#------------------------------------------------------------------------------ #$Date: 2016-03-21 15:20:55 +0200 (Mon, 21 Mar 2016) $ #$Revision: 178744 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/08/55/4085534.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_4085534 loop_ _publ_author_name 'Evans, Daniel A.' 'Lee, Lucia Myongwon' 'Vargas-Baca, Ignacio' 'Cowley, Alan H.' _publ_section_title ; Aggregation-Induced Emission of Bis(imino)acenaphthene Zinc Complexes: Photophysical Tuning via Methylation of the Flanking Aryl Substituents ; _journal_issue 11 _journal_name_full Organometallics _journal_page_first 2422 _journal_paper_doi 10.1021/om501191c _journal_volume 34 _journal_year 2015 _chemical_formula_moiety 'C30 H28 Cl2 N2 Zn' _chemical_formula_sum 'C30 H28 Cl2 N2 Zn' _chemical_formula_weight 552.81 _chemical_name_systematic ; ? ; _space_group_crystal_system monoclinic _space_group_IT_number 4 _space_group_name_Hall 'P 2yb' _space_group_name_H-M_alt 'P 1 21 1' _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _atom_sites_solution_hydrogens geom _audit_creation_method SHELXL-2013 _cell_angle_alpha 90 _cell_angle_beta 99.664(5) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 8.8029(5) _cell_length_b 16.3249(9) _cell_length_c 9.4998(5) _cell_measurement_reflns_used 3644 _cell_measurement_temperature 147(2) _cell_measurement_theta_max 75.1650 _cell_measurement_theta_min 4.7490 _cell_volume 1345.81(13) _computing_cell_refinement 'CrysAlisPro V 1.171.37.31, Agilent Technologies' _computing_data_collection 'CrysAlisPro V 1.171.37.31, Agilent Technologies' _computing_data_reduction 'CrysAlisPro V 1.171.37.31, Agilent Technologies' _computing_molecular_graphics 'XP SHELXTL/PC, Siemens Analytical' _computing_publication_material 'XL SHELXTL/PC, Siemens Analytical' _computing_structure_refinement 'Shelxl-2013, Sheldrick, G. M.' _computing_structure_solution ; SUPERFLIP. Palatinus, L. and Chapuis, G., J. Appl. Cryst. 40, 786-790. ; _diffrn_ambient_temperature 147(2) _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.984 _diffrn_measurement_device_type 'Agilent SuperNova with AtlasS2 detector' _diffrn_measurement_method \w-scans _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_unetI/netI 0.0220 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.984 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_number 7253 _diffrn_reflns_point_group_measured_fraction_full 0.995 _diffrn_reflns_point_group_measured_fraction_max 0.967 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 76.287 _diffrn_reflns_theta_min 4.722 _diffrn_source 'sealed X-ray source' _exptl_absorpt_coefficient_mu 3.244 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.71542 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro, Agilent Technologies, Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET) (compiled Jan 14 2014,18:38:05) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour red _exptl_crystal_density_diffrn 1.364 _exptl_crystal_description chip _exptl_crystal_F_000 572 _exptl_crystal_size_max 0.090 _exptl_crystal_size_mid 0.090 _exptl_crystal_size_min 0.030 _refine_diff_density_max 0.655 _refine_diff_density_min -0.394 _refine_diff_density_rms 0.056 _refine_ls_abs_structure_details ; Classical Flack method preferred over Parsons because s.u. lower. ; _refine_ls_abs_structure_Flack -0.023(10) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.030 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 323 _refine_ls_number_reflns 7253 _refine_ls_number_restraints 1 _refine_ls_restrained_S_all 1.029 _refine_ls_R_factor_all 0.0338 _refine_ls_R_factor_gt 0.0311 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0593P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0806 _refine_ls_wR_factor_ref 0.0816 _reflns_Friedel_coverage 0.897 _reflns_Friedel_fraction_full 0.991 _reflns_Friedel_fraction_max 0.949 _reflns_number_gt 6672 _reflns_number_total 7253 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file om501191c_si_002.cif _cod_data_source_block shelx _cod_depositor_comments 'Adding full bibliography for 4085532--4085543.cif.' _cod_database_code 4085534 #BEGIN Tags that were not found in dictionaries: _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 0.759 _shelx_estimated_absorpt_t_max 0.909 _shelxl_version_number 2013-4 _shelx_res_file ; TITL exp_173 in P21 #4 CELL 1.54184 8.8029 16.3249 9.4998 90.000 99.664 90.000 ZERR 2.00 0.0005 0.0009 0.0005 0.000 0.005 0.000 LATT -1 SYMM - X, 1/2 + Y, - Z SFAC C H CL N ZN UNIT 60 56 4 4 2 MERG 2 FMAP 2 PLAN 20 SIZE 0.030 0.090 0.090 ACTA BOND L.S. 4 TEMP -126.00 WGHT 0.059300 BASF 0.49943 FVAR 9.05131 C1 1 0.191293 0.595052 0.279099 11.00000 0.02142 0.02137 = 0.02556 -0.00048 0.00291 0.00122 C2 1 0.052903 0.570698 0.179601 11.00000 0.02492 0.01958 = 0.02954 -0.00245 -0.00025 0.00278 C3 1 -0.051248 0.507189 0.174756 11.00000 0.02910 0.02403 = 0.03848 0.00061 -0.00277 -0.00210 AFIX 43 H3 2 -0.041486 0.467054 0.248137 11.00000 -1.20000 AFIX 0 C4 1 -0.173281 0.503746 0.056778 11.00000 0.02935 0.02726 = 0.05397 -0.00556 -0.00793 -0.00327 AFIX 43 H4 2 -0.244695 0.459753 0.051095 11.00000 -1.20000 AFIX 0 C5 1 -0.192204 0.561873 -0.050057 11.00000 0.02840 0.03288 = 0.04046 -0.00775 -0.00943 0.00333 AFIX 43 H5 2 -0.275295 0.556892 -0.127527 11.00000 -1.20000 AFIX 0 C6 1 -0.088991 0.629166 -0.045792 11.00000 0.02513 0.02976 = 0.02732 -0.00695 -0.00406 0.00580 C7 1 0.032678 0.630973 0.070938 11.00000 0.02168 0.02461 = 0.02402 -0.00275 0.00083 0.00243 C8 1 -0.096815 0.694475 -0.143905 11.00000 0.02909 0.03903 = 0.02996 -0.00005 -0.00680 0.00845 AFIX 43 H8 2 -0.177877 0.696065 -0.223669 11.00000 -1.20000 AFIX 0 C9 1 0.011184 0.755625 -0.125433 11.00000 0.03854 0.03792 = 0.02936 0.00868 -0.00534 0.00382 AFIX 43 H9 2 0.003469 0.798640 -0.193617 11.00000 -1.20000 AFIX 0 C10 1 0.134585 0.756948 -0.007596 11.00000 0.03106 0.02980 = 0.03204 0.00508 -0.00446 0.00086 AFIX 43 H10 2 0.208303 0.799968 0.003459 11.00000 -1.20000 AFIX 0 C11 1 0.143843 0.694226 0.089516 11.00000 0.02573 0.02269 = 0.02323 -0.00277 0.00262 0.00093 C12 1 0.249791 0.674154 0.222192 11.00000 0.02523 0.01969 = 0.02265 -0.00151 0.00331 0.00163 C13 1 0.217742 0.489634 0.453819 11.00000 0.02192 0.01875 = 0.02404 0.00219 -0.00366 -0.00287 C14 1 0.131938 0.495418 0.564030 11.00000 0.02155 0.02197 = 0.02820 -0.00183 0.00089 -0.00251 C15 1 0.093962 0.422579 0.626236 11.00000 0.02476 0.02835 = 0.03137 -0.00020 0.00858 -0.00188 AFIX 43 H15 2 0.034914 0.424867 0.701167 11.00000 -1.20000 AFIX 0 C16 1 0.140125 0.346159 0.581730 11.00000 0.02668 0.02116 = 0.03165 0.00196 -0.00195 -0.00417 C17 1 0.224990 0.343969 0.471624 11.00000 0.02816 0.01830 = 0.02934 -0.00231 -0.00232 0.00079 AFIX 43 H17 2 0.257172 0.292468 0.440522 11.00000 -1.20000 AFIX 0 C18 1 0.264498 0.414735 0.405276 11.00000 0.02628 0.02415 = 0.02375 -0.00074 0.00169 -0.00037 C19 1 0.080418 0.577200 0.612878 11.00000 0.03802 0.02203 = 0.04068 -0.00036 0.01099 0.00228 AFIX 137 H19A 2 -0.000777 0.599593 0.539751 11.00000 -1.50000 H19B 2 0.168119 0.615006 0.628258 11.00000 -1.50000 H19C 2 0.040431 0.570149 0.702371 11.00000 -1.50000 AFIX 0 C20 1 0.098430 0.268586 0.653441 11.00000 0.03534 0.02594 = 0.05214 0.00588 0.01022 -0.00415 AFIX 137 H20A 2 0.004375 0.245158 0.598323 11.00000 -1.50000 H20B 2 0.081049 0.281317 0.750293 11.00000 -1.50000 H20C 2 0.182842 0.229008 0.658183 11.00000 -1.50000 AFIX 0 C21 1 0.353485 0.409925 0.282726 11.00000 0.04588 0.03697 = 0.03331 0.00134 0.01454 0.00744 AFIX 137 H21A 2 0.284773 0.422777 0.193205 11.00000 -1.50000 H21B 2 0.394861 0.354491 0.277377 11.00000 -1.50000 H21C 2 0.438556 0.449385 0.298081 11.00000 -1.50000 AFIX 0 C22 1 0.432197 0.781175 0.241252 11.00000 0.02420 0.01943 = 0.02269 0.00329 -0.00323 -0.00216 C23 1 0.409750 0.855766 0.307781 11.00000 0.02163 0.02079 = 0.02547 -0.00080 -0.00226 0.00194 C24 1 0.472598 0.925775 0.256476 11.00000 0.02955 0.01733 = 0.02639 -0.00166 -0.00786 0.00178 AFIX 43 H24 2 0.457234 0.977118 0.299018 11.00000 -1.20000 AFIX 0 C25 1 0.556399 0.923269 0.146061 11.00000 0.02960 0.02210 = 0.02734 0.00470 -0.00333 -0.00319 C26 1 0.578062 0.847216 0.085253 11.00000 0.03602 0.02307 = 0.02438 0.00346 0.00532 -0.00113 AFIX 43 H26 2 0.636400 0.844503 0.009837 11.00000 -1.20000 AFIX 0 C27 1 0.517346 0.775359 0.131102 11.00000 0.03001 0.01991 = 0.02531 0.00005 0.00145 0.00026 C28 1 0.319570 0.859585 0.428553 11.00000 0.03609 0.02696 = 0.03824 -0.00517 0.00847 -0.00024 AFIX 137 H28A 2 0.324167 0.915286 0.467508 11.00000 -1.50000 H28B 2 0.363712 0.821136 0.503613 11.00000 -1.50000 H28C 2 0.211994 0.844825 0.393333 11.00000 -1.50000 AFIX 0 C29 1 0.622873 0.999607 0.090952 11.00000 0.05125 0.02265 = 0.03586 0.00481 0.00277 -0.00488 AFIX 137 H29A 2 0.568757 1.011521 -0.005665 11.00000 -1.50000 H29B 2 0.732659 0.991179 0.088676 11.00000 -1.50000 H29C 2 0.610420 1.045749 0.154017 11.00000 -1.50000 AFIX 0 C30 1 0.544825 0.694307 0.063312 11.00000 0.05243 0.02254 = 0.03356 -0.00303 0.01671 -0.00121 AFIX 137 H30A 2 0.447697 0.674085 0.008680 11.00000 -1.50000 H30B 2 0.584402 0.654658 0.137970 11.00000 -1.50000 H30C 2 0.620226 0.701532 -0.000746 11.00000 -1.50000 AFIX 0 CL1 3 0.481433 0.683594 0.679476 11.00000 0.06771 0.05283 = 0.02742 0.00618 -0.01151 -0.02788 CL2 3 0.672712 0.572115 0.408654 11.00000 0.03107 0.04732 = 0.09965 0.03233 0.00913 0.00600 N1 4 0.266608 0.564546 0.393688 11.00000 0.02283 0.02107 = 0.02267 0.00075 0.00119 -0.00320 N2 4 0.369364 0.707821 0.292539 11.00000 0.02587 0.02002 = 0.02194 0.00412 0.00018 -0.00083 ZN1 5 0.467055 0.633147 0.464622 11.00000 0.02909 0.03081 = 0.03133 0.01047 -0.00878 -0.00852 HKLF 5 REM exp_173 in P21 #4 REM R1 = 0.0311 for 6672 Fo > 4sig(Fo) and 0.0338 for all 7253 data REM 323 parameters refined using 1 restraints END WGHT 0.0593 0.0000 REM Highest difference peak 0.655, deepest hole -0.394, 1-sigma level 0.056 Q1 1 0.4050 0.6363 0.5356 11.00000 0.05 0.66 Q2 1 0.6587 0.5896 0.4923 11.00000 0.05 0.59 Q3 1 0.3949 0.7047 0.6908 11.00000 0.05 0.47 Q4 1 -0.2654 0.3688 0.2466 11.00000 0.05 0.42 Q5 1 0.5651 0.6249 0.3900 11.00000 0.05 0.37 Q6 1 0.3135 0.4162 0.3569 11.00000 0.05 0.27 Q7 1 0.1709 0.4854 0.5150 11.00000 0.05 0.27 Q8 1 0.6767 0.6766 0.4903 11.00000 0.05 0.26 Q9 1 0.5683 0.5695 0.4582 11.00000 0.05 0.25 Q10 1 0.5015 0.9229 0.1826 11.00000 0.05 0.24 Q11 1 0.2552 0.4579 0.4404 11.00000 0.05 0.24 Q12 1 0.6199 0.6389 0.3342 11.00000 0.05 0.23 Q13 1 0.5803 0.8861 0.1315 11.00000 0.05 0.22 Q14 1 0.4230 0.8923 0.2648 11.00000 0.05 0.22 Q15 1 0.3525 0.8510 0.3434 11.00000 0.05 0.21 Q16 1 0.4221 0.8174 0.2684 11.00000 0.05 0.21 Q17 1 0.2687 0.3844 0.4713 11.00000 0.05 0.21 Q18 1 0.5599 0.8081 0.1179 11.00000 0.05 0.21 Q19 1 0.6270 0.5581 0.3823 11.00000 0.05 0.21 Q20 1 0.4633 0.7841 0.1824 11.00000 0.05 0.20 ; _shelx_res_checksum 22950 _shelx_hkl_file ; 0 20 0 5233.04 267.344 -2 0 -20 0 5233.04 267.344 1 1 20 0 9003.96 295.038 -2 0 -20 1 9003.96 295.038 1 2 20 0 14075.0 280.447 -2 0 -20 2 14075.0 280.447 1 0 19 0 64.5353 282.690 -2 0 -19 0 64.5353 282.690 1 1 19 0 5711.06 264.117 -2 0 -19 1 5711.06 264.117 1 2 19 0 853.091 384.426 -2 0 -19 2 853.091 384.426 1 0 -19 3 7432.44 289.800 1 0 -19 4 11043.3 247.493 1 0 18 0 65176.9 608.445 -2 0 -18 0 65176.9 608.445 1 -1 18 0 12801.9 362.286 -2 0 -18 -1 12801.9 362.286 1 0 -18 -2 6509.91 304.185 1 2 18 0 17712.3 531.626 -2 0 -18 2 17712.3 531.626 1 0 -18 3 459.152 343.141 1 0 -18 4 592.826 303.702 1 0 -18 5 2919.98 249.651 1 0 17 0 711.708 402.856 -2 0 -17 0 711.708 402.856 1 1 17 0 1831.79 359.898 -2 0 -17 1 1831.79 359.898 1 0 -17 -2 1480.99 337.238 1 2 17 0 2263.46 525.110 -2 0 -17 2 2263.46 525.110 1 0 -17 -3 10259.7 262.267 1 0 -17 4 15489.2 419.391 1 0 -17 5 6288.73 333.141 1 0 -17 6 3069.05 254.986 1 0 16 0 81326.8 1040.74 -2 0 -16 0 81326.8 1040.74 1 1 16 0 390.235 395.871 -2 0 -16 1 390.235 395.871 1 2 16 0 43979.7 750.178 -2 0 -16 2 43979.7 750.178 1 0 -16 3 3278.13 432.368 1 0 -16 4 1538.01 408.430 1 0 -16 5 1007.48 371.846 1 0 -16 6 578.096 310.111 1 0 -16 7 807.541 213.850 1 0 15 0 33.6798 429.515 -2 0 -15 0 33.6798 429.515 1 1 15 0 29049.5 770.224 -2 0 -15 1 29049.5 770.224 1 2 15 0 6775.47 632.420 -2 0 -15 2 6775.47 632.420 1 0 -15 3 17602.9 543.073 1 0 -15 4 8915.89 478.189 1 0 -15 5 2949.74 266.848 1 0 -15 6 1950.73 228.008 1 0 -15 7 5064.33 308.987 1 1 14 0 50225.3 868.644 -2 0 -14 1 50225.3 868.644 1 2 14 0 56156.9 814.788 -2 0 -14 2 56156.9 814.788 1 0 -14 3 10793.7 500.110 1 0 -14 4 437.118 460.936 1 0 -14 5 4720.35 306.815 1 0 -14 6 8066.65 286.248 1 0 -14 7 212.849 215.014 1 0 -14 8 964.790 229.077 1 0 13 0 206.732 927.310 -2 0 -13 0 206.732 927.310 1 -1 13 0 30966.8 1249.84 -2 0 -13 -1 30966.8 1249.84 1 0 -13 -2 28284.6 989.223 1 2 13 0 54808.2 775.434 -2 0 -13 2 54808.2 775.434 1 0 -13 3 16717.7 461.862 1 0 -13 4 6999.18 497.638 1 0 -13 5 4572.53 307.049 1 0 -13 6 16652.2 340.848 1 0 -13 7 9243.48 278.144 1 0 -13 8 4567.11 208.899 1 0 12 0 58797.2 1658.06 -2 0 -12 0 58797.2 1658.06 1 -1 12 0 46392.5 942.762 -2 0 -12 -1 46392.5 942.762 1 0 -12 -2 38348.7 1031.30 1 2 12 0 72262.1 772.210 -2 0 -12 2 72262.1 772.210 1 0 -12 -3 9886.57 390.003 1 0 -12 -4 13158.7 416.775 1 0 -12 5 17640.2 553.326 1 0 -12 6 1428.95 303.571 1 0 -12 7 2195.60 281.178 1 0 -12 8 979.958 232.959 1 0 11 0-131.397 793.326 -2 0 -11 0-131.397 793.326 1 -1 11 0 20374.5 726.224 -2 0 -11 -1 20374.5 726.224 1 0 -11 -2 21458.7 825.519 1 0 -11 3 6441.72 343.820 1 0 -11 -4 9329.41 392.961 1 0 -11 5 4998.12 472.873 1 0 -11 6 16975.4 365.557 1 0 -11 7 13493.1 335.101 1 0 -11 8 14232.0 309.018 1 0 10 0 15218.9 983.771 -2 0 -10 0 15218.9 983.771 1 -1 10 0 24268.1 673.170 -2 0 -10 -1 24268.1 673.170 1 0 -10 -2 63888.2 1141.51 1 0 -10 -3 24437.9 841.320 1 0 -10 -4 22745.1 421.464 1 0 -10 5 11009.7 472.182 1 0 -10 6 1571.98 307.746 1 0 -10 7 2468.37 306.676 1 0 -10 8 3345.89 284.321 1 0 -10 9 2172.22 354.796 1 0 9 0 254.921 555.107 -2 0 -9 0 254.921 555.107 1 -1 9 0 6568.35 553.615 -2 0 -9 -1 6568.35 553.615 1 0 -9 2 32994.2 605.928 1 0 -9 -3 8399.80 645.929 1 0 -9 -4 11125.3 619.621 1 0 -9 5 4640.01 422.158 1 0 -9 6 28161.2 401.676 1 0 -9 7 39816.0 446.850 1 0 -9 8 8087.55 330.812 1 0 -9 9 604.108 376.823 1 0 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739.419 -2 3 8 4 66787.9 739.419 1 3 8 5 46685.1 620.488 1 3 8 6 100.172 409.857 1 3 8 7 9466.71 474.442 1 3 8 8 1643.24 358.261 1 3 8 9 3763.93 284.445 1 -3 9 10 227.630 233.654 1 -3 9 9 1547.81 227.845 1 -3 9 8 1067.76 270.140 1 -3 9 7 12330.2 317.720 1 -3 9 6 1566.34 348.067 1 -3 9 5 2584.39 646.455 1 -3 9 4 1342.58 617.255 1 -3 9 3 10501.2 697.159 1 -3 9 2 10569.0 681.651 1 -3 9 1 234.000 488.849 1 4 -9 3 73633.0 781.487 -2 3 9 4 73633.0 781.487 1 3 9 5 11792.6 440.906 1 3 9 6 26459.8 534.614 1 3 9 7 10508.1 435.592 1 3 9 8 8161.85 374.034 1 3 9 9 1838.79 232.974 1 -3 10 9 668.381 279.974 1 -3 10 8 6702.86 382.134 1 -3 10 5 1733.54 773.396 1 -3 10 4 10852.9 795.281 1 -3 10 3 44992.4 1030.13 1 -3 10 2 57138.2 1087.98 1 -3 10 1 58872.8 1057.77 1 -3 10 0 7386.81 633.780 1 3 10 5 34680.3 534.721 1 3 10 6 6714.28 410.664 1 3 10 7 10993.5 386.632 1 3 10 8 508.078 272.249 1 -3 11 2 19648.8 808.103 1 -3 11 1 1428.35 583.271 1 -3 11 0 6827.87 651.120 1 3 11 6 19759.1 432.834 1 3 11 7 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-7 1 8368.64 433.353 2 8 -7 2 11989.0 451.019 2 8 -7 3 12425.1 399.133 2 8 -7 4 6670.50 333.742 2 8 -7 5 1571.34 233.266 2 8 -6 -4 11033.8 501.179 2 8 -6 -3 21945.0 574.548 2 8 -6 -2 15936.2 540.395 2 8 -6 -1 8159.14 476.701 2 8 -6 0 4347.34 462.129 2 8 -6 1 3222.79 396.842 2 8 -6 2 9443.45 457.900 2 8 -6 3 18970.9 467.652 2 8 -6 4 19544.9 422.435 2 8 -6 5 11318.2 301.519 2 8 -5 -4 6001.56 475.993 2 8 -5 -3 4135.15 469.647 2 8 -5 -2 12512.0 517.885 2 8 -5 -1 11245.3 523.192 2 8 -5 0 19338.3 527.500 2 8 -5 1 17714.8 546.074 2 8 -5 2 3744.94 417.797 2 8 -5 3 17658.7 474.114 2 8 -5 4 1810.45 361.470 2 8 -5 5 211.833 259.286 2 8 -5 6 158.054 182.595 2 8 -4 -4 8534.09 515.183 2 8 -4 -3 2854.38 486.658 2 8 -4 -2 164.822 452.909 2 8 -4 -1 3878.23 453.012 2 8 -4 0 16716.5 542.296 2 8 -4 1 396.413 440.672 2 8 -4 2 12240.5 488.668 2 8 -4 3 3799.47 406.741 2 8 -4 4 4882.69 388.761 2 8 -4 5 11389.5 348.530 2 8 -4 6 4568.99 218.226 2 8 -3 -4 5796.74 479.628 2 8 -3 -3 7128.79 504.323 2 8 -3 -2 5640.78 471.338 2 8 -3 -1 16778.8 552.956 2 8 -3 0 6589.09 454.596 2 8 -3 1 38591.2 637.274 2 8 -3 2 666.224 407.732 2 8 -3 3 4723.75 427.540 2 8 -3 4 7798.45 368.560 2 8 -3 5 10697.9 345.626 2 8 -3 6 3444.31 220.030 2 8 -2 -4 4012.56 510.367 2 8 -2 -3 621.003 462.643 2 8 -2 -2 1741.42 461.894 2 8 -2 -1 5467.22 455.737 2 8 -2 0 10420.5 482.278 2 8 -2 1 567.252 430.615 2 8 -2 2 6128.14 432.108 2 8 -2 3 2843.30 408.403 2 8 -2 4 11386.7 396.770 2 8 -2 5 813.733 296.241 2 8 -2 6 5638.23 232.166 2 8 -1 -4 14242.5 553.126 2 8 -1 -3 7898.87 511.687 2 8 -1 -2 3598.61 469.400 2 8 -1 -1 36517.6 640.898 2 8 -1 0 1890.58 419.906 2 8 -1 1 10751.1 468.739 2 8 -1 2 409.093 416.582 2 8 -1 3 2064.21 400.253 2 8 -1 4 4968.27 374.057 2 8 -1 5 4599.90 303.730 2 8 -1 6 2868.32 207.752 2 8 0 -4 7354.57 513.386 2 8 0 -3 741.544 424.298 2 8 0 -2 3336.57 454.916 2 8 0 -1 381.796 394.008 2 8 0 0 277.851 397.139 2 8 0 1 1518.42 410.887 2 8 0 2-47.9880 371.574 2 8 0 3 4167.91 395.516 2 8 0 4 15545.9 405.721 2 8 0 5 15066.8 337.993 2 8 0 6 9325.30 218.753 2 8 1 -4 14632.0 528.355 2 8 1 -3 8344.65 445.812 2 8 1 -2 3413.67 438.915 2 8 1 -1 34883.3 580.658 2 8 1 0 1066.86 396.517 2 8 1 1 9624.07 444.519 2 8 1 2 403.412 367.940 2 8 1 3 1812.34 361.996 2 8 1 4 5091.71 324.365 2 8 1 5 3715.02 256.927 2 8 2 -4 3970.13 459.265 2 8 2 -3 202.576 408.666 2 8 2 -2 1436.33 411.076 2 8 2 -1 6082.33 412.938 2 8 2 0 9862.86 421.222 2 8 2 1 651.487 354.182 2 8 2 2 5646.23 383.148 2 8 2 3 3107.06 330.597 2 8 3 -4 6561.50 427.870 2 8 3 -3 7095.17 429.636 2 8 3 -2 5158.73 401.095 2 8 3 -1 15538.7 453.315 2 8 3 0 5700.72 518.670 2 8 3 1 39705.6 681.033 2 8 3 2 764.653 466.939 2 8 4 -4 8169.03 411.128 2 8 4 -3 3073.26 444.493 2 8 4 -2 524.779 389.889 2 8 4 -1 3734.92 510.588 2 8 4 0 18211.9 590.459 2 8 4 1 485.472 486.911 2 8 4 2 13096.2 513.702 2 8 4 3 3349.93 433.898 2 8 5 -4 4970.31 469.886 2 8 5 -3 5871.49 498.043 2 8 5 -2 12394.1 489.138 2 8 5 -1 10689.0 550.010 2 8 5 0 20227.6 591.541 2 8 5 1 17287.6 569.265 2 8 5 2 3928.76 461.629 2 8 5 3 16492.2 499.617 2 8 6 -4 11272.4 514.184 2 8 6 -3 23464.1 581.720 2 8 6 -2 15059.3 492.254 2 8 6 -1 8374.78 325.849 2 8 6 0 4194.88 514.621 2 8 6 1 3912.91 500.897 2 8 6 2 10422.9 506.854 2 8 6 3 19672.9 488.460 2 8 6 4 19567.9 416.866 2 8 7 -5 1561.80 428.237 2 8 7 -4 3607.54 451.684 2 8 7 -3 13486.4 507.557 2 8 7 -2 7625.45 321.292 2 8 7 -1 25951.4 387.268 2 8 7 0 12680.1 539.566 2 8 7 1 8201.87 504.392 2 8 7 2 11597.9 497.459 2 8 7 3 11486.7 431.136 2 8 7 4 6369.57 336.731 2 8 8 -5 1525.50 420.223 2 8 8 -4 3879.95 421.572 2 8 8 -3 24492.4 564.432 2 8 8 -2 17572.9 344.830 2 8 8 -1 3590.35 297.704 2 8 8 0 1164.76 440.952 2 8 8 1 7349.01 472.212 2 8 8 2 1879.85 414.254 2 8 8 3 11509.8 425.800 2 8 8 4 8750.05 324.367 2 8 9 -5 160.910 376.211 2 8 9 -4 582.145 419.545 2 8 9 -3 9804.95 452.032 2 8 9 -2 4779.07 414.296 2 8 9 -1 3506.18 278.134 2 8 9 0 10612.3 471.733 2 8 9 1 9842.77 455.646 2 8 9 2 17961.8 482.443 2 8 9 3 12282.8 397.674 2 8 9 4 761.619 239.849 2 -8 10 5 657.657 223.009 2 8 10 -4 2623.87 388.176 2 8 10 -3 2974.77 381.036 2 8 10 -2 6322.76 392.889 2 8 10 -1 14323.7 300.029 2 8 10 0 127.107 368.899 2 8 10 1 1034.23 385.060 2 8 10 2 3234.61 356.541 2 8 10 3 3402.43 316.411 2 -8 11 5 34.5206 183.377 2 -8 11 4 2700.42 207.045 2 -8 11 3 4213.81 212.347 2 8 11 -2 1333.42 354.263 2 8 11 -1 1654.60 223.483 2 8 11 0 4298.76 367.614 2 8 11 1 20796.1 424.133 2 8 11 2 4280.95 328.361 2 8 11 3 7672.37 279.806 2 -8 12 4 2314.57 158.769 2 8 12 -3 4279.19 318.115 2 8 12 -2 3778.29 308.578 2 8 12 -1 45.3324 268.005 2 8 12 0 1682.89 275.609 2 8 12 1 550.321 281.370 2 8 12 2 5007.07 259.639 2 8 13 -4 11579.6 269.317 2 8 13 -3 4605.26 271.306 2 8 13 -2 2371.21 261.867 2 8 13 -1 2361.65 226.778 2 8 13 1 11730.2 253.040 2 9 -10 -3 221.501 215.316 2 9 -10 -2 1673.29 241.588 2 9 -10 -1 4173.56 255.386 2 9 -10 0 1192.40 220.683 2 9 -10 1 916.999 194.999 2 9 -9 -4 2161.03 261.232 2 9 -9 -3 944.577 281.719 2 9 -9 -2 4392.58 302.854 2 9 -9 -1 609.274 291.695 2 9 -9 0 1197.47 272.736 2 9 -9 1 2639.50 260.874 2 9 -9 2 13251.7 262.372 2 9 -8 -4 973.382 308.245 2 9 -8 -3 214.079 207.793 2 9 -8 -2 6633.81 370.425 2 9 -8 -1 5664.85 357.772 2 9 -8 0 144.681 320.210 2 9 -8 1 377.462 283.601 2 9 -8 2 148.892 255.674 2 9 -8 3 700.773 202.185 2 9 -7 -4 4763.92 377.013 2 9 -7 -3 1609.03 349.035 2 9 -7 -2 14203.4 448.261 2 9 -7 -1 11437.0 420.415 2 9 -7 0 5756.04 392.461 2 9 -7 1 3312.31 337.501 2 9 -7 2 9186.64 330.356 2 9 -7 3 2334.22 245.307 2 9 -6 -4 5067.11 400.954 2 9 -6 -3 9469.99 429.482 2 9 -6 -2 21507.1 517.905 2 9 -6 -1 4598.42 410.224 2 9 -6 0 1866.72 392.324 2 9 -6 1 550.644 331.312 2 9 -6 2 5366.93 340.427 2 9 -6 3 3932.62 288.071 2 9 -6 4 5095.77 212.065 2 9 -5 -4 1817.38 384.835 2 9 -5 -3 3347.12 421.776 2 9 -5 -2 10326.0 479.501 2 9 -5 -1 2172.85 408.473 2 9 -5 0 1253.51 392.513 2 9 -5 1 1371.69 372.450 2 9 -5 2 12571.4 405.276 2 9 -5 3 8268.80 338.625 2 9 -5 4 1000.14 220.356 2 9 -4 -4 4924.92 448.733 2 9 -4 -3 7242.04 452.826 2 9 -4 -2 1725.95 436.681 2 9 -4 -1 9492.73 461.369 2 9 -4 0 1291.43 418.702 2 9 -4 1 1143.68 379.765 2 9 -4 2 2442.75 364.968 2 9 -4 3 13028.2 370.008 2 9 -4 4 10440.0 286.220 2 9 -3 -4 4204.86 413.526 2 9 -3 -3 19116.8 515.863 2 9 -3 -2 10357.8 504.928 2 9 -3 -1 8671.19 456.446 2 9 -3 0 22860.5 523.767 2 9 -3 1 2805.54 404.648 2 9 -3 2 2624.72 334.884 2 9 -3 3 1308.35 297.952 2 9 -3 4 1381.72 242.514 2 9 -2 -4 10768.4 497.454 2 9 -2 -3 4755.62 454.911 2 9 -2 -2 261.126 397.566 2 9 -2 -1 1287.27 417.796 2 9 -2 0 453.482 419.062 2 9 -2 1 9163.15 427.955 2 9 -2 2 9739.78 405.055 2 9 -2 3 8187.66 348.845 2 9 -2 4 12731.4 298.212 2 9 -1 -4 1717.55 430.544 2 9 -1 -3 4858.71 451.527 2 9 -1 -2 36880.7 607.303 2 9 -1 -1 2902.81 417.470 2 9 -1 0 36749.3 591.186 2 9 -1 1 5458.16 404.391 2 9 -1 2 771.440 336.684 2 9 -1 3 53.9269 292.391 2 9 -1 4 435.498 227.674 2 9 0 -4 2025.24 415.384 2 9 0 -3 298.398 411.816 2 9 0 -2 554.926 417.322 2 9 0 -1 4087.85 425.332 2 9 0 0 5465.49 403.122 2 9 0 1 11568.5 418.720 2 9 0 2 16565.3 402.182 2 9 0 3 11371.6 329.887 2 9 0 4 7860.04 243.000 2 9 1 -4 2026.91 390.961 2 9 1 -3 4554.02 412.603 2 9 1 -2 35501.7 578.508 2 9 1 -1 2775.44 382.840 2 9 1 0 35589.1 531.793 2 9 1 2 788.942 297.601 2 9 1 3 124.952 248.717 2 9 2 -4 9416.62 413.584 2 9 2 -3 4721.93 389.807 2 9 2 -2 137.698 364.612 2 9 2 -1 892.836 341.209 2 9 2 0 417.602 325.656 2 9 2 1 9216.32 353.075 2 9 3 -4 4312.36 360.016 2 9 3 -3 16763.7 423.348 2 -9 10 4 188.593 176.597 2 10 -8 -3 320.097 190.598 2 10 -8 -2 687.414 203.036 2 10 -8 -1 2539.61 211.078 2 10 -8 0 515.415 176.223 2 10 -7 -3 1098.40 152.878 2 10 -7 -2 305.227 154.989 2 10 -7 -1 1138.18 250.835 2 10 -7 0 5815.89 247.163 2 10 -7 1 4102.57 202.765 2 10 -6 -3 1742.28 188.062 2 10 -6 -2 2001.28 295.856 2 10 -6 -1 4077.02 283.148 2 10 -6 0 306.759 259.926 2 10 -6 1 2215.36 233.404 2 10 -5 -3 7915.46 327.394 2 10 -5 -2 21608.1 408.359 2 10 -5 -1 5078.61 333.225 2 10 -5 0 4081.39 297.104 2 10 -5 1 11295.8 299.428 2 10 -5 2 1791.72 199.069 2 10 -4 -3 2968.16 324.201 2 10 -4 -2 2452.99 344.220 2 10 -4 -1 149.820 319.834 2 10 -4 0 938.535 293.115 2 10 -4 1 4590.48 293.675 2 10 -4 2 2294.52 215.956 2 10 -3 -3 7702.58 353.759 2 10 -3 -2 1006.90 332.294 2 10 -3 -1 13495.6 391.936 2 10 -3 0 15187.8 378.087 2 10 -3 1 5233.94 291.086 2 10 -3 2 2010.14 224.760 2 10 -2 -3 248.684 327.839 2 10 -2 -2 5467.30 369.074 2 10 -2 -1 757.079 321.328 2 10 -2 0 1240.56 302.478 2 10 -2 1 4704.33 285.206 2 10 -2 2 7311.59 247.663 2 10 -1 -3 3498.02 349.425 2 10 -1 -2 621.135 329.083 2 10 -1 -1 41735.4 492.391 2 10 -1 0 6949.43 328.822 2 10 -1 1 5538.72 280.729 2 10 -1 2 3060.41 216.787 2 10 0 -3 41.3042 305.918 2 10 0 -2 1896.38 320.541 2 10 0 -1 329.532 291.411 2 10 0 1 2765.03 248.264 2 10 0 2 7250.70 218.873 2 10 1 -3 3524.55 302.680 2 10 1 -2 260.640 284.605 2 10 1 -1 40558.7 440.489 2 10 1 0 6867.99 274.132 2 10 2 -3 565.531 253.296 2 10 2 -2 5073.19 273.528 2 11 -2 -3 1676.07 171.361 2 11 0 -3 3712.22 186.277 2 ; _shelx_hkl_checksum 31602 #END Tags that were not found in dictionaries loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -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 C1 C 0.1913(4) 0.5951(2) 0.2791(4) 0.0229(7) Uani 1 1 d . . C2 C 0.0529(4) 0.5707(2) 0.1796(4) 0.0252(7) Uani 1 1 d . . C3 C -0.0512(4) 0.5072(2) 0.1748(4) 0.0315(8) Uani 1 1 d . . H3 H -0.0415 0.4671 0.2481 0.038 Uiso 1 1 calc R U C4 C -0.1733(5) 0.5037(3) 0.0568(5) 0.0386(10) Uani 1 1 d . . H4 H -0.2447 0.4598 0.0511 0.046 Uiso 1 1 calc R U C5 C -0.1922(4) 0.5619(3) -0.0501(5) 0.0357(9) Uani 1 1 d . . H5 H -0.2753 0.5569 -0.1275 0.043 Uiso 1 1 calc R U C6 C -0.0890(4) 0.6292(3) -0.0458(3) 0.0284(7) Uani 1 1 d . . C7 C 0.0327(3) 0.6310(3) 0.0709(3) 0.0238(6) Uani 1 1 d . . C8 C -0.0968(4) 0.6945(3) -0.1439(4) 0.0340(9) Uani 1 1 d . . H8 H -0.1779 0.6961 -0.2237 0.041 Uiso 1 1 calc R U C9 C 0.0112(5) 0.7556(3) -0.1254(4) 0.0365(9) Uani 1 1 d . . H9 H 0.0035 0.7986 -0.1936 0.044 Uiso 1 1 calc R U C10 C 0.1346(4) 0.7569(3) -0.0076(4) 0.0321(8) Uani 1 1 d . . H10 H 0.2083 0.8000 0.0035 0.039 Uiso 1 1 calc R U C11 C 0.1438(4) 0.6942(2) 0.0895(4) 0.0241(7) Uani 1 1 d . . C12 C 0.2498(4) 0.6742(2) 0.2222(4) 0.0226(7) Uani 1 1 d . . C13 C 0.2177(4) 0.4896(2) 0.4538(4) 0.0224(7) Uani 1 1 d . . C14 C 0.1319(4) 0.4954(2) 0.5640(4) 0.0243(7) Uani 1 1 d . . C15 C 0.0940(4) 0.4226(3) 0.6262(4) 0.0277(8) Uani 1 1 d . . H15 H 0.0349 0.4249 0.7012 0.033 Uiso 1 1 calc R U C16 C 0.1401(4) 0.3462(2) 0.5817(4) 0.0273(8) Uani 1 1 d . . C17 C 0.2250(4) 0.3440(2) 0.4716(4) 0.0261(7) Uani 1 1 d . . H17 H 0.2572 0.2925 0.4405 0.031 Uiso 1 1 calc R U C18 C 0.2645(4) 0.4147(2) 0.4053(4) 0.0250(8) Uani 1 1 d . . C19 C 0.0804(5) 0.5772(3) 0.6129(4) 0.0331(8) Uani 1 1 d . . H19A H -0.0008 0.5996 0.5398 0.050 Uiso 1 1 calc R U H19B H 0.1681 0.6150 0.6283 0.050 Uiso 1 1 calc R U H19C H 0.0404 0.5701 0.7024 0.050 Uiso 1 1 calc R U C20 C 0.0984(5) 0.2686(3) 0.6534(5) 0.0375(9) Uani 1 1 d . . H20A H 0.0044 0.2452 0.5983 0.056 Uiso 1 1 calc R U H20B H 0.0810 0.2813 0.7503 0.056 Uiso 1 1 calc R U H20C H 0.1828 0.2290 0.6582 0.056 Uiso 1 1 calc R U C21 C 0.3535(6) 0.4099(3) 0.2827(4) 0.0378(10) Uani 1 1 d . . H21A H 0.2848 0.4228 0.1932 0.057 Uiso 1 1 calc R U H21B H 0.3949 0.3545 0.2774 0.057 Uiso 1 1 calc R U H21C H 0.4386 0.4494 0.2981 0.057 Uiso 1 1 calc R U C22 C 0.4322(4) 0.7812(2) 0.2413(4) 0.0229(7) Uani 1 1 d . . C23 C 0.4097(4) 0.8558(2) 0.3078(4) 0.0233(7) Uani 1 1 d . . C24 C 0.4726(4) 0.9258(2) 0.2565(4) 0.0259(7) Uani 1 1 d . . H24 H 0.4572 0.9771 0.2990 0.031 Uiso 1 1 calc R U C25 C 0.5564(4) 0.9233(2) 0.1461(4) 0.0273(8) Uani 1 1 d . . C26 C 0.5781(5) 0.8472(2) 0.0853(4) 0.0278(8) Uani 1 1 d . . H26 H 0.6364 0.8445 0.0098 0.033 Uiso 1 1 calc R U C27 C 0.5173(4) 0.7754(2) 0.1311(4) 0.0254(7) Uani 1 1 d . . C28 C 0.3196(5) 0.8596(3) 0.4286(5) 0.0335(9) Uani 1 1 d . . H28A H 0.3242 0.9153 0.4675 0.050 Uiso 1 1 calc R U H28B H 0.3637 0.8211 0.5036 0.050 Uiso 1 1 calc R U H28C H 0.2120 0.8448 0.3933 0.050 Uiso 1 1 calc R U C29 C 0.6229(5) 0.9996(3) 0.0910(4) 0.0371(9) Uani 1 1 d . . H29A H 0.5688 1.0115 -0.0057 0.056 Uiso 1 1 calc R U H29B H 0.7327 0.9912 0.0887 0.056 Uiso 1 1 calc R U H29C H 0.6104 1.0457 0.1540 0.056 Uiso 1 1 calc R U C30 C 0.5448(5) 0.6943(3) 0.0633(4) 0.0351(8) Uani 1 1 d . . H30A H 0.4477 0.6741 0.0087 0.053 Uiso 1 1 calc R U H30B H 0.5844 0.6547 0.1380 0.053 Uiso 1 1 calc R U H30C H 0.6202 0.7015 -0.0007 0.053 Uiso 1 1 calc R U Cl1 Cl 0.48143(14) 0.68359(8) 0.67948(10) 0.0516(3) Uani 1 1 d . . Cl2 Cl 0.67271(12) 0.57212(8) 0.40865(17) 0.0596(4) Uani 1 1 d . . N1 N 0.2666(3) 0.56455(19) 0.3937(3) 0.0225(6) Uani 1 1 d . . N2 N 0.3694(3) 0.70782(18) 0.2925(3) 0.0231(6) Uani 1 1 d . . Zn1 Zn 0.46706(5) 0.63315(3) 0.46462(5) 0.03200(14) 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 C1 0.0214(15) 0.0214(17) 0.0256(16) -0.0005(13) 0.0029(14) 0.0012(12) C2 0.0249(16) 0.0196(17) 0.0295(17) -0.0024(14) -0.0002(13) 0.0028(14) C3 0.0291(18) 0.024(2) 0.038(2) 0.0006(16) -0.0028(16) -0.0021(15) C4 0.0294(19) 0.027(2) 0.054(2) -0.0056(18) -0.0079(18) -0.0033(16) C5 0.0284(18) 0.033(2) 0.040(2) -0.0078(17) -0.0094(16) 0.0033(16) C6 0.0251(14) 0.0298(18) 0.0273(15) -0.0069(17) -0.0041(12) 0.0058(18) C7 0.0217(13) 0.0246(16) 0.0240(14) -0.0028(17) 0.0008(12) 0.0024(16) C8 0.0291(18) 0.039(2) 0.0300(18) -0.0001(16) -0.0068(15) 0.0085(17) C9 0.039(2) 0.038(2) 0.0294(18) 0.0087(16) -0.0053(16) 0.0038(17) C10 0.0311(18) 0.030(2) 0.0320(18) 0.0051(15) -0.0045(15) 0.0009(16) C11 0.0257(16) 0.0227(18) 0.0232(16) -0.0028(13) 0.0026(13) 0.0009(14) C12 0.0252(16) 0.0197(17) 0.0227(15) -0.0015(13) 0.0033(13) 0.0016(13) C13 0.0219(15) 0.0188(18) 0.0240(15) 0.0022(13) -0.0037(13) -0.0029(13) C14 0.0216(15) 0.0220(19) 0.0282(16) -0.0018(14) 0.0009(14) -0.0025(13) C15 0.0248(17) 0.028(2) 0.0314(18) -0.0002(15) 0.0086(14) -0.0019(14) C16 0.0267(16) 0.021(2) 0.0316(18) 0.0020(14) -0.0020(15) -0.0042(14) C17 0.0282(17) 0.0183(18) 0.0293(17) -0.0023(14) -0.0023(14) 0.0008(14) C18 0.0263(17) 0.0241(19) 0.0238(16) -0.0007(14) 0.0017(14) -0.0004(15) C19 0.0380(19) 0.0220(19) 0.041(2) -0.0004(16) 0.0110(17) 0.0023(16) C20 0.035(2) 0.026(2) 0.052(2) 0.0059(18) 0.0102(19) -0.0042(16) C21 0.046(2) 0.037(2) 0.033(2) 0.0013(18) 0.0145(19) 0.007(2) C22 0.0242(16) 0.0194(18) 0.0227(15) 0.0033(13) -0.0032(13) -0.0022(13) C23 0.0216(16) 0.0208(17) 0.0255(16) -0.0008(14) -0.0023(14) 0.0019(13) C24 0.0296(17) 0.0173(17) 0.0264(16) -0.0017(13) -0.0079(14) 0.0018(13) C25 0.0296(18) 0.022(2) 0.0273(17) 0.0047(14) -0.0033(14) -0.0032(15) C26 0.0360(18) 0.0231(19) 0.0244(16) 0.0035(14) 0.0053(15) -0.0011(15) C27 0.0300(17) 0.0199(17) 0.0253(16) 0.0000(13) 0.0015(14) 0.0003(14) C28 0.036(2) 0.027(2) 0.038(2) -0.0052(17) 0.0085(18) -0.0002(17) C29 0.051(2) 0.023(2) 0.036(2) 0.0048(16) 0.0028(19) -0.0049(18) C30 0.052(2) 0.0225(19) 0.0336(19) -0.0030(15) 0.0167(18) -0.0012(18) Cl1 0.0677(7) 0.0528(7) 0.0274(5) 0.0062(4) -0.0115(5) -0.0279(6) Cl2 0.0311(5) 0.0473(7) 0.0996(10) 0.0323(7) 0.0091(6) 0.0060(5) N1 0.0228(13) 0.0211(15) 0.0227(13) 0.0008(11) 0.0012(11) -0.0032(11) N2 0.0259(14) 0.0200(15) 0.0219(13) 0.0041(11) 0.0002(12) -0.0008(11) Zn1 0.0291(2) 0.0308(3) 0.0313(2) 0.0105(2) -0.00878(17) -0.0085(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' Cl Cl 0.3639 0.7018 '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_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle N1 C1 C2 134.5(4) N1 C1 C12 118.4(3) C2 C1 C12 107.2(3) C3 C2 C7 119.8(3) C3 C2 C1 134.5(4) C7 C2 C1 105.7(3) C2 C3 C4 117.9(4) C5 C4 C3 122.5(4) C4 C5 C6 120.9(3) C7 C6 C8 116.8(4) C7 C6 C5 115.9(4) C8 C6 C5 127.2(3) C6 C7 C11 122.2(4) C6 C7 C2 123.1(4) C11 C7 C2 114.7(3) C9 C8 C6 120.7(3) C8 C9 C10 122.3(4) C11 C10 C9 118.0(4) C10 C11 C7 120.0(3) C10 C11 C12 134.3(4) C7 C11 C12 105.7(3) N2 C12 C11 134.6(4) N2 C12 C1 118.6(3) C11 C12 C1 106.8(3) C18 C13 C14 122.4(3) C18 C13 N1 119.2(3) C14 C13 N1 118.3(3) C13 C14 C15 117.4(3) C13 C14 C19 121.3(3) C15 C14 C19 121.3(3) C14 C15 C16 122.0(3) C17 C16 C15 118.2(3) C17 C16 C20 121.4(4) C15 C16 C20 120.4(4) C16 C17 C18 122.0(3) C17 C18 C13 118.0(3) C17 C18 C21 120.6(4) C13 C18 C21 121.4(3) C27 C22 C23 122.3(3) C27 C22 N2 119.0(3) C23 C22 N2 118.7(3) C24 C23 C22 117.4(3) C24 C23 C28 121.7(4) C22 C23 C28 120.9(3) C25 C24 C23 122.4(3) C24 C25 C26 117.9(3) C24 C25 C29 121.8(4) C26 C25 C29 120.2(3) C27 C26 C25 122.3(4) C22 C27 C26 117.6(3) C22 C27 C30 121.8(3) C26 C27 C30 120.6(3) C1 N1 C13 121.4(3) C1 N1 Zn1 110.7(2) C13 N1 Zn1 127.8(2) C12 N2 C22 120.9(3) C12 N2 Zn1 110.6(2) C22 N2 Zn1 128.0(2) N1 Zn1 N2 81.26(12) N1 Zn1 Cl1 114.46(8) N2 Zn1 Cl1 117.36(9) N1 Zn1 Cl2 111.12(9) N2 Zn1 Cl2 108.61(9) Cl1 Zn1 Cl2 118.28(6) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance C1 N1 1.277(5) C1 C2 1.466(5) C1 C12 1.523(5) C2 C3 1.380(5) C2 C7 1.416(5) C3 C4 1.417(5) C4 C5 1.379(7) C5 C6 1.422(6) C6 C7 1.407(4) C6 C8 1.410(6) C7 C11 1.413(5) C8 C9 1.369(6) C9 C10 1.423(5) C10 C11 1.371(5) C11 C12 1.473(5) C12 N2 1.273(5) C13 C18 1.393(5) C13 C14 1.393(5) C13 N1 1.445(4) C14 C15 1.393(5) C14 C19 1.508(5) C15 C16 1.399(6) C16 C17 1.384(5) C16 C20 1.512(5) C17 C18 1.388(5) C18 C21 1.510(6) C22 C27 1.389(5) C22 C23 1.401(5) C22 N2 1.438(4) C23 C24 1.393(5) C23 C28 1.502(6) C24 C25 1.381(6) C25 C26 1.396(6) C25 C29 1.507(5) C26 C27 1.389(5) C27 C30 1.509(5) Cl1 Zn1 2.1848(12) Cl2 Zn1 2.2082(14) N1 Zn1 2.103(3) N2 Zn1 2.104(3)