#------------------------------------------------------------------------------ #$Date: 2026-05-26 23:51:50 +0100 (Tue, 26 May 2026) $ #$Revision: 306097 $ #$URL: svn://www.crystallography.net/cod/cif/7/72/10/7721053.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_7721053 loop_ _publ_author_name 'Killian, Lars' 'Olarte Loyo, Anne' 'De Ridder, Roy R.P.A.M.' 'Lutz, Martin' 'Thevenon, Arnaud' _publ_section_title ; Synthesis and Characterisation of Novel Dipyridine and Pyridinyl Benzoquinoline Complexes of Zinc and Nickel ; _journal_name_full 'Dalton Transactions' _journal_paper_doi 10.1039/D6DT00659K _journal_year 2026 _chemical_formula_moiety 'C32 H34 Cl2 N2 Zn' _chemical_formula_sum 'C32 H34 Cl2 N2 Zn' _chemical_formula_weight 582.88 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens difmap _atom_sites_solution_primary dual _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-2018/3 _audit_update_record ; 2025-10-16 deposited with the CCDC. 2026-05-25 downloaded from the CCDC. ; _cell_angle_alpha 94.992(2) _cell_angle_beta 105.904(2) _cell_angle_gamma 109.654(2) _cell_formula_units_Z 4 _cell_length_a 12.8450(5) _cell_length_b 15.5635(6) _cell_length_c 17.1300(6) _cell_measurement_reflns_used 35042 _cell_measurement_temperature 150(2) _cell_measurement_theta_max 25.55 _cell_measurement_theta_min 1.26 _cell_volume 3040.3(2) _computing_cell_refinement Peakref _computing_data_collection Apex3 _computing_data_reduction 'Eval15, Sadabs' _computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)' _computing_structure_solution SHELXT _diffrn_ambient_temperature 150(2) _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 1.000 _diffrn_measurement_device_type 'Bruker Kappa ApexII' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0490 _diffrn_reflns_av_unetI/netI 0.0395 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 1.000 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_number 60479 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 1.000 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 25.509 _diffrn_reflns_theta_min 1.261 _diffrn_source 'sealed tube' _exptl_absorpt_coefficient_mu 1.006 _exptl_absorpt_correction_T_max 0.9990 _exptl_absorpt_correction_T_min 0.6137 _exptl_absorpt_correction_type numerical _exptl_absorpt_process_details ; SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 (2015) 3-10 ; _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.273 _exptl_crystal_description needle _exptl_crystal_F_000 1216 _exptl_crystal_size_max 0.56 _exptl_crystal_size_mid 0.11 _exptl_crystal_size_min 0.07 _refine_diff_density_max 0.370 _refine_diff_density_min -0.402 _refine_diff_density_rms 0.060 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.041 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 679 _refine_ls_number_reflns 11335 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.041 _refine_ls_R_factor_all 0.0595 _refine_ls_R_factor_gt 0.0348 _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^)+(0.0422P)^2^+1.4672P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0828 _refine_ls_wR_factor_ref 0.0928 _reflns_Friedel_coverage 0.000 _reflns_number_gt 8215 _reflns_number_total 11335 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d6dt00659k2.cif _cod_data_source_block l1340a _cod_original_cell_volume 3040.2(2) _cod_database_code 7721053 _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_res_file ; TITL l1340a l1340a.res created by SHELXL-2018/3 at 13:39:34 on 04-Oct-2023 CELL 0.71073 12.84496 15.56346 17.13003 94.992 105.904 109.654 ZERR 4 0.00052 0.00056 0.00058 0.002 0.002 0.002 LATT 1 SFAC C H Cl N Zn UNIT 128 136 8 8 4 TEMP -123 L.S. 15 FMAP 2 PLAN -20 ACTA CONF BOND $H WGHT 0.042200 1.467200 FVAR 0.32431 ZN1 5 0.184159 0.946599 0.429776 11.00000 0.02772 0.02004 = 0.02052 0.00191 0.00420 0.01046 CL11 3 0.200439 1.006644 0.319761 11.00000 0.04692 0.02938 = 0.02534 0.01002 0.00824 0.01465 CL21 3 0.184511 1.035705 0.538144 11.00000 0.04853 0.02634 = 0.03064 0.00077 0.01465 0.01814 N11 4 0.054502 0.817000 0.401614 11.00000 0.02251 0.02603 = 0.01609 0.00255 0.00403 0.01150 N21 4 0.310333 0.892777 0.474556 11.00000 0.02355 0.02054 = 0.01690 0.00028 0.00395 0.00737 C11 1 -0.047667 0.801693 0.415738 11.00000 0.02481 0.03865 = 0.02012 0.00529 0.00616 0.01686 AFIX 43 H11 2 -0.062010 0.853272 0.437513 11.00000 -1.20000 AFIX 0 C21 1 -0.131876 0.714066 0.399748 11.00000 0.02182 0.04284 = 0.02474 0.01014 0.00821 0.01097 AFIX 43 H21 2 -0.203683 0.705517 0.409525 11.00000 -1.20000 AFIX 0 C31 1 -0.111107 0.638458 0.369295 11.00000 0.02505 0.03160 = 0.02502 0.00670 0.00503 0.00080 AFIX 43 H31 2 -0.167984 0.577239 0.358409 11.00000 -1.20000 AFIX 0 C41 1 -0.005670 0.653392 0.354838 11.00000 0.02608 0.02548 = 0.02163 0.00260 0.00656 0.00711 AFIX 43 H41 2 0.011000 0.602453 0.334523 11.00000 -1.20000 AFIX 0 C51 1 0.074798 0.743708 0.370500 11.00000 0.02143 0.02230 = 0.01256 0.00302 0.00254 0.00768 C61 1 0.190664 0.764532 0.357931 11.00000 0.01932 0.01696 = 0.01909 0.00321 0.00465 0.00625 C71 1 0.292784 0.807147 0.436308 11.00000 0.01792 0.02049 = 0.01504 0.00164 0.00543 0.00504 C81 1 0.357921 0.757451 0.471762 11.00000 0.02589 0.02567 = 0.02372 0.00328 0.00961 0.01239 AFIX 43 H81 2 0.344479 0.697204 0.444095 11.00000 -1.20000 AFIX 0 C91 1 0.443877 0.797233 0.548959 11.00000 0.02306 0.03826 = 0.02356 0.00695 0.00455 0.01693 AFIX 43 H91 2 0.488082 0.763570 0.575400 11.00000 -1.20000 AFIX 0 C101 1 0.463846 0.885890 0.586352 11.00000 0.02187 0.03389 = 0.02061 0.00055 0.00035 0.00829 AFIX 43 H101 2 0.523691 0.914941 0.638025 11.00000 -1.20000 AFIX 0 C111 1 0.396112 0.931617 0.547925 11.00000 0.02688 0.02532 = 0.02035 -0.00396 0.00240 0.00721 AFIX 43 H111 2 0.410080 0.992740 0.573864 11.00000 -1.20000 AFIX 0 C121 1 0.199747 0.743463 0.283605 11.00000 0.02365 0.01584 = 0.01826 0.00193 0.00592 0.00629 C131 1 0.091786 0.703398 0.208195 11.00000 0.02101 0.02629 = 0.01649 0.00321 0.00668 0.00694 C141 1 0.030439 0.758685 0.181392 11.00000 0.03089 0.02809 = 0.02471 0.00092 0.00412 0.00955 AFIX 43 H141 2 0.056488 0.820656 0.210850 11.00000 -1.20000 AFIX 0 C151 1 -0.068887 0.725123 0.111957 11.00000 0.03214 0.03641 = 0.02641 0.00198 0.00075 0.01581 AFIX 43 H151 2 -0.109093 0.764991 0.094759 11.00000 -1.20000 AFIX 0 C161 1 -0.111076 0.635196 0.067023 11.00000 0.02502 0.04422 = 0.01708 0.00024 0.00336 0.01023 C171 1 -0.049325 0.579895 0.095097 11.00000 0.03778 0.03492 = 0.03241 -0.01313 -0.00258 0.01237 AFIX 43 H171 2 -0.076264 0.517556 0.066228 11.00000 -1.20000 AFIX 0 C181 1 0.051500 0.613066 0.164669 11.00000 0.03333 0.03305 = 0.02991 -0.00756 -0.00306 0.01610 AFIX 43 H181 2 0.092248 0.573587 0.181997 11.00000 -1.20000 AFIX 0 C191 1 0.314683 0.768418 0.267726 11.00000 0.02269 0.02335 = 0.01162 0.00272 0.00214 0.00810 C201 1 0.390177 0.861161 0.285707 11.00000 0.02679 0.02604 = 0.01772 -0.00242 0.00581 0.00712 AFIX 43 H201 2 0.371508 0.907482 0.312220 11.00000 -1.20000 AFIX 0 C211 1 0.492382 0.886865 0.265413 11.00000 0.02589 0.02627 = 0.01917 -0.00241 0.00555 0.00050 AFIX 43 H211 2 0.541888 0.950771 0.277811 11.00000 -1.20000 AFIX 0 C221 1 0.524312 0.821680 0.227446 11.00000 0.02115 0.03350 = 0.01224 0.00446 0.00272 0.00905 C231 1 0.448451 0.729154 0.210749 11.00000 0.03224 0.02717 = 0.02687 0.00646 0.01341 0.01557 AFIX 43 H231 2 0.467999 0.682576 0.185534 11.00000 -1.20000 AFIX 0 C241 1 0.345402 0.702709 0.229667 11.00000 0.02936 0.02033 = 0.02455 0.00410 0.00947 0.00860 AFIX 43 H241 2 0.295265 0.638919 0.216437 11.00000 -1.20000 AFIX 0 C251 1 -0.223722 0.596675 -0.008296 11.00000 0.02932 0.05992 = 0.02323 -0.00557 -0.00342 0.01185 C261 1 -0.249486 0.675459 -0.047761 11.00000 0.06019 0.09176 = 0.03331 -0.00619 -0.01238 0.04551 AFIX 137 H26A 2 -0.316550 0.648664 -0.098698 11.00000 -1.50000 H26B 2 -0.181020 0.714016 -0.060856 11.00000 -1.50000 H26C 2 -0.267309 0.713905 -0.008879 11.00000 -1.50000 AFIX 0 C271 1 -0.323734 0.543994 0.020672 11.00000 0.02627 0.18047 = 0.06381 0.03166 -0.00250 -0.01807 AFIX 137 H27A 2 -0.331361 0.586135 0.062811 11.00000 -1.50000 H27B 2 -0.308432 0.492674 0.044420 11.00000 -1.50000 H27C 2 -0.396312 0.518986 -0.026417 11.00000 -1.50000 AFIX 0 C281 1 -0.210866 0.533675 -0.075853 11.00000 0.06533 0.06517 = 0.03341 -0.01760 -0.01485 0.02438 AFIX 137 H28A 2 -0.207305 0.476833 -0.056808 11.00000 -1.50000 H28B 2 -0.138959 0.566532 -0.087788 11.00000 -1.50000 H28C 2 -0.278107 0.517333 -0.126205 11.00000 -1.50000 AFIX 0 C291 1 0.634727 0.847767 0.201755 11.00000 0.02265 0.04237 = 0.01782 0.00208 0.00583 0.00905 C301 1 0.705667 0.951822 0.223751 11.00000 0.03475 0.04605 = 0.03136 0.00089 0.01558 0.00237 AFIX 137 H30A 2 0.773811 0.964938 0.204794 11.00000 -1.50000 H30B 2 0.731787 0.973012 0.283915 11.00000 -1.50000 H30C 2 0.657165 0.984641 0.196733 11.00000 -1.50000 AFIX 0 C311 1 0.711892 0.797635 0.245780 11.00000 0.03037 0.06648 = 0.03896 0.00980 0.00984 0.02394 AFIX 137 H31A 2 0.668709 0.730174 0.229428 11.00000 -1.50000 H31B 2 0.733126 0.816648 0.305872 11.00000 -1.50000 H31C 2 0.782933 0.814189 0.230048 11.00000 -1.50000 AFIX 0 C321 1 0.598051 0.815115 0.107349 11.00000 0.03383 0.05366 = 0.02218 0.00072 0.01347 0.00864 AFIX 137 H32A 2 0.557067 0.747350 0.092869 11.00000 -1.50000 H32B 2 0.667676 0.832450 0.089889 11.00000 -1.50000 H32C 2 0.546081 0.844777 0.079240 11.00000 -1.50000 AFIX 0 ZN2 5 0.207955 0.458691 0.426938 11.00000 0.02363 0.01825 = 0.02239 0.00247 0.00517 0.00682 CL12 3 0.230061 0.510136 0.314623 11.00000 0.04110 0.02916 = 0.02632 0.01035 0.00703 0.00640 CL22 3 0.221036 0.558147 0.533336 11.00000 0.04084 0.02368 = 0.03404 -0.00117 0.01569 0.01098 N12 4 0.061931 0.340825 0.403297 11.00000 0.02221 0.02296 = 0.01887 0.00220 0.00334 0.01022 N22 4 0.315301 0.390193 0.475609 11.00000 0.01886 0.02248 = 0.01699 -0.00057 0.00379 0.00585 C12 1 -0.033435 0.341322 0.420832 11.00000 0.02328 0.02635 = 0.02223 0.00242 0.00479 0.01246 AFIX 43 H12 2 -0.035923 0.399309 0.440623 11.00000 -1.20000 AFIX 0 C22 1 -0.127789 0.261103 0.411265 11.00000 0.02117 0.03124 = 0.02484 0.00377 0.00716 0.00988 AFIX 43 H22 2 -0.194396 0.263594 0.423889 11.00000 -1.20000 AFIX 0 C32 1 -0.123653 0.176678 0.382862 11.00000 0.02219 0.02750 = 0.02367 0.00379 0.00539 0.00247 AFIX 43 H32 2 -0.187665 0.120224 0.375604 11.00000 -1.20000 AFIX 0 C42 1 -0.025347 0.175369 0.365156 11.00000 0.02563 0.02000 = 0.02047 0.00000 0.00433 0.00578 AFIX 43 H42 2 -0.020719 0.117959 0.346270 11.00000 -1.20000 AFIX 0 C52 1 0.066142 0.258530 0.375237 11.00000 0.02093 0.02109 = 0.01227 0.00087 0.00179 0.00777 C62 1 0.178472 0.263975 0.361537 11.00000 0.01885 0.01574 = 0.01861 0.00106 0.00348 0.00492 C72 1 0.280013 0.299584 0.440102 11.00000 0.01732 0.02279 = 0.01516 0.00155 0.00549 0.00644 C82 1 0.327226 0.240742 0.479309 11.00000 0.02546 0.02264 = 0.02048 0.00119 0.00702 0.01045 AFIX 43 H82 2 0.301538 0.177294 0.453702 11.00000 -1.20000 AFIX 0 C92 1 0.412527 0.275586 0.556467 11.00000 0.02620 0.03517 = 0.02478 0.00816 0.00689 0.01754 AFIX 43 H92 2 0.443791 0.235635 0.585165 11.00000 -1.20000 AFIX 0 C102 1 0.451582 0.368574 0.591181 11.00000 0.02229 0.03988 = 0.01720 0.00131 0.00023 0.01065 AFIX 43 H102 2 0.512196 0.394177 0.642937 11.00000 -1.20000 AFIX 0 C112 1 0.400953 0.423771 0.549321 11.00000 0.02179 0.02671 = 0.02026 -0.00259 0.00368 0.00441 AFIX 43 H112 2 0.427456 0.487819 0.573352 11.00000 -1.20000 AFIX 0 C122 1 0.183118 0.237515 0.286304 11.00000 0.02126 0.01642 = 0.01705 0.00081 0.00217 0.00755 C132 1 0.074430 0.203805 0.212153 11.00000 0.01944 0.02650 = 0.01411 -0.00020 0.00483 0.00563 C142 1 0.034081 0.267646 0.177176 11.00000 0.02945 0.02081 = 0.02528 -0.00028 0.00085 0.00822 AFIX 43 H142 2 0.072773 0.331799 0.202186 11.00000 -1.20000 AFIX 0 C152 1 -0.062675 0.239683 0.105621 11.00000 0.03132 0.02873 = 0.02341 0.00621 0.00260 0.01462 AFIX 43 H152 2 -0.089074 0.285185 0.083117 11.00000 -1.20000 AFIX 0 C162 1 -0.121414 0.146569 0.066454 11.00000 0.02311 0.03007 = 0.01514 0.00344 0.00589 0.00686 C172 1 -0.080592 0.082919 0.103594 11.00000 0.02989 0.02334 = 0.02195 -0.00060 0.00110 0.00349 AFIX 43 H172 2 -0.119815 0.018620 0.079211 11.00000 -1.20000 AFIX 0 C182 1 0.015456 0.110030 0.175047 11.00000 0.02837 0.02305 = 0.02344 0.00294 0.00123 0.00637 AFIX 43 H182 2 0.040893 0.064584 0.198585 11.00000 -1.20000 AFIX 0 C192 1 0.294143 0.250310 0.268581 11.00000 0.02238 0.02600 = 0.01507 0.00259 0.00382 0.00936 C202 1 0.390101 0.334018 0.297303 11.00000 0.02836 0.03202 = 0.01938 -0.00527 0.00581 0.00623 AFIX 43 H202 2 0.387486 0.383313 0.332570 11.00000 -1.20000 AFIX 0 C212 1 0.489910 0.346604 0.275116 11.00000 0.02344 0.03960 = 0.02031 -0.00695 0.00515 0.00167 AFIX 43 H212 2 0.554452 0.404270 0.296345 11.00000 -1.20000 AFIX 0 C222 1 0.498014 0.277614 0.223026 11.00000 0.02392 0.04628 = 0.01423 0.00184 0.00439 0.01286 C232 1 0.401484 0.193620 0.194813 11.00000 0.03548 0.03430 = 0.02639 0.00034 0.01325 0.01699 AFIX 43 H232 2 0.404329 0.144254 0.159777 11.00000 -1.20000 AFIX 0 C242 1 0.301712 0.180308 0.216508 11.00000 0.03188 0.02479 = 0.02554 -0.00046 0.00969 0.00697 AFIX 43 H242 2 0.237380 0.122489 0.195534 11.00000 -1.20000 AFIX 0 C252 1 -0.224620 0.114276 -0.014165 11.00000 0.02464 0.03923 = 0.01725 0.00308 0.00021 0.00606 C262 1 -0.248169 0.195438 -0.048205 11.00000 0.03719 0.05099 = 0.02256 0.00513 -0.00146 0.02040 AFIX 137 H26D 2 -0.269835 0.229610 -0.008618 11.00000 -1.50000 H26E 2 -0.312193 0.171774 -0.100994 11.00000 -1.50000 H26F 2 -0.177643 0.237199 -0.056926 11.00000 -1.50000 AFIX 0 C272 1 -0.334850 0.050376 0.001314 11.00000 0.02400 0.06526 = 0.03479 0.00986 -0.00020 0.00123 AFIX 137 H27D 2 -0.320254 -0.002114 0.023165 11.00000 -1.50000 H27E 2 -0.400027 0.026921 -0.050856 11.00000 -1.50000 H27F 2 -0.354461 0.085630 0.041489 11.00000 -1.50000 AFIX 0 C282 1 -0.196856 0.058852 -0.079439 11.00000 0.04531 0.04369 = 0.01926 -0.00216 0.00227 0.01274 AFIX 137 H28D 2 -0.124720 0.098223 -0.087786 11.00000 -1.50000 H28E 2 -0.261338 0.039339 -0.131864 11.00000 -1.50000 H28F 2 -0.186870 0.003780 -0.060141 11.00000 -1.50000 AFIX 0 C292 1 0.603437 0.289278 0.193565 11.00000 0.02584 0.06031 = 0.02004 -0.00760 0.00592 0.01190 C302 1 0.704097 0.382591 0.234809 11.00000 0.03332 0.09606 = 0.04364 -0.02221 0.01956 -0.00283 AFIX 137 H30D 2 0.678278 0.433441 0.220731 11.00000 -1.50000 H30E 2 0.770034 0.386505 0.215111 11.00000 -1.50000 H30F 2 0.728497 0.387637 0.295020 11.00000 -1.50000 AFIX 0 C312 1 0.646240 0.209872 0.211427 11.00000 0.04185 0.10585 = 0.05346 0.01125 0.01352 0.04420 AFIX 137 H31D 2 0.714464 0.218298 0.193305 11.00000 -1.50000 H31E 2 0.583759 0.150207 0.181383 11.00000 -1.50000 H31F 2 0.667838 0.210388 0.271002 11.00000 -1.50000 AFIX 0 C322 1 0.564735 0.284972 0.099661 11.00000 0.03584 0.08994 = 0.02075 0.00033 0.01230 0.01522 AFIX 137 H32D 2 0.537380 0.335570 0.087687 11.00000 -1.50000 H32E 2 0.501217 0.225034 0.071865 11.00000 -1.50000 H32F 2 0.630917 0.291565 0.079523 11.00000 -1.50000 AFIX 0 HKLF 4 REM l1340a REM wR2 = 0.0928, GooF = S = 1.041, Restrained GooF = 1.041 for all data REM R1 = 0.0348 for 8215 Fo > 4sig(Fo) and 0.0595 for all 11335 data REM 679 parameters refined using 0 restraints END WGHT 0.0422 1.4664 REM Highest difference peak 0.370, deepest hole -0.402, 1-sigma level 0.060 Q1 1 0.1105 0.8678 0.4239 11.00000 0.05 0.37 Q2 1 0.1355 0.4249 0.4294 11.00000 0.05 0.37 Q3 1 0.1410 0.5122 0.5418 11.00000 0.05 0.35 Q4 1 0.2555 0.9847 0.4275 11.00000 0.05 0.35 Q5 1 0.1363 0.7618 0.3622 11.00000 0.05 0.33 Q6 1 0.3581 0.8099 0.2950 11.00000 0.05 0.31 Q7 1 0.2374 0.4453 0.3451 11.00000 0.05 0.30 Q8 1 0.1996 0.3578 0.3128 11.00000 0.05 0.30 Q9 1 -0.2600 0.4821 -0.0408 11.00000 0.05 0.30 Q10 1 0.1654 0.4906 0.3206 11.00000 0.05 0.28 Q11 1 0.2409 0.4012 0.4488 11.00000 0.05 0.28 Q12 1 0.2717 0.7506 0.2794 11.00000 0.05 0.28 Q13 1 0.1648 1.0120 0.4170 11.00000 0.05 0.28 Q14 1 0.2784 0.5048 0.4017 11.00000 0.05 0.28 Q15 1 0.3822 0.7121 0.2043 11.00000 0.05 0.28 Q16 1 0.4770 0.7790 0.2131 11.00000 0.05 0.27 Q17 1 0.2416 0.2463 0.2774 11.00000 0.05 0.27 Q18 1 0.5818 0.8439 0.2102 11.00000 0.05 0.26 Q19 1 0.2945 0.9270 0.4495 11.00000 0.05 0.26 Q20 1 0.1369 1.0171 0.3226 11.00000 0.05 0.25 ; _shelx_res_checksum 66800 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Zn1 Zn 0.18416(2) 0.94660(2) 0.42978(2) 0.02328(9) Uani 1 1 d . . . . . Cl11 Cl 0.20044(6) 1.00664(5) 0.31976(4) 0.03424(17) Uani 1 1 d . . . . . Cl21 Cl 0.18451(6) 1.03571(5) 0.53814(4) 0.03399(17) Uani 1 1 d . . . . . N11 N 0.05450(17) 0.81700(14) 0.40161(12) 0.0215(5) Uani 1 1 d . . . . . N21 N 0.31033(17) 0.89278(14) 0.47456(12) 0.0214(5) Uani 1 1 d . . . . . C11 C -0.0477(2) 0.80169(19) 0.41574(15) 0.0268(6) Uani 1 1 d . . . . . H11 H -0.062010 0.853272 0.437513 0.032 Uiso 1 1 calc R U . . . C21 C -0.1319(2) 0.71407(19) 0.39975(16) 0.0297(6) Uani 1 1 d . . . . . H21 H -0.203683 0.705517 0.409525 0.036 Uiso 1 1 calc R U . . . C31 C -0.1111(2) 0.63846(19) 0.36929(16) 0.0305(6) Uani 1 1 d . . . . . H31 H -0.167984 0.577239 0.358409 0.037 Uiso 1 1 calc R U . . . C41 C -0.0057(2) 0.65339(18) 0.35484(15) 0.0255(6) Uani 1 1 d . . . . . H41 H 0.011000 0.602453 0.334523 0.031 Uiso 1 1 calc R U . . . C51 C 0.0748(2) 0.74371(16) 0.37050(14) 0.0196(5) Uani 1 1 d . . . . . C61 C 0.1907(2) 0.76453(16) 0.35793(15) 0.0190(5) Uani 1 1 d . . . . . C71 C 0.29278(19) 0.80715(16) 0.43631(14) 0.0185(5) Uani 1 1 d . . . . . C81 C 0.3579(2) 0.75745(18) 0.47176(16) 0.0241(6) Uani 1 1 d . . . . . H81 H 0.344479 0.697204 0.444095 0.029 Uiso 1 1 calc R U . . . C91 C 0.4439(2) 0.79723(19) 0.54896(16) 0.0274(6) Uani 1 1 d . . . . . H91 H 0.488082 0.763570 0.575400 0.033 Uiso 1 1 calc R U . . . C101 C 0.4638(2) 0.88589(18) 0.58635(16) 0.0278(6) Uani 1 1 d . . . . . H101 H 0.523691 0.914941 0.638025 0.033 Uiso 1 1 calc R U . . . C111 C 0.3961(2) 0.93162(18) 0.54792(16) 0.0266(6) Uani 1 1 d . . . . . H111 H 0.410080 0.992740 0.573864 0.032 Uiso 1 1 calc R U . . . C121 C 0.1997(2) 0.74346(16) 0.28361(15) 0.0198(5) Uani 1 1 d . . . . . C131 C 0.0918(2) 0.70340(17) 0.20819(15) 0.0217(5) Uani 1 1 d . . . . . C141 C 0.0304(2) 0.75869(19) 0.18139(16) 0.0297(6) Uani 1 1 d . . . . . H141 H 0.056488 0.820656 0.210850 0.036 Uiso 1 1 calc R U . . . C151 C -0.0689(2) 0.7251(2) 0.11196(17) 0.0330(7) Uani 1 1 d . . . . . H151 H -0.109093 0.764991 0.094759 0.040 Uiso 1 1 calc R U . . . C161 C -0.1111(2) 0.6352(2) 0.06702(16) 0.0307(6) Uani 1 1 d . . . . . C171 C -0.0493(2) 0.5799(2) 0.09510(18) 0.0397(7) Uani 1 1 d . . . . . H171 H -0.076264 0.517556 0.066228 0.048 Uiso 1 1 calc R U . . . C181 C 0.0515(2) 0.61307(19) 0.16467(17) 0.0349(7) Uani 1 1 d . . . . . H181 H 0.092248 0.573587 0.181997 0.042 Uiso 1 1 calc R U . . . C191 C 0.3147(2) 0.76842(17) 0.26773(14) 0.0202(5) Uani 1 1 d . . . . . C201 C 0.3902(2) 0.86116(18) 0.28571(15) 0.0250(6) Uani 1 1 d . . . . . H201 H 0.371508 0.907482 0.312220 0.030 Uiso 1 1 calc R U . . . C211 C 0.4924(2) 0.88686(18) 0.26541(15) 0.0271(6) Uani 1 1 d . . . . . H211 H 0.541888 0.950771 0.277811 0.033 Uiso 1 1 calc R U . . . C221 C 0.5243(2) 0.82168(18) 0.22745(15) 0.0232(6) Uani 1 1 d . . . . . C231 C 0.4485(2) 0.72915(18) 0.21075(16) 0.0266(6) Uani 1 1 d . . . . . H231 H 0.467999 0.682576 0.185534 0.032 Uiso 1 1 calc R U . . . C241 C 0.3454(2) 0.70271(17) 0.22967(16) 0.0248(6) Uani 1 1 d . . . . . H241 H 0.295265 0.638919 0.216437 0.030 Uiso 1 1 calc R U . . . C251 C -0.2237(2) 0.5967(2) -0.00830(18) 0.0423(8) Uani 1 1 d . . . . . C261 C -0.2495(3) 0.6755(3) -0.0478(2) 0.0644(11) Uani 1 1 d . . . . . H26A H -0.316550 0.648664 -0.098698 0.097 Uiso 1 1 calc R U . . . H26B H -0.181020 0.714016 -0.060856 0.097 Uiso 1 1 calc R U . . . H26C H -0.267309 0.713905 -0.008879 0.097 Uiso 1 1 calc R U . . . C271 C -0.3237(3) 0.5440(4) 0.0207(3) 0.109(2) Uani 1 1 d . . . . . H27A H -0.331361 0.586135 0.062811 0.163 Uiso 1 1 calc R U . . . H27B H -0.308432 0.492674 0.044420 0.163 Uiso 1 1 calc R U . . . H27C H -0.396312 0.518986 -0.026417 0.163 Uiso 1 1 calc R U . . . C281 C -0.2109(3) 0.5337(3) -0.0759(2) 0.0632(11) Uani 1 1 d . . . . . H28A H -0.207305 0.476833 -0.056808 0.095 Uiso 1 1 calc R U . . . H28B H -0.138959 0.566532 -0.087788 0.095 Uiso 1 1 calc R U . . . H28C H -0.278107 0.517333 -0.126205 0.095 Uiso 1 1 calc R U . . . C291 C 0.6347(2) 0.84777(19) 0.20176(16) 0.0289(6) Uani 1 1 d . . . . . C301 C 0.7057(2) 0.9518(2) 0.22375(18) 0.0403(8) Uani 1 1 d . . . . . H30A H 0.773811 0.964938 0.204794 0.060 Uiso 1 1 calc R U . . . H30B H 0.731787 0.973012 0.283915 0.060 Uiso 1 1 calc R U . . . H30C H 0.657165 0.984641 0.196733 0.060 Uiso 1 1 calc R U . . . C311 C 0.7119(2) 0.7976(2) 0.24578(19) 0.0440(8) Uani 1 1 d . . . . . H31A H 0.668709 0.730174 0.229428 0.066 Uiso 1 1 calc R U . . . H31B H 0.733126 0.816648 0.305872 0.066 Uiso 1 1 calc R U . . . H31C H 0.782933 0.814189 0.230048 0.066 Uiso 1 1 calc R U . . . C321 C 0.5981(2) 0.8151(2) 0.10735(17) 0.0382(7) Uani 1 1 d . . . . . H32A H 0.557067 0.747350 0.092869 0.057 Uiso 1 1 calc R U . . . H32B H 0.667676 0.832450 0.089889 0.057 Uiso 1 1 calc R U . . . H32C H 0.546081 0.844777 0.079240 0.057 Uiso 1 1 calc R U . . . Zn2 Zn 0.20796(2) 0.45869(2) 0.42694(2) 0.02230(8) Uani 1 1 d . . . . . Cl12 Cl 0.23006(6) 0.51014(5) 0.31462(4) 0.03456(17) Uani 1 1 d . . . . . Cl22 Cl 0.22104(6) 0.55815(4) 0.53334(4) 0.03284(16) Uani 1 1 d . . . . . N12 N 0.06193(17) 0.34083(14) 0.40330(12) 0.0217(5) Uani 1 1 d . . . . . N22 N 0.31530(16) 0.39019(14) 0.47561(12) 0.0207(5) Uani 1 1 d . . . . . C12 C -0.0334(2) 0.34132(18) 0.42083(15) 0.0238(6) Uani 1 1 d . . . . . H12 H -0.035923 0.399309 0.440623 0.029 Uiso 1 1 calc R U . . . C22 C -0.1278(2) 0.26110(18) 0.41127(16) 0.0259(6) Uani 1 1 d . . . . . H22 H -0.194396 0.263594 0.423889 0.031 Uiso 1 1 calc R U . . . C32 C -0.1237(2) 0.17668(18) 0.38286(16) 0.0269(6) Uani 1 1 d . . . . . H32 H -0.187665 0.120224 0.375604 0.032 Uiso 1 1 calc R U . . . C42 C -0.0253(2) 0.17537(17) 0.36516(15) 0.0237(6) Uani 1 1 d . . . . . H42 H -0.020719 0.117959 0.346270 0.028 Uiso 1 1 calc R U . . . C52 C 0.0661(2) 0.25853(16) 0.37524(14) 0.0191(5) Uani 1 1 d . . . . . C62 C 0.1785(2) 0.26397(16) 0.36154(15) 0.0189(5) Uani 1 1 d . . . . . C72 C 0.28001(19) 0.29958(16) 0.44010(14) 0.0188(5) Uani 1 1 d . . . . . C82 C 0.3272(2) 0.24074(17) 0.47931(15) 0.0228(6) Uani 1 1 d . . . . . H82 H 0.301538 0.177294 0.453702 0.027 Uiso 1 1 calc R U . . . C92 C 0.4125(2) 0.27559(19) 0.55647(16) 0.0272(6) Uani 1 1 d . . . . . H92 H 0.443791 0.235635 0.585165 0.033 Uiso 1 1 calc R U . . . C102 C 0.4516(2) 0.36857(19) 0.59118(16) 0.0284(6) Uani 1 1 d . . . . . H102 H 0.512196 0.394177 0.642937 0.034 Uiso 1 1 calc R U . . . C112 C 0.4010(2) 0.42377(18) 0.54932(15) 0.0254(6) Uani 1 1 d . . . . . H112 H 0.427456 0.487819 0.573352 0.030 Uiso 1 1 calc R U . . . C122 C 0.1831(2) 0.23752(16) 0.28630(15) 0.0192(5) Uani 1 1 d . . . . . C132 C 0.0744(2) 0.20380(17) 0.21215(15) 0.0212(5) Uani 1 1 d . . . . . C142 C 0.0341(2) 0.26765(18) 0.17718(16) 0.0276(6) Uani 1 1 d . . . . . H142 H 0.072773 0.331799 0.202186 0.033 Uiso 1 1 calc R U . . . C152 C -0.0627(2) 0.23968(18) 0.10562(16) 0.0282(6) Uani 1 1 d . . . . . H152 H -0.089074 0.285185 0.083117 0.034 Uiso 1 1 calc R U . . . C162 C -0.1214(2) 0.14657(18) 0.06645(15) 0.0238(6) Uani 1 1 d . . . . . C172 C -0.0806(2) 0.08292(18) 0.10359(16) 0.0288(6) Uani 1 1 d . . . . . H172 H -0.119815 0.018620 0.079211 0.035 Uiso 1 1 calc R U . . . C182 C 0.0155(2) 0.11003(18) 0.17505(16) 0.0275(6) Uani 1 1 d . . . . . H182 H 0.040893 0.064584 0.198585 0.033 Uiso 1 1 calc R U . . . C192 C 0.2941(2) 0.25031(17) 0.26858(15) 0.0217(5) Uani 1 1 d . . . . . C202 C 0.3901(2) 0.33402(19) 0.29730(16) 0.0291(6) Uani 1 1 d . . . . . H202 H 0.387486 0.383313 0.332570 0.035 Uiso 1 1 calc R U . . . C212 C 0.4899(2) 0.3466(2) 0.27512(16) 0.0318(7) Uani 1 1 d . . . . . H212 H 0.554452 0.404270 0.296345 0.038 Uiso 1 1 calc R U . . . C222 C 0.4980(2) 0.2776(2) 0.22303(15) 0.0289(6) Uani 1 1 d . . . . . C232 C 0.4015(2) 0.19362(19) 0.19481(17) 0.0307(6) Uani 1 1 d . . . . . H232 H 0.404329 0.144254 0.159777 0.037 Uiso 1 1 calc R U . . . C242 C 0.3017(2) 0.18031(18) 0.21651(16) 0.0287(6) Uani 1 1 d . . . . . H242 H 0.237380 0.122489 0.195534 0.034 Uiso 1 1 calc R U . . . C252 C -0.2246(2) 0.11428(19) -0.01417(16) 0.0303(6) Uani 1 1 d . . . . . C262 C -0.2482(2) 0.1954(2) -0.04821(17) 0.0384(7) Uani 1 1 d . . . . . H26D H -0.269835 0.229610 -0.008618 0.058 Uiso 1 1 calc R U . . . H26E H -0.312193 0.171774 -0.100994 0.058 Uiso 1 1 calc R U . . . H26F H -0.177643 0.237199 -0.056926 0.058 Uiso 1 1 calc R U . . . C272 C -0.3348(2) 0.0504(2) 0.00131(19) 0.0477(9) Uani 1 1 d . . . . . H27D H -0.320254 -0.002114 0.023165 0.072 Uiso 1 1 calc R U . . . H27E H -0.400027 0.026921 -0.050856 0.072 Uiso 1 1 calc R U . . . H27F H -0.354461 0.085630 0.041489 0.072 Uiso 1 1 calc R U . . . C282 C -0.1969(3) 0.0589(2) -0.07944(17) 0.0395(7) Uani 1 1 d . . . . . H28D H -0.124720 0.098223 -0.087786 0.059 Uiso 1 1 calc R U . . . H28E H -0.261338 0.039339 -0.131864 0.059 Uiso 1 1 calc R U . . . H28F H -0.186870 0.003780 -0.060141 0.059 Uiso 1 1 calc R U . . . C292 C 0.6034(2) 0.2893(2) 0.19357(17) 0.0379(7) Uani 1 1 d . . . . . C302 C 0.7041(3) 0.3826(3) 0.2348(2) 0.0659(12) Uani 1 1 d . . . . . H30D H 0.678278 0.433441 0.220731 0.099 Uiso 1 1 calc R U . . . H30E H 0.770034 0.386505 0.215111 0.099 Uiso 1 1 calc R U . . . H30F H 0.728497 0.387637 0.295020 0.099 Uiso 1 1 calc R U . . . C312 C 0.6462(3) 0.2099(3) 0.2114(2) 0.0633(11) Uani 1 1 d . . . . . H31D H 0.714464 0.218298 0.193305 0.095 Uiso 1 1 calc R U . . . H31E H 0.583759 0.150207 0.181383 0.095 Uiso 1 1 calc R U . . . H31F H 0.667838 0.210388 0.271002 0.095 Uiso 1 1 calc R U . . . C322 C 0.5647(3) 0.2850(3) 0.09966(17) 0.0512(9) Uani 1 1 d . . . . . H32D H 0.537380 0.335570 0.087687 0.077 Uiso 1 1 calc R U . . . H32E H 0.501217 0.225034 0.071865 0.077 Uiso 1 1 calc R U . . . H32F H 0.630917 0.291565 0.079523 0.077 Uiso 1 1 calc R U . . . 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 0.02772(16) 0.02004(16) 0.02052(17) 0.00191(12) 0.00420(12) 0.01046(13) Cl11 0.0469(4) 0.0294(4) 0.0253(4) 0.0100(3) 0.0082(3) 0.0146(3) Cl21 0.0485(4) 0.0263(4) 0.0306(4) 0.0008(3) 0.0147(3) 0.0181(3) N11 0.0225(11) 0.0260(12) 0.0161(11) 0.0026(9) 0.0040(9) 0.0115(9) N21 0.0236(11) 0.0205(11) 0.0169(11) 0.0003(9) 0.0040(9) 0.0074(9) C11 0.0248(13) 0.0386(16) 0.0201(14) 0.0053(12) 0.0062(11) 0.0169(12) C21 0.0218(13) 0.0428(17) 0.0247(15) 0.0101(13) 0.0082(11) 0.0110(12) C31 0.0250(14) 0.0316(15) 0.0250(15) 0.0067(12) 0.0050(11) 0.0008(12) C41 0.0261(13) 0.0255(14) 0.0216(14) 0.0026(11) 0.0066(11) 0.0071(11) C51 0.0214(12) 0.0223(13) 0.0126(13) 0.0030(10) 0.0025(10) 0.0077(10) C61 0.0193(12) 0.0170(12) 0.0191(14) 0.0032(10) 0.0046(10) 0.0062(10) C71 0.0179(12) 0.0205(13) 0.0150(13) 0.0016(10) 0.0054(10) 0.0050(10) C81 0.0259(13) 0.0257(14) 0.0237(14) 0.0033(11) 0.0096(11) 0.0124(11) C91 0.0231(13) 0.0383(16) 0.0236(15) 0.0070(12) 0.0045(11) 0.0169(12) C101 0.0219(13) 0.0339(15) 0.0206(14) 0.0005(12) 0.0003(11) 0.0083(11) C111 0.0269(14) 0.0253(14) 0.0203(14) -0.0040(11) 0.0024(11) 0.0072(11) C121 0.0236(12) 0.0158(12) 0.0183(13) 0.0019(10) 0.0059(10) 0.0063(10) C131 0.0210(12) 0.0263(14) 0.0165(13) 0.0032(11) 0.0067(10) 0.0069(11) C141 0.0309(14) 0.0281(15) 0.0247(15) 0.0009(12) 0.0041(12) 0.0095(12) C151 0.0321(15) 0.0364(16) 0.0264(16) 0.0020(13) 0.0007(12) 0.0158(13) C161 0.0250(14) 0.0442(17) 0.0171(14) 0.0002(12) 0.0034(11) 0.0102(12) C171 0.0378(16) 0.0349(17) 0.0324(17) -0.0131(13) -0.0026(13) 0.0124(14) C181 0.0333(15) 0.0330(16) 0.0299(16) -0.0076(13) -0.0031(12) 0.0161(13) C191 0.0227(12) 0.0234(13) 0.0116(12) 0.0027(10) 0.0021(10) 0.0081(10) C201 0.0268(13) 0.0260(14) 0.0177(14) -0.0024(11) 0.0058(11) 0.0071(11) C211 0.0259(13) 0.0263(14) 0.0192(14) -0.0024(11) 0.0056(11) 0.0005(11) C221 0.0211(12) 0.0335(15) 0.0122(13) 0.0045(11) 0.0027(10) 0.0090(11) C231 0.0322(14) 0.0272(14) 0.0269(15) 0.0065(12) 0.0134(12) 0.0156(12) C241 0.0294(14) 0.0203(13) 0.0246(15) 0.0041(11) 0.0095(11) 0.0086(11) C251 0.0293(15) 0.060(2) 0.0232(16) -0.0056(14) -0.0034(12) 0.0118(14) C261 0.060(2) 0.092(3) 0.033(2) -0.0062(19) -0.0124(16) 0.046(2) C271 0.026(2) 0.180(5) 0.064(3) 0.032(3) -0.0025(18) -0.018(3) C281 0.065(2) 0.065(2) 0.033(2) -0.0176(17) -0.0148(17) 0.024(2) C291 0.0226(13) 0.0424(17) 0.0178(14) 0.0021(12) 0.0058(11) 0.0090(12) C301 0.0347(16) 0.0461(18) 0.0314(17) 0.0009(14) 0.0156(13) 0.0024(14) C311 0.0304(16) 0.066(2) 0.0390(19) 0.0098(16) 0.0098(14) 0.0239(15) C321 0.0338(15) 0.0537(19) 0.0222(15) 0.0007(13) 0.0135(12) 0.0086(14) Zn2 0.02363(16) 0.01825(16) 0.02239(17) 0.00247(12) 0.00517(12) 0.00682(12) Cl12 0.0411(4) 0.0292(4) 0.0263(4) 0.0103(3) 0.0070(3) 0.0064(3) Cl22 0.0408(4) 0.0237(3) 0.0340(4) -0.0012(3) 0.0157(3) 0.0110(3) N12 0.0222(11) 0.0230(11) 0.0189(11) 0.0022(9) 0.0033(9) 0.0102(9) N22 0.0189(10) 0.0225(11) 0.0170(11) -0.0006(9) 0.0038(8) 0.0059(9) C12 0.0233(13) 0.0264(14) 0.0222(14) 0.0024(11) 0.0048(11) 0.0125(11) C22 0.0212(13) 0.0312(15) 0.0248(15) 0.0038(12) 0.0072(11) 0.0099(11) C32 0.0222(13) 0.0275(15) 0.0237(15) 0.0038(11) 0.0054(11) 0.0025(11) C42 0.0256(13) 0.0200(13) 0.0205(14) 0.0000(11) 0.0043(11) 0.0058(11) C52 0.0209(12) 0.0211(13) 0.0123(12) 0.0009(10) 0.0018(10) 0.0078(10) C62 0.0188(12) 0.0157(12) 0.0186(13) 0.0011(10) 0.0035(10) 0.0049(10) C72 0.0173(12) 0.0228(13) 0.0152(13) 0.0015(10) 0.0055(10) 0.0064(10) C82 0.0255(13) 0.0226(13) 0.0205(14) 0.0012(11) 0.0070(11) 0.0105(11) C92 0.0262(14) 0.0352(16) 0.0248(15) 0.0082(12) 0.0069(11) 0.0175(12) C102 0.0223(13) 0.0399(16) 0.0172(14) 0.0013(12) 0.0002(11) 0.0107(12) C112 0.0218(13) 0.0267(14) 0.0203(14) -0.0026(11) 0.0037(11) 0.0044(11) C122 0.0213(12) 0.0164(12) 0.0170(13) 0.0008(10) 0.0022(10) 0.0076(10) C132 0.0194(12) 0.0265(14) 0.0141(13) -0.0002(10) 0.0048(10) 0.0056(10) C142 0.0294(14) 0.0208(13) 0.0253(15) -0.0003(11) 0.0008(11) 0.0082(11) C152 0.0313(14) 0.0287(15) 0.0234(15) 0.0062(12) 0.0026(11) 0.0146(12) C162 0.0231(13) 0.0301(14) 0.0151(13) 0.0034(11) 0.0059(10) 0.0069(11) C172 0.0299(14) 0.0233(14) 0.0220(14) -0.0006(11) 0.0011(11) 0.0035(11) C182 0.0284(14) 0.0230(14) 0.0234(15) 0.0029(11) 0.0012(11) 0.0064(11) C192 0.0224(12) 0.0260(14) 0.0151(13) 0.0026(10) 0.0038(10) 0.0094(11) C202 0.0284(14) 0.0320(15) 0.0194(14) -0.0053(12) 0.0058(11) 0.0062(12) C212 0.0234(13) 0.0396(17) 0.0203(14) -0.0069(12) 0.0051(11) 0.0017(12) C222 0.0239(13) 0.0463(17) 0.0142(13) 0.0018(12) 0.0044(10) 0.0129(12) C232 0.0355(15) 0.0343(16) 0.0264(15) 0.0003(12) 0.0132(12) 0.0170(13) C242 0.0319(14) 0.0248(14) 0.0255(15) -0.0005(11) 0.0097(12) 0.0070(11) C252 0.0246(13) 0.0392(16) 0.0173(14) 0.0031(12) 0.0002(11) 0.0061(12) C262 0.0372(16) 0.0510(19) 0.0226(16) 0.0051(14) -0.0015(12) 0.0204(14) C272 0.0240(15) 0.065(2) 0.0348(18) 0.0099(16) -0.0002(13) 0.0012(14) C282 0.0453(17) 0.0437(18) 0.0193(15) -0.0022(13) 0.0023(13) 0.0127(14) C292 0.0258(14) 0.060(2) 0.0200(15) -0.0076(14) 0.0059(11) 0.0119(14) C302 0.0333(18) 0.096(3) 0.044(2) -0.022(2) 0.0196(16) -0.0028(18) C312 0.0419(19) 0.106(3) 0.053(2) 0.011(2) 0.0135(17) 0.044(2) C322 0.0358(17) 0.090(3) 0.0208(16) 0.0003(16) 0.0123(13) 0.0152(17) 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' Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _diffrn_orient_matrix_type _diffrn_orient_matrix_UB_11 _diffrn_orient_matrix_UB_12 _diffrn_orient_matrix_UB_13 _diffrn_orient_matrix_UB_21 _diffrn_orient_matrix_UB_22 _diffrn_orient_matrix_UB_23 _diffrn_orient_matrix_UB_31 _diffrn_orient_matrix_UB_32 _diffrn_orient_matrix_UB_33 'Nonius RMAT' 0.0232558 0.0574881 -0.0234236 -0.0450023 0.0257107 0.0280425 0.0711412 0.0295869 0.0499738 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 N11 Zn1 N21 91.16(8) . . ? N11 Zn1 Cl11 113.22(6) . . ? N21 Zn1 Cl11 112.57(6) . . ? N11 Zn1 Cl21 111.81(6) . . ? N21 Zn1 Cl21 106.09(6) . . ? Cl11 Zn1 Cl21 118.45(3) . . ? C11 N11 C51 118.9(2) . . ? C11 N11 Zn1 122.80(18) . . ? C51 N11 Zn1 118.27(15) . . ? C111 N21 C71 119.0(2) . . ? C111 N21 Zn1 122.25(17) . . ? C71 N21 Zn1 117.61(15) . . ? N11 C11 C21 122.2(3) . . ? N11 C11 H11 118.9 . . ? C21 C11 H11 118.9 . . ? C11 C21 C31 119.3(2) . . ? C11 C21 H21 120.3 . . ? C31 C21 H21 120.3 . . ? C21 C31 C41 118.9(2) . . ? C21 C31 H31 120.5 . . ? C41 C31 H31 120.5 . . ? C51 C41 C31 119.0(2) . . ? C51 C41 H41 120.5 . . ? C31 C41 H41 120.5 . . ? N11 C51 C41 121.6(2) . . ? N11 C51 C61 116.6(2) . . ? C41 C51 C61 121.8(2) . . ? C121 C61 C51 121.8(2) . . ? C121 C61 C71 124.3(2) . . ? C51 C61 C71 113.9(2) . . ? N21 C71 C81 121.5(2) . . ? N21 C71 C61 116.6(2) . . ? C81 C71 C61 121.5(2) . . ? C71 C81 C91 118.9(2) . . ? C71 C81 H81 120.6 . . ? C91 C81 H81 120.6 . . ? C101 C91 C81 119.2(2) . . ? C101 C91 H91 120.4 . . ? C81 C91 H91 120.4 . . ? C111 C101 C91 119.1(2) . . ? C111 C101 H101 120.5 . . ? C91 C101 H101 120.5 . . ? N21 C111 C101 122.3(2) . . ? N21 C111 H111 118.9 . . ? C101 C111 H111 118.9 . . ? C61 C121 C191 123.2(2) . . ? C61 C121 C131 120.2(2) . . ? C191 C121 C131 116.2(2) . . ? C141 C131 C181 118.5(2) . . ? C141 C131 C121 118.9(2) . . ? C181 C131 C121 122.7(2) . . ? C131 C141 C151 120.9(3) . . ? C131 C141 H141 119.5 . . ? C151 C141 H141 119.5 . . ? C161 C151 C141 121.9(3) . . ? C161 C151 H151 119.0 . . ? C141 C151 H151 119.0 . . ? C151 C161 C171 116.6(2) . . ? C151 C161 C251 122.0(3) . . ? C171 C161 C251 121.3(3) . . ? C161 C171 C181 122.1(3) . . ? C161 C171 H171 119.0 . . ? C181 C171 H171 119.0 . . ? C131 C181 C171 120.0(3) . . ? C131 C181 H181 120.0 . . ? C171 C181 H181 120.0 . . ? C241 C191 C201 117.9(2) . . ? C241 C191 C121 122.2(2) . . ? C201 C191 C121 119.7(2) . . ? C211 C201 C191 120.9(2) . . ? C211 C201 H201 119.6 . . ? C191 C201 H201 119.6 . . ? C201 C211 C221 121.8(2) . . ? C201 C211 H211 119.1 . . ? C221 C211 H211 119.1 . . ? C211 C221 C231 116.6(2) . . ? C211 C221 C291 123.3(2) . . ? C231 C221 C291 120.1(2) . . ? C241 C231 C221 122.2(2) . . ? C241 C231 H231 118.9 . . ? C221 C231 H231 118.9 . . ? C231 C241 C191 120.7(2) . . ? C231 C241 H241 119.7 . . ? C191 C241 H241 119.7 . . ? C271 C251 C281 111.1(3) . . ? C271 C251 C261 109.4(3) . . ? C281 C251 C261 106.3(3) . . ? C271 C251 C161 108.2(3) . . ? C281 C251 C161 110.5(2) . . ? C261 C251 C161 111.4(3) . . ? C251 C261 H26A 109.5 . . ? C251 C261 H26B 109.5 . . ? H26A C261 H26B 109.5 . . ? C251 C261 H26C 109.5 . . ? H26A C261 H26C 109.5 . . ? H26B C261 H26C 109.5 . . ? C251 C271 H27A 109.5 . . ? C251 C271 H27B 109.5 . . ? H27A C271 H27B 109.5 . . ? C251 C271 H27C 109.5 . . ? H27A C271 H27C 109.5 . . ? H27B C271 H27C 109.5 . . ? C251 C281 H28A 109.5 . . ? C251 C281 H28B 109.5 . . ? H28A C281 H28B 109.5 . . ? C251 C281 H28C 109.5 . . ? H28A C281 H28C 109.5 . . ? H28B C281 H28C 109.5 . . ? C301 C291 C221 112.7(2) . . ? C301 C291 C311 108.6(2) . . ? C221 C291 C311 108.8(2) . . ? C301 C291 C321 108.7(2) . . ? C221 C291 C321 108.6(2) . . ? C311 C291 C321 109.3(2) . . ? C291 C301 H30A 109.5 . . ? C291 C301 H30B 109.5 . . ? H30A C301 H30B 109.5 . . ? C291 C301 H30C 109.5 . . ? H30A C301 H30C 109.5 . . ? H30B C301 H30C 109.5 . . ? C291 C311 H31A 109.5 . . ? C291 C311 H31B 109.5 . . ? H31A C311 H31B 109.5 . . ? C291 C311 H31C 109.5 . . ? H31A C311 H31C 109.5 . . ? H31B C311 H31C 109.5 . . ? C291 C321 H32A 109.5 . . ? C291 C321 H32B 109.5 . . ? H32A C321 H32B 109.5 . . ? C291 C321 H32C 109.5 . . ? H32A C321 H32C 109.5 . . ? H32B C321 H32C 109.5 . . ? N12 Zn2 N22 91.54(8) . . ? N12 Zn2 Cl12 113.27(6) . . ? N22 Zn2 Cl12 114.93(6) . . ? N12 Zn2 Cl22 109.47(6) . . ? N22 Zn2 Cl22 105.58(6) . . ? Cl12 Zn2 Cl22 118.60(3) . . ? C12 N12 C52 119.0(2) . . ? C12 N12 Zn2 122.58(17) . . ? C52 N12 Zn2 118.15(16) . . ? C112 N22 C72 118.8(2) . . ? C112 N22 Zn2 123.09(17) . . ? C72 N22 Zn2 116.43(15) . . ? N12 C12 C22 122.5(2) . . ? N12 C12 H12 118.7 . . ? C22 C12 H12 118.7 . . ? C12 C22 C32 118.6(2) . . ? C12 C22 H22 120.7 . . ? C32 C22 H22 120.7 . . ? C42 C32 C22 119.3(2) . . ? C42 C32 H32 120.3 . . ? C22 C32 H32 120.3 . . ? C52 C42 C32 119.3(2) . . ? C52 C42 H42 120.4 . . ? C32 C42 H42 120.4 . . ? N12 C52 C42 121.2(2) . . ? N12 C52 C62 115.5(2) . . ? C42 C52 C62 123.2(2) . . ? C122 C62 C72 125.5(2) . . ? C122 C62 C52 122.0(2) . . ? C72 C62 C52 112.51(19) . . ? N22 C72 C82 121.3(2) . . ? N22 C72 C62 116.6(2) . . ? C82 C72 C62 121.7(2) . . ? C72 C82 C92 119.1(2) . . ? C72 C82 H82 120.4 . . ? C92 C82 H82 120.4 . . ? C102 C92 C82 119.5(2) . . ? C102 C92 H92 120.3 . . ? C82 C92 H92 120.3 . . ? C92 C102 C112 118.7(2) . . ? C92 C102 H102 120.6 . . ? C112 C102 H102 120.6 . . ? N22 C112 C102 122.4(2) . . ? N22 C112 H112 118.8 . . ? C102 C112 H112 118.8 . . ? C62 C122 C192 123.6(2) . . ? C62 C122 C132 120.1(2) . . ? C192 C122 C132 115.8(2) . . ? C142 C132 C182 118.5(2) . . ? C142 C132 C122 119.3(2) . . ? C182 C132 C122 122.2(2) . . ? C132 C142 C152 121.1(2) . . ? C132 C142 H142 119.5 . . ? C152 C142 H142 119.5 . . ? C162 C152 C142 121.4(2) . . ? C162 C152 H152 119.3 . . ? C142 C152 H152 119.3 . . ? C152 C162 C172 116.6(2) . . ? C152 C162 C252 122.6(2) . . ? C172 C162 C252 120.8(2) . . ? C182 C172 C162 122.4(2) . . ? C182 C172 H172 118.8 . . ? C162 C172 H172 118.8 . . ? C172 C182 C132 120.0(2) . . ? C172 C182 H182 120.0 . . ? C132 C182 H182 120.0 . . ? C202 C192 C242 117.4(2) . . ? C202 C192 C122 121.9(2) . . ? C242 C192 C122 120.4(2) . . ? C192 C202 C212 120.9(2) . . ? C192 C202 H202 119.5 . . ? C212 C202 H202 119.5 . . ? C222 C212 C202 122.0(2) . . ? C222 C212 H212 119.0 . . ? C202 C212 H212 119.0 . . ? C212 C222 C232 116.6(2) . . ? C212 C222 C292 124.2(2) . . ? C232 C222 C292 119.2(2) . . ? C242 C232 C222 121.8(2) . . ? C242 C232 H232 119.1 . . ? C222 C232 H232 119.1 . . ? C232 C242 C192 121.1(2) . . ? C232 C242 H242 119.4 . . ? C192 C242 H242 119.4 . . ? C262 C252 C162 112.3(2) . . ? C262 C252 C272 109.1(2) . . ? C162 C252 C272 109.3(2) . . ? C262 C252 C282 108.4(2) . . ? C162 C252 C282 108.7(2) . . ? C272 C252 C282 109.0(2) . . ? C252 C262 H26D 109.5 . . ? C252 C262 H26E 109.5 . . ? H26D C262 H26E 109.5 . . ? C252 C262 H26F 109.5 . . ? H26D C262 H26F 109.5 . . ? H26E C262 H26F 109.5 . . ? C252 C272 H27D 109.5 . . ? C252 C272 H27E 109.5 . . ? H27D C272 H27E 109.5 . . ? C252 C272 H27F 109.5 . . ? H27D C272 H27F 109.5 . . ? H27E C272 H27F 109.5 . . ? C252 C282 H28D 109.5 . . ? C252 C282 H28E 109.5 . . ? H28D C282 H28E 109.5 . . ? C252 C282 H28F 109.5 . . ? H28D C282 H28F 109.5 . . ? H28E C282 H28F 109.5 . . ? C302 C292 C222 112.3(2) . . ? C302 C292 C312 109.3(3) . . ? C222 C292 C312 109.9(3) . . ? C302 C292 C322 108.1(3) . . ? C222 C292 C322 108.3(2) . . ? C312 C292 C322 108.9(3) . . ? C292 C302 H30D 109.5 . . ? C292 C302 H30E 109.5 . . ? H30D C302 H30E 109.5 . . ? C292 C302 H30F 109.5 . . ? H30D C302 H30F 109.5 . . ? H30E C302 H30F 109.5 . . ? C292 C312 H31D 109.5 . . ? C292 C312 H31E 109.5 . . ? H31D C312 H31E 109.5 . . ? C292 C312 H31F 109.5 . . ? H31D C312 H31F 109.5 . . ? H31E C312 H31F 109.5 . . ? C292 C322 H32D 109.5 . . ? C292 C322 H32E 109.5 . . ? H32D C322 H32E 109.5 . . ? C292 C322 H32F 109.5 . . ? H32D C322 H32F 109.5 . . ? H32E C322 H32F 109.5 . . ? 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 N11 2.051(2) . ? Zn1 N21 2.064(2) . ? Zn1 Cl11 2.2045(7) . ? Zn1 Cl21 2.2164(7) . ? N11 C11 1.346(3) . ? N11 C51 1.350(3) . ? N21 C111 1.349(3) . ? N21 C71 1.350(3) . ? C11 C21 1.373(4) . ? C11 H11 0.9500 . ? C21 C31 1.382(4) . ? C21 H21 0.9500 . ? C31 C41 1.390(4) . ? C31 H31 0.9500 . ? C41 C51 1.386(3) . ? C41 H41 0.9500 . ? C51 C61 1.493(3) . ? C61 C121 1.333(3) . ? C61 C71 1.503(3) . ? C71 C81 1.380(3) . ? C81 C91 1.396(3) . ? C81 H81 0.9500 . ? C91 C101 1.378(4) . ? C91 H91 0.9500 . ? C101 C111 1.371(4) . ? C101 H101 0.9500 . ? C111 H111 0.9500 . ? C121 C191 1.502(3) . ? C121 C131 1.509(3) . ? C131 C141 1.378(4) . ? C131 C181 1.385(4) . ? C141 C151 1.388(4) . ? C141 H141 0.9500 . ? C151 C161 1.385(4) . ? C151 H151 0.9500 . ? C161 C171 1.387(4) . ? C161 C251 1.542(4) . ? C171 C181 1.400(4) . ? C171 H171 0.9500 . ? C181 H181 0.9500 . ? C191 C241 1.387(3) . ? C191 C201 1.391(3) . ? C201 C211 1.388(3) . ? C201 H201 0.9500 . ? C211 C221 1.390(4) . ? C211 H211 0.9500 . ? C221 C231 1.392(4) . ? C221 C291 1.535(3) . ? C231 C241 1.385(3) . ? C231 H231 0.9500 . ? C241 H241 0.9500 . ? C251 C271 1.510(5) . ? C251 C281 1.531(4) . ? C251 C261 1.538(5) . ? C261 H26A 0.9800 . ? C261 H26B 0.9800 . ? C261 H26C 0.9800 . ? C271 H27A 0.9800 . ? C271 H27B 0.9800 . ? C271 H27C 0.9800 . ? C281 H28A 0.9800 . ? C281 H28B 0.9800 . ? C281 H28C 0.9800 . ? C291 C301 1.519(4) . ? C291 C311 1.540(4) . ? C291 C321 1.541(4) . ? C301 H30A 0.9800 . ? C301 H30B 0.9800 . ? C301 H30C 0.9800 . ? C311 H31A 0.9800 . ? C311 H31B 0.9800 . ? C311 H31C 0.9800 . ? C321 H32A 0.9800 . ? C321 H32B 0.9800 . ? C321 H32C 0.9800 . ? Zn2 N12 2.046(2) . ? Zn2 N22 2.061(2) . ? Zn2 Cl12 2.1995(7) . ? Zn2 Cl22 2.2164(7) . ? N12 C12 1.341(3) . ? N12 C52 1.352(3) . ? N22 C112 1.347(3) . ? N22 C72 1.354(3) . ? C12 C22 1.376(3) . ? C12 H12 0.9500 . ? C22 C32 1.384(4) . ? C22 H22 0.9500 . ? C32 C42 1.383(4) . ? C32 H32 0.9500 . ? C42 C52 1.383(3) . ? C42 H42 0.9500 . ? C52 C62 1.500(3) . ? C62 C122 1.342(3) . ? C62 C72 1.497(3) . ? C72 C82 1.384(3) . ? C82 C92 1.387(3) . ? C82 H82 0.9500 . ? C92 C102 1.378(4) . ? C92 H92 0.9500 . ? C102 C112 1.379(4) . ? C102 H102 0.9500 . ? C112 H112 0.9500 . ? C122 C192 1.491(3) . ? C122 C132 1.502(3) . ? C132 C142 1.376(4) . ? C132 C182 1.392(3) . ? C142 C152 1.395(3) . ? C142 H142 0.9500 . ? C152 C162 1.392(4) . ? C152 H152 0.9500 . ? C162 C172 1.392(4) . ? C162 C252 1.531(3) . ? C172 C182 1.389(3) . ? C172 H172 0.9500 . ? C182 H182 0.9500 . ? C192 C202 1.391(3) . ? C192 C242 1.393(3) . ? C202 C212 1.392(4) . ? C202 H202 0.9500 . ? C212 C222 1.385(4) . ? C212 H212 0.9500 . ? C222 C232 1.397(4) . ? C222 C292 1.532(4) . ? C232 C242 1.385(4) . ? C232 H232 0.9500 . ? C242 H242 0.9500 . ? C252 C262 1.522(4) . ? C252 C272 1.539(4) . ? C252 C282 1.542(4) . ? C262 H26D 0.9800 . ? C262 H26E 0.9800 . ? C262 H26F 0.9800 . ? C272 H27D 0.9800 . ? C272 H27E 0.9800 . ? C272 H27F 0.9800 . ? C282 H28D 0.9800 . ? C282 H28E 0.9800 . ? C282 H28F 0.9800 . ? C292 C302 1.529(4) . ? C292 C312 1.534(5) . ? C292 C322 1.536(4) . ? C302 H30D 0.9800 . ? C302 H30E 0.9800 . ? C302 H30F 0.9800 . ? C312 H31D 0.9800 . ? C312 H31E 0.9800 . ? C312 H31F 0.9800 . ? C322 H32D 0.9800 . ? C322 H32E 0.9800 . ? C322 H32F 0.9800 . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C51 N11 C11 C21 0.1(4) . . . . ? Zn1 N11 C11 C21 -177.27(19) . . . . ? N11 C11 C21 C31 1.0(4) . . . . ? C11 C21 C31 C41 -0.7(4) . . . . ? C21 C31 C41 C51 -0.7(4) . . . . ? C11 N11 C51 C41 -1.6(4) . . . . ? Zn1 N11 C51 C41 175.91(18) . . . . ? C11 N11 C51 C61 -178.6(2) . . . . ? Zn1 N11 C51 C61 -1.1(3) . . . . ? C31 C41 C51 N11 1.9(4) . . . . ? C31 C41 C51 C61 178.8(2) . . . . ? N11 C51 C61 C121 -120.7(3) . . . . ? C41 C51 C61 C121 62.3(3) . . . . ? N11 C51 C61 C71 61.5(3) . . . . ? C41 C51 C61 C71 -115.5(3) . . . . ? C111 N21 C71 C81 2.1(3) . . . . ? Zn1 N21 C71 C81 -165.85(17) . . . . ? C111 N21 C71 C61 175.7(2) . . . . ? Zn1 N21 C71 C61 7.7(3) . . . . ? C121 C61 C71 N21 116.6(3) . . . . ? C51 C61 C71 N21 -65.7(3) . . . . ? C121 C61 C71 C81 -69.8(3) . . . . ? C51 C61 C71 C81 107.9(3) . . . . ? N21 C71 C81 C91 -0.1(4) . . . . ? C61 C71 C81 C91 -173.4(2) . . . . ? C71 C81 C91 C101 -2.0(4) . . . . ? C81 C91 C101 C111 2.1(4) . . . . ? C71 N21 C111 C101 -2.1(4) . . . . ? Zn1 N21 C111 C101 165.3(2) . . . . ? C91 C101 C111 N21 0.0(4) . . . . ? C51 C61 C121 C191 176.3(2) . . . . ? C71 C61 C121 C191 -6.1(4) . . . . ? C51 C61 C121 C131 4.2(4) . . . . ? C71 C61 C121 C131 -178.2(2) . . . . ? C61 C121 C131 C141 67.4(3) . . . . ? C191 C121 C131 C141 -105.1(3) . . . . ? C61 C121 C131 C181 -112.5(3) . . . . ? C191 C121 C131 C181 74.9(3) . . . . ? C181 C131 C141 C151 -0.6(4) . . . . ? C121 C131 C141 C151 179.5(2) . . . . ? C131 C141 C151 C161 0.4(4) . . . . ? C141 C151 C161 C171 0.3(4) . . . . ? C141 C151 C161 C251 177.8(3) . . . . ? C151 C161 C171 C181 -0.8(4) . . . . ? C251 C161 C171 C181 -178.4(3) . . . . ? C141 C131 C181 C171 0.1(4) . . . . ? C121 C131 C181 C171 -180.0(3) . . . . ? C161 C171 C181 C131 0.6(5) . . . . ? C61 C121 C191 C241 126.7(3) . . . . ? C131 C121 C191 C241 -61.0(3) . . . . ? C61 C121 C191 C201 -58.2(3) . . . . ? C131 C121 C191 C201 114.1(3) . . . . ? C241 C191 C201 C211 0.6(4) . . . . ? C121 C191 C201 C211 -174.7(2) . . . . ? C191 C201 C211 C221 -0.7(4) . . . . ? C201 C211 C221 C231 0.0(4) . . . . ? C201 C211 C221 C291 178.1(2) . . . . ? C211 C221 C231 C241 0.9(4) . . . . ? C291 C221 C231 C241 -177.3(2) . . . . ? C221 C231 C241 C191 -1.1(4) . . . . ? C201 C191 C241 C231 0.3(4) . . . . ? C121 C191 C241 C231 175.5(2) . . . . ? C151 C161 C251 C271 -95.8(4) . . . . ? C171 C161 C251 C271 81.7(4) . . . . ? C151 C161 C251 C281 142.4(3) . . . . ? C171 C161 C251 C281 -40.1(4) . . . . ? C151 C161 C251 C261 24.5(4) . . . . ? C171 C161 C251 C261 -158.0(3) . . . . ? C211 C221 C291 C301 1.0(4) . . . . ? C231 C221 C291 C301 179.1(2) . . . . ? C211 C221 C291 C311 121.6(3) . . . . ? C231 C221 C291 C311 -60.3(3) . . . . ? C211 C221 C291 C321 -119.5(3) . . . . ? C231 C221 C291 C321 58.5(3) . . . . ? C52 N12 C12 C22 -0.1(4) . . . . ? Zn2 N12 C12 C22 -174.53(19) . . . . ? N12 C12 C22 C32 0.4(4) . . . . ? C12 C22 C32 C42 0.1(4) . . . . ? C22 C32 C42 C52 -0.8(4) . . . . ? C12 N12 C52 C42 -0.6(3) . . . . ? Zn2 N12 C52 C42 174.06(18) . . . . ? C12 N12 C52 C62 -176.8(2) . . . . ? Zn2 N12 C52 C62 -2.2(3) . . . . ? C32 C42 C52 N12 1.1(4) . . . . ? C32 C42 C52 C62 177.0(2) . . . . ? N12 C52 C62 C122 -117.2(3) . . . . ? C42 C52 C62 C122 66.6(3) . . . . ? N12 C52 C62 C72 63.9(3) . . . . ? C42 C52 C62 C72 -112.3(3) . . . . ? C112 N22 C72 C82 2.3(3) . . . . ? Zn2 N22 C72 C82 -163.48(18) . . . . ? C112 N22 C72 C62 175.4(2) . . . . ? Zn2 N22 C72 C62 9.7(3) . . . . ? C122 C62 C72 N22 112.2(3) . . . . ? C52 C62 C72 N22 -69.0(3) . . . . ? C122 C62 C72 C82 -74.7(3) . . . . ? C52 C62 C72 C82 104.2(3) . . . . ? N22 C72 C82 C92 -0.1(4) . . . . ? C62 C72 C82 C92 -172.9(2) . . . . ? C72 C82 C92 C102 -2.3(4) . . . . ? C82 C92 C102 C112 2.6(4) . . . . ? C72 N22 C112 C102 -2.0(4) . . . . ? Zn2 N22 C112 C102 162.71(19) . . . . ? C92 C102 C112 N22 -0.4(4) . . . . ? C72 C62 C122 C192 -7.4(4) . . . . ? C52 C62 C122 C192 173.8(2) . . . . ? C72 C62 C122 C132 -179.4(2) . . . . ? C52 C62 C122 C132 1.8(4) . . . . ? C62 C122 C132 C142 77.8(3) . . . . ? C192 C122 C132 C142 -94.8(3) . . . . ? C62 C122 C132 C182 -105.1(3) . . . . ? C192 C122 C132 C182 82.3(3) . . . . ? C182 C132 C142 C152 -0.8(4) . . . . ? C122 C132 C142 C152 176.4(2) . . . . ? C132 C142 C152 C162 -0.6(4) . . . . ? C142 C152 C162 C172 1.7(4) . . . . ? C142 C152 C162 C252 -177.3(2) . . . . ? C152 C162 C172 C182 -1.5(4) . . . . ? C252 C162 C172 C182 177.6(2) . . . . ? C162 C172 C182 C132 0.1(4) . . . . ? C142 C132 C182 C172 1.0(4) . . . . ? C122 C132 C182 C172 -176.1(2) . . . . ? C62 C122 C192 C202 -46.5(4) . . . . ? C132 C122 C192 C202 125.8(3) . . . . ? C62 C122 C192 C242 138.8(3) . . . . ? C132 C122 C192 C242 -48.9(3) . . . . ? C242 C192 C202 C212 -0.5(4) . . . . ? C122 C192 C202 C212 -175.4(2) . . . . ? C192 C202 C212 C222 0.9(4) . . . . ? C202 C212 C222 C232 -1.1(4) . . . . ? C202 C212 C222 C292 177.1(3) . . . . ? C212 C222 C232 C242 1.1(4) . . . . ? C292 C222 C232 C242 -177.3(3) . . . . ? C222 C232 C242 C192 -0.8(4) . . . . ? C202 C192 C242 C232 0.5(4) . . . . ? C122 C192 C242 C232 175.4(2) . . . . ? C152 C162 C252 C262 4.1(4) . . . . ? C172 C162 C252 C262 -174.9(2) . . . . ? C152 C162 C252 C272 -117.1(3) . . . . ? C172 C162 C252 C272 63.9(3) . . . . ? C152 C162 C252 C282 124.0(3) . . . . ? C172 C162 C252 C282 -55.0(3) . . . . ? C212 C222 C292 C302 5.6(4) . . . . ? C232 C222 C292 C302 -176.2(3) . . . . ? C212 C222 C292 C312 127.4(3) . . . . ? C232 C222 C292 C312 -54.3(3) . . . . ? C212 C222 C292 C322 -113.7(3) . . . . ? C232 C222 C292 C322 64.5(4) . . . . ?