#------------------------------------------------------------------------------ #$Date: 2024-06-13 05:30:55 +0300 (Thu, 13 Jun 2024) $ #$Revision: 292346 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/18/1571820.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_1571820 loop_ _publ_author_name 'Carroll, Robert C.' 'Coles, Simon J.' _publ_section_title ; Statistical optimization of guest uptake in crystalline sponges: grading structural outcomes. ; _journal_coeditor_code LT5068 _journal_issue 4 _journal_name_full IUCrJ _journal_paper_doi 10.1107/S2052252524004871 _journal_volume 11 _journal_year 2024 _chemical_formula_moiety 'C36 H24 I6 N12 Zn3, 1.727(C6 H12)' _chemical_formula_sum 'C46.36 H44.73 I6 N12 Zn3' _chemical_formula_weight 1727.54 _chemical_name_systematic ; catena-[bis(mu-2,4,6-tri(pyridin-4-yl)-1,3,5-triazine)-hexaiodo-tri-zinc cyclohexane solvate ; _space_group_crystal_system monoclinic _space_group_IT_number 15 _space_group_name_Hall '-C 2yc' _space_group_name_H-M_alt 'C 1 2/c 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_creation_date 2024-01-31 _audit_creation_method ; Olex2 1.5-alpha (compiled 2023.11.24 svn.r209d9fb2 for OlexSys, GUI svn.r6869) ; _cell_angle_alpha 90 _cell_angle_beta 100.420(2) _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 34.3474(9) _cell_length_b 15.1342(3) _cell_length_c 29.5974(9) _cell_measurement_reflns_used 8256 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 73.4780 _cell_measurement_theta_min 2.6830 _cell_volume 15131.6(7) _computing_cell_refinement 'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)' _computing_data_collection 'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)' _computing_data_reduction 'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)' _computing_molecular_graphics 'Olex2 1.5-alpha (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5-alpha (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2016/6 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _diffrn_ambient_environment N~2~ _diffrn_ambient_temperature 100(2) _diffrn_detector 'hybrid pixel array detector' _diffrn_detector_area_resol_mean 10 _diffrn_detector_dtime 0.000 _diffrn_detector_type 'Rigaku, HyPix 6000HE' _diffrn_measured_fraction_theta_full 0.992 _diffrn_measured_fraction_theta_max 0.991 _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 -144.00-101.00 0.50 1.60 -- -103.00 -29.00 178.00 86 2 \w -69.00 -44.00 0.50 1.60 -- -103.00 61.00-180.00 50 3 \w -68.00 -37.00 0.50 1.60 -- -103.00 61.00 -90.00 62 4 \w -56.00 -31.00 0.50 1.60 -- -103.00 61.00-120.00 50 5 \w -63.00 -35.00 0.50 1.60 -- -103.00 125.00 0.00 56 6 \w -106.00 -79.00 0.50 1.60 -- -103.00 125.00 0.00 54 7 \w -72.00 -46.00 0.50 1.60 -- -103.00 77.00 -60.00 52 8 \w -61.00 -36.00 0.50 1.60 -- -103.00 61.00 -30.00 50 9 \w -68.00 -43.00 0.50 1.60 -- -103.00 61.00 90.00 50 10 \w -104.00 -34.00 0.50 1.60 -- -103.00 77.00 150.00 140 11 \w 89.00 149.00 0.50 1.60 -- 101.75 29.00 -20.00 120 12 \w 30.00 70.00 0.50 1.60 -- 101.75 -61.00 -90.00 80 13 \w 37.00 72.00 0.50 1.60 -- 101.75 -61.00 30.00 70 14 \w 29.00 67.00 0.50 1.60 -- 101.75 -61.00 90.00 76 15 \w 34.00 68.00 0.50 1.60 -- 101.75 -61.00-120.00 68 16 \w 30.00 73.00 0.50 1.60 -- 101.75 -61.00 60.00 86 17 \w 29.00 64.00 0.50 1.60 -- 101.75 -61.00 -30.00 70 18 \w 37.00 63.00 0.50 1.60 -- 101.75 -61.00 0.00 52 19 \w 32.00 73.00 0.50 1.60 -- 101.75 -61.00 150.00 82 20 \w 31.00 72.00 0.50 1.60 -- 101.75 -61.00-150.00 82 21 \w -10.00 17.00 0.50 0.40 -- -46.61 29.00 -20.00 54 22 \w -90.00 -44.00 0.50 0.40 -- -46.61 -29.00 178.00 92 23 \w 34.00 121.00 0.50 0.40 -- 46.61 29.00 -20.00 174 24 \w -25.00 21.00 0.50 0.40 -- 46.61 -29.00 178.00 92 25 \w -12.00 13.00 0.50 0.40 -- -46.61 19.00 150.00 50 26 \w -4.00 29.00 0.50 0.40 -- -46.61 19.00-120.00 66 27 \w -23.00 27.00 0.50 0.40 -- 46.61 -19.00 30.00 100 ; _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 -0.0088827000 _diffrn_orient_matrix_UB_12 -0.0075407000 _diffrn_orient_matrix_UB_13 -0.0527630000 _diffrn_orient_matrix_UB_21 0.0417848000 _diffrn_orient_matrix_UB_22 -0.0378844000 _diffrn_orient_matrix_UB_23 0.0007581000 _diffrn_orient_matrix_UB_31 -0.0160312000 _diffrn_orient_matrix_UB_32 -0.0941447000 _diffrn_orient_matrix_UB_33 0.0039385000 _diffrn_radiation_collimation 0.3 _diffrn_radiation_monochromator 'Varimax focusing mirrors' _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0359 _diffrn_reflns_av_unetI/netI 0.0360 _diffrn_reflns_Laue_measured_fraction_full 0.992 _diffrn_reflns_Laue_measured_fraction_max 0.991 _diffrn_reflns_limit_h_max 38 _diffrn_reflns_limit_h_min -41 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_l_max 34 _diffrn_reflns_limit_l_min -35 _diffrn_reflns_number 48974 _diffrn_reflns_point_group_measured_fraction_full 0.992 _diffrn_reflns_point_group_measured_fraction_max 0.991 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 68.241 _diffrn_reflns_theta_min 2.616 _diffrn_source 'Rotating anode' _diffrn_source_current 30.0 _diffrn_source_power 1.2 _diffrn_source_target Cu _diffrn_source_type 'Rigaku 007 HF' _diffrn_source_voltage 40.0 _exptl_absorpt_coefficient_mu 20.584 _exptl_absorpt_correction_T_max 0.426 _exptl_absorpt_correction_T_min 0.132 _exptl_absorpt_correction_type analytical _exptl_absorpt_process_details ; CrysAlisPro 1.171.41.122a (Rigaku Oxford Diffraction, 2021) Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by R.C. Clark & J.S. Reid. (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour colourless _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.517 _exptl_crystal_description block _exptl_crystal_F_000 6519 _exptl_crystal_size_max 0.22 _exptl_crystal_size_mid 0.09 _exptl_crystal_size_min 0.05 _refine_diff_density_max 1.378 _refine_diff_density_min -0.490 _refine_diff_density_rms 0.162 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.061 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 910 _refine_ls_number_reflns 13719 _refine_ls_number_restraints 586 _refine_ls_restrained_S_all 1.045 _refine_ls_R_factor_all 0.0759 _refine_ls_R_factor_gt 0.0641 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.1156P)^2^+78.6523P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1991 _refine_ls_wR_factor_ref 0.2075 _reflns_Friedel_coverage 0.000 _reflns_number_gt 10910 _reflns_number_total 13719 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file lt5068.cif _cod_data_source_block 4_1_24b _cod_database_code 1571820 _shelx_shelxl_version_number 2016/6 _chemical_oxdiff_formula '(Zn3 I6 H12 N24 C36) (C15 H16 O3) (C6 H12)3' _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 0.426 _shelx_estimated_absorpt_t_min 0.093 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups 2. Restrained distances C829-C830 = C829-C828 = C830-C825 = C825-C826 = C826-C827 = C827-C828 1.54 with sigma of 0.02 C808-C809 = C808-C807 = C809-C810 = C810-C811 = C811-C812 = C812-C807 1.54 with sigma of 0.02 C806-C805 = C806-C801 = C805-C804 = C804-C803 = C803-C802 = C802-C801 1.54 with sigma of 0.02 C819-C824 = C819-C820 = C824-C823 = C823-C822 = C822-C821 = C821-C820 1.54 with sigma of 0.02 C813-C818 = C813-C814 = C818-C817 = C817-C816 = C816-C815 = C815-C814 1.54 with sigma of 0.02 C829-C825 = C829-C827 = C830-C826 = C825-C827 = C826-C828 2.54 with sigma of 0.04 C808-C810 = C808-C812 = C809-C811 = C810-C812 = C811-C807 2.54 with sigma of 0.04 C806-C804 = C806-C802 = C805-C803 = C804-C802 = C803-C801 2.54 with sigma of 0.04 C819-C823 = C819-C821 = C824-C822 = C823-C821 = C822-C820 2.54 with sigma of 0.04 C813-C817 = C813-C815 = C818-C816 = C817-C815 = C816-C814 2.54 with sigma of 0.04 I301-Zn31 \\sim I401-Zn41 with sigma of 0.02 I305-I306 \\sim I405-I406 with sigma of 0.04 C829-C830 \\sim C830-C825 \\sim C825-C826 \\sim C826-C827 \\sim C827-C828 \\sim C828-C829 with sigma of 0.02 I303-Zn32 \\sim I403-Zn42 with sigma of 0.02 C829-C827 \\sim C825-C827 \\sim C830-C828 \\sim C830-C826 \\sim C826-C828 \\sim C829-C825 with sigma of 0.04 I304-Zn32 \\sim I404-Zn42 with sigma of 0.02 I306-N312 \\sim I406-N312 with sigma of 0.04 I302-N301 \\sim I402-N301 with sigma of 0.04 I305-Zn33 \\sim I405-Zn43 with sigma of 0.02 I302-Zn31 \\sim I402-Zn41 with sigma of 0.02 I306-Zn33 \\sim I406-Zn43 with sigma of 0.02 Zn32-N306 \\sim Zn42-N306 with sigma of 0.02 Zn31-N301 \\sim Zn41-N301 with sigma of 0.02 I305-N312 \\sim I405-N312 with sigma of 0.04 Zn32-N307 \\sim Zn42-N307 with sigma of 0.02 I301-I302 \\sim I401-I402 with sigma of 0.04 I301-N301 \\sim I401-N301 with sigma of 0.04 Zn33-N312 \\sim Zn43-N312 with sigma of 0.02 I303-I304 \\sim I403-I404 with sigma of 0.04 I304-N307 \\sim I404-N307 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-N306 \\sim I404-N306 with sigma of 0.04 C808-C809 \\sim C809-C810 \\sim C810-C811 \\sim C811-C812 \\sim C812-C807 \\sim C807-C808 with sigma of 0.02 C808-C812 \\sim C810-C812 \\sim C809-C807 \\sim C809-C811 \\sim C811-C807 \\sim C808-C810 with sigma of 0.04 C806-C805 \\sim C805-C804 \\sim C804-C803 \\sim C803-C802 \\sim C802-C801 \\sim C801-C806 with sigma of 0.02 C806-C802 \\sim C804-C802 \\sim C805-C801 \\sim C805-C803 \\sim C803-C801 \\sim C806-C804 with sigma of 0.04 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 C813-C818 \\sim C818-C817 \\sim C817-C816 \\sim C816-C815 \\sim C815-C814 \\sim C814-C813 with sigma of 0.02 C813-C815 \\sim C817-C815 \\sim C818-C814 \\sim C818-C816 \\sim C816-C814 \\sim C813-C817 with sigma of 0.04 3. Uiso/Uaniso restraints and constraints C829 \\sim C830 \\sim C825 \\sim C826 \\sim C827 \\sim C828: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A C808 \\sim C809 \\sim C810 \\sim C811 \\sim C812 \\sim C807: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A C806 \\sim C805 \\sim C804 \\sim C803 \\sim C802 \\sim C801: 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 C813 \\sim C818 \\sim C817 \\sim C816 \\sim C815 \\sim C814: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A 4. Rigid body (RIGU) restrains C829, C830, C825, C826, C827, C828 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C808, C809, C810, C811, C812, C807 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C806, C805, C804, C803, C802, C801 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 C813, C818, C817, C816, C815, C814 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 5. Others Fixed Sof: I303(0.57301) I304(0.57301) I305(0.59909) I306(0.59909) Zn32(0.57301) I301(0.41539) I302(0.41539) Zn33(0.59909) Zn31(0.41539) I402(0.53797) Zn41(0.53797) I401(0.53797) I405(0.37368) Zn43(0.37368) I406(0.37368) I502(0.04661) I501(0.04661) Zn51(0.04661) I505(0.02724) Zn53(0.02724) I506(0.02724) I404(0.42699) Zn42(0.42699) I403(0.42699) C808(0.35875) H80A(0.35875) H80B(0.35875) C809(0.35875) H80C(0.35875) H80D(0.35875) C810(0.35875) H81A(0.35875) H81B(0.35875) C811(0.35875) H81C(0.35875) H81D(0.35875) C812(0.35875) H81E(0.35875) H81F(0.35875) C807(0.35875) H80E(0.35875) H80F(0.35875) C806(0.37602) H80G(0.37602) H80H(0.37602) C805(0.37602) H80I(0.37602) H80J(0.37602) C804(0.37602) H80K(0.37602) H80L(0.37602) C803(0.37602) H80M(0.37602) H80N(0.37602) C802(0.37602) H80O(0.37602) H80P(0.37602) C801(0.37602) H80Q(0.37602) H80R(0.37602) C832(0.32563) H83C(0.32563) H83D(0.32563) C831(0.32563) H83E(0.32563) H83F(0.32563) C833(0.32563) H83G(0.32563) H83H(0.32563) C819(0.30334) H81G(0.30334) H81H(0.30334) C824(0.30334) H82A(0.30334) H82B(0.30334) C823(0.30334) H82C(0.30334) H82D(0.30334) C822(0.30334) H82E(0.30334) H82F(0.30334) C821(0.30334) H82G(0.30334) H82H(0.30334) C820(0.30334) H82I(0.30334) H82J(0.30334) C813(0.25808) H81I(0.25808) H81J(0.25808) C818(0.25808) H81K(0.25808) H81L(0.25808) C817(0.25808) H81M(0.25808) H81N(0.25808) C816(0.25808) H81O(0.25808) H81P(0.25808) C815(0.25808) H81Q(0.25808) H81R(0.25808) C814(0.25808) H81S(0.25808) H81T(0.25808) C829(0.2682) H82K(0.2682) H82L(0.2682) C830(0.2682) H83A(0.2682) H83B(0.2682) C825(0.2682) H82M(0.2682) H82N(0.2682) C826(0.2682) H82O(0.2682) H82P(0.2682) C827(0.2682) H82Q(0.2682) H82R(0.2682) C828(0.2682) H82S(0.2682) H82T(0.2682) Fixed Uiso: I502(0.08) I501(0.08) Zn51(0.08) I505(0.08) Zn53(0.08) I506(0.08) 6.a Secondary CH2 refined with riding coordinates: C808(H80A,H80B), C809(H80C,H80D), C810(H81A,H81B), C811(H81C,H81D), C812(H81E, H81F), C807(H80E,H80F), C806(H80G,H80H), C805(H80I,H80J), C804(H80K,H80L), C803(H80M,H80N), C802(H80O,H80P), C801(H80Q,H80R), C832(H83C,H83D), C831(H83E, H83F), C833(H83G,H83H), C819(H81G,H81H), C824(H82A,H82B), C823(H82C,H82D), C822(H82E,H82F), C821(H82G,H82H), C820(H82I,H82J), C813(H81I,H81J), C818(H81K, H81L), C817(H81M,H81N), C816(H81O,H81P), C815(H81Q,H81R), C814(H81S,H81T), C829(H82K,H82L), C830(H83A,H83B), C825(H82M,H82N), C826(H82O,H82P), C827(H82Q, H82R), C828(H82S,H82T) 6.b Aromatic/amide H refined with riding coordinates: C317(H317), C318(H318), C313(H313), C315(H315), C335(H335), C314(H314), C312(H312), C322(H322), C323(H323), C336(H336), C333(H333), C311(H311), C331(H331), C332(H332), C330(H330), C320(H320), C304(H304), C319(H319), C310(H310), C328(H328), C305(H305), C329(H329), C301(H301), C302(H302) ; _shelx_res_file ; TITL 2022ncs7196a_rc1_a.res in C2/c 2022ncs7196a_rc1.res created by SHELXL-2016/6 at 16:01:23 on 31-Jan-2024 REM Old TITL 2022NCS7196a_RC1 in C2/c REM SHELXT solution in C2/c REM R1 0.357, Rweak 0.051, Alpha 0.069, Orientation as input REM Formula found by SHELXT: C38 N10 Zn52 I505 CELL 1.54184 34.3474 15.1342 29.5974 90 100.42 90 ZERR 8 0.0009 0.0003 0.0009 0 0.002 0 LATT 7 SYMM -X,+Y,0.5-Z SFAC C H I N Zn UNIT 370.91 357.81 48 96 24 DFIX 1.54 C829 C830 C829 C828 C830 C825 C825 C826 C826 C827 C827 C828 SADI I301 Zn31 I401 Zn41 DANG 2.54 C829 C825 C829 C827 C830 C826 C825 C827 C826 C828 SADI 0.04 I305 I306 I405 I406 SADI C829 C830 C830 C825 C825 C826 C826 C827 C827 C828 C828 C829 SADI I303 Zn32 I403 Zn42 SADI 0.04 C829 C827 C825 C827 C830 C828 C830 C826 C826 C828 C829 C825 SADI I304 Zn32 I404 Zn42 SIMU C829 C830 C825 C826 C827 C828 SADI 0.04 I306 N312 I406 N312 RIGU C829 C830 C825 C826 C827 C828 SADI 0.04 I302 N301 I402 N301 SADI I305 Zn33 I405 Zn43 SADI I302 Zn31 I402 Zn41 SADI I306 Zn33 I406 Zn43 SADI Zn32 N306 Zn42 N306 SADI Zn31 N301 Zn41 N301 SADI 0.04 I305 N312 I405 N312 SADI Zn32 N307 Zn42 N307 SADI 0.04 I301 I302 I401 I402 SADI 0.04 I301 N301 I401 N301 SADI Zn33 N312 Zn43 N312 SADI 0.04 I303 I304 I403 I404 SADI 0.04 I304 N307 I404 N307 SADI 0.04 I303 N307 I403 N307 SADI 0.04 I303 N306 I403 N306 SADI 0.04 I304 N306 I404 N306 DFIX 1.54 C808 C809 C808 C807 C809 C810 C810 C811 C811 C812 C812 C807 DANG 2.54 C808 C810 C808 C812 C809 C811 C810 C812 C811 C807 SADI C808 C809 C809 C810 C810 C811 C811 C812 C812 C807 C807 C808 SADI 0.04 C808 C812 C810 C812 C809 C807 C809 C811 C811 C807 C808 C810 SIMU C808 C809 C810 C811 C812 C807 RIGU C808 C809 C810 C811 C812 C807 DFIX 1.54 C806 C805 C806 C801 C805 C804 C804 C803 C803 C802 C802 C801 DANG 2.54 C806 C804 C806 C802 C805 C803 C804 C802 C803 C801 SADI C806 C805 C805 C804 C804 C803 C803 C802 C802 C801 C801 C806 SADI 0.04 C806 C802 C804 C802 C805 C801 C805 C803 C803 C801 C806 C804 SIMU C806 C805 C804 C803 C802 C801 RIGU C806 C805 C804 C803 C802 C801 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 C813 C818 C813 C814 C818 C817 C817 C816 C816 C815 C815 C814 DANG 2.54 C813 C817 C813 C815 C818 C816 C817 C815 C816 C814 SADI C813 C818 C818 C817 C817 C816 C816 C815 C815 C814 C814 C813 SADI 0.04 C813 C815 C817 C815 C818 C814 C818 C816 C816 C814 C813 C817 SIMU C813 C818 C817 C816 C815 C814 RIGU C813 C818 C817 C816 C815 C814 L.S. 4 0 0 PLAN 53 SIZE 0.05 0.09 0.22 TEMP -173(2) CONF BOND $H list 4 MORE -1 fmap 2 53 acta OMIT -11 3 7 OMIT -7 1 5 OMIT -5 1 2 OMIT -1 1 5 OMIT 0 0 6 OMIT 1 3 0 OMIT 3 3 13 OMIT 5 1 4 REM REM REM WGHT 0.115600 78.652298 FVAR 0.06597 PART 8 I303 3 0.383798 0.262305 0.447735 10.57301 0.06367 0.03004 = 0.06494 0.00459 0.00190 -0.00423 I304 3 0.473543 0.344169 0.359668 10.57301 0.05772 0.05958 = 0.05451 0.00495 0.00166 0.01376 PART 1 I305 3 0.118032 0.261917 0.075693 10.59909 0.20687 0.06189 = 0.38664 -0.01048 -0.20302 -0.00078 I306 3 0.157449 0.436213 -0.031329 10.59909 0.11654 0.33088 = 0.21945 -0.16481 -0.06102 0.06547 PART 8 ZN32 5 0.419996 0.373933 0.406606 10.57301 0.04665 0.02549 = 0.04960 0.00213 -0.00568 0.00219 PART 1 I301 3 0.373853 0.844717 0.806961 10.41539 0.12663 0.04482 = 0.09075 0.00935 0.00142 0.01032 I302 3 0.268866 0.770444 0.702751 10.41539 0.10031 0.05579 = 0.18330 -0.04467 0.03527 -0.01987 ZN33 5 0.133080 0.409528 0.043033 10.59909 0.09553 0.08402 = 0.20125 -0.05683 -0.08508 0.03247 ZN31 5 0.329413 0.863871 0.729495 10.41539 0.08066 0.03131 = 0.10218 -0.00510 0.00224 0.00398 PART 0 N308 4 0.280673 0.551003 0.224324 11.00000 0.05196 0.03761 = 0.08232 0.00025 -0.01978 0.00065 N306 4 0.439989 0.474885 0.452768 11.00000 0.05655 0.04410 = 0.06550 -0.00081 -0.01260 -0.00404 N309 4 0.316714 0.678290 0.251025 11.00000 0.06098 0.03567 = 0.08439 -0.00628 -0.01042 -0.00050 N310 4 0.266683 0.687838 0.184890 11.00000 0.06063 0.03408 = 0.08317 0.00162 -0.01592 0.00646 N307 4 0.378114 0.449692 0.362037 11.00000 0.05871 0.04102 = 0.07460 -0.00148 -0.01800 -0.00087 N303 4 0.467653 0.857364 0.581354 11.00000 0.06387 0.04473 = 0.08070 0.00022 -0.01869 0.00071 N302 4 0.433839 0.724094 0.560294 11.00000 0.06469 0.04684 = 0.06794 0.00097 -0.00960 0.00243 N305 4 0.585459 1.011225 0.541122 11.00000 0.06499 0.05788 = 0.09751 0.00677 -0.02347 -0.00696 N304 4 0.486371 0.767466 0.523442 11.00000 0.06085 0.04929 = 0.07061 -0.00158 -0.01818 -0.00570 N312 4 0.175411 0.470718 0.090957 11.00000 0.07151 0.04924 = 0.10433 -0.00918 -0.03489 0.00716 C308 1 0.458063 0.711262 0.531218 11.00000 0.06254 0.04475 = 0.06806 -0.00189 -0.01294 -0.00353 C316 1 0.453550 0.627261 0.504628 11.00000 0.05920 0.04729 = 0.07042 -0.00071 -0.01399 -0.00127 C309 1 0.522894 0.901107 0.546328 11.00000 0.05589 0.03714 = 0.08726 -0.00472 -0.02243 0.00008 N311 4 0.312647 1.001126 0.219609 11.00000 0.11795 0.03815 = 0.11756 0.00422 0.02363 -0.00854 C325 1 0.294802 0.721864 0.217101 11.00000 0.05451 0.03507 = 0.08452 -0.00001 -0.00722 0.00199 C317 1 0.475814 0.608587 0.471240 11.00000 0.05280 0.04735 = 0.06739 0.00094 -0.01402 -0.00427 AFIX 43 H317 2 0.495837 0.648231 0.465590 11.00000 -1.20000 AFIX 0 C318 1 0.468521 0.531957 0.446437 11.00000 0.05879 0.04416 = 0.06260 0.00170 -0.01074 -0.00042 AFIX 43 H318 2 0.484200 0.518703 0.423958 11.00000 -1.20000 AFIX 0 C324 1 0.308258 0.592770 0.253353 11.00000 0.05361 0.03606 = 0.08135 -0.00258 -0.00963 0.00193 C307 1 0.489844 0.838266 0.550259 11.00000 0.06486 0.04365 = 0.07007 -0.00287 -0.01500 -0.00122 C327 1 0.300384 0.819848 0.216717 11.00000 0.07075 0.03941 = 0.08836 0.00506 -0.00020 -0.00331 C326 1 0.261808 0.600482 0.189706 11.00000 0.05338 0.03252 = 0.08100 -0.00029 -0.01310 0.00140 C321 1 0.331205 0.542829 0.291804 11.00000 0.05207 0.03949 = 0.07633 -0.00516 -0.01573 0.00309 N301 4 0.360856 0.847672 0.676060 11.00000 0.13757 0.04342 = 0.11505 -0.00296 0.04386 0.01115 C306 1 0.439698 0.797778 0.585056 11.00000 0.06477 0.05187 = 0.06950 -0.00146 -0.01467 0.00542 C313 1 0.537260 0.907123 0.507991 11.00000 0.07399 0.05030 = 0.08320 -0.00286 -0.01277 -0.00814 AFIX 43 H313 2 0.526295 0.872760 0.481922 11.00000 -1.20000 AFIX 0 C315 1 0.425115 0.565594 0.512444 11.00000 0.07882 0.05660 = 0.07049 -0.00347 0.00728 -0.00947 AFIX 43 H315 2 0.409740 0.575121 0.535646 11.00000 -1.20000 AFIX 0 C303 1 0.412674 0.814816 0.616732 11.00000 0.07685 0.04621 = 0.08247 -0.00042 0.00069 0.00703 C334 1 0.231487 0.555353 0.154648 11.00000 0.05533 0.04056 = 0.08250 -0.00089 -0.01806 0.00613 C335 1 0.207555 0.601756 0.120854 11.00000 0.07459 0.04522 = 0.09028 -0.00867 -0.02334 0.01225 AFIX 43 H335 2 0.209947 0.664058 0.118545 11.00000 -1.20000 AFIX 0 C314 1 0.420058 0.490819 0.485590 11.00000 0.07054 0.05032 = 0.07896 -0.00525 0.00841 -0.01225 AFIX 43 H314 2 0.401069 0.448478 0.491184 11.00000 -1.20000 AFIX 0 C312 1 0.568767 0.964581 0.506171 11.00000 0.07102 0.04643 = 0.09245 0.00160 -0.01959 -0.00839 AFIX 43 H312 2 0.578381 0.969715 0.478140 11.00000 -1.20000 AFIX 0 C322 1 0.326400 0.453313 0.297296 11.00000 0.07495 0.04275 = 0.08704 0.00011 -0.02724 -0.00505 AFIX 43 H322 2 0.306207 0.422475 0.277233 11.00000 -1.20000 AFIX 0 C323 1 0.351011 0.408046 0.332101 11.00000 0.08621 0.04149 = 0.08582 0.00112 -0.02614 -0.00445 AFIX 43 H323 2 0.348320 0.345824 0.334459 11.00000 -1.20000 AFIX 0 C336 1 0.179862 0.555603 0.090233 11.00000 0.07972 0.04492 = 0.10430 -0.00835 -0.03958 0.01559 AFIX 43 H336 2 0.162987 0.588174 0.067150 11.00000 -1.20000 AFIX 0 C333 1 0.226632 0.465528 0.156713 11.00000 0.07239 0.03700 = 0.12182 -0.00087 -0.04008 0.00121 AFIX 43 H333 2 0.242611 0.431561 0.179966 11.00000 -1.20000 AFIX 0 C311 1 0.571397 1.004609 0.579143 11.00000 0.09345 0.10262 = 0.10376 -0.03498 -0.01162 -0.04448 PART 4 AFIX 43 H311 2 0.582981 1.039691 0.604675 11.00000 -1.20000 AFIX 0 PART 0 C331 1 0.280710 0.874888 0.183483 11.00000 0.08914 0.04391 = 0.13864 0.01360 -0.02803 0.00021 AFIX 43 H331 2 0.262630 0.850666 0.158451 11.00000 -1.20000 AFIX 0 C332 1 0.198128 0.425500 0.124405 11.00000 0.08116 0.04178 = 0.13829 -0.00240 -0.05725 0.00744 AFIX 43 H332 2 0.194543 0.363416 0.126037 11.00000 -1.20000 AFIX 0 C330 1 0.286770 0.964540 0.185867 11.00000 0.09638 0.05137 = 0.16847 0.04199 0.00538 0.01121 AFIX 43 H330 2 0.272143 1.001386 0.162883 11.00000 -1.20000 AFIX 0 C320 1 0.357989 0.584411 0.326075 11.00000 0.09276 0.03687 = 0.10334 0.00192 -0.03996 -0.00351 AFIX 43 H320 2 0.360352 0.646959 0.326369 11.00000 -1.20000 AFIX 0 C304 1 0.379158 0.767401 0.614113 11.00000 0.11959 0.06436 = 0.10725 -0.01938 0.02822 -0.01504 AFIX 43 H304 2 0.373710 0.720881 0.592336 11.00000 -1.20000 AFIX 0 C319 1 0.380529 0.535777 0.358791 11.00000 0.09980 0.03917 = 0.09892 0.00191 -0.05210 -0.00244 AFIX 43 H319 2 0.399404 0.565734 0.380961 11.00000 -1.20000 AFIX 0 C310 1 0.540462 0.949019 0.584052 11.00000 0.09957 0.09040 = 0.08499 -0.01733 -0.01203 -0.03704 AFIX 43 H310 2 0.531630 0.944083 0.612567 11.00000 -1.20000 AFIX 0 C328 1 0.325428 0.858818 0.251497 11.00000 0.14897 0.03868 = 0.11128 0.00321 -0.02771 -0.01524 AFIX 43 H328 2 0.339129 0.823903 0.275982 11.00000 -1.20000 AFIX 0 C305 1 0.352789 0.785672 0.642625 11.00000 0.11576 0.06372 = 0.14504 -0.00928 0.04790 -0.01079 AFIX 43 H305 2 0.328459 0.754301 0.638852 11.00000 -1.20000 AFIX 0 C329 1 0.331229 0.949583 0.251617 11.00000 0.17981 0.04360 = 0.11417 0.00305 -0.01630 -0.02081 AFIX 43 H329 2 0.349504 0.975136 0.276055 11.00000 -1.20000 AFIX 0 C301 1 0.393923 0.893852 0.678799 11.00000 0.11680 0.09142 = 0.14472 -0.03805 0.04491 -0.03014 AFIX 43 H301 2 0.399469 0.939113 0.701283 11.00000 -1.20000 AFIX 0 C302 1 0.420159 0.878507 0.650455 11.00000 0.11124 0.08407 = 0.12383 -0.05093 0.01828 -0.01485 AFIX 43 H302 2 0.443905 0.912003 0.653904 11.00000 -1.20000 AFIX 0 PART 2 I402 3 0.256030 0.783253 0.683317 10.53797 0.20976 0.06574 = 0.34039 -0.08763 0.18915 -0.06360 ZN41 5 0.318502 0.863385 0.717452 10.53797 0.19503 0.03444 = 0.14896 0.00638 0.09671 0.01752 I401 3 0.357557 0.829012 0.796576 10.53797 0.36691 0.09078 = 0.14802 0.05857 0.11854 0.11577 I405 3 0.120285 0.260499 0.070668 10.37368 0.05632 0.02769 = 0.09969 -0.00271 -0.02895 -0.00141 ZN43 5 0.136392 0.409527 0.038611 10.37368 0.04097 0.03501 = 0.06809 -0.00603 -0.01437 0.00665 I406 3 0.160504 0.446973 -0.034749 10.37368 0.05910 0.09570 = 0.06466 -0.02208 -0.00017 0.00175 PART 3 I502 3 0.240169 0.812538 0.643294 10.04661 10.08000 I501 3 0.321620 0.794700 0.773183 10.04661 10.08000 ZN51 5 0.300697 0.866994 0.689554 10.04661 10.08000 I505 3 0.117837 0.246293 0.103144 10.02724 10.08000 ZN53 5 0.124608 0.398691 0.069963 10.02724 10.08000 I506 3 0.145391 0.415892 -0.009457 10.02724 10.08000 PART 9 I404 3 0.477201 0.348616 0.363008 10.42699 0.14735 0.13146 = 0.13312 -0.01014 -0.03013 0.05308 ZN42 5 0.421182 0.378483 0.404329 10.42699 0.09708 0.06359 = 0.11296 -0.00675 -0.04768 0.00054 I403 3 0.381908 0.266357 0.440566 10.42699 0.15656 0.06449 = 0.14256 0.01799 -0.05450 -0.02825 PART 0 C808 1 0.417290 0.286679 0.589640 10.35875 0.11084 0.14955 = 0.05671 -0.00397 0.01735 -0.00344 AFIX 23 H80A 2 0.423988 0.315232 0.561939 10.35875 -1.20000 H80B 2 0.432180 0.316836 0.617101 10.35875 -1.20000 AFIX 0 C809 1 0.428269 0.189436 0.590515 10.35875 0.12093 0.14795 = 0.06338 -0.04113 0.03064 -0.00497 AFIX 23 H80C 2 0.457318 0.184195 0.593088 10.35875 -1.20000 H80D 2 0.415795 0.162149 0.561038 10.35875 -1.20000 AFIX 0 C810 1 0.415630 0.138252 0.629803 10.35875 0.12869 0.12317 = 0.12889 -0.00112 0.05140 0.02504 AFIX 23 H81A 2 0.421059 0.074677 0.626079 10.35875 -1.20000 H81B 2 0.431837 0.158036 0.659172 10.35875 -1.20000 AFIX 0 C811 1 0.372216 0.149739 0.632341 10.35875 0.11622 0.12165 = 0.11674 0.01356 0.03805 0.01790 AFIX 23 H81C 2 0.366750 0.122959 0.661066 10.35875 -1.20000 H81D 2 0.355701 0.119160 0.606092 10.35875 -1.20000 AFIX 0 C812 1 0.361627 0.248126 0.631157 10.35875 0.10066 0.11674 = 0.07163 0.00270 0.02587 0.00669 AFIX 23 H81E 2 0.332851 0.254786 0.630456 10.35875 -1.20000 H81F 2 0.375788 0.277004 0.659419 10.35875 -1.20000 AFIX 0 C807 1 0.372714 0.293709 0.589129 10.35875 0.10986 0.14277 = 0.07514 0.01558 0.01876 -0.00422 AFIX 23 H80E 2 0.364989 0.356748 0.588941 10.35875 -1.20000 H80F 2 0.358052 0.265912 0.560818 10.35875 -1.20000 AFIX 0 C806 1 0.465308 0.716668 0.347548 10.37602 0.09594 0.13910 = 0.11023 -0.01127 0.03052 0.01036 AFIX 23 H80G 2 0.488303 0.691688 0.368710 10.37602 -1.20000 H80H 2 0.440903 0.694505 0.357073 10.37602 -1.20000 AFIX 0 C805 1 0.466289 0.686346 0.298621 10.37602 0.11584 0.15893 = 0.12108 -0.03926 0.01395 0.00385 AFIX 23 H80I 2 0.462659 0.621472 0.296750 10.37602 -1.20000 H80J 2 0.492575 0.700082 0.291123 10.37602 -1.20000 AFIX 0 C804 1 0.434276 0.730457 0.263266 10.37602 0.10307 0.18538 = 0.11449 -0.04781 0.01117 0.01690 AFIX 23 H80K 2 0.407810 0.712565 0.268787 10.37602 -1.20000 H80L 2 0.436813 0.710976 0.231998 10.37602 -1.20000 AFIX 0 C803 1 0.438345 0.831734 0.266723 10.37602 0.10517 0.18764 = 0.10182 -0.03158 -0.00755 0.02783 AFIX 23 H80M 2 0.464745 0.850247 0.261251 10.37602 -1.20000 H80N 2 0.417913 0.860403 0.243458 10.37602 -1.20000 AFIX 0 C802 1 0.433031 0.858625 0.315277 10.37602 0.11287 0.16797 = 0.09239 -0.03548 -0.02606 0.02444 AFIX 23 H80O 2 0.407070 0.837591 0.321015 10.37602 -1.20000 H80P 2 0.433673 0.923813 0.318101 10.37602 -1.20000 AFIX 0 C801 1 0.466435 0.818009 0.350762 10.37602 0.07773 0.13505 = 0.09632 -0.01312 0.01332 0.01619 AFIX 23 H80Q 2 0.463444 0.836532 0.382032 10.37602 -1.20000 H80R 2 0.492327 0.839756 0.345157 10.37602 -1.20000 AFIX 0 C832 1 0.236505 0.309804 0.463444 10.32563 0.10146 0.09916 = 0.06071 0.00316 0.01794 0.00714 AFIX 23 H83C 2 0.214078 0.339054 0.443246 10.32563 -1.20000 H83D 2 0.261466 0.333805 0.456171 10.32563 -1.20000 AFIX 0 C831 1 0.234777 0.216316 0.455820 10.32563 0.08648 0.14338 = 0.06491 0.00544 0.03431 0.02857 AFIX 23 H83E 2 0.208797 0.193636 0.460619 10.32563 -1.20000 H83F 2 0.237302 0.203770 0.423649 10.32563 -1.20000 AFIX 0 C833 1 0.234452 0.327789 0.513845 10.32563 0.08641 0.18776 = 0.07974 0.01738 0.02483 0.02522 AFIX 23 H83G 2 0.236545 0.392185 0.519658 10.32563 -1.20000 H83H 2 0.208499 0.307801 0.520102 10.32563 -1.20000 AFIX 0 PART 1 C819 1 0.373441 0.416990 0.200720 10.30334 0.14379 0.12959 = 0.06196 -0.02266 -0.00922 -0.01220 AFIX 23 H81G 2 0.377202 0.353981 0.193613 10.30334 -1.20000 H81H 2 0.348638 0.421685 0.213170 10.30334 -1.20000 AFIX 0 C824 1 0.407871 0.446460 0.237669 10.30334 0.10436 0.16376 = 0.06869 -0.02055 0.00136 0.00278 AFIX 23 H82A 2 0.411899 0.402110 0.262669 10.30334 -1.20000 H82B 2 0.400842 0.503134 0.250844 10.30334 -1.20000 AFIX 0 C823 1 0.446701 0.458334 0.219968 10.30334 0.12209 0.15859 = 0.10033 -0.01507 0.02970 0.01417 AFIX 23 H82C 2 0.457060 0.399625 0.213320 10.30334 -1.20000 H82D 2 0.466461 0.486633 0.244136 10.30334 -1.20000 AFIX 0 C822 1 0.441201 0.515067 0.176401 10.30334 0.12800 0.14089 = 0.10605 -0.01754 0.02760 0.00666 AFIX 23 H82E 2 0.435335 0.576615 0.184309 10.30334 -1.20000 H82F 2 0.466207 0.515527 0.164208 10.30334 -1.20000 AFIX 0 C821 1 0.407892 0.481279 0.139315 10.30334 0.16623 0.09857 = 0.09051 -0.03127 0.02830 0.00052 AFIX 23 H82G 2 0.415796 0.423730 0.127879 10.30334 -1.20000 H82H 2 0.403968 0.523261 0.113234 10.30334 -1.20000 AFIX 0 C820 1 0.368749 0.469867 0.156270 10.30334 0.14277 0.09586 = 0.07547 -0.02150 -0.00477 -0.00879 AFIX 23 H82I 2 0.357826 0.528853 0.161304 10.30334 -1.20000 H82J 2 0.349589 0.439430 0.132289 10.30334 -1.20000 AFIX 0 PART 0 C813 1 0.315181 0.518883 0.462295 10.25808 0.06758 0.11905 = 0.17110 -0.02316 0.00047 -0.05216 AFIX 23 H81I 2 0.339759 0.548824 0.457577 10.25808 -1.20000 H81J 2 0.316135 0.457278 0.451300 10.25808 -1.20000 AFIX 0 C818 1 0.313871 0.517711 0.513852 10.25808 0.06310 0.13944 = 0.16866 -0.04210 -0.00649 -0.02722 AFIX 23 H81K 2 0.291466 0.480529 0.519321 10.25808 -1.20000 H81L 2 0.338623 0.491347 0.530836 10.25808 -1.20000 AFIX 0 C817 1 0.309065 0.611236 0.531847 10.25808 0.07917 0.14741 = 0.19555 -0.04811 -0.02314 -0.00805 AFIX 23 H81M 2 0.307176 0.608631 0.564803 10.25808 -1.20000 H81N 2 0.332509 0.647244 0.528780 10.25808 -1.20000 AFIX 0 C816 1 0.271743 0.654217 0.504717 10.25808 0.07607 0.14838 = 0.19917 -0.01961 -0.01913 -0.01840 AFIX 23 H81O 2 0.269355 0.715215 0.515986 10.25808 -1.20000 H81P 2 0.248185 0.620555 0.509753 10.25808 -1.20000 AFIX 0 C815 1 0.273003 0.656553 0.453271 10.25808 0.07723 0.13335 = 0.20427 -0.01091 -0.00175 -0.03998 AFIX 23 H81Q 2 0.247708 0.680921 0.436556 10.25808 -1.20000 H81R 2 0.294506 0.696716 0.448050 10.25808 -1.20000 AFIX 0 C814 1 0.279740 0.565617 0.433666 10.25808 0.07884 0.12309 = 0.18518 0.00185 0.00523 -0.05034 AFIX 23 H81S 2 0.255745 0.528991 0.432881 10.25808 -1.20000 H81T 2 0.284253 0.572329 0.401743 10.25808 -1.20000 AFIX 0 PART 2 C829 1 0.451836 0.485276 0.201468 10.26820 0.14357 0.11353 = 0.16006 0.01540 0.08529 0.01211 AFIX 23 H82K 2 0.477812 0.484319 0.191438 10.26820 -1.20000 H82L 2 0.454541 0.520690 0.229988 10.26820 -1.20000 AFIX 0 C830 1 0.439191 0.390214 0.210801 10.26820 0.13321 0.10762 = 0.13727 -0.01314 0.05306 -0.00430 AFIX 23 H83A 2 0.437436 0.354246 0.182566 10.26820 -1.20000 H83B 2 0.459181 0.362972 0.235102 10.26820 -1.20000 AFIX 0 C825 1 0.398726 0.391942 0.226120 10.26820 0.12630 0.08937 = 0.11020 -0.02233 0.03901 -0.01767 AFIX 23 H82M 2 0.401318 0.422932 0.255972 10.26820 -1.20000 H82N 2 0.390076 0.330619 0.230477 10.26820 -1.20000 AFIX 0 C826 1 0.367214 0.438864 0.190501 10.26820 0.14315 0.08181 = 0.11314 -0.03067 0.03926 -0.00127 AFIX 23 H82O 2 0.362560 0.404484 0.161568 10.26820 -1.20000 H82P 2 0.341978 0.441761 0.202145 10.26820 -1.20000 AFIX 0 C827 1 0.380593 0.532928 0.180879 10.26820 0.15610 0.09178 = 0.15817 -0.00509 0.05897 0.00708 AFIX 23 H82Q 2 0.383746 0.568785 0.209284 10.26820 -1.20000 H82R 2 0.360407 0.561523 0.157296 10.26820 -1.20000 AFIX 0 C828 1 0.420452 0.527515 0.163728 10.26820 0.15058 0.11512 = 0.17232 0.00573 0.05865 0.00379 AFIX 23 H82S 2 0.417296 0.491427 0.135401 10.26820 -1.20000 H82T 2 0.429062 0.587485 0.156484 10.26820 -1.20000 AFIX 0 HKLF 4 REM 2022ncs7196a_rc1_a.res in C2/c REM R1 = 0.0641 for 10910 Fo > 4sig(Fo) and 0.0759 for all 13719 data REM 910 parameters refined using 586 restraints END WGHT 0.1155 78.7012 REM Highest difference peak 1.378, deepest hole -0.490, 1-sigma level 0.162 Q1 1 0.4935 1.0257 0.2500 11.00000 0.05 1.38 Q2 1 0.5218 0.8647 0.7251 11.00000 0.05 1.22 Q3 1 0.4922 0.1865 0.2500 11.00000 0.05 1.17 Q4 1 0.2984 0.6496 0.4949 11.00000 0.05 0.74 Q5 1 0.2991 0.5789 0.4641 11.00000 0.05 0.72 Q6 1 0.4017 0.1239 0.6576 11.00000 0.05 0.65 Q7 1 0.2979 0.5274 0.4424 11.00000 0.05 0.63 Q8 1 0.1440 0.3820 -0.0014 11.00000 0.05 0.61 Q9 1 0.2374 0.7752 0.7074 11.00000 0.05 0.61 Q10 1 0.4443 0.1413 0.6205 11.00000 0.05 0.59 Q11 1 0.2801 0.6393 0.5395 11.00000 0.05 0.59 Q12 1 0.2979 0.5933 0.5789 11.00000 0.05 0.58 Q13 1 0.4404 0.7229 0.2783 11.00000 0.05 0.57 Q14 1 0.2584 0.7629 0.7391 11.00000 0.05 0.55 Q15 1 0.3614 0.7963 0.8233 11.00000 0.05 0.54 Q16 1 0.3000 0.4818 0.4996 11.00000 0.05 0.53 Q17 1 0.2921 0.4540 0.4447 11.00000 0.05 0.53 Q18 1 0.1775 0.4145 -0.0278 11.00000 0.05 0.51 Q19 1 0.4998 0.8070 0.3793 11.00000 0.05 0.51 Q20 1 0.3795 0.8036 0.7798 11.00000 0.05 0.51 Q21 1 0.3957 0.2991 0.4712 11.00000 0.05 0.49 Q22 1 0.3850 0.2136 0.5816 11.00000 0.05 0.49 Q23 1 0.4042 0.8302 0.7906 11.00000 0.05 0.49 Q24 1 0.1035 0.2835 0.1121 11.00000 0.05 0.48 Q25 1 0.1374 0.2240 0.0649 11.00000 0.05 0.48 Q26 1 0.2977 0.5205 0.5595 11.00000 0.05 0.47 Q27 1 0.4234 0.8171 0.2612 11.00000 0.05 0.47 Q28 1 0.1307 0.2956 0.0427 11.00000 0.05 0.47 Q29 1 0.2196 0.2184 0.5018 11.00000 0.05 0.47 Q30 1 0.3747 0.4992 0.1245 11.00000 0.05 0.46 Q31 1 0.3593 0.2983 0.4335 11.00000 0.05 0.46 Q32 1 0.4393 0.8921 0.2704 11.00000 0.05 0.45 Q33 1 0.4563 0.7972 0.3154 11.00000 0.05 0.45 Q34 1 0.3780 0.2285 0.4228 11.00000 0.05 0.45 Q35 1 0.4812 0.8760 0.3218 11.00000 0.05 0.44 Q36 1 0.4806 0.3959 0.3388 11.00000 0.05 0.43 Q37 1 0.2596 0.2661 0.4697 11.00000 0.05 0.43 Q38 1 0.2535 0.7395 0.6573 11.00000 0.05 0.43 Q39 1 0.4714 0.3004 0.3416 11.00000 0.05 0.43 Q40 1 0.3461 0.5276 0.1391 11.00000 0.05 0.43 Q41 1 0.1596 0.4873 -0.0597 11.00000 0.05 0.42 Q42 1 0.2815 0.4001 0.4607 11.00000 0.05 0.41 Q43 1 0.3386 0.8204 0.7561 11.00000 0.05 0.41 Q44 1 0.3453 0.4608 0.1515 11.00000 0.05 0.40 Q45 1 0.4792 0.8339 0.3373 11.00000 0.05 0.40 Q46 1 0.4112 0.4204 0.1865 11.00000 0.05 0.40 Q47 1 0.4749 0.6629 0.3314 11.00000 0.05 0.40 Q48 1 0.2240 0.3177 0.5058 11.00000 0.05 0.39 Q49 1 0.4806 0.6931 0.3378 11.00000 0.05 0.38 Q50 1 0.3847 0.3872 0.6015 11.00000 0.05 0.38 Q51 1 0.2777 0.7241 0.6933 11.00000 0.05 0.38 Q52 1 0.4747 0.3782 0.3846 11.00000 0.05 0.37 Q53 1 0.5020 0.3359 0.3456 11.00000 0.05 0.37 ; _shelx_res_checksum 46971 _shelx_hkl_file ; 0 0 2 125.07 4.82 0 0 -2 120.10 4.84 0 0 2 118.67 4.82 0 0 -3 -0.04 0.84 0 0 3 0.67 0.75 0 0 3 0.32 0.63 0 0 4 666.49 25.64 0 0 -4 652.89 25.68 0 0 4 649.29 25.65 0 0 5 0.59 1.03 0 0 5 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2 2 3 253.73 10.04 2 -2 3 249.55 10.04 2 2 3 258.80 10.00 2 2 4 2072.91 80.18 2 -2 4 2067.77 80.18 2 2 4 2052.40 80.14 2 2 5 1985.25 77.87 2 -2 5 2000.10 77.92 2 2 5 2030.88 77.92 2 2 6 2105.63 80.61 2 2 6 2021.34 80.55 2 -2 6 2102.51 80.62 2 2 7 31.15 2.03 2 2 7 32.39 2.03 2 -2 7 32.04 2.04 2 2 8 91.01 4.10 2 -2 8 87.92 4.11 2 2 8 92.66 4.09 2 2 9 23.86 1.88 2 -2 9 24.38 1.88 2 2 9 25.54 1.87 2 -2 10 37.86 2.25 2 2 10 35.09 2.22 2 2 10 34.32 2.20 2 2 11 162.31 6.89 2 -2 11 162.85 6.90 2 -2 12 174.34 7.40 2 2 12 173.79 7.39 2 2 13 19.09 1.88 2 -2 13 19.48 1.95 2 -2 14 157.83 6.83 2 2 14 154.91 6.82 2 2 15 122.92 5.71 2 -2 15 128.18 5.77 2 2 16 5.09 1.81 2 -2 16 3.75 1.88 2 -2 17 4.58 1.03 2 2 17 3.83 0.99 2 2 17 5.20 1.78 2 -2 17 5.85 1.82 -2 -2 -17 4.18 1.03 -2 2 -17 3.66 0.99 2 -2 18 35.70 1.84 2 2 18 35.87 1.83 2 -2 18 37.89 2.72 2 2 18 35.22 2.72 -2 2 -18 34.94 1.87 -2 -2 -18 32.98 1.86 2 -2 19 113.17 4.58 2 2 19 109.94 4.56 2 2 19 111.17 5.36 2 -2 19 111.11 5.40 -2 -2 -19 106.03 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5.72 10 -8 -7 1018.45 39.43 -10 -8 7 974.20 39.96 -10 -8 7 876.03 39.74 10 -8 -7 1168.77 40.43 10 -8 -7 1049.05 39.46 10 -8 -6 139.76 5.74 -10 -8 6 130.87 6.22 -10 -8 6 120.67 6.86 10 -8 -6 155.04 6.74 10 -8 -6 149.03 5.78 10 -8 -5 305.80 12.57 10 -8 -5 343.92 13.37 10 -8 -5 329.01 12.60 10 -8 -4 38.57 1.80 10 -8 -4 37.12 2.70 10 -8 -4 35.90 1.83 10 -8 -3 9.40 1.87 10 -8 -3 12.00 1.06 -10 -8 2 95.75 5.10 10 -8 -2 88.34 4.35 10 -8 -2 87.02 3.69 10 -8 -1 158.80 6.45 10 -8 -1 156.22 6.48 -10 -8 1 142.17 7.48 10 -8 -1 181.43 7.11 10 -8 -1 167.63 6.49 10 -8 0 546.54 21.57 10 -8 0 612.39 22.16 10 -8 0 542.64 21.61 10 -8 1 443.18 17.41 10 -8 1 444.51 17.45 10 -8 1 489.65 17.98 10 -8 1 433.71 17.46 10 -8 2 28.27 1.57 10 -8 2 29.19 1.47 10 -8 2 31.59 2.21 10 -8 2 29.05 2.02 10 -8 2 30.05 1.58 10 -8 3 48.03 2.24 10 -8 3 48.26 2.15 10 -8 3 45.74 2.23 10 -8 3 52.86 2.69 10 -8 4 60.73 2.93 10 -8 4 64.50 2.84 -10 -8 -4 72.66 3.23 10 -8 4 57.20 2.92 10 -8 4 68.22 3.37 -10 -8 -4 74.30 3.00 10 -8 4 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1.46 10 -10 -9 56.07 2.59 -10 -10 9 49.80 2.52 10 -10 -9 62.50 6.23 -10 -10 9 56.41 4.69 10 -10 -9 51.88 3.86 10 -10 -9 57.59 2.69 -10 -10 9 56.20 2.71 10 -10 -8 14.97 1.32 -10 -10 8 15.20 1.26 -10 -10 8 16.87 3.88 10 -10 -8 17.45 5.00 10 -10 -8 15.08 2.62 10 -10 -8 15.19 1.48 -10 -10 8 15.51 1.46 10 -10 -7 88.01 3.75 -10 -10 7 82.89 3.69 -10 -10 7 90.00 5.50 10 -10 -7 84.40 4.70 10 -10 -7 88.31 3.79 -10 -10 7 86.09 3.75 10 -10 -6 18.68 1.33 -10 -10 6 17.43 1.25 -10 -10 6 15.65 3.87 10 -10 -6 18.99 4.07 10 -10 -6 17.00 2.36 10 -10 -6 19.92 1.44 -10 -10 5 14.21 1.14 10 -10 -5 14.59 1.21 10 -10 -5 12.97 3.63 -10 -10 5 12.12 3.81 10 -10 -5 14.93 2.15 10 -10 -5 15.35 1.32 -10 -10 4 5.20 0.93 10 -10 -4 4.20 1.00 10 -10 -4 8.39 3.23 -10 -10 4 2.46 2.40 10 -10 -4 10.44 1.93 10 -10 -4 6.18 1.09 10 -10 -3 41.72 1.94 10 -10 -3 34.36 1.96 -10 -10 3 39.68 1.93 10 -10 -3 36.35 3.67 10 -10 -3 40.50 2.83 10 -10 -3 39.61 2.01 10 -10 -2 396.47 15.39 10 -10 -2 406.75 15.37 -10 -10 2 388.95 15.36 10 -10 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2.34 11 -7 -12 30.02 2.53 11 -7 -12 25.59 3.78 11 7 -12 22.47 2.51 -11 -7 12 25.18 2.29 -11 -7 12 27.87 1.89 11 -7 -11 21.20 1.35 -11 -7 11 23.13 3.16 -11 -7 11 16.68 3.16 11 -7 -11 24.53 2.24 11 7 -11 19.07 2.28 11 -7 -11 14.42 3.26 -11 -7 11 19.59 1.63 11 -7 -10 74.94 3.07 -11 -7 10 63.29 3.82 -11 -7 10 78.71 4.42 -11 -7 10 69.01 4.41 11 7 -10 62.04 3.73 11 -7 -10 74.18 3.72 11 -7 -10 69.71 4.75 -11 -7 10 69.63 3.24 -11 -7 9 0.55 3.42 -11 -7 9 0.90 1.97 11 7 -9 0.49 1.64 11 -7 -9 3.27 1.42 11 -7 -9 6.35 2.57 11 -7 -9 1.97 1.01 -11 -7 8 28.91 3.61 -11 -7 8 30.16 2.46 11 7 -8 29.21 2.23 11 -7 -8 33.01 2.15 11 -7 -8 37.59 3.15 11 7 -7 17.08 1.74 11 -7 -7 17.14 1.60 11 -7 -7 16.10 2.49 11 7 -6 27.77 2.08 11 -7 -6 32.67 2.00 11 -7 -5 34.76 2.06 11 -7 -5 37.01 2.88 11 -7 -4 361.66 14.88 11 -7 -3 2.53 1.79 11 -7 -3 1.63 1.05 11 -7 -2 209.09 8.57 11 -7 -2 212.98 8.96 11 -7 -1 255.30 10.27 11 -7 -1 253.14 10.61 11 -7 0 42.67 2.19 11 -7 0 41.58 2.62 11 -7 1 3.25 1.07 11 -7 1 2.48 1.52 11 -7 1 2.10 1.24 11 -7 2 117.01 5.31 11 -7 2 115.85 5.04 11 -7 2 117.81 5.17 11 -7 3 399.96 15.78 11 -7 3 383.77 15.64 11 -7 3 386.12 15.57 11 -7 4 36.17 2.35 11 -7 4 38.45 2.28 11 -7 5 275.75 10.99 11 -7 5 269.98 11.05 11 -7 5 312.48 11.45 11 -7 5 288.26 11.46 11 -7 5 276.08 11.01 11 -7 6 55.16 2.61 -11 -7 -6 59.05 2.90 11 -7 6 48.10 2.68 11 -7 6 73.34 3.26 11 -7 6 65.35 3.23 11 7 6 70.97 3.19 -11 -7 -6 63.87 2.75 -11 -7 -6 68.64 3.07 -11 7 -6 71.56 3.09 11 -7 6 58.67 2.65 -11 -7 -7 1.76 1.26 11 -7 7 1.75 0.77 11 7 7 3.16 1.43 11 -7 7 2.11 1.41 11 -7 7 2.21 1.42 -11 -7 -7 1.67 1.01 11 -7 7 2.02 0.82 -11 -7 -7 2.50 1.27 -11 7 -7 2.83 1.32 11 -7 8 114.23 4.60 11 7 8 106.14 5.06 11 -7 8 114.06 5.16 11 -7 8 111.71 5.20 11 -7 8 111.29 4.61 -11 -7 -8 113.09 5.04 -11 7 -8 110.44 5.00 11 7 9 50.66 2.88 11 -7 9 46.97 2.97 11 -7 9 46.19 2.25 -11 7 -9 54.24 2.82 -11 -7 -9 47.50 2.82 11 7 10 7.97 1.65 11 -7 10 9.57 1.72 -11 -7 -10 9.12 1.75 11 -7 10 8.85 1.02 -11 7 -10 6.43 1.64 -11 -7 -11 80.69 3.79 11 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6.95 1.40 11 -9 -17 6.56 1.18 -11 -9 17 11.03 3.08 -11 -9 17 8.97 1.94 -11 -9 16 86.44 4.77 11 -9 -16 77.02 3.58 -11 -9 16 79.10 3.74 -11 -9 15 3.92 1.23 -11 -9 15 5.65 3.28 11 -9 -15 0.96 3.94 -11 -9 15 2.82 1.77 11 -9 -15 4.06 1.50 -11 -9 14 11.13 1.32 11 -9 -14 12.90 1.48 -11 -9 14 18.02 3.56 11 -9 -14 11.04 3.95 -11 9 14 16.98 2.36 -11 -9 14 17.63 1.88 11 -9 -14 17.25 1.68 11 -9 -13 37.84 1.96 -11 -9 13 32.97 3.89 -11 -9 13 48.00 3.96 11 -9 -13 20.24 3.83 11 -9 -13 28.42 2.08 -11 -9 13 31.75 2.21 11 -9 -12 21.03 1.45 -11 -9 12 16.15 3.55 -11 -9 12 19.28 3.61 11 -9 -12 13.99 3.43 -11 -9 12 17.51 1.75 11 -9 -12 19.63 1.65 11 -9 -11 111.87 4.51 -11 -9 11 100.07 5.98 11 -9 -11 103.72 6.16 11 -9 -11 99.30 4.56 -11 -9 11 102.10 4.64 11 -9 -10 3.73 1.08 -11 -9 10 -0.37 3.55 -11 -9 10 3.26 3.23 11 -9 -10 2.01 2.74 11 -9 -10 3.08 1.23 -11 -9 10 1.55 1.34 11 -9 -9 12.47 1.27 -11 -9 9 12.73 3.80 -11 -9 9 18.74 3.15 11 -9 -9 22.67 2.99 11 -9 -9 16.69 1.46 -11 -9 9 17.65 1.52 11 -9 -8 71.09 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11.93 2.59 11 -9 0 17.28 1.25 -11 -9 0 16.99 2.07 -11 -9 0 13.52 3.71 11 -9 0 21.59 2.06 -11 -9 0 18.93 1.36 -11 -9 0 18.52 1.25 -11 -9 -1 2.75 1.79 11 -9 1 0.22 0.79 11 -9 1 1.10 0.92 11 -9 1 0.60 0.90 -11 -9 -1 1.27 1.86 -11 -9 -1 -2.77 3.79 11 -9 1 0.07 1.58 -11 -9 -1 1.23 1.07 11 -9 2 202.65 8.11 -11 -9 -2 177.77 8.42 -11 -9 -2 205.20 9.28 11 -9 2 200.67 8.10 11 -9 2 200.77 8.04 -11 -9 -2 200.81 8.35 -11 -9 -2 209.08 8.14 -11 -9 -2 206.85 8.12 11 -9 3 61.15 2.64 11 -9 3 58.33 2.62 11 -9 3 57.07 2.50 -11 -9 -3 57.19 3.02 -11 -9 -3 52.35 2.72 11 -9 3 51.99 2.55 -11 -9 -3 58.13 2.68 11 -9 4 164.36 6.67 -11 -9 -4 161.10 6.73 11 -9 4 175.93 6.76 -11 -9 -4 162.43 6.94 11 -9 4 177.76 6.77 11 -9 4 167.75 7.20 11 -9 4 157.12 6.70 -11 -9 -4 162.90 6.86 11 -9 5 78.91 3.58 -11 -9 -5 81.87 3.62 11 -9 5 81.61 3.48 -11 -9 -5 81.48 3.84 11 -9 5 86.35 3.61 11 -9 5 79.90 4.06 11 -9 5 83.80 3.54 -11 -9 -5 84.71 3.88 11 -9 6 299.41 11.88 11 -9 6 300.29 11.80 -11 -9 -6 295.53 11.98 11 -9 6 300.93 11.89 11 -9 6 303.36 12.36 11 -9 6 289.72 11.82 -11 -9 -6 303.40 12.15 11 -9 7 73.38 3.40 11 -9 7 76.13 3.29 -11 -9 -7 75.11 3.58 11 -9 7 74.46 3.41 11 -9 7 84.11 4.00 11 -9 7 78.67 3.35 -11 -9 -7 79.90 4.02 -11 -9 -8 13.25 1.63 11 -9 8 17.45 1.41 11 -9 8 19.43 1.41 11 -9 8 14.98 1.93 11 -9 8 16.16 1.26 -11 -9 -8 13.51 2.44 11 -9 9 33.84 1.88 -11 -9 -9 30.30 2.00 11 -9 9 33.55 1.85 11 -9 9 24.97 2.38 11 -9 9 29.24 1.70 -11 -9 -9 26.98 3.01 11 -9 10 9.92 1.39 -11 -9 -10 10.44 1.50 11 -9 10 9.97 1.32 11 -9 10 7.17 2.04 -11 -9 -10 6.09 2.81 11 -9 10 8.08 1.14 11 -9 11 385.79 14.52 11 -9 11 353.94 14.44 11 -9 11 385.84 14.49 11 -9 11 344.55 15.19 11 -9 11 364.19 14.39 11 -9 12 12.56 1.67 11 -9 12 14.15 1.57 11 -9 12 15.65 2.63 11 -9 12 13.09 1.40 -11 -9 -12 10.42 3.23 11 -9 13 25.58 1.99 11 -9 13 31.66 2.02 11 -9 13 24.29 3.06 -11 -9 -13 27.83 3.37 11 -9 13 28.69 1.83 11 -9 14 43.30 2.55 11 -9 14 47.51 2.58 11 -9 14 46.23 3.91 -11 -9 -14 37.94 3.53 11 -9 14 45.01 2.45 11 -9 15 102.05 4.31 11 -9 15 74.25 5.58 -11 -9 -15 78.65 4.88 11 -9 15 100.04 4.28 11 -9 16 57.97 2.95 11 -9 16 53.89 4.48 11 -9 17 24.99 1.93 11 -9 17 13.87 3.42 11 -9 18 1.94 1.47 11 -9 19 28.45 1.97 11 -9 20 4.29 1.35 11 -9 20 3.83 1.39 -11 -9 -20 2.79 1.42 -11 -9 -21 36.61 2.21 11 -9 21 35.56 2.17 11 -9 22 16.55 1.46 11 -9 22 13.50 1.45 -11 -9 -22 15.79 1.49 11 -9 23 1.82 1.04 -11 -9 -23 0.17 1.11 11 -9 24 7.42 1.05 11 -9 24 6.65 1.12 -11 -9 -24 7.94 1.13 11 -9 25 0.79 0.83 11 -9 25 1.64 0.92 -11 -9 -25 1.03 0.96 11 -9 26 4.17 0.76 11 -9 26 4.89 0.85 -11 -9 -26 4.07 0.92 11 -9 27 1.89 0.63 11 -9 27 1.76 0.71 -11 -9 -27 1.21 0.79 11 -11 -28 0.68 0.64 -11 -11 28 0.24 0.89 11 -11 -27 0.15 2.13 -11 -11 27 0.76 1.03 11 -11 -27 0.46 0.78 11 -11 -26 4.94 2.45 11 -11 -26 5.58 0.94 -11 -11 26 3.35 1.19 11 -11 -25 6.69 2.69 11 -11 -25 5.17 1.05 -11 -11 25 4.86 1.33 11 -11 -24 8.26 2.90 11 -11 -24 6.31 1.17 -11 -11 24 3.16 1.44 11 -11 -23 2.69 3.06 11 -11 -23 3.98 1.26 -11 -11 23 0.69 1.52 11 -11 -22 11.26 3.34 11 -11 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9.61 2.06 11 -11 -5 9.38 1.31 -11 -11 4 10.68 1.10 11 -11 -4 10.65 1.17 11 -11 -4 14.03 1.24 11 -11 -4 9.14 1.98 11 -11 -4 11.40 3.93 11 -11 -3 9.40 1.13 11 -11 -3 10.16 1.22 -11 -11 3 9.54 1.08 11 -11 -3 9.54 2.03 11 -11 -3 7.46 3.59 -11 -11 2 37.51 2.07 11 -11 -2 47.16 2.13 11 -11 -2 43.54 2.19 11 -11 -2 47.72 2.97 11 -11 -2 37.81 3.97 -11 -11 2 46.74 4.79 11 -11 -1 216.95 10.27 -11 -11 1 210.75 10.19 -11 -11 1 253.45 10.92 -11 -11 1 231.79 9.46 11 -11 -1 239.48 9.52 11 -11 -1 249.51 9.47 11 -11 0 0.80 2.99 -11 -11 0 1.76 4.18 11 -11 0 1.11 1.08 11 -11 0 2.31 0.94 -11 -11 0 2.29 1.00 -11 -11 -1 4.22 4.22 -11 -11 -1 4.20 1.08 11 -11 1 5.90 1.17 11 -11 1 4.91 0.98 -11 -11 -2 17.76 4.46 11 -11 2 15.53 1.24 11 -11 2 15.74 1.38 -11 -11 -2 15.91 1.32 -11 -11 -2 17.10 2.26 -11 -11 -2 15.63 1.34 11 -11 3 20.42 1.49 -11 -11 -3 23.03 4.53 -11 -11 -3 17.88 1.43 11 -11 3 19.01 1.48 11 -11 3 19.44 1.32 -11 -11 -3 19.34 2.35 11 -11 3 20.73 1.46 -11 -11 -3 19.29 1.52 11 -11 4 365.87 14.44 -11 -11 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134.82 7.15 11 -11 11 137.52 5.58 11 -11 11 127.61 5.51 11 -11 11 122.42 5.38 11 -11 12 76.59 3.41 -11 -11 -12 72.97 5.26 11 -11 12 78.69 3.57 11 -11 12 66.51 3.43 11 -11 12 67.14 3.28 11 -11 13 6.62 1.47 -11 -11 -13 7.16 3.80 11 -11 13 7.11 1.76 11 -11 13 6.29 1.64 11 -11 13 7.22 1.41 -11 -11 -13 6.92 3.39 11 -11 14 60.90 3.27 -11 -11 -14 58.82 4.79 11 -11 14 76.14 3.57 11 -11 14 65.73 3.30 -11 -11 -14 56.44 4.41 11 -11 14 70.03 3.24 11 -11 15 2.48 1.49 -11 -11 -15 -1.59 3.46 11 -11 15 4.82 1.84 11 -11 15 2.46 1.53 -11 -11 -15 2.17 2.65 11 -11 15 3.52 1.42 11 -11 16 25.59 1.91 11 -11 16 19.36 1.82 11 -11 16 21.73 2.21 -11 -11 -16 24.47 2.63 11 -11 17 14.51 1.63 11 -11 17 11.37 1.60 11 -11 17 13.16 2.02 -11 -11 -17 14.23 2.10 11 -11 18 15.13 1.54 11 -11 18 12.46 1.56 11 -11 18 15.85 1.95 -11 -11 -18 10.04 1.85 11 -11 19 19.10 1.60 11 -11 19 21.76 1.90 11 -11 19 17.97 1.63 11 -11 20 8.76 1.26 11 -11 20 10.01 1.53 11 -11 20 9.35 1.36 11 -11 21 23.86 1.50 11 -11 21 21.49 1.69 11 -11 21 21.23 1.55 11 -11 22 18.06 1.27 11 -11 22 15.88 1.41 11 -11 23 2.80 0.82 11 -11 23 4.00 0.98 -11 -11 -23 2.25 0.93 11 -11 24 20.87 1.16 11 -11 24 19.85 1.24 -11 -11 -24 17.20 1.27 -11 -11 -24 22.00 1.25 11 -13 -24 14.48 1.02 -11 -13 24 10.42 1.24 11 -13 -23 0.28 0.93 -11 -13 23 -0.39 1.20 11 -13 -22 -1.18 2.96 -11 -13 22 0.53 1.35 11 -13 -22 0.48 1.02 11 -13 -21 4.00 3.41 11 -13 -21 6.22 1.22 -11 -13 21 6.04 1.56 11 -13 -20 2.71 3.83 11 -13 -20 1.21 0.92 11 -13 -20 2.25 1.28 -11 -13 20 2.75 1.61 11 -13 -19 14.09 1.26 11 -13 -19 12.56 1.56 -11 -13 19 13.44 1.87 11 -13 -18 39.63 2.07 11 -13 -18 41.98 2.38 -11 -13 18 34.95 2.59 11 -13 -17 8.55 5.79 11 -13 -17 7.56 1.14 11 -13 -17 5.88 1.54 -11 -13 17 7.95 1.79 11 -13 -16 -1.77 6.59 11 -13 -16 0.25 1.05 11 -13 -16 0.94 1.46 -11 -13 16 -0.62 1.65 11 -13 -15 28.68 1.82 11 -13 -15 32.14 2.17 -11 -13 15 29.89 2.17 11 -13 -14 2.12 1.13 11 -13 -14 1.87 1.54 -11 -13 14 1.03 1.45 11 -13 -13 2.30 1.17 11 -13 -13 2.26 1.57 -11 -13 13 1.42 1.36 11 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3.60 12 -10 -6 1.59 1.02 12 -10 -6 0.80 3.87 12 -10 -6 2.19 2.06 12 -10 -6 4.34 1.17 -12 -10 6 2.62 1.06 12 -10 -5 17.07 1.29 12 -10 -5 11.98 3.60 -12 -10 5 12.07 2.70 12 -10 -5 15.50 2.31 12 -10 -5 19.67 1.41 12 -10 -4 181.54 7.27 12 -10 -4 187.36 7.30 12 -10 -4 171.40 8.03 -12 -10 4 169.02 7.97 12 -10 -4 167.36 8.24 12 -10 -3 68.74 2.94 12 -10 -3 66.18 2.98 12 -10 -3 72.21 3.85 -12 -10 3 61.79 3.88 -12 -10 3 69.37 5.06 12 -10 -2 206.03 7.79 12 -10 -2 188.56 7.80 12 -10 -2 172.14 8.50 -12 -10 2 175.88 8.37 -12 -10 2 197.51 9.12 12 -10 -2 206.17 8.55 12 -10 -1 49.64 2.36 12 -10 -1 50.00 2.29 12 -10 -1 43.16 3.64 -12 -10 1 38.81 3.25 -12 -10 1 53.10 4.76 12 -10 -1 53.36 3.22 -12 -10 1 48.27 2.52 -12 -10 0 188.78 8.48 -12 -10 0 209.94 9.36 12 -10 0 200.47 7.95 12 -10 0 206.01 7.90 -12 -10 0 191.11 8.30 -12 -10 -1 1.27 2.31 -12 -10 -1 -0.15 4.00 -12 -10 -1 2.15 2.03 12 -10 1 1.98 0.90 12 -10 1 1.90 1.01 12 -10 2 126.89 5.09 -12 -10 -2 129.49 6.90 12 -10 2 118.83 5.05 12 -10 2 123.07 4.98 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629.24 23.95 -13 -7 -7 622.05 23.48 13 -7 7 581.45 23.41 -13 7 -7 625.50 23.82 -13 -7 -7 634.11 23.88 13 -7 8 4.64 1.09 13 -7 8 2.73 1.63 13 7 8 3.83 1.56 13 -7 8 2.32 1.57 -13 -7 -8 4.34 1.63 -13 7 -8 4.99 1.63 13 -7 8 4.04 0.90 13 7 9 287.89 11.95 13 -7 9 293.98 12.05 13 -7 9 278.77 12.08 13 -7 9 285.39 11.44 -13 7 -9 288.20 11.92 -13 -7 -9 303.96 12.02 -13 -7 -10 13.02 1.52 13 7 10 15.51 1.97 13 -7 10 17.29 2.02 13 -7 10 16.72 2.19 13 -7 10 13.11 1.19 -13 -7 -10 16.75 2.08 -13 7 -10 12.86 1.97 -13 -7 -11 15.17 1.49 13 -7 11 13.31 1.99 13 -7 11 14.09 1.21 -13 -7 -11 17.17 2.19 -13 -7 -12 1.01 1.26 13 -7 12 1.42 1.30 13 -7 12 0.29 1.68 13 -7 12 0.73 0.99 -13 -7 -12 0.15 2.01 -13 -7 -13 7.78 1.36 13 -7 13 8.24 1.43 13 -7 13 7.67 1.02 13 -7 13 7.18 1.92 13 -7 13 7.54 1.19 -13 -7 -13 8.57 2.11 13 -7 14 63.66 3.08 13 -7 14 63.68 2.85 -13 -7 -14 65.58 3.06 13 -7 14 65.67 3.75 -13 -7 -14 59.09 3.90 13 -7 14 65.25 3.01 13 -7 15 158.31 6.53 -13 -7 -15 152.94 6.49 13 -7 15 155.60 6.36 13 -7 15 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3.80 13 -9 -13 4.46 3.37 13 -9 -13 5.54 1.39 -13 -9 13 4.11 1.46 -13 -9 13 7.67 1.62 13 -9 -12 33.65 1.95 -13 -9 12 31.55 4.10 -13 -9 12 44.20 4.40 13 -9 -12 35.37 3.94 13 -9 -12 36.33 2.06 -13 -9 12 31.38 2.11 -13 -9 12 35.47 2.22 13 -9 -11 14.42 1.30 -13 -9 11 14.50 3.89 -13 -9 11 16.25 4.09 13 -9 -11 13.24 3.17 13 -9 -11 15.49 1.44 -13 -9 11 12.07 1.43 -13 -9 11 14.12 1.59 13 -9 -10 73.05 3.04 -13 -9 10 72.73 4.95 -13 -9 10 71.48 5.05 13 -9 -10 62.54 4.57 13 -9 -10 69.86 3.10 -13 -9 10 60.33 3.08 -13 -9 10 63.54 3.16 13 -9 -9 12.16 1.18 -13 -9 9 15.73 4.02 -13 -9 9 14.63 3.35 13 -9 -9 12.01 2.80 13 -9 -9 10.74 1.31 -13 -9 9 7.92 1.24 -13 -9 9 10.80 1.42 13 -9 -8 49.90 2.46 -13 -9 8 48.79 4.84 -13 -9 8 50.12 4.80 -13 -9 8 48.44 3.81 -13 -9 8 44.80 3.46 13 -9 -8 59.07 3.92 13 -9 -8 56.99 2.56 -13 -9 8 52.56 2.59 -13 -9 8 51.88 2.52 13 -9 -7 237.53 9.60 -13 -9 7 220.85 10.18 -13 -9 7 209.72 10.06 -13 -9 7 249.05 10.92 13 -9 -7 259.79 10.71 13 -9 -7 256.85 9.65 -13 -9 7 249.91 9.64 -13 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1.04 -38 -2 15 6.43 1.08 -38 -2 14 2.41 2.11 -38 -2 14 0.79 1.00 -38 -2 14 -1.89 0.99 -38 -2 13 0.38 0.99 -38 -2 13 1.09 0.97 -38 -2 12 0.84 1.00 -38 -2 12 -1.24 0.97 -38 -2 11 1.33 1.02 -38 -2 11 -0.02 0.98 -38 2 11 -0.25 0.94 -38 2 10 7.39 1.04 -38 -2 10 6.14 1.06 -38 -2 10 6.77 1.12 -38 -2 9 0.23 1.75 -38 2 9 0.94 0.94 -38 -2 9 -0.04 1.07 -38 -2 8 4.45 1.79 -38 -2 8 6.64 1.12 -38 2 8 6.90 1.01 -38 -2 7 3.55 1.73 -38 -2 7 2.99 1.04 -38 2 7 2.51 0.93 -38 -2 6 5.22 1.73 -38 -2 6 4.71 1.07 -38 2 6 4.25 0.93 -38 -2 5 5.44 1.69 -38 2 5 2.65 0.88 -38 -2 5 4.91 1.05 -38 -2 4 6.77 1.66 -38 -2 4 9.07 1.12 -38 -2 3 -0.55 1.59 -38 -2 3 -0.08 0.96 -38 -2 2 9.68 1.68 -38 -2 2 6.95 1.06 -38 -2 1 1.72 1.54 -38 -2 1 2.14 1.07 -38 -2 1 1.38 0.93 -38 -2 0 9.09 1.62 -38 -2 0 8.30 1.15 -38 -2 0 8.76 1.04 -38 -2 -1 10.92 1.67 -38 -2 -1 11.23 1.17 -38 -2 -1 11.27 1.06 -38 -2 -2 29.70 2.03 -38 -2 -2 27.24 1.59 -38 -2 -2 26.57 1.49 -38 -2 -3 7.83 1.53 -38 -2 -3 6.36 1.03 -38 2 -3 6.66 0.94 -38 -2 -4 0.69 0.89 -38 2 -4 0.63 0.80 -38 -2 -5 1.45 0.86 -38 2 -5 1.06 0.74 -38 -2 -6 3.35 0.84 38 2 7 5.49 0.72 38 -2 7 5.90 0.73 -38 -2 -7 4.44 0.80 -38 -4 17 0.19 0.86 -38 -4 17 1.48 0.87 -38 -4 16 -0.60 0.91 -38 -4 16 0.36 0.91 -38 -4 15 -0.33 0.90 -38 -4 14 5.33 0.99 -38 -4 13 2.80 2.15 -38 4 13 0.25 0.75 -38 -4 13 2.40 0.95 -38 -4 12 -1.79 2.18 -38 4 12 0.72 0.76 -38 -4 12 0.31 0.95 -38 -4 12 0.37 0.99 -38 -4 11 2.32 2.24 -38 -4 11 1.49 0.96 -38 -4 11 0.46 0.99 -38 -4 10 1.91 1.01 -38 -4 10 3.49 0.96 -38 -4 9 4.08 1.86 -38 -4 9 5.53 1.05 -38 -4 8 -0.59 1.83 -38 -4 8 1.68 1.11 -38 -4 8 1.13 0.98 -38 -4 7 0.26 1.78 -38 -4 7 -0.24 1.11 -38 -4 7 0.86 0.99 -38 -4 6 5.47 1.81 -38 -4 6 4.04 1.16 -38 -4 6 5.49 1.04 -38 -4 5 -0.53 1.69 -38 -4 5 1.82 1.12 -38 -4 5 0.23 0.98 -38 -4 4 1.31 1.68 -38 -4 4 4.33 1.16 -38 -4 4 2.45 1.00 -38 -4 3 3.70 1.68 -38 -4 3 5.71 1.19 -38 -4 3 4.00 1.01 -38 -4 2 4.60 1.65 -38 -4 2 4.46 0.99 -38 -4 1 -1.49 1.62 -38 -4 1 2.40 0.95 -38 -4 0 27.23 2.06 -38 -4 0 27.56 1.54 -38 -4 -1 1.71 1.50 -38 -4 -1 0.54 1.02 -38 -4 -1 0.60 0.88 -38 -4 -2 11.17 1.59 -38 -4 -2 8.85 1.11 -38 4 -2 9.61 0.90 -38 -4 -3 -1.42 1.46 -38 -4 -3 0.11 0.94 -38 -4 -4 7.43 1.46 -38 -4 -4 7.41 0.99 -38 -4 -5 5.10 1.35 38 4 5 5.04 0.67 -38 -4 -5 5.38 0.90 -38 -6 13 1.24 1.94 -38 -6 13 -0.29 0.91 -38 -6 12 2.95 2.00 -38 -6 12 -0.50 0.93 -38 -6 11 -1.80 2.11 -38 -6 11 1.15 0.94 -38 -6 10 5.94 2.11 -38 -6 10 3.80 0.99 -38 -6 9 -0.92 2.11 -38 -6 7 2.73 1.83 -38 -6 7 0.89 1.03 -38 -6 6 6.07 1.83 -38 -6 6 3.66 1.08 -38 -6 5 5.13 1.83 -38 -6 5 3.81 1.09 -38 -6 5 4.24 0.96 -38 -6 4 6.53 1.81 -38 -6 4 5.70 1.12 -38 -6 4 7.07 1.00 -38 -6 3 9.69 1.17 -38 -6 3 8.44 1.03 -38 -6 2 3.00 1.66 -38 -6 2 1.08 1.01 -38 -6 2 -0.26 0.88 -38 -6 1 5.38 1.67 -38 -6 1 5.34 1.07 -38 -6 1 5.05 0.92 -38 -6 0 9.89 1.68 -38 -6 0 8.69 1.09 -38 -6 -1 5.65 1.53 -38 -6 -1 3.05 0.96 -39 1 17 2.68 1.68 -39 -1 17 1.21 0.86 -39 -1 17 0.69 0.76 -39 1 16 -0.35 1.77 -39 -1 16 2.03 1.84 -39 -1 16 0.16 0.89 -39 -1 16 0.04 0.78 -39 -1 15 4.31 1.97 -39 -1 15 3.29 0.98 -39 -1 15 2.98 0.85 -39 1 15 4.63 0.95 -39 -1 14 -0.36 0.94 -39 -1 14 0.86 0.83 -39 1 14 0.46 0.92 -39 -1 13 2.14 0.98 -39 1 13 2.86 0.95 -39 -1 13 2.37 0.85 -39 -1 12 -0.55 0.94 -39 1 12 1.25 0.92 -39 1 11 0.40 0.93 -39 -1 11 0.09 0.95 -39 -1 10 0.13 0.94 -39 1 10 -0.12 0.92 -39 -1 9 0.17 0.95 -39 1 9 0.61 0.91 -39 -1 8 1.92 0.96 -39 1 8 1.60 0.90 -39 -1 7 1.75 0.97 -39 1 7 3.17 0.90 -39 1 6 0.58 0.86 -39 -1 6 0.73 0.94 -39 1 5 3.66 0.90 -39 -1 5 4.77 0.97 -39 -1 4 0.03 1.49 -39 -1 4 0.84 0.92 -39 1 4 1.75 0.82 -39 -1 3 1.32 1.45 -39 1 3 0.35 0.78 -39 -1 3 -0.37 0.88 -39 -1 2 2.77 1.44 -39 -1 2 2.94 0.88 -39 -1 1 3.47 1.43 -39 -1 1 1.64 0.95 -39 -1 1 1.34 0.85 -39 -1 0 1.45 1.41 -39 -1 0 0.70 0.94 -39 -1 0 1.07 0.81 -39 -1 -1 5.46 1.36 -39 -1 -1 4.17 0.94 -39 1 -1 2.67 0.88 -39 -1 -2 -1.02 1.32 -39 -1 -2 0.84 0.87 -39 1 -2 0.23 0.84 -39 -1 -3 0.02 1.28 -39 -1 -3 1.30 0.83 -39 1 -3 0.37 0.81 -39 -1 -4 6.47 1.30 -39 -1 -4 5.76 0.88 -39 1 -4 6.69 0.84 -39 -1 -5 13.69 1.00 -39 1 -5 13.21 0.95 -39 -3 16 1.26 1.78 -39 -3 16 0.16 0.82 -39 3 16 0.61 0.72 -39 3 15 3.74 1.62 -39 -3 15 2.78 1.89 -39 3 15 1.96 0.76 -39 -3 15 1.80 0.84 -39 -3 15 1.74 0.87 -39 3 14 -0.48 0.76 -39 -3 14 0.75 0.85 -39 -3 14 -0.29 0.90 -39 3 13 1.13 0.76 -39 -3 13 1.24 0.86 -39 -3 13 0.08 0.90 -39 3 12 -0.34 0.78 -39 -3 12 -0.17 0.87 -39 -3 12 0.51 0.92 -39 -3 11 5.41 0.98 -39 3 11 3.62 0.81 -39 -3 10 1.10 0.95 -39 3 10 1.58 0.77 -39 -3 9 -0.43 0.93 -39 -3 8 -0.47 1.67 -39 -3 8 -0.04 0.94 -39 -3 7 -0.48 1.69 -39 -3 7 -0.16 0.93 -39 -3 6 4.91 1.72 -39 -3 6 4.01 0.95 -39 -3 5 4.43 1.67 -39 -3 5 3.42 1.06 -39 -3 5 4.78 0.95 -39 -3 4 6.88 1.67 -39 -3 4 6.25 0.99 -39 -3 3 13.02 1.71 -39 -3 3 12.38 1.10 -39 -3 2 1.72 1.54 -39 -3 2 0.25 0.89 -39 -3 1 14.78 1.69 -39 -3 1 13.50 1.22 -39 -3 1 13.68 1.10 -39 -3 0 6.56 1.55 -39 -3 0 6.72 1.04 -39 -3 0 5.31 0.92 -39 -3 -1 -0.16 1.43 -39 -3 -1 0.72 0.93 -39 -3 -2 1.16 1.38 -39 -3 -2 1.56 0.89 -39 3 -2 0.66 0.76 -39 -3 -3 1.02 1.34 -39 -3 -3 -0.50 0.84 -39 -3 -4 3.57 1.28 -39 -3 -4 2.59 0.83 -39 -5 12 0.05 1.90 -39 -5 11 -0.52 1.98 -39 -5 10 0.62 1.97 -39 -5 9 -0.31 2.05 -39 -5 9 1.08 0.91 -39 -5 9 2.65 0.90 -39 -5 8 0.79 2.04 -39 -5 8 2.65 0.97 -39 -5 8 3.28 0.90 -39 -5 7 -2.26 2.05 -39 -5 7 -0.22 1.66 -39 -5 7 0.32 0.96 -39 -5 7 -0.36 0.86 -39 -5 6 1.85 1.66 -39 -5 6 0.88 0.99 -39 -5 6 1.36 0.88 -39 -5 5 2.38 1.67 -39 -5 5 2.01 1.01 -39 -5 5 1.24 0.86 -39 -5 4 -0.46 1.61 -39 -5 4 0.05 0.99 -39 -5 4 0.70 0.85 -39 -5 3 0.70 1.60 -39 -5 3 2.04 0.97 -39 -5 3 2.04 0.86 -39 -5 2 0.59 1.54 -39 -5 2 0.28 0.95 -39 -5 2 -0.46 0.83 -39 -5 1 0.08 1.50 -39 -5 1 0.36 0.92 -39 -5 1 0.52 0.81 -39 -5 0 1.48 1.48 -40 0 15 -0.55 1.76 -40 0 15 -0.18 0.85 -40 0 14 25.01 2.15 -40 0 14 18.76 1.29 -40 0 13 -0.20 0.88 -40 0 12 3.96 0.90 -40 0 11 0.20 0.86 -40 0 10 0.68 0.89 -40 0 9 -0.04 0.84 -40 0 8 2.90 0.86 -40 0 7 0.36 0.82 -40 0 6 3.76 0.86 -40 0 5 -0.40 0.79 -40 0 4 14.66 1.04 -40 0 3 0.14 0.74 -40 0 2 6.72 0.80 -40 0 1 -0.51 0.86 -40 0 0 0.19 0.83 -40 0 -1 -0.87 0.81 -40 0 -2 3.36 0.81 -40 -2 14 1.87 1.77 -40 -2 14 1.12 0.83 -40 2 14 0.34 0.76 -40 -2 13 -1.12 0.84 -40 2 13 0.21 0.76 -40 -2 12 0.61 0.86 -40 2 12 -0.11 0.75 -40 -2 11 0.48 0.88 -40 2 11 0.81 0.76 -40 -2 10 -0.08 0.88 -40 2 10 0.42 0.74 -40 -2 9 -0.19 0.88 -40 -2 8 0.77 0.87 -40 -2 7 0.17 0.84 -40 -2 6 2.06 0.86 -40 -2 5 1.60 1.48 -40 -2 5 1.05 0.84 -40 -2 4 2.98 1.48 -40 -2 4 1.27 0.83 -40 -2 3 1.73 1.45 -40 -2 3 1.55 0.91 -40 -2 3 0.56 0.81 -40 -2 2 2.28 1.41 -40 -2 2 0.71 0.90 -40 -2 2 0.91 0.79 -40 -2 1 -0.36 1.36 -40 -2 1 0.80 0.89 -40 -2 1 0.12 0.76 -40 -2 0 -0.97 1.33 -40 -2 0 -0.03 0.85 -40 2 0 -0.41 0.79 -40 -2 -1 11.63 1.03 -40 2 -1 12.06 0.97 -40 -4 10 3.44 1.89 -40 -4 10 2.21 0.82 -40 -4 10 1.95 0.83 -40 -4 9 -0.60 1.89 -40 -4 9 0.59 0.87 -40 -4 9 0.59 0.82 -40 -4 8 1.97 1.90 -40 -4 8 1.74 0.90 -40 -4 8 1.26 0.83 -40 -4 7 0.10 1.90 -40 -4 7 0.47 0.90 -40 -4 7 1.46 0.83 -40 -4 6 1.87 1.92 -40 -4 6 4.09 1.60 -40 -4 6 2.46 0.92 -40 -4 6 2.63 0.84 -40 -4 5 -1.44 1.58 -40 -4 5 -0.39 0.92 -40 -4 5 0.11 0.78 -40 -4 4 1.04 1.52 -40 -4 4 0.54 0.91 -40 -4 4 0.59 0.81 -40 -4 3 5.53 1.53 -40 -4 3 3.23 0.93 -40 -4 3 3.94 0.81 -40 -4 2 10.06 1.58 -40 -4 2 7.84 0.88 -41 1 10 2.57 0.72 -41 -1 10 1.14 0.77 -41 1 9 -0.99 0.70 -41 -1 9 -0.11 0.76 -41 -1 8 -0.19 0.74 -41 -1 7 1.32 0.74 -41 -1 6 1.34 0.72 -41 -1 5 0.35 0.72 -41 -1 4 1.09 0.83 -41 -1 4 0.77 0.71 -41 -1 3 0.85 0.81 0 0 0 0.00 0.00 TITL 2022NCS7196a_RC1 in C2/c REM C2/c (#15 in standard setting) CELL 1.54184 34.347423 15.134210 29.597369 90.0000 100.4198 90.0000 ZERR 8.00 0.000902 0.000295 0.000897 0.0000 0.0025 0.0000 LATT 7 SYMM -x, y,-z+1/2 SFAC C H N O Zn I UNIT 552.00 512.00 192.00 24.00 24.00 48.00 REM CrysAlisPro recorded range (K): Min=100.0; max=100.0; aver:100.0 TEMP -173 SIZE 0.05 0.09 0.22 TREF HKLF 4 END _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 24464 _olex2_date_sample_data_collection 2022-07-28 _olex2_date_sample_submission 2022-07-28 _olex2_submission_original_sample_id 4_1_24b _olex2_submission_special_instructions 'No special instructions were received' _oxdiff_exptl_absorpt_empirical_details ; Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling - Detector area scaling - B-factor correction ; _oxdiff_exptl_absorpt_empirical_full_max 3.252 _oxdiff_exptl_absorpt_empirical_full_min 0.592 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group I303 I 0.38380(5) 0.26231(12) 0.44773(8) 0.0541(3) Uani 0.573 1 d D . P A 8 I304 I 0.47354(6) 0.34417(13) 0.35967(6) 0.0583(4) Uani 0.573 1 d D . P A 8 I305 I 0.11803(12) 0.2619(2) 0.07569(18) 0.250(3) Uani 0.5991 1 d D . P B 1 I306 I 0.15745(13) 0.4362(4) -0.03133(16) 0.234(3) Uani 0.5991 1 d D . P B 1 Zn32 Zn 0.42000(11) 0.3739(2) 0.40661(12) 0.0424(9) Uani 0.573 1 d D . P A 8 I301 I 0.37385(11) 0.8447(2) 0.80696(14) 0.0897(7) Uani 0.4154 1 d D . P C 1 I302 I 0.26887(14) 0.7704(3) 0.7028(2) 0.1119(11) Uani 0.4154 1 d D . P C 1 Zn33 Zn 0.13308(19) 0.4095(4) 0.0430(2) 0.141(4) Uani 0.5991 1 d D . P B 1 Zn31 Zn 0.3294(2) 0.8639(6) 0.7295(2) 0.0732(14) Uani 0.4154 1 d D . P C 1 N308 N 0.28067(17) 0.5510(4) 0.2243(2) 0.0613(16) Uani 1 1 d . . . . . N306 N 0.43999(18) 0.4749(4) 0.4528(2) 0.0583(15) Uani 1 1 d D . . . . N309 N 0.31671(18) 0.6783(4) 0.2510(2) 0.0633(16) Uani 1 1 d . . . . . N310 N 0.26668(18) 0.6878(4) 0.1849(2) 0.0629(16) Uani 1 1 d . . . . . N307 N 0.37811(18) 0.4497(4) 0.3620(2) 0.0619(16) Uani 1 1 d D . . . . N303 N 0.4677(2) 0.8574(4) 0.5814(2) 0.0671(17) Uani 1 1 d . . . . . N302 N 0.4338(2) 0.7241(4) 0.5603(2) 0.0625(16) Uani 1 1 d . . . . . N305 N 0.5855(2) 1.0112(5) 0.5411(3) 0.078(2) Uani 1 1 d . . . . . N304 N 0.48637(19) 0.7675(4) 0.5234(2) 0.0640(16) Uani 1 1 d . . . . . N312 N 0.1754(2) 0.4707(4) 0.0910(3) 0.081(2) Uani 1 1 d D . . . . C308 C 0.4581(2) 0.7113(5) 0.5312(3) 0.0615(19) Uani 1 1 d . . . . . C316 C 0.4536(2) 0.6273(5) 0.5046(3) 0.0622(19) Uani 1 1 d . . . . . C309 C 0.5229(2) 0.9011(5) 0.5463(3) 0.065(2) Uani 1 1 d . . . . . N311 N 0.3126(3) 1.0011(5) 0.2196(3) 0.091(2) Uani 1 1 d . . . . . C325 C 0.2948(2) 0.7219(4) 0.2171(3) 0.0605(18) Uani 1 1 d . . . . . C317 C 0.4758(2) 0.6086(5) 0.4712(3) 0.0590(18) Uani 1 1 d . . . . . H317 H 0.495837 0.648231 0.465590 0.071 Uiso 1 1 calc R U . . . C318 C 0.4685(2) 0.5320(5) 0.4464(3) 0.0579(17) Uani 1 1 d . . . . . H318 H 0.484200 0.518703 0.423958 0.069 Uiso 1 1 calc R U . . . C324 C 0.3083(2) 0.5928(4) 0.2534(3) 0.0597(18) Uani 1 1 d . . . . . C307 C 0.4898(2) 0.8383(5) 0.5503(3) 0.0629(19) Uani 1 1 d . . . . . C327 C 0.3004(2) 0.8198(5) 0.2167(3) 0.068(2) Uani 1 1 d . . . . . C326 C 0.2618(2) 0.6005(4) 0.1897(3) 0.0588(18) Uani 1 1 d . . . . . C321 C 0.3312(2) 0.5428(4) 0.2918(3) 0.0594(18) Uani 1 1 d . . . . . N301 N 0.3609(3) 0.8477(5) 0.6761(3) 0.096(3) Uani 1 1 d D . . . . C306 C 0.4397(2) 0.7978(5) 0.5851(3) 0.065(2) Uani 1 1 d . . . . . C313 C 0.5373(3) 0.9071(5) 0.5080(3) 0.073(2) Uani 1 1 d . . . . . H313 H 0.526295 0.872760 0.481922 0.087 Uiso 1 1 calc R U . . . C315 C 0.4251(3) 0.5656(5) 0.5124(3) 0.069(2) Uani 1 1 d . . . . . H315 H 0.409740 0.575121 0.535646 0.083 Uiso 1 1 calc R U . . . C303 C 0.4127(3) 0.8148(5) 0.6167(3) 0.070(2) Uani 1 1 d . . . . . C334 C 0.2315(2) 0.5554(5) 0.1546(3) 0.0633(19) Uani 1 1 d . . . . . C335 C 0.2076(3) 0.6018(5) 0.1209(3) 0.075(2) Uani 1 1 d . . . . . H335 H 0.209947 0.664058 0.118545 0.090 Uiso 1 1 calc R U . . . C314 C 0.4201(3) 0.4908(5) 0.4856(3) 0.067(2) Uani 1 1 d . . . . . H314 H 0.401069 0.448478 0.491184 0.081 Uiso 1 1 calc R U . . . C312 C 0.5688(3) 0.9646(5) 0.5062(3) 0.074(2) Uani 1 1 d . . . . . H312 H 0.578381 0.969715 0.478140 0.089 Uiso 1 1 calc R U . . . C322 C 0.3264(3) 0.4533(5) 0.2973(3) 0.073(2) Uani 1 1 d . . . . . H322 H 0.306207 0.422475 0.277233 0.088 Uiso 1 1 calc R U . . . C323 C 0.3510(3) 0.4080(5) 0.3321(3) 0.076(2) Uani 1 1 d . . . . . H323 H 0.348320 0.345824 0.334459 0.092 Uiso 1 1 calc R U . . . C336 C 0.1799(3) 0.5556(5) 0.0902(3) 0.083(3) Uani 1 1 d . . . . . H336 H 0.162987 0.588174 0.067150 0.100 Uiso 1 1 calc R U . . . C333 C 0.2266(3) 0.4655(5) 0.1567(4) 0.084(3) Uani 1 1 d . . . . . H333 H 0.242611 0.431561 0.179966 0.101 Uiso 1 1 calc R U . . . C311 C 0.5714(3) 1.0046(8) 0.5791(4) 0.104(4) Uani 1 1 d . . . . . H311 H 0.582981 1.039691 0.604675 0.124 Uiso 1 1 calc R U . D 4 C331 C 0.2807(3) 0.8749(6) 0.1835(4) 0.097(3) Uani 1 1 d . . . . . H331 H 0.262630 0.850666 0.158451 0.116 Uiso 1 1 calc R U . . . C332 C 0.1981(3) 0.4255(5) 0.1244(4) 0.097(4) Uani 1 1 d . . . . . H332 H 0.194543 0.363416 0.126037 0.116 Uiso 1 1 calc R U . . . C330 C 0.2868(3) 0.9645(7) 0.1859(5) 0.108(4) Uani 1 1 d . . . . . H330 H 0.272143 1.001386 0.162883 0.129 Uiso 1 1 calc R U . . . C320 C 0.3580(3) 0.5844(5) 0.3261(3) 0.085(3) Uani 1 1 d . . . . . H320 H 0.360352 0.646959 0.326369 0.102 Uiso 1 1 calc R U . . . C304 C 0.3792(4) 0.7674(7) 0.6141(4) 0.096(3) Uani 1 1 d . . . . . H304 H 0.373710 0.720881 0.592336 0.115 Uiso 1 1 calc R U . . . C319 C 0.3805(3) 0.5358(5) 0.3588(3) 0.088(3) Uani 1 1 d . . . . . H319 H 0.399404 0.565734 0.380961 0.106 Uiso 1 1 calc R U . . . C310 C 0.5405(3) 0.9490(7) 0.5841(4) 0.095(3) Uani 1 1 d . . . . . H310 H 0.531630 0.944083 0.612567 0.114 Uiso 1 1 calc R U . . . C328 C 0.3254(4) 0.8588(6) 0.2515(4) 0.106(4) Uani 1 1 d . . . . . H328 H 0.339129 0.823903 0.275982 0.127 Uiso 1 1 calc R U . . . C305 C 0.3528(4) 0.7857(7) 0.6426(5) 0.105(4) Uani 1 1 d . . . . . H305 H 0.328459 0.754301 0.638852 0.126 Uiso 1 1 calc R U . . . C329 C 0.3312(5) 0.9496(7) 0.2516(4) 0.118(5) Uani 1 1 d . . . . . H329 H 0.349504 0.975136 0.276055 0.141 Uiso 1 1 calc R U . . . C301 C 0.3939(4) 0.8939(9) 0.6788(5) 0.115(4) Uani 1 1 d . . . . . H301 H 0.399469 0.939113 0.701283 0.138 Uiso 1 1 calc R U . . . C302 C 0.4202(4) 0.8785(8) 0.6505(4) 0.107(4) Uani 1 1 d . . . . . H302 H 0.443905 0.912003 0.653904 0.128 Uiso 1 1 calc R U . . . I402 I 0.25603(13) 0.7833(3) 0.6833(2) 0.188(3) Uani 0.538 1 d D . P C 2 Zn41 Zn 0.3185(2) 0.8634(5) 0.7175(2) 0.118(3) Uani 0.538 1 d D . P C 2 I401 I 0.35756(16) 0.8290(2) 0.79658(13) 0.193(2) Uani 0.538 1 d D . P C 2 I405 I 0.12028(6) 0.26050(15) 0.07067(9) 0.0666(6) Uani 0.3737 1 d D . P B 2 Zn43 Zn 0.13639(17) 0.4095(4) 0.03861(19) 0.0510(13) Uani 0.3737 1 d D . P B 2 I406 I 0.16050(9) 0.4470(2) -0.03475(9) 0.0746(7) Uani 0.3737 1 d D . P B 2 I502 I 0.2402(4) 0.8125(11) 0.6433(5) 0.080 Uiso 0.0466 1 d . U P C 3 I501 I 0.3216(4) 0.7947(10) 0.7732(5) 0.080 Uiso 0.0466 1 d . U P C 3 Zn51 Zn 0.3007(10) 0.867(2) 0.6896(11) 0.080 Uiso 0.0466 1 d . U P C 3 I505 I 0.1178(9) 0.246(2) 0.1031(11) 0.080 Uiso 0.0272 1 d . U P B 3 Zn53 Zn 0.125(3) 0.399(6) 0.070(2) 0.080 Uiso 0.0272 1 d . U P B 3 I506 I 0.1454(12) 0.416(2) -0.0095(14) 0.080 Uiso 0.0272 1 d . U P B 3 I404 I 0.47720(16) 0.3486(4) 0.36301(18) 0.144(2) Uani 0.427 1 d D . P A 9 Zn42 Zn 0.4212(2) 0.3785(5) 0.4043(3) 0.100(3) Uani 0.427 1 d D . P A 9 I403 I 0.38191(15) 0.2664(3) 0.44057(17) 0.131(2) Uani 0.427 1 d D . P A 9 C808 C 0.4173(7) 0.2867(16) 0.5896(9) 0.105(7) Uani 0.3588 1 d D U P . . H80A H 0.423988 0.315232 0.561939 0.127 Uiso 0.3588 1 calc R U P . . H80B H 0.432180 0.316836 0.617101 0.127 Uiso 0.3588 1 calc R U P . . C809 C 0.4283(8) 0.1894(17) 0.5905(8) 0.109(7) Uani 0.3588 1 d D U P . . H80C H 0.457318 0.184195 0.593088 0.131 Uiso 0.3588 1 calc R U P . . H80D H 0.415795 0.162149 0.561038 0.131 Uiso 0.3588 1 calc R U P . . C810 C 0.4156(8) 0.1383(19) 0.6298(11) 0.123(9) Uani 0.3588 1 d D U P . . H81A H 0.421059 0.074677 0.626079 0.148 Uiso 0.3588 1 calc R U P . . H81B H 0.431837 0.158036 0.659172 0.148 Uiso 0.3588 1 calc R U P . . C811 C 0.3722(8) 0.1497(16) 0.6323(12) 0.116(8) Uani 0.3588 1 d D U P . . H81C H 0.366750 0.122959 0.661066 0.139 Uiso 0.3588 1 calc R U P . . H81D H 0.355701 0.119160 0.606092 0.139 Uiso 0.3588 1 calc R U P . . C812 C 0.3616(8) 0.2481(16) 0.6312(8) 0.095(7) Uani 0.3588 1 d D U P . . H81E H 0.332851 0.254786 0.630456 0.114 Uiso 0.3588 1 calc R U P . . H81F H 0.375788 0.277004 0.659419 0.114 Uiso 0.3588 1 calc R U P . . C807 C 0.3727(7) 0.294(2) 0.5891(9) 0.109(7) Uani 0.3588 1 d D U P . . H80E H 0.364989 0.356748 0.588941 0.131 Uiso 0.3588 1 calc R U P . . H80F H 0.358052 0.265912 0.560818 0.131 Uiso 0.3588 1 calc R U P . . C806 C 0.4653(9) 0.7167(16) 0.3475(7) 0.114(7) Uani 0.376 1 d D U P . . H80G H 0.488303 0.691688 0.368710 0.136 Uiso 0.376 1 calc R U P . . H80H H 0.440903 0.694505 0.357073 0.136 Uiso 0.376 1 calc R U P . . C805 C 0.4663(10) 0.686(2) 0.2986(8) 0.133(9) Uani 0.376 1 d D U P . . H80I H 0.462659 0.621472 0.296750 0.159 Uiso 0.376 1 calc R U P . . H80J H 0.492575 0.700082 0.291123 0.159 Uiso 0.376 1 calc R U P . . C804 C 0.4343(9) 0.730(2) 0.2633(9) 0.135(10) Uani 0.376 1 d D U P . . H80K H 0.407810 0.712565 0.268787 0.162 Uiso 0.376 1 calc R U P . . H80L H 0.436813 0.710976 0.231998 0.162 Uiso 0.376 1 calc R U P . . C803 C 0.4383(10) 0.8317(19) 0.2667(7) 0.135(9) Uani 0.376 1 d D U P . . H80M H 0.464745 0.850247 0.261251 0.162 Uiso 0.376 1 calc R U P . . H80N H 0.417913 0.860403 0.243458 0.162 Uiso 0.376 1 calc R U P . . C802 C 0.4330(9) 0.8586(19) 0.3153(8) 0.130(9) Uani 0.376 1 d D U P . . H80O H 0.407070 0.837591 0.321015 0.156 Uiso 0.376 1 calc R U P . . H80P H 0.433673 0.923813 0.318101 0.156 Uiso 0.376 1 calc R U P . . C801 C 0.4664(7) 0.8180(16) 0.3508(7) 0.103(7) Uani 0.376 1 d D U P . . H80Q H 0.463444 0.836532 0.382032 0.124 Uiso 0.376 1 calc R U P . . H80R H 0.492327 0.839756 0.345157 0.124 Uiso 0.376 1 calc R U P . . C832 C 0.2365(10) 0.310(2) 0.4634(9) 0.087(8) Uani 0.3256 1 d . . P . . H83C H 0.214078 0.339054 0.443246 0.104 Uiso 0.3256 1 calc R U P . . H83D H 0.261466 0.333805 0.456171 0.104 Uiso 0.3256 1 calc R U P . . C831 C 0.2348(10) 0.216(3) 0.4558(10) 0.096(10) Uani 0.3256 1 d . . P . . H83E H 0.208797 0.193636 0.460619 0.115 Uiso 0.3256 1 calc R U P . . H83F H 0.237302 0.203770 0.423649 0.115 Uiso 0.3256 1 calc R U P . . C833 C 0.2345(11) 0.328(3) 0.5138(11) 0.117(14) Uani 0.3256 1 d . . P . . H83G H 0.236545 0.392185 0.519658 0.140 Uiso 0.3256 1 calc R U P . . H83H H 0.208499 0.307801 0.520102 0.140 Uiso 0.3256 1 calc R U P . . C819 C 0.3734(11) 0.417(3) 0.2007(10) 0.115(11) Uani 0.3033 1 d D U P E 1 H81G H 0.377202 0.353981 0.193613 0.138 Uiso 0.3033 1 calc R U P E 1 H81H H 0.348638 0.421685 0.213170 0.138 Uiso 0.3033 1 calc R U P E 1 C824 C 0.4079(9) 0.446(3) 0.2377(8) 0.114(10) Uani 0.3033 1 d D U P E 1 H82A H 0.411899 0.402110 0.262669 0.137 Uiso 0.3033 1 calc R U P E 1 H82B H 0.400842 0.503134 0.250844 0.137 Uiso 0.3033 1 calc R U P E 1 C823 C 0.4467(8) 0.458(4) 0.2200(11) 0.126(11) Uani 0.3033 1 d D U P E 1 H82C H 0.457060 0.399625 0.213320 0.151 Uiso 0.3033 1 calc R U P E 1 H82D H 0.466461 0.486633 0.244136 0.151 Uiso 0.3033 1 calc R U P E 1 C822 C 0.4412(11) 0.515(3) 0.1764(11) 0.124(11) Uani 0.3033 1 d D U P E 1 H82E H 0.435335 0.576615 0.184309 0.149 Uiso 0.3033 1 calc R U P E 1 H82F H 0.466207 0.515527 0.164208 0.149 Uiso 0.3033 1 calc R U P E 1 C821 C 0.4079(10) 0.481(3) 0.1393(8) 0.118(9) Uani 0.3033 1 d D U P E 1 H82G H 0.415796 0.423730 0.127879 0.141 Uiso 0.3033 1 calc R U P E 1 H82H H 0.403968 0.523261 0.113234 0.141 Uiso 0.3033 1 calc R U P E 1 C820 C 0.3687(8) 0.470(2) 0.1563(9) 0.108(8) Uani 0.3033 1 d D U P E 1 H82I H 0.357826 0.528853 0.161304 0.129 Uiso 0.3033 1 calc R U P E 1 H82J H 0.349589 0.439430 0.132289 0.129 Uiso 0.3033 1 calc R U P E 1 C813 C 0.3152(9) 0.519(2) 0.4623(13) 0.122(11) Uani 0.2581 1 d D U P . . H81I H 0.339759 0.548824 0.457577 0.146 Uiso 0.2581 1 calc R U P . . H81J H 0.316135 0.457278 0.451300 0.146 Uiso 0.2581 1 calc R U P . . C818 C 0.3139(11) 0.518(2) 0.5139(12) 0.127(11) Uani 0.2581 1 d D U P . . H81K H 0.291466 0.480529 0.519321 0.153 Uiso 0.2581 1 calc R U P . . H81L H 0.338623 0.491347 0.530836 0.153 Uiso 0.2581 1 calc R U P . . C817 C 0.3091(11) 0.611(3) 0.5318(13) 0.147(13) Uani 0.2581 1 d D U P . . H81M H 0.307176 0.608631 0.564803 0.176 Uiso 0.2581 1 calc R U P . . H81N H 0.332509 0.647244 0.528780 0.176 Uiso 0.2581 1 calc R U P . . C816 C 0.2717(10) 0.654(3) 0.5047(15) 0.147(13) Uani 0.2581 1 d D U P . . H81O H 0.269355 0.715215 0.515986 0.176 Uiso 0.2581 1 calc R U P . . H81P H 0.248185 0.620555 0.509753 0.176 Uiso 0.2581 1 calc R U P . . C815 C 0.2730(11) 0.657(2) 0.4533(14) 0.142(12) Uani 0.2581 1 d D U P . . H81Q H 0.247708 0.680921 0.436556 0.170 Uiso 0.2581 1 calc R U P . . H81R H 0.294506 0.696716 0.448050 0.170 Uiso 0.2581 1 calc R U P . . C814 C 0.2797(10) 0.566(3) 0.4337(12) 0.131(11) Uani 0.2581 1 d D U P . . H81S H 0.255745 0.528991 0.432881 0.158 Uiso 0.2581 1 calc R U P . . H81T H 0.284253 0.572329 0.401743 0.158 Uiso 0.2581 1 calc R U P . . C829 C 0.4518(9) 0.485(3) 0.201(2) 0.132(12) Uani 0.2682 1 d D U P F 2 H82K H 0.477812 0.484319 0.191438 0.158 Uiso 0.2682 1 calc R U P F 2 H82L H 0.454541 0.520690 0.229988 0.158 Uiso 0.2682 1 calc R U P F 2 C830 C 0.4392(10) 0.390(2) 0.2108(17) 0.122(11) Uani 0.2682 1 d D U P F 2 H83A H 0.437436 0.354246 0.182566 0.147 Uiso 0.2682 1 calc R U P F 2 H83B H 0.459181 0.362972 0.235102 0.147 Uiso 0.2682 1 calc R U P F 2 C825 C 0.3987(11) 0.392(2) 0.2261(14) 0.106(10) Uani 0.2682 1 d D U P F 2 H82M H 0.401318 0.422932 0.255972 0.128 Uiso 0.2682 1 calc R U P F 2 H82N H 0.390076 0.330619 0.230477 0.128 Uiso 0.2682 1 calc R U P F 2 C826 C 0.3672(9) 0.439(2) 0.1905(18) 0.111(11) Uani 0.2682 1 d D U P F 2 H82O H 0.362560 0.404484 0.161568 0.133 Uiso 0.2682 1 calc R U P F 2 H82P H 0.341978 0.441761 0.202145 0.133 Uiso 0.2682 1 calc R U P F 2 C827 C 0.3806(11) 0.533(2) 0.1809(17) 0.132(11) Uani 0.2682 1 d D U P F 2 H82Q H 0.383746 0.568785 0.209284 0.158 Uiso 0.2682 1 calc R U P F 2 H82R H 0.360407 0.561523 0.157296 0.158 Uiso 0.2682 1 calc R U P F 2 C828 C 0.4205(13) 0.528(3) 0.1637(19) 0.142(13) Uani 0.2682 1 d D U P F 2 H82S H 0.417296 0.491427 0.135401 0.171 Uiso 0.2682 1 calc R U P F 2 H82T H 0.429062 0.587485 0.156484 0.171 Uiso 0.2682 1 calc R U P F 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 I303 0.0637(7) 0.0300(6) 0.0649(6) 0.0046(4) 0.0019(5) -0.0042(5) I304 0.0577(7) 0.0596(8) 0.0545(6) 0.0049(6) 0.0017(5) 0.0138(6) I305 0.207(3) 0.0619(18) 0.387(6) -0.010(2) -0.203(3) -0.0008(16) I306 0.117(3) 0.331(6) 0.219(4) -0.165(4) -0.061(2) 0.065(3) Zn32 0.0466(18) 0.0255(16) 0.0496(16) 0.0021(12) -0.0057(15) 0.0022(12) I301 0.1266(14) 0.0448(9) 0.0907(13) 0.0094(8) 0.0014(10) 0.0103(9) I302 0.1003(15) 0.0558(13) 0.183(3) -0.0447(14) 0.0353(15) -0.0199(10) Zn33 0.096(4) 0.084(4) 0.201(7) -0.057(5) -0.085(5) 0.032(3) Zn31 0.081(2) 0.0313(19) 0.102(3) -0.0051(18) 0.002(2) 0.0040(13) N308 0.052(3) 0.038(3) 0.082(4) 0.000(3) -0.020(3) 0.001(2) N306 0.057(3) 0.044(3) 0.065(3) -0.001(3) -0.013(3) -0.004(3) N309 0.061(3) 0.036(3) 0.084(4) -0.006(3) -0.010(3) -0.001(2) N310 0.061(3) 0.034(3) 0.083(4) 0.002(3) -0.016(3) 0.006(2) N307 0.059(3) 0.041(3) 0.075(4) -0.001(3) -0.018(3) -0.001(2) N303 0.064(4) 0.045(3) 0.081(4) 0.000(3) -0.019(3) 0.001(3) N302 0.065(4) 0.047(3) 0.068(4) 0.001(3) -0.010(3) 0.002(3) N305 0.065(4) 0.058(4) 0.098(5) 0.007(4) -0.023(4) -0.007(3) N304 0.061(3) 0.049(3) 0.071(4) -0.002(3) -0.018(3) -0.006(3) N312 0.072(4) 0.049(4) 0.104(5) -0.009(3) -0.035(4) 0.007(3) C308 0.063(4) 0.045(4) 0.068(4) -0.002(3) -0.013(4) -0.004(3) C316 0.059(4) 0.047(4) 0.070(4) -0.001(3) -0.014(4) -0.001(3) C309 0.056(4) 0.037(3) 0.087(5) -0.005(3) -0.022(4) 0.000(3) N311 0.118(7) 0.038(3) 0.118(6) 0.004(4) 0.024(5) -0.009(4) C325 0.055(4) 0.035(3) 0.085(5) 0.000(3) -0.007(3) 0.002(3) C317 0.053(4) 0.047(4) 0.067(4) 0.001(3) -0.014(3) -0.004(3) C318 0.059(4) 0.044(4) 0.063(4) 0.002(3) -0.011(3) 0.000(3) C324 0.054(4) 0.036(3) 0.081(5) -0.003(3) -0.010(3) 0.002(3) C307 0.065(4) 0.044(4) 0.070(4) -0.003(3) -0.015(4) -0.001(3) C327 0.071(5) 0.039(4) 0.088(5) 0.005(4) 0.000(4) -0.003(3) C326 0.053(4) 0.033(3) 0.081(5) 0.000(3) -0.013(3) 0.001(3) C321 0.052(4) 0.039(3) 0.076(4) -0.005(3) -0.016(3) 0.003(3) N301 0.138(8) 0.043(4) 0.115(6) -0.003(4) 0.044(6) 0.011(4) C306 0.065(4) 0.052(4) 0.070(4) -0.001(3) -0.015(4) 0.005(3) C313 0.074(5) 0.050(4) 0.083(6) -0.003(4) -0.013(4) -0.008(4) C315 0.079(5) 0.057(4) 0.070(5) -0.003(4) 0.007(4) -0.009(4) C303 0.077(5) 0.046(4) 0.082(5) 0.000(4) 0.001(4) 0.007(4) C334 0.055(4) 0.041(3) 0.083(5) -0.001(3) -0.018(4) 0.006(3) C335 0.075(5) 0.045(4) 0.090(5) -0.009(4) -0.023(4) 0.012(4) C314 0.071(5) 0.050(4) 0.079(5) -0.005(4) 0.008(4) -0.012(3) C312 0.071(5) 0.046(4) 0.092(6) 0.002(4) -0.020(4) -0.008(4) C322 0.075(5) 0.043(4) 0.087(5) 0.000(4) -0.027(4) -0.005(3) C323 0.086(5) 0.041(4) 0.086(5) 0.001(4) -0.026(4) -0.004(4) C336 0.080(5) 0.045(4) 0.104(6) -0.008(4) -0.040(5) 0.016(4) C333 0.072(5) 0.037(4) 0.122(7) -0.001(4) -0.040(5) 0.001(3) C311 0.093(7) 0.103(8) 0.104(8) -0.035(6) -0.012(6) -0.044(6) C331 0.089(6) 0.044(4) 0.139(9) 0.014(5) -0.028(6) 0.000(4) C332 0.081(6) 0.042(4) 0.138(8) -0.002(5) -0.057(6) 0.007(4) C330 0.096(7) 0.051(5) 0.168(11) 0.042(7) 0.005(8) 0.011(5) C320 0.093(6) 0.037(4) 0.103(6) 0.002(4) -0.040(5) -0.004(4) C304 0.120(9) 0.064(6) 0.107(7) -0.019(5) 0.028(7) -0.015(6) C319 0.100(6) 0.039(4) 0.099(6) 0.002(4) -0.052(5) -0.002(4) C310 0.100(7) 0.090(7) 0.085(6) -0.017(5) -0.012(5) -0.037(6) C328 0.149(10) 0.039(4) 0.111(8) 0.003(5) -0.028(7) -0.015(5) C305 0.116(9) 0.064(6) 0.145(10) -0.009(6) 0.048(8) -0.011(6) C329 0.180(13) 0.044(5) 0.114(8) 0.003(5) -0.016(8) -0.021(6) C301 0.117(9) 0.091(8) 0.145(11) -0.038(8) 0.045(8) -0.030(7) C302 0.111(8) 0.084(7) 0.124(9) -0.051(7) 0.018(7) -0.015(6) I402 0.210(4) 0.0657(17) 0.340(7) -0.088(3) 0.189(5) -0.064(3) Zn41 0.195(7) 0.0344(18) 0.149(5) 0.006(3) 0.097(5) 0.018(4) I401 0.367(7) 0.091(2) 0.148(3) 0.0586(19) 0.119(3) 0.116(3) I405 0.0563(10) 0.0277(11) 0.0997(14) -0.0027(9) -0.0289(10) -0.0014(8) Zn43 0.041(2) 0.035(2) 0.068(3) -0.006(2) -0.014(2) 0.0066(17) I406 0.0591(15) 0.0957(14) 0.0647(13) -0.0221(12) -0.0002(10) 0.0017(11) I404 0.147(4) 0.131(4) 0.133(3) -0.010(2) -0.030(2) 0.053(3) Zn42 0.097(5) 0.064(5) 0.113(6) -0.007(4) -0.048(4) 0.001(4) I403 0.157(3) 0.0645(19) 0.143(3) 0.0180(15) -0.054(2) -0.0283(16) C808 0.111(14) 0.150(17) 0.057(12) -0.004(13) 0.017(12) -0.003(15) C809 0.121(17) 0.148(17) 0.063(12) -0.041(12) 0.031(12) -0.005(14) C810 0.129(17) 0.123(19) 0.129(19) -0.001(15) 0.051(16) 0.025(15) C811 0.116(16) 0.122(16) 0.117(19) 0.014(15) 0.038(15) 0.018(15) C812 0.101(16) 0.117(16) 0.072(12) 0.003(12) 0.026(12) 0.007(13) C807 0.110(14) 0.143(19) 0.075(13) 0.016(14) 0.019(12) -0.004(14) C806 0.096(16) 0.139(16) 0.110(13) -0.011(14) 0.031(13) 0.010(15) C805 0.116(18) 0.16(2) 0.121(15) -0.039(15) 0.014(15) 0.004(17) C804 0.103(18) 0.19(2) 0.114(15) -0.048(17) 0.011(14) 0.017(18) C803 0.105(18) 0.19(2) 0.102(13) -0.032(16) -0.008(14) 0.028(18) C802 0.113(18) 0.17(2) 0.092(13) -0.035(14) -0.026(13) 0.024(16) C801 0.078(13) 0.135(16) 0.096(13) -0.013(13) 0.013(11) 0.016(14) C832 0.10(2) 0.10(2) 0.061(14) 0.003(14) 0.018(14) 0.007(17) C831 0.086(19) 0.14(3) 0.065(15) 0.005(18) 0.034(15) 0.03(2) C833 0.09(2) 0.19(4) 0.080(19) 0.02(2) 0.025(17) 0.03(2) C819 0.14(2) 0.13(3) 0.062(14) -0.023(15) -0.009(14) -0.01(2) C824 0.104(18) 0.16(3) 0.069(14) -0.021(17) 0.001(11) 0.003(19) C823 0.122(18) 0.16(3) 0.100(17) -0.015(19) 0.030(14) 0.01(2) C822 0.13(2) 0.14(3) 0.106(18) -0.018(17) 0.028(16) 0.01(2) C821 0.17(2) 0.10(2) 0.091(16) -0.031(15) 0.028(13) 0.001(19) C820 0.143(19) 0.10(2) 0.075(14) -0.022(14) -0.005(13) -0.009(17) C813 0.068(16) 0.12(2) 0.17(2) -0.02(2) 0.000(18) -0.052(15) C818 0.063(17) 0.14(2) 0.17(2) -0.04(2) -0.006(19) -0.027(17) C817 0.079(19) 0.15(3) 0.20(3) -0.05(2) -0.02(2) -0.01(2) C816 0.076(18) 0.15(3) 0.20(3) -0.02(2) -0.02(2) -0.018(18) C815 0.077(19) 0.13(2) 0.20(3) -0.01(2) 0.00(2) -0.040(17) C814 0.079(17) 0.12(2) 0.19(3) 0.00(2) 0.005(19) -0.050(18) C829 0.14(2) 0.11(2) 0.16(3) 0.02(2) 0.09(2) 0.012(19) C830 0.13(2) 0.11(2) 0.14(3) -0.01(2) 0.05(2) -0.004(18) C825 0.13(2) 0.09(2) 0.11(2) -0.022(17) 0.039(19) -0.018(17) C826 0.14(2) 0.082(19) 0.11(3) -0.031(19) 0.04(2) -0.001(17) C827 0.16(2) 0.092(19) 0.16(3) -0.01(2) 0.06(2) 0.007(18) C828 0.15(3) 0.12(2) 0.17(3) 0.01(2) 0.06(2) 0.00(2) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist 0 0 -1 0.0324 0 0 1 0.0210 -1 -1 1 0.0619 1 1 -1 0.1154 1 0 0 0.0607 -1 0 0 0.0265 2 -2 -1 0.0780 2 0 -1 0.0589 -2 0 1 0.0247 -1 1 1 0.1134 -2 2 -1 0.1102 -1 0 -1 0.0250 1 0 1 0.0422 loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag I303 Zn32 I304 127.69(15) . . ? N306 Zn32 I303 107.8(2) . . ? N306 Zn32 I304 107.7(2) . . ? N306 Zn32 N307 96.8(3) . . ? N307 Zn32 I303 108.9(2) . . ? N307 Zn32 I304 103.5(2) . . ? I305 Zn33 I306 126.8(3) . . ? N305 Zn33 I305 108.4(4) 8_465 . ? N305 Zn33 I306 106.0(4) 8_465 . ? N305 Zn33 N312 102.7(4) 8_465 . ? N312 Zn33 I305 107.6(4) . . ? N312 Zn33 I306 103.0(4) . . ? I302 Zn31 I301 123.3(4) . . ? N311 Zn31 I301 109.8(4) 6_576 . ? N311 Zn31 I302 107.9(4) 6_576 . ? N301 Zn31 I301 111.3(4) . . ? N301 Zn31 I302 101.9(4) . . ? N301 Zn31 N311 100.0(5) . 6_576 ? C324 N308 C326 114.9(6) . . ? C318 N306 Zn32 122.8(6) . . ? C318 N306 Zn42 120.1(6) . . ? C314 N306 Zn32 117.9(5) . . ? C314 N306 C318 118.5(6) . . ? C314 N306 Zn42 120.4(5) . . ? C325 N309 C324 115.2(6) . . ? C325 N310 C326 113.1(6) . . ? C323 N307 Zn32 118.6(5) . . ? C323 N307 Zn42 119.9(5) . . ? C319 N307 Zn32 122.8(5) . . ? C319 N307 C323 118.1(6) . . ? C319 N307 Zn42 121.1(5) . . ? C307 N303 C306 114.9(7) . . ? C308 N302 C306 115.7(7) . . ? Zn33 N305 Zn43 4.2(3) 8_566 8_566 ? C312 N305 Zn33 125.7(8) . 8_566 ? C312 N305 C311 117.8(8) . . ? C312 N305 Zn43 121.7(8) . 8_566 ? C312 N305 Zn53 152(2) . 8_566 ? C311 N305 Zn33 116.4(6) . 8_566 ? C311 N305 Zn43 120.4(6) . 8_566 ? C311 N305 Zn53 91(2) . 8_566 ? C307 N304 C308 113.5(8) . . ? C336 N312 Zn33 120.4(6) . . ? C336 N312 C332 117.8(7) . . ? C336 N312 Zn43 119.5(6) . . ? C336 N312 Zn53 128(3) . . ? C332 N312 Zn33 121.8(6) . . ? C332 N312 Zn43 122.5(6) . . ? C332 N312 Zn53 108(2) . . ? N302 C308 N304 125.6(7) . . ? N302 C308 C316 117.0(7) . . ? N304 C308 C316 117.4(8) . . ? C317 C316 C308 122.3(7) . . ? C317 C316 C315 118.3(7) . . ? C315 C316 C308 119.4(8) . . ? C313 C309 C307 121.0(7) . . ? C313 C309 C310 119.0(8) . . ? C310 C309 C307 119.9(9) . . ? Zn31 N311 Zn51 37.7(9) 6_575 6_575 ? C330 N311 Zn31 129.0(7) . 6_575 ? C330 N311 Zn41 116.5(7) . 6_575 ? C330 N311 Zn51 91.4(11) . 6_575 ? C329 N311 Zn31 113.0(8) . 6_575 ? C329 N311 C330 118.0(8) . . ? C329 N311 Zn41 125.5(8) . 6_575 ? C329 N311 Zn51 150.6(12) . 6_575 ? N309 C325 N310 126.3(6) . . ? N309 C325 C327 116.5(6) . . ? N310 C325 C327 117.1(6) . . ? C316 C317 H317 120.5 . . ? C318 C317 C316 119.0(7) . . ? C318 C317 H317 120.5 . . ? N306 C318 C317 122.4(8) . . ? N306 C318 H318 118.8 . . ? C317 C318 H318 118.8 . . ? N308 C324 N309 124.7(6) . . ? N308 C324 C321 118.6(6) . . ? N309 C324 C321 116.6(6) . . ? N303 C307 C309 116.9(7) . . ? N304 C307 N303 126.1(7) . . ? N304 C307 C309 116.9(8) . . ? C331 C327 C325 124.1(8) . . ? C328 C327 C325 119.4(7) . . ? C328 C327 C331 116.4(8) . . ? N308 C326 N310 125.4(6) . . ? N308 C326 C334 117.1(6) . . ? N310 C326 C334 117.4(6) . . ? C322 C321 C324 122.5(6) . . ? C322 C321 C320 115.9(7) . . ? C320 C321 C324 121.5(6) . . ? C305 N301 Zn31 124.7(8) . . ? C305 N301 Zn41 115.9(8) . . ? C305 N301 Zn51 98.6(12) . . ? C301 N301 Zn31 116.6(8) . . ? C301 N301 C305 118.0(10) . . ? C301 N301 Zn41 126.0(8) . . ? C301 N301 Zn51 138.1(12) . . ? N303 C306 C303 119.0(7) . . ? N302 C306 N303 124.1(8) . . ? N302 C306 C303 116.9(8) . . ? C309 C313 H313 120.4 . . ? C309 C313 C312 119.3(8) . . ? C312 C313 H313 120.4 . . ? C316 C315 H315 120.9 . . ? C314 C315 C316 118.2(8) . . ? C314 C315 H315 120.9 . . ? C304 C303 C306 120.4(8) . . ? C304 C303 C302 117.4(10) . . ? C302 C303 C306 122.2(9) . . ? C335 C334 C326 121.6(7) . . ? C335 C334 C333 118.6(7) . . ? C333 C334 C326 119.8(6) . . ? C334 C335 H335 120.9 . . ? C334 C335 C336 118.2(7) . . ? C336 C335 H335 120.9 . . ? N306 C314 C315 123.5(8) . . ? N306 C314 H314 118.2 . . ? C315 C314 H314 118.2 . . ? N305 C312 C313 122.8(10) . . ? N305 C312 H312 118.6 . . ? C313 C312 H312 118.6 . . ? C321 C322 H322 119.9 . . ? C321 C322 C323 120.2(7) . . ? C323 C322 H322 119.9 . . ? N307 C323 C322 121.4(7) . . ? N307 C323 H323 119.3 . . ? C322 C323 H323 119.3 . . ? N312 C336 C335 124.1(7) . . ? N312 C336 H336 117.9 . . ? C335 C336 H336 117.9 . . ? C334 C333 H333 120.6 . . ? C334 C333 C332 118.8(7) . . ? C332 C333 H333 120.6 . . ? N305 C311 H311 118.4 . . ? N305 C311 C310 123.2(9) . . ? N305 C311 Zn53 56.4(18) . 8_566 ? C310 C311 H311 118.4 . . ? C310 C311 Zn53 179(2) . 8_566 ? C327 C331 H331 119.6 . . ? C327 C331 C330 120.9(10) . . ? C330 C331 H331 119.6 . . ? N312 C332 C333 122.4(8) . . ? N312 C332 H332 118.8 . . ? C333 C332 H332 118.8 . . ? N311 C330 C331 121.6(10) . . ? N311 C330 H330 119.2 . . ? N311 C330 Zn51 57.8(9) . 6_575 ? C331 C330 H330 119.2 . . ? C331 C330 Zn51 177.9(13) . 6_575 ? Zn51 C330 H330 61.5 6_575 . ? C321 C320 H320 120.1 . . ? C319 C320 C321 119.8(7) . . ? C319 C320 H320 120.1 . . ? C303 C304 H304 119.7 . . ? C303 C304 C305 120.6(10) . . ? C305 C304 H304 119.7 . . ? N307 C319 C320 124.2(7) . . ? N307 C319 H319 117.9 . . ? C320 C319 H319 117.9 . . ? C309 C310 C311 117.9(11) . . ? C309 C310 H310 121.1 . . ? C311 C310 H310 121.1 . . ? C327 C328 H328 119.8 . . ? C327 C328 C329 120.3(10) . . ? C329 C328 H328 119.8 . . ? N301 C305 C304 121.2(11) . . ? N301 C305 H305 119.4 . . ? C304 C305 H305 119.4 . . ? N311 C329 C328 122.7(11) . . ? N311 C329 H329 118.7 . . ? C328 C329 H329 118.7 . . ? N301 C301 H301 119.0 . . ? N301 C301 C302 122.0(11) . . ? C302 C301 H301 119.0 . . ? C303 C302 H302 119.7 . . ? C301 C302 C303 120.6(11) . . ? C301 C302 H302 119.7 . . ? N311 Zn41 N301 102.4(4) 6_576 . ? N311 Zn41 I402 114.3(4) 6_576 . ? N311 Zn41 I401 102.3(4) 6_576 . ? N301 Zn41 I402 110.2(4) . . ? N301 Zn41 I401 102.2(4) . . ? I402 Zn41 I401 122.9(3) . . ? N305 Zn43 I405 104.5(3) 8_465 . ? N305 Zn43 I406 107.6(3) 8_465 . ? N312 Zn43 N305 98.4(4) . 8_465 ? N312 Zn43 I405 105.8(3) . . ? N312 Zn43 I406 105.9(3) . . ? I406 Zn43 I405 130.3(3) . . ? N311 Zn51 N301 94.7(14) 6_576 . ? N311 Zn51 C330 30.9(6) 6_576 6_576 ? N311 Zn51 I502 128.2(17) 6_576 . ? N311 Zn51 I501 89.9(12) 6_576 . ? N301 Zn51 C330 107.2(15) . 6_576 ? N301 Zn51 I502 126.4(16) . . ? N301 Zn51 I501 90.6(12) . . ? C330 Zn51 I501 117.2(13) 6_576 . ? I502 Zn51 I501 116.3(15) . . ? N305 Zn53 N312 104(4) 8_465 . ? N305 Zn53 C311 33.0(15) 8_465 8_465 ? N305 Zn53 I505 133(4) 8_465 . ? N305 Zn53 I506 80(3) 8_465 . ? N312 Zn53 C311 105(4) . 8_465 ? N312 Zn53 I505 120(4) . . ? N312 Zn53 I506 82(3) . . ? C311 Zn53 I505 113(3) 8_465 . ? C311 Zn53 I506 113(3) 8_465 . ? I505 Zn53 I506 120(4) . . ? N306 Zn42 I404 107.2(4) . . ? N306 Zn42 I403 107.7(4) . . ? N307 Zn42 N306 98.8(4) . . ? N307 Zn42 I404 109.2(4) . . ? N307 Zn42 I403 103.3(4) . . ? I404 Zn42 I403 127.1(4) . . ? H80A C808 H80B 108.4 . . ? C809 C808 H80A 110.1 . . ? C809 C808 H80B 110.1 . . ? C809 C808 C807 108.2(16) . . ? C807 C808 H80A 110.1 . . ? C807 C808 H80B 110.1 . . ? C808 C809 H80C 108.8 . . ? C808 C809 H80D 108.8 . . ? C808 C809 C810 113.7(14) . . ? H80C C809 H80D 107.7 . . ? C810 C809 H80C 108.8 . . ? C810 C809 H80D 108.8 . . ? C809 C810 H81A 108.9 . . ? C809 C810 H81B 108.9 . . ? H81A C810 H81B 107.7 . . ? C811 C810 C809 113.4(16) . . ? C811 C810 H81A 108.9 . . ? C811 C810 H81B 108.9 . . ? C810 C811 H81C 109.7 . . ? C810 C811 H81D 109.7 . . ? C810 C811 C812 110.0(15) . . ? H81C C811 H81D 108.2 . . ? C812 C811 H81C 109.7 . . ? C812 C811 H81D 109.7 . . ? C811 C812 H81E 109.4 . . ? C811 C812 H81F 109.4 . . ? H81E C812 H81F 108.0 . . ? C807 C812 C811 111.3(15) . . ? C807 C812 H81E 109.4 . . ? C807 C812 H81F 109.4 . . ? C808 C807 H80E 109.5 . . ? C808 C807 H80F 109.5 . . ? C812 C807 C808 110.9(14) . . ? C812 C807 H80E 109.5 . . ? C812 C807 H80F 109.5 . . ? H80E C807 H80F 108.1 . . ? H80G C806 H80H 108.1 . . ? C805 C806 H80G 109.5 . . ? C805 C806 H80H 109.5 . . ? C805 C806 C801 110.8(16) . . ? C801 C806 H80G 109.5 . . ? C801 C806 H80H 109.5 . . ? C806 C805 H80I 109.1 . . ? C806 C805 H80J 109.1 . . ? C806 C805 C804 112.5(16) . . ? H80I C805 H80J 107.8 . . ? C804 C805 H80I 109.1 . . ? C804 C805 H80J 109.1 . . ? C805 C804 H80K 109.6 . . ? C805 C804 H80L 109.6 . . ? C805 C804 C803 110.1(16) . . ? H80K C804 H80L 108.2 . . ? C803 C804 H80K 109.6 . . ? C803 C804 H80L 109.6 . . ? C804 C803 H80M 110.2 . . ? C804 C803 H80N 110.2 . . ? H80M C803 H80N 108.5 . . ? C802 C803 C804 107.5(16) . . ? C802 C803 H80M 110.2 . . ? C802 C803 H80N 110.2 . . ? C803 C802 H80O 109.8 . . ? C803 C802 H80P 109.8 . . ? C803 C802 C801 109.5(15) . . ? H80O C802 H80P 108.2 . . ? C801 C802 H80O 109.8 . . ? C801 C802 H80P 109.8 . . ? C806 C801 H80Q 109.6 . . ? C806 C801 H80R 109.6 . . ? C802 C801 C806 110.5(15) . . ? C802 C801 H80Q 109.6 . . ? C802 C801 H80R 109.6 . . ? H80Q C801 H80R 108.1 . . ? H83C C832 H83D 108.3 . . ? C831 C832 H83C 109.9 . . ? C831 C832 H83D 109.9 . . ? C831 C832 C833 109(3) . . ? C833 C832 H83C 109.9 . . ? C833 C832 H83D 109.9 . . ? C832 C831 H83E 109.4 . . ? C832 C831 H83F 109.4 . . ? H83E C831 H83F 108.0 . . ? C833 C831 C832 111(4) 7_556 . ? C833 C831 H83E 109.4 7_556 . ? C833 C831 H83F 109.4 7_556 . ? C832 C833 H83G 109.3 . . ? C832 C833 H83H 109.3 . . ? C831 C833 C832 112(3) 7_556 . ? C831 C833 H83G 109.3 7_556 . ? C831 C833 H83H 109.3 7_556 . ? H83G C833 H83H 107.9 . . ? H81G C819 H81H 107.6 . . ? C824 C819 H81G 108.7 . . ? C824 C819 H81H 108.7 . . ? C820 C819 H81G 108.7 . . ? C820 C819 H81H 108.7 . . ? C820 C819 C824 114.4(19) . . ? C819 C824 H82A 108.9 . . ? C819 C824 H82B 108.9 . . ? C819 C824 C823 113.6(18) . . ? H82A C824 H82B 107.7 . . ? C823 C824 H82A 108.9 . . ? C823 C824 H82B 108.9 . . ? C824 C823 H82C 109.3 . . ? C824 C823 H82D 109.3 . . ? C824 C823 C822 111.8(18) . . ? H82C C823 H82D 107.9 . . ? C822 C823 H82C 109.3 . . ? C822 C823 H82D 109.3 . . ? C823 C822 H82E 109.1 . . ? C823 C822 H82F 109.1 . . ? H82E C822 H82F 107.9 . . ? C821 C822 C823 112.4(18) . . ? C821 C822 H82E 109.1 . . ? C821 C822 H82F 109.1 . . ? C822 C821 H82G 109.0 . . ? C822 C821 H82H 109.0 . . ? C822 C821 C820 113.1(17) . . ? H82G C821 H82H 107.8 . . ? C820 C821 H82G 109.0 . . ? C820 C821 H82H 109.0 . . ? C819 C820 C821 112.4(17) . . ? C819 C820 H82I 109.1 . . ? C819 C820 H82J 109.1 . . ? C821 C820 H82I 109.1 . . ? C821 C820 H82J 109.1 . . ? H82I C820 H82J 107.9 . . ? H81I C813 H81J 107.8 . . ? C818 C813 H81I 108.9 . . ? C818 C813 H81J 108.9 . . ? C814 C813 H81I 108.9 . . ? C814 C813 H81J 108.9 . . ? C814 C813 C818 113.2(18) . . ? C813 C818 H81K 109.4 . . ? C813 C818 H81L 109.4 . . ? H81K C818 H81L 108.0 . . ? C817 C818 C813 111.1(17) . . ? C817 C818 H81K 109.4 . . ? C817 C818 H81L 109.4 . . ? C818 C817 H81M 109.6 . . ? C818 C817 H81N 109.6 . . ? H81M C817 H81N 108.2 . . ? C816 C817 C818 110.1(17) . . ? C816 C817 H81M 109.6 . . ? C816 C817 H81N 109.6 . . ? C817 C816 H81O 109.4 . . ? C817 C816 H81P 109.4 . . ? C817 C816 C815 111.1(18) . . ? H81O C816 H81P 108.0 . . ? C815 C816 H81O 109.4 . . ? C815 C816 H81P 109.4 . . ? C816 C815 H81Q 109.0 . . ? C816 C815 H81R 109.0 . . ? H81Q C815 H81R 107.8 . . ? C814 C815 C816 113.0(17) . . ? C814 C815 H81Q 109.0 . . ? C814 C815 H81R 109.0 . . ? C813 C814 C815 111.5(16) . . ? C813 C814 H81S 109.3 . . ? C813 C814 H81T 109.3 . . ? C815 C814 H81S 109.3 . . ? C815 C814 H81T 109.3 . . ? H81S C814 H81T 108.0 . . ? H82K C829 H82L 108.2 . . ? C830 C829 H82K 109.8 . . ? C830 C829 H82L 109.8 . . ? C830 C829 C828 109(2) . . ? C828 C829 H82K 109.8 . . ? C828 C829 H82L 109.8 . . ? C829 C830 H83A 109.7 . . ? C829 C830 H83B 109.7 . . ? H83A C830 H83B 108.2 . . ? C825 C830 C829 109.6(17) . . ? C825 C830 H83A 109.7 . . ? C825 C830 H83B 109.7 . . ? C830 C825 H82M 109.3 . . ? C830 C825 H82N 109.3 . . ? C830 C825 C826 111.5(18) . . ? H82M C825 H82N 108.0 . . ? C826 C825 H82M 109.3 . . ? C826 C825 H82N 109.3 . . ? C825 C826 H82O 109.5 . . ? C825 C826 H82P 109.5 . . ? H82O C826 H82P 108.0 . . ? C827 C826 C825 110.9(18) . . ? C827 C826 H82O 109.5 . . ? C827 C826 H82P 109.5 . . ? C826 C827 H82Q 109.9 . . ? C826 C827 H82R 109.9 . . ? C826 C827 C828 108.9(18) . . ? H82Q C827 H82R 108.3 . . ? C828 C827 H82Q 109.9 . . ? C828 C827 H82R 109.9 . . ? C829 C828 C827 109.2(18) . . ? C829 C828 H82S 109.8 . . ? C829 C828 H82T 109.8 . . ? C827 C828 H82S 109.8 . . ? C827 C828 H82T 109.8 . . ? H82S C828 H82T 108.3 . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag I303 Zn32 2.536(4) . ? I304 Zn32 2.538(3) . ? I305 Zn33 2.524(7) . ? I306 Zn33 2.525(8) . ? Zn32 N306 2.082(7) . ? Zn32 N307 2.107(7) . ? I301 Zn31 2.531(7) . ? I302 Zn31 2.521(7) . ? Zn33 N305 2.021(10) 8_465 ? Zn33 N312 2.059(8) . ? Zn31 N311 2.129(12) 6_576 ? Zn31 N301 2.085(12) . ? N308 C324 1.319(9) . ? N308 C326 1.338(9) . ? N306 C318 1.345(10) . ? N306 C314 1.308(11) . ? N306 Zn42 2.065(10) . ? N309 C325 1.318(9) . ? N309 C324 1.331(9) . ? N310 C325 1.332(9) . ? N310 C326 1.343(9) . ? N307 C323 1.323(9) . ? N307 C319 1.310(10) . ? N307 Zn42 2.061(9) . ? N303 C307 1.329(11) . ? N303 C306 1.336(11) . ? N302 C308 1.315(11) . ? N302 C306 1.330(10) . ? N305 C312 1.297(11) . ? N305 C311 1.306(15) . ? N305 Zn43 2.133(10) 8_566 ? N305 Zn53 2.00(9) 8_566 ? N304 C308 1.343(10) . ? N304 C307 1.326(10) . ? N312 C336 1.294(11) . ? N312 C332 1.333(11) . ? N312 Zn43 2.074(9) . ? N312 Zn53 2.06(9) . ? C308 C316 1.488(10) . ? C316 C317 1.384(12) . ? C316 C315 1.400(11) . ? C309 C307 1.501(11) . ? C309 C313 1.320(13) . ? C309 C310 1.376(12) . ? N311 C330 1.331(15) . ? N311 C329 1.302(15) . ? N311 Zn41 2.062(10) 6_575 ? N311 Zn51 2.19(4) 6_575 ? C325 C327 1.496(10) . ? C317 H317 0.9500 . ? C317 C318 1.371(10) . ? C318 H318 0.9500 . ? C324 C321 1.471(10) . ? C327 C331 1.370(12) . ? C327 C328 1.352(13) . ? C326 C334 1.496(9) . ? C321 C322 1.378(10) . ? C321 C320 1.391(10) . ? N301 C305 1.355(15) . ? N301 C301 1.324(15) . ? N301 Zn41 2.078(11) . ? N301 Zn51 2.19(4) . ? C306 C303 1.457(13) . ? C313 H313 0.9500 . ? C313 C312 1.397(12) . ? C315 H315 0.9500 . ? C315 C314 1.376(11) . ? C303 C304 1.347(14) . ? C303 C302 1.378(13) . ? C334 C335 1.368(10) . ? C334 C333 1.372(11) . ? C335 H335 0.9500 . ? C335 C336 1.379(11) . ? C314 H314 0.9500 . ? C312 H312 0.9500 . ? C322 H322 0.9500 . ? C322 C323 1.389(11) . ? C323 H323 0.9500 . ? C336 H336 0.9500 . ? C333 H333 0.9500 . ? C333 C332 1.379(11) . ? C311 H311 0.9500 . ? C311 C310 1.383(15) . ? C311 Zn53 2.39(9) 8_566 ? C331 H331 0.9500 . ? C331 C330 1.373(14) . ? C332 H332 0.9500 . ? C330 H330 0.9500 . ? C330 Zn51 2.59(4) 6_575 ? C320 H320 0.9500 . ? C320 C319 1.344(11) . ? C304 H304 0.9500 . ? C304 C305 1.373(16) . ? C319 H319 0.9500 . ? C310 H310 0.9500 . ? C328 H328 0.9500 . ? C328 C329 1.388(13) . ? C305 H305 0.9500 . ? C329 H329 0.9500 . ? C301 H301 0.9500 . ? C301 C302 1.358(17) . ? C302 H302 0.9500 . ? I402 Zn41 2.512(8) . ? Zn41 I401 2.533(8) . ? I405 Zn43 2.546(5) . ? Zn43 I406 2.524(5) . ? I502 Zn51 2.42(4) . ? I501 Zn51 2.68(4) . ? I505 Zn53 2.53(9) . ? Zn53 I506 2.59(7) . ? I404 Zn42 2.501(9) . ? Zn42 I403 2.524(9) . ? C808 H80A 0.9900 . ? C808 H80B 0.9900 . ? C808 C809 1.518(12) . ? C808 C807 1.532(13) . ? C809 H80C 0.9900 . ? C809 H80D 0.9900 . ? C809 C810 1.524(12) . ? C810 H81A 0.9900 . ? C810 H81B 0.9900 . ? C810 C811 1.517(13) . ? C811 H81C 0.9900 . ? C811 H81D 0.9900 . ? C811 C812 1.532(13) . ? C812 H81E 0.9900 . ? C812 H81F 0.9900 . ? C812 C807 1.530(12) . ? C807 H80E 0.9900 . ? C807 H80F 0.9900 . ? C806 H80G 0.9900 . ? C806 H80H 0.9900 . ? C806 C805 1.525(13) . ? C806 C801 1.537(13) . ? C805 H80I 0.9900 . ? C805 H80J 0.9900 . ? C805 C804 1.528(13) . ? C804 H80K 0.9900 . ? C804 H80L 0.9900 . ? C804 C803 1.541(13) . ? C803 H80M 0.9900 . ? C803 H80N 0.9900 . ? C803 C802 1.536(13) . ? C802 H80O 0.9900 . ? C802 H80P 0.9900 . ? C802 C801 1.537(12) . ? C801 H80Q 0.9900 . ? C801 H80R 0.9900 . ? C832 H83C 0.9900 . ? C832 H83D 0.9900 . ? C832 C831 1.43(5) . ? C832 C833 1.53(4) . ? C831 H83E 0.9900 . ? C831 H83F 0.9900 . ? C831 C833 1.42(5) 7_556 ? C833 H83G 0.9900 . ? C833 H83H 0.9900 . ? C819 H81G 0.9900 . ? C819 H81H 0.9900 . ? C819 C824 1.525(13) . ? C819 C820 1.523(13) . ? C824 H82A 0.9900 . ? C824 H82B 0.9900 . ? C824 C823 1.529(13) . ? C823 H82C 0.9900 . ? C823 H82D 0.9900 . ? C823 C822 1.532(13) . ? C822 H82E 0.9900 . ? C822 H82F 0.9900 . ? C822 C821 1.523(13) . ? C821 H82G 0.9900 . ? C821 H82H 0.9900 . ? C821 C820 1.527(13) . ? C820 H82I 0.9900 . ? C820 H82J 0.9900 . ? C813 H81I 0.9900 . ? C813 H81J 0.9900 . ? C813 C818 1.535(13) . ? C813 C814 1.525(13) . ? C818 H81K 0.9900 . ? C818 H81L 0.9900 . ? C818 C817 1.532(13) . ? C817 H81M 0.9900 . ? C817 H81N 0.9900 . ? C817 C816 1.529(13) . ? C816 H81O 0.9900 . ? C816 H81P 0.9900 . ? C816 C815 1.532(13) . ? C815 H81Q 0.9900 . ? C815 H81R 0.9900 . ? C815 C814 1.527(13) . ? C814 H81S 0.9900 . ? C814 H81T 0.9900 . ? C829 H82K 0.9900 . ? C829 H82L 0.9900 . ? C829 C830 1.542(13) . ? C829 C828 1.544(13) . ? C830 H83A 0.9900 . ? C830 H83B 0.9900 . ? C830 C825 1.538(13) . ? C825 H82M 0.9900 . ? C825 H82N 0.9900 . ? C825 C826 1.541(13) . ? C826 H82O 0.9900 . ? C826 H82P 0.9900 . ? C826 C827 1.538(13) . ? C827 H82Q 0.9900 . ? C827 H82R 0.9900 . ? C827 C828 1.546(13) . ? C828 H82S 0.9900 . ? C828 H82T 0.9900 . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Zn32 N306 C318 C317 166.0(5) . . . . ? Zn32 N306 C314 C315 -166.6(7) . . . . ? Zn32 N307 C323 C322 -170.2(8) . . . . ? Zn32 N307 C319 C320 169.5(9) . . . . ? Zn33 N305 C312 C313 176.2(7) 8_566 . . . ? Zn33 N305 C311 C310 -176.0(10) 8_566 . . . ? Zn33 N312 C336 C335 -179.7(9) . . . . ? Zn33 N312 C332 C333 179.9(10) . . . . ? Zn31 N311 C330 C331 176.9(10) 6_575 . . . ? Zn31 N311 C329 C328 -178.7(13) 6_575 . . . ? Zn31 N301 C305 C304 -166.9(10) . . . . ? Zn31 N301 C301 C302 169.0(12) . . . . ? N308 C324 C321 C322 3.4(13) . . . . ? N308 C324 C321 C320 -173.7(9) . . . . ? N308 C326 C334 C335 172.7(9) . . . . ? N308 C326 C334 C333 -5.7(13) . . . . ? N309 C325 C327 C331 178.5(10) . . . . ? N309 C325 C327 C328 -3.3(14) . . . . ? N309 C324 C321 C322 -177.6(9) . . . . ? N309 C324 C321 C320 5.2(13) . . . . ? N310 C325 C327 C331 -5.4(14) . . . . ? N310 C325 C327 C328 172.8(10) . . . . ? N310 C326 C334 C335 -4.6(13) . . . . ? N310 C326 C334 C333 176.9(9) . . . . ? N303 C306 C303 C304 165.1(9) . . . . ? N303 C306 C303 C302 -15.4(13) . . . . ? N302 C308 C316 C317 176.3(6) . . . . ? N302 C308 C316 C315 -1.8(10) . . . . ? N302 C306 C303 C304 -12.7(12) . . . . ? N302 C306 C303 C302 166.8(9) . . . . ? N305 C311 C310 C309 -2.5(19) . . . . ? N304 C308 C316 C317 -3.5(10) . . . . ? N304 C308 C316 C315 178.4(7) . . . . ? C308 N302 C306 N303 0.9(10) . . . . ? C308 N302 C306 C303 178.5(6) . . . . ? C308 N304 C307 N303 -2.2(10) . . . . ? C308 N304 C307 C309 175.4(6) . . . . ? C308 C316 C317 C318 -176.5(6) . . . . ? C308 C316 C315 C314 176.4(7) . . . . ? C316 C317 C318 N306 1.2(10) . . . . ? C316 C315 C314 N306 -1.0(13) . . . . ? C309 C313 C312 N305 1.8(13) . . . . ? C325 N309 C324 N308 1.0(13) . . . . ? C325 N309 C324 C321 -177.9(7) . . . . ? C325 N310 C326 N308 4.2(12) . . . . ? C325 N310 C326 C334 -178.7(7) . . . . ? C325 C327 C331 C330 178.7(11) . . . . ? C325 C327 C328 C329 179.6(12) . . . . ? C317 C316 C315 C314 -1.8(11) . . . . ? C318 N306 C314 C315 3.8(12) . . . . ? C324 N308 C326 N310 -5.5(12) . . . . ? C324 N308 C326 C334 177.4(7) . . . . ? C324 N309 C325 N310 -2.5(13) . . . . ? C324 N309 C325 C327 173.2(8) . . . . ? C324 C321 C322 C323 174.8(9) . . . . ? C324 C321 C320 C319 -175.1(10) . . . . ? C307 N303 C306 N302 0.4(10) . . . . ? C307 N303 C306 C303 -177.2(6) . . . . ? C307 N304 C308 N302 3.6(10) . . . . ? C307 N304 C308 C316 -176.5(6) . . . . ? C307 C309 C313 C312 -178.2(7) . . . . ? C307 C309 C310 C311 178.6(10) . . . . ? C327 C331 C330 N311 2(2) . . . . ? C327 C328 C329 N311 2(2) . . . . ? C326 N308 C324 N309 2.7(12) . . . . ? C326 N308 C324 C321 -178.4(7) . . . . ? C326 N310 C325 N309 0.1(13) . . . . ? C326 N310 C325 C327 -175.6(8) . . . . ? C326 C334 C335 C336 -179.0(9) . . . . ? C326 C334 C333 C332 179.1(10) . . . . ? C321 C322 C323 N307 3.4(16) . . . . ? C321 C320 C319 N307 -2.8(19) . . . . ? N301 C301 C302 C303 2(2) . . . . ? C306 N303 C307 N304 0.4(10) . . . . ? C306 N303 C307 C309 -177.3(6) . . . . ? C306 N302 C308 N304 -3.1(10) . . . . ? C306 N302 C308 C316 177.1(6) . . . . ? C306 C303 C304 C305 -177.3(10) . . . . ? C306 C303 C302 C301 178.7(12) . . . . ? C313 C309 C307 N303 -156.0(7) . . . . ? C313 C309 C307 N304 26.2(10) . . . . ? C313 C309 C310 C311 2.9(15) . . . . ? C315 C316 C317 C318 1.6(10) . . . . ? C303 C304 C305 N301 -4.4(19) . . . . ? C334 C335 C336 N312 -1.1(17) . . . . ? C334 C333 C332 N312 0.7(19) . . . . ? C335 C334 C333 C332 0.6(16) . . . . ? C314 N306 C318 C317 -4.0(10) . . . . ? C312 N305 C311 C310 1.6(17) . . . . ? C312 N305 C311 Zn53 -178(3) . . . 8_566 ? C322 C321 C320 C319 7.6(16) . . . . ? C323 N307 C319 C320 -2.1(17) . . . . ? C336 N312 C332 C333 -2.2(18) . . . . ? C333 C334 C335 C336 -0.5(15) . . . . ? C311 N305 C312 C313 -1.2(13) . . . . ? C331 C327 C328 C329 -2(2) . . . . ? C332 N312 C336 C335 2.4(18) . . . . ? C330 N311 C329 C328 1(2) . . . . ? C320 C321 C322 C323 -7.9(14) . . . . ? C304 C303 C302 C301 -1.9(18) . . . . ? C319 N307 C323 C322 1.8(15) . . . . ? C310 C309 C307 N303 28.5(11) . . . . ? C310 C309 C307 N304 -149.3(8) . . . . ? C310 C309 C313 C312 -2.6(13) . . . . ? C328 C327 C331 C330 0.5(18) . . . . ? C305 N301 C301 C302 -2(2) . . . . ? C329 N311 C330 C331 -3(2) . . . . ? C329 N311 C330 Zn51 179.8(16) . . . 6_575 ? C301 N301 C305 C304 3.8(18) . . . . ? C302 C303 C304 C305 3.3(17) . . . . ? Zn41 N311 C330 C331 179.3(10) 6_575 . . . ? Zn41 N311 C329 C328 178.8(12) 6_575 . . . ? Zn41 N301 C305 C304 -177.9(10) . . . . ? Zn41 N301 C301 C302 179.4(11) . . . . ? Zn43 N305 C312 C313 175.1(6) 8_566 . . . ? Zn43 N305 C311 C310 -174.8(10) 8_566 . . . ? Zn43 N312 C336 C335 -173.8(9) . . . . ? Zn43 N312 C332 C333 173.8(10) . . . . ? Zn51 N311 C330 C331 177.7(15) 6_575 . . . ? Zn51 N311 C329 C328 -180(2) 6_575 . . . ? Zn51 N301 C305 C304 162.9(14) . . . . ? Zn51 N301 C301 C302 -150.5(17) . . . . ? Zn53 N305 C312 C313 -177(6) 8_566 . . . ? Zn53 N305 C311 C310 180(3) 8_566 . . . ? Zn53 N312 C336 C335 151(3) . . . . ? Zn53 N312 C332 C333 -156(3) . . . . ? Zn42 N306 C318 C317 164.6(6) . . . . ? Zn42 N306 C314 C315 -164.7(7) . . . . ? Zn42 N307 C323 C322 -167.4(8) . . . . ? Zn42 N307 C319 C320 167.0(10) . . . . ? C808 C809 C810 C811 52(4) . . . . ? C809 C808 C807 C812 58(3) . . . . ? C809 C810 C811 C812 -51(4) . . . . ? C810 C811 C812 C807 55(3) . . . . ? C811 C812 C807 C808 -60(3) . . . . ? C807 C808 C809 C810 -55(3) . . . . ? C806 C805 C804 C803 57(3) . . . . ? C805 C806 C801 C802 54(3) . . . . ? C805 C804 C803 C802 -61(3) . . . . ? C804 C803 C802 C801 63(3) . . . . ? C803 C802 C801 C806 -61(3) . . . . ? C801 C806 C805 C804 -53(3) . . . . ? C831 C832 C833 C831 57(5) . . . 7_556 ? C833 C832 C831 C833 -57(4) . . . 7_556 ? C819 C824 C823 C822 50(5) . . . . ? C824 C819 C820 C821 47(5) . . . . ? C824 C823 C822 C821 -53(4) . . . . ? C823 C822 C821 C820 53(4) . . . . ? C822 C821 C820 C819 -50(4) . . . . ? C820 C819 C824 C823 -48(5) . . . . ? C813 C818 C817 C816 57(4) . . . . ? C818 C813 C814 C815 50(4) . . . . ? C818 C817 C816 C815 -57(4) . . . . ? C817 C816 C815 C814 55(4) . . . . ? C816 C815 C814 C813 -51(4) . . . . ? C814 C813 C818 C817 -54(4) . . . . ? C829 C830 C825 C826 56(4) . . . . ? C830 C829 C828 C827 62(4) . . . . ? C830 C825 C826 C827 -56(4) . . . . ? C825 C826 C827 C828 58(4) . . . . ? C826 C827 C828 C829 -61(4) . . . . ? C828 C829 C830 C825 -59(4) . . . . ? loop_ _exptl_oxdiff_crystal_face_indexfrac_h _exptl_oxdiff_crystal_face_indexfrac_k _exptl_oxdiff_crystal_face_indexfrac_l _exptl_oxdiff_crystal_face_x _exptl_oxdiff_crystal_face_y _exptl_oxdiff_crystal_face_z 0.0000 0.0000 -1.0000 0.0528 -0.0008 -0.0039 -0.0000 -0.0000 1.0000 -0.0528 0.0008 0.0039 -1.0000 -1.0000 1.0000 -0.0363 -0.0031 0.1141 1.0000 1.0000 -1.0000 0.0363 0.0031 -0.1141 1.0000 0.0000 -0.0000 -0.0089 0.0418 -0.0160 -1.0000 -0.0000 0.0000 0.0089 -0.0418 0.0160 2.0000 -2.0000 -1.0001 0.0501 0.1586 0.1523 2.0000 0.0000 -1.0000 0.0350 0.0828 -0.0360 -2.0000 -0.0000 1.0000 -0.0350 -0.0828 0.0360 -1.0000 1.0000 1.0000 -0.0514 -0.0789 -0.0742 -2.0000 2.0000 -1.0000 0.0554 -0.1601 -0.1602 -1.0000 0.0000 -1.0000 0.0616 -0.0425 0.0121 1.0000 -0.0000 1.0000 -0.0616 0.0425 -0.0121