70
1a_from_xrd_TURBOMOLE v7.4.1_final
Cu -3.528013 -0.050483 -0.012364
Cu 3.464582 -0.241880 -0.580501
Cl -2.906923 -2.045110 -0.408431
Cl 2.630133 0.698953 -2.294601
N -4.118261 1.755599 0.339422
N -1.880566 2.418983 0.289428
N 0.076987 1.488183 -0.320711
H 0.744783 1.231109 -1.038472
N 2.075996 -1.410537 1.784142
N 4.239563 -1.114323 0.959702
N -0.014628 -1.170604 0.982301
H -0.800544 -1.526503 0.450588
C -1.116059 1.998550 -0.666153
C -3.573909 4.065361 0.692505
H -2.808595 4.825962 0.750650
C -3.182671 2.743742 0.392196
C -5.428277 2.041640 0.536842
C -5.852798 3.327493 0.808740
H -6.903472 3.526681 0.964251
C 0.482962 1.266863 1.052990
H 0.280766 2.159317 1.649196
H 1.558647 1.092437 1.046033
C 1.147974 -1.842326 0.992323
C -2.787031 2.585342 -2.518352
H -3.556048 1.892433 -2.180238
H -2.877512 2.679007 -3.601761
H -2.988000 3.565042 -2.083882
C 3.399601 -1.622179 1.903757
C -4.902823 4.349922 0.890601
H -5.214118 5.364321 1.108593
C -1.377706 2.080419 -2.187872
C -0.226192 0.069447 1.701895
H 0.127120 -0.032378 2.730339
H -1.300593 0.250427 1.721581
C 5.582197 -1.226171 1.106027
C -6.384295 0.889407 0.444580
H -6.317383 0.416110 -0.538154
H -7.411812 1.211016 0.608799
H -6.132779 0.124779 1.183643
C 1.183470 -3.104347 0.098835
C 3.930315 -2.235641 3.058023
H 3.242027 -2.610824 3.801641
C 5.291733 -2.348473 3.200061
H 5.707911 -2.830328 4.076491
C 6.423230 -0.646888 0.007611
H 6.176727 -1.115137 -0.948685
H 7.485392 -0.787899 0.202627
H 6.224336 0.422082 -0.101289
C 6.138825 -1.841106 2.210370
H 7.213017 -1.915189 2.301886
C -1.200017 0.681251 -2.813937
H -0.178326 0.313623 -2.728265
H -1.442186 0.732379 -3.877406
H -1.866618 -0.045977 -2.345643
C 0.789839 -2.724773 -1.344210
H -0.237154 -2.369100 -1.415660
H 0.876028 -3.607342 -1.981150
H 1.450296 -1.950760 -1.740340
C -0.354908 3.068994 -2.790637
H -0.465719 4.060710 -2.345722
H -0.530787 3.157483 -3.864760
H 0.673304 2.739364 -2.650125
C 0.172309 -4.118701 0.677707
H 0.434015 -4.384510 1.704540
H 0.192389 -5.029460 0.075804
H -0.847782 -3.737091 0.667843
C 2.566561 -3.765753 0.066708
H 3.313441 -3.121660 -0.395545
H 2.502032 -4.678570 -0.527750
H 2.916038 -4.042407 1.061412
70
1b_TURBOMOLE v7.4.1_final
Cu -3.485716 -1.417268 0.267879
N -4.638828 0.110860 -0.060239
N -2.657965 1.231261 -0.081196
C -1.762552 2.109439 0.265294
C -3.979750 1.274030 -0.328132
C -5.964468 -0.002210 -0.279770
N -0.488168 1.792548 0.004717
H 0.266395 2.431196 0.228890
C -1.959656 3.445662 1.024624
C -4.674181 2.327663 -0.959192
C -6.589424 -1.318944 0.075089
C -6.694290 1.036470 -0.833605
C -0.844607 3.615266 2.083133
C -1.862431 4.611727 0.021057
C -3.301606 3.480070 1.772358
C -6.023398 2.203007 -1.201256
Cu 3.487724 1.418318 -0.241155
N 4.644364 -0.114402 0.050254
C 3.989624 -1.278801 0.323496
C 5.974806 -0.004906 0.240936
N 2.662854 -1.233425 0.103891
C 1.761749 -2.108438 -0.235921
N 0.491432 -1.792752 0.045394
H -0.266438 -2.429111 -0.173942
C 1.946211 -3.439201 -1.008287
C 4.696033 -2.337651 0.931990
C 6.050592 -2.216938 1.144558
C 3.273057 -3.465413 -1.782794
C 0.811053 -3.603883 -2.046079
C 1.870869 -4.612639 -0.011611
C 6.715155 -1.048931 0.770220
C 6.593883 1.313542 -0.117898
C 0.077596 -0.518354 0.589563
C -0.068112 0.518943 -0.536138
H 1.970687 -5.556927 -0.551412
H 2.666192 -4.569133 0.732727
H 0.914100 -4.621067 0.512116
H 3.297015 -4.354706 -2.414871
H 4.144643 -3.502383 -1.135924
H 3.368572 -2.590014 -2.427788
H 1.010511 -4.491517 -2.648613
H 0.762930 -2.743152 -2.715805
H -0.170889 -3.740752 -1.592524
H 6.188278 2.106062 0.516503
H 6.349718 1.578120 -1.148559
H 7.676702 1.291546 -0.002338
H 7.779425 -0.936775 0.920317
H 6.598696 -3.030426 1.604565
H 4.160344 -3.224140 1.232788
H -2.641826 4.562943 -0.739697
H -0.894842 4.615934 -0.482399
H -1.973217 5.560004 0.551689
H 0.146321 3.745443 1.647567
H -1.052896 4.508295 2.674693
H -0.812433 2.759713 2.760392
H -4.159966 3.514842 1.107808
H -3.336107 4.373601 2.397929
H -3.412280 2.609219 2.421029
H -6.370727 -1.573862 1.113898
H -7.669007 -1.300644 -0.067885
H -6.166070 -2.116017 -0.541771
H -4.133227 3.212834 -1.254543
H -6.562321 3.012089 -1.679545
H 0.894372 0.667258 -1.024649
H -0.792468 0.165680 -1.268171
H 0.804892 -0.167776 1.320083
H -0.884252 -0.664547 1.080149
H -7.754653 0.921141 -1.007185
Cl -2.364620 -3.239740 0.342974
Cl 2.366596 3.242120 -0.279680
70
1c_TURBOMOLE v7.4.1_final
C 2.315575 4.279884 1.166481
C 3.126049 5.248888 1.711320
C 2.794748 2.961324 1.058810
N 1.998435 1.962369 0.615044
C 2.117611 1.120613 -0.359088
N 1.440575 -0.037094 -0.261381
H 1.509765 -0.688514 -1.019976
C 0.760045 -0.482239 0.942892
N -1.461356 0.076994 -0.026504
H -1.629295 0.910041 -0.557962
C -0.602001 0.189417 1.139909
C -2.169654 -1.023311 -0.336213
N -1.925228 -2.097143 0.341201
C -2.668104 -3.195688 0.606547
C -2.206279 -4.483078 0.276261
C -2.948057 -5.580724 0.647276
C 4.403707 4.912659 2.163519
C 4.825465 3.599322 2.062860
N 4.032304 2.643017 1.527291
C 2.816917 1.350939 -1.721296
C 3.843036 2.490071 -1.679883
C 3.534487 0.072973 -2.198675
C 1.699313 1.734974 -2.717698
C -3.067942 -0.885683 -1.589974
C -3.822363 0.458496 -1.585806
C -2.118709 -0.957088 -2.807871
C -4.099485 -2.014156 -1.711587
N -3.815906 -3.043519 1.321878
C -4.137750 -5.407647 1.357625
C -4.541616 -4.126028 1.685118
C -5.794302 -3.854146 2.462832
Cu -4.326465 -1.230476 1.778718
Cl -4.753919 0.810728 2.125045
Cu 4.568410 0.785761 1.387254
Cl 5.002256 -1.262010 1.091479
C 6.173545 3.151090 2.542179
H 0.951489 0.945388 -2.808231
H 1.193840 2.650762 -2.404396
H 2.131308 1.905087 -3.705923
H 4.676919 2.252493 -1.020625
H 3.402941 3.431932 -1.354785
H 4.240310 2.639706 -2.685276
H 4.215125 -0.306321 -1.435142
H 2.840210 -0.728258 -2.463623
H 4.105382 0.298272 -3.101203
H -1.106311 -0.260266 1.997350
H -0.461620 1.249263 1.339883
H 0.628835 -1.559024 0.863547
H 1.394156 -0.274031 1.806770
H -2.696070 -0.858614 -3.729342
H -1.376781 -0.157022 -2.788024
H -1.590882 -1.912548 -2.836752
H -4.821359 -1.984786 -0.896418
H -3.635268 -2.999413 -1.726779
H -4.644484 -1.890307 -2.648949
H -3.159012 1.316444 -1.720085
H -4.374264 0.598639 -0.655246
H -4.525384 0.477656 -2.420439
H 6.750495 3.981333 2.946935
H 6.735401 2.695578 1.723133
H 6.065113 2.385949 3.314771
H 5.055453 5.656188 2.599651
H 2.773143 6.269943 1.789440
H 1.319375 4.499595 0.810263
H -4.733903 -6.255429 1.663715
H -2.609277 -6.576571 0.388980
H -1.278218 -4.576230 -0.269287
H -6.323056 -4.775098 2.704187
H -6.460795 -3.202169 1.892995
H -5.556623 -3.329154 3.391272
70
1d_TURBOMOLE v7.4.1_final
C 0.414268 4.500240 2.029278
C 1.353130 3.581020 1.525130
C 0.715987 5.842448 2.022126
N 1.062360 2.264626 1.427028
C 1.608901 1.205121 1.925238
N 1.392392 0.040127 1.284633
C 2.373240 1.080478 3.264910
N 2.528644 4.022475 0.999837
C 1.937219 6.278335 1.503129
H 1.812793 -0.788462 1.661523
C 0.799786 -0.046109 -0.038239
C 1.372243 0.498584 4.287936
C 3.587658 0.141835 3.117385
C 2.874627 2.431859 3.789140
C 2.820337 5.343420 0.994181
C -0.406699 -4.493468 -2.257801
C -1.294217 -3.589841 -1.645489
C -0.717438 -5.833848 -2.273944
N -0.996208 -2.275610 -1.531085
N -2.421592 -4.046385 -1.034575
C -1.894518 -6.283364 -1.671298
C -1.590587 -1.207959 -1.951380
N -1.340114 -0.060320 -1.291403
C -2.469367 -1.053113 -3.215820
H -1.804282 0.769808 -1.609193
C -0.729461 -0.015557 0.026306
C -2.967340 -2.398316 -3.758607
C -1.585478 -0.387084 -4.293579
C -3.698755 -0.171613 -2.916537
C -2.723266 -5.364490 -1.053347
Cu 3.715619 2.667726 0.285321
Cl 4.894253 1.046794 -0.388594
Cu -3.497182 -2.712264 -0.132700
Cl -4.518397 -1.099553 0.775840
C -3.994660 -5.762269 -0.365537
C 4.143611 5.727931 0.403261
H 4.956391 5.228240 0.935917
H 4.302920 6.804418 0.445862
H 4.202076 5.402132 -0.638067
H 3.347884 2.276233 4.760169
H 2.065316 3.147672 3.928035
H 3.615055 2.870921 3.121295
H 4.230081 0.452179 2.291901
H 4.166442 0.158438 4.042430
H 3.300488 -0.899090 2.950111
H 0.513624 1.160224 4.415550
H 1.001691 -0.480416 3.981121
H 1.864347 0.385823 5.256140
H 2.193137 7.328157 1.484248
H 0.008091 6.559475 2.419653
H -0.519857 4.123440 2.420501
H 1.130106 -0.975184 -0.499004
H 1.168716 0.785266 -0.641526
H -1.053674 0.901728 0.514161
H -1.100526 -0.859341 0.611307
H -2.165545 -0.251304 -5.208703
H -1.223304 0.591408 -3.975441
H -0.718963 -1.008645 -4.527479
H -4.362158 -0.174424 -3.783322
H -4.248214 -0.539327 -2.048338
H -3.436370 0.872117 -2.729018
H -2.148875 -3.076292 -3.997055
H -3.632482 -2.893314 -3.052033
H -3.526707 -2.218749 -4.678355
H 0.493732 -4.106890 -2.713119
H -0.051182 -6.538819 -2.755918
H -2.156492 -7.331809 -1.670653
H -4.171944 -6.834165 -0.440041
H -3.957816 -5.481953 0.689955
H -4.843500 -5.231350 -0.803357
70
2a_from_xrd_TURBOMOLE v7.4.1_final
Au 0.058704 -0.396406 3.611124
Au -0.058835 -0.396204 -3.611139
Cl 1.840668 -1.621674 2.868603
Cl -1.840938 -1.621223 -2.868555
N -1.585032 0.732976 4.236003
N 1.585106 0.732869 -4.236025
N -2.075632 1.107456 1.975941
N 2.075895 1.106936 -1.975963
N -1.488360 0.325877 -0.053039
N 1.488691 0.325623 0.053138
C -1.845709 0.955834 5.551132
C -2.929448 1.716806 5.944774
C -3.763703 2.274553 4.973478
C 3.764388 2.273609 -4.973434
C -3.501250 2.052438 3.645259
C 3.501863 2.051523 -3.645223
C -2.402464 1.250885 3.270641
C 2.402795 1.250344 -3.270649
C -0.917282 0.349531 6.560445
C -2.135004 0.148850 1.111630
C 2.135178 0.148393 -1.111595
C -2.932270 -1.171221 1.224846
C 2.932099 -1.171876 -1.224857
C -3.544878 -1.377635 2.615501
C 3.544600 -1.378376 -2.615546
C -4.082615 -1.113227 0.194548
C 4.082479 -1.114280 -0.194583
C -2.002494 -2.364839 0.919742
C 2.001967 -2.365239 -0.919816
C -0.680595 1.492692 -0.353894
C 0.681095 1.492564 0.353977
H -1.594011 -0.360641 -0.787674
H 1.594159 -0.360949 0.787748
C 1.845723 0.955886 -5.551139
C 2.929731 1.716495 -5.944746
C 0.916888 0.350231 -6.560464
H -3.113118 1.878850 6.997088
H -4.613818 2.878104 5.267064
H 4.615003 2.876462 -5.267007
H -4.116719 2.466877 2.860100
H 4.117402 2.465822 -2.860045
H 0.102353 0.713381 6.416055
H -1.235488 0.594758 7.572704
H -0.887880 -0.737178 6.456403
H -4.219910 -0.568698 2.894119
H -4.125353 -2.301575 2.604290
H -2.783058 -1.477398 3.387397
H 4.219857 -0.569617 -2.894133
H 4.124799 -2.302491 -2.604422
H 2.782722 -1.477863 -3.387425
H -3.720023 -1.029187 -0.828823
H -4.673251 -2.029000 0.262971
H -4.742872 -0.267581 0.399460
H 3.719944 -1.030203 0.828805
H 4.672855 -2.030217 -0.263076
H 4.742975 -0.268809 -0.399455
H -1.150714 -2.380414 1.601565
H -2.561669 -3.293719 1.050111
H -1.626995 -2.352381 -0.102082
H 1.150180 -2.380525 -1.601639
H 2.560863 -3.294279 -1.050242
H 1.626472 -2.352715 0.102008
H -0.530573 1.512447 -1.431654
H -1.220298 2.397024 -0.062644
H 0.531068 1.512337 1.431737
H 1.220954 2.396810 0.062745
H 3.113272 1.878791 -6.997045
H -0.102575 0.714457 -6.415819
H 1.235038 0.595590 -7.572708
H 0.887060 -0.736492 -6.456698
70
2b_TURBOMOLE v7.4.1_final
Au -3.491167 -1.606353 0.327189
N -4.662636 0.085695 -0.082613
N -2.674492 1.224842 -0.088912
C -1.781285 2.103907 0.252932
C -3.987552 1.249653 -0.342822
C -5.995703 -0.005576 -0.299803
N -0.506581 1.792715 -0.019206
H 0.237649 2.446057 0.191739
C -1.980444 3.434439 1.021151
C -4.672810 2.307037 -0.980723
C -6.676826 -1.292646 0.059604
C -6.703885 1.045326 -0.857124
C -0.874005 3.590712 2.090595
C -1.871273 4.608089 0.027159
C -3.328983 3.465921 1.756662
C -6.019332 2.201135 -1.230589
Au 3.507941 1.611972 -0.247343
N 4.682587 -0.097439 0.068778
C 4.010198 -1.263394 0.327740
C 6.023168 -0.017646 0.238935
N 2.689363 -1.226868 0.117380
C 1.781017 -2.095788 -0.210888
N 0.516271 -1.778139 0.097465
H -0.236196 -2.427076 -0.095867
C 1.948302 -3.418786 -1.000172
C 4.711370 -2.336174 0.920855
C 6.066607 -2.242274 1.124688
C 3.268064 -3.443207 -1.786398
C 0.802413 -3.562069 -2.029361
C 1.873085 -4.603669 -0.016687
C 6.744663 -1.083465 0.748885
C 6.698512 1.272920 -0.119085
C 0.114025 -0.489499 0.619473
C -0.086567 0.507603 -0.535251
H 1.960638 -5.541856 -0.569019
H 2.675731 -4.576010 0.720713
H 0.921304 -4.611910 0.516189
H 3.282122 -4.325614 -2.428269
H 4.145147 -3.491843 -1.147607
H 3.361975 -2.561095 -2.422361
H 0.990793 -4.442050 -2.646507
H 0.752620 -2.691448 -2.685959
H -0.174975 -3.701363 -1.566807
H 6.373515 2.076076 0.546373
H 6.439365 1.574602 -1.135417
H 7.780882 1.176207 -0.043888
H 7.812826 -0.992289 0.882420
H 6.605212 -3.068622 1.572568
H 4.160420 -3.215641 1.214023
H -2.644688 4.567787 -0.740495
H -0.899716 4.614488 -0.468660
H -1.984148 5.552280 0.564476
H 0.120225 3.722552 1.663534
H -1.084326 4.478912 2.688667
H -0.850465 2.728690 2.759883
H -4.181114 3.509478 1.084412
H -3.366821 4.353974 2.389670
H -3.447609 2.589575 2.396374
H -6.456033 -1.570715 1.091612
H -7.755960 -1.204978 -0.060092
H -6.320991 -2.107681 -0.574942
H -4.116104 3.184011 -1.270939
H -6.546250 3.015528 -1.712957
H 0.853798 0.645545 -1.067078
H -0.835315 0.122836 -1.225210
H 0.871120 -0.111738 1.304325
H -0.823807 -0.620068 1.157570
H -7.765996 0.944863 -1.027402
Cl -2.223250 -3.506281 0.579650
Cl 2.244363 3.525838 -0.387237
70
2c_TURBOMOLE v7.4.1_final
C 2.302417 4.261405 1.032732
C 3.083800 5.257323 1.566537
C 2.784996 2.939448 0.997884
N 1.997270 1.934535 0.565157
C 2.115844 1.063344 -0.381165
N 1.435172 -0.088573 -0.250223
H 1.478555 -0.751016 -1.001374
C 0.755688 -0.500482 0.966872
N -1.457591 0.124284 0.003532
H -1.600671 0.969133 -0.516968
C -0.593526 0.196336 1.170072
C -2.174285 -0.960698 -0.337620
N -1.927754 -2.058690 0.297060
C -2.658903 -3.161627 0.552996
C -2.204046 -4.430259 0.146159
C -2.912455 -5.552766 0.499628
C 4.341679 4.944485 2.082210
C 4.778104 3.632273 2.057877
N 4.008647 2.646140 1.530222
C 2.827721 1.249269 -1.742477
C 3.811570 2.425349 -1.740282
C 3.591293 -0.026850 -2.147617
C 1.716164 1.546772 -2.775557
C -3.092176 -0.776202 -1.570059
C -3.879734 0.546052 -1.482660
C -2.161296 -0.751602 -2.804119
C -4.090807 -1.927592 -1.740927
N -3.778725 -3.055538 1.328778
C -4.067853 -5.424165 1.270845
C -4.476755 -4.166674 1.676425
C -5.702489 -3.982870 2.519418
Au -4.351360 -1.130149 1.940409
Cl -4.897542 1.008050 2.491220
Au 4.621466 0.637786 1.501795
Cl 5.200662 -1.558517 1.381664
C 6.113541 3.248286 2.620308
H 0.999352 0.727079 -2.850277
H 1.169810 2.454463 -2.510449
H 2.161491 1.693045 -3.761489
H 4.639984 2.255431 -1.054951
H 3.328133 3.364964 -1.475491
H 4.224623 2.537848 -2.744189
H 4.289071 -0.337514 -1.369980
H 2.927556 -0.867859 -2.361069
H 4.152766 0.166631 -3.063538
H -1.107100 -0.258186 2.019575
H -0.431520 1.249642 1.387604
H 0.605871 -1.575857 0.905377
H 1.400908 -0.288218 1.821507
H -2.757159 -0.627179 -3.710417
H -1.446291 0.071624 -2.757210
H -1.601589 -1.685216 -2.890182
H -4.800578 -1.970418 -0.916443
H -3.594417 -2.893806 -1.821526
H -4.654887 -1.767365 -2.661317
H -3.237504 1.426742 -1.555697
H -4.441481 0.615697 -0.551008
H -4.580705 0.602308 -2.317697
H 6.637948 4.122915 3.002952
H 6.732796 2.772764 1.856855
H 5.996237 2.526097 3.431049
H 4.973231 5.708113 2.512522
H 2.724559 6.278852 1.587223
H 1.320299 4.457930 0.627380
H -4.639928 -6.291684 1.566592
H -2.575559 -6.531578 0.181301
H -1.302069 -4.483716 -0.446094
H -6.175080 -4.941557 2.728823
H -6.424883 -3.337417 2.015127
H -5.450500 -3.500567 3.466394
70
2d_TURBOMOLE v7.4.1_final
C 0.470383 4.483596 2.115821
C 1.384768 3.571750 1.555122
C 0.758952 5.826709 2.108233
N 1.078081 2.262473 1.462712
C 1.597584 1.187675 1.951379
N 1.336890 0.031363 1.309643
C 2.389971 1.039859 3.271249
N 2.534100 4.027149 0.974493
C 1.948267 6.273087 1.531058
H 1.705297 -0.817430 1.696219
C 0.737206 -0.033627 -0.011524
C 1.420052 0.426497 4.306235
C 3.607402 0.113679 3.075764
C 2.888392 2.385148 3.813319
C 2.815984 5.355098 0.967373
C -0.427950 -4.428168 -2.143297
C -1.370129 -3.555306 -1.567130
C -0.672733 -5.780018 -2.155107
N -1.102633 -2.239191 -1.448806
N -2.504371 -4.055878 -0.995122
C -1.845715 -6.273338 -1.582823
C -1.634679 -1.168267 -1.930269
N -1.391782 -0.014190 -1.276344
C -2.429468 -1.018294 -3.248097
H -1.773693 0.832661 -1.653848
C -0.791778 0.045773 0.044912
C -2.894701 -2.366376 -3.811846
C -1.476093 -0.364363 -4.273374
C -3.669596 -0.126116 -3.036729
C -2.742752 -5.392375 -1.006319
Au 3.816456 2.601578 0.117655
Cl 5.161029 0.979528 -0.740708
Au -3.836205 -2.684965 -0.127044
Cl -5.242082 -1.122844 0.741546
C -4.008219 -5.879046 -0.366383
C 4.097013 5.791060 0.322107
H 4.954244 5.318941 0.806714
H 4.211666 6.872518 0.381884
H 4.120477 5.492033 -0.727940
H 3.387595 2.213464 4.768601
H 2.072702 3.085219 3.990239
H 3.606953 2.850072 3.140067
H 4.242071 0.456114 2.257665
H 4.198454 0.100875 3.993162
H 3.324239 -0.921188 2.871330
H 0.558918 1.077334 4.468108
H 1.049921 -0.550399 3.992130
H 1.936451 0.300087 5.259954
H 2.195534 7.324665 1.507351
H 0.067217 6.534379 2.548482
H -0.438817 4.093288 2.549857
H 1.035509 -0.973539 -0.472539
H 1.133052 0.785700 -0.614187
H -1.088828 0.984854 0.508759
H -1.188221 -0.775291 0.645152
H -1.996135 -0.236208 -5.224831
H -1.130197 0.616552 -3.944645
H -0.598847 -0.990625 -4.445710
H -4.259402 -0.110313 -3.954846
H -4.296938 -0.499942 -2.226588
H -3.412481 0.911191 -2.811272
H -2.061696 -3.042418 -4.001429
H -3.600137 -2.860501 -3.145696
H -3.399713 -2.191305 -4.763466
H 0.468276 -4.002428 -2.571012
H 0.041443 -6.458278 -2.605660
H -2.057682 -7.332798 -1.572741
H -4.085231 -6.963178 -0.437105
H -4.042294 -5.591608 0.686651
H -4.881351 -5.432165 -0.846514

