38 -6 5 -0.81 0.84 38 -6 -5 0.01 0.93 -38 -6 4 2.14 0.86 38 -6 -4 0.71 0.93 -38 -6 3 2.01 0.84 38 -6 -3 0.97 0.94 38 -6 -2 0.89 0.92 -38 -6 2 0.29 0.83 38 -6 -1 0.74 0.90 -38 -6 1 1.85 0.82 -38 -6 0 2.20 0.82 38 -6 0 0.75 0.91 -38 -6 -1 0.62 0.79 38 -6 1 -0.28 0.89 39 1 -17 1.18 0.70 39 -1 -17 0.53 0.72 39 1 -16 0.24 0.71 39 -1 -16 -0.67 0.74 -39 -1 16 -0.08 0.67 39 1 -15 2.94 0.76 39 -1 -15 2.48 0.77 -39 -1 15 1.39 0.71 39 1 -14 0.61 0.77 39 -1 -14 -0.22 0.78 -39 -1 14 0.68 0.72 39 1 -13 0.61 0.77 39 -1 -13 -0.35 0.77 -39 -1 13 0.25 0.72 39 1 -12 1.92 0.78 39 -1 -12 -0.17 0.77 -39 -1 12 1.33 0.71 39 1 -11 1.41 0.78 39 -1 -11 -0.80 0.79 -39 -1 11 -0.02 0.71 39 1 -10 0.65 0.79 39 -1 -10 0.55 0.80 -39 -1 10 -0.42 0.71 39 1 -9 0.42 0.79 -39 -1 9 -0.58 0.71 -39 -1 8 0.01 0.70 -39 -1 7 -0.04 0.70 -39 -1 6 -0.57 0.71 39 -1 -6 0.44 1.06 39 1 -5 0.67 1.05 -39 -1 5 1.29 0.72 39 -1 -5 0.63 1.07 -39 -1 4 0.64 0.70 39 -1 -4 1.04 1.06 39 1 -4 -0.38 1.06 -39 -1 3 0.28 0.69 39 -1 -3 1.17 1.06 39 1 -3 -0.12 1.04 -39 -1 2 -0.14 0.69 39 -1 -2 1.30 1.05 39 1 -2 -0.42 1.03 -39 -1 1 -0.13 0.66 39 -1 -1 0.66 1.04 39 1 -1 -0.27 1.00 -39 -1 0 0.55 0.65 39 -1 0 0.16 1.01 39 1 0 -0.01 0.99 39 -1 1 0.15 0.98 39 1 1 0.30 0.95 39 -1 2 0.34 0.93 39 1 2 0.95 0.92 39 1 3 -0.05 0.87 39 -1 3 0.76 0.92 39 1 4 1.50 0.82 39 -1 4 2.38 0.86 39 1 5 2.07 0.78 39 -1 5 3.23 0.85 39 -3 -16 0.09 0.71 -39 -3 16 0.22 0.72 39 -3 -16 0.42 0.86 39 3 -15 0.68 0.65 39 -3 -15 0.60 0.73 -39 -3 15 0.13 0.74 39 -3 -15 -0.64 0.92 39 3 -14 0.39 0.68 -39 -3 14 1.44 0.77 39 -3 -14 0.47 0.94 39 3 -13 0.40 0.70 -39 -3 13 1.08 0.77 39 -3 -13 0.40 0.96 39 3 -12 -0.12 0.73 -39 -3 12 -0.12 0.79 39 -3 -12 -1.23 0.98 39 3 -11 1.64 0.75 -39 -3 11 -0.03 0.78 39 -3 -11 0.77 1.00 39 3 -10 1.86 0.76 -39 -3 10 0.87 0.80 39 -3 -10 0.94 1.01 39 -3 -9 0.96 0.76 -39 -3 9 0.05 0.78 39 -3 -9 -0.97 1.03 39 -3 -8 -0.02 0.78 -39 -3 8 -0.51 0.78 39 -3 -8 -0.26 1.03 39 -3 -7 0.83 0.77 -39 -3 7 0.80 0.78 39 -3 -7 -0.01 1.04 39 -3 -6 1.85 0.78 -39 -3 6 0.56 0.78 39 -3 -5 1.78 0.78 -39 -3 5 0.42 0.78 39 3 -5 0.19 1.01 -39 -3 4 1.12 0.78 39 3 -4 0.36 1.00 39 -3 -3 3.83 0.78 -39 -3 3 1.92 0.78 39 3 -3 0.66 1.01 39 -3 -2 0.04 0.76 39 3 -2 -0.80 0.99 -39 -3 2 0.94 0.76 -39 -3 1 2.61 0.77 39 -3 -1 1.60 1.06 39 3 -1 1.70 0.98 -39 -3 0 1.95 0.75 39 -3 0 2.57 1.03 39 3 0 0.65 0.94 -39 -3 -1 0.15 0.71 39 -3 1 -0.06 0.99 39 3 1 0.52 0.87 -39 -3 -2 0.85 0.69 39 -3 2 1.25 0.95 39 -3 3 0.33 0.90 -39 -3 -3 -0.18 0.68 -39 -3 -4 1.82 0.65 39 -3 4 1.38 0.86 39 -5 -12 -1.19 0.72 -39 -5 12 1.10 0.77 39 -5 -12 -0.23 0.89 39 5 -11 -0.38 0.64 39 -5 -11 -0.49 0.71 -39 -5 11 0.83 0.77 39 -5 -11 0.56 0.85 39 5 -10 -0.48 0.67 39 -5 -10 1.93 0.72 39 -5 -10 -0.36 0.87 -39 -5 10 0.15 0.78 39 5 -9 0.50 0.67 39 -5 -9 1.49 0.71 -39 -5 9 0.08 0.79 39 -5 -9 0.36 0.88 39 -5 -8 1.57 0.71 -39 -5 8 0.60 0.81 39 -5 -8 -0.06 0.91 39 -5 -7 0.83 0.71 -39 -5 7 0.88 0.80 39 -5 -7 -1.00 0.92 39 5 -7 0.14 0.93 39 -5 -6 0.85 0.70 39 -5 -6 0.81 0.92 -39 -5 6 0.83 0.79 39 5 -6 0.32 0.92 -39 -5 5 1.44 0.80 39 -5 -5 1.21 0.93 -39 -5 4 0.57 0.79 39 -5 -4 -0.88 0.93 -39 -5 3 1.55 0.78 39 -5 -3 1.25 0.92 39 -5 -2 -0.73 0.91 -39 -5 2 0.09 0.77 -39 -5 1 -0.41 0.77 39 -5 -1 -0.31 0.89 -39 -5 0 -0.38 0.74 39 -5 0 -0.83 0.88 40 0 -15 0.80 0.70 40 0 -14 5.43 0.77 40 0 -13 -1.11 0.74 40 0 -12 0.67 0.73 40 0 -11 -0.07 0.73 40 0 -10 1.74 0.75 40 0 -9 0.66 0.74 40 0 -7 -1.25 0.99 40 0 -6 0.45 0.98 40 0 -5 0.69 0.99 40 0 -4 -0.42 0.99 40 0 -3 -0.08 0.99 40 0 -2 0.68 0.98 40 0 -1 0.97 0.94 40 0 0 0.22 0.91 40 0 1 -0.37 0.88 40 0 2 0.68 0.82 40 2 -14 0.17 0.66 40 -2 -14 0.55 0.70 -40 -2 14 0.83 0.67 40 2 -13 0.23 0.67 40 -2 -13 -0.96 0.71 -40 -2 13 -0.14 0.68 40 -2 -13 1.03 0.93 40 2 -12 0.18 0.70 40 -2 -12 0.88 0.96 -40 -2 12 -0.50 0.70 40 2 -11 1.26 0.71 -40 -2 11 -0.24 0.69 40 -2 -11 0.39 0.97 40 2 -10 -0.14 0.71 -40 -2 10 0.40 0.68 40 -2 -10 0.41 0.97 40 2 -9 0.39 0.72 -40 -2 9 -0.13 0.68 40 2 -8 -0.32 0.72 -40 -2 8 0.75 0.68 40 -2 -7 0.66 0.72 -40 -2 7 0.23 0.67 40 -2 -6 0.53 0.72 -40 -2 6 -0.12 0.66 40 2 -6 0.02 0.96 40 -2 -5 -0.02 0.72 -40 -2 5 0.09 0.65 40 2 -5 0.69 0.96 40 -2 -4 -0.53 0.72 40 -2 -4 1.22 0.98 40 2 -4 0.68 0.94 -40 -2 4 0.80 0.65 40 -2 -3 0.27 0.72 -40 -2 3 -0.15 0.63 40 -2 -3 0.96 0.99 40 2 -3 0.59 0.93 40 -2 -2 0.53 0.70 -40 -2 2 0.23 0.63 40 -2 -2 0.12 0.96 40 2 -2 0.73 0.92 40 -2 -1 -0.22 0.69 -40 -2 1 0.72 0.61 40 -2 -1 0.27 0.95 40 2 -1 0.81 0.89 40 -2 0 0.40 0.64 -40 -2 0 -0.24 0.59 40 -2 0 0.84 0.93 40 2 0 -0.12 0.86 40 -2 1 3.77 0.92 40 2 1 1.82 0.83 -40 -2 -1 1.97 0.59 40 4 -10 0.56 0.66 40 -4 -10 1.91 0.68 40 -4 -10 0.43 0.87 -40 -4 10 0.15 0.73 40 4 -9 0.55 0.66 40 -4 -9 0.49 0.69 -40 -4 9 0.80 0.74 40 -4 -9 0.95 0.89 40 4 -8 0.28 0.67 40 -4 -8 1.79 0.69 -40 -4 8 -0.08 0.74 40 -4 -8 0.90 0.90 40 4 -8 0.62 0.91 40 -4 -7 0.51 0.67 -40 -4 7 0.65 0.73 40 -4 -7 -0.14 0.90 40 4 -7 1.14 0.91 40 -4 -6 0.57 0.66 -40 -4 6 0.37 0.72 40 -4 -6 -0.70 0.90 40 4 -6 0.75 0.89 40 -4 -5 0.51 0.66 -40 -4 5 0.23 0.71 40 -4 -5 0.13 0.91 40 4 -5 -0.25 0.87 -40 -4 4 0.36 0.70 40 -4 -4 0.73 0.89 40 4 -4 0.27 0.85 40 -4 -3 -0.45 0.89 -40 -4 3 1.01 0.69 -40 -4 2 2.74 0.70 41 1 -10 1.30 0.66 41 1 -9 -0.35 0.66 41 1 -9 -0.37 0.91 41 1 -8 0.11 0.67 41 -1 -8 -1.20 0.92 41 1 -8 0.01 0.90 41 1 -7 0.36 0.67 41 -1 -7 -1.05 0.91 41 1 -7 -0.14 0.89 41 -1 -6 1.19 0.90 41 1 -6 1.19 0.90 41 -1 -5 0.73 0.67 41 -1 -5 -0.94 0.90 41 1 -5 0.20 0.88 41 -1 -4 0.22 0.66 41 -1 -4 -0.29 0.90 41 1 -4 0.55 0.87 41 -1 -3 -0.42 0.65 41 -1 -3 -0.11 0.88 41 1 -3 0.06 0.86 0 0 0 0.00 0.00 TITL 2023NCS7024a_RC1 in C2/c REM C2/c (#15 in standard setting) CELL 1.54184 34.337332 15.089407 29.587230 90.0000 100.2908 90.0000 ZERR 8.00 0.001093 0.000326 0.001141 0.0000 0.0032 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 0.11 0.21 TREF HKLF 4 END _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 26324 _olex2_submission_original_sample_id 4_5_48c _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 3.392 _oxdiff_exptl_absorpt_empirical_full_min 0.405 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 I303 I 0.61502(9) -0.23823(17) 0.05329(11) 0.0750(5) Uani 0.5736 1 d D . P A 1 I304 I 0.52522(8) -0.1550(2) 0.13984(7) 0.0799(6) Uani 0.5736 1 d D . P A 1 I302 I 0.8771(2) -0.2365(4) 0.4333(4) 0.219(4) Uani 0.5378 1 d D . P B 1 I406 I 0.62497(9) 0.65580(17) 0.19165(10) 0.1066(7) Uani 0.475(3) 1 d D . P C 1 Zn32 Zn 0.57973(15) -0.1258(4) 0.09438(18) 0.0594(9) Uani 0.5736 1 d D . P A 1 I405 I 0.73014(9) 0.7318(2) 0.29477(14) 0.1205(9) Uani 0.475(3) 1 d D . P C 1 I301 I 0.83866(12) -0.0421(3) 0.53720(15) 0.171(2) Uani 0.5378 1 d D . P B 1 Zn31 Zn 0.8633(3) -0.0844(6) 0.4630(3) 0.122(2) Uani 0.5378 1 d D . P B 1 Zn43 Zn 0.66971(14) 0.6373(4) 0.26889(17) 0.0843(11) Uani 0.475(3) 1 d D . P C 1 N312 N 0.56042(19) 1.0242(4) 0.5492(2) 0.0713(15) Uani 1 1 d . . . . . N308 N 0.5661(2) 0.7773(4) 0.4400(2) 0.0802(18) Uani 1 1 d . . . . . N305 N 0.6200(2) -0.0507(4) 0.1408(2) 0.0812(18) Uani 1 1 d D . . . . N302 N 0.73231(19) 0.1894(4) 0.3166(2) 0.0779(17) Uani 1 1 d . . . . . N303 N 0.71890(18) 0.0528(4) 0.2772(2) 0.0788(18) Uani 1 1 d . . . . . N309 N 0.5333(2) 0.6436(4) 0.4181(3) 0.086(2) Uani 1 1 d . . . . . N304 N 0.68188(19) 0.1803(4) 0.2510(3) 0.0800(18) Uani 1 1 d . . . . . N310 N 0.5139(2) 0.7330(4) 0.4768(2) 0.0787(18) Uani 1 1 d . . . . . N311 N 0.4153(3) 0.4862(6) 0.4583(4) 0.115(3) Uani 1 1 d . . . . . C335 C 0.5239(2) 0.8914(5) 0.5289(3) 0.0722(19) Uani 1 1 d . . . . . H335 H 0.503379 0.852260 0.533690 0.087 Uiso 1 1 calc R U . . . C326 C 0.5426(2) 0.7889(5) 0.4693(3) 0.073(2) Uani 1 1 d . . . . . C334 C 0.5470(2) 0.8719(5) 0.4968(3) 0.0729(19) Uani 1 1 d . . . . . C327 C 0.4780(3) 0.5992(5) 0.4536(3) 0.083(2) Uani 1 1 d . . . . . N301 N 0.8256(3) -0.0291(5) 0.4079(4) 0.127(4) Uani 1 1 d D . . . . C308 C 0.7048(2) 0.2247(5) 0.2843(3) 0.079(2) Uani 1 1 d . . . . . C336 C 0.5309(2) 0.9686(5) 0.5541(3) 0.0719(18) Uani 1 1 d . . . . . H336 H 0.514275 0.982856 0.575569 0.086 Uiso 1 1 calc R U . . . N306 N 0.6863(3) 0.5026(5) 0.2788(4) 0.120(3) Uani 1 1 d D . . . . C325 C 0.5106(3) 0.6610(5) 0.4495(3) 0.081(2) Uani 1 1 d . . . . . C309 C 0.6673(2) 0.0431(4) 0.2102(3) 0.074(2) Uani 1 1 d . . . . . C307 C 0.6909(2) 0.0939(5) 0.2483(3) 0.077(2) Uani 1 1 d . . . . . C333 C 0.5761(3) 0.9330(6) 0.4897(3) 0.089(2) Uani 1 1 d . . . . . H333 H 0.592038 0.923753 0.467002 0.106 Uiso 1 1 calc R U . . . C311 C 0.6495(3) -0.0905(5) 0.1690(3) 0.089(3) Uani 1 1 d . . . . . H311 H 0.654091 -0.151882 0.165104 0.107 Uiso 1 1 calc R U . . . C324 C 0.5613(3) 0.7031(6) 0.4151(3) 0.084(2) Uani 1 1 d . . . . . C316 C 0.6995(3) 0.3221(5) 0.2847(3) 0.084(2) Uani 1 1 d . . . . . C310 C 0.6734(3) -0.0450(5) 0.2034(3) 0.089(3) Uani 1 1 d . . . . . H310 H 0.694452 -0.075019 0.222640 0.107 Uiso 1 1 calc R U . . . C306 C 0.7382(2) 0.1023(4) 0.3115(3) 0.076(2) Uani 1 1 d . . . . . C331 C 0.4624(3) 0.5945(6) 0.4912(4) 0.093(3) Uani 1 1 d . . . . . H331 H 0.472660 0.630918 0.516773 0.112 Uiso 1 1 calc R U . . . N307 N 0.6381(4) 0.6567(6) 0.3217(4) 0.117(3) Uani 1 1 d D . . . . C321 C 0.5875(3) 0.6870(6) 0.3825(3) 0.092(3) Uani 1 1 d . . . . . C303 C 0.7682(3) 0.0573(5) 0.3450(3) 0.092(3) Uani 1 1 d . . . . . C332 C 0.5804(3) 1.0080(6) 0.5178(4) 0.091(2) Uani 1 1 d . . . . . H332 H 0.599836 1.050317 0.513104 0.109 Uiso 1 1 calc R U . . . C304 C 0.7923(3) 0.1030(5) 0.3801(3) 0.100(3) Uani 1 1 d . . . . . H304 H 0.789332 0.164967 0.383869 0.121 Uiso 1 1 calc R U . . . C330 C 0.4312(3) 0.5368(6) 0.4941(5) 0.110(4) Uani 1 1 d . . . . . H330 H 0.420981 0.533348 0.521882 0.132 Uiso 1 1 calc R U . . . C315 C 0.7195(3) 0.3765(6) 0.3162(5) 0.111(4) Uani 1 1 d . . . . . H315 H 0.738061 0.352538 0.340869 0.133 Uiso 1 1 calc R U . . . C302 C 0.7742(3) -0.0330(5) 0.3426(4) 0.122(5) Uani 1 1 d . . . . . H302 H 0.757791 -0.066840 0.319649 0.146 Uiso 1 1 calc R U . . . C305 C 0.8208(3) 0.0557(6) 0.4093(4) 0.123(5) Uani 1 1 d . . . . . H305 H 0.838199 0.087927 0.432081 0.147 Uiso 1 1 calc R U . . . C301 C 0.8034(3) -0.0743(6) 0.3728(5) 0.132(5) Uani 1 1 d . . . . . H301 H 0.808219 -0.135645 0.369195 0.159 Uiso 1 1 calc R U . . . C328 C 0.4617(4) 0.5500(9) 0.4147(5) 0.131(4) Uani 1 1 d . . . . . H328 H 0.470757 0.555693 0.386297 0.157 Uiso 1 1 calc R U . . . C320 C 0.5799(4) 0.6223(7) 0.3486(4) 0.113(3) Uani 1 1 d . . . . . H320 H 0.556433 0.587931 0.345536 0.135 Uiso 1 1 calc R U . . . C322 C 0.6210(5) 0.7373(8) 0.3846(5) 0.130(5) Uani 1 1 d . . . . . H322 H 0.626504 0.784572 0.405984 0.156 Uiso 1 1 calc R U . . . C313 C 0.6396(3) 0.0840(5) 0.1777(4) 0.122(4) Uani 1 1 d . . . . . H313 H 0.636580 0.146593 0.177972 0.146 Uiso 1 1 calc R U . . . C314 C 0.7134(4) 0.4679(7) 0.3135(6) 0.130(5) Uani 1 1 d . . . . . H314 H 0.728120 0.505907 0.335795 0.156 Uiso 1 1 calc R U . . . C319 C 0.6058(5) 0.6085(9) 0.3202(5) 0.128(4) Uani 1 1 d . . . . . H319 H 0.600635 0.562150 0.298159 0.154 Uiso 1 1 calc R U . . . C323 C 0.6467(5) 0.7173(8) 0.3546(6) 0.133(5) Uani 1 1 d . . . . . H323 H 0.671171 0.748022 0.357729 0.160 Uiso 1 1 calc R U . . . C312 C 0.6169(4) 0.0353(6) 0.1457(5) 0.141(6) Uani 1 1 d . . . . . H312 H 0.597026 0.065211 0.124794 0.170 Uiso 1 1 calc R U . . . C318 C 0.6647(5) 0.4496(7) 0.2496(5) 0.149(6) Uani 1 1 d . . . . . H318 H 0.643905 0.473506 0.227387 0.179 Uiso 1 1 calc R U . . . C317 C 0.6715(5) 0.3596(7) 0.2507(4) 0.136(5) Uani 1 1 d . . . . . H317 H 0.656867 0.322752 0.227691 0.164 Uiso 1 1 calc R U . . . I402 I 0.8836(3) -0.2408(5) 0.4163(5) 0.194(4) Uani 0.4071 1 d D . P B 2 Zn41 Zn 0.8690(4) -0.0969(8) 0.4519(4) 0.158(6) Uani 0.4071 1 d D . P B 2 I401 I 0.84548(17) -0.0817(4) 0.5277(3) 0.189(3) Uani 0.4071 1 d D . P B 2 I306 I 0.6482(3) 0.6756(3) 0.20396(17) 0.248(4) Uani 0.483(3) 1 d D . P C 2 Zn33 Zn 0.6854(3) 0.6407(3) 0.2850(3) 0.155(4) Uani 0.483(3) 1 d D . P C 2 I305 I 0.74817(19) 0.7163(2) 0.3201(3) 0.224(3) Uani 0.483(3) 1 d D . P C 2 I502 I 0.9029(4) -0.2311(8) 0.3937(4) 0.080 Uiso 0.0551 1 d . U P B 3 I501 I 0.8488(4) -0.1266(9) 0.5116(4) 0.080 Uiso 0.0551 1 d . U P B 3 Zn51 Zn 0.8749(12) -0.112(3) 0.4358(12) 0.080 Uiso 0.0551 1 d . U P B 3 I505 I 0.7621(5) 0.6945(13) 0.3523(5) 0.080 Uiso 0.0412(16) 1 d . U P C 3 I506 I 0.6774(4) 0.7053(12) 0.2245(6) 0.080 Uiso 0.0412(16) 1 d . U P C 3 Zn53 Zn 0.7014(12) 0.644(3) 0.3065(13) 0.080 Uiso 0.0412(16) 1 d . U P C 3 C329 C 0.4314(4) 0.4923(9) 0.4201(6) 0.135(5) Uani 1 1 d . . . . . H329 H 0.421252 0.454437 0.395127 0.162 Uiso 1 1 calc R U . . . Zn42 Zn 0.5766(2) -0.1232(7) 0.1003(3) 0.106(4) Uani 0.3704 1 d D . P A 2 I403 I 0.6160(2) -0.2344(4) 0.0627(2) 0.144(3) Uani 0.3704 1 d D . P A 2 I404 I 0.52118(18) -0.1522(5) 0.1407(2) 0.156(3) Uani 0.3704 1 d D . P A 2 I503 I 0.6289(5) -0.2199(12) 0.0580(6) 0.080 Uiso 0.056 1 d D U P A 3 I504 I 0.5227(7) -0.1721(13) 0.1486(9) 0.080 Uiso 0.056 1 d D U P A 3 Zn52 Zn 0.5769(8) -0.119(5) 0.0964(16) 0.080 Uiso 0.056 1 d D U P A 3 C809 C 0.5625(17) 0.331(3) 0.2325(13) 0.118(12) Uani 0.1707 1 d D U P . . H80A H 0.536990 0.349160 0.240944 0.141 Uiso 0.1707 1 calc R U P . . H80B H 0.584217 0.356893 0.255314 0.141 Uiso 0.1707 1 calc R U P . . C808 C 0.5659(15) 0.229(3) 0.2323(15) 0.116(13) Uani 0.1707 1 d D U P . . H80C H 0.591339 0.211962 0.223494 0.139 Uiso 0.1707 1 calc R U P . . H80D H 0.565432 0.206046 0.263436 0.139 Uiso 0.1707 1 calc R U P . . C807 C 0.5313(16) 0.190(3) 0.1980(16) 0.121(13) Uani 0.1707 1 d D U P . . H80E H 0.533398 0.124180 0.198302 0.146 Uiso 0.1707 1 calc R U P . . H80F H 0.505908 0.205968 0.207137 0.146 Uiso 0.1707 1 calc R U P . . C812 C 0.5321(15) 0.224(2) 0.1493(14) 0.107(11) Uani 0.1707 1 d D U P . . H81A H 0.556292 0.202945 0.138917 0.128 Uiso 0.1707 1 calc R U P . . H81B H 0.508863 0.201132 0.127785 0.128 Uiso 0.1707 1 calc R U P . . C811 C 0.5313(12) 0.326(2) 0.1487(14) 0.098(11) Uani 0.1707 1 d D U P . . H81C H 0.505564 0.346947 0.155287 0.117 Uiso 0.1707 1 calc R U P . . H81D H 0.533760 0.347298 0.117641 0.117 Uiso 0.1707 1 calc R U P . . C810 C 0.5650(13) 0.366(2) 0.1842(15) 0.103(11) Uani 0.1707 1 d D U P . . H81E H 0.590864 0.349411 0.176301 0.124 Uiso 0.1707 1 calc R U P . . H81F H 0.562956 0.431364 0.183732 0.124 Uiso 0.1707 1 calc R U P . . C801 C 0.6331(8) -0.065(2) 0.3075(11) 0.095(8) Uani 0.2298 1 d D U P . . H80G H 0.657301 -0.056352 0.294245 0.115 Uiso 0.2298 1 calc R U P . . H80H H 0.638784 -0.111361 0.331505 0.115 Uiso 0.2298 1 calc R U P . . C806 C 0.5999(10) -0.098(3) 0.2698(12) 0.109(9) Uani 0.2298 1 d D U P . . H80I H 0.606252 -0.158361 0.260664 0.131 Uiso 0.2298 1 calc R U P . . H80J H 0.598586 -0.058923 0.242560 0.131 Uiso 0.2298 1 calc R U P . . C805 C 0.5593(10) -0.099(3) 0.2843(16) 0.127(11) Uani 0.2298 1 d D U P . . H80K H 0.558787 -0.145257 0.307769 0.153 Uiso 0.2298 1 calc R U P . . H80L H 0.538604 -0.112491 0.257456 0.153 Uiso 0.2298 1 calc R U P . . C804 C 0.5510(9) -0.008(2) 0.3041(16) 0.125(11) Uani 0.2298 1 d D U P . . H80M H 0.524497 -0.007832 0.312842 0.149 Uiso 0.2298 1 calc R U P . . H80N H 0.551663 0.038960 0.280857 0.149 Uiso 0.2298 1 calc R U P . . C803 C 0.5832(11) 0.010(3) 0.3467(14) 0.143(12) Uani 0.2298 1 d D U P . . H80P H 0.584845 -0.040816 0.368367 0.171 Uiso 0.2298 1 calc R U P . . H80O H 0.576771 0.063882 0.362776 0.171 Uiso 0.2298 1 calc R U P . . C802 C 0.6229(10) 0.021(3) 0.3295(17) 0.133(11) Uani 0.2298 1 d D U P . . H80Q H 0.620614 0.070058 0.306776 0.160 Uiso 0.2298 1 calc R U P . . H80R H 0.644149 0.036719 0.355601 0.160 Uiso 0.2298 1 calc R U P . . 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 I303 0.0873(10) 0.0442(8) 0.0906(8) -0.0028(6) 0.0084(10) 0.0021(6) I304 0.0845(10) 0.0856(15) 0.0673(10) -0.0038(9) 0.0072(9) -0.0202(9) I302 0.182(5) 0.0643(16) 0.327(7) 0.021(2) -0.183(5) -0.007(2) I406 0.1534(15) 0.0568(8) 0.0998(10) 0.0081(6) -0.0038(10) 0.0096(8) Zn32 0.068(2) 0.0397(17) 0.0638(13) 0.0015(10) -0.0050(13) 0.0000(14) I405 0.1190(14) 0.0558(9) 0.188(2) -0.0377(10) 0.0298(13) -0.0189(8) I301 0.1002(13) 0.231(5) 0.167(2) 0.118(3) -0.0196(13) -0.021(2) Zn31 0.083(2) 0.086(5) 0.168(4) 0.050(3) -0.056(3) -0.030(2) Zn43 0.1032(18) 0.0391(13) 0.104(2) -0.0072(13) 0.0006(16) 0.0029(11) N312 0.075(4) 0.058(3) 0.073(3) -0.004(3) -0.007(3) -0.006(3) N308 0.088(4) 0.058(3) 0.081(4) -0.005(3) -0.021(4) 0.003(3) N305 0.079(4) 0.050(3) 0.098(4) 0.005(3) -0.029(3) 0.005(3) N302 0.073(3) 0.044(3) 0.104(4) 0.003(3) -0.018(3) -0.010(3) N303 0.067(3) 0.041(3) 0.111(5) 0.006(3) -0.032(3) -0.004(2) N309 0.094(5) 0.058(4) 0.087(4) -0.007(3) -0.033(4) 0.008(3) N304 0.077(4) 0.038(3) 0.110(5) 0.010(3) -0.024(3) -0.001(3) N310 0.081(4) 0.056(3) 0.083(4) -0.002(3) -0.029(3) -0.002(3) N311 0.089(5) 0.071(5) 0.158(8) 0.015(5) -0.055(6) -0.013(4) C335 0.069(4) 0.057(4) 0.079(4) 0.003(3) -0.020(4) -0.007(3) C326 0.079(5) 0.054(4) 0.074(4) 0.000(3) -0.021(4) -0.004(3) C334 0.070(4) 0.058(4) 0.078(4) 0.001(3) -0.018(4) 0.001(3) C327 0.077(5) 0.050(4) 0.104(6) 0.002(4) -0.036(5) 0.001(3) N301 0.101(5) 0.063(4) 0.180(9) 0.036(5) -0.074(6) -0.029(4) C308 0.078(4) 0.040(3) 0.107(5) 0.003(3) -0.013(4) -0.005(3) C336 0.069(4) 0.063(4) 0.076(4) 0.000(3) -0.010(3) 0.000(3) N306 0.140(8) 0.048(4) 0.167(9) 0.005(5) 0.016(7) 0.009(4) C325 0.088(5) 0.052(4) 0.085(5) -0.001(3) -0.037(4) -0.001(4) C309 0.068(4) 0.041(3) 0.099(5) 0.001(3) -0.024(4) -0.003(3) C307 0.067(4) 0.043(3) 0.108(5) 0.005(3) -0.021(4) -0.008(3) C333 0.095(6) 0.069(5) 0.099(6) -0.011(4) 0.012(5) -0.029(4) C311 0.094(5) 0.050(4) 0.104(6) -0.004(4) -0.032(5) 0.006(4) C324 0.089(5) 0.062(4) 0.086(5) -0.002(4) -0.025(4) 0.003(4) C316 0.095(5) 0.042(4) 0.111(6) 0.005(4) 0.008(5) -0.001(4) C310 0.085(5) 0.053(4) 0.110(6) 0.001(4) -0.036(4) 0.008(4) C306 0.070(4) 0.039(3) 0.105(5) 0.004(3) -0.016(4) -0.006(3) C331 0.084(5) 0.062(5) 0.118(7) 0.006(5) -0.026(5) -0.017(4) N307 0.167(10) 0.060(4) 0.128(7) -0.004(4) 0.040(7) 0.023(5) C321 0.115(7) 0.067(5) 0.088(5) 0.005(4) 0.001(5) 0.014(5) C303 0.079(5) 0.052(4) 0.121(6) 0.011(4) -0.043(5) -0.013(3) C332 0.089(5) 0.067(5) 0.115(7) -0.017(5) 0.012(5) -0.023(4) C304 0.110(6) 0.048(4) 0.118(6) 0.016(4) -0.047(5) -0.019(4) C330 0.092(6) 0.063(5) 0.150(9) 0.013(5) -0.043(6) -0.012(4) C315 0.104(7) 0.049(4) 0.164(10) -0.005(5) -0.018(7) -0.007(4) C302 0.102(6) 0.041(4) 0.185(10) 0.000(5) -0.077(7) -0.006(4) C305 0.115(7) 0.063(5) 0.154(9) 0.026(5) -0.074(7) -0.035(5) C301 0.109(7) 0.053(4) 0.194(11) 0.020(6) -0.080(8) -0.009(5) C328 0.124(8) 0.113(9) 0.135(9) -0.029(7) -0.032(7) -0.039(7) C320 0.140(9) 0.083(7) 0.108(7) -0.024(6) 0.004(7) 0.005(6) C322 0.160(12) 0.084(7) 0.154(11) -0.033(7) 0.048(10) -0.041(7) C313 0.126(7) 0.038(4) 0.164(9) -0.005(5) -0.074(7) 0.010(4) C314 0.123(9) 0.061(5) 0.202(14) -0.036(7) 0.018(9) -0.024(6) C319 0.170(12) 0.088(7) 0.131(10) -0.023(7) 0.037(9) -0.009(8) C323 0.168(13) 0.076(7) 0.168(12) -0.009(7) 0.064(11) -0.018(7) C312 0.150(9) 0.049(4) 0.175(10) 0.005(5) -0.107(9) 0.004(5) C318 0.219(16) 0.054(5) 0.150(10) -0.014(6) -0.035(10) 0.032(7) C317 0.200(13) 0.053(5) 0.129(9) 0.001(5) -0.045(9) 0.024(6) I402 0.136(2) 0.0457(15) 0.343(10) 0.023(3) -0.111(4) -0.0007(14) Zn41 0.124(7) 0.057(3) 0.235(12) 0.041(5) -0.122(7) -0.023(4) I401 0.129(3) 0.160(4) 0.235(5) 0.102(3) -0.085(3) -0.045(3) I306 0.496(10) 0.109(3) 0.177(4) 0.077(2) 0.164(5) 0.157(4) Zn33 0.289(11) 0.0385(17) 0.165(6) 0.004(4) 0.113(7) 0.020(5) I305 0.275(6) 0.0723(19) 0.382(9) -0.088(3) 0.219(6) -0.070(3) C329 0.123(9) 0.106(9) 0.154(11) -0.037(8) -0.037(8) -0.045(7) Zn42 0.100(6) 0.059(4) 0.129(6) 0.009(4) -0.064(4) -0.015(4) I403 0.150(4) 0.0526(17) 0.190(5) -0.021(2) -0.077(3) 0.0186(18) I404 0.155(4) 0.142(5) 0.144(4) 0.014(3) -0.048(3) -0.079(3) C809 0.11(3) 0.10(2) 0.15(3) 0.03(2) 0.02(2) 0.00(2) C808 0.10(3) 0.09(2) 0.15(3) 0.04(2) 0.03(2) 0.00(2) C807 0.11(3) 0.09(2) 0.16(3) 0.04(2) 0.02(2) 0.00(2) C812 0.09(2) 0.08(2) 0.15(3) 0.031(19) 0.02(2) 0.013(17) C811 0.07(2) 0.08(2) 0.14(3) 0.041(19) 0.029(19) 0.011(16) C810 0.09(2) 0.07(2) 0.14(3) 0.029(18) 0.015(19) 0.026(17) C801 0.13(2) 0.074(16) 0.099(18) 0.031(14) 0.054(15) -0.012(15) C806 0.14(2) 0.084(19) 0.11(2) -0.001(16) 0.053(16) -0.012(17) C805 0.13(2) 0.11(2) 0.15(3) -0.01(2) 0.053(19) -0.028(19) C804 0.11(2) 0.10(2) 0.18(3) 0.01(2) 0.076(18) -0.019(18) C803 0.14(2) 0.13(3) 0.18(3) -0.04(2) 0.085(19) -0.04(2) C802 0.13(2) 0.12(2) 0.17(3) -0.041(19) 0.067(19) -0.043(18) 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 0.0443 1 0 0 0.0681 1 -1 0 0.0649 1 1 0 0.0939 0 0 1 0.0210 0 0 -1 0.0380 -1 0 1 0.0198 1 0 -1 0.0559 2 0 1 0.0587 -2 0 -1 0.0484 2 1 -2 0.0835 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 127.2(2) . . ? N312 Zn32 I303 108.3(3) 6_565 . ? N312 Zn32 I304 106.9(3) 6_565 . ? N312 Zn32 N305 96.9(3) 6_565 . ? N305 Zn32 I303 111.3(3) . . ? N305 Zn32 I304 102.1(3) . . ? I302 Zn31 I301 129.2(5) . . ? N311 Zn31 I302 102.8(5) 3_545 . ? N311 Zn31 I301 110.1(6) 3_545 . ? N301 Zn31 I302 102.8(5) . . ? N301 Zn31 I301 108.5(5) . . ? N301 Zn31 N311 99.4(5) . 3_545 ? I405 Zn43 I406 123.1(3) . . ? N306 Zn43 I406 109.7(4) . . ? N306 Zn43 I405 108.3(4) . . ? N307 Zn43 I406 110.4(4) . . ? N307 Zn43 I405 101.8(4) . . ? N307 Zn43 N306 101.3(5) . . ? Zn32 N312 Zn42 5.9(3) 6_566 6_566 ? C336 N312 Zn32 123.6(6) . 6_566 ? C336 N312 Zn42 117.8(6) . 6_566 ? C336 N312 Zn52 119.5(9) . 6_566 ? C332 N312 Zn32 117.5(6) . 6_566 ? C332 N312 C336 118.4(7) . . ? C332 N312 Zn42 123.2(6) . 6_566 ? C332 N312 Zn52 121.5(9) . 6_566 ? C326 N308 C324 116.8(8) . . ? C311 N305 Zn32 120.2(5) . . ? C311 N305 Zn42 121.0(6) . . ? C311 N305 Zn52 123(2) . . ? C312 N305 Zn32 123.4(5) . . ? C312 N305 C311 116.3(7) . . ? C312 N305 Zn42 121.8(6) . . ? C312 N305 Zn52 120(2) . . ? C308 N302 C306 114.4(6) . . ? C307 N303 C306 115.7(6) . . ? C324 N309 C325 115.5(7) . . ? C308 N304 C307 114.9(6) . . ? C326 N310 C325 113.3(8) . . ? C330 N311 Zn31 117.6(11) . 3_455 ? C330 N311 Zn41 129.2(12) . 3_455 ? C330 N311 Zn51 145.1(14) . 3_455 ? C330 N311 C329 117.2(10) . . ? C329 N311 Zn31 124.8(8) . 3_455 ? C329 N311 Zn41 113.7(9) . 3_455 ? C329 N311 Zn51 97.6(11) . 3_455 ? C334 C335 H335 120.3 . . ? C334 C335 C336 119.4(7) . . ? C336 C335 H335 120.3 . . ? N308 C326 N310 125.9(7) . . ? N308 C326 C334 117.7(7) . . ? N310 C326 C334 116.3(8) . . ? C335 C334 C326 123.1(7) . . ? C335 C334 C333 118.5(7) . . ? C333 C334 C326 118.4(8) . . ? C331 C327 C325 122.0(8) . . ? C331 C327 C328 120.1(10) . . ? C328 C327 C325 117.7(11) . . ? C305 N301 Zn31 116.0(7) . . ? C305 N301 C301 117.8(8) . . ? C305 N301 Zn41 123.4(7) . . ? C305 N301 Zn51 131.2(12) . . ? C301 N301 Zn31 126.0(7) . . ? C301 N301 Zn41 118.5(8) . . ? C301 N301 Zn51 107.4(12) . . ? N302 C308 C316 117.7(7) . . ? N304 C308 N302 125.6(6) . . ? N304 C308 C316 116.6(7) . . ? N312 C336 C335 121.9(8) . . ? N312 C336 H336 119.1 . . ? C335 C336 H336 119.1 . . ? C314 N306 Zn43 127.3(8) . . ? C314 N306 Zn33 109.7(8) . . ? C314 N306 Zn53 90.5(12) . . ? C318 N306 Zn43 112.8(8) . . ? C318 N306 C314 119.6(9) . . ? C318 N306 Zn33 130.5(9) . . ? C318 N306 Zn53 149.8(13) . . ? N309 C325 N310 125.2(8) . . ? N309 C325 C327 118.3(7) . . ? N310 C325 C327 116.5(10) . . ? C310 C309 C307 122.5(6) . . ? C310 C309 C313 116.1(7) . . ? C313 C309 C307 121.2(6) . . ? N303 C307 N304 124.3(7) . . ? N303 C307 C309 119.1(6) . . ? N304 C307 C309 116.6(6) . . ? C334 C333 H333 121.7 . . ? C332 C333 C334 116.6(9) . . ? C332 C333 H333 121.7 . . ? N305 C311 H311 119.2 . . ? N305 C311 C310 121.7(7) . . ? C310 C311 H311 119.2 . . ? N308 C324 C321 118.5(9) . . ? N309 C324 N308 123.3(10) . . ? N309 C324 C321 118.2(8) . . ? C315 C316 C308 124.4(8) . . ? C315 C316 C317 117.5(8) . . ? C317 C316 C308 118.1(8) . . ? C309 C310 C311 120.5(7) . . ? C309 C310 H310 119.7 . . ? C311 C310 H310 119.7 . . ? N302 C306 C303 118.6(7) . . ? N303 C306 N302 124.7(6) . . ? N303 C306 C303 116.7(6) . . ? C327 C331 H331 119.4 . . ? C327 C331 C330 121.1(10) . . ? C330 C331 H331 119.4 . . ? C319 N307 Zn43 116.5(9) . . ? C319 N307 C323 118.6(12) . . ? C319 N307 Zn33 129.4(9) . . ? C319 N307 Zn53 139.7(14) . . ? C323 N307 Zn43 124.8(10) . . ? C323 N307 Zn33 111.2(10) . . ? C323 N307 Zn53 96.1(14) . . ? C320 C321 C324 122.6(11) . . ? C322 C321 C324 119.4(9) . . ? C322 C321 C320 118.0(11) . . ? C304 C303 C306 122.0(7) . . ? C302 C303 C306 121.0(7) . . ? C302 C303 C304 117.0(7) . . ? N312 C332 C333 125.1(8) . . ? N312 C332 H332 117.5 . . ? C333 C332 H332 117.5 . . ? C303 C304 H304 120.9 . . ? C305 C304 C303 118.2(8) . . ? C305 C304 H304 120.9 . . ? N311 C330 C331 120.9(13) . . ? N311 C330 H330 119.5 . . ? C331 C330 H330 119.5 . . ? C316 C315 H315 119.6 . . ? C316 C315 C314 120.8(11) . . ? C314 C315 H315 119.6 . . ? C303 C302 H302 119.6 . . ? C301 C302 C303 120.9(8) . . ? C301 C302 H302 119.6 . . ? N301 C305 C304 124.7(8) . . ? N301 C305 H305 117.6 . . ? C304 C305 H305 117.6 . . ? N301 C301 C302 121.1(9) . . ? N301 C301 H301 119.4 . . ? C302 C301 H301 119.4 . . ? C327 C328 H328 122.1 . . ? C329 C328 C327 115.8(14) . . ? C329 C328 H328 122.1 . . ? C321 C320 H320 120.0 . . ? C319 C320 C321 120.1(13) . . ? C319 C320 H320 120.0 . . ? C321 C322 H322 120.9 . . ? C321 C322 C323 118.2(11) . . ? C323 C322 H322 120.9 . . ? C309 C313 H313 120.2 . . ? C312 C313 C309 119.5(7) . . ? C312 C313 H313 120.2 . . ? N306 C314 C315 120.0(11) . . ? N306 C314 H314 120.0 . . ? C315 C314 H314 120.0 . . ? N307 C319 C320 122.5(12) . . ? N307 C319 H319 118.8 . . ? C320 C319 H319 118.8 . . ? N307 C323 C322 122.2(13) . . ? N307 C323 H323 118.9 . . ? C322 C323 H323 118.9 . . ? N305 C312 C313 125.1(8) . . ? N305 C312 H312 117.4 . . ? C313 C312 H312 117.4 . . ? N306 C318 H318 119.6 . . ? N306 C318 C317 120.8(12) . . ? C317 C318 H318 119.6 . . ? C316 C317 H317 119.5 . . ? C318 C317 C316 120.9(11) . . ? C318 C317 H317 119.5 . . ? N311 Zn41 N301 102.8(6) 3_545 . ? N311 Zn41 I402 111.5(7) 3_545 . ? N311 Zn41 I401 103.6(7) 3_545 . ? N301 Zn41 I402 109.8(6) . . ? N301 Zn41 I401 101.9(6) . . ? I402 Zn41 I401 124.9(7) . . ? N306 Zn33 N307 100.5(5) . . ? N306 Zn33 I306 97.8(4) . . ? N306 Zn33 I305 117.7(5) . . ? N307 Zn33 I306 99.0(4) . . ? N307 Zn33 I305 114.7(4) . . ? I305 Zn33 I306 123.1(3) . . ? N311 Zn51 N301 98.4(17) 3_545 . ? N311 Zn51 I502 112.6(16) 3_545 . ? N311 Zn51 I501 95.8(14) 3_545 . ? N301 Zn51 I502 125.3(17) . . ? N301 Zn51 I501 90.7(13) . . ? I502 Zn51 I501 127.1(17) . . ? N306 Zn53 I505 128(2) . . ? N306 Zn53 I506 89.1(13) . . ? N307 Zn53 N306 89.2(15) . . ? N307 Zn53 I505 128.2(19) . . ? N307 Zn53 I506 89.9(14) . . ? I505 Zn53 I506 120.9(18) . . ? N311 C329 C328 124.7(11) . . ? N311 C329 H329 117.7 . . ? C328 C329 H329 117.7 . . ? N312 Zn42 I403 104.1(4) 6_565 . ? N312 Zn42 I404 110.1(5) 6_565 . ? N305 Zn42 N312 96.4(5) . 6_565 ? N305 Zn42 I403 102.8(4) . . ? N305 Zn42 I404 110.8(5) . . ? I404 Zn42 I403 128.0(5) . . ? N312 Zn52 N305 100(3) 6_565 . ? N312 Zn52 I503 103.3(15) 6_565 . ? N312 Zn52 I504 117.8(19) 6_565 . ? N305 Zn52 I503 95.4(12) . . ? N305 Zn52 I504 105.5(14) . . ? I504 Zn52 I503 129(3) . . ? H80A C809 H80B 108.4 . . ? C808 C809 H80A 110.0 . . ? C808 C809 H80B 110.0 . . ? C810 C809 H80A 110.0 . . ? C810 C809 H80B 110.0 . . ? C810 C809 C808 108(2) . . ? C809 C808 H80C 109.7 . . ? C809 C808 H80D 109.7 . . ? H80C C808 H80D 108.2 . . ? C807 C808 C809 109.9(19) . . ? C807 C808 H80C 109.7 . . ? C807 C808 H80D 109.7 . . ? C808 C807 H80E 109.6 . . ? C808 C807 H80F 109.6 . . ? H80E C807 H80F 108.1 . . ? C812 C807 C808 110.2(19) . . ? C812 C807 H80E 109.6 . . ? C812 C807 H80F 109.6 . . ? C807 C812 H81A 109.6 . . ? C807 C812 H81B 109.6 . . ? H81A C812 H81B 108.1 . . ? C811 C812 C807 110.3(18) . . ? C811 C812 H81A 109.6 . . ? C811 C812 H81B 109.6 . . ? C812 C811 H81C 109.2 . . ? C812 C811 H81D 109.2 . . ? C812 C811 C810 111.9(18) . . ? H81C C811 H81D 107.9 . . ? C810 C811 H81C 109.2 . . ? C810 C811 H81D 109.2 . . ? C809 C810 C811 110.0(18) . . ? C809 C810 H81E 109.7 . . ? C809 C810 H81F 109.7 . . ? C811 C810 H81E 109.7 . . ? C811 C810 H81F 109.7 . . ? H81E C810 H81F 108.2 . . ? H80G C801 H80H 107.8 . . ? C806 C801 H80G 109.0 . . ? C806 C801 H80H 109.0 . . ? C806 C801 C802 112.9(19) . . ? C802 C801 H80G 109.0 . . ? C802 C801 H80H 109.0 . . ? C801 C806 H80I 108.9 . . ? C801 C806 H80J 108.9 . . ? C801 C806 C805 113.3(17) . . ? H80I C806 H80J 107.7 . . ? C805 C806 H80I 108.9 . . ? C805 C806 H80J 108.9 . . ? C806 C805 H80K 109.7 . . ? C806 C805 H80L 109.7 . . ? C806 C805 C804 109.8(17) . . ? H80K C805 H80L 108.2 . . ? C804 C805 H80K 109.7 . . ? C804 C805 H80L 109.7 . . ? C805 C804 H80M 110.1 . . ? C805 C804 H80N 110.1 . . ? C805 C804 C803 108.1(18) . . ? H80M C804 H80N 108.4 . . ? C803 C804 H80M 110.1 . . ? C803 C804 H80N 110.1 . . ? C804 C803 H80P 110.3 . . ? C804 C803 H80O 110.3 . . ? C804 C803 C802 107.1(18) . . ? H80P C803 H80O 108.5 . . ? C802 C803 H80P 110.3 . . ? C802 C803 H80O 110.3 . . ? C801 C802 C803 108.9(17) . . ? C801 C802 H80Q 109.9 . . ? C801 C802 H80R 109.9 . . ? C803 C802 H80Q 109.9 . . ? C803 C802 H80R 109.9 . . ? H80Q C802 H80R 108.3 . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag I303 Zn32 2.520(5) . ? I304 Zn32 2.531(5) . ? I302 Zn31 2.532(9) . ? I406 Zn43 2.531(5) . ? Zn32 N312 2.064(9) 6_565 ? Zn32 N305 2.099(8) . ? I405 Zn43 2.522(5) . ? I301 Zn31 2.570(9) . ? Zn31 N311 2.107(14) 3_545 ? Zn31 N301 2.069(10) . ? Zn43 N306 2.117(10) . ? Zn43 N307 2.077(12) . ? N312 C336 1.345(10) . ? N312 C332 1.274(12) . ? N312 Zn42 2.128(13) 6_566 ? N312 Zn52 2.01(8) 6_566 ? N308 C326 1.299(11) . ? N308 C324 1.334(11) . ? N305 C311 1.335(9) . ? N305 C312 1.311(11) . ? N305 Zn42 2.053(10) . ? N305 Zn52 2.070(18) . ? N302 C308 1.329(10) . ? N302 C306 1.343(9) . ? N303 C307 1.321(9) . ? N303 C306 1.336(10) . ? N309 C325 1.342(13) . ? N309 C324 1.332(12) . ? N304 C308 1.326(10) . ? N304 C307 1.346(9) . ? N310 C326 1.344(11) . ? N310 C325 1.345(10) . ? N311 C330 1.341(15) . ? N311 Zn41 2.008(17) 3_455 ? N311 Zn51 2.06(4) 3_455 ? N311 C329 1.344(19) . ? C335 H335 0.9500 . ? C335 C334 1.372(12) . ? C335 C336 1.381(11) . ? C326 C334 1.487(11) . ? C334 C333 1.404(12) . ? C327 C325 1.478(13) . ? C327 C331 1.320(14) . ? C327 C328 1.402(14) . ? N301 C305 1.292(13) . ? N301 C301 1.355(13) . ? N301 Zn41 2.067(12) . ? N301 Zn51 2.15(4) . ? C308 C316 1.482(10) . ? C336 H336 0.9500 . ? N306 C314 1.358(18) . ? N306 C318 1.308(16) . ? N306 Zn33 2.093(9) . ? N306 Zn53 2.31(5) . ? C309 C307 1.479(10) . ? C309 C310 1.367(11) . ? C309 C313 1.373(11) . ? C333 H333 0.9500 . ? C333 C332 1.397(12) . ? C311 H311 0.9500 . ? C311 C310 1.373(11) . ? C324 C321 1.453(14) . ? C316 C315 1.337(14) . ? C316 C317 1.380(14) . ? C310 H310 0.9500 . ? C306 C303 1.464(10) . ? C331 H331 0.9500 . ? C331 C330 1.396(14) . ? N307 C319 1.320(17) . ? N307 C323 1.330(17) . ? N307 Zn33 2.123(12) . ? N307 Zn53 2.31(4) . ? C321 C320 1.389(14) . ? C321 C322 1.369(16) . ? C303 C304 1.390(11) . ? C303 C302 1.381(12) . ? C332 H332 0.9500 . ? C304 H304 0.9500 . ? C304 C305 1.383(12) . ? C330 H330 0.9500 . ? C315 H315 0.9500 . ? C315 C314 1.396(15) . ? C302 H302 0.9500 . ? C302 C301 1.370(12) . ? C305 H305 0.9500 . ? C301 H301 0.9500 . ? C328 H328 0.9500 . ? C328 C329 1.39(2) . ? C320 H320 0.9500 . ? C320 C319 1.344(18) . ? C322 H322 0.9500 . ? C322 C323 1.392(19) . ? C313 H313 0.9500 . ? C313 C312 1.334(12) . ? C314 H314 0.9500 . ? C319 H319 0.9500 . ? C323 H323 0.9500 . ? C312 H312 0.9500 . ? C318 H318 0.9500 . ? C318 C317 1.379(14) . ? C317 H317 0.9500 . ? I402 Zn41 2.503(11) . ? Zn41 I401 2.524(13) . ? I306 Zn33 2.561(9) . ? Zn33 I305 2.496(9) . ? I502 Zn51 2.48(4) . ? I501 Zn51 2.57(3) . ? I505 Zn53 2.40(4) . ? I506 Zn53 2.59(4) . ? C329 H329 0.9500 . ? Zn42 I403 2.535(10) . ? Zn42 I404 2.460(10) . ? I503 Zn52 2.74(4) . ? I504 Zn52 2.74(4) . ? C809 H80A 0.9900 . ? C809 H80B 0.9900 . ? C809 C808 1.544(13) . ? C809 C810 1.537(13) . ? C808 H80C 0.9900 . ? C808 H80D 0.9900 . ? C808 C807 1.540(13) . ? C807 H80E 0.9900 . ? C807 H80F 0.9900 . ? C807 C812 1.537(13) . ? C812 H81A 0.9900 . ? C812 H81B 0.9900 . ? C812 C811 1.537(13) . ? C811 H81C 0.9900 . ? C811 H81D 0.9900 . ? C811 C810 1.540(13) . ? C810 H81E 0.9900 . ? C810 H81F 0.9900 . ? C801 H80G 0.9900 . ? C801 H80H 0.9900 . ? C801 C806 1.525(13) . ? C801 C802 1.528(13) . ? C806 H80I 0.9900 . ? C806 H80J 0.9900 . ? C806 C805 1.528(13) . ? C805 H80K 0.9900 . ? C805 H80L 0.9900 . ? C805 C804 1.536(13) . ? C804 H80M 0.9900 . ? C804 H80N 0.9900 . ? C804 C803 1.543(13) . ? C803 H80P 0.9900 . ? C803 H80O 0.9900 . ? C803 C802 1.550(13) . ? C802 H80Q 0.9900 . ? C802 H80R 0.9900 . ? 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 N312 C336 C335 -166.8(5) 6_566 . . . ? Zn32 N312 C332 C333 167.9(8) 6_566 . . . ? Zn32 N305 C311 C310 -172.1(8) . . . . ? Zn32 N305 C312 C313 173.3(13) . . . . ? Zn31 N311 C330 C331 -171.4(7) 3_455 . . . ? Zn31 N311 C329 C328 168.9(11) 3_455 . . . ? Zn31 N301 C305 C304 -168.9(11) . . . . ? Zn31 N301 C301 C302 168.0(12) . . . . ? Zn43 N306 C314 C315 176.8(10) . . . . ? Zn43 N306 C318 C317 179.3(14) . . . . ? Zn43 N307 C319 C320 -171.2(11) . . . . ? Zn43 N307 C323 C322 169.2(11) . . . . ? N308 C326 C334 C335 -179.9(6) . . . . ? N308 C326 C334 C333 0.0(10) . . . . ? N308 C324 C321 C320 -166.2(9) . . . . ? N308 C324 C321 C322 13.3(14) . . . . ? N305 C311 C310 C309 0.8(17) . . . . ? N302 C308 C316 C315 -2.5(16) . . . . ? N302 C308 C316 C317 178.7(11) . . . . ? N302 C306 C303 C304 -4.2(15) . . . . ? N302 C306 C303 C302 176.9(11) . . . . ? N303 C306 C303 C304 174.9(10) . . . . ? N303 C306 C303 C302 -4.0(16) . . . . ? N309 C324 C321 C320 12.8(13) . . . . ? N309 C324 C321 C322 -167.6(10) . . . . ? N304 C308 C316 C315 178.5(11) . . . . ? N304 C308 C316 C317 -0.4(15) . . . . ? N310 C326 C334 C335 1.1(10) . . . . ? N310 C326 C334 C333 -179.0(7) . . . . ? C335 C334 C333 C332 2.8(12) . . . . ? C326 N308 C324 N309 2.1(11) . . . . ? C326 N308 C324 C321 -178.9(7) . . . . ? C326 N310 C325 N309 0.7(10) . . . . ? C326 N310 C325 C327 -176.2(6) . . . . ? C326 C334 C333 C332 -177.1(8) . . . . ? C334 C335 C336 N312 -2.0(10) . . . . ? C334 C333 C332 N312 0.7(15) . . . . ? C327 C331 C330 N311 -1.8(14) . . . . ? C327 C328 C329 N311 5(2) . . . . ? C308 N302 C306 N303 0.3(13) . . . . ? C308 N302 C306 C303 179.4(9) . . . . ? C308 N304 C307 N303 3.3(14) . . . . ? C308 N304 C307 C309 -177.1(8) . . . . ? C308 C316 C315 C314 178.4(11) . . . . ? C308 C316 C317 C318 178.8(15) . . . . ? C336 N312 C332 C333 -4.8(14) . . . . ? C336 C335 C334 C326 177.7(6) . . . . ? C336 C335 C334 C333 -2.1(11) . . . . ? N306 C318 C317 C316 5(3) . . . . ? C325 N309 C324 N308 -2.6(11) . . . . ? C325 N309 C324 C321 178.4(7) . . . . ? C325 N310 C326 N308 -1.3(10) . . . . ? C325 N310 C326 C334 177.6(6) . . . . ? C325 C327 C331 C330 178.8(8) . . . . ? C325 C327 C328 C329 179.5(11) . . . . ? C309 C313 C312 N305 -4(3) . . . . ? C307 N303 C306 N302 -3.4(13) . . . . ? C307 N303 C306 C303 177.5(9) . . . . ? C307 N304 C308 N302 -7.0(14) . . . . ? C307 N304 C308 C316 171.9(8) . . . . ? C307 C309 C310 C311 176.8(10) . . . . ? C307 C309 C313 C312 -175.4(13) . . . . ? C311 N305 C312 C313 -4(2) . . . . ? C324 N308 C326 N310 -0.1(11) . . . . ? C324 N308 C326 C334 -178.9(6) . . . . ? C324 N309 C325 N310 1.0(10) . . . . ? C324 N309 C325 C327 178.0(6) . . . . ? C324 C321 C320 C319 -178.1(11) . . . . ? C324 C321 C322 C323 176.6(12) . . . . ? C316 C315 C314 N306 1(2) . . . . ? C310 C309 C307 N303 -0.6(14) . . . . ? C310 C309 C307 N304 179.8(9) . . . . ? C310 C309 C313 C312 9(2) . . . . ? C306 N302 C308 N304 5.3(14) . . . . ? C306 N302 C308 C316 -173.7(8) . . . . ? C306 N303 C307 N304 1.5(14) . . . . ? C306 N303 C307 C309 -178.1(8) . . . . ? C306 C303 C304 C305 -177.8(11) . . . . ? C306 C303 C302 C301 177.2(13) . . . . ? C331 C327 C325 N309 158.7(8) . . . . ? C331 C327 C325 N310 -24.1(11) . . . . ? C331 C327 C328 C329 -5.4(17) . . . . ? C321 C320 C319 N307 -3(2) . . . . ? C321 C322 C323 N307 6(2) . . . . ? C303 C304 C305 N301 -4(2) . . . . ? C303 C302 C301 N301 4(2) . . . . ? C332 N312 C336 C335 5.5(11) . . . . ? C304 C303 C302 C301 -2(2) . . . . ? C330 N311 C329 C328 -3(2) . . . . ? C315 C316 C317 C318 0(2) . . . . ? C302 C303 C304 C305 1.1(18) . . . . ? C305 N301 C301 C302 -6(2) . . . . ? C301 N301 C305 C304 6(2) . . . . ? C328 C327 C325 N309 -26.3(12) . . . . ? C328 C327 C325 N310 150.9(9) . . . . ? C328 C327 C331 C330 4.0(14) . . . . ? C320 C321 C322 C323 -4(2) . . . . ? C322 C321 C320 C319 2.4(18) . . . . ? C313 C309 C307 N303 -175.9(11) . . . . ? C313 C309 C307 N304 4.5(15) . . . . ? C313 C309 C310 C311 -7.7(16) . . . . ? C314 N306 C318 C317 -7(3) . . . . ? C319 N307 C323 C322 -6(2) . . . . ? C323 N307 C319 C320 5(2) . . . . ? C312 N305 C311 C310 4.8(17) . . . . ? C318 N306 C314 C315 4(2) . . . . ? C317 C316 C315 C314 -2.8(19) . . . . ? Zn41 N311 C330 C331 -176.6(8) 3_455 . . . ? Zn41 N311 C329 C328 175.0(13) 3_455 . . . ? Zn41 N301 C305 C304 179.4(12) . . . . ? Zn41 N301 C301 C302 179.9(13) . . . . ? Zn33 N306 C314 C315 -179.5(11) . . . . ? Zn33 N306 C318 C317 177.2(13) . . . . ? Zn33 N307 C319 C320 174.0(10) . . . . ? Zn33 N307 C323 C322 -177.5(12) . . . . ? Zn51 N311 C330 C331 175(2) 3_455 . . . ? Zn51 N311 C329 C328 -179.9(18) 3_455 . . . ? Zn51 N301 C305 C304 161.6(15) . . . . ? Zn51 N301 C301 C302 -167.4(16) . . . . ? Zn53 N306 C314 C315 -179.3(16) . . . . ? Zn53 N306 C318 C317 179(2) . . . . ? Zn53 N307 C319 C320 150.8(18) . . . . ? Zn53 N307 C323 C322 -165.0(17) . . . . ? C329 N311 C330 C331 1.3(15) . . . . ? Zn42 N312 C336 C335 -165.7(6) 6_566 . . . ? Zn42 N312 C332 C333 165.8(8) 6_566 . . . ? Zn42 N305 C311 C310 -165.1(9) . . . . ? Zn42 N305 C312 C313 166.3(14) . . . . ? Zn52 N312 C336 C335 -165.7(9) 6_566 . . . ? Zn52 N312 C332 C333 166.2(11) 6_566 . . . ? Zn52 N305 C311 C310 -168.5(13) . . . . ? Zn52 N305 C312 C313 170.1(18) . . . . ? C809 C808 C807 C812 60(4) . . . . ? C808 C809 C810 C811 59(4) . . . . ? C808 C807 C812 C811 -56(4) . . . . ? C807 C812 C811 C810 55(4) . . . . ? C812 C811 C810 C809 -57(4) . . . . ? C810 C809 C808 C807 -62(4) . . . . ? C801 C806 C805 C804 52(4) . . . . ? C806 C801 C802 C803 54(4) . . . . ? C806 C805 C804 C803 -61(4) . . . . ? C805 C804 C803 C802 67(3) . . . . ? C804 C803 C802 C801 -63(4) . . . . ? C802 C801 C806 C805 -49(4) . . . . ? 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 -1.0009 -0.0005 0.0005 -0.0012 0.0394 -0.0229 1.0009 0.0005 -0.0005 0.0012 -0.0394 0.0229 1.0013 -0.9994 0.0006 0.0036 0.0118 0.1111 1.0005 1.0003 -0.0017 -0.0012 -0.0907 -0.0653 0.0006 0.0006 0.9994 0.0523 -0.0076 0.0029 -0.0006 -0.0006 -0.9994 -0.0523 0.0076 -0.0029 -1.0003 0.0001 0.9999 0.0511 0.0319 -0.0200 1.0003 -0.0001 -0.9999 -0.0511 -0.0319 0.0200 2.0024 0.0016 0.9984 0.0547 -0.0864 0.0487 -2.0024 -0.0016 -0.9984 -0.0547 0.0864 -0.0487 2.0003 0.9996 -2.0010 -0.1046 -0.1150 -0.0483