#------------------------------------------------------------------------------ #$Date: 2026-05-26 23:51:50 +0100 (Tue, 26 May 2026) $ #$Revision: 306097 $ #$URL: svn://www.crystallography.net/cod/cif/7/72/10/7721054.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_7721054 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 H32 Cl2 N2 Zn, C2 H6 O' _chemical_formula_sum 'C34 H38 Cl2 N2 O Zn' _chemical_formula_weight 626.93 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary dual _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-2019/3 _audit_update_record ; 2025-11-21 deposited with the CCDC. 2026-05-25 downloaded from the CCDC. ; _cell_angle_alpha 107.060(3) _cell_angle_beta 97.229(2) _cell_angle_gamma 102.061(2) _cell_formula_units_Z 2 _cell_length_a 8.9655(7) _cell_length_b 13.7579(11) _cell_length_c 14.1054(8) _cell_measurement_reflns_used 14452 _cell_measurement_temperature 150(2) _cell_measurement_theta_max 27.50 _cell_measurement_theta_min 1.52 _cell_volume 1593.7(2) _computing_cell_refinement Peakref _computing_data_collection Apex3 _computing_data_reduction 'Eval15, Twinabs' _computing_structure_refinement 'SHELXL-2019/2 (Sheldrick, 2019)' _computing_structure_solution SHELXT _diffrn_ambient_temperature 150(2) _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 0.996 _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 0.0908 _diffrn_reflns_av_unetI/netI 0.0661 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 0.996 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_number 92410 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 0.996 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.818 _diffrn_reflns_theta_min 1.541 _diffrn_source 'sealed tube' _exptl_absorpt_coefficient_mu 0.967 _exptl_absorpt_correction_T_max 0.7456 _exptl_absorpt_correction_T_min 0.5094 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details TWINABS-2012/1 _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.306 _exptl_crystal_description needle _exptl_crystal_F_000 656 _exptl_crystal_size_max 0.27 _exptl_crystal_size_mid 0.07 _exptl_crystal_size_min 0.04 _refine_diff_density_max 0.406 _refine_diff_density_min -0.586 _refine_diff_density_rms 0.083 _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 447 _refine_ls_number_reflns 7405 _refine_ls_number_restraints 348 _refine_ls_restrained_S_all 1.082 _refine_ls_R_factor_all 0.1016 _refine_ls_R_factor_gt 0.0540 _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^)+(0.0605P)^2^+0.7303P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1263 _refine_ls_wR_factor_ref 0.1467 _reflns_Friedel_coverage 0.000 _reflns_number_gt 4616 _reflns_number_total 7405 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d6dt00659k2.cif _cod_data_source_block l1339a _cod_database_code 7721054 _shelx_shelxl_version_number 2019/3 _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 l1339a l1339a.res created by SHELXL-2019/3 at 16:16:21 on 21-Nov-2025 CELL 0.71073 8.96552 13.75786 14.10545 107.060 97.229 102.061 ZERR 2 0.00068 0.00109 0.00077 0.003 0.002 0.002 LATT 1 SFAC C H CL N O ZN UNIT 68 76 4 4 2 2 MERG 0 TEMP -123 L.S. 15 FMAP 2 PLAN -30 ACTA CONF BOND $H SADI 0.01 C25 C26A C25 C27A C25 C28A C25 C26B C25 C27B C25 C28B = C29 C30A C29 C31A C29 C32A C29 C30B C29 C31B C29 C32B SADI 0.02 C26A C27A C26A C28A C27A C28A C26B C27B C26B C28B C27B C28B = C30A C31A C30A C32A C31A C32A C30B C31B C30B C32B C31B C32B DFIX 1.421 0.01 O1A C33A O1B C33B DFIX 1.477 0.01 C33A C34A C33B C34B DFIX 2.391 0.02 O1A C34A O1B C34B RIGU C25 > C34B ISOR 0.01 C25 > C34B WGHT 0.060500 0.730300 BASF 0.38263 0.07541 FVAR 0.71273 0.51017 0.43502 0.48811 ZN1 6 0.933942 0.445193 0.743321 11.00000 0.03511 0.04892 = 0.03688 0.01724 0.00367 0.00829 CL1 3 0.997661 0.300573 0.659503 11.00000 0.09306 0.08562 = 0.07780 0.04929 0.05398 0.06026 CL2 3 1.122269 0.573957 0.850190 11.00000 0.07351 0.09885 = 0.07296 0.04021 -0.03480 -0.03115 N1 4 0.816447 0.498916 0.640958 11.00000 0.03557 0.03211 = 0.03348 0.00820 0.00671 0.00731 N2 4 0.734746 0.402354 0.791060 11.00000 0.04101 0.03864 = 0.02601 0.00892 0.00598 0.01227 C1 1 0.894977 0.574911 0.612874 11.00000 0.04030 0.03174 = 0.04140 0.01153 0.00558 0.00024 AFIX 43 H1 2 0.984223 0.624058 0.658697 11.00000 -1.20000 AFIX 0 C2 1 0.852569 0.585672 0.519838 11.00000 0.04022 0.03387 = 0.04299 0.01762 0.00888 0.00321 AFIX 43 H2 2 0.906527 0.643882 0.503529 11.00000 -1.20000 AFIX 0 C3 1 0.730645 0.510247 0.451601 11.00000 0.03679 0.03525 = 0.03403 0.01477 0.00711 0.00893 AFIX 43 H3 2 0.704256 0.513730 0.385521 11.00000 -1.20000 AFIX 0 C4 1 0.643917 0.427849 0.477521 11.00000 0.03375 0.02608 = 0.03206 0.01139 0.00820 0.01102 C5 1 0.685810 0.429302 0.577721 11.00000 0.03502 0.02685 = 0.02925 0.00768 0.00804 0.01308 C6 1 0.594172 0.352762 0.614081 11.00000 0.03085 0.03466 = 0.02693 0.01080 0.00921 0.01145 C7 1 0.599055 0.373844 0.725427 11.00000 0.03800 0.02689 = 0.02914 0.00816 0.00644 0.00839 C8 1 0.458787 0.364411 0.759542 11.00000 0.03879 0.03410 = 0.03315 0.01028 0.00985 0.01182 AFIX 43 H8 2 0.363216 0.347893 0.713283 11.00000 -1.20000 AFIX 0 C9 1 0.459550 0.379091 0.860115 11.00000 0.05142 0.04484 = 0.03885 0.01559 0.01932 0.01616 AFIX 43 H9 2 0.364398 0.371716 0.883603 11.00000 -1.20000 AFIX 0 C10 1 0.598930 0.404580 0.926924 11.00000 0.06298 0.05192 = 0.03005 0.01652 0.01793 0.01930 AFIX 43 H10 2 0.601571 0.413325 0.996524 11.00000 -1.20000 AFIX 0 C11 1 0.734830 0.417081 0.889909 11.00000 0.05045 0.04478 = 0.02887 0.01222 0.00382 0.01045 AFIX 43 H11 2 0.831663 0.436735 0.935715 11.00000 -1.20000 AFIX 0 C12 1 0.488327 0.266657 0.545390 11.00000 0.03020 0.02956 = 0.03006 0.00960 0.00678 0.01069 C13 1 0.451119 0.257800 0.439941 11.00000 0.03458 0.03048 = 0.02871 0.00902 0.00833 0.00937 C14 1 0.520687 0.340937 0.406832 11.00000 0.03363 0.03527 = 0.02791 0.01084 0.01022 0.01077 C15 1 0.476051 0.332949 0.305301 11.00000 0.03838 0.03417 = 0.03358 0.01471 0.00790 0.00793 AFIX 43 H15 2 0.520627 0.389813 0.283818 11.00000 -1.20000 AFIX 0 C16 1 0.369961 0.245837 0.235222 11.00000 0.03420 0.03683 = 0.02946 0.01115 0.00715 0.00943 C17 1 0.309101 0.162377 0.268565 11.00000 0.03575 0.04036 = 0.03090 0.00835 0.00578 0.00690 AFIX 43 H17 2 0.239469 0.100237 0.221340 11.00000 -1.20000 AFIX 0 C18 1 0.347151 0.167824 0.367349 11.00000 0.03744 0.03314 = 0.03206 0.01127 0.00745 0.00200 AFIX 43 H18 2 0.302617 0.109843 0.387342 11.00000 -1.20000 AFIX 0 C19 1 0.412984 0.177711 0.578616 11.00000 0.03124 0.02955 = 0.02879 0.00892 0.00867 0.00555 C20 1 0.507618 0.126485 0.621354 11.00000 0.02763 0.03388 = 0.03702 0.01216 0.00584 0.00884 AFIX 43 H20 2 0.616653 0.144786 0.624078 11.00000 -1.20000 AFIX 0 C21 1 0.443122 0.048804 0.659965 11.00000 0.03201 0.03437 = 0.04083 0.01677 0.00757 0.00975 AFIX 43 H21 2 0.509393 0.014594 0.688358 11.00000 -1.20000 AFIX 0 C22 1 0.285368 0.020039 0.658159 11.00000 0.03073 0.03242 = 0.03427 0.00985 0.00910 0.00777 C23 1 0.191771 0.069538 0.612123 11.00000 0.02925 0.04448 = 0.03840 0.01660 0.01044 0.00885 AFIX 43 H23 2 0.082415 0.050357 0.607926 11.00000 -1.20000 AFIX 0 C24 1 0.254744 0.145548 0.572710 11.00000 0.03002 0.04449 = 0.03630 0.01944 0.00607 0.01388 AFIX 43 H24 2 0.187547 0.176612 0.540653 11.00000 -1.20000 AFIX 0 C25 1 0.327432 0.237679 0.123308 11.00000 0.04850 0.03781 = 0.02932 0.01055 0.00315 0.00603 PART 1 C26A 1 0.439900 0.186041 0.068190 21.00000 0.08312 0.08262 = 0.02883 -0.00136 0.01256 0.03024 AFIX 33 H26A 2 0.546918 0.227461 0.100136 21.00000 -1.50000 H26B 2 0.426379 0.114667 0.071571 21.00000 -1.50000 H26C 2 0.419103 0.182617 -0.002765 21.00000 -1.50000 AFIX 0 C27A 1 0.347894 0.347236 0.116469 21.00000 0.11450 0.06568 = 0.02753 0.02806 0.00156 0.02289 AFIX 33 H27A 2 0.454818 0.388994 0.148212 21.00000 -1.50000 H27B 2 0.327116 0.342738 0.045210 21.00000 -1.50000 H27C 2 0.275001 0.380939 0.151554 21.00000 -1.50000 AFIX 0 C28A 1 0.163150 0.174280 0.074441 21.00000 0.04416 0.12591 = 0.09054 0.07403 -0.00695 0.00056 AFIX 33 H28A 2 0.149125 0.103181 0.078621 21.00000 -1.50000 H28B 2 0.090561 0.208265 0.109596 21.00000 -1.50000 H28C 2 0.142675 0.170065 0.003251 21.00000 -1.50000 AFIX 0 PART 2 C26B 1 0.466680 0.223217 0.074316 -21.00000 0.05475 0.06866 = 0.04153 0.02398 0.00907 0.01189 AFIX 33 H26D 2 0.494933 0.160134 0.081029 -21.00000 -1.50000 H26E 2 0.439819 0.215288 0.002442 -21.00000 -1.50000 H26F 2 0.554958 0.284916 0.107929 -21.00000 -1.50000 AFIX 0 C27B 1 0.282832 0.334519 0.113472 -21.00000 0.11584 0.06081 = 0.04218 0.00361 -0.01310 0.04408 AFIX 33 H27D 2 0.193150 0.343271 0.145180 -21.00000 -1.50000 H27E 2 0.370742 0.396442 0.147162 -21.00000 -1.50000 H27F 2 0.255603 0.326814 0.041676 -21.00000 -1.50000 AFIX 0 C28B 1 0.193948 0.141441 0.064282 -21.00000 0.06454 0.07563 = 0.03026 0.02501 -0.01530 -0.00747 AFIX 33 H28D 2 0.221728 0.077941 0.070165 -21.00000 -1.50000 H28E 2 0.100096 0.147973 0.091824 -21.00000 -1.50000 H28F 2 0.174113 0.136471 -0.007131 -21.00000 -1.50000 AFIX 0 PART 0 C29 1 0.216778 -0.062077 0.704979 11.00000 0.03425 0.03909 = 0.05128 0.02288 0.01012 0.00681 PART 3 C30A 1 0.337816 -0.081598 0.774721 31.00000 0.05103 0.09487 = 0.07249 0.06450 0.01856 0.01546 AFIX 33 H30A 2 0.394807 -0.014984 0.827234 31.00000 -1.50000 H30B 2 0.287715 -0.130769 0.806422 31.00000 -1.50000 H30C 2 0.410436 -0.111866 0.736320 31.00000 -1.50000 AFIX 0 C31A 1 0.112100 -0.011454 0.772489 31.00000 0.10133 0.11221 = 0.12800 0.08333 0.08523 0.04750 AFIX 33 H31A 2 0.176081 0.051792 0.826609 31.00000 -1.50000 H31B 2 0.033991 0.007771 0.731467 31.00000 -1.50000 H31C 2 0.059754 -0.061780 0.802261 31.00000 -1.50000 AFIX 0 C32A 1 0.123506 -0.157838 0.622477 31.00000 0.16871 0.05427 = 0.08742 0.03489 -0.03305 -0.04115 AFIX 33 H32A 2 0.046775 -0.139161 0.579901 31.00000 -1.50000 H32B 2 0.192308 -0.189474 0.581362 31.00000 -1.50000 H32C 2 0.069588 -0.208378 0.651464 31.00000 -1.50000 AFIX 0 PART 4 C30B 1 0.291014 -0.028413 0.814377 -31.00000 0.12627 0.08224 = 0.05008 0.03130 0.00342 -0.03302 AFIX 33 H30D 2 0.404505 -0.011016 0.821751 -31.00000 -1.50000 H30E 2 0.259826 0.033657 0.852015 -31.00000 -1.50000 H30F 2 0.257408 -0.085797 0.841126 -31.00000 -1.50000 AFIX 0 C31B 1 0.041587 -0.089180 0.692430 -31.00000 0.04965 0.08407 = 0.12718 0.07773 0.03497 0.01666 AFIX 33 H31D 2 -0.006034 -0.111150 0.620491 -31.00000 -1.50000 H31E 2 0.007387 -0.146709 0.718886 -31.00000 -1.50000 H31F 2 0.009805 -0.027255 0.729776 -31.00000 -1.50000 AFIX 0 C32B 1 0.252189 -0.167333 0.652034 -31.00000 0.07984 0.03138 = 0.12654 0.02264 0.06700 0.00757 AFIX 33 H32D 2 0.205017 -0.191829 0.579828 -31.00000 -1.50000 H32E 2 0.365115 -0.157344 0.660208 -31.00000 -1.50000 H32F 2 0.208964 -0.219790 0.682381 -31.00000 -1.50000 AFIX 0 PART 5 O1A 5 0.849373 0.113734 0.752760 41.00000 0.08757 0.05970 = 0.08466 0.01950 0.02985 0.02969 AFIX 1 H1O 2 0.894800 0.157000 0.717000 41.00000 -1.50000 AFIX 0 C33A 1 0.844587 0.182154 0.848929 41.00000 0.08013 0.04480 = 0.06914 0.01900 0.00633 0.01819 AFIX 23 H33A 2 0.778152 0.228837 0.838781 41.00000 -1.20000 H33B 2 0.951048 0.227238 0.881101 41.00000 -1.20000 AFIX 0 C34A 1 0.786073 0.130117 0.918929 41.00000 0.06436 0.06861 = 0.06789 0.00737 0.00573 0.01194 AFIX 33 H34A 2 0.787091 0.183449 0.982955 41.00000 -1.50000 H34B 2 0.679357 0.086866 0.889091 41.00000 -1.50000 H34C 2 0.852671 0.085264 0.931514 41.00000 -1.50000 AFIX 0 PART 6 O1B 5 1.001664 0.230135 0.859289 -41.00000 0.17070 0.15330 = 0.10336 0.08692 -0.02133 -0.00790 AFIX 1 H2O 2 1.015985 0.245147 0.806493 -41.00000 -1.50000 AFIX 0 C33B 1 0.854775 0.157529 0.830285 -41.00000 0.14890 0.10750 = 0.13508 0.05964 0.01217 0.01776 AFIX 23 H33C 2 0.866822 0.085816 0.799167 -41.00000 -1.20000 H33D 2 0.788019 0.173991 0.778828 -41.00000 -1.20000 AFIX 0 C34B 1 0.778500 0.159958 0.917335 -41.00000 0.12690 0.06525 = 0.12607 0.01486 0.00395 0.03854 AFIX 33 H34D 2 0.676649 0.108535 0.894478 -41.00000 -1.50000 H34E 2 0.843448 0.142419 0.967861 -41.00000 -1.50000 H34F 2 0.764697 0.230536 0.947535 -41.00000 -1.50000 AFIX 0 HKLF 5 REM l1339a REM wR2 = 0.1467, GooF = S = 1.041, Restrained GooF = 1.082 for all data REM R1 = 0.0540 for 4616 Fo > 4sig(Fo) and 0.1016 for all 7405 data REM 447 parameters refined using 348 restraints END WGHT 0.0609 0.7304 REM Highest difference peak 0.406, deepest hole -0.586, 1-sigma level 0.083 Q1 1 0.8449 0.4760 0.6912 11.00000 0.05 0.41 Q2 1 0.1679 0.2959 0.1319 11.00000 0.05 0.40 Q3 1 0.7833 0.4546 0.7566 11.00000 0.05 0.38 Q4 1 1.1044 0.4556 0.7618 11.00000 0.05 0.37 Q5 1 0.1425 0.0058 0.8082 11.00000 0.05 0.36 Q6 1 0.9200 0.2766 0.6355 11.00000 0.05 0.36 Q7 1 1.1292 0.2340 0.8560 11.00000 0.05 0.35 Q8 1 0.5224 0.3595 0.1206 11.00000 0.05 0.33 Q9 1 0.0819 -0.1361 0.6387 11.00000 0.05 0.32 Q10 1 0.6684 0.4136 0.7563 11.00000 0.05 0.31 Q11 1 0.2072 -0.1691 0.6054 11.00000 0.05 0.31 Q12 1 1.0171 0.2796 0.7104 11.00000 0.05 0.31 Q13 1 0.6070 0.3428 0.7212 11.00000 0.05 0.31 Q14 1 0.4808 0.3610 0.3001 11.00000 0.05 0.31 Q15 1 1.0597 0.5775 0.8659 11.00000 0.05 0.31 Q16 1 0.3225 -0.0610 0.7862 11.00000 0.05 0.31 Q17 1 1.0057 0.2872 0.9472 11.00000 0.05 0.30 Q18 1 0.3205 -0.2384 0.5913 11.00000 0.05 0.30 Q19 1 1.0180 0.3573 0.6940 11.00000 0.05 0.30 Q20 1 0.6456 0.4339 0.5362 11.00000 0.05 0.29 Q21 1 0.3544 -0.0380 0.8024 11.00000 0.05 0.29 Q22 1 0.7414 0.6098 0.6351 11.00000 0.05 0.29 Q23 1 0.4854 0.3075 0.4222 11.00000 0.05 0.29 Q24 1 0.9171 0.4447 0.6312 11.00000 0.05 0.28 Q25 1 1.0436 0.4571 0.8001 11.00000 0.05 0.28 Q26 1 0.9636 0.4208 0.7890 11.00000 0.05 0.28 Q27 1 1.1951 0.4596 0.7144 11.00000 0.05 0.28 Q28 1 0.4011 0.2338 0.2169 11.00000 0.05 0.28 Q29 1 0.2791 0.4029 0.2280 11.00000 0.05 0.28 Q30 1 1.1319 0.3777 0.6788 11.00000 0.05 0.28 ; _shelx_res_checksum 54009 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 0.93394(5) 0.44519(4) 0.74332(3) 0.04034(15) Uani 1 1 d . . . . . Cl1 Cl 0.99766(16) 0.30057(10) 0.65950(9) 0.0711(4) Uani 1 1 d . . . . . Cl2 Cl 1.12227(16) 0.57396(12) 0.85019(10) 0.0921(5) Uani 1 1 d . . . . . N1 N 0.8164(3) 0.4989(2) 0.6410(2) 0.0346(6) Uani 1 1 d . . . . . N2 N 0.7347(3) 0.4024(2) 0.7911(2) 0.0354(7) Uani 1 1 d . . . . . C1 C 0.8950(4) 0.5749(3) 0.6129(3) 0.0396(8) Uani 1 1 d . . . . . H1 H 0.984223 0.624058 0.658697 0.048 Uiso 1 1 calc R U . . . C2 C 0.8526(4) 0.5857(3) 0.5198(3) 0.0389(8) Uani 1 1 d . . . . . H2 H 0.906527 0.643882 0.503529 0.047 Uiso 1 1 calc R U . . . C3 C 0.7306(4) 0.5102(3) 0.4516(3) 0.0347(8) Uani 1 1 d . . . . . H3 H 0.704256 0.513730 0.385521 0.042 Uiso 1 1 calc R U . . . C4 C 0.6439(4) 0.4278(2) 0.4775(2) 0.0296(7) Uani 1 1 d . . . . . C5 C 0.6858(4) 0.4293(2) 0.5777(2) 0.0298(7) Uani 1 1 d . . . . . C6 C 0.5942(4) 0.3528(3) 0.6141(2) 0.0299(7) Uani 1 1 d . . . . . C7 C 0.5991(4) 0.3738(2) 0.7254(2) 0.0316(7) Uani 1 1 d . . . . . C8 C 0.4588(4) 0.3644(3) 0.7595(3) 0.0349(8) Uani 1 1 d . . . . . H8 H 0.363216 0.347893 0.713283 0.042 Uiso 1 1 calc R U . . . C9 C 0.4595(5) 0.3791(3) 0.8601(3) 0.0431(9) Uani 1 1 d . . . . . H9 H 0.364398 0.371716 0.883603 0.052 Uiso 1 1 calc R U . . . C10 C 0.5989(5) 0.4046(3) 0.9269(3) 0.0461(9) Uani 1 1 d . . . . . H10 H 0.601571 0.413325 0.996524 0.055 Uiso 1 1 calc R U . . . C11 C 0.7348(5) 0.4171(3) 0.8899(3) 0.0420(9) Uani 1 1 d . . . . . H11 H 0.831663 0.436735 0.935715 0.050 Uiso 1 1 calc R U . . . C12 C 0.4883(4) 0.2667(2) 0.5454(2) 0.0295(7) Uani 1 1 d . . . . . C13 C 0.4511(4) 0.2578(3) 0.4399(2) 0.0311(7) Uani 1 1 d . . . . . C14 C 0.5207(4) 0.3409(3) 0.4068(2) 0.0315(7) Uani 1 1 d . . . . . C15 C 0.4761(4) 0.3329(3) 0.3053(3) 0.0347(8) Uani 1 1 d . . . . . H15 H 0.520627 0.389813 0.283818 0.042 Uiso 1 1 calc R U . . . C16 C 0.3700(4) 0.2458(3) 0.2352(2) 0.0333(8) Uani 1 1 d . . . . . C17 C 0.3091(4) 0.1624(3) 0.2686(3) 0.0370(8) Uani 1 1 d . . . . . H17 H 0.239469 0.100237 0.221340 0.044 Uiso 1 1 calc R U . . . C18 C 0.3472(4) 0.1678(3) 0.3673(2) 0.0352(8) Uani 1 1 d . . . . . H18 H 0.302617 0.109843 0.387342 0.042 Uiso 1 1 calc R U . . . C19 C 0.4130(4) 0.1777(2) 0.5786(2) 0.0301(7) Uani 1 1 d . . . . . C20 C 0.5076(4) 0.1265(3) 0.6214(2) 0.0327(7) Uani 1 1 d . . . . . H20 H 0.616653 0.144786 0.624078 0.039 Uiso 1 1 calc R U . . . C21 C 0.4431(4) 0.0488(3) 0.6600(3) 0.0345(8) Uani 1 1 d . . . . . H21 H 0.509393 0.014594 0.688358 0.041 Uiso 1 1 calc R U . . . C22 C 0.2854(4) 0.0200(3) 0.6582(3) 0.0326(7) Uani 1 1 d . . . . . C23 C 0.1918(4) 0.0695(3) 0.6121(3) 0.0365(8) Uani 1 1 d . . . . . H23 H 0.082415 0.050357 0.607926 0.044 Uiso 1 1 calc R U . . . C24 C 0.2547(4) 0.1455(3) 0.5727(3) 0.0349(8) Uani 1 1 d . . . . . H24 H 0.187547 0.176612 0.540653 0.042 Uiso 1 1 calc R U . . . C25 C 0.3274(4) 0.2377(3) 0.1233(2) 0.0399(8) Uani 1 1 d D U . . . C26A C 0.440(2) 0.1860(19) 0.0682(15) 0.068(5) Uani 0.51(4) 1 d D U P A 1 H26A H 0.546918 0.227461 0.100136 0.102 Uiso 0.51(4) 1 calc R U P A 1 H26B H 0.426379 0.114667 0.071571 0.102 Uiso 0.51(4) 1 calc R U P A 1 H26C H 0.419103 0.182617 -0.002765 0.102 Uiso 0.51(4) 1 calc R U P A 1 C27A C 0.348(3) 0.3472(7) 0.1165(12) 0.068(4) Uani 0.51(4) 1 d D U P A 1 H27A H 0.454818 0.388994 0.148212 0.101 Uiso 0.51(4) 1 calc R U P A 1 H27B H 0.327116 0.342738 0.045210 0.101 Uiso 0.51(4) 1 calc R U P A 1 H27C H 0.275001 0.380939 0.151554 0.101 Uiso 0.51(4) 1 calc R U P A 1 C28A C 0.1632(13) 0.1743(19) 0.0744(16) 0.083(5) Uani 0.51(4) 1 d D U P A 1 H28A H 0.149125 0.103181 0.078621 0.125 Uiso 0.51(4) 1 calc R U P A 1 H28B H 0.090561 0.208265 0.109596 0.125 Uiso 0.51(4) 1 calc R U P A 1 H28C H 0.142675 0.170065 0.003251 0.125 Uiso 0.51(4) 1 calc R U P A 1 C26B C 0.4667(16) 0.2232(18) 0.0743(15) 0.054(4) Uani 0.49(4) 1 d D U P A 2 H26D H 0.494933 0.160134 0.081029 0.082 Uiso 0.49(4) 1 calc R U P A 2 H26E H 0.439819 0.215288 0.002442 0.082 Uiso 0.49(4) 1 calc R U P A 2 H26F H 0.554958 0.284916 0.107929 0.082 Uiso 0.49(4) 1 calc R U P A 2 C27B C 0.283(3) 0.3345(11) 0.1135(15) 0.075(5) Uani 0.49(4) 1 d D U P A 2 H27D H 0.193150 0.343271 0.145180 0.113 Uiso 0.49(4) 1 calc R U P A 2 H27E H 0.370742 0.396442 0.147162 0.113 Uiso 0.49(4) 1 calc R U P A 2 H27F H 0.255603 0.326814 0.041676 0.113 Uiso 0.49(4) 1 calc R U P A 2 C28B C 0.1939(19) 0.1414(13) 0.0643(12) 0.061(4) Uani 0.49(4) 1 d D U P A 2 H28D H 0.221728 0.077941 0.070165 0.092 Uiso 0.49(4) 1 calc R U P A 2 H28E H 0.100096 0.147973 0.091824 0.092 Uiso 0.49(4) 1 calc R U P A 2 H28F H 0.174113 0.136471 -0.007131 0.092 Uiso 0.49(4) 1 calc R U P A 2 C29 C 0.2168(4) -0.0621(3) 0.7050(3) 0.0400(8) Uani 1 1 d D U . . . C30A C 0.3378(10) -0.0816(11) 0.7747(9) 0.064(4) Uani 0.435(11) 1 d D U P B 3 H30A H 0.394807 -0.014984 0.827234 0.097 Uiso 0.435(11) 1 calc R U P B 3 H30B H 0.287715 -0.130769 0.806422 0.097 Uiso 0.435(11) 1 calc R U P B 3 H30C H 0.410436 -0.111866 0.736320 0.097 Uiso 0.435(11) 1 calc R U P B 3 C31A C 0.1121(18) -0.0115(11) 0.7725(11) 0.095(5) Uani 0.435(11) 1 d D U P B 3 H31A H 0.176081 0.051792 0.826609 0.143 Uiso 0.435(11) 1 calc R U P B 3 H31B H 0.033991 0.007771 0.731467 0.143 Uiso 0.435(11) 1 calc R U P B 3 H31C H 0.059754 -0.061780 0.802261 0.143 Uiso 0.435(11) 1 calc R U P B 3 C32A C 0.124(2) -0.1578(8) 0.6225(8) 0.117(7) Uani 0.435(11) 1 d D U P B 3 H32A H 0.046775 -0.139161 0.579901 0.176 Uiso 0.435(11) 1 calc R U P B 3 H32B H 0.192308 -0.189474 0.581362 0.176 Uiso 0.435(11) 1 calc R U P B 3 H32C H 0.069588 -0.208378 0.651464 0.176 Uiso 0.435(11) 1 calc R U P B 3 C30B C 0.2910(14) -0.0284(9) 0.8144(5) 0.095(4) Uani 0.565(11) 1 d D U P B 4 H30D H 0.404505 -0.011016 0.821751 0.142 Uiso 0.565(11) 1 calc R U P B 4 H30E H 0.259826 0.033657 0.852015 0.142 Uiso 0.565(11) 1 calc R U P B 4 H30F H 0.257408 -0.085797 0.841126 0.142 Uiso 0.565(11) 1 calc R U P B 4 C31B C 0.0416(7) -0.0892(8) 0.6924(9) 0.076(3) Uani 0.565(11) 1 d D U P B 4 H31D H -0.006034 -0.111150 0.620491 0.114 Uiso 0.565(11) 1 calc R U P B 4 H31E H 0.007387 -0.146709 0.718886 0.114 Uiso 0.565(11) 1 calc R U P B 4 H31F H 0.009805 -0.027255 0.729776 0.114 Uiso 0.565(11) 1 calc R U P B 4 C32B C 0.2522(12) -0.1673(5) 0.6520(9) 0.077(4) Uani 0.565(11) 1 d D U P B 4 H32D H 0.205017 -0.191829 0.579828 0.115 Uiso 0.565(11) 1 calc R U P B 4 H32E H 0.365115 -0.157344 0.660208 0.115 Uiso 0.565(11) 1 calc R U P B 4 H32F H 0.208964 -0.219790 0.682381 0.115 Uiso 0.565(11) 1 calc R U P B 4 O1A O 0.8494(9) 0.1137(5) 0.7528(6) 0.075(3) Uani 0.488(10) 1 d D U P C 5 H1O H 0.894800 0.157000 0.717000 0.113 Uiso 0.4881 1 d . U P C 5 C33A C 0.8446(16) 0.1822(10) 0.8489(8) 0.065(4) Uani 0.488(10) 1 d D U P C 5 H33A H 0.778152 0.228837 0.838781 0.078 Uiso 0.488(10) 1 calc R U P C 5 H33B H 0.951048 0.227238 0.881101 0.078 Uiso 0.488(10) 1 calc R U P C 5 C34A C 0.786(2) 0.1301(15) 0.9189(12) 0.072(4) Uani 0.488(10) 1 d D U P C 5 H34A H 0.787091 0.183449 0.982955 0.108 Uiso 0.488(10) 1 calc R U P C 5 H34B H 0.679357 0.086866 0.889091 0.108 Uiso 0.488(10) 1 calc R U P C 5 H34C H 0.852671 0.085264 0.931514 0.108 Uiso 0.488(10) 1 calc R U P C 5 O1B O 1.0017(14) 0.2301(9) 0.8593(7) 0.145(5) Uani 0.512(10) 1 d D U P C 6 H2O H 1.015985 0.245147 0.806493 0.217 Uiso 0.5119 1 d . U P C 6 C33B C 0.855(2) 0.1575(17) 0.8303(15) 0.130(8) Uani 0.512(10) 1 d D U P C 6 H33C H 0.866822 0.085816 0.799167 0.156 Uiso 0.512(10) 1 calc R U P C 6 H33D H 0.788019 0.173991 0.778828 0.156 Uiso 0.512(10) 1 calc R U P C 6 C34B C 0.778(3) 0.1600(17) 0.9173(18) 0.110(7) Uani 0.512(10) 1 d D U P C 6 H34D H 0.676649 0.108535 0.894478 0.165 Uiso 0.512(10) 1 calc R U P C 6 H34E H 0.843448 0.142419 0.967861 0.165 Uiso 0.512(10) 1 calc R U P C 6 H34F H 0.764697 0.230536 0.947535 0.165 Uiso 0.512(10) 1 calc R U P C 6 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 0.0351(2) 0.0489(3) 0.0369(3) 0.0172(2) 0.00367(17) 0.00829(19) Cl1 0.0931(9) 0.0856(8) 0.0778(8) 0.0493(7) 0.0540(7) 0.0603(8) Cl2 0.0735(8) 0.0989(10) 0.0730(9) 0.0402(8) -0.0348(7) -0.0311(8) N1 0.0356(16) 0.0321(15) 0.0335(16) 0.0082(13) 0.0067(12) 0.0073(13) N2 0.0410(17) 0.0386(16) 0.0260(15) 0.0089(13) 0.0060(12) 0.0123(14) C1 0.040(2) 0.0317(19) 0.041(2) 0.0115(17) 0.0056(16) 0.0002(16) C2 0.040(2) 0.0339(19) 0.043(2) 0.0176(17) 0.0089(16) 0.0032(16) C3 0.0368(19) 0.0353(19) 0.0340(18) 0.0148(16) 0.0071(15) 0.0089(16) C4 0.0338(17) 0.0261(16) 0.0321(17) 0.0114(14) 0.0082(14) 0.0110(14) C5 0.0350(18) 0.0269(17) 0.0292(17) 0.0077(14) 0.0080(14) 0.0131(14) C6 0.0309(17) 0.0347(18) 0.0269(17) 0.0108(15) 0.0092(14) 0.0115(15) C7 0.0380(19) 0.0269(17) 0.0291(17) 0.0082(14) 0.0064(15) 0.0084(15) C8 0.0388(19) 0.0341(19) 0.0332(19) 0.0103(16) 0.0098(15) 0.0118(16) C9 0.051(2) 0.045(2) 0.039(2) 0.0156(18) 0.0193(18) 0.0162(18) C10 0.063(3) 0.052(2) 0.0301(19) 0.0165(18) 0.0179(18) 0.019(2) C11 0.050(2) 0.045(2) 0.0289(19) 0.0122(17) 0.0038(16) 0.0104(18) C12 0.0302(17) 0.0296(17) 0.0301(17) 0.0096(14) 0.0068(14) 0.0107(14) C13 0.0346(18) 0.0305(17) 0.0287(17) 0.0090(15) 0.0083(14) 0.0094(14) C14 0.0336(18) 0.0353(18) 0.0279(17) 0.0108(15) 0.0102(14) 0.0108(15) C15 0.0384(19) 0.0342(19) 0.0336(18) 0.0147(16) 0.0079(15) 0.0079(15) C16 0.0342(18) 0.0368(19) 0.0295(18) 0.0112(15) 0.0071(14) 0.0094(15) C17 0.0357(19) 0.040(2) 0.0309(18) 0.0084(16) 0.0058(15) 0.0069(16) C18 0.0374(19) 0.0331(18) 0.0321(18) 0.0113(15) 0.0075(15) 0.0020(15) C19 0.0312(17) 0.0296(17) 0.0288(17) 0.0089(14) 0.0087(14) 0.0056(14) C20 0.0276(17) 0.0339(18) 0.0370(19) 0.0122(15) 0.0058(14) 0.0088(14) C21 0.0320(18) 0.0344(19) 0.041(2) 0.0168(16) 0.0076(15) 0.0098(15) C22 0.0307(17) 0.0324(18) 0.0343(18) 0.0098(15) 0.0091(14) 0.0078(14) C23 0.0292(18) 0.044(2) 0.0384(19) 0.0166(17) 0.0104(15) 0.0088(16) C24 0.0300(18) 0.044(2) 0.0363(19) 0.0194(17) 0.0061(14) 0.0139(16) C25 0.048(2) 0.0378(19) 0.0293(18) 0.0106(16) 0.0032(15) 0.0060(16) C26A 0.083(8) 0.083(10) 0.029(5) -0.001(7) 0.013(6) 0.030(8) C27A 0.114(11) 0.066(6) 0.028(5) 0.028(5) 0.002(7) 0.023(6) C28A 0.044(5) 0.126(11) 0.091(10) 0.074(9) -0.007(5) 0.001(6) C26B 0.055(6) 0.069(9) 0.042(7) 0.024(7) 0.009(5) 0.012(5) C27B 0.116(12) 0.061(6) 0.042(7) 0.004(6) -0.013(8) 0.044(7) C28B 0.065(7) 0.076(7) 0.030(5) 0.025(5) -0.015(5) -0.007(5) C29 0.0343(18) 0.0391(19) 0.051(2) 0.0229(17) 0.0101(16) 0.0068(15) C30A 0.051(6) 0.095(10) 0.072(8) 0.065(7) 0.019(5) 0.015(5) C31A 0.101(10) 0.112(10) 0.128(11) 0.083(8) 0.085(9) 0.047(8) C32A 0.169(15) 0.054(7) 0.087(8) 0.035(5) -0.033(8) -0.041(8) C30B 0.126(9) 0.082(7) 0.050(5) 0.031(5) 0.003(5) -0.033(6) C31B 0.050(4) 0.084(7) 0.127(9) 0.078(7) 0.035(5) 0.017(4) C32B 0.080(7) 0.031(4) 0.127(8) 0.023(4) 0.067(6) 0.008(4) O1A 0.088(5) 0.060(5) 0.085(5) 0.020(4) 0.030(4) 0.030(4) C33A 0.080(7) 0.045(6) 0.069(6) 0.019(4) 0.006(5) 0.018(5) C34A 0.064(8) 0.069(11) 0.068(7) 0.007(6) 0.006(6) 0.012(7) O1B 0.171(9) 0.153(9) 0.103(7) 0.087(6) -0.021(6) -0.008(7) C33B 0.149(10) 0.108(11) 0.135(11) 0.060(8) 0.012(8) 0.018(7) C34B 0.127(12) 0.065(10) 0.126(12) 0.015(8) 0.004(9) 0.039(9) 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_ _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' 0.1111635 -0.0014185 0.0001620 -0.0180274 -0.0122405 -0.0745145 0.0297436 0.0777528 0.0136121 'Nonius RMAT' 0.1082658 -0.0037306 -0.0077992 -0.0308909 -0.0154685 -0.0746516 0.0298540 0.0770983 0.0102001 'Nonius RMAT' 0.1094714 -0.0026773 -0.0051284 -0.0269245 -0.0151142 -0.0748134 0.0292930 0.0772122 0.0106948 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 N2 Zn1 N1 90.16(11) . . ? N2 Zn1 Cl2 117.84(9) . . ? N1 Zn1 Cl2 110.41(9) . . ? N2 Zn1 Cl1 108.70(9) . . ? N1 Zn1 Cl1 109.36(8) . . ? Cl2 Zn1 Cl1 117.02(6) . . ? C1 N1 C5 119.7(3) . . ? C1 N1 Zn1 118.9(2) . . ? C5 N1 Zn1 116.1(2) . . ? C7 N2 C11 119.5(3) . . ? C7 N2 Zn1 118.6(2) . . ? C11 N2 Zn1 121.1(2) . . ? N1 C1 C2 122.7(3) . . ? N1 C1 H1 118.7 . . ? C2 C1 H1 118.7 . . ? C3 C2 C1 118.2(3) . . ? C3 C2 H2 120.9 . . ? C1 C2 H2 120.9 . . ? C2 C3 C4 121.2(3) . . ? C2 C3 H3 119.4 . . ? C4 C3 H3 119.4 . . ? C3 C4 C5 116.5(3) . . ? C3 C4 C14 124.1(3) . . ? C5 C4 C14 119.3(3) . . ? N1 C5 C4 121.0(3) . . ? N1 C5 C6 118.5(3) . . ? C4 C5 C6 120.4(3) . . ? C12 C6 C5 118.9(3) . . ? C12 C6 C7 119.7(3) . . ? C5 C6 C7 121.0(3) . . ? N2 C7 C8 120.4(3) . . ? N2 C7 C6 121.0(3) . . ? C8 C7 C6 118.6(3) . . ? C9 C8 C7 119.7(3) . . ? C9 C8 H8 120.1 . . ? C7 C8 H8 120.1 . . ? C8 C9 C10 119.7(4) . . ? C8 C9 H9 120.1 . . ? C10 C9 H9 120.1 . . ? C9 C10 C11 118.2(3) . . ? C9 C10 H10 120.9 . . ? C11 C10 H10 120.9 . . ? N2 C11 C10 122.3(3) . . ? N2 C11 H11 118.8 . . ? C10 C11 H11 118.8 . . ? C6 C12 C13 121.3(3) . . ? C6 C12 C19 119.7(3) . . ? C13 C12 C19 119.0(3) . . ? C18 C13 C14 118.0(3) . . ? C18 C13 C12 122.1(3) . . ? C14 C13 C12 120.0(3) . . ? C15 C14 C13 118.8(3) . . ? C15 C14 C4 122.4(3) . . ? C13 C14 C4 118.6(3) . . ? C16 C15 C14 122.8(3) . . ? C16 C15 H15 118.6 . . ? C14 C15 H15 118.6 . . ? C15 C16 C17 117.3(3) . . ? C15 C16 C25 121.6(3) . . ? C17 C16 C25 121.0(3) . . ? C18 C17 C16 121.8(3) . . ? C18 C17 H17 119.1 . . ? C16 C17 H17 119.1 . . ? C17 C18 C13 121.2(3) . . ? C17 C18 H18 119.4 . . ? C13 C18 H18 119.4 . . ? C24 C19 C20 117.7(3) . . ? C24 C19 C12 123.6(3) . . ? C20 C19 C12 118.7(3) . . ? C21 C20 C19 120.4(3) . . ? C21 C20 H20 119.8 . . ? C19 C20 H20 119.8 . . ? C22 C21 C20 121.8(3) . . ? C22 C21 H21 119.1 . . ? C20 C21 H21 119.1 . . ? C21 C22 C23 117.0(3) . . ? C21 C22 C29 121.3(3) . . ? C23 C22 C29 121.6(3) . . ? C24 C23 C22 121.3(3) . . ? C24 C23 H23 119.3 . . ? C22 C23 H23 119.3 . . ? C23 C24 C19 121.6(3) . . ? C23 C24 H24 119.2 . . ? C19 C24 H24 119.2 . . ? C28A C25 C27A 109.1(7) . . ? C28A C25 C26A 109.6(8) . . ? C27A C25 C26A 109.0(7) . . ? C27B C25 C26B 110.0(8) . . ? C27B C25 C28B 108.8(7) . . ? C26B C25 C28B 106.3(7) . . ? C28A C25 C16 112.6(8) . . ? C27B C25 C16 111.3(8) . . ? C27A C25 C16 109.1(7) . . ? C26A C25 C16 107.4(8) . . ? C26B C25 C16 108.7(8) . . ? C28B C25 C16 111.7(7) . . ? C25 C26A H26A 109.5 . . ? C25 C26A H26B 109.5 . . ? H26A C26A H26B 109.5 . . ? C25 C26A H26C 109.5 . . ? H26A C26A H26C 109.5 . . ? H26B C26A H26C 109.5 . . ? C25 C27A H27A 109.5 . . ? C25 C27A H27B 109.5 . . ? H27A C27A H27B 109.5 . . ? C25 C27A H27C 109.5 . . ? H27A C27A H27C 109.5 . . ? H27B C27A H27C 109.5 . . ? C25 C28A H28A 109.5 . . ? C25 C28A H28B 109.5 . . ? H28A C28A H28B 109.5 . . ? C25 C28A H28C 109.5 . . ? H28A C28A H28C 109.5 . . ? H28B C28A H28C 109.5 . . ? C25 C26B H26D 109.5 . . ? C25 C26B H26E 109.5 . . ? H26D C26B H26E 109.5 . . ? C25 C26B H26F 109.5 . . ? H26D C26B H26F 109.5 . . ? H26E C26B H26F 109.5 . . ? C25 C27B H27D 109.5 . . ? C25 C27B H27E 109.5 . . ? H27D C27B H27E 109.5 . . ? C25 C27B H27F 109.5 . . ? H27D C27B H27F 109.5 . . ? H27E C27B H27F 109.5 . . ? C25 C28B H28D 109.5 . . ? C25 C28B H28E 109.5 . . ? H28D C28B H28E 109.5 . . ? C25 C28B H28F 109.5 . . ? H28D C28B H28F 109.5 . . ? H28E C28B H28F 109.5 . . ? C32A C29 C30A 114.0(7) . . ? C30B C29 C31B 110.1(6) . . ? C32A C29 C22 108.5(6) . . ? C30A C29 C22 112.4(5) . . ? C30B C29 C22 110.2(4) . . ? C31B C29 C22 115.1(4) . . ? C30B C29 C32B 107.3(6) . . ? C31B C29 C32B 104.3(5) . . ? C22 C29 C32B 109.5(4) . . ? C32A C29 C31A 110.8(7) . . ? C30A C29 C31A 105.6(6) . . ? C22 C29 C31A 105.2(5) . . ? C29 C30A H30A 109.5 . . ? C29 C30A H30B 109.5 . . ? H30A C30A H30B 109.5 . . ? C29 C30A H30C 109.5 . . ? H30A C30A H30C 109.5 . . ? H30B C30A H30C 109.5 . . ? C29 C31A H31A 109.5 . . ? C29 C31A H31B 109.5 . . ? H31A C31A H31B 109.5 . . ? C29 C31A H31C 109.5 . . ? H31A C31A H31C 109.5 . . ? H31B C31A H31C 109.5 . . ? C29 C32A H32A 109.5 . . ? C29 C32A H32B 109.5 . . ? H32A C32A H32B 109.5 . . ? C29 C32A H32C 109.5 . . ? H32A C32A H32C 109.5 . . ? H32B C32A H32C 109.5 . . ? C29 C30B H30D 109.5 . . ? C29 C30B H30E 109.5 . . ? H30D C30B H30E 109.5 . . ? C29 C30B H30F 109.5 . . ? H30D C30B H30F 109.5 . . ? H30E C30B H30F 109.5 . . ? C29 C31B H31D 109.5 . . ? C29 C31B H31E 109.5 . . ? H31D C31B H31E 109.5 . . ? C29 C31B H31F 109.5 . . ? H31D C31B H31F 109.5 . . ? H31E C31B H31F 109.5 . . ? C29 C32B H32D 109.5 . . ? C29 C32B H32E 109.5 . . ? H32D C32B H32E 109.5 . . ? C29 C32B H32F 109.5 . . ? H32D C32B H32F 109.5 . . ? H32E C32B H32F 109.5 . . ? C33A O1A H1O 106.7 . . ? O1A C33A C34A 115.4(11) . . ? O1A C33A H33A 108.4 . . ? C34A C33A H33A 108.4 . . ? O1A C33A H33B 108.4 . . ? C34A C33A H33B 108.4 . . ? H33A C33A H33B 107.5 . . ? C33A C34A H34A 109.5 . . ? C33A C34A H34B 109.5 . . ? H34A C34A H34B 109.5 . . ? C33A C34A H34C 109.5 . . ? H34A C34A H34C 109.5 . . ? H34B C34A H34C 109.5 . . ? C33B O1B H2O 104.5 . . ? O1B C33B C34B 111.6(14) . . ? O1B C33B H33C 109.3 . . ? C34B C33B H33C 109.3 . . ? O1B C33B H33D 109.3 . . ? C34B C33B H33D 109.3 . . ? H33C C33B H33D 108.0 . . ? C33B C34B H34D 109.5 . . ? C33B C34B H34E 109.5 . . ? H34D C34B H34E 109.5 . . ? C33B C34B H34F 109.5 . . ? H34D C34B H34F 109.5 . . ? H34E C34B H34F 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 N2 2.021(3) . ? Zn1 N1 2.076(3) . ? Zn1 Cl2 2.1918(12) . ? Zn1 Cl1 2.2243(12) . ? N1 C1 1.323(4) . ? N1 C5 1.361(4) . ? N2 C7 1.340(4) . ? N2 C11 1.349(4) . ? C1 C2 1.379(5) . ? C1 H1 0.9500 . ? C2 C3 1.369(5) . ? C2 H2 0.9500 . ? C3 C4 1.403(4) . ? C3 H3 0.9500 . ? C4 C5 1.409(4) . ? C4 C14 1.455(5) . ? C5 C6 1.452(4) . ? C6 C12 1.367(5) . ? C6 C7 1.504(4) . ? C7 C8 1.397(5) . ? C8 C9 1.372(5) . ? C8 H8 0.9500 . ? C9 C10 1.378(5) . ? C9 H9 0.9500 . ? C10 C11 1.383(5) . ? C10 H10 0.9500 . ? C11 H11 0.9500 . ? C12 C13 1.446(4) . ? C12 C19 1.498(4) . ? C13 C18 1.408(5) . ? C13 C14 1.416(4) . ? C14 C15 1.403(4) . ? C15 C16 1.382(5) . ? C15 H15 0.9500 . ? C16 C17 1.399(5) . ? C16 C25 1.542(5) . ? C17 C18 1.368(5) . ? C17 H17 0.9500 . ? C18 H18 0.9500 . ? C19 C24 1.379(4) . ? C19 C20 1.397(4) . ? C20 C21 1.391(5) . ? C20 H20 0.9500 . ? C21 C22 1.382(4) . ? C21 H21 0.9500 . ? C22 C23 1.397(5) . ? C22 C29 1.530(5) . ? C23 C24 1.376(5) . ? C23 H23 0.9500 . ? C24 H24 0.9500 . ? C25 C28A 1.503(7) . ? C25 C27B 1.507(7) . ? C25 C27A 1.513(6) . ? C25 C26A 1.516(6) . ? C25 C26B 1.522(7) . ? C25 C28B 1.523(6) . ? C26A H26A 0.9800 . ? C26A H26B 0.9800 . ? C26A H26C 0.9800 . ? C27A H27A 0.9800 . ? C27A H27B 0.9800 . ? C27A H27C 0.9800 . ? C28A H28A 0.9800 . ? C28A H28B 0.9800 . ? C28A H28C 0.9800 . ? C26B H26D 0.9800 . ? C26B H26E 0.9800 . ? C26B H26F 0.9800 . ? C27B H27D 0.9800 . ? C27B H27E 0.9800 . ? C27B H27F 0.9800 . ? C28B H28D 0.9800 . ? C28B H28E 0.9800 . ? C28B H28F 0.9800 . ? C29 C32A 1.478(6) . ? C29 C30A 1.492(6) . ? C29 C30B 1.494(6) . ? C29 C31B 1.511(6) . ? C29 C32B 1.540(6) . ? C29 C31A 1.543(6) . ? C30A H30A 0.9800 . ? C30A H30B 0.9800 . ? C30A H30C 0.9800 . ? C31A H31A 0.9800 . ? C31A H31B 0.9800 . ? C31A H31C 0.9800 . ? C32A H32A 0.9800 . ? C32A H32B 0.9800 . ? C32A H32C 0.9800 . ? C30B H30D 0.9800 . ? C30B H30E 0.9800 . ? C30B H30F 0.9800 . ? C31B H31D 0.9800 . ? C31B H31E 0.9800 . ? C31B H31F 0.9800 . ? C32B H32D 0.9800 . ? C32B H32E 0.9800 . ? C32B H32F 0.9800 . ? O1A C33A 1.418(9) . ? O1A H1O 0.9493 . ? C33A C34A 1.467(9) . ? C33A H33A 0.9900 . ? C33A H33B 0.9900 . ? C34A H34A 0.9800 . ? C34A H34B 0.9800 . ? C34A H34C 0.9800 . ? O1B C33B 1.405(10) . ? O1B H2O 0.8467 . ? C33B C34B 1.474(10) . ? C33B H33C 0.9900 . ? C33B H33D 0.9900 . ? C34B H34D 0.9800 . ? C34B H34E 0.9800 . ? C34B H34F 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 C5 N1 C1 C2 -1.8(5) . . . . ? Zn1 N1 C1 C2 151.5(3) . . . . ? N1 C1 C2 C3 -4.6(5) . . . . ? C1 C2 C3 C4 4.3(5) . . . . ? C2 C3 C4 C5 2.1(5) . . . . ? C2 C3 C4 C14 -175.2(3) . . . . ? C1 N1 C5 C4 8.6(5) . . . . ? Zn1 N1 C5 C4 -145.5(2) . . . . ? C1 N1 C5 C6 -174.5(3) . . . . ? Zn1 N1 C5 C6 31.5(4) . . . . ? C3 C4 C5 N1 -8.6(5) . . . . ? C14 C4 C5 N1 168.9(3) . . . . ? C3 C4 C5 C6 174.5(3) . . . . ? C14 C4 C5 C6 -8.0(5) . . . . ? N1 C5 C6 C12 -163.2(3) . . . . ? C4 C5 C6 C12 13.8(5) . . . . ? N1 C5 C6 C7 24.8(4) . . . . ? C4 C5 C6 C7 -158.2(3) . . . . ? C11 N2 C7 C8 3.1(5) . . . . ? Zn1 N2 C7 C8 -167.0(2) . . . . ? C11 N2 C7 C6 -177.7(3) . . . . ? Zn1 N2 C7 C6 12.2(4) . . . . ? C12 C6 C7 N2 135.8(3) . . . . ? C5 C6 C7 N2 -52.3(4) . . . . ? C12 C6 C7 C8 -45.0(4) . . . . ? C5 C6 C7 C8 126.9(3) . . . . ? N2 C7 C8 C9 -3.4(5) . . . . ? C6 C7 C8 C9 177.4(3) . . . . ? C7 C8 C9 C10 1.0(5) . . . . ? C8 C9 C10 C11 1.6(6) . . . . ? C7 N2 C11 C10 -0.5(5) . . . . ? Zn1 N2 C11 C10 169.3(3) . . . . ? C9 C10 C11 N2 -1.9(6) . . . . ? C5 C6 C12 C13 -8.5(5) . . . . ? C7 C6 C12 C13 163.5(3) . . . . ? C5 C6 C12 C19 169.3(3) . . . . ? C7 C6 C12 C19 -18.6(4) . . . . ? C6 C12 C13 C18 177.4(3) . . . . ? C19 C12 C13 C18 -0.5(5) . . . . ? C6 C12 C13 C14 -2.3(5) . . . . ? C19 C12 C13 C14 179.9(3) . . . . ? C18 C13 C14 C15 3.9(5) . . . . ? C12 C13 C14 C15 -176.5(3) . . . . ? C18 C13 C14 C4 -171.7(3) . . . . ? C12 C13 C14 C4 8.0(5) . . . . ? C3 C4 C14 C15 -0.9(5) . . . . ? C5 C4 C14 C15 -178.2(3) . . . . ? C3 C4 C14 C13 174.5(3) . . . . ? C5 C4 C14 C13 -2.8(5) . . . . ? C13 C14 C15 C16 -1.9(5) . . . . ? C4 C14 C15 C16 173.5(3) . . . . ? C14 C15 C16 C17 -1.5(5) . . . . ? C14 C15 C16 C25 -177.9(3) . . . . ? C15 C16 C17 C18 2.8(5) . . . . ? C25 C16 C17 C18 179.2(3) . . . . ? C16 C17 C18 C13 -0.7(5) . . . . ? C14 C13 C18 C17 -2.7(5) . . . . ? C12 C13 C18 C17 177.7(3) . . . . ? C6 C12 C19 C24 118.8(4) . . . . ? C13 C12 C19 C24 -63.3(4) . . . . ? C6 C12 C19 C20 -58.8(4) . . . . ? C13 C12 C19 C20 119.1(3) . . . . ? C24 C19 C20 C21 -2.5(5) . . . . ? C12 C19 C20 C21 175.2(3) . . . . ? C19 C20 C21 C22 -0.4(5) . . . . ? C20 C21 C22 C23 2.4(5) . . . . ? C20 C21 C22 C29 -177.3(3) . . . . ? C21 C22 C23 C24 -1.6(5) . . . . ? C29 C22 C23 C24 178.1(3) . . . . ? C22 C23 C24 C19 -1.3(5) . . . . ? C20 C19 C24 C23 3.4(5) . . . . ? C12 C19 C24 C23 -174.3(3) . . . . ? C15 C16 C25 C28A -149.4(12) . . . . ? C17 C16 C25 C28A 34.4(13) . . . . ? C15 C16 C25 C27B -51.0(12) . . . . ? C17 C16 C25 C27B 132.7(12) . . . . ? C15 C16 C25 C27A -28.1(12) . . . . ? C17 C16 C25 C27A 155.6(11) . . . . ? C15 C16 C25 C26A 89.9(11) . . . . ? C17 C16 C25 C26A -86.3(11) . . . . ? C15 C16 C25 C26B 70.3(10) . . . . ? C17 C16 C25 C26B -106.0(10) . . . . ? C15 C16 C25 C28B -172.8(10) . . . . ? C17 C16 C25 C28B 10.9(11) . . . . ? C21 C22 C29 C32A -110.7(9) . . . . ? C23 C22 C29 C32A 69.6(9) . . . . ? C21 C22 C29 C30A 16.3(8) . . . . ? C23 C22 C29 C30A -163.4(7) . . . . ? C21 C22 C29 C30B 57.7(7) . . . . ? C23 C22 C29 C30B -122.0(7) . . . . ? C21 C22 C29 C31B -177.1(6) . . . . ? C23 C22 C29 C31B 3.2(7) . . . . ? C21 C22 C29 C32B -60.0(6) . . . . ? C23 C22 C29 C32B 120.3(6) . . . . ? C21 C22 C29 C31A 130.7(8) . . . . ? C23 C22 C29 C31A -49.0(8) . . . . ?