58
6-[Zn(quin)3]-					E = -3548.713278 a.u.
Zn                  0.66580900   -0.79735700   -0.22804600
 O                  0.65417000    0.12647300   -2.06031600
 O                 -0.61220900    0.67155700   -3.82806200
 O                  1.39821400   -2.65560100   -0.76316600
 O                  3.28539200   -3.80744600   -1.13856600
 O                  0.55108600   -1.12633300    1.77197100
 O                 -0.37671600   -0.79296000    3.78092800
 N                 -1.42721800   -1.11360300   -0.90740900
 N                  2.80541000   -0.47123400   -0.08805300
 N                 -0.66442700    1.13420700    0.87900000
 C                 -1.66485100   -0.37869900   -1.97682100
 C                 -2.96776000   -0.08536700   -2.43723900
 H                 -3.08665900    0.52908600   -3.32124800
 C                 -4.03991100   -0.56178100   -1.73051100
 H                 -5.05781900   -0.32999300   -2.03160400
 C                 -3.82018100   -1.37822800   -0.59279000
 C                 -4.88032200   -1.92523400    0.17651600
 H                 -5.90399600   -1.69976000   -0.10924500
 C                 -4.60954200   -2.73009200    1.25574100
 H                 -5.42183100   -3.14812700    1.84216900
 C                 -3.26903100   -3.03031800    1.60327600
 H                 -3.06862900   -3.67997100    2.44980900
 C                 -2.22236000   -2.50934000    0.88257500
 H                 -1.19372700   -2.73358300    1.14333000
 C                 -2.47759700   -1.65893500   -0.22274400
 C                  3.48304100   -1.54929100   -0.42818800
 C                  4.89622700   -1.58747400   -0.44002700
 H                  5.39428500   -2.50443100   -0.73016200
 C                  5.59295600   -0.46247500   -0.08345300
 H                  6.67955800   -0.45463800   -0.08214400
 C                  4.88919500    0.70951700    0.29196100
 C                  5.53768200    1.91213200    0.67870100
 H                  6.62373900    1.94245100    0.68656800
 C                  4.79868300    3.01285000    1.03691500
 H                  5.29703300    3.93080800    1.33305500
 C                  3.38189300    2.95859200    1.02556400
 H                  2.81123400    3.83597400    1.31515100
 C                  2.72587200    1.81042700    0.65528900
 H                  1.64113400    1.75212000    0.65148300
 C                  3.46996200    0.66334300    0.27858100
 C                 -1.10906400    0.56639300    1.97998900
 C                 -2.34321600    0.90230300    2.58813000
 H                 -2.64313600    0.39048100    3.49482200
 C                 -3.13873200    1.84101000    1.98732300
 H                 -4.11052800    2.09988700    2.39905600
 C                 -2.68456900    2.48989500    0.81045700
 C                 -3.44188800    3.48161400    0.13402400
 H                 -4.41926400    3.75180700    0.52467000
 C                 -2.93931900    4.08910900   -0.99118200
 H                 -3.52074700    4.84701100   -1.50721100
 C                 -1.65684000    3.73765500   -1.48133000
 H                 -1.26922700    4.23198800   -2.36705900
 C                 -0.90489800    2.77610600   -0.85121900
 H                  0.07339300    2.48838400   -1.22194600
 C                 -1.41008000    2.12130500    0.30103600
 C                 -0.44522300    0.19326300   -2.69821400
 C                  2.66231900   -2.78620000   -0.81379800
 C                 -0.24493800   -0.53873100    2.57557200
58
5-[Zn(quin)3]-				E = -3548.704287 a.u.
Zn                 1.32953000    0.69501300    0.17479900
 O                  1.82525200    1.22582500    2.07081300
 O                  3.21257600    0.77058900    3.77187200
 O                  2.44890600    1.62809900   -1.22992900
 O                  2.52518800    3.37381800   -2.63170500
 O                 -0.18885700   -0.60383900    0.20793900
 O                 -0.36316000   -0.46337900   -2.01896700
 N                  2.86436900   -0.75409500    0.61239000
 N                  0.07819400    2.42149400   -0.27747300
 N                 -2.76870800   -1.48523900    0.34141600
 C                  3.36882400   -0.57179500    1.81634000
 C                  4.40448300   -1.37833400    2.33756400
 H                  4.77908200   -1.17911000    3.33411300
 C                  4.90413900   -2.39245200    1.56161700
 H                  5.70211900   -3.03300000    1.92699700
 C                  4.37447900   -2.61495300    0.26558200
 C                  4.83476200   -3.64834500   -0.59257100
 H                  5.63278200   -4.29973300   -0.24734900
 C                  4.27428200   -3.81513700   -1.83501000
 H                  4.62680000   -4.60616100   -2.48970800
 C                  3.23113700   -2.95972000   -2.27263200
 H                  2.79681500   -3.10846600   -3.25663300
 C                  2.76540400   -1.94931300   -1.46752700
 H                  1.96056600   -1.29322200   -1.79154200
 C                  3.33328400   -1.75911700   -0.18176800
 C                  0.62217800    3.15817200   -1.22585600
 C                  0.00161300    4.31387200   -1.74918100
 H                  0.50376900    4.87491500   -2.52766100
 C                 -1.22116600    4.68682600   -1.25531200
 H                 -1.73152400    5.56848100   -1.63324300
 C                 -1.83412600    3.91254900   -0.23873600
 C                 -3.10109200    4.23481400    0.31543100
 H                 -3.62381300    5.11382500   -0.05129500
 C                 -3.64972400    3.44346900    1.29413400
 H                 -4.62001900    3.68952900    1.71444800
 C                 -2.95516000    2.29935600    1.76073900
 H                 -3.40413600    1.67852300    2.53026600
 C                 -1.72612400    1.96420000    1.24820700
 H                 -1.19949600    1.07780500    1.58440400
 C                 -1.14098400    2.76602200    0.23479200
 C                 -2.15610700   -1.46512700   -0.82309100
 C                 -2.71725400   -2.00996100   -2.00810500
 H                 -2.15522700   -1.95369400   -2.93275100
 C                 -3.95415500   -2.59474500   -1.94975500
 H                 -4.41178500   -3.03063500   -2.83381900
 C                 -4.65160000   -2.62359900   -0.71551500
 C                 -5.94374900   -3.19358700   -0.56677400
 H                 -6.42597100   -3.63435300   -1.43524900
 C                 -6.56873700   -3.18300800    0.65635800
 H                 -7.55724500   -3.61844100    0.76712200
 C                 -5.93027800   -2.60340500    1.78256800
 H                 -6.43864100   -2.60205500    2.74216500
 C                 -4.67977500   -2.04711900    1.66744300
 H                 -4.17882100   -1.59921900    2.52083600
 C                 -4.01009600   -2.04549600    0.41425900
 C                  2.76302900    0.57005500    2.63770400
 C                  1.98169800    2.69426100   -1.75303500
 C                 -0.79208300   -0.79161600   -0.90113900
58
5b-[Zn(quin)3]-				E = -3548.710443 a.u.
Zn       0.994963000      0.508759000     -0.177016000
O        1.514926000      2.444086000     -0.460492000
O        3.242873000      3.861497000     -0.620904000
O        0.792830000     -0.831544000     -1.672748000
O       -0.646169000     -1.703884000     -3.151305000
O        0.829486000      0.058536000      1.757526000
O       -0.208866000     -0.334315000      3.695497000
N        3.162201000      0.367653000     -0.156757000
N       -1.063797000      0.848072000     -0.756960000
N       -2.431954000     -0.721028000      1.810800000
C        3.717309000      1.555896000     -0.293611000
C        5.114973000      1.755220000     -0.274070000
H        5.506631000      2.757747000     -0.394495000
C        5.933315000      0.669798000     -0.098637000
H        7.013528000      0.783172000     -0.073661000
C        5.366403000     -0.620087000      0.054589000
C        6.149906000     -1.788729000      0.245995000
H        7.231684000     -1.694022000      0.277792000
C        5.543687000     -3.012346000      0.387997000
H        6.143872000     -3.904767000      0.535835000
C        4.130860000     -3.120889000      0.339818000
H        3.665864000     -4.096029000      0.447751000
C        3.346976000     -2.008824000      0.155884000
H        2.266567000     -2.084906000      0.102883000
C        3.950847000     -0.733943000      0.014108000
C       -1.417697000      0.050185000     -1.745247000
C       -2.707851000      0.065752000     -2.318255000
H       -2.935867000     -0.621037000     -3.123866000
C       -3.635132000      0.946984000     -1.827594000
H       -4.641057000      0.984888000     -2.236264000
C       -3.285634000      1.812880000     -0.761771000
C       -4.203616000      2.727236000     -0.181827000
H       -5.213590000      2.777081000     -0.579015000
C       -3.817562000      3.521512000      0.869032000
H       -4.522343000      4.216012000      1.315626000
C       -2.497372000      3.440403000      1.380299000
H       -2.207490000      4.074179000      2.212759000
C       -1.586060000      2.569137000      0.837392000
H       -0.574131000      2.502446000      1.223557000
C       -1.966279000      1.734969000     -0.243982000
C       -1.202443000     -1.173173000      1.699922000
C       -0.840737000     -2.273822000      0.878863000
H        0.190453000     -2.606627000      0.847653000
C       -1.809668000     -2.889857000      0.134988000
H       -1.573153000     -3.734784000     -0.505787000
C       -3.137475000     -2.393743000      0.178636000
C       -4.185725000     -2.921040000     -0.619962000
H       -3.968831000     -3.750264000     -1.288210000
C       -5.446598000     -2.379423000     -0.554028000
H       -6.244691000     -2.778271000     -1.172858000
C       -5.714711000     -1.296943000      0.321481000
H       -6.716117000     -0.878712000      0.362414000
C       -4.719571000     -0.771636000      1.109416000
H       -4.907634000      0.066446000      1.774281000
C       -3.404850000     -1.302667000      1.049117000
C        2.758950000      2.734020000     -0.475069000
C       -0.347368000     -0.920613000     -2.243916000
C       -0.124941000     -0.425126000      2.467754000
100
11monoclinic_6_chain		E = -4240.330729 a.u.
 Zn                -0.01348200    1.49962700    0.25531200
 O                 -0.73222300    0.82903500   -1.55010000
 O                 -1.00813700   -0.94303700   -2.88334000
 O                  1.68533500    2.47495900   -0.52537300
 O                  2.38181500    4.23467100   -1.72153200
 O                  0.50223700    1.80724600    2.18700200
 O                  0.40278800    1.04297400    4.28707800
 N                  1.10640900   -0.50464500   -0.08998800
 N                 -0.75748400    3.52134200   -0.27110100
 N                 -1.60129300    0.29040400    1.48626400
 C                  0.64644000   -1.07834800   -1.18507700
 C                  1.13109100   -2.30948900   -1.68106000
 H                  0.71508200   -2.70701600   -2.59825900
 C                  2.11176900   -2.96362700   -0.98521900
 H                  2.50663000   -3.91501000   -1.33083300
 C                  2.62740100   -2.38327400    0.19813100
 C                  3.65615200   -2.99652600    0.96044600
 H                  4.04972100   -3.95412800    0.63112700
 C                  4.14279300   -2.38187200    2.08631800
 H                  4.92976200   -2.85088400    2.66854100
 C                  3.63191800   -1.12193900    2.48569200
 H                  4.04129500   -0.63473500    3.36554900
 C                  2.64041200   -0.50257000    1.76656400
 H                  2.26651400    0.47404000    2.05051900
 C                  2.10137000   -1.12807100    0.61300500
 C                  0.12374900    4.20542300   -0.97512700
 C                 -0.17189700    5.44453200   -1.58479400
 H                  0.60232800    5.95030600   -2.14842400
 C                 -1.43199100    5.96499300   -1.44881800
 H                 -1.70026000    6.91087700   -1.91117400
 C                 -2.39874000    5.26380600   -0.68721300
 C                 -3.71999300    5.74526800   -0.48980200
 H                 -4.00613600    6.68781500   -0.94807500
 C                 -4.61222000    5.02944500    0.26955400
 H                 -5.62177000    5.39955700    0.41886100
 C                 -4.21946700    3.80619700    0.86848700
 H                 -4.93144400    3.25369700    1.47425200
 C                 -2.94968000    3.31489900    0.69266100
 H                 -2.63602100    2.38498400    1.15222100
 C                 -2.01444000    4.02946200   -0.09716000
 C                 -1.12886600    0.14890200    2.70964500
 C                 -1.66497600   -0.76310900    3.64668300
 H                 -1.21206400   -0.83658000    4.62771100
 C                 -2.74434700   -1.52371600    3.28328400
 H                 -3.17969400   -2.24419000    3.97029700
 C                 -3.32227600   -1.34707700    2.00205800
 C                 -4.48208200   -2.04990200    1.58392000
 H                 -4.92554600   -2.77540700    2.26015400
 C                 -5.03475800   -1.80158500    0.35259100
 H                 -5.92504600   -2.33622100    0.03571800
 C                 -4.44786000   -0.84495400   -0.51164800
 H                 -4.90077200   -0.65089700   -1.47893700
 C                 -3.30906300   -0.17021800   -0.14706500
 H                 -2.84237100    0.54917900   -0.81021100
 C                 -2.71662700   -0.41238300    1.11916100
 C                 -0.45742800   -0.34453600   -1.93919000
 C                  1.51902900    3.60383300   -1.10111800
 C                  0.02447000    1.06659200    3.10982600
 N                 -3.10800000   -4.11306400   -1.15598800
 N                 -3.23653600   -2.72446200   -2.98473500
 H                 -2.36284300   -2.22531200   -2.79437800
 H                 -3.78070600   -2.39321100   -3.76881100
 C                 -3.57825500   -5.19562700   -0.27427000
 H                 -4.01909400   -6.00453500   -0.85823800
 H                 -4.33234900   -4.79670300    0.41355900
 C                 -2.30612400   -5.61018100    0.46217300
 H                 -2.53017200   -6.07202700    1.42566900
 H                 -1.74446900   -6.32797500   -0.14488800
 C                 -1.52677900   -4.29764800    0.59294500
 H                 -0.45598400   -4.44691500    0.74647000
 H                 -1.91462400   -3.70813800    1.42865800
 C                 -1.80781200   -3.57913500   -0.72596300
 H                 -1.86940800   -2.49358000   -0.61151200
 H                 -1.06006900   -3.81435000   -1.49007700
 C                 -3.74860500   -3.67886200   -2.21962800
 C                 -5.08107700   -4.25484800   -2.57217700
 H                 -4.96911900   -5.30115000   -2.87130200
 H                 -5.53491500   -3.69880100   -3.39229100
 H                 -5.74296000   -4.21899600   -1.70309800
 N                  5.62355100   -0.25312600   -0.67699400
 N                  4.26795000    1.54650000   -0.18502200
 H                  4.77512500    1.75024500    0.66516000
 H                  3.35362500    2.00346200   -0.33150900
 C                  6.05122000   -1.38980300   -1.51364800
 H                  6.04174600   -1.11507100   -2.56971200
 H                  5.36327600   -2.22862900   -1.35648700
 C                  7.45177300   -1.69953500   -0.98894800
 H                  7.71910600   -2.74612900   -1.14726300
 H                  8.18818000   -1.07200900   -1.50178700
 C                  7.36944800   -1.31802600    0.49188600
 H                  8.34625200   -1.13396500    0.94311300
 H                  6.86871600   -2.10951100    1.05850100
 C                  6.50365600   -0.05952000    0.48756200
 H                  5.91011900    0.04816300    1.39976700
 H                  7.09967600    0.84895900    0.34119400
 C                  4.59035600    0.51748400   -0.95139800
 C                  3.75795700    0.24958800   -2.16287100
 H                  4.32913200    0.51015900   -3.05960800
 H                  2.84762300    0.84918200   -2.13508600
 H                  3.49783000   -0.80902200   -2.22374600
100
11triclinic_5_chain		E = -4240.327512 a.u.
Zn                 0.00484400    1.27520000    0.50769800
 O                 -0.10285600    1.17351800    2.51895200
 O                  0.63477400    0.05945200    4.31779900
 O                  1.52423300    2.24956800   -0.38060900
 O                  2.26054300    4.20678100   -1.13706500
 O                 -1.44768900    0.22868500   -0.30914800
 O                 -1.59289400    1.24431300   -2.30664000
 N                  1.33707100   -0.38036400    0.89322200
 N                 -0.83069500    3.25909000    0.27996400
 N                 -3.67644200   -1.12992700   -0.72549700
 C                  1.45402800   -0.60099600    2.18692400
 C                  2.32695200   -1.57495200    2.71883200
 H                  2.37718500   -1.70922000    3.79235900
 C                  3.08735500   -2.31922700    1.85444100
 H                  3.77306200   -3.07668600    2.22396100
 C                  2.98469300   -2.09958100    0.45845300
 C                  3.75216200   -2.81989900   -0.49361300
 H                  4.43994200   -3.58310800   -0.14093300
 C                  3.63223600   -2.54003100   -1.83187000
 H                  4.22828500   -3.08373100   -2.55815800
 C                  2.73360600   -1.53764300   -2.27634600
 H                  2.65101700   -1.32767400   -3.33831200
 C                  1.96982200   -0.83146900   -1.38046900
 H                  1.28396700   -0.05982100   -1.71430100
 C                  2.08535300   -1.09865000    0.00721400
 C                  0.02254500    4.08468600   -0.29574700
 C                 -0.28982300    5.42632500   -0.59522100
 H                  0.45756100    6.05413700   -1.06502400
 C                 -1.54194300    5.89270300   -0.28384800
 H                 -1.82444200    6.91896900   -0.50089500
 C                 -2.48422000    5.02752400    0.32476900
 C                 -3.80092100    5.43759300    0.66430800
 H                 -4.10136000    6.45996100    0.45316200
 C                 -4.67229900    4.55098100    1.24611500
 H                 -5.67921600    4.86504200    1.50264800
 C                 -4.26644000    3.21919100    1.51672100
 H                 -4.96879300    2.53019100    1.97573600
 C                 -2.99939400    2.79324400    1.20487600
 H                 -2.68387400    1.77469400    1.40711200
 C                 -2.08328600    3.69219100    0.59984300
 C                 -3.28094700   -0.32297200   -1.68671200
 C                 -3.97545700   -0.17062900   -2.91259300
 H                 -3.59044600    0.51416300   -3.65884000
 C                 -5.11841000   -0.89823000   -3.11864600
 H                 -5.67983500   -0.81047200   -4.04484600
 C                 -5.57441200   -1.78132400   -2.10742200
 C                 -6.74458000   -2.57541800   -2.23817200
 H                 -7.32560100   -2.50733200   -3.15391600
 C                 -7.12938000   -3.41356900   -1.22037600
 H                 -8.02451300   -4.01941600   -1.32283500
 C                 -6.36367100   -3.49570400   -0.02889400
 H                 -6.68303800   -4.16385500    0.76531300
 C                 -5.22832600   -2.73887200    0.12578100
 H                 -4.63207200   -2.78887800    1.03226100
 C                 -4.80922900   -1.86327200   -0.91154900
 C                  0.59250600    0.27314000    3.10189100
 C                  1.38026900    3.48704800   -0.63799100
 C                 -2.00312900    0.46680200   -1.44044500
 N                  5.75275800    0.39319000   -0.86726900
 N                  4.35453100    2.10101700   -1.52369900
 H                  4.58591300    1.97423100   -2.49942400
 H                  3.62490000    2.78332100   -1.30086300
 C                  6.28826900    0.15977700   -2.21848300
 H                  6.54322200    1.11053600   -2.69574700
 H                  5.52954900   -0.35014300   -2.82352400
 C                  7.51546600   -0.71652400   -1.97009200
 H                  8.39027600   -0.08395500   -1.78830000
 H                  7.72857100   -1.36299500   -2.82350500
 C                  7.15153900   -1.49533100   -0.70290800
 H                  6.49691800   -2.33590700   -0.95097200
 H                  8.02508900   -1.88153500   -0.17408500
 C                  6.39153200   -0.47449600    0.14123500
 H                  7.06950900    0.12605700    0.75734700
 H                  5.63645900   -0.92970200    0.78530500
 C                  4.86513400    1.32515300   -0.57951300
 C                  4.43966800    1.52319400    0.83871800
 H                  5.30933900    1.78715500    1.44805700
 H                  4.02133300    0.59420000    1.23598800
 H                  3.68689300    2.30633700    0.90886900
 N                 -0.65797000   -3.40199800    1.09301600
 N                 -1.92269700   -1.63550100    1.84842800
 H                 -2.12797100   -1.26608700    0.91505800
 H                 -2.25270100   -1.09568300    2.63562600
 C                 -0.88043700   -3.09435000   -0.33091800
 H                 -0.66155900   -2.04202400   -0.52788000
 H                 -1.93114700   -3.28523600   -0.57618600
 C                  0.05866700   -4.05583700   -1.05438900
 H                  1.04680100   -3.60025500   -1.16592400
 H                 -0.31495500   -4.31154100   -2.04788000
 C                  0.13524200   -5.26006800   -0.11164500
 H                 -0.75394400   -5.88898500   -0.22560700
 H                  1.01988100   -5.87805800   -0.27798500
 C                  0.14568400   -4.62478100    1.27758400
 H                  1.15865400   -4.34737000    1.58905200
 H                 -0.29720600   -5.26464200    2.04265700
 C                 -1.17163700   -2.69929400    2.08235800
 C                 -0.90770100   -3.10495700    3.49641100
 H                  0.16166500   -3.26546200    3.65062200
 H                 -1.42793100   -4.04342200    3.71154200
 H                 -1.25800000   -2.33776000    4.18718800














