#------------------------------------------------------------------------------ #$Date: 2017-04-21 05:22:09 +0300 (Fri, 21 Apr 2017) $ #$Revision: 195643 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/04/27/7042732.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_7042732 loop_ _publ_author_name 'Lee, Sangseok' 'Lee, Haeri' 'Jung, Ok-Sang' _publ_section_title ; A sandwich-shaped M3L2 zinc(ii) complex containing 1,3,5-tris(dimethyl(pyridin-3-yl)silyl)benzene: selective photoluminescence recognition of diiodomethane ; _journal_name_full 'Dalton Trans.' _journal_paper_doi 10.1039/C7DT01138E _journal_year 2017 _chemical_formula_sum 'C62 H83 Cl3 N10 O16 Si6 Zn3' _chemical_formula_weight 1695.38 _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' _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _atom_sites_solution_hydrogens mixed _audit_creation_method SHELXL-2014/7 _audit_update_record ; 2017-02-27 deposited with the CCDC. 2017-04-05 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 92.6230(10) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 20.8466(3) _cell_length_b 16.4944(3) _cell_length_c 23.9629(4) _cell_measurement_reflns_used 9934 _cell_measurement_temperature 173(2) _cell_measurement_theta_max 25.35 _cell_measurement_theta_min 2.31 _cell_volume 8231.1(2) _computing_cell_refinement 'Bruker APEX2' _computing_data_collection 'Bruker APEX2' _computing_data_reduction 'Bruker APEX2' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _diffrn_ambient_temperature 173(2) _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 1.000 _diffrn_measurement_device_type 'Bruker Breeze CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0895 _diffrn_reflns_av_unetI/netI 0.0747 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 1.000 _diffrn_reflns_limit_h_max 26 _diffrn_reflns_limit_h_min -26 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_l_max 30 _diffrn_reflns_limit_l_min -30 _diffrn_reflns_number 141356 _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 27.000 _diffrn_reflns_theta_min 1.266 _exptl_absorpt_coefficient_mu 1.116 _exptl_absorpt_correction_T_max 0.989 _exptl_absorpt_correction_T_min 0.977 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details SADABS _exptl_crystal_colour orange _exptl_crystal_density_diffrn 1.368 _exptl_crystal_description block _exptl_crystal_F_000 3512 _exptl_crystal_size_max 0.021 _exptl_crystal_size_mid 0.016 _exptl_crystal_size_min 0.010 _exptl_transmission_factor_max 0.007 _exptl_transmission_factor_min 0.002 _refine_diff_density_max 1.409 _refine_diff_density_min -0.887 _refine_diff_density_rms 0.115 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.000 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 955 _refine_ls_number_reflns 17953 _refine_ls_number_restraints 80 _refine_ls_restrained_S_all 1.018 _refine_ls_R_factor_all 0.0811 _refine_ls_R_factor_gt 0.0509 _refine_ls_shift/su_max 0.012 _refine_ls_shift/su_mean 0.001 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0950P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1513 _refine_ls_wR_factor_ref 0.1631 _reflns_Friedel_coverage 0.000 _reflns_number_gt 11066 _reflns_number_total 17953 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c7dt01138e2.cif _cod_data_source_block Zn _cod_depositor_comments ; The following automatic conversions were performed: '_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed to 'multi-scan' according to /home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26. Automatic conversion script Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas ; _cod_database_code 7042732 _shelx_shelxl_version_number 2014/7 _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 0.977 _shelx_estimated_absorpt_t_max 0.989 _shelx_res_file ; Zn.res created by SHELXL-2014/7 TITL Zn in P2(1)/n CELL 0.71073 20.8466 16.4944 23.9629 90.000 92.623 90.000 ZERR 4.00 0.0003 0.0003 0.0004 0.000 0.001 0.000 LATT 1 SYMM 0.5-X, 0.5+Y, 0.5-Z SFAC C H N O Si Cl Zn UNIT 248 332 40 64 24 12 12 TEMP -100.000 OMIT -4 54 SIZE 0.021 0.016 0.010 L.S. 4 BOND $H FMAP 2 PLAN 20 ACTA DFIX 1.408 0.002 CL3 O12 DFIX -1.408 0.002 CL3 O12 DFIX 1.510 0.005 CL3 O13 DFIX -1.510 0.005 CL3 O13 DFIX 1.391 0.005 CL3 O14 DFIX -1.391 0.005 CL3 O14 DFIX -1.374 0.005 CL3 O15 DFIX 1.374 0.005 CL3 O15 DFIX 1.333 0.002 CL3' O12' DFIX -1.333 0.002 CL3' O12' DFIX 1.510 0.005 CL3' O13' DFIX -1.510 0.005 CL3' O13' DFIX 1.453 0.002 CL3' O14' DFIX -1.453 0.002 CL3' O14' DFIX 1.332 0.002 CL3' O15' DFIX -1.332 0.002 CL3' O15' DFIX 1.100 0.002 N10 C61 DFIX -1.100 0.002 N10 C61 DFIX 1.403 0.002 C61 C62 DFIX -1.403 0.002 C61 C62 DFIX 2.501 0.005 N10 C62 DFIX -2.501 0.005 N10 C62 DFIX -1.435 0.005 C59 C60 DFIX 1.435 0.005 C59 C60 ISOR 0.014 O14' O16 O17 ISOR 0.016 O5 O6 O12' O13' O15' O13 O15 WGHT 0.095000 FVAR 0.06523 ZN1 7 0.281684 0.237845 0.787377 11.00000 0.02390 0.04575 = 0.03094 0.00167 0.00754 0.00164 ZN2 7 0.351837 0.331312 0.899917 11.00000 0.03345 0.05226 = 0.04946 -0.01746 0.01966 -0.01038 ZN3 7 0.352477 0.124904 0.893352 11.00000 0.03128 0.05059 = 0.03452 0.00590 0.01178 0.01051 SI1 5 0.448815 0.206332 0.603433 11.00000 0.02619 0.04614 = 0.02422 -0.00267 0.00228 0.00315 SI2 5 0.577955 0.389135 0.775118 11.00000 0.02632 0.03401 = 0.03329 -0.00147 0.00323 -0.00148 SI3 5 0.589234 0.052301 0.788725 11.00000 0.02522 0.03494 = 0.03051 -0.00163 0.00283 0.00717 SI4 5 0.037611 0.273444 0.888300 11.00000 0.02617 0.06900 = 0.03358 0.01641 0.00724 0.01636 SI5 5 0.182824 0.405786 1.073987 11.00000 0.03829 0.04171 = 0.05194 -0.01731 0.01916 -0.00602 SI6 5 0.155398 0.063347 1.048162 11.00000 0.02708 0.03499 = 0.03403 0.00998 0.00688 0.00442 CL1 6 0.265871 0.237107 0.417543 11.00000 0.06258 0.04014 = 0.05453 -0.00912 0.00077 -0.00846 CL2 6 0.365362 0.179837 1.078480 11.00000 0.04322 0.06955 = 0.04962 -0.00872 0.00277 -0.00012 O1 4 0.333520 0.149842 0.816604 11.00000 0.04781 0.04697 = 0.03100 -0.00383 0.00455 0.01704 AFIX 43 H1 2 0.351653 0.115015 0.789964 11.00000 -1.20000 AFIX 0 O2 4 0.309191 0.331609 0.827775 11.00000 0.05310 0.04148 = 0.05562 -0.00303 0.00580 0.00208 AFIX 43 H2 2 0.301055 0.382773 0.810676 11.00000 -1.20000 AFIX 0 O3 4 0.335354 0.225915 0.930471 11.00000 0.04920 0.05186 = 0.03541 -0.00447 0.01848 0.00002 AFIX 43 H3 2 0.317590 0.223418 0.966238 11.00000 -1.20000 AFIX 0 O4 4 0.219165 0.228945 0.458780 11.00000 0.08834 0.11210 = 0.11326 -0.03134 0.04108 -0.00245 O5 4 0.319893 0.246944 0.450462 11.00000 0.06722 0.41066 = 0.10457 -0.07596 0.00194 -0.04916 O6 4 0.264931 0.302517 0.385811 11.00000 0.61900 0.06467 = 0.07600 0.01884 0.06780 0.09280 O7 4 0.271325 0.167706 0.384546 11.00000 0.17816 0.03889 = 0.05760 -0.01038 0.02879 -0.00149 O8 4 0.312518 0.218838 1.049861 11.00000 0.09956 0.17417 = 0.09099 -0.00588 -0.00359 0.06567 O9 4 0.366830 0.101111 1.057776 11.00000 0.13305 0.08211 = 0.18284 -0.03793 0.01532 0.00670 O10 4 0.361334 0.183550 1.133929 11.00000 0.18785 0.25222 = 0.03998 -0.00036 0.02852 0.00547 O11 4 0.421330 0.218721 1.059775 11.00000 0.10213 0.15782 = 0.12956 -0.01983 0.04427 -0.04121 PART 1 CL3 6 0.162247 0.448547 0.738913 10.60000 0.10767 0.07425 = 0.05666 0.02576 0.03402 0.03190 O12 4 0.137115 0.519889 0.761539 10.60000 0.10580 0.05708 = 0.06835 0.02164 0.02716 0.03192 O13 4 0.231687 0.453779 0.760229 10.60000 0.16124 0.27258 = 0.23949 0.16235 0.09133 0.13704 O14 4 0.158763 0.456873 0.681181 10.60000 0.18765 0.07119 = 0.04801 0.03185 0.04398 0.02466 O15 4 0.129740 0.382962 0.757878 10.60000 0.39169 0.07210 = 0.12919 0.03547 0.07771 -0.04139 PART 2 CL3' 6 0.173692 0.460730 0.759895 10.40000 0.06395 0.05557 = 0.18483 0.04700 0.00376 -0.00229 O12' 4 0.196886 0.386622 0.751786 10.40000 0.18846 0.04292 = 0.11402 0.03714 0.02010 0.06027 O13' 4 0.104163 0.468205 0.772991 10.40000 0.11508 0.28723 = 0.25420 0.02433 0.00348 0.06407 O14' 4 0.184068 0.439941 0.818542 10.40000 0.27694 0.18385 = 0.26154 0.06444 -0.00703 0.01150 O15' 4 0.214485 0.521637 0.753136 10.40000 0.13842 0.11399 = 0.27551 0.04251 -0.01432 -0.07389 PART 0 O16 4 0.348653 0.495999 0.831012 10.50000 0.31652 0.20832 = 0.23716 0.08715 0.01854 -0.06003 AFIX 3 H16A 2 0.312033 0.503138 0.844432 10.50000 -1.20000 H16B 2 0.343853 0.466099 0.802230 10.50000 -1.20000 AFIX 0 O17 4 0.228246 0.532305 0.863696 10.50000 0.22665 0.20054 = 0.38341 -0.08619 -0.18004 0.06709 AFIX 3 H17B 2 0.212156 0.563125 0.838906 10.50000 -1.20000 H17C 2 0.244116 0.564685 0.895716 10.50000 -1.20000 AFIX 0 N1 3 0.293468 0.239933 0.704081 11.00000 0.02694 0.04241 = 0.03020 0.00539 0.00428 0.00159 N2 3 0.448562 0.342394 0.896797 11.00000 0.03499 0.04965 = 0.04404 -0.01435 0.01419 -0.00805 N3 3 0.446840 0.094645 0.900019 11.00000 0.03340 0.05059 = 0.02916 0.00512 0.00367 0.01116 N4 3 0.188318 0.205075 0.793445 11.00000 0.02929 0.04100 = 0.03442 0.00480 0.00875 -0.00140 N5 3 0.318691 0.414444 0.953561 11.00000 0.04888 0.05185 = 0.07647 -0.03012 0.03611 -0.02066 N6 3 0.302172 0.043261 0.936773 11.00000 0.02829 0.04177 = 0.03690 0.00143 0.00568 0.00686 N7 3 0.035348 0.066186 0.618531 11.00000 0.12413 0.10745 = 0.17152 -0.00600 0.05683 0.01559 N8 3 0.594298 0.220176 1.073866 11.00000 0.05141 0.14281 = 0.07991 -0.00836 0.00524 0.01561 N9 3 0.698047 0.767048 0.745506 11.00000 0.11916 0.14422 = 0.14492 0.02606 0.02616 -0.06527 N10 3 0.426765 0.494978 0.615099 11.00000 0.16323 0.17523 = 0.11188 0.00177 0.02893 -0.03442 C1 1 0.352128 0.224639 0.684631 11.00000 0.02174 0.04481 = 0.02885 0.00323 -0.00090 0.00032 AFIX 43 H1A 2 0.386653 0.215901 0.711211 11.00000 -1.20000 AFIX 0 C2 1 0.365127 0.220896 0.629058 11.00000 0.02661 0.03849 = 0.03067 0.00387 0.00247 -0.00081 C3 1 0.313157 0.231602 0.590766 11.00000 0.03575 0.06381 = 0.03017 0.00969 0.00130 0.00032 AFIX 43 H3A 2 0.319437 0.228697 0.551800 11.00000 -1.20000 AFIX 0 C4 1 0.252894 0.246355 0.609655 11.00000 0.02512 0.07610 = 0.03814 0.01633 -0.00560 0.00163 AFIX 43 H4A 2 0.217277 0.252698 0.583853 11.00000 -1.20000 AFIX 0 C5 1 0.244568 0.251866 0.666284 11.00000 0.02240 0.05638 = 0.04727 0.01515 0.00264 0.00209 AFIX 43 H5A 2 0.203218 0.264421 0.678981 11.00000 -1.20000 AFIX 0 C6 1 0.450267 0.108985 0.564941 11.00000 0.05397 0.06689 = 0.05733 -0.02587 -0.00998 0.01316 AFIX 33 H6A 2 0.442823 0.064173 0.590707 11.00000 -1.20000 H6B 2 0.416537 0.109168 0.535080 11.00000 -1.20000 H6C 2 0.492208 0.102121 0.548674 11.00000 -1.20000 AFIX 0 C7 1 0.462665 0.291577 0.556085 11.00000 0.03310 0.08200 = 0.03478 0.01245 0.00285 -0.00289 AFIX 33 H7A 2 0.461760 0.342570 0.577023 11.00000 -1.20000 H7B 2 0.504645 0.285285 0.539791 11.00000 -1.20000 H7C 2 0.428974 0.292332 0.526196 11.00000 -1.20000 AFIX 0 C8 1 0.476979 0.365361 0.850297 11.00000 0.03283 0.03497 = 0.03954 -0.00707 0.00862 -0.00307 AFIX 43 H8A 2 0.450291 0.380494 0.818816 11.00000 -1.20000 AFIX 0 C9 1 0.543398 0.368409 0.845291 11.00000 0.02750 0.02892 = 0.03825 -0.00643 0.00619 -0.00235 C10 1 0.580487 0.345439 0.892080 11.00000 0.03176 0.05913 = 0.03912 0.00346 0.00341 -0.00641 AFIX 43 H10A 2 0.625992 0.346755 0.891252 11.00000 -1.20000 AFIX 0 C11 1 0.551675 0.320691 0.939816 11.00000 0.04769 0.08713 = 0.04020 0.00637 0.00314 -0.00871 AFIX 43 H11A 2 0.577085 0.304573 0.971827 11.00000 -1.20000 AFIX 0 C12 1 0.486032 0.319566 0.940642 11.00000 0.05110 0.07126 = 0.03787 -0.00504 0.01708 -0.01731 AFIX 43 H12A 2 0.466499 0.301923 0.973570 11.00000 -1.20000 AFIX 0 C13 1 0.532754 0.472041 0.738806 11.00000 0.05714 0.03973 = 0.04932 0.00015 -0.00087 0.00439 AFIX 33 H13A 2 0.487404 0.456806 0.733945 11.00000 -1.20000 H13B 2 0.536582 0.521720 0.761142 11.00000 -1.20000 H13C 2 0.550392 0.481403 0.702145 11.00000 -1.20000 AFIX 0 C14 1 0.664145 0.415163 0.785296 11.00000 0.03273 0.06312 = 0.04532 -0.00302 0.00832 -0.01235 AFIX 33 H14A 2 0.686902 0.370483 0.804520 11.00000 -1.20000 H14B 2 0.682468 0.424229 0.748877 11.00000 -1.20000 H14C 2 0.668659 0.464546 0.807874 11.00000 -1.20000 AFIX 0 C15 1 0.480987 0.080942 0.854886 11.00000 0.03023 0.04138 = 0.02834 0.00150 0.00349 0.00617 AFIX 43 H15A 2 0.458276 0.079856 0.819607 11.00000 -1.20000 AFIX 0 C16 1 0.546498 0.068280 0.855542 11.00000 0.02965 0.03382 = 0.03047 0.00117 -0.00094 0.00555 C17 1 0.577689 0.070432 0.908209 11.00000 0.03439 0.09359 = 0.03241 -0.00199 -0.00291 0.01634 AFIX 43 H17A 2 0.622711 0.061570 0.911912 11.00000 -1.20000 AFIX 0 C18 1 0.543646 0.085272 0.954587 11.00000 0.05174 0.12969 = 0.03224 -0.00289 -0.00770 0.02525 AFIX 43 H18A 2 0.565208 0.088358 0.990318 11.00000 -1.20000 AFIX 0 C19 1 0.478357 0.095698 0.949483 11.00000 0.04731 0.08802 = 0.03485 -0.00007 0.00872 0.02513 AFIX 43 H19A 2 0.455062 0.103886 0.982173 11.00000 -1.20000 AFIX 0 C20 1 0.676565 0.049438 0.804869 11.00000 0.02945 0.06712 = 0.04985 0.00977 0.00536 0.01607 AFIX 33 H20A 2 0.690355 0.100908 0.821963 11.00000 -1.20000 H20B 2 0.686639 0.004898 0.830882 11.00000 -1.20000 H20C 2 0.699104 0.040986 0.770340 11.00000 -1.20000 AFIX 0 C21 1 0.561210 -0.044381 0.756203 11.00000 0.05723 0.03956 = 0.04651 -0.00207 0.00153 0.00520 AFIX 33 H21A 2 0.514780 -0.041617 0.747968 11.00000 -1.20000 H21B 2 0.583265 -0.053224 0.721471 11.00000 -1.20000 H21C 2 0.570800 -0.089312 0.782013 11.00000 -1.20000 AFIX 0 C22 1 0.505921 0.208806 0.666448 11.00000 0.02030 0.04094 = 0.02247 -0.00087 0.00307 0.00266 C23 1 0.524708 0.283224 0.688572 11.00000 0.02703 0.03917 = 0.02846 0.00308 0.00397 0.00261 AFIX 43 H23A 2 0.510781 0.331267 0.669807 11.00000 -1.20000 AFIX 0 C24 1 0.563549 0.290035 0.737677 11.00000 0.02541 0.03201 = 0.03002 0.00178 0.00339 -0.00026 C25 1 0.583965 0.218799 0.763700 11.00000 0.02530 0.04656 = 0.02705 -0.00469 -0.00022 0.00201 AFIX 43 H25A 2 0.611585 0.222409 0.796254 11.00000 -1.20000 AFIX 0 C26 1 0.565771 0.142301 0.744222 11.00000 0.02298 0.03736 = 0.02878 -0.00264 0.00567 0.00560 C27 1 0.526022 0.139068 0.695279 11.00000 0.02322 0.03610 = 0.03096 -0.00646 0.00552 0.00261 AFIX 43 H27A 2 0.512368 0.087674 0.681341 11.00000 -1.20000 AFIX 0 C28 1 0.150015 0.240415 0.829090 11.00000 0.02554 0.04375 = 0.02915 0.00628 0.00461 -0.00175 AFIX 43 H28A 2 0.168355 0.280657 0.853281 11.00000 -1.20000 AFIX 0 C29 1 0.085575 0.223104 0.833654 11.00000 0.02820 0.04265 = 0.03044 0.01266 0.00358 0.00019 C30 1 0.060292 0.164617 0.796712 11.00000 0.03260 0.06517 = 0.05497 0.00585 0.00633 -0.01409 AFIX 43 H30A 2 0.016163 0.150404 0.797250 11.00000 -1.20000 AFIX 0 C31 1 0.099176 0.127607 0.759585 11.00000 0.05601 0.06243 = 0.06163 -0.01632 0.00987 -0.01867 AFIX 43 H31A 2 0.081931 0.088044 0.734292 11.00000 -1.20000 AFIX 0 C32 1 0.163399 0.148045 0.759115 11.00000 0.04240 0.04408 = 0.04469 -0.00393 0.01257 -0.00877 AFIX 43 H32A 2 0.190311 0.121216 0.734039 11.00000 -1.20000 AFIX 0 C33 1 -0.040146 0.220964 0.890608 11.00000 0.02379 0.19596 = 0.04220 0.00795 0.00363 -0.01187 AFIX 33 H33A 2 -0.032886 0.163502 0.899161 11.00000 -1.20000 H33B 2 -0.065575 0.245430 0.919604 11.00000 -1.20000 H33C 2 -0.063375 0.226019 0.854286 11.00000 -1.20000 AFIX 0 C34 1 0.029399 0.383893 0.872234 11.00000 0.13615 0.09572 = 0.05962 0.02883 0.00668 0.07518 AFIX 33 H34A 2 0.072127 0.408550 0.871553 11.00000 -1.20000 H34B 2 0.006982 0.390827 0.835701 11.00000 -1.20000 H34C 2 0.004782 0.410238 0.901019 11.00000 -1.20000 AFIX 0 C35 1 0.273647 0.392356 0.988485 11.00000 0.04082 0.04277 = 0.05948 -0.02079 0.02206 -0.01445 AFIX 43 H35A 2 0.260114 0.337354 0.987757 11.00000 -1.20000 AFIX 0 C36 1 0.245156 0.444427 1.025895 11.00000 0.04691 0.04257 = 0.06811 -0.02468 0.02644 -0.01404 C37 1 0.266609 0.523921 1.025085 11.00000 0.08645 0.05766 = 0.12112 -0.04805 0.06271 -0.03161 AFIX 43 H37A 2 0.249265 0.562367 1.049777 11.00000 -1.20000 AFIX 0 C38 1 0.312613 0.548244 0.989147 11.00000 0.11976 0.05999 = 0.15109 -0.05359 0.08960 -0.05169 AFIX 43 H38A 2 0.326614 0.603037 0.988614 11.00000 -1.20000 AFIX 0 C39 1 0.337696 0.492359 0.954373 11.00000 0.09161 0.06983 = 0.13306 -0.04900 0.07834 -0.04362 AFIX 43 H39A 2 0.369722 0.509028 0.929852 11.00000 -1.20000 AFIX 0 C40 1 0.123830 0.488275 1.083181 11.00000 0.05834 0.04319 = 0.07325 -0.01801 0.03198 -0.00411 AFIX 33 H40A 2 0.104170 0.503383 1.046726 11.00000 -1.20000 H40B 2 0.090432 0.469575 1.107629 11.00000 -1.20000 H40C 2 0.145702 0.535471 1.100047 11.00000 -1.20000 AFIX 0 C41 1 0.222114 0.373994 1.141739 11.00000 0.05495 0.07761 = 0.05916 -0.02500 0.00287 -0.01263 AFIX 33 H41A 2 0.252876 0.330450 1.135250 11.00000 -1.20000 H41B 2 0.244718 0.420338 1.159040 11.00000 -1.20000 H41C 2 0.189448 0.354443 1.166622 11.00000 -1.20000 AFIX 0 C42 1 0.253008 0.070105 0.966930 11.00000 0.03409 0.03136 = 0.03364 0.00415 0.00523 0.00615 AFIX 43 H42A 2 0.239303 0.124608 0.961656 11.00000 -1.20000 AFIX 0 C43 1 0.221468 0.023083 1.004970 11.00000 0.02388 0.03344 = 0.03597 0.00449 0.00380 0.00031 C44 1 0.243680 -0.056597 1.011178 11.00000 0.04109 0.03071 = 0.04918 0.00699 0.00273 0.00336 AFIX 43 H44A 2 0.223893 -0.092049 1.036477 11.00000 -1.20000 AFIX 0 C45 1 0.294104 -0.084263 0.980890 11.00000 0.04562 0.02838 = 0.05396 -0.00208 0.00249 0.00754 AFIX 43 H45A 2 0.309355 -0.138210 0.985635 11.00000 -1.20000 AFIX 0 C46 1 0.321655 -0.033556 0.944259 11.00000 0.03471 0.04481 = 0.04441 -0.00891 0.00330 0.00919 AFIX 43 H46A 2 0.355916 -0.053238 0.923226 11.00000 -1.20000 AFIX 0 C47 1 0.183645 0.064397 1.122997 11.00000 0.05916 0.07423 = 0.03587 0.01485 0.00640 0.02208 AFIX 33 H47A 2 0.221011 0.100193 1.127798 11.00000 -1.20000 H47B 2 0.149133 0.084220 1.145847 11.00000 -1.20000 H47C 2 0.195660 0.009332 1.134739 11.00000 -1.20000 AFIX 0 C48 1 0.084955 -0.003595 1.037637 11.00000 0.04154 0.04883 = 0.08152 0.01446 0.01544 -0.00334 AFIX 33 H48A 2 0.070767 -0.003403 0.998078 11.00000 -1.20000 H48B 2 0.096609 -0.058910 1.049067 11.00000 -1.20000 H48C 2 0.050081 0.015977 1.060175 11.00000 -1.20000 AFIX 0 C49 1 0.086659 0.261056 0.955146 11.00000 0.02377 0.03863 = 0.03061 0.00929 0.00814 0.00602 C50 1 0.109852 0.326240 0.987571 11.00000 0.02667 0.03416 = 0.04112 0.00677 0.01315 0.00544 AFIX 43 H50A 2 0.100277 0.379799 0.975217 11.00000 -1.20000 AFIX 0 C51 1 0.146371 0.315880 1.037176 11.00000 0.02830 0.03543 = 0.04141 -0.00524 0.01648 -0.00106 C52 1 0.158249 0.236886 1.054973 11.00000 0.02278 0.04332 = 0.02815 -0.00109 0.00471 0.00147 AFIX 43 H52A 2 0.181696 0.228574 1.089429 11.00000 -1.20000 AFIX 0 C53 1 0.137051 0.168942 1.024167 11.00000 0.01979 0.03449 = 0.02543 0.00429 0.00575 0.00122 C54 1 0.102091 0.182883 0.974409 11.00000 0.02130 0.03384 = 0.02919 -0.00001 0.00603 0.00123 AFIX 43 H54A 2 0.088062 0.137665 0.952537 11.00000 -1.20000 AFIX 0 C55 1 -0.020017 0.076149 0.607868 11.00000 0.12179 0.06687 = 0.13362 0.01586 0.05772 0.01232 C56 1 -0.086875 0.086677 0.601127 11.00000 0.12777 0.09126 = 0.13145 0.01771 0.01298 0.03442 AFIX 133 H56A 2 -0.107358 0.034125 0.593444 11.00000 -1.20000 H56B 2 -0.096576 0.123617 0.569840 11.00000 -1.20000 H56C 2 -0.103277 0.109624 0.635401 11.00000 -1.20000 AFIX 0 C57 1 0.566523 0.211437 1.112927 11.00000 0.03883 0.09396 = 0.07428 -0.00663 0.00191 0.00465 C58 1 0.533458 0.201601 1.163301 11.00000 0.08927 0.19500 = 0.09583 0.00666 0.03270 -0.00934 AFIX 133 H58A 2 0.563140 0.180200 1.192592 11.00000 -1.20000 H58B 2 0.497697 0.163668 1.156880 11.00000 -1.20000 H58C 2 0.516819 0.254176 1.175040 11.00000 -1.20000 AFIX 0 C59 1 0.652041 0.717325 0.752859 11.00000 0.18762 0.12453 = 0.04788 -0.02051 -0.03838 0.04439 C60 1 0.598742 0.670167 0.764969 11.00000 0.12994 0.10025 = 0.08942 -0.00443 -0.03406 -0.03072 AFIX 133 H60A 2 0.604174 0.648938 0.803089 11.00000 -1.20000 H60B 2 0.594808 0.624925 0.738524 11.00000 -1.20000 H60C 2 0.559870 0.703571 0.761784 11.00000 -1.20000 AFIX 0 C61 1 0.381385 0.477524 0.634056 11.00000 0.14583 0.08326 = 0.07749 0.00083 -0.00856 -0.00048 C62 1 0.327227 0.452494 0.662156 11.00000 0.15438 0.09086 = 0.24459 -0.06724 0.10542 -0.06931 AFIX 133 H62A 2 0.340969 0.421915 0.695671 11.00000 -1.20000 H62B 2 0.300268 0.417930 0.637469 11.00000 -1.20000 H62C 2 0.302612 0.500152 0.672958 11.00000 -1.20000 AFIX 0 HKLF 4 REM Zn in P2(1)/n REM R1 = 0.0509 for 11066 Fo > 4sig(Fo) and 0.0811 for all 17953 data REM 955 parameters refined using 80 restraints END WGHT 0.0950 0.0000 REM Highest difference peak 1.409, deepest hole -0.887, 1-sigma level 0.115 Q1 1 0.6385 0.7047 0.7595 11.00000 0.05 1.41 Q2 1 0.3015 0.3012 0.4042 11.00000 0.05 1.17 Q3 1 0.3813 0.4091 0.7257 11.00000 0.05 1.02 Q4 1 0.2073 0.2600 0.3811 11.00000 0.05 0.99 Q5 1 0.2735 0.2382 0.4700 11.00000 0.05 0.55 Q6 1 0.6284 0.6366 0.7572 11.00000 0.05 0.53 Q7 1 0.3214 0.2362 1.0994 11.00000 0.05 0.53 Q8 1 0.2403 0.1996 0.3791 11.00000 0.05 0.52 Q9 1 0.3206 0.2777 0.4526 11.00000 0.05 0.49 Q10 1 0.3018 0.1579 1.1035 11.00000 0.05 0.48 Q11 1 0.3674 0.2380 1.0487 11.00000 0.05 0.48 Q12 1 0.3321 0.1989 0.4499 11.00000 0.05 0.46 Q13 1 0.3649 0.2926 0.9206 11.00000 0.05 0.44 Q14 1 0.3203 0.4757 0.6582 11.00000 0.05 0.44 Q15 1 -0.0235 0.0504 0.5579 11.00000 0.05 0.43 Q16 1 0.1983 0.5132 0.8902 11.00000 0.05 0.42 Q17 1 -0.0031 0.0271 0.5385 11.00000 0.05 0.41 Q18 1 0.3069 0.1771 0.4082 11.00000 0.05 0.41 Q19 1 0.1862 0.0471 1.0280 11.00000 0.05 0.40 Q20 1 0.7029 0.7822 0.6957 11.00000 0.05 0.40 ; _shelx_res_checksum 84519 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 0.28168(2) 0.23784(3) 0.78738(2) 0.03334(12) Uani 1 1 d . . . . . Zn2 Zn 0.35184(2) 0.33131(3) 0.89992(2) 0.04451(14) Uani 1 1 d . . . . . Zn3 Zn 0.35248(2) 0.12490(3) 0.89335(2) 0.03848(13) Uani 1 1 d . . . . . Si1 Si 0.44882(4) 0.20633(6) 0.60343(4) 0.0321(2) Uani 1 1 d . . . . . Si2 Si 0.57796(4) 0.38913(6) 0.77512(4) 0.0311(2) Uani 1 1 d . . . . . Si3 Si 0.58923(4) 0.05230(6) 0.78873(4) 0.0302(2) Uani 1 1 d . . . . . Si4 Si 0.03761(5) 0.27344(7) 0.88830(4) 0.0427(3) Uani 1 1 d . . . . . Si5 Si 0.18282(5) 0.40579(7) 1.07399(5) 0.0435(3) Uani 1 1 d . . . . . Si6 Si 0.15540(4) 0.06335(6) 1.04816(4) 0.0319(2) Uani 1 1 d . . . . . Cl1 Cl 0.26587(5) 0.23711(6) 0.41754(5) 0.0525(3) Uani 1 1 d . . . . . Cl2 Cl 0.36536(5) 0.17984(7) 1.07848(4) 0.0541(3) Uani 1 1 d . . . . . O1 O 0.33352(11) 0.14984(16) 0.81660(10) 0.0418(6) Uani 1 1 d . . . . . H1 H 0.3517 0.1150 0.7900 0.050 Uiso 1 1 calc R U . . . O2 O 0.30919(12) 0.33161(16) 0.82778(12) 0.0500(7) Uani 1 1 d . . . . . H2 H 0.3011 0.3828 0.8107 0.060 Uiso 1 1 calc R U . . . O3 O 0.33535(12) 0.22591(15) 0.93047(11) 0.0450(7) Uani 1 1 d . . . . . H3 H 0.3176 0.2234 0.9662 0.054 Uiso 1 1 calc R U . . . O4 O 0.21916(19) 0.2289(3) 0.45878(19) 0.1035(14) Uani 1 1 d . . . . . O5 O 0.3199(2) 0.2469(5) 0.4505(2) 0.194(3) Uani 1 1 d . U . . . O6 O 0.2649(5) 0.3025(3) 0.3858(2) 0.252(5) Uani 1 1 d . U . . . O7 O 0.2713(2) 0.16771(19) 0.38455(14) 0.0908(12) Uani 1 1 d . . . . . O8 O 0.3125(2) 0.2188(3) 1.04986(19) 0.1218(17) Uani 1 1 d . . . . . O9 O 0.3668(2) 0.1011(3) 1.0578(2) 0.1324(17) Uani 1 1 d . . . . . O10 O 0.3613(3) 0.1835(4) 1.13393(16) 0.159(2) Uani 1 1 d . . . . . O11 O 0.4213(2) 0.2187(3) 1.0598(2) 0.1286(18) Uani 1 1 d . . . . . Cl3 Cl 0.1622(2) 0.4485(2) 0.73891(13) 0.0786(15) Uani 0.6 1 d D . P A 1 O12 O 0.1371(4) 0.5199(3) 0.7615(2) 0.0764(19) Uani 0.6 1 d D . P A 1 O13 O 0.2317(3) 0.4538(9) 0.7602(5) 0.222(8) Uani 0.6 1 d D U P A 1 O14 O 0.1588(4) 0.4569(4) 0.68118(16) 0.101(2) Uani 0.6 1 d D . P A 1 O15 O 0.1297(8) 0.3830(6) 0.7579(4) 0.196(6) Uani 0.6 1 d D U P A 1 Cl3' Cl 0.1737(3) 0.4607(3) 0.7599(4) 0.102(3) Uani 0.4 1 d D . P B 2 O12' O 0.1969(8) 0.3866(5) 0.7518(5) 0.115(5) Uani 0.4 1 d D U P B 2 O13' O 0.1042(4) 0.4682(17) 0.7730(9) 0.219(9) Uani 0.4 1 d D U P B 2 O14' O 0.1841(11) 0.4399(13) 0.8185(4) 0.241(9) Uani 0.4 1 d D U P B 2 O15' O 0.2145(7) 0.5216(8) 0.7531(8) 0.177(7) Uani 0.4 1 d D U P B 2 O16 O 0.3487(8) 0.4960(9) 0.8310(7) 0.254(8) Uani 0.5 1 d . U P . . H16A H 0.3120 0.5031 0.8444 0.305 Uiso 0.5 1 d R U P . . H16B H 0.3439 0.4661 0.8022 0.305 Uiso 0.5 1 d R U P . . O17 O 0.2282(7) 0.5323(10) 0.8637(8) 0.276(9) Uani 0.5 1 d . U P . . H17B H 0.2122 0.5631 0.8389 0.331 Uiso 0.5 1 d R U P . . H17C H 0.2441 0.5647 0.8957 0.331 Uiso 0.5 1 d R U P . . N1 N 0.29347(13) 0.23993(18) 0.70408(12) 0.0331(7) Uani 1 1 d . . . . . N2 N 0.44856(14) 0.3424(2) 0.89680(13) 0.0425(8) Uani 1 1 d . . . . . N3 N 0.44684(13) 0.09464(19) 0.90002(12) 0.0376(7) Uani 1 1 d . . . . . N4 N 0.18832(13) 0.20508(18) 0.79345(12) 0.0347(7) Uani 1 1 d . . . . . N5 N 0.31869(16) 0.4144(2) 0.95356(16) 0.0580(10) Uani 1 1 d . . . . . N6 N 0.30217(13) 0.04326(18) 0.93677(12) 0.0355(7) Uani 1 1 d . . . . . N7 N 0.0353(3) 0.0662(4) 0.6185(3) 0.133(2) Uani 1 1 d . . . . . N8 N 0.5943(2) 0.2202(3) 1.0739(2) 0.0913(16) Uani 1 1 d . . . . . N9 N 0.6980(3) 0.7670(4) 0.7455(3) 0.135(3) Uani 1 1 d . . . . . N10 N 0.4268(3) 0.4950(5) 0.6151(3) 0.149(3) Uani 1 1 d D . . . . C1 C 0.35213(15) 0.2246(2) 0.68463(14) 0.0319(8) Uani 1 1 d . . . . . H1A H 0.3867 0.2159 0.7112 0.038 Uiso 1 1 calc R U . . . C2 C 0.36513(16) 0.2209(2) 0.62906(14) 0.0319(8) Uani 1 1 d . . . . . C3 C 0.31316(17) 0.2316(2) 0.59077(16) 0.0432(10) Uani 1 1 d . . . . . H3A H 0.3194 0.2287 0.5518 0.052 Uiso 1 1 calc R U . . . C4 C 0.25289(17) 0.2464(3) 0.60966(16) 0.0467(10) Uani 1 1 d . . . . . H4A H 0.2173 0.2527 0.5839 0.056 Uiso 1 1 calc R U . . . C5 C 0.24457(17) 0.2519(2) 0.66628(17) 0.0420(9) Uani 1 1 d . . . . . H5A H 0.2032 0.2644 0.6790 0.050 Uiso 1 1 calc R U . . . C6 C 0.4503(2) 0.1090(3) 0.56494(18) 0.0598(12) Uani 1 1 d . . . . . H6A H 0.4428 0.0642 0.5907 0.072 Uiso 1 1 calc R U . . . H6B H 0.4165 0.1092 0.5351 0.072 Uiso 1 1 calc R U . . . H6C H 0.4922 0.1021 0.5487 0.072 Uiso 1 1 calc R U . . . C7 C 0.46266(18) 0.2916(3) 0.55609(16) 0.0499(11) Uani 1 1 d . . . . . H7A H 0.4618 0.3426 0.5770 0.060 Uiso 1 1 calc R U . . . H7B H 0.5046 0.2853 0.5398 0.060 Uiso 1 1 calc R U . . . H7C H 0.4290 0.2923 0.5262 0.060 Uiso 1 1 calc R U . . . C8 C 0.47698(16) 0.3654(2) 0.85030(15) 0.0356(8) Uani 1 1 d . . . . . H8A H 0.4503 0.3805 0.8188 0.043 Uiso 1 1 calc R U . . . C9 C 0.54340(15) 0.3684(2) 0.84529(14) 0.0314(8) Uani 1 1 d . . . . . C10 C 0.58049(17) 0.3454(3) 0.89208(15) 0.0433(9) Uani 1 1 d . . . . . H10A H 0.6260 0.3468 0.8913 0.052 Uiso 1 1 calc R U . . . C11 C 0.5517(2) 0.3207(3) 0.93982(18) 0.0583(12) Uani 1 1 d . . . . . H11A H 0.5771 0.3046 0.9718 0.070 Uiso 1 1 calc R U . . . C12 C 0.4860(2) 0.3196(3) 0.94064(17) 0.0530(11) Uani 1 1 d . . . . . H12A H 0.4665 0.3019 0.9736 0.064 Uiso 1 1 calc R U . . . C13 C 0.53275(19) 0.4720(2) 0.73881(17) 0.0488(10) Uani 1 1 d . . . . . H13A H 0.4874 0.4568 0.7339 0.059 Uiso 1 1 calc R U . . . H13B H 0.5366 0.5217 0.7611 0.059 Uiso 1 1 calc R U . . . H13C H 0.5504 0.4814 0.7021 0.059 Uiso 1 1 calc R U . . . C14 C 0.66415(16) 0.4152(3) 0.78530(16) 0.0469(10) Uani 1 1 d . . . . . H14A H 0.6869 0.3705 0.8045 0.056 Uiso 1 1 calc R U . . . H14B H 0.6825 0.4242 0.7489 0.056 Uiso 1 1 calc R U . . . H14C H 0.6687 0.4645 0.8079 0.056 Uiso 1 1 calc R U . . . C15 C 0.48099(15) 0.0809(2) 0.85489(14) 0.0332(8) Uani 1 1 d . . . . . H15A H 0.4583 0.0799 0.8196 0.040 Uiso 1 1 calc R U . . . C16 C 0.54650(15) 0.0683(2) 0.85554(14) 0.0314(8) Uani 1 1 d . . . . . C17 C 0.57769(18) 0.0704(3) 0.90821(15) 0.0536(12) Uani 1 1 d . . . . . H17A H 0.6227 0.0616 0.9119 0.064 Uiso 1 1 calc R U . . . C18 C 0.5436(2) 0.0853(4) 0.95459(17) 0.0715(16) Uani 1 1 d . . . . . H18A H 0.5652 0.0884 0.9903 0.086 Uiso 1 1 calc R U . . . C19 C 0.47836(19) 0.0957(3) 0.94948(16) 0.0565(12) Uani 1 1 d . . . . . H19A H 0.4551 0.1039 0.9822 0.068 Uiso 1 1 calc R U . . . C20 C 0.67657(16) 0.0494(3) 0.80487(17) 0.0487(10) Uani 1 1 d . . . . . H20A H 0.6904 0.1009 0.8220 0.058 Uiso 1 1 calc R U . . . H20B H 0.6866 0.0049 0.8309 0.058 Uiso 1 1 calc R U . . . H20C H 0.6991 0.0410 0.7703 0.058 Uiso 1 1 calc R U . . . C21 C 0.56121(19) -0.0444(2) 0.75620(17) 0.0478(10) Uani 1 1 d . . . . . H21A H 0.5148 -0.0416 0.7480 0.057 Uiso 1 1 calc R U . . . H21B H 0.5833 -0.0532 0.7215 0.057 Uiso 1 1 calc R U . . . H21C H 0.5708 -0.0893 0.7820 0.057 Uiso 1 1 calc R U . . . C22 C 0.50592(14) 0.2088(2) 0.66645(13) 0.0278(7) Uani 1 1 d . . . . . C23 C 0.52471(15) 0.2832(2) 0.68857(14) 0.0315(8) Uani 1 1 d . . . . . H23A H 0.5108 0.3313 0.6698 0.038 Uiso 1 1 calc R U . . . C24 C 0.56355(15) 0.2900(2) 0.73768(14) 0.0291(7) Uani 1 1 d . . . . . C25 C 0.58397(15) 0.2188(2) 0.76370(14) 0.0330(8) Uani 1 1 d . . . . . H25A H 0.6116 0.2224 0.7963 0.040 Uiso 1 1 calc R U . . . C26 C 0.56577(14) 0.1423(2) 0.74422(14) 0.0296(8) Uani 1 1 d . . . . . C27 C 0.52602(14) 0.1391(2) 0.69528(13) 0.0300(8) Uani 1 1 d . . . . . H27A H 0.5124 0.0877 0.6813 0.036 Uiso 1 1 calc R U . . . C28 C 0.15002(15) 0.2404(2) 0.82909(14) 0.0327(8) Uani 1 1 d . . . . . H28A H 0.1684 0.2807 0.8533 0.039 Uiso 1 1 calc R U . . . C29 C 0.08557(16) 0.2231(2) 0.83365(14) 0.0337(8) Uani 1 1 d . . . . . C30 C 0.06029(18) 0.1646(3) 0.79671(18) 0.0508(11) Uani 1 1 d . . . . . H30A H 0.0162 0.1504 0.7972 0.061 Uiso 1 1 calc R U . . . C31 C 0.0992(2) 0.1276(3) 0.75959(19) 0.0598(12) Uani 1 1 d . . . . . H31A H 0.0819 0.0880 0.7343 0.072 Uiso 1 1 calc R U . . . C32 C 0.16340(18) 0.1480(2) 0.75911(16) 0.0434(9) Uani 1 1 d . . . . . H32A H 0.1903 0.1212 0.7340 0.052 Uiso 1 1 calc R U . . . C33 C -0.04015(19) 0.2210(4) 0.89061(19) 0.087(2) Uani 1 1 d . . . . . H33A H -0.0329 0.1635 0.8992 0.105 Uiso 1 1 calc R U . . . H33B H -0.0656 0.2454 0.9196 0.105 Uiso 1 1 calc R U . . . H33C H -0.0634 0.2260 0.8543 0.105 Uiso 1 1 calc R U . . . C34 C 0.0294(3) 0.3839(3) 0.8722(2) 0.097(2) Uani 1 1 d . . . . . H34A H 0.0721 0.4086 0.8716 0.117 Uiso 1 1 calc R U . . . H34B H 0.0070 0.3908 0.8357 0.117 Uiso 1 1 calc R U . . . H34C H 0.0048 0.4102 0.9010 0.117 Uiso 1 1 calc R U . . . C35 C 0.27365(17) 0.3924(2) 0.98848(17) 0.0471(10) Uani 1 1 d . . . . . H35A H 0.2601 0.3374 0.9878 0.057 Uiso 1 1 calc R U . . . C36 C 0.24516(18) 0.4444(2) 1.02590(18) 0.0518(11) Uani 1 1 d . . . . . C37 C 0.2666(2) 0.5239(3) 1.0251(2) 0.0866(19) Uani 1 1 d . . . . . H37A H 0.2493 0.5624 1.0498 0.104 Uiso 1 1 calc R U . . . C38 C 0.3126(3) 0.5482(3) 0.9891(3) 0.108(3) Uani 1 1 d . . . . . H38A H 0.3266 0.6030 0.9886 0.129 Uiso 1 1 calc R U . . . C39 C 0.3377(3) 0.4924(3) 0.9544(3) 0.096(2) Uani 1 1 d . . . . . H39A H 0.3697 0.5090 0.9299 0.115 Uiso 1 1 calc R U . . . C40 C 0.1238(2) 0.4883(2) 1.0832(2) 0.0574(12) Uani 1 1 d . . . . . H40A H 0.1042 0.5034 1.0467 0.069 Uiso 1 1 calc R U . . . H40B H 0.0904 0.4696 1.1076 0.069 Uiso 1 1 calc R U . . . H40C H 0.1457 0.5355 1.1000 0.069 Uiso 1 1 calc R U . . . C41 C 0.2221(2) 0.3740(3) 1.14174(18) 0.0639(13) Uani 1 1 d . . . . . H41A H 0.2529 0.3304 1.1353 0.077 Uiso 1 1 calc R U . . . H41B H 0.2447 0.4203 1.1590 0.077 Uiso 1 1 calc R U . . . H41C H 0.1894 0.3544 1.1666 0.077 Uiso 1 1 calc R U . . . C42 C 0.25301(15) 0.0701(2) 0.96693(14) 0.0329(8) Uani 1 1 d . . . . . H42A H 0.2393 0.1246 0.9617 0.039 Uiso 1 1 calc R U . . . C43 C 0.22147(15) 0.0231(2) 1.00497(14) 0.0310(8) Uani 1 1 d . . . . . C44 C 0.24368(17) -0.0566(2) 1.01118(16) 0.0403(9) Uani 1 1 d . . . . . H44A H 0.2239 -0.0920 1.0365 0.048 Uiso 1 1 calc R U . . . C45 C 0.29410(17) -0.0843(2) 0.98089(16) 0.0426(9) Uani 1 1 d . . . . . H45A H 0.3094 -0.1382 0.9856 0.051 Uiso 1 1 calc R U . . . C46 C 0.32166(17) -0.0336(2) 0.94426(16) 0.0413(9) Uani 1 1 d . . . . . H46A H 0.3559 -0.0532 0.9232 0.050 Uiso 1 1 calc R U . . . C47 C 0.1836(2) 0.0644(3) 1.12300(16) 0.0563(12) Uani 1 1 d . . . . . H47A H 0.2210 0.1002 1.1278 0.068 Uiso 1 1 calc R U . . . H47B H 0.1491 0.0842 1.1458 0.068 Uiso 1 1 calc R U . . . H47C H 0.1957 0.0093 1.1347 0.068 Uiso 1 1 calc R U . . . C48 C 0.08496(18) -0.0036(3) 1.0376(2) 0.0569(12) Uani 1 1 d . . . . . H48A H 0.0708 -0.0034 0.9981 0.068 Uiso 1 1 calc R U . . . H48B H 0.0966 -0.0589 1.0491 0.068 Uiso 1 1 calc R U . . . H48C H 0.0501 0.0160 1.0602 0.068 Uiso 1 1 calc R U . . . C49 C 0.08666(15) 0.2611(2) 0.95515(14) 0.0308(8) Uani 1 1 d . . . . . C50 C 0.10985(15) 0.3262(2) 0.98757(15) 0.0336(8) Uani 1 1 d . . . . . H50A H 0.1003 0.3798 0.9752 0.040 Uiso 1 1 calc R U . . . C51 C 0.14637(16) 0.3159(2) 1.03718(15) 0.0346(8) Uani 1 1 d . . . . . C52 C 0.15825(15) 0.2369(2) 1.05497(14) 0.0313(8) Uani 1 1 d . . . . . H52A H 0.1817 0.2286 1.0894 0.038 Uiso 1 1 calc R U . . . C53 C 0.13705(14) 0.1689(2) 1.02417(13) 0.0264(7) Uani 1 1 d . . . . . C54 C 0.10209(14) 0.1829(2) 0.97441(13) 0.0280(7) Uani 1 1 d . . . . . H54A H 0.0881 0.1377 0.9525 0.034 Uiso 1 1 calc R U . . . C55 C -0.0200(4) 0.0761(4) 0.6079(3) 0.106(2) Uani 1 1 d . . . . . C56 C -0.0869(3) 0.0867(4) 0.6011(3) 0.117(2) Uani 1 1 d . . . . . H56A H -0.1074 0.0341 0.5934 0.140 Uiso 1 1 calc R U . . . H56B H -0.0966 0.1236 0.5698 0.140 Uiso 1 1 calc R U . . . H56C H -0.1033 0.1096 0.6354 0.140 Uiso 1 1 calc R U . . . C57 C 0.5665(2) 0.2114(3) 1.1129(2) 0.0690(14) Uani 1 1 d . . . . . C58 C 0.5335(3) 0.2016(5) 1.1633(3) 0.126(3) Uani 1 1 d . . . . . H58A H 0.5631 0.1802 1.1926 0.151 Uiso 1 1 calc R U . . . H58B H 0.4977 0.1637 1.1569 0.151 Uiso 1 1 calc R U . . . H58C H 0.5168 0.2542 1.1750 0.151 Uiso 1 1 calc R U . . . C59 C 0.6520(4) 0.7173(4) 0.7529(2) 0.121(3) Uani 1 1 d D . . . . C60 C 0.5987(3) 0.6702(4) 0.7650(3) 0.108(2) Uani 1 1 d D . . . . H60A H 0.6042 0.6489 0.8031 0.129 Uiso 1 1 calc R U . . . H60B H 0.5948 0.6249 0.7385 0.129 Uiso 1 1 calc R U . . . H60C H 0.5599 0.7036 0.7618 0.129 Uiso 1 1 calc R U . . . C61 C 0.3814(3) 0.4775(4) 0.6341(3) 0.103(2) Uani 1 1 d D . . . . C62 C 0.3272(3) 0.4525(4) 0.6622(4) 0.160(4) Uani 1 1 d D . . . . H62A H 0.3410 0.4219 0.6957 0.192 Uiso 1 1 calc R U . . . H62B H 0.3003 0.4179 0.6375 0.192 Uiso 1 1 calc R U . . . H62C H 0.3026 0.5002 0.6730 0.192 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 0.0239(2) 0.0458(3) 0.0309(2) 0.00167(19) 0.00754(17) 0.00164(18) Zn2 0.0334(2) 0.0523(3) 0.0495(3) -0.0175(2) 0.0197(2) -0.0104(2) Zn3 0.0313(2) 0.0506(3) 0.0345(2) 0.0059(2) 0.01178(18) 0.01051(19) Si1 0.0262(5) 0.0461(6) 0.0242(5) -0.0027(4) 0.0023(4) 0.0032(4) Si2 0.0263(5) 0.0340(5) 0.0333(5) -0.0015(4) 0.0032(4) -0.0015(4) Si3 0.0252(4) 0.0349(5) 0.0305(5) -0.0016(4) 0.0028(4) 0.0072(4) Si4 0.0262(5) 0.0690(8) 0.0336(6) 0.0164(5) 0.0072(4) 0.0164(5) Si5 0.0383(6) 0.0417(6) 0.0519(7) -0.0173(5) 0.0192(5) -0.0060(5) Si6 0.0271(5) 0.0350(6) 0.0340(5) 0.0100(4) 0.0069(4) 0.0044(4) Cl1 0.0626(7) 0.0401(6) 0.0545(7) -0.0091(5) 0.0008(5) -0.0085(5) Cl2 0.0432(6) 0.0695(8) 0.0496(6) -0.0087(5) 0.0028(5) -0.0001(5) O1 0.0478(15) 0.0470(16) 0.0310(13) -0.0038(12) 0.0046(11) 0.0170(12) O2 0.0531(16) 0.0415(16) 0.0556(18) -0.0030(13) 0.0058(13) 0.0021(13) O3 0.0492(16) 0.0519(17) 0.0354(15) -0.0045(12) 0.0185(12) 0.0000(13) O4 0.088(3) 0.112(3) 0.113(3) -0.031(3) 0.041(3) -0.002(2) O5 0.067(3) 0.411(10) 0.105(4) -0.076(5) 0.002(3) -0.049(4) O6 0.619(14) 0.065(3) 0.076(3) 0.019(3) 0.068(6) 0.093(6) O7 0.178(4) 0.0389(19) 0.058(2) -0.0104(16) 0.029(2) -0.001(2) O8 0.100(3) 0.174(5) 0.091(3) -0.006(3) -0.004(3) 0.066(3) O9 0.133(4) 0.082(3) 0.183(5) -0.038(3) 0.015(3) 0.007(3) O10 0.188(5) 0.252(7) 0.040(2) 0.000(3) 0.029(3) 0.005(5) O11 0.102(3) 0.158(5) 0.130(4) -0.020(3) 0.044(3) -0.041(3) Cl3 0.108(4) 0.074(2) 0.0567(16) 0.0258(14) 0.0340(18) 0.032(2) O12 0.106(5) 0.057(4) 0.068(4) 0.022(3) 0.027(4) 0.032(4) O13 0.161(10) 0.273(16) 0.239(13) 0.162(13) 0.091(9) 0.137(11) O14 0.188(7) 0.071(4) 0.048(3) 0.032(3) 0.044(4) 0.025(4) O15 0.392(18) 0.072(6) 0.129(8) 0.035(5) 0.078(11) -0.041(9) Cl3' 0.064(3) 0.056(3) 0.185(8) 0.047(4) 0.004(5) -0.002(2) O12' 0.188(13) 0.043(6) 0.114(9) 0.037(6) 0.020(9) 0.060(8) O13' 0.115(12) 0.29(2) 0.25(2) 0.024(18) 0.003(13) 0.064(14) O14' 0.277(19) 0.184(16) 0.262(19) 0.064(17) -0.007(17) 0.012(15) O15' 0.138(12) 0.114(11) 0.276(18) 0.043(12) -0.014(12) -0.074(9) O16 0.317(17) 0.208(14) 0.237(15) 0.087(12) 0.019(13) -0.060(13) O17 0.227(13) 0.201(13) 0.383(19) -0.086(13) -0.180(14) 0.067(11) N1 0.0269(15) 0.0424(18) 0.0302(16) 0.0054(14) 0.0043(12) 0.0016(13) N2 0.0350(16) 0.050(2) 0.0440(19) -0.0144(16) 0.0142(15) -0.0081(15) N3 0.0334(16) 0.0506(19) 0.0292(16) 0.0051(14) 0.0037(13) 0.0112(14) N4 0.0293(15) 0.0410(18) 0.0344(17) 0.0048(14) 0.0088(13) -0.0014(13) N5 0.049(2) 0.052(2) 0.076(3) -0.0301(19) 0.0361(18) -0.0207(17) N6 0.0283(15) 0.0418(18) 0.0369(17) 0.0014(14) 0.0057(13) 0.0069(13) N7 0.124(5) 0.107(5) 0.172(6) -0.006(4) 0.057(5) 0.016(4) N8 0.051(3) 0.143(5) 0.080(3) -0.008(3) 0.005(2) 0.016(3) N9 0.119(5) 0.144(6) 0.145(6) 0.026(4) 0.026(4) -0.065(4) N10 0.163(7) 0.175(7) 0.112(5) 0.002(5) 0.029(5) -0.034(6) C1 0.0217(16) 0.045(2) 0.0288(19) 0.0032(16) -0.0009(14) 0.0003(15) C2 0.0266(17) 0.038(2) 0.0307(19) 0.0039(16) 0.0025(14) -0.0008(15) C3 0.036(2) 0.064(3) 0.030(2) 0.0097(19) 0.0013(16) 0.0003(19) C4 0.0251(18) 0.076(3) 0.038(2) 0.016(2) -0.0056(16) 0.0016(18) C5 0.0224(17) 0.056(3) 0.047(2) 0.015(2) 0.0026(16) 0.0021(17) C6 0.054(3) 0.067(3) 0.057(3) -0.026(2) -0.010(2) 0.013(2) C7 0.033(2) 0.082(3) 0.035(2) 0.012(2) 0.0029(17) -0.003(2) C8 0.0328(18) 0.035(2) 0.040(2) -0.0071(17) 0.0086(16) -0.0031(16) C9 0.0275(17) 0.0289(19) 0.038(2) -0.0064(16) 0.0062(15) -0.0023(14) C10 0.0318(19) 0.059(3) 0.039(2) 0.003(2) 0.0034(16) -0.0064(18) C11 0.048(2) 0.087(4) 0.040(2) 0.006(2) 0.0031(19) -0.009(2) C12 0.051(2) 0.071(3) 0.038(2) -0.005(2) 0.017(2) -0.017(2) C13 0.057(2) 0.040(2) 0.049(2) 0.000(2) -0.001(2) 0.0044(19) C14 0.0327(19) 0.063(3) 0.045(2) -0.003(2) 0.0083(17) -0.0124(19) C15 0.0302(18) 0.041(2) 0.0283(18) 0.0015(16) 0.0035(14) 0.0062(15) C16 0.0296(17) 0.034(2) 0.0305(19) 0.0012(16) -0.0009(14) 0.0055(15) C17 0.034(2) 0.094(4) 0.032(2) -0.002(2) -0.0029(17) 0.016(2) C18 0.052(3) 0.130(5) 0.032(2) -0.003(3) -0.0077(19) 0.025(3) C19 0.047(2) 0.088(3) 0.035(2) 0.000(2) 0.0087(18) 0.025(2) C20 0.0295(19) 0.067(3) 0.050(2) 0.010(2) 0.0054(17) 0.0161(19) C21 0.057(2) 0.040(2) 0.047(2) -0.0021(19) 0.0015(19) 0.0052(19) C22 0.0203(16) 0.041(2) 0.0225(17) -0.0009(15) 0.0031(13) 0.0027(14) C23 0.0270(17) 0.039(2) 0.0285(19) 0.0031(16) 0.0040(14) 0.0026(15) C24 0.0254(16) 0.0320(19) 0.0300(18) 0.0018(15) 0.0034(14) -0.0003(14) C25 0.0253(17) 0.047(2) 0.0271(18) -0.0047(16) -0.0002(14) 0.0020(15) C26 0.0230(16) 0.037(2) 0.0288(18) -0.0026(16) 0.0057(14) 0.0056(14) C27 0.0232(16) 0.036(2) 0.0310(18) -0.0065(16) 0.0055(14) 0.0026(14) C28 0.0255(17) 0.044(2) 0.0291(19) 0.0063(16) 0.0046(14) -0.0018(15) C29 0.0282(18) 0.043(2) 0.0304(19) 0.0127(16) 0.0036(15) 0.0002(15) C30 0.033(2) 0.065(3) 0.055(3) 0.006(2) 0.0063(19) -0.014(2) C31 0.056(3) 0.062(3) 0.062(3) -0.016(2) 0.010(2) -0.019(2) C32 0.042(2) 0.044(2) 0.045(2) -0.0039(19) 0.0126(18) -0.0088(18) C33 0.024(2) 0.196(7) 0.042(3) 0.008(3) 0.0036(19) -0.012(3) C34 0.136(5) 0.096(4) 0.060(3) 0.029(3) 0.007(3) 0.075(4) C35 0.041(2) 0.043(2) 0.059(3) -0.021(2) 0.0221(19) -0.0144(18) C36 0.047(2) 0.043(2) 0.068(3) -0.025(2) 0.026(2) -0.0140(19) C37 0.086(4) 0.058(3) 0.121(5) -0.048(3) 0.063(3) -0.032(3) C38 0.120(5) 0.060(4) 0.151(6) -0.054(4) 0.090(4) -0.052(3) C39 0.092(4) 0.070(4) 0.133(5) -0.049(4) 0.078(4) -0.044(3) C40 0.058(3) 0.043(3) 0.073(3) -0.018(2) 0.032(2) -0.004(2) C41 0.055(3) 0.078(3) 0.059(3) -0.025(3) 0.003(2) -0.013(2) C42 0.0341(18) 0.0314(19) 0.0336(19) 0.0042(16) 0.0052(15) 0.0062(15) C43 0.0239(16) 0.033(2) 0.0360(19) 0.0045(16) 0.0038(14) 0.0003(14) C44 0.041(2) 0.031(2) 0.049(2) 0.0070(18) 0.0027(17) 0.0034(16) C45 0.046(2) 0.028(2) 0.054(2) -0.0021(18) 0.0025(19) 0.0075(17) C46 0.0347(19) 0.045(2) 0.044(2) -0.0089(19) 0.0033(17) 0.0092(17) C47 0.059(3) 0.074(3) 0.036(2) 0.015(2) 0.0064(19) 0.022(2) C48 0.042(2) 0.049(3) 0.082(3) 0.014(2) 0.015(2) -0.0033(19) C49 0.0238(16) 0.039(2) 0.0306(19) 0.0093(16) 0.0081(14) 0.0060(15) C50 0.0267(17) 0.034(2) 0.041(2) 0.0068(17) 0.0131(16) 0.0054(15) C51 0.0283(18) 0.035(2) 0.041(2) -0.0052(17) 0.0165(16) -0.0011(15) C52 0.0228(16) 0.043(2) 0.0282(18) -0.0011(16) 0.0047(14) 0.0015(15) C53 0.0198(15) 0.0345(19) 0.0254(17) 0.0043(15) 0.0058(13) 0.0012(14) C54 0.0213(15) 0.0338(19) 0.0292(18) 0.0000(15) 0.0060(13) 0.0012(14) C55 0.122(6) 0.067(4) 0.134(6) 0.016(4) 0.058(5) 0.012(4) C56 0.128(6) 0.091(5) 0.131(6) 0.018(4) 0.013(5) 0.034(4) C57 0.039(2) 0.094(4) 0.074(4) -0.007(3) 0.002(2) 0.005(2) C58 0.089(5) 0.195(8) 0.096(5) 0.007(5) 0.033(4) -0.009(5) C59 0.188(9) 0.125(7) 0.048(4) -0.021(4) -0.038(5) 0.044(6) C60 0.130(6) 0.100(5) 0.089(5) -0.004(4) -0.034(4) -0.031(4) C61 0.146(7) 0.083(5) 0.077(5) 0.001(4) -0.009(4) 0.000(5) C62 0.154(7) 0.091(5) 0.245(10) -0.067(6) 0.105(7) -0.069(5) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Si Si 0.0817 0.0704 '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' 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 O2 Zn1 O1 106.12(12) O2 Zn1 N1 116.21(12) O1 Zn1 N1 106.31(11) O2 Zn1 N4 116.62(12) O1 Zn1 N4 107.30(12) N1 Zn1 N4 103.60(12) O2 Zn2 O3 105.27(12) O2 Zn2 N5 114.56(14) O3 Zn2 N5 107.38(13) O2 Zn2 N2 112.90(12) O3 Zn2 N2 106.89(13) N5 Zn2 N2 109.34(13) O1 Zn3 O3 102.92(11) O1 Zn3 N6 123.34(12) O3 Zn3 N6 103.09(11) O1 Zn3 N3 106.63(11) O3 Zn3 N3 112.04(12) N6 Zn3 N3 108.62(12) C7 Si1 C6 110.4(2) C7 Si1 C22 111.57(17) C6 Si1 C22 113.24(18) C7 Si1 C2 106.06(17) C6 Si1 C2 107.94(18) C22 Si1 C2 107.22(15) C14 Si2 C13 111.09(19) C14 Si2 C24 113.37(17) C13 Si2 C24 110.50(17) C14 Si2 C9 109.36(16) C13 Si2 C9 110.15(17) C24 Si2 C9 102.00(15) C20 Si3 C21 110.76(19) C20 Si3 C26 111.59(17) C21 Si3 C26 111.80(17) C20 Si3 C16 109.00(17) C21 Si3 C16 108.93(17) C26 Si3 C16 104.51(14) C33 Si4 C34 113.1(3) C33 Si4 C49 111.73(19) C34 Si4 C49 108.9(2) C33 Si4 C29 108.1(2) C34 Si4 C29 109.5(2) C49 Si4 C29 105.14(15) C40 Si5 C41 111.8(2) C40 Si5 C51 112.38(18) C41 Si5 C51 110.0(2) C40 Si5 C36 107.7(2) C41 Si5 C36 109.9(2) C51 Si5 C36 104.85(16) C48 Si6 C47 110.6(2) C48 Si6 C53 111.43(17) C47 Si6 C53 109.82(18) C48 Si6 C43 108.16(18) C47 Si6 C43 109.02(17) C53 Si6 C43 107.73(14) O6 Cl1 O5 103.2(5) O6 Cl1 O7 110.0(3) O5 Cl1 O7 109.9(4) O6 Cl1 O4 119.0(4) O5 Cl1 O4 100.6(3) O7 Cl1 O4 113.0(2) O10 Cl2 O9 113.6(4) O10 Cl2 O11 112.5(3) O9 Cl2 O11 106.1(3) O10 Cl2 O8 112.1(3) O9 Cl2 O8 106.2(3) O11 Cl2 O8 105.8(3) Zn3 O1 Zn1 127.02(13) Zn3 O1 H1 116.5 Zn1 O1 H1 116.5 Zn1 O2 Zn2 125.25(15) Zn1 O2 H2 117.4 Zn2 O2 H2 117.4 Zn2 O3 Zn3 124.40(13) Zn2 O3 H3 117.8 Zn3 O3 H3 117.8 O15 Cl3 O14 113.9(6) O15 Cl3 O12 109.6(6) O14 Cl3 O12 107.3(4) O15 Cl3 O13 114.5(8) O14 Cl3 O13 109.6(6) O12 Cl3 O13 100.9(7) O15' Cl3' O12' 115.9(12) O15' Cl3' O14' 103.2(13) O12' Cl3' O14' 83.4(11) O15' Cl3' O13' 126.3(13) O12' Cl3' O13' 117.8(13) O14' Cl3' O13' 85.4(13) H16A O16 H16B 108.2 H17B O17 H17C 109.5 C5 N1 C1 117.7(3) C5 N1 Zn1 122.9(2) C1 N1 Zn1 119.3(2) C12 N2 C8 118.0(3) C12 N2 Zn2 119.5(3) C8 N2 Zn2 122.3(3) C19 N3 C15 117.6(3) C19 N3 Zn3 120.3(2) C15 N3 Zn3 121.8(2) C28 N4 C32 118.4(3) C28 N4 Zn1 122.3(2) C32 N4 Zn1 119.3(2) C35 N5 C39 117.8(3) C35 N5 Zn2 118.9(3) C39 N5 Zn2 123.2(3) C46 N6 C42 118.0(3) C46 N6 Zn3 122.5(2) C42 N6 Zn3 118.6(2) N1 C1 C2 124.4(3) N1 C1 H1A 117.8 C2 C1 H1A 117.8 C1 C2 C3 116.7(3) C1 C2 Si1 123.1(3) C3 C2 Si1 120.1(3) C4 C3 C2 119.9(3) C4 C3 H3A 120.1 C2 C3 H3A 120.1 C3 C4 C5 119.6(3) C3 C4 H4A 120.2 C5 C4 H4A 120.2 N1 C5 C4 121.8(3) N1 C5 H5A 119.1 C4 C5 H5A 119.1 Si1 C6 H6A 109.5 Si1 C6 H6B 109.5 H6A C6 H6B 109.5 Si1 C6 H6C 109.5 H6A C6 H6C 109.5 H6B C6 H6C 109.5 Si1 C7 H7A 109.5 Si1 C7 H7B 109.5 H7A C7 H7B 109.5 Si1 C7 H7C 109.5 H7A C7 H7C 109.5 H7B C7 H7C 109.5 N2 C8 C9 124.0(3) N2 C8 H8A 118.0 C9 C8 H8A 118.0 C10 C9 C8 116.1(3) C10 C9 Si2 123.2(3) C8 C9 Si2 120.2(3) C11 C10 C9 120.3(3) C11 C10 H10A 119.8 C9 C10 H10A 119.8 C12 C11 C10 119.3(4) C12 C11 H11A 120.3 C10 C11 H11A 120.3 N2 C12 C11 122.3(4) N2 C12 H12A 118.9 C11 C12 H12A 118.9 Si2 C13 H13A 109.5 Si2 C13 H13B 109.5 H13A C13 H13B 109.5 Si2 C13 H13C 109.5 H13A C13 H13C 109.5 H13B C13 H13C 109.5 Si2 C14 H14A 109.5 Si2 C14 H14B 109.5 H14A C14 H14B 109.5 Si2 C14 H14C 109.5 H14A C14 H14C 109.5 H14B C14 H14C 109.5 N3 C15 C16 125.3(3) N3 C15 H15A 117.4 C16 C15 H15A 117.4 C15 C16 C17 115.3(3) C15 C16 Si3 121.1(2) C17 C16 Si3 123.6(3) C18 C17 C16 120.2(4) C18 C17 H17A 119.9 C16 C17 H17A 119.9 C17 C18 C19 120.0(4) C17 C18 H18A 120.0 C19 C18 H18A 120.0 N3 C19 C18 121.7(4) N3 C19 H19A 119.1 C18 C19 H19A 119.1 Si3 C20 H20A 109.5 Si3 C20 H20B 109.5 H20A C20 H20B 109.5 Si3 C20 H20C 109.5 H20A C20 H20C 109.5 H20B C20 H20C 109.5 Si3 C21 H21A 109.5 Si3 C21 H21B 109.5 H21A C21 H21B 109.5 Si3 C21 H21C 109.5 H21A C21 H21C 109.5 H21B C21 H21C 109.5 C23 C22 C27 117.8(3) C23 C22 Si1 118.9(3) C27 C22 Si1 123.0(3) C22 C23 C24 122.3(3) C22 C23 H23A 118.9 C24 C23 H23A 118.9 C25 C24 C23 117.6(3) C25 C24 Si2 118.8(3) C23 C24 Si2 122.9(3) C24 C25 C26 122.9(3) C24 C25 H25A 118.5 C26 C25 H25A 118.5 C25 C26 C27 117.1(3) C25 C26 Si3 117.8(2) C27 C26 Si3 124.9(3) C22 C27 C26 122.3(3) C22 C27 H27A 118.9 C26 C27 H27A 118.9 N4 C28 C29 125.0(3) N4 C28 H28A 117.5 C29 C28 H28A 117.5 C28 C29 C30 115.6(3) C28 C29 Si4 121.0(3) C30 C29 Si4 123.4(3) C31 C30 C29 120.1(4) C31 C30 H30A 120.0 C29 C30 H30A 120.0 C30 C31 C32 119.9(4) C30 C31 H31A 120.1 C32 C31 H31A 120.1 N4 C32 C31 121.0(4) N4 C32 H32A 119.5 C31 C32 H32A 119.5 Si4 C33 H33A 109.5 Si4 C33 H33B 109.5 H33A C33 H33B 109.5 Si4 C33 H33C 109.5 H33A C33 H33C 109.5 H33B C33 H33C 109.5 Si4 C34 H34A 109.5 Si4 C34 H34B 109.5 H34A C34 H34B 109.5 Si4 C34 H34C 109.5 H34A C34 H34C 109.5 H34B C34 H34C 109.5 N5 C35 C36 124.5(4) N5 C35 H35A 117.7 C36 C35 H35A 117.7 C37 C36 C35 115.3(4) C37 C36 Si5 124.0(3) C35 C36 Si5 120.7(3) C38 C37 C36 121.2(4) C38 C37 H37A 119.4 C36 C37 H37A 119.4 C39 C38 C37 118.9(5) C39 C38 H38A 120.6 C37 C38 H38A 120.6 N5 C39 C38 122.3(4) N5 C39 H39A 118.9 C38 C39 H39A 118.9 Si5 C40 H40A 109.5 Si5 C40 H40B 109.5 H40A C40 H40B 109.5 Si5 C40 H40C 109.5 H40A C40 H40C 109.5 H40B C40 H40C 109.5 Si5 C41 H41A 109.5 Si5 C41 H41B 109.5 H41A C41 H41B 109.5 Si5 C41 H41C 109.5 H41A C41 H41C 109.5 H41B C41 H41C 109.5 N6 C42 C43 124.1(3) N6 C42 H42A 117.9 C43 C42 H42A 117.9 C42 C43 C44 115.5(3) C42 C43 Si6 123.1(3) C44 C43 Si6 121.3(3) C45 C44 C43 120.7(3) C45 C44 H44A 119.7 C43 C44 H44A 119.7 C46 C45 C44 119.4(3) C46 C45 H45A 120.3 C44 C45 H45A 120.3 N6 C46 C45 122.3(3) N6 C46 H46A 118.9 C45 C46 H46A 118.9 Si6 C47 H47A 109.5 Si6 C47 H47B 109.5 H47A C47 H47B 109.5 Si6 C47 H47C 109.5 H47A C47 H47C 109.5 H47B C47 H47C 109.5 Si6 C48 H48A 109.5 Si6 C48 H48B 109.5 H48A C48 H48B 109.5 Si6 C48 H48C 109.5 H48A C48 H48C 109.5 H48B C48 H48C 109.5 C50 C49 C54 117.1(3) C50 C49 Si4 123.5(3) C54 C49 Si4 119.4(3) C51 C50 C49 122.8(3) C51 C50 H50A 118.6 C49 C50 H50A 118.6 C52 C51 C50 117.4(3) C52 C51 Si5 122.4(3) C50 C51 Si5 120.0(3) C51 C52 C53 122.7(3) C51 C52 H52A 118.6 C53 C52 H52A 118.6 C54 C53 C52 117.4(3) C54 C53 Si6 120.7(3) C52 C53 Si6 121.9(2) C53 C54 C49 122.6(3) C53 C54 H54A 118.7 C49 C54 H54A 118.7 N7 C55 C56 174.0(8) C55 C56 H56A 109.5 C55 C56 H56B 109.5 H56A C56 H56B 109.5 C55 C56 H56C 109.5 H56A C56 H56C 109.5 H56B C56 H56C 109.5 N8 C57 C58 177.9(6) C57 C58 H58A 109.5 C57 C58 H58B 109.5 H58A C58 H58B 109.5 C57 C58 H58C 109.5 H58A C58 H58C 109.5 H58B C58 H58C 109.5 N9 C59 C60 173.1(8) C59 C60 H60A 109.5 C59 C60 H60B 109.5 H60A C60 H60B 109.5 C59 C60 H60C 109.5 H60A C60 H60C 109.5 H60B C60 H60C 109.5 N10 C61 C62 174.8(9) C61 C62 H62A 109.5 C61 C62 H62B 109.5 H62A C62 H62B 109.5 C61 C62 H62C 109.5 H62A C62 H62C 109.5 H62B C62 H62C 109.5 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance Zn1 O2 1.899(3) Zn1 O1 1.922(2) Zn1 N1 2.023(3) Zn1 N4 2.032(3) Zn2 O2 1.907(3) Zn2 O3 1.923(3) Zn2 N5 2.023(3) Zn2 N2 2.029(3) Zn3 O1 1.908(2) Zn3 O3 1.930(3) Zn3 N6 2.024(3) Zn3 N3 2.029(3) Si1 C7 1.838(4) Si1 C6 1.853(4) Si1 C22 1.880(3) Si1 C2 1.891(3) Si2 C14 1.853(3) Si2 C13 1.855(4) Si2 C24 1.882(4) Si2 C9 1.891(3) Si3 C20 1.844(3) Si3 C21 1.857(4) Si3 C26 1.879(4) Si3 C16 1.886(3) Si4 C33 1.841(5) Si4 C34 1.868(5) Si4 C49 1.872(4) Si4 C29 1.877(4) Si5 C40 1.854(4) Si5 C41 1.860(5) Si5 C51 1.869(4) Si5 C36 1.887(4) Si6 C48 1.845(4) Si6 C47 1.862(4) Si6 C53 1.868(3) Si6 C43 1.881(3) Cl1 O6 1.320(5) Cl1 O5 1.355(5) Cl1 O7 1.399(3) Cl1 O4 1.425(4) Cl2 O10 1.337(4) Cl2 O9 1.391(4) Cl2 O11 1.422(4) Cl2 O8 1.424(4) O1 H1 0.9500 O2 H2 0.9500 O3 H3 0.9500 Cl3 O15 1.365(3) Cl3 O14 1.389(3) Cl3 O12 1.4068(14) Cl3 O13 1.515(5) Cl3' O15' 1.3309(15) Cl3' O12' 1.3320(14) Cl3' O14' 1.453(2) Cl3' O13' 1.502(4) O16 H16A 0.8500 O16 H16B 0.8501 O17 H17B 0.8400 O17 H17C 0.9799 N1 C5 1.347(4) N1 C1 1.352(4) N2 C12 1.334(5) N2 C8 1.340(4) N3 C19 1.329(5) N3 C15 1.341(4) N4 C28 1.330(4) N4 C32 1.339(5) N5 C35 1.337(5) N5 C39 1.345(6) N6 C46 1.340(5) N6 C42 1.355(4) N7 C55 1.182(9) N8 C57 1.132(6) N9 C59 1.280(8) N10 C61 1.1061(19) C1 C2 1.372(5) C1 H1A 0.9500 C2 C3 1.399(5) C3 C4 1.376(5) C3 H3A 0.9500 C4 C5 1.379(5) C4 H4A 0.9500 C5 H5A 0.9500 C6 H6A 0.9800 C6 H6B 0.9800 C6 H6C 0.9800 C7 H7A 0.9800 C7 H7B 0.9800 C7 H7C 0.9800 C8 C9 1.396(4) C8 H8A 0.9500 C9 C10 1.385(5) C10 C11 1.378(5) C10 H10A 0.9500 C11 C12 1.370(6) C11 H11A 0.9500 C12 H12A 0.9500 C13 H13A 0.9800 C13 H13B 0.9800 C13 H13C 0.9800 C14 H14A 0.9800 C14 H14B 0.9800 C14 H14C 0.9800 C15 C16 1.381(4) C15 H15A 0.9500 C16 C17 1.393(5) C17 C18 1.368(5) C17 H17A 0.9500 C18 C19 1.372(5) C18 H18A 0.9500 C19 H19A 0.9500 C20 H20A 0.9800 C20 H20B 0.9800 C20 H20C 0.9800 C21 H21A 0.9800 C21 H21B 0.9800 C21 H21C 0.9800 C22 C23 1.386(5) C22 C27 1.396(5) C23 C24 1.402(5) C23 H23A 0.9500 C24 C25 1.388(5) C25 C26 1.392(5) C25 H25A 0.9500 C26 C27 1.406(4) C27 H27A 0.9500 C28 C29 1.383(5) C28 H28A 0.9500 C29 C30 1.396(5) C30 C31 1.374(6) C30 H30A 0.9500 C31 C32 1.381(5) C31 H31A 0.9500 C32 H32A 0.9500 C33 H33A 0.9800 C33 H33B 0.9800 C33 H33C 0.9800 C34 H34A 0.9800 C34 H34B 0.9800 C34 H34C 0.9800 C35 C36 1.394(5) C35 H35A 0.9500 C36 C37 1.386(6) C37 C38 1.378(6) C37 H37A 0.9500 C38 C39 1.363(6) C38 H38A 0.9500 C39 H39A 0.9500 C40 H40A 0.9800 C40 H40B 0.9800 C40 H40C 0.9800 C41 H41A 0.9800 C41 H41B 0.9800 C41 H41C 0.9800 C42 C43 1.385(4) C42 H42A 0.9500 C43 C44 1.399(5) C44 C45 1.382(5) C44 H44A 0.9500 C45 C46 1.359(5) C45 H45A 0.9500 C46 H46A 0.9500 C47 H47A 0.9800 C47 H47B 0.9800 C47 H47C 0.9800 C48 H48A 0.9800 C48 H48B 0.9800 C48 H48C 0.9800 C49 C50 1.400(5) C49 C54 1.402(5) C50 C51 1.392(5) C50 H50A 0.9500 C51 C52 1.390(5) C52 C53 1.402(5) C52 H52A 0.9500 C53 C54 1.388(4) C54 H54A 0.9500 C55 C56 1.407(9) C56 H56A 0.9800 C56 H56B 0.9800 C56 H56C 0.9800 C57 C58 1.426(8) C58 H58A 0.9800 C58 H58B 0.9800 C58 H58C 0.9800 C59 C60 1.398(3) C60 H60A 0.9800 C60 H60B 0.9800 C60 H60C 0.9800 C61 C62 1.4029(14) C62 H62A 0.9800 C62 H62B 0.9800 C62 H62C 0.9800