#------------------------------------------------------------------------------ #$Date: 2019-08-20 07:07:28 +0300 (Tue, 20 Aug 2019) $ #$Revision: 217609 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/02/17/2021750.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_2021750 loop_ _publ_author_name 'An, Yanyan' 'Lu, Liping' 'Zhu, Miaoli' _publ_section_title ; Three new Zn^II^ coordination polymers constructed from a semi-rigid tricarboxylic acid: structural changes caused by flexibility and luminescence sensing for hexavalent chromate anions ; _journal_coeditor_code SK3729 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first ; ; _journal_paper_doi 10.1107/S2053229619011069 _journal_volume 75 _journal_year 2019 _chemical_formula_iupac '[Zn5 (C16 H9 O7)2 (C H O2)2 (O H)2 (C10 H8 N2)4 (H2 O)2]' _chemical_formula_moiety 'C74 H58 N8 O22 Zn5' _chemical_formula_sum 'C74 H58 N8 O22 Zn5' _chemical_formula_weight 1738.13 _chemical_name_systematic Poly[diaquatetrakis(4,4'-bipyridine)bis[\m~6~-5-(4-carboxylatobenzyloxy)isophthalato]di-\m~3~-formato-di-\m~3~-hydroxido-pentazinc(II)] _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _atom_sites_solution_hydrogens mixed _audit_creation_method SHELXL-2014/7 _cell_angle_alpha 99.5851(12) _cell_angle_beta 99.7806(12) _cell_angle_gamma 100.1465(11) _cell_formula_units_Z 1 _cell_length_a 10.7681(4) _cell_length_b 11.4698(5) _cell_length_c 14.7034(6) _cell_measurement_reflns_used 9858 _cell_measurement_temperature 298(2) _cell_measurement_theta_max 28.25 _cell_measurement_theta_min 2.93 _cell_volume 1725.11(12) _computing_cell_refinement ; SAINT (Bruker, 2012) ; _computing_data_collection ; APEX2 (Bruker, 2012) ; _computing_data_reduction ; SAINT (Bruker, 2012) ; _computing_structure_refinement ; SHELXL2014 (Sheldrick, 2015b) ; _computing_structure_solution ; SHELXL2014 (Sheldrick, 2015a) ; _diffrn_ambient_temperature 298(2) _diffrn_measured_fraction_theta_full 0.994 _diffrn_measured_fraction_theta_max 0.991 _diffrn_measurement_device_type 'Bruker APEXII CCD' _diffrn_measurement_method '\w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0206 _diffrn_reflns_av_unetI/netI 0.0259 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_number 24269 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 28.272 _diffrn_reflns_theta_min 2.933 _exptl_absorpt_coefficient_mu 1.800 _exptl_absorpt_correction_T_max 0.7457 _exptl_absorpt_correction_T_min 0.5784 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; (SADABS; Bruker, 2001) ; _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.673 _exptl_crystal_description rod _exptl_crystal_F_000 884 _exptl_crystal_size_max 0.400 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.100 _refine_diff_density_max 0.465 _refine_diff_density_min -0.486 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.054 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 493 _refine_ls_number_reflns 8473 _refine_ls_number_restraints 1 _refine_ls_restrained_S_all 1.113 _refine_ls_R_factor_all 0.0377 _refine_ls_R_factor_gt 0.0293 _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^)+(0.0245P)^2^+1.5092P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0651 _refine_ls_wR_factor_ref 0.0688 _reflns_number_gt 7343 _reflns_number_total 8473 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file sk3729sup1.cif _cod_data_source_block III _cod_database_code 2021750 _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 0.533 _shelx_estimated_absorpt_t_max 0.840 _shelx_hkl_file ; -3 0 0 2478.91 51.5694 4 3 0 0 2497.10 51.5629 4 3 0 0 2587.34 51.6924 1 3 0 0 2563.91 51.7198 2 -4 0 0 975.436 21.1334 4 4 0 0 1005.37 21.1716 4 4 0 0 1015.36 21.3467 1 4 0 0 997.069 21.4642 2 -5 0 0 1141.10 28.3651 4 5 0 0 1299.17 26.9564 2 5 0 0 1276.81 26.6984 4 5 0 0 1313.75 26.9714 1 6 0 0 385.012 10.0025 2 6 0 0 392.812 9.74380 4 6 0 0 410.865 10.2263 1 7 0 0 416.297 10.8710 2 7 0 0 415.227 10.4695 4 7 0 0 414.382 12.0046 1 8 0 0 47.0421 4.25169 2 8 0 0 52.9251 3.82955 4 8 0 0 52.8702 5.12265 1 9 0 0 6.97322 2.35072 4 9 0 0 6.89452 3.35062 1 9 0 0 4.44351 2.54833 2 10 0 0 136.176 6.16446 4 10 0 0 131.714 6.60948 3 10 0 0 127.869 6.69773 2 10 0 0 142.396 7.09602 1 11 0 0 38.2095 5.57896 1 11 0 0 39.6582 4.87357 4 11 0 0 49.7161 5.54572 3 12 0 0 267.780 9.90108 3 12 0 0 269.469 9.36219 4 12 0 0 256.426 10.2443 2 13 0 0 12.5640 3.64392 4 13 0 0 6.51512 4.00419 2 13 -1 0 5.62239 3.84051 2 13 -1 0 9.59287 3.47357 3 12 -1 0 281.431 10.5991 3 12 -1 0 278.897 10.6889 1 12 -1 0 286.030 10.2068 2 12 -1 0 287.886 9.39884 4 11 -1 0 120.231 6.90382 3 11 -1 0 112.297 6.67257 2 11 -1 0 131.290 5.96555 4 11 -1 0 118.556 7.11138 1 10 -1 0 494.712 14.8559 3 10 -1 0 493.357 12.7337 4 10 -1 0 489.425 13.7946 1 10 -1 0 496.398 13.3856 2 9 -1 0 393.140 11.1234 4 9 -1 0 409.087 11.5399 3 9 -1 0 394.582 11.0324 2 9 -1 0 400.724 11.5871 1 8 -1 0 596.003 15.0393 1 8 -1 0 594.072 14.1353 4 8 -1 0 595.538 14.5930 2 8 -1 0 603.078 15.1386 3 7 -1 0 14.8868 1.97121 4 7 -1 0 21.1061 3.31831 1 7 -1 0 15.8607 2.19675 2 6 -1 0 161.752 5.64105 1 6 -1 0 155.408 5.08750 2 6 -1 0 159.612 4.92355 4 5 -1 0 989.559 21.2908 2 5 -1 0 990.816 21.0843 4 4 -1 0 67.3799 2.56994 2 4 -1 0 66.9740 2.39304 4 3 -1 0 15.7128 1.24521 2 2 -1 0 237.244 5.02903 2 -2 1 0 220.212 5.16916 2 -1 -1 0 589.739 14.7148 3 1 1 0 670.627 14.4076 1 1 1 0 757.886 15.0756 2 1 1 0 713.927 15.1190 4 -2 -1 0 16.0504 1.28215 4 2 1 0 20.6228 1.62198 1 2 1 0 15.8535 1.37513 2 2 1 0 18.4255 1.36846 4 -3 -1 0 3077.64 62.0393 4 3 1 0 3158.23 62.1058 4 3 1 0 2969.46 61.8248 1 3 1 0 2955.70 61.9090 3 -4 -1 0 111.741 4.22201 4 4 1 0 119.140 4.07042 2 4 1 0 111.961 3.94172 4 4 1 0 115.926 3.98148 1 -5 -1 0 932.571 19.9795 4 5 1 0 847.304 20.0248 1 5 1 0 921.604 20.2141 2 5 1 0 942.198 20.0774 4 -6 -1 0 112.122 4.11983 4 6 1 0 104.495 4.31529 4 6 1 0 106.527 4.58769 2 6 1 0 107.920 4.81509 1 -7 -1 0 7.88753 1.73131 4 7 1 0 4.44775 1.96220 4 7 1 0 6.49111 1.85074 3 7 1 0 4.55164 2.05514 2 7 1 0 10.3585 2.85463 1 8 1 0 -2.8640 1.94329 4 8 1 0 -0.5044 3.70368 1 8 1 0 -1.4671 2.06544 2 8 1 0 2.45986 1.99255 3 9 1 0 106.689 5.52783 3 9 1 0 93.5582 5.65087 2 9 1 0 77.9162 5.76591 1 9 1 0 94.2749 5.35297 4 10 1 0 118.408 6.17197 3 10 1 0 111.549 6.01566 4 10 1 0 112.559 5.97465 3 10 1 0 115.475 6.74186 2 11 1 0 8.03342 3.14899 4 11 1 0 0.74475 3.38517 2 11 1 0 6.34905 2.45568 3 12 1 0 120.861 6.85154 3 12 1 0 116.057 7.38557 4 12 1 0 109.179 7.76673 2 13 1 0 2.74921 3.97629 4 13 1 0 8.13160 4.39059 2 14 -2 0 1.23968 3.98447 2 13 -2 0 24.5180 4.17055 2 13 -2 0 25.3679 4.24883 3 12 -2 0 301.400 10.2236 2 12 -2 0 291.730 11.0868 3 12 -2 0 307.637 9.35740 4 12 -2 0 282.954 11.0322 1 11 -2 0 143.751 6.73486 2 11 -2 0 151.336 7.74595 3 11 -2 0 151.497 6.66760 4 11 -2 0 147.665 9.36743 1 10 -2 0 514.042 13.4235 2 10 -2 0 506.869 14.4356 3 10 -2 0 523.023 14.4534 1 10 -2 0 505.535 12.8126 4 9 -2 0 207.880 6.88981 2 9 -2 0 203.076 8.19705 1 9 -2 0 205.311 7.83290 3 9 -2 0 200.769 6.45452 4 8 -2 0 922.485 21.8021 3 8 -2 0 917.259 20.7291 2 8 -2 0 905.335 20.3444 4 8 -2 0 936.488 21.7791 1 7 -2 0 19.8502 3.48974 1 7 -2 0 23.5305 3.31813 3 7 -2 0 28.4184 2.50012 4 7 -2 0 25.6896 2.80808 2 6 -2 0 339.321 9.35018 3 6 -2 0 335.916 8.39622 2 5 -2 0 1050.02 21.9868 2 5 -2 0 1028.58 21.8629 4 5 -2 0 1031.65 22.9703 3 4 -2 0 34.0772 2.58547 3 4 -2 0 34.6463 1.69887 2 3 -2 0 51.0468 2.57283 3 3 -2 0 49.6989 1.62067 2 -3 2 0 50.1012 1.61957 2 2 -2 0 80.0278 2.25683 4 -2 2 0 83.4768 2.82350 3 1 -2 0 440.430 9.71753 3 1 -2 0 445.308 9.39592 4 -1 2 0 422.777 9.66113 3 -1 2 0 442.784 9.37806 4 -1 -2 0 33.4505 1.60477 4 -1 -2 0 25.4273 1.62950 1 1 2 0 37.1374 1.59369 3 1 2 0 29.7999 1.63415 4 1 2 0 27.4397 1.52571 1 -2 -2 0 1377.70 28.9381 3 -2 -2 0 1416.21 29.1789 4 2 2 0 1381.34 28.7818 3 2 2 0 1345.74 28.6426 1 2 2 0 1445.62 29.1723 2 2 2 0 1404.36 29.2036 4 -3 -2 0 1951.25 39.2913 1 3 2 0 1786.66 38.5952 1 3 2 0 1926.15 39.4230 2 3 2 0 1884.58 39.3873 4 3 2 0 1909.62 39.2626 3 -4 -2 0 1813.50 37.4965 4 -4 -2 0 1725.79 36.5929 1 4 2 0 1769.70 37.5479 3 4 2 0 1825.96 37.6061 4 4 2 0 1731.34 36.6420 1 4 2 0 1842.55 37.6615 2 -5 -2 0 525.528 12.3240 4 5 2 0 512.055 12.6347 3 5 2 0 512.710 11.4812 1 5 2 0 512.518 12.5144 2 5 2 0 503.087 12.3873 4 -6 -2 0 114.264 4.49681 4 6 2 0 109.132 4.97097 2 6 2 0 109.399 4.69589 4 6 2 0 110.175 4.02897 1 -7 -2 0 219.624 6.86263 4 7 2 0 210.647 7.13266 4 7 2 0 225.359 7.56071 2 7 2 0 217.460 8.00879 3 7 2 0 217.757 6.23258 1 -8 -2 0 7.80729 2.16607 4 8 2 0 8.30659 2.48334 4 8 2 0 6.09711 2.62879 2 8 2 0 10.4178 2.77852 3 -9 -2 0 17.6211 2.77007 4 9 2 0 14.5247 3.08180 4 9 2 0 16.6793 3.16671 2 9 2 0 18.4382 3.06423 3 10 2 0 64.1155 5.31645 4 10 2 0 61.9385 6.42647 3 10 2 0 57.1117 5.85784 2 11 2 0 108.721 5.97995 3 11 2 0 109.500 7.66502 2 11 2 0 104.004 7.54158 4 12 2 0 6.39864 3.98090 4 12 2 0 1.28801 3.96148 2 13 2 0 21.5252 5.75086 2 13 2 0 33.8571 5.16343 4 14 -3 0 8.45691 4.38063 3 13 -3 0 -1.4332 3.56728 3 12 -3 0 155.427 8.75895 1 12 -3 0 157.748 6.34357 4 12 -3 0 154.892 7.05602 2 12 -3 0 157.861 13.1788 3 11 -3 0 92.3042 6.83699 3 11 -3 0 98.5331 5.45798 2 11 -3 0 102.914 4.94405 4 11 -3 0 89.7739 6.91557 1 10 -3 0 1025.77 23.3569 2 10 -3 0 1017.11 22.8743 4 10 -3 0 1029.43 24.9145 1 10 -3 0 1042.71 25.1540 3 9 -3 0 198.415 6.45073 2 9 -3 0 191.632 6.09692 4 9 -3 0 189.795 7.81069 1 9 -3 0 201.884 7.95019 3 8 -3 0 1928.12 41.0180 2 8 -3 0 1931.55 40.8296 4 8 -3 0 1989.60 42.8094 3 7 -3 0 141.823 4.61132 4 7 -3 0 136.689 4.54986 2 7 -3 0 144.664 5.99706 3 6 -3 0 511.885 13.0803 3 5 -3 0 670.824 15.9291 3 4 -3 0 35.6964 1.70948 4 4 -3 0 33.3799 2.94992 3 4 -3 0 36.1906 1.41851 2 3 -3 0 183.845 4.59973 4 2 -3 0 218.472 5.22190 4 2 -3 0 206.085 5.98949 3 -2 3 0 220.256 5.20058 4 1 -3 0 441.595 9.79724 4 1 -3 0 445.336 10.1568 3 -1 3 0 441.490 9.77246 4 -1 3 0 429.968 10.0756 3 0 -3 0 2496.04 52.9711 1 0 -3 0 2600.05 52.7955 3 0 3 0 2604.75 52.8058 3 0 3 0 2618.86 52.8332 4 -1 -3 0 106.456 3.32621 3 -1 -3 0 93.7114 3.25191 1 -1 -3 0 101.416 3.33978 4 1 3 0 97.4916 4.88606 4 1 3 0 104.575 3.22883 2 1 3 0 99.7824 3.08537 3 -2 -3 0 377.735 8.71115 3 -2 -3 0 358.020 8.80792 4 -2 -3 0 358.151 8.41819 1 2 3 0 363.777 8.34583 3 2 3 0 370.543 8.97808 4 2 3 0 362.734 8.43854 1 2 3 0 361.467 8.75377 2 -3 -3 0 15.0684 1.94392 1 -3 -3 0 15.6314 1.88208 4 -3 -3 0 10.7243 1.43442 3 3 3 0 13.7786 2.11013 4 3 3 0 11.3880 1.56293 2 3 3 0 17.5686 1.92901 3 3 3 0 11.7426 1.52691 1 -4 -3 0 96.3201 3.80158 4 -4 -3 0 96.4212 3.46284 1 4 3 0 91.9800 3.98337 4 4 3 0 89.2823 3.07560 1 4 3 0 88.4406 3.95689 2 4 3 0 100.094 3.87099 3 -5 -3 0 -0.1224 1.30822 4 5 3 0 2.25180 1.72519 2 5 3 0 0.48283 1.66321 4 5 3 0 -0.6053 1.09950 1 5 3 0 2.08469 1.67461 3 -6 -3 0 64.4737 3.71062 4 6 3 0 59.8202 4.30132 2 6 3 0 64.7693 4.12223 4 -7 -3 0 58.8474 4.00981 4 7 3 0 61.9257 4.38409 4 7 3 0 58.9862 5.65624 3 7 3 0 60.2412 4.72813 2 -8 -3 0 9.29505 2.34312 4 8 3 0 2.89043 2.64750 3 8 3 0 5.62775 2.69883 2 8 3 0 6.71638 2.60933 4 9 3 0 154.028 7.62579 3 9 3 0 181.413 7.44338 4 10 3 0 1.46820 3.20515 4 10 3 0 -1.9478 3.34352 2 11 3 0 121.977 7.68127 4 11 3 0 121.548 8.17930 2 11 3 0 118.835 6.49168 3 12 3 0 18.3940 4.59748 2 12 3 0 16.8318 4.59095 4 14 -4 0 -6.3028 4.23648 3 13 -4 0 2.80311 3.92965 3 13 -4 0 -0.2749 2.92238 2 13 -4 0 -1.6029 4.73035 1 12 -4 0 99.7744 8.01770 3 12 -4 0 72.7170 7.27197 1 12 -4 0 93.2336 4.94936 4 12 -4 0 91.9789 5.49977 2 11 -4 0 58.2357 6.40852 3 11 -4 0 50.9827 4.23973 2 11 -4 0 52.8385 3.85686 4 11 -4 0 41.4810 6.02789 1 10 -4 0 806.852 20.9376 1 10 -4 0 828.498 21.1578 3 10 -4 0 808.940 18.4263 4 10 -4 0 804.346 18.6948 2 9 -4 0 67.5247 5.55497 3 9 -4 0 68.3747 3.72389 2 9 -4 0 64.5271 3.67867 4 8 -4 0 3204.97 65.9625 2 8 -4 0 3191.30 65.9704 4 8 -4 0 3230.72 68.2999 3 7 -4 0 592.347 15.4006 3 6 -4 0 1693.25 36.3636 3 6 -4 0 1556.88 35.1630 4 6 -4 0 1707.30 34.1128 2 5 -4 0 60.1654 1.94690 2 5 -4 0 59.8387 3.80161 3 5 -4 0 62.5440 2.51015 4 4 -4 0 99.6408 4.38852 3 4 -4 0 100.789 3.22289 4 3 -4 0 21.5643 2.44797 3 3 -4 0 20.6098 1.56556 4 -3 4 0 18.5344 2.02005 3 -3 4 0 20.6646 1.74748 4 2 -4 0 94.9778 3.08204 4 2 -4 0 91.1992 3.76246 3 -2 4 0 93.4436 3.23090 4 -2 4 0 87.6495 2.42616 2 -2 4 0 89.9681 3.50175 3 1 -4 0 1.18959 0.95819 4 -1 4 0 1.82730 1.00424 3 -1 4 0 1.05064 1.55751 4 0 -4 0 223.003 6.03122 3 0 -4 0 216.646 6.17359 1 0 -4 0 217.844 6.02602 4 0 4 0 216.958 5.97795 4 0 4 0 218.952 5.91092 3 -1 -4 0 88.5045 3.39319 3 -1 -4 0 85.2479 3.31871 4 -1 -4 0 85.4581 3.36749 1 1 4 0 86.1710 3.10957 3 1 4 0 80.8986 3.41018 4 1 4 0 85.9851 3.23588 2 -2 -4 0 781.995 17.3265 1 -2 -4 0 826.467 17.4673 3 -2 -4 0 807.137 17.8148 4 2 4 0 766.304 17.8443 4 2 4 0 765.577 17.5199 2 2 4 0 803.654 17.2430 3 -3 -4 0 993.890 21.6888 3 -3 -4 0 994.045 21.9903 4 -3 -4 0 972.948 21.2327 1 3 4 0 996.169 21.8847 2 3 4 0 983.379 21.4030 3 3 4 0 993.616 22.1107 4 -4 -4 0 1366.87 29.1883 1 -4 -4 0 1387.45 29.3434 3 -4 -4 0 1420.91 30.2030 4 4 4 0 1382.08 29.0689 1 4 4 0 1392.20 29.2812 3 4 4 0 1362.06 30.2520 4 4 4 0 1370.90 30.1019 2 -5 -4 0 62.6291 3.15225 1 -5 -4 0 62.6537 3.98075 4 5 4 0 57.1814 4.02839 4 5 4 0 58.9892 3.53233 3 5 4 0 60.7632 4.10459 2 -6 -4 0 525.682 13.5023 4 6 4 0 528.159 14.5150 3 6 4 0 523.537 13.7717 2 6 4 0 521.014 13.7057 4 -7 -4 0 34.8285 3.97134 4 7 4 0 32.9714 4.29659 4 7 4 0 29.4774 4.13370 3 7 4 0 29.8344 4.53127 2 8 4 0 5.32927 2.95430 2 8 4 0 7.57221 2.95818 4 9 4 0 279.894 9.86157 4 9 4 0 251.874 8.88391 3 9 4 0 273.653 10.2018 2 10 4 0 32.1489 4.86437 2 10 4 0 35.6419 4.81391 4 11 4 0 365.129 13.2451 2 11 4 0 359.182 12.5751 4 12 4 0 34.6243 5.28039 4 12 4 0 22.2143 5.07434 2 14 -5 0 14.2626 4.88813 3 13 -5 0 25.5679 5.69603 1 13 -5 0 22.9651 4.59498 3 12 -5 0 49.0980 7.01586 1 12 -5 0 46.4065 4.64944 2 11 -5 0 1.29244 3.15995 3 11 -5 0 4.57331 2.19548 4 11 -5 0 6.61550 3.77848 1 10 -5 0 1096.75 23.7261 4 10 -5 0 1062.29 23.6471 2 10 -5 0 1043.23 23.7489 4 10 -5 0 1106.18 26.9916 3 9 -5 0 180.515 5.42807 2 9 -5 0 175.057 8.22713 3 9 -5 0 173.256 5.54122 4 9 -5 0 179.096 5.70663 4 8 -5 0 4765.65 97.6137 4 8 -5 0 4789.55 100.112 3 7 -5 0 1156.00 24.7219 4 7 -5 0 1152.49 23.9448 2 7 -5 0 1130.42 26.8725 3 6 -5 0 3090.99 65.0229 3 6 -5 0 3037.20 62.9794 4 5 -5 0 171.262 5.06192 4 5 -5 0 167.079 6.41800 3 4 -5 0 156.357 5.87048 3 3 -5 0 41.2427 2.29448 4 3 -5 0 41.6181 3.20940 3 -3 5 0 43.4424 2.87519 3 -3 5 0 44.6999 2.53302 4 2 -5 0 2.03731 1.12954 4 2 -5 0 1.82121 1.25399 3 -2 5 0 3.68534 1.18242 3 -2 5 0 2.03169 1.27453 4 1 -5 0 423.089 10.9657 1 1 -5 0 427.112 10.3177 4 1 -5 0 441.083 10.7469 3 -1 5 0 420.376 10.3188 4 -1 5 0 424.288 10.6035 3 0 -5 0 32.6129 2.45115 4 0 -5 0 26.8762 3.27122 1 0 -5 0 30.4197 2.90458 3 0 5 0 31.9725 2.70986 4 0 5 0 28.4155 2.43134 3 0 5 0 34.7111 2.31588 2 -1 -5 0 230.274 6.54743 3 -1 -5 0 222.387 6.56804 1 -1 -5 0 227.455 6.55358 4 1 5 0 224.128 6.70567 4 1 5 0 229.866 6.23979 2 -2 -5 0 620.318 17.1146 1 -2 -5 0 688.142 15.4738 3 -2 -5 0 680.444 15.6793 4 2 5 0 672.091 15.3439 2 2 5 0 670.413 15.7696 4 -3 -5 0 309.386 7.94186 1 -3 -5 0 311.267 8.49488 4 -3 -5 0 293.087 9.38302 3 3 5 0 283.424 8.25092 2 3 5 0 295.629 8.62628 4 3 5 0 283.434 8.31798 3 -4 -5 0 1123.10 25.0075 3 -4 -5 0 1144.25 24.5452 1 -4 -5 0 1138.45 25.5368 4 4 5 0 1121.81 25.4323 2 4 5 0 1146.93 25.8094 4 -5 -5 0 7.35845 2.10120 4 -5 -5 0 6.36975 2.19336 1 5 5 0 4.48519 2.31550 2 5 5 0 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685.278 19.0321 4 6 8 -3 698.285 18.5219 2 -6 -8 3 700.882 18.4618 1 5 8 -3 2.88463 3.17729 4 5 8 -3 6.02742 3.12624 2 5 8 -3 3.26761 2.91384 1 -5 -8 3 0.96368 3.01213 1 4 8 -3 22.7772 3.87310 4 4 8 -3 21.7553 3.64972 1 -4 -8 3 17.6547 3.19531 3 -4 -8 3 24.4992 4.64217 1 3 8 -3 60.0937 5.31390 4 3 8 -3 59.2570 5.18952 1 -3 -8 3 60.5033 5.31915 1 -3 -8 3 60.0084 4.19881 3 2 8 -3 10.2626 2.74123 4 -2 -8 3 10.4514 3.01609 1 -2 -8 3 7.35376 1.85639 3 -2 -8 3 8.54656 2.47738 4 1 8 -3 153.915 6.51691 4 -1 -8 3 157.010 6.05684 4 -1 -8 3 152.206 6.90907 1 -1 -8 3 160.661 5.92846 3 0 8 -3 287.662 8.82919 4 0 -8 3 282.307 9.63249 1 0 -8 3 281.328 8.62966 3 0 -8 3 281.642 8.47609 4 -1 8 -3 6.65291 1.50760 2 -1 8 -3 9.46636 2.30194 4 1 -8 3 6.67477 2.03909 3 1 -8 3 6.38376 2.67252 1 1 -8 3 7.13676 1.99523 4 -2 8 -3 931.315 20.0793 2 -2 8 -3 927.741 21.1370 4 2 -8 3 929.533 22.0556 3 2 -8 3 943.902 20.9923 4 2 -8 3 896.694 22.6790 1 -3 8 -3 6.24401 1.19007 2 -3 8 -3 6.94035 1.99505 4 3 -8 3 13.9381 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7 -3 873.584 21.3408 4 4 7 -3 843.101 20.8474 1 -4 -7 3 895.889 19.3456 3 -4 -7 3 872.995 20.9826 1 3 7 -3 79.5613 5.05898 4 3 7 -3 78.5035 5.14587 1 -3 -7 3 81.1392 5.29841 1 2 7 -3 269.282 9.11801 1 2 7 -3 275.178 8.92088 4 -2 -7 3 284.878 8.48801 4 -2 -7 3 277.179 7.71904 3 -2 -7 3 282.351 9.06398 1 1 7 -3 360.894 10.1095 4 1 7 -3 343.739 10.6801 1 -1 -7 3 346.267 10.4244 1 -1 -7 3 357.620 9.77181 4 -1 -7 3 366.286 9.42054 3 0 7 -3 156.966 5.77539 4 0 -7 3 158.287 5.76045 3 0 -7 3 157.333 6.48289 1 0 -7 3 157.610 5.49321 4 -1 7 -3 789.232 18.5340 4 -1 7 -3 809.469 17.6155 2 1 -7 3 786.701 19.7199 1 1 -7 3 802.894 18.9551 3 1 -7 3 818.954 18.3462 4 -2 7 -3 394.988 10.0921 4 -2 7 -3 406.566 9.43590 2 2 -7 3 413.280 10.1438 4 2 -7 3 396.971 11.0915 3 2 -7 3 397.658 11.7556 1 -3 7 -3 5.88160 1.63943 4 -3 7 -3 5.89929 1.42794 2 3 -7 3 4.00354 1.80683 3 3 -7 3 5.92904 1.35576 4 3 -7 3 4.27453 2.23074 1 -4 7 -3 1065.09 23.3919 4 -4 7 -3 1113.88 22.9959 2 4 -7 3 1119.01 23.5450 4 4 -7 3 1071.13 25.6201 3 4 -7 3 1093.46 25.9901 1 -5 7 -3 228.558 5.63513 2 5 -7 3 222.242 8.54632 3 5 -7 3 221.363 8.55169 1 -6 7 -3 464.254 10.3102 2 6 -7 3 466.221 10.4635 4 6 -7 3 471.730 14.2649 1 6 -7 3 423.937 11.0850 2 6 -7 3 451.925 13.6052 3 7 -7 3 16.1699 2.26119 2 7 -7 3 15.7994 2.96176 3 -8 7 -3 286.808 7.31341 2 8 -7 3 290.358 7.66849 2 8 -7 3 283.566 10.9874 3 9 -7 3 279.110 7.58814 2 9 -7 3 285.547 11.4956 3 10 -7 3 15.2434 3.80417 3 10 -7 3 15.8118 2.25881 2 11 -7 3 210.986 10.9818 3 12 -7 3 357.178 14.4104 3 13 -7 3 275.928 12.4406 1 13 -7 3 266.753 13.7250 3 11 6 -3 34.7884 5.71449 4 11 6 -3 41.5529 5.94878 2 10 6 -3 8.63588 4.38278 2 10 6 -3 19.1696 4.77674 4 9 6 -3 35.8547 4.82733 2 9 6 -3 49.9769 4.22492 1 9 6 -3 30.4750 5.08165 4 8 6 -3 259.653 10.1321 4 8 6 -3 256.350 9.98590 2 8 6 -3 253.286 8.19652 1 -8 -6 3 242.716 8.32992 1 7 6 -3 280.683 10.3343 2 7 6 -3 296.619 9.06017 1 7 6 -3 292.369 10.4363 4 -7 -6 3 283.434 9.27744 1 6 6 -3 1889.33 42.1379 2 6 6 -3 1936.89 42.5358 4 6 6 -3 1884.85 41.4295 1 -6 -6 3 1943.59 42.0370 1 5 6 -3 542.029 14.0887 1 5 6 -3 530.761 14.6049 4 -5 -6 3 559.935 14.5176 1 4 6 -3 853.766 20.6949 1 4 6 -3 895.646 21.1746 4 -4 -6 3 881.143 20.8529 4 -4 -6 3 904.370 20.9510 1 3 6 -3 278.654 8.83965 1 3 6 -3 291.450 8.84616 4 -3 -6 3 294.359 8.96364 1 -3 -6 3 283.171 8.49467 4 -3 -6 3 303.482 7.31199 3 2 6 -3 14.4019 2.29065 4 2 6 -3 13.7160 2.62014 1 -2 -6 3 16.1428 2.70191 1 -2 -6 3 18.4286 2.48244 3 -2 -6 3 14.3404 2.06981 4 1 6 -3 48.1147 3.40829 4 1 6 -3 46.2822 3.97473 1 -1 -6 3 48.6445 3.15538 4 -1 -6 3 52.9167 3.91726 1 -1 -6 3 52.5521 3.15286 3 0 6 -3 472.677 11.8117 4 0 6 -3 468.528 12.7494 1 0 -6 3 490.471 11.7621 3 0 -6 3 496.119 11.7404 4 0 -6 3 474.315 12.5672 1 -1 6 -3 44.2019 2.88307 4 -1 6 -3 46.2228 2.36261 2 1 -6 3 45.4780 2.60824 4 1 -6 3 43.3911 3.63470 1 1 -6 3 45.8160 3.27796 3 -2 6 -3 171.781 5.33298 2 -2 6 -3 181.658 5.37938 4 2 -6 3 185.691 6.66203 1 2 -6 3 186.863 6.33448 3 -3 6 -3 97.1633 3.07955 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640.432 14.2644 4 -1 5 -3 3481.21 72.4916 1 -1 5 -3 3528.93 71.1857 4 -1 5 -3 3361.66 70.8808 2 1 -5 3 3472.22 72.3617 1 1 -5 3 3544.95 71.7916 3 -2 5 -3 667.372 14.5390 4 -2 5 -3 665.317 14.3401 2 2 -5 3 643.510 15.9726 1 2 -5 3 673.911 14.5451 4 2 -5 3 665.095 15.6985 3 -3 5 -3 504.364 11.0761 2 -3 5 -3 495.647 11.0038 4 3 -5 3 497.816 12.8620 1 3 -5 3 498.110 12.7769 3 3 -5 3 500.497 11.0482 4 3 -5 3 508.461 11.1661 2 -4 5 -3 255.910 6.16722 2 4 -5 3 246.737 8.14825 3 4 -5 3 245.232 7.91475 1 4 -5 3 259.015 6.27515 2 4 -5 3 252.808 5.90622 4 -5 5 -3 147.463 4.83421 2 5 -5 3 162.069 6.21736 1 5 -5 3 164.143 5.83633 2 -6 5 -3 9.51465 1.30252 2 6 -5 3 8.83058 1.56231 2 6 -5 3 5.83498 2.05970 3 -7 5 -3 2.04181 1.34360 2 7 -5 3 2.26629 1.54559 2 7 -5 3 0.58819 2.20591 1 7 -5 3 1.94995 2.09157 3 -8 5 -3 416.451 10.3484 2 8 -5 3 410.281 10.5801 2 8 -5 3 414.084 12.9630 3 8 -5 3 412.823 12.1248 1 9 -5 3 112.448 5.98799 1 9 -5 3 90.3842 4.70241 2 9 -5 3 89.2838 6.78569 3 10 -5 3 -1.0230 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2 -7 4 -3 25.3622 2.41087 2 7 -4 3 21.2614 2.74890 2 7 -4 3 21.9705 3.35225 1 -8 4 -3 331.715 8.91593 2 8 -4 3 342.874 9.27069 2 8 -4 3 339.577 10.1114 1 9 -4 3 47.2066 4.15975 1 9 -4 3 48.4682 3.99564 2 10 -4 3 9.69702 3.17941 3 10 -4 3 15.8359 2.82682 2 11 -4 3 192.717 9.80857 3 11 -4 3 212.376 8.72163 1 11 -4 3 204.186 9.70897 2 12 -4 3 5.02064 3.40435 2 12 -4 3 9.97405 3.79395 3 12 -4 3 7.70753 3.73070 1 13 -4 3 180.642 8.48137 2 13 -4 3 181.115 10.8329 3 13 3 -3 7.65633 4.80510 2 13 3 -3 1.82476 4.61395 4 12 3 -3 105.515 7.95261 4 12 3 -3 117.036 8.17759 2 11 3 -3 189.846 9.04192 4 11 3 -3 192.023 9.32949 2 11 3 -3 199.778 8.34583 1 10 3 -3 17.0331 3.87054 4 10 3 -3 19.2473 3.82365 2 10 3 -3 22.0627 3.66445 1 9 3 -3 41.1327 4.89591 1 9 3 -3 36.2654 4.83166 4 9 3 -3 38.1417 5.08862 2 8 3 -3 143.050 6.70608 2 8 3 -3 135.800 6.52075 4 8 3 -3 142.606 6.84088 1 -8 -3 3 134.921 5.40027 1 7 3 -3 213.048 7.63345 2 7 3 -3 219.007 8.09294 1 7 3 -3 221.605 7.83323 4 -7 -3 3 230.777 7.55724 4 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115.717 3.47393 2 3 -3 3 109.231 4.36994 1 4 -3 3 267.627 7.52828 1 4 -3 3 273.575 6.91641 2 -5 3 -3 243.162 6.29039 2 5 -3 3 237.347 6.43548 2 5 -3 3 230.835 7.69403 1 -6 3 -3 9.56893 1.44374 2 6 -3 3 6.56638 1.63535 2 6 -3 3 8.12324 1.80590 1 -7 3 -3 170.758 5.49097 2 7 -3 3 171.532 5.77996 2 7 -3 3 168.279 5.98326 1 -8 3 -3 241.514 7.29562 2 8 -3 3 249.230 7.69077 2 8 -3 3 252.565 7.81648 1 9 -3 3 86.9239 5.55022 2 9 -3 3 92.1949 4.75280 1 10 -3 3 102.374 4.93401 1 10 -3 3 77.1277 5.41435 1 10 -3 3 76.5767 6.10728 2 11 -3 3 131.961 6.70317 2 11 -3 3 126.920 6.72265 1 11 -3 3 135.101 8.52512 3 12 -3 3 8.28072 3.45691 2 12 -3 3 7.70401 3.52917 3 13 -3 3 167.143 10.3456 3 13 -3 3 161.005 8.41855 2 13 2 -3 83.5798 7.91020 4 13 2 -3 71.9757 7.75956 2 12 2 -3 103.998 7.46897 4 12 2 -3 100.682 7.72846 2 11 2 -3 10.9642 3.76766 1 11 2 -3 1.82507 3.42598 2 11 2 -3 1.81622 6.15384 4 10 2 -3 47.2590 5.49400 2 10 2 -3 60.3830 5.54557 4 10 2 -3 58.7377 3.88567 3 10 2 -3 60.1752 5.69294 1 10 2 -3 69.5134 4.64458 3 9 2 -3 13.6352 2.82711 2 9 2 -3 10.0511 2.97607 4 9 2 -3 14.7899 2.60488 3 9 2 -3 12.5326 3.92203 1 8 2 -3 15.8981 4.11680 1 8 2 -3 10.6747 2.77939 4 8 2 -3 10.0274 2.63329 2 8 2 -3 9.64830 1.77646 3 7 2 -3 693.950 17.9505 1 7 2 -3 706.059 17.0664 4 -7 -2 3 706.008 16.6596 1 6 2 -3 15.0846 3.39055 1 6 2 -3 12.4582 2.28405 4 -6 -2 3 17.0939 2.59048 4 -6 -2 3 13.5461 2.60529 1 5 2 -3 74.5923 3.86506 4 5 2 -3 80.6474 5.26365 1 -5 -2 3 80.8147 3.93377 1 -5 -2 3 86.4443 3.72837 4 4 2 -3 1204.28 25.8889 4 4 2 -3 1183.08 26.5019 1 -4 -2 3 1186.97 25.7630 4 3 2 -3 597.646 15.6368 1 3 2 -3 616.218 14.0702 4 -3 -2 3 636.435 14.7373 1 -3 -2 3 619.997 13.9807 4 2 2 -3 106.476 4.53718 1 -2 -2 3 107.788 4.45032 1 1 2 -3 1770.99 36.5065 2 1 2 -3 1782.40 37.2283 1 1 2 -3 1789.96 36.6719 4 -1 -2 3 1797.12 37.2363 1 -1 -2 3 1733.38 36.5837 4 0 2 -3 2319.02 46.8852 4 0 2 -3 2385.53 46.9477 2 0 2 -3 2207.01 47.5212 1 0 -2 3 2330.93 47.6024 1 0 -2 3 2245.45 46.8063 4 0 -2 3 2310.98 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-1 18 17.0238 4.79626 2 0 1 -18 218.470 12.6314 1 0 -1 18 203.625 10.8710 2 1 -1 18 27.0603 5.47782 2 -2 1 -18 68.8015 9.49853 1 7 0 -18 7.51410 4.82988 3 7 0 -18 -3.0295 8.41756 1 6 0 -18 -8.9651 7.54366 1 6 0 -18 12.8670 4.99402 3 5 0 -18 5.70625 9.60687 1 5 0 -18 15.2619 6.27600 3 4 0 -18 5.30503 6.89200 1 -4 0 18 9.63548 4.42683 2 3 0 -18 38.1455 7.86166 1 -3 0 18 38.9555 5.29746 2 2 0 -18 79.0829 10.7876 1 -2 0 18 87.2423 8.37416 2 1 0 -18 18.9390 6.63621 1 -1 0 18 5.21830 5.95104 2 0 0 -18 28.0560 6.76122 1 0 0 18 21.2290 5.33656 2 -1 0 -18 13.2308 6.19634 1 1 0 18 8.39846 4.99983 2 7 -1 -18 20.7865 5.35550 3 7 -1 -18 24.6946 12.6901 1 6 -1 -18 15.4190 4.94392 3 6 -1 -18 -7.3242 7.85692 1 5 -1 -18 44.2204 8.96543 1 -5 1 18 36.3357 6.16622 2 4 -1 -18 -1.8637 6.79662 1 4 -1 -18 12.1404 4.90333 3 -4 1 18 -0.0662 4.35590 2 3 -1 -18 19.7534 7.25770 1 3 -1 -18 21.6435 5.08456 3 -3 1 18 17.8832 4.86063 2 2 -1 -18 97.1863 10.9531 1 2 -1 -18 105.663 10.3538 3 -2 1 18 95.9848 8.23843 2 1 -1 -18 25.4315 7.13305 1 -1 1 18 9.90755 4.93710 2 0 -1 -18 93.8349 10.6705 1 0 1 18 72.6390 10.9969 2 -1 -1 -18 19.7545 6.26582 1 1 1 18 2.54239 5.56533 2 6 -2 -18 -14.400 7.95727 1 6 -2 -18 3.83064 4.75452 3 5 -2 -18 134.724 11.7876 3 5 -2 -18 96.6840 14.3103 1 -5 2 18 134.982 9.32547 2 4 -2 -18 7.46338 4.78863 3 4 -2 -18 -12.830 6.99923 1 -4 2 18 3.52681 4.52100 2 3 -2 -18 45.4754 8.48221 1 3 -2 -18 32.7373 5.97713 3 -3 2 18 60.2037 7.73804 2 2 -2 -18 31.5582 5.92858 3 2 -2 -18 39.8776 9.87839 1 -2 2 18 34.3855 5.48091 2 1 -2 -18 36.3862 7.53182 1 1 -2 -18 62.7848 10.3442 3 -1 2 18 19.0028 5.33707 2 0 -2 -18 31.6525 10.4891 1 5 -3 -18 293.845 17.3494 1 5 -3 -18 276.515 15.4073 3 -5 3 18 261.174 15.0040 2 4 -3 -18 -2.1951 8.14281 1 4 -3 -18 -1.5503 5.28180 3 -4 3 18 -3.5375 4.43612 2 3 -3 -18 151.979 12.8768 3 3 -3 -18 120.163 13.0636 1 -3 3 18 129.765 9.25759 2 2 -3 -18 19.0444 5.81441 3 2 -3 -18 3.70522 7.20247 1 -2 3 18 5.66865 4.74243 2 1 -3 -18 46.0425 8.04703 1 -1 3 18 33.3392 5.97849 2 2 6 -19 213.806 20.2838 1 2 6 -19 162.253 11.3970 4 1 6 -19 120.146 13.5120 1 4 5 -19 185.082 12.3269 4 3 5 -19 6.89777 6.15809 4 3 5 -19 21.9355 8.09193 1 2 5 -19 257.362 13.1451 4 2 5 -19 301.681 16.1037 1 1 5 -19 23.0082 7.20585 1 1 5 -19 6.08610 5.56943 4 -1 -5 19 18.9225 6.82057 2 0 5 -19 124.117 12.5817 1 5 4 -19 7.11706 5.77313 4 4 4 -19 11.0403 7.89457 1 4 4 -19 4.24829 5.59761 4 3 4 -19 3.56662 5.54445 4 3 4 -19 8.42498 7.27815 1 2 4 -19 98.7182 12.2467 1 2 4 -19 64.9678 9.51332 4 -2 -4 19 77.4707 11.0498 2 1 4 -19 56.8380 10.6530 1 1 4 -19 33.5378 6.15802 4 -1 -4 19 29.2969 5.86520 2 0 -4 19 32.2244 7.09468 2 5 3 -19 78.1815 10.2182 4 5 3 -19 99.6443 19.3786 1 4 3 -19 6.52124 11.5422 1 4 3 -19 8.66323 5.60848 4 3 3 -19 14.4401 5.42699 4 3 3 -19 22.1894 7.38907 1 -3 -3 19 12.4714 5.18159 2 2 3 -19 39.9170 7.94206 1 2 3 -19 30.5071 6.08946 4 -2 -3 19 35.0948 6.00967 2 1 3 -19 19.8246 6.97523 1 1 3 -19 12.0564 5.57218 4 -1 -3 19 12.3518 5.17464 2 0 3 -19 31.9124 6.04614 4 0 -3 19 41.7015 7.20975 2 -1 3 -19 21.6248 6.57719 1 5 2 -19 109.999 10.6519 4 5 2 -19 123.972 14.5319 1 4 2 -19 7.24437 5.37346 4 4 2 -19 15.7639 8.92329 1 3 2 -19 72.7334 14.1058 1 -3 -2 19 44.7056 6.24364 2 2 2 -19 20.4914 6.90879 1 -2 -2 19 18.6528 5.24798 2 1 2 -19 14.1461 6.62629 1 -1 -2 19 1.73447 5.03301 2 0 2 -19 16.6215 6.23084 1 0 -2 19 4.68418 6.18745 2 5 1 -19 78.4679 13.0021 1 4 1 -19 63.3365 12.1091 1 -4 -1 19 38.5859 5.95110 2 3 1 -19 76.9076 12.0078 1 -3 -1 19 82.5219 8.92776 2 2 1 -19 1.49456 6.65098 1 -2 -1 19 16.7574 6.05100 2 1 1 -19 26.5352 6.90905 1 -1 -1 19 21.2536 5.63288 2 0 1 -19 8.02182 6.04109 1 0 -1 19 1.70656 6.62836 2 5 0 -19 154.408 10.4918 3 5 0 -19 110.627 13.8327 1 4 0 -19 4.33957 7.15228 1 -4 0 19 0.41134 4.96788 2 3 0 -19 133.699 12.9635 1 -3 0 19 141.679 10.1295 2 2 0 -19 -6.1471 6.68781 1 -2 0 19 -3.6954 4.61803 2 1 0 -19 67.9700 10.5222 1 -1 0 19 59.5306 9.18240 2 4 -1 -19 1.05455 7.85765 1 -4 1 19 0.16101 4.97747 2 3 -1 -19 156.065 11.6829 3 3 -1 -19 119.288 12.7081 1 -3 1 19 121.971 9.93729 2 0 0 0 0.00 0.00 0 _exptl_absorpt_process_details 'SADABS 2014/5' _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_max 0.7457 _exptl_absorpt_correction_T_min 0.5784 _exptl_special_details ) The following wavelength and cell were deduced by SADABS from the direction cosines etc. They are given here for emergency use only: CELL 0.70963 10.761 11.461 14.687 99.574 99.786 100.151 ) ; _shelx_hkl_checksum 45386 _shelx_res_file ; CP-3-R.res created by SHELXL-2014/7 TITL AYY260Zn-2R in P-1 CELL 0.71073 10.76810 11.46980 14.70340 99.5851 99.7806 100.1465 ZERR 1.00 0.00040 0.00050 0.00060 0.0012 0.0012 0.0011 LATT 1 SFAC C H N O Zn UNIT 74 58 8 22 5 L.S. 10 ACTA BOND $H FMAP 2 PLAN 1 EQIV $1 x-1, y, z EQIV $2 x-1, y-1, z-1 EQIV $3 x+1, y+1, z HTAB O8 O10 HTAB O11 O3_$1 HTAB O11 O6_$2 SIZE 0.40 0.20 0.10 CONF DFIX 3.5 0.02 O4 N2_$3 TEMP 298 WGHT 0.024500 1.509200 FVAR 0.55421 MOLE 1 ZN1 5 0.419434 0.580303 0.331520 11.00000 0.01454 0.02173 = 0.02076 0.00380 0.00549 0.00599 ZN2 5 0.515931 0.529931 0.124322 11.00000 0.01976 0.01789 = 0.01922 0.00436 0.00667 0.00592 ZN3 5 0.000000 0.500000 0.000000 10.50000 0.01254 0.02454 = 0.01961 -0.00135 0.00257 0.00519 N1 3 0.431557 0.401801 0.364746 11.00000 0.02479 0.02271 = 0.03041 0.00904 0.00780 0.00927 N2 3 0.433224 -0.218714 0.348545 11.00000 0.02515 0.02094 = 0.04011 0.00631 0.00679 0.00732 N3 3 0.522481 0.720384 0.123562 11.00000 0.02659 0.01895 = 0.02557 0.00403 0.00726 0.00613 N4 3 0.524182 1.339698 0.122850 11.00000 0.03000 0.01961 = 0.02732 0.00605 0.00800 0.00715 O1 4 0.681442 0.573875 0.237454 11.00000 0.01943 0.03415 = 0.02171 0.00301 -0.00096 0.00700 O2 4 0.613698 0.622534 0.372197 11.00000 0.01449 0.02887 = 0.03015 0.00205 0.00456 0.00730 O3 4 1.124422 0.473960 0.272779 11.00000 0.02538 0.05457 = 0.02506 -0.00961 0.00049 0.01756 O4 4 1.269446 0.584430 0.396918 11.00000 0.01408 0.03126 = 0.02354 0.00283 0.00571 0.00746 O5 4 1.045489 0.882531 0.632159 11.00000 0.06869 0.02736 = 0.03642 -0.00880 0.03013 -0.00242 O6 4 0.945642 1.199736 1.000896 11.00000 0.13051 0.03192 = 0.03938 0.00260 0.04194 0.01826 O7 4 0.960877 1.332970 0.906401 11.00000 0.03828 0.02423 = 0.02781 -0.00446 0.00246 0.00706 O8 4 0.382564 0.524668 0.198827 11.00000 0.01493 0.03567 = 0.01842 0.00547 0.00252 0.00488 AFIX 3 H8A 2 0.310120 0.516321 0.166936 11.00000 -1.50000 AFIX 0 O9 4 0.373822 0.473214 -0.016789 11.00000 0.01358 0.02632 = 0.02197 0.00510 0.00516 0.00650 O10 4 0.192507 0.483160 0.033848 11.00000 0.01437 0.04695 = 0.02130 0.00321 0.00401 0.00931 O11 4 -0.049302 0.410164 0.107639 11.00000 0.02669 0.03090 = 0.02111 -0.00057 0.00174 0.00620 AFIX 3 H11C 2 0.009558 0.431217 0.154213 11.00000 -1.50000 H11B 2 -0.056438 0.337309 0.089206 11.00000 -1.50000 AFIX 0 C1 1 0.698154 0.602446 0.325130 11.00000 0.01506 0.01345 = 0.02622 0.00465 0.00281 0.00472 C2 1 0.832255 0.616420 0.382337 11.00000 0.01368 0.01854 = 0.02211 0.00335 0.00310 0.00455 C3 1 0.862120 0.673245 0.476959 11.00000 0.01844 0.02386 = 0.02445 0.00055 0.00672 0.00795 AFIX 43 H3 2 0.798269 0.700291 0.504790 11.00000 -1.20000 AFIX 0 C4 1 0.985475 0.690265 0.530515 11.00000 0.02186 0.02216 = 0.01953 -0.00095 0.00399 0.00507 C5 1 1.079411 0.647853 0.488903 11.00000 0.01566 0.02237 = 0.02187 0.00110 0.00101 0.00411 AFIX 43 H5 2 1.162364 0.658994 0.524312 11.00000 -1.20000 AFIX 0 C6 1 1.051370 0.588786 0.394820 11.00000 0.01548 0.01909 = 0.01999 0.00455 0.00474 0.00507 C7 1 0.927573 0.573571 0.341939 11.00000 0.01572 0.01975 = 0.01831 0.00257 0.00220 0.00306 AFIX 43 H7 2 0.908304 0.534398 0.278995 11.00000 -1.20000 AFIX 0 C8 1 1.154890 0.544262 0.350347 11.00000 0.01686 0.02465 = 0.01984 0.00596 0.00433 0.00877 C9 1 1.015524 0.755535 0.631855 11.00000 0.03052 0.02885 = 0.02449 -0.00451 0.00424 0.00734 AFIX 23 H9A 2 0.941860 0.736395 0.660681 11.00000 -1.20000 H9B 2 1.088311 0.731663 0.666959 11.00000 -1.20000 AFIX 0 C10 1 1.028253 0.961429 0.707586 11.00000 0.03082 0.02851 = 0.02607 -0.00703 0.00756 -0.00001 C11 1 1.033893 1.079566 0.695349 11.00000 0.04557 0.03167 = 0.02659 0.00067 0.01475 -0.00063 AFIX 43 H11A 2 1.051314 1.100812 0.639762 11.00000 -1.20000 AFIX 0 C12 1 1.013540 1.165588 0.766032 11.00000 0.03744 0.02387 = 0.03234 0.00210 0.00703 0.00188 AFIX 43 H12 2 1.017334 1.244536 0.757382 11.00000 -1.20000 AFIX 0 C13 1 0.987555 1.136064 0.849634 11.00000 0.02987 0.02422 = 0.02422 -0.00356 0.00246 0.00313 C14 1 0.985812 1.018568 0.861656 11.00000 0.04247 0.02912 = 0.01921 -0.00078 0.00536 0.00523 AFIX 43 H14 2 0.970318 0.997825 0.917830 11.00000 -1.20000 AFIX 0 C15 1 1.006714 0.930859 0.791610 11.00000 0.03692 0.02384 = 0.02605 -0.00107 0.00369 0.00517 AFIX 43 H15 2 1.006217 0.852644 0.801142 11.00000 -1.20000 AFIX 0 C16 1 0.962461 1.230294 0.925728 11.00000 0.03513 0.02670 = 0.02886 -0.00524 0.00623 0.00365 C17 1 0.333284 0.312935 0.316459 11.00000 0.02243 0.03017 = 0.05576 0.01407 0.00106 0.00820 AFIX 43 H17 2 0.263039 0.333582 0.281429 11.00000 -1.20000 AFIX 0 C18 1 0.330752 0.192720 0.315938 11.00000 0.02388 0.02550 = 0.05665 0.00908 -0.00347 0.00313 AFIX 43 H18 2 0.259899 0.134301 0.281271 11.00000 -1.20000 AFIX 0 C19 1 0.433973 0.158442 0.367167 11.00000 0.02715 0.02161 = 0.02602 0.00724 0.00598 0.00736 C20 1 0.534606 0.250991 0.418867 11.00000 0.03175 0.02670 = 0.03241 0.00799 -0.00491 0.00975 AFIX 43 H20 2 0.605185 0.233178 0.455742 11.00000 -1.20000 AFIX 0 C21 1 0.529553 0.369399 0.415356 11.00000 0.03310 0.02290 = 0.02877 0.00444 -0.00197 0.00476 AFIX 43 H21 2 0.598358 0.429907 0.450246 11.00000 -1.20000 AFIX 0 C22 1 0.434941 0.028727 0.363585 11.00000 0.02722 0.02185 = 0.02780 0.00615 0.00456 0.00733 C23 1 0.321326 -0.057764 0.338215 11.00000 0.02467 0.02754 = 0.08333 0.01707 0.00569 0.01012 AFIX 43 H23 2 0.242742 -0.034362 0.325957 11.00000 -1.20000 AFIX 0 C24 1 0.324352 -0.178123 0.331095 11.00000 0.02433 0.02532 = 0.08863 0.01482 0.00187 0.00415 AFIX 43 H24 2 0.246562 -0.234333 0.313191 11.00000 -1.20000 AFIX 0 C25 1 0.542214 -0.135692 0.374039 11.00000 0.02465 0.02529 = 0.05317 0.00680 0.00378 0.00957 AFIX 43 H25 2 0.619260 -0.161478 0.387438 11.00000 -1.20000 AFIX 0 C26 1 0.547549 -0.013161 0.381769 11.00000 0.02340 0.02345 = 0.05760 0.00594 0.00010 0.00323 AFIX 43 H26 2 0.626721 0.041036 0.399168 11.00000 -1.20000 AFIX 0 C27 1 0.631591 0.803310 0.144136 11.00000 0.02487 0.02323 = 0.06059 0.00883 0.00700 0.00793 AFIX 43 H27 2 0.708990 0.778152 0.157640 11.00000 -1.20000 AFIX 0 C28 1 0.636069 0.924740 0.146514 11.00000 0.02534 0.02141 = 0.06726 0.00926 0.00441 0.00112 AFIX 43 H28 2 0.715110 0.979037 0.161219 11.00000 -1.20000 AFIX 0 C29 1 0.522677 0.965891 0.126972 11.00000 0.02902 0.01812 = 0.02333 0.00419 0.00526 0.00568 C30 1 0.409367 0.878758 0.106137 11.00000 0.02414 0.02528 = 0.05831 0.01102 0.00190 0.00868 AFIX 43 H30 2 0.330360 0.900967 0.092287 11.00000 -1.20000 AFIX 0 C31 1 0.413570 0.759681 0.105910 11.00000 0.02413 0.01993 = 0.05355 0.00785 0.00289 0.00171 AFIX 43 H31 2 0.335967 0.703478 0.092681 11.00000 -1.20000 AFIX 0 C32 1 0.523094 1.095308 0.126776 11.00000 0.03015 0.01922 = 0.02529 0.00482 0.00631 0.00634 C33 1 0.636130 1.182668 0.149571 11.00000 0.03037 0.02399 = 0.08082 0.01176 -0.00639 0.00686 AFIX 43 H33 2 0.714750 1.161148 0.167138 11.00000 -1.20000 AFIX 0 C34 1 0.632412 1.301703 0.146283 11.00000 0.03059 0.02154 = 0.07403 0.00975 -0.00282 0.00196 AFIX 43 H34 2 0.709940 1.358217 0.161303 11.00000 -1.20000 AFIX 0 C35 1 0.415897 1.256552 0.100906 11.00000 0.02942 0.02583 = 0.06138 0.01430 0.00719 0.00999 AFIX 43 H35 2 0.338687 1.280927 0.084249 11.00000 -1.20000 AFIX 0 C36 1 0.411268 1.135711 0.101386 11.00000 0.02692 0.02374 = 0.06951 0.01273 0.00780 0.00342 AFIX 43 H36 2 0.332343 1.081133 0.084503 11.00000 -1.20000 AFIX 0 C37 1 0.252843 0.462631 -0.029710 11.00000 0.01566 0.02369 = 0.02014 0.00247 0.00204 0.00569 AFIX 43 H37 2 0.205791 0.437669 -0.091277 11.00000 -1.20000 AFIX 0 HKLF 4 REM AYY260Zn-2R in P-1 REM R1 = 0.0293 for 7343 Fo > 4sig(Fo) and 0.0377 for all 8473 data REM 493 parameters refined using 1 restraints END WGHT 0.0269 1.2178 REM Highest difference peak 0.465, deepest hole -0.486, 1-sigma level 0.069 Q1 1 1.0214 1.2246 1.0072 11.00000 0.05 0.47 ; _shelx_res_checksum 75035 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_occupancy Zn Zn1 0.41943(2) 0.58030(2) 0.33152(2) 0.01857(6) Uani d 1 Zn Zn2 0.51593(2) 0.52993(2) 0.12432(2) 0.01831(6) Uani d 1 Zn Zn3 0.0000 0.5000 0.0000 0.01952(7) Uani d 1 N N1 0.43156(16) 0.40180(15) 0.36475(12) 0.0247(3) Uani d 1 N N2 0.43322(16) -0.21871(15) 0.34854(13) 0.0284(4) Uani d 1 N N3 0.52248(16) 0.72038(14) 0.12356(12) 0.0234(3) Uani d 1 N N4 0.52418(16) 1.33970(14) 0.12285(12) 0.0250(3) Uani d 1 O O1 0.68144(13) 0.57388(13) 0.23745(9) 0.0259(3) Uani d 1 O O2 0.61370(12) 0.62253(12) 0.37220(10) 0.0246(3) Uani d 1 O O3 1.12442(14) 0.47396(15) 0.27278(10) 0.0365(4) Uani d 1 O O4 1.26945(12) 0.58443(12) 0.39692(9) 0.0227(3) Uani d 1 O O5 1.04549(19) 0.88253(14) 0.63216(12) 0.0452(4) Uani d 1 O O6 0.9456(3) 1.19974(16) 1.00090(13) 0.0647(6) Uani d 1 O O7 0.96088(15) 1.33297(13) 0.90640(10) 0.0317(3) Uani d 1 O O8 0.38256(12) 0.52467(12) 0.19883(9) 0.0232(3) Uani d 1 H H8A 0.3101 0.5163 0.1669 0.035 Uiso d 1 O O9 0.37382(12) 0.47321(12) -0.01679(9) 0.0201(3) Uani d 1 O O10 0.19251(12) 0.48316(14) 0.03385(9) 0.0276(3) Uani d 1 O O11 -0.04930(13) 0.41016(13) 0.10764(9) 0.0273(3) Uani d 1 H H11C 0.0096 0.4312 0.1542 0.041 Uiso d 1 H H11B -0.0564 0.3373 0.0892 0.041 Uiso d 1 C C1 0.69815(16) 0.60245(15) 0.32513(13) 0.0181(4) Uani d 1 C C2 0.83225(16) 0.61642(16) 0.38234(13) 0.0181(3) Uani d 1 C C3 0.86212(18) 0.67324(17) 0.47696(13) 0.0220(4) Uani d 1 H H3 0.7983 0.7003 0.5048 0.026 Uiso calc 1 C C4 0.98548(18) 0.69027(17) 0.53052(13) 0.0218(4) Uani d 1 C C5 1.07941(17) 0.64785(17) 0.48890(13) 0.0207(4) Uani d 1 H H5 1.1624 0.6590 0.5243 0.025 Uiso calc 1 C C6 1.05137(16) 0.58879(16) 0.39482(13) 0.0178(3) Uani d 1 C C7 0.92757(16) 0.57357(16) 0.34194(13) 0.0183(3) Uani d 1 H H7 0.9083 0.5344 0.2790 0.022 Uiso calc 1 C C8 1.15489(17) 0.54426(17) 0.35035(13) 0.0196(4) Uani d 1 C C9 1.0155(2) 0.75553(19) 0.63185(14) 0.0292(4) Uani d 1 H H9A 0.9419 0.7364 0.6607 0.035 Uiso calc 1 H H9B 1.0883 0.7317 0.6670 0.035 Uiso calc 1 C C10 1.0283(2) 0.96143(19) 0.70759(15) 0.0305(5) Uani d 1 C C11 1.0339(2) 1.0796(2) 0.69535(16) 0.0354(5) Uani d 1 H H11A 1.0513 1.1008 0.6398 0.043 Uiso calc 1 C C12 1.0135(2) 1.16559(19) 0.76603(15) 0.0322(5) Uani d 1 H H12 1.0173 1.2445 0.7574 0.039 Uiso calc 1 C C13 0.9876(2) 1.13606(18) 0.84963(14) 0.0278(4) Uani d 1 C C14 0.9858(2) 1.01857(19) 0.86166(14) 0.0314(5) Uani d 1 H H14 0.9703 0.9978 0.9178 0.038 Uiso calc 1 C C15 1.0067(2) 0.93086(19) 0.79161(15) 0.0302(4) Uani d 1 H H15 1.0062 0.8526 0.8011 0.036 Uiso calc 1 C C16 0.9625(2) 1.23029(19) 0.92573(15) 0.0319(5) Uani d 1 C C17 0.3333(2) 0.3129(2) 0.31646(18) 0.0360(5) Uani d 1 H H17 0.2630 0.3336 0.2814 0.043 Uiso calc 1 C C18 0.3308(2) 0.1927(2) 0.31594(18) 0.0369(5) Uani d 1 H H18 0.2599 0.1343 0.2813 0.044 Uiso calc 1 C C19 0.43397(19) 0.15844(17) 0.36717(14) 0.0243(4) Uani d 1 C C20 0.5346(2) 0.25099(19) 0.41887(15) 0.0310(5) Uani d 1 H H20 0.6052 0.2332 0.4557 0.037 Uiso calc 1 C C21 0.5296(2) 0.36940(18) 0.41536(15) 0.0295(4) Uani d 1 H H21 0.5984 0.4299 0.4502 0.035 Uiso calc 1 C C22 0.43494(19) 0.02873(18) 0.36358(14) 0.0253(4) Uani d 1 C C23 0.3213(2) -0.0578(2) 0.3382(2) 0.0446(6) Uani d 1 H H23 0.2427 -0.0344 0.3260 0.053 Uiso calc 1 C C24 0.3244(2) -0.1781(2) 0.3311(2) 0.0470(7) Uani d 1 H H24 0.2466 -0.2343 0.3132 0.056 Uiso calc 1 C C25 0.5422(2) -0.13569(19) 0.37404(17) 0.0345(5) Uani d 1 H H25 0.6193 -0.1615 0.3874 0.041 Uiso calc 1 C C26 0.5475(2) -0.01316(19) 0.38177(18) 0.0363(5) Uani d 1 H H26 0.6267 0.0410 0.3992 0.044 Uiso calc 1 C C27 0.6316(2) 0.80331(19) 0.14414(18) 0.0360(5) Uani d 1 H H27 0.7090 0.7782 0.1576 0.043 Uiso calc 1 C C28 0.6361(2) 0.92474(19) 0.14651(19) 0.0391(6) Uani d 1 H H28 0.7151 0.9790 0.1612 0.047 Uiso calc 1 C C29 0.52268(19) 0.96589(17) 0.12697(14) 0.0234(4) Uani d 1 C C30 0.4094(2) 0.87876(19) 0.10614(18) 0.0360(5) Uani d 1 H H30 0.3304 0.9010 0.0923 0.043 Uiso calc 1 C C31 0.4136(2) 0.75968(18) 0.10591(17) 0.0335(5) Uani d 1 H H31 0.3360 0.7035 0.0927 0.040 Uiso calc 1 C C32 0.5231(2) 1.09531(17) 0.12678(14) 0.0246(4) Uani d 1 C C33 0.6361(2) 1.1827(2) 0.1496(2) 0.0469(7) Uani d 1 H H33 0.7147 1.1611 0.1671 0.056 Uiso calc 1 C C34 0.6324(2) 1.3017(2) 0.1463(2) 0.0441(6) Uani d 1 H H34 0.7099 1.3582 0.1613 0.053 Uiso calc 1 C C35 0.4159(2) 1.2566(2) 0.10091(19) 0.0380(5) Uani d 1 H H35 0.3387 1.2809 0.0842 0.046 Uiso calc 1 C C36 0.4113(2) 1.1357(2) 0.1014(2) 0.0402(6) Uani d 1 H H36 0.3323 1.0811 0.0845 0.048 Uiso calc 1 C C37 0.25284(17) 0.46263(17) -0.02971(13) 0.0201(4) Uani d 1 H H37 0.2058 0.4377 -0.0913 0.024 Uiso calc 1 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Zn1 0.01454(10) 0.02173(11) 0.02076(11) 0.00599(8) 0.00549(8) 0.00380(8) Zn2 0.01976(10) 0.01789(10) 0.01922(11) 0.00592(8) 0.00667(8) 0.00436(8) Zn3 0.01254(13) 0.02454(16) 0.01961(15) 0.00519(11) 0.00257(11) -0.00135(12) N1 0.0248(8) 0.0227(8) 0.0304(9) 0.0093(7) 0.0078(7) 0.0090(7) N2 0.0251(8) 0.0209(8) 0.0401(10) 0.0073(7) 0.0068(8) 0.0063(7) N3 0.0266(8) 0.0189(8) 0.0256(8) 0.0061(6) 0.0073(7) 0.0040(6) N4 0.0300(9) 0.0196(8) 0.0273(9) 0.0072(7) 0.0080(7) 0.0060(7) O1 0.0194(6) 0.0342(8) 0.0217(7) 0.0070(6) -0.0010(5) 0.0030(6) O2 0.0145(6) 0.0289(7) 0.0301(7) 0.0073(5) 0.0046(5) 0.0021(6) O3 0.0254(7) 0.0546(10) 0.0251(7) 0.0176(7) 0.0005(6) -0.0096(7) O4 0.0141(6) 0.0313(7) 0.0235(7) 0.0075(5) 0.0057(5) 0.0028(6) O5 0.0687(12) 0.0274(8) 0.0364(9) -0.0024(8) 0.0301(9) -0.0088(7) O6 0.131(2) 0.0319(9) 0.0394(10) 0.0183(11) 0.0419(12) 0.0026(8) O7 0.0383(8) 0.0242(7) 0.0278(8) 0.0071(6) 0.0025(6) -0.0045(6) O8 0.0149(6) 0.0357(8) 0.0184(6) 0.0049(5) 0.0025(5) 0.0055(6) O9 0.0136(6) 0.0263(7) 0.0220(6) 0.0065(5) 0.0052(5) 0.0051(5) O10 0.0144(6) 0.0470(9) 0.0213(7) 0.0093(6) 0.0040(5) 0.0032(6) O11 0.0267(7) 0.0309(7) 0.0211(7) 0.0062(6) 0.0017(6) -0.0006(6) C1 0.0151(8) 0.0135(8) 0.0262(9) 0.0047(6) 0.0028(7) 0.0047(7) C2 0.0137(8) 0.0185(8) 0.0221(9) 0.0045(7) 0.0031(7) 0.0033(7) C3 0.0184(8) 0.0239(9) 0.0245(9) 0.0079(7) 0.0067(7) 0.0005(7) C4 0.0219(9) 0.0222(9) 0.0195(9) 0.0051(7) 0.0040(7) -0.0009(7) C5 0.0157(8) 0.0224(9) 0.0219(9) 0.0041(7) 0.0010(7) 0.0011(7) C6 0.0155(8) 0.0191(8) 0.0200(9) 0.0051(7) 0.0047(7) 0.0045(7) C7 0.0157(8) 0.0197(8) 0.0183(8) 0.0031(7) 0.0022(7) 0.0026(7) C8 0.0169(8) 0.0247(9) 0.0198(9) 0.0088(7) 0.0043(7) 0.0060(7) C9 0.0305(10) 0.0289(10) 0.0245(10) 0.0073(9) 0.0042(8) -0.0045(8) C10 0.0308(11) 0.0285(11) 0.0261(10) 0.0000(9) 0.0076(9) -0.0070(8) C11 0.0456(13) 0.0317(11) 0.0266(11) -0.0006(10) 0.0148(10) 0.0007(9) C12 0.0374(12) 0.0239(10) 0.0323(11) 0.0019(9) 0.0070(9) 0.0021(8) C13 0.0299(10) 0.0242(10) 0.0242(10) 0.0031(8) 0.0025(8) -0.0036(8) C14 0.0425(12) 0.0291(11) 0.0192(10) 0.0052(9) 0.0054(9) -0.0008(8) C15 0.0369(11) 0.0238(10) 0.0260(10) 0.0052(9) 0.0037(9) -0.0011(8) C16 0.0351(11) 0.0267(11) 0.0289(11) 0.0037(9) 0.0062(9) -0.0052(8) C17 0.0224(10) 0.0302(11) 0.0558(15) 0.0082(9) 0.0011(10) 0.0141(10) C18 0.0239(10) 0.0255(11) 0.0567(15) 0.0031(8) -0.0035(10) 0.0091(10) C19 0.0271(10) 0.0216(9) 0.0260(10) 0.0074(8) 0.0060(8) 0.0072(8) C20 0.0317(11) 0.0267(10) 0.0324(11) 0.0098(9) -0.0049(9) 0.0080(9) C21 0.0331(11) 0.0229(10) 0.0288(11) 0.0048(8) -0.0020(9) 0.0044(8) C22 0.0272(10) 0.0218(9) 0.0278(10) 0.0073(8) 0.0046(8) 0.0061(8) C23 0.0247(11) 0.0275(11) 0.083(2) 0.0101(9) 0.0057(12) 0.0171(12) C24 0.0243(11) 0.0253(11) 0.089(2) 0.0041(9) 0.0019(12) 0.0148(12) C25 0.0247(10) 0.0253(10) 0.0532(14) 0.0096(8) 0.0038(10) 0.0068(10) C26 0.0234(10) 0.0235(10) 0.0576(15) 0.0032(8) 0.0001(10) 0.0059(10) C27 0.0249(10) 0.0232(10) 0.0606(15) 0.0079(8) 0.0070(10) 0.0088(10) C28 0.0253(10) 0.0214(10) 0.0673(17) 0.0011(8) 0.0044(11) 0.0093(10) C29 0.0290(10) 0.0181(9) 0.0233(9) 0.0057(8) 0.0053(8) 0.0042(7) C30 0.0241(10) 0.0253(10) 0.0583(15) 0.0087(8) 0.0019(10) 0.0110(10) C31 0.0241(10) 0.0199(10) 0.0535(14) 0.0017(8) 0.0029(10) 0.0078(9) C32 0.0302(10) 0.0192(9) 0.0253(10) 0.0063(8) 0.0063(8) 0.0048(7) C33 0.0304(12) 0.0240(11) 0.081(2) 0.0069(9) -0.0064(12) 0.0118(12) C34 0.0306(12) 0.0215(11) 0.0740(18) 0.0020(9) -0.0028(12) 0.0098(11) C35 0.0294(11) 0.0258(11) 0.0614(16) 0.0100(9) 0.0072(11) 0.0143(10) C36 0.0269(11) 0.0237(11) 0.0695(17) 0.0034(9) 0.0078(11) 0.0127(11) C37 0.0157(8) 0.0237(9) 0.0201(9) 0.0057(7) 0.0020(7) 0.0025(7) 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' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle O8 Zn1 O4 . 1_455 117.95(5) O8 Zn1 O2 . . 106.38(6) O4 Zn1 O2 1_455 . 135.67(5) O8 Zn1 N1 . . 94.99(6) O4 Zn1 N1 1_455 . 89.80(6) O2 Zn1 N1 . . 86.21(6) O8 Zn1 N2 . 1_565 103.51(6) O4 Zn1 N2 1_455 1_565 84.47(6) O2 Zn1 N2 . 1_565 85.46(6) N1 Zn1 N2 . 1_565 161.21(7) O8 Zn2 O9 . 2_665 167.15(5) O8 Zn2 O1 . . 98.57(5) O9 Zn2 O1 2_665 . 94.28(5) O8 Zn2 N3 . . 91.44(6) O9 Zn2 N3 2_665 . 87.99(6) O1 Zn2 N3 . . 91.29(6) O8 Zn2 N4 . 1_545 92.61(6) O9 Zn2 N4 2_665 1_545 88.42(6) O1 Zn2 N4 . 1_545 86.50(6) N3 Zn2 N4 . 1_545 175.64(6) O8 Zn2 O9 . . 94.40(5) O9 Zn2 O9 2_665 . 72.79(5) O1 Zn2 O9 . . 166.64(5) N3 Zn2 O9 . . 91.54(5) N4 Zn2 O9 1_545 . 89.77(6) O7 Zn3 O7 2_676 1_444 180.00(9) O7 Zn3 O10 2_676 2_565 88.28(6) O7 Zn3 O10 1_444 2_565 91.72(6) O7 Zn3 O10 2_676 . 91.72(6) O7 Zn3 O10 1_444 . 88.28(6) O10 Zn3 O10 2_565 . 180.0 O7 Zn3 O11 2_676 2_565 89.72(6) O7 Zn3 O11 1_444 2_565 90.28(6) O10 Zn3 O11 2_565 2_565 91.70(5) O10 Zn3 O11 . 2_565 88.30(5) O7 Zn3 O11 2_676 . 90.28(6) O7 Zn3 O11 1_444 . 89.72(6) O10 Zn3 O11 2_565 . 88.30(5) O10 Zn3 O11 . . 91.70(5) O11 Zn3 O11 2_565 . 180.0 C21 N1 C17 . . 116.84(18) C21 N1 Zn1 . . 128.68(14) C17 N1 Zn1 . . 113.80(13) C25 N2 C24 . . 116.47(18) C25 N2 Zn1 . 1_545 125.08(14) C24 N2 Zn1 . 1_545 118.45(14) C27 N3 C31 . . 116.70(17) C27 N3 Zn2 . . 123.22(14) C31 N3 Zn2 . . 120.02(13) C35 N4 C34 . . 116.56(18) C35 N4 Zn2 . 1_565 119.50(14) C34 N4 Zn2 . 1_565 123.90(14) C1 O1 Zn2 . . 134.32(12) C1 O2 Zn1 . . 129.29(12) C8 O4 Zn1 . 1_655 120.08(12) C10 O5 C9 . . 118.20(17) C16 O7 Zn3 . 1_666 127.97(14) Zn1 O8 Zn2 . . 122.74(7) Zn1 O8 H8A . . 121.8 Zn2 O8 H8A . . 113.0 C37 O9 Zn2 . 2_665 125.59(12) C37 O9 Zn2 . . 126.48(12) Zn2 O9 Zn2 2_665 . 107.21(5) C37 O10 Zn3 . . 119.94(12) Zn3 O11 H11C . . 109.6 Zn3 O11 H11B . . 108.5 H11C O11 H11B . . 106.9 O1 C1 O2 . . 126.58(17) O1 C1 C2 . . 118.01(16) O2 C1 C2 . . 115.41(16) C7 C2 C3 . . 119.00(16) C7 C2 C1 . . 121.06(16) C3 C2 C1 . . 119.95(16) C4 C3 C2 . . 121.16(17) C4 C3 H3 . . 119.4 C2 C3 H3 . . 119.4 C5 C4 C3 . . 119.02(17) C5 C4 C9 . . 121.19(17) C3 C4 C9 . . 119.78(17) C4 C5 C6 . . 120.92(17) C4 C5 H5 . . 119.5 C6 C5 H5 . . 119.5 C5 C6 C7 . . 119.29(16) C5 C6 C8 . . 120.27(16) C7 C6 C8 . . 120.42(16) C2 C7 C6 . . 120.59(17) C2 C7 H7 . . 119.7 C6 C7 H7 . . 119.7 O3 C8 O4 . . 124.90(17) O3 C8 C6 . . 119.41(16) O4 C8 C6 . . 115.68(16) O5 C9 C4 . . 107.03(17) O5 C9 H9A . . 110.3 C4 C9 H9A . . 110.3 O5 C9 H9B . . 110.3 C4 C9 H9B . . 110.3 H9A C9 H9B . . 108.6 O5 C10 C15 . . 124.8(2) O5 C10 C11 . . 115.2(2) C15 C10 C11 . . 120.02(19) C12 C11 C10 . . 119.8(2) C12 C11 H11A . . 120.1 C10 C11 H11A . . 120.1 C11 C12 C13 . . 121.1(2) C11 C12 H12 . . 119.4 C13 C12 H12 . . 119.4 C12 C13 C14 . . 118.23(19) C12 C13 C16 . . 120.70(19) C14 C13 C16 . . 121.1(2) C13 C14 C15 . . 121.5(2) C13 C14 H14 . . 119.2 C15 C14 H14 . . 119.2 C10 C15 C14 . . 119.2(2) C10 C15 H15 . . 120.4 C14 C15 H15 . . 120.4 O6 C16 O7 . . 126.2(2) O6 C16 C13 . . 117.7(2) O7 C16 C13 . . 116.2(2) N1 C17 C18 . . 123.3(2) N1 C17 H17 . . 118.3 C18 C17 H17 . . 118.3 C17 C18 C19 . . 120.0(2) C17 C18 H18 . . 120.0 C19 C18 H18 . . 120.0 C18 C19 C20 . . 116.58(18) C18 C19 C22 . . 120.40(18) C20 C19 C22 . . 123.01(18) C21 C20 C19 . . 119.73(19) C21 C20 H20 . . 120.1 C19 C20 H20 . . 120.1 N1 C21 C20 . . 123.52(19) N1 C21 H21 . . 118.2 C20 C21 H21 . . 118.2 C26 C22 C23 . . 116.44(19) C26 C22 C19 . . 122.63(18) C23 C22 C19 . . 120.89(18) C24 C23 C22 . . 120.1(2) C24 C23 H23 . . 119.9 C22 C23 H23 . . 119.9 N2 C24 C23 . . 123.5(2) N2 C24 H24 . . 118.3 C23 C24 H24 . . 118.3 N2 C25 C26 . . 123.65(19) N2 C25 H25 . . 118.2 C26 C25 H25 . . 118.2 C25 C26 C22 . . 119.84(19) C25 C26 H26 . . 120.1 C22 C26 H26 . . 120.1 N3 C27 C28 . . 123.4(2) N3 C27 H27 . . 118.3 C28 C27 H27 . . 118.3 C27 C28 C29 . . 120.0(2) C27 C28 H28 . . 120.0 C29 C28 H28 . . 120.0 C30 C29 C28 . . 116.08(18) C30 C29 C32 . . 122.09(18) C28 C29 C32 . . 121.82(18) C31 C30 C29 . . 120.14(19) C31 C30 H30 . . 119.9 C29 C30 H30 . . 119.9 N3 C31 C30 . . 123.60(19) N3 C31 H31 . . 118.2 C30 C31 H31 . . 118.2 C36 C32 C33 . . 115.77(19) C36 C32 C29 . . 122.15(19) C33 C32 C29 . . 122.05(19) C34 C33 C32 . . 120.2(2) C34 C33 H33 . . 119.9 C32 C33 H33 . . 119.9 N4 C34 C33 . . 123.5(2) N4 C34 H34 . . 118.2 C33 C34 H34 . . 118.2 N4 C35 C36 . . 123.6(2) N4 C35 H35 . . 118.2 C36 C35 H35 . . 118.2 C35 C36 C32 . . 120.4(2) C35 C36 H36 . . 119.8 C32 C36 H36 . . 119.8 O10 C37 O9 . . 124.68(17) O10 C37 H37 . . 117.7 O9 C37 H37 . . 117.7 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance Zn1 O8 . 1.8985(13) Zn1 O4 1_455 2.0186(13) Zn1 O2 . 2.0223(13) Zn1 N1 . 2.2030(16) Zn1 N2 1_565 2.2524(17) Zn2 O8 . 1.9473(13) Zn2 O9 2_665 2.1317(13) Zn2 O1 . 2.1435(13) Zn2 N3 . 2.1751(16) Zn2 N4 1_545 2.1960(16) Zn2 O9 . 2.2783(13) Zn3 O7 2_676 2.0934(14) Zn3 O7 1_444 2.0934(14) Zn3 O10 2_565 2.0987(13) Zn3 O10 . 2.0987(13) Zn3 O11 2_565 2.1176(14) Zn3 O11 . 2.1176(14) N1 C21 . 1.330(3) N1 C17 . 1.337(3) N2 C25 . 1.328(3) N2 C24 . 1.337(3) N2 Zn1 1_545 2.2525(17) N3 C27 . 1.329(3) N3 C31 . 1.330(3) N4 C35 . 1.323(3) N4 C34 . 1.326(3) N4 Zn2 1_565 2.1960(16) O1 C1 . 1.250(2) O2 C1 . 1.262(2) O3 C8 . 1.238(2) O4 C8 . 1.269(2) O4 Zn1 1_655 2.0186(13) O5 C10 . 1.370(2) O5 C9 . 1.434(3) O6 C16 . 1.246(3) O7 C16 . 1.259(3) O7 Zn3 1_666 2.0934(14) O8 H8A . 0.8198 O9 C37 . 1.265(2) O9 Zn2 2_665 2.1317(13) O10 C37 . 1.240(2) O11 H11C . 0.8201 O11 H11B . 0.8201 C1 C2 . 1.510(2) C2 C7 . 1.391(2) C2 C3 . 1.391(3) C3 C4 . 1.387(3) C3 H3 . 0.9300 C4 C5 . 1.385(3) C4 C9 . 1.505(3) C5 C6 . 1.392(2) C5 H5 . 0.9300 C6 C7 . 1.390(2) C6 C8 . 1.506(2) C7 H7 . 0.9300 C9 H9A . 0.9700 C9 H9B . 0.9700 C10 C15 . 1.384(3) C10 C11 . 1.389(3) C11 C12 . 1.383(3) C11 H11A . 0.9300 C12 C13 . 1.388(3) C12 H12 . 0.9300 C13 C14 . 1.385(3) C13 C16 . 1.515(3) C14 C15 . 1.392(3) C14 H14 . 0.9300 C15 H15 . 0.9300 C17 C18 . 1.373(3) C17 H17 . 0.9300 C18 C19 . 1.388(3) C18 H18 . 0.9300 C19 C20 . 1.387(3) C19 C22 . 1.482(3) C20 C21 . 1.378(3) C20 H20 . 0.9300 C21 H21 . 0.9300 C22 C26 . 1.382(3) C22 C23 . 1.384(3) C23 C24 . 1.374(3) C23 H23 . 0.9300 C24 H24 . 0.9300 C25 C26 . 1.381(3) C25 H25 . 0.9300 C26 H26 . 0.9300 C27 C28 . 1.379(3) C27 H27 . 0.9300 C28 C29 . 1.388(3) C28 H28 . 0.9300 C29 C30 . 1.387(3) C29 C32 . 1.484(3) C30 C31 . 1.374(3) C30 H30 . 0.9300 C31 H31 . 0.9300 C32 C36 . 1.380(3) C32 C33 . 1.385(3) C33 C34 . 1.382(3) C33 H33 . 0.9300 C34 H34 . 0.9300 C35 C36 . 1.379(3) C35 H35 . 0.9300 C36 H36 . 0.9300 C37 H37 . 0.9300 loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA O8 H8A O10 . 0.82 2.08 2.8080(18) 148.2 O11 H11C O3 1_455 0.82 1.89 2.704(2) 170.8 O11 H11B O6 1_444 0.82 1.88 2.637(2) 154.1 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_site_symmetry_1 _geom_torsion O4 Zn1 O8 Zn2 1_455 173.96(7) O2 Zn1 O8 Zn2 . -6.10(10) N1 Zn1 O8 Zn2 . -93.61(9) N2 Zn1 O8 Zn2 1_565 83.08(9) Zn2 O1 C1 O2 . -6.0(3) Zn2 O1 C1 C2 . 174.75(12) Zn1 O2 C1 O1 . 15.9(3) Zn1 O2 C1 C2 . -164.84(12) O1 C1 C2 C7 . -14.0(3) O2 C1 C2 C7 . 166.67(17) O1 C1 C2 C3 . 165.80(17) O2 C1 C2 C3 . -13.5(2) C7 C2 C3 C4 . 1.6(3) C1 C2 C3 C4 . -178.21(17) C2 C3 C4 C5 . -1.1(3) C2 C3 C4 C9 . 178.09(18) C3 C4 C5 C6 . -0.1(3) C9 C4 C5 C6 . -179.25(18) C4 C5 C6 C7 . 0.7(3) C4 C5 C6 C8 . 179.41(17) C3 C2 C7 C6 . -0.9(3) C1 C2 C7 C6 . 178.87(16) C5 C6 C7 C2 . -0.2(3) C8 C6 C7 C2 . -178.89(17) Zn1 O4 C8 O3 1_655 19.7(3) Zn1 O4 C8 C6 1_655 -159.61(12) C5 C6 C8 O3 . 167.30(19) C7 C6 C8 O3 . -14.0(3) C5 C6 C8 O4 . -13.4(3) C7 C6 C8 O4 . 165.33(17) C10 O5 C9 C4 . 155.44(19) C5 C4 C9 O5 . 94.7(2) C3 C4 C9 O5 . -84.4(2) C9 O5 C10 C15 . 12.4(3) C9 O5 C10 C11 . -167.7(2) O5 C10 C11 C12 . 177.9(2) C15 C10 C11 C12 . -2.2(3) C10 C11 C12 C13 . 0.1(4) C11 C12 C13 C14 . 1.7(3) C11 C12 C13 C16 . -178.6(2) C12 C13 C14 C15 . -1.3(3) C16 C13 C14 C15 . 179.0(2) O5 C10 C15 C14 . -177.6(2) C11 C10 C15 C14 . 2.5(3) C13 C14 C15 C10 . -0.8(3) Zn3 O7 C16 O6 1_666 25.4(4) Zn3 O7 C16 C13 1_666 -154.50(14) C12 C13 C16 O6 . -176.7(2) C14 C13 C16 O6 . 3.0(3) C12 C13 C16 O7 . 3.2(3) C14 C13 C16 O7 . -177.1(2) C21 N1 C17 C18 . -1.1(4) Zn1 N1 C17 C18 . 170.3(2) N1 C17 C18 C19 . -0.2(4) C17 C18 C19 C20 . 1.5(4) C17 C18 C19 C22 . -177.2(2) C18 C19 C20 C21 . -1.6(3) C22 C19 C20 C21 . 177.0(2) C17 N1 C21 C20 . 0.9(3) Zn1 N1 C21 C20 . -168.91(17) C19 C20 C21 N1 . 0.4(4) C18 C19 C22 C26 . 155.2(2) C20 C19 C22 C26 . -23.4(3) C18 C19 C22 C23 . -22.5(3) C20 C19 C22 C23 . 158.9(2) C26 C22 C23 C24 . -0.8(4) C19 C22 C23 C24 . 177.0(2) C25 N2 C24 C23 . 0.1(4) Zn1 N2 C24 C23 1_545 -179.3(2) C22 C23 C24 N2 . 0.7(5) C24 N2 C25 C26 . -0.9(4) Zn1 N2 C25 C26 1_545 178.47(19) N2 C25 C26 C22 . 0.8(4) C23 C22 C26 C25 . 0.1(4) C19 C22 C26 C25 . -177.7(2) C31 N3 C27 C28 . -0.9(4) Zn2 N3 C27 C28 . -178.0(2) N3 C27 C28 C29 . 0.1(4) C27 C28 C29 C30 . 0.2(4) C27 C28 C29 C32 . -178.7(2) C28 C29 C30 C31 . 0.2(4) C32 C29 C30 C31 . 179.1(2) C27 N3 C31 C30 . 1.4(4) Zn2 N3 C31 C30 . 178.54(19) C29 C30 C31 N3 . -1.0(4) C30 C29 C32 C36 . -3.2(3) C28 C29 C32 C36 . 175.7(2) C30 C29 C32 C33 . 178.6(2) C28 C29 C32 C33 . -2.5(3) C36 C32 C33 C34 . 0.1(4) C29 C32 C33 C34 . 178.4(2) C35 N4 C34 C33 . -0.7(4) Zn2 N4 C34 C33 1_565 176.7(2) C32 C33 C34 N4 . 0.7(5) C34 N4 C35 C36 . 0.0(4) Zn2 N4 C35 C36 1_565 -177.6(2) N4 C35 C36 C32 . 0.8(4) C33 C32 C36 C35 . -0.8(4) C29 C32 C36 C35 . -179.1(2) Zn3 O10 C37 O9 . 166.10(14) Zn2 O9 C37 O10 2_665 -168.24(14) Zn2 O9 C37 O10 . 0.8(3) _cod_database_fobs_code 2021750