#------------------------------------------------------------------------------ #$Date: 2024-06-13 05:30:55 +0300 (Thu, 13 Jun 2024) $ #$Revision: 292346 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/18/1571870.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_1571870 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, 0.89(C15 H16 O3), 0.878(C6 H12)' _chemical_formula_sum 'C90.62 H72.78 I12 N24 O2.67 Zn6' _chemical_formula_weight 3455.65 _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 2024-01-22 _audit_creation_method ; Olex2 1.5-alpha (compiled 2023.11.24 svn.r209d9fb2 for OlexSys, GUI svn.r6869) ; _cell_angle_alpha 90 _cell_angle_beta 102.009(2) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 31.5672(6) _cell_length_b 15.0183(2) _cell_length_c 34.3644(5) _cell_measurement_reflns_used 18208 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 70.7630 _cell_measurement_theta_min 2.6130 _cell_volume 15935.1(5) _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 0.997 _diffrn_measured_fraction_theta_max 0.996 _diffrn_measurement_details ; List of Runs (angles in degrees, time in seconds): # Type Start End Width t~exp~ \w \q \k \f Frames -------------------------------------------------------------------------- 1 \w -127.00-101.00 0.50 5.00 -- -103.00 -93.00 34.00 52 2 \w -104.00 -50.00 0.50 5.00 -- -103.00 93.00 146.00 108 3 \w -122.00 -96.00 0.50 5.00 -- -103.00 77.00-180.00 52 4 \w -69.00 -43.00 0.50 5.00 -- -103.00 61.00-120.00 52 5 \w -68.00 -35.00 0.50 5.00 -- -103.00 61.00 120.00 66 6 \w -66.00 -31.00 0.50 5.00 -- -103.00 61.00 90.00 70 7 \w -62.00 -35.00 0.50 5.00 -- -103.00 77.00-180.00 54 8 \w -68.00 -43.00 0.50 5.00 -- -103.00 61.00 0.00 50 9 \w 88.00 144.00 0.50 5.00 -- 101.75 93.00 146.00 112 10 \w 30.00 100.00 0.50 5.00 -- 101.75 -93.00 34.00 140 11 \w 36.00 62.00 0.50 5.00 -- 101.75 -61.00 -60.00 52 12 \w 89.00 174.00 0.50 5.00 -- 101.75 45.00 90.00 170 13 \w 30.00 73.00 0.50 5.00 -- 101.75 -61.00 -90.00 86 14 \w 29.00 55.00 0.50 5.00 -- 101.75 -61.00-150.00 52 15 \w 32.00 75.00 0.50 5.00 -- 101.75 -61.00-120.00 86 16 \w 30.00 97.00 0.50 5.00 -- 101.75-125.00 30.00 134 17 \w 29.00 108.00 0.50 5.00 -- 101.75-125.00-120.00 158 18 \w -28.00 26.00 0.50 0.75 -- -46.24 93.00 146.00 108 19 \w -24.00 69.00 0.50 0.75 -- 46.24 -93.00 34.00 186 20 \w -20.00 25.00 0.50 0.75 -- -46.24 19.00 150.00 90 21 \w -32.00 25.00 0.50 0.75 -- -46.24 37.00 -90.00 114 22 \w -23.00 14.00 0.50 0.75 -- 46.24 -19.00 -60.00 74 ; _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 0.0498630000 _diffrn_orient_matrix_UB_12 0.0008783000 _diffrn_orient_matrix_UB_13 0.0076365000 _diffrn_orient_matrix_UB_21 -0.0004359000 _diffrn_orient_matrix_UB_22 -0.0946626000 _diffrn_orient_matrix_UB_23 -0.0172415000 _diffrn_orient_matrix_UB_31 -0.0021325000 _diffrn_orient_matrix_UB_32 0.0391350000 _diffrn_orient_matrix_UB_33 -0.0418318000 _diffrn_radiation_collimation 0.3 _diffrn_radiation_monochromator 'Varimax focusing mirrors' _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54184 _diffrn_radiation_xray_symbol K-L~3~ _diffrn_reflns_av_R_equivalents 0.0447 _diffrn_reflns_av_unetI/netI 0.0453 _diffrn_reflns_Laue_measured_fraction_full 0.997 _diffrn_reflns_Laue_measured_fraction_max 0.996 _diffrn_reflns_limit_h_max 38 _diffrn_reflns_limit_h_min -37 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_l_max 36 _diffrn_reflns_limit_l_min -41 _diffrn_reflns_number 102244 _diffrn_reflns_point_group_measured_fraction_full 0.997 _diffrn_reflns_point_group_measured_fraction_max 0.996 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 68.249 _diffrn_reflns_theta_min 2.135 _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 19.562 _exptl_absorpt_correction_T_max 0.400 _exptl_absorpt_correction_T_min 0.084 _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 1.440 _exptl_crystal_description block _exptl_crystal_F_000 6487 _exptl_crystal_size_max 0.21 _exptl_crystal_size_mid 0.13 _exptl_crystal_size_min 0.06 _refine_diff_density_max 1.401 _refine_diff_density_min -1.032 _refine_diff_density_rms 0.196 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.046 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 1751 _refine_ls_number_reflns 29077 _refine_ls_number_restraints 881 _refine_ls_restrained_S_all 1.038 _refine_ls_R_factor_all 0.0931 _refine_ls_R_factor_gt 0.0766 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.1370P)^2^+60.5984P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2403 _refine_ls_wR_factor_ref 0.2557 _reflns_Friedel_coverage 0.000 _reflns_number_gt 22071 _reflns_number_total 29077 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file lt5068.cif _cod_data_source_block 50_10_24a _cod_database_code 1571870 _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 0.387 _shelx_estimated_absorpt_t_min 0.105 _reflns_odcompleteness_completeness 99.62 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 68.13 _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 O1B-C13B 1.43 with sigma of 0.02 C7A-C4A 1.5 with sigma of 0.02 C13B-C5B = C7B-C4B 1.51 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 O2A-C8A 1.37 with sigma of 0.02 O1A-C13A 1.43 with sigma of 0.02 C819-C824 = C819-C820 = C824-C823 = C823-C822 = C822-C821 = C821-C820 1.54 with sigma of 0.02 C811-C812 = C811-C810 = C812-C807 = C807-C808 = C808-C809 = C809-C810 1.54 with sigma of 0.02 C816-C815 = C816-C817 = C815-C814 = C814-C813 = C813-C818 = C818-C817 1.54 with sigma of 0.02 C804-C805 = C804-C803 = C805-C806 = C806-C801 = C801-C802 = C802-C803 1.54 with sigma of 0.02 C6B-C13B = C13B-C4B 2.5 with sigma of 0.04 C5B-O1B 2.4 with sigma of 0.02 C8B-C14B = C12B-C15B 2.4 with sigma of 0.04 C7B-O2B 2.35 with sigma of 0.04 C4A-C13A 2.5 with sigma of 0.04 C6A-C13A 2.5 with sigma of 0.04 C5A-O1A 2.4 with sigma of 0.02 C12A-C15A 2.4 with sigma of 0.04 C819-C823 = C819-C821 = C824-C822 = C823-C821 = C822-C820 2.54 with sigma of 0.04 C811-C807 = C811-C809 = C812-C808 = C807-C809 = C808-C810 2.54 with sigma of 0.04 C816-C814 = C816-C818 = C815-C813 = C814-C818 = C813-C817 2.54 with sigma of 0.04 C804-C806 = C804-C802 = C805-C801 = C806-C802 = C801-C803 2.54 with sigma of 0.04 O2A-C14A \\sim O3A-C15A with sigma of 0.02 C3B-C7B \\sim C7B-C5B with sigma of 0.02 C8B-C4B \\sim C4B-C12B with sigma of 0.02 C8A-C7A \\sim C9A-C8A \\sim C9A-C10A \\sim C10A-C11A \\sim C11A-C12A \\sim C12A-C7A with sigma of 0.02 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 I401-Zn41 \\sim I301-Zn31 with sigma of 0.02 I402-Zn41 \\sim I302-Zn31 with sigma of 0.02 Zn41-N301 \\sim Zn31-N301 with sigma of 0.02 I401-I402 \\sim I301-I302 with sigma of 0.04 I401-N301 \\sim I301-N301 with sigma of 0.04 I402-N301 \\sim I302-N301 with sigma of 0.04 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 I412-Zn46 \\sim I312-Zn36 with sigma of 0.02 I411-Zn46 \\sim I311-Zn36 with sigma of 0.02 Zn46-N324 \\sim Zn36-N324 with sigma of 0.02 I412-I411 \\sim I312-I311 with sigma of 0.04 I412-N324 \\sim I312-N324 with sigma of 0.04 I411-N324 \\sim I311-N324 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 I310-Zn35 \\sim I410-Zn45 with sigma of 0.02 I309-Zn35 \\sim I409-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 I310-I309 \\sim I410-I409 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 I309-N319 \\sim I409-N319 with sigma of 0.04 I309-N318 \\sim I409-N318 with sigma of 0.04 I502-Zn51 \\sim I302-Zn31 with sigma of 0.02 I501-Zn51 \\sim I401-Zn41 with sigma of 0.02 I603-Zn62 \\sim I503-Zn52 with sigma of 0.02 I604-Zn62 \\sim I504-Zn52 with sigma of 0.02 C819-C824 \\sim C824-C823 \\sim C823-C822 \\sim C822-C821 \\sim C821-C820 \\sim C820-C819 with sigma of 0.02 C819-C821 \\sim C823-C821 \\sim C824-C820 \\sim C824-C822 \\sim C822-C820 \\sim C819-C823 with sigma of 0.04 C811-C812 \\sim C812-C807 \\sim C807-C808 \\sim C808-C809 \\sim C809-C810 \\sim C810-C811 with sigma of 0.02 C811-C809 \\sim C807-C809 \\sim C812-C810 \\sim C812-C808 \\sim C808-C810 \\sim C811-C807 with sigma of 0.04 C816-C815 \\sim C815-C814 \\sim C814-C813 \\sim C813-C818 \\sim C818-C817 \\sim C817-C816 with sigma of 0.02 C816-C818 \\sim C814-C818 \\sim C815-C817 \\sim C815-C813 \\sim C813-C817 \\sim C816-C814 with sigma of 0.04 C804-C805 \\sim C805-C806 \\sim C806-C801 \\sim C801-C802 \\sim C802-C803 \\sim C803-C804 with sigma of 0.02 C804-C802 \\sim C806-C802 \\sim C805-C803 \\sim C805-C801 \\sim C801-C803 \\sim C804-C806 with sigma of 0.04 N305-C312 \\sim N305-C412 with sigma of 0.02 C309-C313 \\sim C309-C413 with sigma of 0.02 C313-C312 \\sim C413-C412 with sigma of 0.02 N305-C313 \\sim N305-C413 with sigma of 0.04 C309-C312 \\sim C309-C412 with sigma of 0.04 3. Restrained planarity C3B, C4B, C5B, C13B with sigma of 0.1 O2B, C8B, C7B, C12B, O3B with sigma of 0.1 4. Uiso/Uaniso restraints and constraints C8B \\sim C4B \\sim C3B \\sim C5B \\sim C7B \\sim C2B \\sim C6B \\sim C13B \\sim C12B \\sim C1B \\sim O1B \\sim O3B \\sim C11B \\sim O2B \\sim C9B \\sim C15B \\sim C10B \\sim C14B: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A C4A \\sim O2A \\sim C8A \\sim C14A \\sim C9A \\sim C7A \\sim C10A \\sim C12A \\sim C11A \\sim O3A \\sim C5A \\sim C3A \\sim C15A \\sim C6A \\sim C13A \\sim C2A \\sim C1A \\sim O1A: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A C819 \\sim C824 \\sim C823 \\sim C822 \\sim C821 \\sim C820: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A C811 \\sim C812 \\sim C807 \\sim C808 \\sim C809 \\sim C810: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A C816 \\sim C815 \\sim C814 \\sim C813 \\sim C818 \\sim C817: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A C804 \\sim C805 \\sim C806 \\sim C801 \\sim C802 \\sim C803: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A C313 \\sim C312 \\sim C413 \\sim C412: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A 5. Rigid body (RIGU) restrains C8B, C4B, C3B, C5B, C7B, C2B, C6B, C13B, C12B, C1B, O1B, O3B, C11B, O2B, C9B, C15B, C10B, C14B with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C819, C824, C823, C822, C821, C820 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C811, C812, C807, C808, C809, C810 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C816, C815, C814, C813, C818, C817 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C804, C805, C806, C801, C802, C803 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 6. Others Sof(I406)=Sof(Zn43)=Sof(I405)=1-FVAR(1) Sof(I306)=Sof(I305)=Sof(Zn33)=FVAR(1) Sof(I408)=Sof(Zn44)=Sof(I407)=1-FVAR(2) Sof(I307)=Sof(I308)=Sof(Zn34)=FVAR(2) Sof(I410)=Sof(I409)=Sof(Zn45)=1-FVAR(3) Sof(I310)=Sof(I309)=Sof(Zn35)=FVAR(3) Sof(C413)=Sof(H413)=Sof(C412)=Sof(H412)=1-FVAR(4) Sof(C313)=Sof(H313)=Sof(C312)=Sof(H312)=FVAR(4) Fixed Sof: I401(0.40948) I402(0.40948) I412(0.33068) I303(0.40569) I304(0.40569) I411(0.33068) Zn41(0.40948) Zn46(0.33068) Zn32(0.40569) O2A(0.7115) O3A(0.7115) O1A(0.7115) H1A(0.7115) C7A(0.7115) C8A(0.7115) C12A(0.7115) C2A(0.7115) H2A(0.7115) C1A(0.7115) H1AA(0.7115) C6A(0.7115) H6A(0.7115) C5A(0.7115) C4A(0.7115) C3A(0.7115) H3A(0.7115) C11A(0.7115) H11A(0.7115) C10A(0.7115) H10A(0.7115) C9A(0.7115) H9A(0.7115) C14A(0.7115) H14A(0.7115) H14B(0.7115) H14C(0.7115) C13A(0.7115) H13A(0.7115) H13B(0.7115) C15A(0.7115) H15A(0.7115) H15B(0.7115) H15C(0.7115) I302(0.56971) Zn31(0.56971) I301(0.56971) I312(0.38114) Zn36(0.38114) I311(0.38114) I404(0.36107) Zn42(0.36107) I403(0.36107) I512(0.28817) I511(0.28817) Zn56(0.28817) I503(0.2211) I504(0.2211) Zn52(0.2211) I501(0.02081) I502(0.02081) Zn51(0.02081) I604(0.01214) I603(0.01214) Zn62(0.01214) C4B(0.17872) C3B(0.17872) H3B(0.17872) C2B(0.17872) H2B(0.17872) C1B(0.17872) H1B(0.17872) C6B(0.17872) H6B(0.17872) C5B(0.17872) O3B(0.17872) O2B(0.17872) C7B(0.17872) C12B(0.17872) C11B(0.17872) H11B(0.17872) C10B(0.17872) H10B(0.17872) C9B(0.17872) H9B(0.17872) C8B(0.17872) C14B(0.17872) H14D(0.17872) H14E(0.17872) H14F(0.17872) C819(0.18654) H81A(0.18654) H81B(0.18654) C824(0.18654) H82A(0.18654) H82B(0.18654) C823(0.18654) H82C(0.18654) H82D(0.18654) C822(0.18654) H82E(0.18654) H82F(0.18654) C821(0.18654) H82G(0.18654) H82H(0.18654) C820(0.18654) H82I(0.18654) H82J(0.18654) C811(0.23731) H81C(0.23731) H81D(0.23731) C812(0.23731) H81E(0.23731) H81F(0.23731) C807(0.23731) H80A(0.23731) H80B(0.23731) C808(0.23731) H80C(0.23731) H80D(0.23731) C809(0.23731) H80E(0.23731) H80F(0.23731) C810(0.23731) H81G(0.23731) H81H(0.23731) C816(0.20395) H81I(0.20395) H81J(0.20395) C815(0.20395) H81K(0.20395) H81L(0.20395) C814(0.20395) H81M(0.20395) H81N(0.20395) C813(0.20395) H81O(0.20395) H81P(0.20395) C818(0.20395) H81Q(0.20395) H81R(0.20395) C817(0.20395) H81S(0.20395) H81T(0.20395) O1B(0.17872) H1BA(0.17872) C13B(0.17872) H13C(0.17872) H13D(0.17872) C15B(0.17872) H15D(0.17872) H15E(0.17872) H15F(0.17872) C804(0.24972) H80G(0.24972) H80H(0.24972) C805(0.24972) H80I(0.24972) H80J(0.24972) C806(0.24972) H80K(0.24972) H80L(0.24972) C801(0.24972) H80M(0.24972) H80N(0.24972) C802(0.24972) H80O(0.24972) H80P(0.24972) C803(0.24972) H80Q(0.24972) H80R(0.24972) Fixed Uiso: I501(0.08) I502(0.08) Zn51(0.08) I604(0.08) I603(0.08) Zn62(0.08) C811(0.08) C812(0.08) C807(0.08) C808(0.08) C809(0.08) C810(0.08) 7.a Secondary CH2 refined with riding coordinates: C13A(H13A,H13B), C819(H81A,H81B), C824(H82A,H82B), C823(H82C,H82D), C822(H82E, H82F), C821(H82G,H82H), C820(H82I,H82J), C811(H81C,H81D), C812(H81E,H81F), C807(H80A,H80B), C808(H80C,H80D), C809(H80E,H80F), C810(H81G,H81H), C816(H81I, H81J), C815(H81K,H81L), C814(H81M,H81N), C813(H81O,H81P), C818(H81Q,H81R), C817(H81S,H81T), C13B(H13C,H13D), C804(H80G,H80H), C805(H80I,H80J), C806(H80K, H80L), C801(H80M,H80N), C802(H80O,H80P), C803(H80Q,H80R) 7.b Aromatic/amide H refined with riding coordinates: C302(H302), C348(H348), C355(H355), C356(H356), C338(H338), C301(H301), C372(H372), C349(H349), C367(H367), C364(H364), C366(H366), C359(H359), C335(H335), C365(H365), C369(H369), C358(H358), C304(H304), C310(H310), C371(H371), C331(H331), C337(H337), C336(H336), C328(H328), C346(H346), C319(H319), C330(H330), C347(H347), C323(H323), C322(H322), C353(H353), C329(H329), C368(H368), C320(H320), C354(H354), C311(H311), C333(H333), C315(H315), C305(H305), C350(H350), C332(H332), C340(H340), C341(H341), C351(H351), C318(H318), C317(H317), C2A(H2A), C1A(H1AA), C6A(H6A), C3A(H3A), C314(H314), C11A(H11A), C10A(H10A), C9A(H9A), C313(H313), C312(H312), C3B(H3B), C2B(H2B), C1B(H1B), C6B(H6B), C11B(H11B), C10B(H10B), C9B(H9B), C413(H413), C412(H412) 7.c Fitted hexagon refined as free rotating group: C2A(C1A,C6A,C5A,C4A,C3A), C4B(C3B,C2B,C1B,C6B,C5B), C7B(C12B,C11B,C10B,C9B,C8B) 7.d Tetrahedral OH refined with riding coordinates: O1A(H1A), O1B(H1BA) 7.e Idealised Me refined with everything fixed: C14A(H14A,H14B,H14C), C15A(H15A,H15B,H15C), C14B(H14D,H14E,H14F), C15B(H15D, H15E,H15F) ; _shelx_res_file ; TITL 2022ncs7001a_rc2_a.res in P2/n 2022ncs7001a_rc2.res created by SHELXL-2016/6 at 14:33:15 on 22-Jan-2024 REM Old TITL 2022ncs7001a_rc2_a.res in P2/n REM SHELXT solution in P2/n REM R1 0.444, Rweak 0.056, Alpha 0.074, Orientation as input REM Formula found by SHELXT: C90 N22 O2 Zn18 CELL 1.54184 31.5672 15.0183 34.3644 90 102.009 90 ZERR 4 0.0006 0.0002 0.0005 0 0.002 0 LATT 1 SYMM 0.5-X,+Y,0.5-Z SFAC C H I N O Zn UNIT 362.47 291.1 48 96 10.68 24 DFIX 1.43 O1B C13B O2B C14B O3B C15B SIMU C8B C4B C3B C5B C7B C2B C6B C13B C12B C1B O1B O3B C11B O2B C9B C15B = C10B C14B SADI O2A C14A O3A C15A SIMU C4A O2A C8A C14A C9A C7A C10A C12A C11A O3A C5A C3A C15A C6A C13A C2A = C1A O1A RIGU C8B C4B C3B C5B C7B C2B C6B C13B C12B C1B O1B O3B C11B O2B C9B C15B = C10B C14B SADI C3B C7B C7B C5B SADI C8B C4B C4B C12B SADI C8A C7A C9A C8A C9A C10A C10A C11A C11A C12A C12A C7A DFIX 1.43 O1B C13B DFIX 1.5 C7A C4A DFIX 1.51 C13B C5B C7B C4B FLAT C3B C4B C5B C13B FLAT O2B C8B C7B C12B O3B DFIX 1.51 C5A C13A DFIX 1.37 O2B C8B O3B C12B DANG 2.5 C6B C13B C13B C4B DFIX 1.37 O2A C8A DANG 2.4 0.02 C5B O1B DANG 2.4 C8B C14B C12B C15B DANG 2.35 C7B O2B DANG 2.5 C4A C13A DANG 2.5 C6A C13A DANG 2.4 0.02 C5A O1A DANG 2.4 C12A C15A DFIX 1.43 O1A C13A 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 I401 Zn41 I301 Zn31 SADI I402 Zn41 I302 Zn31 SADI Zn41 N301 Zn31 N301 SADI 0.04 I401 I402 I301 I302 SADI 0.04 I401 N301 I301 N301 SADI 0.04 I402 N301 I302 N301 SADI 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 I412 Zn46 I312 Zn36 SADI I411 Zn46 I311 Zn36 SADI Zn46 N324 Zn36 N324 SADI 0.04 I412 I411 I312 I311 SADI 0.04 I412 N324 I312 N324 SADI 0.04 I411 N324 I311 N324 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 I310 Zn35 I410 Zn45 SADI I309 Zn35 I409 Zn45 SADI Zn35 N319 Zn45 N319 SADI Zn35 N318 Zn45 N318 SADI 0.04 I310 I309 I410 I409 SADI 0.04 I310 N319 I410 N319 SADI 0.04 I310 N318 I410 N318 SADI 0.04 I309 N319 I409 N319 SADI 0.04 I309 N318 I409 N318 SADI I502 Zn51 I302 Zn31 SADI I501 Zn51 I401 Zn41 SADI I603 Zn62 I503 Zn52 SADI I604 Zn62 I504 Zn52 DFIX 1.54 C819 C824 C819 C820 C824 C823 C823 C822 C822 C821 C821 C820 DANG 2.54 C819 C823 C819 C821 C824 C822 C823 C821 C822 C820 SADI C819 C824 C824 C823 C823 C822 C822 C821 C821 C820 C820 C819 SADI 0.04 C819 C821 C823 C821 C824 C820 C824 C822 C822 C820 C819 C823 SIMU C819 C824 C823 C822 C821 C820 RIGU C819 C824 C823 C822 C821 C820 DFIX 1.54 C811 C812 C811 C810 C812 C807 C807 C808 C808 C809 C809 C810 DANG 2.54 C811 C807 C811 C809 C812 C808 C807 C809 C808 C810 SADI C811 C812 C812 C807 C807 C808 C808 C809 C809 C810 C810 C811 SADI 0.04 C811 C809 C807 C809 C812 C810 C812 C808 C808 C810 C811 C807 SIMU C811 C812 C807 C808 C809 C810 RIGU C811 C812 C807 C808 C809 C810 DFIX 1.54 C816 C815 C816 C817 C815 C814 C814 C813 C813 C818 C818 C817 DANG 2.54 C816 C814 C816 C818 C815 C813 C814 C818 C813 C817 SADI C816 C815 C815 C814 C814 C813 C813 C818 C818 C817 C817 C816 SADI 0.04 C816 C818 C814 C818 C815 C817 C815 C813 C813 C817 C816 C814 SIMU C816 C815 C814 C813 C818 C817 RIGU C816 C815 C814 C813 C818 C817 DFIX 1.54 C804 C805 C804 C803 C805 C806 C806 C801 C801 C802 C802 C803 DANG 2.54 C804 C806 C804 C802 C805 C801 C806 C802 C801 C803 SADI C804 C805 C805 C806 C806 C801 C801 C802 C802 C803 C803 C804 SADI 0.04 C804 C802 C806 C802 C805 C803 C805 C801 C801 C803 C804 C806 SIMU C804 C805 C806 C801 C802 C803 RIGU C804 C805 C806 C801 C802 C803 SADI N305 C312 N305 C412 SADI C309 C313 C309 C413 SADI C313 C312 C413 C412 SADI 0.04 N305 C313 N305 C413 SADI 0.04 C309 C312 C309 C412 SIMU C313 C312 C413 C412 L.S. 4 0 0 PLAN 70 SIZE 0.06 0.13 0.21 TEMP -173(2) CONF FREE Zn62 C319 FREE Zn62 H319 BIND I502 Zn51 BIND I603 Zn62 BOND $H list 4 MORE -1 fmap 2 53 acta OMIT -6 2 2 OMIT -3 1 5 OMIT 2 0 2 OMIT 2 3 1 OMIT 3 1 3 OMIT 14 4 20 REM REM REM WGHT 0.137000 60.598400 FVAR 0.06466 0.58453 0.67771 0.64149 0.32277 PART 2 I401 3 1.120346 -0.394829 0.266416 10.40948 0.11242 0.06761 = 0.13359 -0.03619 -0.02855 0.00586 PART 1 I306 3 0.913919 0.994339 0.650426 21.00000 0.09558 0.04121 = 0.08378 -0.00505 -0.02925 -0.00987 PART 2 I402 3 1.061889 -0.460802 0.373071 10.40948 0.07119 0.03104 = 0.13522 0.02389 -0.01057 -0.00407 I412 3 0.385976 -0.485820 0.639064 10.33068 0.27003 0.05371 = 0.13227 0.03977 -0.12235 -0.04091 PART 1 I303 3 0.792742 0.017259 0.490262 10.40569 0.07495 0.03911 = 0.07399 0.00671 0.02489 0.00574 I310 3 0.223698 0.463163 0.400360 41.00000 0.08614 0.03280 = 0.14328 -0.01126 0.01767 0.00456 I309 3 0.328643 0.464070 0.507345 41.00000 0.14787 0.05483 = 0.07909 -0.03407 0.03798 -0.04115 I307 3 0.640947 0.894766 0.272307 31.00000 0.07497 0.08446 = 0.11685 0.04267 -0.00636 -0.00011 I304 3 0.698461 0.096409 0.379900 10.40569 0.10042 0.05399 = 0.11106 -0.00165 -0.02844 -0.00353 PART 2 I411 3 0.499359 -0.343470 0.600080 10.33068 0.28605 0.26630 = 0.09345 0.03433 -0.03086 0.19526 PART 1 I305 3 1.014152 0.835296 0.604253 21.00000 0.10283 0.11971 = 0.08182 -0.00876 0.01958 -0.03663 I308 3 0.568402 0.995317 0.364252 31.00000 0.10547 0.04401 = 0.13188 -0.01215 -0.01916 -0.00248 PART 2 ZN41 6 1.089675 -0.351890 0.326717 10.40948 0.04324 0.04046 = 0.10216 -0.00629 -0.00546 0.00406 ZN46 6 0.425867 -0.348735 0.620985 10.33068 0.14580 0.03799 = 0.07234 -0.01316 -0.07674 0.02642 PART 1 ZN33 6 0.945952 0.848794 0.631486 21.00000 0.07670 0.05018 = 0.05579 0.00765 -0.00605 -0.01121 ZN35 6 0.295491 0.404464 0.438933 41.00000 0.08912 0.02527 = 0.07662 -0.01128 0.02025 -0.00708 ZN34 6 0.605174 0.874313 0.330667 31.00000 0.06685 0.04195 = 0.09103 0.01627 -0.03016 -0.00696 ZN32 6 0.771779 0.113689 0.428703 10.40569 0.07748 0.03736 = 0.06387 -0.00126 0.00244 0.00791 PART 0 N322 4 0.270149 -0.189144 0.461199 11.00000 0.06296 0.03002 = 0.05585 -0.00580 -0.00911 0.00054 N320 4 0.310545 -0.057049 0.478066 11.00000 0.06736 0.03586 = 0.05936 -0.00426 -0.01412 0.00103 N315 4 0.482887 0.484563 0.278929 11.00000 0.06191 0.04182 = 0.05974 0.00297 -0.01495 -0.00431 N301 4 1.042577 -0.256153 0.312966 11.00000 0.06321 0.04665 = 0.07765 0.00129 -0.02054 -0.00115 N303 4 0.962692 0.023976 0.271155 11.00000 0.06849 0.04505 = 0.05692 0.00225 -0.00045 0.00457 N321 4 0.251104 -0.058380 0.423220 11.00000 0.06044 0.03007 = 0.05690 -0.00560 -0.00728 -0.00193 N314 4 0.451979 0.533981 0.332646 11.00000 0.07140 0.05033 = 0.06648 0.00755 -0.01398 -0.00362 N316 4 0.426983 0.401426 0.298456 11.00000 0.06995 0.04505 = 0.05744 0.00531 -0.01123 -0.00364 N310 4 0.776365 0.701841 0.478946 11.00000 0.08192 0.03881 = 0.06562 0.01111 -0.01988 -0.00575 N302 4 0.932582 -0.024087 0.325012 11.00000 0.07244 0.05811 = 0.05714 0.00742 0.00200 0.00592 N319 4 0.291313 0.265020 0.440806 11.00000 0.09977 0.03703 = 0.07633 -0.00699 0.00899 -0.00213 N309 4 0.811814 0.563795 0.495039 11.00000 0.08321 0.03459 = 0.07697 0.00612 -0.01589 -0.00156 N317 4 0.455163 0.232767 0.181004 11.00000 0.07848 0.06279 = 0.05726 -0.00941 -0.01240 -0.00560 N308 4 0.754738 0.575586 0.438581 11.00000 0.08313 0.03827 = 0.07331 0.00685 -0.00927 -0.00794 N307 4 0.780538 0.248743 0.443662 11.00000 0.09855 0.04592 = 0.08132 -0.00163 0.01439 -0.00081 N323 4 0.139433 -0.283457 0.361616 11.00000 0.07270 0.03410 = 0.08641 -0.00602 -0.03504 0.00417 N313 4 0.559054 0.773584 0.319243 11.00000 0.07954 0.05436 = 0.09522 -0.00677 -0.01545 -0.00961 N305 4 0.932306 0.265973 0.169737 11.00000 0.08697 0.04999 = 0.05932 0.00685 -0.01214 0.00039 N304 4 0.906036 0.105509 0.289778 11.00000 0.10238 0.04830 = 0.06860 0.00441 0.01269 0.01696 N324 4 0.385282 -0.280224 0.577413 11.00000 0.10648 0.03890 = 0.06084 -0.01353 -0.03655 0.00862 N318 4 0.340133 0.421624 0.403574 11.00000 0.10853 0.04019 = 0.07961 -0.00139 0.01422 -0.00104 C303 1 0.986872 -0.113784 0.303707 11.00000 0.07003 0.04322 = 0.05212 0.00126 -0.01225 -0.00133 N312 4 0.649677 0.806480 0.374743 11.00000 0.08967 0.03922 = 0.09826 0.01292 -0.02371 -0.00739 N311 4 0.898410 0.781852 0.591532 11.00000 0.09988 0.04865 = 0.08027 0.01807 -0.02483 -0.00673 C342 1 0.478770 0.541799 0.307687 11.00000 0.06905 0.04491 = 0.06121 0.00065 -0.02344 0.00055 C362 1 0.302708 -0.142828 0.483278 11.00000 0.06206 0.03534 = 0.05287 -0.00347 -0.00691 0.00223 C306 1 0.958747 -0.032810 0.300240 11.00000 0.06751 0.04544 = 0.05148 0.00800 -0.00775 0.00234 C345 1 0.455924 0.350467 0.242750 11.00000 0.07085 0.04102 = 0.05799 0.00287 -0.01777 -0.00696 C357 1 0.286694 0.081437 0.445103 11.00000 0.07010 0.03472 = 0.05769 -0.00535 0.00219 -0.00637 C339 1 0.505761 0.624043 0.310651 11.00000 0.06803 0.03502 = 0.08026 0.00032 -0.01514 -0.00316 C361 1 0.245907 -0.143185 0.431597 11.00000 0.05668 0.03029 = 0.05929 -0.00787 -0.01052 0.00228 C302 1 1.009404 -0.135369 0.275106 11.00000 0.07139 0.04173 = 0.07043 0.01051 -0.00413 0.00347 AFIX 43 H302 2 1.005798 -0.100845 0.251480 11.00000 -1.20000 AFIX 0 C363 1 0.208842 -0.192970 0.406632 11.00000 0.06464 0.03148 = 0.06192 -0.00709 -0.01246 0.00019 C343 1 0.455059 0.414139 0.275584 11.00000 0.06907 0.04094 = 0.05366 0.00090 -0.01791 -0.00106 C370 1 0.331768 -0.191188 0.515447 11.00000 0.07026 0.03728 = 0.06111 -0.00728 -0.01919 0.00086 C307 1 0.933978 0.093006 0.266943 11.00000 0.07279 0.04633 = 0.06543 0.00535 -0.00271 0.01068 C360 1 0.282640 -0.017233 0.449091 11.00000 0.07089 0.02892 = 0.05394 -0.00010 -0.00941 0.00321 C326 1 0.751531 0.661126 0.448437 11.00000 0.08858 0.03099 = 0.06644 0.01398 -0.01073 -0.00283 C325 1 0.806562 0.650205 0.500357 11.00000 0.08327 0.03928 = 0.07062 0.01623 -0.01151 0.00302 C309 1 0.934267 0.153339 0.234198 11.00000 0.08287 0.04255 = 0.06209 0.00583 0.00132 0.00804 C348 1 0.432107 0.217404 0.208200 11.00000 0.06523 0.06187 = 0.09400 -0.01520 -0.02182 -0.00616 AFIX 43 H348 2 0.415008 0.164872 0.205991 11.00000 -1.20000 AFIX 0 C355 1 0.267502 0.219011 0.411622 11.00000 0.08359 0.03914 = 0.06731 -0.00219 -0.00953 0.00643 AFIX 43 H355 2 0.252154 0.250202 0.388984 11.00000 -1.20000 AFIX 0 N306 4 0.820453 0.094547 0.396480 11.00000 0.12203 0.06784 = 0.10098 0.00527 0.04022 0.02224 O2A 5 0.254513 0.030225 0.184889 10.71150 0.13126 0.06834 = 0.06758 -0.01525 0.01093 -0.04820 O3A 5 0.390849 0.074591 0.266132 10.71150 0.07938 0.06327 = 0.10648 0.01309 0.01967 0.01595 C356 1 0.263849 0.127234 0.412475 11.00000 0.07243 0.03471 = 0.07402 0.00090 -0.01053 -0.00268 AFIX 43 H356 2 0.245997 0.096278 0.391065 11.00000 -1.20000 AFIX 0 C338 1 0.531900 0.641547 0.284356 11.00000 0.08913 0.04982 = 0.06537 0.00091 -0.01783 -0.00669 AFIX 43 H338 2 0.532037 0.603145 0.262415 11.00000 -1.20000 AFIX 0 C301 1 1.037154 -0.206510 0.280327 11.00000 0.06441 0.05712 = 0.06354 -0.00346 -0.00655 -0.00280 AFIX 43 H301 2 1.052763 -0.220556 0.260292 11.00000 -1.20000 AFIX 0 C334 1 0.716187 0.713604 0.422330 11.00000 0.07591 0.03884 = 0.07285 0.01262 -0.02153 -0.00654 C372 1 0.349793 -0.318456 0.556859 11.00000 0.10176 0.03550 = 0.05940 -0.00307 -0.01915 0.00289 AFIX 43 H372 2 0.342547 -0.376607 0.564193 11.00000 -1.20000 AFIX 0 C352 1 0.396660 0.447506 0.353511 11.00000 0.07186 0.04866 = 0.06712 0.00402 -0.00792 0.00163 C349 1 0.431668 0.274252 0.239802 11.00000 0.07323 0.06755 = 0.06941 -0.01344 -0.01089 -0.00647 AFIX 43 H349 2 0.414915 0.260703 0.259018 11.00000 -1.20000 AFIX 0 C367 1 0.200746 -0.280431 0.414681 11.00000 0.07750 0.03914 = 0.09556 0.00914 -0.03330 0.00098 AFIX 43 H367 2 0.219141 -0.310929 0.435900 11.00000 -1.20000 AFIX 0 C344 1 0.427072 0.461782 0.326729 11.00000 0.07048 0.05398 = 0.05475 -0.00219 -0.01548 0.00187 C324 1 0.784000 0.529085 0.464178 11.00000 0.08217 0.03517 = 0.06572 0.00789 -0.00233 -0.00197 C364 1 0.181528 -0.150538 0.375747 11.00000 0.08962 0.03591 = 0.08263 0.00851 -0.02324 -0.00633 AFIX 43 H364 2 0.186105 -0.089854 0.369990 11.00000 -1.20000 AFIX 0 C366 1 0.166130 -0.322783 0.391939 11.00000 0.07864 0.03180 = 0.10831 0.00182 -0.02826 -0.00230 AFIX 43 H366 2 0.160756 -0.382961 0.397930 11.00000 -1.20000 AFIX 0 C359 1 0.313772 0.221246 0.471903 11.00000 0.12069 0.03983 = 0.07084 -0.00906 -0.00577 -0.02115 AFIX 43 H359 2 0.331325 0.253992 0.492885 11.00000 -1.20000 AFIX 0 C335 1 0.709744 0.801643 0.429250 11.00000 0.08514 0.04244 = 0.09383 -0.00405 -0.02031 0.00266 AFIX 43 H335 2 0.727921 0.831958 0.450668 11.00000 -1.20000 AFIX 0 C365 1 0.147190 -0.197628 0.353114 11.00000 0.08963 0.04520 = 0.08074 0.00834 -0.03874 -0.00416 AFIX 43 H365 2 0.128798 -0.169137 0.331265 11.00000 -1.20000 AFIX 0 C327 1 0.837909 0.695711 0.533046 11.00000 0.08995 0.04559 = 0.07539 0.01282 -0.02393 -0.00504 C321 1 0.783800 0.432281 0.457147 11.00000 0.08666 0.04280 = 0.06836 0.00667 -0.00181 -0.00494 C369 1 0.368358 -0.150304 0.537888 11.00000 0.09261 0.04012 = 0.09683 0.00809 -0.05359 -0.00171 AFIX 43 H369 2 0.375423 -0.090763 0.532395 11.00000 -1.20000 AFIX 0 C358 1 0.312440 0.130224 0.474706 11.00000 0.10988 0.03831 = 0.06875 -0.00218 -0.01536 -0.00459 AFIX 43 H358 2 0.329343 0.100869 0.497147 11.00000 -1.20000 AFIX 0 C304 1 0.991142 -0.168405 0.336469 11.00000 0.10273 0.06559 = 0.07511 0.02078 0.01276 0.02268 AFIX 43 H304 2 0.974582 -0.157558 0.356116 11.00000 -1.20000 AFIX 0 C308 1 0.906598 0.047092 0.318909 11.00000 0.09528 0.05451 = 0.05970 0.00404 0.00537 0.00900 C316 1 0.877173 0.062361 0.346273 11.00000 0.09488 0.06782 = 0.07469 0.00755 0.01729 0.01384 C310 1 0.967325 0.160535 0.216213 11.00000 0.07982 0.08486 = 0.09982 0.04143 -0.00220 0.01471 AFIX 43 H310 2 0.992753 0.126470 0.225615 11.00000 -1.20000 AFIX 0 C371 1 0.322918 -0.277058 0.525185 11.00000 0.08708 0.04636 = 0.05572 -0.00499 -0.02214 -0.00031 AFIX 43 H371 2 0.298527 -0.307619 0.510248 11.00000 -1.20000 AFIX 0 C331 1 0.834391 0.784734 0.540975 11.00000 0.10139 0.04063 = 0.08605 0.01182 -0.02928 0.00362 AFIX 43 H331 2 0.811282 0.818288 0.525691 11.00000 -1.20000 AFIX 0 C337 1 0.558707 0.718004 0.290524 11.00000 0.08088 0.05602 = 0.08187 0.01266 -0.01946 -0.00839 AFIX 43 H337 2 0.577367 0.728943 0.272636 11.00000 -1.20000 AFIX 0 C336 1 0.676156 0.845711 0.404376 11.00000 0.08582 0.04459 = 0.08881 0.00064 -0.02890 0.00607 AFIX 43 H336 2 0.672041 0.907197 0.408929 11.00000 -1.20000 AFIX 0 C328 1 0.871441 0.647226 0.555784 11.00000 0.09870 0.04106 = 0.11048 0.00762 -0.03257 -0.00043 AFIX 43 H328 2 0.874072 0.584891 0.552223 11.00000 -1.20000 AFIX 0 C346 1 0.482409 0.362863 0.216722 11.00000 0.11103 0.06652 = 0.06704 -0.01432 -0.00490 -0.02884 AFIX 43 H346 2 0.502063 0.411516 0.219943 11.00000 -1.20000 AFIX 0 C319 1 0.805702 0.280728 0.475483 11.00000 0.10147 0.04237 = 0.10831 0.02334 0.01020 0.01624 AFIX 43 H319 2 0.823199 0.240929 0.493475 11.00000 -1.20000 AFIX 0 C330 1 0.863222 0.825442 0.570138 11.00000 0.10407 0.06087 = 0.07426 0.00730 -0.02494 0.00346 AFIX 43 H330 2 0.858866 0.886206 0.575917 11.00000 -1.20000 AFIX 0 C347 1 0.480438 0.303113 0.185054 11.00000 0.11703 0.06389 = 0.07075 -0.01382 0.01040 -0.02714 AFIX 43 H347 2 0.497818 0.313758 0.166044 11.00000 -1.20000 AFIX 0 C323 1 0.757635 0.303705 0.417702 11.00000 0.12551 0.05185 = 0.08483 -0.00028 -0.00911 -0.00132 AFIX 43 H323 2 0.739685 0.280049 0.394340 11.00000 -1.20000 AFIX 0 O1A 5 0.290676 0.240097 0.306984 10.71150 0.07262 0.09288 = 0.12014 -0.05060 -0.00402 -0.01140 AFIX 83 H1A 2 0.271394 0.267585 0.290929 10.71150 -1.50000 AFIX 0 C322 1 0.758922 0.394598 0.423408 11.00000 0.11751 0.03693 = 0.09042 -0.00065 -0.01623 -0.00699 AFIX 43 H322 2 0.742327 0.432067 0.403690 11.00000 -1.20000 AFIX 0 C353 1 0.361251 0.393578 0.342726 11.00000 0.12015 0.07056 = 0.10375 -0.03214 0.03501 -0.03374 AFIX 43 H353 2 0.355230 0.364552 0.317615 11.00000 -1.20000 AFIX 0 C329 1 0.901222 0.694102 0.584189 11.00000 0.10637 0.04272 = 0.10757 0.01630 -0.05114 -0.00190 AFIX 43 H329 2 0.925000 0.662084 0.599316 11.00000 -1.20000 AFIX 0 C368 1 0.394178 -0.197419 0.568175 11.00000 0.12135 0.04248 = 0.10095 0.00681 -0.05436 0.00531 AFIX 43 H368 2 0.419408 -0.169531 0.583087 11.00000 -1.20000 AFIX 0 C320 1 0.807774 0.373077 0.484082 11.00000 0.10313 0.04250 = 0.08962 0.00728 -0.00212 0.00291 AFIX 43 H320 2 0.825434 0.394347 0.508098 11.00000 -1.20000 AFIX 0 C354 1 0.334355 0.382571 0.369648 11.00000 0.11593 0.07406 = 0.11596 -0.03903 0.04152 -0.03744 AFIX 43 H354 2 0.310216 0.343774 0.362511 11.00000 -1.20000 AFIX 0 C311 1 0.965571 0.218036 0.183203 11.00000 0.08185 0.08722 = 0.11004 0.04558 0.00432 -0.00081 AFIX 43 H311 2 0.989746 0.221010 0.170773 11.00000 -1.20000 AFIX 0 C333 1 0.689098 0.670656 0.391929 11.00000 0.14345 0.03640 = 0.13389 -0.00040 -0.09108 0.00496 AFIX 43 H333 2 0.692530 0.609463 0.386297 11.00000 -1.20000 AFIX 0 C315 1 0.882037 0.020875 0.382064 11.00000 0.12300 0.08495 = 0.09777 0.03239 0.04448 0.03900 AFIX 43 H315 2 0.904549 -0.021447 0.389970 11.00000 -1.20000 AFIX 0 C305 1 1.019473 -0.238527 0.340497 11.00000 0.10514 0.07815 = 0.09770 0.03594 0.01676 0.02814 AFIX 43 H305 2 1.022762 -0.275442 0.363379 11.00000 -1.20000 AFIX 0 C7A 1 0.323175 0.047817 0.226177 10.71150 0.09991 0.03498 = 0.07859 -0.00775 0.02896 -0.01026 C350 1 0.374764 0.472519 0.414121 11.00000 0.10192 0.08895 = 0.08092 -0.02066 0.01088 -0.01646 AFIX 43 H350 2 0.380072 0.499502 0.439680 11.00000 -1.20000 AFIX 0 C332 1 0.656258 0.722245 0.369825 11.00000 0.12542 0.05276 = 0.14546 -0.00437 -0.08104 0.00179 AFIX 43 H332 2 0.636634 0.693063 0.349024 11.00000 -1.20000 AFIX 0 C340 1 0.504261 0.684669 0.339973 11.00000 0.11674 0.06888 = 0.12279 -0.03588 0.02968 -0.02267 AFIX 43 H340 2 0.483837 0.679050 0.356599 11.00000 -1.20000 AFIX 0 C341 1 0.534251 0.756409 0.344788 11.00000 0.14226 0.07883 = 0.13840 -0.05704 0.01947 -0.04093 AFIX 43 H341 2 0.536521 0.793693 0.367461 11.00000 -1.20000 AFIX 0 C351 1 0.402620 0.487752 0.390521 11.00000 0.10276 0.09580 = 0.07859 -0.01775 0.00970 -0.02121 AFIX 43 H351 2 0.426602 0.526298 0.399122 11.00000 -1.20000 AFIX 0 C318 1 0.816161 0.137483 0.362841 11.00000 0.15680 0.10583 = 0.11949 0.03605 0.06603 0.06403 AFIX 43 H318 2 0.793834 0.180722 0.356399 11.00000 -1.20000 AFIX 0 C8A 1 0.289521 -0.009506 0.208922 10.71150 0.13563 0.04071 = 0.07628 -0.01394 0.03957 -0.02223 C12A 1 0.360209 0.013947 0.251207 10.71150 0.11219 0.04483 = 0.08599 0.00997 0.04276 0.01933 C317 1 0.842997 0.122507 0.335962 11.00000 0.12667 0.11401 = 0.09652 0.03169 0.03926 0.05897 AFIX 43 H317 2 0.838091 0.152675 0.311129 11.00000 -1.20000 AFIX 66 C2A 1 0.323730 0.263551 0.169131 10.71150 0.05475 0.06433 = 0.11806 0.02976 -0.01021 -0.00820 AFIX 43 H2A 2 0.327124 0.282052 0.143520 10.71150 -1.20000 AFIX 65 C1A 1 0.317603 0.326525 0.197086 10.71150 0.06435 0.04649 = 0.13007 0.01242 -0.03054 -0.00275 AFIX 43 H1AA 2 0.316809 0.388066 0.190582 10.71150 -1.20000 AFIX 65 C6A 1 0.312636 0.299455 0.234559 10.71150 0.06074 0.04681 = 0.14821 -0.02657 -0.01286 0.00237 AFIX 43 H6A 2 0.308449 0.342495 0.253665 10.71150 -1.20000 AFIX 65 C5A 1 0.313797 0.209410 0.244076 10.71150 0.07669 0.04471 = 0.10717 -0.00911 -0.00667 -0.00024 C4A 1 0.319924 0.146435 0.216121 10.71150 0.07638 0.03051 = 0.09352 -0.00713 0.01101 -0.00124 C3A 1 0.324890 0.173504 0.178649 10.71150 0.05480 0.04064 = 0.09621 0.00955 -0.02366 -0.00698 AFIX 43 H3A 2 0.329078 0.130463 0.159543 10.71150 -1.20000 AFIX 0 C314 1 0.854571 0.040206 0.406457 11.00000 0.15031 0.09914 = 0.10570 0.03426 0.06080 0.02961 AFIX 43 H314 2 0.859873 0.013621 0.432099 11.00000 -1.20000 AFIX 0 C11A 1 0.363421 -0.077898 0.258205 10.71150 0.14955 0.06421 = 0.09207 0.00984 0.06543 0.02839 AFIX 43 H11A 2 0.388848 -0.101655 0.274661 10.71150 -1.20000 AFIX 0 C10A 1 0.330345 -0.133848 0.241610 10.71150 0.19922 0.04055 = 0.09930 -0.00392 0.08109 0.00138 AFIX 43 H10A 2 0.332855 -0.195948 0.246845 10.71150 -1.20000 AFIX 0 C9A 1 0.293401 -0.100541 0.217332 10.71150 0.18259 0.05364 = 0.07671 -0.01557 0.05017 -0.03560 AFIX 43 H9A 2 0.270432 -0.139742 0.206249 10.71150 -1.20000 AFIX 0 C14A 1 0.216395 -0.023274 0.170256 10.71150 0.15231 0.10450 = 0.09937 -0.04513 0.05246 -0.07763 AFIX 131 H14A 2 0.210309 -0.024000 0.141106 10.71150 -1.50000 H14B 2 0.191610 0.002186 0.179430 10.71150 -1.50000 H14C 2 0.221455 -0.084235 0.180323 10.71150 -1.50000 AFIX 0 PART 1 C313 1 0.921806 0.244997 0.235841 51.00000 0.10339 0.08970 = 0.08648 0.01414 0.01458 0.01971 AFIX 43 H313 2 0.914409 0.268997 0.259126 51.00000 -1.20000 AFIX 0 PART 0 C13A 1 0.311516 0.179546 0.285996 10.71150 0.13042 0.06320 = 0.10360 -0.01925 0.01803 0.01845 AFIX 23 H13A 2 0.296067 0.121850 0.284254 10.71150 -1.20000 H13B 2 0.341354 0.169598 0.301308 10.71150 -1.20000 AFIX 0 PART 1 C312 1 0.920894 0.296451 0.203131 51.00000 0.12190 0.07987 = 0.10180 0.00966 0.00740 0.01492 AFIX 43 H312 2 0.911813 0.356645 0.203765 51.00000 -1.20000 AFIX 0 PART 0 C15A 1 0.429566 0.040109 0.291518 10.71150 0.08018 0.09814 = 0.23484 0.04664 0.00011 0.02274 AFIX 131 H15A 2 0.448803 0.015987 0.275110 10.71150 -1.50000 H15B 2 0.421796 -0.007224 0.308380 10.71150 -1.50000 H15C 2 0.444412 0.088129 0.308317 10.71150 -1.50000 AFIX 0 PART 2 I406 3 0.917917 0.991018 0.639539 -21.00000 0.22729 0.04605 = 0.11254 -0.00363 -0.07741 -0.01677 ZN43 6 0.950345 0.840839 0.628683 -21.00000 0.15611 0.05744 = 0.09725 0.01894 -0.07238 -0.02376 I405 3 1.015973 0.817463 0.599517 -21.00000 0.20643 0.15609 = 0.12410 0.02701 0.00276 -0.07250 PART 1 I302 3 1.066202 -0.477973 0.365474 10.56971 0.17349 0.04300 = 0.19267 0.03990 -0.11109 -0.02486 ZN31 6 1.090872 -0.356434 0.324297 10.56971 0.09740 0.03362 = 0.10969 -0.00746 -0.06381 0.00075 I301 3 1.116800 -0.384687 0.261314 10.56971 0.05430 0.08518 = 0.14203 -0.06578 -0.01667 0.00228 PART 2 I408 3 0.563284 0.974636 0.386233 -31.00000 0.15374 0.05302 = 0.16272 -0.01858 0.00200 -0.01214 ZN44 6 0.598700 0.874690 0.341977 -31.00000 0.09856 0.04652 = 0.11063 -0.00420 -0.02343 -0.00152 I407 3 0.627745 0.913236 0.281677 -31.00000 0.10041 0.08075 = 0.12731 0.03582 -0.03170 -0.00699 PART 1 I312 3 0.395064 -0.494028 0.634438 10.38114 0.10965 0.04250 = 0.06394 0.00025 -0.03145 0.00517 ZN36 6 0.429093 -0.345144 0.621734 10.38114 0.06762 0.05388 = 0.07157 -0.00690 -0.00578 0.01366 I311 3 0.501895 -0.327486 0.600765 10.38114 0.08707 0.11676 = 0.05990 0.01768 0.01090 0.04075 PART 2 I404 3 0.702104 0.092335 0.389815 10.36107 0.09770 0.04686 = 0.11392 -0.02843 0.03624 -0.01724 ZN42 6 0.777553 0.113831 0.433480 10.36107 0.11231 0.03698 = 0.15931 -0.00631 0.08760 0.00289 I403 3 0.805209 0.025575 0.495633 10.36107 0.11137 0.04576 = 0.14993 0.02852 0.07949 0.02193 I410 3 0.220297 0.452607 0.406863 -41.00000 0.31393 0.08657 = 0.48472 0.11632 0.27571 0.10616 I409 3 0.330024 0.456002 0.506502 -41.00000 0.62766 0.11483 = 0.29670 -0.13451 0.30503 -0.19068 ZN45 6 0.294983 0.400393 0.439170 -41.00000 0.33608 0.03626 = 0.25943 -0.00325 0.18384 -0.00666 PART 3 I512 3 0.401332 -0.491090 0.636826 10.28817 0.29516 0.03727 = 0.20915 -0.00679 -0.17629 0.01051 I511 3 0.498160 -0.343693 0.596206 10.28817 0.13432 0.24430 = 0.07931 -0.03961 -0.00873 0.12636 ZN56 6 0.432210 -0.349403 0.620033 10.28817 0.17502 0.06865 = 0.03354 -0.01319 -0.01889 0.05811 I503 3 0.829957 0.039260 0.510937 10.22110 0.32700 0.08362 = 0.18830 0.07282 0.16030 0.09550 I504 3 0.720134 0.059764 0.408322 10.22110 0.24714 0.06320 = 0.27154 -0.01561 0.08975 -0.05190 ZN52 6 0.793672 0.107255 0.442454 10.22110 0.31460 0.03135 = 0.23111 0.01247 0.16633 0.01746 I501 3 1.106508 -0.439108 0.290282 10.02081 10.08000 I502 3 1.052664 -0.457349 0.404262 10.02081 10.08000 ZN51 6 1.077637 -0.376232 0.347841 10.02081 10.08000 PART 4 I604 3 0.739182 0.038442 0.439158 10.01214 10.08000 I603 3 0.872548 0.075097 0.525461 10.01214 10.08000 ZN62 6 0.810015 0.110473 0.465195 10.01214 10.08000 PART -1 AFIX 66 C4B 1 0.733274 0.240661 0.261840 10.17872 0.08403 0.12669 = 0.08175 -0.00186 -0.02234 -0.02136 C3B 1 0.722069 0.166055 0.281417 10.17872 0.08263 0.13591 = 0.08534 0.01536 -0.01524 -0.00177 AFIX 43 H3B 2 0.704424 0.172286 0.300527 10.17872 -1.20000 AFIX 65 C2B 1 0.736682 0.082333 0.273033 10.17872 0.08316 0.12863 = 0.05227 0.01938 -0.02742 -0.00732 AFIX 43 H2B 2 0.729025 0.031344 0.286412 10.17872 -1.20000 AFIX 65 C1B 1 0.762500 0.073216 0.245071 10.17872 0.08697 0.12642 = 0.05625 0.00004 -0.02416 -0.02099 AFIX 43 H1B 2 0.772487 0.015995 0.239341 10.17872 -1.20000 AFIX 65 C6B 1 0.773704 0.147821 0.225494 10.17872 0.07296 0.12913 = 0.06724 -0.00700 -0.01992 -0.03613 AFIX 43 H6B 2 0.791349 0.141589 0.206384 10.17872 -1.20000 AFIX 65 C5B 1 0.759091 0.231543 0.233879 10.17872 0.06525 0.12116 = 0.07923 -0.01647 -0.03176 -0.04403 AFIX 0 O3B 5 0.787449 0.334437 0.321894 10.17872 0.16162 0.10956 = 0.07159 0.00458 0.01785 -0.01927 O2B 5 0.660521 0.314906 0.225569 10.17872 0.12835 0.09516 = 0.12053 0.01661 0.00529 -0.00818 AFIX 66 C7B 1 0.721929 0.330622 0.274036 10.17872 0.13771 0.13124 = 0.09466 0.00319 0.01508 -0.01516 C12B 1 0.750292 0.376786 0.303532 10.17872 0.14641 0.11236 = 0.06457 0.01098 0.03457 -0.02296 C11B 1 0.739734 0.461785 0.314405 10.17872 0.15507 0.11850 = 0.07725 0.01567 0.05511 -0.01478 AFIX 43 H11B 2 0.759120 0.493335 0.334565 10.17872 -1.20000 AFIX 65 C10B 1 0.700813 0.500621 0.295783 10.17872 0.16616 0.12369 = 0.10021 0.00046 0.03779 -0.00610 AFIX 43 H10B 2 0.693597 0.558714 0.303214 10.17872 -1.20000 AFIX 65 C9B 1 0.672449 0.454458 0.266286 10.17872 0.16373 0.11528 = 0.11100 0.00626 0.03534 -0.01352 AFIX 43 H9B 2 0.645849 0.481001 0.253559 10.17872 -1.20000 AFIX 65 C8B 1 0.683007 0.369459 0.255413 10.17872 0.13916 0.11354 = 0.11094 0.00688 0.02084 -0.01413 AFIX 0 C14B 1 0.620412 0.349667 0.203550 10.17872 0.12966 0.08709 = 0.16173 0.04034 0.00279 -0.01161 AFIX 131 H14D 2 0.620628 0.348721 0.175077 10.17872 -1.50000 H14E 2 0.616735 0.411049 0.211944 10.17872 -1.50000 H14F 2 0.596417 0.313026 0.208557 10.17872 -1.50000 AFIX 0 PART -2 C819 1 0.632092 0.594390 0.244747 10.18654 0.16976 0.08383 = 0.13714 -0.00105 0.09989 0.00728 AFIX 23 H81A 2 0.617561 0.603215 0.267359 10.18654 -1.20000 H81B 2 0.657933 0.633396 0.249161 10.18654 -1.20000 AFIX 0 C824 1 0.647006 0.497385 0.244778 10.18654 0.16891 0.08327 = 0.15703 0.00266 0.11056 0.00503 AFIX 23 H82A 2 0.661432 0.480271 0.272152 10.18654 -1.20000 H82B 2 0.668487 0.491837 0.227633 10.18654 -1.20000 AFIX 0 C823 1 0.609216 0.433426 0.229782 10.18654 0.16685 0.08328 = 0.17528 0.01592 0.10794 0.00133 AFIX 23 H82C 2 0.589973 0.431948 0.249139 10.18654 -1.20000 H82D 2 0.620666 0.372588 0.227826 10.18654 -1.20000 AFIX 0 C822 1 0.582905 0.462117 0.188798 10.18654 0.15906 0.09410 = 0.17901 0.01728 0.10457 -0.00476 AFIX 23 H82E 2 0.601676 0.460926 0.169036 10.18654 -1.20000 H82F 2 0.558710 0.419948 0.179962 10.18654 -1.20000 AFIX 0 C821 1 0.564877 0.556537 0.191294 10.18654 0.16838 0.10064 = 0.14963 0.01250 0.09419 0.00635 AFIX 23 H82G 2 0.548892 0.575070 0.164615 10.18654 -1.20000 H82H 2 0.544263 0.556283 0.209419 10.18654 -1.20000 AFIX 0 C820 1 0.601182 0.623650 0.206473 10.18654 0.17993 0.09626 = 0.14186 -0.00605 0.08887 0.01086 AFIX 23 H82I 2 0.618034 0.633033 0.185530 10.18654 -1.20000 H82J 2 0.588032 0.681392 0.211277 10.18654 -1.20000 AFIX 0 PART 0 C811 1 0.527549 0.360971 0.523837 10.23731 10.08000 AFIX 23 H81C 2 0.545811 0.364206 0.550964 10.23731 -1.20000 H81D 2 0.546000 0.373484 0.504446 10.23731 -1.20000 AFIX 0 C812 1 0.507277 0.267888 0.516353 10.23731 10.08000 AFIX 23 H81E 2 0.488267 0.265558 0.489542 10.23731 -1.20000 H81F 2 0.530369 0.222749 0.517553 10.23731 -1.20000 AFIX 0 C807 1 0.480849 0.247511 0.547949 10.23731 10.08000 AFIX 23 H80A 2 0.499773 0.250843 0.574777 10.23731 -1.20000 H80B 2 0.468863 0.186483 0.544040 10.23731 -1.20000 AFIX 0 C808 1 0.443759 0.315112 0.544668 10.23731 10.08000 AFIX 23 H80C 2 0.423525 0.308145 0.518661 10.23731 -1.20000 H80D 2 0.427514 0.303688 0.565894 10.23731 -1.20000 AFIX 0 C809 1 0.461655 0.410056 0.548588 10.23731 10.08000 AFIX 23 H80E 2 0.437207 0.452706 0.543868 10.23731 -1.20000 H80F 2 0.478305 0.419293 0.576057 10.23731 -1.20000 AFIX 0 C810 1 0.490913 0.429205 0.519312 10.23731 10.08000 AFIX 23 H81G 2 0.503330 0.489710 0.524191 10.23731 -1.20000 H81H 2 0.473563 0.427236 0.491784 10.23731 -1.20000 AFIX 0 PART 1 C816 1 0.914210 0.211708 0.545123 10.20395 0.07451 0.18634 = 0.09635 0.02427 0.00667 0.00424 AFIX 23 H81I 2 0.922523 0.262289 0.563609 10.20395 -1.20000 H81J 2 0.883382 0.197615 0.544208 10.20395 -1.20000 AFIX 0 C815 1 0.942313 0.130512 0.560139 10.20395 0.09585 0.18837 = 0.08310 0.02806 0.00346 0.00714 AFIX 23 H81K 2 0.937243 0.112753 0.586537 10.20395 -1.20000 H81L 2 0.973246 0.146720 0.563343 10.20395 -1.20000 AFIX 0 C814 1 0.932198 0.051610 0.531409 10.20395 0.10697 0.17829 = 0.05999 0.04454 -0.00858 0.01374 AFIX 23 H81M 2 0.902032 0.031670 0.530047 10.20395 -1.20000 H81N 2 0.951756 0.001390 0.541426 10.20395 -1.20000 AFIX 0 C813 1 0.937982 0.077855 0.489634 10.20395 0.10098 0.17739 = 0.07115 0.05389 0.01115 0.05117 AFIX 23 H81O 2 0.929816 0.027235 0.471140 10.20395 -1.20000 H81P 2 0.968726 0.092557 0.490450 10.20395 -1.20000 AFIX 0 C818 1 0.909390 0.158817 0.474739 10.20395 0.08056 0.16627 = 0.08161 0.05014 0.01691 0.04223 AFIX 23 H81Q 2 0.913805 0.176346 0.448096 10.20395 -1.20000 H81R 2 0.878547 0.142524 0.472202 10.20395 -1.20000 AFIX 0 C817 1 0.920258 0.237653 0.503357 10.20395 0.08195 0.17990 = 0.10466 0.03375 0.01653 0.02722 AFIX 23 H81S 2 0.901149 0.288550 0.493353 10.20395 -1.20000 H81T 2 0.950603 0.256365 0.504715 10.20395 -1.20000 AFIX 0 PART -1 O1B 5 0.797051 0.309786 0.190044 10.17872 0.13477 0.21176 = 0.12804 0.07056 0.00083 0.00591 AFIX 83 H1BA 2 0.817925 0.344425 0.198105 10.17872 -1.50000 AFIX 0 C13B 1 0.766516 0.318147 0.214655 10.17872 0.09720 0.14011 = 0.09127 0.00598 -0.03620 -0.05073 AFIX 23 H13C 2 0.738716 0.339699 0.198511 10.17872 -1.20000 H13D 2 0.776972 0.362966 0.235576 10.17872 -1.20000 AFIX 0 C15B 1 0.817918 0.385765 0.350381 10.17872 0.18678 0.18111 = 0.09041 0.01227 -0.00323 -0.06034 AFIX 131 H15D 2 0.836318 0.420777 0.336411 10.17872 -1.50000 H15E 2 0.836005 0.345433 0.369282 10.17872 -1.50000 H15F 2 0.802106 0.425913 0.364782 10.17872 -1.50000 AFIX 0 PART 1 C804 1 0.666965 0.255772 0.662029 10.24972 0.22031 0.10408 = 0.07956 0.04115 0.06842 0.08627 AFIX 23 H80G 2 0.682106 0.218326 0.684341 10.24972 -1.20000 H80H 2 0.662734 0.315534 0.672769 10.24972 -1.20000 AFIX 0 C805 1 0.622576 0.214563 0.644533 10.24972 0.22735 0.09751 = 0.08389 0.04562 0.07905 0.07190 AFIX 23 H80I 2 0.626421 0.152286 0.636479 10.24972 -1.20000 H80J 2 0.604661 0.213941 0.665000 10.24972 -1.20000 AFIX 0 C806 1 0.599465 0.268229 0.608354 10.24972 0.20571 0.08965 = 0.06707 0.02720 0.07353 0.05491 AFIX 23 H80K 2 0.593534 0.329184 0.616808 10.24972 -1.20000 H80L 2 0.571421 0.239706 0.596696 10.24972 -1.20000 AFIX 0 C801 1 0.627698 0.273031 0.576856 10.24972 0.20908 0.06928 = 0.07585 0.02602 0.08186 0.05544 AFIX 23 H80M 2 0.632541 0.212214 0.567556 10.24972 -1.20000 H80N 2 0.612461 0.307919 0.553693 10.24972 -1.20000 AFIX 0 C802 1 0.671562 0.316920 0.594336 10.24972 0.19696 0.06078 = 0.07692 0.02664 0.07536 0.07776 AFIX 23 H80O 2 0.666863 0.378969 0.602201 10.24972 -1.20000 H80P 2 0.689555 0.318485 0.573940 10.24972 -1.20000 AFIX 0 C803 1 0.695313 0.264167 0.630917 10.24972 0.21252 0.10086 = 0.09238 0.04735 0.07269 0.08919 AFIX 23 H80Q 2 0.702616 0.204040 0.622494 10.24972 -1.20000 H80R 2 0.722679 0.294866 0.642883 10.24972 -1.20000 AFIX 0 PART 2 C413 1 0.895089 0.198573 0.215968 -51.00000 0.07281 0.09733 = 0.07351 0.03946 0.00750 0.03050 AFIX 43 H413 2 0.869501 0.192600 0.226205 -51.00000 -1.20000 AFIX 0 C412 1 0.895732 0.250197 0.183616 -51.00000 0.08193 0.09038 = 0.08655 0.04673 0.00465 0.02981 AFIX 43 H412 2 0.869390 0.276466 0.170081 -51.00000 -1.20000 AFIX 0 HKLF 4 REM 2022ncs7001a_rc2_a.res in P2/n REM R1 = 0.0766 for 22071 Fo > 4sig(Fo) and 0.0931 for all 29077 data REM 1751 parameters refined using 881 restraints END WGHT 0.1370 60.6138 REM Highest difference peak 1.401, deepest hole -1.032, 1-sigma level 0.196 Q1 1 0.2530 0.5038 0.2610 11.00000 0.05 1.40 Q2 1 0.7450 0.3309 0.7403 11.00000 0.05 1.21 Q3 1 0.7829 -0.1463 0.3525 11.00000 0.05 1.19 Q4 1 0.3974 0.1219 0.4044 11.00000 0.05 1.09 Q5 1 0.5991 0.9949 0.3451 11.00000 0.05 1.05 Q6 1 0.3972 0.0369 0.4321 11.00000 0.05 1.00 Q7 1 0.5008 0.3580 0.5563 11.00000 0.05 0.99 Q8 1 1.1392 -0.3916 0.2405 11.00000 0.05 0.98 Q9 1 0.7392 0.4240 0.7173 11.00000 0.05 0.96 Q10 1 0.3630 0.4601 0.4930 11.00000 0.05 0.92 Q11 1 0.8191 -0.1784 0.3976 11.00000 0.05 0.83 Q12 1 0.8666 -0.2047 0.4363 11.00000 0.05 0.83 Q13 1 0.6387 0.2697 0.5861 11.00000 0.05 0.83 Q14 1 0.6444 0.1945 0.5993 11.00000 0.05 0.82 Q15 1 0.9047 -0.1706 0.4601 11.00000 0.05 0.80 Q16 1 0.9336 -0.1651 0.4622 11.00000 0.05 0.80 Q17 1 0.4216 0.2776 0.5420 11.00000 0.05 0.77 Q18 1 1.0393 0.8310 0.5787 11.00000 0.05 0.76 Q19 1 0.6239 0.8644 0.3034 11.00000 0.05 0.75 Q20 1 0.8584 0.7627 0.4188 11.00000 0.05 0.75 Q21 1 0.9435 0.9817 0.6181 11.00000 0.05 0.74 Q22 1 0.5813 0.1791 0.6237 11.00000 0.05 0.72 Q23 1 0.7782 0.5567 0.3366 11.00000 0.05 0.72 Q24 1 0.4238 0.2226 0.5387 11.00000 0.05 0.70 Q25 1 0.9350 0.1908 0.5409 11.00000 0.05 0.70 Q26 1 0.1975 0.4550 0.4251 11.00000 0.05 0.69 Q27 1 0.6554 0.8855 0.2386 11.00000 0.05 0.68 Q28 1 0.8797 0.7477 0.4344 11.00000 0.05 0.67 Q29 1 0.4557 0.0937 0.3993 11.00000 0.05 0.67 Q30 1 0.7001 0.7066 0.1411 11.00000 0.05 0.67 Q31 1 0.9600 0.0458 0.5227 11.00000 0.05 0.66 Q32 1 0.6797 0.7237 0.1234 11.00000 0.05 0.66 Q33 1 0.5656 0.0065 0.5554 11.00000 0.05 0.66 Q34 1 0.8836 0.5000 0.4191 11.00000 0.05 0.64 Q35 1 0.4544 0.0358 0.4588 11.00000 0.05 0.64 Q36 1 0.6263 0.2482 0.6328 11.00000 0.05 0.63 Q37 1 0.4773 0.0657 0.4456 11.00000 0.05 0.63 Q38 1 0.3229 0.3994 0.4167 11.00000 0.05 0.62 Q39 1 0.7740 0.1246 0.2365 11.00000 0.05 0.61 Q40 1 0.5028 0.2423 0.5358 11.00000 0.05 0.61 Q41 1 1.1001 -0.3867 0.3002 11.00000 0.05 0.60 Q42 1 0.9769 0.1752 0.5433 11.00000 0.05 0.60 Q43 1 0.6834 0.4444 0.2792 11.00000 0.05 0.60 Q44 1 0.7566 0.2136 0.2422 11.00000 0.05 0.60 Q45 1 0.5581 0.2810 0.5227 11.00000 0.05 0.60 Q46 1 0.5382 -0.3217 0.5778 11.00000 0.05 0.60 Q47 1 0.6439 0.7756 0.1411 11.00000 0.05 0.59 Q48 1 0.4776 0.2855 0.5269 11.00000 0.05 0.59 Q49 1 0.7787 0.7613 0.3409 11.00000 0.05 0.59 Q50 1 0.9215 -0.2337 0.4211 11.00000 0.05 0.58 Q51 1 0.9869 0.1181 0.5382 11.00000 0.05 0.57 Q52 1 0.2451 0.4460 0.3749 11.00000 0.05 0.57 Q53 1 0.6995 0.6141 0.2802 11.00000 0.05 0.57 Q54 1 0.6548 0.7696 0.1567 11.00000 0.05 0.57 Q55 1 0.9228 0.4807 0.4777 11.00000 0.05 0.56 Q56 1 0.7465 0.5185 0.3191 11.00000 0.05 0.55 Q57 1 0.6017 0.6865 0.1616 11.00000 0.05 0.55 Q58 1 0.5942 0.2258 0.6540 11.00000 0.05 0.55 Q59 1 0.4489 0.1449 0.5411 11.00000 0.05 0.55 Q60 1 0.9778 0.2379 0.5428 11.00000 0.05 0.54 Q61 1 0.3173 0.2008 0.2597 11.00000 0.05 0.53 Q62 1 0.7417 0.3231 0.1801 11.00000 0.05 0.53 Q63 1 0.8542 0.3410 0.3571 11.00000 0.05 0.53 Q64 1 0.8363 0.5581 0.3853 11.00000 0.05 0.52 Q65 1 0.9232 0.1630 0.4977 11.00000 0.05 0.52 Q66 1 0.5607 0.1415 0.6340 11.00000 0.05 0.52 Q67 1 0.5844 0.4954 0.2157 11.00000 0.05 0.52 Q68 1 0.6026 0.7041 0.1290 11.00000 0.05 0.52 Q69 1 0.8026 0.3210 0.2980 11.00000 0.05 0.51 Q70 1 0.8990 0.4154 0.4218 11.00000 0.05 0.51 ; _shelx_res_checksum 60311 _shelx_hkl_file ; 0 0 -2 3.97 0.27 0 0 -3 0.18 0.24 0 0 -4 1584.56 82.37 0 0 -4 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12.68 0.90 0 10 -5 28.45 2.44 0 -10 -5 25.75 1.86 0 10 5 28.35 1.62 0 10 -5 28.49 1.59 0 10 -6 41.17 3.10 0 -10 -6 40.75 2.67 0 10 6 47.46 2.44 0 10 -6 45.55 2.41 0 -10 -7 17.65 1.47 0 10 -7 14.98 2.12 0 10 7 17.31 1.15 0 10 -7 16.45 1.10 0 -10 -8 17.94 1.59 0 10 -8 17.23 2.26 0 10 8 20.41 1.28 0 10 -8 20.84 1.24 0 -10 -9 13.41 1.45 0 10 -9 14.43 2.20 0 10 -9 15.11 1.03 0 10 -10 307.99 15.40 0 -10 -10 291.38 15.25 0 10 -10 295.29 14.98 0 10 -11 8.91 2.29 0 -10 -11 2.87 1.29 0 10 -12 71.21 4.33 0 -10 -12 65.78 3.80 0 10 12 64.74 3.42 0 -10 -13 3.85 1.29 0 10 -13 7.91 2.41 0 10 13 6.01 0.77 0 10 -13 6.57 0.53 0 -10 -14 206.84 10.69 0 10 -14 208.56 10.34 0 10 14 207.50 10.34 0 10 -14 198.90 10.29 0 -10 -15 10.93 1.58 0 10 -15 12.41 1.01 0 10 -15 11.46 0.96 0 10 15 10.86 0.94 0 10 -15 10.96 0.75 0 -10 -16 14.46 1.64 0 10 -16 12.39 0.79 0 10 16 11.77 0.97 0 10 -16 11.53 0.98 0 10 -16 12.39 1.04 0 10 -17 62.16 3.18 0 10 17 61.62 3.25 0 10 -17 56.28 3.37 0 10 -17 63.93 3.25 0 10 -17 61.54 3.26 0 10 -18 11.82 0.85 0 10 18 11.36 1.04 0 10 -18 14.98 1.06 0 10 -18 13.75 1.07 0 10 -18 12.06 1.33 0 10 -19 5.18 0.60 0 10 19 4.20 0.83 0 10 -19 5.26 0.83 0 10 -20 1.58 0.55 0 10 20 2.49 0.79 0 10 -20 3.40 0.79 0 10 -21 1.07 0.52 0 10 21 0.42 0.76 0 10 -21 1.65 0.73 0 10 -22 3.87 0.58 0 10 22 2.86 0.81 0 10 -22 3.92 0.75 0 10 -23 -0.13 0.53 0 10 23 0.60 0.78 0 10 -23 0.13 0.67 0 10 24 26.63 1.65 0 10 -24 28.01 1.56 0 10 -24 28.17 1.54 0 10 -25 3.76 0.56 0 10 25 4.01 0.81 0 10 -26 4.82 0.59 0 10 26 3.64 0.82 0 10 -27 3.45 0.55 0 10 27 2.01 0.81 0 10 -28 1.07 0.52 0 -10 -28 0.44 0.52 0 10 28 1.05 0.80 0 10 -29 4.19 0.57 0 -10 -29 3.71 0.56 0 10 29 5.68 0.83 0 10 -30 0.71 0.51 0 10 30 0.46 0.77 0 -10 -30 0.71 0.48 0 -10 -31 -0.33 0.45 0 10 -31 0.22 0.49 0 -10 -32 1.42 0.43 0 10 -32 1.68 0.48 0 -10 -33 3.86 0.44 0 11 0 296.44 15.85 0 11 0 312.20 15.45 0 11 0 301.63 15.41 0 11 -1 58.93 3.84 0 11 1 58.70 3.89 0 11 1 58.22 3.11 0 11 -1 60.13 3.12 0 11 -1 57.43 3.03 0 11 1 57.79 3.03 0 11 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0.80 0 11 -16 2.06 0.83 0 11 -16 2.81 0.77 0 11 -17 7.08 1.23 0 11 17 9.41 0.93 0 11 -17 8.70 0.69 0 11 -17 9.62 0.94 0 11 -17 11.61 0.90 0 11 18 4.25 0.83 0 11 -18 5.63 0.58 0 11 -18 5.61 1.12 0 11 -18 6.87 0.83 0 11 19 1.20 0.81 0 11 -19 -0.62 1.04 0 11 -19 0.84 0.55 0 11 -20 2.82 0.54 0 11 20 1.88 0.81 0 11 -20 4.26 0.77 0 11 21 16.93 1.23 0 11 -21 17.80 1.17 0 11 -21 17.78 1.06 0 11 -22 1.20 0.68 0 11 22 1.62 0.78 0 11 -22 1.04 0.51 0 11 -23 0.41 0.64 0 11 23 0.87 0.76 0 11 -23 0.72 0.51 0 11 -24 2.36 0.61 0 11 -24 2.44 0.52 0 11 24 2.47 0.78 0 11 -25 -0.25 0.51 0 11 25 0.53 0.76 0 11 -26 0.19 0.51 0 11 26 1.86 0.77 0 11 -27 2.83 0.55 0 11 27 2.14 0.79 0 -11 -27 3.28 0.52 0 11 28 1.58 0.77 0 -11 -28 1.56 0.49 0 11 -28 2.13 0.53 0 -11 -29 9.53 0.66 0 11 -29 9.06 0.69 0 -11 -30 6.91 0.56 0 11 -30 7.76 0.61 0 -11 -31 1.46 0.39 0 -11 -32 -0.53 0.35 0 12 0 5.57 2.31 0 12 0 5.39 1.00 0 12 0 6.22 0.68 0 12 1 5.46 2.30 0 12 -1 4.11 2.25 0 12 1 3.69 0.96 0 12 -1 3.04 0.98 0 12 -1 2.92 0.63 0 12 -2 38.11 3.14 0 12 2 32.37 3.17 0 12 -2 31.20 2.02 0 12 2 33.16 2.01 0 12 -2 34.59 1.85 0 12 -3 3.80 2.33 0 12 3 0.13 2.38 0 12 -3 1.42 0.98 0 12 3 -0.14 0.95 0 12 -3 1.69 0.66 0 12 -4 163.15 8.94 0 12 4 168.19 9.04 0 12 4 176.62 8.42 0 12 -4 158.03 8.42 0 12 -4 161.09 8.35 0 12 -5 0.68 2.28 0 12 5 0.35 0.93 0 12 -5 1.15 0.68 0 12 -6 4.56 2.36 0 12 6 4.78 0.96 0 12 -6 5.19 0.75 0 12 -7 17.82 2.66 0 12 7 14.82 1.28 0 12 -7 18.47 1.16 0 12 -8 14.01 2.59 0 12 8 14.75 1.26 0 12 -8 17.10 1.10 0 12 -9 39.03 3.35 0 12 9 37.78 2.17 0 12 -9 37.55 2.08 0 12 -10 82.94 5.18 0 12 10 75.19 4.12 0 12 -10 79.80 4.07 0 12 -11 5.90 0.85 0 12 -12 176.03 8.95 0 12 -13 6.31 0.92 0 12 14 19.87 1.39 0 12 -14 22.60 1.39 0 12 15 0.70 0.80 0 12 -15 1.04 0.78 0 12 16 0.88 0.79 0 12 -16 1.64 0.78 0 12 17 8.66 0.92 0 12 -17 7.65 0.88 0 12 -17 8.98 1.21 0 12 -18 1.56 0.48 0 12 18 1.73 0.82 0 12 -18 2.05 0.75 0 12 -18 1.21 1.03 0 12 19 7.68 0.94 0 12 -19 8.04 0.66 0 12 -19 9.85 0.86 0 12 -19 6.64 1.01 0 12 20 1.97 0.84 0 12 -20 3.06 0.54 0 12 -20 4.26 0.75 0 12 21 12.65 1.07 0 12 -21 13.92 0.97 0 12 -21 12.49 0.85 0 12 -22 0.32 0.50 0 12 22 0.20 0.79 0 12 -22 2.10 0.64 0 12 -23 3.63 0.54 0 12 -23 4.16 0.64 0 12 23 2.98 0.81 0 12 -24 15.51 0.94 0 12 24 13.11 1.10 0 12 -24 13.88 0.90 0 -12 -25 1.43 0.47 0 12 25 1.52 0.77 0 12 -25 2.10 0.50 0 -12 -26 2.16 0.46 0 12 26 0.89 0.74 0 12 -26 2.02 0.49 0 -12 -27 9.26 0.62 0 12 27 8.36 0.87 0 12 -27 7.35 0.66 0 -12 -28 0.84 0.41 0 12 28 1.35 0.70 0 -12 -29 0.95 0.38 0 12 29 0.75 0.65 0 -12 -30 0.04 0.34 0 12 30 -0.24 0.55 0 13 0 60.50 3.33 0 13 0 60.91 4.29 0 13 -1 30.27 2.00 0 13 1 32.57 2.02 0 13 1 35.93 3.33 0 13 -1 32.21 3.28 0 13 -2 3.34 1.14 0 13 2 3.02 1.12 0 13 2 0.71 2.62 0 13 -2 5.71 2.58 0 13 -3 54.08 3.29 0 13 3 63.35 3.29 0 13 3 65.90 4.39 0 13 -3 68.01 4.35 0 13 -4 16.25 1.46 0 13 4 19.27 1.43 0 13 4 15.64 2.82 0 13 -4 21.07 2.75 0 13 5 2.55 1.05 0 13 -5 3.75 2.63 0 13 5 1.70 2.71 0 13 6 2.05 1.03 0 13 -6 3.64 2.56 0 13 7 18.87 1.52 0 13 -7 28.83 3.08 0 13 8 105.16 5.47 0 13 -8 105.05 6.28 0 13 9 1.90 1.00 0 13 -9 2.98 2.69 0 13 10 4.02 0.98 0 13 10 2.00 2.47 0 13 11 3.29 0.98 0 13 11 1.74 2.56 0 13 -12 1.96 0.82 0 13 12 -2.11 2.51 0 13 -13 9.76 0.96 0 13 -14 0.51 0.76 0 13 -15 1.20 0.75 0 13 -16 4.69 0.78 0 13 -16 4.12 1.13 0 13 16 3.57 0.89 0 13 -17 17.68 1.43 0 13 -17 18.75 1.22 0 13 17 19.36 1.32 0 13 -18 11.74 1.08 0 13 -18 10.39 0.90 0 13 18 9.73 1.03 0 13 -19 16.79 1.11 0 13 19 16.45 1.22 0 13 -20 20.65 1.22 0 13 20 18.09 1.33 0 13 -21 47.72 2.47 0 13 21 44.88 2.55 0 13 -22 4.20 0.61 0 -13 -22 3.67 0.50 0 13 22 3.94 0.82 0 13 -23 0.93 0.53 0 -13 -23 0.65 0.44 0 13 23 0.56 0.76 0 -13 -24 1.09 0.43 0 13 24 0.91 0.74 0 -13 -25 0.27 0.39 0 13 25 0.77 0.72 0 -13 -26 0.30 0.37 0 13 26 -0.25 0.68 0 -13 -27 1.37 0.36 0 13 27 1.30 0.65 0 -13 -28 0.03 0.32 0 13 28 0.12 0.58 0 14 0 18.15 1.50 0 14 0 17.39 2.85 0 14 -1 4.37 1.19 0 14 1 4.66 1.18 0 14 1 4.85 2.66 0 14 -1 4.19 2.67 0 14 2 26.42 1.81 0 14 2 35.62 3.30 0 14 -2 36.60 3.36 0 14 3 1.95 1.15 0 14 -3 2.60 1.17 0 14 3 2.04 2.65 0 14 4 35.10 2.16 0 14 5 22.85 1.65 0 14 6 51.73 2.90 0 14 -7 1.19 0.75 0 14 7 1.10 1.05 0 14 -8 3.82 0.77 0 14 8 3.35 0.63 0 14 8 2.44 1.04 0 14 -9 6.10 0.83 0 14 9 3.94 1.08 0 14 10 89.85 4.73 0 14 11 1.58 1.00 0 14 12 16.69 1.34 0 14 -13 8.81 0.88 0 14 -14 13.98 1.04 0 14 -15 3.93 0.72 0 14 -15 2.05 1.07 0 14 -16 8.60 1.13 0 14 -16 10.80 0.88 0 14 -17 5.14 0.71 0 14 -17 4.88 0.92 0 14 17 2.54 0.89 0 -14 -18 61.55 3.34 0 14 18 63.22 3.46 0 -14 -19 1.41 0.47 0 14 19 2.75 0.85 0 -14 -20 3.62 0.49 0 14 20 3.24 0.85 0 14 -21 1.53 0.54 0 -14 -21 0.65 0.40 0 14 21 2.16 0.79 0 14 -22 0.61 0.49 0 -14 -22 0.05 0.37 0 14 22 0.97 0.75 0 -14 -23 2.33 0.38 0 14 23 0.98 0.73 0 -14 -24 -0.08 0.34 0 14 24 0.25 0.68 0 -14 -25 0.87 0.31 0 14 25 -0.06 0.64 0 15 0 56.52 3.49 0 15 0 65.64 3.30 0 15 1 15.63 1.64 0 15 -1 15.20 1.65 0 15 1 23.68 1.28 0 15 -1 21.26 1.28 0 15 -2 5.98 1.21 0 15 2 6.34 1.23 0 15 2 7.23 0.77 0 15 -2 7.81 0.80 0 15 3 4.22 1.22 0 15 -3 4.70 0.79 0 15 4 15.80 1.45 0 15 -4 17.89 1.12 0 15 4 16.54 1.07 0 15 5 0.55 1.09 0 15 -5 1.25 0.69 0 15 6 3.05 0.60 0 15 -6 4.37 0.70 0 15 7 4.30 1.15 0 15 -7 6.28 0.78 0 15 8 -0.59 1.08 0 15 -8 2.29 0.68 0 15 9 79.07 4.27 0 15 -9 80.84 4.14 0 15 10 10.50 1.26 0 15 -10 12.84 0.93 0 15 11 8.63 1.15 0 15 12 5.01 1.04 0 15 -13 5.90 1.10 0 15 13 4.95 1.03 0 15 14 10.88 1.15 0 15 -14 12.46 1.16 0 15 -14 11.10 0.88 0 15 -15 1.50 0.61 0 15 -15 1.29 0.89 0 15 -16 1.15 0.59 0 15 -17 10.28 0.79 0 15 18 0.57 0.80 0 15 -18 1.07 0.54 0 15 19 1.78 0.80 0 15 -19 2.48 0.53 0 15 20 3.62 0.80 0 15 -20 6.17 0.57 0 15 21 4.77 0.76 0 15 -21 4.24 0.50 0 15 22 0.08 0.67 0 16 0 47.40 2.48 0 16 1 2.27 1.13 0 16 1 3.14 0.58 0 16 -1 3.83 0.59 0 16 2 15.36 0.95 0 16 -2 15.53 0.98 0 16 3 -2.01 1.15 0 16 -3 2.35 0.61 0 16 4 4.68 1.15 0 16 -4 4.01 0.66 0 16 5 1.58 1.06 0 16 5 1.40 0.48 0 16 -5 2.25 0.57 0 16 6 12.40 1.28 0 16 6 12.57 0.82 0 16 -6 14.20 0.89 0 16 7 12.90 1.30 0 16 -7 15.01 0.95 0 16 8 10.06 1.19 0 16 -8 11.53 0.82 0 16 9 -0.16 1.00 0 16 -9 2.22 0.56 0 16 10 56.69 3.16 0 16 -10 58.48 3.01 0 16 11 6.25 1.04 0 16 -11 7.87 1.08 0 16 12 4.00 0.96 0 16 -12 5.34 0.96 0 16 13 10.73 1.13 0 16 -13 14.07 1.09 0 16 14 0.62 0.89 0 16 -14 2.16 0.55 0 16 -14 2.24 0.76 0 16 15 7.39 1.00 0 16 -15 9.63 0.71 0 16 -16 16.49 1.00 0 16 -17 6.64 0.59 0 16 -18 39.98 2.09 0 17 0 27.56 1.48 0 17 -1 3.15 0.49 0 17 1 2.79 0.47 0 17 -2 2.52 0.49 0 17 2 2.38 0.45 0 17 3 18.84 0.97 0 17 -3 14.83 1.00 0 17 4 16.64 0.91 0 17 -4 15.05 0.95 0 17 5 0.86 0.91 0 17 -5 1.12 0.47 0 17 6 3.15 0.93 0 17 -6 5.59 0.53 0 17 7 2.22 0.88 0 17 -7 2.20 0.47 0 17 -8 6.02 0.96 0 17 -8 4.49 0.51 0 17 9 12.55 1.32 0 17 -9 18.72 1.08 0 17 -10 5.71 0.86 0 17 -10 5.00 0.51 0 17 11 2.42 0.86 0 17 -11 3.88 0.78 0 17 -11 3.41 0.47 0 17 12 2.63 0.84 0 17 -12 4.59 0.69 0 17 13 -0.82 0.79 0 18 0 0.52 0.34 0 18 -1 4.19 0.45 0 18 1 6.25 0.43 0 18 -2 5.53 0.49 0 18 2 7.40 0.46 0 18 -3 0.45 0.36 0 18 -4 5.13 0.76 0 18 -4 2.90 0.39 1 0 -40 0.04 0.38 1 0 -40 0.31 0.33 1 0 -39 2.02 0.38 1 0 -38 -0.31 0.39 1 0 -37 1.74 0.42 1 0 -37 1.60 0.59 1 0 -36 -0.54 0.43 1 0 -36 0.06 0.58 1 0 -35 0.29 0.44 1 0 -35 0.48 0.59 1 0 -34 1.40 0.53 1 0 -34 0.08 0.45 1 0 -34 -0.29 0.60 1 0 -33 5.82 0.65 1 0 -33 5.64 0.72 1 0 -33 6.95 0.68 1 0 -33 7.18 0.59 1 0 -32 0.63 0.63 1 0 -32 0.21 0.61 1 0 -32 0.15 0.48 1 0 -32 0.83 0.55 1 0 -31 2.21 0.66 1 0 -31 2.19 0.68 1 0 -31 1.97 0.52 1 0 -31 2.76 0.59 1 0 -30 -0.45 0.64 1 0 -30 0.63 0.57 1 0 -30 0.84 0.68 1 0 -30 0.24 0.50 1 0 -29 34.91 1.91 1 0 -29 33.07 1.88 1 0 -29 36.93 1.94 1 0 -29 34.69 1.86 1 0 -28 -0.24 0.55 1 0 -28 -0.62 0.61 1 0 -28 -0.64 0.68 1 0 -28 0.03 0.48 1 0 -27 35.62 2.01 1 0 -27 37.15 2.02 1 0 -27 42.03 2.06 1 0 -27 37.16 1.99 1 0 -26 0.45 0.49 1 0 -26 0.16 0.53 1 0 -26 0.76 0.62 1 0 -26 0.60 0.44 1 0 -25 9.81 0.71 1 0 -25 10.25 0.73 1 0 -25 11.38 0.80 1 0 -25 10.15 0.68 1 0 -24 -0.25 0.43 1 0 -24 0.09 0.44 1 0 -24 -0.18 0.54 1 0 -24 0.20 0.38 1 0 -23 10.06 0.66 1 0 -23 9.47 0.67 1 0 -23 9.07 0.73 1 0 -23 8.84 0.63 1 0 -22 1.47 0.40 1 0 -22 1.13 0.45 1 0 -22 1.04 0.45 1 0 -22 1.17 0.68 1 0 -21 61.83 3.47 1 0 -21 73.20 3.52 1 0 -21 71.87 3.48 1 0 -20 2.51 1.35 1 0 -19 155.76 8.15 1 0 -18 0.22 1.16 1 0 -17 27.74 1.85 1 0 -16 -0.01 0.94 1 0 -15 12.83 1.13 1 0 -14 0.67 0.80 1 0 -14 0.87 0.44 1 0 -13 0.79 0.76 1 0 -13 0.42 0.41 1 0 -12 3.52 0.82 1 0 -12 3.63 0.48 1 0 -11 275.19 14.18 1 0 -11 281.45 14.13 1 0 -10 0.63 0.71 1 0 -10 0.73 0.40 1 0 -9 13.58 0.81 1 0 -9 13.79 0.99 1 0 -8 0.38 0.58 1 0 -8 1.19 0.33 1 0 -7 105.35 5.78 1 0 -7 117.29 5.74 1 0 -6 0.64 0.47 1 0 -6 0.92 0.26 1 0 -5 1.42 0.40 1 0 -5 1.62 0.23 1 0 -4 0.49 0.33 1 0 -4 1.49 0.18 1 0 -3 7.11 0.46 1 0 -2 0.27 0.19 -1 0 -1 -0.21 0.10 -1 0 -2 0.72 0.18 -1 0 -3 112.17 5.71 -1 0 -3 113.08 5.71 -1 0 -4 0.14 0.33 -1 0 -4 0.43 0.35 -1 0 -5 236.55 11.99 -1 0 -5 237.18 11.98 -1 0 -6 0.88 0.47 -1 0 -6 0.57 0.50 -1 0 -7 9.27 0.77 -1 0 -7 9.57 0.62 -1 0 -8 0.52 0.37 -1 0 -8 0.11 0.64 -1 0 -9 278.48 14.48 -1 0 -9 289.66 14.44 -1 0 -10 3.23 0.79 -1 0 -10 4.20 0.50 -1 0 -11 273.48 13.66 -1 0 -11 263.54 13.71 -1 0 -12 0.24 0.43 -1 0 -12 0.13 0.76 -1 0 -13 74.57 3.97 -1 0 -13 75.13 3.87 -1 0 -14 0.22 0.84 -1 0 -14 0.25 0.45 -1 0 -15 44.23 2.50 -1 0 -15 43.29 2.31 -1 0 -16 0.12 0.52 -1 0 -17 45.70 2.45 -1 0 -18 0.54 0.61 -1 0 -20 0.72 0.43 -1 0 -20 0.58 0.52 -1 0 -21 22.92 1.18 -1 0 -21 21.89 1.23 -1 0 -21 19.33 1.17 -1 0 -22 0.23 0.44 -1 0 -22 1.06 0.45 -1 0 -22 -0.01 0.53 -1 0 -22 0.45 0.39 -1 0 -23 10.61 0.70 -1 0 -23 10.21 0.72 -1 0 -23 10.91 0.78 -1 0 -23 10.00 0.69 -1 0 -24 -0.02 0.46 -1 0 -24 0.68 0.48 -1 0 -24 0.17 0.42 -1 0 -25 1.82 0.49 -1 0 -25 1.52 0.53 -1 0 -25 0.54 0.62 -1 0 -25 0.87 0.44 -1 0 -26 0.13 0.51 -1 0 -26 -0.40 0.57 -1 0 -26 0.12 0.66 -1 0 -26 0.35 0.47 -1 0 -27 14.19 0.93 -1 0 -27 14.61 0.99 -1 0 -27 12.87 0.86 -1 0 -27 12.31 0.89 -1 0 -28 0.80 0.62 -1 0 -28 -0.49 0.55 -1 0 -28 -0.82 0.69 -1 0 -28 -0.36 0.51 -1 0 -29 4.91 0.66 -1 0 -29 5.59 0.72 -1 0 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-9 0.29 0.32 37 4 -9 -0.32 0.34 -37 4 9 -0.05 0.20 -37 -4 9 0.12 0.20 37 4 -9 0.40 0.37 37 -4 -8 0.88 0.32 37 4 -8 0.78 0.33 -37 4 8 0.57 0.20 -37 -4 8 0.75 0.20 37 4 -8 0.32 0.37 37 -4 -7 0.33 0.30 37 4 -7 0.12 0.31 -37 -4 7 0.35 0.19 -37 4 7 0.08 0.19 37 4 -7 0.57 0.37 37 -4 -6 0.45 0.29 37 4 -6 -0.40 0.30 -37 4 6 0.06 0.19 -37 -4 6 0.12 0.19 37 4 -6 0.71 0.36 38 0 -10 0.37 0.31 38 0 -9 -0.03 0.31 38 0 -8 0.45 0.30 38 0 -7 0.23 0.29 0 0 0 0.00 0.00 TITL 2022NCS7001a_RC2 in P2/n REM P2/n (#13 in standard setting) CELL 1.54184 31.567215 15.018271 34.364393 90.0000 102.0088 90.0000 ZERR 8.00 0.000594 0.000220 0.000526 0.0000 0.0016 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 0.06 0.13 0.21 TREF HKLF 4 END _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 47191 _olex2_date_sample_data_collection 2022-01-20 _olex2_date_sample_submission 2022-01-20 _olex2_submission_original_sample_id 50_10_24a _olex2_submission_special_instructions 'No special instructions were received' _oxdiff_exptl_absorpt_empirical_details ; Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling - Detector area scaling - B-factor correction ; _oxdiff_exptl_absorpt_empirical_full_max 3.108 _oxdiff_exptl_absorpt_empirical_full_min 0.454 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 I401 I 1.1203(3) -0.3948(7) 0.2664(3) 0.112(2) Uani 0.4095 1 d D . P A 2 I306 I 0.91392(9) 0.9943(2) 0.65043(16) 0.0805(12) Uani 0.58(2) 1 d D . P B 1 I402 I 1.06189(11) -0.4608(3) 0.37307(16) 0.0838(9) Uani 0.4095 1 d D . P A 2 I412 I 0.3860(6) -0.4858(6) 0.6391(5) 0.176(7) Uani 0.3307 1 d D . P C 2 I303 I 0.79274(19) 0.0173(4) 0.49026(14) 0.0613(8) Uani 0.4057 1 d D . P D 1 I310 I 0.22370(6) 0.46316(11) 0.40036(7) 0.0883(8) Uani 0.641(9) 1 d D . P E 1 I309 I 0.32864(7) 0.46407(14) 0.50734(5) 0.0918(9) Uani 0.641(9) 1 d D . P E 1 I307 I 0.64095(11) 0.8948(3) 0.27231(12) 0.0959(8) Uani 0.678(13) 1 d D . P F 1 I304 I 0.6985(2) 0.0964(5) 0.3799(2) 0.096(2) Uani 0.4057 1 d D . P D 1 I411 I 0.4994(4) -0.3435(14) 0.6001(3) 0.225(8) Uani 0.3307 1 d D . P C 2 I305 I 1.01415(12) 0.8353(4) 0.60425(15) 0.1014(13) Uani 0.58(2) 1 d D . P B 1 I308 I 0.56840(8) 0.99532(17) 0.36425(16) 0.1001(12) Uani 0.678(13) 1 d D . P F 1 Zn41 Zn 1.0897(2) -0.3519(5) 0.3267(3) 0.065(3) Uani 0.4095 1 d D . P A 2 Zn46 Zn 0.4259(5) -0.3487(9) 0.6210(4) 0.100(6) Uani 0.3307 1 d D . P C 2 Zn33 Zn 0.94595(17) 0.8488(4) 0.63149(17) 0.0638(15) Uani 0.58(2) 1 d D . P B 1 Zn35 Zn 0.29549(8) 0.40446(19) 0.43893(8) 0.0632(10) Uani 0.641(9) 1 d D . P E 1 Zn34 Zn 0.60517(16) 0.8743(3) 0.33067(17) 0.0734(11) Uani 0.678(13) 1 d D . P F 1 Zn32 Zn 0.7718(3) 0.1137(5) 0.4287(2) 0.061(2) Uani 0.4057 1 d D . P D 1 N322 N 0.2701(2) -0.1891(4) 0.46120(19) 0.0527(15) Uani 1 1 d . . . . . N320 N 0.3105(2) -0.0570(4) 0.47807(19) 0.0582(16) Uani 1 1 d . . . . . N315 N 0.4829(2) 0.4846(4) 0.2789(2) 0.0585(16) Uani 1 1 d . . . . . N301 N 1.0426(2) -0.2562(5) 0.3130(2) 0.068(2) Uani 1 1 d D . . . . N303 N 0.9627(2) 0.0240(5) 0.2712(2) 0.0588(16) Uani 1 1 d . . . . . N321 N 0.2511(2) -0.0584(4) 0.42322(18) 0.0520(14) Uani 1 1 d . . . . . N314 N 0.4520(3) 0.5340(5) 0.3326(2) 0.0668(19) Uani 1 1 d . . . . . N316 N 0.4270(2) 0.4014(5) 0.2985(2) 0.0610(17) Uani 1 1 d . . . . . N310 N 0.7764(3) 0.7018(5) 0.4789(2) 0.0672(19) Uani 1 1 d . . . . . N302 N 0.9326(3) -0.0241(5) 0.3250(2) 0.0642(18) Uani 1 1 d . . . . . N319 N 0.2913(3) 0.2650(5) 0.4408(2) 0.072(2) Uani 1 1 d D . . . . N309 N 0.8118(3) 0.5638(5) 0.4950(2) 0.070(2) Uani 1 1 d . . . . . N317 N 0.4552(3) 0.2328(5) 0.1810(2) 0.070(2) Uani 1 1 d . . . . . N308 N 0.7547(3) 0.5756(5) 0.4386(2) 0.0686(19) Uani 1 1 d . . . . . N307 N 0.7805(3) 0.2487(5) 0.4437(3) 0.076(2) Uani 1 1 d D . . . . N323 N 0.1394(2) -0.2835(4) 0.3616(2) 0.072(2) Uani 1 1 d . . . . . N313 N 0.5591(3) 0.7736(6) 0.3192(3) 0.081(2) Uani 1 1 d D . . . . N305 N 0.9323(3) 0.2660(5) 0.1697(2) 0.069(2) Uani 1 1 d D . . . . N304 N 0.9060(3) 0.1055(5) 0.2898(2) 0.074(2) Uani 1 1 d . . . . . N324 N 0.3853(3) -0.2802(5) 0.5774(2) 0.077(2) Uani 1 1 d D . . . . N318 N 0.3401(3) 0.4216(5) 0.4036(3) 0.077(2) Uani 1 1 d D . . . . C303 C 0.9869(3) -0.1138(5) 0.3037(2) 0.059(2) Uani 1 1 d . . . . . N312 N 0.6497(3) 0.8065(5) 0.3747(3) 0.082(2) Uani 1 1 d D . . . . N311 N 0.8984(3) 0.7819(5) 0.5915(2) 0.083(2) Uani 1 1 d D . . . . C342 C 0.4788(3) 0.5418(6) 0.3077(3) 0.064(2) Uani 1 1 d . . . . . C362 C 0.3027(3) -0.1428(5) 0.4833(2) 0.0528(17) Uani 1 1 d . . . . . C306 C 0.9587(3) -0.0328(5) 0.3002(2) 0.0577(19) Uani 1 1 d . . . . . C345 C 0.4559(3) 0.3505(5) 0.2428(2) 0.061(2) Uani 1 1 d . . . . . C357 C 0.2867(3) 0.0814(5) 0.4451(2) 0.0558(18) Uani 1 1 d . . . . . C339 C 0.5058(3) 0.6240(5) 0.3107(3) 0.066(2) Uani 1 1 d . . . . . C361 C 0.2459(3) -0.1432(5) 0.4316(2) 0.0520(17) Uani 1 1 d . . . . . C302 C 1.0094(3) -0.1354(6) 0.2751(3) 0.064(2) Uani 1 1 d . . . . . H302 H 1.005798 -0.100845 0.251480 0.077 Uiso 1 1 calc R U . . . C363 C 0.2088(3) -0.1930(5) 0.4066(2) 0.0564(19) Uani 1 1 d . . . . . C343 C 0.4551(3) 0.4141(5) 0.2756(2) 0.059(2) Uani 1 1 d . . . . . C370 C 0.3318(3) -0.1912(5) 0.5154(2) 0.061(2) Uani 1 1 d . . . . . C307 C 0.9340(3) 0.0930(6) 0.2669(3) 0.064(2) Uani 1 1 d . . . . . C360 C 0.2826(3) -0.0172(5) 0.4491(2) 0.0545(18) Uani 1 1 d . . . . . C326 C 0.7515(3) 0.6611(5) 0.4484(3) 0.066(2) Uani 1 1 d . . . . . C325 C 0.8066(3) 0.6502(6) 0.5004(3) 0.068(2) Uani 1 1 d . . . . . C309 C 0.9343(3) 0.1533(6) 0.2342(3) 0.064(2) Uani 1 1 d D . . . . C348 C 0.4321(3) 0.2174(7) 0.2082(3) 0.079(3) Uani 1 1 d . . . . . H348 H 0.415008 0.164872 0.205991 0.095 Uiso 1 1 calc R U . . . C355 C 0.2675(3) 0.2190(6) 0.4116(3) 0.067(2) Uani 1 1 d . . . . . H355 H 0.252154 0.250202 0.388984 0.080 Uiso 1 1 calc R U . . . N306 N 0.8205(4) 0.0945(6) 0.3965(3) 0.094(3) Uani 1 1 d D . . . . O2A O 0.2545(4) 0.0302(7) 0.1849(3) 0.090(3) Uani 0.7115 1 d D U P . . O3A O 0.3908(3) 0.0746(7) 0.2661(3) 0.083(3) Uani 0.7115 1 d D U P . . C356 C 0.2638(3) 0.1272(5) 0.4125(3) 0.064(2) Uani 1 1 d . . . . . H356 H 0.245997 0.096278 0.391065 0.077 Uiso 1 1 calc R U . . . C338 C 0.5319(3) 0.6415(6) 0.2844(3) 0.073(3) Uani 1 1 d . . . . . H338 H 0.532037 0.603145 0.262415 0.088 Uiso 1 1 calc R U . . . C301 C 1.0372(3) -0.2065(6) 0.2803(3) 0.065(2) Uani 1 1 d . . . . . H301 H 1.052763 -0.220556 0.260292 0.077 Uiso 1 1 calc R U . . . C334 C 0.7162(3) 0.7136(6) 0.4223(3) 0.068(2) Uani 1 1 d . . . . . C372 C 0.3498(3) -0.3185(6) 0.5569(3) 0.071(3) Uani 1 1 d . . . . . H372 H 0.342547 -0.376607 0.564193 0.085 Uiso 1 1 calc R U . . . C352 C 0.3967(3) 0.4475(6) 0.3535(3) 0.066(2) Uani 1 1 d . . . . . C349 C 0.4317(3) 0.2743(7) 0.2398(3) 0.074(2) Uani 1 1 d . . . . . H349 H 0.414915 0.260703 0.259018 0.089 Uiso 1 1 calc R U . . . C367 C 0.2007(3) -0.2804(6) 0.4147(3) 0.078(3) Uani 1 1 d . . . . . H367 H 0.219141 -0.310929 0.435900 0.094 Uiso 1 1 calc R U . . . C344 C 0.4271(3) 0.4618(6) 0.3267(2) 0.064(2) Uani 1 1 d . . . . . C324 C 0.7840(3) 0.5291(5) 0.4642(3) 0.064(2) Uani 1 1 d . . . . . C364 C 0.1815(3) -0.1505(6) 0.3757(3) 0.075(3) Uani 1 1 d . . . . . H364 H 0.186105 -0.089854 0.369990 0.090 Uiso 1 1 calc R U . . . C366 C 0.1661(3) -0.3228(6) 0.3919(3) 0.080(3) Uani 1 1 d . . . . . H366 H 0.160756 -0.382961 0.397930 0.096 Uiso 1 1 calc R U . . . C359 C 0.3138(4) 0.2212(6) 0.4719(3) 0.081(3) Uani 1 1 d . . . . . H359 H 0.331325 0.253992 0.492885 0.097 Uiso 1 1 calc R U . . . C335 C 0.7097(3) 0.8016(6) 0.4293(3) 0.079(3) Uani 1 1 d . . . . . H335 H 0.727921 0.831958 0.450668 0.095 Uiso 1 1 calc R U . . . C365 C 0.1472(3) -0.1976(6) 0.3531(3) 0.080(3) Uani 1 1 d . . . . . H365 H 0.128798 -0.169137 0.331265 0.096 Uiso 1 1 calc R U . . . C327 C 0.8379(3) 0.6957(6) 0.5330(3) 0.076(3) Uani 1 1 d . . . . . C321 C 0.7838(3) 0.4323(6) 0.4571(3) 0.069(2) Uani 1 1 d . . . . . C369 C 0.3684(4) -0.1503(6) 0.5379(3) 0.087(4) Uani 1 1 d . . . . . H369 H 0.375423 -0.090763 0.532395 0.105 Uiso 1 1 calc R U . . . C358 C 0.3124(4) 0.1302(6) 0.4747(3) 0.077(3) Uani 1 1 d . . . . . H358 H 0.329343 0.100869 0.497147 0.093 Uiso 1 1 calc R U . . . C304 C 0.9911(4) -0.1684(7) 0.3365(3) 0.082(3) Uani 1 1 d . . . . . H304 H 0.974582 -0.157558 0.356116 0.098 Uiso 1 1 calc R U . . . C308 C 0.9066(4) 0.0471(6) 0.3189(3) 0.071(2) Uani 1 1 d . . . . . C316 C 0.8772(4) 0.0624(7) 0.3463(3) 0.079(3) Uani 1 1 d . . . . . C310 C 0.9673(4) 0.1605(8) 0.2162(4) 0.091(3) Uani 1 1 d . . . . . H310 H 0.992753 0.126470 0.225615 0.109 Uiso 1 1 calc R U . . . C371 C 0.3229(3) -0.2771(6) 0.5252(2) 0.068(2) Uani 1 1 d . . . . . H371 H 0.298527 -0.307619 0.510248 0.082 Uiso 1 1 calc R U . . . C331 C 0.8344(4) 0.7847(6) 0.5410(3) 0.083(3) Uani 1 1 d . . . . . H331 H 0.811282 0.818288 0.525691 0.100 Uiso 1 1 calc R U . . . C337 C 0.5587(3) 0.7180(7) 0.2905(3) 0.078(3) Uani 1 1 d . . . . . H337 H 0.577367 0.728943 0.272636 0.094 Uiso 1 1 calc R U . . . C336 C 0.6762(3) 0.8457(6) 0.4044(3) 0.080(3) Uani 1 1 d . . . . . H336 H 0.672041 0.907197 0.408929 0.096 Uiso 1 1 calc R U . . . C328 C 0.8714(4) 0.6472(7) 0.5558(4) 0.091(4) Uani 1 1 d . . . . . H328 H 0.874072 0.584891 0.552223 0.110 Uiso 1 1 calc R U . . . C346 C 0.4824(4) 0.3629(7) 0.2167(3) 0.085(3) Uani 1 1 d . . . . . H346 H 0.502063 0.411516 0.219943 0.102 Uiso 1 1 calc R U . . . C319 C 0.8057(4) 0.2807(6) 0.4755(4) 0.086(3) Uani 1 1 d . . . . . H319 H 0.823199 0.240929 0.493475 0.103 Uiso 1 1 calc R U . . . C330 C 0.8632(4) 0.8254(7) 0.5701(3) 0.086(3) Uani 1 1 d . . . . . H330 H 0.858866 0.886206 0.575917 0.103 Uiso 1 1 calc R U . . . C347 C 0.4804(4) 0.3031(7) 0.1851(3) 0.085(3) Uani 1 1 d . . . . . H347 H 0.497818 0.313758 0.166044 0.102 Uiso 1 1 calc R U . . . C323 C 0.7576(4) 0.3037(7) 0.4177(3) 0.092(3) Uani 1 1 d . . . . . H323 H 0.739685 0.280049 0.394340 0.110 Uiso 1 1 calc R U . . . O1A O 0.2907(3) 0.2401(8) 0.3070(3) 0.099(3) Uani 0.7115 1 d D U P . . H1A H 0.271394 0.267585 0.290929 0.148 Uiso 0.7115 1 calc R U P . . C322 C 0.7589(4) 0.3946(6) 0.4234(3) 0.087(3) Uani 1 1 d . . . . . H322 H 0.742327 0.432067 0.403690 0.105 Uiso 1 1 calc R U . . . C353 C 0.3613(5) 0.3936(8) 0.3427(4) 0.096(4) Uani 1 1 d . . . . . H353 H 0.355230 0.364552 0.317615 0.116 Uiso 1 1 calc R U . . . C329 C 0.9012(4) 0.6941(7) 0.5842(4) 0.096(4) Uani 1 1 d . . . . . H329 H 0.925000 0.662084 0.599316 0.115 Uiso 1 1 calc R U . . . C368 C 0.3942(4) -0.1974(7) 0.5682(3) 0.099(4) Uani 1 1 d . . . . . H368 H 0.419408 -0.169531 0.583087 0.119 Uiso 1 1 calc R U . . . C320 C 0.8078(4) 0.3731(6) 0.4841(3) 0.082(3) Uani 1 1 d . . . . . H320 H 0.825434 0.394347 0.508098 0.098 Uiso 1 1 calc R U . . . C354 C 0.3344(5) 0.3826(8) 0.3696(4) 0.099(4) Uani 1 1 d . . . . . H354 H 0.310216 0.343774 0.362511 0.119 Uiso 1 1 calc R U . . . C311 C 0.9656(4) 0.2180(8) 0.1832(4) 0.095(4) Uani 1 1 d . . . . . H311 H 0.989746 0.221010 0.170773 0.114 Uiso 1 1 calc R U . . . C333 C 0.6891(5) 0.6707(7) 0.3919(4) 0.122(6) Uani 1 1 d . . . . . H333 H 0.692530 0.609463 0.386297 0.146 Uiso 1 1 calc R U . . . C315 C 0.8820(5) 0.0209(8) 0.3821(4) 0.099(4) Uani 1 1 d . . . . . H315 H 0.904549 -0.021447 0.389970 0.119 Uiso 1 1 calc R U . . . C305 C 1.0195(4) -0.2385(8) 0.3405(4) 0.094(4) Uani 1 1 d . . . . . H305 H 1.022762 -0.275442 0.363379 0.113 Uiso 1 1 calc R U . . . C7A C 0.3232(4) 0.0478(7) 0.2262(4) 0.070(3) Uani 0.7115 1 d D U P . . C350 C 0.3748(4) 0.4725(9) 0.4141(4) 0.092(3) Uani 1 1 d . . . . . H350 H 0.380072 0.499502 0.439680 0.110 Uiso 1 1 calc R U . . . C332 C 0.6563(5) 0.7222(8) 0.3698(4) 0.124(6) Uani 1 1 d . . . . . H332 H 0.636634 0.693063 0.349024 0.148 Uiso 1 1 calc R U . . . C340 C 0.5043(5) 0.6847(8) 0.3400(4) 0.102(4) Uani 1 1 d . . . . . H340 H 0.483837 0.679050 0.356599 0.123 Uiso 1 1 calc R U . . . C341 C 0.5343(6) 0.7564(9) 0.3448(5) 0.121(5) Uani 1 1 d . . . . . H341 H 0.536521 0.793693 0.367461 0.145 Uiso 1 1 calc R U . . . C351 C 0.4026(4) 0.4878(9) 0.3905(3) 0.094(3) Uani 1 1 d . . . . . H351 H 0.426602 0.526298 0.399122 0.112 Uiso 1 1 calc R U . . . C318 C 0.8162(6) 0.1375(10) 0.3628(5) 0.122(6) Uani 1 1 d . . . . . H318 H 0.793834 0.180722 0.356399 0.146 Uiso 1 1 calc R U . . . C8A C 0.2895(5) -0.0095(7) 0.2089(4) 0.082(4) Uani 0.7115 1 d D U P . . C12A C 0.3602(5) 0.0139(8) 0.2512(4) 0.078(4) Uani 0.7115 1 d D U P . . C317 C 0.8430(5) 0.1225(10) 0.3360(4) 0.110(5) Uani 1 1 d . . . . . H317 H 0.838091 0.152675 0.311129 0.132 Uiso 1 1 calc R U . . . C2A C 0.3237(3) 0.2636(6) 0.1691(2) 0.083(4) Uani 0.7115 1 d G U P . . H2A H 0.327124 0.282052 0.143520 0.100 Uiso 0.7115 1 calc R U P . . C1A C 0.3176(3) 0.3265(4) 0.1971(3) 0.088(5) Uani 0.7115 1 d G U P . . H1AA H 0.316809 0.388066 0.190582 0.105 Uiso 0.7115 1 calc R U P . . C6A C 0.3126(3) 0.2995(5) 0.2346(3) 0.090(5) Uani 0.7115 1 d DG U P . . H6A H 0.308449 0.342495 0.253665 0.108 Uiso 0.7115 1 calc R U P . . C5A C 0.3138(3) 0.2094(5) 0.2441(2) 0.080(4) Uani 0.7115 1 d DG U P . . C4A C 0.3199(3) 0.1464(4) 0.2161(2) 0.068(3) Uani 0.7115 1 d DG U P . . C3A C 0.3249(3) 0.1735(5) 0.1786(2) 0.070(3) Uani 0.7115 1 d G U P . . H3A H 0.329078 0.130463 0.159543 0.084 Uiso 0.7115 1 calc R U P . . C314 C 0.8546(6) 0.0402(10) 0.4065(4) 0.113(5) Uani 1 1 d . . . . . H314 H 0.859873 0.013621 0.432099 0.136 Uiso 1 1 calc R U . . . C11A C 0.3634(6) -0.0779(8) 0.2582(5) 0.096(5) Uani 0.7115 1 d D U P . . H11A H 0.388848 -0.101655 0.274661 0.115 Uiso 0.7115 1 calc R U P . . C10A C 0.3303(6) -0.1338(10) 0.2416(5) 0.106(6) Uani 0.7115 1 d D U P . . H10A H 0.332855 -0.195948 0.246845 0.127 Uiso 0.7115 1 calc R U P . . C9A C 0.2934(7) -0.1005(8) 0.2173(4) 0.101(6) Uani 0.7115 1 d D U P . . H9A H 0.270432 -0.139742 0.206249 0.121 Uiso 0.7115 1 calc R U P . . C14A C 0.2164(7) -0.0233(13) 0.1703(5) 0.115(7) Uani 0.7115 1 d D U P . . H14A H 0.210309 -0.024000 0.141106 0.172 Uiso 0.7115 1 calc . U P . . H14B H 0.191610 0.002186 0.179430 0.172 Uiso 0.7115 1 calc . U P . . H14C H 0.221455 -0.084235 0.180323 0.172 Uiso 0.7115 1 calc . U P . . C313 C 0.9218(14) 0.2450(16) 0.2358(8) 0.094(9) Uani 0.323(19) 1 d D U P G 1 H313 H 0.914409 0.268997 0.259126 0.113 Uiso 0.323(19) 1 calc R U P G 1 C13A C 0.3115(7) 0.1795(10) 0.2860(4) 0.100(5) Uani 0.7115 1 d D U P . . H13A H 0.296067 0.121850 0.284254 0.120 Uiso 0.7115 1 calc R U P . . H13B H 0.341354 0.169598 0.301308 0.120 Uiso 0.7115 1 calc R U P . . C312 C 0.9209(16) 0.2965(19) 0.2031(8) 0.103(10) Uani 0.323(19) 1 d D U P G 1 H312 H 0.911813 0.356645 0.203765 0.124 Uiso 0.323(19) 1 calc R U P G 1 C15A C 0.4296(6) 0.0401(15) 0.2915(8) 0.142(9) Uani 0.7115 1 d D U P . . H15A H 0.448803 0.015987 0.275110 0.214 Uiso 0.7115 1 calc . U P . . H15B H 0.421796 -0.007224 0.308380 0.214 Uiso 0.7115 1 calc . U P . . H15C H 0.444412 0.088129 0.308317 0.214 Uiso 0.7115 1 calc . U P . . I406 I 0.9179(3) 0.9910(4) 0.6395(5) 0.145(3) Uani 0.42(2) 1 d D . P B 2 Zn43 Zn 0.9503(4) 0.8408(8) 0.6287(3) 0.118(5) Uani 0.42(2) 1 d D . P B 2 I405 I 1.0160(3) 0.8175(11) 0.5995(4) 0.167(4) Uani 0.42(2) 1 d D . P B 2 I302 I 1.06620(13) -0.4780(2) 0.36547(15) 0.158(2) Uani 0.5697 1 d D . P A 1 Zn31 Zn 1.0909(2) -0.3564(4) 0.3243(2) 0.093(3) Uani 0.5697 1 d D . P A 1 I301 I 1.11680(14) -0.3847(5) 0.2613(2) 0.0992(15) Uani 0.5697 1 d D . P A 1 I408 I 0.56328(17) 0.9746(5) 0.3862(5) 0.128(3) Uani 0.322(13) 1 d D . P F 2 Zn44 Zn 0.5987(4) 0.8747(8) 0.3420(4) 0.092(4) Uani 0.322(13) 1 d D . P F 2 I407 I 0.6277(4) 0.9132(6) 0.2817(3) 0.111(2) Uani 0.322(13) 1 d D . P F 2 I312 I 0.3951(2) -0.4940(4) 0.63444(16) 0.0792(10) Uani 0.3811 1 d D . P C 1 Zn36 Zn 0.4291(3) -0.3451(9) 0.6217(4) 0.067(3) Uani 0.3811 1 d D . P C 1 I311 I 0.5019(3) -0.3275(5) 0.6008(2) 0.0885(13) Uani 0.3811 1 d D . P C 1 I404 I 0.70210(18) 0.0923(4) 0.3898(2) 0.0841(18) Uani 0.3611 1 d D . P D 2 Zn42 Zn 0.7776(4) 0.1138(8) 0.4335(4) 0.094(6) Uani 0.3611 1 d D . P D 2 I403 I 0.8052(2) 0.0256(5) 0.4956(2) 0.095(3) Uani 0.3611 1 d D . P D 2 I410 I 0.2203(3) 0.4526(4) 0.4069(3) 0.267(7) Uani 0.359(9) 1 d D . P E 2 I409 I 0.3300(4) 0.4560(5) 0.5065(3) 0.316(10) Uani 0.359(9) 1 d D . P E 2 Zn45 Zn 0.2950(4) 0.4004(6) 0.4392(3) 0.193(8) Uani 0.359(9) 1 d D . P E 2 I512 I 0.4013(8) -0.4911(8) 0.6368(5) 0.214(9) Uani 0.2882 1 d . . P C 3 I511 I 0.4982(6) -0.3437(12) 0.5962(3) 0.157(8) Uani 0.2882 1 d . . P C 3 Zn56 Zn 0.4322(9) -0.3494(13) 0.6200(4) 0.098(8) Uani 0.2882 1 d . . P C 3 I503 I 0.8300(4) 0.0393(7) 0.5109(4) 0.184(7) Uani 0.2211 1 d D . P D 3 I504 I 0.7201(4) 0.0598(5) 0.4083(4) 0.189(5) Uani 0.2211 1 d D . P D 3 Zn52 Zn 0.7937(11) 0.1073(18) 0.4425(11) 0.176(15) Uani 0.2211 1 d D . P D 3 I501 I 1.1065(12) -0.439(3) 0.2903(10) 0.080 Uiso 0.0208 1 d D U P A 3 I502 I 1.0527(12) -0.457(2) 0.4043(11) 0.080 Uiso 0.0208 1 d D U P A 3 Zn51 Zn 1.078(3) -0.376(3) 0.3478(16) 0.080 Uiso 0.0208 1 d D U P A 3 I604 I 0.7392(19) 0.038(5) 0.4392(18) 0.080 Uiso 0.0121 1 d D U P D 4 I603 I 0.873(2) 0.075(5) 0.5255(17) 0.080 Uiso 0.0121 1 d D U P D 4 Zn62 Zn 0.810(3) 0.110(9) 0.465(4) 0.080 Uiso 0.0121 1 d D U P D 4 C4B C 0.7333(12) 0.2407(17) 0.2618(10) 0.103(9) Uani 0.1787 1 d DG U P H -1 C3B C 0.7221(14) 0.166(2) 0.2814(9) 0.106(12) Uani 0.1787 1 d DG U P H -1 H3B H 0.704424 0.172286 0.300527 0.127 Uiso 0.1787 1 calc R U P H -1 C2B C 0.7367(17) 0.0823(18) 0.2730(10) 0.094(11) Uani 0.1787 1 d G U P H -1 H2B H 0.729025 0.031344 0.286412 0.113 Uiso 0.1787 1 calc R U P H -1 C1B C 0.7625(17) 0.0732(18) 0.2451(10) 0.096(12) Uani 0.1787 1 d G U P H -1 H1B H 0.772487 0.015995 0.239341 0.115 Uiso 0.1787 1 calc R U P H -1 C6B C 0.7737(13) 0.148(2) 0.2255(9) 0.095(10) Uani 0.1787 1 d DG U P H -1 H6B H 0.791349 0.141589 0.206384 0.114 Uiso 0.1787 1 calc R U P H -1 C5B C 0.7591(11) 0.2315(19) 0.2339(9) 0.095(9) Uani 0.1787 1 d DG U P H -1 O3B O 0.7874(13) 0.334(3) 0.3219(12) 0.115(12) Uani 0.1787 1 d D U P H -1 O2B O 0.6605(13) 0.315(3) 0.2256(12) 0.118(13) Uani 0.1787 1 d D U P H -1 C7B C 0.7219(10) 0.3306(19) 0.2740(9) 0.123(11) Uani 0.1787 1 d DG U P H -1 C12B C 0.7503(11) 0.377(2) 0.3035(9) 0.106(11) Uani 0.1787 1 d DG U P H -1 C11B C 0.7397(15) 0.462(2) 0.3144(10) 0.112(12) Uani 0.1787 1 d G U P H -1 H11B H 0.759120 0.493335 0.334565 0.135 Uiso 0.1787 1 calc R U P H -1 C10B C 0.7008(17) 0.501(2) 0.2958(14) 0.129(15) Uani 0.1787 1 d G U P H -1 H10B H 0.693597 0.558714 0.303214 0.154 Uiso 0.1787 1 calc R U P H -1 C9B C 0.6724(13) 0.454(3) 0.2663(13) 0.129(15) Uani 0.1787 1 d G U P H -1 H9B H 0.645849 0.481001 0.253559 0.155 Uiso 0.1787 1 calc R U P H -1 C8B C 0.6830(10) 0.369(2) 0.2554(10) 0.122(13) Uani 0.1787 1 d DG U P H -1 C14B C 0.6204(19) 0.350(5) 0.204(2) 0.13(2) Uani 0.1787 1 d D U P H -1 H14D H 0.620628 0.348721 0.175077 0.195 Uiso 0.1787 1 calc . U P I -1 H14E H 0.616735 0.411049 0.211944 0.195 Uiso 0.1787 1 calc . U P J -1 H14F H 0.596417 0.313026 0.208557 0.195 Uiso 0.1787 1 calc . U P K -1 C819 C 0.6321(19) 0.594(3) 0.2447(16) 0.120(16) Uani 0.1865 1 d D U P L -2 H81A H 0.617561 0.603215 0.267359 0.144 Uiso 0.1865 1 calc R U P L -2 H81B H 0.657933 0.633396 0.249161 0.144 Uiso 0.1865 1 calc R U P L -2 C824 C 0.6470(16) 0.497(3) 0.2448(17) 0.125(16) Uani 0.1865 1 d D U P L -2 H82A H 0.661432 0.480271 0.272152 0.150 Uiso 0.1865 1 calc R U P L -2 H82B H 0.668487 0.491837 0.227633 0.150 Uiso 0.1865 1 calc R U P L -2 C823 C 0.609(2) 0.433(3) 0.2298(18) 0.131(17) Uani 0.1865 1 d D U P L -2 H82C H 0.589973 0.431948 0.249139 0.158 Uiso 0.1865 1 calc R U P L -2 H82D H 0.620666 0.372588 0.227826 0.158 Uiso 0.1865 1 calc R U P L -2 C822 C 0.5829(19) 0.462(3) 0.1888(16) 0.134(17) Uani 0.1865 1 d D U P L -2 H82E H 0.601676 0.460926 0.169036 0.161 Uiso 0.1865 1 calc R U P L -2 H82F H 0.558710 0.419948 0.179962 0.161 Uiso 0.1865 1 calc R U P L -2 C821 C 0.5649(16) 0.557(4) 0.1913(17) 0.131(17) Uani 0.1865 1 d D U P L -2 H82G H 0.548892 0.575070 0.164615 0.157 Uiso 0.1865 1 calc R U P L -2 H82H H 0.544263 0.556283 0.209419 0.157 Uiso 0.1865 1 calc R U P L -2 C820 C 0.601(2) 0.624(3) 0.2065(18) 0.131(17) Uani 0.1865 1 d D U P L -2 H82I H 0.618034 0.633033 0.185530 0.158 Uiso 0.1865 1 calc R U P L -2 H82J H 0.588032 0.681392 0.211277 0.158 Uiso 0.1865 1 calc R U P L -2 C811 C 0.5275(9) 0.361(2) 0.5238(12) 0.080 Uiso 0.2373 1 d D U P . . H81C H 0.545811 0.364206 0.550964 0.096 Uiso 0.2373 1 calc R U P . . H81D H 0.546000 0.373484 0.504446 0.096 Uiso 0.2373 1 calc R U P . . C812 C 0.5073(11) 0.2679(19) 0.5164(10) 0.080 Uiso 0.2373 1 d D U P . . H81E H 0.488267 0.265558 0.489542 0.096 Uiso 0.2373 1 calc R U P . . H81F H 0.530369 0.222749 0.517553 0.096 Uiso 0.2373 1 calc R U P . . C807 C 0.4808(11) 0.2475(18) 0.5479(11) 0.080 Uiso 0.2373 1 d D U P . . H80A H 0.499773 0.250843 0.574777 0.096 Uiso 0.2373 1 calc R U P . . H80B H 0.468863 0.186483 0.544040 0.096 Uiso 0.2373 1 calc R U P . . C808 C 0.4438(9) 0.3151(19) 0.5447(12) 0.080 Uiso 0.2373 1 d D U P . . H80C H 0.423525 0.308145 0.518661 0.096 Uiso 0.2373 1 calc R U P . . H80D H 0.427514 0.303688 0.565894 0.096 Uiso 0.2373 1 calc R U P . . C809 C 0.4617(11) 0.4101(18) 0.5486(11) 0.080 Uiso 0.2373 1 d D U P . . H80E H 0.437207 0.452706 0.543868 0.096 Uiso 0.2373 1 calc R U P . . H80F H 0.478305 0.419293 0.576057 0.096 Uiso 0.2373 1 calc R U P . . C810 C 0.4909(11) 0.4292(19) 0.5193(11) 0.080 Uiso 0.2373 1 d D U P . . H81G H 0.503330 0.489710 0.524191 0.096 Uiso 0.2373 1 calc R U P . . H81H H 0.473563 0.427236 0.491784 0.096 Uiso 0.2373 1 calc R U P . . C816 C 0.9142(17) 0.212(3) 0.5451(12) 0.121(14) Uani 0.2039 1 d D U P M 1 H81I H 0.922523 0.262289 0.563609 0.145 Uiso 0.2039 1 calc R U P M 1 H81J H 0.883382 0.197615 0.544208 0.145 Uiso 0.2039 1 calc R U P M 1 C815 C 0.9423(18) 0.131(3) 0.5601(9) 0.125(14) Uani 0.2039 1 d D U P M 1 H81K H 0.937243 0.112753 0.586537 0.150 Uiso 0.2039 1 calc R U P M 1 H81L H 0.973246 0.146720 0.563343 0.150 Uiso 0.2039 1 calc R U P M 1 C814 C 0.9322(19) 0.052(3) 0.5314(11) 0.119(14) Uani 0.2039 1 d D U P M 1 H81M H 0.902032 0.031670 0.530047 0.143 Uiso 0.2039 1 calc R U P M 1 H81N H 0.951756 0.001390 0.541426 0.143 Uiso 0.2039 1 calc R U P M 1 C813 C 0.9380(17) 0.078(3) 0.4896(10) 0.117(14) Uani 0.2039 1 d D U P M 1 H81O H 0.929816 0.027235 0.471140 0.141 Uiso 0.2039 1 calc R U P M 1 H81P H 0.968726 0.092557 0.490450 0.141 Uiso 0.2039 1 calc R U P M 1 C818 C 0.9094(15) 0.159(3) 0.4747(9) 0.109(13) Uani 0.2039 1 d D U P M 1 H81Q H 0.913805 0.176346 0.448096 0.131 Uiso 0.2039 1 calc R U P M 1 H81R H 0.878547 0.142524 0.472202 0.131 Uiso 0.2039 1 calc R U P M 1 C817 C 0.9203(18) 0.238(3) 0.5034(13) 0.123(14) Uani 0.2039 1 d D U P M 1 H81S H 0.901149 0.288550 0.493353 0.147 Uiso 0.2039 1 calc R U P M 1 H81T H 0.950603 0.256365 0.504715 0.147 Uiso 0.2039 1 calc R U P M 1 O1B O 0.7971(18) 0.310(4) 0.1900(17) 0.16(2) Uani 0.1787 1 d D U P H -1 H1BA H 0.817925 0.344425 0.198105 0.243 Uiso 0.1787 1 calc R U P H -1 C13B C 0.7665(16) 0.318(2) 0.2147(14) 0.118(13) Uani 0.1787 1 d D U P H -1 H13C H 0.738716 0.339699 0.198511 0.141 Uiso 0.1787 1 calc R U P H -1 H13D H 0.776972 0.362966 0.235576 0.141 Uiso 0.1787 1 calc R U P H -1 C15B C 0.818(2) 0.386(6) 0.350(2) 0.16(3) Uani 0.1787 1 d D U P H -1 H15D H 0.836318 0.420777 0.336411 0.236 Uiso 0.1787 1 calc . U P N -1 H15E H 0.836005 0.345433 0.369282 0.236 Uiso 0.1787 1 calc . U P O -1 H15F H 0.802106 0.425913 0.364782 0.236 Uiso 0.1787 1 calc . U P P -1 C804 C 0.6670(13) 0.256(3) 0.6620(7) 0.129(13) Uani 0.2497 1 d D U P Q 1 H80G H 0.682106 0.218326 0.684341 0.155 Uiso 0.2497 1 calc R U P Q 1 H80H H 0.662734 0.315534 0.672769 0.155 Uiso 0.2497 1 calc R U P Q 1 C805 C 0.6226(14) 0.215(3) 0.6445(10) 0.129(13) Uani 0.2497 1 d D U P Q 1 H80I H 0.626421 0.152286 0.636479 0.155 Uiso 0.2497 1 calc R U P Q 1 H80J H 0.604661 0.213941 0.665000 0.155 Uiso 0.2497 1 calc R U P Q 1 C806 C 0.5995(11) 0.268(3) 0.6084(9) 0.114(12) Uani 0.2497 1 d D U P Q 1 H80K H 0.593534 0.329184 0.616808 0.137 Uiso 0.2497 1 calc R U P Q 1 H80L H 0.571421 0.239706 0.596696 0.137 Uiso 0.2497 1 calc R U P Q 1 C801 C 0.6277(12) 0.273(3) 0.5769(7) 0.110(12) Uani 0.2497 1 d D U P Q 1 H80M H 0.632541 0.212214 0.567556 0.133 Uiso 0.2497 1 calc R U P Q 1 H80N H 0.612461 0.307919 0.553693 0.133 Uiso 0.2497 1 calc R U P Q 1 C802 C 0.6716(12) 0.317(2) 0.5943(9) 0.105(11) Uani 0.2497 1 d D U P Q 1 H80O H 0.666863 0.378969 0.602201 0.126 Uiso 0.2497 1 calc R U P Q 1 H80P H 0.689555 0.318485 0.573940 0.126 Uiso 0.2497 1 calc R U P Q 1 C803 C 0.6953(12) 0.264(3) 0.6309(10) 0.129(13) Uani 0.2497 1 d D U P Q 1 H80Q H 0.702616 0.204040 0.622494 0.155 Uiso 0.2497 1 calc R U P Q 1 H80R H 0.722679 0.294866 0.642883 0.155 Uiso 0.2497 1 calc R U P Q 1 C413 C 0.8951(5) 0.1986(12) 0.2160(4) 0.082(5) Uani 0.677(19) 1 d D U P G 2 H413 H 0.869501 0.192600 0.226205 0.099 Uiso 0.677(19) 1 calc R U P G 2 C412 C 0.8957(5) 0.2502(13) 0.1836(5) 0.088(5) Uani 0.677(19) 1 d D U P G 2 H412 H 0.869390 0.276466 0.170081 0.106 Uiso 0.677(19) 1 calc R U P G 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 I401 0.112(4) 0.068(2) 0.134(3) -0.0362(19) -0.029(3) 0.006(2) I306 0.096(2) 0.0412(9) 0.0838(16) -0.0050(8) -0.0292(11) -0.0099(6) I402 0.0712(12) 0.0310(13) 0.135(2) 0.0239(13) -0.0106(14) -0.0041(8) I412 0.270(14) 0.054(4) 0.132(7) 0.040(4) -0.122(7) -0.041(5) I303 0.075(2) 0.0391(11) 0.0740(12) 0.0067(8) 0.0249(12) 0.0057(12) I310 0.0861(10) 0.0328(7) 0.1433(15) -0.0113(7) 0.0177(9) 0.0046(6) I309 0.1479(18) 0.0548(10) 0.0791(11) -0.0341(7) 0.0380(10) -0.0412(9) I307 0.0750(12) 0.0845(15) 0.1169(14) 0.0427(11) -0.0064(9) -0.0001(9) I304 0.100(2) 0.0540(19) 0.111(3) -0.0016(17) -0.028(2) -0.0035(14) I411 0.286(12) 0.266(14) 0.093(5) 0.034(6) -0.031(5) 0.195(12) I305 0.103(2) 0.120(2) 0.0818(15) -0.0088(14) 0.0196(11) -0.0366(13) I308 0.1055(12) 0.0440(8) 0.132(2) -0.0121(10) -0.0192(10) -0.0025(6) Zn41 0.043(3) 0.040(4) 0.102(6) -0.006(3) -0.005(3) 0.004(3) Zn46 0.146(11) 0.038(6) 0.072(7) -0.013(4) -0.077(6) 0.026(6) Zn33 0.077(2) 0.050(2) 0.056(2) 0.0077(16) -0.006(2) -0.0112(16) Zn35 0.0891(18) 0.0253(17) 0.0766(17) -0.0113(12) 0.0203(15) -0.0071(12) Zn34 0.0668(16) 0.0419(15) 0.091(2) 0.0163(14) -0.0302(15) -0.0070(11) Zn32 0.077(4) 0.037(4) 0.064(3) -0.001(2) 0.002(2) 0.008(3) N322 0.063(4) 0.030(3) 0.056(3) -0.006(2) -0.009(3) 0.001(3) N320 0.067(4) 0.036(3) 0.059(4) -0.004(3) -0.014(3) 0.001(3) N315 0.062(4) 0.042(3) 0.060(4) 0.003(3) -0.015(3) -0.004(3) N301 0.063(4) 0.047(4) 0.078(5) 0.001(3) -0.021(4) -0.001(3) N303 0.068(4) 0.045(4) 0.057(4) 0.002(3) 0.000(3) 0.005(3) N321 0.060(4) 0.030(3) 0.057(3) -0.006(3) -0.007(3) -0.002(3) N314 0.071(4) 0.050(4) 0.066(4) 0.008(3) -0.014(4) -0.004(3) N316 0.070(4) 0.045(4) 0.057(4) 0.005(3) -0.011(3) -0.004(3) N310 0.082(5) 0.039(4) 0.066(4) 0.011(3) -0.020(4) -0.006(3) N302 0.072(4) 0.058(4) 0.057(4) 0.007(3) 0.002(3) 0.006(3) N319 0.100(6) 0.037(4) 0.076(5) -0.007(3) 0.009(4) -0.002(4) N309 0.083(5) 0.035(3) 0.077(4) 0.006(3) -0.016(4) -0.002(3) N317 0.078(5) 0.063(5) 0.057(4) -0.009(3) -0.012(4) -0.006(4) N308 0.083(5) 0.038(4) 0.073(4) 0.007(3) -0.009(4) -0.008(3) N307 0.099(6) 0.046(4) 0.081(5) -0.002(4) 0.014(5) -0.001(4) N323 0.073(4) 0.034(3) 0.086(5) -0.006(3) -0.035(4) 0.004(3) N313 0.080(5) 0.054(5) 0.095(6) -0.007(4) -0.015(5) -0.010(4) N305 0.087(5) 0.050(4) 0.059(4) 0.007(3) -0.012(4) 0.000(4) N304 0.102(6) 0.048(4) 0.069(4) 0.004(3) 0.013(4) 0.017(4) N324 0.106(6) 0.039(4) 0.061(4) -0.014(3) -0.037(4) 0.009(4) N318 0.109(6) 0.040(4) 0.080(5) -0.001(4) 0.014(5) -0.001(4) C303 0.070(5) 0.043(4) 0.052(4) 0.001(3) -0.012(4) -0.001(4) N312 0.090(5) 0.039(4) 0.098(6) 0.013(4) -0.024(5) -0.007(4) N311 0.100(6) 0.049(4) 0.080(5) 0.018(4) -0.025(4) -0.007(4) C342 0.069(5) 0.045(4) 0.061(5) 0.001(4) -0.023(4) 0.001(4) C362 0.062(4) 0.035(4) 0.053(4) -0.003(3) -0.007(3) 0.002(3) C306 0.068(5) 0.045(4) 0.051(4) 0.008(3) -0.008(4) 0.002(4) C345 0.071(5) 0.041(4) 0.058(4) 0.003(3) -0.018(4) -0.007(4) C357 0.070(5) 0.035(4) 0.058(4) -0.005(3) 0.002(4) -0.006(3) C339 0.068(5) 0.035(4) 0.080(6) 0.000(4) -0.015(4) -0.003(4) C361 0.057(4) 0.030(3) 0.059(4) -0.008(3) -0.011(3) 0.002(3) C302 0.071(5) 0.042(4) 0.070(5) 0.011(4) -0.004(4) 0.003(4) C363 0.065(5) 0.031(4) 0.062(4) -0.007(3) -0.012(4) 0.000(3) C343 0.069(5) 0.041(4) 0.054(4) 0.001(3) -0.018(4) -0.001(4) C370 0.070(5) 0.037(4) 0.061(4) -0.007(3) -0.019(4) 0.001(3) C307 0.073(5) 0.046(5) 0.065(5) 0.005(4) -0.003(4) 0.011(4) C360 0.071(5) 0.029(4) 0.054(4) 0.000(3) -0.009(4) 0.003(3) C326 0.089(6) 0.031(4) 0.066(5) 0.014(3) -0.011(4) -0.003(4) C325 0.083(6) 0.039(4) 0.071(5) 0.016(4) -0.012(4) 0.003(4) C309 0.083(6) 0.043(4) 0.062(5) 0.006(4) 0.001(4) 0.008(4) C348 0.065(5) 0.062(6) 0.094(7) -0.015(5) -0.022(5) -0.006(4) C355 0.084(6) 0.039(4) 0.067(5) -0.002(4) -0.010(4) 0.006(4) N306 0.122(8) 0.068(6) 0.101(7) 0.005(5) 0.040(6) 0.022(5) O2A 0.131(9) 0.068(6) 0.068(5) -0.015(5) 0.011(6) -0.048(6) O3A 0.079(6) 0.063(6) 0.106(7) 0.013(5) 0.020(5) 0.016(5) C356 0.072(5) 0.035(4) 0.074(5) 0.001(4) -0.011(4) -0.003(4) C338 0.089(6) 0.050(5) 0.065(5) 0.001(4) -0.018(5) -0.007(4) C301 0.064(5) 0.057(5) 0.064(5) -0.003(4) -0.007(4) -0.003(4) C334 0.076(5) 0.039(4) 0.073(5) 0.013(4) -0.022(4) -0.007(4) C372 0.102(7) 0.036(4) 0.059(5) -0.003(3) -0.019(5) 0.003(4) C352 0.072(5) 0.049(5) 0.067(5) 0.004(4) -0.008(4) 0.002(4) C349 0.073(6) 0.068(6) 0.069(5) -0.013(4) -0.011(4) -0.006(5) C367 0.077(6) 0.039(4) 0.096(6) 0.009(4) -0.033(5) 0.001(4) C344 0.070(5) 0.054(5) 0.055(4) -0.002(4) -0.015(4) 0.002(4) C324 0.082(6) 0.035(4) 0.066(5) 0.008(3) -0.002(4) -0.002(4) C364 0.090(6) 0.036(4) 0.083(6) 0.009(4) -0.023(5) -0.006(4) C366 0.079(6) 0.032(4) 0.108(7) 0.002(4) -0.028(5) -0.002(4) C359 0.121(8) 0.040(5) 0.071(5) -0.009(4) -0.006(5) -0.021(5) C335 0.085(6) 0.042(5) 0.094(7) -0.004(4) -0.020(5) 0.003(4) C365 0.090(6) 0.045(5) 0.081(6) 0.008(4) -0.039(5) -0.004(4) C327 0.090(6) 0.046(5) 0.075(5) 0.013(4) -0.024(5) -0.005(4) C321 0.087(6) 0.043(5) 0.068(5) 0.007(4) -0.002(4) -0.005(4) C369 0.093(7) 0.040(5) 0.097(7) 0.008(4) -0.054(6) -0.002(4) C358 0.110(8) 0.038(4) 0.069(5) -0.002(4) -0.015(5) -0.005(5) C304 0.103(8) 0.066(6) 0.075(6) 0.021(5) 0.013(5) 0.023(6) C308 0.095(7) 0.055(5) 0.060(5) 0.004(4) 0.005(5) 0.009(5) C316 0.095(7) 0.068(6) 0.075(6) 0.008(5) 0.017(5) 0.014(5) C310 0.080(7) 0.085(8) 0.100(8) 0.041(6) -0.002(6) 0.015(6) C371 0.087(6) 0.046(5) 0.056(4) -0.005(4) -0.022(4) 0.000(4) C331 0.101(7) 0.041(5) 0.086(6) 0.012(4) -0.029(5) 0.004(5) C337 0.081(6) 0.056(5) 0.082(6) 0.013(5) -0.019(5) -0.008(5) C336 0.086(6) 0.045(5) 0.089(6) 0.001(4) -0.029(5) 0.006(4) C328 0.099(7) 0.041(5) 0.110(8) 0.008(5) -0.033(6) 0.000(5) C346 0.111(8) 0.067(6) 0.067(5) -0.014(5) -0.005(6) -0.029(6) C319 0.101(8) 0.042(5) 0.108(8) 0.023(5) 0.010(7) 0.016(5) C330 0.104(8) 0.061(6) 0.074(6) 0.007(5) -0.025(5) 0.003(5) C347 0.117(9) 0.064(6) 0.071(6) -0.014(5) 0.010(6) -0.027(6) C323 0.126(10) 0.052(6) 0.085(7) 0.000(5) -0.009(6) -0.001(6) O1A 0.073(6) 0.093(8) 0.120(8) -0.051(7) -0.004(6) -0.011(5) C322 0.118(9) 0.037(5) 0.090(7) -0.001(4) -0.016(6) -0.007(5) C353 0.120(10) 0.071(7) 0.104(8) -0.032(6) 0.035(8) -0.034(7) C329 0.106(8) 0.043(5) 0.108(8) 0.016(5) -0.051(6) -0.002(5) C368 0.121(9) 0.042(5) 0.101(7) 0.007(5) -0.054(7) 0.005(5) C320 0.103(8) 0.042(5) 0.090(7) 0.007(4) -0.002(6) 0.003(5) C354 0.116(9) 0.074(7) 0.116(9) -0.039(7) 0.042(8) -0.037(7) C311 0.082(7) 0.087(8) 0.110(8) 0.046(7) 0.004(6) -0.001(6) C333 0.143(11) 0.036(5) 0.134(10) 0.000(5) -0.091(9) 0.005(6) C315 0.123(10) 0.085(8) 0.098(8) 0.032(6) 0.044(8) 0.039(7) C305 0.105(8) 0.078(7) 0.098(8) 0.036(6) 0.017(7) 0.028(7) C7A 0.100(9) 0.035(6) 0.079(7) -0.008(5) 0.029(7) -0.010(6) C350 0.102(8) 0.089(8) 0.081(7) -0.021(6) 0.011(6) -0.016(7) C332 0.125(10) 0.053(6) 0.145(11) -0.004(7) -0.081(9) 0.002(6) C340 0.117(10) 0.069(7) 0.123(10) -0.036(7) 0.030(8) -0.023(7) C341 0.142(12) 0.079(9) 0.138(12) -0.057(8) 0.019(10) -0.041(9) C351 0.103(8) 0.096(9) 0.079(7) -0.018(6) 0.010(6) -0.021(7) C318 0.157(14) 0.106(10) 0.119(10) 0.036(9) 0.066(10) 0.064(10) C8A 0.136(12) 0.041(6) 0.076(8) -0.014(6) 0.040(8) -0.022(7) C12A 0.112(10) 0.045(7) 0.086(8) 0.010(6) 0.043(8) 0.019(7) C317 0.127(11) 0.114(11) 0.097(8) 0.032(7) 0.039(8) 0.059(9) C2A 0.055(6) 0.064(8) 0.118(11) 0.030(8) -0.010(7) -0.008(6) C1A 0.064(7) 0.046(7) 0.130(12) 0.012(8) -0.031(8) -0.003(6) C6A 0.061(7) 0.047(7) 0.148(13) -0.027(8) -0.013(8) 0.002(6) C5A 0.077(8) 0.045(7) 0.107(10) -0.009(7) -0.007(7) 0.000(6) C4A 0.076(7) 0.031(5) 0.094(8) -0.007(5) 0.011(6) -0.001(5) C3A 0.055(6) 0.041(6) 0.096(9) 0.010(6) -0.024(6) -0.007(5) C314 0.150(13) 0.099(10) 0.106(9) 0.034(8) 0.061(9) 0.030(9) C11A 0.150(14) 0.064(9) 0.092(10) 0.010(8) 0.065(10) 0.028(9) C10A 0.199(19) 0.041(7) 0.099(11) -0.004(7) 0.081(12) 0.001(10) C9A 0.183(17) 0.054(8) 0.077(9) -0.016(7) 0.050(10) -0.036(10) C14A 0.152(17) 0.104(13) 0.099(11) -0.045(10) 0.052(12) -0.078(13) C313 0.103(19) 0.090(18) 0.086(17) 0.014(15) 0.015(16) 0.020(16) C13A 0.130(14) 0.063(9) 0.104(11) -0.019(8) 0.018(10) 0.018(9) C312 0.12(2) 0.080(18) 0.102(19) 0.010(16) 0.007(17) 0.015(17) C15A 0.080(11) 0.098(15) 0.23(3) 0.047(16) 0.000(14) 0.023(10) I406 0.227(6) 0.0460(15) 0.113(5) -0.0036(19) -0.077(3) -0.017(2) Zn43 0.156(8) 0.057(4) 0.097(6) 0.019(4) -0.072(5) -0.024(4) I405 0.206(7) 0.156(6) 0.124(5) 0.027(4) 0.003(3) -0.072(4) I302 0.173(3) 0.0430(14) 0.193(3) 0.0399(17) -0.111(3) -0.0249(14) Zn31 0.097(4) 0.034(3) 0.110(4) -0.007(3) -0.064(3) 0.001(2) I301 0.0543(11) 0.085(3) 0.142(3) -0.066(2) -0.0167(13) 0.0023(11) I408 0.154(3) 0.053(2) 0.163(7) -0.019(3) 0.002(3) -0.0121(18) Zn44 0.099(6) 0.047(4) 0.111(7) -0.004(4) -0.023(4) -0.002(3) I407 0.100(5) 0.081(3) 0.127(4) 0.036(3) -0.032(3) -0.007(3) I312 0.1097(19) 0.043(2) 0.0639(16) 0.0002(15) -0.0314(15) 0.0052(15) Zn36 0.068(4) 0.054(6) 0.072(7) -0.007(4) -0.006(4) 0.014(3) I311 0.087(2) 0.117(2) 0.060(2) 0.018(2) 0.0109(19) 0.0408(19) I404 0.098(4) 0.047(3) 0.114(4) -0.028(3) 0.036(3) -0.017(2) Zn42 0.112(8) 0.037(6) 0.159(13) -0.006(7) 0.088(8) 0.003(6) I403 0.111(6) 0.046(2) 0.150(7) 0.029(3) 0.079(5) 0.022(3) I410 0.314(11) 0.087(3) 0.485(16) 0.116(6) 0.276(12) 0.106(5) I409 0.63(2) 0.115(4) 0.297(10) -0.135(6) 0.305(14) -0.191(8) Zn45 0.336(18) 0.036(5) 0.259(14) -0.003(6) 0.184(14) -0.007(6) I512 0.295(16) 0.037(3) 0.209(9) -0.007(3) -0.176(10) 0.011(5) I511 0.134(9) 0.244(13) 0.079(4) -0.040(4) -0.009(3) 0.126(10) Zn56 0.175(18) 0.069(8) 0.034(6) -0.013(5) -0.019(7) 0.058(8) I503 0.327(17) 0.084(6) 0.188(10) 0.073(6) 0.160(13) 0.095(9) I504 0.247(12) 0.063(4) 0.272(13) -0.016(5) 0.090(10) -0.052(5) Zn52 0.31(4) 0.031(6) 0.23(3) 0.012(10) 0.17(3) 0.017(16) C4B 0.08(2) 0.127(18) 0.082(19) -0.002(16) -0.022(15) -0.021(18) C3B 0.08(3) 0.14(2) 0.09(2) 0.02(2) -0.015(18) 0.00(2) C2B 0.08(2) 0.13(2) 0.05(2) 0.019(18) -0.03(2) -0.01(2) C1B 0.09(3) 0.13(2) 0.06(2) 0.000(18) -0.02(2) -0.02(2) C6B 0.07(2) 0.13(2) 0.07(2) -0.007(18) -0.020(17) -0.04(2) C5B 0.065(19) 0.121(19) 0.079(18) -0.016(17) -0.032(13) -0.044(18) O3B 0.16(3) 0.11(3) 0.07(2) 0.005(19) 0.018(17) -0.02(2) O2B 0.13(3) 0.10(2) 0.12(3) 0.017(19) 0.005(19) -0.01(2) C7B 0.14(2) 0.131(19) 0.09(2) 0.003(17) 0.015(15) -0.015(18) C12B 0.15(2) 0.11(2) 0.065(19) 0.011(16) 0.035(16) -0.023(19) C11B 0.16(3) 0.12(2) 0.08(2) 0.016(18) 0.06(2) -0.01(2) C10B 0.17(3) 0.12(3) 0.10(3) 0.00(2) 0.04(2) -0.01(2) C9B 0.16(3) 0.12(2) 0.11(3) 0.01(2) 0.04(2) -0.01(2) C8B 0.14(2) 0.11(2) 0.11(2) 0.007(18) 0.021(18) -0.014(19) C14B 0.13(3) 0.09(4) 0.16(5) 0.04(4) 0.00(3) -0.01(3) C819 0.17(4) 0.08(2) 0.14(3) 0.00(3) 0.10(3) 0.01(2) C824 0.17(4) 0.08(3) 0.16(4) 0.00(3) 0.11(3) 0.01(2) C823 0.17(4) 0.08(3) 0.18(4) 0.02(3) 0.11(3) 0.00(2) C822 0.16(4) 0.09(3) 0.18(4) 0.02(3) 0.10(3) 0.00(3) C821 0.17(4) 0.10(3) 0.15(4) 0.01(3) 0.09(3) 0.01(2) C820 0.18(4) 0.10(3) 0.14(3) -0.01(3) 0.09(3) 0.01(2) C816 0.07(2) 0.19(4) 0.10(2) 0.02(2) 0.01(2) 0.00(2) C815 0.10(3) 0.19(4) 0.08(2) 0.03(2) 0.00(2) 0.01(2) C814 0.11(3) 0.18(4) 0.060(18) 0.045(19) -0.009(19) 0.01(3) C813 0.10(3) 0.18(4) 0.071(18) 0.05(2) 0.011(19) 0.05(2) C818 0.08(2) 0.17(4) 0.08(2) 0.050(19) 0.02(2) 0.04(2) C817 0.08(3) 0.18(4) 0.10(2) 0.03(2) 0.02(2) 0.03(3) O1B 0.13(4) 0.21(5) 0.13(4) 0.07(4) 0.00(3) 0.01(4) C13B 0.10(3) 0.14(2) 0.09(3) 0.01(2) -0.036(19) -0.05(2) C15B 0.19(5) 0.18(6) 0.09(4) 0.01(4) 0.00(3) -0.06(4) C804 0.22(3) 0.10(3) 0.080(19) 0.041(18) 0.068(19) 0.09(2) C805 0.23(3) 0.10(3) 0.084(19) 0.046(18) 0.08(2) 0.07(2) C806 0.21(3) 0.09(2) 0.067(16) 0.027(16) 0.074(18) 0.05(2) C801 0.21(3) 0.07(2) 0.076(17) 0.026(16) 0.082(18) 0.06(2) C802 0.20(3) 0.061(19) 0.077(17) 0.027(14) 0.075(19) 0.078(19) C803 0.21(3) 0.10(2) 0.092(19) 0.047(18) 0.073(19) 0.09(2) C413 0.073(9) 0.097(11) 0.074(8) 0.039(8) 0.007(7) 0.031(8) C412 0.082(10) 0.090(11) 0.087(10) 0.047(9) 0.005(8) 0.030(8) 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 0.0417 1 -2 -2 0.0798 0 1 -2 0.0867 -1 2 1 0.1084 2 1 -2 0.0822 15 1 -18 0.0445 1 0 0 0.0286 -1 -1 -2 0.0697 -1 -1 1 0.0808 1 1 -1 0.0956 0 0 1 0.0791 -1 0 0 0.0343 -2 0 1 0.0409 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 I401 Zn41 I402 125.6(4) . . ? N301 Zn41 I401 111.7(5) . . ? N301 Zn41 I402 105.4(4) . . ? N323 Zn41 I401 103.2(4) 1_655 . ? N323 Zn41 I402 106.1(4) 1_655 . ? N323 Zn41 N301 102.4(5) 1_655 . ? I412 Zn46 I411 127.7(8) . . ? N305 Zn46 I412 105.0(7) 4_556 . ? N305 Zn46 I411 105.5(8) 4_556 . ? N324 Zn46 I412 108.6(8) . . ? N324 Zn46 I411 104.2(6) . . ? N324 Zn46 N305 103.5(6) . 4_556 ? I305 Zn33 I306 125.2(3) . . ? N317 Zn33 I306 107.1(3) 4_666 . ? N317 Zn33 I305 105.8(4) 4_666 . ? N317 Zn33 N311 102.5(4) 4_666 . ? N311 Zn33 I306 108.3(4) . . ? N311 Zn33 I305 105.7(4) . . ? I309 Zn35 I310 121.00(13) . . ? N319 Zn35 I310 107.9(3) . . ? N319 Zn35 I309 109.9(3) . . ? N318 Zn35 I310 107.2(3) . . ? N318 Zn35 I309 107.6(3) . . ? N318 Zn35 N319 101.4(3) . . ? I307 Zn34 I308 126.4(2) . . ? N313 Zn34 I307 110.5(4) . . ? N313 Zn34 I308 103.7(4) . . ? N313 Zn34 N312 96.9(4) . . ? N312 Zn34 I307 106.9(4) . . ? N312 Zn34 I308 108.5(3) . . ? I303 Zn32 I304 122.0(4) . . ? N307 Zn32 I303 110.5(4) . . ? N307 Zn32 I304 108.2(4) . . ? N306 Zn32 I303 105.7(4) . . ? N306 Zn32 I304 107.5(5) . . ? N306 Zn32 N307 100.9(5) . . ? C361 N322 C362 114.5(6) . . ? C360 N320 C362 115.1(7) . . ? C342 N315 C343 113.6(8) . . ? C301 N301 Zn41 123.2(7) . . ? C301 N301 C305 119.6(8) . . ? C301 N301 Zn31 121.0(7) . . ? C301 N301 Zn51 147.0(11) . . ? C305 N301 Zn41 116.9(7) . . ? C305 N301 Zn31 119.2(7) . . ? C305 N301 Zn51 93.5(10) . . ? C306 N303 C307 113.6(8) . . ? C361 N321 C360 114.1(6) . . ? C342 N314 C344 114.1(8) . . ? C343 N316 C344 116.0(8) . . ? C326 N310 C325 114.1(8) . . ? C306 N302 C308 115.3(7) . . ? C355 N319 Zn35 122.0(6) . . ? C355 N319 C359 118.5(8) . . ? C355 N319 Zn45 121.9(7) . . ? C359 N319 Zn35 119.5(6) . . ? C359 N319 Zn45 119.5(7) . . ? C325 N309 C324 114.3(7) . . ? Zn33 N317 Zn43 6.0(4) 4_565 4_565 ? C348 N317 Zn33 118.4(7) . 4_565 ? C348 N317 Zn43 124.4(8) . 4_565 ? C347 N317 Zn33 122.8(8) . 4_565 ? C347 N317 C348 118.6(9) . . ? C347 N317 Zn43 116.8(8) . 4_565 ? C324 N308 C326 114.5(7) . . ? C319 N307 Zn32 126.1(7) . . ? C319 N307 C323 119.4(9) . . ? C319 N307 Zn42 120.3(8) . . ? C319 N307 Zn52 107.0(12) . . ? C319 N307 Zn62 86(3) . . ? C323 N307 Zn32 114.5(8) . . ? C323 N307 Zn42 120.3(9) . . ? C323 N307 Zn52 133.0(13) . . ? C323 N307 Zn62 154(3) . . ? Zn41 N323 Zn51 23.7(12) 1_455 1_455 ? C366 N323 Zn41 121.3(6) . 1_455 ? C366 N323 C365 118.5(7) . . ? C366 N323 Zn31 120.7(6) . 1_455 ? C366 N323 Zn51 104.9(17) . 1_455 ? C365 N323 Zn41 120.2(6) . 1_455 ? C365 N323 Zn31 120.6(6) . 1_455 ? C365 N323 Zn51 134.1(18) . 1_455 ? Zn31 N323 Zn51 25.8(10) 1_455 1_455 ? C337 N313 Zn34 120.6(9) . . ? C337 N313 C341 118.1(10) . . ? C337 N313 Zn44 133.5(10) . . ? C341 N313 Zn34 120.4(8) . . ? C341 N313 Zn44 107.2(9) . . ? C311 N305 Zn46 124.6(9) . 4_655 ? C311 N305 C312 103.1(18) . . ? C311 N305 Zn36 121.7(9) . 4_655 ? C311 N305 Zn56 119.2(11) . 4_655 ? C311 N305 C412 118.0(9) . . ? C312 N305 Zn46 119.1(13) . 4_655 ? C312 N305 Zn36 121.1(12) . 4_655 ? C312 N305 Zn56 121.9(13) . 4_655 ? Zn36 N305 Zn46 2.9(5) 4_655 4_655 ? Zn36 N305 Zn56 2.7(10) 4_655 4_655 ? C307 N304 C308 116.8(8) . . ? C372 N324 Zn46 120.4(8) . . ? C372 N324 C368 118.4(8) . . ? C372 N324 Zn36 123.2(7) . . ? C372 N324 Zn56 123.1(8) . . ? C368 N324 Zn46 121.1(8) . . ? C368 N324 Zn36 118.3(7) . . ? C368 N324 Zn56 118.1(9) . . ? C354 N318 Zn35 119.6(8) . . ? C354 N318 C350 117.8(10) . . ? C354 N318 Zn45 118.5(9) . . ? C350 N318 Zn35 122.6(8) . . ? C350 N318 Zn45 123.7(8) . . ? C302 C303 C306 121.6(7) . . ? C302 C303 C304 118.0(8) . . ? C304 C303 C306 120.3(9) . . ? C336 N312 Zn34 124.2(6) . . ? C336 N312 Zn44 120.3(7) . . ? C332 N312 Zn34 118.6(7) . . ? C332 N312 C336 116.4(9) . . ? C332 N312 Zn44 123.2(8) . . ? C330 N311 Zn33 121.4(7) . . ? C330 N311 Zn43 125.6(8) . . ? C329 N311 Zn33 122.1(7) . . ? C329 N311 C330 116.5(9) . . ? C329 N311 Zn43 117.5(8) . . ? N315 C342 C339 116.2(9) . . ? N314 C342 N315 126.4(8) . . ? N314 C342 C339 117.4(8) . . ? N322 C362 C370 117.0(7) . . ? N320 C362 N322 124.7(7) . . ? N320 C362 C370 118.3(7) . . ? N303 C306 C303 115.6(8) . . ? N302 C306 N303 126.2(8) . . ? N302 C306 C303 118.3(7) . . ? C349 C345 C343 119.8(9) . . ? C346 C345 C343 121.6(8) . . ? C346 C345 C349 118.5(9) . . ? C356 C357 C360 121.8(7) . . ? C358 C357 C360 120.6(8) . . ? C358 C357 C356 117.6(8) . . ? C338 C339 C342 121.8(9) . . ? C340 C339 C342 119.7(10) . . ? C340 C339 C338 118.5(9) . . ? N322 C361 C363 115.8(6) . . ? N321 C361 N322 126.0(7) . . ? N321 C361 C363 118.2(6) . . ? C303 C302 H302 119.8 . . ? C303 C302 C301 120.3(8) . . ? C301 C302 H302 119.8 . . ? C367 C363 C361 121.1(7) . . ? C364 C363 C361 120.0(7) . . ? C364 C363 C367 118.9(8) . . ? N315 C343 C345 116.8(8) . . ? N316 C343 N315 124.4(8) . . ? N316 C343 C345 118.8(7) . . ? C369 C370 C362 120.9(8) . . ? C371 C370 C362 121.2(7) . . ? C371 C370 C369 117.8(8) . . ? N303 C307 C309 116.5(8) . . ? N304 C307 N303 124.1(8) . . ? N304 C307 C309 119.4(8) . . ? N320 C360 N321 125.2(7) . . ? N320 C360 C357 117.3(7) . . ? N321 C360 C357 117.5(7) . . ? N310 C326 N308 125.6(8) . . ? N310 C326 C334 118.4(8) . . ? N308 C326 C334 116.0(8) . . ? N310 C325 C327 115.8(8) . . ? N309 C325 N310 126.3(8) . . ? N309 C325 C327 117.9(8) . . ? C310 C309 C307 123.2(9) . . ? C310 C309 C313 100.9(16) . . ? C310 C309 C413 116.7(9) . . ? C313 C309 C307 121.6(12) . . ? C413 C309 C307 119.5(10) . . ? N317 C348 H348 118.5 . . ? N317 C348 C349 123.0(10) . . ? C349 C348 H348 118.5 . . ? N319 C355 H355 118.5 . . ? N319 C355 C356 122.9(8) . . ? C356 C355 H355 118.5 . . ? C318 N306 Zn32 116.6(9) . . ? C318 N306 C314 117.2(11) . . ? C318 N306 Zn42 121.1(10) . . ? C318 N306 Zn52 133.3(13) . . ? C318 N306 Zn62 142(3) . . ? C314 N306 Zn32 126.1(9) . . ? C314 N306 Zn42 121.6(9) . . ? C314 N306 Zn52 108.3(13) . . ? C314 N306 Zn62 94(3) . . ? C8A O2A C14A 118.4(14) . . ? C12A O3A C15A 116.0(12) . . ? C357 C356 C355 118.7(8) . . ? C357 C356 H356 120.6 . . ? C355 C356 H356 120.6 . . ? C339 C338 H338 120.7 . . ? C339 C338 C337 118.7(10) . . ? C337 C338 H338 120.7 . . ? N301 C301 C302 121.0(9) . . ? N301 C301 H301 119.5 . . ? C302 C301 H301 119.5 . . ? C335 C334 C326 121.5(8) . . ? C335 C334 C333 119.9(9) . . ? C333 C334 C326 118.6(8) . . ? N324 C372 H372 118.7 . . ? N324 C372 C371 122.5(9) . . ? C371 C372 H372 118.7 . . ? C353 C352 C344 121.2(9) . . ? C353 C352 C351 117.0(10) . . ? C351 C352 C344 121.8(9) . . ? C345 C349 C348 118.5(10) . . ? C345 C349 H349 120.8 . . ? C348 C349 H349 120.8 . . ? C363 C367 H367 120.3 . . ? C366 C367 C363 119.4(8) . . ? C366 C367 H367 120.3 . . ? N314 C344 C352 117.6(8) . . ? N316 C344 N314 125.4(9) . . ? N316 C344 C352 117.0(8) . . ? N309 C324 C321 119.7(8) . . ? N308 C324 N309 124.8(8) . . ? N308 C324 C321 115.5(8) . . ? C363 C364 H364 120.4 . . ? C363 C364 C365 119.1(8) . . ? C365 C364 H364 120.4 . . ? N323 C366 C367 122.9(8) . . ? N323 C366 H366 118.6 . . ? C367 C366 H366 118.6 . . ? N319 C359 H359 119.0 . . ? N319 C359 C358 122.1(9) . . ? C358 C359 H359 119.0 . . ? C334 C335 H335 120.7 . . ? C334 C335 C336 118.6(9) . . ? C336 C335 H335 120.7 . . ? N323 C365 C364 121.2(8) . . ? N323 C365 H365 119.4 . . ? C364 C365 H365 119.4 . . ? C331 C327 C325 121.6(8) . . ? C331 C327 C328 118.9(9) . . ? C328 C327 C325 119.4(9) . . ? C322 C321 C324 121.7(8) . . ? C322 C321 C320 115.7(9) . . ? C320 C321 C324 122.6(9) . . ? C370 C369 H369 120.5 . . ? C368 C369 C370 119.0(9) . . ? C368 C369 H369 120.5 . . ? C357 C358 H358 120.0 . . ? C359 C358 C357 120.1(9) . . ? C359 C358 H358 120.0 . . ? C303 C304 H304 120.3 . . ? C305 C304 C303 119.4(11) . . ? C305 C304 H304 120.3 . . ? N302 C308 C316 118.2(8) . . ? N304 C308 N302 123.9(9) . . ? N304 C308 C316 117.9(9) . . ? C315 C316 C308 122.7(10) . . ? C315 C316 C317 117.6(11) . . ? C317 C316 C308 119.8(9) . . ? C309 C310 H310 119.3 . . ? C309 C310 C311 121.3(10) . . ? C311 C310 H310 119.3 . . ? C370 C371 C372 119.4(8) . . ? C370 C371 H371 120.3 . . ? C372 C371 H371 120.3 . . ? C327 C331 H331 119.4 . . ? C330 C331 C327 121.2(9) . . ? C330 C331 H331 119.4 . . ? N313 C337 C338 123.3(11) . . ? N313 C337 H337 118.4 . . ? C338 C337 H337 118.4 . . ? N312 C336 C335 123.1(9) . . ? N312 C336 H336 118.5 . . ? C335 C336 H336 118.5 . . ? C327 C328 H328 121.5 . . ? C327 C328 C329 117.0(9) . . ? C329 C328 H328 121.5 . . ? C345 C346 H346 120.3 . . ? C345 C346 C347 119.3(10) . . ? C347 C346 H346 120.3 . . ? N307 C319 H319 119.0 . . ? N307 C319 C320 122.0(10) . . ? C320 C319 H319 119.0 . . ? N311 C330 H330 119.0 . . ? C331 C330 N311 122.0(10) . . ? C331 C330 H330 119.0 . . ? N317 C347 C346 121.7(11) . . ? N317 C347 H347 119.2 . . ? C346 C347 H347 119.2 . . ? N307 C323 H323 119.0 . . ? N307 C323 C322 121.9(11) . . ? C322 C323 H323 119.0 . . ? C13A O1A H1A 109.5 . . ? C321 C322 H322 119.3 . . ? C323 C322 C321 121.4(10) . . ? C323 C322 H322 119.3 . . ? C352 C353 H353 121.0 . . ? C352 C353 C354 117.9(10) . . ? C354 C353 H353 121.0 . . ? N311 C329 C328 124.2(9) . . ? N311 C329 H329 117.9 . . ? C328 C329 H329 117.9 . . ? N324 C368 C369 122.7(10) . . ? N324 C368 H368 118.6 . . ? C369 C368 H368 118.6 . . ? C321 C320 C319 119.5(10) . . ? C321 C320 H320 120.2 . . ? C319 C320 H320 120.2 . . ? N318 C354 C353 124.0(11) . . ? N318 C354 H354 118.0 . . ? C353 C354 H354 118.0 . . ? N305 C311 C310 121.7(12) . . ? N305 C311 H311 119.2 . . ? C310 C311 H311 119.2 . . ? C334 C333 H333 122.2 . . ? C334 C333 C332 115.6(10) . . ? C332 C333 H333 122.2 . . ? C316 C315 H315 120.2 . . ? C314 C315 C316 119.7(12) . . ? C314 C315 H315 120.2 . . ? N301 C305 C304 121.5(10) . . ? N301 C305 H305 119.3 . . ? C304 C305 H305 119.3 . . ? C8A C7A C4A 119.6(10) . . ? C12A C7A C8A 120.1(11) . . ? C12A C7A C4A 120.3(9) . . ? N318 C350 H350 118.5 . . ? N318 C350 C351 123.0(11) . . ? C351 C350 H350 118.5 . . ? N312 C332 C333 126.5(10) . . ? N312 C332 H332 116.8 . . ? C333 C332 H332 116.8 . . ? C339 C340 H340 121.1 . . ? C339 C340 C341 117.8(13) . . ? C341 C340 H340 121.1 . . ? N313 C341 C340 123.0(12) . . ? N313 C341 H341 118.5 . . ? C340 C341 H341 118.5 . . ? C352 C351 H351 119.9 . . ? C350 C351 C352 120.2(11) . . ? C350 C351 H351 119.9 . . ? N306 C318 H318 118.6 . . ? N306 C318 C317 122.7(12) . . ? C317 C318 H318 118.6 . . ? O2A C8A C7A 115.7(10) . . ? O2A C8A C9A 125.1(13) . . ? C9A C8A C7A 119.2(13) . . ? O3A C12A C7A 115.5(10) . . ? O3A C12A C11A 125.4(13) . . ? C7A C12A C11A 119.1(14) . . ? C316 C317 C318 118.7(11) . . ? C316 C317 H317 120.7 . . ? C318 C317 H317 120.7 . . ? C1A C2A H2A 120.0 . . ? C1A C2A C3A 120.0 . . ? C3A C2A H2A 120.0 . . ? C2A C1A H1AA 120.0 . . ? C6A C1A C2A 120.0 . . ? C6A C1A H1AA 120.0 . . ? C1A C6A H6A 120.0 . . ? C5A C6A C1A 120.0 . . ? C5A C6A H6A 120.0 . . ? C6A C5A C13A 120.3(7) . . ? C4A C5A C6A 120.0 . . ? C4A C5A C13A 119.6(7) . . ? C5A C4A C7A 121.2(7) . . ? C5A C4A C3A 120.0 . . ? C3A C4A C7A 118.7(7) . . ? C2A C3A H3A 120.0 . . ? C4A C3A C2A 120.0 . . ? C4A C3A H3A 120.0 . . ? N306 C314 C315 123.8(12) . . ? N306 C314 H314 118.1 . . ? C315 C314 H314 118.1 . . ? C12A C11A H11A 119.6 . . ? C10A C11A C12A 120.8(15) . . ? C10A C11A H11A 119.6 . . ? C11A C10A H10A 119.8 . . ? C11A C10A C9A 120.3(15) . . ? C9A C10A H10A 119.8 . . ? C8A C9A H9A 119.8 . . ? C10A C9A C8A 120.4(15) . . ? C10A C9A H9A 119.8 . . ? 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 . . ? C309 C313 H313 120.9 . . ? C312 C313 C309 118(2) . . ? C312 C313 H313 120.9 . . ? O1A C13A C5A 114.4(11) . . ? O1A C13A H13A 108.7 . . ? O1A C13A H13B 108.7 . . ? C5A C13A H13A 108.7 . . ? C5A C13A H13B 108.7 . . ? H13A C13A H13B 107.6 . . ? N305 C312 C313 123(2) . . ? N305 C312 H312 118.5 . . ? C313 C312 H312 118.5 . . ? 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 . . ? N317 Zn43 I406 107.7(5) 4_666 . ? N317 Zn43 I405 110.6(6) 4_666 . ? N311 Zn43 N317 102.3(6) . 4_666 ? N311 Zn43 I406 100.4(6) . . ? N311 Zn43 I405 108.0(6) . . ? I405 Zn43 I406 125.2(5) . . ? N301 Zn31 I302 108.8(4) . . ? N301 Zn31 I301 108.3(4) . . ? N323 Zn31 N301 98.5(4) 1_655 . ? N323 Zn31 I302 107.9(4) 1_655 . ? N323 Zn31 I301 106.8(4) 1_655 . ? I301 Zn31 I302 123.7(3) . . ? N313 Zn44 N312 101.0(6) . . ? N313 Zn44 I408 111.1(7) . . ? N313 Zn44 I407 99.1(6) . . ? N312 Zn44 I408 111.1(6) . . ? N312 Zn44 I407 101.0(6) . . ? I407 Zn44 I408 129.7(5) . . ? N305 Zn36 N324 103.6(7) 4_556 . ? N305 Zn36 I312 109.1(6) 4_556 . ? N305 Zn36 I311 105.9(5) 4_556 . ? N324 Zn36 I312 107.3(5) . . ? N324 Zn36 I311 104.2(6) . . ? I312 Zn36 I311 124.9(6) . . ? N307 Zn42 N306 103.3(6) . . ? N307 Zn42 I404 103.2(6) . . ? N307 Zn42 I403 112.3(7) . . ? N306 Zn42 I404 105.7(7) . . ? N306 Zn42 I403 107.1(6) . . ? I403 Zn42 I404 123.3(5) . . ? N319 Zn45 N318 102.6(5) . . ? N319 Zn45 I410 105.7(5) . . ? N319 Zn45 I409 109.0(5) . . ? N318 Zn45 I410 112.7(6) . . ? N318 Zn45 I409 105.5(6) . . ? I409 Zn45 I410 120.0(5) . . ? N305 Zn56 N324 98.7(10) 4_556 . ? N305 Zn56 I512 104.9(10) 4_556 . ? N305 Zn56 I511 113.5(11) 4_556 . ? N324 Zn56 I512 109.3(11) . . ? N324 Zn56 I511 106.1(9) . . ? I511 Zn56 I512 121.8(11) . . ? N307 Zn52 I503 114.7(16) . . ? N307 Zn52 I504 97.3(13) . . ? N306 Zn52 N307 103.2(14) . . ? N306 Zn52 I503 120.7(14) . . ? N306 Zn52 I504 96.3(16) . . ? I504 Zn52 I503 120.5(12) . . ? N301 Zn51 N323 86.0(18) . 1_655 ? N301 Zn51 I501 95.6(19) . . ? N301 Zn51 I502 125(3) . . ? N323 Zn51 I501 88(2) 1_655 . ? N323 Zn51 I502 120(3) 1_655 . ? I501 Zn51 I502 129(2) . . ? N307 Zn62 N306 85(3) . . ? N307 Zn62 I604 90(3) . . ? N307 Zn62 I603 128(6) . . ? N306 Zn62 I604 84(4) . . ? N306 Zn62 I603 121(6) . . ? I604 Zn62 I603 133(5) . . ? C3B C4B C5B 120.0 . . ? C3B C4B C7B 119.9(8) . . ? C5B C4B C7B 119.8(8) . . ? C4B C3B H3B 120.0 . . ? C2B C3B C4B 120.0 . . ? C2B C3B H3B 120.0 . . ? C3B C2B H2B 120.0 . . ? C1B C2B C3B 120.0 . . ? C1B C2B H2B 120.0 . . ? C2B C1B H1B 120.0 . . ? C2B C1B C6B 120.0 . . ? C6B C1B H1B 120.0 . . ? C1B C6B H6B 120.0 . . ? C5B C6B C1B 120.0 . . ? C5B C6B H6B 120.0 . . ? C4B C5B C13B 112.8(17) . . ? C6B C5B C4B 120.0 . . ? C6B C5B C13B 127.2(17) . . ? C12B O3B C15B 117(3) . . ? C8B O2B C14B 116(3) . . ? C12B C7B C4B 120.3(8) . . ? C12B C7B C8B 120.0 . . ? C8B C7B C4B 119.7(8) . . ? O3B C12B C7B 118(3) . . ? O3B C12B C11B 122(3) . . ? C7B C12B C11B 120.0 . . ? C12B C11B H11B 120.0 . . ? C10B C11B C12B 120.0 . . ? C10B C11B H11B 120.0 . . ? C11B C10B H10B 120.0 . . ? C9B C10B C11B 120.0 . . ? C9B C10B H10B 120.0 . . ? C10B C9B H9B 120.0 . . ? C8B C9B C10B 120.0 . . ? C8B C9B H9B 120.0 . . ? O2B C8B C7B 111(2) . . ? O2B C8B C9B 129(2) . . ? C9B C8B C7B 120.0 . . ? 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 . . ? H81A C819 H81B 107.6 . . ? C824 C819 H81A 108.6 . . ? C824 C819 H81B 108.6 . . ? C820 C819 H81A 108.6 . . ? C820 C819 H81B 108.6 . . ? C820 C819 C824 115(2) . . ? C819 C824 H82A 109.2 . . ? C819 C824 H82B 109.2 . . ? C819 C824 C823 112.2(18) . . ? H82A C824 H82B 107.9 . . ? C823 C824 H82A 109.2 . . ? C823 C824 H82B 109.2 . . ? C824 C823 H82C 109.3 . . ? C824 C823 H82D 109.3 . . ? C824 C823 C822 111.4(19) . . ? H82C C823 H82D 108.0 . . ? C822 C823 H82C 109.3 . . ? C822 C823 H82D 109.3 . . ? C823 C822 H82E 109.7 . . ? C823 C822 H82F 109.7 . . ? H82E C822 H82F 108.2 . . ? C821 C822 C823 110.0(19) . . ? C821 C822 H82E 109.7 . . ? C821 C822 H82F 109.7 . . ? C822 C821 H82G 109.3 . . ? C822 C821 H82H 109.3 . . ? H82G C821 H82H 108.0 . . ? C820 C821 C822 111.5(19) . . ? C820 C821 H82G 109.3 . . ? C820 C821 H82H 109.3 . . ? C819 C820 C821 113.7(19) . . ? C819 C820 H82I 108.8 . . ? C819 C820 H82J 108.8 . . ? C821 C820 H82I 108.8 . . ? C821 C820 H82J 108.8 . . ? H82I C820 H82J 107.7 . . ? H81C C811 H81D 108.4 . . ? C812 C811 H81C 110.1 . . ? C812 C811 H81D 110.1 . . ? C810 C811 H81C 110.1 . . ? C810 C811 H81D 110.1 . . ? C810 C811 C812 108.2(19) . . ? C811 C812 H81E 109.8 . . ? C811 C812 H81F 109.8 . . ? H81E C812 H81F 108.2 . . ? C807 C812 C811 109.4(17) . . ? C807 C812 H81E 109.8 . . ? C807 C812 H81F 109.8 . . ? C812 C807 H80A 109.8 . . ? C812 C807 H80B 109.8 . . ? C812 C807 C808 109.6(17) . . ? H80A C807 H80B 108.2 . . ? C808 C807 H80A 109.8 . . ? C808 C807 H80B 109.8 . . ? C807 C808 H80C 109.6 . . ? C807 C808 H80D 109.6 . . ? H80C C808 H80D 108.1 . . ? C809 C808 C807 110.4(17) . . ? C809 C808 H80C 109.6 . . ? C809 C808 H80D 109.6 . . ? C808 C809 H80E 109.1 . . ? C808 C809 H80F 109.1 . . ? H80E C809 H80F 107.9 . . ? C810 C809 C808 112.4(17) . . ? C810 C809 H80E 109.1 . . ? C810 C809 H80F 109.1 . . ? C811 C810 H81G 109.5 . . ? C811 C810 H81H 109.5 . . ? C809 C810 C811 110.8(17) . . ? C809 C810 H81G 109.5 . . ? C809 C810 H81H 109.5 . . ? H81G C810 H81H 108.1 . . ? H81I C816 H81J 108.2 . . ? C815 C816 H81I 109.7 . . ? C815 C816 H81J 109.7 . . ? C815 C816 C817 110(2) . . ? C817 C816 H81I 109.7 . . ? C817 C816 H81J 109.7 . . ? C816 C815 H81K 109.3 . . ? C816 C815 H81L 109.3 . . ? C816 C815 C814 111.7(19) . . ? H81K C815 H81L 107.9 . . ? C814 C815 H81K 109.3 . . ? C814 C815 H81L 109.3 . . ? C815 C814 H81M 109.5 . . ? C815 C814 H81N 109.5 . . ? C815 C814 C813 110.8(19) . . ? H81M C814 H81N 108.1 . . ? C813 C814 H81M 109.5 . . ? C813 C814 H81N 109.5 . . ? C814 C813 H81O 109.7 . . ? C814 C813 H81P 109.7 . . ? C814 C813 C818 109.8(18) . . ? H81O C813 H81P 108.2 . . ? C818 C813 H81O 109.7 . . ? C818 C813 H81P 109.7 . . ? C813 C818 H81Q 109.4 . . ? C813 C818 H81R 109.4 . . ? H81Q C818 H81R 108.0 . . ? C817 C818 C813 111.1(19) . . ? C817 C818 H81Q 109.4 . . ? C817 C818 H81R 109.4 . . ? C816 C817 H81S 109.6 . . ? C816 C817 H81T 109.6 . . ? C818 C817 C816 110.4(19) . . ? C818 C817 H81S 109.6 . . ? C818 C817 H81T 109.6 . . ? H81S C817 H81T 108.1 . . ? C13B O1B H1BA 109.5 . . ? C5B C13B H13C 109.2 . . ? C5B C13B H13D 109.2 . . ? O1B C13B C5B 112.0(19) . . ? O1B C13B H13C 109.2 . . ? O1B C13B H13D 109.2 . . ? H13C C13B H13D 107.9 . . ? 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 . . ? H80G C804 H80H 107.9 . . ? C805 C804 H80G 109.2 . . ? C805 C804 H80H 109.2 . . ? C805 C804 C803 112(2) . . ? C803 C804 H80G 109.2 . . ? C803 C804 H80H 109.2 . . ? C804 C805 H80I 109.6 . . ? C804 C805 H80J 109.6 . . ? H80I C805 H80J 108.1 . . ? C806 C805 C804 110.3(17) . . ? C806 C805 H80I 109.6 . . ? C806 C805 H80J 109.6 . . ? C805 C806 H80K 109.6 . . ? C805 C806 H80L 109.6 . . ? C805 C806 C801 110.3(16) . . ? H80K C806 H80L 108.1 . . ? C801 C806 H80K 109.6 . . ? C801 C806 H80L 109.6 . . ? C806 C801 H80M 109.5 . . ? C806 C801 H80N 109.5 . . ? H80M C801 H80N 108.1 . . ? C802 C801 C806 110.6(17) . . ? C802 C801 H80M 109.5 . . ? C802 C801 H80N 109.5 . . ? C801 C802 H80O 109.6 . . ? C801 C802 H80P 109.6 . . ? C801 C802 C803 110.1(17) . . ? H80O C802 H80P 108.2 . . ? C803 C802 H80O 109.6 . . ? C803 C802 H80P 109.6 . . ? C804 C803 C802 110.8(16) . . ? C804 C803 H80Q 109.5 . . ? C804 C803 H80R 109.5 . . ? C802 C803 H80Q 109.5 . . ? C802 C803 H80R 109.5 . . ? H80Q C803 H80R 108.1 . . ? C309 C413 H413 121.0 . . ? C412 C413 C309 118.0(13) . . ? C412 C413 H413 121.0 . . ? N305 C412 C413 123.0(12) . . ? N305 C412 H412 118.5 . . ? C413 C412 H412 118.5 . . ? 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 I401 Zn41 2.546(10) . ? I306 Zn33 2.549(6) . ? I402 Zn41 2.562(8) . ? I412 Zn46 2.557(15) . ? I303 Zn32 2.535(8) . ? I310 Zn35 2.534(3) . ? I309 Zn35 2.530(3) . ? I307 Zn34 2.517(6) . ? I304 Zn32 2.573(9) . ? I411 Zn46 2.569(17) . ? I305 Zn33 2.528(5) . ? I308 Zn34 2.557(6) . ? Zn41 N301 2.051(10) . ? Zn41 N323 2.044(11) 1_655 ? Zn46 N305 2.062(15) 4_556 ? Zn46 N324 2.036(14) . ? Zn33 N317 2.068(10) 4_666 ? Zn33 N311 2.071(10) . ? Zn35 N319 2.100(8) . ? Zn35 N318 2.059(10) . ? Zn34 N313 2.080(10) . ? Zn34 N312 2.102(9) . ? Zn32 N307 2.097(12) . ? Zn32 N306 2.092(13) . ? N322 C362 1.338(10) . ? N322 C361 1.331(10) . ? N320 C362 1.331(10) . ? N320 C360 1.327(10) . ? N315 C342 1.336(12) . ? N315 C343 1.364(11) . ? N301 C301 1.328(12) . ? N301 C305 1.336(15) . ? N301 Zn31 2.121(9) . ? N301 Zn51 2.32(7) . ? N303 C306 1.339(11) . ? N303 C307 1.365(11) . ? N321 C361 1.323(10) . ? N321 C360 1.340(10) . ? N314 C342 1.329(13) . ? N314 C344 1.330(12) . ? N316 C343 1.315(12) . ? N316 C344 1.328(11) . ? N310 C326 1.321(11) . ? N310 C325 1.326(11) . ? N302 C306 1.310(12) . ? N302 C308 1.337(12) . ? N319 C355 1.317(12) . ? N319 C359 1.327(13) . ? N319 Zn45 2.038(11) . ? N309 C325 1.326(11) . ? N309 C324 1.334(11) . ? N317 C348 1.319(14) . ? N317 C347 1.314(13) . ? N317 Zn43 2.089(13) 4_565 ? N308 C326 1.338(11) . ? N308 C324 1.333(11) . ? N307 C319 1.302(15) . ? N307 C323 1.316(14) . ? N307 Zn42 2.055(15) . ? N307 Zn52 2.17(3) . ? N307 Zn62 2.33(13) . ? N323 C366 1.334(11) . ? N323 C365 1.355(12) . ? N323 Zn31 2.092(9) 1_455 ? N323 Zn51 2.36(8) 1_455 ? N313 C337 1.291(14) . ? N313 C341 1.318(18) . ? N313 Zn44 2.019(14) . ? N305 C311 1.278(14) . ? N305 C312 1.35(2) . ? N305 Zn36 2.019(18) 4_655 ? N305 Zn56 2.118(18) 4_655 ? N305 C412 1.359(17) . ? N304 C307 1.310(13) . ? N304 C308 1.328(12) . ? N324 C372 1.325(12) . ? N324 C368 1.328(13) . ? N324 Zn36 2.075(12) . ? N324 Zn56 2.13(2) . ? N318 C354 1.284(14) . ? N318 C350 1.321(15) . ? N318 Zn45 2.087(14) . ? C303 C306 1.496(12) . ? C303 C302 1.367(13) . ? C303 C304 1.377(13) . ? N312 C336 1.315(12) . ? N312 C332 1.299(14) . ? N312 Zn44 2.038(14) . ? N311 C330 1.365(13) . ? N311 C329 1.348(13) . ? N311 Zn43 2.057(12) . ? C342 C339 1.492(12) . ? C362 C370 1.473(11) . ? C345 C343 1.484(12) . ? C345 C349 1.369(13) . ? C345 C346 1.358(15) . ? C357 C360 1.496(10) . ? C357 C356 1.383(12) . ? C357 C358 1.374(12) . ? C339 C338 1.370(15) . ? C339 C340 1.366(15) . ? C361 C363 1.499(10) . ? C302 H302 0.9500 . ? C302 C301 1.370(13) . ? C363 C367 1.377(12) . ? C363 C364 1.377(12) . ? C370 C369 1.391(12) . ? C370 C371 1.376(12) . ? C307 C309 1.446(12) . ? C326 C334 1.501(12) . ? C325 C327 1.499(13) . ? C309 C310 1.323(15) . ? C309 C313 1.44(2) . ? C309 C413 1.436(15) . ? C348 H348 0.9500 . ? C348 C349 1.384(14) . ? C355 H355 0.9500 . ? C355 C356 1.384(12) . ? N306 C318 1.306(16) . ? N306 C314 1.338(17) . ? N306 Zn42 2.062(14) . ? N306 Zn52 1.95(3) . ? N306 Zn62 2.46(15) . ? O2A C8A 1.371(15) . ? O2A C14A 1.447(16) . ? O3A C12A 1.350(18) . ? O3A C15A 1.442(17) . ? C356 H356 0.9500 . ? C338 H338 0.9500 . ? C338 C337 1.416(14) . ? C301 H301 0.9500 . ? C334 C335 1.366(13) . ? C334 C333 1.366(13) . ? C372 H372 0.9500 . ? C372 C371 1.381(12) . ? C352 C344 1.477(14) . ? C352 C353 1.368(15) . ? C352 C351 1.385(14) . ? C349 H349 0.9500 . ? C367 H367 0.9500 . ? C367 C366 1.362(13) . ? C324 C321 1.474(12) . ? C364 H364 0.9500 . ? C364 C365 1.389(13) . ? C366 H366 0.9500 . ? C359 H359 0.9500 . ? C359 C358 1.372(13) . ? C335 H335 0.9500 . ? C335 C336 1.384(13) . ? C365 H365 0.9500 . ? C327 C331 1.374(14) . ? C327 C328 1.385(14) . ? C321 C322 1.379(14) . ? C321 C320 1.389(14) . ? C369 H369 0.9500 . ? C369 C368 1.377(12) . ? C358 H358 0.9500 . ? C304 H304 0.9500 . ? C304 C305 1.370(15) . ? C308 C316 1.471(15) . ? C316 C315 1.359(15) . ? C316 C317 1.395(16) . ? C310 H310 0.9500 . ? C310 C311 1.418(15) . ? C371 H371 0.9500 . ? C331 H331 0.9500 . ? C331 C330 1.352(14) . ? C337 H337 0.9500 . ? C336 H336 0.9500 . ? C328 H328 0.9500 . ? C328 C329 1.397(14) . ? C346 H346 0.9500 . ? C346 C347 1.402(14) . ? C319 H319 0.9500 . ? C319 C320 1.417(14) . ? C330 H330 0.9500 . ? C347 H347 0.9500 . ? C323 H323 0.9500 . ? C323 C322 1.378(14) . ? O1A H1A 0.8400 . ? O1A C13A 1.406(13) . ? C322 H322 0.9500 . ? C353 H353 0.9500 . ? C353 C354 1.390(17) . ? C329 H329 0.9500 . ? C368 H368 0.9500 . ? C320 H320 0.9500 . ? C354 H354 0.9500 . ? C311 H311 0.9500 . ? C333 H333 0.9500 . ? C333 C332 1.387(15) . ? C315 H315 0.9500 . ? C315 C314 1.357(17) . ? C305 H305 0.9500 . ? C7A C8A 1.400(12) . ? C7A C12A 1.395(13) . ? C7A C4A 1.519(11) . ? C350 H350 0.9500 . ? C350 C351 1.334(17) . ? C332 H332 0.9500 . ? C340 H340 0.9500 . ? C340 C341 1.421(18) . ? C341 H341 0.9500 . ? C351 H351 0.9500 . ? C318 H318 0.9500 . ? C318 C317 1.395(18) . ? C8A C9A 1.397(12) . ? C12A C11A 1.400(13) . ? C317 H317 0.9500 . ? C2A H2A 0.9500 . ? C2A C1A 1.3900 . ? C2A C3A 1.3900 . ? C1A H1AA 0.9500 . ? C1A C6A 1.3900 . ? C6A H6A 0.9500 . ? C6A C5A 1.3900 . ? C5A C4A 1.3900 . ? C5A C13A 1.525(13) . ? C4A C3A 1.3900 . ? C3A H3A 0.9500 . ? C314 H314 0.9500 . ? C11A H11A 0.9500 . ? C11A C10A 1.369(14) . ? C10A H10A 0.9500 . ? C10A C9A 1.379(14) . ? C9A H9A 0.9500 . ? C14A H14A 0.9800 . ? C14A H14B 0.9800 . ? C14A H14C 0.9800 . ? C313 H313 0.9500 . ? C313 C312 1.36(2) . ? C13A H13A 0.9900 . ? C13A H13B 0.9900 . ? C312 H312 0.9500 . ? C15A H15A 0.9800 . ? C15A H15B 0.9800 . ? C15A H15C 0.9800 . ? I406 Zn43 2.536(10) . ? Zn43 I405 2.507(11) . ? I302 Zn31 2.530(7) . ? Zn31 I301 2.504(7) . ? I408 Zn44 2.554(11) . ? Zn44 I407 2.502(11) . ? I312 Zn36 2.557(11) . ? Zn36 I311 2.561(14) . ? I404 Zn42 2.558(14) . ? Zn42 I403 2.511(14) . ? I410 Zn45 2.513(13) . ? I409 Zn45 2.492(12) . ? I512 Zn56 2.46(2) . ? I511 Zn56 2.39(3) . ? I503 Zn52 2.60(4) . ? I504 Zn52 2.48(4) . ? I501 Zn51 2.527(18) . ? I502 Zn51 2.550(18) . ? I604 Zn62 2.48(4) . ? I603 Zn62 2.60(4) . ? C4B C3B 1.3900 . ? C4B C5B 1.3900 . ? C4B C7B 1.480(19) . ? C3B H3B 0.9500 . ? C3B C2B 1.3900 . ? C2B H2B 0.9500 . ? C2B C1B 1.3900 . ? C1B H1B 0.9500 . ? C1B C6B 1.3900 . ? C6B H6B 0.9500 . ? C6B C5B 1.3900 . ? C5B C13B 1.499(17) . ? O3B C12B 1.37(2) . ? O3B C15B 1.44(2) . ? O2B C8B 1.387(19) . ? O2B C14B 1.43(2) . ? C7B C12B 1.3900 . ? C7B C8B 1.3900 . ? C12B C11B 1.3900 . ? C11B H11B 0.9500 . ? C11B C10B 1.3900 . ? C10B H10B 0.9500 . ? C10B C9B 1.3900 . ? C9B H9B 0.9500 . ? C9B C8B 1.3900 . ? C14B H14D 0.9800 . ? C14B H14E 0.9800 . ? C14B H14F 0.9800 . ? C819 H81A 0.9900 . ? C819 H81B 0.9900 . ? C819 C824 1.531(13) . ? C819 C820 1.530(13) . ? C824 H82A 0.9900 . ? C824 H82B 0.9900 . ? C824 C823 1.535(13) . ? C823 H82C 0.9900 . ? C823 H82D 0.9900 . ? C823 C822 1.540(13) . ? C822 H82E 0.9900 . ? C822 H82F 0.9900 . ? C822 C821 1.537(13) . ? C821 H82G 0.9900 . ? C821 H82H 0.9900 . ? C821 C820 1.534(13) . ? C820 H82I 0.9900 . ? C820 H82J 0.9900 . ? C811 H81C 0.9900 . ? C811 H81D 0.9900 . ? C811 C812 1.537(13) . ? C811 C810 1.529(13) . ? C812 H81E 0.9900 . ? C812 H81F 0.9900 . ? C812 C807 1.532(13) . ? C807 H80A 0.9900 . ? C807 H80B 0.9900 . ? C807 C808 1.536(13) . ? C808 H80C 0.9900 . ? C808 H80D 0.9900 . ? C808 C809 1.529(13) . ? C809 H80E 0.9900 . ? C809 H80F 0.9900 . ? C809 C810 1.528(13) . ? C810 H81G 0.9900 . ? C810 H81H 0.9900 . ? C816 H81I 0.9900 . ? C816 H81J 0.9900 . ? C816 C815 1.533(13) . ? C816 C817 1.537(13) . ? C815 H81K 0.9900 . ? C815 H81L 0.9900 . ? C815 C814 1.533(13) . ? C814 H81M 0.9900 . ? C814 H81N 0.9900 . ? C814 C813 1.536(13) . ? C813 H81O 0.9900 . ? C813 H81P 0.9900 . ? C813 C818 1.537(13) . ? C818 H81Q 0.9900 . ? C818 H81R 0.9900 . ? C818 C817 1.532(13) . ? C817 H81S 0.9900 . ? C817 H81T 0.9900 . ? O1B H1BA 0.8400 . ? O1B C13B 1.414(14) . ? C13B H13C 0.9900 . ? C13B H13D 0.9900 . ? C15B H15D 0.9800 . ? C15B H15E 0.9800 . ? C15B H15F 0.9800 . ? C804 H80G 0.9900 . ? C804 H80H 0.9900 . ? C804 C805 1.535(13) . ? C804 C803 1.536(13) . ? C805 H80I 0.9900 . ? C805 H80J 0.9900 . ? C805 C806 1.533(13) . ? C806 H80K 0.9900 . ? C806 H80L 0.9900 . ? C806 C801 1.540(13) . ? C801 H80M 0.9900 . ? C801 H80N 0.9900 . ? C801 C802 1.538(13) . ? C802 H80O 0.9900 . ? C802 H80P 0.9900 . ? C802 C803 1.542(13) . ? C803 H80Q 0.9900 . ? C803 H80R 0.9900 . ? C413 H413 0.9500 . ? C413 C412 1.359(18) . ? C412 H412 0.9500 . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Zn41 N301 C301 C302 -170.8(7) . . . . ? Zn41 N301 C305 C304 171.6(11) . . . . ? Zn41 N323 C366 C367 177.0(10) 1_455 . . . ? Zn41 N323 C365 C364 -178.2(9) 1_455 . . . ? Zn46 N305 C311 C310 -178.1(10) 4_655 . . . ? Zn46 N305 C412 C413 -178.6(16) 4_655 . . . ? Zn46 N324 C372 C371 -175.2(9) . . . . ? Zn46 N324 C368 C369 177.4(12) . . . . ? Zn33 N317 C348 C349 -171.6(8) 4_565 . . . ? Zn33 N317 C347 C346 172.8(9) 4_565 . . . ? Zn33 N311 C330 C331 172.8(10) . . . . ? Zn33 N311 C329 C328 -175.8(11) . . . . ? Zn35 N319 C355 C356 -179.1(8) . . . . ? Zn35 N319 C359 C358 -179.8(9) . . . . ? Zn35 N318 C354 C353 176.4(12) . . . . ? Zn35 N318 C350 C351 -176.3(11) . . . . ? Zn34 N313 C337 C338 171.7(7) . . . . ? Zn34 N313 C341 C340 -175.6(12) . . . . ? Zn34 N312 C336 C335 -169.3(10) . . . . ? Zn34 N312 C332 C333 168.4(16) . . . . ? Zn32 N307 C319 C320 -176.6(9) . . . . ? Zn32 N307 C323 C322 178.6(11) . . . . ? Zn32 N306 C318 C317 -171.6(15) . . . . ? Zn32 N306 C314 C315 170.7(13) . . . . ? N322 C362 C370 C369 175.0(10) . . . . ? N322 C362 C370 C371 -7.2(13) . . . . ? N322 C361 C363 C367 0.7(13) . . . . ? N322 C361 C363 C364 178.9(9) . . . . ? N320 C362 C370 C369 -4.8(14) . . . . ? N320 C362 C370 C371 173.0(9) . . . . ? N315 C342 C339 C338 2.6(12) . . . . ? N315 C342 C339 C340 -178.2(10) . . . . ? N303 C307 C309 C310 -19.8(14) . . . . ? N303 C307 C309 C313 -152(2) . . . . ? N303 C307 C309 C413 150.6(12) . . . . ? N321 C361 C363 C367 -177.7(9) . . . . ? N321 C361 C363 C364 0.5(13) . . . . ? N314 C342 C339 C338 -175.0(8) . . . . ? N314 C342 C339 C340 4.2(13) . . . . ? N310 C326 C334 C335 0.8(16) . . . . ? N310 C326 C334 C333 -176.8(12) . . . . ? N310 C325 C327 C331 2.2(17) . . . . ? N310 C325 C327 C328 -177.5(11) . . . . ? N302 C308 C316 C315 15.7(17) . . . . ? N302 C308 C316 C317 -165.2(12) . . . . ? N319 C355 C356 C357 -1.0(16) . . . . ? N319 C359 C358 C357 -1.2(19) . . . . ? N309 C325 C327 C331 -179.0(11) . . . . ? N309 C325 C327 C328 1.4(17) . . . . ? N309 C324 C321 C322 -173.0(11) . . . . ? N309 C324 C321 C320 8.2(16) . . . . ? N317 C348 C349 C345 0.7(15) . . . . ? N308 C326 C334 C335 -179.8(10) . . . . ? N308 C326 C334 C333 2.6(17) . . . . ? N308 C324 C321 C322 8.2(15) . . . . ? N308 C324 C321 C320 -170.6(10) . . . . ? N307 C319 C320 C321 -2.8(19) . . . . ? N307 C323 C322 C321 -1(2) . . . . ? N304 C307 C309 C310 162.1(11) . . . . ? N304 C307 C309 C313 30(3) . . . . ? N304 C307 C309 C413 -27.4(16) . . . . ? N304 C308 C316 C315 -163.6(12) . . . . ? N304 C308 C316 C317 15.5(17) . . . . ? N324 C372 C371 C370 -3.2(16) . . . . ? N318 C350 C351 C352 -2(2) . . . . ? C303 C302 C301 N301 0.4(13) . . . . ? C303 C304 C305 N301 -1(2) . . . . ? C342 N315 C343 N316 -1.0(11) . . . . ? C342 N315 C343 C345 176.5(7) . . . . ? C342 N314 C344 N316 -1.2(12) . . . . ? C342 N314 C344 C352 179.3(7) . . . . ? C342 C339 C338 C337 -176.0(8) . . . . ? C342 C339 C340 C341 172.5(12) . . . . ? C362 N322 C361 N321 -1.1(13) . . . . ? C362 N322 C361 C363 -179.3(7) . . . . ? C362 N320 C360 N321 -7.1(13) . . . . ? C362 N320 C360 C357 172.8(8) . . . . ? C362 C370 C369 C368 178.8(11) . . . . ? C362 C370 C371 C372 -176.7(9) . . . . ? C306 N303 C307 N304 2.4(13) . . . . ? C306 N303 C307 C309 -175.6(8) . . . . ? C306 N302 C308 N304 0.9(14) . . . . ? C306 N302 C308 C316 -178.4(9) . . . . ? C306 C303 C302 C301 175.6(8) . . . . ? C306 C303 C304 C305 -175.3(11) . . . . ? C345 C346 C347 N317 -3.5(19) . . . . ? C339 C338 C337 N313 -1.7(15) . . . . ? C339 C340 C341 N313 9(2) . . . . ? C361 N322 C362 N320 2.3(12) . . . . ? C361 N322 C362 C370 -177.5(8) . . . . ? C361 N321 C360 N320 8.0(13) . . . . ? C361 N321 C360 C357 -171.8(8) . . . . ? C361 C363 C367 C366 178.4(10) . . . . ? C361 C363 C364 C365 -179.6(10) . . . . ? C302 C303 C306 N303 -10.5(12) . . . . ? C302 C303 C306 N302 168.7(8) . . . . ? C302 C303 C304 C305 3.9(16) . . . . ? C363 C367 C366 N323 0.5(19) . . . . ? C363 C364 C365 N323 1.9(18) . . . . ? C343 N315 C342 N314 2.2(11) . . . . ? C343 N315 C342 C339 -175.1(7) . . . . ? C343 N316 C344 N314 2.2(12) . . . . ? C343 N316 C344 C352 -178.3(7) . . . . ? C343 C345 C349 C348 178.1(8) . . . . ? C343 C345 C346 C347 -176.9(10) . . . . ? C370 C369 C368 N324 -1(2) . . . . ? C307 N303 C306 N302 -4.3(12) . . . . ? C307 N303 C306 C303 174.9(7) . . . . ? C307 N304 C308 N302 -2.5(15) . . . . ? C307 N304 C308 C316 176.8(9) . . . . ? C307 C309 C310 C311 177.5(11) . . . . ? C307 C309 C313 C312 -177(3) . . . . ? C307 C309 C413 C412 -175.7(15) . . . . ? C360 N320 C362 N322 1.5(13) . . . . ? C360 N320 C362 C370 -178.8(8) . . . . ? C360 N321 C361 N322 -3.7(12) . . . . ? C360 N321 C361 C363 174.5(8) . . . . ? C360 C357 C356 C355 176.9(9) . . . . ? C360 C357 C358 C359 -175.8(10) . . . . ? C326 N310 C325 N309 -4.0(16) . . . . ? C326 N310 C325 C327 174.8(9) . . . . ? C326 N308 C324 N309 -7.1(15) . . . . ? C326 N308 C324 C321 171.6(9) . . . . ? C326 C334 C335 C336 -179.0(11) . . . . ? C326 C334 C333 C332 177.9(14) . . . . ? C325 N310 C326 N308 0.4(15) . . . . ? C325 N310 C326 C334 179.8(9) . . . . ? C325 N309 C324 N308 4.1(15) . . . . ? C325 N309 C324 C321 -174.5(9) . . . . ? C325 C327 C331 C330 -179.0(11) . . . . ? C325 C327 C328 C329 176.2(12) . . . . ? C309 C310 C311 N305 1(2) . . . . ? C309 C313 C312 N305 -2(7) . . . . ? C309 C413 C412 N305 -5(3) . . . . ? C348 N317 C347 C346 -1.9(17) . . . . ? C355 N319 C359 C358 -0.9(18) . . . . ? N306 C318 C317 C316 -3(3) . . . . ? O2A C8A C9A C10A 179.2(14) . . . . ? O3A C12A C11A C10A 179.9(13) . . . . ? C356 C357 C360 N320 169.8(9) . . . . ? C356 C357 C360 N321 -10.3(13) . . . . ? C356 C357 C358 C359 2.1(16) . . . . ? C338 C339 C340 C341 -8.3(19) . . . . ? C301 N301 C305 C304 -2.1(18) . . . . ? C334 C335 C336 N312 1(2) . . . . ? C334 C333 C332 N312 2(3) . . . . ? C372 N324 C368 C369 -1(2) . . . . ? C352 C353 C354 N318 2(2) . . . . ? C349 C345 C343 N315 174.2(8) . . . . ? C349 C345 C343 N316 -8.1(12) . . . . ? C349 C345 C346 C347 7.3(16) . . . . ? C367 C363 C364 C365 -1.3(17) . . . . ? C344 N314 C342 N315 -1.2(12) . . . . ? C344 N314 C342 C339 176.1(7) . . . . ? C344 N316 C343 N315 -1.0(11) . . . . ? C344 N316 C343 C345 -178.5(7) . . . . ? C344 C352 C353 C354 179.3(11) . . . . ? C344 C352 C351 C350 -179.2(11) . . . . ? C324 N309 C325 N310 1.9(16) . . . . ? C324 N309 C325 C327 -176.8(9) . . . . ? C324 N308 C326 N310 4.7(15) . . . . ? C324 N308 C326 C334 -174.7(9) . . . . ? C324 C321 C322 C323 -177.6(12) . . . . ? C324 C321 C320 C319 179.5(10) . . . . ? C364 C363 C367 C366 0.2(17) . . . . ? C366 N323 C365 C364 -1.3(18) . . . . ? C359 N319 C355 C356 2.0(16) . . . . ? C335 C334 C333 C332 0(2) . . . . ? C365 N323 C366 C367 0.0(18) . . . . ? C327 C331 C330 N311 4(2) . . . . ? C327 C328 C329 N311 2(2) . . . . ? C369 C370 C371 C372 1.2(16) . . . . ? C358 C357 C360 N320 -12.3(14) . . . . ? C358 C357 C360 N321 167.5(9) . . . . ? C358 C357 C356 C355 -1.0(15) . . . . ? C304 C303 C306 N303 168.6(9) . . . . ? C304 C303 C306 N302 -12.1(13) . . . . ? C304 C303 C302 C301 -3.6(14) . . . . ? C308 N302 C306 N303 2.8(13) . . . . ? C308 N302 C306 C303 -176.4(8) . . . . ? C308 N304 C307 N303 0.8(14) . . . . ? C308 N304 C307 C309 178.7(9) . . . . ? C308 C316 C315 C314 177.8(14) . . . . ? C308 C316 C317 C318 -178.5(14) . . . . ? C316 C315 C314 N306 4(3) . . . . ? C310 C309 C313 C312 42(4) . . . . ? C310 C309 C413 C412 -5(2) . . . . ? C371 C370 C369 C368 0.9(18) . . . . ? C331 C327 C328 C329 -4(2) . . . . ? C337 N313 C341 C340 -6(2) . . . . ? C336 N312 C332 C333 -2(3) . . . . ? C328 C327 C331 C330 1(2) . . . . ? C346 C345 C343 N315 -1.5(12) . . . . ? C346 C345 C343 N316 176.1(9) . . . . ? C346 C345 C349 C348 -6.0(14) . . . . ? C319 N307 C323 C322 -1(2) . . . . ? C330 N311 C329 C328 2(2) . . . . ? C347 N317 C348 C349 3.2(15) . . . . ? C323 N307 C319 C320 3.0(18) . . . . ? C322 C321 C320 C319 0.6(17) . . . . ? C353 C352 C344 N314 159.1(10) . . . . ? C353 C352 C344 N316 -20.4(13) . . . . ? C353 C352 C351 C350 0.7(19) . . . . ? C329 N311 C330 C331 -4.9(19) . . . . ? C368 N324 C372 C371 3.0(17) . . . . ? C320 C321 C322 C323 1.3(19) . . . . ? C354 N318 C350 C351 3(2) . . . . ? C311 N305 C312 C313 -41(5) . . . . ? C311 N305 C412 C413 13(3) . . . . ? C333 C334 C335 C336 -1.5(19) . . . . ? C315 C316 C317 C318 1(2) . . . . ? C305 N301 C301 C302 2.5(14) . . . . ? C7A C8A C9A C10A -1(2) . . . . ? C7A C12A C11A C10A -2(2) . . . . ? C7A C4A C3A C2A -177.5(9) . . . . ? C350 N318 C354 C353 -3(2) . . . . ? C332 N312 C336 C335 1(2) . . . . ? C340 C339 C338 C337 4.9(14) . . . . ? C341 N313 C337 C338 2.4(17) . . . . ? C351 C352 C344 N314 -21.0(13) . . . . ? C351 C352 C344 N316 159.5(10) . . . . ? C351 C352 C353 C354 -0.6(18) . . . . ? C318 N306 C314 C315 -7(3) . . . . ? C8A C7A C12A O3A 179.6(12) . . . . ? C8A C7A C12A C11A 1(2) . . . . ? C8A C7A C4A C5A 109.9(11) . . . . ? C8A C7A C4A C3A -72.6(13) . . . . ? C12A C7A C8A O2A 179.8(12) . . . . ? C12A C7A C8A C9A 0(2) . . . . ? C12A C7A C4A C5A -72.7(13) . . . . ? C12A C7A C4A C3A 104.8(12) . . . . ? C12A C11A C10A C9A 1(2) . . . . ? C317 C316 C315 C314 -1(2) . . . . ? C2A C1A C6A C5A 0.0 . . . . ? C1A C2A C3A C4A 0.0 . . . . ? C1A C6A C5A C4A 0.0 . . . . ? C1A C6A C5A C13A 175.7(12) . . . . ? C6A C5A C4A C7A 177.5(9) . . . . ? C6A C5A C4A C3A 0.0 . . . . ? C6A C5A C13A O1A 25.6(19) . . . . ? C5A C4A C3A C2A 0.0 . . . . ? C4A C7A C8A O2A -2.7(18) . . . . ? C4A C7A C8A C9A 178.0(12) . . . . ? C4A C7A C12A O3A 2.2(18) . . . . ? C4A C7A C12A C11A -176.4(11) . . . . ? C4A C5A C13A O1A -158.7(11) . . . . ? C3A C2A C1A C6A 0.0 . . . . ? C314 N306 C318 C317 6(3) . . . . ? C11A C10A C9A C8A 1(2) . . . . ? C14A O2A C8A C7A -172.2(12) . . . . ? C14A O2A C8A C9A 7(2) . . . . ? C313 C309 C310 C311 -43(2) . . . . ? C13A C5A C4A C7A 1.7(12) . . . . ? C13A C5A C4A C3A -175.8(12) . . . . ? C312 N305 C311 C310 42(2) . . . . ? C15A O3A C12A C7A -179.0(17) . . . . ? C15A O3A C12A C11A -1(2) . . . . ? Zn43 N317 C348 C349 -171.0(8) 4_565 . . . ? Zn43 N317 C347 C346 172.8(10) 4_565 . . . ? Zn43 N311 C330 C331 167.5(11) . . . . ? Zn43 N311 C329 C328 -171.2(12) . . . . ? Zn31 N301 C301 C302 -172.6(7) . . . . ? Zn31 N301 C305 C304 173.1(10) . . . . ? Zn31 N323 C366 C367 173.5(10) 1_455 . . . ? Zn31 N323 C365 C364 -174.7(9) 1_455 . . . ? Zn44 N313 C337 C338 168.0(9) . . . . ? Zn44 N313 C341 C340 -175.4(14) . . . . ? Zn44 N312 C336 C335 175.9(11) . . . . ? Zn44 N312 C332 C333 -177.3(16) . . . . ? Zn36 N305 C311 C310 -178.2(10) 4_655 . . . ? Zn36 N305 C312 C313 179(4) 4_655 . . . ? Zn36 N324 C372 C371 -174.3(9) . . . . ? Zn36 N324 C368 C369 176.6(12) . . . . ? Zn42 N307 C319 C320 -178.3(10) . . . . ? Zn42 N307 C323 C322 -179.7(11) . . . . ? Zn42 N306 C318 C317 -176.2(15) . . . . ? Zn42 N306 C314 C315 175.5(14) . . . . ? Zn45 N319 C355 C356 -178.7(9) . . . . ? Zn45 N319 C359 C358 179.7(10) . . . . ? Zn45 N318 C354 C353 177.8(12) . . . . ? Zn45 N318 C350 C351 -177.8(11) . . . . ? Zn56 N305 C311 C310 -179.6(11) 4_655 . . . ? Zn56 N324 C372 C371 -170.0(11) . . . . ? Zn56 N324 C368 C369 172.6(13) . . . . ? Zn52 N307 C319 C320 175.4(13) . . . . ? Zn52 N307 C323 C322 -171.0(14) . . . . ? Zn52 N306 C318 C317 172.2(19) . . . . ? Zn52 N306 C314 C315 -176.2(17) . . . . ? Zn51 N301 C301 C302 -179(4) . . . . ? Zn51 N301 C305 C304 179(2) . . . . ? Zn51 N323 C366 C367 -164.3(14) 1_455 . . . ? Zn51 N323 C365 C364 157.4(14) 1_455 . . . ? Zn62 N307 C319 C320 178(4) . . . . ? Zn62 N307 C323 C322 -169(7) . . . . ? Zn62 N306 C318 C317 149(3) . . . . ? Zn62 N306 C314 C315 -165(3) . . . . ? C4B C3B C2B C1B 0.0 . . . . ? C4B C5B C13B O1B 173(4) . . . . ? C4B C7B C12B O3B -3(3) . . . . ? C4B C7B C12B C11B 179(2) . . . . ? C4B C7B C8B O2B -2(3) . . . . ? C4B C7B C8B C9B -179(2) . . . . ? C3B C4B C5B C6B 0.0 . . . . ? C3B C4B C5B C13B 178(2) . . . . ? C3B C4B C7B C12B 89(2) . . . . ? C3B C4B C7B C8B -92(2) . . . . ? C3B C2B C1B C6B 0.0 . . . . ? C2B C1B C6B C5B 0.0 . . . . ? C1B C6B C5B C4B 0.0 . . . . ? C1B C6B C5B C13B -177(3) . . . . ? C6B C5B C13B O1B -10(5) . . . . ? C5B C4B C3B C2B 0.0 . . . . ? C5B C4B C7B C12B -84(2) . . . . ? C5B C4B C7B C8B 95(2) . . . . ? O3B C12B C11B C10B -178(3) . . . . ? C7B C4B C3B C2B -173(2) . . . . ? C7B C4B C5B C6B 173(2) . . . . ? C7B C4B C5B C13B -9(3) . . . . ? C7B C12B C11B C10B 0.0 . . . . ? C12B C7B C8B O2B 177(2) . . . . ? C12B C7B C8B C9B 0.0 . . . . ? C12B C11B C10B C9B 0.0 . . . . ? C11B C10B C9B C8B 0.0 . . . . ? C10B C9B C8B O2B -176(3) . . . . ? C10B C9B C8B C7B 0.0 . . . . ? C8B C7B C12B O3B 178(3) . . . . ? C8B C7B C12B C11B 0.0 . . . . ? C14B O2B C8B C7B -178(5) . . . . ? C14B O2B C8B C9B -2(6) . . . . ? C819 C824 C823 C822 54(5) . . . . ? C824 C819 C820 C821 46(6) . . . . ? C824 C823 C822 C821 -59(4) . . . . ? C823 C822 C821 C820 57(4) . . . . ? C822 C821 C820 C819 -51(5) . . . . ? C820 C819 C824 C823 -47(5) . . . . ? C811 C812 C807 C808 62(3) . . . . ? C812 C811 C810 C809 59(4) . . . . ? C812 C807 C808 C809 -57(3) . . . . ? C807 C808 C809 C810 54(4) . . . . ? C808 C809 C810 C811 -55(4) . . . . ? C810 C811 C812 C807 -63(3) . . . . ? C816 C815 C814 C813 57(4) . . . . ? C815 C816 C817 C818 57(4) . . . . ? C815 C814 C813 C818 -56(4) . . . . ? C814 C813 C818 C817 58(4) . . . . ? C813 C818 C817 C816 -58(4) . . . . ? C817 C816 C815 C814 -57(5) . . . . ? C15B O3B C12B C7B 176(5) . . . . ? C15B O3B C12B C11B -7(6) . . . . ? C804 C805 C806 C801 57(4) . . . . ? C805 C804 C803 C802 55(4) . . . . ? C805 C806 C801 C802 -59(3) . . . . ? C806 C801 C802 C803 58(3) . . . . ? C801 C802 C803 C804 -56(4) . . . . ? C803 C804 C805 C806 -56(4) . . . . ? C413 C309 C310 C311 6.8(19) . . . . ? C412 N305 C311 C310 -10(2) . . . . ? 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 -0.0000 0.0000 -1.0000 -0.0076 0.0172 0.0418 0.9999 -1.9999 -2.0006 0.0328 0.2234 0.0033 -0.0000 1.0000 -1.9997 -0.0144 -0.0602 0.1228 -0.9999 1.9999 1.0005 -0.0405 -0.2061 0.0385 2.0001 1.0000 -1.9997 0.0853 -0.0611 0.1185 14.8051 0.6756 -18.3450 0.5987 0.2459 0.7623 1.0000 0.0000 0.0000 0.0499 -0.0004 -0.0021 -1.0001 -1.0000 -2.0003 -0.0660 0.1296 0.0467 -1.0001 -1.0000 0.9997 -0.0431 0.0779 -0.0788 1.0001 1.0000 -0.9997 0.0431 -0.0779 0.0788 0.0000 -0.0000 1.0000 0.0076 -0.0172 -0.0418 -1.0000 -0.0000 -0.0000 -0.0499 0.0004 0.0021 -2.0000 -0.0001 1.0000 -0.0921 -0.0164 -0.0376