#------------------------------------------------------------------------------ #$Date: 2020-08-22 05:19:28 +0300 (Sat, 22 Aug 2020) $ #$Revision: 255578 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/52/7705249.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_7705249 loop_ _publ_author_name 'Hill, Anthony' 'Frogley, Benjamin' _publ_section_title ; Carbyne decorated porphyrins ; _journal_name_full 'Dalton Transactions' _journal_paper_doi 10.1039/D0DT02809F _journal_year 2020 _chemical_formula_moiety 'C116 H112 B4 N28 O8 W4 Zn' _chemical_formula_sum 'C116 H112 B4 N28 O8 W4 Zn' _chemical_formula_weight 2870.34 _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 geom _audit_creation_method SHELXL-2018/3 _audit_update_record ; 2020-06-08 deposited with the CCDC. 2020-08-21 downloaded from the CCDC. ; _cell_angle_alpha 80.549(5) _cell_angle_beta 83.197(6) _cell_angle_gamma 73.876(8) _cell_formula_units_Z 1 _cell_length_a 12.0635(12) _cell_length_b 14.5979(11) _cell_length_c 24.2222(12) _cell_measurement_reflns_used 3200 _cell_measurement_temperature 150.0(1) _cell_measurement_theta_max 70.2170 _cell_measurement_theta_min 3.9210 _cell_volume 4030.2(6) _computing_cell_refinement 'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)' _computing_data_collection 'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)' _computing_data_reduction 'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)' _computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _diffrn_ambient_temperature 150.0(1) _diffrn_detector_area_resol_mean 8.1297 _diffrn_measured_fraction_theta_full 0.989 _diffrn_measured_fraction_theta_max 0.989 _diffrn_measurement_device_type 'SuperNova, Dual, Cu at home/near, EosS2' _diffrn_measurement_method '\w scans' _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0625 _diffrn_reflns_av_unetI/netI 0.1137 _diffrn_reflns_Laue_measured_fraction_full 0.989 _diffrn_reflns_Laue_measured_fraction_max 0.989 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_number 22059 _diffrn_reflns_point_group_measured_fraction_full 0.989 _diffrn_reflns_point_group_measured_fraction_max 0.989 _diffrn_reflns_theta_full 66.597 _diffrn_reflns_theta_max 66.597 _diffrn_reflns_theta_min 3.826 _diffrn_source 'micro-focus sealed X-ray tube' _exptl_absorpt_coefficient_mu 5.693 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.50195 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.40.36a (Rigaku Oxford Diffraction, 2018) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour red _exptl_crystal_density_diffrn 1.183 _exptl_crystal_description prism _exptl_crystal_F_000 1414 _exptl_crystal_size_max 0.151 _exptl_crystal_size_mid 0.077 _exptl_crystal_size_min 0.018 _refine_diff_density_max 2.193 _refine_diff_density_min -1.399 _refine_diff_density_rms 0.117 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.932 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 705 _refine_ls_number_reflns 14091 _refine_ls_number_restraints 3 _refine_ls_restrained_S_all 0.936 _refine_ls_R_factor_all 0.1318 _refine_ls_R_factor_gt 0.0777 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.1057P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1927 _refine_ls_wR_factor_ref 0.2276 _reflns_Friedel_coverage 0.000 _reflns_number_gt 6937 _reflns_number_total 14091 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d0dt02809f2.cif _cod_data_source_block Compound_4 _cod_database_code 7705249 _shelx_shelxl_version_number 2018/3 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_res_file ; TITL bf84a2zn_scale_a.res in P-1 shelx.res created by SHELXL-2018/3 at 11:31:04 on 10-Jan-2020 CELL 1.54184 12.0635 14.5979 24.2222 80.549 83.197 73.876 ZERR 1.00 0.0012 0.0011 0.0012 0.005 0.006 0.008 LATT 1 SFAC C H B N O W ZN UNIT 116 112 4 28 8 4 1 MERG 2 OMIT 0 3 0 OMIT 2 1 2 OMIT 3 2 1 OMIT 2 2 2 OMIT 0 2 3 OMIT -1 -3 4 OMIT 4 4 5 OMIT 1 0 5 OMIT -1 2 2 OMIT 1 3 0 OMIT 3 -2 5 ABIN DFIX 1.95 W2 C27 DFIX 1.1 C27 O3 EADP C28 C27 C2 C3 EADP O4 O3 O2 O1 MORE -1 SHEL 100 0.84 DFIX 1.150 0.020 B2 H2 FMAP 2 PLAN 20 ACTA BOND $H CONF LIST 4 L.S. 12 WGHT 0.105700 FVAR 0.22172 W2 6 0.516091 0.253111 0.866840 11.00000 0.12883 0.07166 = 0.08045 0.03179 -0.06178 -0.04704 W1 6 0.399613 1.103030 0.374897 11.00000 0.10946 0.05602 = 0.07990 0.00701 0.00115 -0.03727 ZN1 7 0.000000 0.500000 0.500000 10.50000 0.14551 0.05786 = 0.07307 0.03310 -0.05923 -0.05753 N14 4 0.115385 0.549157 0.532481 11.00000 0.08778 0.04509 = 0.06697 0.02111 -0.03638 -0.02238 N13 4 -0.013766 0.610644 0.436121 11.00000 0.08387 0.03498 = 0.05542 0.00628 -0.02089 -0.02543 N2 4 0.509335 1.268668 0.311868 11.00000 0.11713 0.05796 = 0.07236 0.01576 -0.02876 -0.04221 C10 1 -0.083753 0.630349 0.391587 11.00000 0.06796 0.05198 = 0.05545 0.00871 -0.01848 -0.01858 N9 4 0.512016 0.103144 0.894963 11.00000 0.10747 0.06029 = 0.07105 0.00973 -0.03385 -0.02913 N1 4 0.530252 1.194190 0.355206 11.00000 0.10940 0.05578 = 0.07473 0.01497 -0.01041 -0.03511 O1 5 0.600455 0.913415 0.372493 11.00000 0.22082 0.10205 = 0.12643 0.02581 -0.06351 -0.07523 C19 1 0.157238 0.426106 0.617264 11.00000 0.07618 0.05759 = 0.05596 0.01617 -0.03089 -0.02271 N11 4 0.693340 0.182865 0.831528 11.00000 0.08475 0.09031 = 0.07999 0.01397 -0.03030 -0.03736 N3 4 0.389914 1.127281 0.286373 11.00000 0.11663 0.06303 = 0.10897 -0.01691 -0.02121 -0.03653 N6 4 0.296524 1.319847 0.325717 11.00000 0.11150 0.05987 = 0.09858 0.00636 -0.00219 -0.03051 N4 4 0.391157 1.216897 0.252922 11.00000 0.09699 0.08580 = 0.07266 0.01172 -0.02650 -0.03799 N8 4 0.692417 0.145915 0.959791 11.00000 0.10406 0.09491 = 0.08138 0.02981 -0.06118 -0.03499 N10 4 0.605358 0.037793 0.920975 11.00000 0.10160 0.06852 = 0.08189 0.02578 -0.03154 -0.03135 C20 1 0.227591 0.391042 0.665670 11.00000 0.06726 0.04937 = 0.07342 0.01740 -0.03037 -0.01427 C15 1 0.152950 0.629407 0.513390 11.00000 0.06536 0.04861 = 0.07475 0.01988 -0.02424 -0.01763 C21 1 0.202813 0.433310 0.712976 11.00000 0.08274 0.07803 = 0.08541 0.00963 -0.02578 -0.00989 AFIX 43 H21 2 0.139001 0.486282 0.714761 11.00000 -1.20000 AFIX 0 C18 1 0.167089 0.508591 0.581555 11.00000 0.06771 0.05209 = 0.07008 0.00683 -0.02885 -0.01514 N5 4 0.278177 1.244187 0.367682 11.00000 0.14949 0.07169 = 0.10290 0.00204 0.03744 -0.03914 C12 1 0.008844 0.745909 0.377049 11.00000 0.09963 0.04843 = 0.06878 0.01809 -0.01206 -0.03109 AFIX 43 H12 2 0.034838 0.799695 0.361841 11.00000 -1.20000 AFIX 0 C14 1 0.118836 0.691195 0.463135 11.00000 0.07384 0.04732 = 0.05645 0.01349 -0.01333 -0.01751 N7 4 0.605842 0.227366 0.950155 11.00000 0.14428 0.11058 = 0.10200 0.03324 -0.07694 -0.07150 C13 1 0.044121 0.683177 0.427818 11.00000 0.08505 0.04111 = 0.06151 0.01021 -0.01796 -0.03196 N12 4 0.761009 0.101277 0.863159 11.00000 0.11738 0.09736 = 0.09091 0.02446 -0.06980 -0.02832 C7 1 0.173270 0.775810 0.448932 11.00000 0.09211 0.04952 = 0.06786 0.01927 -0.01515 -0.02462 O2 5 0.418903 1.091510 0.502516 11.00000 0.22082 0.10205 = 0.12643 0.02581 -0.06351 -0.07523 C8 1 0.286833 0.764148 0.430692 11.00000 0.10175 0.04278 = 0.12274 0.00889 0.00790 -0.01561 AFIX 43 H8 2 0.334265 0.702600 0.427838 11.00000 -1.20000 AFIX 0 C11 1 -0.067117 0.713808 0.355687 11.00000 0.09584 0.05470 = 0.06810 0.01768 -0.02997 -0.03029 AFIX 43 H11 2 -0.103374 0.741152 0.322838 11.00000 -1.20000 AFIX 0 C4 1 0.268149 0.935076 0.416768 11.00000 0.09566 0.05171 = 0.09382 -0.00370 -0.00398 -0.03131 C6 1 0.103987 0.868731 0.451071 11.00000 0.08834 0.06085 = 0.10229 0.00176 -0.00126 -0.03147 AFIX 43 H6 2 0.025311 0.879340 0.461732 11.00000 -1.20000 AFIX 0 C17 1 0.245027 0.562233 0.590902 11.00000 0.07651 0.06422 = 0.07832 0.02026 -0.03329 -0.02665 AFIX 43 H17 2 0.293861 0.547521 0.619904 11.00000 -1.20000 AFIX 0 C22 1 0.269508 0.400407 0.759365 11.00000 0.10548 0.09469 = 0.08105 0.01793 -0.05007 -0.03706 AFIX 43 H22 2 0.250798 0.432285 0.790809 11.00000 -1.20000 AFIX 0 C9 1 0.332321 0.842071 0.416442 11.00000 0.08028 0.06367 = 0.11046 -0.00403 0.01516 -0.01877 AFIX 43 H9 2 0.411141 0.830809 0.406008 11.00000 -1.20000 AFIX 0 C23 1 0.362141 0.321340 0.758294 11.00000 0.10844 0.05971 = 0.07967 0.02421 -0.05025 -0.02560 C55 1 0.750515 0.197360 0.782717 11.00000 0.14054 0.09616 = 0.09789 0.04371 -0.05502 -0.06429 C5 1 0.153629 0.946546 0.437014 11.00000 0.11034 0.06790 = 0.11050 0.00970 0.01614 -0.04535 AFIX 43 H5 2 0.107930 1.008073 0.441462 11.00000 -1.20000 AFIX 0 C32 1 0.603975 1.307777 0.303861 11.00000 0.11519 0.07371 = 0.08656 0.01717 -0.00773 -0.04749 C26 1 0.435808 0.285223 0.804955 11.00000 0.11405 0.06138 = 0.10017 0.02337 -0.03685 -0.03423 O4 5 0.540316 0.462523 0.841878 11.00000 0.22082 0.10205 = 0.12643 0.02581 -0.06351 -0.07523 C52 1 0.572090 -0.044510 0.939685 11.00000 0.18418 0.08224 = 0.06412 0.00839 -0.03275 -0.05684 C42 1 0.379731 1.216772 0.200182 11.00000 0.14445 0.10490 = 0.07270 -0.01139 -0.01625 -0.04237 C1 1 0.316030 1.012923 0.397527 11.00000 0.13857 0.07435 = 0.08479 0.00135 -0.02169 -0.03558 C16 1 0.234057 0.638291 0.549539 11.00000 0.07601 0.05210 = 0.08610 0.01574 -0.02245 -0.03011 AFIX 43 H16 2 0.271857 0.686806 0.545437 11.00000 -1.20000 AFIX 0 C30 1 0.635355 1.185034 0.373386 11.00000 0.12164 0.09700 = 0.09043 -0.00158 -0.04182 -0.05760 C51 1 0.469270 -0.037770 0.922719 11.00000 0.15825 0.09908 = 0.08856 -0.00446 -0.01053 -0.05536 AFIX 43 H51 2 0.431771 -0.086528 0.927187 11.00000 -1.20000 AFIX 0 C25 1 0.318601 0.311290 0.665952 11.00000 0.12595 0.12937 = 0.08542 -0.00383 -0.05759 -0.00694 AFIX 43 H25 2 0.335010 0.279679 0.634414 11.00000 -1.20000 AFIX 0 C46 1 0.680921 0.237101 1.027128 11.00000 0.19115 0.12084 = 0.09026 0.01486 -0.07712 -0.08247 AFIX 43 H46 2 0.693521 0.258689 1.059297 11.00000 -1.20000 AFIX 0 C47 1 0.741007 0.154154 1.007094 11.00000 0.13230 0.16682 = 0.07360 0.02105 -0.04814 -0.08020 C35 1 0.180122 1.286314 0.398507 11.00000 0.21665 0.04307 = 0.14796 0.00291 0.07008 -0.01587 C28 1 0.531065 0.382304 0.852043 11.00000 0.22454 0.07654 = 0.07757 0.03033 -0.06273 -0.08158 C49 1 0.317920 0.102936 0.870973 11.00000 0.15349 0.13264 = 0.10346 0.00772 -0.04265 -0.08643 AFIX 137 H49A 2 0.257253 0.119360 0.899942 11.00000 -1.50000 H49B 2 0.301088 0.058168 0.850389 11.00000 -1.50000 H49C 2 0.323226 0.160081 0.845957 11.00000 -1.50000 AFIX 0 C37 1 0.206243 1.399022 0.329302 11.00000 0.10309 0.06495 = 0.15329 0.00252 0.02870 -0.01213 C40 1 0.376249 1.072028 0.248338 11.00000 0.08925 0.09823 = 0.10212 -0.02777 -0.03000 -0.01913 C45 1 0.598131 0.282477 0.990434 11.00000 0.20829 0.07027 = 0.10985 0.00711 -0.07651 -0.06865 C3 1 0.408222 1.097467 0.456459 11.00000 0.22454 0.07654 = 0.07757 0.03033 -0.06273 -0.08158 C38 1 0.197588 1.490192 0.289774 11.00000 0.16848 0.06729 = 0.20972 0.03781 -0.00754 -0.01993 AFIX 137 H38A 2 0.273124 1.500791 0.280866 11.00000 -1.50000 H38B 2 0.147595 1.543046 0.307036 11.00000 -1.50000 H38C 2 0.166477 1.485388 0.255991 11.00000 -1.50000 AFIX 0 C24 1 0.388411 0.274082 0.710107 11.00000 0.12521 0.08053 = 0.10944 -0.01398 -0.05897 0.02670 AFIX 43 H24 2 0.450478 0.219827 0.708102 11.00000 -1.20000 AFIX 0 C56 1 0.853473 0.127384 0.780541 11.00000 0.17795 0.15217 = 0.09010 0.04362 -0.06369 -0.07280 AFIX 43 H56 2 0.908249 0.121062 0.750008 11.00000 -1.20000 AFIX 0 C44 1 0.507573 0.375355 0.992933 11.00000 0.36183 0.09797 = 0.12342 0.00916 -0.11034 -0.09960 AFIX 137 H44A 2 0.475647 0.397121 0.957141 11.00000 -1.50000 H44B 2 0.541497 0.422629 1.002092 11.00000 -1.50000 H44C 2 0.447279 0.366103 1.021175 11.00000 -1.50000 AFIX 0 C33 1 0.607573 1.392542 0.259495 11.00000 0.17274 0.09797 = 0.16496 0.07214 -0.06561 -0.07992 AFIX 137 H33A 2 0.588289 1.380355 0.224544 11.00000 -1.50000 H33B 2 0.683912 1.402058 0.255022 11.00000 -1.50000 H33C 2 0.552810 1.449223 0.270651 11.00000 -1.50000 AFIX 0 C50 1 0.426903 0.059460 0.896077 11.00000 0.13390 0.09241 = 0.06962 0.00725 -0.01356 -0.05478 C57 1 0.861755 0.069072 0.830439 11.00000 0.08003 0.16313 = 0.12925 0.00724 -0.03171 -0.02258 C41 1 0.366802 1.127807 0.193544 11.00000 0.11336 0.16983 = 0.07121 -0.03128 -0.02627 -0.02669 AFIX 43 H41 2 0.354596 1.108343 0.160595 11.00000 -1.20000 AFIX 0 B2 3 0.711491 0.067276 0.922886 11.00000 0.11304 0.09494 = 0.06408 0.03250 -0.02701 -0.02936 AFIX 14 H2 2 0.779342 0.001602 0.941994 11.00000 -1.20000 AFIX 0 C53 1 0.661727 -0.134692 0.968542 11.00000 0.20233 0.05255 = 0.07535 0.00646 -0.02652 -0.01740 AFIX 137 H53A 2 0.721116 -0.160526 0.940945 11.00000 -1.50000 H53B 2 0.622788 -0.182822 0.985128 11.00000 -1.50000 H53C 2 0.695951 -0.115736 0.997155 11.00000 -1.50000 AFIX 0 C29 1 0.685721 1.109953 0.418367 11.00000 0.13456 0.08120 = 0.09110 0.01057 -0.03340 -0.03090 AFIX 137 H29A 2 0.625228 1.097266 0.445551 11.00000 -1.50000 H29B 2 0.739217 1.131293 0.436185 11.00000 -1.50000 H29C 2 0.725675 1.052171 0.402798 11.00000 -1.50000 AFIX 0 C54 1 0.706255 0.277637 0.738916 11.00000 0.19392 0.10320 = 0.11177 0.05138 -0.07256 -0.07042 AFIX 137 H54A 2 0.639409 0.321737 0.754233 11.00000 -1.50000 H54B 2 0.685354 0.253129 0.708336 11.00000 -1.50000 H54C 2 0.765108 0.310452 0.725583 11.00000 -1.50000 AFIX 0 C31 1 0.681562 1.256665 0.341838 11.00000 0.12999 0.09557 = 0.11290 0.01304 -0.04639 -0.06191 AFIX 43 H31 2 0.752310 1.267639 0.345912 11.00000 -1.20000 AFIX 0 C48 1 0.842902 0.078299 1.027995 11.00000 0.17817 0.19140 = 0.08964 0.03292 -0.09007 -0.05904 AFIX 137 H48A 2 0.826053 0.016776 1.033353 11.00000 -1.50000 H48B 2 0.860369 0.091481 1.063064 11.00000 -1.50000 H48C 2 0.908223 0.077551 1.001092 11.00000 -1.50000 AFIX 0 B1 3 0.397238 1.297432 0.281785 11.00000 0.11832 0.08152 = 0.09233 0.00221 -0.00902 -0.06340 AFIX 14 H1 2 0.395913 1.360476 0.251449 11.00000 -1.20000 AFIX 0 C36 1 0.138313 1.378858 0.377705 11.00000 0.18098 0.06705 = 0.15753 0.00935 0.05346 -0.00064 AFIX 43 H36 2 0.074778 1.422129 0.393028 11.00000 -1.20000 AFIX 0 C39 1 0.366817 0.972019 0.265378 11.00000 0.18334 0.09190 = 0.11125 -0.01997 -0.05272 -0.05443 AFIX 137 H39A 2 0.422691 0.938878 0.291936 11.00000 -1.50000 H39B 2 0.381233 0.939226 0.232942 11.00000 -1.50000 H39C 2 0.290418 0.973194 0.282291 11.00000 -1.50000 AFIX 0 C43 1 0.384400 1.298312 0.154217 11.00000 0.19966 0.17398 = 0.10451 0.05683 -0.04873 -0.08182 AFIX 137 H43A 2 0.447867 1.323627 0.158461 11.00000 -1.50000 H43B 2 0.313307 1.348090 0.156261 11.00000 -1.50000 H43C 2 0.395014 1.275442 0.118490 11.00000 -1.50000 AFIX 0 C34 1 0.139692 1.221997 0.448634 11.00000 0.22671 0.12595 = 0.17815 0.01350 0.11839 -0.02193 AFIX 137 H34A 2 0.198263 1.200274 0.474938 11.00000 -1.50000 H34B 2 0.125997 1.167436 0.435948 11.00000 -1.50000 H34C 2 0.069407 1.257861 0.466520 11.00000 -1.50000 AFIX 0 C58 1 0.957032 -0.019456 0.851096 11.00000 0.10757 0.24175 = 0.13030 0.05213 -0.04660 0.02029 AFIX 137 H58A 2 1.008062 -0.000488 0.871835 11.00000 -1.50000 H58B 2 1.000056 -0.048163 0.819487 11.00000 -1.50000 H58C 2 0.922767 -0.065270 0.874928 11.00000 -1.50000 AFIX 0 C2 1 0.529410 0.984204 0.372288 11.00000 0.22454 0.07654 = 0.07757 0.03033 -0.06273 -0.08158 C27 1 0.389706 0.312081 0.905714 11.00000 0.22454 0.07654 = 0.07757 0.03033 -0.06273 -0.08158 O3 5 0.285755 0.330466 0.920949 11.00000 0.22082 0.10205 = 0.12643 0.02581 -0.06351 -0.07523 HKLF 4 REM bf84a2zn_scale_a.res in P-1 REM wR2 = 0.2276, GooF = S = 0.932, Restrained GooF = 0.936 for all data REM R1 = 0.0777 for 6937 Fo > 4sig(Fo) and 0.1318 for all 14091 data REM 705 parameters refined using 3 restraints END WGHT 0.1057 0.0000 REM Highest difference peak 2.193, deepest hole -1.399, 1-sigma level 0.117 Q1 1 0.4444 0.2971 0.8977 11.00000 0.05 2.19 Q2 1 0.4539 1.0594 0.3361 11.00000 0.05 1.88 Q3 1 0.3662 1.0895 0.3495 11.00000 0.05 1.84 Q4 1 0.3213 1.1468 0.4061 11.00000 0.05 1.55 Q5 1 0.6072 0.2028 0.8289 11.00000 0.05 1.25 Q6 1 0.5289 0.3218 0.8712 11.00000 0.05 1.18 Q7 1 0.0938 0.4525 0.4590 11.00000 0.05 0.88 Q8 1 0.3826 1.2022 0.3553 11.00000 0.05 0.69 Q9 1 0.5384 0.3940 0.8885 11.00000 0.05 0.66 Q10 1 0.3576 0.2684 0.9021 11.00000 0.05 0.63 Q11 1 0.6625 0.2518 0.8643 11.00000 0.05 0.61 Q12 1 0.4241 1.1901 0.3982 11.00000 0.05 0.60 Q13 1 0.2474 1.1232 0.3598 11.00000 0.05 0.58 Q14 1 0.2469 1.1491 0.3542 11.00000 0.05 0.57 Q15 1 0.5411 1.0201 0.3018 11.00000 0.05 0.57 Q16 1 0.4002 1.0593 0.3999 11.00000 0.05 0.56 Q17 1 0.2215 0.3255 0.9358 11.00000 0.05 0.56 Q18 1 0.2557 0.3672 0.9393 11.00000 0.05 0.55 Q19 1 0.2716 -0.0396 0.8857 11.00000 0.05 0.53 Q20 1 0.5588 1.0971 0.3710 11.00000 0.05 0.52 ; _shelx_res_checksum 25056 _shelx_fab_file ; -14 -7 1 3.3978 -0.1780 -14 -5 1 -3.8045 0.0254 -14 -4 1 1.4084 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0.1397 12 5 12 -1.4974 0.1633 12 5 13 1.8606 0.0125 12 5 14 0.5437 -0.1038 12 5 15 1.8636 -0.0590 12 5 16 0.7462 0.1329 12 5 17 -5.4346 -0.3767 12 5 18 0.3648 -0.0892 12 6 0 -2.3980 -0.1496 12 6 1 -6.2829 -0.4255 12 6 2 -1.3174 -0.2159 12 6 3 -6.8885 0.3359 12 6 4 -1.6112 0.0815 12 6 5 3.2334 -0.0290 12 6 6 -6.1509 -0.2263 12 6 7 1.3729 0.0781 12 6 8 -1.4583 0.0642 12 6 9 4.0360 -0.1096 12 6 10 0.9926 0.1057 12 6 11 -2.8572 -0.1394 12 6 12 4.5691 0.1151 12 6 13 -2.6276 0.0349 12 6 14 -3.9066 -0.0930 12 6 15 -0.6474 -0.0527 12 6 16 0.8396 0.0352 12 6 17 -0.7793 0.1448 12 6 18 0.1353 -0.0822 12 7 0 1.2907 -0.2313 12 7 1 5.6191 0.3353 12 7 2 -2.4820 -0.2249 12 7 3 7.6244 0.3336 12 7 4 4.6301 0.0144 12 7 5 0.7252 -0.3063 12 7 6 10.0962 -0.1827 12 7 7 1.2408 0.0395 12 7 8 -0.7057 0.2894 12 7 9 -1.8904 0.1031 12 7 10 -1.2892 0.0924 12 7 11 3.8082 -0.1688 12 7 12 -1.2571 -0.1370 12 7 13 -5.5833 0.0603 12 7 14 -4.7036 -0.1108 12 7 15 1.6686 -0.0435 12 7 16 1.4023 0.0223 12 7 17 -0.9165 0.1511 12 7 18 -2.0841 0.4339 12 8 0 -1.8719 0.3455 12 8 1 4.8524 0.1853 12 8 2 1.6854 -0.0134 12 8 3 -0.3516 -0.0170 12 8 4 2.9027 0.2327 12 8 5 -4.0244 -0.1611 12 8 6 1.5619 -0.0646 12 8 7 -0.4425 -0.0035 12 8 8 -0.8495 0.0727 12 8 9 1.2383 0.1763 12 8 10 0.3541 0.0238 12 8 11 -2.1665 -0.0165 12 8 12 0.7748 -0.0853 12 8 13 1.8692 0.0300 12 8 14 1.2974 -0.0034 12 8 15 2.0855 -0.0536 12 8 16 1.6502 -0.0164 12 8 17 -1.3435 -0.4082 12 9 0 3.0943 0.6682 12 9 1 -1.8278 -0.2633 12 9 2 -2.6401 -0.1937 12 9 3 11.0051 -0.3360 12 9 4 -2.7142 0.3208 12 9 5 -7.2511 0.2984 12 9 6 -1.2801 -0.0965 12 9 7 0.8958 -0.0498 12 9 8 0.4620 -0.2070 12 9 9 -4.9551 0.0728 12 9 10 2.3530 -0.1248 12 9 11 3.7156 -0.0646 12 9 12 1.5134 0.1546 12 9 13 2.2750 0.0939 12 9 14 -0.4913 -0.0119 12 9 15 -0.6233 0.1194 12 9 16 1.2864 0.2056 12 9 17 -1.0742 -0.2001 12 10 0 3.2853 -0.1084 12 10 1 -4.8757 0.1882 12 10 2 -2.1115 -0.2828 12 10 3 3.5672 -0.1639 12 10 4 2.4052 0.0802 12 10 5 -3.0247 0.2976 12 10 6 0.7863 0.1042 12 10 7 5.2462 0.0179 12 10 8 -8.5303 -0.0273 12 10 9 -2.6951 0.0342 12 10 10 -5.6555 0.0326 12 10 11 1.2570 -0.0723 12 10 12 -1.0542 -0.0013 12 10 13 -3.8038 0.0334 12 10 14 2.8752 -0.0918 12 10 15 -0.3093 0.1527 12 10 16 -4.1091 0.4542 12 11 0 -3.5038 -0.2173 12 11 1 -1.5421 0.5802 12 11 2 0.1737 0.0540 12 11 3 -1.8608 0.1447 12 11 4 -0.3176 -0.1558 12 11 5 -2.7715 0.0623 12 11 6 4.4603 0.1007 12 11 7 -0.7745 -0.2522 12 11 8 -2.0223 0.0249 12 11 9 -2.2632 0.0344 12 11 10 5.1920 0.1039 12 11 11 1.2624 -0.0168 12 11 12 0.0240 0.0935 12 11 13 -5.1879 -0.0293 12 11 14 -3.9184 -0.3293 12 12 0 -2.2329 -0.2103 12 12 1 -0.0456 0.3443 12 12 2 -0.6222 0.2192 12 12 3 -0.6385 -0.2484 12 12 4 -0.0605 -0.2004 12 12 5 -1.8843 0.0503 12 12 6 -4.4833 0.1849 12 12 7 2.5852 0.0706 12 12 8 6.9365 -0.0860 12 12 9 9.3567 -0.0483 12 12 10 3.3005 -0.1573 12 12 11 4.5454 -0.1717 12 12 12 0.1454 0.1989 12 13 2 1.0117 0.0068 12 13 3 -4.7378 -0.1859 12 13 4 5.5860 -0.2017 12 13 5 4.1224 -0.0442 12 13 6 -2.2345 0.1645 12 13 7 -2.1507 0.4813 12 13 8 -5.5084 0.2528 13 -2 0 2.1756 0.0194 13 -2 1 3.9932 0.2733 13 -2 2 12.2930 -0.0427 13 -2 3 -0.2125 -0.3635 13 -2 4 -2.2200 0.0805 13 -2 5 -1.7916 0.1076 13 -2 6 -1.2374 0.1724 13 -1 0 6.0224 0.1547 13 -1 1 0.8616 -0.1091 13 -1 2 5.2671 -0.0811 13 -1 3 -3.4835 -0.1890 13 -1 4 2.9620 0.0388 13 -1 5 2.0877 0.1592 13 -1 6 3.1119 0.0754 13 -1 7 -1.8786 0.1376 13 -1 8 -4.2375 -0.1681 13 -1 9 -2.2877 -0.0485 13 0 0 -0.7415 -0.1559 13 0 1 2.8819 -0.1310 13 0 2 -12.1381 -0.0870 13 0 3 -10.7393 0.2643 13 0 4 -18.4337 0.0221 13 0 5 -6.2328 0.0851 13 0 6 11.4810 -0.0875 13 0 7 9.7726 -0.1730 13 0 8 1.6068 0.0294 13 0 9 0.6831 0.0853 13 0 10 -3.1540 0.3628 13 0 11 -8.7824 -0.0058 13 1 0 -0.8425 -0.1488 13 1 1 -3.4459 0.1793 13 1 2 -3.3974 0.0554 13 1 3 10.1259 0.2454 13 1 4 7.9417 -0.1982 13 1 5 12.6689 -0.3016 13 1 6 3.5383 -0.0243 13 1 7 0.6941 0.0100 13 1 8 -6.0577 0.0773 13 1 9 6.5196 -0.0043 13 1 10 5.2355 0.0404 13 1 11 4.2954 0.2995 13 1 12 3.5645 0.0301 13 2 0 3.7276 0.2517 13 2 1 -0.2804 -0.0551 13 2 2 0.5159 0.0517 13 2 3 4.2719 -0.0910 13 2 4 -4.0076 0.0002 13 2 5 -7.7066 -0.2076 13 2 6 2.3237 0.0389 13 2 7 -8.0569 0.0685 13 2 8 -1.3358 0.0479 13 2 9 -6.5785 -0.0062 13 2 10 -8.4900 -0.2197 13 2 11 -3.7998 0.0914 13 2 12 -5.9457 -0.0208 13 2 13 -1.5111 0.3476 13 3 0 -3.5728 0.3128 13 3 1 7.7643 -0.5070 13 3 2 1.8579 -0.0575 13 3 3 -6.0886 -0.0101 13 3 4 -3.8813 0.2133 13 3 5 1.9803 0.0575 13 3 6 2.4596 -0.0751 13 3 7 0.0509 0.0665 13 3 8 0.3338 -0.2117 13 3 9 2.3618 0.0699 13 3 10 4.8827 -0.0323 13 3 11 1.5382 -0.2218 13 3 12 2.3563 -0.0380 13 3 13 2.3719 -0.0258 13 3 14 -0.5114 0.3357 13 4 0 6.0276 -0.0621 13 4 1 6.7210 -0.1557 13 4 2 -2.4780 -0.1679 13 4 3 2.4380 0.1633 13 4 4 2.4586 0.1540 13 4 5 0.9619 -0.0229 13 4 6 1.6259 -0.2557 13 4 7 -2.6166 0.0858 13 4 8 -0.9760 0.0146 13 4 9 -5.3736 -0.0131 13 4 10 2.3722 0.1001 13 4 11 -1.1374 -0.0719 13 4 12 1.3513 -0.0569 13 4 13 -2.8603 -0.2277 13 4 14 -2.1706 -0.3704 13 4 15 -3.6857 -0.0062 13 5 0 0.4260 -0.1593 13 5 1 -0.6009 0.5113 13 5 2 1.8968 -0.0692 13 5 3 -5.0016 -0.1065 13 5 4 -15.8718 -0.0518 13 5 5 -2.4129 -0.1251 13 5 6 -4.6180 -0.1163 13 5 7 0.8664 -0.0828 13 5 8 -4.8154 0.2170 13 5 9 10.9634 0.0581 13 5 10 3.2726 -0.0233 13 5 11 -4.1818 -0.0943 13 5 12 0.5920 0.0433 13 5 13 -0.0357 0.0011 13 5 14 -0.1317 -0.2878 13 5 15 -0.9935 -0.1672 13 6 0 -5.4965 0.0841 13 6 1 -1.5905 0.3016 13 6 2 -1.8686 0.0821 13 6 3 1.2715 -0.3970 13 6 4 9.7304 -0.0018 13 6 5 1.2569 0.0680 13 6 6 2.4321 0.1442 13 6 7 -3.9399 -0.1469 13 6 8 -0.7482 -0.0441 13 6 9 7.4628 0.0951 13 6 10 -3.4744 -0.0723 13 6 11 -3.6613 -0.0457 13 6 12 -1.9582 0.1655 13 6 13 4.8733 0.4624 13 6 14 -2.6954 0.1587 13 6 15 -1.1591 -0.0629 13 7 0 -1.7252 0.2045 13 7 1 -0.5160 -0.1296 13 7 2 2.5024 0.0246 13 7 3 -1.7049 -0.2826 13 7 4 1.6344 0.1612 13 7 5 -1.2576 0.3790 13 7 6 5.4500 0.1387 13 7 7 5.4879 -0.0700 13 7 8 5.0672 -0.2109 13 7 9 -5.9720 0.0267 13 7 10 -0.4659 0.0415 13 7 11 0.3859 -0.0191 13 7 12 2.7021 -0.0866 13 7 13 -0.7431 -0.1154 13 7 14 -2.6826 0.1646 13 8 0 2.4077 -0.3522 13 8 1 7.5258 0.0846 13 8 2 -3.1649 0.0830 13 8 3 6.1396 0.1699 13 8 4 3.6801 -0.2014 13 8 5 -4.3351 0.2611 13 8 6 3.2906 0.0433 13 8 7 0.6118 -0.0645 13 8 8 -0.7887 -0.0281 13 8 9 -2.4433 0.0193 13 8 10 -5.0511 0.2795 13 8 11 -1.0710 0.1608 13 8 12 0.5557 -0.1262 13 8 13 2.6489 -0.5557 13 8 14 1.3380 -0.3833 13 9 0 -3.1084 -0.3350 13 9 1 -3.4014 0.2893 13 9 2 3.9691 0.0406 13 9 3 2.7001 0.2839 13 9 4 -0.6092 -0.1387 13 9 5 -7.8376 0.0058 13 9 6 -10.0139 0.1011 13 9 7 -0.0385 -0.0935 13 9 8 -4.2181 -0.0005 13 9 9 -1.9801 -0.1193 13 9 10 1.8653 0.1289 13 9 11 7.6099 0.3751 13 9 12 1.0979 0.2934 13 9 13 1.1150 -0.1683 13 10 0 4.7629 0.1209 13 10 1 1.4608 -0.1666 13 10 2 -6.4399 -0.1241 13 10 3 1.1275 -0.0107 13 10 4 3.3362 -0.0129 13 10 5 4.7019 -0.1335 13 10 6 6.8655 0.3665 13 10 7 6.0166 -0.0234 13 10 8 3.6262 -0.2370 13 10 9 -3.8201 -0.2524 13 10 10 -1.4527 -0.3049 13 10 11 -7.2218 -0.0674 13 11 1 1.9106 -0.3209 13 11 2 -1.8396 -0.2509 13 11 3 -8.8118 0.0988 13 11 4 -2.0336 -0.0571 13 11 5 -0.7343 -0.3130 13 11 6 -1.4812 0.1577 13 11 7 -4.0516 0.3759 13 11 8 -8.0599 0.1614 14 1 2 -2.5946 -0.1089 14 1 3 4.3133 -0.2120 14 2 0 -1.3175 -0.1567 14 2 1 1.2043 0.1344 14 2 2 -1.2133 0.1678 14 2 3 -0.0794 0.1302 14 2 4 -4.3881 -0.0428 14 2 5 -5.0269 0.0436 14 2 6 -4.9626 -0.4232 14 2 7 -5.2363 -0.1506 14 3 0 0.0952 -0.2223 14 3 1 7.3012 0.3309 14 3 2 -2.1099 0.1829 14 3 3 4.0488 -0.0829 14 3 4 -3.1722 0.0424 14 3 5 7.0090 0.0253 14 3 6 6.2714 -0.1720 14 3 7 2.3527 -0.1305 14 3 8 4.3146 -0.1542 14 4 0 -1.2911 0.0371 14 4 1 -2.7355 0.1301 14 4 2 1.0086 -0.0971 14 4 3 1.4825 -0.4918 14 4 4 -1.9591 0.1227 14 4 5 -7.9640 0.1437 14 4 6 -7.3273 0.2200 14 4 7 0.7182 0.2280 14 4 8 -7.1315 -0.1734 14 4 9 3.1193 -0.2176 14 5 0 -2.7669 0.1036 14 5 1 1.4588 -0.0318 14 5 2 3.5430 -0.0742 14 5 3 0.1078 -0.2173 14 5 4 -6.6573 0.0381 14 5 5 -4.6272 -0.0314 14 5 6 6.2008 0.0884 14 5 7 -0.5236 0.2417 14 5 8 -0.9141 0.0127 14 5 9 -0.2483 0.0876 14 6 0 0.2590 -0.2649 14 6 1 -9.5369 0.0250 14 6 2 -0.0438 0.1555 14 6 3 0.4140 0.5018 14 6 4 3.5321 -0.0305 14 6 5 3.1856 -0.2460 14 6 6 2.2554 -0.1880 14 6 7 -3.9159 -0.1326 14 6 8 3.2141 0.0133 14 6 9 4.4938 0.2288 14 7 0 -0.1959 -0.1576 14 7 1 2.0268 -0.0177 14 7 2 1.8173 -0.0477 14 7 3 4.4854 0.5089 14 7 4 7.7623 -0.0187 14 7 5 1.2762 -0.1634 14 7 6 -2.9195 0.1186 14 7 7 3.8181 -0.2243 14 7 8 -1.8173 0.0747 14 8 2 -1.1374 -0.3038 14 8 3 -4.5593 0.0034 14 8 4 -3.2068 -0.0497 14 8 5 -1.5111 0.0643 14 8 6 -2.8765 0.4275 14 8 7 2.0952 0.1239 0 0 0 0.0 0.0 ; _shelx_fab_checksum 81427 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 W2 W 0.51609(7) 0.25311(5) 0.86684(3) 0.0899(3) Uani 1 1 d D . . . . W1 W 0.39961(7) 1.10303(4) 0.37490(3) 0.0813(2) Uani 1 1 d . . . . . Zn1 Zn 0.000000 0.500000 0.500000 0.0866(9) Uani 1 2 d S . P . . N14 N 0.1154(9) 0.5492(6) 0.5325(4) 0.066(3) Uani 1 1 d . . . . . N13 N -0.0138(8) 0.6106(5) 0.4361(3) 0.056(2) Uani 1 1 d . . . . . N2 N 0.5093(11) 1.2687(7) 0.3119(4) 0.080(3) Uani 1 1 d . . . . . C10 C -0.0838(10) 0.6303(8) 0.3916(4) 0.059(3) Uani 1 1 d . . . . . N9 N 0.5120(10) 0.1031(7) 0.8950(4) 0.078(3) Uani 1 1 d . . . . . N1 N 0.5303(11) 1.1942(7) 0.3552(4) 0.080(3) Uani 1 1 d . . . . . O1 O 0.6005(14) 0.9134(9) 0.3725(5) 0.144(3) Uani 1 1 d . . . . . C19 C 0.1572(10) 0.4261(8) 0.6173(4) 0.063(3) Uani 1 1 d . . . . . N11 N 0.6933(10) 0.1829(8) 0.8315(4) 0.083(3) Uani 1 1 d . . . . . N3 N 0.3899(11) 1.1273(8) 0.2864(5) 0.092(4) Uani 1 1 d . . . . . N6 N 0.2965(12) 1.3198(8) 0.3257(5) 0.091(4) Uani 1 1 d . . . . . N4 N 0.3912(10) 1.2169(8) 0.2529(4) 0.083(3) Uani 1 1 d . . . . . N8 N 0.6924(11) 0.1459(9) 0.9598(4) 0.092(4) Uani 1 1 d . . . . . N10 N 0.6054(11) 0.0378(8) 0.9210(4) 0.084(3) Uani 1 1 d . . . . . C20 C 0.2276(11) 0.3910(8) 0.6657(5) 0.065(3) Uani 1 1 d . . . . . C15 C 0.1529(10) 0.6294(8) 0.5134(5) 0.064(3) Uani 1 1 d . . . . . C21 C 0.2028(13) 0.4333(10) 0.7130(5) 0.085(4) Uani 1 1 d . . . . . H21 H 0.139001 0.486282 0.714761 0.102 Uiso 1 1 calc R U . . . C18 C 0.1671(10) 0.5086(8) 0.5816(5) 0.063(3) Uani 1 1 d . . . . . N5 N 0.2782(14) 1.2442(9) 0.3677(5) 0.112(5) Uani 1 1 d . . . . . C12 C 0.0088(12) 0.7459(8) 0.3770(4) 0.073(3) Uani 1 1 d . . . . . H12 H 0.034838 0.799695 0.361841 0.087 Uiso 1 1 calc R U . . . C14 C 0.1188(10) 0.6912(7) 0.4631(4) 0.061(3) Uani 1 1 d . . . . . N7 N 0.6058(13) 0.2274(10) 0.9502(5) 0.111(5) Uani 1 1 d . . . . . C13 C 0.0441(11) 0.6832(7) 0.4278(4) 0.060(3) Uani 1 1 d . . . . . N12 N 0.7610(13) 0.1013(9) 0.8632(5) 0.101(4) Uani 1 1 d . . . . . C7 C 0.1733(12) 0.7758(8) 0.4489(5) 0.071(3) Uani 1 1 d . . . . . O2 O 0.4189(14) 1.0915(9) 0.5025(5) 0.144(3) Uani 1 1 d . . . . . C8 C 0.2868(14) 0.7641(9) 0.4307(6) 0.094(5) Uani 1 1 d . . . . . H8 H 0.334265 0.702600 0.427838 0.112 Uiso 1 1 calc R U . . . C11 C -0.0671(12) 0.7138(8) 0.3557(5) 0.072(4) Uani 1 1 d . . . . . H11 H -0.103374 0.741152 0.322838 0.086 Uiso 1 1 calc R U . . . C4 C 0.2681(13) 0.9351(9) 0.4168(6) 0.079(4) Uani 1 1 d . . . . . C6 C 0.1040(13) 0.8687(9) 0.4511(6) 0.083(4) Uani 1 1 d . . . . . H6 H 0.025311 0.879340 0.461732 0.100 Uiso 1 1 calc R U . . . C17 C 0.2450(11) 0.5622(8) 0.5909(5) 0.073(4) Uani 1 1 d . . . . . H17 H 0.293861 0.547521 0.619904 0.087 Uiso 1 1 calc R U . . . C22 C 0.2695(13) 0.4004(11) 0.7594(6) 0.091(5) Uani 1 1 d . . . . . H22 H 0.250798 0.432285 0.790809 0.110 Uiso 1 1 calc R U . . . C9 C 0.3323(13) 0.8421(10) 0.4164(6) 0.088(4) Uani 1 1 d . . . . . H9 H 0.411141 0.830809 0.406008 0.105 Uiso 1 1 calc R U . . . C23 C 0.3621(13) 0.3213(9) 0.7583(5) 0.082(4) Uani 1 1 d . . . . . C55 C 0.7505(17) 0.1974(12) 0.7827(7) 0.108(6) Uani 1 1 d . . . . . C5 C 0.1536(14) 0.9465(10) 0.4370(6) 0.096(5) Uani 1 1 d . . . . . H5 H 0.107930 1.008073 0.441462 0.116 Uiso 1 1 calc R U . . . C32 C 0.6040(14) 1.3078(10) 0.3039(6) 0.091(4) Uani 1 1 d . . . . . C26 C 0.4358(14) 0.2852(9) 0.8050(6) 0.091(5) Uani 1 1 d . . . . . O4 O 0.5403(14) 0.4625(9) 0.8419(5) 0.144(3) Uani 1 1 d . . . . . C52 C 0.5721(19) -0.0445(11) 0.9397(5) 0.106(6) Uani 1 1 d . . . . . C42 C 0.3797(17) 1.2168(13) 0.2002(6) 0.105(5) Uani 1 1 d . . . . . C1 C 0.3160(16) 1.0129(10) 0.3975(6) 0.098(5) Uani 1 1 d . . . . . C16 C 0.2341(11) 0.6383(8) 0.5495(5) 0.070(3) Uani 1 1 d . . . . . H16 H 0.271857 0.686806 0.545437 0.084 Uiso 1 1 calc R U . . . C30 C 0.6354(15) 1.1850(11) 0.3734(6) 0.096(5) Uani 1 1 d . . . . . C51 C 0.4693(18) -0.0378(13) 0.9227(6) 0.112(6) Uani 1 1 d . . . . . H51 H 0.431771 -0.086528 0.927187 0.134 Uiso 1 1 calc R U . . . C25 C 0.3186(16) 0.3113(13) 0.6660(6) 0.116(6) Uani 1 1 d . . . . . H25 H 0.335010 0.279679 0.634414 0.139 Uiso 1 1 calc R U . . . C46 C 0.6809(19) 0.2371(14) 1.0271(7) 0.124(8) Uani 1 1 d . . . . . H46 H 0.693521 0.258689 1.059297 0.148 Uiso 1 1 calc R U . . . C47 C 0.7410(17) 0.1542(17) 1.0071(6) 0.117(7) Uani 1 1 d . . . . . C35 C 0.180(2) 1.2863(11) 0.3985(8) 0.149(9) Uani 1 1 d . . . . . C28 C 0.5311(18) 0.3823(11) 0.8520(6) 0.118(4) Uani 1 1 d . . . . . C49 C 0.3179(16) 0.1029(13) 0.8710(6) 0.120(7) Uani 1 1 d . . . . . H49A H 0.257253 0.119360 0.899942 0.180 Uiso 1 1 calc R U . . . H49B H 0.301088 0.058168 0.850389 0.180 Uiso 1 1 calc R U . . . H49C H 0.323226 0.160081 0.845957 0.180 Uiso 1 1 calc R U . . . C37 C 0.2062(16) 1.3990(12) 0.3293(8) 0.114(6) Uani 1 1 d . . . . . C40 C 0.3762(14) 1.0720(12) 0.2483(6) 0.094(5) Uani 1 1 d . . . . . C45 C 0.5981(19) 0.2825(11) 0.9904(7) 0.120(7) Uani 1 1 d . . . . . C3 C 0.4082(19) 1.0975(10) 0.4565(6) 0.118(4) Uani 1 1 d . . . . . C38 C 0.1976(19) 1.4902(12) 0.2898(9) 0.158(9) Uani 1 1 d . . . . . H38A H 0.273124 1.500791 0.280866 0.237 Uiso 1 1 calc R U . . . H38B H 0.147595 1.543046 0.307036 0.237 Uiso 1 1 calc R U . . . H38C H 0.166477 1.485388 0.255991 0.237 Uiso 1 1 calc R U . . . C24 C 0.3884(15) 0.2741(11) 0.7101(7) 0.112(6) Uani 1 1 d . . . . . H24 H 0.450478 0.219827 0.708102 0.134 Uiso 1 1 calc R U . . . C56 C 0.853(2) 0.1274(15) 0.7805(7) 0.137(8) Uani 1 1 d . . . . . H56 H 0.908249 0.121062 0.750008 0.164 Uiso 1 1 calc R U . . . C44 C 0.508(2) 0.3754(13) 0.9929(8) 0.182(12) Uani 1 1 d . . . . . H44A H 0.475647 0.397121 0.957141 0.272 Uiso 1 1 calc R U . . . H44B H 0.541497 0.422629 1.002092 0.272 Uiso 1 1 calc R U . . . H44C H 0.447279 0.366103 1.021175 0.272 Uiso 1 1 calc R U . . . C33 C 0.6076(18) 1.3925(12) 0.2595(7) 0.142(8) Uani 1 1 d . . . . . H33A H 0.588289 1.380355 0.224544 0.214 Uiso 1 1 calc R U . . . H33B H 0.683912 1.402058 0.255022 0.214 Uiso 1 1 calc R U . . . H33C H 0.552810 1.449223 0.270651 0.214 Uiso 1 1 calc R U . . . C50 C 0.4269(16) 0.0595(11) 0.8961(5) 0.095(5) Uani 1 1 d . . . . . C57 C 0.8618(17) 0.0691(16) 0.8304(8) 0.127(7) Uani 1 1 d . . . . . C41 C 0.3668(15) 1.1278(15) 0.1935(6) 0.117(6) Uani 1 1 d . . . . . H41 H 0.354596 1.108343 0.160595 0.140 Uiso 1 1 calc R U . . . B2 B 0.7115(17) 0.0673(13) 0.9229(6) 0.094(6) Uani 1 1 d D . . . . H2 H 0.779(2) 0.0016(18) 0.9420(7) 0.112 Uiso 1 1 calc DR U . . . C53 C 0.6617(17) -0.1347(9) 0.9685(6) 0.114(6) Uani 1 1 d . . . . . H53A H 0.721116 -0.160526 0.940945 0.171 Uiso 1 1 calc R U . . . H53B H 0.622788 -0.182822 0.985128 0.171 Uiso 1 1 calc R U . . . H53C H 0.695951 -0.115736 0.997155 0.171 Uiso 1 1 calc R U . . . C29 C 0.6857(15) 1.1100(10) 0.4184(6) 0.102(5) Uani 1 1 d . . . . . H29A H 0.625228 1.097266 0.445551 0.154 Uiso 1 1 calc R U . . . H29B H 0.739217 1.131293 0.436185 0.154 Uiso 1 1 calc R U . . . H29C H 0.725675 1.052171 0.402798 0.154 Uiso 1 1 calc R U . . . C54 C 0.7063(18) 0.2776(12) 0.7389(6) 0.133(7) Uani 1 1 d . . . . . H54A H 0.639409 0.321737 0.754233 0.199 Uiso 1 1 calc R U . . . H54B H 0.685354 0.253129 0.708336 0.199 Uiso 1 1 calc R U . . . H54C H 0.765108 0.310452 0.725583 0.199 Uiso 1 1 calc R U . . . C31 C 0.6816(16) 1.2567(11) 0.3418(6) 0.106(6) Uani 1 1 d . . . . . H31 H 0.752310 1.267639 0.345912 0.128 Uiso 1 1 calc R U . . . C48 C 0.8429(18) 0.0783(14) 1.0280(6) 0.150(9) Uani 1 1 d . . . . . H48A H 0.826053 0.016776 1.033353 0.226 Uiso 1 1 calc R U . . . H48B H 0.860369 0.091481 1.063064 0.226 Uiso 1 1 calc R U . . . H48C H 0.908223 0.077551 1.001092 0.226 Uiso 1 1 calc R U . . . B1 B 0.3972(17) 1.2974(13) 0.2818(7) 0.091(6) Uani 1 1 d . . . . . H1 H 0.3959(17) 1.360(8) 0.251(4) 0.110 Uiso 1 1 calc R U . . . C36 C 0.138(2) 1.3789(12) 0.3777(8) 0.150(9) Uani 1 1 d . . . . . H36 H 0.074778 1.422129 0.393028 0.180 Uiso 1 1 calc R U . . . C39 C 0.3668(18) 0.9720(11) 0.2654(7) 0.121(7) Uani 1 1 d . . . . . H39A H 0.422691 0.938878 0.291936 0.181 Uiso 1 1 calc R U . . . H39B H 0.381233 0.939226 0.232942 0.181 Uiso 1 1 calc R U . . . H39C H 0.290418 0.973194 0.282291 0.181 Uiso 1 1 calc R U . . . C43 C 0.384(2) 1.2983(15) 0.1542(7) 0.159(9) Uani 1 1 d . . . . . H43A H 0.447867 1.323627 0.158461 0.238 Uiso 1 1 calc R U . . . H43B H 0.313307 1.348090 0.156261 0.238 Uiso 1 1 calc R U . . . H43C H 0.395014 1.275442 0.118490 0.238 Uiso 1 1 calc R U . . . C34 C 0.140(2) 1.2220(15) 0.4486(9) 0.197(13) Uani 1 1 d . . . . . H34A H 0.198263 1.200274 0.474938 0.296 Uiso 1 1 calc R U . . . H34B H 0.125997 1.167436 0.435948 0.296 Uiso 1 1 calc R U . . . H34C H 0.069407 1.257861 0.466520 0.296 Uiso 1 1 calc R U . . . C58 C 0.9570(17) -0.0195(17) 0.8511(8) 0.179(11) Uani 1 1 d . . . . . H58A H 1.008062 -0.000488 0.871835 0.269 Uiso 1 1 calc R U . . . H58B H 1.000056 -0.048163 0.819487 0.269 Uiso 1 1 calc R U . . . H58C H 0.922767 -0.065270 0.874928 0.269 Uiso 1 1 calc R U . . . C2 C 0.5294(19) 0.9842(11) 0.3723(6) 0.118(4) Uani 1 1 d . . . . . C27 C 0.3897(13) 0.3121(9) 0.9057(5) 0.118(4) Uani 1 1 d D . . . . O3 O 0.2858(13) 0.3305(9) 0.9209(5) 0.144(3) Uani 1 1 d D . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 W2 0.1288(6) 0.0717(4) 0.0804(4) 0.0318(3) -0.0618(4) -0.0470(4) W1 0.1095(6) 0.0560(4) 0.0799(4) 0.0070(3) 0.0011(3) -0.0373(4) Zn1 0.146(2) 0.0579(13) 0.0731(13) 0.0331(11) -0.0592(15) -0.0575(15) N14 0.088(7) 0.045(5) 0.067(5) 0.021(4) -0.036(5) -0.022(5) N13 0.084(7) 0.035(4) 0.055(4) 0.006(3) -0.021(4) -0.025(4) N2 0.117(9) 0.058(6) 0.072(6) 0.016(5) -0.029(6) -0.042(6) C10 0.068(8) 0.052(6) 0.055(5) 0.009(5) -0.018(5) -0.019(6) N9 0.107(9) 0.060(6) 0.071(6) 0.010(5) -0.034(6) -0.029(6) N1 0.109(9) 0.056(6) 0.075(6) 0.015(5) -0.010(6) -0.035(6) O1 0.221(8) 0.102(4) 0.126(5) 0.026(4) -0.064(5) -0.075(5) C19 0.076(8) 0.058(7) 0.056(6) 0.016(5) -0.031(6) -0.023(6) N11 0.085(8) 0.090(8) 0.080(7) 0.014(6) -0.030(6) -0.037(7) N3 0.117(10) 0.063(7) 0.109(8) -0.017(6) -0.021(7) -0.037(7) N6 0.112(11) 0.060(7) 0.099(8) 0.006(6) -0.002(7) -0.031(7) N4 0.097(9) 0.086(8) 0.073(6) 0.012(5) -0.026(6) -0.038(7) N8 0.104(9) 0.095(8) 0.081(7) 0.030(6) -0.061(7) -0.035(7) N10 0.102(9) 0.069(7) 0.082(7) 0.026(5) -0.032(6) -0.031(6) C20 0.067(8) 0.049(6) 0.073(7) 0.017(5) -0.030(6) -0.014(6) C15 0.065(8) 0.049(6) 0.075(7) 0.020(5) -0.024(6) -0.018(6) C21 0.083(10) 0.078(9) 0.085(9) 0.010(7) -0.026(7) -0.010(8) C18 0.068(8) 0.052(6) 0.070(6) 0.007(5) -0.029(6) -0.015(6) N5 0.149(14) 0.072(8) 0.103(9) 0.002(7) 0.037(9) -0.039(9) C12 0.100(10) 0.048(6) 0.069(7) 0.018(5) -0.012(7) -0.031(7) C14 0.074(8) 0.047(6) 0.056(6) 0.013(5) -0.013(5) -0.018(6) N7 0.144(13) 0.111(10) 0.102(8) 0.033(8) -0.077(9) -0.071(10) C13 0.085(9) 0.041(6) 0.062(6) 0.010(4) -0.018(6) -0.032(6) N12 0.117(11) 0.097(9) 0.091(8) 0.024(7) -0.070(8) -0.028(8) C7 0.092(10) 0.050(7) 0.068(7) 0.019(5) -0.015(7) -0.025(7) O2 0.221(8) 0.102(4) 0.126(5) 0.026(4) -0.064(5) -0.075(5) C8 0.102(12) 0.043(7) 0.123(11) 0.009(7) 0.008(9) -0.016(7) C11 0.096(10) 0.055(7) 0.068(6) 0.018(5) -0.030(7) -0.030(7) C4 0.096(11) 0.052(7) 0.094(9) -0.004(6) -0.004(8) -0.031(7) C6 0.088(10) 0.061(8) 0.102(9) 0.002(7) -0.001(8) -0.031(7) C17 0.077(9) 0.064(7) 0.078(7) 0.020(6) -0.033(6) -0.027(7) C22 0.105(12) 0.095(11) 0.081(8) 0.018(7) -0.050(8) -0.037(9) C9 0.080(10) 0.064(9) 0.110(10) -0.004(7) 0.015(8) -0.019(7) C23 0.108(12) 0.060(7) 0.080(8) 0.024(6) -0.050(8) -0.026(8) C55 0.141(16) 0.096(12) 0.098(11) 0.044(9) -0.055(11) -0.064(11) C5 0.110(13) 0.068(9) 0.111(10) 0.010(8) 0.016(9) -0.045(9) C32 0.115(13) 0.074(9) 0.087(8) 0.017(7) -0.008(8) -0.047(9) C26 0.114(12) 0.061(8) 0.100(9) 0.023(7) -0.037(9) -0.034(8) O4 0.221(8) 0.102(4) 0.126(5) 0.026(4) -0.064(5) -0.075(5) C52 0.184(19) 0.082(10) 0.064(7) 0.008(7) -0.033(10) -0.057(12) C42 0.144(16) 0.105(13) 0.073(9) -0.011(8) -0.016(9) -0.042(12) C1 0.139(15) 0.074(9) 0.085(9) 0.001(7) -0.022(9) -0.036(10) C16 0.076(9) 0.052(7) 0.086(7) 0.016(6) -0.022(6) -0.030(6) C30 0.122(13) 0.097(11) 0.090(9) -0.002(8) -0.042(9) -0.058(10) C51 0.158(18) 0.099(13) 0.089(10) -0.004(9) -0.011(11) -0.055(13) C25 0.126(15) 0.129(15) 0.085(9) -0.004(9) -0.058(10) -0.007(12) C46 0.19(2) 0.121(14) 0.090(11) 0.015(10) -0.077(13) -0.082(15) C47 0.132(16) 0.167(18) 0.074(9) 0.021(10) -0.048(10) -0.080(15) C35 0.22(2) 0.043(8) 0.148(16) 0.003(9) 0.070(16) -0.016(11) C28 0.225(11) 0.077(5) 0.078(4) 0.030(4) -0.063(6) -0.082(6) C49 0.153(17) 0.133(15) 0.103(11) 0.008(10) -0.043(11) -0.086(14) C37 0.103(14) 0.065(10) 0.153(15) 0.003(10) 0.029(11) -0.012(9) C40 0.089(11) 0.098(11) 0.102(10) -0.028(9) -0.030(9) -0.019(9) C45 0.21(2) 0.070(10) 0.110(11) 0.007(8) -0.077(13) -0.069(12) C3 0.225(11) 0.077(5) 0.078(4) 0.030(4) -0.063(6) -0.082(6) C38 0.17(2) 0.067(11) 0.21(2) 0.038(12) -0.008(17) -0.020(12) C24 0.125(15) 0.081(10) 0.109(11) -0.014(9) -0.059(11) 0.027(9) C56 0.18(2) 0.152(18) 0.090(11) 0.044(12) -0.064(13) -0.073(17) C44 0.36(4) 0.098(15) 0.123(14) 0.009(11) -0.11(2) -0.10(2) C33 0.173(19) 0.098(12) 0.165(16) 0.072(12) -0.066(14) -0.080(13) C50 0.134(14) 0.092(11) 0.070(8) 0.007(7) -0.014(8) -0.055(11) C57 0.080(13) 0.163(19) 0.129(15) 0.007(13) -0.032(11) -0.023(13) C41 0.113(14) 0.170(19) 0.071(9) -0.031(10) -0.026(9) -0.027(13) B2 0.113(15) 0.095(12) 0.064(8) 0.032(8) -0.027(9) -0.029(11) C53 0.20(2) 0.053(8) 0.075(8) 0.006(6) -0.027(10) -0.017(10) C29 0.135(15) 0.081(10) 0.091(9) 0.011(8) -0.033(9) -0.031(10) C54 0.19(2) 0.103(12) 0.112(11) 0.051(10) -0.073(13) -0.070(13) C31 0.130(15) 0.096(11) 0.113(11) 0.013(9) -0.046(10) -0.062(11) C48 0.18(2) 0.19(2) 0.090(10) 0.033(12) -0.090(13) -0.059(16) B1 0.118(16) 0.082(11) 0.092(10) 0.002(9) -0.009(10) -0.063(11) C36 0.18(2) 0.067(11) 0.158(17) 0.009(11) 0.053(15) -0.001(12) C39 0.18(2) 0.092(12) 0.111(12) -0.020(9) -0.053(12) -0.054(13) C43 0.20(2) 0.17(2) 0.105(12) 0.057(13) -0.049(14) -0.082(18) C34 0.23(3) 0.126(18) 0.18(2) 0.013(15) 0.12(2) -0.022(18) C58 0.108(16) 0.24(3) 0.130(15) 0.052(16) -0.047(13) 0.020(16) C2 0.225(11) 0.077(5) 0.078(4) 0.030(4) -0.063(6) -0.082(6) C27 0.225(11) 0.077(5) 0.078(4) 0.030(4) -0.063(6) -0.082(6) O3 0.221(8) 0.102(4) 0.126(5) 0.026(4) -0.064(5) -0.075(5) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' W W -5.4734 5.5774 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C27 W2 C26 88.9(7) . . ? C27 W2 C28 80.2(8) . . ? C26 W2 C28 85.4(6) . . ? C27 W2 N9 99.2(5) . . ? C26 W2 N9 103.0(5) . . ? C28 W2 N9 171.6(5) . . ? C27 W2 N11 168.8(5) . . ? C26 W2 N11 101.6(6) . . ? C28 W2 N11 96.5(7) . . ? N9 W2 N11 82.5(4) . . ? C27 W2 N7 85.5(6) . . ? C26 W2 N7 173.5(6) . . ? C28 W2 N7 90.6(5) . . ? N9 W2 N7 81.0(4) . . ? N11 W2 N7 83.9(5) . . ? C1 W1 C3 83.6(6) . . ? C1 W1 C2 81.4(7) . . ? C3 W1 C2 91.5(7) . . ? C1 W1 N3 102.3(5) . . ? C3 W1 N3 172.9(5) . . ? C2 W1 N3 93.3(5) . . ? C1 W1 N5 107.8(6) . . ? C3 W1 N5 93.3(6) . . ? C2 W1 N5 170.0(6) . . ? N3 W1 N5 81.2(5) . . ? C1 W1 N1 169.4(6) . . ? C3 W1 N1 91.0(5) . . ? C2 W1 N1 89.6(5) . . ? N3 W1 N1 83.7(4) . . ? N5 W1 N1 81.6(5) . . ? N14 Zn1 N14 180.0(4) 2_566 . ? N14 Zn1 N13 90.8(3) 2_566 . ? N14 Zn1 N13 89.2(3) . . ? N14 Zn1 N13 89.2(3) 2_566 2_566 ? N14 Zn1 N13 90.8(3) . 2_566 ? N13 Zn1 N13 180.0(6) . 2_566 ? C15 N14 C18 106.4(9) . . ? C15 N14 Zn1 128.5(6) . . ? C18 N14 Zn1 125.0(7) . . ? C10 N13 C13 105.7(7) . . ? C10 N13 Zn1 126.9(6) . . ? C13 N13 Zn1 127.4(6) . . ? N1 N2 C32 107.4(10) . . ? N1 N2 B1 121.9(10) . . ? C32 N2 B1 130.7(10) . . ? N13 C10 C19 125.0(8) . 2_566 ? N13 C10 C11 109.3(9) . . ? C19 C10 C11 125.7(9) 2_566 . ? C50 N9 N10 108.7(11) . . ? C50 N9 W2 130.8(10) . . ? N10 N9 W2 120.3(8) . . ? C30 N1 N2 109.0(10) . . ? C30 N1 W1 133.4(8) . . ? N2 N1 W1 117.1(8) . . ? C18 C19 C10 123.0(9) . 2_566 ? C18 C19 C20 120.3(9) . . ? C10 C19 C20 116.6(9) 2_566 . ? C55 N11 N12 107.9(14) . . ? C55 N11 W2 132.9(11) . . ? N12 N11 W2 118.9(9) . . ? C40 N3 N4 103.3(12) . . ? C40 N3 W1 133.4(10) . . ? N4 N3 W1 123.2(8) . . ? C37 N6 N5 109.4(13) . . ? C37 N6 B1 131.4(13) . . ? N5 N6 B1 118.5(12) . . ? C42 N4 N3 112.8(12) . . ? C42 N4 B1 129.1(13) . . ? N3 N4 B1 118.0(10) . . ? N7 N8 C47 106.0(15) . . ? N7 N8 B2 119.5(10) . . ? C47 N8 B2 134.4(15) . . ? C52 N10 N9 106.7(12) . . ? C52 N10 B2 134.3(13) . . ? N9 N10 B2 119.0(10) . . ? C21 C20 C25 116.6(11) . . ? C21 C20 C19 122.2(12) . . ? C25 C20 C19 121.2(12) . . ? N14 C15 C14 123.4(10) . . ? N14 C15 C16 110.3(8) . . ? C14 C15 C16 126.2(10) . . ? C20 C21 C22 122.6(14) . . ? C20 C21 H21 118.7 . . ? C22 C21 H21 118.7 . . ? N14 C18 C19 129.2(10) . . ? N14 C18 C17 109.3(9) . . ? C19 C18 C17 121.4(9) . . ? C35 N5 N6 104.1(12) . . ? C35 N5 W1 134.4(10) . . ? N6 N5 W1 121.4(10) . . ? C11 C12 C13 108.2(9) . . ? C11 C12 H12 125.9 . . ? C13 C12 H12 125.9 . . ? C13 C14 C15 127.2(10) . . ? C13 C14 C7 118.0(8) . . ? C15 C14 C7 114.8(9) . . ? C45 N7 N8 109.4(12) . . ? C45 N7 W2 132.8(12) . . ? N8 N7 W2 117.4(10) . . ? C14 C13 N13 124.2(8) . . ? C14 C13 C12 127.4(9) . . ? N13 C13 C12 108.4(9) . . ? C57 N12 N11 106.9(13) . . ? C57 N12 B2 134.8(14) . . ? N11 N12 B2 118.3(14) . . ? C8 C7 C6 118.2(11) . . ? C8 C7 C14 122.3(12) . . ? C6 C7 C14 119.4(12) . . ? C7 C8 C9 120.9(13) . . ? C7 C8 H8 119.6 . . ? C9 C8 H8 119.6 . . ? C12 C11 C10 108.4(9) . . ? C12 C11 H11 125.8 . . ? C10 C11 H11 125.8 . . ? C9 C4 C5 115.3(12) . . ? C9 C4 C1 121.7(15) . . ? C5 C4 C1 123.0(14) . . ? C7 C6 C5 119.4(14) . . ? C7 C6 H6 120.3 . . ? C5 C6 H6 120.3 . . ? C16 C17 C18 107.2(10) . . ? C16 C17 H17 126.4 . . ? C18 C17 H17 126.4 . . ? C23 C22 C21 119.8(14) . . ? C23 C22 H22 120.1 . . ? C21 C22 H22 120.1 . . ? C4 C9 C8 123.6(15) . . ? C4 C9 H9 118.2 . . ? C8 C9 H9 118.2 . . ? C22 C23 C24 118.9(11) . . ? C22 C23 C26 122.1(14) . . ? C24 C23 C26 119.0(14) . . ? N11 C55 C56 109.4(14) . . ? N11 C55 C54 123.0(19) . . ? C56 C55 C54 127.6(18) . . ? C4 C5 C6 122.4(14) . . ? C4 C5 H5 118.8 . . ? C6 C5 H5 118.8 . . ? C31 C32 N2 108.0(11) . . ? C31 C32 C33 131.1(14) . . ? N2 C32 C33 120.9(13) . . ? C23 C26 W2 172.9(13) . . ? C51 C52 N10 110.7(14) . . ? C51 C52 C53 129.6(15) . . ? N10 C52 C53 119.0(16) . . ? N4 C42 C41 108.7(14) . . ? N4 C42 C43 125.3(16) . . ? C41 C42 C43 126.0(15) . . ? C4 C1 W1 171.6(14) . . ? C17 C16 C15 106.7(10) . . ? C17 C16 H16 126.7 . . ? C15 C16 H16 126.7 . . ? N1 C30 C31 108.0(13) . . ? N1 C30 C29 122.9(13) . . ? C31 C30 C29 129.1(15) . . ? C52 C51 C50 106.8(15) . . ? C52 C51 H51 126.6 . . ? C50 C51 H51 126.6 . . ? C20 C25 C24 124.3(15) . . ? C20 C25 H25 117.9 . . ? C24 C25 H25 117.9 . . ? C47 C46 C45 106.2(15) . . ? C47 C46 H46 126.9 . . ? C45 C46 H46 126.9 . . ? C46 C47 N8 109.3(16) . . ? C46 C47 C48 130.5(15) . . ? N8 C47 C48 120.2(19) . . ? C36 C35 N5 111.2(16) . . ? C36 C35 C34 133(2) . . ? N5 C35 C34 116.3(15) . . ? O4 C28 W2 178.9(12) . . ? C50 C49 H49A 109.5 . . ? C50 C49 H49B 109.5 . . ? H49A C49 H49B 109.5 . . ? C50 C49 H49C 109.5 . . ? H49A C49 H49C 109.5 . . ? H49B C49 H49C 109.5 . . ? N6 C37 C36 106.6(15) . . ? N6 C37 C38 122.7(16) . . ? C36 C37 C38 130.4(18) . . ? N3 C40 C41 109.7(15) . . ? N3 C40 C39 122.1(14) . . ? C41 C40 C39 128.2(14) . . ? N7 C45 C46 109.0(18) . . ? N7 C45 C44 122.3(15) . . ? C46 C45 C44 128.6(16) . . ? O2 C3 W1 176(2) . . ? C37 C38 H38A 109.5 . . ? C37 C38 H38B 109.5 . . ? H38A C38 H38B 109.5 . . ? C37 C38 H38C 109.5 . . ? H38A C38 H38C 109.5 . . ? H38B C38 H38C 109.5 . . ? C25 C24 C23 117.7(15) . . ? C25 C24 H24 121.1 . . ? C23 C24 H24 121.1 . . ? C57 C56 C55 108(2) . . ? C57 C56 H56 125.8 . . ? C55 C56 H56 125.8 . . ? C45 C44 H44A 109.5 . . ? C45 C44 H44B 109.5 . . ? H44A C44 H44B 109.5 . . ? C45 C44 H44C 109.5 . . ? H44A C44 H44C 109.5 . . ? H44B C44 H44C 109.5 . . ? C32 C33 H33A 109.5 . . ? C32 C33 H33B 109.5 . . ? H33A C33 H33B 109.5 . . ? C32 C33 H33C 109.5 . . ? H33A C33 H33C 109.5 . . ? H33B C33 H33C 109.5 . . ? N9 C50 C51 106.9(15) . . ? N9 C50 C49 124.9(13) . . ? C51 C50 C49 128.1(15) . . ? C56 C57 N12 107.2(18) . . ? C56 C57 C58 131(2) . . ? N12 C57 C58 121.9(17) . . ? C42 C41 C40 105.5(13) . . ? C42 C41 H41 127.3 . . ? C40 C41 H41 127.3 . . ? N10 B2 N8 111.8(15) . . ? N10 B2 N12 111.7(12) . . ? N8 B2 N12 109.8(12) . . ? N10 B2 H2 107.8 . . ? N8 B2 H2 107.8 . . ? N12 B2 H2 107.8 . . ? C52 C53 H53A 109.5 . . ? C52 C53 H53B 109.5 . . ? H53A C53 H53B 109.5 . . ? C52 C53 H53C 109.5 . . ? H53A C53 H53C 109.5 . . ? H53B C53 H53C 109.5 . . ? C30 C29 H29A 109.5 . . ? C30 C29 H29B 109.5 . . ? H29A C29 H29B 109.5 . . ? C30 C29 H29C 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? C55 C54 H54A 109.5 . . ? C55 C54 H54B 109.5 . . ? H54A C54 H54B 109.5 . . ? C55 C54 H54C 109.5 . . ? H54A C54 H54C 109.5 . . ? H54B C54 H54C 109.5 . . ? C32 C31 C30 107.6(13) . . ? C32 C31 H31 126.2 . . ? C30 C31 H31 126.2 . . ? C47 C48 H48A 109.5 . . ? C47 C48 H48B 109.5 . . ? H48A C48 H48B 109.5 . . ? C47 C48 H48C 109.5 . . ? H48A C48 H48C 109.5 . . ? H48B C48 H48C 109.5 . . ? N4 B1 N6 110.8(11) . . ? N4 B1 N2 109.4(14) . . ? N6 B1 N2 107.7(12) . . ? N4 B1 H1 109.6 . . ? N6 B1 H1 109.6 . . ? N2 B1 H1 109.6 . . ? C35 C36 C37 108.1(18) . . ? C35 C36 H36 125.9 . . ? C37 C36 H36 125.9 . . ? C40 C39 H39A 109.5 . . ? C40 C39 H39B 109.5 . . ? H39A C39 H39B 109.5 . . ? C40 C39 H39C 109.5 . . ? H39A C39 H39C 109.5 . . ? H39B C39 H39C 109.5 . . ? C42 C43 H43A 109.5 . . ? C42 C43 H43B 109.5 . . ? H43A C43 H43B 109.5 . . ? C42 C43 H43C 109.5 . . ? H43A C43 H43C 109.5 . . ? H43B C43 H43C 109.5 . . ? C35 C34 H34A 109.5 . . ? C35 C34 H34B 109.5 . . ? H34A C34 H34B 109.5 . . ? C35 C34 H34C 109.5 . . ? H34A C34 H34C 109.5 . . ? H34B C34 H34C 109.5 . . ? 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 . . ? O1 C2 W1 176.5(16) . . ? O3 C27 W2 154.0(14) . . ? 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 W2 C27 1.775(14) . ? W2 C26 1.807(13) . ? W2 C28 1.916(13) . ? W2 N9 2.196(9) . ? W2 N11 2.234(13) . ? W2 N7 2.330(10) . ? W1 C1 1.848(15) . ? W1 C3 1.978(13) . ? W1 C2 1.99(2) . ? W1 N3 2.127(12) . ? W1 N5 2.165(14) . ? W1 N1 2.294(10) . ? Zn1 N14 2.018(9) 2_566 ? Zn1 N14 2.018(9) . ? Zn1 N13 2.030(7) . ? Zn1 N13 2.030(7) 2_566 ? N14 C15 1.363(13) . ? N14 C18 1.376(12) . ? N13 C10 1.392(12) . ? N13 C13 1.399(12) . ? N2 N1 1.372(12) . ? N2 C32 1.393(17) . ? N2 B1 1.53(2) . ? C10 C19 1.421(14) 2_566 ? C10 C11 1.424(13) . ? N9 C50 1.347(17) . ? N9 N10 1.396(14) . ? N1 C30 1.356(17) . ? O1 C2 1.14(2) . ? C19 C18 1.388(13) . ? C19 C20 1.468(13) . ? N11 C55 1.313(19) . ? N11 N12 1.407(14) . ? N3 C40 1.371(16) . ? N3 N4 1.424(14) . ? N6 C37 1.357(19) . ? N6 N5 1.420(14) . ? N6 B1 1.52(2) . ? N4 C42 1.301(16) . ? N4 B1 1.485(18) . ? N8 N7 1.355(18) . ? N8 C47 1.384(16) . ? N8 B2 1.52(2) . ? N10 C52 1.362(17) . ? N10 B2 1.47(2) . ? C20 C21 1.353(18) . ? C20 C25 1.36(2) . ? C15 C14 1.420(13) . ? C15 C16 1.432(15) . ? C21 C22 1.401(15) . ? C21 H21 0.9300 . ? C18 C17 1.437(15) . ? N5 C35 1.37(2) . ? C12 C11 1.326(15) . ? C12 C13 1.439(13) . ? C12 H12 0.9300 . ? C14 C13 1.354(14) . ? C14 C7 1.527(14) . ? N7 C45 1.343(19) . ? N12 C57 1.38(2) . ? N12 B2 1.556(19) . ? C7 C8 1.361(19) . ? C7 C6 1.387(18) . ? O2 C3 1.125(15) . ? C8 C9 1.374(17) . ? C8 H8 0.9300 . ? C11 H11 0.9300 . ? C4 C9 1.364(18) . ? C4 C5 1.38(2) . ? C4 C1 1.403(18) . ? C6 C5 1.403(16) . ? C6 H6 0.9300 . ? C17 C16 1.356(14) . ? C17 H17 0.9300 . ? C22 C23 1.37(2) . ? C22 H22 0.9300 . ? C9 H9 0.9300 . ? C23 C24 1.41(2) . ? C23 C26 1.458(16) . ? C55 C56 1.37(3) . ? C55 C54 1.471(17) . ? C5 H5 0.9300 . ? C32 C31 1.367(19) . ? C32 C33 1.507(16) . ? O4 C28 1.190(16) . ? C52 C51 1.33(2) . ? C52 C53 1.57(2) . ? C42 C41 1.39(2) . ? C42 C43 1.50(2) . ? C16 H16 0.9300 . ? C30 C31 1.396(19) . ? C30 C29 1.467(18) . ? C51 C50 1.44(2) . ? C51 H51 0.9300 . ? C25 C24 1.384(17) . ? C25 H25 0.9300 . ? C46 C47 1.36(3) . ? C46 C45 1.37(2) . ? C46 H46 0.9300 . ? C47 C48 1.48(3) . ? C35 C36 1.34(2) . ? C35 C34 1.53(2) . ? C49 C50 1.45(2) . ? C49 H49A 0.9600 . ? C49 H49B 0.9600 . ? C49 H49C 0.9600 . ? C37 C36 1.39(2) . ? C37 C38 1.49(2) . ? C40 C41 1.44(2) . ? C40 C39 1.48(2) . ? C45 C44 1.49(3) . ? C38 H38A 0.9600 . ? C38 H38B 0.9600 . ? C38 H38C 0.9600 . ? C24 H24 0.9300 . ? C56 C57 1.36(2) . ? C56 H56 0.9300 . ? C44 H44A 0.9600 . ? C44 H44B 0.9600 . ? C44 H44C 0.9600 . ? C33 H33A 0.9600 . ? C33 H33B 0.9600 . ? C33 H33C 0.9600 . ? C57 C58 1.53(2) . ? C41 H41 0.9300 . ? B2 H2 1.15(2) . ? C53 H53A 0.9600 . ? C53 H53B 0.9600 . ? C53 H53C 0.9600 . ? C29 H29A 0.9600 . ? C29 H29B 0.9600 . ? C29 H29C 0.9600 . ? C54 H54A 0.9600 . ? C54 H54B 0.9600 . ? C54 H54C 0.9600 . ? C31 H31 0.9300 . ? C48 H48A 0.9600 . ? C48 H48B 0.9600 . ? C48 H48C 0.9600 . ? B1 H1 1.08(14) . ? C36 H36 0.9300 . ? C39 H39A 0.9600 . ? C39 H39B 0.9600 . ? C39 H39C 0.9600 . ? C43 H43A 0.9600 . ? C43 H43B 0.9600 . ? C43 H43C 0.9600 . ? C34 H34A 0.9600 . ? C34 H34B 0.9600 . ? C34 H34C 0.9600 . ? C58 H58A 0.9600 . ? C58 H58B 0.9600 . ? C58 H58C 0.9600 . ? C27 O3 1.232(14) . ? 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 C13 N13 C10 C19 179.2(12) . . . 2_566 ? Zn1 N13 C10 C19 -1.3(18) . . . 2_566 ? C13 N13 C10 C11 1.0(14) . . . . ? Zn1 N13 C10 C11 -179.4(8) . . . . ? C32 N2 N1 C30 -1.1(16) . . . . ? B1 N2 N1 C30 179.8(14) . . . . ? C32 N2 N1 W1 -174.4(9) . . . . ? B1 N2 N1 W1 6.5(16) . . . . ? C40 N3 N4 C42 -0.1(18) . . . . ? W1 N3 N4 C42 -177.4(12) . . . . ? C40 N3 N4 B1 176.1(14) . . . . ? W1 N3 N4 B1 -1.2(18) . . . . ? C50 N9 N10 C52 -2.5(16) . . . . ? W2 N9 N10 C52 172.6(9) . . . . ? C50 N9 N10 B2 177.4(13) . . . . ? W2 N9 N10 B2 -7.6(17) . . . . ? C18 C19 C20 C21 76.2(17) . . . . ? C10 C19 C20 C21 -106.1(15) 2_566 . . . ? C18 C19 C20 C25 -106.7(16) . . . . ? C10 C19 C20 C25 71.0(18) 2_566 . . . ? C18 N14 C15 C14 179.8(12) . . . . ? Zn1 N14 C15 C14 -3.6(19) . . . . ? C18 N14 C15 C16 2.5(15) . . . . ? Zn1 N14 C15 C16 179.1(9) . . . . ? C25 C20 C21 C22 3(2) . . . . ? C19 C20 C21 C22 -179.9(12) . . . . ? C15 N14 C18 C19 180.0(14) . . . . ? Zn1 N14 C18 C19 3(2) . . . . ? C15 N14 C18 C17 -3.9(15) . . . . ? Zn1 N14 C18 C17 179.3(9) . . . . ? C10 C19 C18 N14 -2(2) 2_566 . . . ? C20 C19 C18 N14 175.2(13) . . . . ? C10 C19 C18 C17 -178.1(13) 2_566 . . . ? C20 C19 C18 C17 0(2) . . . . ? C37 N6 N5 C35 -6(2) . . . . ? B1 N6 N5 C35 -177.6(16) . . . . ? C37 N6 N5 W1 178.0(12) . . . . ? B1 N6 N5 W1 6.2(18) . . . . ? N14 C15 C14 C13 2(2) . . . . ? C16 C15 C14 C13 178.7(13) . . . . ? N14 C15 C14 C7 -178.7(12) . . . . ? C16 C15 C14 C7 -2(2) . . . . ? C47 N8 N7 C45 -1.9(17) . . . . ? B2 N8 N7 C45 174.5(14) . . . . ? C47 N8 N7 W2 171.9(10) . . . . ? B2 N8 N7 W2 -11.7(17) . . . . ? C15 C14 C13 N13 1(2) . . . . ? C7 C14 C13 N13 -178.7(12) . . . . ? C15 C14 C13 C12 179.6(13) . . . . ? C7 C14 C13 C12 0(2) . . . . ? C10 N13 C13 C14 178.3(12) . . . . ? Zn1 N13 C13 C14 -1.3(18) . . . . ? C10 N13 C13 C12 -0.8(13) . . . . ? Zn1 N13 C13 C12 179.6(8) . . . . ? C11 C12 C13 C14 -178.7(13) . . . . ? C11 C12 C13 N13 0.4(16) . . . . ? C55 N11 N12 C57 0.6(17) . . . . ? W2 N11 N12 C57 176.1(11) . . . . ? C55 N11 N12 B2 -178.9(13) . . . . ? W2 N11 N12 B2 -3.4(15) . . . . ? C13 C14 C7 C8 -108.5(15) . . . . ? C15 C14 C7 C8 72.0(17) . . . . ? C13 C14 C7 C6 67.3(16) . . . . ? C15 C14 C7 C6 -112.2(13) . . . . ? C6 C7 C8 C9 2(2) . . . . ? C14 C7 C8 C9 177.8(12) . . . . ? C13 C12 C11 C10 0.2(16) . . . . ? N13 C10 C11 C12 -0.7(16) . . . . ? C19 C10 C11 C12 -178.9(13) 2_566 . . . ? C8 C7 C6 C5 -3(2) . . . . ? C14 C7 C6 C5 -178.8(11) . . . . ? N14 C18 C17 C16 4.0(16) . . . . ? C19 C18 C17 C16 -179.6(13) . . . . ? C20 C21 C22 C23 -2(2) . . . . ? C5 C4 C9 C8 5(2) . . . . ? C1 C4 C9 C8 -174.7(14) . . . . ? C7 C8 C9 C4 -3(2) . . . . ? C21 C22 C23 C24 0(2) . . . . ? C21 C22 C23 C26 178.7(13) . . . . ? N12 N11 C55 C56 0.7(18) . . . . ? W2 N11 C55 C56 -174.0(11) . . . . ? N12 N11 C55 C54 -179.2(13) . . . . ? W2 N11 C55 C54 6(2) . . . . ? C9 C4 C5 C6 -6(2) . . . . ? C1 C4 C5 C6 173.7(14) . . . . ? C7 C6 C5 C4 5(2) . . . . ? N1 N2 C32 C31 0.5(18) . . . . ? B1 N2 C32 C31 179.4(15) . . . . ? N1 N2 C32 C33 -179.1(15) . . . . ? B1 N2 C32 C33 0(3) . . . . ? N9 N10 C52 C51 5.7(19) . . . . ? B2 N10 C52 C51 -174.2(17) . . . . ? N9 N10 C52 C53 176.9(12) . . . . ? B2 N10 C52 C53 -3(3) . . . . ? N3 N4 C42 C41 1(2) . . . . ? B1 N4 C42 C41 -174.2(16) . . . . ? N3 N4 C42 C43 -176.4(18) . . . . ? B1 N4 C42 C43 8(3) . . . . ? C18 C17 C16 C15 -2.3(16) . . . . ? N14 C15 C16 C17 -0.1(16) . . . . ? C14 C15 C16 C17 -177.2(13) . . . . ? N2 N1 C30 C31 1.4(18) . . . . ? W1 N1 C30 C31 173.1(11) . . . . ? N2 N1 C30 C29 -178.1(14) . . . . ? W1 N1 C30 C29 -6(2) . . . . ? N10 C52 C51 C50 -6(2) . . . . ? C53 C52 C51 C50 -176.5(15) . . . . ? C21 C20 C25 C24 -3(3) . . . . ? C19 C20 C25 C24 -179.9(16) . . . . ? C45 C46 C47 N8 -3(2) . . . . ? C45 C46 C47 C48 177.3(19) . . . . ? N7 N8 C47 C46 2.9(19) . . . . ? B2 N8 C47 C46 -172.6(16) . . . . ? N7 N8 C47 C48 -177.2(15) . . . . ? B2 N8 C47 C48 7(3) . . . . ? N6 N5 C35 C36 1(3) . . . . ? W1 N5 C35 C36 176.9(16) . . . . ? N6 N5 C35 C34 -179(2) . . . . ? W1 N5 C35 C34 -3(4) . . . . ? N5 N6 C37 C36 8(2) . . . . ? B1 N6 C37 C36 178.3(17) . . . . ? N5 N6 C37 C38 -178.1(18) . . . . ? B1 N6 C37 C38 -8(3) . . . . ? N4 N3 C40 C41 -1.3(17) . . . . ? W1 N3 C40 C41 175.6(12) . . . . ? N4 N3 C40 C39 -178.2(15) . . . . ? W1 N3 C40 C39 -1(2) . . . . ? N8 N7 C45 C46 0(2) . . . . ? W2 N7 C45 C46 -172.3(12) . . . . ? N8 N7 C45 C44 -177.4(17) . . . . ? W2 N7 C45 C44 10(3) . . . . ? C47 C46 C45 N7 2(2) . . . . ? C47 C46 C45 C44 179(2) . . . . ? C20 C25 C24 C23 1(3) . . . . ? C22 C23 C24 C25 0(3) . . . . ? C26 C23 C24 C25 -178.5(15) . . . . ? N11 C55 C56 C57 -2(2) . . . . ? C54 C55 C56 C57 178.2(17) . . . . ? N10 N9 C50 C51 -1.3(17) . . . . ? W2 N9 C50 C51 -175.6(9) . . . . ? N10 N9 C50 C49 -177.2(15) . . . . ? W2 N9 C50 C49 8(2) . . . . ? C52 C51 C50 N9 4.7(19) . . . . ? C52 C51 C50 C49 -179.5(17) . . . . ? C55 C56 C57 N12 2(2) . . . . ? C55 C56 C57 C58 -180(2) . . . . ? N11 N12 C57 C56 -2(2) . . . . ? B2 N12 C57 C56 177.7(16) . . . . ? N11 N12 C57 C58 -179.8(18) . . . . ? B2 N12 C57 C58 0(3) . . . . ? N4 C42 C41 C40 -2(2) . . . . ? C43 C42 C41 C40 175.7(19) . . . . ? N3 C40 C41 C42 2(2) . . . . ? C39 C40 C41 C42 178.8(18) . . . . ? C52 N10 B2 N8 -113.2(19) . . . . ? N9 N10 B2 N8 67.0(14) . . . . ? C52 N10 B2 N12 123.4(17) . . . . ? N9 N10 B2 N12 -56(2) . . . . ? N7 N8 B2 N10 -53.8(16) . . . . ? C47 N8 B2 N10 121.3(18) . . . . ? N7 N8 B2 N12 70.8(18) . . . . ? C47 N8 B2 N12 -114.2(17) . . . . ? C57 N12 B2 N10 -116(2) . . . . ? N11 N12 B2 N10 62.9(18) . . . . ? C57 N12 B2 N8 119(2) . . . . ? N11 N12 B2 N8 -61.7(16) . . . . ? N2 C32 C31 C30 0(2) . . . . ? C33 C32 C31 C30 179.9(18) . . . . ? N1 C30 C31 C32 -1(2) . . . . ? C29 C30 C31 C32 178.3(17) . . . . ? C42 N4 B1 N6 117.6(18) . . . . ? N3 N4 B1 N6 -57.9(18) . . . . ? C42 N4 B1 N2 -123.7(17) . . . . ? N3 N4 B1 N2 60.8(16) . . . . ? C37 N6 B1 N4 -114.9(19) . . . . ? N5 N6 B1 N4 54.9(18) . . . . ? C37 N6 B1 N2 125.4(18) . . . . ? N5 N6 B1 N2 -64.9(15) . . . . ? N1 N2 B1 N4 -64.0(17) . . . . ? C32 N2 B1 N4 117.2(15) . . . . ? N1 N2 B1 N6 56.6(16) . . . . ? C32 N2 B1 N6 -122.3(15) . . . . ? N5 C35 C36 C37 3(3) . . . . ? C34 C35 C36 C37 -177(3) . . . . ? N6 C37 C36 C35 -7(3) . . . . ? C38 C37 C36 C35 180(2) . . . . ? C26 W2 C27 O3 48(3) . . . . ? C28 W2 C27 O3 133(3) . . . . ? N9 W2 C27 O3 -55(3) . . . . ? N11 W2 C27 O3 -153(2) . . . . ? N7 W2 C27 O3 -135(3) . . . . ? loop_ _smtbx_masks_void_nr _smtbx_masks_void_average_x _smtbx_masks_void_average_y _smtbx_masks_void_average_z _smtbx_masks_void_volume _smtbx_masks_void_count_electrons _smtbx_masks_void_content 1 0.093 -0.129 -0.093 1628.4 337.3 ?