#------------------------------------------------------------------------------ #$Date: 2024-02-04 13:40:33 +0200 (Sun, 04 Feb 2024) $ #$Revision: 289453 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/78/7247847.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_7247847 loop_ _publ_author_name 'Li, Haitao' 'Guo, Zhenwei' 'Liu, Tie' 'Xin, Lianxin' 'Guo, Fang' _publ_section_title ; Solid-state reaction among [CoCl4]2−, [CuCl4]2− and [CuCl4(H2O)]2− ions through transmetalation and liquid-assisted grinding ; _journal_issue 3 _journal_name_full CrystEngComm _journal_page_first 381 _journal_page_last 387 _journal_paper_doi 10.1039/D3CE01038D _journal_volume 26 _journal_year 2024 _chemical_formula_moiety '2(Cl4 Zn), C14 H22 N4, 2(H2 O)' _chemical_formula_sum 'C14 H26 Cl8 N4 O2 Zn2' _chemical_formula_weight 696.73 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _atom_sites_solution_hydrogens mixed _audit_creation_method SHELXL-2018/3 _audit_update_record ; 2023-11-17 deposited with the CCDC. 2023-12-06 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 92.659(2) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 8.9266(8) _cell_length_b 14.2573(12) _cell_length_c 10.4071(9) _cell_measurement_reflns_used 8553 _cell_measurement_temperature 298(2) _cell_measurement_theta_max 28.319 _cell_measurement_theta_min 3.078 _cell_volume 1323.1(2) _computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _diffrn_ambient_temperature 298(2) _diffrn_measured_fraction_theta_full 0.967 _diffrn_measured_fraction_theta_max 0.967 _diffrn_measurement_device_type 'CCD area detector' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0331 _diffrn_reflns_av_unetI/netI 0.0363 _diffrn_reflns_Laue_measured_fraction_full 0.967 _diffrn_reflns_Laue_measured_fraction_max 0.967 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_number 7723 _diffrn_reflns_point_group_measured_fraction_full 0.967 _diffrn_reflns_point_group_measured_fraction_max 0.967 _diffrn_reflns_theta_full 24.998 _diffrn_reflns_theta_max 24.998 _diffrn_reflns_theta_min 3.078 _exptl_absorpt_coefficient_mu 2.640 _exptl_absorpt_correction_T_max 0.7457 _exptl_absorpt_correction_T_min 0.4382 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS 2014/5' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.749 _exptl_crystal_description plate _exptl_crystal_F_000 700 _exptl_crystal_size_max 0.89 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.11 _refine_diff_density_max 0.579 _refine_diff_density_min -0.554 _refine_diff_density_rms 0.110 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.056 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 151 _refine_ls_number_reflns 2250 _refine_ls_number_restraints 4 _refine_ls_restrained_S_all 1.055 _refine_ls_R_factor_all 0.0524 _refine_ls_R_factor_gt 0.0489 _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^)+(0.0624P)^2^+5.4708P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1358 _refine_ls_wR_factor_ref 0.1396 _reflns_Friedel_coverage 0.000 _reflns_number_gt 2077 _reflns_number_total 2250 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d3ce01038d2.cif _cod_data_source_block shelx _cod_depositor_comments 'Adding full bibliography for 7247846--7247849.cif.' _cod_original_sg_symbol_H-M 'P 21/n' _cod_database_code 7247847 _shelx_shelxl_version_number 2018/3 _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 0.628 _shelx_estimated_absorpt_t_max 0.748 _shelx_res_file ; TITL 20170922_2a_0m_a.res in P2(1)/n shelx.res created by SHELXL-2018/3 at 15:02:41 on 17-Nov-2023 CELL 0.71076 8.9266 14.2573 10.4071 90.000 92.659 90.000 ZERR 2.00 0.0008 0.0012 0.0009 0.000 0.002 0.000 LATT 1 SYMM 1/2 - X, 1/2 + Y, 1/2 - Z SFAC C H CL N O ZN UNIT 28 52 16 8 4 4 MERG 2 OMIT -3.00 50.00 DANG 2.58 0.001 H1d H1a DELU 0.001 0.001 H1d H1b DELU 0.001 0.001 H1a H1d DELU 0.0001 0.0001 H1d H1a DFIX 0.89 0.0.005 O1 H1E O1 H1F SUMP 1.0 0.001 1.0 2 1.0 3 1.0 4 FMAP 2 PLAN 99 ACTA BOND $H LIST 4 L.S. 50 TEMP 24.85 WGHT 0.062400 5.470800 FVAR 0.82831 0.29231 0.26321 0.44447 ZN1 6 0.490259 0.753142 0.836192 11.00000 0.03482 0.02559 = 0.03042 0.00016 -0.00208 0.00355 CL1 3 0.340534 0.755552 0.647512 11.00000 0.03527 0.03904 = 0.03251 -0.00715 -0.00706 0.00925 CL2 3 0.645579 0.629947 0.809322 11.00000 0.05264 0.04818 = 0.03923 -0.00250 -0.00662 0.02610 CL3 3 0.344881 0.725567 1.002412 11.00000 0.05556 0.05325 = 0.03953 0.00909 0.01237 0.01133 CL4 3 0.604035 0.893769 0.839783 11.00000 0.04415 0.03632 = 0.07122 0.00500 -0.02297 -0.01037 N1 4 0.865488 0.512545 0.131943 11.00000 0.03249 0.03573 = 0.02714 -0.00791 0.00202 -0.00034 AFIX 23 H1A 2 0.904687 0.468562 0.184046 11.00000 -1.20000 H1B 2 0.900601 0.567750 0.159582 11.00000 -1.20000 AFIX 0 N2 4 0.563489 0.618744 0.495281 11.00000 0.04412 0.03872 = 0.03349 -0.00893 0.01063 -0.00665 AFIX 43 H2 2 0.536672 0.642054 0.566884 11.00000 -1.20000 AFIX 6 O1 5 0.964557 0.355514 0.262352 11.00000 0.07362 0.05689 = 0.08490 0.01599 -0.00868 0.01322 H1D 2 0.933657 0.316085 0.316380 11.00000 -1.50000 AFIX 0 C2 1 0.679499 0.560323 0.496223 11.00000 0.04221 0.03769 = 0.02942 0.00000 0.00502 0.00120 AFIX 43 H2A 2 0.728948 0.544574 0.573855 11.00000 -1.20000 AFIX 0 C7 1 0.915989 0.495984 0.000861 11.00000 0.03928 0.05012 = 0.02197 -0.00585 -0.00057 0.00077 AFIX 23 H7A 2 0.869880 0.541569 -0.057776 11.00000 -1.20000 H7B 2 0.885032 0.433914 -0.027813 11.00000 -1.20000 AFIX 0 C5 1 0.652142 0.547225 0.269306 11.00000 0.02806 0.02828 = 0.03364 -0.00196 0.00264 -0.00466 C4 1 0.726830 0.523109 0.383737 11.00000 0.03693 0.03255 = 0.03417 0.00105 0.00095 0.00297 AFIX 43 H4 2 0.808036 0.482219 0.384415 11.00000 -1.20000 AFIX 0 C3 1 0.528750 0.607313 0.271436 11.00000 0.02815 0.04383 = 0.04024 -0.00137 0.00178 0.00358 AFIX 43 H3 2 0.475607 0.623220 0.195582 11.00000 -1.20000 AFIX 0 C6 1 0.701090 0.511892 0.140694 11.00000 0.03201 0.04927 = 0.03225 -0.00711 0.00106 -0.00641 AFIX 23 H6A 2 0.664400 0.448431 0.127374 11.00000 -1.20000 H6B 2 0.656487 0.550918 0.072826 11.00000 -1.20000 AFIX 0 C1 1 0.487274 0.642400 0.386793 11.00000 0.03261 0.04029 = 0.06078 -0.00589 0.00528 0.00591 AFIX 43 H1 2 0.405755 0.682844 0.389635 11.00000 -1.20000 AFIX 0 PART 1 H1C 2 1.066890 0.366138 0.349570 21.00000 -1.50000 PART 2 H1F 2 1.052137 0.379708 0.289999 31.00000 -1.50000 PART 3 H1E 2 1.059366 0.337748 0.277172 41.00000 -1.50000 HKLF 4 REM 20170922_2a_0m_a.res in P2(1)/n REM wR2 = 0.1396, GooF = S = 1.056, Restrained GooF = 1.055 for all data REM R1 = 0.0489 for 2077 Fo > 4sig(Fo) and 0.0524 for all 2250 data REM 151 parameters refined using 4 restraints END WGHT 0.0624 5.4708 REM Highest difference peak 0.579, deepest hole -0.554, 1-sigma level 0.110 Q1 1 0.4889 0.7592 0.9866 11.00000 0.05 0.58 Q2 1 0.9127 0.3867 0.0065 11.00000 0.05 0.55 Q3 1 0.6298 0.4827 0.3723 11.00000 0.05 0.54 Q4 1 0.5788 0.4983 0.4977 11.00000 0.05 0.54 Q5 1 0.8109 0.4551 -0.0222 11.00000 0.05 0.48 Q6 1 0.5851 0.7770 0.9217 11.00000 0.05 0.47 Q7 1 0.3490 0.7879 0.9982 11.00000 0.05 0.45 Q8 1 0.6186 0.7560 0.8171 11.00000 0.05 0.41 Q9 1 0.2786 0.7222 0.9245 11.00000 0.05 0.40 Q10 1 0.3078 0.7528 0.4141 11.00000 0.05 0.39 Q11 1 0.9892 0.3560 0.1043 11.00000 0.05 0.38 Q12 1 0.8329 0.4541 0.2309 11.00000 0.05 0.37 Q13 1 0.3828 0.7581 0.7241 11.00000 0.05 0.36 Q14 1 0.3259 0.7481 0.8244 11.00000 0.05 0.34 Q15 1 0.4402 0.8370 0.5744 11.00000 0.05 0.34 Q16 1 0.3668 0.7536 0.8534 11.00000 0.05 0.33 Q17 1 0.5438 0.7055 0.8077 11.00000 0.05 0.33 Q18 1 0.6501 0.6110 0.8789 11.00000 0.05 0.32 Q19 1 0.4360 0.7527 0.6197 11.00000 0.05 0.32 Q20 1 0.9206 0.3044 0.0550 11.00000 0.05 0.32 Q21 1 0.6080 0.8622 0.7827 11.00000 0.05 0.32 Q22 1 0.7683 0.4737 0.1087 11.00000 0.05 0.32 Q23 1 0.7540 0.6068 -0.0812 11.00000 0.05 0.32 Q24 1 0.2466 0.7397 0.9044 11.00000 0.05 0.31 Q25 1 0.4364 0.7699 1.0883 11.00000 0.05 0.30 Q26 1 0.2450 0.7936 0.5587 11.00000 0.05 0.30 Q27 1 0.1912 0.7426 0.9855 11.00000 0.05 0.29 Q28 1 0.6540 0.6115 -0.0165 11.00000 0.05 0.29 Q29 1 0.8040 0.6150 0.2798 11.00000 0.05 0.29 Q30 1 0.5808 0.8979 0.9630 11.00000 0.05 0.29 Q31 1 0.6615 0.4789 0.0559 11.00000 0.05 0.28 Q32 1 0.7264 0.6638 0.7977 11.00000 0.05 0.28 Q33 1 0.6845 0.8817 0.8271 11.00000 0.05 0.27 Q34 1 0.4640 0.4675 0.1028 11.00000 0.05 0.27 Q35 1 0.6661 0.6500 -0.0243 11.00000 0.05 0.27 Q36 1 0.5767 0.8718 0.7693 11.00000 0.05 0.27 Q37 1 0.6179 0.4418 -0.0461 11.00000 0.05 0.26 Q38 1 0.8004 0.4663 -0.1014 11.00000 0.05 0.26 Q39 1 0.5432 0.7983 0.8008 11.00000 0.05 0.26 Q40 1 0.2493 0.7733 0.9236 11.00000 0.05 0.26 Q41 1 0.5703 0.8545 0.8889 11.00000 0.05 0.26 Q42 1 0.9047 0.4805 -0.1768 11.00000 0.05 0.26 Q43 1 0.6983 0.6933 0.9849 11.00000 0.05 0.26 Q44 1 0.7785 0.4575 0.3947 11.00000 0.05 0.26 Q45 1 0.6136 0.4721 -0.0579 11.00000 0.05 0.25 Q46 1 0.2664 0.7392 0.5855 11.00000 0.05 0.25 Q47 1 0.2803 0.7985 0.6760 11.00000 0.05 0.24 Q48 1 0.3327 0.6396 0.7273 11.00000 0.05 0.24 Q49 1 0.5822 0.8459 0.6660 11.00000 0.05 0.24 Q50 1 0.3642 0.6283 0.4245 11.00000 0.05 0.24 Q51 1 0.4375 0.8351 0.9220 11.00000 0.05 0.24 Q52 1 0.4441 0.6833 0.1642 11.00000 0.05 0.24 Q53 1 0.5907 0.6815 0.8754 11.00000 0.05 0.24 Q54 1 0.8386 0.4627 0.4569 11.00000 0.05 0.24 Q55 1 0.3620 0.7561 0.4950 11.00000 0.05 0.24 Q56 1 0.7282 0.7335 0.7524 11.00000 0.05 0.23 Q57 1 0.8895 0.6369 -0.0340 11.00000 0.05 0.23 Q58 1 0.9394 0.2268 0.4252 11.00000 0.05 0.23 Q59 1 0.6110 0.8752 0.9108 11.00000 0.05 0.23 Q60 1 0.9434 0.2643 0.4079 11.00000 0.05 0.23 Q61 1 0.9181 0.2081 0.3982 11.00000 0.05 0.23 Q62 1 0.9308 0.3999 0.2222 11.00000 0.05 0.23 Q63 1 0.9156 0.5111 0.4173 11.00000 0.05 0.23 Q64 1 0.7719 0.4839 0.6418 11.00000 0.05 0.23 Q65 1 0.8429 0.5219 0.4948 11.00000 0.05 0.22 Q66 1 0.5298 0.9658 0.8777 11.00000 0.05 0.22 Q67 1 0.3586 0.6778 0.5438 11.00000 0.05 0.22 Q68 1 0.8708 0.5805 -0.0250 11.00000 0.05 0.22 Q69 1 1.0342 0.3181 0.3426 11.00000 0.05 0.22 Q70 1 1.0738 0.3605 0.4842 11.00000 0.05 0.22 Q71 1 0.5633 0.9394 0.9635 11.00000 0.05 0.22 Q72 1 0.4623 0.6642 0.9405 11.00000 0.05 0.21 Q73 1 0.8560 0.3280 0.4867 11.00000 0.05 0.21 Q74 1 0.4244 0.6974 0.8825 11.00000 0.05 0.21 Q75 1 0.9457 0.3564 -0.1285 11.00000 0.05 0.21 Q76 1 0.6902 0.6767 0.4181 11.00000 0.05 0.21 Q77 1 0.4107 0.6962 0.4479 11.00000 0.05 0.21 Q78 1 0.4954 0.6138 0.1371 11.00000 0.05 0.21 Q79 1 0.2931 0.7025 0.6858 11.00000 0.05 0.20 Q80 1 0.4145 0.6974 0.5889 11.00000 0.05 0.20 Q81 1 0.6067 0.7423 0.4153 11.00000 0.05 0.20 Q82 1 0.5853 0.5425 -0.0156 11.00000 0.05 0.20 Q83 1 0.5553 0.3848 0.2184 11.00000 0.05 0.20 Q84 1 0.3304 0.6435 1.0614 11.00000 0.05 0.20 Q85 1 0.2276 0.6828 0.5997 11.00000 0.05 0.20 Q86 1 0.5221 0.7983 0.5442 11.00000 0.05 0.20 Q87 1 0.5592 0.5988 0.7183 11.00000 0.05 0.20 Q88 1 0.2266 0.7113 0.4922 11.00000 0.05 0.20 Q89 1 1.1392 0.2704 0.3607 11.00000 0.05 0.19 Q90 1 0.6638 0.4354 0.5239 11.00000 0.05 0.19 Q91 1 0.8117 0.3866 0.3770 11.00000 0.05 0.19 Q92 1 0.9411 0.4943 0.5212 11.00000 0.05 0.19 Q93 1 0.2716 0.5850 0.1878 11.00000 0.05 0.19 Q94 1 0.3866 0.5129 0.2989 11.00000 0.05 0.19 Q95 1 0.4451 0.5831 0.2163 11.00000 0.05 0.19 Q96 1 0.8268 0.5324 0.2680 11.00000 0.05 0.18 Q97 1 0.7027 0.5066 0.8375 11.00000 0.05 0.18 Q98 1 0.3635 0.7248 0.3257 11.00000 0.05 0.18 Q99 1 0.7203 0.4958 0.3097 11.00000 0.05 0.18 ; _shelx_res_checksum 5290 _shelx_hkl_file ; 3 0 0 -1.00 1.82 -3 0 0 -0.82 1.56 -3 0 0 -2.66 1.83 -4 0 0 783.04 43.16 -4 0 0 720.22 43.15 4 0 0 835.19 43.27 -5 0 0 4.37 1.90 -6 0 0 7497.08 411.17 -8 0 0 1256.89 69.79 -9 0 0 1.46 4.05 -10 0 0 -1.55 4.84 -11 0 0 3.64 5.77 2 -1 0 108.92 6.55 -2 -1 0 103.99 6.58 2 -1 0 105.30 6.55 2 -1 0 117.08 6.54 -2 1 0 115.07 6.55 -2 1 0 109.53 6.54 -2 1 0 120.28 6.52 3 -1 0 932.66 49.88 -3 -1 0 933.19 49.97 -3 -1 0 871.48 49.86 3 -1 0 856.59 49.87 -3 1 0 958.77 49.90 3 1 0 823.39 49.87 -3 1 0 935.79 49.83 -3 1 0 853.23 49.82 -4 -1 0 1273.28 78.21 -4 -1 0 1478.01 78.22 4 -1 0 1494.01 78.24 -4 1 0 1405.24 78.15 -4 1 0 1453.46 78.17 -5 -1 0 2370.55 131.83 5 -1 0 2477.69 131.90 -5 1 0 2352.12 131.79 6 -1 0 118.00 9.40 -6 -1 0 166.45 11.37 -6 1 0 145.70 9.43 -7 -1 0 86.07 7.56 -7 1 0 77.97 7.21 -8 -1 0 1297.95 71.92 -8 1 0 1293.39 71.86 -9 -1 0 152.58 11.63 -9 1 0 145.65 12.85 -10 -1 0 -6.87 4.80 -10 1 0 0.21 4.86 -11 -1 0 31.24 6.54 -11 1 0 33.42 6.39 -1 -2 0 871.13 44.96 1 -2 0 815.81 44.95 -1 -2 0 805.77 44.93 1 -2 0 825.03 44.97 1 -2 0 808.31 44.89 -1 2 0 838.78 44.89 -1 2 0 764.03 44.94 -1 2 0 816.03 44.97 -3 -2 0 377.87 21.59 3 -2 0 368.13 21.55 3 -2 0 407.48 21.52 3 -2 0 395.92 21.55 3 2 0 355.92 21.58 -3 2 0 388.03 21.50 -3 2 0 370.53 21.50 -3 2 0 382.99 21.55 -4 -2 0 2328.55 127.70 4 -2 0 2356.34 127.71 4 -2 0 2306.64 127.68 -4 2 0 2240.79 127.62 -4 2 0 2396.38 127.65 5 -2 0 360.94 20.29 -5 -2 0 355.78 20.33 -5 2 0 356.63 20.22 -6 -2 0 6737.75 364.65 6 -2 0 6813.73 364.11 -6 2 0 6373.12 363.97 -7 -2 0 344.35 19.81 7 -2 0 333.89 19.77 -7 2 0 329.55 19.61 -8 -2 0 668.56 36.67 -8 2 0 623.31 36.46 -9 -2 0 114.40 10.01 -9 2 0 104.72 9.68 -10 -2 0 -4.57 4.94 -10 2 0 -6.09 4.73 -11 -2 0 57.57 11.45 -11 2 0 87.92 11.10 0 -3 0 10.64 0.83 1 -3 0 1010.99 57.64 1 -3 0 1012.84 57.69 -1 -3 0 1026.89 57.60 -1 -3 0 1138.57 57.64 1 -3 0 1074.90 57.55 -1 3 0 1006.22 57.63 -3 -3 0 296.45 17.26 -3 -3 0 296.25 17.30 3 -3 0 304.22 17.21 3 -3 0 292.76 17.18 3 -3 0 309.79 17.18 -3 3 0 316.63 17.25 -3 3 0 303.99 17.21 -3 3 0 306.49 17.15 4 -3 0 303.73 16.68 -4 -3 0 292.07 16.76 4 -3 0 283.07 16.70 -4 3 0 282.22 16.63 -4 3 0 311.19 16.92 5 -3 0 146.79 8.99 5 -3 0 149.79 8.98 -5 -3 0 136.75 9.13 -5 3 0 140.55 8.85 -6 -3 0 44.82 6.39 -6 3 0 37.27 4.86 7 -3 0 302.18 18.23 -7 -3 0 325.18 18.38 -7 3 0 296.61 18.06 8 -3 0 1333.15 74.54 -8 -3 0 1377.99 74.67 -8 3 0 1315.23 74.31 -9 -3 0 112.90 10.22 -9 3 0 110.48 9.72 -10 -3 0 28.51 5.75 -10 3 0 25.62 5.33 -11 -3 0 -3.41 6.06 -11 3 0 11.83 5.71 -1 -4 0 1496.15 81.63 1 -4 0 1414.60 81.69 -1 -4 0 1425.76 81.78 1 -4 0 1586.31 81.57 -1 -4 0 1666.02 81.68 -1 4 0 1402.68 81.55 -1 4 0 1385.71 81.66 2 -4 0 376.08 20.63 -2 -4 0 359.87 20.76 -2 -4 0 370.78 20.74 2 -4 0 347.04 20.81 2 -4 0 368.76 20.92 -2 4 0 371.90 20.76 -2 4 0 416.71 20.69 3 -4 0 61.32 4.21 -3 -4 0 54.38 4.55 3 -4 0 54.91 4.11 3 -4 0 49.51 3.94 -3 -4 0 54.03 4.23 -3 4 0 56.65 4.13 -3 4 0 59.52 4.08 -3 4 0 59.14 3.99 4 -4 0 1882.78 103.35 4 -4 0 1869.65 103.29 -4 -4 0 1892.01 103.37 -4 4 0 1872.39 103.25 5 -4 0 53.24 4.51 -5 4 0 35.12 4.38 6 -4 0 4404.79 240.91 6 -4 0 4364.82 240.90 -6 -4 0 4494.95 240.93 -6 4 0 4296.74 240.76 -7 -4 0 254.32 14.99 7 -4 0 230.79 14.82 -7 4 0 242.53 14.63 8 -4 0 195.44 14.36 -8 -4 0 251.69 14.86 -8 4 0 225.03 14.07 9 -4 0 31.70 5.07 -9 -4 0 48.60 8.26 -10 -4 0 27.35 5.80 -10 4 0 24.78 5.18 -11 -4 0 -6.88 6.33 -11 4 0 6.84 5.72 0 5 0 0.32 1.01 0 5 0 2.06 1.03 -1 -5 0 326.34 18.11 1 -5 0 315.35 18.27 -1 -5 0 354.77 18.15 -1 -5 0 335.16 18.33 -1 5 0 305.80 18.16 -1 5 0 314.38 17.98 -3 -5 0 679.21 39.00 3 -5 0 668.13 38.90 3 -5 0 691.59 39.03 3 -5 0 689.29 39.06 -3 5 0 769.44 38.96 4 -5 0 3.67 1.76 -4 -5 0 5.37 1.93 -4 5 0 2.10 1.63 5 -5 0 46.98 4.75 5 -5 0 49.15 4.72 6 -5 0 48.23 6.41 6 -5 0 49.25 5.58 -6 5 0 64.30 5.31 -7 -5 0 232.24 14.31 7 -5 0 219.63 14.19 -7 5 0 231.54 13.93 8 -5 0 1584.90 88.64 -8 -5 0 1643.85 88.67 -8 5 0 1573.16 88.42 -9 -5 0 24.47 5.05 9 -5 0 21.33 4.71 -9 5 0 31.84 7.11 -10 -5 0 25.60 6.04 -10 5 0 35.39 5.50 -11 -5 0 29.93 9.55 -11 5 0 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8.69 4 3 11 54.58 11.76 4 3 11 33.85 5.98 5 -3 11 1148.56 67.24 5 -3 11 1232.81 67.05 5 3 11 1168.97 67.68 6 -3 11 69.05 13.06 6 -3 11 64.28 11.93 -7 -4 11 11.80 9.05 -7 -4 11 10.65 4.14 -7 4 11 10.75 6.88 -6 -4 11 15.74 5.84 -6 -4 11 21.10 4.31 -4 -4 11 -2.52 3.22 -3 -4 11 74.73 8.25 -3 4 11 94.46 9.21 -2 -4 11 83.52 8.42 -2 4 11 87.43 9.36 -1 -4 11 58.08 6.39 0 -4 11 3.36 3.27 0 -4 11 4.72 4.24 0 4 11 10.61 5.10 1 -4 11 256.72 17.38 1 -4 11 274.69 16.86 1 4 11 262.48 18.43 2 -4 11 1.39 3.52 2 -4 11 -0.82 4.55 2 4 11 -4.77 5.31 3 -4 11 49.80 10.63 3 -4 11 58.60 8.23 3 4 11 49.45 11.00 4 -4 11 24.40 6.76 4 -4 11 43.33 9.09 4 4 11 30.46 7.12 5 -4 11 80.84 15.99 5 -4 11 91.67 11.27 5 4 11 110.14 14.24 6 -4 11 12.13 5.97 6 -4 11 8.79 6.58 6 4 11 11.73 7.84 -7 5 11 402.38 26.65 -6 -5 11 6.18 5.60 -6 -5 11 15.25 4.45 -6 5 11 -1.60 6.73 -5 -5 11 -0.58 4.06 -3 -5 11 61.49 7.65 -3 5 11 80.17 8.74 -2 -5 11 65.00 7.87 -2 5 11 64.62 9.53 1 -5 -11 1462.61 91.25 -1 -5 11 1391.84 91.63 -1 -5 11 1833.69 91.34 -1 5 11 1868.02 91.83 0 -5 11 6.39 4.61 0 -5 -11 3.19 4.55 0 -5 11 5.73 3.64 0 5 11 17.01 5.46 1 -5 11 79.14 8.32 1 -5 11 69.58 11.04 1 5 11 72.61 10.64 2 -5 11 44.13 8.86 2 -5 11 52.97 7.87 2 5 11 38.56 6.81 3 -5 11 7.99 4.97 3 -5 11 8.92 4.22 3 5 11 4.26 5.84 4 -5 11 0.83 5.10 4 -5 11 11.69 4.88 4 5 11 14.32 6.55 5 -5 11 902.50 52.87 5 -5 11 947.63 52.83 5 5 11 909.20 55.20 6 -5 11 4.29 6.15 6 -5 11 17.78 11.29 6 5 11 12.67 7.93 -5 -6 11 22.85 4.80 4 -6 -11 153.65 13.66 -4 -6 11 157.26 11.51 3 -6 -11 2.95 5.41 -3 -6 11 8.36 4.00 -3 6 11 9.98 4.64 -2 -6 11 11.66 3.86 2 -6 -11 -4.90 6.29 -1 -6 11 57.65 6.90 0 -6 11 48.38 8.23 0 -6 11 48.16 7.59 0 6 11 70.74 10.69 1 -6 11 439.57 26.40 1 -6 11 433.79 26.41 1 6 11 448.18 27.54 2 -6 11 135.78 12.10 2 -6 11 163.06 12.36 -2 -6 -11 146.93 10.04 2 6 11 142.98 14.26 3 -6 11 -6.27 4.61 3 -6 11 6.52 4.39 3 6 11 -5.58 5.88 4 -6 11 15.26 5.20 4 -6 11 4.81 5.27 4 6 11 17.93 6.86 5 -6 11 29.78 6.31 5 6 11 31.79 12.34 -5 -7 11 28.57 5.70 -4 -7 11 2.53 4.24 4 -7 -11 4.62 5.95 -4 7 11 3.47 4.93 3 -7 -11 64.15 9.21 -3 -7 11 55.92 7.38 -2 -7 11 10.79 3.83 2 -7 -11 3.40 7.15 -2 7 11 10.78 5.04 -1 -7 11 853.05 46.33 1 -7 -11 718.84 46.33 -1 7 11 875.49 47.14 -1 -7 -11 382.99 25.50 1 -7 11 455.80 26.38 1 -7 11 430.80 26.03 1 7 11 461.56 27.52 2 -7 11 25.68 7.27 2 7 11 29.73 7.05 3 -7 11 47.56 8.99 3 -7 11 64.09 9.43 3 7 11 60.13 11.74 4 -7 11 2.56 7.33 4 -7 11 19.15 5.36 4 7 11 19.37 7.34 5 -7 11 178.42 20.12 5 -7 11 164.82 14.25 5 7 11 177.29 17.17 5 -8 -11 43.54 11.66 -5 -8 11 31.93 5.68 -5 8 11 18.50 8.48 -4 -8 11 41.50 5.78 4 -8 -11 44.70 7.45 -4 8 11 41.40 6.77 3 -8 -11 104.87 12.56 -3 -8 11 134.89 10.23 -3 8 11 153.98 12.28 -2 -8 11 37.97 7.42 -2 8 11 48.12 9.37 -1 -8 11 40.32 7.60 0 -8 -11 96.59 10.39 0 -8 11 94.98 9.74 0 -8 11 97.43 9.33 0 8 11 112.88 12.61 -1 -8 -11 431.79 26.33 1 -8 11 415.51 26.34 1 -8 11 454.49 27.10 1 8 11 475.69 28.53 2 -8 11 147.78 12.44 -2 -8 -11 137.92 10.62 2 -8 11 111.12 11.34 2 8 11 146.79 15.29 3 -8 11 44.33 9.72 3 -8 11 21.41 5.29 3 8 11 29.24 7.26 4 -8 11 -3.91 4.89 4 -8 11 10.49 5.29 -5 -9 11 112.93 10.41 4 -9 -11 6.24 6.94 -4 9 11 -1.19 5.04 -3 -9 11 241.39 15.88 3 -9 -11 244.15 18.46 -3 9 11 252.52 17.61 2 -9 -11 44.49 11.31 -2 -9 11 44.48 7.24 -2 9 11 62.70 10.21 -1 -9 11 430.07 27.06 1 -9 -11 471.96 28.07 -1 9 11 480.90 28.89 0 -9 11 13.64 4.33 0 -9 11 16.86 4.41 0 -9 -11 22.95 6.20 1 -9 11 204.52 15.38 -1 -9 -11 233.15 15.90 1 -9 11 249.01 16.97 1 9 11 242.66 18.68 -2 -9 -11 43.38 8.26 2 -9 11 64.78 10.37 3 -9 11 130.67 12.42 3 -9 11 82.50 10.58 3 9 11 112.56 16.48 4 -9 11 9.46 6.38 4 -9 11 -2.67 4.89 4 9 11 1.63 6.88 4 -10 -11 17.96 12.63 -3 -10 11 81.91 8.49 3 -10 -11 106.50 13.43 -3 10 11 86.40 11.22 -2 -10 11 60.72 7.98 -2 10 11 78.03 11.25 -1 -10 11 9.81 4.26 1 -10 -11 15.10 6.61 -1 10 11 17.60 6.49 0 -10 -11 43.87 10.09 0 -10 11 40.47 8.77 0 10 11 69.88 12.95 -1 -10 -11 376.24 23.48 1 -10 11 382.98 24.35 1 10 11 378.70 25.48 -2 -10 -11 8.25 5.19 2 10 11 4.70 7.29 3 10 11 32.83 8.75 2 -11 -11 94.18 21.09 -2 11 11 105.94 13.61 1 -11 -11 364.16 24.18 -1 11 11 381.06 24.97 0 -11 -11 61.98 10.90 0 -11 11 57.74 10.15 0 11 11 68.16 13.15 1 -11 11 187.01 21.08 -1 -11 -11 161.83 13.63 1 11 11 173.80 18.82 -6 0 12 60.85 12.73 -2 0 12 488.46 27.91 -2 0 12 469.50 29.01 0 0 12 830.82 51.71 0 0 12 1020.80 53.11 1 0 12 -3.56 2.65 1 0 12 7.61 5.15 2 0 12 231.45 16.11 2 0 12 301.84 18.83 3 0 12 8.60 4.67 3 0 12 5.52 5.90 4 0 12 74.97 12.67 4 0 12 70.04 8.75 5 0 12 5.95 12.68 5 0 12 2.82 5.11 -6 -1 12 -8.13 7.79 -6 1 12 -5.09 6.32 -3 -1 12 -2.55 3.97 -3 -1 12 3.29 3.82 -3 1 12 -0.11 4.22 -2 -1 12 313.67 19.99 -2 1 12 309.50 20.11 -1 -1 12 152.51 12.22 -1 1 12 134.05 11.27 -1 1 12 160.55 12.55 0 -1 12 158.97 13.35 0 1 12 151.62 13.51 1 -1 12 22.37 3.85 1 1 12 31.88 5.53 2 -1 12 10.65 5.29 2 1 12 9.76 5.70 3 -1 12 4.93 5.68 3 -1 12 6.09 3.68 3 1 12 2.77 6.06 3 1 12 5.32 3.13 4 -1 12 202.13 17.45 4 -1 12 205.77 15.01 4 1 12 223.70 17.77 5 -1 12 9.36 5.12 5 -1 12 7.27 7.74 5 1 12 3.76 4.23 5 1 12 10.78 11.17 -6 -2 12 473.27 34.63 -6 2 12 463.31 29.80 -4 -2 12 5.51 3.74 -3 -2 12 33.72 4.47 -3 -2 12 21.18 4.86 -3 2 12 29.96 5.56 -2 -2 12 227.62 15.56 -2 2 12 223.79 15.88 0 -2 12 731.91 43.05 0 2 12 755.44 43.44 1 -2 12 109.73 11.31 1 2 12 99.81 12.03 2 -2 12 71.80 10.50 2 2 12 72.58 11.60 2 2 12 75.77 7.04 3 -2 12 18.02 5.83 3 -2 12 15.55 4.14 3 2 12 18.43 6.49 3 2 12 14.42 3.35 4 -2 12 461.14 27.84 4 -2 12 446.66 29.07 4 2 12 473.91 29.63 5 -2 12 34.99 7.85 5 2 12 42.68 8.70 5 2 12 34.83 7.73 -4 -3 12 12.48 3.86 -3 -3 12 19.19 4.63 -3 -3 12 21.32 3.99 -3 3 12 21.60 5.50 -2 -3 12 402.52 25.06 -2 3 12 420.75 25.52 0 -3 12 15.66 5.07 1 -3 12 6.68 4.79 1 3 12 12.02 5.61 2 -3 12 96.50 11.06 2 -3 12 90.47 8.89 2 3 12 97.34 11.97 3 -3 12 17.41 5.68 3 -3 12 15.17 4.41 3 3 12 13.26 6.61 4 -3 12 55.15 9.31 4 -3 12 59.46 11.33 5 -3 12 95.25 12.04 5 -3 12 77.85 13.70 5 3 12 94.42 15.19 -5 -4 12 29.60 4.93 -4 -4 12 -0.89 3.75 -3 4 12 -3.58 4.41 -2 -4 12 768.49 44.64 -2 4 12 785.18 45.08 -1 -4 12 48.49 8.40 -1 4 12 59.78 9.73 0 -4 12 472.69 28.88 0 4 12 486.60 29.68 1 -4 12 28.45 6.58 1 -4 12 25.70 5.48 1 4 12 29.31 6.49 2 -4 12 12.36 3.98 2 -4 12 12.39 5.40 2 4 12 18.32 6.42 3 -4 12 5.51 4.11 3 4 12 8.03 6.52 4 -4 12 465.36 29.03 4 -4 12 478.19 28.45 4 4 12 439.11 37.56 -5 -5 12 3.86 4.06 -4 -5 12 10.93 4.37 -3 -5 12 26.02 4.89 -3 -5 12 24.38 4.74 -3 5 12 26.16 5.62 -2 -5 12 187.76 17.81 -2 5 12 197.14 14.98 -1 -5 12 20.78 6.93 0 -5 12 56.61 9.93 0 5 12 66.22 10.92 1 -5 12 6.50 3.85 1 -5 12 6.26 6.92 1 5 12 18.12 6.18 2 -5 12 16.80 4.20 2 -5 12 6.06 4.99 2 5 12 12.22 6.56 3 -5 12 156.41 12.66 3 -5 12 152.13 13.59 3 5 12 157.06 17.12 4 -5 12 15.15 5.97 4 5 12 17.85 7.59 -5 -6 12 6.51 4.44 -4 -6 12 1.87 4.23 -3 -6 12 55.92 7.47 -3 -6 12 37.35 5.61 -3 6 12 50.78 9.46 -2 -6 12 326.81 21.24 -2 6 12 354.70 22.44 -1 -6 12 167.42 13.49 -1 6 12 193.59 15.44 0 -6 12 781.42 46.35 0 6 12 836.24 47.37 1 -6 12 7.08 5.00 1 -6 12 10.45 4.08 1 6 12 15.50 6.54 2 -6 12 7.43 5.04 2 6 12 10.93 6.83 3 -6 12 78.69 11.10 3 -6 12 109.01 10.89 4 -6 12 227.63 18.08 4 -6 12 264.95 18.29 4 6 12 255.63 20.44 -4 7 12 30.74 7.54 -3 -7 12 110.68 10.12 -3 7 12 125.22 13.85 -2 -7 12 158.34 12.42 -2 7 12 174.10 14.32 1 -7 -12 91.74 9.74 0 -7 12 16.51 4.78 1 -7 12 8.47 4.27 1 -7 12 5.94 4.70 1 7 12 17.43 6.93 2 -7 12 10.63 5.10 2 7 12 16.74 10.87 3 -7 12 123.05 11.81 3 -7 12 87.06 11.50 3 7 12 99.22 14.72 3 -8 -12 6.64 9.61 -3 -8 12 5.77 4.02 -3 8 12 10.03 6.69 2 -8 -12 175.18 12.82 -2 -8 12 129.54 12.80 -1 -8 12 37.69 8.20 -1 8 12 36.51 8.02 0 -8 -12 222.99 15.99 0 -8 12 265.24 16.46 1 -8 12 10.65 4.74 1 -8 12 13.07 4.87 2 -8 12 336.12 22.60 2 -8 12 379.33 23.41 2 8 12 367.98 26.31 2 -9 -12 112.04 12.46 -2 -9 12 111.36 10.30 -2 9 12 129.48 15.72 -1 -9 12 80.94 9.97 1 -9 -12 108.85 11.35 -1 9 12 125.97 22.46 0 -9 -12 185.60 13.77 0 -9 12 140.37 12.94 0 9 12 189.44 20.83 -1 -9 -12 113.44 10.52 1 -9 12 91.21 11.75 1 9 12 76.58 14.36 -3 0 13 146.72 13.01 -2 0 13 6.45 4.82 -1 0 13 70.40 10.19 0 0 13 64.95 11.11 1 0 13 120.93 9.67 2 0 13 0.52 3.56 2 0 13 14.99 6.39 3 0 13 277.11 17.76 -3 -1 13 34.98 6.39 -3 1 13 42.37 7.70 -2 -1 13 9.33 4.88 -2 1 13 7.00 5.23 -1 -1 13 41.96 9.38 -1 1 13 46.83 9.73 0 -1 13 96.23 11.89 0 1 13 95.68 12.07 1 -1 13 219.11 17.32 1 1 13 231.99 17.48 2 -1 13 60.22 11.87 2 1 13 36.74 7.18 3 -1 13 262.90 19.57 3 -1 13 349.32 24.29 3 1 13 358.68 26.43 3 1 13 312.63 19.65 -3 -2 13 61.99 7.52 -2 -2 13 222.09 16.28 -2 2 13 226.57 18.78 -1 -2 13 234.19 16.90 -1 2 13 238.86 17.46 0 2 13 54.03 11.35 1 -2 13 220.75 17.05 1 2 13 226.14 17.94 2 -2 13 194.49 16.25 2 2 13 190.04 25.87 3 -2 13 148.40 14.91 3 2 13 142.00 15.60 3 2 13 131.85 11.48 -3 -3 13 144.76 12.69 -3 3 13 152.86 16.50 -2 -3 13 -5.23 3.88 -2 -3 13 10.70 4.92 -1 -3 13 237.66 16.91 -1 3 13 231.59 18.96 0 -3 13 91.59 11.99 0 3 13 98.24 13.39 1 -3 13 52.58 10.72 1 3 13 74.08 16.60 2 -3 13 17.66 6.10 2 3 13 10.40 8.77 3 -3 13 238.16 17.57 3 -3 13 193.05 15.34 3 3 13 243.29 19.13 -3 -4 13 15.64 5.19 -3 4 13 8.81 5.79 -2 -4 13 12.98 4.72 -2 4 13 9.89 9.30 0 -4 13 20.80 8.98 0 4 13 38.94 13.31 1 -4 13 336.14 25.74 1 4 13 335.10 28.90 2 -4 13 6.20 5.72 2 -4 13 -0.19 3.79 2 4 13 16.99 7.27 -3 -5 13 107.63 10.87 -3 5 13 117.53 12.26 -2 -5 13 12.42 4.91 -2 5 13 7.00 5.78 -1 -5 13 135.91 12.50 -1 5 13 138.04 15.88 0 -5 13 296.07 20.24 0 5 13 317.85 23.46 1 -5 13 48.10 10.23 1 5 13 62.74 12.74 2 -5 13 9.30 5.75 2 -5 13 7.96 4.28 2 5 13 19.94 7.49 -2 -6 13 11.93 4.73 -2 6 13 8.93 5.91 -1 -6 13 93.80 11.06 -1 6 13 107.56 13.63 0 -6 13 43.82 9.36 1 -6 13 97.09 11.26 1 6 13 138.55 15.69 0 0 0 0.00 0.00 _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 0.4382 _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 0.71077 8.939 14.256 10.412 90.006 92.654 89.989 ) _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 98249 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Zn1 Zn 0.49026(6) 0.75314(3) 0.83619(5) 0.0304(2) Uani 1 1 d . . . . . Cl1 Cl 0.34053(14) 0.75555(8) 0.64751(12) 0.0359(3) Uani 1 1 d . . . . . Cl2 Cl 0.64558(16) 0.62995(10) 0.80932(13) 0.0470(4) Uani 1 1 d . . . . . Cl3 Cl 0.34488(17) 0.72557(11) 1.00241(13) 0.0491(4) Uani 1 1 d . . . . . Cl4 Cl 0.60404(16) 0.89377(9) 0.83978(15) 0.0514(4) Uani 1 1 d . . . . . N1 N 0.8655(4) 0.5125(3) 0.1319(4) 0.0318(9) Uani 1 1 d . . . . . H1A H 0.904687 0.468562 0.184046 0.038 Uiso 1 1 calc DR U . . . H1B H 0.900601 0.567750 0.159582 0.038 Uiso 1 1 calc R U . . . N2 N 0.5635(5) 0.6187(3) 0.4953(4) 0.0385(10) Uani 1 1 d . . . . . H2 H 0.536672 0.642054 0.566884 0.046 Uiso 1 1 calc R U . . . O1 O 0.9646(5) 0.3555(3) 0.2624(5) 0.0722(14) Uani 1 1 d DG . . . . H1D H 0.933657 0.316085 0.316380 0.108 Uiso 1 1 d DG U . . . C2 C 0.6795(6) 0.5603(4) 0.4962(5) 0.0363(11) Uani 1 1 d . . . . . H2A H 0.728948 0.544574 0.573855 0.044 Uiso 1 1 calc R U . . . C7 C 0.9160(5) 0.4960(4) 0.0009(4) 0.0372(11) Uani 1 1 d . . . . . H7A H 0.869880 0.541569 -0.057776 0.045 Uiso 1 1 calc R U . . . H7B H 0.885032 0.433914 -0.027813 0.045 Uiso 1 1 calc R U . . . C5 C 0.6521(5) 0.5472(3) 0.2693(4) 0.0300(10) Uani 1 1 d . . . . . C4 C 0.7268(6) 0.5231(3) 0.3837(4) 0.0346(10) Uani 1 1 d . . . . . H4 H 0.808036 0.482219 0.384415 0.041 Uiso 1 1 calc R U . . . C3 C 0.5287(5) 0.6073(4) 0.2714(5) 0.0374(11) Uani 1 1 d . . . . . H3 H 0.475607 0.623220 0.195582 0.045 Uiso 1 1 calc R U . . . C6 C 0.7011(5) 0.5119(4) 0.1407(5) 0.0379(11) Uani 1 1 d . . . . . H6A H 0.664400 0.448431 0.127374 0.045 Uiso 1 1 calc R U . . . H6B H 0.656487 0.550918 0.072826 0.045 Uiso 1 1 calc R U . . . C1 C 0.4873(6) 0.6424(4) 0.3868(6) 0.0445(13) Uani 1 1 d . . . . . H1 H 0.405755 0.682844 0.389635 0.053 Uiso 1 1 calc R U . . . H1C H 1.07(3) 0.366(17) 0.35(2) 0.067 Uiso 0.29(3) 1 d . U P A 1 H1F H 1.052(2) 0.380(3) 0.290(5) 0.067 Uiso 0.26(3) 1 d D U P B 2 H1E H 1.0594(18) 0.338(4) 0.277(10) 0.067 Uiso 0.44(3) 1 d D U P C 3 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 Zn1 0.0348(4) 0.0256(3) 0.0304(4) 0.00016(19) -0.0021(2) 0.0035(2) Cl1 0.0353(7) 0.0390(7) 0.0325(6) -0.0071(4) -0.0071(5) 0.0093(5) Cl2 0.0526(8) 0.0482(8) 0.0392(7) -0.0025(5) -0.0066(6) 0.0261(6) Cl3 0.0556(9) 0.0533(8) 0.0395(7) 0.0091(6) 0.0124(6) 0.0113(6) Cl4 0.0441(7) 0.0363(7) 0.0712(9) 0.0050(6) -0.0230(7) -0.0104(6) N1 0.032(2) 0.036(2) 0.0271(19) -0.0079(16) 0.0020(15) -0.0003(16) N2 0.044(2) 0.039(2) 0.033(2) -0.0089(18) 0.0106(18) -0.0066(19) O1 0.074(3) 0.057(3) 0.085(4) 0.016(2) -0.009(3) 0.013(2) C2 0.042(3) 0.038(3) 0.029(2) 0.000(2) 0.005(2) 0.001(2) C7 0.039(3) 0.050(3) 0.022(2) -0.006(2) -0.0006(19) 0.001(2) C5 0.028(2) 0.028(2) 0.034(2) -0.0020(19) 0.0026(18) -0.0047(18) C4 0.037(3) 0.033(2) 0.034(2) 0.001(2) 0.001(2) 0.003(2) C3 0.028(2) 0.044(3) 0.040(3) -0.001(2) 0.002(2) 0.004(2) C6 0.032(2) 0.049(3) 0.032(2) -0.007(2) 0.0011(19) -0.006(2) C1 0.033(3) 0.040(3) 0.061(4) -0.006(3) 0.005(2) 0.006(2) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 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' Cl Cl 0.1484 0.1585 '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 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag Cl3 Zn1 Cl4 114.86(6) . . ? Cl3 Zn1 Cl2 109.80(6) . . ? Cl4 Zn1 Cl2 114.55(6) . . ? Cl3 Zn1 Cl1 108.87(6) . . ? Cl4 Zn1 Cl1 104.04(5) . . ? Cl2 Zn1 Cl1 103.81(5) . . ? C6 N1 C7 113.8(4) . . ? C6 N1 H1A 108.8 . . ? C7 N1 H1A 108.8 . . ? C6 N1 H1B 108.8 . . ? C7 N1 H1B 108.8 . . ? H1A N1 H1B 107.7 . . ? C2 N2 C1 122.1(4) . . ? C2 N2 H2 119.0 . . ? C1 N2 H2 119.0 . . ? H1D O1 H1C 81.4 . . ? H1D O1 H1F 110.5 . . ? H1D O1 H1E 91.9 . . ? N2 C2 C4 120.5(5) . . ? N2 C2 H2A 119.7 . . ? C4 C2 H2A 119.7 . . ? N1 C7 C7 110.3(5) . 3_765 ? N1 C7 H7A 109.6 . . ? C7 C7 H7A 109.6 3_765 . ? N1 C7 H7B 109.6 . . ? C7 C7 H7B 109.6 3_765 . ? H7A C7 H7B 108.1 . . ? C4 C5 C3 119.3(4) . . ? C4 C5 C6 122.1(4) . . ? C3 C5 C6 118.6(4) . . ? C2 C4 C5 119.0(5) . . ? C2 C4 H4 120.5 . . ? C5 C4 H4 120.5 . . ? C1 C3 C5 119.0(5) . . ? C1 C3 H3 120.5 . . ? C5 C3 H3 120.5 . . ? N1 C6 C5 112.4(4) . . ? N1 C6 H6A 109.1 . . ? C5 C6 H6A 109.1 . . ? N1 C6 H6B 109.1 . . ? C5 C6 H6B 109.1 . . ? H6A C6 H6B 107.9 . . ? N2 C1 C3 120.2(5) . . ? N2 C1 H1 119.9 . . ? C3 C1 H1 119.9 . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Zn1 Cl3 2.2449(15) . ? Zn1 Cl4 2.2471(14) . ? Zn1 Cl2 2.2631(13) . ? Zn1 Cl1 2.3237(13) . ? N1 C6 1.475(6) . ? N1 C7 1.475(6) . ? N1 H1A 0.8900 . ? N1 H1B 0.8900 . ? N2 C2 1.329(7) . ? N2 C1 1.334(7) . ? N2 H2 0.8600 . ? O1 H1D 0.8501 . ? O1 H1C 1.3(2) . ? O1 H1F 0.8900 . ? O1 H1E 0.8900 . ? C2 C4 1.370(7) . ? C2 H2A 0.9300 . ? C7 C7 1.505(10) 3_765 ? C7 H7A 0.9700 . ? C7 H7B 0.9700 . ? C5 C4 1.381(7) . ? C5 C3 1.396(7) . ? C5 C6 1.513(6) . ? C4 H4 0.9300 . ? C3 C1 1.367(8) . ? C3 H3 0.9300 . ? C6 H6A 0.9700 . ? C6 H6B 0.9700 . ? C1 H1 0.9300 . ?