#------------------------------------------------------------------------------ #$Date: 2019-05-22 04:18:59 +0300 (Wed, 22 May 2019) $ #$Revision: 215382 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/00/7700041.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_7700041 loop_ _publ_author_name 'Gheorghe, Andreea' 'Imaz, Inhar' 'van der Vlugt, Jarl Ivar' 'Maspoch, Daniel' 'Tanase, Stefania' _publ_section_title ; Tuning the supramolecular isomerism of MOF-74 by controlling the synthesis conditions ; _journal_name_full 'Dalton Transactions' _journal_paper_doi 10.1039/C9DT01572H _journal_year 2019 _chemical_formula_moiety 'C39 H33 N3 O21 Zn6, C5 H9 N O' _chemical_formula_sum 'C44 H42 N4 O22 Zn6' _chemical_formula_weight 1371.16 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall -P2yab _space_group_name_H-M_alt 'P 1 21/a 1' _symmetry_space_group_name_Hall '-P 2yab' _symmetry_space_group_name_H-M 'P 1 21/a 1' _atom_sites_solution_hydrogens mixed _audit_creation_method SHELXL-2018/1 _audit_update_record ; 2019-05-08 deposited with the CCDC. 2019-05-20 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 113.39(5) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 14.030(4) _cell_length_b 23.660(4) _cell_length_c 15.820(4) _cell_measurement_reflns_used 1820 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 30 _cell_measurement_theta_min 1 _cell_volume 4820(3) _computing_cell_refinement 'xds (kabsch, 2010)' _computing_data_collection MxCube _computing_data_reduction 'xds (kabsch, 2010)' _computing_structure_refinement 'SHELXL-2018/1 (Sheldrick, 2018)' _computing_structure_solution 'SHELXT2018/1 (Sheldrick, 2018)' _diffrn_ambient_temperature 100(2) _diffrn_measured_fraction_theta_full 0.930 _diffrn_measured_fraction_theta_max 0.930 _diffrn_measurement_device_type 'PILATUS DECTRIS' _diffrn_measurement_method 'profile data from fi/scans' _diffrn_radiation_type synchrotron _diffrn_radiation_wavelength 0.72656 _diffrn_reflns_av_R_equivalents 0.0806 _diffrn_reflns_av_unetI/netI 0.0446 _diffrn_reflns_Laue_measured_fraction_full 0.930 _diffrn_reflns_Laue_measured_fraction_max 0.930 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_k_max 28 _diffrn_reflns_limit_k_min -28 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_number 54775 _diffrn_reflns_point_group_measured_fraction_full 0.930 _diffrn_reflns_point_group_measured_fraction_max 0.930 _diffrn_reflns_theta_full 25.624 _diffrn_reflns_theta_max 25.624 _diffrn_reflns_theta_min 2.270 _diffrn_source synchrotron _exptl_absorpt_coefficient_mu 3.212 _exptl_crystal_colour brown _exptl_crystal_density_diffrn 1.890 _exptl_crystal_description rod _exptl_crystal_F_000 2460 _exptl_crystal_size_max 0.03 _exptl_crystal_size_mid 0.01 _exptl_crystal_size_min 0.01 _refine_diff_density_max 0.659 _refine_diff_density_min -0.692 _refine_diff_density_rms 0.100 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.020 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 739 _refine_ls_number_reflns 7914 _refine_ls_number_restraints 9 _refine_ls_restrained_S_all 1.076 _refine_ls_R_factor_all 0.0415 _refine_ls_R_factor_gt 0.0362 _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^)+(0.0529P)^2^+7.0440P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0946 _refine_ls_wR_factor_ref 0.0982 _reflns_Friedel_coverage 0.000 _reflns_number_gt 7018 _reflns_number_total 7914 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c9dt01572h2.cif _cod_data_source_block hims74 _cod_database_code 7700041 _shelx_shelxl_version_number 2018/1 _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 import01 shelx.res created by SHELXL-2018/1 at 18:08:23 on 07-May-2019 CELL 0.72656 14.0300 23.6600 15.8200 90.000 113.390 90.000 ZERR 17.00 0.0050 0.0050 0.0050 0.000 0.050 0.000 LATT 1 SYMM 1/2 - X, 1/2 + Y, - Z SFAC C H O ZN N UNIT 172 0 100 20 0 MERG 2 EXYZ C3N C3K EADP C3N C3K EADP C1J C1P EADP C3O C1O C2O DFIX 2.200 0.020 C6L C3Y SHEL 0.84 10 DFIX 0.700 0.020 C7L C11S EADP C6L C11L DFIX 1.500 0.020 C43K C6L DFIX 1.500 0.020 C11L C3X DFIX 1.500 0.020 N7S C3X DFIX 2.200 0.020 C3X C7L DANG 2.700 0.040 C6L C43K C6L O1T DFIX 1.400 C43K C6L DFIX 1.400 0.020 C11L C6L DFIX 1.400 0.020 C6L C11L EADP O1T C43K EADP N7S C7L FMAP 2 PLAN 60 ACTA L.S. 20 WGHT 0.052900 7.044000 FVAR 0.49747 ZN1 4 0.010902 0.574315 0.253025 11.00000 0.02176 0.01060 = 0.01481 0.00016 0.01209 -0.00020 ZN2 4 -0.159031 0.298286 0.035686 11.00000 0.01556 0.01700 = 0.01140 0.00015 0.00714 -0.00404 ZN3 4 0.153400 0.295016 0.467119 11.00000 0.01580 0.01677 = 0.01072 0.00019 0.00635 0.00391 ZN4 4 -0.327354 0.208731 -0.011809 11.00000 0.02169 0.02266 = 0.01377 -0.00362 0.01169 -0.00646 ZN5 4 -0.041648 0.449293 0.245501 11.00000 0.02987 0.01535 = 0.01382 0.00004 0.01229 -0.00144 O2 3 -0.150224 0.373922 -0.008434 11.00000 0.03030 0.01942 = 0.01410 -0.00246 0.01001 -0.00814 O3 3 0.137318 0.373523 0.490224 11.00000 0.02737 0.02083 = 0.01906 0.00077 0.00830 0.00804 O4 3 0.034617 0.512510 0.340882 11.00000 0.03218 0.01424 = 0.01296 0.00065 0.01404 0.00062 O5 3 -0.105216 0.619972 0.250105 11.00000 0.03405 0.01576 = 0.01898 0.00558 0.01734 0.00919 O6 3 0.123124 0.621486 0.251591 11.00000 0.02938 0.01763 = 0.02146 -0.00690 0.01520 -0.00942 O7 3 0.021820 0.264355 0.384749 11.00000 0.01577 0.03741 = 0.01725 -0.00474 0.00982 -0.00337 O8 3 -0.268302 0.277011 0.076948 11.00000 0.01859 0.02548 = 0.01036 -0.00044 0.00836 -0.00712 O9 3 -0.025677 0.268121 0.118108 11.00000 0.01509 0.03332 = 0.01769 0.00403 0.01130 0.00177 O10 3 -0.449618 0.213667 0.022872 11.00000 0.01846 0.04191 = 0.01438 -0.00670 0.00980 -0.00671 O11 3 0.264142 0.272337 0.429062 11.00000 0.02091 0.03620 = 0.00983 0.00108 0.00859 0.00886 O12 3 -0.021280 0.510783 0.165580 11.00000 0.03747 0.01547 = 0.01453 -0.00277 0.01736 -0.00530 O13 3 -0.262298 0.747705 0.066949 11.00000 0.03271 0.02915 = 0.01063 0.00588 0.01410 0.01482 O14 3 0.263745 0.753009 0.424080 11.00000 0.03270 0.03439 = 0.01084 -0.00845 0.01442 -0.01876 O15 3 -0.082471 0.397532 0.137896 11.00000 0.04619 0.01934 = 0.01545 -0.00014 0.01672 -0.00934 O16 3 -0.046624 0.287183 0.484447 11.00000 0.02032 0.04558 = 0.01371 -0.01048 0.01034 -0.01117 O17 3 0.111653 0.671108 0.365099 11.00000 0.05023 0.03521 = 0.02507 -0.01234 0.02980 -0.02549 O18 3 0.042146 0.394686 0.344399 11.00000 0.04200 0.01919 = 0.01486 0.00129 0.01428 0.00814 O19 3 -0.107814 0.664804 0.127529 11.00000 0.03318 0.02994 = 0.02268 0.00897 0.02088 0.01637 O20 3 -0.225980 0.154624 0.079113 11.00000 0.04136 0.03497 = 0.02923 0.00473 0.01635 0.00841 O21 3 -0.178962 0.465358 0.252960 11.00000 0.03226 0.05735 = 0.03101 -0.00078 0.01831 0.00408 C92 1 0.038194 0.546837 0.055532 11.00000 0.02490 0.01507 = 0.01246 -0.00082 0.01003 -0.00099 C31 1 -0.190989 0.706512 0.307656 11.00000 0.02353 0.02003 = 0.01626 0.00666 0.01138 0.00952 AFIX 43 H31 2 -0.151934 0.679063 0.348973 11.00000 -1.20000 AFIX 0 C91 1 -0.019326 0.551492 0.454568 11.00000 0.02536 0.01313 = 0.01725 0.00260 0.01126 0.00278 AFIX 43 H91 2 -0.032813 0.586265 0.424706 11.00000 -1.20000 AFIX 0 C1 1 0.054262 0.270897 0.100187 11.00000 0.01964 0.01959 = 0.01410 -0.00376 0.00933 0.00135 C2 1 -0.133675 0.661264 0.194998 11.00000 0.01743 0.01765 = 0.01768 0.00098 0.00955 0.00313 C3 1 0.141361 0.666251 0.299875 11.00000 0.02385 0.01965 = 0.01848 -0.00044 0.01126 -0.00664 C4 1 0.074509 0.405077 0.429795 11.00000 0.02449 0.01440 = 0.01808 -0.00114 0.01255 -0.00089 C5 1 -0.011454 0.504940 0.085079 11.00000 0.02504 0.01762 = 0.01142 -0.00316 0.01125 -0.00134 C6 1 -0.260133 0.266082 0.163015 11.00000 0.01926 0.01859 = 0.00876 0.00102 0.00870 0.00038 C7 1 0.255686 0.259174 0.343209 11.00000 0.02256 0.02109 = 0.01136 0.00000 0.01312 0.00193 C8 1 0.198300 0.711998 0.273431 11.00000 0.02171 0.01792 = 0.01513 -0.00364 0.01020 -0.00602 C9 1 -0.195809 0.705926 0.217752 11.00000 0.02119 0.01565 = 0.01313 0.00176 0.01036 0.00448 C10 1 0.341030 0.238158 0.328203 11.00000 0.01559 0.02267 = 0.01495 0.00184 0.00825 0.00209 C11 1 -0.050177 0.457467 0.028017 11.00000 0.02475 0.01239 = 0.01551 0.00254 0.01215 -0.00040 C12 1 0.192703 0.712951 0.183834 11.00000 0.02730 0.01957 = 0.01480 -0.00633 0.01326 -0.00882 C14 1 -0.055924 0.271789 0.404679 11.00000 0.01933 0.02057 = 0.01587 -0.00044 0.00829 -0.00402 C15 1 -0.168261 0.274760 0.239134 11.00000 0.01995 0.02280 = 0.01611 -0.00161 0.01122 -0.00410 C16 1 0.154888 0.256261 0.178108 11.00000 0.01358 0.02136 = 0.01331 0.00229 0.00805 0.00192 N2S 5 -0.140693 0.123097 0.225335 11.00000 0.03705 0.03683 = 0.03377 0.00406 0.01277 0.00098 C18 1 -0.254984 0.746627 0.153841 11.00000 0.02307 0.02126 = 0.01384 0.00273 0.01024 0.00407 C19 1 0.163534 0.267675 0.267045 11.00000 0.01521 0.02824 = 0.01664 0.00188 0.00904 0.00506 AFIX 43 H19 2 0.105979 0.281389 0.275771 11.00000 -1.20000 AFIX 0 C20 1 0.017335 0.507196 0.418057 11.00000 0.02312 0.01574 = 0.00817 0.00168 0.00730 -0.00025 C22 1 0.257013 0.752983 0.337212 11.00000 0.02069 0.02343 = 0.01500 -0.00305 0.01003 -0.00524 N3S 5 -0.267125 0.492862 0.339091 11.00000 0.03180 0.05210 = 0.04272 -0.00595 0.01982 -0.00361 C24 1 0.036172 0.455146 0.465422 11.00000 0.02143 0.01151 = 0.01814 0.00018 0.00937 0.00157 C25 1 -0.097877 0.407629 0.055199 11.00000 0.02345 0.01655 = 0.01957 0.00002 0.01269 -0.00274 C28 1 -0.284835 0.550257 0.309108 11.00000 0.03991 0.03953 = 0.05944 -0.00087 0.01190 0.00295 AFIX 33 H28A 2 -0.322509 0.569179 0.339903 11.00000 -1.50000 H28B 2 -0.219431 0.568848 0.323470 11.00000 -1.50000 H28C 2 -0.324478 0.551347 0.243785 11.00000 -1.50000 AFIX 0 C29 1 -0.218018 0.456085 0.310055 11.00000 0.02444 0.04924 = 0.02889 -0.00552 0.01019 -0.00362 C32 1 -0.223808 0.127691 0.147914 11.00000 0.03355 0.02559 = 0.03314 -0.00214 0.01560 0.00379 C34 1 -0.311409 0.470751 0.401309 11.00000 0.05367 0.07942 = 0.04972 -0.00264 0.03709 -0.00480 AFIX 23 H34A 2 -0.386599 0.469292 0.371849 11.00000 -1.20000 H34B 2 -0.290993 0.493367 0.456863 11.00000 -1.20000 AFIX 0 C37 1 -0.311172 0.094852 0.155258 11.00000 0.04489 0.03430 = 0.07325 0.00750 0.02755 -0.00121 AFIX 23 H37A 2 -0.368820 0.119575 0.148762 11.00000 -1.20000 H37B 2 -0.335331 0.065927 0.108004 11.00000 -1.20000 AFIX 0 C42 1 -0.040510 0.149164 0.243052 11.00000 0.03376 0.04130 = 0.06349 -0.00924 0.00801 -0.00093 AFIX 33 H42A 2 0.007555 0.139686 0.304143 11.00000 -1.50000 H42B 2 -0.014508 0.135521 0.199121 11.00000 -1.50000 H42C 2 -0.048550 0.189463 0.237570 11.00000 -1.50000 AFIX 0 C1S 1 -0.155975 0.087980 0.293897 11.00000 0.07162 0.06032 = 0.04995 0.02791 0.02623 0.01245 AFIX 23 H1S1 2 -0.144442 0.109455 0.349337 11.00000 -1.20000 H1S2 2 -0.109069 0.055904 0.309746 11.00000 -1.20000 AFIX 0 C2S 1 -0.267142 0.068778 0.248892 11.00000 0.06870 0.11938 = 0.09550 0.05369 0.03459 -0.01517 AFIX 23 H2S1 2 -0.270602 0.027888 0.244243 11.00000 -1.20000 H2S2 2 -0.305781 0.081007 0.284642 11.00000 -1.20000 AFIX 0 C20S 1 -0.220925 0.398568 0.351976 11.00000 0.04890 0.04118 = 0.06225 0.00039 0.02003 -0.00197 AFIX 23 H20A 2 -0.265401 0.372660 0.305536 11.00000 -1.20000 H20B 2 -0.151801 0.382462 0.379989 11.00000 -1.20000 AFIX 0 C21S 1 -0.263543 0.410087 0.422732 11.00000 0.06259 0.07951 = 0.06521 0.01915 0.03090 -0.01115 AFIX 23 H21A 2 -0.208868 0.408577 0.484098 11.00000 -1.20000 H21B 2 -0.316361 0.382524 0.418688 11.00000 -1.20000 AFIX 0 ZN6 4 0.134817 0.737346 0.449844 11.00000 0.02303 0.02810 = 0.01209 -0.00396 0.01001 -0.00908 PART 1 C1P 1 -0.007877 0.830524 0.333101 10.60000 0.03540 O1N 3 0.048126 0.789522 0.353287 10.60000 0.04732 0.04537 = 0.02839 0.00381 0.01501 0.00788 N1N 5 -0.053477 0.861519 0.276818 10.60000 0.04718 0.05047 = 0.06073 0.02721 0.01158 -0.00141 C2N 1 -0.118845 0.907608 0.287484 10.60000 0.05445 0.04291 = 0.13967 0.03136 0.03179 0.01198 AFIX 23 H2N1 2 -0.191833 0.901329 0.249885 10.60000 -1.20000 H2N2 2 -0.098093 0.944098 0.272522 10.60000 -1.20000 AFIX 0 C4N 1 -0.031532 0.854705 0.428363 10.60000 0.06435 0.06062 = 0.06231 -0.00372 0.03372 0.00216 AFIX 23 H4N1 2 -0.067356 0.826315 0.449013 10.60000 -1.20000 H4N2 2 0.032644 0.864917 0.479196 10.60000 -1.20000 AFIX 0 C3N 1 -0.094846 0.902511 0.392694 10.60000 0.09947 0.11160 = 0.14603 -0.03988 0.05169 0.02832 AFIX 23 H3N1 2 -0.059452 0.936261 0.424695 10.60000 -1.20000 H3N2 2 -0.159096 0.898665 0.401558 10.60000 -1.20000 AFIX 0 C6N 1 -0.050902 0.847788 0.188429 10.60000 0.09147 0.05932 = 0.05763 0.01774 0.03242 -0.01647 AFIX 33 H6N1 2 -0.090511 0.875231 0.143527 10.60000 -1.50000 H6N2 2 0.019681 0.848120 0.193753 10.60000 -1.50000 H6N3 2 -0.080172 0.810921 0.169484 10.60000 -1.50000 AFIX 0 PART 2 C1J 1 -0.009859 0.833233 0.358105 10.40000 0.03540 C3O 1 -0.003930 0.820191 0.236757 10.40000 0.06215 0.04835 = 0.07934 0.02710 0.01994 0.00050 AFIX 23 H3O1 2 0.066751 0.823263 0.240944 10.40000 -1.20000 H3O2 2 -0.030916 0.783132 0.212934 10.40000 -1.20000 AFIX 0 N4O 5 -0.072897 0.873892 0.319511 10.40000 0.03549 0.04693 = 0.08959 0.01424 0.01060 -0.00216 C1O 1 -0.119415 0.897766 0.227666 10.40000 0.06215 0.04835 = 0.07934 0.02710 0.01994 0.00050 AFIX 23 H1O1 2 -0.104016 0.937767 0.228256 10.40000 -1.20000 H1O2 2 -0.194130 0.892550 0.201336 10.40000 -1.20000 AFIX 0 C2O 1 -0.070948 0.865937 0.177030 10.40000 0.06215 0.04835 = 0.07934 0.02710 0.01994 0.00050 AFIX 23 H2O1 2 -0.029066 0.891033 0.157299 10.40000 -1.20000 H2O2 2 -0.124066 0.849369 0.122607 10.40000 -1.20000 AFIX 0 C3K 1 -0.094846 0.902511 0.392694 10.40000 0.09947 0.11160 = 0.14603 -0.03988 0.05169 0.02832 AFIX 33 H3K1 2 -0.141916 0.933325 0.366598 10.40000 -1.50000 H3K2 2 -0.125640 0.876111 0.420520 10.40000 -1.50000 H3K3 2 -0.031264 0.916719 0.438581 10.40000 -1.50000 AFIX 0 O1O 3 0.039575 0.806439 0.400177 10.40000 0.04544 0.04727 = 0.06088 0.01478 0.00311 0.00312 PART 1 C36 1 1.058106 0.104680 0.075327 10.70000 0.08219 AFIX 137 H36A 2 1.105289 0.091870 0.134838 10.70000 -1.50000 H36B 2 1.041609 0.143736 0.079012 10.70000 -1.50000 H36C 2 1.089887 0.100533 0.031975 10.70000 -1.50000 AFIX 0 N1S 5 0.962349 0.070802 0.044905 10.70000 0.04078 0.05311 = 0.04736 -0.01313 0.01131 0.00567 C11S 1 0.834673 0.006338 0.043184 10.70000 0.06890 0.05032 = 0.04946 -0.00636 0.01674 0.00655 AFIX 23 H11A 2 0.790852 0.009552 0.077395 10.70000 -1.20000 H11B 2 0.839345 -0.033207 0.029106 10.70000 -1.20000 AFIX 0 C12S 1 0.789209 0.041609 -0.046782 10.70000 0.07851 0.06647 = 0.04165 -0.01252 -0.02122 0.01473 AFIX 23 H12A 2 0.767503 0.017287 -0.100513 10.70000 -1.20000 H12B 2 0.730155 0.063774 -0.048862 10.70000 -1.20000 AFIX 0 O1M 3 1.001539 0.016953 0.167216 10.70000 0.12825 0.09812 = 0.06010 0.03305 0.02506 0.05226 C43 1 0.939364 0.029530 0.097568 10.70000 0.04529 0.04795 = 0.04358 -0.01113 0.00425 0.01961 C3Y 1 0.877542 0.079454 -0.042678 10.70000 0.08677 0.08115 = 0.03710 0.00547 0.02078 0.03344 AFIX 23 H3Y1 2 0.898939 0.070203 -0.092283 10.70000 -1.20000 H3Y2 2 0.855719 0.118685 -0.049174 10.70000 -1.20000 AFIX 0 PART 2 N7S 5 0.898050 0.051119 0.019909 10.30000 0.08739 C6L 1 1.051491 0.085052 0.088631 10.30000 0.10950 AFIX 23 H6L1 2 1.083617 0.105188 0.146511 10.30000 -1.20000 H6L2 2 1.105602 0.065427 0.076729 10.30000 -1.20000 AFIX 0 C7L 1 0.809916 0.024879 -0.013892 10.30000 0.08739 AFIX 137 H7L1 2 0.821780 -0.015172 -0.008657 10.30000 -1.50000 H7L2 2 0.773999 0.034827 -0.077590 10.30000 -1.50000 H7L3 2 0.768601 0.035522 0.019501 10.30000 -1.50000 AFIX 0 C11L 1 1.000801 0.123859 0.016741 10.30000 0.10950 AFIX 23 H11C 2 1.042851 0.131399 -0.018062 10.30000 -1.20000 H11D 2 0.988053 0.159245 0.041423 10.30000 -1.20000 AFIX 0 O1T 3 0.993103 0.013604 0.183276 10.30000 0.05461 C43K 1 0.969495 0.040374 0.095610 10.30000 0.05461 C3X 1 0.898560 0.095994 -0.044345 10.30000 0.09542 AFIX 23 H3X1 2 0.839969 0.121457 -0.059077 10.30000 -1.20000 H3X2 2 0.900581 0.080891 -0.100612 10.30000 -1.20000 AFIX 0 PART 0 H15 2 9.894200 10.290000 10.225600 11.00000 10.05000 H92 2 10.066000 10.584394 10.094100 11.00000 10.05000 H12 2 10.148705 10.681911 10.143909 11.00000 0.02389 HKLF 4 REM import01 REM R1 = 0.0362 for 7018 Fo > 4sig(Fo) and 0.0415 for all 7914 data REM 739 parameters refined using 9 restraints END WGHT 0.0524 7.2270 REM Highest difference peak 0.659, deepest hole -0.692, 1-sigma level 0.100 Q1 1 -0.3812 0.2406 -0.0448 11.00000 0.05 0.66 Q2 1 -0.2540 0.4470 0.3582 11.00000 0.05 0.66 Q3 1 0.0539 0.4394 0.2654 11.00000 0.05 0.63 Q4 1 -0.2429 0.5519 0.2655 11.00000 0.05 0.48 Q5 1 0.0629 0.5994 0.3052 11.00000 0.05 0.46 Q6 1 0.0267 0.1117 0.2599 11.00000 0.05 0.43 Q7 1 0.2948 0.2616 0.4606 11.00000 0.05 0.42 Q8 1 -0.3697 0.5532 0.2651 11.00000 0.05 0.41 Q9 1 -0.3354 0.5392 0.3414 11.00000 0.05 0.39 Q10 1 -0.3613 0.5568 0.4182 11.00000 0.05 0.39 Q11 1 -0.0455 0.3008 0.1057 11.00000 0.05 0.37 Q12 1 0.0073 0.4778 0.4381 11.00000 0.05 0.35 Q13 1 0.1863 0.3893 0.4858 11.00000 0.05 0.35 Q14 1 -0.0582 0.1731 0.1698 11.00000 0.05 0.35 Q15 1 -0.0969 0.2271 0.4822 11.00000 0.05 0.34 Q16 1 0.0374 0.8079 0.1925 11.00000 0.05 0.34 Q17 1 -0.2563 0.5813 0.3713 11.00000 0.05 0.33 Q18 1 -0.2267 0.7971 0.0268 11.00000 0.05 0.33 Q19 1 -0.1757 0.6785 0.1907 11.00000 0.05 0.33 Q20 1 -0.1689 0.6687 0.0900 11.00000 0.05 0.32 Q21 1 -0.2160 0.2984 0.0922 11.00000 0.05 0.32 Q22 1 0.2271 0.6438 0.2727 11.00000 0.05 0.32 Q23 1 0.1346 0.4207 0.3606 11.00000 0.05 0.32 Q24 1 -0.1965 0.7804 0.1058 11.00000 0.05 0.32 Q25 1 0.0307 0.3051 0.4052 11.00000 0.05 0.32 Q26 1 -0.0466 0.4911 0.3064 11.00000 0.05 0.31 Q27 1 -0.1450 0.7329 0.1180 11.00000 0.05 0.31 Q28 1 -0.3569 0.5273 0.4558 11.00000 0.05 0.31 Q29 1 -0.1605 0.4292 0.2727 11.00000 0.05 0.31 Q30 1 -0.0234 0.1778 0.3006 11.00000 0.05 0.31 Q31 1 -0.0172 0.8178 0.1666 11.00000 0.05 0.30 Q32 1 -0.0656 0.3726 0.4475 11.00000 0.05 0.30 Q33 1 -0.2979 0.7243 0.0674 11.00000 0.05 0.30 Q34 1 0.2400 0.2286 0.4875 11.00000 0.05 0.30 Q35 1 -0.3423 0.1505 -0.0041 11.00000 0.05 0.30 Q36 1 0.1207 0.2683 0.1472 11.00000 0.05 0.30 Q37 1 -0.1965 0.7499 0.0703 11.00000 0.05 0.30 Q38 1 -0.2778 0.0385 0.0879 11.00000 0.05 0.29 Q39 1 -0.2960 0.7582 0.0398 11.00000 0.05 0.29 Q40 1 0.1249 0.3111 0.1864 11.00000 0.05 0.29 Q41 1 0.2948 0.7063 0.4213 11.00000 0.05 0.28 Q42 1 0.0000 0.5000 0.0000 10.50000 0.05 0.28 Q43 1 0.1140 0.3890 0.3102 11.00000 0.05 0.28 Q44 1 0.1482 0.5498 0.0785 11.00000 0.05 0.28 Q45 1 0.0014 0.6811 0.1146 11.00000 0.05 0.28 Q46 1 -0.0789 0.5886 0.1805 11.00000 0.05 0.28 Q47 1 0.6725 -0.0305 -0.0957 11.00000 0.05 0.28 Q48 1 0.1134 0.9066 0.5276 11.00000 0.05 0.28 Q49 1 -0.1956 0.2533 0.0672 11.00000 0.05 0.28 Q50 1 0.0154 0.3323 0.0874 11.00000 0.05 0.27 Q51 1 0.7388 0.0735 -0.1257 11.00000 0.05 0.27 Q52 1 -0.3990 0.0923 0.1050 11.00000 0.05 0.27 Q53 1 -0.2328 0.1011 0.2082 11.00000 0.05 0.27 Q54 1 -0.1389 0.3521 -0.0126 11.00000 0.05 0.27 Q55 1 -0.1380 0.1224 0.0828 11.00000 0.05 0.27 Q56 1 0.0367 0.4793 0.2997 11.00000 0.05 0.27 Q57 1 0.2253 0.2678 0.4337 11.00000 0.05 0.27 Q58 1 -0.0299 0.5718 0.1438 11.00000 0.05 0.27 Q59 1 0.2550 0.2956 0.4172 11.00000 0.05 0.27 Q60 1 0.2584 0.2703 0.3903 11.00000 0.05 0.27 ; _shelx_res_checksum 76574 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z' '-x, -y, -z' 'x-1/2, -y-1/2, z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Zn1 Zn 0.01090(3) 0.57431(2) 0.25303(3) 0.01421(11) Uani 1 1 d . . . . . Zn2 Zn -0.15903(3) 0.29829(2) 0.03569(3) 0.01409(11) Uani 1 1 d . . . . . Zn3 Zn 0.15340(3) 0.29502(2) 0.46712(3) 0.01409(11) Uani 1 1 d . . . . . Zn4 Zn -0.32735(3) 0.20873(2) -0.01181(3) 0.01791(11) Uani 1 1 d . . . . . Zn5 Zn -0.04165(3) 0.44929(2) 0.24550(3) 0.01855(11) Uani 1 1 d . . . . . O2 O -0.1502(2) 0.37392(10) -0.00843(18) 0.0209(6) Uani 1 1 d . . . . . O3 O 0.1373(2) 0.37352(10) 0.49022(18) 0.0227(6) Uani 1 1 d . . . . . O4 O 0.0346(2) 0.51251(9) 0.34088(17) 0.0182(5) Uani 1 1 d . . . . . O5 O -0.1052(2) 0.61997(10) 0.25010(18) 0.0208(6) Uani 1 1 d . . . . . O6 O 0.1231(2) 0.62149(10) 0.25159(18) 0.0212(6) Uani 1 1 d . . . . . O7 O 0.02182(19) 0.26436(11) 0.38475(18) 0.0225(6) Uani 1 1 d . . . . . O8 O -0.26830(18) 0.27701(10) 0.07695(17) 0.0173(5) Uani 1 1 d . . . . . O9 O -0.02568(19) 0.26812(11) 0.11811(18) 0.0205(6) Uani 1 1 d . . . . . O10 O -0.4496(2) 0.21367(12) 0.02287(18) 0.0239(6) Uani 1 1 d . . . . . O11 O 0.26414(19) 0.27234(11) 0.42906(17) 0.0215(6) Uani 1 1 d . . . . . O12 O -0.0213(2) 0.51078(10) 0.16558(18) 0.0203(6) Uani 1 1 d . . . . . O13 O -0.2623(2) 0.74770(11) 0.06695(18) 0.0224(6) Uani 1 1 d . . . . . O14 O 0.2637(2) 0.75301(11) 0.42408(18) 0.0242(6) Uani 1 1 d . . . . . O15 O -0.0825(2) 0.39753(10) 0.13790(19) 0.0256(6) Uani 1 1 d . . . . . O16 O -0.0466(2) 0.28718(12) 0.48445(19) 0.0254(6) Uani 1 1 d . . . . . O17 O 0.1117(2) 0.67111(12) 0.3651(2) 0.0322(7) Uani 1 1 d . . . . . O18 O 0.0421(2) 0.39469(10) 0.34440(18) 0.0244(6) Uani 1 1 d . . . . . O19 O -0.1078(2) 0.66480(11) 0.12753(19) 0.0255(6) Uani 1 1 d . . . . . O20 O -0.2260(2) 0.15462(12) 0.0791(2) 0.0345(7) Uani 1 1 d . . . . . O21 O -0.1790(2) 0.46536(14) 0.2530(2) 0.0384(7) Uani 1 1 d . . . . . C92 C 0.0382(3) 0.54684(14) 0.0555(3) 0.0167(7) Uani 1 1 d . . . . . C31 C -0.1910(3) 0.70651(14) 0.3077(3) 0.0188(8) Uani 1 1 d . . . . . H31 H -0.151934 0.679063 0.348973 0.023 Uiso 1 1 calc R U . . . C91 C -0.0193(3) 0.55149(14) 0.4546(3) 0.0177(7) Uani 1 1 d . . . . . H91 H -0.032813 0.586265 0.424706 0.021 Uiso 1 1 calc R U . . . C1 C 0.0543(3) 0.27090(14) 0.1002(3) 0.0170(7) Uani 1 1 d . . . . . C2 C -0.1337(3) 0.66126(14) 0.1950(3) 0.0168(7) Uani 1 1 d . . . . . C3 C 0.1414(3) 0.66625(15) 0.2999(3) 0.0198(8) Uani 1 1 d . . . . . C4 C 0.0745(3) 0.40508(14) 0.4298(3) 0.0177(8) Uani 1 1 d . . . . . C5 C -0.0115(3) 0.50494(14) 0.0851(3) 0.0168(7) Uani 1 1 d . . . . . C6 C -0.2601(3) 0.26608(14) 0.1630(2) 0.0145(7) Uani 1 1 d . . . . . C7 C 0.2557(3) 0.25917(14) 0.3432(3) 0.0163(7) Uani 1 1 d . . . . . C8 C 0.1983(3) 0.71200(14) 0.2734(3) 0.0173(8) Uani 1 1 d . . . . . C9 C -0.1958(3) 0.70593(14) 0.2178(3) 0.0155(7) Uani 1 1 d . . . . . C10 C 0.3410(3) 0.23816(14) 0.3282(3) 0.0170(7) Uani 1 1 d . . . . . C11 C -0.0502(3) 0.45747(14) 0.0280(3) 0.0162(7) Uani 1 1 d . . . . . C12 C 0.1927(3) 0.71295(15) 0.1838(3) 0.0190(8) Uani 1 1 d . . . . . C14 C -0.0559(3) 0.27179(15) 0.4047(3) 0.0182(8) Uani 1 1 d . . . . . C15 C -0.1683(3) 0.27476(15) 0.2391(3) 0.0183(8) Uani 1 1 d . . . . . C16 C 0.1549(3) 0.25626(14) 0.1781(2) 0.0152(7) Uani 1 1 d . . . . . N2S N -0.1407(3) 0.12310(15) 0.2253(3) 0.0363(9) Uani 1 1 d . . . . . C18 C -0.2550(3) 0.74663(15) 0.1538(3) 0.0185(8) Uani 1 1 d . . . . . C19 C 0.1635(3) 0.26768(15) 0.2670(3) 0.0192(8) Uani 1 1 d . . . . . H19 H 0.105979 0.281389 0.275771 0.023 Uiso 1 1 calc R U . . . C20 C 0.0173(3) 0.50720(14) 0.4181(2) 0.0153(7) Uani 1 1 d . . . . . C22 C 0.2570(3) 0.75298(15) 0.3372(3) 0.0188(8) Uani 1 1 d . . . . . N3S N -0.2671(3) 0.49286(17) 0.3391(3) 0.0406(9) Uani 1 1 d . . . . . C24 C 0.0362(3) 0.45515(14) 0.4654(3) 0.0166(7) Uani 1 1 d . . . . . C25 C -0.0979(3) 0.40763(14) 0.0552(3) 0.0186(8) Uani 1 1 d . . . . . C28 C -0.2848(4) 0.5503(2) 0.3091(4) 0.0488(13) Uani 1 1 d . . . . . H28A H -0.322509 0.569179 0.339903 0.073 Uiso 1 1 calc R U . . . H28B H -0.219431 0.568848 0.323470 0.073 Uiso 1 1 calc R U . . . H28C H -0.324478 0.551347 0.243785 0.073 Uiso 1 1 calc R U . . . C29 C -0.2180(3) 0.4561(2) 0.3101(3) 0.0343(10) Uani 1 1 d . . . . . C32 C -0.2238(3) 0.12769(17) 0.1479(3) 0.0300(9) Uani 1 1 d . . . . . C34 C -0.3114(5) 0.4708(3) 0.4013(4) 0.0557(15) Uani 1 1 d . . . . . H34A H -0.386599 0.469292 0.371849 0.067 Uiso 1 1 calc R U . . . H34B H -0.290993 0.493367 0.456863 0.067 Uiso 1 1 calc R U . . . C37 C -0.3112(4) 0.0949(2) 0.1553(4) 0.0495(13) Uani 1 1 d . . . . . H37A H -0.368820 0.119575 0.148762 0.059 Uiso 1 1 calc R U . . . H37B H -0.335331 0.065927 0.108004 0.059 Uiso 1 1 calc R U . . . C42 C -0.0405(4) 0.1492(2) 0.2431(4) 0.0497(13) Uani 1 1 d . . . . . H42A H 0.007555 0.139686 0.304143 0.075 Uiso 1 1 calc R U . . . H42B H -0.014508 0.135521 0.199121 0.075 Uiso 1 1 calc R U . . . H42C H -0.048550 0.189463 0.237570 0.075 Uiso 1 1 calc R U . . . C1S C -0.1560(5) 0.0880(3) 0.2939(4) 0.0600(16) Uani 1 1 d . . . . . H1S1 H -0.144442 0.109455 0.349337 0.072 Uiso 1 1 calc R U . . . H1S2 H -0.109069 0.055904 0.309746 0.072 Uiso 1 1 calc R U . . . C2S C -0.2671(6) 0.0688(4) 0.2489(5) 0.094(3) Uani 1 1 d . . . . . H2S1 H -0.270602 0.027888 0.244243 0.113 Uiso 1 1 calc R U . . . H2S2 H -0.305781 0.081007 0.284642 0.113 Uiso 1 1 calc R U . . . C20S C -0.2209(4) 0.3986(2) 0.3520(4) 0.0514(14) Uani 1 1 d . . . . . H20A H -0.265401 0.372660 0.305536 0.062 Uiso 1 1 calc R U . . . H20B H -0.151801 0.382462 0.379989 0.062 Uiso 1 1 calc R U . . . C21S C -0.2635(5) 0.4101(3) 0.4227(5) 0.0674(18) Uani 1 1 d . . . . . H21A H -0.208868 0.408577 0.484098 0.081 Uiso 1 1 calc R U . . . H21B H -0.316361 0.382524 0.418688 0.081 Uiso 1 1 calc R U . . . Zn6 Zn 0.13482(3) 0.73735(2) 0.44984(3) 0.02012(12) Uani 1 1 d . . . . . C1P C -0.0079(8) 0.8305(4) 0.3331(7) 0.0354(15) Uiso 0.6 1 d . . P A 1 O1N O 0.0481(5) 0.7895(3) 0.3533(5) 0.0404(15) Uani 0.6 1 d . . P A 1 N1N N -0.0535(9) 0.8615(4) 0.2768(8) 0.056(3) Uani 0.6 1 d . . P A 1 C2N C -0.1188(10) 0.9076(5) 0.2875(12) 0.081(4) Uani 0.6 1 d . . P A 1 H2N1 H -0.191833 0.901329 0.249885 0.097 Uiso 0.6 1 calc R U P A 1 H2N2 H -0.098093 0.944098 0.272522 0.097 Uiso 0.6 1 calc R U P A 1 C4N C -0.0315(8) 0.8547(4) 0.4284(7) 0.060(3) Uani 0.6 1 d . . P A 1 H4N1 H -0.067356 0.826315 0.449013 0.072 Uiso 0.6 1 calc R U P A 1 H4N2 H 0.032644 0.864917 0.479196 0.072 Uiso 0.6 1 calc R U P A 1 C3N C -0.0948(7) 0.9025(4) 0.3927(8) 0.118(4) Uani 0.6 1 d . . P A 1 H3N1 H -0.059452 0.936261 0.424695 0.142 Uiso 0.6 1 calc R U P A 1 H3N2 H -0.159096 0.898665 0.401558 0.142 Uiso 0.6 1 calc R U P A 1 C6N C -0.0509(15) 0.8478(5) 0.1884(12) 0.069(4) Uani 0.6 1 d . . P A 1 H6N1 H -0.090511 0.875231 0.143527 0.103 Uiso 0.6 1 calc R U P A 1 H6N2 H 0.019681 0.848120 0.193753 0.103 Uiso 0.6 1 calc R U P A 1 H6N3 H -0.080172 0.810921 0.169484 0.103 Uiso 0.6 1 calc R U P A 1 C1J C -0.0099(12) 0.8332(7) 0.3581(11) 0.0354(15) Uiso 0.4 1 d . . P A 2 C3O C -0.0039(12) 0.8202(7) 0.2368(12) 0.066(3) Uani 0.4 1 d . . P A 2 H3O1 H 0.066751 0.823263 0.240944 0.079 Uiso 0.4 1 calc R U P A 2 H3O2 H -0.030916 0.783132 0.212934 0.079 Uiso 0.4 1 calc R U P A 2 N4O N -0.0729(12) 0.8739(7) 0.3195(14) 0.062(5) Uani 0.4 1 d . . P A 2 C1O C -0.1194(15) 0.8978(8) 0.2277(13) 0.066(3) Uani 0.4 1 d . . P A 2 H1O1 H -0.104016 0.937767 0.228256 0.079 Uiso 0.4 1 calc R U P A 2 H1O2 H -0.194130 0.892550 0.201336 0.079 Uiso 0.4 1 calc R U P A 2 C2O C -0.071(2) 0.8659(10) 0.177(2) 0.066(3) Uani 0.4 1 d . . P A 2 H2O1 H -0.029066 0.891033 0.157299 0.079 Uiso 0.4 1 calc R U P A 2 H2O2 H -0.124066 0.849369 0.122607 0.079 Uiso 0.4 1 calc R U P A 2 C3K C -0.0948(7) 0.9025(4) 0.3927(8) 0.118(4) Uani 0.4 1 d . . P A 2 H3K1 H -0.141916 0.933325 0.366598 0.177 Uiso 0.4 1 calc R U P A 2 H3K2 H -0.125640 0.876111 0.420520 0.177 Uiso 0.4 1 calc R U P A 2 H3K3 H -0.031264 0.916719 0.438581 0.177 Uiso 0.4 1 calc R U P A 2 O1O O 0.0396(8) 0.8064(5) 0.4002(9) 0.057(3) Uani 0.4 1 d . . P A 2 C36 C 1.0581(9) 0.1047(5) 0.0753(9) 0.082(3) Uiso 0.7 1 d . . P B 1 H36A H 1.105289 0.091870 0.134838 0.123 Uiso 0.7 1 calc R U P B 1 H36B H 1.041609 0.143736 0.079012 0.123 Uiso 0.7 1 calc R U P B 1 H36C H 1.089887 0.100533 0.031975 0.123 Uiso 0.7 1 calc R U P B 1 N1S N 0.9623(5) 0.0708(3) 0.0449(5) 0.0490(16) Uani 0.7 1 d . . P B 1 C11S C 0.8347(7) 0.0063(4) 0.0432(6) 0.058(2) Uani 0.7 1 d . . P B 1 H11A H 0.790852 0.009552 0.077395 0.070 Uiso 0.7 1 calc R U P B 1 H11B H 0.839345 -0.033207 0.029106 0.070 Uiso 0.7 1 calc R U P B 1 C12S C 0.7892(9) 0.0416(5) -0.0468(7) 0.076(4) Uani 0.7 1 d . . P B 1 H12A H 0.767503 0.017287 -0.100513 0.092 Uiso 0.7 1 calc R U P B 1 H12B H 0.730155 0.063774 -0.048862 0.092 Uiso 0.7 1 calc R U P B 1 O1M O 1.0015(14) 0.0170(7) 0.1672(10) 0.099(5) Uani 0.7 1 d . . P B 1 C43 C 0.9394(8) 0.0295(4) 0.0976(8) 0.050(3) Uani 0.7 1 d . . P B 1 C3Y C 0.8775(11) 0.0795(7) -0.0427(8) 0.070(3) Uani 0.7 1 d . . P B 1 H3Y1 H 0.898939 0.070203 -0.092283 0.083 Uiso 0.7 1 calc R U P B 1 H3Y2 H 0.855719 0.118685 -0.049174 0.083 Uiso 0.7 1 calc R U P B 1 N7S N 0.898(2) 0.0511(10) 0.0199(17) 0.087(6) Uiso 0.3 1 d D . P C 2 C6L C 1.051(2) 0.0851(14) 0.089(2) 0.110(8) Uiso 0.3 1 d D . P C 2 H6L1 H 1.083617 0.105188 0.146511 0.131 Uiso 0.3 1 calc R U P C 2 H6L2 H 1.105602 0.065427 0.076729 0.131 Uiso 0.3 1 calc R U P C 2 C7L C 0.810(3) 0.0249(14) -0.014(3) 0.087(6) Uiso 0.3 1 d D . P C 2 H7L1 H 0.821780 -0.015172 -0.008657 0.131 Uiso 0.3 1 calc R U P C 2 H7L2 H 0.773999 0.034827 -0.077590 0.131 Uiso 0.3 1 calc R U P C 2 H7L3 H 0.768601 0.035522 0.019501 0.131 Uiso 0.3 1 calc R U P C 2 C11L C 1.001(2) 0.1239(13) 0.0167(19) 0.110(8) Uiso 0.3 1 d D . P C 2 H11C H 1.042851 0.131399 -0.018062 0.131 Uiso 0.3 1 calc R U P C 2 H11D H 0.988053 0.159245 0.041423 0.131 Uiso 0.3 1 calc R U P C 2 O1T O 0.993(3) 0.0136(14) 0.183(2) 0.055(5) Uiso 0.3 1 d D . P C 2 C43K C 0.969(2) 0.0404(14) 0.096(3) 0.055(5) Uiso 0.3 1 d D . P C 2 C3X C 0.899(3) 0.0960(17) -0.044(3) 0.095(16) Uiso 0.3 1 d D . P C 2 H3X1 H 0.839969 0.121457 -0.059077 0.115 Uiso 0.3 1 calc R U P C 2 H3X2 H 0.900581 0.080891 -0.100612 0.115 Uiso 0.3 1 calc R U P C 2 H15 H -0.105800 0.290000 0.225600 0.050 Uiso 1 1 d . U . . . H92 H 0.066000 0.584394 0.094100 0.050 Uiso 1 1 d . U . . . H12 H 0.148705 0.681911 0.143909 0.024(11) Uiso 1 1 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 Zn1 0.0218(2) 0.01060(19) 0.0148(3) 0.00016(14) 0.01209(17) -0.00020(14) Zn2 0.0156(2) 0.0170(2) 0.0114(2) 0.00015(14) 0.00714(17) -0.00404(14) Zn3 0.0158(2) 0.0168(2) 0.0107(2) 0.00019(14) 0.00635(17) 0.00391(14) Zn4 0.0217(2) 0.0227(2) 0.0138(3) -0.00362(16) 0.01169(18) -0.00646(16) Zn5 0.0299(2) 0.0154(2) 0.0138(3) 0.00004(15) 0.01229(18) -0.00144(16) O2 0.0303(14) 0.0194(13) 0.0141(15) -0.0025(10) 0.0100(11) -0.0081(10) O3 0.0274(14) 0.0208(13) 0.0191(16) 0.0008(10) 0.0083(11) 0.0080(11) O4 0.0322(14) 0.0142(12) 0.0130(15) 0.0006(9) 0.0140(11) 0.0006(10) O5 0.0341(15) 0.0158(12) 0.0190(16) 0.0056(10) 0.0173(12) 0.0092(10) O6 0.0294(14) 0.0176(12) 0.0215(16) -0.0069(10) 0.0152(12) -0.0094(10) O7 0.0158(13) 0.0374(15) 0.0173(16) -0.0047(11) 0.0098(11) -0.0034(11) O8 0.0186(12) 0.0255(13) 0.0104(15) -0.0004(10) 0.0084(10) -0.0071(10) O9 0.0151(12) 0.0333(14) 0.0177(15) 0.0040(11) 0.0113(11) 0.0018(10) O10 0.0185(13) 0.0419(16) 0.0144(16) -0.0067(11) 0.0098(11) -0.0067(11) O11 0.0209(13) 0.0362(15) 0.0098(15) 0.0011(11) 0.0086(10) 0.0089(11) O12 0.0375(15) 0.0155(12) 0.0145(15) -0.0028(10) 0.0174(12) -0.0053(10) O13 0.0327(15) 0.0291(14) 0.0106(16) 0.0059(10) 0.0141(12) 0.0148(11) O14 0.0327(15) 0.0344(15) 0.0108(16) -0.0084(11) 0.0144(12) -0.0188(12) O15 0.0462(17) 0.0193(13) 0.0155(17) -0.0001(10) 0.0167(12) -0.0093(12) O16 0.0203(13) 0.0456(16) 0.0137(16) -0.0105(12) 0.0103(11) -0.0112(12) O17 0.0502(18) 0.0352(16) 0.0251(18) -0.0123(12) 0.0298(15) -0.0255(14) O18 0.0420(16) 0.0192(13) 0.0149(17) 0.0013(10) 0.0143(12) 0.0081(11) O19 0.0332(15) 0.0299(14) 0.0227(17) 0.0090(11) 0.0209(13) 0.0164(12) O20 0.0414(18) 0.0350(16) 0.0292(19) 0.0047(13) 0.0164(14) 0.0084(13) O21 0.0323(16) 0.057(2) 0.031(2) -0.0008(15) 0.0183(14) 0.0041(14) C92 0.0249(19) 0.0151(16) 0.012(2) -0.0008(13) 0.0100(15) -0.0010(14) C31 0.0235(19) 0.0200(18) 0.016(2) 0.0067(14) 0.0114(16) 0.0095(14) C91 0.0254(19) 0.0131(16) 0.017(2) 0.0026(13) 0.0113(15) 0.0028(14) C1 0.0196(18) 0.0196(17) 0.014(2) -0.0038(14) 0.0093(15) 0.0014(14) C2 0.0174(17) 0.0176(17) 0.018(2) 0.0010(14) 0.0095(15) 0.0031(13) C3 0.0239(19) 0.0197(18) 0.018(2) -0.0004(14) 0.0113(16) -0.0066(14) C4 0.0245(19) 0.0144(16) 0.018(2) -0.0011(14) 0.0125(16) -0.0009(14) C5 0.0250(19) 0.0176(17) 0.011(2) -0.0032(13) 0.0113(15) -0.0013(14) C6 0.0193(17) 0.0186(17) 0.009(2) 0.0010(13) 0.0087(14) 0.0004(13) C7 0.0226(18) 0.0211(17) 0.011(2) 0.0000(13) 0.0131(15) 0.0019(14) C8 0.0217(18) 0.0179(17) 0.015(2) -0.0036(13) 0.0102(15) -0.0060(14) C9 0.0212(18) 0.0156(17) 0.013(2) 0.0018(13) 0.0104(15) 0.0045(13) C10 0.0156(17) 0.0227(18) 0.015(2) 0.0018(14) 0.0083(15) 0.0021(13) C11 0.0248(19) 0.0124(16) 0.016(2) 0.0025(13) 0.0121(15) -0.0004(13) C12 0.0273(19) 0.0196(17) 0.015(2) -0.0063(14) 0.0133(16) -0.0088(14) C14 0.0193(18) 0.0206(17) 0.016(2) -0.0004(14) 0.0083(15) -0.0040(14) C15 0.0200(18) 0.0228(18) 0.016(2) -0.0016(14) 0.0112(15) -0.0041(14) C16 0.0136(16) 0.0214(17) 0.013(2) 0.0023(13) 0.0080(14) 0.0019(13) N2S 0.037(2) 0.037(2) 0.034(2) 0.0041(16) 0.0128(17) 0.0010(16) C18 0.0231(19) 0.0213(18) 0.014(2) 0.0027(14) 0.0102(15) 0.0041(14) C19 0.0152(17) 0.0282(19) 0.017(2) 0.0019(15) 0.0090(15) 0.0051(14) C20 0.0231(18) 0.0157(16) 0.008(2) 0.0017(13) 0.0073(14) -0.0002(13) C22 0.0207(18) 0.0234(18) 0.015(2) -0.0030(14) 0.0100(15) -0.0052(14) N3S 0.032(2) 0.052(2) 0.043(3) -0.0059(19) 0.0198(18) -0.0036(17) C24 0.0214(18) 0.0115(16) 0.018(2) 0.0002(13) 0.0094(15) 0.0016(13) C25 0.0234(19) 0.0165(17) 0.020(2) 0.0000(14) 0.0127(16) -0.0027(14) C28 0.040(3) 0.040(3) 0.059(4) -0.001(2) 0.012(2) 0.003(2) C29 0.024(2) 0.049(3) 0.029(3) -0.0055(19) 0.0102(19) -0.0036(19) C32 0.034(2) 0.026(2) 0.033(3) -0.0021(18) 0.0156(19) 0.0038(17) C34 0.054(3) 0.079(4) 0.050(4) -0.003(3) 0.037(3) -0.005(3) C37 0.045(3) 0.034(2) 0.073(4) 0.007(2) 0.028(3) -0.001(2) C42 0.034(3) 0.041(3) 0.063(4) -0.009(2) 0.008(2) -0.001(2) C1S 0.072(4) 0.060(4) 0.050(4) 0.028(3) 0.026(3) 0.012(3) C2S 0.069(5) 0.119(6) 0.096(6) 0.054(5) 0.035(4) -0.015(4) C20S 0.049(3) 0.041(3) 0.062(4) 0.000(2) 0.020(3) -0.002(2) C21S 0.063(4) 0.080(4) 0.065(5) 0.019(3) 0.031(3) -0.011(3) Zn6 0.0230(2) 0.0281(2) 0.0121(3) -0.00396(16) 0.01001(18) -0.00908(17) O1N 0.047(4) 0.045(4) 0.028(4) 0.004(3) 0.015(3) 0.008(3) N1N 0.047(6) 0.050(6) 0.061(9) 0.027(5) 0.012(5) -0.001(4) C2N 0.054(7) 0.043(6) 0.140(14) 0.031(8) 0.032(8) 0.012(5) C4N 0.064(6) 0.061(6) 0.062(7) -0.004(5) 0.034(5) 0.002(5) C3N 0.099(7) 0.112(7) 0.146(10) -0.040(7) 0.052(6) 0.028(6) C6N 0.091(12) 0.059(10) 0.058(9) 0.018(7) 0.032(8) -0.016(8) C3O 0.062(7) 0.048(7) 0.079(9) 0.027(6) 0.020(6) 0.001(5) N4O 0.035(8) 0.047(9) 0.090(16) 0.014(9) 0.011(8) -0.002(6) C1O 0.062(7) 0.048(7) 0.079(9) 0.027(6) 0.020(6) 0.001(5) C2O 0.062(7) 0.048(7) 0.079(9) 0.027(6) 0.020(6) 0.001(5) C3K 0.099(7) 0.112(7) 0.146(10) -0.040(7) 0.052(6) 0.028(6) O1O 0.045(6) 0.047(6) 0.061(9) 0.015(6) 0.003(6) 0.003(5) N1S 0.041(4) 0.053(4) 0.047(5) -0.013(3) 0.011(3) 0.006(3) C11S 0.069(6) 0.050(5) 0.049(6) -0.006(4) 0.017(4) 0.007(4) C12S 0.079(7) 0.066(6) 0.042(7) -0.013(4) -0.021(5) 0.015(5) O1M 0.128(9) 0.098(7) 0.060(8) 0.033(5) 0.025(6) 0.052(6) C43 0.045(6) 0.048(6) 0.044(6) -0.011(4) 0.004(5) 0.020(4) C3Y 0.087(9) 0.081(9) 0.037(7) 0.005(5) 0.021(5) 0.033(7) 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' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 '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 O6 Zn1 O5 110.96(11) . . O6 Zn1 O4 122.01(12) . . O5 Zn1 O4 109.76(11) . . O6 Zn1 O12 113.09(11) . . O5 Zn1 O12 116.87(12) . . O4 Zn1 O12 81.68(11) . . O6 Zn1 Zn5 138.23(8) . . O5 Zn1 Zn5 110.65(8) . . O4 Zn1 Zn5 43.05(8) . . O12 Zn1 Zn5 41.02(7) . . O9 Zn2 O2 113.45(11) . . O9 Zn2 O8 110.80(11) . . O2 Zn2 O8 121.82(11) . . O9 Zn2 O13 113.96(12) . 2_445 O2 Zn2 O13 111.04(11) . 2_445 O8 Zn2 O13 82.04(11) . 2_445 O9 Zn2 Zn4 110.91(8) . . O2 Zn2 Zn4 135.07(8) . . O8 Zn2 Zn4 42.89(7) . . O13 Zn2 Zn4 40.92(7) 2_445 . O3 Zn3 O14 113.76(11) . 2_546 O3 Zn3 O7 109.78(11) . . O14 Zn3 O7 119.05(13) 2_546 . O3 Zn3 O11 119.47(11) . . O14 Zn3 O11 82.06(11) 2_546 . O7 Zn3 O11 110.72(11) . . O3 Zn3 Zn6 121.16(8) . 2_546 O14 Zn3 Zn6 41.06(8) 2_546 2_546 O7 Zn3 Zn6 129.02(8) . 2_546 O11 Zn3 Zn6 41.54(8) . 2_546 O19 Zn4 O10 98.90(11) 2_445 . O19 Zn4 O13 88.66(10) 2_445 2_445 O10 Zn4 O13 147.34(12) . 2_445 O19 Zn4 O20 105.04(13) 2_445 . O10 Zn4 O20 106.19(12) . . O13 Zn4 O20 102.32(12) 2_445 . O19 Zn4 O8 160.32(11) 2_445 . O10 Zn4 O8 85.69(10) . . O13 Zn4 O8 77.74(10) 2_445 . O20 Zn4 O8 91.84(12) . . O19 Zn4 Zn2 128.34(8) 2_445 . O10 Zn4 Zn2 123.95(8) . . O13 Zn4 Zn2 39.69(7) 2_445 . O20 Zn4 Zn2 90.43(10) . . O8 Zn4 Zn2 39.68(7) . . O15 Zn5 O18 98.70(12) . . O15 Zn5 O21 102.09(13) . . O18 Zn5 O21 110.70(13) . . O15 Zn5 O12 88.39(10) . . O18 Zn5 O12 139.96(12) . . O21 Zn5 O12 106.09(13) . . O15 Zn5 O4 161.64(10) . . O18 Zn5 O4 85.67(11) . . O21 Zn5 O4 92.87(12) . . O12 Zn5 O4 77.16(11) . . O15 Zn5 Zn1 128.03(7) . . O18 Zn5 Zn1 122.50(8) . . O21 Zn5 Zn1 92.11(10) . . O12 Zn5 Zn1 39.78(7) . . O4 Zn5 Zn1 39.58(7) . . C25 O2 Zn2 113.2(2) . . C4 O3 Zn3 121.9(2) . . C20 O4 Zn1 132.6(2) . . C20 O4 Zn5 111.3(2) . . Zn1 O4 Zn5 97.36(11) . . C2 O5 Zn1 118.6(2) . . C3 O6 Zn1 116.3(2) . . C14 O7 Zn3 118.0(2) . . C6 O8 Zn2 128.6(2) . . C6 O8 Zn4 112.6(2) . . Zn2 O8 Zn4 97.43(11) . . C1 O9 Zn2 122.3(2) . . C1 O10 Zn4 125.0(2) 4_565 . C7 O11 Zn3 127.6(2) . . C7 O11 Zn6 126.7(2) . 2_546 Zn3 O11 Zn6 99.35(11) . 2_546 C5 O12 Zn1 131.6(2) . . C5 O12 Zn5 127.8(2) . . Zn1 O12 Zn5 99.20(11) . . C18 O13 Zn2 130.5(2) . 2_455 C18 O13 Zn4 129.0(2) . 2_455 Zn2 O13 Zn4 99.39(11) 2_455 2_455 C22 O14 Zn3 133.5(2) . 2_556 C22 O14 Zn6 119.9(2) . . Zn3 O14 Zn6 100.58(12) 2_556 . C25 O15 Zn5 130.1(2) . . C14 O16 Zn6 126.5(2) . 3_566 C3 O17 Zn6 126.9(2) . . C4 O18 Zn5 123.8(2) . . C2 O19 Zn4 129.5(2) . 2_455 C32 O20 Zn4 135.0(3) . . C29 O21 Zn5 135.6(3) . . C5 C92 C11 121.8(3) . 3_565 C22 C31 C9 121.9(3) 4_575 . C24 C91 C20 121.3(3) 3_566 . O10 C1 O9 122.3(3) 4_665 . O10 C1 C16 122.0(3) 4_665 . O9 C1 C16 115.7(3) . . O19 C2 O5 121.2(3) . . O19 C2 C9 123.1(3) . . O5 C2 C9 115.7(3) . . O17 C3 O6 120.9(3) . . O17 C3 C8 123.2(3) . . O6 C3 C8 115.9(3) . . O3 C4 O18 122.8(3) . . O3 C4 C24 115.5(3) . . O18 C4 C24 121.6(3) . . O12 C5 C92 119.9(3) . . O12 C5 C11 122.1(3) . . C92 C5 C11 118.0(3) . . O8 C6 C15 121.8(3) . . O8 C6 C16 120.4(3) . 4_565 C15 C6 C16 117.8(3) . 4_565 O11 C7 C19 121.2(3) . . O11 C7 C10 120.8(3) . . C19 C7 C10 117.9(3) . . C12 C8 C22 120.1(3) . . C12 C8 C3 118.4(3) . . C22 C8 C3 121.5(3) . . C31 C9 C18 120.1(3) . . C31 C9 C2 116.9(3) . . C18 C9 C2 122.9(3) . . C15 C10 C7 120.3(3) 4_665 . C15 C10 C14 117.2(3) 4_665 4_665 C7 C10 C14 122.5(3) . 4_665 C92 C11 C5 120.2(3) 3_565 . C92 C11 C25 116.6(3) 3_565 . C5 C11 C25 123.1(3) . . C8 C12 C18 122.2(3) . 4_675 O7 C14 O16 122.0(3) . . O7 C14 C10 115.6(3) . 4_565 O16 C14 C10 122.4(3) . 4_565 C6 C15 C10 121.8(3) . 4_565 C19 C16 C6 120.3(3) . 4_665 C19 C16 C1 117.5(3) . . C6 C16 C1 122.1(3) 4_665 . C32 N2S C1S 113.8(4) . . C32 N2S C42 125.0(4) . . C1S N2S C42 121.1(4) . . O13 C18 C12 120.0(3) . 4_575 O13 C18 C9 122.4(3) . . C12 C18 C9 117.7(3) 4_575 . C7 C19 C16 121.8(3) . . O4 C20 C91 122.5(3) . . O4 C20 C24 120.1(3) . . C91 C20 C24 117.4(3) . . O14 C22 C31 120.7(3) . 4_675 O14 C22 C8 121.3(3) . . C31 C22 C8 118.0(4) 4_675 . C29 N3S C28 124.4(4) . . C29 N3S C34 115.3(4) . . C28 N3S C34 120.2(4) . . C91 C24 C20 121.3(3) 3_566 . C91 C24 C4 118.1(3) 3_566 . C20 C24 C4 120.6(3) . . O15 C25 O2 120.8(3) . . O15 C25 C11 122.3(3) . . O2 C25 C11 116.8(3) . . O21 C29 N3S 125.7(5) . . O21 C29 C20S 124.6(4) . . N3S C29 C20S 109.5(4) . . O20 C32 N2S 123.9(4) . . O20 C32 C37 126.5(4) . . N2S C32 C37 109.6(4) . . N3S C34 C21S 102.4(4) . . C2S C37 C32 105.2(5) . . N2S C1S C2S 104.6(5) . . C37 C2S C1S 106.7(5) . . C21S C20S C29 104.6(4) . . C20S C21S C34 105.7(4) . . O1N Zn6 O16 105.5(2) . 3_566 O1N Zn6 O17 94.9(2) . . O16 Zn6 O17 98.74(11) 3_566 . O1N Zn6 O14 93.1(2) . . O16 Zn6 O14 160.19(12) 3_566 . O17 Zn6 O14 85.96(11) . . O1N Zn6 O11 117.2(2) . 2_556 O16 Zn6 O11 88.42(11) 3_566 2_556 O17 Zn6 O11 144.00(13) . 2_556 O14 Zn6 O11 76.96(11) . 2_556 O16 Zn6 O1O 89.3(4) 3_566 . O17 Zn6 O1O 117.2(4) . . O14 Zn6 O1O 105.8(3) . . O11 Zn6 O1O 98.0(3) 2_556 . O1N Zn6 Zn3 104.48(19) . 2_556 O16 Zn6 Zn3 127.28(8) 3_566 2_556 O17 Zn6 Zn3 120.62(9) . 2_556 O14 Zn6 Zn3 38.36(7) . 2_556 O11 Zn6 Zn3 39.10(7) 2_556 2_556 N1N C1P O1N 146.2(12) . . N1N C1P C4N 102.8(9) . . O1N C1P C4N 111.0(8) . . C1P O1N Zn6 147.8(7) . . C1P N1N C6N 112.9(12) . . C1P N1N C2N 124.7(14) . . C6N N1N C2N 122.0(12) . . N1N C2N C3N 100.6(10) . . C3N C4N C1P 102.8(8) . . C4N C3N C2N 108.8(8) . . O1O C1J N4O 167(2) . . O1O C1J C3O 105.5(15) . . N4O C1J C3O 86.7(13) . . C2O C3O C1J 104(2) . . C1J N4O C1O 136(2) . . C1J N4O C3K 106.8(16) . . C1O N4O C3K 117.1(16) . . N4O C1O C2O 103.2(17) . . C1O C2O C3O 110(2) . . C1J O1O Zn6 161.8(15) . . C43 N1S C3Y 112.0(10) . . C43 N1S C36 125.5(8) . . C3Y N1S C36 122.4(10) . . C43 C11S C12S 106.6(8) . . C3Y C12S C11S 104.4(7) . . O1M C43 N1S 119.2(13) . . O1M C43 C11S 131.8(14) . . N1S C43 C11S 108.8(9) . . N1S C3Y C12S 107.9(10) . . C43K N7S C7L 125(3) . . C43K N7S C3X 126(3) . . C7L N7S C3X 109(2) . . C11L C6L C43K 110(3) . . C6L C11L C3X 106(3) . . N7S C43K O1T 144(3) . . N7S C43K C6L 97(3) . . O1T C43K C6L 117(3) . . N7S C3X C11L 98(3) . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Zn1 O6 1.937(2) . Zn1 O5 1.940(2) . Zn1 O4 1.953(2) . Zn1 O12 1.970(2) . Zn1 Zn5 3.0394(8) . Zn2 O9 1.942(3) . Zn2 O2 1.943(2) . Zn2 O8 1.956(2) . Zn2 O13 1.966(3) 2_445 Zn2 Zn4 3.0368(10) . Zn3 O3 1.924(3) . Zn3 O14 1.927(3) 2_546 Zn3 O7 1.929(3) . Zn3 O11 1.951(3) . Zn3 Zn6 3.0524(15) 2_546 Zn4 O19 1.984(3) 2_445 Zn4 O10 2.001(3) . Zn4 O13 2.016(3) 2_445 Zn4 O20 2.026(3) . Zn4 O8 2.084(3) . Zn5 O15 1.988(3) . Zn5 O18 2.010(3) . Zn5 O21 2.013(3) . Zn5 O12 2.021(2) . Zn5 O4 2.092(3) . O2 C25 1.266(4) . O3 C4 1.257(4) . O4 C20 1.342(4) . O5 C2 1.264(4) . O6 C3 1.271(4) . O7 C14 1.262(4) . O8 C6 1.345(4) . O9 C1 1.263(4) . O10 C1 1.257(4) 4_565 O11 C7 1.352(4) . O11 Zn6 2.052(3) 2_546 O12 C5 1.341(4) . O13 C18 1.337(5) . O14 C22 1.340(5) . O14 Zn6 2.040(3) . O15 C25 1.261(5) . O16 C14 1.269(5) . O16 Zn6 1.992(3) 3_566 O17 C3 1.262(5) . O17 Zn6 2.003(3) . O18 C4 1.267(5) . O19 C2 1.259(4) . O20 C32 1.251(5) . O21 C29 1.248(5) . C92 C5 1.395(5) . C92 C11 1.401(5) 3_565 C31 C22 1.393(5) 4_575 C31 C9 1.397(5) . C91 C24 1.386(5) 3_566 C91 C20 1.390(5) . C1 C16 1.500(5) . C2 C9 1.502(5) . C3 C8 1.500(5) . C4 C24 1.500(5) . C5 C11 1.408(5) . C6 C15 1.386(5) . C6 C16 1.409(5) 4_565 C7 C19 1.388(5) . C7 C10 1.401(5) . C8 C12 1.388(5) . C8 C22 1.406(5) . C9 C18 1.404(5) . C10 C15 1.396(5) 4_665 C10 C14 1.490(5) 4_665 C11 C25 1.501(5) . C12 C18 1.398(5) 4_675 C16 C19 1.390(5) . N2S C32 1.318(6) . N2S C1S 1.448(6) . N2S C42 1.457(6) . C20 C24 1.411(5) . N3S C29 1.302(6) . N3S C28 1.427(6) . N3S C34 1.454(6) . C29 C20S 1.521(7) . C32 C37 1.494(6) . C34 C21S 1.564(9) . C37 C2S 1.493(8) . C1S C2S 1.505(9) . C20S C21S 1.489(8) . Zn6 O1N 1.965(7) . Zn6 O1O 2.060(11) . C1P N1N 1.135(14) . C1P O1N 1.209(13) . C1P C4N 1.762(13) . N1N C6N 1.45(2) . N1N C2N 1.477(16) . C2N C3N 1.566(18) . C4N C3N 1.410(13) . C1J O1O 0.979(19) . C1J N4O 1.29(2) . C1J C3O 1.98(2) . C3O C2O 1.50(2) . N4O C1O 1.45(3) . N4O C3K 1.48(2) . C1O C2O 1.45(4) . C36 N1S 1.472(13) . N1S C43 1.402(14) . N1S C3Y 1.438(12) . C11S C43 1.482(13) . C11S C12S 1.552(12) . C12S C3Y 1.51(2) . O1M C43 1.140(18) . N7S C43K 1.25(4) . N7S C7L 1.29(3) . N7S C3X 1.472(19) . C6L C11L 1.414(14) . C6L C43K 1.598(13) . C11L C3X 1.52(2) . O1T C43K 1.44(4) .