#------------------------------------------------------------------------------ #$Date: 2023-02-14 11:53:17 +0200 (Tue, 14 Feb 2023) $ #$Revision: 280882 $ #$URL: file:///home/coder/svn-repositories/cod/cif/8/10/67/8106777.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_8106777 loop_ _publ_author_name 'Zhang, Rong-Hua' 'Zhao, Dan' 'Ma, Fa-Xue' _publ_section_title ; Crystal structure of poly[aqua-ethylenediamine-tetraacetatolead(II)zinc(II)] ; _journal_issue 1 _journal_name_full 'Zeitschrift f\"ur Kristallographie - New Crystal Structures' _journal_page_first 35 _journal_page_last 36 _journal_paper_doi 10.1515/ncrs-2014-9086 _journal_volume 231 _journal_year 2016 _chemical_formula_moiety 'C10 H12 N2 O8 Pb Zn, H2 O' _chemical_formula_sum 'C10 H14 N2 O9 Pb Zn' _chemical_formula_weight 578.79 _chemical_name_systematic ; catena-((\m5-Ethylenediamine-tetraacetato)-plumbum(ii)-zinc(ii) monohydrate) ; _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens mixed _cell_angle_alpha 101.6040(10) _cell_angle_beta 106.5400(10) _cell_angle_gamma 98.9310(10) _cell_formula_units_Z 2 _cell_length_a 7.4992(6) _cell_length_b 8.2890(7) _cell_length_c 11.8236(10) _cell_measurement_reflns_used 203 _cell_measurement_temperature 296(2) _cell_measurement_theta_max 24.58 _cell_measurement_theta_min 2.47 _cell_volume 672.25(10) _computing_cell_refinement 'SAINT (Bruker, 2013)' _computing_data_collection 'SMART APEX II (Bruker, 2013)' _computing_data_reduction 'SAINT (Bruker, 2013)' _computing_molecular_graphics 'SHELXTL (Sheldrick, 2013)' _computing_publication_material 'SHELXTL (Sheldrick, 2013)' _computing_structure_refinement 'SHELXL (Sheldrick, 2013)' _computing_structure_solution 'SHELXS (Sheldrick, 2013)' _diffrn_ambient_temperature 296(2) _diffrn_detector_area_resol_mean 83.33 _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.988 _diffrn_measurement_device_type 'Bruker smart APEX II CCD' _diffrn_measurement_method '\w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0254 _diffrn_reflns_av_unetI/netI 0.0301 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.988 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_number 8308 _diffrn_reflns_point_group_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.988 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 28.296 _diffrn_reflns_theta_min 2.575 _diffrn_source 'fine-focus sealed tube' _exptl_absorpt_coefficient_mu 14.345 _exptl_absorpt_correction_T_max 0.514 _exptl_absorpt_correction_T_min 0.391 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details '(SADABS; Sheldrick, 1996)' _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 2.859 _exptl_crystal_density_meas . _exptl_crystal_description prism _exptl_crystal_F_000 544 _exptl_crystal_size_max 0.200 _exptl_crystal_size_mid 0.050 _exptl_crystal_size_min 0.050 _refine_diff_density_max 0.947 _refine_diff_density_min -1.093 _refine_diff_density_rms 0.131 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.037 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 208 _refine_ls_number_reflns 3290 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.037 _refine_ls_R_factor_all 0.0203 _refine_ls_R_factor_gt 0.0188 _refine_ls_shift/su_max 0.003 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0177P)^2^+0.4967P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0437 _refine_ls_wR_factor_ref 0.0442 _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 3138 _reflns_number_total 3290 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file suppl_ncrs-2014-9086_suppl.cif _cod_data_source_block a _cod_database_code 8106777 _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_min 0.162 _shelx_estimated_absorpt_t_max 0.534 _shelxl_version_number 2013-4 _shelx_res_file ; TITL f:\process\bysj2_36\worR = New: P-1 CELL 0.71073 7.4992 8.2890 11.8236 101.604 106.540 98.931 ZERR 2.0000 0.0006 0.0007 0.0010 0.001 0.001 0.001 LATT 1 SFAC C H N O ZN PB UNIT 20 28 4 18 2 2 MERG 2 FMAP 2 GRID PLAN 20 TEMP 23 SIZE 0.2 0.05 0.05 BOND $H HTAB O9 O6 L.S. 10 ACTA WGHT 0.017700 0.496700 FVAR 0.13727 PB1 6 -0.177421 1.072315 0.601831 11.00000 0.01834 0.02046 = 0.01884 0.00834 0.00700 0.00540 ZN1 5 0.096684 0.654772 0.659865 11.00000 0.01583 0.01664 = 0.01500 0.00584 0.00494 0.00172 C1 1 0.424135 0.759135 0.582716 11.00000 0.01784 0.01675 = 0.01674 0.00240 0.00346 -0.00058 C2 1 0.499965 0.636493 0.650415 11.00000 0.02054 0.02085 = 0.02188 0.00801 0.01082 0.00620 AFIX 23 H2A 2 0.505922 0.538409 0.592163 11.00000 -1.20000 H2B 2 0.629031 0.689091 0.704601 11.00000 -1.20000 AFIX 0 C3 1 0.342046 0.395228 0.699860 11.00000 0.01886 0.01330 = 0.01905 0.00580 0.00370 0.00259 AFIX 23 H3A 2 0.299830 0.363758 0.764322 11.00000 -1.20000 H3B 2 0.457864 0.355939 0.701676 11.00000 -1.20000 AFIX 0 C4 1 0.189646 0.310168 0.577839 11.00000 0.01541 0.01501 = 0.01757 0.00302 0.00883 0.00304 C5 1 0.478567 0.665924 0.853840 11.00000 0.01367 0.01951 = 0.01619 0.00115 0.00050 0.00069 AFIX 23 H5A 2 0.535940 0.783073 0.863064 11.00000 -1.20000 H5B 2 0.579518 0.611831 0.887917 11.00000 -1.20000 AFIX 0 C6 1 0.336513 0.658351 0.923016 11.00000 0.01995 0.02386 = 0.01550 0.00845 0.00360 0.00837 AFIX 23 H6A 2 0.289134 0.541870 0.921380 11.00000 -1.20000 H6B 2 0.399204 0.721633 1.007592 11.00000 -1.20000 AFIX 0 C7 1 0.217732 0.915713 0.905602 11.00000 0.02300 0.01922 = 0.01878 0.00128 0.00234 0.00493 AFIX 23 H7A 2 0.350127 0.960409 0.915154 11.00000 -1.20000 H7B 2 0.199647 0.951366 0.984098 11.00000 -1.20000 AFIX 0 C8 1 0.088588 0.985839 0.812370 11.00000 0.02488 0.02077 = 0.02329 0.00773 0.01071 0.00774 C9 1 -0.097516 0.482397 0.795878 11.00000 0.01369 0.02411 = 0.02440 0.01303 0.00346 0.00381 C10 1 0.000003 0.653918 0.886516 11.00000 0.02089 0.02715 = 0.01925 0.00805 0.01023 0.00356 AFIX 23 H10A 2 -0.087488 0.728905 0.878296 11.00000 -1.20000 H10B 2 0.031527 0.640280 0.968987 11.00000 -1.20000 AFIX 0 O1 4 0.513359 0.814462 0.518991 11.00000 0.02428 0.02945 = 0.03393 0.01764 0.01713 0.00485 O2 4 0.272533 0.803045 0.593516 11.00000 0.02149 0.02253 = 0.02773 0.01432 0.01300 0.00833 O3 4 0.128111 0.398303 0.508527 11.00000 0.02073 0.01932 = 0.01889 0.00498 0.00070 0.00366 O4 4 0.132785 0.150639 0.558007 11.00000 0.02094 0.01471 = 0.02276 0.00260 0.01118 -0.00038 O5 4 -0.060232 0.451149 0.696727 11.00000 0.02338 0.02301 = 0.01981 0.00583 0.00553 -0.00124 O6 4 -0.212814 0.388036 0.824629 11.00000 0.02336 0.03709 = 0.04085 0.02142 0.01097 -0.00222 O7 4 -0.012078 0.879455 0.710770 11.00000 0.03375 0.02348 = 0.01576 0.00439 0.00253 0.01069 O8 4 0.089205 1.137918 0.836564 11.00000 0.05530 0.02128 = 0.03870 0.00618 0.00838 0.01591 O9 4 -0.405126 0.065655 0.778570 11.00000 0.07293 0.03196 = 0.05116 0.00149 0.00677 -0.00056 AFIX 3 H9A 2 -0.337246 0.181575 0.791570 11.00000 -1.20000 H9B 2 -0.536446 0.073885 0.730170 11.00000 -1.20000 AFIX 0 N1 3 0.383716 0.580376 0.722588 11.00000 0.01860 0.01279 = 0.01172 0.00335 0.00526 0.00173 N2 3 0.174837 0.730521 0.866546 11.00000 0.01435 0.01652 = 0.01637 0.00555 0.00370 0.00281 HKLF 4 REM f:\process\bysj2_36\worR = New: P-1 REM R1 = 0.0188 for 3138 Fo > 4sig(Fo) and 0.0203 for all 3290 data REM 208 parameters refined using 0 restraints END WGHT 0.0177 0.4969 REM Highest difference peak 0.947, deepest hole -1.093, 1-sigma level 0.131 Q1 1 -0.1934 1.1678 0.6088 11.00000 0.05 0.95 Q2 1 -0.2791 1.1259 0.5275 11.00000 0.05 0.76 Q3 1 -0.1008 1.2057 0.6729 11.00000 0.05 0.63 Q4 1 -0.2400 0.9283 0.5219 11.00000 0.05 0.61 Q5 1 -0.3428 1.0301 0.5626 11.00000 0.05 0.61 Q6 1 -0.1693 0.9663 0.5996 11.00000 0.05 0.61 Q7 1 -0.2062 0.9994 0.7040 11.00000 0.05 0.60 Q8 1 0.1425 0.8413 0.5044 11.00000 0.05 0.58 Q9 1 -0.0789 1.0043 0.6732 11.00000 0.05 0.55 Q10 1 0.0097 0.7531 0.5820 11.00000 0.05 0.50 Q11 1 -0.0855 1.1333 0.7483 11.00000 0.05 0.49 Q12 1 0.0781 0.0429 0.5023 11.00000 0.05 0.46 Q13 1 0.0008 0.1053 0.5207 11.00000 0.05 0.44 Q14 1 -0.0024 0.6365 0.6064 11.00000 0.05 0.44 Q15 1 -0.1553 0.8541 0.6057 11.00000 0.05 0.43 Q16 1 0.0933 0.7346 0.5358 11.00000 0.05 0.42 Q17 1 0.6525 0.8748 0.4644 11.00000 0.05 0.41 Q18 1 0.3713 0.4887 0.7156 11.00000 0.05 0.40 Q19 1 -0.2459 0.1839 0.7042 11.00000 0.05 0.40 Q20 1 -0.1942 1.1097 0.6910 11.00000 0.05 0.39 ; _shelx_res_checksum 73679 _shelx_hkl_file ; -1 0 0 310.94 9.84 1 0 0 295.24 9.77 -2 0 0 24.15 0.92 -2 0 0 24.03 0.98 2 0 0 25.74 0.96 -3 0 0 439.42 14.55 -3 0 0 438.03 14.34 3 0 0 431.95 14.21 -4 0 0 62.75 2.44 -4 0 0 64.76 2.36 4 0 0 64.71 2.39 -5 0 0 23.07 1.18 -5 0 0 21.82 1.06 5 0 0 22.14 1.10 -6 0 0 52.40 2.26 6 0 0 52.20 2.18 6 0 0 53.06 1.99 -7 0 0 3.06 0.59 7 0 0 3.18 0.53 -8 0 0 27.37 1.63 8 0 0 28.01 1.55 -9 0 0 10.23 1.14 9 0 0 12.51 1.07 9 -1 0 3.73 0.67 -9 1 0 5.46 0.84 8 -1 0 37.26 1.77 -8 1 0 32.64 1.83 7 -1 0 0.37 0.30 7 -1 0 0.33 0.29 -7 1 0 0.45 0.39 6 -1 0 75.00 2.86 6 -1 0 76.84 2.70 -6 1 0 71.22 2.95 5 -1 0 177.61 6.05 5 -1 0 175.52 5.77 -5 1 0 177.33 6.17 4 -1 0 24.52 1.01 4 -1 0 19.81 0.90 -4 1 0 20.47 1.02 -4 1 0 20.62 0.98 3 -1 0 228.61 7.60 3 -1 0 233.23 7.28 -3 1 0 229.36 7.81 -3 1 0 230.45 7.68 2 -1 0 352.96 10.39 2 -1 0 332.71 10.83 -2 1 0 291.37 11.15 -2 1 0 356.38 10.91 1 -1 0 91.50 3.24 -1 1 0 98.51 3.25 -1 1 0 103.02 3.10 0 1 0 107.12 3.58 0 1 0 109.71 3.54 0 1 0 109.37 3.66 -1 -1 0 374.34 12.68 1 1 0 389.18 12.57 1 1 0 404.42 12.94 -2 -1 0 16.25 0.71 -2 -1 0 16.54 0.76 2 1 0 15.52 0.71 2 1 0 16.00 0.60 -3 -1 0 156.15 5.34 3 1 0 156.41 4.93 3 1 0 153.92 5.26 -4 -1 0 23.18 1.13 -4 -1 0 22.19 1.01 4 1 0 21.92 0.89 -5 -1 0 81.53 3.05 -5 -1 0 78.58 3.13 5 1 0 82.94 3.06 5 1 0 81.31 2.78 -6 -1 0 102.94 4.00 6 1 0 106.38 3.93 -7 -1 0 12.99 1.05 7 1 0 13.48 0.97 -8 -1 0 34.65 1.88 8 1 0 33.16 1.78 -9 -1 0 61.22 2.95 9 1 0 62.78 2.87 -9 2 0 1.84 0.60 8 -2 0 98.05 3.62 8 -2 0 97.83 3.76 -8 2 0 96.91 3.95 7 -2 0 93.25 3.56 7 -2 0 97.44 3.44 -7 2 0 93.39 3.73 6 -2 0 0.94 0.31 6 -2 0 0.87 0.31 -6 2 0 2.88 0.49 5 -2 0 227.76 7.70 5 -2 0 227.95 7.39 -5 2 0 229.64 7.84 4 -2 0 148.81 4.92 4 -2 0 147.62 4.73 -4 2 0 148.67 5.01 -4 2 0 130.31 5.05 3 -2 0 20.65 0.91 3 -2 0 20.20 0.86 -3 2 0 21.22 0.88 -3 2 0 20.66 0.92 2 -2 0 84.23 3.12 -2 2 0 94.60 2.96 -2 2 0 88.56 3.10 -2 2 0 92.20 3.10 -1 2 0 7.40 0.38 -1 2 0 8.04 0.41 -1 2 0 7.47 0.37 -1 2 0 8.11 0.38 0 -2 0 63.74 2.23 0 2 0 63.65 2.04 0 2 0 64.55 2.25 0 2 0 63.10 2.17 -1 -2 0 206.39 7.16 1 2 0 213.74 7.03 1 2 0 221.25 7.24 -2 -2 0 12.54 0.70 2 2 0 12.17 0.63 2 2 0 13.31 0.51 -3 -2 0 254.62 8.77 -3 -2 0 263.71 8.69 3 2 0 253.89 8.04 3 2 0 256.36 8.57 -4 -2 0 251.00 8.61 -4 -2 0 253.27 8.56 4 2 0 247.03 8.45 -5 -2 0 0.80 0.37 -5 -2 0 -0.02 0.12 5 2 0 0.16 0.25 -6 -2 0 76.95 3.15 6 2 0 75.17 3.05 -7 -2 0 60.13 2.64 7 2 0 53.75 2.49 -8 -2 0 1.06 0.56 8 2 0 2.05 0.58 9 -3 0 26.24 1.45 -9 3 0 22.43 1.55 8 -3 0 14.83 1.01 -8 3 0 14.86 1.15 7 -3 0 107.05 3.81 7 -3 0 103.57 3.88 6 -3 0 29.27 1.34 6 -3 0 27.28 1.30 -6 3 0 27.83 1.43 5 -3 0 38.05 1.55 5 -3 0 37.38 1.57 -5 3 0 37.65 1.67 4 -3 0 80.62 2.93 4 -3 0 82.47 2.84 -4 3 0 76.47 3.00 -4 3 0 85.53 2.89 3 -3 0 6.53 0.50 3 -3 0 6.44 0.42 -3 3 0 6.22 0.37 -3 3 0 6.14 0.46 2 -3 0 208.32 6.77 -2 3 0 200.35 6.82 -2 3 0 199.98 6.89 -2 3 0 208.26 6.49 -1 3 0 164.93 5.53 -1 3 0 168.74 5.23 -1 3 0 158.91 5.62 -1 3 0 167.50 5.45 0 -3 0 102.96 3.56 0 3 0 101.58 3.58 0 3 0 97.94 3.45 0 3 0 105.68 3.24 -1 -3 0 365.47 12.33 1 3 0 365.44 12.47 1 3 0 381.28 11.44 1 3 0 370.19 12.11 -2 -3 0 106.95 4.00 2 3 0 115.58 4.01 2 3 0 113.72 3.91 -3 -3 0 34.86 1.53 -3 -3 0 38.81 1.63 3 3 0 34.79 1.50 3 3 0 33.93 1.51 -4 -3 0 204.88 7.31 -4 -3 0 215.23 7.29 4 3 0 204.43 7.17 -5 -3 0 35.90 1.65 -5 -3 0 35.06 1.74 5 3 0 33.17 1.65 -6 -3 0 27.55 1.56 -6 -3 0 26.46 1.46 6 3 0 26.66 1.50 -7 -3 0 20.09 1.43 7 3 0 21.81 1.40 -8 -3 0 0.46 0.55 8 3 0 0.54 0.50 9 -4 0 12.56 1.00 -9 4 0 9.73 1.12 8 -4 0 1.27 0.44 -8 4 0 1.15 0.51 7 -4 0 40.71 1.80 -7 4 0 39.17 1.95 6 -4 0 16.50 0.97 -6 4 0 17.40 1.07 5 -4 0 82.38 3.04 5 -4 0 83.21 2.99 -5 4 0 83.05 3.18 4 -4 0 198.68 6.72 4 -4 0 196.83 6.46 -4 4 0 198.43 6.73 -4 4 0 197.33 6.80 3 -4 0 3.78 0.44 3 -4 0 2.70 0.34 -3 4 0 3.56 0.32 -3 4 0 3.36 0.41 -3 4 0 3.75 0.39 -2 4 0 246.50 8.37 -2 4 0 256.33 8.27 -2 4 0 249.15 7.94 -1 4 0 488.09 15.96 -1 4 0 484.93 16.29 0 -4 0 183.08 6.39 0 4 0 193.12 5.88 0 4 0 186.18 6.46 0 4 0 184.75 6.23 -1 -4 0 93.45 3.51 1 4 0 94.38 2.97 1 4 0 94.74 3.33 1 4 0 93.87 3.43 -2 -4 0 179.04 6.42 2 4 0 185.57 6.27 2 4 0 185.55 6.43 -3 -4 0 27.69 1.40 3 4 0 28.05 1.31 3 4 0 25.88 1.28 -4 -4 0 50.34 2.16 -4 -4 0 48.79 2.21 4 4 0 48.18 2.11 -5 -4 0 34.82 1.81 -5 -4 0 34.13 1.72 5 4 0 35.14 1.73 -6 -4 0 0.60 0.47 -6 -4 0 1.25 0.53 6 4 0 0.17 0.39 -7 -4 0 39.52 2.13 7 4 0 36.29 2.00 9 -5 0 20.27 1.29 -9 5 0 16.46 1.34 8 -5 0 0.47 0.38 -8 5 0 0.41 0.44 7 -5 0 68.81 2.73 -7 5 0 67.63 2.94 6 -5 0 106.22 3.89 -6 5 0 109.97 4.14 5 -5 0 1.21 0.33 -5 5 0 1.97 0.43 4 -5 0 194.55 6.32 4 -5 0 184.88 6.60 -4 5 0 194.64 6.59 -4 5 0 191.38 6.65 3 -5 0 129.49 4.35 3 -5 0 120.09 4.13 -3 5 0 121.33 4.38 -3 5 0 122.12 4.35 -2 5 0 3.39 0.35 -2 5 0 3.09 0.37 -2 5 0 2.67 0.35 -2 5 0 2.84 0.40 -1 5 0 282.69 9.69 -1 5 0 284.52 8.94 -1 5 0 284.16 9.53 0 -5 0 64.96 2.57 0 5 0 64.24 2.41 0 5 0 65.64 2.17 0 5 0 66.32 2.53 -1 -5 0 8.47 0.83 1 5 0 7.40 0.56 1 5 0 8.56 0.61 -2 -5 0 74.44 3.04 2 5 0 77.34 2.90 2 5 0 75.71 2.96 -3 -5 0 19.11 1.16 3 5 0 15.45 0.98 3 5 0 15.23 0.97 -4 -5 0 61.32 2.65 -4 -5 0 58.94 2.64 4 5 0 61.92 2.60 -5 -5 0 78.21 3.27 -5 -5 0 74.52 3.20 5 5 0 73.47 3.16 -6 -5 0 0.91 0.52 -6 -5 0 0.55 0.53 6 5 0 0.22 0.43 -7 -5 0 30.90 1.91 7 5 0 30.53 1.87 8 -6 0 31.13 1.64 -8 6 0 29.18 1.76 7 -6 0 12.65 0.94 -7 6 0 12.81 1.04 6 -6 0 96.17 3.65 -6 6 0 101.54 3.90 5 -6 0 110.19 3.98 -5 6 0 113.69 4.23 4 -6 0 20.46 1.03 -4 6 0 19.24 1.11 3 -6 0 80.38 2.95 3 -6 0 78.65 2.81 -3 6 0 76.44 3.01 2 -6 0 14.71 0.75 -2 6 0 14.21 0.88 -2 6 0 14.65 0.84 -2 6 0 14.86 0.81 1 -6 0 56.52 1.98 1 -6 0 57.32 2.32 -1 6 0 53.54 2.25 -1 6 0 55.52 2.25 0 -6 0 45.70 2.01 0 6 0 42.29 1.87 0 6 0 43.47 1.79 -1 -6 0 28.19 1.55 1 6 0 27.52 1.38 1 6 0 28.26 1.34 -2 -6 0 154.10 5.66 2 6 0 153.04 5.47 2 6 0 152.65 5.61 -3 -6 0 49.12 2.26 3 6 0 46.79 2.14 3 6 0 46.64 2.14 -4 -6 0 3.48 0.71 -4 -6 0 3.97 0.70 4 6 0 3.18 0.61 -5 -6 0 104.70 4.32 -5 -6 0 106.07 4.32 5 6 0 104.99 4.26 -6 -6 0 28.64 1.83 6 6 0 28.03 1.80 8 -7 0 40.65 2.01 -8 7 0 38.58 2.15 7 -7 0 4.20 0.66 -7 7 0 4.04 0.74 6 -7 0 18.33 1.13 -6 7 0 18.62 1.23 5 -7 0 19.31 1.11 -5 7 0 20.08 1.23 4 -7 0 4.81 0.56 -4 7 0 3.73 0.59 3 -7 0 59.62 2.24 -3 7 0 58.02 2.45 -3 7 0 57.09 2.35 2 -7 0 14.66 0.80 -2 7 0 14.49 0.87 -2 7 0 15.14 0.92 -2 7 0 15.92 1.00 1 -7 0 32.45 1.66 -1 7 0 32.55 1.55 0 -7 0 163.28 6.01 0 7 0 161.09 5.92 0 7 0 165.49 5.73 -1 -7 0 11.97 1.17 1 7 0 12.86 0.88 1 7 0 12.26 0.89 -2 -7 0 30.25 1.70 2 7 0 30.66 1.58 2 7 0 30.32 1.60 -3 -7 0 100.71 4.14 -3 -7 0 107.97 4.23 3 7 0 100.91 4.03 3 7 0 101.16 4.09 -4 -7 0 23.02 1.52 -4 -7 0 23.67 1.54 4 7 0 21.36 1.44 -5 -7 0 6.05 0.96 5 7 0 7.03 0.98 7 -8 0 1.93 0.53 -7 8 0 2.55 0.67 6 -8 0 41.37 1.97 -6 8 0 44.55 2.18 5 -8 0 67.19 2.62 -5 8 0 59.98 2.76 4 -8 0 0.42 0.33 -4 8 0 0.44 0.42 3 -8 0 107.08 3.77 -3 8 0 105.44 4.04 -3 8 0 105.52 4.11 2 -8 0 140.19 5.47 -2 8 0 151.57 5.44 -2 8 0 149.12 5.45 1 -8 0 24.92 1.48 -1 8 0 24.00 1.34 0 -8 0 49.25 2.41 0 8 0 50.99 2.17 0 8 0 48.02 2.23 -1 -8 0 60.39 2.88 1 8 0 61.16 2.71 1 8 0 64.48 2.65 -2 -8 0 0.62 0.55 2 8 0 1.55 0.49 2 8 0 2.53 0.56 -3 -8 0 9.85 1.13 3 8 0 11.73 1.15 -4 -8 0 2.82 0.77 4 8 0 2.39 0.67 7 -9 0 14.76 1.15 6 -9 0 3.93 0.67 -6 9 0 4.22 0.80 5 -9 0 63.64 2.64 -5 9 0 62.54 2.88 4 -9 0 31.40 1.54 -4 9 0 31.16 1.74 -3 9 0 5.10 0.68 -3 9 0 4.26 0.74 2 -9 0 56.17 2.64 -2 9 0 53.61 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1.21 -1 0 13 19.10 1.27 2 0 13 30.48 1.86 7 -1 -13 2.55 0.78 -7 1 13 3.27 0.87 6 -1 -13 27.14 1.75 -6 1 13 25.16 1.82 5 -1 -13 6.27 0.95 -5 1 13 7.51 1.05 4 -1 -13 15.14 1.27 -4 1 13 18.31 1.36 3 -1 -13 17.34 1.21 -3 1 13 15.03 1.24 2 -1 -13 7.13 0.85 -2 1 13 6.72 0.88 -1 1 13 50.35 2.45 7 -2 -13 7.74 1.10 -7 2 13 6.24 1.09 6 -2 -13 26.26 1.77 -6 2 13 29.00 1.91 5 -2 -13 13.33 1.33 -5 2 13 12.20 1.31 4 -2 -13 17.32 1.31 -4 2 13 17.69 1.38 3 -2 -13 54.26 2.44 -3 2 13 49.43 2.59 -2 2 13 9.51 1.10 -1 2 13 24.68 1.61 -1 -2 -13 14.73 1.44 6 -3 -13 43.86 2.40 -6 3 13 47.73 2.65 5 -3 -13 44.13 2.33 -5 3 13 47.78 2.59 4 -3 -13 2.25 0.67 -4 3 13 2.05 0.69 -3 3 13 24.80 1.70 -2 3 13 35.51 2.09 1 -3 -13 2.45 0.70 -1 3 13 1.37 0.60 -4 4 13 16.41 1.49 -3 4 13 5.02 0.95 2 -4 -13 5.92 0.99 -2 4 13 4.25 0.88 4 6 -14 0.57 0.72 -4 -6 14 0.36 0.52 -4 -6 14 0.35 0.65 3 6 -14 34.55 2.17 -3 -6 14 37.53 2.18 -3 -6 14 35.18 2.03 2 6 -14 7.77 1.15 -2 -6 14 9.78 1.16 1 6 -14 12.63 1.42 -1 -6 14 12.75 1.36 0 6 -14 25.69 1.83 0 -6 14 28.59 1.93 5 5 -14 13.12 1.46 -5 -5 14 13.11 1.50 4 5 -14 1.80 0.71 -4 -5 14 0.68 0.64 3 5 -14 45.37 2.46 -3 -5 14 47.95 2.37 -3 -5 14 44.55 2.52 2 5 -14 25.46 1.76 -2 -5 14 29.13 1.76 1 5 -14 4.54 0.87 -1 -5 14 5.04 0.89 0 -5 14 56.42 2.83 -1 5 -14 27.27 1.83 1 -5 14 31.43 1.90 6 4 -14 8.73 1.25 5 4 -14 73.99 3.37 -5 -4 14 69.42 3.54 4 4 -14 24.11 1.62 -4 -4 14 23.25 1.79 3 4 -14 20.43 1.49 -3 -4 14 21.73 1.63 2 4 -14 95.36 4.05 -2 -4 14 102.90 4.14 1 4 -14 20.01 1.46 -1 -4 14 20.35 1.51 0 -4 14 14.51 1.24 -1 4 -14 24.86 1.65 1 -4 14 23.93 1.60 6 3 -14 2.80 0.82 -6 -3 14 2.41 0.84 5 3 -14 28.64 1.82 -5 -3 14 27.32 1.96 4 3 -14 68.23 3.07 -4 -3 14 66.46 3.33 3 3 -14 2.95 0.70 -3 -3 14 1.25 0.67 2 3 -14 23.52 1.55 -2 -3 14 24.75 1.66 1 3 -14 26.69 1.68 -1 -3 14 31.37 1.76 0 3 -14 2.25 0.67 0 -3 14 2.96 0.68 -1 3 -14 14.76 1.26 1 -3 14 18.34 1.33 6 2 -14 22.61 1.67 -6 -2 14 22.03 1.82 5 2 -14 4.99 0.86 -5 -2 14 3.40 0.88 4 2 -14 27.51 1.71 -4 -2 14 27.77 1.91 3 2 -14 8.69 1.02 -3 -2 14 7.99 1.08 2 2 -14 14.95 1.18 -2 -2 14 15.41 1.24 1 2 -14 37.52 1.96 0 2 -14 -0.06 0.45 -1 2 -14 50.67 2.43 1 -2 14 51.87 2.46 6 1 -14 15.46 1.53 -6 -1 14 14.44 1.60 5 1 -14 8.81 1.12 -5 -1 14 7.91 1.13 4 1 -14 62.11 2.89 -4 -1 14 65.42 3.13 3 1 -14 26.89 1.67 -3 -1 14 31.13 1.82 2 1 -14 25.23 1.54 -2 -1 14 27.12 1.64 1 1 -14 72.39 3.08 0 1 -14 57.68 2.60 6 0 -14 36.28 2.13 -6 0 14 29.55 2.05 5 0 -14 4.95 0.90 -5 0 14 4.11 0.85 4 0 -14 25.20 1.58 -4 0 14 23.24 1.63 3 0 -14 70.95 3.06 -3 0 14 68.86 3.19 2 0 -14 13.90 1.12 -2 0 14 14.25 1.15 1 0 -14 16.98 1.20 6 -1 -14 37.41 2.21 -6 1 14 36.27 2.24 5 -1 -14 35.02 2.04 -5 1 14 33.11 2.05 4 -1 -14 0.48 0.54 -4 1 14 0.64 0.55 3 -1 -14 19.99 1.38 -3 1 14 19.04 1.41 -2 1 14 14.53 1.22 5 -2 -14 22.36 1.61 -5 2 14 18.62 1.51 4 -2 -14 0.07 0.53 -4 2 14 -0.28 0.49 -3 2 14 24.78 1.66 -2 2 14 13.04 1.19 -1 2 14 3.67 0.75 3 5 -15 3.11 0.84 2 5 -15 23.50 1.67 -2 -5 15 22.60 1.66 1 5 -15 1.73 0.70 -1 -5 15 1.62 0.72 4 4 -15 24.17 1.69 -4 -4 15 23.66 1.81 3 4 -15 0.41 0.57 -3 -4 15 0.93 0.70 2 4 -15 52.99 2.62 1 4 -15 49.46 2.53 -1 -4 15 50.14 2.55 0 4 -15 -0.77 0.47 0 -4 15 -0.16 0.52 5 3 -15 13.92 1.41 -5 -3 15 10.73 1.43 4 3 -15 52.30 2.67 -4 -3 15 59.54 3.07 3 3 -15 19.23 1.41 -3 -3 15 17.17 1.47 2 3 -15 7.05 1.02 1 3 -15 48.86 2.44 0 3 -15 17.64 1.36 5 2 -15 12.36 1.34 -5 -2 15 11.46 1.45 4 2 -15 18.87 1.47 -4 -2 15 23.10 1.73 3 2 -15 32.20 1.86 -3 -2 15 33.70 2.01 2 2 -15 0.20 0.49 1 2 -15 19.89 1.42 0 2 -15 5.55 0.88 5 1 -15 3.85 0.82 -5 -1 15 3.12 0.83 4 1 -15 2.04 0.70 -4 -1 15 3.03 0.76 3 1 -15 10.68 1.16 -3 -1 15 14.71 1.23 2 1 -15 0.11 0.52 1 1 -15 29.78 1.73 5 0 -15 8.97 1.18 -5 0 15 8.95 1.19 4 0 -15 3.62 0.79 -4 0 15 3.71 0.80 3 0 -15 44.26 2.26 -3 0 15 47.19 2.41 2 0 -15 19.56 1.34 -2 0 15 19.38 1.39 4 -1 -15 7.97 1.06 -4 1 15 7.75 1.05 3 -1 -15 10.24 1.11 -3 1 15 10.76 1.19 0 0 0 0.00 0.00 ; _shelx_hkl_checksum 61643 _publcif_info_exptl_table_max_cols 4 _publcif_info_exptl_table_use_headnotes n loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' 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 Pb1 Pb -0.17742(2) 1.07232(2) 0.60183(2) 0.01840(5) Uani 1 1 d . . . . . Zn1 Zn 0.09668(5) 0.65477(4) 0.65987(3) 0.01581(8) Uani 1 1 d . . . . . C1 C 0.4241(5) 0.7591(4) 0.5827(3) 0.0184(6) Uani 1 1 d . . . . . C2 C 0.5000(5) 0.6365(4) 0.6504(3) 0.0197(6) Uani 1 1 d . . . . . H2A H 0.5059 0.5384 0.5922 0.024 Uiso 1 1 calc R U . . . H2B H 0.6290 0.6891 0.7046 0.024 Uiso 1 1 calc R U . . . C3 C 0.3420(5) 0.3952(4) 0.6999(3) 0.0175(6) Uani 1 1 d . . . . . H3A H 0.2998 0.3638 0.7643 0.021 Uiso 1 1 calc R U . . . H3B H 0.4579 0.3559 0.7017 0.021 Uiso 1 1 calc R U . . . C4 C 0.1896(4) 0.3102(4) 0.5778(3) 0.0155(6) Uani 1 1 d . . . . . C5 C 0.4786(4) 0.6659(4) 0.8538(3) 0.0183(6) Uani 1 1 d . . . . . H5A H 0.5359 0.7831 0.8631 0.022 Uiso 1 1 calc R U . . . H5B H 0.5795 0.6118 0.8879 0.022 Uiso 1 1 calc R U . . . C6 C 0.3365(5) 0.6584(4) 0.9230(3) 0.0193(6) Uani 1 1 d . . . . . H6A H 0.2891 0.5419 0.9214 0.023 Uiso 1 1 calc R U . . . H6B H 0.3992 0.7216 1.0076 0.023 Uiso 1 1 calc R U . . . C7 C 0.2177(5) 0.9157(4) 0.9056(3) 0.0219(7) Uani 1 1 d . . . . . H7A H 0.3501 0.9604 0.9152 0.026 Uiso 1 1 calc R U . . . H7B H 0.1996 0.9514 0.9841 0.026 Uiso 1 1 calc R U . . . C8 C 0.0886(5) 0.9858(4) 0.8124(3) 0.0218(7) Uani 1 1 d . . . . . C9 C -0.0975(4) 0.4824(4) 0.7959(3) 0.0204(7) Uani 1 1 d . . . . . C10 C 0.0000(5) 0.6539(4) 0.8865(3) 0.0215(7) Uani 1 1 d . . . . . H10A H -0.0875 0.7289 0.8783 0.026 Uiso 1 1 calc R U . . . H10B H 0.0315 0.6403 0.9690 0.026 Uiso 1 1 calc R U . . . O1 O 0.5134(4) 0.8145(3) 0.5190(2) 0.0263(5) Uani 1 1 d . . . . . O2 O 0.2725(3) 0.8030(3) 0.5935(2) 0.0213(5) Uani 1 1 d . . . . . O3 O 0.1281(3) 0.3983(3) 0.5085(2) 0.0210(5) Uani 1 1 d . . . . . O4 O 0.1328(3) 0.1506(3) 0.5580(2) 0.0194(5) Uani 1 1 d . . . . . O5 O -0.0602(3) 0.4511(3) 0.6967(2) 0.0231(5) Uani 1 1 d . . . . . O6 O -0.2128(4) 0.3880(3) 0.8246(3) 0.0330(6) Uani 1 1 d . . . . . O7 O -0.0121(4) 0.8795(3) 0.7108(2) 0.0252(5) Uani 1 1 d . . . . . O8 O 0.0892(5) 1.1379(3) 0.8366(3) 0.0394(7) Uani 1 1 d . . . . . O9 O -0.4051(6) 0.0657(4) 0.7786(3) 0.0578(10) Uani 1 1 d . . . . . H9A H -0.3372 0.1816 0.7916 0.069 Uiso 1 1 d R U . . . H9B H -0.5364 0.0739 0.7302 0.069 Uiso 1 1 d R U . . . N1 N 0.3837(4) 0.5804(3) 0.7226(2) 0.0145(5) Uani 1 1 d . . . . . N2 N 0.1748(4) 0.7305(3) 0.8665(2) 0.0159(5) Uani 1 1 d . . . . . 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 Pb1 0.01834(7) 0.02046(7) 0.01884(7) 0.00834(5) 0.00700(5) 0.00540(4) Zn1 0.01583(17) 0.01664(17) 0.01500(18) 0.00584(14) 0.00494(14) 0.00172(13) C1 0.0178(15) 0.0167(15) 0.0167(16) 0.0024(12) 0.0035(12) -0.0006(12) C2 0.0205(16) 0.0209(16) 0.0219(17) 0.0080(13) 0.0108(13) 0.0062(12) C3 0.0189(15) 0.0133(14) 0.0191(16) 0.0058(12) 0.0037(13) 0.0026(11) C4 0.0154(14) 0.0150(14) 0.0176(15) 0.0030(12) 0.0088(12) 0.0030(11) C5 0.0137(14) 0.0195(15) 0.0162(15) 0.0012(12) 0.0005(12) 0.0007(11) C6 0.0199(16) 0.0239(16) 0.0155(15) 0.0085(13) 0.0036(13) 0.0084(13) C7 0.0230(16) 0.0192(16) 0.0188(17) 0.0013(13) 0.0023(13) 0.0049(13) C8 0.0249(17) 0.0208(16) 0.0233(17) 0.0077(13) 0.0107(14) 0.0077(13) C9 0.0137(15) 0.0241(16) 0.0244(17) 0.0130(14) 0.0035(13) 0.0038(12) C10 0.0209(16) 0.0272(17) 0.0192(16) 0.0081(13) 0.0102(14) 0.0036(13) O1 0.0243(12) 0.0294(13) 0.0339(14) 0.0176(11) 0.0171(11) 0.0048(10) O2 0.0215(12) 0.0225(12) 0.0277(13) 0.0143(10) 0.0130(10) 0.0083(9) O3 0.0207(12) 0.0193(11) 0.0189(12) 0.0050(9) 0.0007(10) 0.0037(9) O4 0.0209(12) 0.0147(11) 0.0228(12) 0.0026(9) 0.0112(10) -0.0004(9) O5 0.0234(12) 0.0230(12) 0.0198(12) 0.0058(10) 0.0055(10) -0.0012(9) O6 0.0234(13) 0.0371(15) 0.0409(16) 0.0214(13) 0.0110(12) -0.0022(11) O7 0.0338(14) 0.0235(12) 0.0158(12) 0.0044(10) 0.0025(10) 0.0107(10) O8 0.0553(19) 0.0213(13) 0.0387(17) 0.0062(12) 0.0084(15) 0.0159(13) O9 0.073(2) 0.0320(17) 0.051(2) 0.0015(15) 0.0068(19) -0.0006(16) N1 0.0186(13) 0.0128(12) 0.0117(12) 0.0033(10) 0.0053(10) 0.0017(10) N2 0.0144(12) 0.0165(12) 0.0164(13) 0.0055(10) 0.0037(10) 0.0028(10) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 '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' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 O4 Pb1 O7 73.41(8) 2_566 . O4 Pb1 O4 66.35(8) 2_566 1_565 O7 Pb1 O4 84.35(8) . 1_565 O4 Pb1 O2 78.54(7) 2_566 2_576 O7 Pb1 O2 150.16(8) . 2_576 O4 Pb1 O2 75.17(7) 1_565 2_576 O4 Pb1 O1 71.43(7) 2_566 1_455 O7 Pb1 O1 85.32(8) . 1_455 O4 Pb1 O1 137.76(7) 1_565 1_455 O2 Pb1 O1 95.34(7) 2_576 1_455 O2 Zn1 O5 164.05(10) . . O2 Zn1 O3 89.95(9) . 2_566 O5 Zn1 O3 86.89(9) . 2_566 O2 Zn1 O7 86.83(9) . . O5 Zn1 O7 108.42(10) . . O3 Zn1 O7 84.88(9) 2_566 . O2 Zn1 N2 113.73(10) . . O5 Zn1 N2 76.59(9) . . O3 Zn1 N2 145.04(9) 2_566 . O7 Zn1 N2 71.88(9) . . O2 Zn1 N1 76.23(9) . . O5 Zn1 N1 95.14(9) . . O3 Zn1 N1 135.24(9) 2_566 . O7 Zn1 N1 135.15(9) . . N2 Zn1 N1 77.56(9) . . O1 C1 O2 123.1(3) . . O1 C1 C2 118.2(3) . . O2 C1 C2 118.7(3) . . N1 C2 C1 113.4(3) . . N1 C2 H2A 108.9 . . C1 C2 H2A 108.9 . . N1 C2 H2B 108.9 . . C1 C2 H2B 108.9 . . H2A C2 H2B 107.7 . . N1 C3 C4 111.7(2) . . N1 C3 H3A 109.3 . . C4 C3 H3A 109.3 . . N1 C3 H3B 109.3 . . C4 C3 H3B 109.3 . . H3A C3 H3B 107.9 . . O3 C4 O4 126.2(3) . . O3 C4 C3 119.0(3) . . O4 C4 C3 114.8(3) . . N1 C5 C6 110.8(3) . . N1 C5 H5A 109.5 . . C6 C5 H5A 109.5 . . N1 C5 H5B 109.5 . . C6 C5 H5B 109.5 . . H5A C5 H5B 108.1 . . N2 C6 C5 110.0(3) . . N2 C6 H6A 109.7 . . C5 C6 H6A 109.7 . . N2 C6 H6B 109.7 . . C5 C6 H6B 109.7 . . H6A C6 H6B 108.2 . . N2 C7 C8 110.7(3) . . N2 C7 H7A 109.5 . . C8 C7 H7A 109.5 . . N2 C7 H7B 109.5 . . C8 C7 H7B 109.5 . . H7A C7 H7B 108.1 . . O8 C8 O7 124.3(3) . . O8 C8 C7 119.6(3) . . O7 C8 C7 116.0(3) . . O6 C9 O5 125.8(3) . . O6 C9 C10 116.2(3) . . O5 C9 C10 117.9(3) . . N2 C10 C9 111.7(3) . . N2 C10 H10A 109.3 . . C9 C10 H10A 109.3 . . N2 C10 H10B 109.3 . . C9 C10 H10B 109.3 . . H10A C10 H10B 107.9 . . C1 O1 Pb1 125.6(2) . 1_655 C1 O2 Zn1 118.9(2) . . C1 O2 Pb1 99.01(19) . 2_576 Zn1 O2 Pb1 128.99(10) . 2_576 C4 O3 Zn1 133.3(2) . 2_566 C4 O4 Pb1 126.42(19) . 2_566 C4 O4 Pb1 112.17(19) . 1_545 Pb1 O4 Pb1 113.65(8) 2_566 1_545 C9 O5 Zn1 116.4(2) . . C8 O7 Zn1 116.1(2) . . C8 O7 Pb1 99.83(19) . . Zn1 O7 Pb1 136.40(11) . . H9A O9 H9B 98.6 . . C2 N1 C3 111.0(2) . . C2 N1 C5 110.4(2) . . C3 N1 C5 112.0(2) . . C2 N1 Zn1 108.13(18) . . C3 N1 Zn1 106.97(18) . . C5 N1 Zn1 108.24(18) . . C7 N2 C10 112.0(3) . . C7 N2 C6 113.0(3) . . C10 N2 C6 110.8(2) . . C7 N2 Zn1 107.40(19) . . C10 N2 Zn1 103.00(19) . . C6 N2 Zn1 110.10(19) . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Pb1 O4 2.499(2) 2_566 Pb1 O7 2.507(2) . Pb1 O4 2.541(2) 1_565 Pb1 O2 2.676(2) 2_576 Pb1 O1 2.689(3) 1_455 Zn1 O2 2.083(2) . Zn1 O5 2.096(2) . Zn1 O3 2.123(2) 2_566 Zn1 O7 2.190(2) . Zn1 N2 2.272(3) . Zn1 N1 2.291(3) . C1 O1 1.248(4) . C1 O2 1.278(4) . C1 C2 1.498(4) . C2 N1 1.470(4) . C2 H2A 0.9700 . C2 H2B 0.9700 . C3 N1 1.471(4) . C3 C4 1.512(4) . C3 H3A 0.9700 . C3 H3B 0.9700 . C4 O3 1.244(4) . C4 O4 1.276(4) . C5 N1 1.480(4) . C5 C6 1.518(4) . C5 H5A 0.9700 . C5 H5B 0.9700 . C6 N2 1.483(4) . C6 H6A 0.9700 . C6 H6B 0.9700 . C7 N2 1.466(4) . C7 C8 1.522(5) . C7 H7A 0.9700 . C7 H7B 0.9700 . C8 O8 1.234(4) . C8 O7 1.281(4) . C9 O6 1.241(4) . C9 O5 1.267(4) . C9 C10 1.524(5) . C10 N2 1.468(4) . C10 H10A 0.9700 . C10 H10B 0.9700 . O1 Pb1 2.689(2) 1_655 O2 Pb1 2.676(2) 2_576 O3 Zn1 2.123(2) 2_566 O4 Pb1 2.499(2) 2_566 O4 Pb1 2.541(2) 1_545 O9 H9A 0.9748 . O9 H9B 1.0088 . loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A O9 H9A O6 0.97 1.73 2.700(4) 176.3 . loop_ _publcif_info_datablock.id _publcif_info_datablock.publ_exptl _publcif_info_datablock.publ_geom _publcif_info_datablock.structure {d4037911-febf-4a6c-bd92-ad823d93412d} y y y loop_ _publcif_info_exptl_table_extra_item sin_theta_over_lambda_max loop_ _publcif_info_tables.block_id _publcif_info_tables.reference_item {d4037911-febf-4a6c-bd92-ad823d93412d} '_publcif_info_datablock.publ_exptl' {d4037911-febf-4a6c-bd92-ad823d93412d} '_geom_hbond_atom_site_label_D'