#------------------------------------------------------------------------------ #$Date: 2021-11-06 22:31:12 +0200 (Sat, 06 Nov 2021) $ #$Revision: 270480 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/06/10/7061013.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_7061013 loop_ _publ_author_name 'Kuzman, Dino' 'Damjanovi\'c, Vladimir' 'Stilinovi\'c, Vladimir' 'Cindri\'c, Marina' 'Vrdoljak, Vi\ 2\s(I)' _cod_data_source_file d1nj03280a2.cif _cod_data_source_block 5 _cod_depositor_comments 'Adding full bibliography for 7061007--7061013.cif.' _cod_database_code 7061013 _shelx_shelxl_version_number 2014/7 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_res_file ; shelx.res created by SHELXL-2014/7 TITL opti in P-1 CELL 0.71073 12.8695 17.6441 25.3842 103.533 101.392 106.284 ZERR 4.00 0.0004 0.0005 0.0007 0.002 0.002 0.002 LATT 1 SFAC C H N O CO MO UNIT 56 248 64 172 16 12 MERG 2 OMIT -4.00 52.00 OMIT -10 0 1 OMIT 9 -2 3 OMIT -13 4 2 eqiv $1 1-x, 1-y, 1-z eqiv $2 1+x, y, z dfix 0.9 0.02 O39 H39a O39 H39b dang 1.6 0.04 H39a H39b dfix 0.9 0.02 O61 H61a O61 H61b dang 1.6 0.04 H61a H61b dfix 0.9 0.02 O50 H50a O50 H50b dang 1.6 0.04 H50a H50b dfix 0.9 0.002 O76 H76a O76 H76b dang 3.05 0.04 Mo6 H76b Mo6 H76a dang 1.6 0.004 H76a H76b dfix 2.15 0.02 H39a O65 dfix 2.15 0.02 H19b O38 dfix 1.8 0.002 H61a O1w dfix 1.9 0.02 H76a O2_$1 dfix 2.0 0.02 H5a O4_$2 FMAP 2 PLAN 20 ACTA BOND L.S. 14 WGHT 0.089300 FVAR 1.01018 O6W 4 0.362119 0.574727 0.133543 11.00000 0.08691 0.08383 = 0.08448 0.04555 0.05028 0.03976 O3W 4 0.648305 0.884745 0.858886 11.00000 0.05748 0.08575 = 0.07967 0.02324 0.02368 -0.01109 O4W 4 0.437604 0.888103 0.797898 11.00000 0.08734 0.09532 = 0.07279 0.00785 0.01760 0.02823 O2W 4 0.646826 0.870517 0.725513 11.00000 0.07648 0.04260 = 0.08013 0.02517 -0.00522 -0.00584 O5W 4 0.742231 0.785069 0.647774 11.00000 0.07335 0.09497 = 0.07922 0.01361 0.02439 -0.01243 O1W 4 0.487230 0.406834 0.772913 11.00000 0.19088 0.03160 = 0.12434 0.02757 -0.02013 0.02007 O10W 4 0.082506 0.753795 0.777936 11.00000 0.13139 0.07702 = 0.12876 0.05352 0.07268 0.04965 O9W 4 0.334057 0.214864 0.806123 11.00000 0.22288 0.11184 = 0.11419 0.06894 0.05742 0.09180 O8W 4 0.828735 0.705815 0.194283 11.00000 0.29651 0.31421 = 0.18320 0.18494 0.17439 0.22172 O7W 4 0.703198 0.258205 0.176407 11.00000 0.15374 0.19438 = 0.16279 0.12117 0.04661 0.09291 MOLE 1 MO1 6 0.650227 0.178522 0.766877 11.00000 0.02083 0.03224 = 0.03217 0.01316 0.01260 0.01240 MO2 6 0.869111 0.092664 0.735408 11.00000 0.02034 0.02638 = 0.02331 0.01138 0.00879 0.01192 MO4 6 0.637409 0.646991 0.752847 11.00000 0.02117 0.02757 = 0.03500 0.01073 0.00551 0.01045 MO6 6 1.039611 0.433877 0.737993 11.00000 0.01774 0.02963 = 0.03114 0.01458 0.01126 0.01083 MO3 6 1.047943 -0.043941 0.745476 11.00000 0.02672 0.03688 = 0.03122 0.01871 0.01634 0.02055 MO5 6 0.825088 0.536982 0.721931 11.00000 0.03434 0.04957 = 0.03145 0.02029 0.01598 0.02837 CO3 5 0.971087 0.634946 0.060184 11.00000 0.01968 0.01777 = 0.02370 0.00815 0.00847 0.00666 CO1 5 0.061884 0.634002 0.590937 11.00000 0.01739 0.01673 = 0.02549 0.01168 0.00765 0.00665 CO6 5 0.465422 0.892671 0.566267 11.00000 0.01778 0.01780 = 0.03014 0.01004 0.00906 0.00671 CO5 5 0.442626 0.110348 0.907520 11.00000 0.01863 0.02787 = 0.02899 0.01045 0.01028 0.00653 CO2 5 0.935901 0.865963 0.412238 11.00000 0.01889 0.01342 = 0.02502 0.01040 0.00746 0.00559 CO4 5 0.007914 0.862170 0.933137 11.00000 0.01990 0.01678 = 0.02613 0.01012 0.00961 0.00606 O1 4 -0.025266 0.590341 0.513325 11.00000 0.02150 0.02181 = 0.02212 0.00791 0.00541 0.00645 O60 4 0.660738 0.671103 0.823508 11.00000 0.04384 0.05688 = 0.04441 0.01739 0.01365 0.02297 O36 4 0.409564 0.250651 0.679656 11.00000 0.05157 0.06696 = 0.06917 0.01700 0.00903 0.04501 O71 4 1.289567 0.524267 0.663200 11.00000 0.02875 0.03203 = 0.04859 0.02393 0.01907 0.00790 O11 4 1.084246 0.592759 0.040358 11.00000 0.02691 0.01824 = 0.03017 0.00830 0.01101 0.00680 O33 4 0.582721 0.132583 0.676645 11.00000 0.02567 0.02625 = 0.03345 0.00956 0.00846 0.01257 O41 4 0.983183 0.154043 0.821447 11.00000 0.02952 0.01642 = 0.03018 0.01025 0.00750 0.00573 O46 4 0.770684 0.026946 0.675145 11.00000 0.03742 0.05418 = 0.03220 0.00351 -0.00255 0.01247 O67 4 0.882963 0.614188 0.695998 11.00000 0.09162 0.05708 = 0.07115 0.03621 0.04507 0.04536 O19 4 0.499415 0.146697 0.987543 11.00000 0.02452 0.02366 = 0.03401 0.01558 0.00862 0.00725 O7 4 1.025525 0.912983 0.489186 11.00000 0.02654 0.01821 = 0.02556 0.00945 0.00437 0.00701 O57 4 0.547805 0.603479 0.663929 11.00000 0.03705 0.03912 = 0.03067 0.01175 0.01070 0.01873 O70 4 1.137392 0.506957 0.694434 11.00000 0.02830 0.02368 = 0.04834 0.01956 0.01930 0.01352 N13 3 0.100754 0.905828 1.011099 11.00000 0.02138 0.02779 = 0.02782 0.01144 0.00602 0.00962 AFIX 137 H13A 2 0.075400 0.871489 1.030038 11.00000 -1.50000 H13B 2 0.097536 0.955481 1.026855 11.00000 -1.50000 H13C 2 0.171861 0.910516 1.012123 11.00000 -1.50000 AFIX 0 O5 4 0.859714 0.776411 0.436244 11.00000 0.02110 0.01720 = 0.02913 0.01231 0.00653 0.00238 O3 4 0.139592 0.727003 0.570781 11.00000 0.01976 0.02156 = 0.02932 0.01329 0.00716 0.00178 O15 4 -0.078756 0.766010 0.947624 11.00000 0.02004 0.02255 = 0.03767 0.01366 0.01219 0.00780 O2 4 -0.035332 0.621136 0.433658 11.00000 0.03040 0.03934 = 0.02412 0.01061 0.00780 0.01338 O9 4 1.059746 0.735427 0.050764 11.00000 0.02669 0.02299 = 0.03617 0.01411 0.01336 0.01078 O45 4 0.958107 0.161723 0.713520 11.00000 0.03533 0.05133 = 0.03965 0.02424 0.02202 0.01552 O12 4 1.246788 0.632967 0.019455 11.00000 0.02108 0.03363 = 0.04665 0.01439 0.01708 0.01251 O75 4 0.952307 0.349441 0.747947 11.00000 0.02732 0.04643 = 0.04902 0.03077 0.02470 0.01035 N6 3 0.840558 0.813964 0.335054 11.00000 0.02420 0.02232 = 0.02590 0.00768 0.00511 0.00708 AFIX 137 H6A 2 0.791693 0.765111 0.332170 11.00000 -1.50000 H6B 2 0.883150 0.806480 0.311982 11.00000 -1.50000 H6C 2 0.803093 0.846444 0.325602 11.00000 -1.50000 AFIX 0 O21 4 0.560593 0.989922 0.557051 11.00000 0.02711 0.02160 = 0.04581 0.01461 0.01768 0.00944 O20 4 0.483520 0.099909 1.060445 11.00000 0.03457 0.03682 = 0.03519 0.01812 0.01475 0.01279 O42 4 1.046776 0.128458 0.902212 11.00000 0.04222 0.03397 = 0.02577 0.00730 -0.00328 0.01147 O17 4 0.348150 0.012035 0.916266 11.00000 0.02674 0.02858 = 0.03512 0.00640 0.00730 0.00519 O14 4 -0.247725 0.879901 0.988894 11.00000 0.02763 0.03385 = 0.05563 0.01941 0.01842 0.01493 O6 4 0.864252 0.737331 0.513300 11.00000 0.02882 0.02922 = 0.04510 0.02602 0.01328 0.01023 N12 3 0.886528 0.592216 -0.019736 11.00000 0.02727 0.03598 = 0.02592 0.00945 0.00633 0.01005 AFIX 137 H12A 2 0.905267 0.631619 -0.036016 11.00000 -1.50000 H12B 2 0.812926 0.576984 -0.023004 11.00000 -1.50000 H12C 2 0.902886 0.548588 -0.036579 11.00000 -1.50000 AFIX 0 N10 3 0.857172 0.681423 0.077505 11.00000 0.02728 0.02633 = 0.03942 0.00943 0.01351 0.01090 AFIX 137 H10A 2 0.872993 0.731617 0.073123 11.00000 -1.50000 H10B 2 0.856589 0.685359 0.113039 11.00000 -1.50000 H10C 2 0.789754 0.648583 0.054289 11.00000 -1.50000 AFIX 0 N7 3 0.827624 0.920223 0.430472 11.00000 0.02509 0.02129 = 0.03908 0.01423 0.01145 0.01060 AFIX 137 H7A 2 0.769657 0.905306 0.399953 11.00000 -1.50000 H7B 2 0.861411 0.975045 0.441709 11.00000 -1.50000 H7C 2 0.802804 0.904870 0.458004 11.00000 -1.50000 AFIX 0 N3 3 -0.046372 0.687713 0.608303 11.00000 0.03945 0.03015 = 0.03716 0.01882 0.01844 0.02588 AFIX 137 H3A 2 -0.013726 0.729558 0.640307 11.00000 -1.50000 H3B 2 -0.105596 0.651032 0.612171 11.00000 -1.50000 H3C 2 -0.069085 0.707003 0.580338 11.00000 -1.50000 AFIX 0 O13 4 -0.096054 0.911175 0.957893 11.00000 0.02168 0.02047 = 0.03718 0.01394 0.01271 0.00858 O48 4 1.141664 0.013864 0.809312 11.00000 0.03791 0.10152 = 0.03742 0.02166 0.01214 0.03108 O8 4 1.043311 0.887691 0.570934 11.00000 0.03802 0.03399 = 0.02275 0.00941 0.00836 0.01384 O49 4 0.969018 -0.125670 0.761150 11.00000 0.05503 0.07781 = 0.07923 0.05602 0.04864 0.03362 C3 1 0.899029 0.786033 0.488334 11.00000 0.02102 0.01792 = 0.03226 0.01193 0.01299 0.01252 N5 3 1.043959 0.810689 0.397109 11.00000 0.03615 0.02256 = 0.03206 0.01258 0.01173 0.01624 AFIX 137 H5A 2 1.056566 0.784997 0.422724 11.00000 -1.50000 H5B 2 1.108471 0.848209 0.398921 11.00000 -1.50000 H5C 2 1.015990 0.773719 0.362802 11.00000 -1.50000 AFIX 0 N20 3 0.324969 0.160814 0.913507 11.00000 0.02214 0.03896 = 0.04488 0.02058 0.01133 0.01347 AFIX 33 H20A 2 0.282173 0.152369 0.879081 11.00000 -1.50000 H20B 2 0.282299 0.137753 0.933109 11.00000 -1.50000 H20C 2 0.357360 0.215084 0.931032 11.00000 -1.50000 AFIX 0 C9 1 0.368791 0.011077 0.967446 11.00000 0.01750 0.02905 = 0.04039 0.01313 0.01794 0.01199 N2 3 -0.027142 0.536440 0.604235 11.00000 0.02077 0.02487 = 0.03281 0.01313 0.01160 0.00993 AFIX 137 H2A 2 -0.096037 0.516817 0.580279 11.00000 -1.50000 H2B 2 -0.031898 0.549439 0.639522 11.00000 -1.50000 H2C 2 0.005364 0.497976 0.599048 11.00000 -1.50000 AFIX 0 N1 3 0.169303 0.580468 0.571718 11.00000 0.02247 0.02524 = 0.03977 0.01692 0.01132 0.01037 AFIX 33 H1A 2 0.151634 0.531252 0.577633 11.00000 -1.50000 H1B 2 0.166513 0.573633 0.535536 11.00000 -1.50000 H1C 2 0.238648 0.612155 0.593238 11.00000 -1.50000 AFIX 0 O40 4 0.781898 0.159575 0.759383 11.00000 0.02746 0.03136 = 0.04339 0.01834 0.01175 0.02048 N8 3 1.023799 0.959508 0.394424 11.00000 0.01483 0.02104 = 0.03214 0.01290 0.00971 0.00606 AFIX 137 H8A 2 0.994573 0.999785 0.400587 11.00000 -1.50000 H8B 2 1.022809 0.944046 0.358293 11.00000 -1.50000 H8C 2 1.094616 0.977901 0.416164 11.00000 -1.50000 AFIX 0 C19 1 0.979439 0.112155 0.856962 11.00000 0.02776 0.02163 = 0.02872 0.00738 0.00745 0.01370 O34 4 0.463649 0.141120 0.602122 11.00000 0.04402 0.05610 = 0.04521 0.01946 0.01111 0.02154 O43 4 0.805875 0.024212 0.789324 11.00000 0.01825 0.02909 = 0.03119 0.01369 0.00426 0.00386 C1 1 0.006180 0.637777 0.484390 11.00000 0.02120 0.02499 = 0.02599 0.01158 0.01038 0.01587 O18 4 0.322240 -0.046425 0.983406 11.00000 0.02350 0.03166 = 0.05903 0.02285 0.01858 0.00743 O55 4 0.515101 0.701963 0.744453 11.00000 0.04038 0.03404 = 0.04347 0.00854 0.00878 0.02478 N18 3 0.542460 0.213032 0.903991 11.00000 0.02759 0.04178 = 0.03740 0.01953 0.01703 0.00832 AFIX 33 H18A 2 0.532273 0.212294 0.868136 11.00000 -1.50000 H18B 2 0.527205 0.255639 0.923291 11.00000 -1.50000 H18C 2 0.613741 0.218311 0.918926 11.00000 -1.50000 AFIX 0 C2 1 0.103669 0.719469 0.518874 11.00000 0.01988 0.02323 = 0.03681 0.01730 0.01394 0.01677 C4 1 0.998714 0.868346 0.520730 11.00000 0.02297 0.01753 = 0.02639 0.00895 0.01347 0.01080 O63 4 0.920765 0.624189 0.806959 11.00000 0.05828 0.03118 = 0.04355 0.01801 0.02439 0.02455 N4 3 0.154094 0.682567 0.668973 11.00000 0.02235 0.03545 = 0.03382 0.01324 0.00626 0.00391 AFIX 137 H4A 2 0.203522 0.731931 0.673314 11.00000 -1.50000 H4B 2 0.190907 0.649426 0.677858 11.00000 -1.50000 H4C 2 0.110102 0.688594 0.691503 11.00000 -1.50000 AFIX 0 O4 4 0.140463 0.770693 0.495954 11.00000 0.03097 0.03069 = 0.03955 0.02385 0.01502 0.01386 O51 4 1.145475 0.019884 0.698334 11.00000 0.03325 0.02397 = 0.03353 0.01571 0.01257 0.01571 O50 4 0.950612 -0.122812 0.654863 11.00000 0.04522 0.04835 = 0.03799 0.00414 0.02118 -0.00166 N11 3 0.896507 0.531208 0.072358 11.00000 0.02206 0.02780 = 0.03555 0.01269 0.01318 0.00855 AFIX 137 H11A 2 0.849616 0.495291 0.039804 11.00000 -1.50000 H11B 2 0.857741 0.540264 0.097149 11.00000 -1.50000 H11C 2 0.947950 0.510477 0.085708 11.00000 -1.50000 AFIX 0 O16 4 -0.235754 0.720839 0.972242 11.00000 0.02374 0.03375 = 0.04926 0.02382 0.01492 0.00184 O76 4 0.926492 0.368528 0.644745 11.00000 0.03789 0.03675 = 0.03877 0.01241 0.01169 0.01846 O44 4 0.860559 -0.013093 0.865178 11.00000 0.04642 0.03766 = 0.04943 0.03157 0.00871 0.00521 N24 3 0.403604 0.843041 0.483723 11.00000 0.03167 0.02937 = 0.03202 0.00579 0.00804 0.01451 AFIX 137 H24A 2 0.330958 0.837573 0.473686 11.00000 -1.50000 H24B 2 0.410776 0.793393 0.473382 11.00000 -1.50000 H24C 2 0.441153 0.875740 0.466814 11.00000 -1.50000 AFIX 0 N23 3 0.343687 0.937024 0.566024 11.00000 0.02842 0.03194 = 0.04330 0.01500 0.01627 0.01732 AFIX 137 H23A 2 0.342220 0.957097 0.601360 11.00000 -1.50000 H23B 2 0.278341 0.896875 0.546445 11.00000 -1.50000 H23C 2 0.354572 0.977478 0.550156 11.00000 -1.50000 AFIX 0 C12 1 0.671365 0.902147 0.553900 11.00000 0.01916 0.02755 = 0.03095 0.00721 -0.00130 0.00521 O73 4 1.281775 0.368253 0.670264 11.00000 0.02818 0.03069 = 0.06671 0.01265 0.02013 0.01959 N9 3 1.056104 0.678888 0.139385 11.00000 0.03164 0.02318 = 0.02419 0.00666 0.00762 0.00683 AFIX 137 H9A 2 1.111724 0.658418 0.145044 11.00000 -1.50000 H9B 2 1.010598 0.664441 0.160295 11.00000 -1.50000 H9C 2 1.084981 0.733959 0.149139 11.00000 -1.50000 AFIX 0 O22 4 0.732521 1.040747 0.548222 11.00000 0.02447 0.04150 = 0.05955 0.02952 0.01230 0.00117 N16 3 -0.092211 0.816574 0.856383 11.00000 0.03691 0.03324 = 0.03426 0.01599 0.01028 0.00524 AFIX 137 H16A 2 -0.101585 0.763019 0.843083 11.00000 -1.50000 H16B 2 -0.062025 0.843643 0.834523 11.00000 -1.50000 H16C 2 -0.158755 0.822233 0.856487 11.00000 -1.50000 AFIX 0 O64 4 1.017509 0.622958 0.890537 11.00000 0.05764 0.03456 = 0.03828 0.00358 0.00818 0.00632 O37 4 0.693453 0.249251 0.832434 11.00000 0.03594 0.06801 = 0.03885 0.01264 0.02031 0.02507 C7 1 -0.171222 0.862928 0.971247 11.00000 0.01951 0.02673 = 0.02449 0.00705 0.00946 0.00586 C26 1 0.864558 0.501273 0.831353 11.00000 0.03389 0.03128 = 0.02898 0.01315 0.01273 0.01608 N17 3 0.561292 0.061216 0.903581 11.00000 0.03091 0.03425 = 0.04560 0.01047 0.01244 0.00835 AFIX 33 H17A 2 0.555349 0.037242 0.867608 11.00000 -1.50000 H17B 2 0.628618 0.100763 0.919639 11.00000 -1.50000 H17C 2 0.553692 0.023374 0.921710 11.00000 -1.50000 AFIX 0 O38 4 0.571752 0.090372 0.776143 11.00000 0.04365 0.05598 = 0.06736 0.03981 0.02649 0.01113 O65 4 0.795104 0.469851 0.781465 11.00000 0.03521 0.03672 = 0.03907 0.01669 0.01501 0.01391 C5 1 1.152480 0.732156 0.039806 11.00000 0.02068 0.02474 = 0.03749 0.01709 0.00926 0.01059 C20 1 0.872267 0.033396 0.836214 11.00000 0.03070 0.02908 = 0.02707 0.01045 0.01211 0.01445 C28 1 1.212934 0.397330 0.683622 11.00000 0.02888 0.02514 = 0.04314 0.01100 0.01497 0.00676 O69 4 0.963998 0.505407 0.737137 11.00000 0.03121 0.03676 = 0.05131 0.01197 0.01850 0.02491 O59 4 0.738732 0.725522 0.744450 11.00000 0.03534 0.05322 = 0.05925 0.02251 0.00838 -0.00477 O66 4 0.871768 0.465303 0.866118 11.00000 0.05977 0.03562 = 0.04210 0.02161 0.00818 0.01341 O72 4 1.131464 0.362940 0.703239 11.00000 0.03554 0.02824 = 0.06088 0.02609 0.02799 0.01942 N14 3 0.112735 0.808941 0.911700 11.00000 0.03572 0.02502 = 0.04167 0.01014 0.01683 0.01615 AFIX 137 H14A 2 0.095595 0.759496 0.917280 11.00000 -1.50000 H14B 2 0.182649 0.840315 0.932599 11.00000 -1.50000 H14C 2 0.108077 0.802580 0.875381 11.00000 -1.50000 AFIX 0 O10 4 1.223789 0.788738 0.033649 11.00000 0.03342 0.02956 = 0.06697 0.02986 0.01799 0.00485 O56 4 0.397531 0.736927 0.686172 11.00000 0.04362 0.04630 = 0.07569 0.01938 0.01117 0.03377 O52 4 1.294511 0.032097 0.664748 11.00000 0.03584 0.04195 = 0.04611 0.01567 0.02254 0.00488 O74 4 1.138808 0.477417 0.801543 11.00000 0.03107 0.06766 = 0.03891 0.01675 0.00100 0.01653 O39 4 0.725335 0.292019 0.736560 11.00000 0.03254 0.02368 = 0.06267 0.00982 0.01868 0.00287 C6 1 1.164265 0.646134 0.032219 11.00000 0.02175 0.02582 = 0.02683 0.01248 0.00714 0.00842 C24 1 0.479376 0.640348 0.647031 11.00000 0.01454 0.03882 = 0.03330 0.02337 0.00537 0.00431 N15 3 0.082927 0.960855 0.916443 11.00000 0.02529 0.02487 = 0.04165 0.01570 0.01340 0.00669 AFIX 137 H15A 2 0.107034 0.946930 0.886262 11.00000 -1.50000 H15B 2 0.141499 0.993764 0.945855 11.00000 -1.50000 H15C 2 0.034920 0.987484 0.909496 11.00000 -1.50000 AFIX 0 O23 4 0.588448 0.852548 0.563509 11.00000 0.01760 0.02140 = 0.05588 0.01973 0.01242 0.01104 O53 4 1.154269 -0.111051 0.722669 11.00000 0.06828 0.05912 = 0.09775 0.06070 0.06247 0.05209 C23 1 0.458226 0.698599 0.696075 11.00000 0.01746 0.02223 = 0.04769 0.00773 0.00915 0.00763 O58 4 0.432473 0.629100 0.597318 11.00000 0.03304 0.05775 = 0.04630 0.03010 0.01116 0.01841 C25 1 0.945635 0.590888 0.846020 11.00000 0.04829 0.02377 = 0.03775 0.01408 0.02502 0.02290 N22 3 0.379882 0.792165 0.577655 11.00000 0.02594 0.02891 = 0.04470 0.01802 0.01259 0.00555 AFIX 137 H22A 2 0.322380 0.762569 0.546975 11.00000 -1.50000 H22B 2 0.353600 0.804874 0.607223 11.00000 -1.50000 H22C 2 0.424148 0.762618 0.584026 11.00000 -1.50000 AFIX 0 O68 4 0.759762 0.449717 0.663930 11.00000 0.05438 0.06857 = 0.03648 0.00532 0.01502 0.03456 N21 3 0.522060 0.943550 0.647638 11.00000 0.03258 0.03779 = 0.03188 0.01258 0.00534 0.01193 AFIX 137 H21A 2 0.573596 0.923298 0.661575 11.00000 -1.50000 H21B 2 0.465323 0.932433 0.663015 11.00000 -1.50000 H21C 2 0.553209 0.998227 0.655603 11.00000 -1.50000 AFIX 0 C11 1 0.656319 0.986411 0.553909 11.00000 0.02523 0.02858 = 0.03122 0.01089 -0.00015 0.00061 O24 4 0.751809 0.886207 0.543764 11.00000 0.02430 0.04347 = 0.06143 0.00934 0.01870 0.01549 O47 4 0.961085 0.018744 0.736123 11.00000 0.03615 0.03965 = 0.04821 0.01003 0.02018 0.02725 C22 1 1.227395 -0.084926 0.697543 11.00000 0.03092 0.04281 = 0.04333 0.01575 0.01374 0.01864 O35 4 0.515757 0.221713 0.747174 11.00000 0.03066 0.04985 = 0.03995 0.00287 0.00901 0.01968 O62 4 0.694321 0.560551 0.732463 11.00000 0.04161 0.05230 = 0.05207 0.02158 0.02094 0.03069 N19 3 0.381243 0.065894 0.826390 11.00000 0.02627 0.05725 = 0.03349 0.00713 0.01417 0.00565 AFIX 137 H19A 2 0.364687 0.011116 0.815847 11.00000 -1.50000 H19B 2 0.431852 0.088449 0.810085 11.00000 -1.50000 H19C 2 0.318921 0.077644 0.815873 11.00000 -1.50000 AFIX 0 C27 1 1.214963 0.483830 0.679419 11.00000 0.02249 0.02689 = 0.02748 0.01017 0.00276 0.00939 O54 4 1.291589 -0.118799 0.682411 11.00000 0.05569 0.06461 = 0.06994 0.02626 0.03024 0.05032 C18 1 0.472068 0.215202 0.695922 11.00000 0.01805 0.03454 = 0.05661 0.01130 0.00637 0.01894 C10 1 0.457458 0.090882 1.010167 11.00000 0.02058 0.02845 = 0.03641 0.01302 0.01698 0.01327 C8 1 -0.164449 0.774367 0.963320 11.00000 0.01960 0.02466 = 0.03420 0.01407 0.00912 0.00268 C17 1 0.506419 0.158016 0.652586 11.00000 0.02945 0.02691 = 0.04246 0.01348 0.01530 0.00930 O61 4 0.481863 0.539580 0.746421 11.00000 0.05062 0.04201 = 0.05261 0.02239 0.01901 0.01780 C21 1 1.225097 -0.003771 0.684603 11.00000 0.02426 0.02826 = 0.02921 0.00940 0.01004 0.00462 CO8 5 0.556202 0.368238 0.085047 11.00000 0.01907 0.02424 = 0.02884 0.00873 0.00904 0.00462 O31 4 0.486895 0.332783 0.005585 11.00000 0.03111 0.02654 = 0.02591 0.00783 0.00814 0.00723 O29 4 0.646481 0.465678 0.073287 11.00000 0.02862 0.02883 = 0.03237 0.00772 0.00796 0.00591 N31 3 0.457948 0.268164 0.092116 11.00000 0.02167 0.02734 = 0.04491 0.01330 0.01707 0.00647 AFIX 137 H31A 2 0.400209 0.243170 0.060992 11.00000 -1.50000 H31B 2 0.432105 0.281020 0.121825 11.00000 -1.50000 H31C 2 0.496281 0.234215 0.096789 11.00000 -1.50000 AFIX 0 N29 3 0.445183 0.420947 0.096366 11.00000 0.03048 0.03047 = 0.04552 0.00700 0.01438 0.01012 AFIX 137 H29A 2 0.466981 0.470727 0.091479 11.00000 -1.50000 H29B 2 0.438954 0.426531 0.131255 11.00000 -1.50000 H29C 2 0.378732 0.389740 0.071552 11.00000 -1.50000 AFIX 0 N30 3 0.632172 0.406104 0.165316 11.00000 0.03578 0.05605 = 0.02861 0.01170 0.00795 0.01033 AFIX 137 H30A 2 0.661683 0.369138 0.174048 11.00000 -1.50000 H30B 2 0.582792 0.411801 0.184694 11.00000 -1.50000 H30C 2 0.686895 0.454745 0.174031 11.00000 -1.50000 AFIX 0 O32 4 0.492479 0.378152 -0.068604 11.00000 0.03972 0.05350 = 0.03502 0.02110 0.01022 0.01382 O30 4 0.654426 0.526287 0.005120 11.00000 0.03242 0.03307 = 0.05867 0.02475 0.01924 0.00886 N32 3 0.665744 0.313073 0.070427 11.00000 0.03176 0.04072 = 0.04985 0.02038 0.02026 0.01396 AFIX 137 H32A 2 0.629025 0.260879 0.048600 11.00000 -1.50000 H32B 2 0.707459 0.313491 0.103017 11.00000 -1.50000 H32C 2 0.710244 0.339923 0.053060 11.00000 -1.50000 AFIX 0 C16 1 0.524750 0.388190 -0.018501 11.00000 0.02688 0.03119 = 0.03386 0.01134 0.01378 0.01424 C15 1 0.615795 0.468450 0.023082 11.00000 0.01722 0.02696 = 0.04397 0.00790 0.01413 0.00236 H50A 2 0.878318 -0.152081 0.649984 11.00000 -1.50000 H50B 2 0.976132 -0.121612 0.624099 11.00000 -1.50000 H76A 2 0.959504 0.347795 0.619447 11.00000 -1.50000 H76B 2 0.860371 0.377174 0.635866 11.00000 -1.50000 H39A 2 0.718017 0.336842 0.759630 11.00000 -1.50000 H39B 2 0.792480 0.294279 0.731118 11.00000 -1.50000 H61A 2 0.511886 0.500319 0.752929 11.00000 -1.50000 H61B 2 0.429365 0.531118 0.713757 11.00000 -1.50000 MOLE 3 CO7 5 0.460220 0.375465 0.552633 11.00000 0.01590 0.01814 = 0.03195 0.00886 0.00980 0.00461 O25 4 0.578659 0.332940 0.543304 11.00000 0.02153 0.01752 = 0.05216 0.01111 0.01610 0.00628 O27 4 0.559869 0.476851 0.551042 11.00000 0.02783 0.02211 = 0.04791 0.01474 0.02188 0.01127 N27 3 0.399822 0.341716 0.470777 11.00000 0.02964 0.03624 = 0.03495 0.00854 0.00865 0.01473 AFIX 137 H27A 2 0.334131 0.349780 0.462086 11.00000 -1.50000 H27B 2 0.389583 0.288214 0.456331 11.00000 -1.50000 H27C 2 0.448175 0.371745 0.456540 11.00000 -1.50000 AFIX 0 N25 3 0.517984 0.410190 0.634204 11.00000 0.03361 0.05010 = 0.02648 0.00906 0.01038 0.01076 AFIX 137 H25A 2 0.572739 0.390184 0.643767 11.00000 -1.50000 H25B 2 0.462522 0.390974 0.648895 11.00000 -1.50000 H25C 2 0.545209 0.465353 0.647398 11.00000 -1.50000 AFIX 0 O26 4 0.748314 0.371790 0.530327 11.00000 0.02261 0.04575 = 0.05906 0.01753 0.02189 0.01723 C13 1 0.665966 0.386313 0.539512 11.00000 0.02709 0.03270 = 0.02800 0.01151 0.00776 0.01591 N26 3 0.342952 0.423016 0.560411 11.00000 0.02637 0.02865 = 0.04292 0.01080 0.01689 0.01229 AFIX 137 H26A 2 0.338946 0.433037 0.595849 11.00000 -1.50000 H26B 2 0.276992 0.387539 0.537149 11.00000 -1.50000 H26C 2 0.359171 0.470267 0.551801 11.00000 -1.50000 AFIX 0 O28 4 0.735376 0.531667 0.546792 11.00000 0.02676 0.03603 = 0.06525 0.02990 0.01601 0.00447 N28 3 0.371583 0.269778 0.556318 11.00000 0.02236 0.02443 = 0.04730 0.01690 0.00978 0.00124 AFIX 137 H28A 2 0.329390 0.237625 0.521768 11.00000 -1.50000 H28B 2 0.327148 0.277511 0.578328 11.00000 -1.50000 H28C 2 0.417301 0.245417 0.570557 11.00000 -1.50000 AFIX 0 C14 1 0.655758 0.473529 0.546886 11.00000 0.02624 0.02313 = 0.03841 0.01149 0.01104 0.00405 HKLF 4 REM opti in P-1 REM R1 = 0.0599 for 12700 Fo > 4sig(Fo) and 0.0927 for all 19738 data REM 1493 parameters refined using 19 restraints END WGHT 0.0893 0.0000 REM Highest difference peak 5.163, deepest hole -2.196, 1-sigma level 0.168 Q1 1 0.8746 0.5929 0.7359 11.00000 0.05 5.16 Q2 1 0.6470 0.6793 0.7766 11.00000 0.05 1.66 Q3 1 0.7972 0.5196 0.6806 11.00000 0.05 1.42 Q4 1 0.8008 0.3316 0.1896 11.00000 0.05 1.37 Q5 1 0.8254 0.0536 0.7286 11.00000 0.05 1.30 Q6 1 0.7234 0.6354 0.1636 11.00000 0.05 1.28 Q7 1 0.2281 0.1871 0.8072 11.00000 0.05 1.28 Q8 1 0.7568 0.2213 0.6307 11.00000 0.05 1.23 Q9 1 0.8974 0.1117 0.7692 11.00000 0.05 1.23 Q10 1 0.2146 0.8416 0.8223 11.00000 0.05 1.20 Q11 1 1.0440 -0.0642 0.7389 11.00000 0.05 1.18 Q12 1 1.0639 0.4542 0.7776 11.00000 0.05 1.15 Q13 1 1.0650 -0.0304 0.7845 11.00000 0.05 1.14 Q14 1 0.4415 0.8708 0.5266 11.00000 0.05 1.13 Q15 1 0.8359 0.0688 0.6927 11.00000 0.05 1.10 Q16 1 0.6778 0.2003 0.8084 11.00000 0.05 1.09 Q17 1 1.0248 0.4203 0.6987 11.00000 0.05 1.07 Q18 1 1.0986 -0.0132 0.7519 11.00000 0.05 1.02 Q19 1 0.5744 0.6261 0.7531 11.00000 0.05 1.00 Q20 1 0.4337 0.3551 0.5128 11.00000 0.05 0.97 ; _shelx_res_checksum 59106 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 O6W O 0.3621(6) 0.5747(5) 0.1335(3) 0.075(2) Uani 1 1 d . . . . . O3W O 0.6483(6) 0.8847(5) 0.8589(4) 0.082(2) Uani 1 1 d . . . . . O4W O 0.4376(7) 0.8881(5) 0.7979(4) 0.090(3) Uani 1 1 d . . . . . O2W O 0.6468(6) 0.8705(4) 0.7255(3) 0.075(2) Uani 1 1 d . . . . . O5W O 0.7422(7) 0.7851(5) 0.6478(4) 0.094(3) Uani 1 1 d . . . . . O1W O 0.4872(9) 0.4068(5) 0.7729(4) 0.129(4) Uani 1 1 d D . . . . O10W O 0.0825(8) 0.7538(5) 0.7779(4) 0.100(3) Uani 1 1 d . . . . . O9W O 0.3341(11) 0.2149(7) 0.8061(5) 0.134(4) Uani 1 1 d . . . . . O8W O 0.8287(14) 0.7058(11) 0.1943(6) 0.202(7) Uani 1 1 d . . . . . O7W O 0.7032(10) 0.2582(8) 0.1764(5) 0.150(5) Uani 1 1 d . . . . . Mo1 Mo 0.65023(5) 0.17852(4) 0.76688(3) 0.02629(16) Uani 1 1 d . . . . . Mo2 Mo 0.86911(5) 0.09266(4) 0.73541(3) 0.02139(15) Uani 1 1 d . . . . . Mo4 Mo 0.63741(5) 0.64699(4) 0.75285(3) 0.02761(17) Uani 1 1 d . . . . . Mo6 Mo 1.03961(5) 0.43388(4) 0.73799(3) 0.02394(16) Uani 1 1 d D . . . . Mo3 Mo 1.04794(5) -0.04394(4) 0.74548(3) 0.02670(17) Uani 1 1 d . . . . . Mo5 Mo 0.82509(6) 0.53698(5) 0.72193(3) 0.03288(18) Uani 1 1 d . . . . . Co3 Co 0.97109(8) 0.63495(5) 0.06018(4) 0.0196(2) Uani 1 1 d . . . . . Co1 Co 0.06188(7) 0.63400(5) 0.59094(4) 0.0185(2) Uani 1 1 d . . . . . Co6 Co 0.46542(8) 0.89267(5) 0.56627(4) 0.0209(2) Uani 1 1 d . . . . . Co5 Co 0.44263(8) 0.11035(6) 0.90752(4) 0.0246(2) Uani 1 1 d . . . . . Co2 Co 0.93590(7) 0.86596(5) 0.41224(4) 0.0181(2) Uani 1 1 d . . . . . Co4 Co 0.00791(8) 0.86217(5) 0.93314(4) 0.0199(2) Uani 1 1 d . . . . . O1 O -0.0253(4) 0.5903(3) 0.5133(2) 0.0219(11) Uani 1 1 d . . . . . O60 O 0.6607(5) 0.6711(4) 0.8235(3) 0.0466(15) Uani 1 1 d . . . . . O36 O 0.4096(5) 0.2507(4) 0.6797(3) 0.0590(19) Uani 1 1 d . . . . . O71 O 1.2896(4) 0.5243(3) 0.6632(2) 0.0336(13) Uani 1 1 d . . . . . O11 O 1.0842(4) 0.5928(3) 0.0404(2) 0.0247(11) Uani 1 1 d . . . . . O33 O 0.5827(4) 0.1326(3) 0.6766(2) 0.0276(12) Uani 1 1 d . . . . . O41 O 0.9832(4) 0.1540(3) 0.8214(2) 0.0254(11) Uani 1 1 d . . . . . O46 O 0.7707(5) 0.0269(4) 0.6751(2) 0.0457(15) Uani 1 1 d . . . . . O67 O 0.8830(6) 0.6142(4) 0.6960(3) 0.062(2) Uani 1 1 d . . . . . O19 O 0.4994(4) 0.1467(3) 0.9875(2) 0.0263(11) Uani 1 1 d . . . . . O7 O 1.0255(4) 0.9130(3) 0.4892(2) 0.0235(11) Uani 1 1 d . . . . . O57 O 0.5478(4) 0.6035(3) 0.6639(2) 0.0340(13) Uani 1 1 d . . . . . O70 O 1.1374(4) 0.5070(3) 0.6944(2) 0.0296(12) Uani 1 1 d . . . . . N13 N 0.1008(5) 0.9058(4) 1.0111(3) 0.0250(14) Uani 1 1 d . . . . . H13A H 0.0754 0.8715 1.0300 0.038 Uiso 1 1 calc R U . . . H13B H 0.0975 0.9555 1.0269 0.038 Uiso 1 1 calc R U . . . H13C H 0.1719 0.9105 1.0121 0.038 Uiso 1 1 calc R U . . . O5 O 0.8597(4) 0.7764(3) 0.4362(2) 0.0225(11) Uani 1 1 d . . . . . O3 O 0.1396(4) 0.7270(3) 0.5708(2) 0.0237(11) Uani 1 1 d . . . . . O15 O -0.0788(4) 0.7660(3) 0.9476(2) 0.0252(11) Uani 1 1 d . . . . . O2 O -0.0353(4) 0.6211(3) 0.4337(2) 0.0308(12) Uani 1 1 d . . . . . O9 O 1.0597(4) 0.7354(3) 0.0508(2) 0.0265(12) Uani 1 1 d . . . . . O45 O 0.9581(4) 0.1617(3) 0.7135(2) 0.0383(14) Uani 1 1 d . . . . . O12 O 1.2468(4) 0.6330(3) 0.0195(2) 0.0316(13) Uani 1 1 d . . . . . O75 O 0.9523(4) 0.3494(3) 0.7479(2) 0.0363(14) Uani 1 1 d . . . . . N6 N 0.8406(5) 0.8140(3) 0.3351(3) 0.0246(13) Uani 1 1 d . . . . . H6A H 0.7917 0.7651 0.3322 0.037 Uiso 1 1 calc R U . . . H6B H 0.8831 0.8065 0.3120 0.037 Uiso 1 1 calc R U . . . H6C H 0.8031 0.8464 0.3256 0.037 Uiso 1 1 calc R U . . . O21 O 0.5606(4) 0.9899(3) 0.5571(2) 0.0294(12) Uani 1 1 d . . . . . O20 O 0.4835(4) 0.0999(3) 1.0604(2) 0.0334(13) Uani 1 1 d . . . . . O42 O 1.0468(5) 0.1285(3) 0.9022(2) 0.0367(13) Uani 1 1 d . . . . . O17 O 0.3481(4) 0.0120(3) 0.9163(2) 0.0319(12) Uani 1 1 d . . . . . O14 O -0.2477(4) 0.8799(3) 0.9889(3) 0.0360(14) Uani 1 1 d . . . . . O6 O 0.8643(4) 0.7373(3) 0.5133(2) 0.0312(13) Uani 1 1 d . . . . . N12 N 0.8865(5) 0.5922(4) -0.0197(3) 0.0301(15) Uani 1 1 d . . . . . H12A H 0.9053 0.6316 -0.0360 0.045 Uiso 1 1 calc R U . . . H12B H 0.8129 0.5770 -0.0230 0.045 Uiso 1 1 calc R U . . . H12C H 0.9029 0.5486 -0.0366 0.045 Uiso 1 1 calc R U . . . N10 N 0.8572(5) 0.6814(4) 0.0775(3) 0.0301(15) Uani 1 1 d . . . . . H10A H 0.8730 0.7316 0.0731 0.045 Uiso 1 1 calc R U . . . H10B H 0.8566 0.6854 0.1130 0.045 Uiso 1 1 calc R U . . . H10C H 0.7898 0.6486 0.0543 0.045 Uiso 1 1 calc R U . . . N7 N 0.8276(5) 0.9202(3) 0.4305(3) 0.0266(14) Uani 1 1 d . . . . . H7A H 0.7697 0.9053 0.4000 0.040 Uiso 1 1 calc R U . . . H7B H 0.8614 0.9750 0.4417 0.040 Uiso 1 1 calc R U . . . H7C H 0.8028 0.9049 0.4580 0.040 Uiso 1 1 calc R U . . . N3 N -0.0464(5) 0.6877(4) 0.6083(3) 0.0298(15) Uani 1 1 d . . . . . H3A H -0.0137 0.7296 0.6403 0.045 Uiso 1 1 calc R U . . . H3B H -0.1056 0.6510 0.6122 0.045 Uiso 1 1 calc R U . . . H3C H -0.0691 0.7070 0.5803 0.045 Uiso 1 1 calc R U . . . O13 O -0.0961(4) 0.9112(3) 0.9579(2) 0.0245(11) Uani 1 1 d . . . . . O48 O 1.1417(5) 0.0139(5) 0.8093(3) 0.0571(18) Uani 1 1 d . . . . . O8 O 1.0433(4) 0.8877(3) 0.5709(2) 0.0312(12) Uani 1 1 d . . . . . O49 O 0.9690(5) -0.1257(4) 0.7611(3) 0.0579(19) Uani 1 1 d . . . . . C3 C 0.8990(6) 0.7860(4) 0.4883(3) 0.0208(15) Uani 1 1 d . . . . . N5 N 1.0440(5) 0.8107(4) 0.3971(3) 0.0278(14) Uani 1 1 d . . . . . H5A H 1.0566 0.7850 0.4227 0.042 Uiso 1 1 calc DR U . . . H5B H 1.1085 0.8482 0.3989 0.042 Uiso 1 1 calc R U . . . H5C H 1.0160 0.7737 0.3628 0.042 Uiso 1 1 calc R U . . . N20 N 0.3250(5) 0.1608(4) 0.9135(3) 0.0330(16) Uani 1 1 d . . . . . H20A H 0.2822 0.1524 0.8791 0.049 Uiso 1 1 calc R U . . . H20B H 0.2823 0.1378 0.9331 0.049 Uiso 1 1 calc R U . . . H20C H 0.3574 0.2151 0.9310 0.049 Uiso 1 1 calc R U . . . C9 C 0.3688(6) 0.0111(4) 0.9674(4) 0.0261(17) Uani 1 1 d . . . . . N2 N -0.0271(5) 0.5364(3) 0.6042(3) 0.0243(13) Uani 1 1 d . . . . . H2A H -0.0960 0.5168 0.5803 0.036 Uiso 1 1 calc R U . . . H2B H -0.0319 0.5494 0.6395 0.036 Uiso 1 1 calc R U . . . H2C H 0.0054 0.4980 0.5990 0.036 Uiso 1 1 calc R U . . . N1 N 0.1693(5) 0.5805(4) 0.5717(3) 0.0270(14) Uani 1 1 d . . . . . H1A H 0.1516 0.5313 0.5776 0.041 Uiso 1 1 calc R U . . . H1B H 0.1665 0.5736 0.5355 0.041 Uiso 1 1 calc R U . . . H1C H 0.2386 0.6122 0.5932 0.041 Uiso 1 1 calc R U . . . O40 O 0.7819(4) 0.1596(3) 0.7594(2) 0.0302(12) Uani 1 1 d . . . . . N8 N 1.0238(4) 0.9595(3) 0.3944(3) 0.0213(13) Uani 1 1 d . . . . . H8A H 0.9946 0.9998 0.4006 0.032 Uiso 1 1 calc R U . . . H8B H 1.0228 0.9440 0.3583 0.032 Uiso 1 1 calc R U . . . H8C H 1.0946 0.9779 0.4162 0.032 Uiso 1 1 calc R U . . . C19 C 0.9794(6) 0.1122(4) 0.8570(3) 0.0250(16) Uani 1 1 d . . . . . O34 O 0.4636(5) 0.1411(4) 0.6021(3) 0.0470(15) Uani 1 1 d . . . . . O43 O 0.8059(4) 0.0242(3) 0.7893(2) 0.0267(11) Uani 1 1 d . . . . . C1 C 0.0062(6) 0.6378(4) 0.4844(3) 0.0210(15) Uani 1 1 d . . . . . O18 O 0.3222(4) -0.0464(3) 0.9834(3) 0.0358(14) Uani 1 1 d . . . . . O55 O 0.5151(5) 0.7020(3) 0.7445(3) 0.0377(14) Uani 1 1 d . . . . . N18 N 0.5425(5) 0.2130(4) 0.9040(3) 0.0338(16) Uani 1 1 d . . . . . H18A H 0.5323 0.2123 0.8681 0.051 Uiso 1 1 calc R U . . . H18B H 0.5272 0.2556 0.9233 0.051 Uiso 1 1 calc R U . . . H18C H 0.6137 0.2183 0.9189 0.051 Uiso 1 1 calc R U . . . C2 C 0.1037(6) 0.7195(4) 0.5189(3) 0.0222(16) Uani 1 1 d . . . . . C4 C 0.9987(6) 0.8683(4) 0.5207(3) 0.0200(15) Uani 1 1 d . . . . . O63 O 0.9208(5) 0.6242(3) 0.8070(3) 0.0396(14) Uani 1 1 d . . . . . N4 N 0.1541(5) 0.6826(4) 0.6690(3) 0.0317(15) Uani 1 1 d . . . . . H4A H 0.2035 0.7319 0.6733 0.047 Uiso 1 1 calc R U . . . H4B H 0.1909 0.6494 0.6779 0.047 Uiso 1 1 calc R U . . . H4C H 0.1101 0.6886 0.6915 0.047 Uiso 1 1 calc R U . . . O4 O 0.1405(4) 0.7707(3) 0.4960(2) 0.0298(12) Uani 1 1 d . . . . . O51 O 1.1455(4) 0.0199(3) 0.6983(2) 0.0272(12) Uani 1 1 d . . . . . O50 O 0.9506(5) -0.1228(4) 0.6549(3) 0.0480(16) Uani 1 1 d D . . . . N11 N 0.8965(5) 0.5312(3) 0.0724(3) 0.0272(14) Uani 1 1 d . . . . . H11A H 0.8496 0.4953 0.0398 0.041 Uiso 1 1 calc R U . . . H11B H 0.8577 0.5403 0.0971 0.041 Uiso 1 1 calc R U . . . H11C H 0.9480 0.5105 0.0857 0.041 Uiso 1 1 calc R U . . . O16 O -0.2358(4) 0.7208(3) 0.9722(2) 0.0346(13) Uani 1 1 d . . . . . O76 O 0.9265(4) 0.3685(3) 0.6447(2) 0.0363(13) Uani 1 1 d D . . . . O44 O 0.8606(5) -0.0131(3) 0.8652(3) 0.0440(15) Uani 1 1 d . . . . . N24 N 0.4036(5) 0.8430(4) 0.4837(3) 0.0309(15) Uani 1 1 d . . . . . H24A H 0.3310 0.8376 0.4737 0.046 Uiso 1 1 calc R U . . . H24B H 0.4108 0.7934 0.4734 0.046 Uiso 1 1 calc R U . . . H24C H 0.4412 0.8757 0.4668 0.046 Uiso 1 1 calc R U . . . N23 N 0.3437(5) 0.9370(4) 0.5660(3) 0.0314(15) Uani 1 1 d . . . . . H23A H 0.3422 0.9571 0.6014 0.047 Uiso 1 1 calc R U . . . H23B H 0.2783 0.8969 0.5464 0.047 Uiso 1 1 calc R U . . . H23C H 0.3546 0.9775 0.5502 0.047 Uiso 1 1 calc R U . . . C12 C 0.6714(6) 0.9021(4) 0.5539(3) 0.0281(17) Uani 1 1 d . . . . . O73 O 1.2818(4) 0.3683(3) 0.6703(3) 0.0391(15) Uani 1 1 d . . . . . N9 N 1.0561(5) 0.6789(3) 0.1394(3) 0.0271(14) Uani 1 1 d . . . . . H9A H 1.1117 0.6584 0.1450 0.041 Uiso 1 1 calc R U . . . H9B H 1.0106 0.6644 0.1603 0.041 Uiso 1 1 calc R U . . . H9C H 1.0850 0.7340 0.1491 0.041 Uiso 1 1 calc R U . . . O22 O 0.7325(4) 1.0407(3) 0.5482(3) 0.0415(15) Uani 1 1 d . . . . . N16 N -0.0922(5) 0.8166(4) 0.8564(3) 0.0352(16) Uani 1 1 d . . . . . H16A H -0.1016 0.7630 0.8431 0.053 Uiso 1 1 calc R U . . . H16B H -0.0620 0.8436 0.8345 0.053 Uiso 1 1 calc R U . . . H16C H -0.1588 0.8222 0.8565 0.053 Uiso 1 1 calc R U . . . O64 O 1.0175(5) 0.6230(4) 0.8905(3) 0.0478(16) Uani 1 1 d . . . . . O37 O 0.6935(5) 0.2493(4) 0.8324(3) 0.0452(15) Uani 1 1 d . . . . . C7 C -0.1712(6) 0.8629(4) 0.9712(3) 0.0237(16) Uani 1 1 d . . . . . C26 C 0.8646(6) 0.5013(5) 0.8314(3) 0.0290(17) Uani 1 1 d . . . . . N17 N 0.5613(5) 0.0612(4) 0.9036(3) 0.0376(17) Uani 1 1 d . . . . . H17A H 0.5553 0.0372 0.8676 0.056 Uiso 1 1 calc R U . . . H17B H 0.6286 0.1008 0.9196 0.056 Uiso 1 1 calc R U . . . H17C H 0.5537 0.0234 0.9217 0.056 Uiso 1 1 calc R U . . . O38 O 0.5718(5) 0.0904(4) 0.7761(3) 0.0515(17) Uani 1 1 d D . . . . O65 O 0.7951(4) 0.4699(3) 0.7815(2) 0.0350(13) Uani 1 1 d D . . . . C5 C 1.1525(6) 0.7322(4) 0.0398(3) 0.0255(16) Uani 1 1 d . . . . . C20 C 0.8723(6) 0.0334(4) 0.8362(3) 0.0271(17) Uani 1 1 d . . . . . C28 C 1.2129(6) 0.3973(4) 0.6836(4) 0.0321(19) Uani 1 1 d . . . . . O69 O 0.9640(4) 0.5054(3) 0.7371(2) 0.0360(14) Uani 1 1 d . . . . . O59 O 0.7387(5) 0.7255(4) 0.7445(3) 0.0535(17) Uani 1 1 d . . . . . O66 O 0.8718(5) 0.4653(3) 0.8661(3) 0.0457(15) Uani 1 1 d . . . . . O72 O 1.1315(4) 0.3629(3) 0.7032(3) 0.0352(14) Uani 1 1 d . . . . . N14 N 0.1127(5) 0.8089(4) 0.9117(3) 0.0320(15) Uani 1 1 d . . . . . H14A H 0.0956 0.7595 0.9173 0.048 Uiso 1 1 calc R U . . . H14B H 0.1826 0.8403 0.9326 0.048 Uiso 1 1 calc R U . . . H14C H 0.1081 0.8026 0.8754 0.048 Uiso 1 1 calc R U . . . O10 O 1.2238(4) 0.7887(3) 0.0336(3) 0.0413(15) Uani 1 1 d . . . . . O56 O 0.3975(5) 0.7369(4) 0.6862(3) 0.0519(17) Uani 1 1 d . . . . . O52 O 1.2945(5) 0.0321(3) 0.6647(3) 0.0411(14) Uani 1 1 d . . . . . O74 O 1.1388(5) 0.4774(4) 0.8015(3) 0.0473(16) Uani 1 1 d . . . . . O39 O 0.7253(4) 0.2920(3) 0.7366(3) 0.0410(15) Uani 1 1 d D . . . . C6 C 1.1643(6) 0.6461(4) 0.0322(3) 0.0239(16) Uani 1 1 d . . . . . C24 C 0.4794(6) 0.6403(5) 0.6470(3) 0.0279(17) Uani 1 1 d . . . . . N15 N 0.0829(5) 0.9609(4) 0.9164(3) 0.0294(15) Uani 1 1 d . . . . . H15A H 0.1070 0.9469 0.8863 0.044 Uiso 1 1 calc R U . . . H15B H 0.1415 0.9938 0.9459 0.044 Uiso 1 1 calc R U . . . H15C H 0.0349 0.9875 0.9095 0.044 Uiso 1 1 calc R U . . . O23 O 0.5884(4) 0.8525(3) 0.5635(2) 0.0289(12) Uani 1 1 d . . . . . O53 O 1.1543(5) -0.1111(4) 0.7227(3) 0.056(2) Uani 1 1 d . . . . . C23 C 0.4582(6) 0.6986(4) 0.6961(4) 0.0295(18) Uani 1 1 d . . . . . O58 O 0.4325(5) 0.6291(4) 0.5973(3) 0.0425(15) Uani 1 1 d . . . . . C25 C 0.9456(7) 0.5909(5) 0.8460(4) 0.0314(19) Uani 1 1 d . . . . . N22 N 0.3799(5) 0.7922(4) 0.5777(3) 0.0324(16) Uani 1 1 d . . . . . H22A H 0.3224 0.7626 0.5470 0.049 Uiso 1 1 calc R U . . . H22B H 0.3536 0.8049 0.6072 0.049 Uiso 1 1 calc R U . . . H22C H 0.4241 0.7626 0.5840 0.049 Uiso 1 1 calc R U . . . O68 O 0.7598(5) 0.4497(4) 0.6639(3) 0.0518(17) Uani 1 1 d . . . . . N21 N 0.5221(5) 0.9435(4) 0.6476(3) 0.0343(16) Uani 1 1 d . . . . . H21A H 0.5736 0.9233 0.6616 0.052 Uiso 1 1 calc R U . . . H21B H 0.4653 0.9324 0.6630 0.052 Uiso 1 1 calc R U . . . H21C H 0.5532 0.9982 0.6556 0.052 Uiso 1 1 calc R U . . . C11 C 0.6563(6) 0.9864(5) 0.5539(3) 0.0312(18) Uani 1 1 d . . . . . O24 O 0.7518(4) 0.8862(3) 0.5438(3) 0.0424(15) Uani 1 1 d . . . . . O47 O 0.9611(4) 0.0187(3) 0.7361(2) 0.0375(14) Uani 1 1 d . . . . . C22 C 1.2274(7) -0.0849(5) 0.6975(4) 0.037(2) Uani 1 1 d . . . . . O35 O 0.5158(5) 0.2217(4) 0.7472(3) 0.0410(14) Uani 1 1 d . . . . . O62 O 0.6943(5) 0.5606(4) 0.7325(3) 0.0432(15) Uani 1 1 d . . . . . N19 N 0.3812(5) 0.0659(4) 0.8264(3) 0.0413(18) Uani 1 1 d . . . . . H19A H 0.3647 0.0111 0.8158 0.062 Uiso 1 1 calc R U . . . H19B H 0.4319 0.0884 0.8101 0.062 Uiso 1 1 calc DR U . . . H19C H 0.3189 0.0776 0.8159 0.062 Uiso 1 1 calc R U . . . C27 C 1.2150(6) 0.4838(4) 0.6794(3) 0.0257(16) Uani 1 1 d . . . . . O54 O 1.2916(5) -0.1188(4) 0.6824(3) 0.0539(18) Uani 1 1 d . . . . . C18 C 0.4721(6) 0.2152(5) 0.6959(4) 0.035(2) Uani 1 1 d . . . . . C10 C 0.4575(6) 0.0909(4) 1.0102(3) 0.0255(17) Uani 1 1 d . . . . . C8 C -0.1644(6) 0.7744(4) 0.9633(3) 0.0261(17) Uani 1 1 d . . . . . C17 C 0.5064(7) 0.1580(5) 0.6526(4) 0.0317(18) Uani 1 1 d . . . . . O61 O 0.4819(5) 0.5396(4) 0.7464(3) 0.0459(15) Uani 1 1 d D . . . . C21 C 1.2251(6) -0.0038(4) 0.6846(3) 0.0277(17) Uani 1 1 d . . . . . Co8 Co 0.55620(8) 0.36824(6) 0.08505(4) 0.0242(2) Uani 1 1 d . . . . . O31 O 0.4869(4) 0.3328(3) 0.0056(2) 0.0285(12) Uani 1 1 d . . . . . O29 O 0.6465(4) 0.4657(3) 0.0733(2) 0.0312(12) Uani 1 1 d . . . . . N31 N 0.4579(5) 0.2682(4) 0.0921(3) 0.0302(15) Uani 1 1 d . . . . . H31A H 0.4002 0.2432 0.0610 0.045 Uiso 1 1 calc R U . . . H31B H 0.4321 0.2810 0.1218 0.045 Uiso 1 1 calc R U . . . H31C H 0.4963 0.2342 0.0968 0.045 Uiso 1 1 calc R U . . . N29 N 0.4452(5) 0.4209(4) 0.0964(3) 0.0359(16) Uani 1 1 d . . . . . H29A H 0.4670 0.4707 0.0915 0.054 Uiso 1 1 calc R U . . . H29B H 0.4390 0.4265 0.1313 0.054 Uiso 1 1 calc R U . . . H29C H 0.3787 0.3897 0.0716 0.054 Uiso 1 1 calc R U . . . N30 N 0.6322(6) 0.4061(4) 0.1653(3) 0.0418(18) Uani 1 1 d . . . . . H30A H 0.6617 0.3691 0.1740 0.063 Uiso 1 1 calc R U . . . H30B H 0.5828 0.4118 0.1847 0.063 Uiso 1 1 calc R U . . . H30C H 0.6869 0.4547 0.1740 0.063 Uiso 1 1 calc R U . . . O32 O 0.4925(5) 0.3782(4) -0.0686(3) 0.0419(14) Uani 1 1 d . . . . . O30 O 0.6544(4) 0.5263(3) 0.0051(3) 0.0390(14) Uani 1 1 d . . . . . N32 N 0.6657(5) 0.3131(4) 0.0704(3) 0.0379(17) Uani 1 1 d . . . . . H32A H 0.6290 0.2609 0.0486 0.057 Uiso 1 1 calc R U . . . H32B H 0.7075 0.3135 0.1030 0.057 Uiso 1 1 calc R U . . . H32C H 0.7102 0.3399 0.0531 0.057 Uiso 1 1 calc R U . . . C16 C 0.5248(6) 0.3882(5) -0.0185(4) 0.0286(17) Uani 1 1 d . . . . . C15 C 0.6158(6) 0.4684(4) 0.0231(4) 0.0302(18) Uani 1 1 d . . . . . H50A H 0.878(3) -0.152(4) 0.650(3) 0.045 Uiso 1 1 d D U . . . H50B H 0.976(6) -0.122(5) 0.624(2) 0.045 Uiso 1 1 d D U . . . H76A H 0.960(3) 0.3478(19) 0.6194(10) 0.045 Uiso 1 1 d D U . . . H76B H 0.860(3) 0.377(4) 0.6359(13) 0.045 Uiso 1 1 d D U . . . H39A H 0.718(5) 0.3368(11) 0.760(3) 0.045 Uiso 1 1 d D U . . . H39B H 0.792(3) 0.294(4) 0.731(3) 0.045 Uiso 1 1 d D U . . . H61A H 0.512(3) 0.500(2) 0.753(2) 0.045 Uiso 1 1 d D U . . . H61B H 0.429(5) 0.531(4) 0.7138(19) 0.045 Uiso 1 1 d D U . . . Co7 Co 0.46022(8) 0.37547(5) 0.55263(4) 0.0216(2) Uani 1 1 d . . . . . O25 O 0.5787(4) 0.3329(3) 0.5433(2) 0.0295(12) Uani 1 1 d . . . . . O27 O 0.5599(4) 0.4769(3) 0.5510(2) 0.0296(12) Uani 1 1 d . . . . . N27 N 0.3998(5) 0.3417(4) 0.4708(3) 0.0334(16) Uani 1 1 d . . . . . H27A H 0.3341 0.3498 0.4621 0.050 Uiso 1 1 calc R U . . . H27B H 0.3896 0.2882 0.4563 0.050 Uiso 1 1 calc R U . . . H27C H 0.4482 0.3717 0.4565 0.050 Uiso 1 1 calc R U . . . N25 N 0.5180(5) 0.4102(4) 0.6342(3) 0.0377(17) Uani 1 1 d . . . . . H25A H 0.5727 0.3902 0.6438 0.057 Uiso 1 1 calc R U . . . H25B H 0.4625 0.3910 0.6489 0.057 Uiso 1 1 calc R U . . . H25C H 0.5452 0.4654 0.6474 0.057 Uiso 1 1 calc R U . . . O26 O 0.7483(4) 0.3718(3) 0.5303(3) 0.0394(14) Uani 1 1 d . . . . . C13 C 0.6660(6) 0.3863(5) 0.5395(3) 0.0276(17) Uani 1 1 d . . . . . N26 N 0.3430(5) 0.4230(4) 0.5604(3) 0.0310(15) Uani 1 1 d . . . . . H26A H 0.3389 0.4330 0.5958 0.046 Uiso 1 1 calc R U . . . H26B H 0.2770 0.3875 0.5371 0.046 Uiso 1 1 calc R U . . . H26C H 0.3592 0.4703 0.5518 0.046 Uiso 1 1 calc R U . . . O28 O 0.7354(4) 0.5317(3) 0.5468(3) 0.0410(15) Uani 1 1 d . . . . . N28 N 0.3716(5) 0.2698(4) 0.5563(3) 0.0318(15) Uani 1 1 d . . . . . H28A H 0.3294 0.2376 0.5218 0.048 Uiso 1 1 calc R U . . . H28B H 0.3271 0.2775 0.5783 0.048 Uiso 1 1 calc R U . . . H28C H 0.4173 0.2454 0.5706 0.048 Uiso 1 1 calc R U . . . C14 C 0.6558(6) 0.4735(4) 0.5469(3) 0.0296(18) Uani 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 O6W 0.087(6) 0.084(6) 0.084(6) 0.046(5) 0.050(5) 0.040(5) O3W 0.057(5) 0.086(6) 0.080(6) 0.023(5) 0.024(4) -0.011(4) O4W 0.087(6) 0.095(7) 0.073(6) 0.008(5) 0.018(5) 0.028(5) O2W 0.076(5) 0.043(4) 0.080(6) 0.025(4) -0.005(4) -0.006(4) O5W 0.073(6) 0.095(6) 0.079(7) 0.014(5) 0.024(5) -0.012(5) O1W 0.191(10) 0.032(4) 0.124(9) 0.028(5) -0.020(7) 0.020(6) O10W 0.131(8) 0.077(6) 0.129(9) 0.054(6) 0.073(7) 0.050(6) O9W 0.223(12) 0.112(8) 0.114(9) 0.069(7) 0.057(9) 0.092(9) O8W 0.297(17) 0.314(19) 0.183(14) 0.185(14) 0.174(14) 0.222(16) O7W 0.154(10) 0.194(13) 0.163(12) 0.121(11) 0.047(9) 0.093(10) Mo1 0.0208(3) 0.0322(3) 0.0322(4) 0.0132(3) 0.0126(3) 0.0124(3) Mo2 0.0203(3) 0.0264(3) 0.0233(4) 0.0114(3) 0.0088(3) 0.0119(3) Mo4 0.0212(3) 0.0276(3) 0.0350(4) 0.0107(3) 0.0055(3) 0.0105(3) Mo6 0.0177(3) 0.0296(3) 0.0311(4) 0.0146(3) 0.0113(3) 0.0108(3) Mo3 0.0267(4) 0.0369(4) 0.0312(4) 0.0187(3) 0.0163(3) 0.0206(3) Mo5 0.0343(4) 0.0496(4) 0.0315(4) 0.0203(3) 0.0160(3) 0.0284(3) Co3 0.0197(5) 0.0178(4) 0.0237(6) 0.0081(4) 0.0085(4) 0.0067(4) Co1 0.0174(5) 0.0167(4) 0.0255(6) 0.0117(4) 0.0077(4) 0.0066(4) Co6 0.0178(5) 0.0178(5) 0.0301(6) 0.0100(4) 0.0091(4) 0.0067(4) Co5 0.0186(5) 0.0279(5) 0.0290(6) 0.0105(4) 0.0103(4) 0.0065(4) Co2 0.0189(5) 0.0134(4) 0.0250(6) 0.0104(4) 0.0075(4) 0.0056(4) Co4 0.0199(5) 0.0168(4) 0.0261(6) 0.0101(4) 0.0096(4) 0.0061(4) O1 0.021(3) 0.022(2) 0.022(3) 0.008(2) 0.005(2) 0.006(2) O60 0.044(4) 0.057(4) 0.044(4) 0.017(3) 0.014(3) 0.023(3) O36 0.052(4) 0.067(5) 0.069(5) 0.017(4) 0.009(4) 0.045(4) O71 0.029(3) 0.032(3) 0.049(4) 0.024(3) 0.019(3) 0.008(2) O11 0.027(3) 0.018(2) 0.030(3) 0.008(2) 0.011(2) 0.007(2) O33 0.026(3) 0.026(3) 0.033(3) 0.010(2) 0.008(2) 0.013(2) O41 0.030(3) 0.016(2) 0.030(3) 0.010(2) 0.007(2) 0.006(2) O46 0.037(3) 0.054(4) 0.032(4) 0.004(3) -0.003(3) 0.012(3) O67 0.092(5) 0.057(4) 0.071(5) 0.036(4) 0.045(5) 0.045(4) O19 0.025(3) 0.024(3) 0.034(3) 0.016(2) 0.009(2) 0.007(2) O7 0.027(3) 0.018(2) 0.026(3) 0.009(2) 0.004(2) 0.007(2) O57 0.037(3) 0.039(3) 0.031(3) 0.012(3) 0.011(3) 0.019(3) O70 0.028(3) 0.024(3) 0.048(4) 0.020(2) 0.019(3) 0.014(2) N13 0.021(3) 0.028(3) 0.028(4) 0.011(3) 0.006(3) 0.010(3) O5 0.021(3) 0.017(2) 0.029(3) 0.012(2) 0.007(2) 0.0024(19) O3 0.020(3) 0.022(2) 0.029(3) 0.013(2) 0.007(2) 0.002(2) O15 0.020(3) 0.023(2) 0.038(3) 0.014(2) 0.012(2) 0.008(2) O2 0.030(3) 0.039(3) 0.024(3) 0.011(2) 0.008(3) 0.013(2) O9 0.027(3) 0.023(3) 0.036(3) 0.014(2) 0.013(2) 0.011(2) O45 0.035(3) 0.051(4) 0.040(4) 0.024(3) 0.022(3) 0.016(3) O12 0.021(3) 0.034(3) 0.047(4) 0.014(3) 0.017(3) 0.013(2) O75 0.027(3) 0.046(3) 0.049(4) 0.031(3) 0.025(3) 0.010(3) N6 0.024(3) 0.022(3) 0.026(4) 0.008(3) 0.005(3) 0.007(3) O21 0.027(3) 0.022(3) 0.046(4) 0.015(2) 0.018(3) 0.009(2) O20 0.035(3) 0.037(3) 0.035(4) 0.018(3) 0.015(3) 0.013(2) O42 0.042(3) 0.034(3) 0.026(3) 0.007(2) -0.003(3) 0.011(3) O17 0.027(3) 0.029(3) 0.035(4) 0.006(2) 0.007(3) 0.005(2) O14 0.028(3) 0.034(3) 0.056(4) 0.019(3) 0.018(3) 0.015(2) O6 0.029(3) 0.029(3) 0.045(4) 0.026(3) 0.013(3) 0.010(2) N12 0.027(3) 0.036(4) 0.026(4) 0.009(3) 0.006(3) 0.010(3) N10 0.027(4) 0.026(3) 0.039(4) 0.009(3) 0.014(3) 0.011(3) N7 0.025(3) 0.021(3) 0.039(4) 0.014(3) 0.011(3) 0.011(3) N3 0.039(4) 0.030(3) 0.037(4) 0.019(3) 0.018(3) 0.026(3) O13 0.022(3) 0.020(2) 0.037(3) 0.014(2) 0.013(2) 0.009(2) O48 0.038(4) 0.102(6) 0.037(4) 0.022(4) 0.012(3) 0.031(4) O8 0.038(3) 0.034(3) 0.023(3) 0.009(2) 0.008(3) 0.014(2) O49 0.055(4) 0.078(5) 0.079(5) 0.056(4) 0.049(4) 0.034(4) C3 0.021(4) 0.018(3) 0.032(5) 0.012(3) 0.013(3) 0.013(3) N5 0.036(4) 0.023(3) 0.032(4) 0.013(3) 0.012(3) 0.016(3) N20 0.022(3) 0.039(4) 0.045(5) 0.021(3) 0.011(3) 0.013(3) C9 0.017(4) 0.029(4) 0.040(5) 0.013(4) 0.018(4) 0.012(3) N2 0.021(3) 0.025(3) 0.033(4) 0.013(3) 0.012(3) 0.010(3) N1 0.022(3) 0.025(3) 0.040(4) 0.017(3) 0.011(3) 0.010(3) O40 0.027(3) 0.031(3) 0.043(4) 0.018(3) 0.012(3) 0.020(2) N8 0.015(3) 0.021(3) 0.032(4) 0.013(3) 0.010(3) 0.006(2) C19 0.028(4) 0.022(4) 0.029(5) 0.007(3) 0.007(4) 0.014(3) O34 0.044(4) 0.056(4) 0.045(4) 0.019(3) 0.011(3) 0.022(3) O43 0.018(3) 0.029(3) 0.031(3) 0.014(2) 0.004(2) 0.004(2) C1 0.021(4) 0.025(4) 0.026(4) 0.012(3) 0.010(3) 0.016(3) O18 0.023(3) 0.032(3) 0.059(4) 0.023(3) 0.019(3) 0.007(2) O55 0.040(3) 0.034(3) 0.043(4) 0.009(3) 0.009(3) 0.025(3) N18 0.028(4) 0.042(4) 0.037(4) 0.020(3) 0.017(3) 0.008(3) C2 0.020(4) 0.023(4) 0.037(5) 0.017(3) 0.014(3) 0.017(3) C4 0.023(4) 0.018(3) 0.026(5) 0.009(3) 0.013(3) 0.011(3) O63 0.058(4) 0.031(3) 0.044(4) 0.018(3) 0.024(3) 0.025(3) N4 0.022(3) 0.035(4) 0.034(4) 0.013(3) 0.006(3) 0.004(3) O4 0.031(3) 0.031(3) 0.040(4) 0.024(3) 0.015(3) 0.014(2) O51 0.033(3) 0.024(3) 0.034(3) 0.016(2) 0.013(3) 0.016(2) O50 0.045(4) 0.048(4) 0.038(4) 0.004(3) 0.021(3) -0.002(3) N11 0.022(3) 0.028(3) 0.036(4) 0.013(3) 0.013(3) 0.009(3) O16 0.024(3) 0.034(3) 0.049(4) 0.024(3) 0.015(3) 0.002(2) O76 0.038(3) 0.037(3) 0.039(4) 0.012(3) 0.012(3) 0.018(3) O44 0.046(4) 0.038(3) 0.049(4) 0.032(3) 0.009(3) 0.005(3) N24 0.032(4) 0.029(3) 0.032(4) 0.006(3) 0.008(3) 0.015(3) N23 0.028(4) 0.032(3) 0.043(4) 0.015(3) 0.016(3) 0.017(3) C12 0.019(4) 0.028(4) 0.031(5) 0.007(3) -0.001(3) 0.005(3) O73 0.028(3) 0.031(3) 0.067(4) 0.013(3) 0.020(3) 0.020(3) N9 0.032(4) 0.023(3) 0.024(4) 0.007(3) 0.008(3) 0.007(3) O22 0.024(3) 0.041(3) 0.060(4) 0.030(3) 0.012(3) 0.001(3) N16 0.037(4) 0.033(4) 0.034(4) 0.016(3) 0.010(3) 0.005(3) O64 0.058(4) 0.035(3) 0.038(4) 0.004(3) 0.008(3) 0.006(3) O37 0.036(3) 0.068(4) 0.039(4) 0.013(3) 0.020(3) 0.025(3) C7 0.020(4) 0.027(4) 0.024(4) 0.007(3) 0.009(3) 0.006(3) C26 0.034(4) 0.031(4) 0.029(5) 0.013(4) 0.013(4) 0.016(4) N17 0.031(4) 0.034(4) 0.046(5) 0.010(3) 0.012(3) 0.008(3) O38 0.044(4) 0.056(4) 0.067(5) 0.040(4) 0.026(4) 0.011(3) O65 0.035(3) 0.037(3) 0.039(4) 0.017(3) 0.015(3) 0.014(3) C5 0.021(4) 0.025(4) 0.037(5) 0.017(3) 0.009(3) 0.011(3) C20 0.031(4) 0.029(4) 0.027(5) 0.010(3) 0.012(4) 0.014(3) C28 0.029(4) 0.025(4) 0.043(5) 0.011(4) 0.015(4) 0.007(3) O69 0.031(3) 0.037(3) 0.051(4) 0.012(3) 0.018(3) 0.025(3) O59 0.035(3) 0.053(4) 0.059(5) 0.023(3) 0.008(3) -0.005(3) O66 0.060(4) 0.036(3) 0.042(4) 0.022(3) 0.008(3) 0.013(3) O72 0.036(3) 0.028(3) 0.061(4) 0.026(3) 0.028(3) 0.019(2) N14 0.036(4) 0.025(3) 0.042(4) 0.010(3) 0.017(3) 0.016(3) O10 0.033(3) 0.030(3) 0.067(4) 0.030(3) 0.018(3) 0.005(2) O56 0.044(4) 0.046(4) 0.076(5) 0.019(3) 0.011(3) 0.034(3) O52 0.036(3) 0.042(3) 0.046(4) 0.016(3) 0.023(3) 0.005(3) O74 0.031(3) 0.068(4) 0.039(4) 0.017(3) 0.001(3) 0.017(3) O39 0.033(3) 0.024(3) 0.063(5) 0.010(3) 0.019(3) 0.003(2) C6 0.022(4) 0.026(4) 0.027(4) 0.012(3) 0.007(3) 0.008(3) C24 0.015(4) 0.039(4) 0.033(5) 0.023(4) 0.005(3) 0.004(3) N15 0.025(3) 0.025(3) 0.042(4) 0.016(3) 0.013(3) 0.007(3) O23 0.018(3) 0.021(3) 0.056(4) 0.020(2) 0.012(3) 0.011(2) O53 0.068(4) 0.059(4) 0.098(6) 0.061(4) 0.062(4) 0.052(4) C23 0.017(4) 0.022(4) 0.048(6) 0.008(4) 0.009(4) 0.008(3) O58 0.033(3) 0.058(4) 0.046(4) 0.030(3) 0.011(3) 0.018(3) C25 0.048(5) 0.024(4) 0.038(5) 0.014(4) 0.025(5) 0.023(4) N22 0.026(4) 0.029(3) 0.045(5) 0.018(3) 0.013(3) 0.006(3) O68 0.054(4) 0.069(4) 0.036(4) 0.005(3) 0.015(3) 0.035(3) N21 0.033(4) 0.038(4) 0.032(4) 0.013(3) 0.005(3) 0.012(3) C11 0.025(4) 0.029(4) 0.031(5) 0.011(3) 0.000(4) 0.001(3) O24 0.024(3) 0.043(3) 0.061(4) 0.009(3) 0.019(3) 0.015(3) O47 0.036(3) 0.040(3) 0.048(4) 0.010(3) 0.020(3) 0.027(3) C22 0.031(5) 0.043(5) 0.043(6) 0.016(4) 0.014(4) 0.019(4) O35 0.031(3) 0.050(4) 0.040(4) 0.003(3) 0.009(3) 0.020(3) O62 0.042(3) 0.052(4) 0.052(4) 0.022(3) 0.021(3) 0.031(3) N19 0.026(4) 0.057(5) 0.033(4) 0.007(3) 0.014(3) 0.006(3) C27 0.022(4) 0.027(4) 0.027(4) 0.010(3) 0.003(3) 0.009(3) O54 0.056(4) 0.065(4) 0.070(5) 0.026(4) 0.030(4) 0.050(4) C18 0.018(4) 0.035(4) 0.057(6) 0.011(4) 0.006(4) 0.019(3) C10 0.021(4) 0.028(4) 0.036(5) 0.013(3) 0.017(4) 0.013(3) C8 0.020(4) 0.025(4) 0.034(5) 0.014(3) 0.009(3) 0.003(3) C17 0.029(4) 0.027(4) 0.042(6) 0.013(4) 0.015(4) 0.009(3) O61 0.051(4) 0.042(3) 0.053(5) 0.022(3) 0.019(3) 0.018(3) C21 0.024(4) 0.028(4) 0.029(5) 0.009(3) 0.010(4) 0.005(3) Co8 0.0191(5) 0.0242(5) 0.0288(6) 0.0087(4) 0.0090(5) 0.0046(4) O31 0.031(3) 0.027(3) 0.026(3) 0.008(2) 0.008(2) 0.007(2) O29 0.029(3) 0.029(3) 0.032(3) 0.008(2) 0.008(3) 0.006(2) N31 0.022(3) 0.027(3) 0.045(4) 0.013(3) 0.017(3) 0.006(3) N29 0.030(4) 0.030(4) 0.046(5) 0.007(3) 0.014(3) 0.010(3) N30 0.036(4) 0.056(5) 0.029(4) 0.012(3) 0.008(3) 0.010(3) O32 0.040(3) 0.053(4) 0.035(4) 0.021(3) 0.010(3) 0.014(3) O30 0.032(3) 0.033(3) 0.059(4) 0.025(3) 0.019(3) 0.009(2) N32 0.032(4) 0.041(4) 0.050(5) 0.020(3) 0.020(4) 0.014(3) C16 0.027(4) 0.031(4) 0.034(5) 0.011(4) 0.014(4) 0.014(3) C15 0.017(4) 0.027(4) 0.044(6) 0.008(4) 0.014(4) 0.002(3) Co7 0.0159(5) 0.0181(5) 0.0320(6) 0.0089(4) 0.0098(4) 0.0046(4) O25 0.022(3) 0.018(2) 0.052(4) 0.011(2) 0.016(3) 0.006(2) O27 0.028(3) 0.022(3) 0.048(4) 0.015(2) 0.022(3) 0.011(2) N27 0.030(4) 0.036(4) 0.035(4) 0.009(3) 0.009(3) 0.015(3) N25 0.034(4) 0.050(4) 0.026(4) 0.009(3) 0.010(3) 0.011(3) O26 0.023(3) 0.046(3) 0.059(4) 0.018(3) 0.022(3) 0.017(3) C13 0.027(4) 0.033(4) 0.028(5) 0.012(3) 0.008(4) 0.016(3) N26 0.026(3) 0.029(3) 0.043(4) 0.011(3) 0.017(3) 0.012(3) O28 0.027(3) 0.036(3) 0.065(4) 0.030(3) 0.016(3) 0.004(2) N28 0.022(3) 0.024(3) 0.047(5) 0.017(3) 0.010(3) 0.001(3) C14 0.026(4) 0.023(4) 0.038(5) 0.011(3) 0.011(4) 0.004(3) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Mo Mo -1.6832 0.6857 '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 O38 Mo1 O37 103.4(3) . . ? O38 Mo1 O40 104.0(3) . . ? O37 Mo1 O40 102.5(2) . . ? O38 Mo1 O35 95.4(3) . . ? O37 Mo1 O35 88.1(2) . . ? O40 Mo1 O35 154.8(2) . . ? O38 Mo1 O33 93.4(3) . . ? O37 Mo1 O33 156.4(2) . . ? O40 Mo1 O33 89.2(2) . . ? O35 Mo1 O33 73.6(2) . . ? O38 Mo1 O39 167.4(3) . . ? O37 Mo1 O39 85.4(3) . . ? O40 Mo1 O39 82.4(2) . . ? O35 Mo1 O39 75.7(2) . . ? O33 Mo1 O39 75.7(2) . . ? O46 Mo2 O45 104.4(3) . . ? O46 Mo2 O40 97.5(3) . . ? O45 Mo2 O40 98.1(2) . . ? O46 Mo2 O47 93.3(3) . . ? O45 Mo2 O47 94.7(2) . . ? O40 Mo2 O47 160.7(2) . . ? O46 Mo2 O43 95.0(2) . . ? O45 Mo2 O43 159.9(2) . . ? O40 Mo2 O43 84.40(19) . . ? O47 Mo2 O43 78.7(2) . . ? O46 Mo2 O41 166.7(2) . . ? O45 Mo2 O41 88.1(2) . . ? O40 Mo2 O41 85.0(2) . . ? O47 Mo2 O41 81.0(2) . . ? O43 Mo2 O41 72.13(18) . . ? O60 Mo4 O59 103.8(3) . . ? O60 Mo4 O62 105.6(3) . . ? O59 Mo4 O62 99.3(3) . . ? O60 Mo4 O55 92.5(2) . . ? O59 Mo4 O55 94.9(3) . . ? O62 Mo4 O55 153.5(3) . . ? O60 Mo4 O57 160.0(2) . . ? O59 Mo4 O57 92.0(3) . . ? O62 Mo4 O57 83.4(2) . . ? O55 Mo4 O57 73.8(2) . . ? O60 Mo4 O61 86.6(3) . . ? O59 Mo4 O61 168.5(3) . . ? O62 Mo4 O61 82.3(2) . . ? O55 Mo4 O61 79.5(2) . . ? O57 Mo4 O61 76.8(2) . . ? O74 Mo6 O75 101.7(3) . . ? O74 Mo6 O69 103.4(3) . . ? O75 Mo6 O69 105.9(2) . . ? O74 Mo6 O72 93.3(3) . . ? O75 Mo6 O72 91.2(2) . . ? O69 Mo6 O72 152.8(2) . . ? O74 Mo6 O70 95.1(3) . . ? O75 Mo6 O70 158.2(2) . . ? O69 Mo6 O70 83.3(2) . . ? O72 Mo6 O70 73.87(18) . . ? O74 Mo6 O76 170.5(2) . . ? O75 Mo6 O76 81.7(2) . . ? O69 Mo6 O76 83.9(2) . . ? O72 Mo6 O76 77.7(2) . . ? O70 Mo6 O76 79.7(2) . . ? O49 Mo3 O48 101.8(3) . . ? O49 Mo3 O47 105.9(3) . . ? O48 Mo3 O47 101.5(3) . . ? O49 Mo3 O53 90.1(3) . . ? O48 Mo3 O53 93.2(3) . . ? O47 Mo3 O53 155.4(2) . . ? O49 Mo3 O51 157.3(3) . . ? O48 Mo3 O51 94.3(3) . . ? O47 Mo3 O51 86.2(2) . . ? O53 Mo3 O51 72.97(19) . . ? O49 Mo3 O50 83.3(3) . . ? O48 Mo3 O50 169.6(2) . . ? O47 Mo3 O50 85.6(3) . . ? O53 Mo3 O50 77.6(3) . . ? O51 Mo3 O50 78.4(2) . . ? O67 Mo5 O68 105.3(3) . . ? O67 Mo5 O62 100.5(3) . . ? O68 Mo5 O62 98.0(3) . . ? O67 Mo5 O69 94.7(3) . . ? O68 Mo5 O69 90.7(2) . . ? O62 Mo5 O69 159.8(2) . . ? O67 Mo5 O65 159.8(3) . . ? O68 Mo5 O65 93.8(3) . . ? O62 Mo5 O65 83.0(2) . . ? O69 Mo5 O65 78.2(2) . . ? O67 Mo5 O63 87.1(3) . . ? O68 Mo5 O63 164.3(3) . . ? O62 Mo5 O63 89.0(2) . . ? O69 Mo5 O63 78.5(2) . . ? O65 Mo5 O63 73.0(2) . . ? O11 Co3 O9 84.89(19) . . ? O11 Co3 N11 89.8(2) . . ? O9 Co3 N11 173.8(2) . . ? O11 Co3 N9 91.7(2) . . ? O9 Co3 N9 87.6(2) . . ? N11 Co3 N9 89.4(3) . . ? O11 Co3 N10 176.8(2) . . ? O9 Co3 N10 92.5(2) . . ? N11 Co3 N10 92.9(2) . . ? N9 Co3 N10 89.9(3) . . ? O11 Co3 N12 88.3(2) . . ? O9 Co3 N12 91.6(2) . . ? N11 Co3 N12 91.5(3) . . ? N9 Co3 N12 179.2(3) . . ? N10 Co3 N12 90.0(3) . . ? O3 Co1 O1 85.4(2) . . ? O3 Co1 N2 174.4(2) . . ? O1 Co1 N2 89.2(2) . . ? O3 Co1 N4 92.1(2) . . ? O1 Co1 N4 177.5(2) . . ? N2 Co1 N4 93.3(3) . . ? O3 Co1 N3 89.6(2) . . ? O1 Co1 N3 89.5(2) . . ? N2 Co1 N3 89.4(2) . . ? N4 Co1 N3 90.5(3) . . ? O3 Co1 N1 89.7(2) . . ? O1 Co1 N1 89.3(2) . . ? N2 Co1 N1 91.3(2) . . ? N4 Co1 N1 90.7(3) . . ? N3 Co1 N1 178.6(3) . . ? O21 Co6 O23 85.2(2) . . ? O21 Co6 N22 175.4(2) . . ? O23 Co6 N22 90.4(2) . . ? O21 Co6 N23 91.8(2) . . ? O23 Co6 N23 176.5(2) . . ? N22 Co6 N23 92.6(3) . . ? O21 Co6 N21 89.3(3) . . ? O23 Co6 N21 92.4(3) . . ? N22 Co6 N21 89.3(3) . . ? N23 Co6 N21 89.3(3) . . ? O21 Co6 N24 90.6(2) . . ? O23 Co6 N24 89.7(2) . . ? N22 Co6 N24 91.0(3) . . ? N23 Co6 N24 88.5(3) . . ? N21 Co6 N24 177.8(3) . . ? O19 Co5 O17 85.7(2) . . ? O19 Co5 N19 176.2(3) . . ? O17 Co5 N19 90.7(3) . . ? O19 Co5 N18 90.5(2) . . ? O17 Co5 N18 176.2(3) . . ? N19 Co5 N18 93.1(3) . . ? O19 Co5 N17 88.6(3) . . ? O17 Co5 N17 90.2(2) . . ? N19 Co5 N17 90.1(3) . . ? N18 Co5 N17 89.8(3) . . ? O19 Co5 N20 90.0(2) . . ? O17 Co5 N20 89.8(2) . . ? N19 Co5 N20 91.3(3) . . ? N18 Co5 N20 90.1(3) . . ? N17 Co5 N20 178.6(3) . . ? O5 Co2 O7 84.8(2) . . ? O5 Co2 N8 174.7(2) . . ? O7 Co2 N8 90.1(2) . . ? O5 Co2 N6 92.5(2) . . ? O7 Co2 N6 177.3(2) . . ? N8 Co2 N6 92.6(3) . . ? O5 Co2 N5 89.3(2) . . ? O7 Co2 N5 88.3(2) . . ? N8 Co2 N5 89.1(2) . . ? N6 Co2 N5 91.8(3) . . ? O5 Co2 N7 88.9(2) . . ? O7 Co2 N7 89.8(2) . . ? N8 Co2 N7 92.6(2) . . ? N6 Co2 N7 89.9(3) . . ? N5 Co2 N7 177.5(3) . . ? O15 Co4 O13 85.28(19) . . ? O15 Co4 N15 174.9(2) . . ? O13 Co4 N15 90.5(2) . . ? O15 Co4 N14 91.8(2) . . ? O13 Co4 N14 176.3(2) . . ? N15 Co4 N14 92.5(3) . . ? O15 Co4 N13 90.5(2) . . ? O13 Co4 N13 87.4(2) . . ? N15 Co4 N13 92.2(3) . . ? N14 Co4 N13 90.5(3) . . ? O15 Co4 N16 87.2(2) . . ? O13 Co4 N16 90.4(3) . . ? N15 Co4 N16 89.9(3) . . ? N14 Co4 N16 91.6(3) . . ? N13 Co4 N16 177.0(2) . . ? C1 O1 Co1 112.9(5) . . ? C6 O11 Co3 113.5(4) . . ? C17 O33 Mo1 119.1(5) . . ? C19 O41 Mo2 117.8(4) . . ? C10 O19 Co5 112.8(5) . . ? C4 O7 Co2 114.3(5) . . ? C24 O57 Mo4 117.1(5) . . ? C27 O70 Mo6 116.9(4) . . ? C3 O5 Co2 113.6(4) . . ? C2 O3 Co1 113.1(4) . . ? C8 O15 Co4 113.2(4) . . ? C5 O9 Co3 113.4(4) . . ? C11 O21 Co6 113.3(4) . . ? C9 O17 Co5 112.8(5) . . ? C7 O13 Co4 113.4(4) . . ? O6 C3 O5 125.6(7) . . ? O6 C3 C4 120.0(7) . . ? O5 C3 C4 114.4(6) . . ? O18 C9 O17 125.1(8) . . ? O18 C9 C10 120.4(8) . . ? O17 C9 C10 114.5(6) . . ? Mo1 O40 Mo2 154.7(3) . . ? O42 C19 O41 127.8(7) . . ? O42 C19 C20 120.0(7) . . ? O41 C19 C20 112.2(6) . . ? C20 O43 Mo2 118.6(4) . . ? O2 C1 O1 124.0(7) . . ? O2 C1 C2 121.9(6) . . ? O1 C1 C2 114.1(6) . . ? C23 O55 Mo4 121.8(5) . . ? O4 C2 O3 125.1(7) . . ? O4 C2 C1 120.3(7) . . ? O3 C2 C1 114.5(6) . . ? O8 C4 O7 124.7(7) . . ? O8 C4 C3 122.4(6) . . ? O7 C4 C3 112.9(6) . . ? C25 O63 Mo5 116.0(5) . . ? C21 O51 Mo3 119.1(4) . . ? O24 C12 O23 125.3(7) . . ? O24 C12 C11 121.8(7) . . ? O23 C12 C11 112.8(6) . . ? O14 C7 O13 125.9(7) . . ? O14 C7 C8 119.5(6) . . ? O13 C7 C8 114.6(6) . . ? O66 C26 O65 124.9(7) . . ? O66 C26 C25 118.8(8) . . ? O65 C26 C25 116.3(7) . . ? C26 O65 Mo5 116.9(5) . . ? O10 C5 O9 125.5(6) . . ? O10 C5 C6 121.2(6) . . ? O9 C5 C6 113.3(6) . . ? O44 C20 O43 126.9(7) . . ? O44 C20 C19 118.6(7) . . ? O43 C20 C19 114.5(6) . . ? O73 C28 O72 126.3(7) . . ? O73 C28 C27 121.3(6) . . ? O72 C28 C27 112.4(6) . . ? Mo6 O69 Mo5 154.8(3) . . ? C28 O72 Mo6 119.6(4) . . ? O12 C6 O11 124.8(6) . . ? O12 C6 C5 120.4(6) . . ? O11 C6 C5 114.8(6) . . ? O58 C24 O57 124.6(8) . . ? O58 C24 C23 122.2(7) . . ? O57 C24 C23 113.1(7) . . ? C12 O23 Co6 113.4(4) . . ? C22 O53 Mo3 121.3(5) . . ? O56 C23 O55 127.5(8) . . ? O56 C23 C24 119.7(8) . . ? O55 C23 C24 112.6(6) . . ? O64 C25 O63 127.8(8) . . ? O64 C25 C26 120.4(7) . . ? O63 C25 C26 111.7(8) . . ? O22 C11 O21 126.1(7) . . ? O22 C11 C12 119.1(7) . . ? O21 C11 C12 114.7(6) . . ? Mo3 O47 Mo2 173.4(4) . . ? O54 C22 O53 126.5(8) . . ? O54 C22 C21 120.5(7) . . ? O53 C22 C21 113.0(6) . . ? C18 O35 Mo1 119.5(5) . . ? Mo4 O62 Mo5 143.7(3) . . ? O71 C27 O70 125.8(7) . . ? O71 C27 C28 119.2(6) . . ? O70 C27 C28 115.0(6) . . ? O36 C18 O35 126.2(8) . . ? O36 C18 C17 119.3(9) . . ? O35 C18 C17 114.4(6) . . ? O20 C10 O19 124.1(7) . . ? O20 C10 C9 122.0(7) . . ? O19 C10 C9 113.9(7) . . ? O16 C8 O15 125.8(7) . . ? O16 C8 C7 120.7(6) . . ? O15 C8 C7 113.4(5) . . ? O34 C17 O33 127.2(7) . . ? O34 C17 C18 121.0(7) . . ? O33 C17 C18 111.8(7) . . ? O52 C21 O51 126.0(7) . . ? O52 C21 C22 121.0(7) . . ? O51 C21 C22 113.0(6) . . ? O31 Co8 O29 85.2(2) . . ? O31 Co8 N31 91.1(3) . . ? O29 Co8 N31 176.2(3) . . ? O31 Co8 N30 177.8(2) . . ? O29 Co8 N30 93.0(3) . . ? N31 Co8 N30 90.6(3) . . ? O31 Co8 N29 89.1(3) . . ? O29 Co8 N29 89.4(2) . . ? N31 Co8 N29 89.4(3) . . ? N30 Co8 N29 92.2(3) . . ? O31 Co8 N32 88.7(3) . . ? O29 Co8 N32 90.6(2) . . ? N31 Co8 N32 90.5(3) . . ? N30 Co8 N32 90.0(3) . . ? N29 Co8 N32 177.8(3) . . ? C16 O31 Co8 113.1(5) . . ? C15 O29 Co8 113.4(5) . . ? O32 C16 O31 123.8(7) . . ? O32 C16 C15 122.8(7) . . ? O31 C16 C15 113.4(7) . . ? O30 C15 O29 126.8(7) . . ? O30 C15 C16 118.8(8) . . ? O29 C15 C16 114.4(6) . . ? O27 Co7 O25 85.39(19) . . ? O27 Co7 N28 174.6(2) . . ? O25 Co7 N28 89.6(2) . . ? O27 Co7 N25 90.1(3) . . ? O25 Co7 N25 91.8(3) . . ? N28 Co7 N25 88.0(3) . . ? O27 Co7 N26 91.9(2) . . ? O25 Co7 N26 177.1(2) . . ? N28 Co7 N26 93.1(3) . . ? N25 Co7 N26 89.4(3) . . ? O27 Co7 N27 89.8(3) . . ? O25 Co7 N27 89.4(2) . . ? N28 Co7 N27 92.2(3) . . ? N25 Co7 N27 178.8(3) . . ? N26 Co7 N27 89.4(3) . . ? C13 O25 Co7 113.5(4) . . ? C14 O27 Co7 113.4(4) . . ? O26 C13 O25 124.9(7) . . ? O26 C13 C14 121.9(7) . . ? O25 C13 C14 113.1(6) . . ? O28 C14 O27 125.6(7) . . ? O28 C14 C13 120.1(6) . . ? O27 C14 C13 114.3(6) . . ? 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 Mo1 O38 1.697(5) . ? Mo1 O37 1.706(6) . ? Mo1 O40 1.853(4) . ? Mo1 O35 2.098(5) . ? Mo1 O33 2.147(5) . ? Mo1 O39 2.338(5) . ? Mo2 O46 1.694(6) . ? Mo2 O45 1.700(5) . ? Mo2 O40 1.924(4) . ? Mo2 O47 1.993(5) . ? Mo2 O43 2.158(5) . ? Mo2 O41 2.198(5) . ? Mo4 O60 1.687(6) . ? Mo4 O59 1.703(5) . ? Mo4 O62 1.881(5) . ? Mo4 O55 2.070(5) . ? Mo4 O57 2.163(6) . ? Mo4 O61 2.286(6) . ? Mo6 O74 1.697(6) . ? Mo6 O75 1.702(5) . ? Mo6 O69 1.798(5) . ? Mo6 O72 2.114(5) . ? Mo6 O70 2.185(5) . ? Mo6 O76 2.339(6) . ? Mo3 O49 1.696(6) . ? Mo3 O48 1.699(7) . ? Mo3 O47 1.800(5) . ? Mo3 O53 2.124(5) . ? Mo3 O51 2.170(5) . ? Mo3 O50 2.277(6) . ? Mo5 O67 1.699(6) . ? Mo5 O68 1.723(6) . ? Mo5 O62 1.896(5) . ? Mo5 O69 2.010(5) . ? Mo5 O65 2.156(5) . ? Mo5 O63 2.208(6) . ? Co3 O11 1.911(5) . ? Co3 O9 1.917(5) . ? Co3 N11 1.940(5) . ? Co3 N9 1.941(6) . ? Co3 N10 1.943(5) . ? Co3 N12 1.955(6) . ? Co1 O3 1.905(4) . ? Co1 O1 1.914(5) . ? Co1 N2 1.926(5) . ? Co1 N4 1.942(6) . ? Co1 N3 1.955(5) . ? Co1 N1 1.956(5) . ? Co6 O21 1.903(5) . ? Co6 O23 1.914(4) . ? Co6 N22 1.926(6) . ? Co6 N23 1.937(5) . ? Co6 N21 1.943(7) . ? Co6 N24 1.970(6) . ? Co5 O19 1.901(5) . ? Co5 O17 1.908(5) . ? Co5 N19 1.932(7) . ? Co5 N18 1.938(6) . ? Co5 N17 1.964(6) . ? Co5 N20 1.973(6) . ? Co2 O5 1.910(4) . ? Co2 O7 1.910(5) . ? Co2 N8 1.927(5) . ? Co2 N6 1.940(6) . ? Co2 N5 1.957(5) . ? Co2 N7 1.967(5) . ? Co4 O15 1.911(5) . ? Co4 O13 1.913(4) . ? Co4 N15 1.926(5) . ? Co4 N14 1.939(5) . ? Co4 N13 1.943(6) . ? Co4 N16 1.949(7) . ? O1 C1 1.272(8) . ? O36 C18 1.217(9) . ? O71 C27 1.229(8) . ? O11 C6 1.273(8) . ? O33 C17 1.295(9) . ? O41 C19 1.292(8) . ? O19 C10 1.296(8) . ? O7 C4 1.278(8) . ? O57 C24 1.298(8) . ? O70 C27 1.271(8) . ? O5 C3 1.271(8) . ? O3 C2 1.269(9) . ? O15 C8 1.278(8) . ? O2 C1 1.222(8) . ? O9 C5 1.291(8) . ? O12 C6 1.235(8) . ? O21 C11 1.268(9) . ? O20 C10 1.213(9) . ? O42 C19 1.211(9) . ? O17 C9 1.279(9) . ? O14 C7 1.240(8) . ? O6 C3 1.221(8) . ? O13 C7 1.256(8) . ? O8 C4 1.211(9) . ? C3 C4 1.553(9) . ? C9 O18 1.225(8) . ? C9 C10 1.535(11) . ? C19 C20 1.551(10) . ? O34 C17 1.218(10) . ? O43 C20 1.266(9) . ? C1 C2 1.543(10) . ? O55 C23 1.278(10) . ? C2 O4 1.223(8) . ? O63 C25 1.298(9) . ? O51 C21 1.288(8) . ? O16 C8 1.217(8) . ? O44 C20 1.222(8) . ? C12 O24 1.205(8) . ? C12 O23 1.282(8) . ? C12 C11 1.552(10) . ? O73 C28 1.206(8) . ? O22 C11 1.223(8) . ? O64 C25 1.203(10) . ? C7 C8 1.558(9) . ? C26 O66 1.205(9) . ? C26 O65 1.287(9) . ? C26 C25 1.541(10) . ? C5 O10 1.216(8) . ? C5 C6 1.539(9) . ? C28 O72 1.306(8) . ? C28 C27 1.548(10) . ? O56 C23 1.195(9) . ? O52 C21 1.209(8) . ? C24 O58 1.229(9) . ? C24 C23 1.540(11) . ? O53 C22 1.279(9) . ? C22 O54 1.217(9) . ? C22 C21 1.549(11) . ? O35 C18 1.275(10) . ? C18 C17 1.532(11) . ? Co8 O31 1.908(5) . ? Co8 O29 1.911(5) . ? Co8 N31 1.933(5) . ? Co8 N30 1.940(7) . ? Co8 N29 1.942(6) . ? Co8 N32 1.970(6) . ? O31 C16 1.303(9) . ? O29 C15 1.274(9) . ? O32 C16 1.211(9) . ? O30 C15 1.233(9) . ? C16 C15 1.541(10) . ? Co7 O27 1.901(5) . ? Co7 O25 1.909(4) . ? Co7 N28 1.928(5) . ? Co7 N25 1.939(7) . ? Co7 N26 1.942(5) . ? Co7 N27 1.949(7) . ? O25 C13 1.285(8) . ? O27 C14 1.275(8) . ? O26 C13 1.210(8) . ? C13 C14 1.552(10) . ? O28 C14 1.231(8) . ?