#------------------------------------------------------------------------------ #$Date: 2024-06-13 05:30:55 +0300 (Thu, 13 Jun 2024) $ #$Revision: 292346 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/18/1571855.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_1571855 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 'C72 H48 I12 N24 Zn6, 0.768(C15 H16 O3), 0.65(C6 H12)' _chemical_formula_sum 'C87.42 H68.09 I12 N24 O2.31 Zn6' _chemical_formula_weight 3406.68 _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 13 _space_group_name_Hall '-P 2yac' _space_group_name_H-M_alt 'P 1 2/n 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_creation_date 2024-01-26 _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 101.974(3) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 31.5433(11) _cell_length_b 15.0035(3) _cell_length_c 34.4229(12) _cell_measurement_reflns_used 14091 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 69.8520 _cell_measurement_theta_min 2.8650 _cell_volume 15936.5(9) _computing_cell_refinement 'CrysAlisPro 1.171.41.89a (Rigaku OD, 2020)' _computing_data_collection 'CrysAlisPro 1.171.41.89a (Rigaku OD, 2020)' _computing_data_reduction 'CrysAlisPro 1.171.41.89a (Rigaku OD, 2020)' _computing_molecular_graphics 'Olex2 1.5-alpha (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5-alpha (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2016/6 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _diffrn_ambient_temperature 100(2) _diffrn_detector 'hybrid pixel array detector' _diffrn_detector_area_resol_mean 10 _diffrn_detector_dtime 0.000 _diffrn_detector_type 'Rigaku, HyPix 6000HE' _diffrn_measured_fraction_theta_full 0.993 _diffrn_measured_fraction_theta_max 0.992 _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 -131.00 -91.00 0.50 6.00 -- -103.00 -27.00-178.00 80 2 \w -170.00-144.00 0.50 6.00 -- -103.00 -27.00-178.00 52 3 \w -68.00 -36.00 0.50 6.00 -- -103.00 61.00 -90.00 64 4 \w -155.00-128.00 0.50 6.00 -- -103.00 -45.00 60.00 54 5 \w -64.00 -39.00 0.50 6.00 -- -103.00 61.00 -30.00 50 6 \w -57.00 -32.00 0.50 6.00 -- -103.00 125.00 60.00 50 7 \w -115.00 -90.00 0.50 6.00 -- -103.00 -45.00 60.00 50 8 \w -55.00 -30.00 0.50 6.00 -- -103.00 125.00-120.00 50 9 \w -107.00 -73.00 0.50 6.00 -- -103.00 125.00 60.00 68 10 \w 92.00 173.00 0.50 6.00 -- 101.75 27.00 -15.00 162 11 \w 30.00 73.00 0.50 6.00 -- 101.75 -61.00-120.00 86 12 \w 35.00 69.00 0.50 6.00 -- 101.75 -61.00 -30.00 68 13 \w 31.00 69.00 0.50 6.00 -- 101.75 -61.00 60.00 76 14 \w 30.00 73.00 0.50 6.00 -- 101.75 -61.00 90.00 86 15 \w 41.00 73.00 0.50 6.00 -- 101.75 -61.00 30.00 64 16 \w 36.00 72.00 0.50 6.00 -- 101.75 -61.00-150.00 72 17 \w 29.00 64.00 0.50 6.00 -- 101.75-125.00-180.00 70 18 \w 77.00 112.00 0.50 6.00 -- 101.75-125.00-180.00 70 19 \w 36.00 72.00 0.50 6.00 -- 101.75 -61.00 150.00 72 20 \w 89.00 123.00 0.50 6.00 -- 101.75 15.00 90.00 68 21 \w 29.00 71.00 0.50 6.00 -- 101.75 -61.00 -90.00 84 22 \w 36.00 73.00 0.50 6.00 -- 101.75 -61.00 0.00 74 23 \w -109.00 -37.00 0.50 1.33 -- -46.11 -27.00-178.00 144 24 \w -21.00 4.00 0.50 1.33 -- 46.11 -27.00-178.00 50 25 \w 40.00 117.00 0.50 1.33 -- 46.11 27.00 -15.00 154 26 \w -29.00 22.00 0.50 1.33 -- -46.11 27.00 -15.00 102 27 \w -28.00 19.00 0.50 1.33 -- -46.11 37.00 120.00 94 28 \w 24.00 53.00 0.50 1.33 -- 46.11-125.00 60.00 58 29 \w 61.00 87.00 0.50 1.33 -- 46.11-125.00 60.00 52 ; _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 0.0451276000 _diffrn_orient_matrix_UB_12 0.0043143000 _diffrn_orient_matrix_UB_13 -0.0105110000 _diffrn_orient_matrix_UB_21 -0.0206270000 _diffrn_orient_matrix_UB_22 0.0355972000 _diffrn_orient_matrix_UB_23 -0.0416098000 _diffrn_orient_matrix_UB_31 0.0056054000 _diffrn_orient_matrix_UB_32 0.0961910000 _diffrn_orient_matrix_UB_33 0.0158349000 _diffrn_radiation_collimation 0.3 _diffrn_radiation_monochromator 'Varimax focusing mirrors' _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0559 _diffrn_reflns_av_unetI/netI 0.0408 _diffrn_reflns_Laue_measured_fraction_full 0.993 _diffrn_reflns_Laue_measured_fraction_max 0.992 _diffrn_reflns_limit_h_max 38 _diffrn_reflns_limit_h_min -38 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_l_max 41 _diffrn_reflns_limit_l_min -40 _diffrn_reflns_number 103867 _diffrn_reflns_point_group_measured_fraction_full 0.993 _diffrn_reflns_point_group_measured_fraction_max 0.992 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 68.251 _diffrn_reflns_theta_min 2.624 _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 19.550 _exptl_absorpt_correction_T_max 0.392 _exptl_absorpt_correction_T_min 0.172 _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 'light yellow' _exptl_crystal_colour_modifier light _exptl_crystal_colour_primary yellow _exptl_crystal_density_diffrn 1.420 _exptl_crystal_description block _exptl_crystal_F_000 6380 _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.07 _refine_diff_density_max 1.238 _refine_diff_density_min -0.917 _refine_diff_density_rms 0.196 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.050 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 1675 _refine_ls_number_reflns 28969 _refine_ls_number_restraints 794 _refine_ls_restrained_S_all 1.046 _refine_ls_R_factor_all 0.1299 _refine_ls_R_factor_gt 0.0978 _refine_ls_shift/su_max 0.004 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.1400P)^2^+112.4011P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2843 _refine_ls_wR_factor_ref 0.3070 _reflns_Friedel_coverage 0.000 _reflns_number_gt 18748 _reflns_number_total 28969 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file lt5068.cif _cod_data_source_block 25_10_48a _cod_database_code 1571855 _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 0.341 _shelx_estimated_absorpt_t_min 0.157 _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 O1B-C13B = O2B-C14B = O3B-C15B 1.43 with sigma of 0.02 C4B-C7B 1.5 with sigma of 0.02 C13B-C5B 1.51 with sigma of 0.02 C8A-C7A = C9A-C8A = C9A-C10A = C11A-C10A = C12A-C11A = C7A-C12A 1.39 with sigma of 0.02 C5A-C13A 1.51 with sigma of 0.02 O2B-C8B = O3B-C12B 1.37 with sigma of 0.02 C7A-C4A 1.5 with sigma of 0.02 O1A-C13A 1.43 with sigma of 0.02 O2A-C8A 1.37 with sigma of 0.02 C4-C5 = C4-C11 = C5-C6 = C6-C7 = C7-C10 = C10-C11 1.54 with sigma of 0.02 C12-C13 = C12-C17 = C13-C14 = C14-C15 = C15-C16 = C16-C17 1.54 with sigma of 0.02 C3-C8 = C3-C1C = C8-C9 = C9-C18 = C18-C19 = C19-C1C 1.54 with sigma of 0.02 C15B-C12B = C8B-C14B 2.4 with sigma of 0.04 C7A-C9A = C8A-C10A = C9A-C11A = C10A-C12A = C11A-C7A = C12A-C8A 2.4 with sigma of 0.04 O3B-C7B = C7B-O2B 2.35 with sigma of 0.04 C5B-O1B 2.4 with sigma of 0.02 C5A-O1A 2.4 with sigma of 0.02 C4-C6 = C4-C10 = C5-C7 = C6-C10 = C7-C11 2.54 with sigma of 0.04 C12-C14 = C12-C16 = C13-C15 = C14-C16 = C15-C17 2.54 with sigma of 0.04 C3-C9 = C3-C19 = C8-C18 = C9-C19 = C18-C1C 2.54 with sigma of 0.04 C3B-C7B \\sim C7B-C5B with sigma of 0.04 C2A-C1A \\sim C3A-C2A \\sim C4A-C3A \\sim C5A-C4A \\sim C6A-C5A \\sim C6A-C1A with sigma of 0.02 C12B-C4B \\sim C4B-C8B with sigma of 0.04 C1A-C3A \\sim C2A-C4A \\sim C3A-C5A \\sim C4A-C6A \\sim C5A-C1A \\sim C6A-C2A with sigma of 0.04 C1A-C4A \\sim C2A-C5A \\sim C3A-C6A with sigma of 0.04 C4B-C13B \\sim C13B-C6B with sigma of 0.02 O3A-C15A \\sim O2A-C14A with sigma of 0.02 I312-Zn36 \\sim I412-Zn46 with sigma of 0.02 I401-Zn41 \\sim I301-Zn31 with sigma of 0.02 I311-Zn36 \\sim I411-Zn46 with sigma of 0.02 I402-Zn41 \\sim I302-Zn31 with sigma of 0.02 Zn41-N301 \\sim Zn31-N301 with sigma of 0.02 Zn36-N324 \\sim Zn46-N324 with sigma of 0.02 I312-I311 \\sim I412-I411 with sigma of 0.04 I312-N324 \\sim I412-N324 with sigma of 0.04 I311-N324 \\sim I411-N324 with sigma of 0.04 I307-Zn34 \\sim I407-Zn44 with sigma of 0.02 I308-Zn34 \\sim I408-Zn44 with sigma of 0.02 Zn34-N313 \\sim Zn44-N313 with sigma of 0.02 Zn34-N312 \\sim Zn44-N312 with sigma of 0.02 I307-I308 \\sim I407-I408 with sigma of 0.04 I307-N313 \\sim I407-N313 with sigma of 0.04 I307-N312 \\sim I407-N312 with sigma of 0.04 I308-N313 \\sim I408-N313 with sigma of 0.04 I308-N312 \\sim I408-N312 with sigma of 0.04 I401-I402 \\sim I301-I302 with sigma of 0.04 I401-N301 \\sim I301-N301 with sigma of 0.04 I402-N301 \\sim I302-N301 with sigma of 0.04 I309-Zn35 \\sim I409-Zn45 with sigma of 0.02 I310-Zn35 \\sim I410-Zn45 with sigma of 0.02 Zn35-N319 \\sim Zn45-N319 with sigma of 0.02 Zn35-N318 \\sim Zn45-N318 with sigma of 0.02 I309-I310 \\sim I409-I410 with sigma of 0.04 I309-N319 \\sim I409-N319 with sigma of 0.04 I309-N318 \\sim I409-N318 with sigma of 0.04 I310-N319 \\sim I410-N319 with sigma of 0.04 I310-N318 \\sim I410-N318 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-N307 \\sim Zn42-N307 with sigma of 0.02 Zn32-N306 \\sim Zn42-N306 with sigma of 0.02 I303-I304 \\sim I403-I404 with sigma of 0.04 I303-N307 \\sim I403-N307 with sigma of 0.04 I303-N306 \\sim I403-N306 with sigma of 0.04 I304-N307 \\sim I404-N307 with sigma of 0.04 I304-N306 \\sim I404-N306 with sigma of 0.04 I306-Zn33 \\sim I406-Zn43 with sigma of 0.02 I305-Zn33 \\sim I405-Zn43 with sigma of 0.02 Zn33-N311 \\sim Zn43-N311 with sigma of 0.02 I306-I305 \\sim I406-I405 with sigma of 0.04 I306-N311 \\sim I406-N311 with sigma of 0.04 I305-N311 \\sim I405-N311 with sigma of 0.04 I509-Zn55 \\sim I409-Zn45 with sigma of 0.02 I510-Zn55 \\sim I310-Zn35 with sigma of 0.02 N317-C348 \\sim N317-C448 with sigma of 0.02 C345-C349 \\sim C345-C449 with sigma of 0.02 C348-C349 \\sim C448-C449 with sigma of 0.02 N317-C349 \\sim N317-C449 with sigma of 0.04 C345-C348 \\sim C345-C448 with sigma of 0.04 I511-Zn56 \\sim I512-Zn56 with sigma of 0.02 C4-C5 \\sim C5-C6 \\sim C6-C7 \\sim C7-C10 \\sim C10-C11 \\sim C11-C4 with sigma of 0.02 C4-C10 \\sim C6-C10 \\sim C5-C11 \\sim C5-C7 \\sim C7-C11 \\sim C4-C6 with sigma of 0.04 C12-C13 \\sim C13-C14 \\sim C14-C15 \\sim C15-C16 \\sim C16-C17 \\sim C17-C12 with sigma of 0.02 C12-C16 \\sim C14-C16 \\sim C13-C17 \\sim C13-C15 \\sim C15-C17 \\sim C12-C14 with sigma of 0.04 C3-C8 \\sim C8-C9 \\sim C9-C18 \\sim C18-C19 \\sim C19-C1C \\sim C1C-C3 with sigma of 0.02 C3-C19 \\sim C9-C19 \\sim C8-C1C \\sim C8-C18 \\sim C18-C1C \\sim C3-C9 with sigma of 0.04 3. Restrained planarity C6B, C5B, C4B, C13B with sigma of 0.1 O2B, C8B, C7B, C12B, O3B with sigma of 0.1 4. Uiso/Uaniso restraints and constraints C4B \\sim C5B \\sim C3B \\sim C7B \\sim C6B \\sim C13B \\sim C2B \\sim C12B \\sim C8B \\sim C1B \\sim O1B \\sim C11B \\sim O3B \\sim C9B \\sim O2B \\sim C10B \\sim C15B \\sim C14B: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A C12A \\sim O3A \\sim C15A \\sim C7A \\sim C11A \\sim C4A \\sim C8A \\sim C10A \\sim C3A \\sim C5A \\sim O2A \\sim C9A \\sim C2A \\sim C6A \\sim C13A \\sim C14A \\sim C1A \\sim O1A: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A I304 \\sim I404 \\sim Zn32 \\sim Zn42 \\sim I303 \\sim I403: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A C4 \\sim C5 \\sim C6 \\sim C7 \\sim C10 \\sim C11: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A C3 \\sim C8 \\sim C9 \\sim C18 \\sim C19 \\sim C1C: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A Uanis(C348) = Uanis(C448) = Uanis(C449) = Uanis(C349) 5. Rigid body (RIGU) restrains C4B, C5B, C3B, C7B, C6B, C13B, C2B, C12B, C8B, C1B, O1B, C11B, O3B, C9B, O2B, C10B, C15B, C14B with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 I404, I304, I403, I303, Zn42, Zn32 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C4, C5, C6, C7, C10, C11 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C12, C13, C14, C15, C16, C17 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C3, C8, C9, C18, C19, C1C with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 6. Others 1*[Sof(I303)+Sof(I304)+Sof(Zn32)]+1*[Sof(I403)+Sof(Zn42)+Sof(I404)]+1* [Sof(I504)+Sof(I503)+Sof(Zn52)]=1 with esd of 0.00001 Sof(I408)=Sof(Zn44)=Sof(I407)=1-FVAR(1) Sof(I307)=Sof(I308)=Sof(Zn34)=FVAR(1) Sof(I302)=Sof(Zn31)=Sof(I301)=1-FVAR(2) Sof(I401)=Sof(I402)=Sof(Zn41)=FVAR(2) Sof(I303)=Sof(I304)=Sof(Zn32)=FVAR(3) Sof(I403)=Sof(Zn42)=Sof(I404)=FVAR(4) Sof(I504)=Sof(I503)=Sof(Zn52)=FVAR(5) Sof(C449)=Sof(H449)=Sof(C448)=Sof(H448)=1-FVAR(6) Sof(C348)=Sof(H348)=Sof(C349)=Sof(H349)=FVAR(6) Fixed Sof: I312(0.49231) I309(0.58038) I306(0.38176) I311(0.49231) I310(0.58038) I305(0.38176) Zn36(0.49231) Zn33(0.38176) Zn35(0.58038) O3A(0.57228) O2A(0.57228) O1A(0.57228) H1AA(0.57228) C3A(0.57228) H3A(0.57228) C4A(0.57228) C7A(0.57228) C12A(0.57228) C1A(0.57228) H1A(0.57228) C6A(0.57228) H6A(0.57228) C8A(0.57228) C10A(0.57228) H10A(0.57228) C5A(0.57228) C9A(0.57228) H9A(0.57228) C2A(0.57228) H2A(0.57228) C11A(0.57228) H11A(0.57228) C15A(0.57228) H15A(0.57228) H15B(0.57228) H15C(0.57228) C13A(0.57228) H13A(0.57228) H13B(0.57228) I412(0.49102) Zn46(0.49102) I411(0.49102) I410(0.39407) I409(0.39407) Zn45(0.39407) I509(0.02554) I510(0.02554) Zn55(0.02554) I512(0.01667) Zn56(0.01667) I511(0.01667) I406(0.4617) Zn43(0.4617) I405(0.4617) I506(0.15655) I505(0.15655) Zn53(0.15655) C14A(0.57228) H14A(0.57228) H14B(0.57228) H14C(0.57228) C4B(0.19587) C5B(0.19587) C6B(0.19587) H6B(0.19587) C1B(0.19587) H1B(0.19587) C2B(0.19587) H2B(0.19587) C3B(0.19587) H3B(0.19587) C7B(0.19587) C12B(0.19587) C11B(0.19587) H11B(0.19587) C10B(0.19587) H10B(0.19587) C9B(0.19587) H9B(0.19587) C8B(0.19587) O3B(0.19587) C15B(0.19587) H15D(0.19587) H15E(0.19587) H15F(0.19587) C4(0.18468) H4A(0.18468) H4B(0.18468) C5(0.18468) H5A(0.18468) H5B(0.18468) C6(0.18468) H6C(0.18468) H6D(0.18468) C7(0.18468) H7A(0.18468) H7B(0.18468) C10(0.18468) H10C(0.18468) H10D(0.18468) C11(0.18468) H11C(0.18468) H11D(0.18468) O2B(0.19587) C12(0.24188) H12A(0.24188) H12B(0.24188) C13(0.24188) H13E(0.24188) H13F(0.24188) C14(0.24188) H14G(0.24188) H14H(0.24188) C15(0.24188) H15G(0.24188) H15H(0.24188) C16(0.24188) H16A(0.24188) H16B(0.24188) C17(0.24188) H17A(0.24188) H17B(0.24188) O1B(0.19587) H1BA(0.19587) C13B(0.19587) H13C(0.19587) H13D(0.19587) C3(0.22312) H3C(0.22312) H3D(0.22312) C8(0.22312) H8A(0.22312) H8B(0.22312) C9(0.22312) H9C(0.22312) H9D(0.22312) C18(0.22312) H18A(0.22312) H18B(0.22312) C19(0.22312) H19A(0.22312) H19B(0.22312) C1C(0.22312) H1CA(0.22312) H1CB(0.22312) C14B(0.19587) H14D(0.19587) H14E(0.19587) H14F(0.19587) Fixed Uiso: I504(0.08) I503(0.08) Zn52(0.08) I509(0.08) I510(0.08) Zn55(0.08) I512(0.08) Zn56(0.08) I511(0.08) C12(0.08) C13(0.08) C14(0.08) C15(0.08) C16(0.08) C17(0.08) 7.a Secondary CH2 refined with riding coordinates: C13A(H13A,H13B), C4(H4A,H4B), C5(H5A,H5B), C6(H6C,H6D), C7(H7A,H7B), C10(H10C, H10D), C11(H11C,H11D), C12(H12A,H12B), C13(H13E,H13F), C14(H14G,H14H), C15(H15G,H15H), C16(H16A,H16B), C17(H17A,H17B), C13B(H13C,H13D), C3(H3C,H3D), C8(H8A,H8B), C9(H9C,H9D), C18(H18A,H18B), C19(H19A,H19B), C1C(H1CA,H1CB) 7.b Aromatic/amide H refined with riding coordinates: C323(H323), C338(H338), C331(H331), C333(H333), C302(H302), C337(H337), C301(H301), C319(H319), C322(H322), C310(H310), C330(H330), C335(H335), C320(H320), C346(H346), C313(H313), C336(H336), C367(H367), C371(H371), C328(H328), C340(H340), C368(H368), C359(H359), C332(H332), C369(H369), C355(H355), C372(H372), C317(H317), C312(H312), C341(H341), C329(H329), C351(H351), C366(H366), C358(H358), C311(H311), C364(H364), C356(H356), C318(H318), C347(H347), C350(H350), C314(H314), C305(H305), C365(H365), C3A(H3A), C304(H304), C315(H315), C353(H353), C1A(H1A), C6A(H6A), C354(H354), C10A(H10A), C348(H348), C9A(H9A), C2A(H2A), C349(H349), C11A(H11A), C449(H449), C448(H448), C6B(H6B), C1B(H1B), C2B(H2B), C3B(H3B), C11B(H11B), C10B(H10B), C9B(H9B) 7.c Fitted hexagon refined as free rotating group: C4B(C5B,C6B,C1B,C2B,C3B), C7B(C12B,C11B,C10B,C9B,C8B) 7.d Tetrahedral OH refined with riding coordinates: O1A(H1AA), O1B(H1BA) 7.e Idealised Me refined with everything fixed: C15A(H15A,H15B,H15C), C14A(H14A,H14B,H14C), C15B(H15D,H15E,H15F), C14B(H14D, H14E,H14F) ; _shelx_res_file ; TITL 2022ncs7052b_rc1_a.res in P2/n 2022ncs7052b_rc1.res created by SHELXL-2016/6 at 14:50:56 on 26-Jan-2024 REM Old TITL 2022ncs7052b_rc1_a.res in P2/n REM SHELXT solution in P2/n REM R1 0.462, Rweak 0.077, Alpha 0.090, Orientation as input REM Formula found by SHELXT: C2B N20 O4 Zn18 CELL 1.54184 31.5433 15.0035 34.4229 90 101.974 90 ZERR 4 0.0011 0.0003 0.0012 0 0.003 0 LATT 1 SYMM 0.5-X,+Y,0.5-Z SFAC C H I N O Zn UNIT 349.68 272.35 48 96 9.22 24 DFIX 1.43 O1B C13B O2B C14B O3B C15B SADI 0.04 C3B C7B C7B C5B SADI C2A C1A C3A C2A C4A C3A C5A C4A C6A C5A C6A C1A SADI 0.04 C12B C4B C4B C8B SADI 0.04 C1A C3A C2A C4A C3A C5A C4A C6A C5A C1A C6A C2A DANG 2.4 C15B C12B C8B C14B SADI 0.04 C1A C4A C2A C5A C3A C6A DFIX 1.5 C4B C7B DFIX 1.51 C13B C5B DFIX 1.39 C8A C7A C9A C8A C9A C10A C11A C10A C12A C11A C7A C12A DANG 2.4 C7A C9A C8A C10A C9A C11A C10A C12A C11A C7A C12A C8A FLAT C6B C5B C4B C13B FLAT O2B C8B C7B C12B O3B DFIX 1.51 C5A C13A DFIX 1.37 O2B C8B O3B C12B DFIX 1.5 C7A C4A SADI C4B C13B C13B C6B DANG 2.35 O3B C7B C7B O2B DFIX 1.43 O1A C13A DANG 2.4 0.02 C5B O1B SADI O3A C15A O2A C14A SIMU C4B C5B C3B C7B C6B C13B C2B C12B C8B C1B O1B C11B O3B C9B O2B C10B = C15B C14B RIGU C4B C5B C3B C7B C6B C13B C2B C12B C8B C1B O1B C11B O3B C9B O2B C10B = C15B C14B DFIX 1.37 O2A C8A DANG 2.4 0.02 C5A O1A SIMU C12A O3A C15A C7A C11A C4A C8A C10A C3A C5A O2A C9A C2A C6A C13A C14A = C1A O1A SADI I312 Zn36 I412 Zn46 SADI I401 Zn41 I301 Zn31 SADI I311 Zn36 I411 Zn46 SADI I402 Zn41 I302 Zn31 SADI Zn41 N301 Zn31 N301 SADI Zn36 N324 Zn46 N324 SADI 0.04 I312 I311 I412 I411 SADI 0.04 I312 N324 I412 N324 SADI 0.04 I311 N324 I411 N324 SADI I307 Zn34 I407 Zn44 SADI I308 Zn34 I408 Zn44 SADI Zn34 N313 Zn44 N313 SADI Zn34 N312 Zn44 N312 SADI 0.04 I307 I308 I407 I408 SADI 0.04 I307 N313 I407 N313 SADI 0.04 I307 N312 I407 N312 SADI 0.04 I308 N313 I408 N313 SADI 0.04 I308 N312 I408 N312 SADI 0.04 I401 I402 I301 I302 SADI 0.04 I401 N301 I301 N301 SADI 0.04 I402 N301 I302 N301 SADI I309 Zn35 I409 Zn45 SADI I310 Zn35 I410 Zn45 SADI Zn35 N319 Zn45 N319 SADI Zn35 N318 Zn45 N318 SADI 0.04 I309 I310 I409 I410 SADI 0.04 I309 N319 I409 N319 SADI 0.04 I309 N318 I409 N318 SADI 0.04 I310 N319 I410 N319 SADI 0.04 I310 N318 I410 N318 SADI I303 Zn32 I403 Zn42 SADI I304 Zn32 I404 Zn42 SADI Zn32 N307 Zn42 N307 SADI Zn32 N306 Zn42 N306 SADI 0.04 I303 I304 I403 I404 SADI 0.04 I303 N307 I403 N307 SADI 0.04 I303 N306 I403 N306 SADI 0.04 I304 N307 I404 N307 SADI 0.04 I304 N306 I404 N306 SADI I306 Zn33 I406 Zn43 SADI I305 Zn33 I405 Zn43 SADI Zn33 N311 Zn43 N311 SADI 0.04 I306 I305 I406 I405 SADI 0.04 I306 N311 I406 N311 SADI 0.04 I305 N311 I405 N311 SADI I509 Zn55 I409 Zn45 SADI I510 Zn55 I310 Zn35 SADI N317 C348 N317 C448 SADI C345 C349 C345 C449 SADI C348 C349 C448 C449 SADI 0.04 N317 C349 N317 C449 SADI 0.04 C345 C348 C345 C448 EADP C348 C448 C449 C349 SADI I511 Zn56 I512 Zn56 SIMU I304 I404 Zn32 Zn42 I303 I403 RIGU I404 I304 I403 I303 Zn42 Zn32 DFIX 1.54 C4 C5 C4 C11 C5 C6 C6 C7 C7 C10 C10 C11 DANG 2.54 C4 C6 C4 C10 C5 C7 C6 C10 C7 C11 SADI C4 C5 C5 C6 C6 C7 C7 C10 C10 C11 C11 C4 SADI 0.04 C4 C10 C6 C10 C5 C11 C5 C7 C7 C11 C4 C6 SIMU C4 C5 C6 C7 C10 C11 RIGU C4 C5 C6 C7 C10 C11 DFIX 1.54 C12 C13 C12 C17 C13 C14 C14 C15 C15 C16 C16 C17 DANG 2.54 C12 C14 C12 C16 C13 C15 C14 C16 C15 C17 SADI C12 C13 C13 C14 C14 C15 C15 C16 C16 C17 C17 C12 SADI 0.04 C12 C16 C14 C16 C13 C17 C13 C15 C15 C17 C12 C14 SIMU C12 C13 C14 C15 C16 C17 RIGU C12 C13 C14 C15 C16 C17 DFIX 1.54 C3 C8 C3 C1C C8 C9 C9 C18 C18 C19 C19 C1C DANG 2.54 C3 C9 C3 C19 C8 C18 C9 C19 C18 C1C SADI C3 C8 C8 C9 C9 C18 C18 C19 C19 C1C C1C C3 SADI 0.04 C3 C19 C9 C19 C8 C1C C8 C18 C18 C1C C3 C9 SIMU C3 C8 C9 C18 C19 C1C RIGU C3 C8 C9 C18 C19 C1C SUMP 1 0.00001 1 4 1 5 1 6 L.S. 10 0 0 PLAN 126 SIZE 0.07 0.12 0.15 TEMP -173(2) CONF FREE Zn56 C368 FREE Zn52 C323 FREE Zn55 C359 BIND N324 Zn56 BOND $H list 4 MORE -1 fmap 2 53 ACTA OMIT -3 1 5 OMIT 2 3 1 OMIT 3 1 3 OMIT 8 3 11 REM REM REM WGHT 0.140000 112.401100 FVAR 0.06492 0.62445 0.27033 0.48429 0.45488 0.06083 0.69344 PART 1 I307 3 0.382859 1.386747 0.737057 21.00000 0.05833 0.07533 = 0.12537 -0.04885 -0.01344 -0.00141 I312 3 0.583155 0.009876 0.360205 10.49231 0.24996 0.05177 = 0.12875 -0.01232 -0.07684 -0.00793 I309 3 0.705249 0.980824 0.510920 10.58038 0.09920 0.04145 = 0.09762 0.00990 0.03450 0.01137 I308 3 0.435452 1.476344 0.632055 21.00000 0.19413 0.06005 = 0.25303 0.05640 -0.14069 -0.02984 I306 3 0.104343 1.494413 0.366983 10.38176 0.13202 0.03569 = 0.06481 -0.00305 -0.04009 0.00774 PART 2 I401 3 -0.143802 0.100056 0.723211 31.00000 0.04779 0.07287 = 0.08376 0.02556 -0.01620 -0.00312 PART 1 I311 3 0.483601 0.179852 0.398724 10.49231 0.20884 0.16507 = 0.16086 0.02696 -0.00595 -0.06611 I310 3 0.801883 0.900927 0.617150 10.58038 0.09484 0.04212 = 0.12745 -0.01541 -0.00478 -0.00253 I303 3 0.173291 0.540683 0.495321 41.00000 0.54936 0.09228 = 0.24158 -0.09796 0.21046 -0.14360 I304 3 0.281672 0.547216 0.595933 41.00000 0.30519 0.07992 = 0.48923 0.09526 0.23898 0.08584 PART 2 I402 3 -0.067085 -0.000242 0.635124 31.00000 0.08581 0.01908 = 0.09855 -0.00277 -0.02194 0.00240 PART 1 I305 3 -0.002795 1.331762 0.400690 10.38176 0.08543 0.14129 = 0.08370 0.01765 0.02282 0.04705 ZN34 6 0.409519 1.357780 0.673768 21.00000 0.11790 0.04138 = 0.16670 -0.01526 -0.07559 0.00292 ZN36 6 0.550346 0.158698 0.369239 10.49231 0.14351 0.05134 = 0.09124 0.01187 -0.07618 -0.01262 ZN33 6 0.070185 1.347518 0.380905 10.38176 0.07538 0.05821 = 0.04946 -0.01701 -0.01608 0.01694 PART 2 ZN41 6 -0.103674 0.119280 0.667718 31.00000 0.05278 0.00870 = 0.08055 0.01039 -0.02780 -0.00111 PART 1 ZN32 6 0.207360 0.598426 0.562540 41.00000 0.29792 0.02209 = 0.24159 -0.00530 0.11804 0.00522 ZN35 6 0.727971 0.885424 0.572233 10.58038 0.08105 0.04428 = 0.08031 -0.00023 0.01939 0.00829 PART 0 N310 4 0.230430 1.190399 0.538633 11.00000 0.07415 0.02521 = 0.06978 -0.00534 -0.02251 0.00013 N313 4 0.457385 1.258174 0.686224 11.00000 0.06058 0.05747 = 0.08619 0.00606 -0.02584 -0.00216 N309 4 0.189818 1.057108 0.521465 11.00000 0.07392 0.03203 = 0.06717 -0.00726 -0.01679 -0.00315 N315 4 0.536986 0.976619 0.729207 11.00000 0.07390 0.05629 = 0.06900 0.00977 -0.00836 -0.00267 N303 4 0.017834 0.516079 0.721677 11.00000 0.08154 0.03551 = 0.07414 -0.00462 -0.02142 -0.00307 N308 4 0.250379 1.060314 0.576129 11.00000 0.07561 0.03610 = 0.06251 -0.00698 -0.02125 0.00194 N322 4 0.723467 0.296736 0.521219 11.00000 0.08596 0.04459 = 0.08221 0.01368 -0.02157 -0.00238 N304 4 0.074147 0.598943 0.702136 11.00000 0.08806 0.05845 = 0.06563 0.00872 -0.01625 -0.00346 N312 4 0.361278 1.284498 0.637799 11.00000 0.08450 0.02846 = 0.10302 -0.00903 -0.03414 0.01124 N314 4 0.567807 1.023537 0.675264 11.00000 0.07029 0.06317 = 0.07326 0.00656 0.00027 0.00871 N307 4 0.210368 0.735833 0.559039 11.00000 0.10454 0.04398 = 0.09089 -0.00396 -0.00019 -0.00018 N319 4 0.720164 0.750104 0.557464 11.00000 0.10489 0.05265 = 0.10057 -0.00120 0.01607 -0.00361 N302 4 0.048683 0.465726 0.667782 11.00000 0.09087 0.05396 = 0.07683 0.00445 -0.02078 -0.00168 N316 4 0.593556 0.893097 0.710898 11.00000 0.10111 0.05239 = 0.07594 0.01100 0.00306 0.01919 N305 4 0.045133 0.766025 0.820660 11.00000 0.08688 0.08040 = 0.06080 -0.00679 -0.00590 -0.01050 N320 4 0.687726 0.435534 0.505876 11.00000 0.08080 0.03270 = 0.10187 0.00662 -0.02463 -0.00062 N321 4 0.746326 0.422627 0.561903 11.00000 0.09315 0.05231 = 0.08960 0.01214 -0.01394 -0.00333 C321 1 0.214343 0.919039 0.555231 11.00000 0.07373 0.03767 = 0.06347 -0.01008 -0.00604 -0.01165 N311 4 0.114290 1.281244 0.422858 11.00000 0.11320 0.03709 = 0.07324 -0.01448 -0.04000 0.01441 N317 4 0.566203 0.734380 0.831073 11.00000 0.10945 0.05746 = 0.06998 -0.00004 -0.02676 0.00139 N323 4 0.851362 0.192752 0.623861 11.00000 0.09984 0.03763 = 0.11910 0.01117 -0.03409 -0.00913 C309 1 0.044936 0.649828 0.757204 11.00000 0.09592 0.04026 = 0.06322 0.00492 -0.01571 -0.00473 C342 1 0.541321 1.032348 0.699870 11.00000 0.06342 0.05551 = 0.06440 0.01026 -0.00985 0.00881 N301 4 -0.058239 0.226062 0.680969 11.00000 0.08517 0.08076 = 0.09918 -0.01048 -0.01865 0.01164 N324 4 0.601893 0.218443 0.408993 11.00000 0.09768 0.04445 = 0.09894 0.01727 -0.01990 -0.00089 C326 1 0.254605 1.143798 0.567780 11.00000 0.06206 0.03447 = 0.06232 -0.01100 -0.01339 -0.00338 C325 1 0.197355 1.142918 0.517043 11.00000 0.07092 0.04114 = 0.06533 0.00064 -0.01294 0.00335 N306 4 0.161551 0.578799 0.597008 11.00000 0.13900 0.03734 = 0.09528 0.00327 0.02307 0.01456 C327 1 0.168328 1.191091 0.485184 11.00000 0.07757 0.03591 = 0.06774 -0.00640 -0.02273 0.00464 C324 1 0.218224 1.018040 0.550912 11.00000 0.08103 0.03273 = 0.06248 -0.00254 -0.00767 0.00569 C343 1 0.565517 0.906495 0.733596 11.00000 0.06856 0.05171 = 0.07041 0.00708 -0.00543 0.00501 C345 1 0.565579 0.846222 0.766207 11.00000 0.07708 0.05716 = 0.07559 0.01349 -0.01005 0.00534 C306 1 0.021552 0.458677 0.692578 11.00000 0.08607 0.05328 = 0.07114 0.00708 -0.01971 0.00964 C339 1 0.513532 1.113390 0.695796 11.00000 0.06551 0.05461 = 0.06479 0.00274 -0.00696 0.00576 C334 1 0.291512 1.195002 0.592652 11.00000 0.08170 0.02011 = 0.07947 -0.01228 -0.01828 -0.00242 C307 1 0.045339 0.584558 0.724301 11.00000 0.08523 0.04753 = 0.05868 0.00250 -0.01639 0.00262 C323 1 0.233920 0.781294 0.587997 11.00000 0.10696 0.04030 = 0.08027 0.00139 -0.01334 0.00004 AFIX 43 H323 2 0.249482 0.750160 0.610523 11.00000 -1.20000 AFIX 0 C303 1 -0.004713 0.377090 0.689025 11.00000 0.07968 0.04255 = 0.08568 -0.00700 -0.02462 -0.00365 N318 4 0.680154 0.904402 0.604404 11.00000 0.12360 0.07538 = 0.10379 0.01237 0.02702 0.02288 C361 1 0.748325 0.336677 0.551210 11.00000 0.09318 0.02853 = 0.09480 0.01782 -0.00724 -0.00015 C362 1 0.692484 0.348889 0.500093 11.00000 0.08748 0.05629 = 0.09209 0.02606 -0.01306 0.00050 C338 1 0.490810 1.135526 0.723827 11.00000 0.07966 0.04652 = 0.09287 0.01645 -0.00561 0.00543 AFIX 43 H338 2 0.494184 1.100723 0.747325 11.00000 -1.20000 AFIX 0 C331 1 0.176289 1.276918 0.474695 11.00000 0.09049 0.05023 = 0.07536 -0.00222 -0.02569 0.00571 AFIX 43 H331 2 0.200853 1.308062 0.488984 11.00000 -1.20000 AFIX 0 C333 1 0.319268 1.151518 0.623142 11.00000 0.09699 0.03992 = 0.09549 0.00536 -0.03649 -0.00321 AFIX 43 H333 2 0.315079 1.090524 0.628732 11.00000 -1.20000 AFIX 0 C352 1 0.623094 0.936170 0.654329 11.00000 0.10335 0.06245 = 0.08531 0.00587 0.01141 0.01942 C370 1 0.661740 0.302190 0.467910 11.00000 0.09288 0.04669 = 0.09413 0.01604 -0.02385 -0.00213 C302 1 -0.031817 0.360064 0.715275 11.00000 0.11004 0.06242 = 0.07524 -0.00982 -0.02968 -0.01278 AFIX 43 H302 2 -0.032560 0.399298 0.736784 11.00000 -1.20000 AFIX 0 C357 1 0.715444 0.566584 0.544122 11.00000 0.07780 0.04520 = 0.09012 0.00909 -0.00227 0.00558 C316 1 0.104258 0.553143 0.647198 11.00000 0.08808 0.05282 = 0.08207 -0.00142 -0.01092 -0.00185 C337 1 0.462958 1.207319 0.718992 11.00000 0.07232 0.06324 = 0.07780 -0.00796 -0.00883 -0.00159 AFIX 43 H337 2 0.447472 1.221034 0.739139 11.00000 -1.20000 AFIX 0 C301 1 -0.058592 0.282122 0.709198 11.00000 0.09410 0.04758 = 0.09002 0.00530 -0.01921 0.00464 AFIX 43 H301 2 -0.077518 0.271286 0.726849 11.00000 -1.20000 AFIX 0 C360 1 0.715431 0.469045 0.536343 11.00000 0.10098 0.03571 = 0.09045 0.00523 -0.00054 -0.00851 C344 1 0.592882 0.952462 0.682015 11.00000 0.10495 0.06199 = 0.06838 -0.00196 -0.00292 0.01696 C319 1 0.189141 0.779328 0.528501 11.00000 0.11709 0.03761 = 0.08403 -0.01339 -0.00354 -0.01937 AFIX 43 H319 2 0.173077 0.745929 0.506943 11.00000 -1.20000 AFIX 0 C322 1 0.237024 0.873175 0.587051 11.00000 0.09474 0.05211 = 0.08699 -0.00163 -0.01165 0.00366 AFIX 43 H322 2 0.254848 0.904162 0.608438 11.00000 -1.20000 AFIX 0 C363 1 0.784244 0.283753 0.576650 11.00000 0.08307 0.05583 = 0.08405 0.01412 -0.03502 -0.00196 C308 1 0.074147 0.536953 0.673794 11.00000 0.08711 0.06009 = 0.06426 -0.00171 -0.01017 0.00671 C310 1 0.017572 0.640498 0.782344 11.00000 0.10923 0.08107 = 0.07304 -0.01861 0.00051 -0.02982 AFIX 43 H310 2 -0.003082 0.593550 0.778047 11.00000 -1.20000 AFIX 0 C330 1 0.148794 1.317829 0.443571 11.00000 0.10871 0.04354 = 0.08273 -0.01271 -0.01709 0.00063 AFIX 43 H330 2 0.155588 1.376789 0.436853 11.00000 -1.20000 AFIX 0 C335 1 0.299799 1.279421 0.584450 11.00000 0.08817 0.04159 = 0.10091 0.00555 -0.04670 0.00800 AFIX 43 H335 2 0.281736 1.308884 0.562725 11.00000 -1.20000 AFIX 0 C320 1 0.188485 0.870034 0.525466 11.00000 0.11499 0.03910 = 0.08020 -0.00234 -0.01246 0.00185 AFIX 43 H320 2 0.170660 0.898815 0.503396 11.00000 -1.20000 AFIX 0 C346 1 0.531780 0.838646 0.784659 11.00000 0.09503 0.07873 = 0.12313 0.03474 -0.00494 0.01528 AFIX 43 H346 2 0.506095 0.871508 0.774640 11.00000 -1.20000 AFIX 0 C313 1 0.068756 0.726658 0.760346 11.00000 0.07715 0.07608 = 0.10463 -0.02284 0.00132 -0.01499 AFIX 43 H313 2 0.085262 0.741430 0.741095 11.00000 -1.20000 AFIX 0 C336 1 0.334932 1.324898 0.607638 11.00000 0.08667 0.04354 = 0.12897 -0.00566 -0.03255 -0.00354 AFIX 43 H336 2 0.340049 1.385342 0.601788 11.00000 -1.20000 AFIX 0 C367 1 0.790420 0.196442 0.571048 11.00000 0.08842 0.04305 = 0.11779 -0.00377 -0.02236 0.00103 AFIX 43 H367 2 0.771738 0.165352 0.550246 11.00000 -1.20000 AFIX 0 C371 1 0.665199 0.214532 0.459227 11.00000 0.11314 0.03801 = 0.10423 0.01720 -0.03044 0.00712 AFIX 43 H371 2 0.689025 0.181121 0.473422 11.00000 -1.20000 AFIX 0 C328 1 0.131519 1.151286 0.463179 11.00000 0.10100 0.03274 = 0.11588 0.00756 -0.06348 -0.00370 AFIX 43 H328 2 0.124434 1.091645 0.468583 11.00000 -1.20000 AFIX 0 C340 1 0.509304 1.167064 0.663779 11.00000 0.10076 0.07134 = 0.09574 0.01822 0.01877 0.01900 AFIX 43 H340 2 0.525844 1.155172 0.644231 11.00000 -1.20000 AFIX 0 C368 1 0.598297 0.303726 0.416461 11.00000 0.11464 0.03717 = 0.12988 0.01858 -0.05447 0.00708 AFIX 43 H368 2 0.574120 0.334943 0.401528 11.00000 -1.20000 AFIX 0 C359 1 0.694959 0.719752 0.525635 11.00000 0.09401 0.04959 = 0.10425 0.01848 0.00391 0.02496 AFIX 43 H359 2 0.678125 0.760003 0.507396 11.00000 -1.20000 AFIX 0 PART 1 O3A 5 0.255011 0.970283 0.684905 10.57228 0.12860 0.05987 = 0.06656 0.01203 0.00753 0.04697 PART 0 C332 1 0.353448 1.199757 0.645333 11.00000 0.10467 0.05152 = 0.09076 -0.00574 -0.04426 -0.00150 AFIX 43 H332 2 0.372104 1.170945 0.666887 11.00000 -1.20000 AFIX 0 C369 1 0.627633 0.351562 0.444879 11.00000 0.10795 0.04495 = 0.12594 0.01182 -0.04526 -0.00010 AFIX 43 H369 2 0.624720 0.413882 0.448450 11.00000 -1.20000 AFIX 0 C355 1 0.742052 0.693181 0.583593 11.00000 0.12438 0.06926 = 0.09670 0.00295 -0.02577 0.00767 AFIX 43 H355 2 0.759135 0.715803 0.607575 11.00000 -1.20000 AFIX 0 PART 1 O2A 5 0.391652 0.926214 0.766220 10.57228 0.07755 0.06805 = 0.10832 -0.02614 0.02985 -0.02437 PART 0 C372 1 0.635597 0.173913 0.430935 11.00000 0.11163 0.05326 = 0.08640 0.00648 -0.03449 -0.00593 AFIX 43 H372 2 0.638582 0.112023 0.426323 11.00000 -1.20000 AFIX 0 C317 1 0.139559 0.605604 0.657924 11.00000 0.14502 0.10414 = 0.10239 -0.04024 0.03822 -0.02855 AFIX 43 H317 2 0.145485 0.634122 0.683111 11.00000 -1.20000 AFIX 0 C312 1 0.068182 0.782635 0.792484 11.00000 0.09528 0.06668 = 0.12059 -0.03080 -0.04580 -0.00546 AFIX 43 H312 2 0.084993 0.835636 0.794729 11.00000 -1.20000 AFIX 0 C341 1 0.481165 1.239511 0.658863 11.00000 0.09886 0.07281 = 0.10677 0.03213 0.02119 0.02713 AFIX 43 H341 2 0.478666 1.276218 0.636012 11.00000 -1.20000 AFIX 0 C329 1 0.105165 1.198973 0.433297 11.00000 0.10440 0.06270 = 0.11819 0.01370 -0.04927 0.00455 AFIX 43 H329 2 0.079194 1.171780 0.419459 11.00000 -1.20000 AFIX 0 C351 1 0.618224 0.978593 0.618133 11.00000 0.11719 0.07390 = 0.11213 0.03695 0.02546 0.02733 AFIX 43 H351 2 0.596030 1.021661 0.610245 11.00000 -1.20000 AFIX 0 C366 1 0.824247 0.151662 0.595786 11.00000 0.08429 0.06490 = 0.10283 0.00834 -0.03982 0.01118 AFIX 43 H366 2 0.827681 0.089520 0.592130 11.00000 -1.20000 AFIX 0 C358 1 0.692282 0.625914 0.517735 11.00000 0.10440 0.05710 = 0.09561 0.00645 -0.01401 -0.00682 AFIX 43 H358 2 0.674254 0.604640 0.493948 11.00000 -1.20000 AFIX 0 C311 1 0.018784 0.698050 0.814555 11.00000 0.12689 0.06632 = 0.08670 -0.01612 0.01014 -0.03725 AFIX 43 H311 2 0.000013 0.687391 0.832362 11.00000 -1.20000 AFIX 0 C364 1 0.811755 0.328860 0.607000 11.00000 0.15504 0.02254 = 0.16083 -0.00541 -0.09344 0.01900 AFIX 43 H364 2 0.808040 0.389882 0.612862 11.00000 -1.20000 AFIX 0 C356 1 0.740975 0.603672 0.577367 11.00000 0.13262 0.04367 = 0.11363 0.00489 -0.02223 -0.01589 AFIX 43 H356 2 0.758289 0.565897 0.596460 11.00000 -1.20000 AFIX 0 C318 1 0.166901 0.617205 0.631786 11.00000 0.15260 0.08152 = 0.12324 -0.03328 0.04019 -0.03991 AFIX 43 H318 2 0.191151 0.655536 0.639561 11.00000 -1.20000 AFIX 0 C347 1 0.533275 0.784040 0.818043 11.00000 0.10433 0.09313 = 0.12254 0.04930 0.00672 -0.00280 AFIX 43 H347 2 0.509565 0.783912 0.831140 11.00000 -1.20000 AFIX 0 C350 1 0.646381 0.957156 0.593435 11.00000 0.14972 0.10565 = 0.10405 0.02882 0.06231 0.02344 AFIX 43 H350 2 0.641053 0.981653 0.567425 11.00000 -1.20000 AFIX 0 C314 1 0.125296 0.526993 0.586552 11.00000 0.12544 0.08365 = 0.10010 -0.01448 0.00643 -0.01460 AFIX 43 H314 2 0.118903 0.500982 0.560836 11.00000 -1.20000 AFIX 0 C305 1 -0.033895 0.240872 0.656085 11.00000 0.15398 0.06282 = 0.16011 -0.05542 -0.01473 -0.02730 AFIX 43 H305 2 -0.035087 0.201012 0.634442 11.00000 -1.20000 AFIX 0 C365 1 0.845217 0.276838 0.628049 11.00000 0.14668 0.05644 = 0.14531 0.00212 -0.09321 -0.00783 AFIX 43 H365 2 0.865911 0.306623 0.647763 11.00000 -1.20000 AFIX 0 PART 1 O1A 5 0.290490 0.761328 0.806520 10.57228 0.07775 0.09229 = 0.11671 0.05544 -0.00068 0.01237 AFIX 83 H1AA 2 0.304100 0.758250 0.830199 10.57228 -1.50000 AFIX 0 C3A 1 0.324911 0.827854 0.678178 10.57228 0.04672 0.02824 = 0.09590 -0.00071 -0.02371 0.00569 AFIX 43 H3A 2 0.328815 0.871642 0.659296 10.57228 -1.20000 AFIX 0 PART 0 C304 1 -0.003767 0.318560 0.659968 11.00000 0.13737 0.09321 = 0.11985 -0.04439 0.03226 -0.03510 AFIX 43 H304 2 0.015474 0.326156 0.642338 11.00000 -1.20000 AFIX 0 C315 1 0.098960 0.511946 0.610901 11.00000 0.14576 0.10190 = 0.09601 -0.02396 0.03918 -0.01899 AFIX 43 H315 2 0.075607 0.471399 0.603130 11.00000 -1.20000 AFIX 0 C353 1 0.657172 0.873937 0.662971 11.00000 0.18841 0.12925 = 0.11743 0.06249 0.05604 0.08997 AFIX 43 H353 2 0.661526 0.840559 0.686924 11.00000 -1.20000 AFIX 0 PART 1 C4A 1 0.319846 0.854344 0.715956 10.57228 0.07709 0.01702 = 0.09642 0.00356 0.01517 0.00139 C7A 1 0.323807 0.951545 0.725790 10.57228 0.10070 0.03017 = 0.06735 0.00613 0.02117 0.00501 C12A 1 0.290551 1.009732 0.709226 10.57228 0.13243 0.03461 = 0.07721 0.01200 0.03803 0.01284 C1A 1 0.317729 0.674434 0.695494 10.57228 0.06084 0.03583 = 0.11932 -0.01816 -0.04202 0.00209 AFIX 43 H1A 2 0.316392 0.613094 0.688500 10.57228 -1.20000 AFIX 0 C6A 1 0.313131 0.700533 0.733219 10.57228 0.05415 0.03588 = 0.14952 0.02910 -0.02761 -0.00427 AFIX 43 H6A 2 0.308926 0.656233 0.751775 10.57228 -1.20000 AFIX 0 C8A 1 0.360610 0.986650 0.751292 10.57228 0.11325 0.03958 = 0.08076 -0.00897 0.03985 -0.02091 PART 0 C354 1 0.683610 0.861680 0.637304 11.00000 0.17805 0.14370 = 0.14199 0.05257 0.08298 0.09588 AFIX 43 H354 2 0.706162 0.818905 0.643909 11.00000 -1.20000 AFIX 0 PART 1 C10A 1 0.331941 1.134020 0.742103 10.57228 0.18467 0.04207 = 0.09189 -0.00745 0.06380 -0.01143 AFIX 43 H10A 2 0.334698 1.196089 0.747490 10.57228 -1.20000 AFIX 0 C348 1 0.603253 0.749901 0.817191 71.00000 0.08754 0.11159 = 0.11789 0.05861 0.01730 0.03107 AFIX 43 H348 2 0.629711 0.724784 0.831126 71.00000 -1.20000 AFIX 0 C5A 1 0.314534 0.790244 0.744543 10.57228 0.06174 0.03671 = 0.11624 0.00412 -0.00882 -0.00009 C9A 1 0.364711 1.077013 0.758425 10.57228 0.14732 0.04917 = 0.10159 -0.02303 0.06765 -0.02089 AFIX 43 H9A 2 0.390431 1.099845 0.774764 10.57228 -1.20000 AFIX 0 C2A 1 0.324284 0.738373 0.668064 10.57228 0.05372 0.06643 = 0.09769 -0.02887 -0.01834 0.00543 AFIX 43 H2A 2 0.328305 0.720812 0.642559 10.57228 -1.20000 AFIX 0 C349 1 0.603671 0.800501 0.783816 71.00000 0.08754 0.11159 = 0.11789 0.05861 0.01730 0.03107 AFIX 43 H349 2 0.628987 0.804371 0.773015 71.00000 -1.20000 AFIX 0 C11A 1 0.294861 1.101012 0.717779 10.57228 0.16288 0.05715 = 0.07787 0.01529 0.04991 0.02164 AFIX 43 H11A 2 0.272034 1.140612 0.706728 10.57228 -1.20000 AFIX 0 C15A 1 0.216296 1.021607 0.670496 10.57228 0.14974 0.12463 = 0.09172 0.04158 0.05005 0.06969 AFIX 131 H15A 2 0.222853 1.070222 0.653659 10.57228 -1.50000 H15B 2 0.205746 1.046475 0.693058 10.57228 -1.50000 H15C 2 0.193976 0.983008 0.654976 10.57228 -1.50000 AFIX 0 C13A 1 0.311385 0.821816 0.785595 10.57228 0.11213 0.04033 = 0.12426 0.02382 -0.00050 -0.01542 AFIX 23 H13A 2 0.340990 0.833005 0.801178 10.57228 -1.20000 H13B 2 0.295487 0.879115 0.783123 10.57228 -1.20000 AFIX 0 PART 2 I412 3 0.586165 0.005220 0.348013 10.49102 0.08841 0.04272 = 0.07836 -0.00770 -0.03059 -0.00799 ZN46 6 0.555617 0.149592 0.369485 10.49102 0.07707 0.05751 = 0.07736 0.01887 0.01006 -0.00577 I411 3 0.486402 0.162564 0.395472 10.49102 0.08565 0.12264 = 0.07894 -0.00734 0.02045 -0.03330 I408 3 0.439302 1.464646 0.629261 -21.00000 0.07004 0.04350 = 0.16182 0.04131 -0.00037 -0.00069 ZN44 6 0.411109 1.353362 0.673697 -21.00000 0.03942 0.03786 = 0.08709 -0.00073 -0.01160 0.00533 I407 3 0.378556 1.400204 0.729309 -21.00000 0.19232 0.12183 = 0.24490 -0.09610 -0.07813 0.04527 PART 1 I302 3 -0.064893 0.016907 0.625586 -31.00000 0.16035 0.07226 = 0.34959 -0.06301 -0.05815 0.00877 ZN31 6 -0.101243 0.128794 0.663585 -31.00000 0.12641 0.05891 = 0.16959 0.01834 -0.06451 -0.00804 I301 3 -0.132118 0.098438 0.723897 -31.00000 0.13610 0.12185 = 0.20520 0.08404 -0.07794 -0.03536 PART 2 I410 3 0.791092 0.926585 0.603662 10.39407 0.24422 0.10091 = 0.44258 -0.07876 0.18580 -0.06339 I409 3 0.685512 0.969199 0.498205 10.39407 0.33081 0.07117 = 0.22454 0.05937 0.17644 0.07579 ZN45 6 0.716830 0.887883 0.562359 10.39407 0.25857 0.03607 = 0.25956 -0.01404 0.13641 -0.00845 I403 3 0.172312 0.534374 0.493089 51.00000 0.13753 0.05675 = 0.07416 -0.03466 0.03607 -0.04051 ZN42 6 0.205181 0.595849 0.561040 51.00000 0.08589 0.03432 = 0.06612 -0.01142 0.02026 -0.01026 I404 3 0.276686 0.536435 0.599807 51.00000 0.08146 0.02641 = 0.13456 -0.01135 0.01270 0.00442 PART 3 I504 3 0.306943 0.592177 0.624696 61.00000 10.08000 I503 3 0.209468 0.514228 0.520817 61.00000 10.08000 ZN52 6 0.235627 0.611116 0.581749 61.00000 10.08000 I509 3 0.637389 0.937582 0.475490 10.02554 10.08000 I510 3 0.757968 0.959273 0.564601 10.02554 10.08000 ZN55 6 0.684408 0.886820 0.540304 10.02554 10.08000 I512 3 0.553538 0.018208 0.384685 10.01667 10.08000 ZN56 6 0.539137 0.193105 0.392547 10.01667 10.08000 I511 3 0.461897 0.243499 0.406767 10.01667 10.08000 PART 2 I406 3 0.110836 1.484242 0.357167 10.46170 0.32958 0.04704 = 0.11559 -0.00017 -0.08802 -0.01750 ZN43 6 0.074104 1.348498 0.378819 10.46170 0.16413 0.04889 = 0.08070 -0.00527 -0.06710 0.03806 I405 3 0.002644 1.347163 0.400796 10.46170 0.20692 0.25018 = 0.08442 0.00225 -0.02695 0.15958 PART 3 I506 3 0.087209 1.491364 0.376652 10.15655 0.27277 0.05169 = 0.11298 0.00116 -0.11470 0.01773 I505 3 -0.016090 1.303090 0.398114 10.15655 0.20292 0.15736 = 0.29078 0.00834 -0.03859 0.01785 ZN53 6 0.059150 1.337259 0.375546 10.15655 0.13215 0.09126 = 0.16772 -0.06395 -0.07236 0.01706 PART 1 C14A 1 0.429585 0.958916 0.793060 10.57228 0.07807 0.10658 = 0.21370 -0.04733 0.01762 -0.04393 AFIX 131 H14A 2 0.448058 0.990709 0.778017 10.57228 -1.50000 H14B 2 0.445685 0.908690 0.807211 10.57228 -1.50000 H14C 2 0.420868 0.999639 0.812245 10.57228 -1.50000 AFIX 0 PART 2 C449 1 0.578471 0.756311 0.765328 -71.00000 0.08754 0.11159 = 0.11789 0.05861 0.01730 0.03107 AFIX 43 H449 2 0.586945 0.732890 0.742449 -71.00000 -1.20000 AFIX 0 C448 1 0.578690 0.702678 0.797890 -71.00000 0.08754 0.11159 = 0.11789 0.05861 0.01730 0.03107 AFIX 43 H448 2 0.587710 0.642374 0.797279 -71.00000 -1.20000 AFIX 66 PART -1 C4B 1 0.735313 0.748381 0.755674 10.19587 0.09190 0.27925 = 0.09368 0.06970 -0.04995 -0.00716 C5B 1 0.758945 0.738218 0.726076 10.19587 0.09197 0.27975 = 0.10920 0.06676 -0.03854 -0.02304 C6B 1 0.779623 0.811263 0.713474 10.19587 0.08358 0.28535 = 0.12121 0.06570 -0.04389 -0.02803 AFIX 43 H6B 2 0.795774 0.804318 0.693245 10.19587 -1.20000 AFIX 65 C1B 1 0.776670 0.894471 0.730470 10.19587 0.07873 0.28778 = 0.11430 0.05806 -0.04982 -0.04615 AFIX 43 H1B 2 0.790803 0.944393 0.721857 10.19587 -1.20000 AFIX 65 C2B 1 0.753039 0.904634 0.760068 10.19587 0.08064 0.28817 = 0.09721 0.05645 -0.06258 -0.03967 AFIX 43 H2B 2 0.751020 0.961503 0.771684 10.19587 -1.20000 AFIX 65 C3B 1 0.732360 0.831590 0.772671 10.19587 0.07036 0.28171 = 0.09407 0.06104 -0.05632 -0.02667 AFIX 43 H3B 2 0.716209 0.838536 0.792900 10.19587 -1.20000 AFIX 66 C7B 1 0.722535 0.666880 0.775234 10.19587 0.12886 0.26864 = 0.10514 0.05999 -0.00777 0.00285 C12B 1 0.684700 0.623801 0.756741 10.19587 0.14396 0.26144 = 0.11895 0.05805 -0.01425 -0.00652 C11B 1 0.675970 0.538210 0.768408 10.19587 0.15252 0.26198 = 0.10516 0.05614 0.00016 -0.00229 AFIX 43 H11B 2 0.650112 0.508767 0.755768 10.19587 -1.20000 AFIX 65 C10B 1 0.705076 0.495697 0.798568 10.19587 0.15777 0.26584 = 0.09807 0.05723 0.00758 0.00338 AFIX 43 H10B 2 0.699109 0.437199 0.806542 10.19587 -1.20000 AFIX 65 C9B 1 0.742912 0.538775 0.817061 10.19587 0.14876 0.25653 = 0.08503 0.04605 0.01290 0.01657 AFIX 43 H9B 2 0.762804 0.509719 0.837674 10.19587 -1.20000 AFIX 65 C8B 1 0.751642 0.624366 0.805395 10.19587 0.14079 0.25006 = 0.08427 0.04257 -0.00138 0.01821 AFIX 0 O3B 5 0.660301 0.674929 0.727019 10.19587 0.16585 0.25335 = 0.13338 0.05680 -0.03427 -0.00961 C15B 1 0.638861 0.630908 0.691387 10.19587 0.22553 0.24897 = 0.15181 0.05318 -0.06288 -0.00813 AFIX 131 H15D 2 0.626191 0.675512 0.671555 10.19587 -1.50000 H15E 2 0.615872 0.592432 0.697244 10.19587 -1.50000 H15F 2 0.659859 0.594679 0.680996 10.19587 -1.50000 AFIX 0 PART -2 C4 1 0.562504 0.429764 0.688921 10.18468 0.09880 0.23800 = 0.12373 0.02903 0.04103 -0.00500 AFIX 23 H4A 2 0.541411 0.431383 0.706570 10.18468 -1.20000 H4B 2 0.547498 0.405825 0.662888 10.18468 -1.20000 AFIX 0 C5 1 0.578322 0.524875 0.683355 10.18468 0.09207 0.23396 = 0.13315 0.02502 0.04231 -0.00040 AFIX 23 H5A 2 0.553136 0.563756 0.673072 10.18468 -1.20000 H5B 2 0.597149 0.524352 0.663647 10.18468 -1.20000 AFIX 0 C6 1 0.603745 0.562234 0.723005 10.18468 0.09151 0.23355 = 0.13516 0.02033 0.04323 0.00421 AFIX 23 H6C 2 0.614988 0.622120 0.718490 10.18468 -1.20000 H6D 2 0.583940 0.568729 0.741688 10.18468 -1.20000 AFIX 0 C7 1 0.641690 0.501731 0.741663 10.18468 0.09155 0.23158 = 0.12631 0.02501 0.04799 0.00166 AFIX 23 H7A 2 0.663938 0.503775 0.725189 10.18468 -1.20000 H7B 2 0.655015 0.524770 0.768354 10.18468 -1.20000 AFIX 0 C10 1 0.627867 0.404861 0.745437 10.18468 0.10286 0.23397 = 0.11724 0.02786 0.04011 -0.00619 AFIX 23 H10C 2 0.611181 0.400860 0.766767 10.18468 -1.20000 H10D 2 0.654094 0.367437 0.753310 10.18468 -1.20000 AFIX 0 C11 1 0.600199 0.367898 0.706899 10.18468 0.09895 0.23770 = 0.10897 0.04071 0.03888 -0.01160 AFIX 23 H11C 2 0.588455 0.309079 0.712353 10.18468 -1.20000 H11D 2 0.618798 0.358952 0.687327 10.18468 -1.20000 AFIX 0 PART -1 O2B 5 0.788840 0.667579 0.822744 10.19587 0.15078 0.23704 = 0.08600 -0.00256 -0.00375 0.02867 PART 0 C12 1 0.173295 1.319042 0.594838 10.24188 10.08000 AFIX 23 H12A 2 0.167231 1.381693 0.600890 10.24188 -1.20000 H12B 2 0.190830 1.319328 0.574087 10.24188 -1.20000 AFIX 0 C13 1 0.199196 1.273994 0.632517 10.24188 10.08000 AFIX 23 H13E 2 0.225528 1.309412 0.643151 10.24188 -1.20000 H13F 2 0.208438 1.213872 0.625800 10.24188 -1.20000 AFIX 0 C14 1 0.171515 1.266119 0.664346 10.24188 10.08000 AFIX 23 H14G 2 0.188180 1.233911 0.687686 10.24188 -1.20000 H14H 2 0.164993 1.326513 0.673108 10.24188 -1.20000 AFIX 0 C15 1 0.128922 1.216510 0.648464 10.24188 10.08000 AFIX 23 H15G 2 0.111330 1.215391 0.669165 10.24188 -1.20000 H15H 2 0.135350 1.154136 0.642280 10.24188 -1.20000 AFIX 0 C16 1 0.102915 1.261522 0.610905 10.24188 10.08000 AFIX 23 H16A 2 0.093438 1.321370 0.617737 10.24188 -1.20000 H16B 2 0.076718 1.225761 0.600205 10.24188 -1.20000 AFIX 0 C17 1 0.130450 1.270385 0.579150 10.24188 10.08000 AFIX 23 H17A 2 0.136675 1.210221 0.569925 10.24188 -1.20000 H17B 2 0.113735 1.303399 0.556083 10.24188 -1.20000 AFIX 0 PART -1 O1B 5 0.800791 0.623451 0.701957 10.19587 0.09778 0.34135 = 0.21644 -0.01928 -0.02825 -0.03621 AFIX 83 H1BA 2 0.818895 0.641030 0.721933 10.19587 -1.50000 AFIX 0 C13B 1 0.758757 0.649776 0.705448 10.19587 0.10796 0.28666 = 0.13610 0.05326 -0.02367 -0.02092 AFIX 23 H13C 2 0.746403 0.603890 0.720549 10.19587 -1.20000 H13D 2 0.739963 0.653820 0.678633 10.19587 -1.20000 AFIX 0 PART 1 C3 1 0.580213 0.762797 0.495671 10.22312 0.05811 0.25037 = 0.09427 0.04649 0.00040 0.02817 AFIX 23 H3C 2 0.549452 0.745594 0.493078 10.22312 -1.20000 H3D 2 0.598460 0.710264 0.505082 10.22312 -1.20000 AFIX 0 C8 1 0.588332 0.793614 0.455195 10.22312 0.06971 0.26070 = 0.08316 0.03377 -0.00408 0.01633 AFIX 23 H8A 2 0.619401 0.808124 0.457713 10.22312 -1.20000 H8B 2 0.580967 0.744781 0.435614 10.22312 -1.20000 AFIX 0 C9 1 0.560754 0.876041 0.440477 10.22312 0.09942 0.25846 = 0.07118 0.04535 0.01100 0.01943 AFIX 23 H9C 2 0.529641 0.860570 0.436518 10.22312 -1.20000 H9D 2 0.566632 0.895411 0.414612 10.22312 -1.20000 AFIX 0 C18 1 0.571116 0.952708 0.470625 10.22312 0.11327 0.25140 = 0.06114 0.05489 0.00699 0.02164 AFIX 23 H18A 2 0.601615 0.971602 0.472982 10.22312 -1.20000 H18B 2 0.552221 1.004362 0.461255 10.22312 -1.20000 AFIX 0 C19 1 0.563864 0.922289 0.511401 10.22312 0.06846 0.25083 = 0.05982 0.06032 0.00194 0.04714 AFIX 23 H19A 2 0.571848 0.971056 0.530923 10.22312 -1.20000 H19B 2 0.532835 0.908237 0.509502 10.22312 -1.20000 AFIX 0 C1C 1 0.591398 0.839525 0.525530 10.22312 0.05256 0.24061 = 0.07677 0.05662 0.01419 0.03971 AFIX 23 H1CA 2 0.622491 0.854635 0.528812 10.22312 -1.20000 H1CB 2 0.586200 0.820398 0.551669 10.22312 -1.20000 AFIX 0 PART -1 C14B 1 0.821996 0.617609 0.848795 10.19587 0.18069 0.26993 = 0.10166 -0.02210 -0.03968 0.04685 AFIX 131 H14D 2 0.840563 0.588046 0.833156 10.19587 -1.50000 H14E 2 0.808473 0.572675 0.862958 10.19587 -1.50000 H14F 2 0.839531 0.658076 0.868014 10.19587 -1.50000 AFIX 0 HKLF 4 REM 2022ncs7052b_rc1_a.res in P2/n REM R1 = 0.0978 for 18748 Fo > 4sig(Fo) and 0.1299 for all 28969 data REM 1675 parameters refined using 794 restraints END WGHT 0.1399 112.4732 REM Highest difference peak 1.238, deepest hole -0.917, 1-sigma level 0.196 Q1 1 0.7815 0.9023 0.6414 11.00000 0.05 1.24 Q2 1 0.2534 0.4984 0.7607 11.00000 0.05 1.20 Q3 1 0.7755 1.1407 0.8450 11.00000 0.05 1.13 Q4 1 0.1042 0.8632 0.5942 11.00000 0.05 1.03 Q5 1 0.2452 1.3358 0.7398 11.00000 0.05 0.99 Q6 1 0.4348 1.4590 0.5926 11.00000 0.05 0.98 Q7 1 0.3588 1.3781 0.7168 11.00000 0.05 0.94 Q8 1 0.6331 1.2044 0.5641 11.00000 0.05 0.89 Q9 1 0.6970 1.1735 0.6228 11.00000 0.05 0.87 Q10 1 -0.0507 0.3213 0.5426 11.00000 0.05 0.85 Q11 1 -0.0123 0.4176 0.5273 11.00000 0.05 0.84 Q12 1 0.1422 1.2823 0.5817 11.00000 0.05 0.83 Q13 1 0.1108 0.9840 0.5852 11.00000 0.05 0.83 Q14 1 0.5965 1.1769 0.5418 11.00000 0.05 0.82 Q15 1 0.0776 0.9587 0.5397 11.00000 0.05 0.81 Q16 1 0.0073 1.2534 0.5276 11.00000 0.05 0.81 Q17 1 0.0232 1.3653 0.5238 11.00000 0.05 0.80 Q18 1 0.0755 0.7246 0.4582 11.00000 0.05 0.79 Q19 1 0.5643 1.1591 0.5385 11.00000 0.05 0.79 Q20 1 0.7417 0.7797 0.7580 11.00000 0.05 0.78 Q21 1 0.5792 0.7697 0.4632 11.00000 0.05 0.77 Q22 1 0.1407 0.5385 0.5066 11.00000 0.05 0.75 Q23 1 0.2397 1.4248 0.7211 11.00000 0.05 0.72 Q24 1 0.2223 0.5042 0.5393 11.00000 0.05 0.72 Q25 1 0.6582 0.2466 0.6044 11.00000 0.05 0.71 Q26 1 0.1381 1.2585 0.6536 11.00000 0.05 0.71 Q27 1 0.0961 1.2031 0.6357 11.00000 0.05 0.70 Q28 1 0.0747 0.7771 0.4637 11.00000 0.05 0.69 Q29 1 0.1480 1.2446 0.6005 11.00000 0.05 0.69 Q30 1 0.3002 0.5855 0.6463 11.00000 0.05 0.68 Q31 1 -0.1014 0.0043 0.6575 11.00000 0.05 0.67 Q32 1 0.6212 0.2916 0.5656 11.00000 0.05 0.67 Q33 1 -0.0776 0.0429 0.5956 11.00000 0.05 0.65 Q34 1 -0.0238 1.3613 0.3798 11.00000 0.05 0.65 Q35 1 0.7406 0.9452 0.7610 11.00000 0.05 0.64 Q36 1 0.6798 0.2736 0.6203 11.00000 0.05 0.64 Q37 1 0.7770 0.9833 0.6035 11.00000 0.05 0.63 Q38 1 0.2248 1.4023 0.6696 11.00000 0.05 0.63 Q39 1 0.6375 0.3107 0.5797 11.00000 0.05 0.62 Q40 1 0.5392 0.9562 0.4777 11.00000 0.05 0.61 Q41 1 0.6204 0.5530 0.7365 11.00000 0.05 0.60 Q42 1 0.6526 0.2232 0.6549 11.00000 0.05 0.60 Q43 1 0.5144 0.8828 0.4610 11.00000 0.05 0.59 Q44 1 0.6649 0.2679 0.6600 11.00000 0.05 0.59 Q45 1 -0.0255 1.0755 0.4472 11.00000 0.05 0.59 Q46 1 0.6096 0.5314 0.7320 11.00000 0.05 0.59 Q47 1 0.5732 0.5303 0.5251 11.00000 0.05 0.58 Q48 1 0.4021 1.4400 0.7003 11.00000 0.05 0.58 Q49 1 0.3793 0.9649 0.7626 11.00000 0.05 0.58 Q50 1 -0.0624 0.0777 0.5517 11.00000 0.05 0.57 Q51 1 0.2787 0.9942 0.6999 11.00000 0.05 0.57 Q52 1 0.0807 1.4749 0.3379 11.00000 0.05 0.56 Q53 1 0.4549 0.9109 0.8993 11.00000 0.05 0.56 Q54 1 0.8821 0.6168 0.8978 11.00000 0.05 0.55 Q55 1 0.5780 0.4414 0.6723 11.00000 0.05 0.55 Q56 1 0.5810 0.3843 0.6944 11.00000 0.05 0.55 Q57 1 0.7770 0.8666 0.7374 11.00000 0.05 0.55 Q58 1 0.8677 0.4861 0.9017 11.00000 0.05 0.55 Q59 1 0.6064 0.0448 0.3449 11.00000 0.05 0.54 Q60 1 0.4017 1.3934 0.7143 11.00000 0.05 0.54 Q61 1 0.7389 0.9806 0.5414 11.00000 0.05 0.54 Q62 1 0.6132 0.6611 0.6982 11.00000 0.05 0.53 Q63 1 0.7784 0.4848 0.8348 11.00000 0.05 0.53 Q64 1 0.6192 0.4796 0.7380 11.00000 0.05 0.53 Q65 1 0.7605 0.4639 0.8252 11.00000 0.05 0.53 Q66 1 0.0920 1.3002 0.5396 11.00000 0.05 0.53 Q67 1 0.5794 1.2260 0.5788 11.00000 0.05 0.52 Q68 1 0.0806 1.1770 0.6097 11.00000 0.05 0.52 Q69 1 0.5662 1.2568 0.5738 11.00000 0.05 0.52 Q70 1 0.6004 0.5127 0.5592 11.00000 0.05 0.52 Q71 1 0.7843 0.4188 0.8385 11.00000 0.05 0.52 Q72 1 0.0989 1.1847 0.5644 11.00000 0.05 0.52 Q73 1 0.1935 1.3246 0.6188 11.00000 0.05 0.52 Q74 1 0.3936 0.9207 0.7767 11.00000 0.05 0.51 Q75 1 0.7018 0.9804 0.5398 11.00000 0.05 0.51 Q76 1 0.5683 1.2942 0.5766 11.00000 0.05 0.50 Q77 1 0.5827 0.8326 0.5130 11.00000 0.05 0.50 Q78 1 0.6994 0.4075 0.7817 11.00000 0.05 0.50 Q79 1 0.2404 0.6024 0.5986 11.00000 0.05 0.50 Q80 1 0.4732 0.4292 0.4476 11.00000 0.05 0.50 Q81 1 0.6574 0.4202 0.7606 11.00000 0.05 0.49 Q82 1 0.3181 0.8333 0.7416 11.00000 0.05 0.49 Q83 1 0.7171 0.7180 0.7968 11.00000 0.05 0.49 Q84 1 0.5824 0.5022 0.7173 11.00000 0.05 0.49 Q85 1 0.5836 0.3133 0.5955 11.00000 0.05 0.48 Q86 1 0.2039 0.5418 0.5198 11.00000 0.05 0.48 Q87 1 0.5997 0.2941 0.6300 11.00000 0.05 0.48 Q88 1 0.3855 1.3490 0.7546 11.00000 0.05 0.48 Q89 1 0.5803 0.4205 0.5279 11.00000 0.05 0.47 Q90 1 -0.0794 0.0414 0.6833 11.00000 0.05 0.47 Q91 1 0.5815 0.3782 0.6696 11.00000 0.05 0.47 Q92 1 0.6984 0.5258 0.7834 11.00000 0.05 0.46 Q93 1 0.7213 0.4881 0.7988 11.00000 0.05 0.46 Q94 1 0.5292 0.7427 0.4625 11.00000 0.05 0.45 Q95 1 0.1435 0.6016 0.4793 11.00000 0.05 0.45 Q96 1 0.6741 0.5605 0.7667 11.00000 0.05 0.45 Q97 1 0.8326 0.5225 0.8655 11.00000 0.05 0.45 Q98 1 0.8129 0.5349 0.8439 11.00000 0.05 0.45 Q99 1 0.7129 0.5574 0.8040 11.00000 0.05 0.44 Q100 1 0.6599 0.5736 0.7710 11.00000 0.05 0.44 Q101 1 0.5496 0.5984 0.5230 11.00000 0.05 0.44 Q102 1 0.2209 1.0423 0.6660 11.00000 0.05 0.44 Q103 1 0.5223 0.4633 0.4802 11.00000 0.05 0.43 Q104 1 0.3512 1.0803 0.7457 11.00000 0.05 0.43 Q105 1 0.2551 0.5411 0.6250 11.00000 0.05 0.43 Q106 1 0.0934 0.6875 0.7792 11.00000 0.05 0.43 Q107 1 0.3202 0.9212 0.7224 11.00000 0.05 0.43 Q108 1 -0.0617 0.1609 0.5346 11.00000 0.05 0.43 Q109 1 0.3192 0.9752 0.7253 11.00000 0.05 0.43 Q110 1 0.3709 1.0144 0.7632 11.00000 0.05 0.42 Q111 1 0.7190 0.9382 0.5693 11.00000 0.05 0.42 Q112 1 0.3101 1.1109 0.7263 11.00000 0.05 0.42 Q113 1 0.3978 0.8360 0.7991 11.00000 0.05 0.42 Q114 1 0.4231 1.3795 0.6400 11.00000 0.05 0.42 Q115 1 -0.1266 0.1571 0.7391 11.00000 0.05 0.42 Q116 1 0.0596 1.1227 0.6476 11.00000 0.05 0.42 Q117 1 0.5406 0.4444 0.4993 11.00000 0.05 0.41 Q118 1 0.3209 0.7241 0.6854 11.00000 0.05 0.41 Q119 1 0.3604 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1.44 0 8 15 39.67 2.07 0 8 -15 42.20 1.53 0 8 16 53.23 2.05 0 8 -16 55.26 2.05 0 8 16 59.94 2.00 0 -8 16 56.43 1.97 0 8 16 56.20 1.98 0 8 16 53.07 2.25 0 8 -16 58.71 2.02 0 8 17 16.12 1.49 0 8 17 12.35 1.20 0 8 -17 9.58 1.19 0 -8 17 12.16 1.12 0 8 17 10.68 1.56 0 8 17 12.61 1.11 0 8 -17 16.31 1.21 0 8 -18 20.87 2.41 0 8 18 27.31 1.62 0 8 18 17.39 1.28 0 8 -18 22.78 1.34 0 -8 18 21.49 1.28 0 8 18 22.06 1.26 0 8 18 22.94 1.70 0 8 -18 20.71 1.30 0 8 -19 10.45 2.42 0 8 19 19.16 1.57 0 8 19 13.42 1.18 0 8 -19 8.82 1.24 0 -8 19 11.63 1.23 0 8 19 9.49 1.75 0 8 19 13.39 1.18 0 8 -19 17.09 1.23 0 8 -20 7.34 2.54 0 8 20 10.62 1.15 0 8 -20 8.31 1.28 0 -8 20 10.68 1.25 0 8 20 12.13 1.83 0 8 20 11.04 1.19 0 8 -20 10.68 1.17 0 8 -21 0.81 2.60 0 8 21 3.99 1.53 0 8 21 -0.53 1.06 0 -8 21 1.38 1.25 0 8 21 2.11 1.16 0 8 21 2.65 1.91 0 8 -21 0.07 1.11 0 8 -22 14.38 2.90 0 8 22 13.73 1.61 0 8 22 6.78 1.10 0 -8 22 10.05 1.35 0 8 22 8.21 1.27 0 8 -22 7.38 1.11 0 8 -23 9.71 1.07 0 8 -23 8.60 2.94 0 8 23 12.81 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1.14 0 9 13 20.85 1.52 0 9 -13 17.52 1.20 0 9 13 19.11 1.74 0 9 -14 0.94 2.16 0 9 14 1.16 1.31 0 -9 14 1.59 1.01 0 9 -14 1.44 1.16 0 9 14 1.01 1.45 0 9 14 1.56 1.01 0 9 14 1.17 1.03 0 9 -14 2.57 1.08 0 9 14 1.33 1.69 0 9 -15 131.32 4.51 0 9 15 137.75 3.72 0 9 15 102.27 3.53 0 9 -15 127.90 3.52 0 -9 15 121.97 3.42 0 9 15 126.04 3.43 0 9 15 120.32 3.61 0 9 15 119.19 3.43 0 9 -15 102.99 3.39 0 9 15 108.12 3.73 0 9 -16 8.37 2.37 0 9 16 3.44 1.30 0 9 -16 4.26 1.20 0 -9 16 5.03 1.10 0 9 16 5.28 1.10 0 9 16 3.95 1.52 0 9 16 4.56 1.76 0 9 -16 7.22 1.08 0 9 17 3.18 1.25 0 -9 17 3.18 1.11 0 9 -17 2.14 1.20 0 9 17 4.11 1.12 0 9 17 2.87 1.56 0 9 -17 4.45 1.07 0 9 18 28.64 1.91 0 9 18 27.12 1.52 0 -9 18 29.34 1.48 0 9 -18 25.05 1.54 0 9 18 29.66 1.46 0 9 18 26.18 1.89 0 9 -18 30.79 1.37 0 9 19 6.38 1.32 0 9 -19 5.52 1.39 0 -9 19 5.55 1.33 0 9 19 6.87 1.30 0 9 19 10.89 1.83 0 9 -19 7.08 1.13 0 9 20 2.27 1.19 0 -9 20 3.27 1.29 0 9 20 3.62 1.23 0 9 20 4.43 1.83 0 9 -20 0.66 1.05 0 9 -21 3.57 1.01 0 9 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7 15.05 2.17 0 10 -7 15.67 1.19 0 10 -7 11.39 1.47 0 10 -8 17.47 2.10 0 10 -8 16.11 2.18 0 10 -8 19.30 1.26 0 10 -8 19.57 1.53 0 10 -9 11.86 2.12 0 10 -9 12.64 2.22 0 10 -9 11.58 1.52 0 10 -10 213.65 6.77 0 10 -10 205.45 6.52 0 10 10 203.59 6.03 0 10 -10 217.60 6.05 0 10 -10 216.11 5.94 0 10 -10 210.65 6.02 0 10 -11 1.40 2.38 0 10 11 6.11 1.46 0 10 11 4.01 1.65 0 10 -11 3.72 1.17 0 10 -11 3.19 1.26 0 10 -12 67.71 3.26 0 10 12 68.63 2.31 0 10 12 63.21 2.44 0 10 -12 66.93 2.20 0 10 -13 1.39 2.33 0 10 13 4.16 1.06 0 10 13 1.99 1.44 0 10 -13 1.74 1.09 0 10 13 3.11 1.61 0 10 -13 2.52 1.21 0 10 -14 174.31 5.60 0 10 -14 166.91 4.53 0 10 14 159.64 4.43 0 10 14 158.33 4.57 0 10 -14 143.62 4.38 0 10 14 156.34 4.67 0 10 -15 7.37 2.66 0 10 -15 7.51 1.32 0 10 15 6.85 1.38 0 10 15 11.13 1.17 0 10 15 9.36 1.57 0 10 -15 8.02 1.13 0 10 15 9.70 1.71 0 10 -16 12.46 2.67 0 10 16 7.51 1.38 0 10 -16 11.02 1.33 0 -10 16 10.37 1.18 0 10 16 9.48 1.17 0 10 16 9.00 1.57 0 10 16 8.23 1.71 0 10 -16 7.50 1.09 0 10 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0 10 25 2.13 0.95 0 -10 25 2.29 1.48 0 10 25 3.63 1.29 0 10 -25 2.87 0.98 0 10 26 1.88 1.63 0 10 26 2.62 0.92 0 -10 26 1.91 1.49 0 10 26 1.36 1.27 0 10 -26 2.15 0.94 0 10 -27 1.90 0.89 0 10 27 1.12 1.58 0 10 27 1.72 0.88 0 -10 27 1.19 1.52 0 10 27 0.91 1.29 0 -10 27 2.90 0.75 0 10 28 0.58 0.83 0 10 28 1.32 1.26 0 10 28 -0.44 1.52 0 10 -28 1.35 0.82 0 10 29 3.35 1.29 0 10 29 2.12 1.45 0 10 30 -0.83 1.30 0 10 31 0.40 1.29 0 10 -32 0.59 0.90 0 -10 33 0.40 0.59 0 10 -33 1.98 0.80 0 11 0 232.48 6.50 0 11 0 227.02 7.22 0 11 0 235.82 6.45 0 11 0 240.09 6.50 0 11 1 36.56 1.70 0 11 -1 35.97 1.73 0 11 1 38.68 2.77 0 11 -1 38.37 2.76 0 11 1 45.22 1.60 0 11 -1 44.03 1.64 0 11 -1 46.05 1.78 0 11 1 47.88 1.77 0 11 -1 45.82 2.19 0 11 2 1.05 1.09 0 11 -2 -0.08 1.15 0 11 2 1.68 2.20 0 11 -2 1.63 2.18 0 11 -2 1.50 1.25 0 11 -2 3.82 1.83 0 11 2 1.94 0.97 0 11 2 1.65 1.19 0 11 -2 1.65 1.02 0 11 -3 40.27 1.68 0 11 3 37.73 1.59 0 11 -3 40.55 2.68 0 11 3 39.14 2.70 0 11 3 39.46 1.84 0 11 3 41.71 1.50 0 11 -3 35.81 1.72 0 11 3 38.48 1.66 0 11 -3 38.42 1.55 0 11 -4 50.36 1.95 0 11 4 45.60 1.83 0 11 -4 48.96 2.88 0 11 4 50.08 2.96 0 11 4 50.14 1.74 0 11 -4 55.19 1.83 0 11 4 52.60 1.94 0 11 -4 56.59 2.00 0 11 -5 28.47 1.54 0 11 5 27.93 1.37 0 11 5 28.12 2.58 0 11 -5 26.90 2.52 0 11 5 24.86 1.23 0 11 -5 23.67 1.36 0 11 -6 5.12 1.32 0 11 -6 6.92 2.33 0 11 6 7.96 2.46 0 11 -6 6.67 1.15 0 11 -7 115.98 3.44 0 11 -7 110.35 3.31 0 11 -7 111.52 4.24 0 11 -8 123.24 4.43 0 11 -9 21.89 2.44 0 11 -9 24.39 1.36 0 11 -10 24.77 1.37 0 11 -11 3.64 1.13 0 11 11 9.49 1.52 0 11 -11 7.56 1.17 0 11 11 3.64 1.67 0 11 -11 3.91 1.34 0 11 -12 1.25 1.09 0 11 12 5.06 1.50 0 11 12 0.96 1.62 0 11 -12 0.93 1.10 0 11 -12 2.35 1.30 0 11 -13 10.94 1.13 0 11 13 10.62 1.52 0 11 13 6.19 1.62 0 11 -13 5.38 1.12 0 11 -13 12.97 1.35 0 11 -14 1.21 1.11 0 11 14 4.87 1.57 0 11 -14 1.24 1.10 0 11 14 3.40 1.65 0 11 -14 1.42 1.34 0 11 -15 65.78 2.08 0 11 15 59.89 2.13 0 11 15 62.52 2.36 0 11 -15 47.55 1.99 0 11 15 52.32 2.41 0 11 -15 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1 2.80 1.34 -2 12 -1 4.61 1.34 2 12 1 5.08 2.81 -2 12 -1 7.14 1.34 2 12 1 4.35 1.14 -2 12 -1 5.94 1.13 2 12 1 7.75 1.38 2 12 2 102.35 3.18 -2 12 -2 108.66 3.16 2 12 2 89.02 3.14 2 12 2 86.78 4.24 2 12 2 113.23 3.18 -2 12 -2 98.32 3.41 2 12 2 101.87 3.01 -2 12 -2 100.38 3.12 -2 12 -2 100.06 3.01 2 12 3 5.16 1.46 -2 12 -3 1.17 1.29 2 12 3 0.25 1.22 2 12 3 1.67 2.64 2 12 3 6.15 1.43 -2 12 -3 3.56 1.08 2 12 3 1.75 1.02 -2 12 -3 3.55 1.31 -2 12 -3 6.43 1.94 2 12 4 83.98 2.61 -2 12 -4 76.92 2.52 2 12 4 65.38 2.42 2 12 4 66.58 3.74 2 12 4 75.14 2.55 -2 12 -4 80.27 2.51 -2 12 -4 78.46 2.92 2 12 4 70.09 2.30 -2 12 -4 74.84 2.36 2 12 5 19.02 1.61 -2 12 -5 19.01 1.49 2 12 5 16.43 2.83 2 12 5 21.17 1.59 -2 12 -5 19.92 1.46 -2 12 -5 17.69 1.25 -2 12 -6 46.81 1.99 2 12 6 47.67 3.33 2 12 6 44.61 2.04 -2 12 -6 46.91 1.96 -2 12 -6 46.43 1.79 -2 12 -7 3.77 1.42 -2 12 -7 5.99 1.40 -2 12 -7 3.07 1.17 2 12 7 6.69 1.56 2 12 7 8.98 1.55 -2 12 -8 116.72 3.49 2 12 8 110.81 3.52 -2 12 -9 5.73 1.47 -2 12 -10 31.33 1.72 -2 12 -11 25.62 1.40 -2 12 -11 23.75 1.56 -2 12 -12 0.80 1.14 -2 12 -12 2.07 1.07 -2 12 -13 4.12 1.08 -2 12 -13 6.07 1.13 2 12 13 5.31 1.54 -2 12 -14 10.30 1.14 -2 12 -14 12.55 1.16 2 12 14 11.88 1.61 2 12 14 9.02 1.60 -2 12 -15 0.63 1.05 -2 12 -15 0.94 1.09 2 12 15 -0.84 1.60 -2 12 -16 1.75 1.04 -2 12 -16 2.62 1.06 2 12 16 5.19 1.65 -2 12 -17 28.63 1.39 -2 12 -17 27.85 1.35 2 12 17 27.63 1.94 -2 12 -18 25.29 1.32 -2 12 -18 21.74 1.27 2 12 18 22.69 1.97 -2 12 -19 12.04 1.07 -2 12 -19 13.63 1.12 -2 12 -20 1.34 0.95 -2 12 -20 2.39 0.99 -2 12 -21 4.58 1.17 -2 12 -21 4.14 0.98 -2 12 -22 1.02 0.94 -2 12 -22 0.69 1.14 -2 12 -23 5.27 0.92 -2 12 -23 6.02 1.14 -2 12 -24 0.36 1.07 -2 12 -24 0.55 0.85 -2 12 -25 9.05 0.89 -2 12 -25 11.35 1.10 2 -12 26 5.63 0.69 -2 12 -26 5.79 0.81 -2 12 -26 6.91 1.02 2 -12 27 0.12 0.62 -2 12 -27 1.43 0.91 2 -12 28 -0.31 0.59 -2 12 -28 0.52 0.85 2 -12 29 1.17 0.57 -2 12 -29 1.33 0.77 -2 -13 28 -0.01 0.50 2 13 -28 -0.85 0.88 2 13 -28 -0.53 0.67 -2 -13 27 1.20 0.54 2 13 -27 1.49 0.95 2 13 -27 1.49 0.73 -2 -13 26 0.64 0.56 2 13 -26 -0.46 1.02 2 13 -26 0.44 0.78 -2 -13 25 0.80 0.59 2 13 -25 -0.82 0.83 2 13 -25 -0.61 1.08 -2 -13 24 -0.19 0.61 2 13 -24 -0.10 1.11 2 13 -24 -1.40 0.88 -2 -13 23 3.34 0.66 2 13 -23 3.11 0.94 2 13 -23 3.72 1.17 -2 -13 22 4.64 0.69 2 13 -22 3.89 0.98 -2 -13 21 7.75 0.76 2 13 -21 11.79 1.05 -2 13 20 3.44 1.71 2 13 -20 0.74 1.00 -2 13 19 21.76 1.86 2 13 -19 19.18 1.24 -2 13 18 4.69 1.68 2 13 -18 1.95 1.08 -2 13 17 55.74 2.36 2 13 -17 58.78 2.01 -2 13 16 1.90 1.57 2 13 -16 0.43 1.06 2 13 -15 1.99 1.45 2 13 -15 2.08 1.10 -2 13 15 5.27 1.57 -2 13 14 9.06 1.60 2 13 -14 9.82 1.50 -2 13 14 12.28 1.57 -2 13 13 4.72 1.53 2 13 -13 4.54 1.44 -2 13 13 6.29 1.56 2 13 -12 1.82 1.45 -2 13 12 1.85 1.51 -2 13 12 3.57 1.55 -2 13 11 7.05 1.56 -2 13 11 7.66 1.55 2 13 -10 82.81 2.67 2 13 -10 82.49 2.85 -2 13 10 85.25 2.90 2 13 -9 100.64 3.33 2 13 -9 102.16 3.14 2 13 -9 105.32 3.32 -2 13 9 103.17 3.35 2 13 -8 5.14 1.55 2 13 -8 6.75 1.26 2 13 -8 8.53 1.61 2 13 -7 22.06 1.73 2 13 -7 17.50 3.07 2 13 -7 21.95 1.71 2 13 -7 23.35 1.44 2 13 -6 8.65 1.53 2 13 -6 11.10 2.97 -2 13 6 11.01 1.64 2 13 -6 12.38 1.43 2 13 -6 8.83 1.25 2 13 -6 8.88 1.56 2 13 -5 13.48 1.60 2 13 -5 6.73 3.04 -2 13 5 32.11 1.79 2 13 -5 25.33 1.55 2 13 -5 11.96 1.32 2 13 -5 9.94 1.60 -2 13 5 11.35 1.41 2 13 -4 20.47 1.78 2 13 -4 23.53 3.31 -2 13 4 36.72 1.94 2 13 -4 42.16 1.78 -2 13 4 39.35 1.70 -2 13 4 29.89 1.48 2 13 -4 30.26 1.84 2 13 -4 27.12 1.57 2 13 -3 135.65 4.33 2 13 -3 170.02 4.45 2 13 -3 152.43 5.61 2 13 -3 160.47 4.36 2 13 -3 149.77 4.28 2 13 -3 144.86 4.38 -2 13 3 148.37 4.22 -2 13 3 142.81 4.31 2 13 -2 20.17 1.53 2 13 -2 10.97 1.52 2 13 -2 11.24 3.02 2 13 -2 27.11 1.59 2 13 -2 13.08 1.52 2 13 -2 12.96 1.28 -2 13 2 23.59 1.53 -2 13 2 16.03 1.43 -2 13 2 15.33 1.18 -2 13 1 5.77 1.51 2 13 -1 7.62 1.41 2 13 -1 3.81 1.37 2 13 -1 4.22 2.89 2 13 -1 8.99 1.45 -2 13 1 10.36 1.51 -2 13 1 4.85 1.06 2 13 -1 4.53 1.37 -2 13 1 4.47 1.30 2 13 -1 5.97 1.14 2 13 0 14.81 1.48 2 13 0 5.38 1.37 2 13 0 6.15 2.96 2 13 0 9.37 1.49 -2 13 0 18.93 1.70 2 13 0 12.72 1.44 -2 13 0 9.18 1.36 2 13 0 6.76 1.17 -2 13 0 7.04 1.11 2 13 1 5.12 1.47 2 13 1 1.16 1.42 2 13 1 -0.48 2.94 2 13 1 4.74 1.16 -2 13 -1 1.60 1.32 2 13 1 0.71 1.32 -2 13 -1 5.44 1.72 -2 13 -1 4.00 1.13 2 13 2 0.85 1.43 2 13 2 1.29 1.29 2 13 2 1.07 2.91 2 13 2 2.64 1.44 -2 13 -2 3.25 1.32 2 13 2 2.08 1.06 -2 13 -2 5.58 1.79 -2 13 -2 2.92 1.09 2 13 3 0.92 1.02 -2 13 -3 4.38 1.83 -2 13 -3 2.09 1.31 -2 13 -3 1.77 1.07 2 13 3 5.62 1.47 2 13 3 1.62 1.41 2 13 3 1.03 1.27 2 13 4 1.48 1.03 -2 13 -4 9.41 1.92 -2 13 -4 5.50 1.37 -2 13 -4 4.39 1.11 2 13 4 6.74 1.50 2 13 4 3.38 1.46 -2 13 -5 8.82 2.00 -2 13 -5 7.43 1.14 -2 13 -5 7.53 1.40 2 13 5 10.04 1.50 -2 13 -6 1.45 1.12 -2 13 -6 6.53 2.02 -2 13 -6 3.13 1.38 2 13 6 2.60 1.43 2 13 6 2.02 1.51 -2 13 -7 56.45 1.97 -2 13 -7 53.49 2.62 -2 13 -7 56.81 2.14 2 13 7 49.96 2.18 2 13 7 55.38 2.22 -2 13 -8 1.95 1.10 -2 13 -8 3.75 1.34 2 13 8 5.99 1.53 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14 -6 5.76 1.49 2 14 -5 3.57 1.43 2 14 -5 0.15 1.11 2 14 -5 5.95 1.38 -2 14 5 6.15 1.58 2 14 -5 1.94 1.26 2 14 -5 0.48 1.45 2 14 -4 3.38 1.19 2 14 -4 4.30 1.33 2 14 -4 4.65 1.52 2 14 -3 15.09 1.55 2 14 -3 14.80 1.31 -2 14 3 19.05 1.71 2 14 -3 20.09 1.56 2 14 -3 17.32 1.47 2 14 -3 17.83 1.61 -2 14 2 17.31 1.44 2 14 -2 16.19 1.29 2 14 -2 16.02 1.50 -2 14 2 23.60 1.70 2 14 -2 24.44 1.57 -2 14 2 17.73 1.58 2 14 -2 20.02 1.46 2 14 -2 19.39 1.59 2 14 -1 1.74 1.32 -2 14 1 2.80 1.31 -2 14 1 2.58 1.09 2 14 -1 0.98 1.11 2 14 -1 6.58 1.37 -2 14 1 2.61 1.45 -2 14 1 7.93 1.59 2 14 -1 11.23 1.49 -2 14 0 82.89 2.44 -2 14 0 75.75 2.56 2 14 0 71.02 2.44 2 14 0 73.93 2.53 2 14 0 75.91 2.58 -2 14 0 80.89 2.65 -2 14 0 86.46 2.72 2 14 0 70.63 2.63 -2 14 -1 16.32 1.51 -2 14 -1 6.17 1.23 -2 14 -1 14.42 1.61 2 14 1 17.02 1.55 -2 14 -1 19.23 1.73 2 14 1 19.16 1.65 -2 14 -2 59.58 2.31 -2 14 -2 64.62 2.18 -2 14 -2 55.19 2.38 2 14 2 70.32 2.19 2 14 2 67.76 2.37 -2 14 -2 68.99 2.41 2 14 2 78.94 2.44 -2 14 -3 7.00 1.31 2 14 3 5.05 1.06 -2 14 -3 5.94 1.08 -2 14 -3 6.40 1.59 2 14 3 10.16 1.41 2 14 3 10.12 1.49 -2 14 -4 27.51 1.36 -2 14 -4 24.54 1.84 -2 14 -4 28.03 1.55 2 14 4 27.00 1.61 2 14 4 30.38 1.71 -2 14 -5 5.23 1.29 -2 14 -5 6.30 1.69 -2 14 -5 3.90 1.05 2 14 5 3.08 1.33 2 14 5 5.63 1.48 -2 14 -6 12.18 1.16 -2 14 -6 13.81 1.81 -2 14 -6 8.77 1.35 2 14 6 11.09 1.44 -2 14 -7 15.75 1.41 -2 14 -7 13.35 1.88 -2 14 -7 14.52 1.19 2 14 7 13.85 1.44 2 14 7 13.13 1.58 -2 14 -8 53.00 2.51 -2 14 -8 56.44 1.99 -2 14 -8 61.10 2.16 2 14 8 58.27 2.17 2 14 8 59.35 2.29 -2 14 -9 21.00 1.49 -2 14 -9 22.31 2.02 -2 14 -9 18.36 1.28 -2 14 -10 6.90 1.30 -2 14 -10 3.13 1.89 -2 14 -11 21.36 2.01 -2 14 -11 25.58 1.47 -2 14 -12 5.86 1.25 -2 14 -13 17.43 1.12 -2 14 -13 17.82 1.37 -2 14 -14 2.36 0.97 -2 14 -14 1.82 1.22 -2 14 -15 9.31 1.02 2 14 15 2.95 1.65 -2 14 -16 25.96 1.26 2 14 16 33.75 1.92 -2 14 -17 1.90 0.94 -2 14 -18 3.77 0.93 -2 14 -19 1.59 0.88 -2 14 -20 0.90 0.99 -2 14 -20 0.95 0.83 -2 14 -21 1.39 0.81 -2 14 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0.59 0.33 -37 -1 5 0.31 0.43 37 -1 -5 0.68 0.32 -37 -1 4 0.45 0.42 37 -1 -4 0.58 0.32 -37 -1 3 -0.14 0.41 37 -1 -3 0.23 0.32 -37 -1 2 0.51 0.41 37 -1 -2 0.10 0.32 -37 -1 1 0.39 0.40 37 -1 -1 0.50 0.32 -37 -1 0 0.59 0.40 -37 2 16 -0.18 0.48 -37 -2 16 0.62 0.48 37 -2 -16 -0.35 0.31 37 2 -16 0.41 0.32 -37 2 15 0.45 0.48 -37 -2 15 0.34 0.48 37 -2 -15 -0.26 0.31 37 2 -15 -0.05 0.32 -37 2 14 0.46 0.48 -37 -2 14 0.21 0.48 37 -2 -14 0.50 0.32 37 2 -14 0.21 0.32 -37 2 13 -0.14 0.47 -37 -2 13 -0.41 0.48 37 -2 -13 0.55 0.32 37 2 -13 0.58 0.32 -37 2 12 0.22 0.47 -37 -2 12 -0.49 0.47 37 -2 -12 -0.09 0.32 37 2 -12 0.55 0.32 -37 2 11 0.76 0.47 -37 -2 11 0.28 0.47 37 -2 -11 0.10 0.32 37 2 -11 0.75 0.33 -37 2 10 -0.07 0.46 -37 -2 10 0.34 0.46 37 -2 -10 0.78 0.32 37 2 -10 0.88 0.33 -37 2 9 -0.09 0.45 -37 -2 9 0.34 0.45 37 -2 -9 0.65 0.32 37 2 -9 0.33 0.33 -37 2 8 0.47 0.45 -37 -2 8 0.31 0.45 37 -2 -8 0.50 0.32 37 2 -8 0.56 0.33 -37 2 7 0.66 0.44 -37 -2 7 0.65 0.44 37 -2 -7 0.22 0.32 37 2 -7 0.33 0.33 -37 2 6 0.92 0.43 -37 -2 6 1.04 0.43 37 -2 -6 0.67 0.31 37 2 -6 1.30 0.32 -37 2 5 0.32 0.42 -37 -2 5 -0.40 0.42 37 -2 -5 0.29 0.31 37 2 -5 0.18 0.32 -37 2 4 0.64 0.41 -37 -2 4 0.52 0.42 37 -2 -4 0.89 0.31 37 2 -4 0.77 0.32 -37 2 3 0.69 0.41 -37 -2 3 1.27 0.41 37 -2 -3 1.38 0.31 37 2 -3 1.59 0.32 -37 2 2 1.17 0.40 -37 -2 2 1.48 0.41 37 -2 -2 1.58 0.31 37 2 -2 2.11 0.33 -37 2 1 0.58 0.39 -37 -2 1 0.49 0.39 -37 3 14 0.61 0.46 -37 -3 14 0.26 0.47 37 -3 -14 0.56 0.29 37 3 -14 0.19 0.30 -37 3 13 1.15 0.46 -37 -3 13 0.86 0.47 37 -3 -13 0.79 0.30 37 3 -13 0.86 0.31 -37 3 12 0.19 0.46 -37 -3 12 -0.67 0.47 37 -3 -12 0.58 0.30 37 3 -12 0.09 0.30 -37 3 11 -0.10 0.45 -37 -3 11 -0.01 0.46 37 -3 -11 0.78 0.31 37 3 -11 0.11 0.31 -37 3 10 0.67 0.45 -37 -3 10 0.42 0.45 37 -3 -10 0.68 0.30 37 3 -10 0.22 0.31 -37 3 9 0.73 0.44 -37 -3 9 0.57 0.45 37 -3 -9 0.58 0.30 37 3 -9 -0.02 0.31 -37 3 8 0.27 0.43 -37 -3 8 1.24 0.44 37 -3 -8 0.02 0.30 37 3 -8 0.10 0.31 -37 3 7 0.57 0.42 -37 -3 7 0.68 0.43 37 3 -7 0.53 0.60 37 -3 -7 0.16 0.29 37 3 -7 0.29 0.30 -37 3 6 -0.34 0.41 -37 -3 6 0.37 0.42 37 3 -6 0.25 0.62 37 -3 -6 0.23 0.29 37 3 -6 0.57 0.30 -37 3 5 0.40 0.40 -37 -3 5 0.20 0.41 37 3 -5 -0.21 0.62 37 -3 -5 0.41 0.29 37 3 -5 0.00 0.29 -37 3 4 -0.41 0.39 -37 -3 4 0.25 0.40 37 -3 -4 -0.37 0.29 37 3 -4 -0.24 0.30 -37 3 3 -0.49 0.38 -37 -3 3 0.47 0.39 37 -3 -3 -0.13 0.29 37 3 -3 0.25 0.30 -37 4 10 0.37 0.42 -37 -4 10 -0.02 0.43 37 -4 -10 -0.06 0.27 37 4 -10 -0.03 0.27 -37 -4 9 0.34 0.43 -37 4 9 -0.25 0.42 37 -4 -9 -0.07 0.27 37 4 -9 -0.25 0.28 -37 4 8 0.00 0.41 -37 -4 8 0.73 0.42 37 -4 -8 0.35 0.27 37 4 -8 0.16 0.28 -37 4 7 -0.31 0.40 -37 -4 7 0.00 0.42 37 4 -7 -0.08 0.61 37 -4 -7 0.06 0.27 37 4 -7 -0.07 0.27 -38 0 9 -0.30 0.41 38 0 -9 0.67 0.28 0 0 0 0.00 0.00 TITL 2022NCS7052b_RC1 in P2/n REM P2/n (#13 in standard setting) CELL 1.54184 31.543299 15.003474 34.422934 90.0000 101.9739 90.0000 ZERR 8.00 0.001132 0.000313 0.001194 0.0000 0.0033 0.0000 LATT 1 SYMM -x+1/2, 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 0.07 0.12 0.15 TREF HKLF 4 END _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 39657 _olex2_date_sample_data_collection 2022-03-07 _olex2_date_sample_submission 2022-03-07 _olex2_submission_original_sample_id 25_10_48a _olex2_submission_special_instructions 'No special instructions were received' _oxdiff_exptl_absorpt_empirical_details ; Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling - Detector area scaling - B-factor correction ; _oxdiff_exptl_absorpt_empirical_full_max 2.476 _oxdiff_exptl_absorpt_empirical_full_min 0.279 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y, -z+1/2' '-x, -y, -z' 'x-1/2, -y, 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 I307 I 0.38286(9) 1.3867(3) 0.73706(13) 0.0910(15) Uani 0.62(2) 1 d D . P A 1 I312 I 0.5832(2) 0.0099(4) 0.36021(18) 0.160(3) Uani 0.4923 1 d D . P B 1 I309 I 0.70525(9) 0.9808(2) 0.51092(10) 0.0774(5) Uani 0.5804 1 d D . P C 1 I308 I 0.4355(2) 1.4763(4) 0.63205(19) 0.196(4) Uani 0.62(2) 1 d D . P A 1 I306 I 0.1043(2) 1.4944(5) 0.3670(3) 0.0863(17) Uani 0.3818 1 d D . P D 1 I401 I -0.1438(2) 0.1001(5) 0.72321(19) 0.072(2) Uani 0.270(16) 1 d D . P E 2 I311 I 0.4836(3) 0.1799(7) 0.3987(3) 0.185(4) Uani 0.4923 1 d D . P B 1 I310 I 0.80188(10) 0.90093(15) 0.61715(9) 0.0922(7) Uani 0.5804 1 d D . P C 1 I303 I 0.1733(4) 0.5407(5) 0.4953(3) 0.276(6) Uani 0.484(3) 1 d D U P F 1 I304 I 0.2817(3) 0.5472(4) 0.5959(3) 0.269(5) Uani 0.484(3) 1 d D U P F 1 I402 I -0.0671(2) -0.0002(3) 0.63512(16) 0.074(3) Uani 0.270(16) 1 d D . P E 2 I305 I -0.0028(2) 1.3318(8) 0.4007(3) 0.103(2) Uani 0.3818 1 d D . P D 1 Zn34 Zn 0.4095(2) 1.3578(4) 0.6738(2) 0.124(4) Uani 0.62(2) 1 d D . P A 1 Zn36 Zn 0.5503(3) 0.1587(6) 0.3692(3) 0.110(4) Uani 0.4923 1 d D . P B 1 Zn33 Zn 0.0702(4) 1.3475(8) 0.3809(3) 0.065(4) Uani 0.3818 1 d D . P D 1 Zn41 Zn -0.1037(3) 0.1193(6) 0.6677(3) 0.053(3) Uani 0.270(16) 1 d D . P E 2 Zn32 Zn 0.2074(4) 0.5984(5) 0.5625(3) 0.178(5) Uani 0.484(3) 1 d D U P F 1 Zn35 Zn 0.72797(16) 0.8854(4) 0.57223(15) 0.0682(10) Uani 0.5804 1 d D . P C 1 N310 N 0.2304(3) 1.1904(5) 0.5386(3) 0.062(2) Uani 1 1 d . . . . . N313 N 0.4574(3) 1.2582(7) 0.6862(3) 0.074(3) Uani 1 1 d D . . . . N309 N 0.1898(3) 1.0571(5) 0.5215(3) 0.062(2) Uani 1 1 d . . . . . N315 N 0.5370(3) 0.9766(6) 0.7292(3) 0.070(3) Uani 1 1 d . . . . . N303 N 0.0178(3) 0.5161(6) 0.7217(3) 0.069(3) Uani 1 1 d . . . . . N308 N 0.2504(3) 1.0603(5) 0.5761(3) 0.063(2) Uani 1 1 d . . . . . N322 N 0.7235(4) 0.2967(6) 0.5212(3) 0.077(3) Uani 1 1 d . . . . . N304 N 0.0741(4) 0.5989(7) 0.7021(3) 0.075(3) Uani 1 1 d . . . . . N312 N 0.3613(3) 1.2845(6) 0.6378(3) 0.080(3) Uani 1 1 d D . . . . N314 N 0.5678(3) 1.0235(7) 0.6753(3) 0.071(3) Uani 1 1 d . . . . . N307 N 0.2104(4) 0.7358(7) 0.5590(3) 0.083(3) Uani 1 1 d D . . . . N319 N 0.7202(4) 0.7501(7) 0.5575(4) 0.087(3) Uani 1 1 d D . . . . N302 N 0.0487(4) 0.4657(7) 0.6678(3) 0.079(3) Uani 1 1 d . . . . . N316 N 0.5936(4) 0.8931(7) 0.7109(3) 0.079(3) Uani 1 1 d . . . . . N305 N 0.0451(4) 0.7660(8) 0.8207(3) 0.079(3) Uani 1 1 d . . . . . N320 N 0.6877(3) 0.4355(6) 0.5059(3) 0.078(3) Uani 1 1 d . . . . . N321 N 0.7463(4) 0.4226(7) 0.5619(3) 0.083(3) Uani 1 1 d . . . . . C321 C 0.2143(4) 0.9190(7) 0.5552(3) 0.061(3) Uani 1 1 d . . . . . N311 N 0.1143(4) 1.2812(6) 0.4229(3) 0.083(3) Uani 1 1 d D . . . . N317 N 0.5662(4) 0.7344(7) 0.8311(3) 0.086(3) Uani 1 1 d D . . . . N323 N 0.8514(4) 0.1928(6) 0.6239(4) 0.094(4) Uani 1 1 d . . . . . C309 C 0.0449(5) 0.6498(7) 0.7572(4) 0.071(3) Uani 1 1 d . . . . . C342 C 0.5413(4) 1.0323(8) 0.6999(3) 0.064(3) Uani 1 1 d . . . . . N301 N -0.0582(4) 0.2261(9) 0.6810(4) 0.094(4) Uani 1 1 d D . . . . N324 N 0.6019(4) 0.2184(7) 0.4090(4) 0.086(3) Uani 1 1 d D . . . . C326 C 0.2546(3) 1.1438(6) 0.5678(3) 0.057(3) Uani 1 1 d . . . . . C325 C 0.1974(4) 1.1429(7) 0.5170(3) 0.063(3) Uani 1 1 d . . . . . N306 N 0.1616(5) 0.5788(7) 0.5970(4) 0.091(4) Uani 1 1 d D . . . . C327 C 0.1683(4) 1.1911(7) 0.4852(3) 0.066(3) Uani 1 1 d . . . . . C324 C 0.2182(4) 1.0180(6) 0.5509(3) 0.062(3) Uani 1 1 d . . . . . C343 C 0.5655(4) 0.9065(8) 0.7336(4) 0.066(3) Uani 1 1 d . . . . . C345 C 0.5656(4) 0.8462(8) 0.7662(4) 0.074(3) Uani 1 1 d D . . . . C306 C 0.0216(5) 0.4587(8) 0.6926(4) 0.075(3) Uani 1 1 d . . . . . C339 C 0.5135(4) 1.1134(8) 0.6958(4) 0.065(3) Uani 1 1 d . . . . . C334 C 0.2915(4) 1.1950(6) 0.5927(3) 0.065(3) Uani 1 1 d . . . . . C307 C 0.0453(4) 0.5846(7) 0.7243(3) 0.068(3) Uani 1 1 d . . . . . C323 C 0.2339(5) 0.7813(8) 0.5880(4) 0.081(4) Uani 1 1 d . . . . . H323 H 0.249482 0.750160 0.610523 0.097 Uiso 1 1 calc R U . . . C303 C -0.0047(4) 0.3771(8) 0.6890(4) 0.075(4) Uani 1 1 d . . . . . N318 N 0.6802(5) 0.9044(9) 0.6044(4) 0.100(4) Uani 1 1 d D . . . . C361 C 0.7483(4) 0.3367(7) 0.5512(4) 0.076(4) Uani 1 1 d . . . . . C362 C 0.6925(5) 0.3489(9) 0.5001(4) 0.083(4) Uani 1 1 d . . . . . C338 C 0.4908(4) 1.1355(8) 0.7238(4) 0.076(4) Uani 1 1 d . . . . . H338 H 0.494184 1.100723 0.747325 0.092 Uiso 1 1 calc R U . . . C331 C 0.1763(4) 1.2769(8) 0.4747(4) 0.078(4) Uani 1 1 d . . . . . H331 H 0.200853 1.308062 0.488984 0.094 Uiso 1 1 calc R U . . . C333 C 0.3193(5) 1.1515(8) 0.6231(4) 0.086(4) Uani 1 1 d . . . . . H333 H 0.315079 1.090524 0.628732 0.103 Uiso 1 1 calc R U . . . C352 C 0.6231(5) 0.9362(9) 0.6543(4) 0.085(4) Uani 1 1 d . . . . . C370 C 0.6617(5) 0.3022(8) 0.4679(4) 0.084(4) Uani 1 1 d . . . . . C302 C -0.0318(5) 0.3601(9) 0.7153(4) 0.090(4) Uani 1 1 d . . . . . H302 H -0.032560 0.399298 0.736784 0.108 Uiso 1 1 calc R U . . . C357 C 0.7154(4) 0.5666(8) 0.5441(4) 0.074(3) Uani 1 1 d . . . . . C316 C 0.1043(5) 0.5531(8) 0.6472(4) 0.078(4) Uani 1 1 d . . . . . C337 C 0.4630(4) 1.2073(8) 0.7190(4) 0.075(3) Uani 1 1 d . . . . . H337 H 0.447472 1.221034 0.739139 0.090 Uiso 1 1 calc R U . . . C301 C -0.0586(5) 0.2821(8) 0.7092(4) 0.083(4) Uani 1 1 d . . . . . H301 H -0.077518 0.271286 0.726849 0.099 Uiso 1 1 calc R U . . . C360 C 0.7154(5) 0.4690(7) 0.5363(4) 0.079(4) Uani 1 1 d . . . . . C344 C 0.5929(5) 0.9525(9) 0.6820(4) 0.081(4) Uani 1 1 d . . . . . C319 C 0.1891(5) 0.7793(8) 0.5285(4) 0.083(4) Uani 1 1 d . . . . . H319 H 0.173077 0.745929 0.506943 0.100 Uiso 1 1 calc R U . . . C322 C 0.2370(5) 0.8732(8) 0.5871(4) 0.082(4) Uani 1 1 d . . . . . H322 H 0.254848 0.904162 0.608438 0.099 Uiso 1 1 calc R U . . . C363 C 0.7842(4) 0.2838(8) 0.5767(4) 0.082(4) Uani 1 1 d . . . . . C308 C 0.0741(4) 0.5370(8) 0.6738(4) 0.074(3) Uani 1 1 d . . . . . C310 C 0.0176(5) 0.6405(10) 0.7823(4) 0.090(4) Uani 1 1 d . . . . . H310 H -0.003082 0.593550 0.778047 0.109 Uiso 1 1 calc R U . . . C330 C 0.1488(5) 1.3178(8) 0.4436(4) 0.084(4) Uani 1 1 d . . . . . H330 H 0.155588 1.376789 0.436853 0.100 Uiso 1 1 calc R U . . . C335 C 0.2998(4) 1.2794(8) 0.5845(4) 0.086(4) Uani 1 1 d . . . . . H335 H 0.281736 1.308884 0.562725 0.104 Uiso 1 1 calc R U . . . C320 C 0.1885(5) 0.8700(8) 0.5255(4) 0.083(4) Uani 1 1 d . . . . . H320 H 0.170660 0.898815 0.503396 0.099 Uiso 1 1 calc R U . . . C346 C 0.5318(6) 0.8386(11) 0.7847(5) 0.103(5) Uani 1 1 d . . . . . H346 H 0.506095 0.871508 0.774640 0.124 Uiso 1 1 calc R U . . . C313 C 0.0688(5) 0.7267(10) 0.7603(5) 0.088(4) Uani 1 1 d . . . . . H313 H 0.085262 0.741430 0.741095 0.106 Uiso 1 1 calc R U . . . C336 C 0.3349(5) 1.3249(8) 0.6076(5) 0.094(5) Uani 1 1 d . . . . . H336 H 0.340049 1.385342 0.601788 0.113 Uiso 1 1 calc R U . . . C367 C 0.7904(5) 0.1964(8) 0.5710(5) 0.089(4) Uani 1 1 d . . . . . H367 H 0.771738 0.165352 0.550246 0.107 Uiso 1 1 calc R U . . . C371 C 0.6652(5) 0.2145(8) 0.4592(4) 0.093(5) Uani 1 1 d . . . . . H371 H 0.689025 0.181121 0.473422 0.111 Uiso 1 1 calc R U . . . C328 C 0.1315(5) 1.1513(7) 0.4632(4) 0.096(5) Uani 1 1 d . . . . . H328 H 0.124434 1.091645 0.468583 0.115 Uiso 1 1 calc R U . . . C340 C 0.5093(5) 1.1671(10) 0.6638(5) 0.090(4) Uani 1 1 d . . . . . H340 H 0.525844 1.155172 0.644231 0.107 Uiso 1 1 calc R U . . . C368 C 0.5983(5) 0.3037(8) 0.4165(5) 0.105(6) Uani 1 1 d . . . . . H368 H 0.574120 0.334943 0.401528 0.127 Uiso 1 1 calc R U . . . C359 C 0.6950(5) 0.7198(8) 0.5256(5) 0.085(4) Uani 1 1 d . . . . . H359 H 0.678125 0.760003 0.507396 0.102 Uiso 1 1 calc R U . . . O3A O 0.2550(6) 0.9703(10) 0.6849(4) 0.087(5) Uani 0.5723 1 d D U P G 1 C332 C 0.3534(5) 1.1998(8) 0.6453(4) 0.092(5) Uani 1 1 d . . . . . H332 H 0.372104 1.170945 0.666887 0.110 Uiso 1 1 calc R U . . . C369 C 0.6276(5) 0.3516(9) 0.4449(5) 0.103(6) Uani 1 1 d . . . . . H369 H 0.624720 0.413882 0.448450 0.124 Uiso 1 1 calc R U . . . C355 C 0.7421(6) 0.6932(10) 0.5836(5) 0.104(5) Uani 1 1 d . . . . . H355 H 0.759135 0.715803 0.607575 0.125 Uiso 1 1 calc R U . . . O2A O 0.3917(5) 0.9262(10) 0.7662(5) 0.083(4) Uani 0.5723 1 d D U P G 1 C372 C 0.6356(5) 0.1739(9) 0.4309(4) 0.092(5) Uani 1 1 d . . . . . H372 H 0.638582 0.112023 0.426323 0.110 Uiso 1 1 calc R U . . . C317 C 0.1396(7) 0.6056(12) 0.6579(6) 0.115(6) Uani 1 1 d . . . . . H317 H 0.145485 0.634122 0.683111 0.138 Uiso 1 1 calc R U . . . C312 C 0.0682(5) 0.7826(10) 0.7925(5) 0.104(6) Uani 1 1 d . . . . . H312 H 0.084993 0.835636 0.794729 0.125 Uiso 1 1 calc R U . . . C341 C 0.4812(5) 1.2395(10) 0.6589(5) 0.093(4) Uani 1 1 d . . . . . H341 H 0.478666 1.276218 0.636012 0.111 Uiso 1 1 calc R U . . . C329 C 0.1052(5) 1.1990(10) 0.4333(5) 0.106(6) Uani 1 1 d . . . . . H329 H 0.079194 1.171780 0.419459 0.127 Uiso 1 1 calc R U . . . C351 C 0.6182(6) 0.9786(10) 0.6181(5) 0.101(5) Uani 1 1 d . . . . . H351 H 0.596030 1.021661 0.610245 0.121 Uiso 1 1 calc R U . . . C366 C 0.8242(5) 0.1517(9) 0.5958(4) 0.093(5) Uani 1 1 d . . . . . H366 H 0.827681 0.089520 0.592130 0.111 Uiso 1 1 calc R U . . . C358 C 0.6923(5) 0.6259(9) 0.5177(5) 0.091(4) Uani 1 1 d . . . . . H358 H 0.674254 0.604640 0.493948 0.109 Uiso 1 1 calc R U . . . C311 C 0.0188(6) 0.6980(9) 0.8146(4) 0.095(5) Uani 1 1 d . . . . . H311 H 0.000013 0.687391 0.832362 0.114 Uiso 1 1 calc R U . . . C364 C 0.8118(6) 0.3289(8) 0.6070(5) 0.131(8) Uani 1 1 d . . . . . H364 H 0.808040 0.389882 0.612862 0.157 Uiso 1 1 calc R U . . . C356 C 0.7410(6) 0.6037(9) 0.5774(5) 0.104(5) Uani 1 1 d . . . . . H356 H 0.758289 0.565897 0.596460 0.124 Uiso 1 1 calc R U . . . C318 C 0.1669(7) 0.6172(11) 0.6318(6) 0.117(6) Uani 1 1 d . . . . . H318 H 0.191151 0.655536 0.639561 0.141 Uiso 1 1 calc R U . . . C347 C 0.5333(6) 0.7840(11) 0.8180(5) 0.109(6) Uani 1 1 d . . . . . H347 H 0.509565 0.783912 0.831140 0.131 Uiso 1 1 calc R U . . . C350 C 0.6464(7) 0.9572(13) 0.5934(5) 0.115(6) Uani 1 1 d . . . . . H350 H 0.641053 0.981653 0.567425 0.138 Uiso 1 1 calc R U . . . C314 C 0.1253(6) 0.5270(11) 0.5866(5) 0.106(5) Uani 1 1 d . . . . . H314 H 0.118903 0.500982 0.560836 0.127 Uiso 1 1 calc R U . . . C305 C -0.0339(7) 0.2409(11) 0.6561(7) 0.132(8) Uani 1 1 d . . . . . H305 H -0.035087 0.201012 0.634442 0.159 Uiso 1 1 calc R U . . . C365 C 0.8452(6) 0.2768(10) 0.6280(6) 0.134(8) Uani 1 1 d . . . . . H365 H 0.865911 0.306623 0.647763 0.161 Uiso 1 1 calc R U . . . O1A O 0.2905(5) 0.7613(11) 0.8065(5) 0.099(6) Uani 0.5723 1 d D U P G 1 H1AA H 0.304100 0.758250 0.830199 0.148 Uiso 0.5723 1 calc R U P G 1 C3A C 0.3249(5) 0.8279(9) 0.6782(5) 0.063(5) Uani 0.5723 1 d D U P G 1 H3A H 0.328815 0.871642 0.659296 0.075 Uiso 0.5723 1 calc R U P G 1 C304 C -0.0038(6) 0.3186(12) 0.6600(6) 0.116(6) Uani 1 1 d . . . . . H304 H 0.015474 0.326156 0.642338 0.139 Uiso 1 1 calc R U . . . C315 C 0.0990(7) 0.5119(12) 0.6109(5) 0.113(6) Uani 1 1 d . . . . . H315 H 0.075607 0.471399 0.603130 0.135 Uiso 1 1 calc R U . . . C353 C 0.6572(8) 0.8739(14) 0.6630(6) 0.142(9) Uani 1 1 d . . . . . H353 H 0.661526 0.840559 0.686924 0.170 Uiso 1 1 calc R U . . . C4A C 0.3198(7) 0.8543(8) 0.7160(5) 0.064(5) Uani 0.5723 1 d D U P G 1 C7A C 0.3238(6) 0.9515(9) 0.7258(5) 0.066(5) Uani 0.5723 1 d D U P G 1 C12A C 0.2906(7) 1.0097(10) 0.7092(6) 0.079(6) Uani 0.5723 1 d D U P G 1 C1A C 0.3177(6) 0.6744(10) 0.6955(5) 0.081(7) Uani 0.5723 1 d D U P G 1 H1A H 0.316392 0.613094 0.688500 0.097 Uiso 0.5723 1 calc R U P G 1 C6A C 0.3131(6) 0.7005(9) 0.7332(6) 0.087(7) Uani 0.5723 1 d D U P G 1 H6A H 0.308926 0.656233 0.751775 0.104 Uiso 0.5723 1 calc R U P G 1 C8A C 0.3606(6) 0.9866(10) 0.7513(6) 0.075(5) Uani 0.5723 1 d D U P G 1 C354 C 0.6836(8) 0.8617(15) 0.6373(7) 0.147(9) Uani 1 1 d . . . . . H354 H 0.706162 0.818905 0.643909 0.177 Uiso 1 1 calc R U . . . C10A C 0.3319(8) 1.1340(12) 0.7421(7) 0.101(8) Uani 0.5723 1 d D U P G 1 H10A H 0.334698 1.196089 0.747490 0.121 Uiso 0.5723 1 calc R U P G 1 C348 C 0.6033(7) 0.7499(18) 0.8172(7) 0.106(6) Uani 0.69(2) 1 d D . P H 1 H348 H 0.629711 0.724784 0.831126 0.128 Uiso 0.69(2) 1 calc R U P H 1 C5A C 0.3145(6) 0.7902(9) 0.7445(5) 0.076(6) Uani 0.5723 1 d D U P G 1 C9A C 0.3647(8) 1.0770(11) 0.7584(7) 0.093(7) Uani 0.5723 1 d D U P G 1 H9A H 0.390431 1.099845 0.774764 0.112 Uiso 0.5723 1 calc R U P G 1 C2A C 0.3243(6) 0.7384(10) 0.6681(5) 0.078(6) Uani 0.5723 1 d D U P G 1 H2A H 0.328305 0.720812 0.642559 0.093 Uiso 0.5723 1 calc R U P G 1 C349 C 0.6037(7) 0.8005(18) 0.7838(7) 0.106(6) Uani 0.69(2) 1 d D . P H 1 H349 H 0.628987 0.804371 0.773015 0.128 Uiso 0.69(2) 1 calc R U P H 1 C11A C 0.2949(8) 1.1010(11) 0.7178(7) 0.096(7) Uani 0.5723 1 d D U P G 1 H11A H 0.272034 1.140612 0.706728 0.115 Uiso 0.5723 1 calc R U P G 1 C15A C 0.2163(10) 1.022(2) 0.6705(8) 0.118(11) Uani 0.5723 1 d D U P G 1 H15A H 0.222853 1.070222 0.653659 0.178 Uiso 0.5723 1 calc . U P I 1 H15B H 0.205746 1.046475 0.693058 0.178 Uiso 0.5723 1 calc . U P J 1 H15C H 0.193976 0.983008 0.654976 0.178 Uiso 0.5723 1 calc . U P K 1 C13A C 0.3114(9) 0.8218(13) 0.7856(6) 0.096(8) Uani 0.5723 1 d D U P G 1 H13A H 0.340990 0.833005 0.801178 0.115 Uiso 0.5723 1 calc R U P G 1 H13B H 0.295487 0.879115 0.783123 0.115 Uiso 0.5723 1 calc R U P G 1 I412 I 0.58617(10) 0.0052(3) 0.34801(13) 0.0767(7) Uani 0.491 1 d D . P B 2 Zn46 Zn 0.5556(2) 0.1496(5) 0.3695(2) 0.072(2) Uani 0.491 1 d D . P B 2 I411 I 0.48640(13) 0.1626(5) 0.39547(15) 0.0953(11) Uani 0.491 1 d D . P B 2 I408 I 0.43930(15) 1.4646(4) 0.6293(2) 0.095(2) Uani 0.38(2) 1 d D . P A 2 Zn44 Zn 0.4111(2) 1.3534(5) 0.6737(2) 0.058(3) Uani 0.38(2) 1 d D . P A 2 I407 I 0.3786(4) 1.4002(9) 0.7293(4) 0.204(7) Uani 0.38(2) 1 d D . P A 2 I302 I -0.06489(17) 0.0169(5) 0.6256(3) 0.210(3) Uani 0.730(16) 1 d D . P E 1 Zn31 Zn -0.1012(2) 0.1288(4) 0.6636(2) 0.132(3) Uani 0.730(16) 1 d D . P E 1 I301 I -0.1321(3) 0.0984(3) 0.72390(14) 0.171(2) Uani 0.730(16) 1 d D . P E 1 I410 I 0.7911(3) 0.9266(5) 0.6037(3) 0.246(5) Uani 0.3941 1 d D . P C 2 I409 I 0.6855(3) 0.9692(4) 0.4982(2) 0.192(4) Uani 0.3941 1 d D . P C 2 Zn45 Zn 0.7168(4) 0.8879(6) 0.5624(4) 0.173(7) Uani 0.3941 1 d D . P C 2 I403 I 0.17231(11) 0.5344(3) 0.49309(9) 0.0874(9) Uani 0.455(3) 1 d D U P F 2 Zn42 Zn 0.20518(15) 0.5958(3) 0.56104(13) 0.0615(15) Uani 0.455(3) 1 d D U P F 2 I404 I 0.27669(9) 0.53644(18) 0.59981(11) 0.0822(8) Uani 0.455(3) 1 d D U P F 2 I504 I 0.3069(5) 0.5922(13) 0.6247(5) 0.080 Uiso 0.0608(19) 1 d . U P F 3 I503 I 0.2095(5) 0.5142(13) 0.5208(5) 0.080 Uiso 0.0608(19) 1 d . U P F 3 Zn52 Zn 0.2356(11) 0.611(3) 0.5817(11) 0.080 Uiso 0.0608(19) 1 d . U P F 3 I509 I 0.6374(12) 0.938(3) 0.4755(10) 0.080 Uiso 0.0255 1 d D U P C 3 I510 I 0.7580(11) 0.959(3) 0.5646(11) 0.080 Uiso 0.0255 1 d D U P C 3 Zn55 Zn 0.6844(15) 0.887(5) 0.5403(16) 0.080 Uiso 0.0255 1 d D U P C 3 I512 I 0.5535(18) 0.018(4) 0.3847(18) 0.080 Uiso 0.0167 1 d D U P B 3 Zn56 Zn 0.539(3) 0.193(6) 0.393(4) 0.080 Uiso 0.0167 1 d D U P B 3 I511 I 0.4619(18) 0.243(4) 0.4068(17) 0.080 Uiso 0.0167 1 d D U P B 3 I406 I 0.1108(4) 1.4842(5) 0.3572(2) 0.183(6) Uani 0.4617 1 d D . P D 2 Zn43 Zn 0.0741(4) 1.3485(8) 0.3788(4) 0.111(7) Uani 0.4617 1 d D . P D 2 I405 I 0.0026(3) 1.3472(10) 0.4008(3) 0.189(6) Uani 0.4617 1 d D . P D 2 I506 I 0.0872(10) 1.4914(17) 0.3767(7) 0.168(13) Uani 0.1565 1 d . . P D 3 I505 I -0.0161(10) 1.303(2) 0.3981(9) 0.230(16) Uani 0.1565 1 d . . P D 3 Zn53 Zn 0.0592(16) 1.337(3) 0.3755(13) 0.15(2) Uani 0.1565 1 d . . P D 3 C14A C 0.4296(9) 0.959(2) 0.7931(12) 0.135(13) Uani 0.5723 1 d D U P G 1 H14A H 0.448058 0.990709 0.778017 0.202 Uiso 0.5723 1 calc . U P L 1 H14B H 0.445685 0.908690 0.807211 0.202 Uiso 0.5723 1 calc . U P M 1 H14C H 0.420868 0.999639 0.812245 0.202 Uiso 0.5723 1 calc . U P N 1 C449 C 0.5785(18) 0.7563(19) 0.7653(11) 0.106(6) Uani 0.31(2) 1 d D . P H 2 H449 H 0.586945 0.732890 0.742449 0.128 Uiso 0.31(2) 1 calc R U P H 2 C448 C 0.5787(18) 0.703(2) 0.7979(10) 0.106(6) Uani 0.31(2) 1 d D . P H 2 H448 H 0.587710 0.642374 0.797279 0.128 Uiso 0.31(2) 1 calc R U P H 2 C4B C 0.7353(13) 0.748(3) 0.7557(11) 0.165(18) Uani 0.1959 1 d DG U P O -1 C5B C 0.7589(13) 0.738(3) 0.7261(12) 0.169(18) Uani 0.1959 1 d DG U P O -1 C6B C 0.7796(14) 0.811(4) 0.7135(15) 0.17(2) Uani 0.1959 1 d DG U P O -1 H6B H 0.795774 0.804318 0.693245 0.207 Uiso 0.1959 1 calc R U P O -1 C1B C 0.7767(17) 0.894(4) 0.7305(19) 0.17(2) Uani 0.1959 1 d G U P O -1 H1B H 0.790803 0.944393 0.721857 0.204 Uiso 0.1959 1 calc R U P O -1 C2B C 0.7530(17) 0.905(3) 0.7601(18) 0.17(2) Uani 0.1959 1 d G U P O -1 H2B H 0.751020 0.961503 0.771684 0.200 Uiso 0.1959 1 calc R U P O -1 C3B C 0.7324(15) 0.832(3) 0.7727(13) 0.159(19) Uani 0.1959 1 d DG U P O -1 H3B H 0.716209 0.838536 0.792900 0.191 Uiso 0.1959 1 calc R U P O -1 C7B C 0.7225(12) 0.667(3) 0.7752(12) 0.172(16) Uani 0.1959 1 d DG U P O -1 C12B C 0.6847(13) 0.624(4) 0.7567(13) 0.181(19) Uani 0.1959 1 d DG U P O -1 C11B C 0.6760(18) 0.538(4) 0.7684(17) 0.18(2) Uani 0.1959 1 d G U P O -1 H11B H 0.650112 0.508767 0.755768 0.212 Uiso 0.1959 1 calc R U P O -1 C10B C 0.705(2) 0.496(3) 0.7986(19) 0.18(2) Uani 0.1959 1 d G U P O -1 H10B H 0.699109 0.437199 0.806542 0.212 Uiso 0.1959 1 calc R U P O -1 C9B C 0.7429(19) 0.539(4) 0.8171(15) 0.17(2) Uani 0.1959 1 d G U P O -1 H9B H 0.762804 0.509719 0.837674 0.198 Uiso 0.1959 1 calc R U P O -1 C8B C 0.7516(13) 0.624(3) 0.8054(11) 0.162(18) Uani 0.1959 1 d DG U P O -1 O3B O 0.660(2) 0.675(5) 0.7270(18) 0.19(2) Uani 0.1959 1 d D U P O -1 C15B C 0.639(5) 0.631(8) 0.691(3) 0.22(4) Uani 0.1959 1 d D U P O -1 H15D H 0.626191 0.675512 0.671555 0.335 Uiso 0.1959 1 calc . U P P -1 H15E H 0.615872 0.592432 0.697244 0.335 Uiso 0.1959 1 calc . U P Q -1 H15F H 0.659859 0.594679 0.680996 0.335 Uiso 0.1959 1 calc . U P R -1 C4 C 0.5625(19) 0.430(6) 0.689(2) 0.15(2) Uani 0.1847 1 d D U P S -2 H4A H 0.541411 0.431383 0.706570 0.181 Uiso 0.1847 1 calc R U P S -2 H4B H 0.547498 0.405825 0.662888 0.181 Uiso 0.1847 1 calc R U P S -2 C5 C 0.578(2) 0.525(5) 0.683(2) 0.15(2) Uani 0.1847 1 d D U P S -2 H5A H 0.553136 0.563756 0.673072 0.180 Uiso 0.1847 1 calc R U P S -2 H5B H 0.597149 0.524352 0.663647 0.180 Uiso 0.1847 1 calc R U P S -2 C6 C 0.604(2) 0.562(4) 0.723(2) 0.15(2) Uani 0.1847 1 d D U P S -2 H6C H 0.614988 0.622120 0.718490 0.181 Uiso 0.1847 1 calc R U P S -2 H6D H 0.583940 0.568729 0.741688 0.181 Uiso 0.1847 1 calc R U P S -2 C7 C 0.6417(19) 0.502(5) 0.742(2) 0.15(2) Uani 0.1847 1 d D U P S -2 H7A H 0.663938 0.503775 0.725189 0.175 Uiso 0.1847 1 calc R U P S -2 H7B H 0.655015 0.524770 0.768354 0.175 Uiso 0.1847 1 calc R U P S -2 C10 C 0.628(2) 0.405(5) 0.745(2) 0.15(2) Uani 0.1847 1 d D U P S -2 H10C H 0.611181 0.400860 0.766767 0.179 Uiso 0.1847 1 calc R U P S -2 H10D H 0.654094 0.367437 0.753310 0.179 Uiso 0.1847 1 calc R U P S -2 C11 C 0.600(2) 0.368(4) 0.707(2) 0.15(2) Uani 0.1847 1 d D U P S -2 H11C H 0.588455 0.309079 0.712353 0.175 Uiso 0.1847 1 calc R U P S -2 H11D H 0.618798 0.358952 0.687327 0.175 Uiso 0.1847 1 calc R U P S -2 O2B O 0.7888(16) 0.668(4) 0.8227(16) 0.162(19) Uani 0.1959 1 d D U P O -1 C12 C 0.1733(11) 1.319(3) 0.5948(10) 0.080 Uiso 0.2419 1 d D U P . . H12A H 0.167231 1.381693 0.600890 0.096 Uiso 0.2419 1 calc R U P . . H12B H 0.190830 1.319328 0.574087 0.096 Uiso 0.2419 1 calc R U P . . C13 C 0.1992(9) 1.274(3) 0.6325(11) 0.080 Uiso 0.2419 1 d D U P . . H13E H 0.225528 1.309412 0.643151 0.096 Uiso 0.2419 1 calc R U P . . H13F H 0.208438 1.213872 0.625800 0.096 Uiso 0.2419 1 calc R U P . . C14 C 0.1715(11) 1.266(3) 0.6643(8) 0.080 Uiso 0.2419 1 d D U P . . H14G H 0.188180 1.233911 0.687686 0.096 Uiso 0.2419 1 calc R U P . . H14H H 0.164993 1.326513 0.673108 0.096 Uiso 0.2419 1 calc R U P . . C15 C 0.1289(11) 1.217(3) 0.6485(10) 0.080 Uiso 0.2419 1 d D U P . . H15G H 0.111330 1.215391 0.669165 0.096 Uiso 0.2419 1 calc R U P . . H15H H 0.135350 1.154136 0.642280 0.096 Uiso 0.2419 1 calc R U P . . C16 C 0.1029(9) 1.262(3) 0.6109(10) 0.080 Uiso 0.2419 1 d D U P . . H16A H 0.093438 1.321370 0.617737 0.096 Uiso 0.2419 1 calc R U P . . H16B H 0.076718 1.225761 0.600205 0.096 Uiso 0.2419 1 calc R U P . . C17 C 0.1305(11) 1.270(3) 0.5791(8) 0.080 Uiso 0.2419 1 d D U P . . H17A H 0.136675 1.210221 0.569925 0.096 Uiso 0.2419 1 calc R U P . . H17B H 0.113735 1.303399 0.556083 0.096 Uiso 0.2419 1 calc R U P . . O1B O 0.8008(19) 0.623(6) 0.702(3) 0.23(3) Uani 0.1959 1 d D U P O -1 H1BA H 0.818895 0.641030 0.721933 0.341 Uiso 0.1959 1 calc R U P O -1 C13B C 0.7588(17) 0.650(4) 0.7054(18) 0.18(2) Uani 0.1959 1 d D U P O -1 H13C H 0.746403 0.603890 0.720549 0.221 Uiso 0.1959 1 calc R U P O -1 H13D H 0.739963 0.653820 0.678633 0.221 Uiso 0.1959 1 calc R U P O -1 C3 C 0.5802(18) 0.763(3) 0.4957(15) 0.136(18) Uani 0.2231 1 d D U P T 1 H3C H 0.549452 0.745594 0.493078 0.164 Uiso 0.2231 1 calc R U P T 1 H3D H 0.598460 0.710264 0.505082 0.164 Uiso 0.2231 1 calc R U P T 1 C8 C 0.5883(19) 0.794(4) 0.4552(13) 0.141(18) Uani 0.2231 1 d D U P T 1 H8A H 0.619401 0.808124 0.457713 0.169 Uiso 0.2231 1 calc R U P T 1 H8B H 0.580967 0.744781 0.435614 0.169 Uiso 0.2231 1 calc R U P T 1 C9 C 0.561(2) 0.876(4) 0.4405(10) 0.144(19) Uani 0.2231 1 d D U P T 1 H9C H 0.529641 0.860570 0.436518 0.173 Uiso 0.2231 1 calc R U P T 1 H9D H 0.566632 0.895411 0.414612 0.173 Uiso 0.2231 1 calc R U P T 1 C18 C 0.571(2) 0.953(3) 0.4706(13) 0.144(18) Uani 0.2231 1 d D U P T 1 H18A H 0.601615 0.971602 0.472982 0.172 Uiso 0.2231 1 calc R U P T 1 H18B H 0.552221 1.004362 0.461255 0.172 Uiso 0.2231 1 calc R U P T 1 C19 C 0.5639(17) 0.922(4) 0.5114(11) 0.128(18) Uani 0.2231 1 d D U P T 1 H19A H 0.571848 0.971056 0.530923 0.154 Uiso 0.2231 1 calc R U P T 1 H19B H 0.532835 0.908237 0.509502 0.154 Uiso 0.2231 1 calc R U P T 1 C1C C 0.5914(15) 0.840(4) 0.5255(11) 0.123(17) Uani 0.2231 1 d D U P T 1 H1CA H 0.622491 0.854635 0.528812 0.148 Uiso 0.2231 1 calc R U P T 1 H1CB H 0.586200 0.820398 0.551669 0.148 Uiso 0.2231 1 calc R U P T 1 C14B C 0.822(3) 0.618(7) 0.849(3) 0.19(4) Uani 0.1959 1 d D U P O -1 H14D H 0.840563 0.588046 0.833156 0.291 Uiso 0.1959 1 calc . U P U -1 H14E H 0.808473 0.572675 0.862958 0.291 Uiso 0.1959 1 calc . U P V -1 H14F H 0.839531 0.658076 0.868014 0.291 Uiso 0.1959 1 calc . U P W -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 I307 0.0583(16) 0.0753(15) 0.125(2) -0.0489(13) -0.0134(10) -0.0014(9) I312 0.250(6) 0.0518(16) 0.129(5) -0.012(2) -0.077(3) -0.008(2) I309 0.0992(12) 0.0414(9) 0.0976(12) 0.0099(8) 0.0345(10) 0.0114(8) I308 0.194(5) 0.0601(19) 0.253(6) 0.056(2) -0.141(5) -0.030(2) I306 0.132(4) 0.036(2) 0.065(3) -0.003(2) -0.040(2) 0.008(2) I401 0.048(3) 0.073(3) 0.084(4) 0.026(2) -0.016(2) -0.0031(17) I311 0.209(7) 0.165(6) 0.161(6) 0.027(5) -0.006(4) -0.066(5) I310 0.0948(12) 0.0421(10) 0.1274(15) -0.0154(9) -0.0048(11) -0.0025(8) I303 0.549(15) 0.092(4) 0.242(7) -0.098(4) 0.210(8) -0.144(6) I304 0.305(8) 0.080(3) 0.489(13) 0.095(5) 0.239(9) 0.086(4) I402 0.086(3) 0.0191(19) 0.099(5) -0.0028(16) -0.0219(19) 0.0024(14) I305 0.085(3) 0.141(6) 0.084(4) 0.018(3) 0.023(3) 0.047(3) Zn34 0.118(6) 0.041(4) 0.167(8) -0.015(4) -0.076(5) 0.003(3) Zn36 0.144(6) 0.051(4) 0.091(5) 0.012(3) -0.076(4) -0.013(4) Zn33 0.075(6) 0.058(8) 0.049(6) -0.017(5) -0.016(6) 0.017(5) Zn41 0.053(5) 0.009(3) 0.081(6) 0.010(3) -0.028(4) -0.001(3) Zn32 0.298(13) 0.022(4) 0.242(11) -0.005(5) 0.118(9) 0.005(6) Zn35 0.0810(19) 0.044(2) 0.080(2) -0.0002(15) 0.0194(18) 0.0083(16) N310 0.074(5) 0.025(4) 0.070(5) -0.005(4) -0.023(4) 0.000(4) N313 0.061(5) 0.057(6) 0.086(7) 0.006(5) -0.026(5) -0.002(5) N309 0.074(6) 0.032(4) 0.067(5) -0.007(4) -0.017(4) -0.003(4) N315 0.074(6) 0.056(6) 0.069(6) 0.010(5) -0.008(5) -0.003(5) N303 0.082(6) 0.036(4) 0.074(6) -0.005(4) -0.021(5) -0.003(4) N308 0.076(6) 0.036(4) 0.063(5) -0.007(4) -0.021(4) 0.002(4) N322 0.086(7) 0.045(5) 0.082(7) 0.014(5) -0.022(5) -0.002(5) N304 0.088(7) 0.058(6) 0.066(6) 0.009(5) -0.016(5) -0.003(5) N312 0.085(6) 0.028(4) 0.103(8) -0.009(4) -0.034(6) 0.011(4) N314 0.070(6) 0.063(6) 0.073(6) 0.007(5) 0.000(5) 0.009(5) N307 0.105(8) 0.044(5) 0.091(8) -0.004(5) 0.000(6) 0.000(5) N319 0.105(8) 0.053(6) 0.101(9) -0.001(6) 0.016(7) -0.004(6) N302 0.091(7) 0.054(6) 0.077(7) 0.004(5) -0.021(6) -0.002(5) N316 0.101(8) 0.052(6) 0.076(7) 0.011(5) 0.003(6) 0.019(5) N305 0.087(7) 0.080(7) 0.061(6) -0.007(5) -0.006(5) -0.011(6) N320 0.081(6) 0.033(5) 0.102(8) 0.007(5) -0.025(6) -0.001(4) N321 0.093(7) 0.052(6) 0.090(7) 0.012(5) -0.014(6) -0.003(5) C321 0.074(7) 0.038(5) 0.063(6) -0.010(5) -0.006(5) -0.012(5) N311 0.113(8) 0.037(5) 0.073(6) -0.014(4) -0.040(6) 0.014(5) N317 0.109(9) 0.057(6) 0.070(6) 0.000(5) -0.027(6) 0.001(6) N323 0.100(8) 0.038(5) 0.119(9) 0.011(5) -0.034(7) -0.009(5) C309 0.096(9) 0.040(6) 0.063(7) 0.005(5) -0.016(6) -0.005(6) C342 0.063(6) 0.056(6) 0.064(7) 0.010(5) -0.010(5) 0.009(5) N301 0.085(8) 0.081(9) 0.099(9) -0.010(7) -0.019(7) 0.012(7) N324 0.098(8) 0.044(5) 0.099(8) 0.017(5) -0.020(6) -0.001(5) C326 0.062(6) 0.034(5) 0.062(6) -0.011(4) -0.013(5) -0.003(4) C325 0.071(7) 0.041(5) 0.065(6) 0.001(5) -0.013(5) 0.003(5) N306 0.139(11) 0.037(5) 0.095(8) 0.003(5) 0.023(8) 0.015(6) C327 0.078(7) 0.036(5) 0.068(7) -0.006(5) -0.023(6) 0.005(5) C324 0.081(7) 0.033(5) 0.062(6) -0.003(4) -0.008(5) 0.006(5) C343 0.069(7) 0.052(6) 0.070(7) 0.007(5) -0.005(6) 0.005(5) C345 0.077(8) 0.057(7) 0.076(8) 0.013(6) -0.010(6) 0.005(6) C306 0.086(8) 0.053(7) 0.071(8) 0.007(6) -0.020(7) 0.010(6) C339 0.066(6) 0.055(6) 0.065(7) 0.003(5) -0.007(5) 0.006(5) C334 0.082(7) 0.020(4) 0.079(7) -0.012(4) -0.018(6) -0.002(4) C307 0.085(8) 0.048(6) 0.059(7) 0.003(5) -0.016(6) 0.003(6) C323 0.107(10) 0.040(6) 0.080(8) 0.001(5) -0.013(7) 0.000(6) C303 0.080(8) 0.043(6) 0.086(9) -0.007(6) -0.025(7) -0.004(6) N318 0.124(11) 0.075(8) 0.104(10) 0.012(7) 0.027(8) 0.023(8) C361 0.093(9) 0.029(5) 0.095(9) 0.018(5) -0.007(7) 0.000(5) C362 0.087(9) 0.056(7) 0.092(9) 0.026(6) -0.013(7) 0.000(6) C338 0.080(8) 0.047(6) 0.093(9) 0.016(6) -0.006(7) 0.005(6) C331 0.090(8) 0.050(7) 0.075(8) -0.002(6) -0.026(7) 0.006(6) C333 0.097(9) 0.040(6) 0.095(9) 0.005(6) -0.036(7) -0.003(6) C352 0.103(10) 0.062(8) 0.085(9) 0.006(7) 0.011(8) 0.019(7) C370 0.093(9) 0.047(6) 0.094(9) 0.016(6) -0.024(7) -0.002(6) C302 0.110(11) 0.062(8) 0.075(8) -0.010(6) -0.030(8) -0.013(8) C357 0.078(8) 0.045(6) 0.090(9) 0.009(6) -0.002(7) 0.006(6) C316 0.088(9) 0.053(7) 0.082(9) -0.001(6) -0.011(7) -0.002(6) C337 0.072(7) 0.063(7) 0.078(8) -0.008(6) -0.009(6) -0.002(6) C301 0.094(9) 0.048(7) 0.090(9) 0.005(6) -0.019(7) 0.005(6) C360 0.101(9) 0.036(6) 0.090(9) 0.005(6) -0.001(7) -0.009(6) C344 0.105(10) 0.062(8) 0.068(8) -0.002(6) -0.003(7) 0.017(7) C319 0.117(11) 0.038(6) 0.084(9) -0.013(6) -0.004(8) -0.019(6) C322 0.095(9) 0.052(7) 0.087(9) -0.002(6) -0.012(7) 0.004(6) C363 0.083(8) 0.056(7) 0.084(8) 0.014(6) -0.035(7) -0.002(6) C308 0.087(8) 0.060(7) 0.064(7) -0.002(6) -0.010(6) 0.007(6) C310 0.109(11) 0.081(9) 0.073(8) -0.019(7) 0.001(8) -0.030(8) C330 0.109(10) 0.044(6) 0.083(8) -0.013(6) -0.017(8) 0.001(6) C335 0.088(8) 0.042(6) 0.101(9) 0.006(6) -0.047(7) 0.008(6) C320 0.115(10) 0.039(6) 0.080(8) -0.002(5) -0.012(7) 0.002(6) C346 0.095(11) 0.079(10) 0.123(13) 0.035(9) -0.005(10) 0.015(8) C313 0.077(8) 0.076(9) 0.105(10) -0.023(8) 0.001(7) -0.015(7) C336 0.087(9) 0.044(6) 0.129(12) -0.006(7) -0.033(8) -0.004(6) C367 0.088(9) 0.043(6) 0.118(11) -0.004(7) -0.022(8) 0.001(6) C371 0.113(11) 0.038(6) 0.104(10) 0.017(6) -0.030(9) 0.007(6) C328 0.101(9) 0.033(5) 0.116(11) 0.008(6) -0.063(8) -0.004(6) C340 0.101(10) 0.071(9) 0.096(10) 0.018(7) 0.019(8) 0.019(8) C368 0.115(11) 0.037(6) 0.130(12) 0.019(7) -0.054(10) 0.007(7) C359 0.094(9) 0.050(7) 0.104(10) 0.018(7) 0.004(8) 0.025(7) O3A 0.129(13) 0.060(9) 0.067(9) 0.012(7) 0.008(8) 0.047(9) C332 0.105(10) 0.052(7) 0.091(9) -0.006(6) -0.044(8) -0.002(7) C369 0.108(11) 0.045(7) 0.126(12) 0.012(7) -0.045(9) 0.000(7) C355 0.124(13) 0.069(9) 0.097(11) 0.003(8) -0.026(9) 0.008(9) O2A 0.078(9) 0.068(9) 0.108(11) -0.026(8) 0.030(9) -0.024(8) C372 0.112(11) 0.053(7) 0.086(9) 0.006(6) -0.034(8) -0.006(7) C317 0.145(16) 0.104(13) 0.102(12) -0.040(10) 0.038(12) -0.029(12) C312 0.095(10) 0.067(9) 0.121(13) -0.031(9) -0.046(10) -0.005(8) C341 0.099(10) 0.073(9) 0.107(11) 0.032(8) 0.021(9) 0.027(8) C329 0.104(11) 0.063(8) 0.118(12) 0.014(8) -0.049(9) 0.005(8) C351 0.117(12) 0.074(9) 0.112(12) 0.037(9) 0.025(10) 0.027(9) C366 0.084(9) 0.065(8) 0.103(10) 0.008(7) -0.040(8) 0.011(7) C358 0.104(10) 0.057(8) 0.096(10) 0.006(7) -0.014(8) -0.007(7) C311 0.127(12) 0.066(8) 0.087(9) -0.016(7) 0.010(9) -0.037(9) C364 0.155(15) 0.023(5) 0.161(15) -0.005(7) -0.093(12) 0.019(7) C356 0.133(13) 0.044(7) 0.114(12) 0.005(7) -0.022(10) -0.016(8) C318 0.153(17) 0.082(11) 0.123(14) -0.033(10) 0.040(13) -0.040(11) C347 0.104(11) 0.093(11) 0.123(13) 0.049(10) 0.007(10) -0.003(9) C350 0.150(16) 0.106(13) 0.104(12) 0.029(10) 0.062(12) 0.023(12) C314 0.125(14) 0.084(11) 0.100(12) -0.014(9) 0.006(10) -0.015(10) C305 0.154(18) 0.063(10) 0.160(19) -0.055(11) -0.015(15) -0.027(11) C365 0.147(15) 0.056(8) 0.145(15) 0.002(9) -0.093(13) -0.008(9) O1A 0.078(10) 0.092(12) 0.117(13) 0.055(10) -0.001(9) 0.012(9) C3A 0.047(8) 0.028(8) 0.096(13) -0.001(8) -0.024(9) 0.006(7) C304 0.137(15) 0.093(12) 0.120(13) -0.044(10) 0.032(11) -0.035(11) C315 0.146(16) 0.102(13) 0.096(12) -0.024(10) 0.039(12) -0.019(11) C353 0.19(2) 0.129(16) 0.117(14) 0.062(12) 0.056(15) 0.090(16) C4A 0.077(11) 0.017(7) 0.096(13) 0.004(8) 0.015(10) 0.001(7) C7A 0.101(13) 0.030(8) 0.067(11) 0.006(7) 0.021(10) 0.005(9) C12A 0.132(16) 0.035(9) 0.077(12) 0.012(8) 0.038(12) 0.013(10) C1A 0.061(10) 0.036(9) 0.119(16) -0.018(10) -0.042(11) 0.002(8) C6A 0.054(10) 0.036(9) 0.150(18) 0.029(11) -0.028(12) -0.004(8) C8A 0.113(15) 0.040(9) 0.081(12) -0.009(9) 0.040(11) -0.021(10) C354 0.18(2) 0.144(18) 0.142(17) 0.053(15) 0.083(16) 0.096(16) C10A 0.18(2) 0.042(11) 0.092(15) -0.007(11) 0.064(16) -0.011(14) C348 0.088(11) 0.112(14) 0.118(13) 0.059(11) 0.017(9) 0.031(9) C5A 0.062(10) 0.037(9) 0.116(15) 0.004(10) -0.009(10) 0.000(8) C9A 0.147(19) 0.049(11) 0.102(15) -0.023(11) 0.068(15) -0.021(12) C2A 0.054(10) 0.066(12) 0.098(14) -0.029(11) -0.018(10) 0.005(9) C349 0.088(11) 0.112(14) 0.118(13) 0.059(11) 0.017(9) 0.031(9) C11A 0.16(2) 0.057(12) 0.078(14) 0.015(10) 0.050(14) 0.022(14) C15A 0.15(3) 0.12(2) 0.092(18) 0.042(17) 0.050(18) 0.07(2) C13A 0.112(17) 0.040(11) 0.124(18) 0.024(12) -0.001(15) -0.015(11) I412 0.0884(14) 0.0427(12) 0.0784(19) -0.0077(10) -0.0306(11) -0.0080(9) Zn46 0.077(3) 0.058(4) 0.077(4) 0.019(3) 0.010(3) -0.006(2) I411 0.0856(18) 0.123(3) 0.0789(19) -0.0073(18) 0.0204(15) -0.0333(17) I408 0.070(3) 0.044(2) 0.162(4) 0.041(2) 0.000(3) -0.0007(15) Zn44 0.039(4) 0.038(5) 0.087(6) -0.001(4) -0.012(4) 0.005(3) I407 0.192(9) 0.122(5) 0.245(10) -0.096(6) -0.078(7) 0.045(5) I302 0.160(3) 0.072(2) 0.350(6) -0.063(3) -0.058(4) 0.0088(18) Zn31 0.126(5) 0.059(3) 0.170(6) 0.018(3) -0.065(4) -0.008(3) I301 0.136(3) 0.122(2) 0.205(4) 0.084(2) -0.078(2) -0.035(2) I410 0.244(9) 0.101(5) 0.443(16) -0.079(6) 0.186(10) -0.063(5) I409 0.331(11) 0.071(3) 0.225(8) 0.059(4) 0.176(8) 0.076(5) Zn45 0.259(16) 0.036(4) 0.260(17) -0.014(7) 0.136(13) -0.008(7) I403 0.138(2) 0.0567(18) 0.0742(16) -0.0347(13) 0.0361(15) -0.0405(15) Zn42 0.086(3) 0.034(4) 0.066(3) -0.011(2) 0.020(2) -0.010(2) I404 0.0815(13) 0.0264(10) 0.135(2) -0.0113(11) 0.0127(13) 0.0044(9) I406 0.330(12) 0.047(2) 0.116(5) 0.000(3) -0.088(6) -0.017(4) Zn43 0.164(11) 0.049(6) 0.081(9) -0.005(5) -0.067(6) 0.038(6) I405 0.207(8) 0.250(11) 0.084(4) 0.002(4) -0.027(4) 0.160(8) I506 0.27(3) 0.052(5) 0.113(15) 0.001(8) -0.115(17) 0.018(13) I505 0.20(2) 0.157(16) 0.29(3) 0.008(15) -0.039(17) 0.018(14) Zn53 0.13(3) 0.091(15) 0.17(3) -0.064(14) -0.072(19) 0.017(13) C14A 0.078(17) 0.11(2) 0.21(3) -0.05(2) 0.02(2) -0.044(16) C449 0.088(11) 0.112(14) 0.118(13) 0.059(11) 0.017(9) 0.031(9) C448 0.088(11) 0.112(14) 0.118(13) 0.059(11) 0.017(9) 0.031(9) C4B 0.09(3) 0.28(4) 0.09(3) 0.07(3) -0.05(2) -0.01(3) C5B 0.09(3) 0.28(4) 0.11(3) 0.07(3) -0.04(2) -0.02(3) C6B 0.08(3) 0.29(5) 0.12(4) 0.07(3) -0.04(2) -0.03(3) C1B 0.08(3) 0.29(4) 0.11(4) 0.06(3) -0.05(3) -0.05(3) C2B 0.08(3) 0.29(4) 0.10(4) 0.06(3) -0.06(3) -0.04(3) C3B 0.07(3) 0.28(4) 0.09(3) 0.06(3) -0.06(2) -0.03(3) C7B 0.13(3) 0.27(4) 0.11(3) 0.06(3) -0.008(19) 0.00(3) C12B 0.14(3) 0.26(4) 0.12(3) 0.06(3) -0.01(2) -0.01(3) C11B 0.15(4) 0.26(4) 0.11(3) 0.06(3) 0.00(3) 0.00(3) C10B 0.16(4) 0.27(4) 0.10(3) 0.06(3) 0.01(3) 0.00(3) C9B 0.15(4) 0.26(4) 0.09(3) 0.05(3) 0.01(3) 0.02(3) C8B 0.14(3) 0.25(4) 0.08(3) 0.04(3) 0.00(2) 0.02(3) O3B 0.17(4) 0.25(5) 0.13(4) 0.06(3) -0.03(3) -0.01(4) C15B 0.23(8) 0.25(8) 0.15(5) 0.05(5) -0.06(5) -0.01(6) C4 0.10(4) 0.24(6) 0.12(4) 0.03(4) 0.04(3) 0.00(4) C5 0.09(4) 0.23(6) 0.13(4) 0.03(4) 0.04(3) 0.00(4) C6 0.09(4) 0.23(6) 0.14(4) 0.02(4) 0.04(3) 0.00(4) C7 0.09(3) 0.23(6) 0.13(4) 0.03(4) 0.05(3) 0.00(4) C10 0.10(4) 0.23(6) 0.12(4) 0.03(4) 0.04(3) -0.01(4) C11 0.10(4) 0.24(6) 0.11(4) 0.04(4) 0.04(3) -0.01(4) O2B 0.15(3) 0.24(5) 0.09(3) 0.00(3) 0.00(2) 0.03(3) O1B 0.10(3) 0.34(7) 0.22(6) -0.02(6) -0.03(4) -0.04(4) C13B 0.11(3) 0.29(5) 0.14(4) 0.05(4) -0.02(3) -0.02(4) C3 0.06(2) 0.25(5) 0.09(3) 0.05(3) 0.00(2) 0.03(3) C8 0.07(3) 0.26(5) 0.08(2) 0.03(3) 0.00(2) 0.02(3) C9 0.10(3) 0.26(5) 0.07(2) 0.05(3) 0.01(2) 0.02(3) C18 0.11(3) 0.25(5) 0.06(2) 0.05(2) 0.01(2) 0.02(3) C19 0.07(2) 0.25(5) 0.06(2) 0.06(3) 0.00(2) 0.05(3) C1C 0.05(2) 0.24(5) 0.08(2) 0.06(2) 0.01(2) 0.04(3) C14B 0.18(5) 0.27(8) 0.10(5) -0.02(5) -0.04(4) 0.05(5) 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 0 0 1 0.0547 0 0 -1 0.0583 0 2 1 0.0382 1 0 0 0.0172 -1 0 0 0.0497 1 0 -1 0.0444 -1 0 1 0.0462 1 -1 -2 0.0842 -2 0 -1 0.0567 1 -2 -1 0.0799 -2 1 0 0.0570 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 I308 Zn34 I307 125.0(3) . . ? N313 Zn34 I307 107.4(5) . . ? N313 Zn34 I308 108.2(5) . . ? N312 Zn34 I307 105.8(5) . . ? N312 Zn34 I308 108.6(5) . . ? N312 Zn34 N313 98.8(4) . . ? I312 Zn36 I311 124.0(5) . . ? N305 Zn36 I312 111.4(6) 4_665 . ? N305 Zn36 I311 109.5(6) 4_665 . ? N305 Zn36 N324 102.9(6) 4_665 . ? N324 Zn36 I312 100.2(5) . . ? N324 Zn36 I311 106.3(6) . . ? I306 Zn33 I305 125.0(6) . . ? N311 Zn33 I306 107.6(7) . . ? N311 Zn33 I305 106.7(6) . . ? N311 Zn33 N317 102.1(6) . 4_575 ? N317 Zn33 I306 108.1(6) 4_575 . ? N317 Zn33 I305 105.1(7) 4_575 . ? I401 Zn41 I402 127.3(5) . . ? N323 Zn41 I401 103.3(6) 1_455 . ? N323 Zn41 I402 110.4(6) 1_455 . ? N301 Zn41 I401 110.2(6) . . ? N301 Zn41 I402 106.3(6) . . ? N301 Zn41 N323 94.7(6) . 1_455 ? I303 Zn32 I304 120.0(5) . . ? N307 Zn32 I303 107.9(5) . . ? N307 Zn32 I304 106.4(5) . . ? N307 Zn32 N306 102.8(6) . . ? N306 Zn32 I303 105.3(6) . . ? N306 Zn32 I304 113.0(6) . . ? I310 Zn35 I309 121.6(2) . . ? N319 Zn35 I309 110.3(4) . . ? N319 Zn35 I310 106.5(4) . . ? N318 Zn35 I309 104.9(4) . . ? N318 Zn35 I310 110.0(5) . . ? N318 Zn35 N319 101.6(6) . . ? C326 N310 C325 113.3(8) . . ? C337 N313 Zn34 122.6(10) . . ? C337 N313 C341 118.3(11) . . ? C337 N313 Zn44 122.9(10) . . ? C341 N313 Zn34 119.0(9) . . ? C341 N313 Zn44 118.6(9) . . ? C325 N309 C324 113.9(9) . . ? C342 N315 C343 113.2(11) . . ? C307 N303 C306 112.8(12) . . ? C326 N308 C324 114.2(9) . . ? C361 N322 C362 114.3(11) . . ? C307 N304 C308 114.1(11) . . ? C336 N312 Zn34 119.1(8) . . ? C336 N312 Zn44 120.9(8) . . ? C332 N312 Zn34 122.3(8) . . ? C332 N312 C336 118.4(10) . . ? C332 N312 Zn44 120.7(8) . . ? C342 N314 C344 113.9(11) . . ? C323 N307 Zn32 120.1(9) . . ? C323 N307 Zn42 122.1(9) . . ? C323 N307 Zn52 93.9(13) . . ? C319 N307 Zn32 121.7(9) . . ? C319 N307 C323 118.1(11) . . ? C319 N307 Zn42 119.8(8) . . ? C319 N307 Zn52 146.5(14) . . ? C359 N319 Zn35 124.5(10) . . ? C359 N319 C355 119.3(12) . . ? C359 N319 Zn45 112.7(10) . . ? C359 N319 Zn55 85.2(15) . . ? C355 N319 Zn35 116.2(11) . . ? C355 N319 Zn45 127.9(11) . . ? C355 N319 Zn55 152.3(19) . . ? C308 N302 C306 114.4(12) . . ? C343 N316 C344 115.7(11) . . ? Zn36 N305 Zn46 5.6(4) 4_566 4_566 ? C312 N305 Zn36 122.3(10) . 4_566 ? C312 N305 Zn46 116.7(9) . 4_566 ? C311 N305 Zn36 121.1(11) . 4_566 ? C311 N305 C312 116.6(12) . . ? C311 N305 Zn46 126.6(11) . 4_566 ? C360 N320 C362 114.6(10) . . ? C361 N321 C360 112.4(11) . . ? C322 C321 C324 122.6(10) . . ? C322 C321 C320 117.2(11) . . ? C320 C321 C324 120.1(10) . . ? C330 N311 Zn33 123.7(10) . . ? C330 N311 C329 116.6(11) . . ? C330 N311 Zn43 121.6(10) . . ? C330 N311 Zn53 131.8(13) . . ? C329 N311 Zn33 119.2(10) . . ? C329 N311 Zn43 121.7(10) . . ? C329 N311 Zn53 111.0(14) . . ? C347 N317 Zn33 122.3(13) . 4_676 ? C347 N317 C348 117.8(14) . . ? C347 N317 Zn43 126.3(13) . 4_676 ? C347 N317 Zn53 113(2) . 4_676 ? C347 N317 C448 105(2) . . ? C348 N317 Zn33 118.4(11) . 4_676 ? C348 N317 Zn43 114.5(11) . 4_676 ? C348 N317 Zn53 128.4(18) . 4_676 ? C448 N317 Zn53 125(2) . 4_676 ? C366 N323 Zn41 120.9(9) . 1_655 ? C366 N323 Zn31 123.4(9) . 1_655 ? C365 N323 Zn41 121.1(10) . 1_655 ? C365 N323 C366 117.0(12) . . ? C365 N323 Zn31 119.4(9) . 1_655 ? Zn31 N323 Zn41 5.5(4) 1_655 1_655 ? C310 C309 C307 121.5(12) . . ? C310 C309 C313 116.8(13) . . ? C313 C309 C307 121.3(14) . . ? N315 C342 C339 115.5(11) . . ? N314 C342 N315 126.9(11) . . ? N314 C342 C339 117.5(10) . . ? C301 N301 Zn41 122.8(13) . . ? C301 N301 Zn31 126.3(13) . . ? C305 N301 Zn41 117.1(11) . . ? C305 N301 C301 119.4(16) . . ? C305 N301 Zn31 112.9(11) . . ? C368 N324 Zn36 117.2(9) . . ? C368 N324 C372 117.6(12) . . ? C368 N324 Zn46 122.7(9) . . ? C368 N324 Zn56 97(2) . . ? C372 N324 Zn36 124.7(9) . . ? C372 N324 Zn46 119.4(9) . . ? C372 N324 Zn56 134(3) . . ? N310 C326 C334 114.6(9) . . ? N308 C326 N310 127.4(9) . . ? N308 C326 C334 118.0(9) . . ? N310 C325 C327 116.3(9) . . ? N309 C325 N310 125.9(9) . . ? N309 C325 C327 117.8(9) . . ? C318 N306 Zn32 119.3(13) . . ? C318 N306 C314 115.7(15) . . ? C318 N306 Zn42 121.5(13) . . ? C314 N306 Zn32 125.1(12) . . ? C314 N306 Zn42 122.8(11) . . ? C331 C327 C325 122.6(10) . . ? C331 C327 C328 116.0(10) . . ? C328 C327 C325 121.3(10) . . ? N309 C324 N308 125.2(9) . . ? N309 C324 C321 116.9(9) . . ? N308 C324 C321 117.9(9) . . ? N315 C343 C345 117.5(12) . . ? N316 C343 N315 124.0(11) . . ? N316 C343 C345 118.4(11) . . ? C346 C345 C343 123.0(12) . . ? C346 C345 C349 116.2(14) . . ? C346 C345 C449 101(2) . . ? C349 C345 C343 120.3(14) . . ? C449 C345 C343 122.5(17) . . ? N303 C306 C303 117.5(14) . . ? N302 C306 N303 126.4(12) . . ? N302 C306 C303 116.0(12) . . ? C338 C339 C342 121.4(11) . . ? C340 C339 C342 121.4(12) . . ? C340 C339 C338 117.2(12) . . ? C333 C334 C326 119.0(9) . . ? C335 C334 C326 121.7(10) . . ? C335 C334 C333 119.1(10) . . ? N303 C307 C309 116.5(13) . . ? N304 C307 N303 127.0(12) . . ? N304 C307 C309 116.4(11) . . ? N307 C323 H323 118.8 . . ? N307 C323 C322 122.3(12) . . ? C322 C323 H323 118.8 . . ? C302 C303 C306 120.7(13) . . ? C304 C303 C306 120.7(16) . . ? C304 C303 C302 118.6(13) . . ? C350 N318 Zn35 124.4(11) . . ? C350 N318 Zn45 114.3(12) . . ? C350 N318 Zn55 90(2) . . ? C354 N318 Zn35 117.7(12) . . ? C354 N318 C350 117.9(15) . . ? C354 N318 Zn45 127.2(12) . . ? C354 N318 Zn55 142(2) . . ? N322 C361 N321 127.0(11) . . ? N322 C361 C363 118.3(10) . . ? N321 C361 C363 114.7(11) . . ? N322 C362 C370 114.7(12) . . ? N320 C362 N322 125.6(12) . . ? N320 C362 C370 119.7(11) . . ? C339 C338 H338 119.2 . . ? C339 C338 C337 121.5(12) . . ? C337 C338 H338 119.2 . . ? C327 C331 H331 119.9 . . ? C327 C331 C330 120.2(12) . . ? C330 C331 H331 119.9 . . ? C334 C333 H333 121.0 . . ? C334 C333 C332 117.9(11) . . ? C332 C333 H333 121.0 . . ? C351 C352 C344 122.1(13) . . ? C351 C352 C353 115.7(15) . . ? C353 C352 C344 122.1(13) . . ? C371 C370 C362 123.4(12) . . ? C371 C370 C369 118.2(12) . . ? C369 C370 C362 118.4(12) . . ? C303 C302 H302 120.7 . . ? C303 C302 C301 118.6(13) . . ? C301 C302 H302 120.7 . . ? C358 C357 C360 122.7(13) . . ? C358 C357 C356 115.4(12) . . ? C356 C357 C360 121.8(12) . . ? C317 C316 C308 121.9(13) . . ? C317 C316 C315 116.7(16) . . ? C315 C316 C308 121.3(14) . . ? N313 C337 C338 121.0(14) . . ? N313 C337 H337 119.5 . . ? C338 C337 H337 119.5 . . ? N301 C301 C302 123.1(17) . . ? N301 C301 H301 118.4 . . ? C302 C301 H301 118.4 . . ? N320 C360 N321 125.9(11) . . ? N320 C360 C357 119.6(11) . . ? N321 C360 C357 114.4(11) . . ? N314 C344 N316 126.0(14) . . ? N314 C344 C352 117.1(12) . . ? N316 C344 C352 116.8(12) . . ? N307 C319 H319 118.0 . . ? N307 C319 C320 124.1(12) . . ? C320 C319 H319 118.0 . . ? C321 C322 C323 119.6(12) . . ? C321 C322 H322 120.2 . . ? C323 C322 H322 120.2 . . ? C367 C363 C361 123.0(11) . . ? C367 C363 C364 119.8(11) . . ? C364 C363 C361 117.3(11) . . ? N304 C308 C316 115.7(12) . . ? N302 C308 N304 125.3(14) . . ? N302 C308 C316 119.0(12) . . ? C309 C310 H310 119.1 . . ? C309 C310 C311 121.9(13) . . ? C311 C310 H310 119.1 . . ? N311 C330 C331 124.2(13) . . ? N311 C330 H330 117.9 . . ? C331 C330 H330 117.9 . . ? C334 C335 H335 119.7 . . ? C334 C335 C336 120.5(11) . . ? C336 C335 H335 119.7 . . ? C321 C320 H320 120.8 . . ? C319 C320 C321 118.5(12) . . ? C319 C320 H320 120.8 . . ? C345 C346 H346 118.8 . . ? C345 C346 C347 122.5(15) . . ? C347 C346 H346 118.8 . . ? C309 C313 H313 120.9 . . ? C309 C313 C312 118.3(16) . . ? C312 C313 H313 120.9 . . ? N312 C336 C335 120.9(12) . . ? N312 C336 H336 119.5 . . ? C335 C336 H336 119.5 . . ? C363 C367 H367 120.1 . . ? C363 C367 C366 119.9(13) . . ? C366 C367 H367 120.1 . . ? C370 C371 H371 119.3 . . ? C372 C371 C370 121.5(13) . . ? C372 C371 H371 119.3 . . ? C327 C328 H328 120.3 . . ? C329 C328 C327 119.4(12) . . ? C329 C328 H328 120.3 . . ? C339 C340 H340 119.4 . . ? C339 C340 C341 121.2(15) . . ? C341 C340 H340 119.4 . . ? N324 C368 H368 117.8 . . ? N324 C368 C369 124.4(12) . . ? C369 C368 H368 117.8 . . ? N319 C359 H359 119.8 . . ? N319 C359 C358 120.5(12) . . ? C358 C359 H359 119.8 . . ? C12A O3A C15A 120(2) . . ? N312 C332 C333 123.0(11) . . ? N312 C332 H332 118.5 . . ? C333 C332 H332 118.5 . . ? C370 C369 H369 121.9 . . ? C368 C369 C370 116.2(12) . . ? C368 C369 H369 121.9 . . ? N319 C355 H355 118.8 . . ? N319 C355 C356 122.5(15) . . ? C356 C355 H355 118.8 . . ? C8A O2A C14A 117(2) . . ? N324 C372 H372 119.0 . . ? C371 C372 N324 121.9(13) . . ? C371 C372 H372 119.0 . . ? C316 C317 H317 120.5 . . ? C316 C317 C318 119.1(16) . . ? C318 C317 H317 120.5 . . ? N305 C312 C313 123.9(14) . . ? N305 C312 H312 118.1 . . ? C313 C312 H312 118.1 . . ? N313 C341 C340 120.7(13) . . ? N313 C341 H341 119.7 . . ? C340 C341 H341 119.7 . . ? N311 C329 C328 123.4(13) . . ? N311 C329 H329 118.3 . . ? C328 C329 H329 118.3 . . ? C352 C351 H351 120.6 . . ? C352 C351 C350 118.7(15) . . ? C350 C351 H351 120.6 . . ? N323 C366 C367 121.8(13) . . ? N323 C366 H366 119.1 . . ? C367 C366 H366 119.1 . . ? C357 C358 C359 120.7(13) . . ? C357 C358 H358 119.7 . . ? C359 C358 H358 119.7 . . ? N305 C311 C310 121.4(15) . . ? N305 C311 H311 119.3 . . ? C310 C311 H311 119.3 . . ? C363 C364 H364 123.0 . . ? C363 C364 C365 114.0(12) . . ? C365 C364 H364 123.0 . . ? C357 C356 H356 119.2 . . ? C355 C356 C357 121.5(14) . . ? C355 C356 H356 119.2 . . ? N306 C318 C317 124.2(17) . . ? N306 C318 H318 117.9 . . ? C317 C318 H318 117.9 . . ? N317 C347 C346 120.9(17) . . ? N317 C347 H347 119.6 . . ? C346 C347 H347 119.6 . . ? N318 C350 C351 123.0(16) . . ? N318 C350 H350 118.5 . . ? C351 C350 H350 118.5 . . ? N306 C314 H314 118.9 . . ? C315 C314 N306 122.2(17) . . ? C315 C314 H314 118.9 . . ? N301 C305 H305 118.9 . . ? N301 C305 C304 122.3(17) . . ? C304 C305 H305 118.9 . . ? N323 C365 C364 127.4(13) . . ? N323 C365 H365 116.3 . . ? C364 C365 H365 116.3 . . ? C13A O1A H1AA 109.5 . . ? C4A C3A H3A 119.7 . . ? C2A C3A H3A 119.7 . . ? C2A C3A C4A 120.6(11) . . ? C303 C304 C305 117.9(18) . . ? C303 C304 H304 121.1 . . ? C305 C304 H304 121.1 . . ? C316 C315 H315 119.0 . . ? C314 C315 C316 121.9(18) . . ? C314 C315 H315 119.0 . . ? C352 C353 H353 120.0 . . ? C354 C353 C352 120.1(16) . . ? C354 C353 H353 120.0 . . ? C3A C4A C7A 117.8(12) . . ? C3A C4A C5A 120.5(10) . . ? C5A C4A C7A 121.5(13) . . ? C12A C7A C4A 119.9(15) . . ? C12A C7A C8A 118.4(13) . . ? C8A C7A C4A 121.7(14) . . ? O3A C12A C7A 115.2(14) . . ? O3A C12A C11A 125.1(17) . . ? C7A C12A C11A 119.6(17) . . ? C6A C1A H1A 120.1 . . ? C2A C1A H1A 120.1 . . ? C2A C1A C6A 119.9(11) . . ? C1A C6A H6A 119.1 . . ? C1A C6A C5A 121.8(11) . . ? C5A C6A H6A 119.1 . . ? O2A C8A C7A 115.1(13) . . ? O2A C8A C9A 123.8(17) . . ? C9A C8A C7A 121.0(15) . . ? N318 C354 C353 123.9(17) . . ? N318 C354 H354 118.0 . . ? C353 C354 H354 118.0 . . ? C9A C10A H10A 120.1 . . ? C9A C10A C11A 119.8(17) . . ? C11A C10A H10A 120.1 . . ? N317 C348 H348 118.7 . . ? N317 C348 C349 122.7(18) . . ? C349 C348 H348 118.7 . . ? C4A C5A C13A 118.6(12) . . ? C6A C5A C4A 117.6(10) . . ? C6A C5A C13A 123.8(13) . . ? C8A C9A H9A 119.8 . . ? C10A C9A C8A 120.4(17) . . ? C10A C9A H9A 119.8 . . ? C3A C2A C1A 119.6(12) . . ? C3A C2A H2A 120.2 . . ? C1A C2A H2A 120.2 . . ? C345 C349 H349 120.9 . . ? C348 C349 C345 118.2(18) . . ? C348 C349 H349 120.9 . . ? C12A C11A H11A 119.6 . . ? C10A C11A C12A 120.7(17) . . ? C10A C11A H11A 119.6 . . ? 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 . . ? O1A C13A C5A 113.9(15) . . ? O1A C13A H13A 108.8 . . ? O1A C13A H13B 108.8 . . ? C5A C13A H13A 108.8 . . ? C5A C13A H13B 108.8 . . ? H13A C13A H13B 107.7 . . ? N305 Zn46 I412 106.9(4) 4_665 . ? N305 Zn46 I411 103.6(5) 4_665 . ? N324 Zn46 N305 101.6(5) . 4_665 ? N324 Zn46 I412 111.1(5) . . ? N324 Zn46 I411 105.9(5) . . ? I411 Zn46 I412 125.1(3) . . ? N313 Zn44 N312 101.6(5) . . ? N313 Zn44 I408 105.3(4) . . ? N313 Zn44 I407 115.8(6) . . ? N312 Zn44 I408 106.6(5) . . ? N312 Zn44 I407 102.7(5) . . ? I407 Zn44 I408 122.4(5) . . ? N323 Zn31 I302 108.1(5) 1_455 . ? N323 Zn31 I301 106.4(5) 1_455 . ? N301 Zn31 N323 102.4(6) . 1_455 ? N301 Zn31 I302 106.6(5) . . ? N301 Zn31 I301 103.9(6) . . ? I301 Zn31 I302 126.8(3) . . ? N319 Zn45 I410 102.5(6) . . ? N319 Zn45 I409 115.1(6) . . ? N318 Zn45 N319 102.9(7) . . ? N318 Zn45 I410 99.6(7) . . ? N318 Zn45 I409 112.5(7) . . ? I409 Zn45 I410 121.6(5) . . ? N307 Zn42 I403 110.7(4) . . ? N307 Zn42 I404 107.5(4) . . ? N306 Zn42 N307 102.1(5) . . ? N306 Zn42 I403 108.4(4) . . ? N306 Zn42 I404 105.9(4) . . ? I403 Zn42 I404 120.6(2) . . ? N307 Zn52 I504 123.8(19) . . ? N307 Zn52 I503 99.6(15) . . ? I504 Zn52 I503 122.3(16) . . ? N319 Zn55 I509 130(3) . . ? N319 Zn55 I510 86.2(18) . . ? N318 Zn55 N319 88.8(16) . . ? N318 Zn55 I509 133(4) . . ? N318 Zn55 I510 82.2(17) . . ? I509 Zn55 I510 119(2) . . ? N324 Zn56 I512 92(2) . . ? N324 Zn56 I511 142(5) . . ? I512 Zn56 I511 118(5) . . ? N311 Zn43 N317 104.6(7) . 4_575 ? N311 Zn43 I406 111.5(7) . . ? N311 Zn43 I405 103.3(7) . . ? N317 Zn43 I406 103.9(7) 4_575 . ? N317 Zn43 I405 105.7(8) 4_575 . ? I405 Zn43 I406 125.9(6) . . ? N311 Zn53 I506 96.7(14) . . ? N311 Zn53 I505 108(2) . . ? N317 Zn53 N311 100(2) 4_575 . ? N317 Zn53 I506 116(3) 4_575 . ? N317 Zn53 I505 112.2(18) 4_575 . ? I506 Zn53 I505 120(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 . . ? C345 C449 H449 120.2 . . ? C448 C449 C345 120(3) . . ? C448 C449 H449 120.2 . . ? N317 C448 C449 121(3) . . ? N317 C448 H448 119.3 . . ? C449 C448 H448 119.3 . . ? C5B C4B C3B 120.0 . . ? C5B C4B C7B 118.5(15) . . ? C3B C4B C7B 119.9(15) . . ? C4B C5B C13B 119.5(8) . . ? C6B C5B C4B 120.0 . . ? C6B C5B C13B 120.3(8) . . ? C5B C6B H6B 120.0 . . ? C5B C6B C1B 120.0 . . ? C1B C6B H6B 120.0 . . ? C6B C1B H1B 120.0 . . ? C2B C1B C6B 120.00(6) . . ? C2B C1B H1B 120.0 . . ? C1B C2B H2B 120.0 . . ? C3B C2B C1B 120.0 . . ? C3B C2B H2B 120.0 . . ? C4B C3B H3B 120.0 . . ? C2B C3B C4B 120.0 . . ? C2B C3B H3B 120.0 . . ? C12B C7B C4B 117.5(15) . . ? C12B C7B C8B 120.0 . . ? C8B C7B C4B 121.0(16) . . ? C11B C12B C7B 120.0 . . ? O3B C12B C7B 112(3) . . ? O3B C12B C11B 128(3) . . ? C12B C11B H11B 120.0 . . ? C10B C11B C12B 120.00(6) . . ? C10B C11B H11B 120.0 . . ? C11B C10B H10B 120.0 . . ? C11B C10B C9B 120.00(5) . . ? C9B C10B H10B 120.0 . . ? C10B C9B H9B 120.0 . . ? C8B C9B C10B 120.0 . . ? C8B C9B H9B 120.0 . . ? C9B C8B C7B 120.00(5) . . ? O2B C8B C7B 119(3) . . ? O2B C8B C9B 121(3) . . ? C12B O3B C15B 118(4) . . ? O3B C15B H15D 109.5 . . ? O3B C15B H15E 109.5 . . ? O3B C15B H15F 109.5 . . ? H15D C15B H15E 109.5 . . ? H15D C15B H15F 109.5 . . ? H15E C15B H15F 109.5 . . ? H4A C4 H4B 108.0 . . ? C5 C4 H4A 109.3 . . ? C5 C4 H4B 109.3 . . ? C11 C4 H4A 109.3 . . ? C11 C4 H4B 109.3 . . ? C11 C4 C5 112(2) . . ? C4 C5 H5A 109.5 . . ? C4 C5 H5B 109.5 . . ? C4 C5 C6 111(2) . . ? H5A C5 H5B 108.1 . . ? C6 C5 H5A 109.5 . . ? C6 C5 H5B 109.5 . . ? C5 C6 H6C 109.2 . . ? C5 C6 H6D 109.2 . . ? H6C C6 H6D 107.9 . . ? C7 C6 C5 112(2) . . ? C7 C6 H6C 109.2 . . ? C7 C6 H6D 109.2 . . ? C6 C7 H7A 109.0 . . ? C6 C7 H7B 109.0 . . ? H7A C7 H7B 107.8 . . ? C10 C7 C6 113(2) . . ? C10 C7 H7A 109.0 . . ? C10 C7 H7B 109.0 . . ? C7 C10 H10C 109.0 . . ? C7 C10 H10D 109.0 . . ? C7 C10 C11 113(2) . . ? H10C C10 H10D 107.8 . . ? C11 C10 H10C 109.0 . . ? C11 C10 H10D 109.0 . . ? C4 C11 H11C 109.1 . . ? C4 C11 H11D 109.1 . . ? C10 C11 C4 113(2) . . ? C10 C11 H11C 109.1 . . ? C10 C11 H11D 109.1 . . ? H11C C11 H11D 107.8 . . ? C8B O2B C14B 118(4) . . ? H12A C12 H12B 108.0 . . ? C13 C12 H12A 109.4 . . ? C13 C12 H12B 109.4 . . ? C17 C12 H12A 109.4 . . ? C17 C12 H12B 109.4 . . ? C17 C12 C13 111(2) . . ? C12 C13 H13E 109.5 . . ? C12 C13 H13F 109.5 . . ? C12 C13 C14 110.7(18) . . ? H13E C13 H13F 108.1 . . ? C14 C13 H13E 109.5 . . ? C14 C13 H13F 109.5 . . ? C13 C14 H14G 109.3 . . ? C13 C14 H14H 109.3 . . ? H14G C14 H14H 108.0 . . ? C15 C14 C13 111.6(18) . . ? C15 C14 H14G 109.3 . . ? C15 C14 H14H 109.3 . . ? C14 C15 H15G 109.4 . . ? C14 C15 H15H 109.4 . . ? C14 C15 C16 111.2(18) . . ? H15G C15 H15H 108.0 . . ? C16 C15 H15G 109.4 . . ? C16 C15 H15H 109.4 . . ? C15 C16 H16A 109.5 . . ? C15 C16 H16B 109.5 . . ? C15 C16 C17 110.8(18) . . ? H16A C16 H16B 108.1 . . ? C17 C16 H16A 109.5 . . ? C17 C16 H16B 109.5 . . ? C12 C17 C16 112.2(18) . . ? C12 C17 H17A 109.2 . . ? C12 C17 H17B 109.2 . . ? C16 C17 H17A 109.2 . . ? C16 C17 H17B 109.2 . . ? H17A C17 H17B 107.9 . . ? C13B O1B H1BA 109.5 . . ? C5B C13B H13C 109.2 . . ? C5B C13B H13D 109.2 . . ? O1B C13B C5B 112(2) . . ? O1B C13B H13C 109.2 . . ? O1B C13B H13D 109.2 . . ? H13C C13B H13D 107.9 . . ? H3C C3 H3D 108.3 . . ? C8 C3 H3C 109.9 . . ? C8 C3 H3D 109.9 . . ? C1C C3 H3C 109.9 . . ? C1C C3 H3D 109.9 . . ? C1C C3 C8 109(2) . . ? C3 C8 H8A 109.5 . . ? C3 C8 H8B 109.5 . . ? H8A C8 H8B 108.1 . . ? C9 C8 C3 110.6(19) . . ? C9 C8 H8A 109.5 . . ? C9 C8 H8B 109.5 . . ? C8 C9 H9C 109.5 . . ? C8 C9 H9D 109.5 . . ? C8 C9 C18 111(2) . . ? H9C C9 H9D 108.1 . . ? C18 C9 H9C 109.5 . . ? C18 C9 H9D 109.5 . . ? C9 C18 H18A 109.6 . . ? C9 C18 H18B 109.6 . . ? H18A C18 H18B 108.2 . . ? C19 C18 C9 110.1(19) . . ? C19 C18 H18A 109.6 . . ? C19 C18 H18B 109.6 . . ? C18 C19 H19A 109.6 . . ? C18 C19 H19B 109.6 . . ? H19A C19 H19B 108.1 . . ? C1C C19 C18 110.3(19) . . ? C1C C19 H19A 109.6 . . ? C1C C19 H19B 109.6 . . ? C3 C1C C19 111.0(19) . . ? C3 C1C H1CA 109.4 . . ? C3 C1C H1CB 109.4 . . ? C19 C1C H1CA 109.4 . . ? C19 C1C H1CB 109.4 . . ? H1CA C1C H1CB 108.0 . . ? O2B C14B H14D 109.5 . . ? O2B C14B H14E 109.5 . . ? O2B C14B H14F 109.5 . . ? H14D C14B H14E 109.5 . . ? H14D C14B H14F 109.5 . . ? H14E C14B H14F 109.5 . . ? 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 I307 Zn34 2.530(8) . ? I312 Zn36 2.507(9) . ? I309 Zn35 2.528(6) . ? I308 Zn34 2.526(8) . ? I306 Zn33 2.542(13) . ? I401 Zn41 2.517(10) . ? I311 Zn36 2.540(11) . ? I310 Zn35 2.527(5) . ? I303 Zn32 2.496(11) . ? I304 Zn32 2.508(11) . ? I402 Zn41 2.519(9) . ? I305 Zn33 2.544(13) . ? Zn34 N313 2.104(12) . ? Zn34 N312 2.068(11) . ? Zn36 N305 1.996(14) 4_665 ? Zn36 N324 2.097(13) . ? Zn33 N311 2.044(14) . ? Zn33 N317 2.093(17) 4_575 ? Zn41 N323 2.149(16) 1_455 ? Zn41 N301 2.135(17) . ? Zn32 N307 2.068(13) . ? Zn32 N306 2.072(16) . ? Zn35 N319 2.095(12) . ? Zn35 N318 2.068(15) . ? N310 C326 1.326(13) . ? N310 C325 1.351(13) . ? N313 C337 1.343(16) . ? N313 C341 1.350(18) . ? N313 Zn44 2.024(12) . ? N309 C325 1.324(13) . ? N309 C324 1.341(13) . ? N315 C342 1.340(15) . ? N315 C343 1.372(15) . ? N303 C306 1.344(16) . ? N303 C307 1.336(15) . ? N308 C326 1.298(13) . ? N308 C324 1.349(13) . ? N322 C361 1.305(16) . ? N322 C362 1.342(15) . ? N304 C307 1.320(17) . ? N304 C308 1.348(16) . ? N312 C336 1.333(16) . ? N312 C332 1.331(16) . ? N312 Zn44 2.064(12) . ? N314 C342 1.314(16) . ? N314 C344 1.319(16) . ? N307 C323 1.305(16) . ? N307 C319 1.299(17) . ? N307 Zn42 2.109(11) . ? N307 Zn52 2.12(4) . ? N319 C359 1.296(18) . ? N319 C355 1.326(18) . ? N319 Zn45 2.078(14) . ? N319 Zn55 2.36(7) . ? N302 C306 1.332(18) . ? N302 C308 1.327(17) . ? N316 C343 1.311(16) . ? N316 C344 1.332(17) . ? N305 C312 1.35(2) . ? N305 C311 1.305(17) . ? N305 Zn46 2.075(13) 4_566 ? N320 C362 1.328(16) . ? N320 C360 1.318(16) . ? N321 C361 1.346(15) . ? N321 C360 1.361(16) . ? C321 C324 1.500(14) . ? C321 C322 1.364(17) . ? C321 C320 1.382(16) . ? N311 C330 1.293(16) . ? N311 C329 1.334(18) . ? N311 Zn43 2.031(13) . ? N311 Zn53 2.28(4) . ? N317 C347 1.281(19) . ? N317 C348 1.37(2) . ? N317 Zn43 2.03(2) 4_676 ? N317 Zn53 1.92(5) 4_676 ? N317 C448 1.37(3) . ? N323 C366 1.305(17) . ? N323 C365 1.289(18) . ? N323 Zn31 2.044(13) 1_655 ? C309 C307 1.499(17) . ? C309 C310 1.35(2) . ? C309 C313 1.368(18) . ? C342 C339 1.488(16) . ? N301 C301 1.287(18) . ? N301 C305 1.28(3) . ? N301 Zn31 1.998(15) . ? N324 C368 1.315(17) . ? N324 C372 1.347(16) . ? N324 Zn46 2.055(13) . ? N324 Zn56 1.98(12) . ? C326 C334 1.505(13) . ? C325 C327 1.465(14) . ? N306 C318 1.31(2) . ? N306 C314 1.37(2) . ? N306 Zn42 2.049(14) . ? C327 C331 1.375(16) . ? C327 C328 1.383(15) . ? C343 C345 1.441(17) . ? C345 C346 1.35(2) . ? C345 C349 1.41(2) . ? C345 C449 1.41(3) . ? C306 C303 1.469(18) . ? C339 C338 1.357(18) . ? C339 C340 1.349(18) . ? C334 C333 1.383(16) . ? C334 C335 1.335(16) . ? C323 H323 0.9500 . ? C323 C322 1.383(17) . ? C303 C302 1.39(2) . ? C303 C304 1.34(2) . ? N318 C350 1.32(2) . ? N318 C354 1.29(2) . ? N318 Zn45 2.047(17) . ? N318 Zn55 2.25(7) . ? C361 C363 1.506(16) . ? C362 C370 1.488(19) . ? C338 H338 0.9500 . ? C338 C337 1.378(17) . ? C331 H331 0.9500 . ? C331 C330 1.375(17) . ? C333 H333 0.9500 . ? C333 C332 1.389(17) . ? C352 C344 1.50(2) . ? C352 C351 1.38(2) . ? C352 C353 1.41(2) . ? C370 C371 1.358(18) . ? C370 C369 1.407(18) . ? C302 H302 0.9500 . ? C302 C301 1.432(19) . ? C357 C360 1.488(16) . ? C357 C358 1.370(18) . ? C357 C356 1.373(19) . ? C316 C308 1.47(2) . ? C316 C317 1.35(2) . ? C316 C315 1.37(2) . ? C337 H337 0.9500 . ? C301 H301 0.9500 . ? C319 H319 0.9500 . ? C319 C320 1.365(16) . ? C322 H322 0.9500 . ? C363 C367 1.344(18) . ? C363 C364 1.388(18) . ? C310 H310 0.9500 . ? C310 C311 1.400(19) . ? C330 H330 0.9500 . ? C335 H335 0.9500 . ? C335 C336 1.401(17) . ? C320 H320 0.9500 . ? C346 H346 0.9500 . ? C346 C347 1.40(2) . ? C313 H313 0.9500 . ? C313 C312 1.39(2) . ? C336 H336 0.9500 . ? C367 H367 0.9500 . ? C367 C366 1.392(17) . ? C371 H371 0.9500 . ? C371 C372 1.347(18) . ? C328 H328 0.9500 . ? C328 C329 1.381(17) . ? C340 H340 0.9500 . ? C340 C341 1.391(19) . ? C368 H368 0.9500 . ? C368 C369 1.397(19) . ? C359 H359 0.9500 . ? C359 C358 1.433(19) . ? O3A C12A 1.39(3) . ? O3A C15A 1.44(2) . ? C332 H332 0.9500 . ? C369 H369 0.9500 . ? C355 H355 0.9500 . ? C355 C356 1.36(2) . ? O2A C8A 1.355(16) . ? O2A C14A 1.44(2) . ? C372 H372 0.9500 . ? C317 H317 0.9500 . ? C317 C318 1.38(2) . ? C312 H312 0.9500 . ? C341 H341 0.9500 . ? C329 H329 0.9500 . ? C351 H351 0.9500 . ? C351 C350 1.39(2) . ? C366 H366 0.9500 . ? C358 H358 0.9500 . ? C311 H311 0.9500 . ? C364 H364 0.9500 . ? C364 C365 1.390(19) . ? C356 H356 0.9500 . ? C318 H318 0.9500 . ? C347 H347 0.9500 . ? C350 H350 0.9500 . ? C314 H314 0.9500 . ? C314 C315 1.32(2) . ? C305 H305 0.9500 . ? C305 C304 1.49(2) . ? C365 H365 0.9500 . ? O1A H1AA 0.8400 . ? O1A C13A 1.405(16) . ? C3A H3A 0.9500 . ? C3A C4A 1.400(14) . ? C3A C2A 1.386(13) . ? C304 H304 0.9500 . ? C315 H315 0.9500 . ? C353 H353 0.9500 . ? C353 C354 1.35(2) . ? C4A C7A 1.496(14) . ? C4A C5A 1.411(13) . ? C7A C12A 1.393(16) . ? C7A C8A 1.405(16) . ? C12A C11A 1.401(16) . ? C1A H1A 0.9500 . ? C1A C6A 1.392(14) . ? C1A C2A 1.391(14) . ? C6A H6A 0.9500 . ? C6A C5A 1.399(14) . ? C8A C9A 1.379(16) . ? C354 H354 0.9500 . ? C10A H10A 0.9500 . ? C10A C9A 1.369(17) . ? C10A C11A 1.381(17) . ? C348 H348 0.9500 . ? C348 C349 1.38(2) . ? C5A C13A 1.513(17) . ? C9A H9A 0.9500 . ? C2A H2A 0.9500 . ? C349 H349 0.9500 . ? C11A H11A 0.9500 . ? C15A H15A 0.9800 . ? C15A H15B 0.9800 . ? C15A H15C 0.9800 . ? C13A H13A 0.9900 . ? C13A H13B 0.9900 . ? I412 Zn46 2.542(8) . ? Zn46 I411 2.533(6) . ? I408 Zn44 2.546(7) . ? Zn44 I407 2.455(10) . ? I302 Zn31 2.543(7) . ? Zn31 I301 2.511(8) . ? I410 Zn45 2.542(13) . ? I409 Zn45 2.537(12) . ? I403 Zn42 2.528(5) . ? Zn42 I404 2.533(5) . ? I504 Zn52 2.44(4) . ? I503 Zn52 2.54(4) . ? I509 Zn55 2.527(18) . ? I510 Zn55 2.542(19) . ? I512 Zn56 2.69(8) . ? Zn56 I511 2.69(8) . ? I406 Zn43 2.531(13) . ? Zn43 I405 2.522(16) . ? I506 Zn53 2.47(5) . ? I505 Zn53 2.70(7) . ? C14A H14A 0.9800 . ? C14A H14B 0.9800 . ? C14A H14C 0.9800 . ? C449 H449 0.9500 . ? C449 C448 1.38(3) . ? C448 H448 0.9500 . ? C4B C5B 1.3900 . ? C4B C3B 1.3900 . ? C4B C7B 1.49(2) . ? C5B C6B 1.3900 . ? C5B C13B 1.50(2) . ? C6B H6B 0.9500 . ? C6B C1B 1.3900 . ? C1B H1B 0.9500 . ? C1B C2B 1.3900 . ? C2B H2B 0.9500 . ? C2B C3B 1.3900 . ? C3B H3B 0.9500 . ? C7B C12B 1.3900 . ? C7B C8B 1.3900 . ? C12B C11B 1.3900 . ? C12B O3B 1.38(2) . ? C11B H11B 0.9500 . ? C11B C10B 1.3900 . ? C10B H10B 0.9500 . ? C10B C9B 1.3900 . ? C9B H9B 0.9500 . ? C9B C8B 1.3900 . ? C8B O2B 1.36(2) . ? O3B C15B 1.43(2) . ? C15B H15D 0.9800 . ? C15B H15E 0.9800 . ? C15B H15F 0.9800 . ? C4 H4A 0.9900 . ? C4 H4B 0.9900 . ? C4 C5 1.537(14) . ? C4 C11 1.534(13) . ? C5 H5A 0.9900 . ? C5 H5B 0.9900 . ? C5 C6 1.538(13) . ? C6 H6C 0.9900 . ? C6 H6D 0.9900 . ? C6 C7 1.533(13) . ? C7 H7A 0.9900 . ? C7 H7B 0.9900 . ? C7 C10 1.531(13) . ? C10 H10C 0.9900 . ? C10 H10D 0.9900 . ? C10 C11 1.533(13) . ? C11 H11C 0.9900 . ? C11 H11D 0.9900 . ? O2B C14B 1.44(2) . ? C12 H12A 0.9900 . ? C12 H12B 0.9900 . ? C12 C13 1.538(13) . ? C12 C17 1.532(13) . ? C13 H13E 0.9900 . ? C13 H13F 0.9900 . ? C13 C14 1.541(13) . ? C14 H14G 0.9900 . ? C14 H14H 0.9900 . ? C14 C15 1.534(13) . ? C15 H15G 0.9900 . ? C15 H15H 0.9900 . ? C15 C16 1.536(13) . ? C16 H16A 0.9900 . ? C16 H16B 0.9900 . ? C16 C17 1.537(13) . ? C17 H17A 0.9900 . ? C17 H17B 0.9900 . ? O1B H1BA 0.8400 . ? O1B C13B 1.41(2) . ? C13B H13C 0.9900 . ? C13B H13D 0.9900 . ? C3 H3C 0.9900 . ? C3 H3D 0.9900 . ? C3 C8 1.539(13) . ? C3 C1C 1.535(13) . ? C8 H8A 0.9900 . ? C8 H8B 0.9900 . ? C8 C9 1.536(13) . ? C9 H9C 0.9900 . ? C9 H9D 0.9900 . ? C9 C18 1.538(13) . ? C18 H18A 0.9900 . ? C18 H18B 0.9900 . ? C18 C19 1.538(13) . ? C19 H19A 0.9900 . ? C19 H19B 0.9900 . ? C19 C1C 1.535(13) . ? C1C H1CA 0.9900 . ? C1C H1CB 0.9900 . ? C14B H14D 0.9800 . ? C14B H14E 0.9800 . ? C14B H14F 0.9800 . ? 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 Zn34 N313 C337 C338 171.8(9) . . . . ? Zn34 N313 C341 C340 -172.0(12) . . . . ? Zn34 N312 C336 C335 -175.1(13) . . . . ? Zn34 N312 C332 C333 175.3(13) . . . . ? Zn36 N305 C312 C313 173.2(11) 4_566 . . . ? Zn36 N305 C311 C310 -174.5(12) 4_566 . . . ? Zn36 N324 C368 C369 173.7(16) . . . . ? Zn36 N324 C372 C371 -172.3(14) . . . . ? Zn33 N311 C330 C331 172.8(12) . . . . ? Zn33 N311 C329 C328 -175.5(15) . . . . ? Zn33 N317 C347 C346 179.6(13) 4_676 . . . ? Zn33 N317 C348 C349 178(2) 4_676 . . . ? Zn41 N323 C366 C367 169.5(13) 1_655 . . . ? Zn41 N323 C365 C364 -166(2) 1_655 . . . ? Zn41 N301 C301 C302 -172.1(10) . . . . ? Zn41 N301 C305 C304 174.2(15) . . . . ? Zn32 N307 C323 C322 179.9(12) . . . . ? Zn32 N307 C319 C320 177.0(13) . . . . ? Zn32 N306 C318 C317 -177.0(17) . . . . ? Zn32 N306 C314 C315 175.0(15) . . . . ? Zn35 N319 C359 C358 179.0(11) . . . . ? Zn35 N319 C355 C356 -178.1(15) . . . . ? Zn35 N318 C350 C351 -170.4(15) . . . . ? Zn35 N318 C354 C353 174(2) . . . . ? N310 C326 C334 C333 -178.3(13) . . . . ? N310 C326 C334 C335 -2.7(19) . . . . ? N310 C325 C327 C331 7(2) . . . . ? N310 C325 C327 C328 -175.0(14) . . . . ? N309 C325 C327 C331 -171.5(13) . . . . ? N309 C325 C327 C328 7(2) . . . . ? N315 C342 C339 C338 10.0(17) . . . . ? N315 C342 C339 C340 -168.8(12) . . . . ? N315 C343 C345 C346 20(2) . . . . ? N315 C343 C345 C349 -151.1(18) . . . . ? N315 C343 C345 C449 153(3) . . . . ? N303 C306 C303 C302 -0.9(17) . . . . ? N303 C306 C303 C304 177.7(14) . . . . ? N308 C326 C334 C333 0.1(19) . . . . ? N308 C326 C334 C335 175.6(14) . . . . ? N322 C361 C363 C367 -3(2) . . . . ? N322 C361 C363 C364 176.5(17) . . . . ? N322 C362 C370 C371 -2(2) . . . . ? N322 C362 C370 C369 178.6(15) . . . . ? N314 C342 C339 C338 -168.7(11) . . . . ? N314 C342 C339 C340 12.4(18) . . . . ? N307 C323 C322 C321 1(2) . . . . ? N307 C319 C320 C321 5(3) . . . . ? N319 C359 C358 C357 2(3) . . . . ? N319 C355 C356 C357 -3(3) . . . . ? N302 C306 C303 C302 175.4(11) . . . . ? N302 C306 C303 C304 -6.0(19) . . . . ? N316 C343 C345 C346 -161.9(14) . . . . ? N316 C343 C345 C349 27(2) . . . . ? N316 C343 C345 C449 -29(3) . . . . ? N320 C362 C370 C371 177.8(16) . . . . ? N320 C362 C370 C369 -1(2) . . . . ? N321 C361 C363 C367 178.1(15) . . . . ? N321 C361 C363 C364 -2(2) . . . . ? N317 C348 C349 C345 8(4) . . . . ? C309 C310 C311 N305 3(3) . . . . ? C309 C313 C312 N305 -1(2) . . . . ? C342 N315 C343 N316 -1.8(17) . . . . ? C342 N315 C343 C345 175.7(11) . . . . ? C342 N314 C344 N316 -1(2) . . . . ? C342 N314 C344 C352 178.1(12) . . . . ? C342 C339 C338 C337 -175.9(11) . . . . ? C342 C339 C340 C341 175.8(14) . . . . ? N301 C305 C304 C303 -4(3) . . . . ? N324 C368 C369 C370 -3(3) . . . . ? C326 N310 C325 N309 -4.2(19) . . . . ? C326 N310 C325 C327 177.9(11) . . . . ? C326 N308 C324 N309 -5.6(19) . . . . ? C326 N308 C324 C321 172.8(11) . . . . ? C326 C334 C333 C332 179.1(14) . . . . ? C326 C334 C335 C336 -178.7(14) . . . . ? C325 N310 C326 N308 2.3(19) . . . . ? C325 N310 C326 C334 -179.5(11) . . . . ? C325 N309 C324 N308 4.0(19) . . . . ? C325 N309 C324 C321 -174.3(11) . . . . ? C325 C327 C331 C330 177.6(13) . . . . ? C325 C327 C328 C329 -179.7(15) . . . . ? N306 C314 C315 C316 5(3) . . . . ? C327 C331 C330 N311 1(2) . . . . ? C327 C328 C329 N311 3(3) . . . . ? C324 N309 C325 N310 1.2(19) . . . . ? C324 N309 C325 C327 179.1(11) . . . . ? C324 N308 C326 N310 2.1(19) . . . . ? C324 N308 C326 C334 -176.0(11) . . . . ? C324 C321 C322 C323 -176.1(13) . . . . ? C324 C321 C320 C319 173.4(14) . . . . ? C343 N315 C342 N314 3.2(17) . . . . ? C343 N315 C342 C339 -175.5(10) . . . . ? C343 N316 C344 N314 2(2) . . . . ? C343 N316 C344 C352 -177.0(12) . . . . ? C343 C345 C346 C347 -175.7(16) . . . . ? C343 C345 C349 C348 174(2) . . . . ? C343 C345 C449 C448 179(4) . . . . ? C345 C346 C347 N317 -4(3) . . . . ? C345 C449 C448 N317 1(8) . . . . ? C306 N303 C307 N304 -0.4(16) . . . . ? C306 N303 C307 C309 -177.2(9) . . . . ? C306 N302 C308 N304 0.2(17) . . . . ? C306 N302 C308 C316 -177.8(11) . . . . ? C306 C303 C302 C301 176.5(11) . . . . ? C306 C303 C304 C305 -175.1(15) . . . . ? C339 C338 C337 N313 -0.1(19) . . . . ? C339 C340 C341 N313 0(3) . . . . ? C334 C333 C332 N312 -2(3) . . . . ? C334 C335 C336 N312 1(3) . . . . ? C307 N303 C306 N302 -0.6(16) . . . . ? C307 N303 C306 C303 175.3(10) . . . . ? C307 N304 C308 N302 -1.1(17) . . . . ? C307 N304 C308 C316 177.0(10) . . . . ? C307 C309 C310 C311 176.1(14) . . . . ? C307 C309 C313 C312 -177.6(12) . . . . ? C323 N307 C319 C320 -3(3) . . . . ? C303 C302 C301 N301 1(2) . . . . ? C361 N322 C362 N320 5(2) . . . . ? C361 N322 C362 C370 -175.2(13) . . . . ? C361 N321 C360 N320 5(2) . . . . ? C361 N321 C360 C357 -173.1(13) . . . . ? C361 C363 C367 C366 -179.8(15) . . . . ? C361 C363 C364 C365 -177.3(18) . . . . ? C362 N322 C361 N321 -1(2) . . . . ? C362 N322 C361 C363 -179.7(13) . . . . ? C362 N320 C360 N321 -2(2) . . . . ? C362 N320 C360 C357 175.6(13) . . . . ? C362 C370 C371 C372 177.1(16) . . . . ? C362 C370 C369 C368 -176.7(16) . . . . ? C338 C339 C340 C341 -3(2) . . . . ? C331 C327 C328 C329 -1(2) . . . . ? C333 C334 C335 C336 -3(2) . . . . ? C352 C351 C350 N318 -7(3) . . . . ? C352 C353 C354 N318 0(4) . . . . ? C370 C371 C372 N324 2(3) . . . . ? C302 C303 C304 C305 3(3) . . . . ? C316 C317 C318 N306 -2(3) . . . . ? C337 N313 C341 C340 3(2) . . . . ? C301 N301 C305 C304 4(3) . . . . ? C360 N320 C362 N322 -3(2) . . . . ? C360 N320 C362 C370 176.9(14) . . . . ? C360 N321 C361 N322 -3(2) . . . . ? C360 N321 C361 C363 175.5(13) . . . . ? C360 C357 C358 C359 -176.9(14) . . . . ? C360 C357 C356 C355 177.5(17) . . . . ? C344 N314 C342 N315 -1.9(18) . . . . ? C344 N314 C342 C339 176.7(11) . . . . ? C344 N316 C343 N315 -0.6(19) . . . . ? C344 N316 C343 C345 -178.0(12) . . . . ? C344 C352 C351 C350 -177.3(16) . . . . ? C344 C352 C353 C354 -180(2) . . . . ? C319 N307 C323 C322 0(2) . . . . ? C322 C321 C324 N309 -170.6(13) . . . . ? C322 C321 C324 N308 10.9(19) . . . . ? C322 C321 C320 C319 -4(2) . . . . ? C363 C367 C366 N323 -2(3) . . . . ? C363 C364 C365 N323 -4(4) . . . . ? C308 N304 C307 N303 1.2(17) . . . . ? C308 N304 C307 C309 178.0(10) . . . . ? C308 N302 C306 N303 0.7(17) . . . . ? C308 N302 C306 C303 -175.2(10) . . . . ? C308 C316 C317 C318 179.1(16) . . . . ? C308 C316 C315 C314 178.9(16) . . . . ? C310 C309 C307 N303 -1.2(17) . . . . ? C310 C309 C307 N304 -178.4(12) . . . . ? C310 C309 C313 C312 10(2) . . . . ? C330 N311 C329 C328 -3(3) . . . . ? C335 C334 C333 C332 3(2) . . . . ? C320 C321 C324 N309 12.4(19) . . . . ? C320 C321 C324 N308 -166.1(13) . . . . ? C320 C321 C322 C323 1(2) . . . . ? C346 C345 C349 C348 2(4) . . . . ? C346 C345 C449 C448 -40(5) . . . . ? C313 C309 C307 N303 -173.8(12) . . . . ? C313 C309 C307 N304 9.1(17) . . . . ? C313 C309 C310 C311 -11(2) . . . . ? C336 N312 C332 C333 0(3) . . . . ? C367 C363 C364 C365 3(3) . . . . ? C371 C370 C369 C368 4(3) . . . . ? C328 C327 C331 C330 -1(2) . . . . ? C340 C339 C338 C337 3.0(19) . . . . ? C368 N324 C372 C371 -1(3) . . . . ? C359 N319 C355 C356 4(3) . . . . ? O3A C12A C11A C10A -179(2) . . . . ? C332 N312 C336 C335 0(2) . . . . ? C369 C370 C371 C372 -4(3) . . . . ? C355 N319 C359 C358 -3(2) . . . . ? O2A C8A C9A C10A 180(2) . . . . ? C372 N324 C368 C369 2(3) . . . . ? C317 C316 C308 N304 23(2) . . . . ? C317 C316 C308 N302 -159.1(15) . . . . ? C317 C316 C315 C314 -4(3) . . . . ? C312 N305 C311 C310 6(2) . . . . ? C341 N313 C337 C338 -2.8(18) . . . . ? C329 N311 C330 C331 1(2) . . . . ? C351 C352 C344 N314 -16(2) . . . . ? C351 C352 C344 N316 163.6(15) . . . . ? C351 C352 C353 C354 3(3) . . . . ? C366 N323 C365 C364 3(4) . . . . ? C358 C357 C360 N320 -10(2) . . . . ? C358 C357 C360 N321 168.0(15) . . . . ? C358 C357 C356 C355 1(3) . . . . ? C311 N305 C312 C313 -7(2) . . . . ? C364 C363 C367 C366 0(3) . . . . ? C356 C357 C360 N320 174.2(16) . . . . ? C356 C357 C360 N321 -8(2) . . . . ? C356 C357 C358 C359 -1(2) . . . . ? C318 N306 C314 C315 -4(3) . . . . ? C347 N317 C348 C349 -16(4) . . . . ? C347 N317 C448 C449 40(6) . . . . ? C350 N318 C354 C353 -7(4) . . . . ? C314 N306 C318 C317 2(3) . . . . ? C305 N301 C301 C302 -2(2) . . . . ? C365 N323 C366 C367 1(3) . . . . ? C3A C4A C7A C12A 74(3) . . . . ? C3A C4A C7A C8A -106(2) . . . . ? C3A C4A C5A C6A -2(3) . . . . ? C3A C4A C5A C13A 177.0(19) . . . . ? C304 C303 C302 C301 -2(2) . . . . ? C315 C316 C308 N304 -160.5(14) . . . . ? C315 C316 C308 N302 18(2) . . . . ? C315 C316 C317 C318 2(3) . . . . ? C353 C352 C344 N314 166.9(18) . . . . ? C353 C352 C344 N316 -14(2) . . . . ? C353 C352 C351 C350 0(3) . . . . ? C4A C3A C2A C1A 1(3) . . . . ? C4A C7A C12A O3A 1(3) . . . . ? C4A C7A C12A C11A -178.5(19) . . . . ? C4A C7A C8A O2A 0(3) . . . . ? C4A C7A C8A C9A 176.6(19) . . . . ? C4A C5A C13A O1A 157.3(19) . . . . ? C7A C4A C5A C6A -177.1(18) . . . . ? C7A C4A C5A C13A 2(3) . . . . ? C7A C12A C11A C10A 1(4) . . . . ? C7A C8A C9A C10A 3(3) . . . . ? C12A C7A C8A O2A -179.9(19) . . . . ? C12A C7A C8A C9A -3(3) . . . . ? C1A C6A C5A C4A 1(3) . . . . ? C1A C6A C5A C13A -178(2) . . . . ? C6A C1A C2A C3A -2(3) . . . . ? C6A C5A C13A O1A -24(3) . . . . ? C8A C7A C12A O3A -179.0(19) . . . . ? C8A C7A C12A C11A 1(3) . . . . ? C354 N318 C350 C351 10(3) . . . . ? C348 N317 C347 C346 14(3) . . . . ? C5A C4A C7A C12A -111(2) . . . . ? C5A C4A C7A C8A 70(3) . . . . ? C9A C10A C11A C12A -1(4) . . . . ? C2A C3A C4A C7A 176.0(17) . . . . ? C2A C3A C4A C5A 1(3) . . . . ? C2A C1A C6A C5A 1(3) . . . . ? C349 C345 C346 C347 -4(3) . . . . ? C11A C10A C9A C8A -1(4) . . . . ? C15A O3A C12A C7A 172(2) . . . . ? C15A O3A C12A C11A -9(3) . . . . ? Zn46 N305 C312 C313 172.3(12) 4_566 . . . ? Zn46 N305 C311 C310 -173.6(12) 4_566 . . . ? Zn46 N324 C368 C369 175.8(15) . . . . ? Zn46 N324 C372 C371 -175.3(14) . . . . ? Zn44 N313 C337 C338 171.2(9) . . . . ? Zn44 N313 C341 C340 -171.5(12) . . . . ? Zn44 N312 C336 C335 -176.8(13) . . . . ? Zn44 N312 C332 C333 177.2(13) . . . . ? Zn31 N323 C366 C367 175.3(13) 1_655 . . . ? Zn31 N323 C365 C364 -172(2) 1_655 . . . ? Zn31 N301 C301 C302 -167.9(10) . . . . ? Zn31 N301 C305 C304 171.2(16) . . . . ? Zn45 N319 C359 C358 -178.6(12) . . . . ? Zn45 N319 C355 C356 178.5(15) . . . . ? Zn45 N318 C350 C351 -178.2(16) . . . . ? Zn45 N318 C354 C353 -177(2) . . . . ? Zn42 N307 C323 C322 -179.2(12) . . . . ? Zn42 N307 C319 C320 176.2(13) . . . . ? Zn42 N306 C318 C317 -177.5(16) . . . . ? Zn42 N306 C314 C315 175.6(15) . . . . ? Zn52 N307 C323 C322 169.6(17) . . . . ? Zn52 N307 C319 C320 -164(2) . . . . ? Zn55 N319 C359 C358 -169(2) . . . . ? Zn55 N319 C355 C356 153(3) . . . . ? Zn55 N318 C350 C351 163(2) . . . . ? Zn55 N318 C354 C353 -140(3) . . . . ? Zn56 N324 C368 C369 150(4) . . . . ? Zn56 N324 C372 C371 -135(4) . . . . ? Zn43 N311 C330 C331 177.4(13) . . . . ? Zn43 N311 C329 C328 -179.7(15) . . . . ? Zn43 N317 C347 C346 179.9(13) 4_676 . . . ? Zn43 N317 C448 C449 -174(4) 4_676 . . . ? Zn53 N311 C330 C331 171(2) . . . . ? Zn53 N311 C329 C328 -176(2) . . . . ? Zn53 N317 C347 C346 -177.5(19) 4_676 . . . ? C14A O2A C8A C7A -179(2) . . . . ? C14A O2A C8A C9A 4(3) . . . . ? C449 C345 C346 C347 43(3) . . . . ? C448 N317 C347 C346 -38(3) . . . . ? C4B C5B C6B C1B 0.0 . . . . ? C4B C5B C13B O1B -134(6) . . . . ? C4B C7B C12B C11B 166(4) . . . . ? C4B C7B C12B O3B -13(4) . . . . ? C4B C7B C8B C9B -166(4) . . . . ? C4B C7B C8B O2B 14(4) . . . . ? C5B C4B C3B C2B 0.0 . . . . ? C5B C4B C7B C12B -85(3) . . . . ? C5B C4B C7B C8B 81(3) . . . . ? C5B C6B C1B C2B 0.0 . . . . ? C6B C5B C13B O1B 51(7) . . . . ? C6B C1B C2B C3B 0.0 . . . . ? C1B C2B C3B C4B 0.0 . . . . ? C3B C4B C5B C6B 0.0 . . . . ? C3B C4B C5B C13B -175(2) . . . . ? C3B C4B C7B C12B 109(3) . . . . ? C3B C4B C7B C8B -85(3) . . . . ? C7B C4B C5B C6B -166(3) . . . . ? C7B C4B C5B C13B 20(3) . . . . ? C7B C4B C3B C2B 165(3) . . . . ? C7B C12B C11B C10B 0.0 . . . . ? C7B C12B O3B C15B 141(11) . . . . ? C7B C8B O2B C14B -169(7) . . . . ? C12B C7B C8B C9B 0.0 . . . . ? C12B C7B C8B O2B 179(3) . . . . ? C12B C11B C10B C9B 0.0 . . . . ? C11B C12B O3B C15B -37(11) . . . . ? C11B C10B C9B C8B 0.0 . . . . ? C10B C9B C8B C7B 0.0 . . . . ? C10B C9B C8B O2B -179(3) . . . . ? C9B C8B O2B C14B 10(8) . . . . ? C8B C7B C12B C11B 0.0 . . . . ? C8B C7B C12B O3B -179(3) . . . . ? O3B C12B C11B C10B 178(4) . . . . ? C4 C5 C6 C7 56(5) . . . . ? C5 C4 C11 C10 53(6) . . . . ? C5 C6 C7 C10 -53(5) . . . . ? C6 C7 C10 C11 49(6) . . . . ? C7 C10 C11 C4 -50(6) . . . . ? C11 C4 C5 C6 -56(5) . . . . ? C12 C13 C14 C15 56(4) . . . . ? C13 C12 C17 C16 55(4) . . . . ? C13 C14 C15 C16 -56(4) . . . . ? C14 C15 C16 C17 55(4) . . . . ? C15 C16 C17 C12 -55(4) . . . . ? C17 C12 C13 C14 -55(4) . . . . ? C13B C5B C6B C1B 175(2) . . . . ? C3 C8 C9 C18 58(4) . . . . ? C8 C3 C1C C19 59(4) . . . . ? C8 C9 C18 C19 -57(4) . . . . ? C9 C18 C19 C1C 57(4) . . . . ? C18 C19 C1C C3 -59(4) . . . . ? C1C C3 C8 C9 -59(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 0.0002 -0.0002 1.0003 -0.0105 -0.0416 0.0158 -0.0002 0.0002 -1.0003 0.0105 0.0416 -0.0158 -0.0000 1.9989 0.9988 -0.0019 0.0296 0.2081 0.9999 0.0002 -0.0001 0.0451 -0.0206 0.0056 -0.9999 -0.0002 0.0001 -0.0451 0.0206 -0.0056 0.9997 0.0004 -1.0005 0.0556 0.0210 -0.0102 -0.9997 -0.0004 1.0005 -0.0556 -0.0210 0.0102 0.9996 -0.9990 -2.0001 0.0618 0.0270 -0.1222 -1.9999 -0.0002 -1.0001 -0.0797 0.0829 -0.0271 0.9999 -1.9987 -0.9990 0.0470 -0.0502 -0.2025 -1.9999 0.9991 -0.0005 -0.0859 0.0768 0.0849