2
H2
 H                  0.00000000    0.00000000    0.37208700
 H                  0.00000000    0.00000000   -0.3720870082
  17
TMS
 Si                -0.00004100    0.00005600    0.00004700
 C                  0.94098600    1.26517700   -1.03970300
 H                  0.25499500    1.87246300   -1.63837700
 H                  1.52123600    1.94330900   -0.40622900
 H                  1.63648800    0.77199300   -1.72586200
 C                 -1.18240500    0.89843300    1.16728500
 H                 -1.90385800    1.50230900    0.60816700
 H                 -1.74537300    0.18866200    1.78133500
 H                 -0.63894800    1.56682800    1.84234400
 C                  1.22734600   -1.02175700    1.00887200
 H                  0.71102300   -1.76709400    1.62187200
 H                  1.92723600   -1.55269400    0.35617100
 H                  1.81292700   -0.38541000    1.67963200
 C                 -0.98582800   -1.14188600   -1.13631300
 H                 -0.32669500   -1.67638800   -1.82742600
 H                 -1.54109500   -1.88814300   -0.55965000
 H                 -1.70795500   -0.57641600   -1.73347600
29
Substrate_OH
 C                  1.63045800    1.22675500   -0.17694200
 C                  2.32423700    0.09256700   -0.07121900
 C                  1.61612700   -1.23901700   -0.03485400
 C                  0.18889300   -1.16468400   -0.58507100
 C                 -0.60781500   -0.00237000    0.03613800
 C                  0.12912100    1.31558000   -0.25788400
 H                  2.19075000   -1.98147300   -0.60095300
 H                  2.16321500    2.17524000   -0.19830300
 H                  0.21874000   -1.01965100   -1.67067900
 H                 -0.32070100   -2.11547400   -0.40597400
 H                 -0.16478400    1.67811200   -1.25163000
 H                 -0.22404000    2.06659000    0.45495700
 H                  1.59713100   -1.59805500    1.00218600
 C                 -2.07398300    0.04593500   -0.49225700
 O                 -0.60374600   -0.12379400    1.47411300
 H                 -2.00676200    0.10409700   -1.58614800
 H                 -0.89777500   -1.01240900    1.70000800
 C                  3.82301400    0.05797100    0.05431400
 H                  4.27368200   -0.50623000   -0.77090900
 H                  4.25582900    1.06081900    0.06117800
 H                  4.12282200   -0.44874300    0.97968400
 C                 -2.82571600    1.28440100    0.01926000
 H                 -2.39913100    2.21570300   -0.35761300
 H                 -3.87333100    1.25240500   -0.29192700
 H                 -2.79363500    1.31342700    1.11140000
 C                 -2.87507500   -1.21624900   -0.13356600
 H                 -3.88368800   -1.15327400   -0.54979100
 H                 -2.42120200   -2.13182100   -0.51775600
 H                 -2.98271300   -1.31425200    0.95184400
  31
Product_OH_cis_diastereomer
 C                 -1.73339600   -0.24819400    1.27196900
 C                 -2.39282800   -0.19438400   -0.12015400
 C                 -1.45861500   -0.84899000   -1.15669700
 C                 -0.04076400   -0.25487600   -1.15070900
 C                  0.60326600   -0.30483100    0.24343700
 C                 -0.32835200    0.36962600    1.27232600
 C                 -2.80083500    1.23206600   -0.51950300
 O                  0.69730700   -1.71384700    0.55680200
 H                  1.03789900   -1.79346600    1.45479300
 C                  2.03783100    0.30032200    0.28672600
 C                  3.00613300   -0.43183800   -0.65458100
 C                  2.09802600    1.81451200    0.03360400
 H                 -3.31122000   -0.79227900   -0.07608800
 H                 -1.38168500   -1.91741300   -0.93781200
 H                 -2.36357000    0.26350300    2.00741300
 H                 -1.89008800   -0.75619400   -2.15938800
 H                 -0.39650000    1.43865800    1.05731100
 H                  0.12323700    0.28409100    2.26892100
 H                 -0.06534900    0.78344800   -1.49262400
 H                  0.58623100   -0.80785500   -1.85370700
 H                 -1.65570500   -1.29335800    1.58503600
 H                  2.38511700    0.12700700    1.31646400
 H                 -3.48104300    1.66464000    0.22054300
 H                 -1.94092000    1.90159000   -0.60569700
 H                 -3.31285100    1.23198700   -1.48641400
 H                  1.73567800    2.06301100   -0.96796400
 H                  1.51367500    2.38502100    0.75770600
 H                  3.13268800    2.16215700    0.10027000
 H                  2.80403000   -0.18326100   -1.70056800
 H                  4.03782800   -0.13803200   -0.44196000
 H                  2.92129700   -1.51295400   -0.53916400
31
Product_OH_trans_diastereomer
 C                 -0.15064100    1.29367800    0.44901800
 C                 -1.64157300    1.01797300    0.67531000
 C                 -2.23502500    0.16234200   -0.45465600
 C                 -1.42733900   -1.13645200   -0.60089100
 C                  0.07146400   -0.87557900   -0.80501100
 C                  0.66808100   -0.00689900    0.31313300
 C                 -3.72145500   -0.12287700   -0.22574800
 O                  0.50355300   -0.78867800    1.51843100
 H                  0.80653000   -0.25281800    2.26000600
 C                  2.18623700    0.28797500    0.12717700
 C                  2.52181600    1.17256300   -1.08341600
 C                  3.02796900   -0.99647700    0.09464800
 H                 -2.13255200    0.72939000   -1.39214300
 H                 -1.56156100   -1.73951600    0.30305700
 H                 -2.18644200    1.96483400    0.75621900
 H                 -1.81512300   -1.72424900   -1.44009800
 H                 -0.03370800    1.89132700   -0.45971800
 H                  0.26153400    1.89051300    1.27262600
 H                  0.22763100   -0.36921300   -1.76284400
 H                  0.60835300   -1.82584100   -0.84778300
 H                 -1.77163300    0.48843500    1.62522000
 H                  2.47666100    0.84694400    1.02950600
 H                  2.23130000    0.68949900   -2.02079700
 H                  2.03416900    2.14791400   -1.03875800
 H                  3.60048500    1.34694100   -1.12844000
 H                  2.89821100   -1.53148300   -0.85065000
 H                  4.09051000   -0.75673400    0.19185500
 H                  2.74662800   -1.66714400    0.90722800
 H                 -4.29720900    0.80409300   -0.14322100
 H                 -4.14415000   -0.71073800   -1.04623900
 H                 -3.86525700   -0.69021100    0.70013900
  32
Substrate_OMe
 C                  1.57984300   -0.97613900   -0.95852300
 C                  2.34172400   -0.31298900   -0.08693800
 C                  1.72110000    0.47484600    1.04279200
 C                  0.27327900    0.05848900    1.31477800
 C                 -0.55453500    0.02220800    0.01638600
 C                  0.07270800   -1.00636100   -0.93892300
 H                  2.31871300    0.34554300    1.95297400
 H                  2.05596000   -1.53578400   -1.76099100
 H                  0.27066300   -0.94481400    1.74856000
 H                 -0.19087900    0.71871900    2.05388500
 H                 -0.26941300   -2.01487700   -0.67967100
 H                 -0.30494900   -0.80474500   -1.94558100
 H                  1.77154700    1.54255000    0.79605400
 C                 -2.06132300   -0.24816600    0.29215400
 H                 -2.40611900    0.58863000    0.91125600
 O                 -0.40196300    1.27184800   -0.70450300
 C                 -0.86887900    2.46078900   -0.09096800
 H                 -0.52217500    3.28231600   -0.71989700
 H                 -1.96409400    2.50561500   -0.03860400
 H                 -0.46643100    2.60665800    0.91867500
 C                  3.84294400   -0.27256800   -0.18031300
 H                  4.30531200   -0.68730300    0.72336800
 H                  4.21395200   -0.83094500   -1.04266200
 H                  4.19759400    0.76175100   -0.26626900
 C                 -2.33426300   -1.52568200    1.10114700
 H                 -3.40983200   -1.63485800    1.26665000
 H                 -1.99473800   -2.42068300    0.57220500
 H                 -1.85222800   -1.50762500    2.08027100
 C                 -2.88640200   -0.24241300   -1.00240000
 H                 -2.68043300   -1.13216800   -1.60442900
 H                 -3.95590000   -0.23923100   -0.77453400
 H                 -2.65802200    0.63438800   -1.61038900
34
Product_OMe_cis_diastereomer
 C                 -1.57316900    0.07836700    1.44265300
 C                 -2.49072000    0.20802500    0.21121900
 C                 -1.71617200    0.87501400   -0.94371500
 C                 -0.39677600    0.15545700   -1.25301300
 C                  0.52239800    0.07290000   -0.01543500
 C                 -0.24050000   -0.61947200    1.12825900
 H                 -2.34028400    0.90599800   -1.84354700
 H                 -1.35231000    1.07747700    1.82694700
 H                 -0.60568200   -0.85890700   -1.59951300
 H                  0.12564700    0.65075100   -2.07748700
 H                 -0.41758000   -1.66268500    0.85412200
 H                  0.38619100   -0.62416300    2.02312300
 H                 -1.49944200    1.91167200   -0.66915100
 C                  1.87679900   -0.61906500   -0.35407400
 H                  2.30227300   -0.05178700   -1.19132700
 O                  0.77256000    1.40104900    0.51214100
 C                  1.38794400    2.35790700   -0.33176800
 H                  1.44949200    3.27887800    0.25019300
 H                  2.40390600    2.06997700   -0.62915800
 H                  0.80435700    2.56178700   -1.23754300
 H                 -3.31984100    0.87280200    0.48261000
 H                 -2.09248600   -0.46613000    2.23901600
 C                 -3.10844500   -1.13698800   -0.20118200
 H                 -3.69378800   -1.56201400    0.61968000
 H                 -3.77500500   -1.01298700   -1.06011900
 H                 -2.35083100   -1.87489400   -0.47785800
 C                  2.87634700   -0.54530200    0.81029400
 H                  2.57482400   -1.20098500    1.63219000
 H                  3.86715000   -0.86916400    0.47940900
 H                  2.95594800    0.46815300    1.20508700
 C                  1.73701400   -2.07232800   -0.83541500
 H                  1.09582300   -2.16451500   -1.71425700
 H                  2.72013500   -2.46768300   -1.10612800
 H                  1.33268600   -2.71706200   -0.05034800
  82  
1M
 C                 -2.96106900   -2.48535300   -1.83573200
 C                 -2.93077200   -1.13607700   -1.45594800
 C                 -4.12910900   -0.51420300   -1.07753200
 C                 -5.32992200   -1.21905500   -1.10111400
 C                 -5.35310600   -2.55548200   -1.49674900
 C                 -4.16433100   -3.18590800   -1.86234000
 P                 -1.33484500   -0.27586900   -1.22090400
 C                 -0.28246800   -0.75545600   -2.68470700
 C                  1.10307600   -0.10709100   -2.51827600
 P                  1.72641300   -0.17486600   -0.74282200
 Co                 0.02065900   -0.75019600    0.55593900
 O                 -0.05426100    0.70904400    1.78654100
 C                 -0.81895500    0.42437000    2.93798600
 C                 -2.01471900   -0.44045900    2.49322200
 C                 -1.47068500   -1.65364500    1.77432900
 C                 -0.24551100   -2.21862500    2.07625600
 C                  0.64629600   -1.64403300    3.17112700
 C                  0.03723400   -0.43716300    3.89905200
 C                 -1.23145900    1.76333800    3.60539600
 C                 -2.13713300    2.60633900    2.69829500
 C                  0.09721600   -3.63030300    1.66008700
 C                  2.58161900    1.44080300   -0.55305800
 C                  2.36241800    2.16477200    0.62451500
 C                  2.98823000    3.39934600    0.80516600
 C                  3.82877500    3.91349400   -0.17943600
 C                  4.05123300    3.19117200   -1.35359900
 C                  3.43328500    1.95831500   -1.53882600
 C                  3.11358600   -1.38269300   -0.77500000
 C                  4.33972900   -1.10564800   -0.16068300
 C                  5.34743700   -2.06911600   -0.13224200
 C                  5.14543000   -3.31492000   -0.72126600
 C                  3.92390500   -3.59904800   -1.33331900
 C                  2.91248400   -2.64383200   -1.35189300
 C                 -1.66205900    1.48838700   -1.61964600
 C                 -2.44375900    1.89102400   -2.71160500
 C                 -2.55888500    3.24075700   -3.02969800
 C                 -1.88557100    4.19920400   -2.26831500
 C                 -1.10677700    3.80454100   -1.18370400
 C                 -0.99772900    2.45341500   -0.85465700
 C                 -1.87045400    1.61421300    4.99467100
 H                 -0.41729800    2.13737500    0.00481500
 H                 -0.58367700    4.54340600   -0.58725200
 H                 -1.97256300    5.24987200   -2.52222100
 H                 -3.16867900    3.54684200   -3.87263000
 H                 -2.96626500    1.14917900   -3.30599500
 H                 -4.12351600    0.52442900   -0.76805600
 H                 -6.24842900   -0.72235800   -0.80884600
 H                 -6.28853600   -3.10285100   -1.51518700
 H                 -4.17231000   -4.22695400   -2.16565800
 H                 -2.04437200   -2.99830900   -2.10189700
 H                  1.83615100   -0.56334200   -3.18604600
 H                  1.04004900    0.95457800   -2.76462200
 H                 -0.74949400   -0.44069300   -3.62040900
 H                 -0.20167900   -1.84311400   -2.68212100
 H                  4.51062800   -0.13688100    0.29287200
 H                  6.29212700   -1.84162300    0.34902600
 H                  5.93098800   -4.06175100   -0.70117800
 H                  3.75664900   -4.56853000   -1.78946000
 H                  1.95545900   -2.88598400   -1.80002800
 H                  3.61848800    1.39815300   -2.44918800
 H                  4.70688900    3.58811200   -2.12075900
 H                  4.31122700    4.87423800   -0.03646000
 H                  2.81161300    3.96085000    1.71610700
 H                  1.67715900    1.76392400    1.36760800
 H                  0.85034200   -2.44693700    3.89127300
 H                 -2.16674600   -2.23046100    1.17122200
 H                 -0.58177800   -0.79469200    4.72744600
 H                  0.83222000    0.18169500    4.32676800
 H                 -2.64635700   -0.74572800    3.33781100
 H                 -2.64062300    0.13188300    1.80511500
 H                  1.62162600   -1.38859500    2.74234600
 H                 -0.28368200    2.30466000    3.72357100
 H                  1.14864600   -3.71390400    1.37399000
 H                 -0.07533600   -4.31317300    2.50241800
 H                 -0.51193900   -3.95610600    0.81613800
 H                 -2.78739400    1.01754900    4.94621400
 H                 -1.19912400    1.14270200    5.71528100
 H                 -2.14238400    2.59666700    5.39318800
 H                 -3.15722100    2.20872800    2.67458400
 H                 -2.19865100    3.63638300    3.06297800
 H                 -1.75595900    2.62141900    1.67904200
 H                  0.28165700   -1.93897400   -0.31314900
82
TS1-2M
 C                 -3.31579900   -0.99036900   -1.02491600
 C                 -3.04023100    0.37732000   -1.15920000
 C                 -4.02331900    1.24114700   -1.65831000
 C                 -5.26797900    0.73915500   -2.03071900
 C                 -5.53856400   -0.62413300   -1.90730300
 C                 -4.56388200   -1.48367800   -1.40329000
 P                 -1.35073500    0.93734400   -0.70843200
 C                 -1.57937100    2.71238800   -0.26833400
 C                 -1.44983000    3.76398300   -1.18147300
 C                 -1.64582600    5.08456900   -0.77417300
 C                 -1.98999600    5.36657200    0.54493700
 C                 -2.13154900    4.32309300    1.46081700
 C                 -1.91835200    3.00907700    1.05871900
 Co                -0.01784800   -0.23435500    0.64451600
 O                 -0.96079500   -1.89813000    0.62598900
 C                 -0.76743200   -2.54794100    1.86361200
 C                  0.74639400   -2.53415300    2.14594500
 C                  1.22214800   -1.10423800    1.99690900
 C                  0.52732600   -0.05783000    2.66258500
 C                 -0.68034700   -0.48490300    3.49042300
 C                 -1.47551200   -1.71812800    2.97822700
 C                  1.34056000    1.06566900    3.29025800
 C                 -1.34882000   -3.99037500    1.79597500
 C                 -0.74443300   -4.78799100    0.63099800
 P                  1.66042900    0.27567600   -0.77290800
 C                  0.99097000    1.34486400   -2.15845800
 C                 -0.48430700    0.97253800   -2.35770300
 C                  2.28547400   -1.18086500   -1.70938700
 C                  1.61844500   -2.39983600   -1.53676800
 C                  2.01087100   -3.52021200   -2.26959400
 C                  3.06758100   -3.43317600   -3.17272200
 C                  3.73309900   -2.21857000   -3.35171600
 C                  3.34159000   -1.09655200   -2.62741900
 C                  3.14477100    1.16700900   -0.17258000
 C                  3.01156100    2.51575800    0.19092800
 C                  4.06705300    3.19462500    0.79068900
 C                  5.26677100    2.53318400    1.05643700
 C                  5.40028200    1.18836000    0.71926200
 C                  4.34745000    0.50764800    0.10911500
 H                 -1.08518200   -4.49316400    2.73670400
 H                  0.78753800   -2.46253800   -0.84033600
 H                  1.48725600   -4.45945900   -2.13019600
 H                  3.37350600   -4.30607900   -3.73873100
 H                  4.55470800   -2.14732500   -4.05591500
 H                  3.86415900   -0.15638100   -2.76736800
 H                  4.46392500   -0.53838600   -0.14722300
 H                  6.32540900    0.66387600    0.93103700
 H                  6.08666500    3.06112700    1.52984000
 H                  3.94929000    4.23787100    1.06168500
 H                  2.07136700    3.03258200    0.03162500
 H                 -0.98928800    1.62282300   -3.07505100
 H                 -0.57100500   -0.05216200   -2.73163900
 H                  1.57129000    1.19235200   -3.07020500
 H                  1.08742800    2.39223600   -1.86615500
 H                 -1.19283900    3.56880600   -2.21533000
 H                 -1.53132500    5.88991500   -1.49108000
 H                 -2.14455100    6.39227000    0.86003500
 H                 -2.39874900    4.53475400    2.49002400
 H                 -2.00450500    2.20290300    1.77872200
 H                 -2.55702300   -1.63397100   -0.58613600
 H                 -4.77624400   -2.54165900   -1.29320700
 H                 -6.50958500   -1.01148200   -2.19598900
 H                 -6.02748800    1.41188500   -2.41377200
 H                 -3.82506000    2.30347100   -1.74509300
 H                  0.03663200    1.00189600    1.49967900
 H                 -0.28046900   -0.70933200    4.48906900
 H                  2.28687600   -0.96163100    1.82521200
 H                 -1.70554000   -2.35876100    3.83628800
 H                 -2.42615100   -1.39101400    2.55418500
 H                  0.97711200   -2.92702600    3.14791200
 H                  1.26637500   -3.16163500    1.42119900
 H                 -1.34990300    0.37019600    3.62349500
 C                 -2.88004900   -3.98970000    1.66496100
 H                  0.72277300    1.94121600    3.50981600
 H                  1.77951800    0.71311300    4.23154100
 H                  2.15153800    1.37704900    2.63050500
 H                  0.33735600   -4.90812200    0.72227200
 H                 -1.18348800   -5.78903700    0.57987300
 H                 -0.94837900   -4.27055400   -0.30947500
 H                 -3.25721400   -5.01126400    1.55668400
 H                 -3.37323900   -3.54754300    2.53301900
 H                 -3.18114500   -3.42034200    0.78232400
  82
2M_cis_diastereomer
 C                  2.07888900    0.71791200    2.91344900
 C                  2.47459100   -0.42887300    2.21698300
 C                  3.49480500   -1.23252400    2.74396000
 C                  4.10405200   -0.89448600    3.94840900
 C                  3.70002700    0.24905900    4.63949500
 C                  2.68869700    1.05421000    4.12116100
 P                  1.61052800   -0.84705400    0.65149600
 Co                -0.04281000    0.45875600    0.09373700
 C                  1.16272500    1.97775800   -0.35939100
 C                  0.27079400    3.17638400   -0.00249300
 C                 -1.07352500    2.92082300   -0.70578900
 C                 -0.83387000    2.96815600   -2.23772800
 C                  0.17717000    1.90548000   -2.69216200
 C                  1.48202700    1.93228200   -1.86766200
 O                 -1.46924700    1.60970200   -0.33798100
 C                 -2.21717600    3.88874100   -0.29413000
 C                 -2.00234800    5.34667600   -0.72809000
 C                  2.41171700    3.07818900   -2.30998800
 C                  2.92559200   -1.03647500   -0.61155400
 C                  2.58964200   -1.66794600   -1.81798500
 C                  3.49967000   -1.70838300   -2.86905000
 C                  4.75028800   -1.10489100   -2.73480100
 C                  5.08374400   -0.46177100   -1.54517200
 C                  4.17657500   -0.42539900   -0.48715700
 C                  1.02320000   -2.60835000    0.93757900
 C                 -0.42655700   -2.58392600    1.44580800
 P                 -1.38066900   -1.34585300    0.44625300
 C                 -1.68963600   -2.13765100   -1.18255300
 C                 -2.10440000   -1.26835100   -2.20248600
 C                 -2.34021900   -1.75598300   -3.48395800
 C                 -2.14486100   -3.10880400   -3.76515900
 C                 -1.72348200   -3.97448900   -2.75729300
 C                 -1.50050500   -3.49332200   -1.46711300
 C                 -3.03130100   -1.22132300    1.22631600
 C                 -3.69155300    0.00669400    1.08370000
 C                 -4.95924400    0.17727700    1.63756000
 C                 -5.56691000   -0.86400200    2.33746900
 C                 -4.90840200   -2.08566300    2.48197800
 C                 -3.64503600   -2.26831500    1.92431600
 C                 -2.51208600    3.82900000    1.21170900
 H                  1.29960800    1.35103300    2.50440100
 H                  2.37464800    1.94530300    4.65240600
 H                  4.17574400    0.51118900    5.57773100
 H                  4.89440700   -1.51999700    4.34770100
 H                  3.82421500   -2.11587900    2.20770900
 H                  4.44144900    0.08723900    0.42927000
 H                  6.04987600    0.01853300   -1.43905800
 H                  5.45634400   -1.12867600   -3.55693100
 H                  3.22753000   -2.19843100   -3.79691700
 H                  1.60368100   -2.10142200   -1.95197600
 H                 -0.86833300   -3.58238200    1.43802600
 H                 -0.46827000   -2.21261900    2.47408800
 H                  1.68419200   -3.12543000    1.63468100
 H                  1.07824700   -3.12960300   -0.01971300
 H                 -2.22770600   -0.21311000   -1.97422300
 H                 -2.66358600   -1.07806800   -4.26570800
 H                 -2.31735300   -3.48635100   -4.76670000
 H                 -1.57062800   -5.02616600   -2.97297300
 H                 -1.18082100   -4.18214200   -0.69375400
 H                 -3.14762300   -3.22525000    2.03625000
 H                 -5.38001300   -2.89645500    3.02617600
 H                 -6.55114100   -0.72622000    2.77146400
 H                 -5.46798100    1.12858000    1.52714300
 H                 -3.18871000    0.80706000    0.54432200
 H                  2.02048800    1.00288000   -2.07801100
 H                  0.40240400    2.03266000   -3.75804100
 H                  2.10888600    2.01986200    0.19757500
 H                 -0.47308200    3.95954700   -2.52979500
 H                 -1.79197400    2.81193200   -2.74727600
 H                  0.71205400    4.14372800   -0.28385600
 H                  0.10674600    3.20519800    1.07992400
 H                 -0.28611200    0.91908500   -2.59604400
 H                 -3.10330700    3.50421600   -0.81727400
 H                  2.68380500    2.97564200   -3.36637000
 H                  1.94513300    4.05876700   -2.18279100
 H                  3.33486500    3.07132700   -1.72219100
 H                 -1.08710800    5.75475300   -0.28698000
 H                 -1.92879100    5.45272400   -1.81247800
 H                 -2.83589300    5.97247600   -0.39280600
 H                 -1.73447400    4.34005800    1.78870700
 H                 -3.46260000    4.32250300    1.43857500
 H                 -2.56541500    2.79518500    1.55335800
84
TS2-3M_cis_diastereomer
 C                  3.02144700   -2.83791500   -0.33810400
 C                  3.01911300   -1.62633000    0.36666800
 C                  4.22433400   -0.93109100    0.52238400
 C                  5.40938000   -1.45001200    0.00486000
 C                  5.40591200   -2.66461400   -0.67756300
 C                  4.20753600   -3.35648500   -0.84963000
 P                  1.41358100   -0.89757100    0.86186700
 C                  0.50051100   -2.27548800    1.73645700
 C                 -0.92975500   -1.77803000    1.99552300
 P                 -1.62459900   -0.98892800    0.45482200
 Co                 0.12478300    0.11666500   -0.58975100
 O                 -0.83721700    1.65763300   -1.02469000
 C                 -0.09957900    2.71384700   -1.62120300
 C                  1.35939100    2.52031600   -1.18031700
 C                  1.67194800    1.04623300   -1.45885400
 C                  1.66193300    0.75247300   -2.97517700
 C                  0.31452100    1.16630900   -3.60972700
 C                 -0.15427000    2.55973700   -3.16186800
 C                 -0.74595900    4.05236300   -1.16937400
 C                 -0.82353000    4.17330600    0.36006800
 C                  2.85053800    1.41169100   -3.70294000
 C                 -3.11373600   -0.10526100    1.05270900
 C                 -3.33314400    1.19433700    0.58211900
 C                 -4.45926100    1.90050400    1.00786000
 C                 -5.36074700    1.31934500    1.89628200
 C                 -5.14544400    0.01943100    2.35952800
 C                 -4.02861500   -0.69420500    1.93629100
 C                 -2.32804300   -2.37724800   -0.52693100
 C                 -3.01736700   -2.03094400   -1.69872900
 C                 -3.52445200   -3.01679200   -2.53763800
 C                 -3.34000700   -4.36491500   -2.22583700
 C                 -2.65293500   -4.71721700   -1.06754900
 C                 -2.14976900   -3.72922400   -0.21986100
 C                  1.76273400    0.21839800    2.28383300
 C                  2.62618900   -0.14619500    3.32563900
 C                  2.79462600    0.69290100    4.42330300
 C                  2.09432700    1.89818800    4.49763500
 C                  1.22565700    2.26102600    3.47134600
 C                  1.06048800    1.42568600    2.36794800
 C                 -0.07461700    5.30193000   -1.75960400
 H                  0.38722000    1.71273400    1.56855600
 H                  0.67515800    3.19337100    3.52239700
 H                  2.22674700    2.54950900    5.35416200
 H                  3.47055500    0.40700600    5.22139800
 H                  3.17474600   -1.08031000    3.27481400
 H                  4.23866500    0.01780200    1.04408100
 H                  6.33504900   -0.90033400    0.13263800
 H                  6.32870900   -3.06611000   -1.08024900
 H                  4.19437000   -4.29682900   -1.38899300
 H                  2.09493200   -3.37614900   -0.50421600
 H                 -1.57378800   -2.57008500    2.38227100
 H                 -0.91721800   -0.97379100    2.73673300
 H                  1.00641500   -2.54974400    2.66436200
 H                  0.49783900   -3.14668700    1.07803400
 H                 -3.15485700   -0.98409100   -1.94981500
 H                 -4.05999400   -2.73445200   -3.43696400
 H                 -3.72967200   -5.13393400   -2.88294700
 H                 -2.50826000   -5.76250300   -0.81779700
 H                 -1.62500400   -4.02903000    0.67891000
 H                 -3.87776700   -1.70913500    2.28773300
 H                 -5.85053900   -0.43733100    3.04524100
 H                 -6.23299200    1.87259600    2.22695900
 H                 -4.62709800    2.90823300    0.64381400
 H                 -2.61109900    1.62472600   -0.10888400
 H                  1.78154000   -0.32801100   -3.11639000
 H                  0.56163600   -1.65310600   -1.85649000
 H                  0.38919100    1.13015300   -4.70320100
 H                  2.66124600    0.78433800   -1.06692000
 H                  0.46792000    3.32674000   -3.63403100
 H                 -1.18360700    2.72688300   -3.49953200
 H                  2.04340300    3.20845700   -1.69627900
 H                  1.45604800    2.72591500   -0.11219700
 H                 -0.45571900    0.44422300   -3.32792700
 H                 -1.77762800    4.00984400   -1.54514600
 H                  2.87958100    1.10771300   -4.75517900
 H                  2.79218700    2.50293100   -3.67830900
 H                  3.79810100    1.11932800   -3.24004900
 H                  0.96767800    5.37665400   -1.43350800
 H                 -0.08549300    5.30335900   -2.85145100
 H                 -0.58962500    6.20777900   -1.42390200
 H                  0.17111800    4.30017200    0.79999200
 H                 -1.41971400    5.04600200    0.64551000
 H                 -1.27966100    3.28554400    0.79783500
 H                 -0.12260900   -1.43025500   -2.08187200
  84
3M_cis_diastereomer
 C                  0.91787900    1.33093400    2.30225500
 C                  1.59976000    0.11033400    2.28398900
 C                  2.38019200   -0.25715200    3.38859500
 C                  2.48202100    0.59109900    4.48726800
 C                  1.79933700    1.80919500    4.49774000
 C                  1.01657300    2.17638900    3.40612600
 P                  1.33751600   -1.01030200    0.84584100
 Co                 0.13912800   -0.01427800   -0.73546500
 C                  1.75068300    0.75916100   -1.64346800
 C                  1.64634600    2.24332900   -1.27855400
 C                  0.20971700    2.64686800   -1.64542100
 C                  0.06059900    2.56088300   -3.18688100
 C                  0.32949600    1.14473400   -3.71650900
 C                  1.64161900    0.54338700   -3.16676800
 O                 -0.62947200    1.67455700   -1.03992200
 C                 -0.22889600    4.05065000   -1.14015800
 C                  0.60450800    5.20662500   -1.71610200
 C                  2.86977000    1.09290300   -3.91962000
 C                  2.97415100   -1.75718200    0.50573200
 C                  3.04939200   -3.02161800   -0.09320800
 C                  4.27859500   -3.54912800   -0.47905200
 C                  5.44820700   -2.81526000   -0.28590500
 C                  5.38053000   -1.54934900    0.29227300
 C                  4.15236600   -1.02097800    0.68357900
 C                  0.33831900   -2.36074100    1.66609600
 C                 -1.06962500   -1.79727600    1.90974800
 P                 -1.69975200   -0.91668400    0.38621100
 C                 -2.58658000   -2.20308100   -0.58202400
 C                 -3.37938500   -1.76265900   -1.65187800
 C                 -4.02192900   -2.67835500   -2.47752000
 C                 -3.87324500   -4.04835100   -2.25488700
 C                 -3.08180600   -4.49376200   -1.19987400
 C                 -2.44026800   -3.57666400   -0.36631900
 C                 -3.05547600    0.12501200    1.04316500
 C                 -3.08703900    1.47554000    0.67920400
 C                 -4.09739800    2.29999600    1.17740000
 C                 -5.06974300    1.78474500    2.03096000
 C                 -5.04377100    0.43389100    2.38549900
 C                 -4.04323700   -0.39601600    1.89032800
 C                 -0.25931700    4.14936100    0.39119000
 H                  0.31684600    1.61939900    1.44841700
 H                  0.48375900    3.12022700    3.40462100
 H                  1.88054700    2.46774400    5.35520300
 H                  3.09296800    0.30332000    5.33556800
 H                  2.91627900   -1.19989100    3.38589800
 H                  4.11089500   -0.03344900    1.12683600
 H                  6.28405500   -0.96779500    0.43644900
 H                  6.40436600   -3.22505000   -0.59051500
 H                  4.32189000   -4.53156300   -0.93559800
 H                  2.14897300   -3.59785800   -0.27299100
 H                 -1.76575300   -2.56739500    2.24729400
 H                 -1.03352900   -1.02509200    2.68243900
 H                  0.81034000   -2.68238600    2.59670600
 H                  0.30607300   -3.21250500    0.98322100
 H                 -3.49381700   -0.69895400   -1.83215600
 H                 -4.63702200   -2.32403300   -3.29696200
 H                 -4.37115300   -4.76208900   -2.90117700
 H                 -2.96257600   -5.55649100   -1.02022900
 H                 -1.83409600   -3.94709300    0.45136100
 H                 -4.03719400   -1.44747500    2.15655700
 H                 -5.80557800    0.02949200    3.04282100
 H                 -5.85157500    2.42917600    2.41783900
 H                 -4.12046400    3.34688600    0.89502900
 H                 -2.31846600    1.84909400    0.00589700
 H                  1.62298500   -0.53617400   -3.35746900
 H                  0.38367800   -1.55354700   -1.62438000
 H                  0.35095300    1.15314000   -4.81282200
 H                  2.70253800    0.33703700   -1.30362400
 H                  0.74923300    3.26540000   -3.66361700
 H                 -0.95515400    2.86920100   -3.45947000
 H                  2.39980500    2.86203800   -1.78533300
 H                  1.80170900    2.36960700   -0.20397800
 H                 -0.51150100    0.50870000   -3.42892600
 H                 -1.26283100    4.16776900   -1.49264500
 H                  2.82275000    0.83083500   -4.98225400
 H                  2.93865400    2.18172200   -3.85309200
 H                  3.79486400    0.67636500   -3.50924100
 H                  1.65264500    5.12111300   -1.41249500
 H                  0.57283200    5.24116600   -2.80675000
 H                  0.23229400    6.16737600   -1.34642200
 H                  0.74586100    4.07294700    0.81658600
 H                 -0.67390600    5.11365600    0.70226500
 H                 -0.87294900    3.35934400    0.82227800
 H                 -0.18142600   -1.18489400   -2.02700100
84
TS3-4M_cis_diastereomer
 C                  4.01426500    0.44141600   -1.88767700
 C                  2.90767800    0.70229100   -1.06747100
 C                  2.61149000    2.01630400   -0.68986900
 C                  3.41759400    3.06207900   -1.14268400
 C                  4.51157600    2.80273600   -1.96467000
 C                  4.81063300    1.48991500   -2.33661900
 P                  1.81487700   -0.64422300   -0.47234600
 C                  3.01443500   -1.85710800    0.21613800
 C                  3.92528100   -1.39949700    1.17825700
 C                  4.80864500   -2.28176200    1.79095200
 C                  4.79040700   -3.63666600    1.45731600
 C                  3.88442100   -4.10050900    0.50698700
 C                  2.99963100   -3.21651500   -0.11070800
 Co                 0.03055800   -0.25204400    0.89017300
 O                  0.01129200    1.63938900    0.76329900
 C                 -0.94538700    2.27114600    1.59623000
 C                 -2.04870000    1.23115200    1.85080100
 C                 -1.37109300   -0.04385900    2.37583100
 C                 -0.67212600    0.20557000    3.73215700
 C                  0.32830300    1.37586900    3.61368100
 C                 -0.28054800    2.62085200    2.95217200
 C                 -1.50106600    3.52295500    0.85708500
 H                 -2.03963800    3.12104500   -0.01007000
 C                 -1.68012300    0.42935600    4.87338700
 P                 -1.27090800   -1.07170200   -0.89254200
 C                 -0.11158300   -2.19076900   -1.83843800
 C                  1.19924100   -1.41890300   -2.06122700
 C                 -1.73603100    0.11686900   -2.21336700
 C                 -1.20568100    1.41053100   -2.13781700
 C                 -1.45407300    2.32513800   -3.16207500
 C                 -2.22937100    1.95767500   -4.25883500
 C                 -2.75987600    0.66783000   -4.33743400
 C                 -2.51137200   -0.25081300   -3.32242800
 C                 -2.76860300   -2.07460900   -0.58494700
 C                 -2.65537300   -3.39964300   -0.14004300
 C                 -3.78677100   -4.11952600    0.23521100
 C                 -5.04646400   -3.52441800    0.18702100
 C                 -5.16694700   -2.20176400   -0.23664100
 C                 -4.03854400   -1.48038500   -0.61718200
 C                 -2.50209700    4.34640000    1.68272600
 H                 -0.62138800    1.69159000   -1.26570500
 H                 -1.04252600    3.32615500   -3.09480300
 H                 -2.42406400    2.67125500   -5.05190700
 H                 -3.36472900    0.37983500   -5.19022000
 H                 -2.92782000   -1.25026300   -3.38589100
 H                 -4.14520100   -0.45375400   -0.94737800
 H                 -6.14199500   -1.72868600   -0.27167900
 H                 -5.92597100   -4.08534800    0.48166500
 H                 -3.68304900   -5.14601500    0.56898500
 H                 -1.68379300   -3.87579800   -0.07787900
 H                  1.97040500   -2.04585100   -2.51356400
 H                  1.02346300   -0.57730900   -2.73577200
 H                 -0.55361000   -2.50402600   -2.78673900
 H                  0.06109700   -3.07888400   -1.22652800
 H                  3.94499200   -0.34712300    1.44008000
 H                  5.51180200   -1.91250900    2.52901100
 H                  5.47802500   -4.32458100    1.93585900
 H                  3.86485800   -5.15177500    0.24185800
 H                  2.30419600   -3.60014300   -0.84752700
 H                  4.25994900   -0.57838200   -2.16412400
 H                  5.66597300    1.28583700   -2.97120800
 H                  5.13553700    3.61812900   -2.31407200
 H                  3.18691200    4.08017100   -0.84845300
 H                  1.74872100    2.19114900   -0.05133700
 H                 -0.09376400   -0.69116500    3.99007200
 H                 -0.45864400   -1.28559500    1.89583600
 H                  0.71991200    1.63002900    4.60535900
 H                 -2.12936100   -0.82914300    2.49209300
 H                 -1.01655500    3.07673200    3.62248500
 H                  0.50796300    3.36112800    2.78787200
 H                 -2.80749200    1.59062200    2.55788600
 H                 -2.56380200    1.02875000    0.90706300
 H                  1.18607800    1.05537700    3.01393100
 C                 -0.38837100    4.43041100    0.31565300
 H                 -1.16318800    0.51573200    5.83455700
 H                 -2.26384400    1.34196500    4.73076500
 H                 -2.38320000   -0.40643100    4.94196500
 H                 -3.31223800    3.73084500    2.08080800
 H                 -2.01207100    4.84294700    2.52555800
 H                 -2.95343400    5.12738500    1.06267600
 H                  0.21286300   -1.74077100    1.43766100
 H                 -0.81663100    5.25366400   -0.26560000
 H                  0.19862500    4.87235600    1.12709800
 H                  0.29131900    3.87130500   -0.32723500
  84
4M_cis_diastereomer
 C                  3.95188400    0.85334800   -0.52875800
 C                  2.75852800    0.44783200   -1.13972500
 C                  2.26039400    1.19895500   -2.21130200
 C                  2.95171200    2.31445500   -2.67515900
 C                  4.14453000    2.70442200   -2.06920900
 C                  4.64046700    1.97110600   -0.99288700
 P                  1.75615400   -0.89664500   -0.39345200
 C                  3.01522000   -2.03368500    0.31679000
 C                  4.07277100   -2.53127700   -0.45713000
 C                  5.01129400   -3.39101900    0.10491800
 C                  4.90738300   -3.75730300    1.44809300
 C                  3.86385400   -3.26055400    2.22518400
 C                  2.91991000   -2.40280100    1.66102600
 Co                 0.00724600   -0.28537200    0.78904700
 P                 -1.37332900   -1.18427800   -0.71023500
 C                 -1.82079700   -0.17822800   -2.18504200
 C                 -2.55819400   -0.68844000   -3.26302600
 C                 -2.79227100    0.09888600   -4.38647000
 C                 -2.28717700    1.40000000   -4.44768700
 C                 -1.54994400    1.90986300   -3.38194200
 C                 -1.31632300    1.12509100   -2.25190900
 O                  0.20482500    1.55674200    0.57906600
 C                 -0.59508900    2.46721200    1.29977300
 C                 -1.91767700    1.78354500    1.72398600
 C                 -1.68893100    0.60962200    2.68460600
 C                 -0.87553300    0.99170400    3.93354500
 C                  0.42528600    1.70239900    3.51391000
 C                  0.17960900    2.88973200    2.57498300
 C                 -1.71099600    1.83134600    4.91221700
 C                 -0.89258700    3.68694400    0.36705200
 C                 -1.64424200    4.85019100    1.03342000
 H                 -1.54396200    3.28687200   -0.41985800
 C                 -0.29426500   -2.48811300   -1.49295000
 C                  1.06301900   -1.85750400   -1.84983700
 C                 -2.90936700   -2.05660900   -0.23131900
 C                 -4.16936800   -1.48397200   -0.45113500
 C                 -5.32024500   -2.10163300    0.03338400
 C                 -5.22992800   -3.29604000    0.74555600
 C                 -3.97845500   -3.86514100    0.98086200
 C                 -2.82571200   -3.24739100    0.50452200
 H                 -0.73398800    1.50631600   -1.41832500
 H                 -1.15372500    2.91862100   -3.42299700
 H                 -2.47019600    2.01029200   -5.32518400
 H                 -3.36600300   -0.30014400   -5.21565600
 H                 -2.95707400   -1.69607600   -3.21898200
 H                 -4.25281400   -0.55674100   -1.00521100
 H                 -6.28832600   -1.64783200   -0.14770100
 H                 -6.12642400   -3.77716700    1.11966400
 H                 -3.89883800   -4.78961500    1.54194500
 H                 -1.85865000   -3.68569200    0.72065000
 H                  1.78019400   -2.61722200   -2.16446800
 H                  0.93585700   -1.15614900   -2.67599800
 H                 -0.77507900   -2.91067500   -2.37738500
 H                 -0.15933700   -3.27838300   -0.75322500
 H                  4.17077300   -2.23471900   -1.49585000
 H                  5.82531800   -3.77255800   -0.50123500
 H                  5.64038800   -4.42591000    1.88547600
 H                  3.78126100   -3.54019600    3.26941000
 H                  2.09781600   -2.01944300    2.25372800
 H                  1.31949600    0.93758600   -2.67781600
 H                  2.54965900    2.88541900   -3.50464200
 H                  4.67897700    3.57678300   -2.42777100
 H                  5.56366200    2.27063700   -0.50930900
 H                  4.34454700    0.29673900    0.31384300
 H                 -0.60420400    0.06321000    4.44994800
 H                  0.05437200   -1.71279700    1.27197100
 H                  0.97091300    2.03101200    4.40529000
 H                 -2.64866600    0.16652400    2.96975600
 H                 -0.36541200    3.67420400    3.10960000
 H                  1.13991900    3.31253000    2.26961000
 H                 -2.58594400    2.49963700    2.21028800
 H                 -2.42895500    1.43218500    0.82254700
 H                  1.07528200    0.98410400    3.00080800
 C                  0.38472400    4.20172500   -0.31192300
 H                 -1.13273300    2.06357300    5.81139200
 H                 -2.03004700    2.77912800    4.47222200
 H                 -2.61069500    1.29036000    5.22084400
 H                 -2.56429700    4.52812600    1.52710900
 H                 -1.02030900    5.35258600    1.77821900
 H                 -1.91922100    5.59866200    0.28357400
 H                 -1.17172200   -0.27974100    2.18848100
 H                  0.13823500    4.92212600   -1.09909700
 H                  1.03447600    4.71212200    0.40687600
 H                  0.94796700    3.37463500   -0.74253300
113
5M_cis_diastereomer
 C                  3.08214000   -2.06499900    2.35261000
 C                  2.70336700   -1.13086400    1.18660100
 C                  3.08427100   -1.80548700   -0.14178600
 C                  4.51796000   -2.34965600   -0.24155200
 C                  5.08391800   -2.86819400    1.05638300
 C                  4.43265300   -2.71876800    2.21147900
 O                  1.25199900   -1.08137300    1.13699800
 Co                -0.16539200   -0.23081800   -0.12249500
 O                 -0.50104600    0.47508900    1.68325800
 C                 -1.59591200    0.60710400    2.56279200
 C                 -2.70033500   -0.41065200    2.20961300
 C                 -2.20590900   -1.85726200    2.32933100
 C                 -1.68033800   -2.19217400    3.73811200
 C                 -0.60484700   -1.16387000    4.14391700
 C                 -1.08254400    0.28741600    3.99135800
 C                 -2.11168600    2.08249800    2.50025900
 C                 -3.22019900    2.44222400    3.50394300
 C                 -2.81216900   -2.28925500    4.77232700
 C                  3.20812300    0.33622500    1.33122800
 C                  2.76819900    1.00037200    2.64728300
 C                  6.43252600   -3.52963000    0.96407500
 P                 -1.85508300   -0.52388400   -1.52817400
 C                 -3.62654800   -0.01387100   -1.36287800
 C                 -4.07550000    1.24902000   -1.76573600
 C                 -5.39527200    1.63894100   -1.54526200
 C                 -6.28590500    0.77512300   -0.91278200
 C                 -5.85002900   -0.48606100   -0.50674000
 C                 -4.53355300   -0.87576000   -0.72999000
 C                 -2.06067400   -2.26656200   -2.09345500
 C                 -1.34499900   -3.28480700   -1.45601100
 C                 -1.49149300   -4.61024800   -1.86183400
 C                 -2.34592500   -4.92816600   -2.91522100
 C                 -3.06169600   -3.91760300   -3.55856900
 C                 -2.92584300   -2.59559200   -3.14482000
 C                 -1.31836600    0.36844700   -3.08342900
 C                 -0.59230700    1.68688100   -2.76393100
 P                  0.63869900    1.48406800   -1.36629200
 C                  2.23843400    1.23142900   -2.24120700
 C                  3.39063000    1.95285500   -1.90660100
 C                  4.61578000    1.64706500   -2.49676800
 C                  4.70804900    0.62363300   -3.43696300
 C                  3.56480800   -0.09737000   -3.78182300
 C                  2.34352800    0.19805200   -3.18420900
 C                  0.79458100    3.17818600   -0.68607400
 C                  0.75290800    3.30473800    0.70595200
 C                  0.88624300    4.56089700    1.29670400
 C                  1.05774300    5.69271800    0.50272000
 C                  1.09526400    5.57146700   -0.88827100
 C                  0.96827600    4.31878100   -1.48157000
 C                 -2.56409200    2.47798000    1.08945900
 C                  4.71644300    0.53817400    1.14034500
 H                 -4.20613200   -1.85831200   -0.40949700
 H                 -6.53539400   -1.16712600   -0.01478000
 H                 -7.31103400    1.08090400   -0.73738500
 H                 -5.72369600    2.62224300   -1.86299200
 H                 -3.40144700    1.94755500   -2.24490900
 H                 -3.50431800   -1.81848300   -3.63177000
 H                 -3.72964600   -4.16076000   -4.37739600
 H                 -2.45738500   -5.95876000   -3.23317800
 H                 -0.93653600   -5.39166300   -1.35498600
 H                 -0.66859400   -3.03577600   -0.64686700
 H                 -0.10234200    2.08490400   -3.65503300
 H                 -1.29929000    2.43788200   -2.40419400
 H                 -2.17573700    0.53975900   -3.73745300
 H                 -0.65089300   -0.32510500   -3.59574200
 H                  3.33714800    2.74942700   -1.17488900
 H                  5.49887100    2.21061900   -2.21686300
 H                  5.66178600    0.38586500   -3.89412200
 H                  3.62643600   -0.90074700   -4.50748700
 H                  1.47777100   -0.40484000   -3.42748500
 H                  1.01476700    4.22745500   -2.56138500
 H                  1.22728300    6.45228700   -1.50690900
 H                  1.15903000    6.66963300    0.96255200
 H                  0.84613400    4.65300300    2.37648500
 H                  0.57363000    2.41747300    1.30420100
 H                 -1.19914500   -3.17739100    3.69204900
 H                  0.32670500   -1.00679100   -1.28740500
 H                 -0.29109300   -1.34308100    5.17911700
 H                 -3.00532500   -2.55374900    2.05013200
 H                 -1.87476700    0.47614000    4.72067200
 H                 -0.26502300    0.97794900    4.22601400
 H                 -3.57288400   -0.26153800    2.85341600
 H                 -3.02879400   -0.22208700    1.19136900
 H                  0.27839700   -1.32597700    3.52245900
 H                 -1.23110400    2.68781500    2.74916000
 H                 -2.41842700   -2.56798600    5.75480400
 H                 -3.34615400   -1.34277200    4.88897500
 H                 -3.54552000   -3.04610100    4.47662500
 H                 -4.12603700    1.85457500    3.32540900
 H                 -2.91735200    2.28949400    4.54171500
 H                 -3.49369100    3.49686000    3.39614600
 H                 -3.51512700    2.00641100    0.83323500
 H                 -2.70129000    3.56176600    1.02010200
 H                 -1.82873700    2.18458700    0.34241000
 H                 -1.39430500   -2.00791800    1.61113400
 H                  0.82346600   -0.50133100    1.82471400
 H                  2.38145800   -2.63601200   -0.25226300
 H                  2.87572200   -1.11961700   -0.96218000
 H                  4.53357500   -3.15900500   -0.98271300
 H                  5.20209400   -1.59341700   -0.64260100
 H                  4.87813800   -3.10737500    3.12470500
 H                  2.30640700   -2.83911600    2.39821800
 H                  3.01877400   -1.53501300    3.30650600
 H                  2.70128000    0.86784600    0.52098300
 H                  6.79022400   -3.86704600    1.93931400
 H                  6.39969400   -4.39526200    0.29192800
 H                  7.17534900   -2.83849800    0.54736700
 H                  2.97728200    2.07250600    2.59802800
 H                  1.69807200    0.89483500    2.83230500
 H                  3.31579100    0.59881300    3.50468900
 H                  4.96564000    1.59041400    1.30582300
 H                  5.29402300   -0.06054000    1.84801000
 H                  5.03779900    0.28952200    0.12995900
  113
TS5M_cis_diastereomer
 C                  1.36463700   -2.82863900    2.23471900
 C                  2.09888000   -1.68972600    2.58009000
 C                  3.01138400   -1.76027600    3.64069700
 C                  3.17633500   -2.94654700    4.34968500
 C                  2.44094000   -4.07934300    3.99775400
 C                  1.53864900   -4.01951100    2.93808900
 P                  1.84781400   -0.13415200    1.62489700
 C                  1.34951200    1.09855600    2.94248900
 C                  0.62653800    2.31647000    2.34105500
 P                 -0.59325400    1.80935300    1.01078700
 Co                 0.11999100   -0.20186800    0.23680300
 O                 -1.18570700   -1.24366100   -0.85237700
 C                 -0.70437100    3.29921800   -0.05235300
 C                 -0.72874700    3.09646200   -1.43641000
 C                 -0.83444700    4.18561000   -2.30076000
 C                 -0.91088200    5.47945100   -1.79001200
 C                 -0.88331500    5.68780800   -0.40947500
 C                 -0.78599300    4.60241700    0.45659500
 C                 -2.20551600    1.80909800    1.89827200
 C                 -3.33194800    2.46942000    1.39457600
 C                 -4.56645000    2.35084600    2.03081000
 C                 -4.69362500    1.57603100    3.18116800
 C                 -3.57633300    0.91496700    3.69168100
 C                 -2.34517200    1.02528100    3.05312800
 O                  0.42735100    0.07703700   -1.76651000
 C                  1.49722100   -0.12603400   -2.69453200
 C                  2.54062500   -1.07852600   -2.08377100
 C                  1.96685900   -2.47811800   -1.82771600
 C                  1.39896800   -3.13174700   -3.10154000
 C                  0.36277600   -2.18566300   -3.74072000
 C                  0.91391600   -0.77096000   -3.97190500
 C                  2.07888800    1.28536800   -3.01445700
 C                  2.58484100    2.00766200   -1.75964800
 C                  2.50201500   -3.54577000   -4.08709900
 C                  3.59851200    0.34049100    1.26606100
 C                  4.03565100    1.66757200    1.34596100
 C                  5.33736600    2.01166000    0.98732700
 C                  6.22222800    1.03503800    0.53698400
 C                  5.79863600   -0.29130300    0.45477200
 C                  4.49978600   -0.63485200    0.81648400
 C                  3.17898300    1.31005100   -4.08815000
 H                  4.18489900   -1.67011400    0.75319500
 H                  6.48058400   -1.06037200    0.10967400
 H                  7.23347600    1.30343600    0.25344000
 H                  5.65621400    3.04575800    1.05493400
 H                  3.36612200    2.44945400    1.67963600
 H                  3.60325400   -0.89071400    3.90404900
 H                  3.88107700   -2.98975600    5.17262400
 H                  2.57450200   -5.00472500    4.54680600
 H                  0.96787900   -4.89742700    2.65725700
 H                  0.65296500   -2.77690300    1.41920000
 H                  0.12769000    2.89377900    3.12203100
 H                  1.33353400    2.97732900    1.83562800
 H                  2.22133400    1.40392000    3.52447200
 H                  0.68579800    0.54829400    3.61073400
 H                 -3.25061900    3.07011900    0.49728400
 H                 -5.42999900    2.86266300    1.62086300
 H                 -5.65505100    1.48213100    3.67310500
 H                 -3.66623000    0.30234300    4.58183200
 H                 -1.49928000    0.46867700    3.43719000
 H                 -0.78209900    4.76918600    1.52831400
 H                 -0.94286400    6.69448400   -0.01069200
 H                 -0.98953800    6.32617500   -2.46295100
 H                 -0.84789500    4.02081500   -3.37247700
 H                 -0.62932800    2.08816000   -1.82107600
 H                  0.87204400   -4.04598400   -2.80123900
 H                 -0.37595600   -0.67084600    1.54243500
 H                  0.01224000   -2.60185600   -4.69218300
 H                  2.73581100   -3.12070000   -1.38389500
 H                  1.69272700   -0.81434000   -4.73687700
 H                  0.12564300   -0.11845700   -4.36223000
 H                  3.41213500   -1.14727900   -2.74186200
 H                  2.88825700   -0.64961600   -1.14720200
 H                 -0.50538800   -2.13544600   -3.08291300
 H                  1.22144000    1.85110000   -3.40015100
 H                  2.07497800   -4.05103900   -4.95892100
 H                  3.07314600   -2.68829700   -4.45255500
 H                  3.20947700   -4.23360900   -3.61338400
 H                  4.06171100    0.74906800   -3.76679600
 H                  2.84787900    0.90325700   -5.04536600
 H                  3.49969300    2.34113700   -4.26597500
 H                  3.50914100    1.55967200   -1.38927600
 H                  2.79424300    3.05776300   -1.98523600
 H                  1.84911200    1.97837100   -0.95843100
 H                  1.16130800   -2.39854500   -1.09240700
 H                 -0.53338900   -0.67664900   -1.65116700
 C                 -2.61639900   -1.34763800   -0.85332500
 C                 -3.00056900   -1.70587200    0.59677500
 C                 -3.18433600    0.02699600   -1.33059800
 C                 -4.41773900   -2.25708200    0.82384800
 H                 -2.27162100   -2.46281500    0.89956200
 H                 -2.82029400   -0.84165000    1.23628600
 C                 -4.96405400   -3.07723400   -0.31713200
 H                 -4.41391000   -2.87412900    1.73216200
 H                 -5.12740500   -1.45078800    1.03997800
 C                 -4.31200100   -3.17984000   -1.47669300
 C                 -6.29443300   -3.73697300   -0.07139400
 C                 -2.97905700   -2.53984100   -1.76573400
 H                 -4.74415200   -3.78137600   -2.27407600
 H                 -2.18250400   -3.28173500   -1.62931600
 H                 -2.92452300   -2.24832000   -2.81752900
 C                 -4.68688200    0.25461400   -1.11396000
 H                 -2.65566500    0.75373800   -0.70670500
 C                 -2.82985100    0.34866100   -2.79111600
 H                 -6.64067600   -4.29746600   -0.94274300
 H                 -6.24004600   -4.42577500    0.78022200
 H                 -7.05766000   -2.99013300    0.17989300
 H                 -3.01855700    1.40763000   -2.99026200
 H                 -1.78019900    0.15880400   -3.01144000
 H                 -3.44281600   -0.22929800   -3.48906500
 H                 -4.97372400    1.22225100   -1.53731300
 H                 -5.28494600   -0.51769500   -1.60337500
 H                 -4.94745200    0.28023600   -0.05665300
113
Product_OH_cis_diastereomer on 1M
 C                  3.34601200   -1.77561200    1.89926100
 C                  2.83767700   -0.84571400    0.77039300
 C                  3.13468500   -1.53989900   -0.57801700
 C                  4.57762300   -1.99934800   -0.80947700
 C                  5.21616300   -2.60024300    0.41860400
 C                  4.64865300   -2.48090000    1.62109600
 O                  1.43821500   -0.74728100    0.91234200
 Co                 0.04397100   -0.05874100   -0.18148800
 O                 -0.62807400    0.12715800    1.83644800
 C                 -1.65507700   -0.47434200    2.68314800
 C                 -2.15504200   -1.76198200    2.01259900
 C                 -1.06102100   -2.83425800    1.90961800
 C                 -0.42732300   -3.17841200    3.27044300
 C                  0.08319300   -1.88587400    3.93918600
 C                 -1.00181900   -0.80216700    4.03868500
 C                 -2.74653100    0.61785900    2.83173700
 C                 -3.89996000    0.22915800    3.77058500
 C                 -1.37985100   -3.96895600    4.17954500
 C                  3.44687600    0.59955000    0.85267800
 C                  2.75568900    1.44351100    1.93423700
 C                  6.53304100   -3.29787700    0.20644400
 P                 -1.47623300   -0.52634400   -1.73048200
 C                 -3.31437400   -0.61969900   -1.56773100
 C                 -4.14074100    0.49030400   -1.77784400
 C                 -5.51171900    0.41196700   -1.54114200
 C                 -6.07870800   -0.77521000   -1.08378900
 C                 -5.26623500   -1.89002100   -0.87687900
 C                 -3.89826100   -1.81294100   -1.11927100
 C                 -1.13551200   -2.09513000   -2.63428200
 C                 -0.15891100   -2.96031600   -2.13313800
 C                  0.12367300   -4.15882100   -2.78641200
 C                 -0.56489700   -4.49813700   -3.94896300
 C                 -1.54326400   -3.63997000   -4.45432100
 C                 -1.83256000   -2.44780800   -3.79660400
 C                 -1.23154600    0.78023000   -3.04765100
 C                 -1.02530700    2.17472500   -2.43211600
 P                  0.03434900    2.11304200   -0.88305200
 C                  1.67724400    2.69470700   -1.46850100
 C                  2.39643900    3.68405100   -0.78922300
 C                  3.70230300    3.99237500   -1.16579800
 C                  4.30503400    3.32336900   -2.22861600
 C                  3.59195200    2.34183300   -2.91740100
 C                  2.29163800    2.02551000   -2.53692300
 C                 -0.58391500    3.55038200    0.08330000
 C                 -0.69392500    3.41049100    1.47085000
 C                 -1.14383300    4.47438700    2.25216800
 C                 -1.49049500    5.68392700    1.65466600
 C                 -1.38263000    5.83179800    0.27078500
 C                 -0.92691000    4.77326700   -0.50984400
 C                 -3.32106500    1.06977400    1.48341400
 C                  4.96742800    0.69510400    1.05789500
 H                 -3.27847300   -2.68897700   -0.96513600
 H                 -5.69830400   -2.82181400   -0.52927800
 H                 -7.14443300   -0.83366400   -0.89434800
 H                 -6.13516400    1.28317300   -1.70866200
 H                 -3.72619200    1.42939900   -2.12096400
 H                 -2.60948900   -1.79585300   -4.18050800
 H                 -2.08332500   -3.90367300   -5.35692700
 H                 -0.34436100   -5.42888800   -4.45965900
 H                  0.88177500   -4.82290200   -2.38653700
 H                  0.38185200   -2.68337500   -1.23666300
 H                 -0.59453600    2.85942500   -3.16550300
 H                 -1.97874800    2.59415500   -2.10563600
 H                 -2.06784300    0.77841400   -3.75004200
 H                 -0.34205900    0.46392700   -3.59461200
 H                  1.94368400    4.20517900    0.04513100
 H                  4.25022900    4.75405000   -0.62214500
 H                  5.32322600    3.55997500   -2.51568100
 H                  4.05408600    1.81151800   -3.74263800
 H                  1.76622100    1.23042900   -3.05241800
 H                 -0.83187900    4.90384300   -1.58216500
 H                 -1.64836000    6.77308700   -0.19759700
 H                 -1.84373300    6.50989200    2.26192700
 H                 -1.22846200    4.35361000    3.32648400
 H                 -0.45093100    2.45951500    1.92759500
 H                  0.44478500   -3.81505500    3.07814100
 H                  0.76563600   -0.27367200   -1.43426100
 H                  0.46777300   -2.10565700    4.94088300
 H                 -1.47578800   -3.73681500    1.44738200
 H                 -1.77851100   -1.13677700    4.72887500
 H                 -0.58080300    0.11904600    4.45544300
 H                 -3.01156100   -2.14842600    2.57226300
 H                 -2.51509500   -1.51157000    1.01638900
 H                  0.92947500   -1.50766700    3.36022600
 H                 -2.22516900    1.47371400    3.27734600
 H                 -0.88737600   -4.24058100    5.11828200
 H                 -2.27798400   -3.39915100    4.43368600
 H                 -1.70520400   -4.89242800    3.69098100
 H                 -4.45490400   -0.62971500    3.38267200
 H                 -3.56358700   -0.00992400    4.78118400
 H                 -4.60447000    1.06174700    3.84870500
 H                 -3.95033800    0.29550600    1.04123100
 H                 -3.94086900    1.96032400    1.62044900
 H                 -2.53763400    1.31807000    0.76963400
 H                 -0.27360900   -2.46855800    1.24658700
 H                  0.26741800   -0.26291700    2.00635500
 H                  2.48384800   -2.41964400   -0.59475400
 H                  2.79402400   -0.88989500   -1.38710600
 H                  4.59485900   -2.73871300   -1.62143400
 H                  5.20289500   -1.17189700   -1.16985900
 H                  5.14575700   -2.92787300    2.48089000
 H                  2.55969700   -2.52244200    2.06270200
 H                  3.41966700   -1.21793800    2.83967700
 H                  3.21263200    1.06169400   -0.11006900
 H                  6.94604900   -3.68609500    1.14041800
 H                  6.42867400   -4.13308500   -0.49671400
 H                  7.26877800   -2.61192400   -0.23185700
 H                  3.16379800    2.45848100    1.93604400
 H                  1.68485000    1.50919000    1.75816100
 H                  2.91043900    1.02104400    2.93297300
 H                  5.26771200    1.74757000    1.04797800
 H                  5.26729200    0.27358700    2.02151700
 H                  5.53863800    0.18667100    0.28345300
  82
1R_OH
 C                 -3.82247900   -0.56757400   -0.53905400
 C                 -2.63860000   -0.59795500   -1.28963800
 C                 -2.62859700    0.00229000   -2.55366000
 C                 -3.78028500    0.60184500   -3.06278400
 C                 -4.95557200    0.61258300   -2.31546300
 C                 -4.97205300    0.02502800   -1.04993900
 P                 -1.11609300   -1.26472800   -0.49924400
 Co                 0.10004100    0.03449800    0.76521000
 C                  0.60199600    0.98026900    2.45533400
 C                 -0.79574700    0.66214200    2.42449300
 C                 -1.82484900    1.70764200    2.02167800
 C                 -1.18978600    2.77541600    1.12253500
 C                 -0.02565100    3.41760800    1.88965000
 C                  1.09010100    2.41369100    2.24710000
 O                 -0.64580900    2.04381500   -0.02644600
 C                 -2.18277700    3.82189600    0.55842500
 C                 -2.75547800    4.77288300    1.62013300
 C                  1.52084300    0.15175800    3.33333300
 C                 -1.68994000   -2.88918300    0.16158400
 C                 -1.29926900   -3.24292200    1.45664400
 C                 -1.66358700   -4.47619800    1.99565100
 C                 -2.42897400   -5.36447200    1.24306800
 C                 -2.82945600   -5.01707600   -0.04844700
 C                 -2.46158800   -3.78709700   -0.58687300
 C                 -0.05181700   -1.83174600   -1.95540800
 C                  1.00610800   -0.76604200   -2.27518200
 P                  1.73135100   -0.17171900   -0.64068100
 C                  3.03025300   -1.45457700   -0.37301700
 C                  4.11226100   -1.63492300   -1.24472900
 C                  5.03212900   -2.65614800   -1.02547600
 C                  4.87741900   -3.51521900    0.06417200
 C                  3.80400200   -3.34527400    0.93536400
 C                  2.88748300   -2.31664000    0.71886200
 C                  2.67728100    1.33883800   -1.09270500
 C                  3.86635500    1.64943100   -0.41724900
 C                  4.48335300    2.88433900   -0.59429800
 C                  3.91953800    3.83971300   -1.44035200
 C                  2.73351500    3.54702300   -2.11097200
 C                  2.11669200    2.30860500   -1.93824800
 C                 -3.31688400    3.16952800   -0.24378400
 H                 -3.83887500   -1.01775600    0.44753200
 H                 -5.88113800    0.03364600   -0.45870900
 H                 -5.84967000    1.08038300   -2.71150700
 H                 -3.75709500    1.06168700   -4.04480900
 H                 -1.72502000    0.00526400   -3.15156900
 H                 -2.78501800   -3.51696300   -1.58627800
 H                 -3.43015100   -5.70502600   -0.63335900
 H                 -2.71809800   -6.32230300    1.66111400
 H                 -1.35675000   -4.73848000    3.00212300
 H                 -0.72117000   -2.53440000    2.04089400
 H                  1.78419000   -1.15088700   -2.93808900
 H                  0.54331600    0.09725700   -2.75848100
 H                 -0.65715400   -2.08913200   -2.82732300
 H                  0.43716000   -2.74653500   -1.60907500
 H                  4.24006900   -0.96769800   -2.09041000
 H                  5.86868500   -2.78472700   -1.70348200
 H                  5.59316600   -4.31211700    0.23244300
 H                  3.68023500   -4.00856400    1.78405700
 H                  2.05634300   -2.17578600    1.40109300
 H                  1.19488400    2.10295300   -2.47124100
 H                  2.28741300    4.28093600   -2.77322700
 H                  4.39933300    4.80238800   -1.57404500
 H                  5.40497600    3.10359500   -0.06646400
 H                  4.30711800    0.91942200    0.25190300
 H                  1.58139700    2.76893200    3.16517200
 H                 -1.17181500   -0.11065100    3.09599400
 H                 -0.43548100    3.84823200    2.80648700
 H                  0.38413500    4.25310900    1.30815000
 H                 -2.25029800    2.22044600    2.89529500
 H                 -2.65261000    1.22649200    1.49559900
 H                  1.86655600    2.43086400    1.47564900
 H                 -1.58796200    4.42847800   -0.14009200
 H                  0.03219900    2.59318900   -0.43781300
 H                  1.58925700    0.55982300    4.35421600
 H                  1.16840500   -0.88167800    3.41844300
 H                  2.53662400    0.11466000    2.92512600
 H                 -3.32353900    4.22215600    2.37536400
 H                 -1.97930600    5.34684400    2.13036300
 H                 -3.43888200    5.48613200    1.15052500
 H                 -4.04935400    2.69787300    0.41659900
 H                 -3.84681400    3.92298500   -0.83394600
 H                 -2.93841400    2.40279900   -0.91893500
84
TS1-2R_OH
 C                  3.87439100    0.31319100   -0.27626400
 C                  2.73957400    0.43526700   -1.09009100
 C                  2.80108000   -0.05314200   -2.39899600
 C                  3.97410700   -0.62548700   -2.89057100
 C                  5.09916100   -0.72939500   -2.07802600
 C                  5.04345400   -0.26003800   -0.76531000
 P                  1.20216100    1.15091800   -0.34721500
 Co                -0.11125700   -0.07044900    0.94386200
 C                 -0.50845200   -1.39318000    2.43668900
 C                  0.89718200   -1.18600400    2.25751200
 C                  1.76483200   -2.19829500    1.52115300
 C                  0.93574600   -3.07535400    0.57751300
 C                 -0.19407100   -3.72239100    1.38771900
 C                 -1.17441400   -2.69084700    1.96446200
 O                  0.35253800   -2.15016800   -0.39649900
 C                  1.75836700   -4.12616100   -0.21312000
 C                  2.32972100   -5.25661700    0.65671600
 C                 -1.17370600   -0.82075400    3.67694900
 C                  1.85149600    2.76472400    0.27966900
 C                  2.16078100    2.86749400    1.64130800
 C                  2.67450700    4.05148900    2.16802400
 C                  2.87703600    5.15263400    1.33877000
 C                  2.57420600    5.06079200   -0.01976600
 C                  2.07190400    3.87361400   -0.54731500
 C                  0.20054700    1.65869100   -1.85975900
 C                 -0.90041900    0.61141200   -2.07901200
 P                 -1.76272000    0.34715000   -0.42963700
 C                 -2.81689300    1.86959900   -0.38777000
 C                 -4.09811600    1.93166700   -0.95168000
 C                 -4.81972500    3.12323900   -0.94403500
 C                 -4.26777800    4.27567200   -0.38584200
 C                 -2.98976100    4.22878000    0.16727000
 C                 -2.27217300    3.03426300    0.17128100
 C                 -2.97967800   -0.98888100   -0.76988000
 C                 -3.97184900   -1.22058400    0.19539400
 C                 -4.83949700   -2.29947700    0.08045500
 C                 -4.71787500   -3.18601100   -0.99201300
 C                 -3.73126000   -2.97360900   -1.95047200
 C                 -2.87009100   -1.87882800   -1.84467900
 C                  2.86910800   -3.48097600   -1.04870000
 H                  3.84378200    0.67719000    0.74493800
 H                  5.91259600   -0.34048700   -0.12169600
 H                  6.00939100   -1.17766700   -2.45971300
 H                  4.00235000   -0.99844600   -3.90857900
 H                  1.93540500   -0.00071100   -3.04746800
 H                  1.85872700    3.81378400   -1.60829400
 H                  2.73537500    5.91314400   -0.67062200
 H                  3.27020700    6.07698900    1.74681500
 H                  2.91052100    4.11393100    3.22450500
 H                  1.99729500    2.01140100    2.28730700
 H                 -1.60506300    0.91016600   -2.85857600
 H                 -0.44556900   -0.34455300   -2.35277700
 H                  0.81726900    1.79279800   -2.74978600
 H                 -0.24886600    2.62645300   -1.62696700
 H                 -4.53712100    1.04497600   -1.39337600
 H                 -5.81296200    3.15195700   -1.37869300
 H                 -4.82999000    5.20273500   -0.38199400
 H                 -2.54985500    5.11972400    0.60141000
 H                 -1.28255700    3.01217300    0.61042500
 H                 -2.12434100   -1.72153500   -2.61457400
 H                 -3.63202100   -3.65435000   -2.78884400
 H                 -5.38625500   -4.03523600   -1.07592000
 H                 -5.60248600   -2.45931100    0.83407400
 H                 -4.05087800   -0.55185100    1.04602800
 H                 -0.26325700    1.75664900    2.41036300
 H                 -1.69312500   -3.16032800    2.81161200
 H                  1.43073900   -0.63378600    3.03263500
 H                  0.26541500   -4.28259400    2.20613000
 H                 -0.72897700   -4.45314000    0.76699100
 H                  2.27617400   -2.86305200    2.23018300
 H                  2.53877100   -1.68366600    0.94904000
 H                 -1.95726300   -2.47748400    1.23437800
 H                  1.03898400   -4.57950300   -0.91061000
 H                 -0.45217400   -2.55134800   -0.74459000
 H                 -1.18125900   -1.55866000    4.49394200
 H                 -0.65391700    0.06595600    4.04457600
 H                 -2.21553400   -0.53781400    3.48694200
 H                  3.02223600   -4.86562600    1.40774800
 H                  1.55208000   -5.82190900    1.17390800
 H                  2.88762700   -5.95980400    0.03156800
 H                  3.68313100   -3.11429500   -0.41801900
 H                  3.29469900   -4.20802500   -1.74689500
 H                  2.48787700   -2.63470800   -1.61635000
 H                 -0.95382900    1.49333800    2.27382300
  84
2R_6b_OH
 C                 -2.65920800    2.24883100   -1.77283400
 C                 -1.84795200    2.54712800   -0.67211700
 C                 -2.33667400    3.42803200    0.30405800
 C                 -3.59706200    4.00038100    0.17966600
 C                 -4.40398600    3.68746500   -0.91617800
 C                 -3.93210100    2.81168900   -1.88978600
 P                 -0.23093400    1.73126600   -0.34269700
 C                  0.94378100    3.16034500   -0.37494000
 C                  0.67532300    4.35181200   -1.06106500
 C                  1.62334300    5.37140700   -1.10559300
 C                  2.85757700    5.21066700   -0.47590300
 C                  3.13778800    4.02571800    0.20174800
 C                  2.18544100    3.00993600    0.25554100
 Co                -0.01110300    0.08697700    1.11427100
 C                 -0.99914900   -1.41652400    2.06517700
 C                 -1.57998200   -0.16924100    2.42096500
 C                 -2.96605500    0.21830400    1.89822900
 C                 -3.72071200   -0.95994700    1.27625600
 C                 -2.84004600   -1.77859700    0.32272100
 C                 -1.69150500   -2.40017300    1.12518600
 C                 -1.28946300    0.39433800    3.80230700
 O                 -2.21237500   -0.88245000   -0.63905400
 C                 -3.68137000   -2.80815500   -0.48269100
 C                 -2.83008100   -3.60425800   -1.47812200
 P                  1.53053300   -0.78846500   -0.20428100
 C                  1.54597700    0.20689900   -1.80566600
 C                  0.19882700    0.91850400   -1.97500800
 C                  1.33820400   -2.53204500   -0.78172800
 C                  1.75085700   -3.56421100    0.07313900
 C                  1.54840200   -4.89549900   -0.27249500
 C                  0.92532500   -5.22017500   -1.47914200
 C                  0.50103100   -4.20216400   -2.32787600
 C                  0.69866800   -2.86649900   -1.97846900
 C                  3.33780400   -0.78519300    0.20553400
 C                  3.78536200   -0.35198900    1.45554900
 C                  5.14919700   -0.31204400    1.74895500
 C                  6.08041800   -0.70617100    0.79206800
 C                  5.64380800   -1.14883200   -0.45784400
 C                  4.28369800   -1.19166400   -0.74643900
 C                 -4.51667300   -3.76281700    0.38513700
 H                  2.23352500   -3.31989900    1.01340200
 H                  1.87783300   -5.68166800    0.39797500
 H                  0.76706200   -6.25796400   -1.74972400
 H                  0.00121700   -4.44398300   -3.25923000
 H                  0.33644300   -2.09045200   -2.64145800
 H                  3.95245800   -1.55295400   -1.71375700
 H                  6.36401400   -1.46423500   -1.20476400
 H                  7.14045300   -0.67457700    1.01772700
 H                  5.47996300    0.02509000    2.72506700
 H                  3.06540500   -0.04935500    2.20656800
 H                  0.22344500    1.64928100   -2.78699900
 H                 -0.58675100    0.18440100   -2.16443300
 H                  1.78856800   -0.41349200   -2.67029100
 H                  2.34775100    0.94015400   -1.69256200
 H                 -0.28059300    4.48645200   -1.55389200
 H                  1.39893900    6.29148500   -1.63419600
 H                  3.59493400    6.00475900   -0.51297200
 H                  4.09558200    3.88955800    0.69155400
 H                  2.40808700    2.09477300    0.79058800
 H                 -2.30553500    1.58498700   -2.55215800
 H                 -4.54961500    2.56800800   -2.74735000
 H                 -5.39194900    4.12404100   -1.00768900
 H                 -3.95725000    4.68085500    0.94312900
 H                 -1.72409900    3.65233800    1.17110800
 H                 -3.56692200    0.60692300    2.72982800
 H                 -0.36395300   -1.90786400    2.80159500
 H                 -4.06474300   -1.62444100    2.07359200
 H                 -4.61565200   -0.60652800    0.74699500
 H                 -2.10818900   -3.22507300    1.71607200
 H                 -0.97534600   -2.84648700    0.43434400
 H                 -2.90343500    1.03668900    1.18151000
 H                 -4.38464600   -2.19558100   -1.06521600
 H                 -2.84990700   -0.19745200   -0.87053500
 H                 -2.04702600    0.05850000    4.52597600
 H                 -0.31364300    0.07337300    4.17449600
 H                 -1.30058500    1.48966800    3.80287500
 H                 -3.87866900   -4.38739200    1.01719700
 H                 -5.22008700   -3.23427500    1.03121000
 H                 -5.09803200   -4.43311200   -0.25459200
 H                 -2.16680900   -4.30495900   -0.96498000
 H                 -3.47093300   -4.18404000   -2.14937200
 H                 -2.20909300   -2.93921800   -2.07698600
 H                  0.73033400    1.18112000    2.21519700
 H                  1.11938300    0.49018900    2.34689900
84
TS2-3R_6b_OH
 C                  4.07110600    0.61003800    1.14488800
 C                  3.63243400   -0.09897800    0.02385000
 C                  4.56603900   -0.50263700   -0.94086300
 C                  5.91303300   -0.18755700   -0.79089500
 C                  6.34354500    0.52741100    0.32824300
 C                  5.42237500    0.92251100    1.29525800
 P                  1.83322800   -0.45614200   -0.18713700
 C                  1.88535300   -2.20582400   -0.76769700
 C                  2.47649400   -3.15846500    0.07379200
 C                  2.44101200   -4.51069200   -0.24818600
 C                  1.80698700   -4.93660500   -1.41685900
 C                  1.21657300   -3.99923800   -2.25933300
 C                  1.25410100   -2.64210500   -1.93681200
 Co                 0.37412500    0.04141600    1.39812300
 P                 -0.58521700    1.52076700   -0.18221600
 C                 -0.06191700    0.82665000   -1.83121000
 C                  1.43908000    0.51916300   -1.73642000
 C                 -2.34915300    2.00397700   -0.40553900
 C                 -3.09201300    1.77003700   -1.56899300
 C                 -4.43652100    2.13791100   -1.63755100
 C                 -5.05224800    2.75708100   -0.55135400
 C                 -4.31503800    3.01066400    0.60554600
 C                 -2.97648800    2.63632000    0.67687100
 C                  0.21344900    3.19661800   -0.31828600
 C                 -0.34755700    4.21742400   -1.09972400
 C                  0.31209800    5.43271800   -1.26113800
 C                  1.54723700    5.64733200   -0.64850700
 C                  2.11321900    4.64028500    0.12900300
 C                  1.45002900    3.42476000    0.29545800
 H                  0.76934800   -1.93524000   -2.59857600
 H                  0.71717700   -4.32047400   -3.16650300
 H                  1.77442800   -5.99114500   -1.66596000
 H                  2.90609500   -5.23384700    0.41249100
 H                  2.96970200   -2.83589400    0.98471400
 H                  3.34165300    0.91142900    1.88918700
 H                  5.75329700    1.47153300    2.16992800
 H                  7.39396500    0.76979300    0.44561900
 H                  6.62798500   -0.50242800   -1.54302400
 H                  4.24085500   -1.07395700   -1.80358300
 H                 -0.26040600    1.53046200   -2.64361800
 H                 -0.65352600   -0.07902400   -1.97957100
 H                  1.81225200    0.00168400   -2.62215700
 H                  2.00482600    1.44925200   -1.64473500
 H                 -1.30738500    4.06705500   -1.58005900
 H                 -0.13832100    6.21293400   -1.86526100
 H                  2.06101500    6.59393000   -0.77543700
 H                  3.07178300    4.79730900    0.61156400
 H                  1.87563100    2.64675500    0.91597000
 H                 -2.63359000    1.28436100   -2.42106800
 H                 -4.99987700    1.94333800   -2.54363400
 H                 -6.09656300    3.04249700   -0.60650400
 H                 -4.78380000    3.49651200    1.45398400
 H                 -2.41075600    2.83130400    1.58202500
 H                 -0.42890400    0.54178100    2.54805000
 H                  1.24108000    1.12561200    2.05093500
 C                 -0.46135900   -1.81436100    1.59501100
 C                 -1.06434700   -0.96370400    2.56688800
 C                 -2.54247200   -0.61188600    2.35514500
 C                 -3.31825100   -1.72241400    1.63877100
 C                 -2.67317200   -2.11909300    0.29757500
 C                 -1.24379000   -2.59820300    0.55753200
 H                 -3.01014300   -0.40507700    3.32249400
 H                  0.39217000   -2.39118600    1.95947900
 H                 -3.36825100   -2.61926200    2.26686600
 H                 -4.34861100   -1.38796300    1.48365300
 H                 -1.30004100   -3.64230600    0.89468200
 H                 -0.71094700   -2.61842100   -0.39092400
 H                 -2.63076500    0.30142700    1.77132400
 C                 -3.50545600   -3.21200100   -0.44097200
 O                 -2.53816400   -0.96796500   -0.55887800
 H                 -3.62670100   -4.04313900    0.26527800
 H                 -3.34487600   -0.44398400   -0.52290200
 C                 -0.66440900   -1.17199700    4.02507200
 H                 -0.91125600   -0.30381300    4.64236000
 H                 -1.19274900   -2.04492700    4.42726700
 H                  0.40899200   -1.35369200    4.11450300
 C                 -2.78146200   -3.73763600   -1.69067800
 H                 -2.53807800   -2.90588600   -2.35758000
 H                 -1.85306700   -4.25737800   -1.44831900
 H                 -3.42123500   -4.43639300   -2.23702300
 C                 -4.90461700   -2.71412600   -0.83739800
 H                 -4.83186300   -1.88545700   -1.54895500
 H                 -5.46686800   -3.51391600   -1.32644000
 H                 -5.49326400   -2.37829000    0.01854200
  84
3R_OH_cis_diastereomer
 C                  4.22449000   -1.92246300   -0.11426600
 C                  2.94710600   -1.83662900   -0.67961100
 C                  2.76529300   -2.22309900   -2.01559500
 C                  3.83937000   -2.69666700   -2.76373900
 C                  5.11039900   -2.77896700   -2.19411300
 C                  5.29983000   -2.38783900   -0.87017700
 P                  1.46399700   -1.22846700    0.22742600
 C                  2.15928900   -0.67442300    1.84429400
 C                  2.13819400   -1.42208000    3.02882000
 C                  2.59370200   -0.86970400    4.22612600
 C                  3.09342900    0.43073200    4.25494000
 C                  3.13768300    1.17821800    3.07751000
 C                  2.66765500    0.63047100    1.88865300
 Co                -0.18214100   -0.12008900   -0.95142400
 P                 -1.57361900   -1.11764500    0.44797700
 C                 -0.73384600   -2.53952800    1.34618300
 C                  0.60816800   -2.83211300    0.65504800
 C                 -2.12187100    0.05532100    1.75892700
 C                 -1.22381200    0.45252200    2.76152200
 C                 -1.53780000    1.50320500    3.61951400
 C                 -2.74460200    2.18914200    3.48115800
 C                 -3.63526400    1.81671400    2.47545300
 C                 -3.32614400    0.76081300    1.61847300
 C                 -3.15311700   -1.84300000   -0.15548400
 C                 -4.08189400   -2.44163300    0.70689700
 C                 -5.26152100   -2.98133300    0.20342300
 C                 -5.52653700   -2.92569800   -1.16661700
 C                 -4.60852000   -2.33138600   -2.02911000
 C                 -3.42467100   -1.79244900   -1.52529100
 H                  2.67769900    1.22114300    0.98184000
 H                  3.52364400    2.19145100    3.08818200
 H                  3.44575900    0.85868500    5.18667300
 H                  2.56109800   -1.45928400    5.13582400
 H                  1.76402300   -2.43832400    3.03140600
 H                  4.38266600   -1.62343900    0.91516600
 H                  6.28560700   -2.44672300   -0.42147700
 H                  5.94782300   -3.14106400   -2.78019200
 H                  3.68607000   -2.99287800   -3.79573900
 H                  1.78129500   -2.12913000   -2.46102100
 H                 -1.38831000   -3.41265200    1.32991000
 H                 -0.58604200   -2.25471500    2.38920700
 H                  1.24367800   -3.49704300    1.24436400
 H                  0.43793300   -3.30813400   -0.31237700
 H                 -3.88664200   -2.47542700    1.77355900
 H                 -5.97526700   -3.44339500    0.87646500
 H                 -6.44636600   -3.34630900   -1.55746900
 H                 -4.80984700   -2.28898000   -3.09367000
 H                 -2.69289900   -1.34215500   -2.18646100
 H                 -0.26069000   -0.03258900    2.85883500
 H                 -0.83009800    1.79266800    4.38817100
 H                 -2.98485200    3.01070200    4.14626000
 H                 -4.57302200    2.34780700    2.35488800
 H                 -4.02254900    0.48425600    0.83564400
 H                 -0.73421700    0.21627000   -3.86474900
 H                 -0.29683800   -1.29614900   -1.89132900
 C                  0.71395300    0.87540200   -2.42909900
 C                 -0.35407500    1.17656200   -3.50195600
 C                 -1.54152400    1.92113200   -2.85282600
 C                 -1.09983500    3.14323800   -2.03150700
 C                  0.04501900    2.84457500   -1.04405900
 C                  1.21264400    2.18290800   -1.78084700
 H                 -2.25873200    2.24532700   -3.61585300
 H                  1.55713100    0.35015100   -2.88884900
 H                 -0.76472400    3.93168800   -2.70929000
 H                 -1.95305800    3.55405500   -1.47662900
 H                  1.62133600    2.89595800   -2.50864800
 H                  2.01268700    1.96197800   -1.07005900
 H                 -2.08849400    1.23014500   -2.20023900
 C                  0.38324900    4.08339300   -0.17724600
 O                 -0.38839200    1.77064500   -0.13612000
 H                 -0.57278600    4.40130100    0.26534200
 H                 -1.17515800    2.02553200    0.36256300
 C                  0.18364300    1.94004200   -4.72876000
 H                 -0.59302800    2.06002900   -5.49302500
 H                  0.54723800    2.93993400   -4.47381800
 H                  1.01809900    1.39491200   -5.18009100
 C                  0.92949600    5.26267100   -0.99725200
 H                  1.88146500    5.00041800   -1.46698400
 H                  0.24234600    5.58638600   -1.78099700
 H                  1.10879200    6.12010600   -0.34275100
 C                  1.33688600    3.76657600    0.98189100
 H                  2.34156400    3.54043800    0.61420500
 H                  1.41871700    4.63236700    1.64501000
 H                  0.98944200    2.91585500    1.56690900
84
TS3-4R_OH_cis_diastereomer
 C                 -1.09398300    1.78958900    2.16799100
 C                 -0.29151100    0.52064700    2.57632800
 C                  1.00451500    0.90905400    3.32723200
 C                  1.84529500    1.88177800    2.47591700
 C                  1.04733500    3.11584100    2.02759000
 C                 -0.26382700    2.75081200    1.31066000
 Co                 0.09977100   -0.07734800    0.57971800
 O                  0.07250000    1.93755000    0.14091300
 C                  0.73043400    1.46731200    4.73366200
 C                 -1.02884000    3.99626100    0.79655200
 C                 -2.25992500    3.61846900   -0.04002700
 P                 -1.42828000   -1.21397600   -0.49361400
 C                 -0.57323700   -2.42008000   -1.66113500
 C                  0.77217300   -1.86454200   -2.15176000
 P                  1.57287900   -0.87347100   -0.76226400
 C                  2.99813500   -1.95377800   -0.26825900
 C                  3.93571000   -2.45411200   -1.18224500
 C                  4.97865700   -3.26878200   -0.75023600
 C                  5.10071600   -3.58898400    0.60355500
 C                  4.17780000   -3.09052200    1.52033500
 C                  3.13129600   -2.27773200    1.08384700
 C                 -2.63012600   -2.36401200    0.32192500
 C                 -3.73844300   -2.90986200   -0.33841400
 C                 -4.58164100   -3.80414500    0.31658800
 C                 -4.32570900   -4.16646400    1.63979400
 C                 -3.22423400   -3.62992400    2.30412600
 C                 -2.38255400   -2.73229800    1.64822600
 C                 -2.54516100   -0.23016900   -1.58674600
 C                 -2.22319500    0.05984000   -2.91884100
 C                 -2.99949600    0.94803600   -3.66301800
 C                 -4.11176400    1.56042300   -3.08881200
 C                 -4.44449300    1.27565300   -1.76402000
 C                 -3.66541500    0.39544400   -1.02040800
 C                  2.43129500    0.51342100   -1.63765900
 C                  1.68894000    1.32739300   -2.51089000
 C                  2.22293500    2.51251900   -3.01189300
 C                  3.50654500    2.91718800   -2.64037900
 C                  4.24676500    2.12524800   -1.76469300
 C                  3.71496000    0.93600200   -1.26683900
 C                 -1.41887300    4.98579700    1.90458400
 H                 -3.92750900    0.18483000    0.01084700
 H                 -5.30838900    1.74648200   -1.30766000
 H                 -4.71451300    2.25140600   -3.66716100
 H                 -2.73636500    1.15711600   -4.69442200
 H                 -1.36940400   -0.41180100   -3.38977400
 H                 -3.94803600   -2.62384600   -1.36332000
 H                 -5.43802300   -4.21901800   -0.20412400
 H                 -4.98343000   -4.86190800    2.14953800
 H                 -3.02187200   -3.90692700    3.33310800
 H                 -1.52217900   -2.30841200    2.15553700
 H                  1.43388400   -2.66970600   -2.47674000
 H                  0.63764200   -1.18948100   -2.99838600
 H                 -1.23261100   -2.70032600   -2.48686300
 H                 -0.40824600   -3.31201600   -1.05155500
 H                  3.85837900   -2.19424500   -2.23302500
 H                  5.69816500   -3.65209700   -1.46575800
 H                  5.91340900   -4.22376500    0.93921400
 H                  4.26956100   -3.33581500    2.57285200
 H                  2.39646300   -1.88797100    1.78213400
 H                  0.67312300    1.05195900   -2.77542700
 H                  1.63408000    3.12252300   -3.68840900
 H                  3.92067900    3.84196000   -3.02562300
 H                  5.24269300    2.43319100   -1.46491800
 H                  4.29951500    0.33400000   -0.58137000
 H                  1.59897200   -0.00348200    3.44900100
 H                  0.08621600   -0.67959500    1.94263100
 H                  2.72527900    2.20765900    3.04039300
 H                 -0.93906300   -0.03714900    3.26018300
 H                  0.81486400    3.73434600    2.89725000
 H                  1.65581800    3.73702100    1.35867000
 H                 -1.42189100    2.32874300    3.06627800
 H                 -1.99561400    1.50295200    1.62516900
 H                  2.22305100    1.35117500    1.59551800
 H                 -0.31995000    4.50987900    0.13064300
 H                  0.71880300    2.37612700   -0.42846100
 H                  1.66717200    1.69192300    5.25388800
 H                  0.14024900    2.38751700    4.70995700
 H                  0.17819500    0.73986300    5.33575000
 H                 -2.09602600    4.52037100    2.62653400
 H                 -0.55431300    5.37062900    2.44844700
 H                 -1.94131900    5.84254400    1.47012800
 H                 -3.07163100    3.25187000    0.59414600
 H                 -2.63496800    4.49423900   -0.57656500
 H                 -2.03017400    2.83902800   -0.76561700
  84
4R_OH_cis_diastereomer
 C                  3.05304900   -0.28898200   -1.99941900
 C                  1.65708200   -0.41219200   -2.00140000
 C                  0.91110800    0.48655000   -2.78537300
 C                  1.54401400    1.46567100   -3.54839700
 C                  2.93682900    1.57734100   -3.53565400
 C                  3.68610100    0.69684600   -2.75765300
 P                  0.76334400   -1.43068900   -0.73834700
 C                  1.99128000   -2.80232900   -0.45253300
 C                  2.55497000   -3.56553200   -1.48411500
 C                  3.45139200   -4.59169800   -1.19841700
 C                  3.79648300   -4.86998400    0.12611700
 C                  3.24063600   -4.11924400    1.15951700
 C                  2.34142800   -3.09274100    0.86788200
 Co                -0.14913600    0.00427600    0.54051300
 P                 -2.07826900   -0.69876400    0.01710800
 C                 -2.73940700    0.47466400   -1.25240700
 C                 -3.03790100    0.12528800   -2.57624500
 C                 -3.39213600    1.10117700   -3.50941700
 C                 -3.47304600    2.43997200   -3.13332800
 C                 -3.19663900    2.79939900   -1.81147200
 C                 -2.82781200    1.82889200   -0.88770200
 C                  0.93580300    0.78460700    2.91646000
 C                  0.75350300    2.23773100    2.44610700
 C                  1.50614100    2.56704800    1.15034100
 C                  2.97396200    2.11289000    1.22997500
 C                  3.12231500    0.64860900    1.66563500
 C                  2.41165000    0.35614900    2.99925200
 C                  3.12603300    1.00059300    4.19709000
 O                  0.83402100    1.75303800    0.14006300
 C                  1.36746400    4.04647800    0.70002300
 C                  2.05058900    5.05123600    1.63959300
 C                 -0.09588700    4.45058300    0.46084700
 C                 -1.87068100   -2.32161000   -0.90410300
 C                 -0.57747300   -2.30968200   -1.72869500
 C                 -3.61295000   -1.11991000    0.98623700
 C                 -4.91487600   -0.80033700    0.58502400
 C                 -6.00718300   -1.15453300    1.37716200
 C                 -5.81361500   -1.84467000    2.57257400
 C                 -4.51916200   -2.17273800    2.97871000
 C                 -3.42933200   -1.80339500    2.19514800
 H                 -2.59192200    2.11645400    0.13158500
 H                 -3.26086200    3.83795100   -1.50498700
 H                 -3.74982300    3.19630800   -3.85909700
 H                 -3.60966100    0.81074600   -4.53181000
 H                 -2.99254500   -0.90931000   -2.89321800
 H                 -5.07597200   -0.26813000   -0.34559900
 H                 -7.01096300   -0.89450100    1.05758700
 H                 -6.66393400   -2.12090200    3.18637700
 H                 -4.36100200   -2.70713800    3.90956200
 H                 -2.41862300   -2.03287100    2.52162800
 H                 -0.25867700   -3.32214000   -1.98523700
 H                 -0.71568700   -1.75613500   -2.65928400
 H                 -2.75128300   -2.55381200   -1.50871900
 H                 -1.81125700   -3.07378700   -0.11335500
 H                  2.30140800   -3.34268700   -2.51556300
 H                  3.88316500   -5.17435100   -2.00524600
 H                  4.49522300   -5.66899700    0.34837300
 H                  3.50440400   -4.33257500    2.18983900
 H                  1.89693700   -2.50579900    1.66493800
 H                 -0.17313200    0.45160400   -2.75726700
 H                  0.94744100    2.14727000   -4.14494200
 H                  3.42881300    2.34495700   -4.12218900
 H                  4.76767700    0.77737200   -2.73570500
 H                  3.64939200   -0.96039300   -1.39371300
 H                  2.43178200   -0.72829000    3.15430500
 H                  0.37498000    0.04656500    2.28499800
 H                  4.18516100    0.39893900    1.74613600
 H                  0.45815200    0.67551100    3.89495500
 H                  3.50744600    2.76079000    1.92915100
 H                  3.43982400    2.26061200    0.24887800
 H                  1.10372900    2.91363700    3.22972800
 H                 -0.30921000    2.43940100    2.29924600
 H                  2.70416700   -0.00259500    0.89485200
 H                  1.88579500    4.09717700   -0.26833300
 H                  1.25167900    1.85243900   -0.72660000
 H                  4.16280000    0.65733800    4.25979600
 H                  3.14521800    2.09173400    4.13198400
 H                  2.62738100    0.73704400    5.13433000
 H                  1.59347200    5.03978300    2.63308700
 H                  3.11904300    4.86060100    1.75385200
 H                  1.93863700    6.06331100    1.24198900
 H                 -0.64436000    4.53115000    1.40366400
 H                 -0.13899900    5.42775100   -0.02731500
 H                 -0.60982300    3.72712500   -0.17258300
85
1R_OMe
 C                 -2.98297300   -1.90331000   -2.29774300
 C                 -2.91725200   -1.31336600   -1.03074800
 C                 -3.68102400   -1.86687700    0.00806800
 C                 -4.48630800   -2.97820500   -0.21299600
 C                 -4.53505700   -3.56690500   -1.47825000
 C                 -3.78308600   -3.02564700   -2.51762200
 P                 -1.79371900    0.07501200   -0.58508600
 C                 -2.98323800    1.42087600   -0.13950700
 C                 -4.27640800    1.50452800   -0.67044900
 C                 -5.10880100    2.57094900   -0.33853800
 C                 -4.65769000    3.57259300    0.52129300
 C                 -3.37177200    3.49984000    1.05340100
 C                 -2.54318000    2.42779600    0.72884000
 Co                -0.07763900   -0.08941500    0.74174800
 O                  0.94687400   -2.01082100    0.03002500
 C                  1.54826200   -2.65176000    1.20669800
 C                  2.03906500   -1.46982000    2.05490100
 C                  0.88813000   -0.54566400    2.41593300
 C                 -0.46173700   -1.02571900    2.46322000
 C                 -0.76944000   -2.51468100    2.30977200
 C                  0.46364600   -3.38853200    2.01082600
 C                 -1.46954200   -0.27830900    3.31626300
 C                  2.68417400   -3.59926300    0.73911500
 C                  3.68451000   -2.89412300   -0.18675200
 P                  1.00336300    1.28778800   -0.56169100
 C                 -0.13618600    1.80612500   -1.98173400
 C                 -1.18305000    0.71512400   -2.24713600
 C                  2.52387400    0.69800000   -1.41542700
 C                  3.76452900    0.82920700   -0.77765900
 C                  4.91537400    0.29474300   -1.34853700
 C                  4.84496900   -0.39234400   -2.56021800
 C                  3.61326800   -0.54225700   -3.19408600
 C                  2.46048500   -0.00376100   -2.62477800
 C                  1.52665600    2.94258000    0.07171700
 C                  1.35741800    3.21544900    1.43222200
 C                  1.70203900    4.46263000    1.95395700
 C                  2.22342200    5.44659600    1.11720600
 C                  2.40313400    5.18066500   -0.24173800
 C                  2.05754400    3.93645400   -0.76106500
 C                  3.42482000   -4.29216500    1.89410500
 H                  3.82705200    1.35975500    0.16603600
 H                  5.86887200    0.41185400   -0.84522800
 H                  5.74104600   -0.81267700   -3.00229100
 H                  3.54774400   -1.08033000   -4.13358400
 H                  1.51242500   -0.13233900   -3.13386300
 H                  2.20884800    3.73265700   -1.81559600
 H                  2.81445800    5.94328600   -0.89397600
 H                  2.49354200    6.41633300    1.52024400
 H                  1.56733000    4.66192800    3.01136300
 H                  0.96612500    2.43674900    2.07803000
 H                 -2.00938500    1.08651600   -2.85824800
 H                 -0.72620800   -0.13136500   -2.76726900
 H                  0.42962100    2.05485500   -2.88199400
 H                 -0.63077000    2.71766000   -1.63671600
 H                 -4.63675000    0.72837400   -1.33620900
 H                 -6.11044600    2.62048800   -0.75152800
 H                 -5.30693400    4.40236000    0.77743200
 H                 -3.01366300    4.27243000    1.72462800
 H                 -1.54841500    2.37081600    1.15744000
 H                 -2.41728800   -1.49344800   -3.12507700
 H                 -3.82081500   -3.47220700   -3.50529000
 H                 -5.15578500   -4.43887200   -1.65039400
 H                 -5.07106000   -3.39024100    0.60194100
 H                 -3.63774700   -1.41975600    0.99498000
 H                 -1.23074300   -2.88808000    3.23651500
 H                  1.16686800    0.28746700    3.06230700
 H                  0.92133700   -3.69560200    2.95401800
 H                  0.16701600   -4.31122800    1.50062600
 H                  2.52347000   -1.88262300    2.94948400
 H                  2.79934000   -0.91366500    1.50079200
 H                 -1.52374800   -2.65726400    1.53033000
 H                  2.19823400   -4.39631000    0.16320400
 C                  0.31206300   -2.84202700   -0.93206900
 H                 -1.47775000   -0.64295400    4.35568800
 H                 -1.25402100    0.79460200    3.34443600
 H                 -2.48527000   -0.38659800    2.92162800
 H                  3.95329800   -3.56855200    2.52057200
 H                  2.75504700   -4.87064800    2.53342100
 H                  4.17123600   -4.98242100    1.49045800
 H                  4.31013500   -2.19116900    0.36849400
 H                  4.34876200   -3.62603900   -0.65568600
 H                  3.18401400   -2.32642000   -0.97037300
 H                  1.00461800   -3.56792200   -1.36835900
 H                 -0.55837800   -3.36201200   -0.52069700
 H                 -0.03248900   -2.17513600   -1.72035200
  87
TS1-2R_OMe
 C                 -3.05118100   -1.91018300   -2.17107900
 C                 -2.88660200   -1.39919000   -0.87919000
 C                 -3.48463800   -2.07578300    0.19350800
 C                 -4.22901700   -3.23106500   -0.01821200
 C                 -4.37432600   -3.74123000   -1.30910500
 C                 -3.78387400   -3.07886700   -2.38262900
 P                 -1.88490500    0.08748700   -0.45490100
 C                 -3.19984300    1.36778600   -0.16335900
 C                 -4.56033300    1.13314800   -0.40017000
 C                 -5.50340400    2.13798100   -0.19043600
 C                 -5.10357100    3.39918100    0.24602600
 C                 -3.75140000    3.64874800    0.47487200
 C                 -2.80933800    2.64217100    0.27811200
 Co                -0.15845200   -0.02943100    0.89110700
 C                  0.97710600   -0.76125400    2.36194200
 C                 -0.32784200   -1.35382300    2.41861600
 C                 -0.53781900   -2.79853000    1.94189600
 C                  0.77105000   -3.54816700    1.67795300
 C                  1.77818300   -2.67300500    0.91340900
 C                  2.18762300   -1.51574400    1.83057200
 C                 -1.24834100   -0.97705100    3.56854600
 O                  1.09676900   -2.00064400   -0.19329700
 C                  2.97450400   -3.49921100    0.37214400
 C                  3.95229800   -2.64108000   -0.43682400
 P                  0.91137600    1.36450100   -0.43935500
 C                 -0.22149200    1.80739100   -1.88625700
 C                 -1.23687800    0.67976300   -2.12131900
 C                  2.45863600    0.85309700   -1.31533800
 C                  3.70877100    1.09512500   -0.73378900
 C                  4.87981500    0.70072400   -1.37560600
 C                  4.82244600    0.05200600   -2.60781900
 C                  3.58214300   -0.21388900   -3.18445700
 C                  2.41021100    0.17631100   -2.53979800
 C                  1.40960200    3.02854800    0.19707000
 C                  1.74218800    3.13742800    1.55258500
 C                  2.15303400    4.35680400    2.08947900
 C                  2.22865600    5.48552800    1.27640700
 C                  1.90305800    5.38761700   -0.07666300
 C                  1.50310700    4.16673900   -0.61431600
 C                  3.72235000   -4.28654600    1.45977600
 H                  3.76951700    1.61110500    0.21740500
 H                  5.83928000    0.90468900   -0.91309300
 H                  5.73435100   -0.25215300   -3.10870300
 H                  3.52442300   -0.73043100   -4.13644500
 H                  1.45832600   -0.04773400   -3.00529600
 H                  1.27239900    4.10380800   -1.67138600
 H                  1.96688400    6.26210500   -0.71489100
 H                  2.54182100    6.43658900    1.69233100
 H                  2.40921100    4.42430400    3.14093700
 H                  1.68094500    2.25624200    2.18180900
 H                 -2.05450200    1.00652100   -2.76785400
 H                 -0.74936200   -0.17704400   -2.59406500
 H                  0.34787200    2.02702300   -2.79146200
 H                 -0.74576000    2.72097100   -1.60008200
 H                 -4.88853800    0.16164800   -0.74785600
 H                 -6.55280900    1.93303800   -0.37250300
 H                 -5.83811300    4.17999600    0.40806000
 H                 -3.42674300    4.62597500    0.81485300
 H                 -1.76733200    2.85543200    0.48155200
 H                 -2.61702900   -1.40255800   -3.02339200
 H                 -3.89740000   -3.46651800   -3.38909800
 H                 -4.94431100   -4.64834900   -1.47533400
 H                 -4.68508500   -3.74003900    0.82356200
 H                 -3.35455500   -1.68971600    1.19844600
 H                 -0.53080500    1.65301800    2.22813500
 H                 -1.10344100   -3.35314000    2.70214500
 H                  1.22791500   -0.04177800    3.14356300
 H                  1.23125400   -3.82331900    2.63068200
 H                  0.57943900   -4.48544400    1.14351100
 H                  2.77326000   -1.93628900    2.65840000
 H                  2.84365500   -0.83770700    1.27950800
 H                 -1.15406100   -2.82404100    1.04118100
 H                  2.54080900   -4.24485000   -0.30602800
 C                  0.59197400   -2.80343100   -1.24719100
 H                 -1.11693300   -1.66616200    4.41736400
 H                 -1.05041500    0.03130300    3.93682800
 H                 -2.30487100   -1.01975400    3.28010100
 H                  4.18295400   -3.61726700    2.19177200
 H                  3.07121900   -4.97990700    1.99542100
 H                  4.52491900   -4.87279400    1.00265700
 H                  4.53679200   -1.98603500    0.21353300
 H                  4.65533500   -3.27448700   -0.98586500
 H                  3.42749100   -2.00663300   -1.14790000
 H                 -1.25531400    1.45536400    2.24590200
 H                 -0.10769600   -2.18132000   -1.80416600
 H                  1.38789200   -3.13353300   -1.92494800
 H                  0.04296200   -3.67842400   -0.88507700
87
2R_OMe
 C                 -3.68348300   -1.16009200   -0.56407300
 C                 -2.46302200   -0.92862900   -1.21022000
 C                 -2.47688500   -0.30734200   -2.46375300
 C                 -3.68194400    0.03545500   -3.07420800
 C                 -4.89186500   -0.22054900   -2.43296200
 C                 -4.88707100   -0.81165200   -1.17059100
 P                 -0.88461200   -1.40616500   -0.36943100
 Co                 0.19543000   -0.03307100    0.98640500
 C                  0.26889000    1.44962800    2.39757800
 C                 -1.02420100    0.85024000    2.33357600
 C                 -2.22292000    1.56312300    1.72345900
 C                 -1.81941200    2.71131900    0.79195400
 C                 -0.81546500    3.60173200    1.54359700
 C                  0.49109500    2.85553000    1.82143800
 O                 -1.14299400    2.03618600   -0.31165700
 C                 -3.02587400    3.52671800    0.25179500
 C                 -3.77214800    4.32239800    1.33434500
 C                  1.14729800    1.15568800    3.60248800
 C                 -1.32979900   -3.10335700    0.21936200
 C                 -1.54244000   -3.30262200    1.58755000
 C                 -1.90026700   -4.55865600    2.07677800
 C                 -2.04310100   -5.63256200    1.20130000
 C                 -1.83851900   -5.44367600   -0.16610800
 C                 -1.49194900   -4.18675800   -0.65436600
 C                  0.24022900   -1.78738800   -1.83523200
 C                  1.20261200   -0.61716000   -2.07732600
 P                  1.88573900   -0.05477600   -0.41825700
 C                  3.22190400   -1.32342900   -0.18865000
 C                  4.56033100   -1.09429000   -0.53177200
 C                  5.51719000   -2.09469700   -0.36947100
 C                  5.15101200   -3.34496000    0.12491800
 C                  3.82016900   -3.58802000    0.46067000
 C                  2.86533300   -2.58499900    0.31202500
 C                  2.86141200    1.45117100   -0.83006300
 C                  3.49175800    2.09778600    0.24233300
 C                  4.22507200    3.26166600    0.04095700
 C                  4.32742100    3.80954300   -1.23867900
 C                  3.70408000    3.17717500   -2.31161700
 C                  2.98152000    2.00026900   -2.11078100
 C                 -4.00339900    2.65463200   -0.54253900
 H                 -3.69358600   -1.63231900    0.41197000
 H                 -5.82254800   -1.00658700   -0.65783000
 H                 -5.82889700    0.04728200   -2.90756200
 H                 -3.67345400    0.50809500   -4.05041100
 H                 -1.54974300   -0.09093500   -2.97989200
 H                 -1.35586800   -4.05060200   -1.72109100
 H                 -1.95510400   -6.27518800   -0.85246600
 H                 -2.31545100   -6.61140400    1.57984300
 H                 -2.06360000   -4.69665600    3.13983300
 H                 -1.42991300   -2.46492600    2.26709800
 H                  2.00842900   -0.89594300   -2.76005700
 H                  0.66524000    0.23217800   -2.50660700
 H                 -0.32914500   -2.02889600   -2.73484300
 H                  0.80492000   -2.67929200   -1.55673300
 H                  4.86036200   -0.12978800   -0.92245200
 H                  6.55027700   -1.89551500   -0.63300700
 H                  5.89616300   -4.12265700    0.24944100
 H                  3.52311000   -4.55701700    0.84636600
 H                  1.83965200   -2.78826700    0.59520600
 H                  2.52011300    1.51650800   -2.96272000
 H                  3.78353300    3.59480900   -3.30930300
 H                  4.88928400    4.72320100   -1.39650900
 H                  4.70613700    3.74822200    0.88205700
 H                  3.39220300    1.68276100    1.23946500
 H                  0.49212800   -1.38508300    2.10193300
 H                  1.08282600    3.44601700    2.53217400
 H                 -1.29919300    0.18017200    3.14889300
 H                 -1.27587400    3.89363000    2.49138400
 H                 -0.62296600    4.52906700    0.99245100
 H                 -2.84451600    1.98680300    2.52258600
 H                 -2.84812000    0.85859700    1.17152700
 H                  1.08447300    2.81600300    0.90708400
 H                 -2.60064700    4.26734800   -0.43712900
 C                 -0.64431100    2.83455500   -1.36904300
 H                  0.96326000    1.88295400    4.40844300
 H                  0.95601600    0.16066400    4.01097100
 H                  2.21316800    1.21146200    3.35475300
 H                 -4.22553500    3.65982000    2.07691200
 H                 -3.12202900    5.02560100    1.85827900
 H                 -4.58039400    4.89909100    0.87496800
 H                 -4.57177600    1.99380100    0.11621600
 H                 -4.72081800    3.27789500   -1.08477000
 H                 -3.47966500    2.02411300   -1.25816700
 H                  1.19352400   -1.03096400    2.06840400
 H                  0.05456500    2.21210100   -1.92673900
 H                 -1.44121700    3.16220900   -2.04782300
 H                 -0.09438800    3.71244900   -1.01454100
  87
TS2-3R_OMe
 C                  4.35214200   -1.98448800   -0.87610700
 C                  3.58442500   -1.28680800    0.06691600
 C                  4.19513000   -0.81461300    1.23146600
 C                  5.55695500   -1.02682800    1.44743600
 C                  6.31588200   -1.71366600    0.50298700
 C                  5.71072000   -2.19354000   -0.66002600
 P                  1.79575300   -0.94371900   -0.22492400
 C                  1.20391900   -2.56960400   -0.86216700
 C                  1.40864700   -3.70664700   -0.06795600
 C                  0.85080900   -4.93068800   -0.42292300
 C                  0.07442800   -5.03874400   -1.57738700
 C                 -0.13026600   -3.91638100   -2.37574500
 C                  0.42980100   -2.68918200   -2.02016300
 Co                 0.51729200    0.02651900    1.30713300
 P                  0.24828300    1.76936400   -0.21874600
 C                  0.60073100    0.99767800   -1.88240800
 C                  1.87621100    0.15610100   -1.74169400
 C                 -1.30503700    2.71957600   -0.46461200
 C                 -2.15740700    2.55995500   -1.56130400
 C                 -3.37770900    3.23280000   -1.61240900
 C                 -3.75380600    4.08499000   -0.57884900
 C                 -2.90341300    4.26194000    0.51463300
 C                 -1.69382400    3.58042700    0.57395400
 C                  1.52222000    3.10997100   -0.23366600
 C                  1.34790200    4.28687100   -0.97519300
 C                  2.35806200    5.24307000   -1.02896100
 C                  3.55884300    5.03323200   -0.34927400
 C                  3.74100400    3.86501800    0.38695000
 C                  2.72726000    2.90926900    0.44828300
 H                  0.24517500   -1.82865700   -2.65090200
 H                 -0.73127100   -3.99096200   -3.27518100
 H                 -0.36662800   -5.99034900   -1.85093200
 H                  1.01835500   -5.79994300    0.20311800
 H                  2.00638500   -3.63036600    0.83428500
 H                  3.88451700   -2.37394600   -1.77393900
 H                  6.29736700   -2.73337800   -1.39510600
 H                  7.37408500   -1.87993200    0.67152400
 H                  6.02150400   -0.65825500    2.35531100
 H                  3.59110000   -0.28165800    1.95800800
 H                  0.71153300    1.76131500   -2.65588200
 H                 -0.25265600    0.36501800   -2.13533300
 H                  2.08163100   -0.43570400   -2.63599200
 H                  2.73689500    0.80842900   -1.57582500
 H                  0.41709200    4.45934700   -1.50369800
 H                  2.20881400    6.15215500   -1.60131400
 H                  4.34503200    5.77888500   -0.39222300
 H                  4.66997400    3.69639200    0.92046200
 H                  2.85193600    2.00895900    1.03759500
 H                 -1.89094000    1.89866200   -2.37582200
 H                 -4.03444600    3.08351900   -2.46187300
 H                 -4.70349800    4.60634400   -0.61988800
 H                 -3.18856100    4.92417700    1.32451600
 H                 -1.04508100    3.70639800    1.43443900
 H                 -0.13677900    0.68266200    2.48000100
 H                  1.68193400    0.64468100    2.07786500
 C                 -1.08750400   -1.19662500    0.95705900
 C                 -1.29055300   -0.51798000    2.19115300
 C                 -2.54390500    0.34966500    2.20305500
 C                 -3.72308800   -0.53197700    1.75103700
 C                 -3.57066400   -1.02070300    0.28620400
 C                 -2.08059800   -0.92963700   -0.15386100
 H                 -2.72355000    0.76751100    3.19770900
 H                 -0.72059200   -2.21766200    1.01868600
 H                 -3.80209500   -1.38921300    2.42418900
 H                 -4.66245500    0.01288200    1.85607200
 H                 -1.89347500   -1.58311600   -1.00566200
 H                 -1.98331300    0.08959200   -0.52029500
 H                 -2.44375100    1.18910800    1.51584800
 C                 -4.16671500   -2.44573300    0.09014000
 O                 -4.20643200   -0.07953500   -0.62268800
 H                 -5.16655800   -2.43299600    0.54405600
 C                 -1.02612900   -1.28880200    3.47724900
 H                 -0.89401000   -0.61817400    4.32956500
 H                 -1.86580100   -1.96066500    3.69108900
 H                 -0.12628400   -1.90278200    3.38817500
 C                 -3.35425200   -3.54062000    0.80266400
 H                 -2.38942800   -3.69409000    0.31268600
 H                 -3.15971700   -3.31004300    1.85145400
 H                 -3.89706000   -4.48953500    0.76506100
 C                 -4.32379700   -2.82497100   -1.39130100
 H                 -3.34689000   -2.93889700   -1.86947000
 H                 -4.84402800   -3.78321300   -1.47965700
 H                 -4.88112600   -2.07706500   -1.95449700
 C                 -5.59942000    0.14648800   -0.52213100
 H                 -5.89248200    0.59053900    0.43663600
 H                 -5.84492000    0.85929600   -1.31141600
 H                 -6.19395200   -0.76257500   -0.67776200
87
3R_OMe_cis_diastereomer
 C                  2.16447100    1.88647200    1.09683200
 C                  1.32458700    2.27363000   -0.12772500
 C                  0.63796600    3.63871300    0.07916600
 C                 -0.24846300    3.58809700    1.34083900
 C                  0.50668200    3.06704800    2.57290500
 C                  1.25379400    1.74443300    2.31780100
 Co                -0.05080500    0.85497700   -0.24063000
 O                  0.28002700    0.71998000    1.86065000
 C                  1.61781900    4.82765600    0.12547000
 C                  1.97417100    1.24680800    3.60309000
 C                  2.36681400   -0.23553600    3.54492400
 P                  1.09106600   -0.83629300   -1.24320400
 C                 -0.04471700   -1.28881400   -2.65205700
 C                 -1.45550300   -1.54383700   -2.10100300
 P                 -1.87652600   -0.31886300   -0.72770300
 C                 -3.30388300    0.63096100   -1.41627000
 C                 -4.44106200   -0.00805400   -1.92863700
 C                 -5.50610800    0.73694500   -2.42652000
 C                 -5.45203400    2.13175600   -2.40817700
 C                 -4.32866200    2.77508200   -1.89400400
 C                 -3.25807700    2.02729200   -1.40438200
 C                  2.67320100   -0.45177400   -2.09258900
 C                  3.89119500   -1.02759400   -1.71020200
 C                  5.08454100   -0.62275200   -2.30646500
 C                  5.07925600    0.36314400   -3.29086800
 C                  3.87213400    0.95180200   -3.66899800
 C                  2.68025400    0.55481100   -3.07044000
 C                  1.41203900   -2.46764000   -0.44408400
 C                  1.70241600   -3.65294500   -1.13265700
 C                  1.87541500   -4.84664400   -0.43649700
 C                  1.77439600   -4.86738600    0.95646100
 C                  1.50053400   -3.69093000    1.65071100
 C                  1.31563800   -2.49956400    0.95067200
 C                 -2.72626500   -1.38636400    0.52365500
 C                 -2.14716400   -2.60176700    0.91610100
 C                 -2.66784600   -3.32835300    1.98421500
 C                 -3.77042000   -2.84827300    2.68986100
 C                 -4.34749400   -1.63512400    2.31649900
 C                 -3.82984300   -0.91032600    1.24524000
 C                  3.21134400    2.09639400    3.94366500
 H                  1.07658600   -1.58092900    1.47116600
 H                  1.42204400   -3.69982300    2.73223900
 H                  1.91113900   -5.79850500    1.49512700
 H                  2.09276300   -5.76117600   -0.97740700
 H                  1.80153400   -3.64430000   -2.21243000
 H                  3.90963400   -1.79678300   -0.94731500
 H                  6.01893000   -1.08100100   -2.00081300
 H                  6.00764800    0.67590900   -3.75542400
 H                  3.85987800    1.72813600   -4.42617200
 H                  1.75328600    1.04431100   -3.34581000
 H                 -2.20551000   -1.47032000   -2.89013900
 H                 -1.51934600   -2.54904600   -1.68234900
 H                  0.32610200   -2.14691200   -3.21659700
 H                 -0.04894100   -0.42194800   -3.31335100
 H                 -4.50071500   -1.09119700   -1.92627500
 H                 -6.37927300    0.23189500   -2.82469000
 H                 -6.28284000    2.71194400   -2.79414400
 H                 -4.28054000    3.85827500   -1.87870300
 H                 -2.36980900    2.51964000   -1.02699900
 H                 -1.26862100   -2.97888900    0.40853800
 H                 -2.20390200   -4.26675000    2.26779300
 H                 -4.17438400   -3.41220600    3.52301500
 H                 -5.20425100   -1.25094300    2.85938500
 H                 -4.28675900    0.03255300    0.96907500
 H                 -0.02447900    3.80474400   -0.77715400
 H                 -0.36705500    1.43350700   -1.59294900
 H                 -0.66160100    4.57827600    1.56564200
 H                  1.97429800    2.32997400   -1.00645100
 H                  1.24473600    3.80882500    2.88757400
 H                 -0.17972000    2.94830500    3.41793600
 H                  2.94160100    2.62636900    1.32500200
 H                  2.67740100    0.93754000    0.91520100
 H                 -1.10932700    2.93735300    1.14540800
 H                  1.27004100    1.37053200    4.43557000
 C                 -0.82445000    0.43197700    2.72435600
 H                  1.08244600    5.78107800    0.20271100
 H                  2.30663700    4.76986000    0.97347700
 H                  2.22416500    4.85462900   -0.78474200
 H                  4.01533500    1.92419800    3.22415400
 H                  2.99392100    3.16608000    3.95731800
 H                  3.58651800    1.82237200    4.93345400
 H                  3.00673600   -0.44660300    2.68497600
 H                  2.91978200   -0.51054200    4.44744300
 H                  1.49488900   -0.88639300    3.47881000
 H                 -0.51987100    0.42988700    3.77203300
 H                 -1.63436300    1.15303000    2.58190700
 H                 -1.18337200   -0.55786200    2.45505000
  87
TS3-4R_OMe_cis_diastereomer
 C                  3.82908600   -0.84630500   -1.35077600
 C                  2.76337600   -1.38420600   -0.61527100
 C                  2.21336300   -2.60381100   -1.03950500
 C                  2.72915000   -3.27547100   -2.14485600
 C                  3.79602200   -2.73378900   -2.86301700
 C                  4.34010600   -1.51409800   -2.46202000
 P                  1.87797800   -0.37136400    0.66239600
 C                  3.29745500    0.56022100    1.42359300
 C                  4.48557500   -0.06403500    1.82831700
 C                  5.50280000    0.67187700    2.42986900
 C                  5.34832700    2.04524600    2.63054600
 C                  4.17318200    2.67562600    2.22795500
 C                  3.15410400    1.93395300    1.62975100
 Co                 0.07606800    0.62904300    0.06582100
 P                 -1.03482700   -0.80784200    1.30019400
 C                 -1.53810500   -2.44191600    0.59167000
 C                 -2.00152900   -3.52255900    1.35362000
 C                 -2.30470200   -4.73752300    0.74394900
 C                 -2.15470300   -4.88546700   -0.63654800
 C                 -1.70323500   -3.81380800   -1.40417900
 C                 -1.39360200   -2.60098000   -0.78987600
 C                 -1.07014000    2.40714000    0.07699300
 C                 -2.02349800    1.93155900   -1.04957400
 C                 -1.29404200    1.64409900   -2.36636300
 C                 -0.48290200    2.88077600   -2.79062400
 C                  0.45339900    3.38386500   -1.68231100
 C                 -0.29165800    3.66799600   -0.36359100
 C                 -1.17672800    4.92132700   -0.45624400
 O                 -0.36067900    0.55879400   -2.00089200
 C                 -2.23159600    1.14894000   -3.50223400
 C                 -3.41619800    2.09751900   -3.75825500
 C                 -2.74829700   -0.27770300   -3.26831500
 C                  0.14274100   -1.33805800    2.65435900
 C                  1.50030900   -1.64671400    2.00897900
 C                 -2.53720100   -0.26410100    2.21442000
 C                 -3.82445100   -0.67076000    1.83794400
 C                 -4.95092500   -0.11509200    2.44206100
 C                 -4.81152600    0.85657100    3.43134000
 C                 -3.53487600    1.27668300    3.80645400
 C                 -2.40920200    0.72877500    3.19805100
 H                 -1.03215600   -1.76106500   -1.37046500
 H                 -1.58814900   -3.92108100   -2.47730100
 H                 -2.39142400   -5.83249300   -1.10885300
 H                 -2.65954500   -5.56930300    1.34278400
 H                 -2.13733600   -3.41115200    2.42399000
 H                 -3.94673300   -1.42798500    1.07231300
 H                 -5.93922300   -0.44494000    2.14001200
 H                 -5.68811800    1.28620600    3.90302300
 H                 -3.41612900    2.03673000    4.57118000
 H                 -1.42457100    1.08651100    3.47831200
 H                  2.30242400   -1.64452700    2.74914700
 H                  1.47884600   -2.63619600    1.54968600
 H                 -0.24285900   -2.19266600    3.21517600
 H                  0.23026600   -0.49210700    3.33873600
 H                  4.61914500   -1.12769900    1.66072400
 H                  6.41682400    0.17738900    2.74091400
 H                  6.14161700    2.61798400    3.09832500
 H                  4.04748400    3.74214900    2.38080100
 H                  2.22559500    2.40690600    1.32563600
 H                  1.35255300   -3.01754700   -0.52754000
 H                  2.29054700   -4.21967500   -2.44988900
 H                  4.19527100   -3.25416400   -3.72630100
 H                  5.16694000   -1.08070800   -3.01481200
 H                  4.25998900    0.10282400   -1.05319400
 H                  0.47044500    3.86852800    0.39852900
 H                 -0.13209600    1.81678600    0.94077800
 H                  0.97129800    4.28559800   -2.02581800
 H                 -1.71169800    2.65896400    0.92691400
 H                 -1.18571100    3.67120600   -3.06279700
 H                  0.08524800    2.65769800   -3.69879000
 H                 -2.76613300    2.71480100   -1.24552400
 H                 -2.58186900    1.05022600   -0.73080700
 H                  1.23030300    2.63382600   -1.49215900
 H                 -1.63252000    1.14004600   -4.42121800
 C                  0.60889300    0.14412100   -2.96900100
 H                 -0.58217600    5.80055600   -0.72494700
 H                 -1.96924000    4.82154100   -1.20250800
 H                 -1.65771600    5.12184700    0.50545700
 H                 -4.13752700    2.05802100   -2.93820200
 H                 -3.10364700    3.13613900   -3.88427600
 H                 -3.93832000    1.79789000   -4.67098800
 H                 -3.27430300   -0.36223300   -2.31447100
 H                 -3.44821100   -0.55593600   -4.06095600
 H                 -1.94069200   -1.00863000   -3.26285300
 H                  1.01547100   -0.79837400   -2.61065800
 H                  0.15457400   -0.00474800   -3.95134000
 H                  1.42494000    0.86704000   -3.04853200
87
4R_OMe_cis_diastereomer
 C                 -1.29207500    2.89168500   -1.66645800
 C                 -1.93744400    2.28267200   -0.57965700
 C                 -3.32705300    2.10708000   -0.64031100
 C                 -4.05246400    2.54097700   -1.74767800
 C                 -3.40207300    3.15518300   -2.81783200
 C                 -2.01865200    3.32812300   -2.77160300
 P                 -0.93732400    1.44924400    0.72380600
 C                  0.37183300    2.71628400    1.19998600
 C                  1.59909600    1.95125700    1.71196200
 P                  1.90602200    0.51704000    0.52657200
 Co                 0.05826300   -0.35724600    0.12862300
 O                 -0.25969500   -2.36620700    0.09077800
 C                  0.77342300   -3.22156000    0.60686400
 C                  3.26416500   -0.43660600    1.35164700
 C                  4.25759300   -1.06256800    0.58347900
 C                  5.16379900   -1.94546100    1.16627600
 C                  5.09836500   -2.22158700    2.53187400
 C                  4.11138000   -1.61050200    3.30634900
 C                  3.19890600   -0.73590000    2.72060000
 C                  2.88195800    1.43730500   -0.78285100
 C                  4.07788200    2.11800000   -0.51934700
 C                  4.71440800    2.85056700   -1.51836900
 C                  4.16369900    2.91294100   -2.80003900
 C                  2.97759200    2.23570400   -3.07612200
 C                  2.34425100    1.50441700   -2.07069000
 C                 -1.32786800   -0.81496000   -2.17097800
 C                 -2.12429600   -1.77055000   -1.27031900
 C                 -1.30572300   -2.96865600   -0.76561000
 C                 -0.62762600   -3.66695200   -1.95700000
 C                  0.20425600   -2.69227000   -2.80340200
 C                 -0.64033200   -1.52420100   -3.34760200
 C                 -2.13992100   -3.95071000    0.10316600
 C                 -2.55343800   -3.33908000    1.45017700
 C                 -1.63427000   -1.95861400   -4.43397000
 C                 -2.05380500    1.49894600    2.20476700
 C                 -2.68774200    2.66000200    2.66622800
 C                 -3.49442700    2.62180600    3.80102100
 C                 -3.67581700    1.42186700    4.49151700
 C                 -3.04949900    0.26119700    4.04133200
 C                 -2.24330200    0.30328500    2.90422500
 C                 -3.37514600   -4.50905500   -0.62328300
 H                 -1.75049100   -0.59343000    2.54358200
 H                 -3.18753700   -0.67435100    4.57250100
 H                 -4.30397800    1.39406400    5.37508000
 H                 -3.98346800    3.52588300    4.14763100
 H                 -2.56173600    3.59307500    2.12709600
 H                 -3.84128900    1.62286100    0.18203300
 H                 -5.12757800    2.39860500   -1.77486300
 H                 -3.96659000    3.49287100   -3.67971600
 H                 -1.50224400    3.80034400   -3.60056100
 H                 -0.21361900    3.00281400   -1.66524500
 H                  2.47487300    2.59883800    1.79435700
 H                  1.38674000    1.52611600    2.69548200
 H                 -0.01322100    3.41884400    1.94185400
 H                  0.63760600    3.27875700    0.30222100
 H                  4.52057500    2.06140400    0.46965000
 H                  5.63988800    3.37299800   -1.29997600
 H                  4.65920000    3.48462100   -3.57715400
 H                  2.54607500    2.27568500   -4.07075800
 H                  1.41723600    0.97510700   -2.26981400
 H                  2.42175600   -0.29385400    3.33396000
 H                  4.05029700   -1.81793400    4.36962300
 H                  5.80554200   -2.90589600    2.98711200
 H                  5.92513300   -2.41632500    0.55304900
 H                  4.32008400   -0.85242500   -0.47861400
 H                  0.04834700   -0.80502900   -3.80689800
 H                 -0.52624800   -0.27556900   -1.61489700
 H                  0.67863700   -3.23340100   -3.62819000
 H                 -1.98886000   -0.01723400   -2.51841800
 H                 -1.40416000   -4.12184500   -2.57549700
 H                 -0.00788900   -4.49448100   -1.60064800
 H                 -2.97029100   -2.16618800   -1.83776800
 H                 -2.54160300   -1.21966400   -0.42528600
 H                  1.00738200   -2.27429400   -2.18676100
 H                 -1.48713600   -4.80671700    0.31108600
 H                 -1.11449000   -2.44142000   -5.26710900
 H                 -2.38102700   -2.66373600   -4.05936700
 H                 -2.17303900   -1.09245900   -4.82847600
 H                 -4.13279300   -3.73622500   -0.77602200
 H                 -3.13018200   -4.94184300   -1.59520300
 H                 -3.83072700   -5.29744900   -0.01855100
 H                 -3.22765000   -2.48998700    1.31210300
 H                 -3.07961600   -4.08423500    2.05284100
 H                 -1.69095700   -2.98805000    2.01724500
 H                  1.32663700   -2.62421000    1.32747700
 H                  0.35351900   -4.09965400    1.10235200
 H                  1.45505900   -3.53432500   -0.18734000
  84
Co(Substrate_OH)(dihydride)
 C                 -2.68402100   -2.76995500    0.93532600
 C                 -2.44376400   -2.39910900   -0.39055600
 C                 -3.22540200   -2.96136800   -1.40821500
 C                 -4.21960500   -3.88715400   -1.10452200
 C                 -4.45434300   -4.25041200    0.22263800
 C                 -3.68748800   -3.68864200    1.24109100
 P                 -1.12744800   -1.15415700   -0.74559800
 C                 -0.02894900   -2.07897400   -1.95211000
 C                  1.31638000   -1.36659300   -2.17833500
 P                  1.92321000   -0.66143200   -0.54340700
 Co                 0.19909800   -0.56256000    0.91799900
 O                  0.20028800    1.55842600    0.96627800
 C                 -0.70803300    2.52580000    1.58088200
 C                 -2.07542100    1.84546700    1.56289600
 C                 -2.15213800    0.68071000    2.51546400
 C                 -1.30735200    0.48412600    3.53321100
 C                 -0.17754500    1.44339200    3.81928300
 C                 -0.27393100    2.75648400    3.03388800
 C                 -0.63864200    3.81051400    0.71559300
 C                 -1.13588700    3.56395900   -0.71530700
 C                 -1.37214100   -0.73241400    4.41250500
 C                  2.71715300    0.93918800   -0.98191700
 C                  3.89262300    1.36226200   -0.34166200
 C                  4.36558300    2.66246800   -0.50930800
 C                  3.67213900    3.56738100   -1.31201700
 C                  2.49460500    3.16284000   -1.94147200
 C                  2.01778700    1.86673300   -1.77045600
 C                  3.34960800   -1.75738600   -0.14918300
 C                  4.43108500   -1.91467300   -1.02714400
 C                  5.47494900   -2.77840000   -0.70996800
 C                  5.44706300   -3.49560000    0.48792500
 C                  4.37568100   -3.34253700    1.36472100
 C                  3.32940700   -2.47485900    1.04977700
 C                 -2.07546300    0.01190900   -1.83322600
 C                 -1.52760600    0.57624300   -2.99151400
 C                 -2.22171700    1.54551200   -3.71492500
 C                 -3.47910000    1.96942000   -3.29351200
 C                 -4.04416200    1.40486000   -2.15006600
 C                 -3.35037200    0.43715100   -1.43037600
 C                 -1.35760600    5.01812100    1.33416400
 H                 -3.80960500   -0.00533600   -0.55342200
 H                 -5.02902700    1.71622800   -1.81960500
 H                 -4.01749600    2.72544000   -3.85349000
 H                 -1.77746400    1.96589400   -4.61054100
 H                 -0.55912300    0.25647700   -3.35162000
 H                 -3.06592700   -2.66563700   -2.43935900
 H                 -4.81481000   -4.32114000   -1.90044100
 H                 -5.23294200   -4.96715200    0.45935300
 H                 -3.86602100   -3.96662800    2.27402200
 H                 -2.06731400   -2.33910600    1.71459700
 H                  2.05620100   -2.05960400   -2.58257700
 H                  1.22260700   -0.54461100   -2.88846100
 H                 -0.55416300   -2.26568000   -2.89182500
 H                  0.14001900   -3.03989800   -1.46080000
 H                  4.46076000   -1.35052900   -1.95354400
 H                  6.30966000   -2.89256000   -1.39295500
 H                  6.25991100   -4.16995700    0.73430500
 H                  4.35163000   -3.89770800    2.29600500
 H                  2.48961100   -2.33850500    1.72054100
 H                  1.08113100    1.58706600   -2.23690000
 H                  1.93817300    3.86054500   -2.55748200
 H                  4.04140500    4.57829900   -1.44139100
 H                  5.27928000    2.96750500   -0.01095600
 H                  4.43956100    0.67055300    0.28805200
 H                  0.07904800   -2.01827800    1.25940100
 H                 -0.14686100    1.66005100    4.89367200
 H                 -2.94503900   -0.03956900    2.33404500
 H                 -1.00861600    3.41309700    3.50784300
 H                  0.68631800    3.28490000    3.05487100
 H                 -2.84917000    2.58595700    1.79613500
 H                 -2.27611900    1.50143500    0.54985200
 H                  0.75553900    0.92404900    3.57776700
 H                  0.43089500    4.06033000    0.65944100
 H                  1.09150300    1.92631600    0.95362900
 H                 -1.46309800   -0.45373500    5.46857700
 H                 -2.21345800   -1.37861400    4.15170900
 H                 -0.44949400   -1.31242200    4.30306800
 H                 -2.42076900    4.81136200    1.48899700
 H                 -0.92604000    5.31668800    2.29112800
 H                 -1.28723100    5.87490000    0.65859200
 H                 -2.22497800    3.47905600   -0.75100500
 H                 -0.84726400    4.39377800   -1.36595300
 H                 -0.71966400    2.64571200   -1.12514100
 H                  1.08382300   -0.64222800    2.14929600
84
TS2-3R_2
 C                 -2.03163800    2.44866500   -1.32195500
 C                 -1.53956700    2.59122000   -0.02120600
 C                 -1.75286500    3.79446200    0.66445000
 C                 -2.43157100    4.84369900    0.05153500
 C                 -2.92116000    4.69468800   -1.24724200
 C                 -2.72476400    3.49616000   -1.92950300
 P                 -0.66835200    1.16915400    0.76621600
 C                 -1.78118800    0.83848100    2.20202500
 C                 -3.17014300    0.97506900    2.07980300
 C                 -4.01767700    0.56962800    3.10900700
 C                 -3.49066200    0.02205500    4.27704300
 C                 -2.10935500   -0.11572800    4.40977200
 C                 -1.26325800    0.28299600    3.37875600
 Co                 0.00534500   -0.47872200   -0.54182500
 P                  2.19498500    0.07545600    0.12533500
 C                  1.98171300    1.00309900    1.73121600
 C                  0.81809600    1.99144400    1.56965200
 C                  3.53302500   -1.13491100    0.47126100
 C                  4.18018600   -1.28227100    1.70293400
 C                  5.13353000   -2.28429400    1.88592400
 C                  5.45908400   -3.14381300    0.83950900
 C                  4.82481800   -3.00005900   -0.39551500
 C                  3.86593900   -2.00899500   -0.57493200
 C                  3.09279700    1.36440300   -0.85685900
 C                  4.48654200    1.50742500   -0.81505200
 C                  5.11379700    2.53683900   -1.51305600
 C                  4.35809600    3.44432900   -2.25507900
 C                  2.97200800    3.31068600   -2.30160000
 C                  2.34279800    2.27505900   -1.61272800
 H                 -0.19487400    0.14787700    3.49273900
 H                 -1.69029500   -0.54060000    5.31521600
 H                 -4.14968500   -0.29428100    5.07748800
 H                 -5.09038100    0.68445200    2.99824800
 H                 -3.59077500    1.40746400    1.17895600
 H                 -1.85441700    1.51864700   -1.85022900
 H                 -3.10413100    3.37545200   -2.93820800
 H                 -3.45354800    5.51105400   -1.72270300
 H                 -2.58348000    5.77466600    0.58655500
 H                 -1.39562400    3.91052200    1.68197100
 H                  2.89761100    1.52570000    2.01841100
 H                  1.75572600    0.25473500    2.49541900
 H                  0.53333600    2.43524600    2.52547200
 H                  1.11017700    2.80248000    0.89858500
 H                  5.08542800    0.80860500   -0.24287900
 H                  6.19383200    2.63041100   -1.47644000
 H                  4.84779000    4.24611500   -2.79673700
 H                  2.37606600    4.00718500   -2.88119700
 H                  1.26830600    2.15040800   -1.67469400
 H                  3.94781000   -0.62025300    2.52792500
 H                  5.62430700   -2.38919500    2.84736800
 H                  6.20020100   -3.92175900    0.98393500
 H                  5.07238400   -3.66580800   -1.21482400
 H                  3.36226100   -1.91086100   -1.53119300
 H                  0.40999600   -1.25786700   -1.73876200
 H                  0.07549300    0.47907100   -1.72035100
 C                 -0.09582100   -2.50969700   -0.88520500
 C                 -0.42578300   -2.23555300    0.48421200
 C                 -1.88431400   -2.35253600    0.94605300
 C                 -2.85787700   -2.92758900   -0.09224900
 C                 -2.56485100   -2.41974000   -1.51090900
 C                 -1.16963900   -2.93254600   -1.88883600
 H                 -1.91943500   -2.99740000    1.83227200
 H                  0.85441600   -3.01549400   -1.04957800
 H                 -2.78967200   -4.02042900   -0.11755400
 H                 -3.88197300   -2.68714300    0.20800900
 H                 -1.21688400   -4.02707900   -1.93417200
 H                 -0.89669300   -2.57447200   -2.88135500
 H                 -2.26227600   -1.39065800    1.28789900
 C                 -3.65474800   -2.85958500   -2.53005700
 O                 -2.45832300   -0.97188800   -1.50936100
 H                 -3.74925900   -3.94854800   -2.43063600
 H                 -3.14460900   -0.61128100   -0.93846600
 C                  0.55482800   -2.66497000    1.56242600
 H                  0.48472200   -2.02080700    2.44501800
 H                  0.34116200   -3.69041500    1.90104200
 H                  1.58739800   -2.64109200    1.21645000
 C                 -3.26797600   -2.53259500   -3.98053300
 H                 -3.00551200   -1.47496800   -4.06790100
 H                 -2.41945500   -3.12376500   -4.32911900
 H                 -4.10604200   -2.73352800   -4.65345600
 C                 -5.02416400   -2.23155900   -2.22104300
 H                 -4.98306300   -1.14475900   -2.34191700
 H                 -5.77782500   -2.60865200   -2.91695700
 H                 -5.37517300   -2.45130600   -1.21085500
  84
3R_2_cis_diastereomer
 Co                 0.00000000    0.00000000    0.00000000
 C                  0.00000000    0.00000000    2.01902015
 P                  0.99106291    0.00000000   -1.99768535
 C                  0.93391893   -1.21298512    2.28077328
 C                  0.60556767    1.21968360    2.71342660
 C                 -1.35892165   -0.32679982    2.64752992
 P                 -1.81163534    0.84941322   -1.14045923
 H                  0.61637451    1.35478399    0.07393738
 C                  0.31611969    1.49277397   -2.87753046
 C                  0.70813518   -1.39723846   -3.16603785
 C                  2.81096493    0.28196054   -2.10159562
 C                  0.21398662   -2.58005581    2.20196742
 H                  1.79164615   -1.20117951    1.59632424
 H                  1.37275305   -1.12435009    3.28848678
 H                  0.02921500    2.13077620    2.53260561
 H                  0.65646442    1.07487597    3.80867964
 H                  1.62160317    1.40986413    2.35710250
 C                 -2.05663208   -1.53857107    1.99604592
 H                 -2.02297848    0.54134787    2.59192273
 H                 -1.22073058   -0.53210955    3.72641570
 C                 -1.21932689    1.47887863   -2.82580696
 C                 -3.15764020   -0.32812544   -1.59858486
 C                 -2.72832065    2.30839939   -0.49060091
 H                  0.69396838    1.57767097   -3.89895527
 H                  0.71256861    2.33482836   -2.30718608
 C                  0.80454053   -2.69148893   -2.63253038
 C                  0.32805442   -1.24880148   -4.50581094
 C                  3.61963596   -0.29522548   -3.08770806
 C                  3.39437288    1.13445699   -1.15433634
 C                 -1.06208292   -2.52937546    1.35995876
 H                  0.89143712   -3.34289883    1.81610905
 H                 -0.08974838   -2.90125631    3.20303628
 H                 -2.74227898   -1.20491994    1.21458015
 H                 -2.65972608   -2.07123773    2.73866713
 H                 -1.62370733    0.81970736   -3.59526420
 H                 -1.62638183    2.47611343   -2.99963256
 C                 -4.37278063   -0.37158204   -0.89903007
 C                 -2.90733068   -1.32237993   -2.55959232
 C                 -3.81838488    2.88577065   -1.15664178
 C                 -2.28010967    2.87447501    0.70466532
 C                  0.52239481   -3.80634166   -3.41674348
 H                  1.07381836   -2.81568993   -1.59058581
 C                  0.03214910   -2.36557320   -5.28729049
 H                  0.25093021   -0.26334624   -4.94880653
 C                  4.98588637   -0.02109644   -3.12739640
 H                  3.18582860   -0.96370008   -3.82194404
 C                  4.75734096    1.41439425   -1.20308699
 H                  2.77104608    1.56161466   -0.37628952
 C                 -1.68152372   -3.93469542    1.13619100
 O                 -0.64035859   -1.98422382    0.06195772
 C                 -5.32288271   -1.34975864   -1.18284011
 H                 -4.58164841    0.37042852   -0.13787657
 C                 -3.86350449   -2.29489051   -2.84717865
 H                 -1.96428157   -1.34443652   -3.09195946
 C                 -4.45303517    4.00464919   -0.62554912
 H                 -4.17732393    2.45194259   -2.08380255
 C                 -2.91424358    3.99778037    1.23566014
 H                 -1.42792136    2.42776261    1.19975945
 C                  0.12685409   -3.64591601   -4.74511397
 H                  0.60039608   -4.79928264   -2.98822931
 H                 -0.27051601   -2.23361064   -6.32018355
 C                  5.55705385    0.83646714   -2.18891996
 H                  5.60314069   -0.47756313   -3.89347812
 H                  5.19671672    2.07651202   -0.46513565
 C                 -0.77858705   -4.86665100    0.31125371
 C                 -3.07621139   -3.88019392    0.49150276
 H                 -1.79158612   -4.36319009    2.13950162
 H                 -1.34773860   -2.13391442   -0.57883248
 C                 -5.07851478   -2.30906568   -2.16477942
 H                 -6.25891380   -1.35998242   -0.63536282
 H                 -3.65015222   -3.04464868   -3.60094649
 C                 -4.00165446    4.56189503    0.57309404
 H                 -5.29856980    4.44350668   -1.14387464
 H                 -2.55772452    4.42868556    2.16465956
 H                 -0.10478712   -4.51293379   -5.35328879
 H                  6.61992870    1.04859840   -2.22148353
 H                 -0.66552953   -4.49381191   -0.70985906
 H                 -1.22411597   -5.86330178    0.25392773
 H                  0.21887647   -4.97446175    0.73940203
 H                 -3.46230292   -4.89280476    0.34806270
 H                 -3.05102941   -3.40939054   -0.49517024
 H                 -3.79841745   -3.33111426    1.09564086
 H                 -5.82123321   -3.06684474   -2.38579604
 H                 -4.49756029    5.43361127    0.98550870
84
TS3-4R_2_cis_diastereomer
 Co                 0.20608600    0.52216000    0.75920300
 C                 -0.31053900    1.26952100    2.67718600
 P                  1.87995500    0.44334800   -0.60394100
 C                  0.57352400    0.20137300    3.38419500
 C                 -0.02364500    2.64121000    3.31984900
 C                 -1.79619900    0.94172400    2.88848100
 H                  0.20608100    1.83729400    1.43834100
 P                 -1.07851600    0.84544400   -1.00130700
 C                  1.42399700    1.47868800   -2.09095200
 C                  2.26118400   -1.21852600   -1.33348300
 C                  3.56402800    1.10470100   -0.21398200
 C                 -0.14647700   -1.13733000    3.64551600
 H                  1.49860700    0.02060300    2.81995800
 H                  0.91480700    0.59057400    4.35277800
 H                 -0.60377600    3.43965600    2.84549600
 H                 -0.28076400    2.63010200    4.38854300
 H                  1.03480200    2.90292500    3.23071500
 C                 -2.23460100   -0.46460200    2.43272200
 H                 -2.41251700    1.68974800    2.38338500
 H                 -2.01798700    1.04799300    3.96434500
 C                  0.00044300    1.12122600   -2.53407400
 C                 -2.07726700   -0.63335500   -1.48503700
 C                 -2.28257400    2.24289500   -1.15330900
 H                  2.14721000    1.38192800   -2.90428700
 H                  1.47069000    2.50904500   -1.73165400
 C                  2.22433100   -2.30885900   -0.45039100
 C                  2.47327200   -1.46956800   -2.69466300
 C                  4.75648800    0.42084900   -0.47362300
 C                  3.62632600    2.36368300    0.40012300
 C                 -1.11618900   -1.52825900    2.52643100
 H                  0.59730100   -1.92043700    3.79637600
 H                 -0.73337900   -1.07031600    4.56683900
 H                 -2.58765100   -0.43569100    1.40035300
 H                 -3.08158700   -0.78525100    3.04738500
 H                  0.00446000    0.19856400   -3.11702000
 H                 -0.43477200    1.90595700   -3.15521900
 C                 -3.46215700   -0.71760400   -1.28404300
 C                 -1.39275100   -1.79199500   -1.89500400
 C                 -3.13269900    2.41648800   -2.25459700
 C                 -2.28874400    3.20251300   -0.13781200
 C                  2.39725000   -3.60998100   -0.91285200
 H                  2.02071000   -2.12949800    0.59882400
 C                  2.62781300   -2.77508800   -3.16260400
 H                  2.51339800   -0.65096000   -3.40292800
 C                  5.98465100    0.98414300   -0.12568700
 H                  4.72782500   -0.55513700   -0.94355200
 C                  4.85223500    2.93215200    0.73189100
 H                  2.70155300    2.88304200    0.63349700
 C                 -1.68156000   -2.96303100    2.69747000
 O                 -0.31410800   -1.47492300    1.30586300
 C                 -4.14654000   -1.90762600   -1.52582300
 H                 -4.00969500    0.15278900   -0.94279100
 C                 -2.07989100   -2.97931000   -2.13931700
 H                 -0.31487700   -1.77155800   -2.01373000
 C                 -3.97949300    3.51935300   -2.32655700
 H                 -3.13872100    1.68107600   -3.05204100
 C                 -3.13366000    4.30997600   -0.20890000
 H                 -1.61343100    3.07492200    0.69976400
 C                  2.59147200   -3.84832600   -2.27456600
 H                  2.36702000   -4.43883700   -0.21384000
 H                  2.77905900   -2.95197100   -4.22202300
 C                  6.03714000    2.24094900    0.47300600
 H                  6.90108800    0.43937900   -0.32611900
 H                  4.88457400    3.90902500    1.20234000
 C                 -0.58943400   -4.04418600    2.65537100
 C                 -2.76483400   -3.29483400    1.65769200
 H                 -2.14854900   -2.98108500    3.68965100
 H                 -0.80318600   -1.89189400    0.58405300
 C                 -3.46224100   -3.04017800   -1.96362000
 H                 -5.21924500   -1.94830500   -1.37098300
 H                 -1.53028200   -3.85654700   -2.46246100
 C                 -3.98212700    4.46833000   -1.30222700
 H                 -4.63613300    3.64156500   -3.18116200
 H                 -3.12653600    5.04684500    0.58680700
 H                  2.71126600   -4.86215300   -2.63988500
 H                  6.99263000    2.67745000    0.74201500
 H                 -0.06697500   -4.02835300    1.69507100
 H                 -1.03760700   -5.03363700    2.77822000
 H                  0.15540900   -3.92085300    3.44290400
 H                 -3.15039300   -4.30342900    1.82688700
 H                 -2.36915700   -3.27600400    0.63774400
 H                 -3.60893200   -2.60570700    1.69220000
 H                 -3.99732500   -3.96381400   -2.15187000
 H                 -4.64122800    5.32744400   -1.36044100
  84
TS3-4R_3_cis_diastereomer
 C                 -4.40332100    0.40569100   -0.51553400
 C                 -3.21616200    0.32310200   -1.25120700
 C                 -3.21432300   -0.37821700   -2.46487300
 C                 -4.38463600   -0.95873800   -2.94403900
 C                 -5.56742700   -0.86433500   -2.20988200
 C                 -5.57188000   -0.18649300   -0.99321600
 P                 -1.61516500    0.94491200   -0.60386900
 C                 -2.09184000    2.19949200    0.66901800
 C                 -1.53664900    2.08292600    1.94655900
 C                 -1.80235500    3.03612300    2.92926400
 C                 -2.62856900    4.11930800    2.64023000
 C                 -3.19209800    4.24445600    1.36872600
 C                 -2.92743100    3.29031800    0.39047700
 Co                -0.03729400   -0.45337400   -0.15304700
 P                  1.37596800    1.09644500   -0.73567000
 C                  0.44545900    2.53308300   -1.51874800
 C                 -0.94423900    2.04471500   -1.95425700
 C                  2.37867500    1.84751800    0.61781900
 C                  3.62750700    1.29631100    0.94180800
 C                  4.32573300    1.73182900    2.06503800
 C                  3.78996300    2.72343800    2.88637000
 C                  2.54459900    3.26984100    2.57913600
 C                  1.84071800    2.83033200    1.46064100
 C                  2.66184600    0.67381700   -1.98625800
 C                  2.78731000   -0.64530200   -2.43036700
 C                  3.76920100   -0.97635600   -3.36475500
 C                  4.62419100    0.00309900   -3.86465400
 C                  4.50397100    1.32188500   -3.42299700
 C                  3.52994600    1.65406800   -2.48627900
 H                 -3.38021200    3.39009900   -0.58986500
 H                 -3.83726400    5.08590200    1.14164600
 H                 -2.83490200    4.86473300    3.40007400
 H                 -1.35907200    2.93404800    3.91337300
 H                 -0.87495700    1.25040700    2.15848700
 H                 -4.41894300    0.92566200    0.43444500
 H                 -6.48418800   -0.11814200   -0.41107400
 H                 -6.47653500   -1.32441100   -2.58053900
 H                 -4.37053600   -1.49647400   -3.88552100
 H                 -2.28567500   -0.50074500   -3.00969000
 H                  1.01056000    2.93365400   -2.36151400
 H                  0.34809000    3.32621500   -0.77555000
 H                 -1.61860600    2.87703600   -2.16592300
 H                 -0.86822900    1.42032500   -2.84538500
 H                  2.11644300   -1.40113300   -2.03991500
 H                  3.86271200   -2.00280200   -3.70217700
 H                  5.38428600   -0.25734400   -4.59311500
 H                  5.17138000    2.08713300   -3.80379600
 H                  3.45740100    2.67636400   -2.12998200
 H                  4.05499600    0.52460800    0.31214800
 H                  5.29140000    1.29631200    2.29738900
 H                  4.33573300    3.06401600    3.75898400
 H                  2.11455500    4.03731500    3.21351300
 H                  0.86062300    3.24619600    1.26349100
 H                 -2.70891300   -2.03353900   -0.17060600
 H                 -0.23678000   -0.95563100   -1.63095200
 C                 -1.05289400   -1.68383200    1.14125600
 C                 -2.08638000   -2.61005500    0.51857100
 C                 -1.38335900   -3.70562300   -0.30096300
 C                 -0.28073100   -4.37551500    0.51846000
 C                  0.87277500   -3.40459300    0.84570200
 C                  0.33363300   -1.99243900    1.15419500
 H                 -2.11605400   -4.44672500   -0.63602500
 H                 -1.42874100   -1.06509900    1.95407800
 H                 -0.70642800   -4.77615800    1.44089100
 H                  0.14183400   -5.23101700   -0.02028400
 H                  0.90123100   -1.49256800    1.93743300
 H                 -0.93980100   -3.24845200   -1.18949300
 C                  1.72023500   -3.92664200    2.05178300
 O                  1.73905800   -3.32491500   -0.30845400
 H                  1.96851600   -4.96824300    1.79890500
 H                  2.08282500   -4.21074100   -0.47270300
 C                 -3.02648100   -3.18256100    1.59457800
 H                 -3.78607300   -3.82973400    1.14433100
 H                 -2.48330500   -3.76381100    2.34539500
 H                 -3.54476400   -2.37407000    2.11911600
 C                  0.96254500   -3.94334300    3.38834800
 H                  0.70437400   -2.93014600    3.70770600
 H                  0.03836500   -4.52197000    3.34194300
 H                  1.58957500   -4.38580900    4.16745300
 C                  3.04415200   -3.16105600    2.20728500
 H                  2.87320400   -2.12356600    2.50953600
 H                  3.66238500   -3.63004500    2.97788200
 H                  3.60474300   -3.14290100    1.27301900
 H                  1.15708400   -1.30619600   -0.14757400
84
4R_3_cis_diastereomer
 C                 -4.40325500   -0.40640100    0.51583300
 C                 -3.21602500   -0.32364200    1.25137000
 C                 -3.21416600    0.37759400    2.46508500
 C                 -4.38452200    0.95789200    2.94441600
 C                 -5.56737500    0.86335200    2.21037600
 C                 -5.57185300    0.18557500    0.99367400
 P                 -1.61500900   -0.94522000    0.60386100
 C                 -2.09157800   -2.19964300   -0.66920700
 C                 -1.53669500   -2.08260700   -1.94684200
 C                 -1.80250500   -3.03553600   -2.92977700
 C                 -2.62848500   -4.11893500   -2.64087200
 C                 -3.19164700   -4.24458600   -1.36925500
 C                 -2.92689200   -3.29070800   -0.39077900
 Co                -0.03734900    0.45333600    0.15322400
 P                  1.37623600   -1.09636500    0.73564400
 C                  0.44586000   -2.53325600    1.51841300
 C                 -0.94384600   -2.04505800    1.95407900
 C                  2.37901300   -1.84726800   -0.61790100
 C                  3.62776600   -1.29587900   -0.94189300
 C                  4.32597400   -1.73115000   -2.06523000
 C                  3.79022200   -2.72263100   -2.88672600
 C                  2.54493700   -3.26921600   -2.57949600
 C                  1.84111500   -2.83001700   -1.46084200
 C                  2.66218000   -0.67380300    1.98618100
 C                  2.78770300    0.64529200    2.43034500
 C                  3.76968100    0.97628300    3.36466500
 C                  4.62471200   -0.00320900    3.86442300
 C                  4.50446200   -1.32196100    3.42267900
 C                  3.53034200   -1.65408200    2.48603800
 H                 -3.37941200   -3.39086100    0.58964500
 H                 -3.83661200   -5.08621200   -1.14227100
 H                 -2.83490600   -4.86414700   -3.40090200
 H                 -1.35948700   -2.93308500   -3.91396500
 H                 -0.87513200   -1.24995500   -2.15865900
 H                 -4.41889300   -0.92631000   -0.43418000
 H                 -6.48421200    0.11711900    0.41162400
 H                 -6.47651700    1.32326200    2.58115900
 H                 -4.37041100    1.49555600    3.88594000
 H                 -2.28548400    0.50019200    3.00983200
 H                  1.01095600   -2.93401400    2.36109700
 H                  0.34855500   -3.32618600    0.77499100
 H                 -1.61808700   -2.87743700    2.16591800
 H                 -0.86775400   -1.42060600    2.84516000
 H                  2.11690000    1.40118300    2.03989700
 H                  3.86323700    2.00270800    3.70213300
 H                  5.38487600    0.25718600    4.59282700
 H                  5.17191700   -2.08723300    3.80335100
 H                  3.45775700   -2.67635500    2.12967900
 H                  4.05524700   -0.52428000   -0.31209900
 H                  5.29158900   -1.29550700   -2.29756300
 H                  4.33594200   -3.06297100   -3.75946300
 H                  2.11492700   -4.03662500   -3.21397500
 H                  0.86111700   -3.24609000   -1.26364100
 H                 -2.70899600    2.03343400    0.17154900
 H                 -0.23685600    0.95545300    1.63117300
 C                 -1.05328400    1.68382600   -1.14071400
 C                 -2.08674500    2.60997900   -0.51786200
 C                 -1.38379400    3.70583300    0.30131500
 C                 -0.28143900    4.37571200   -0.51845000
 C                  0.87214400    3.40490200   -0.84570900
 C                  0.33317300    1.99262500   -1.15401900
 H                 -2.11656500    4.44690400    0.63628100
 H                 -1.42929000    1.06507200   -1.95344700
 H                 -0.70736000    4.77619900   -1.44083900
 H                  0.14113300    5.23131500    0.02012900
 H                  0.90065700    1.49284100   -1.93739600
 H                 -0.94003600    3.24900900    1.18992400
 C                  1.71940700    3.92701100   -2.05189000
 O                  1.73852000    3.32542700    0.30838500
 H                  1.96741800    4.96871100   -1.79915000
 H                  2.08140500    4.21150200    0.47313400
 C                 -3.02723100    3.18215800   -1.59370700
 H                 -3.78715600    3.82882300   -1.14329600
 H                 -2.48442600    3.76385000   -2.34445100
 H                 -3.54509400    2.37347300   -2.11835900
 C                  0.96171100    3.94330500   -3.38845700
 H                  0.70358100    2.93000600   -3.70752700
 H                  0.03752300    4.52192500   -3.34223000
 H                  1.58873500    4.38555900   -4.16768700
 C                  3.04352500    3.16181400   -2.20731200
 H                  2.87285300    2.12404800   -2.50874400
 H                  3.66130100    3.63047700   -2.97847300
 H                  3.60444000    3.14457700   -1.27322800
 H                  1.15693000    1.30639200    0.14768000
  84
TS4-5R_3_cis_diastereomer
 Co                -0.19781100    1.03809800    0.47261900
 P                 -1.97885300   -0.42867400    0.70365700
 P                  1.08535100   -0.62580500    1.16362000
 C                 -1.45728900   -1.32801700    2.24371500
 C                 -3.64780100    0.18307600    1.17685400
 C                 -2.33243900   -1.75287000   -0.52448700
 C                  0.23417600    1.37914200   -1.50907600
 H                 -1.05120800    2.24662200    0.54108200
 H                 -0.29584400    1.32489400    1.96719000
 C                 -0.01566800   -1.84014000    2.11154500
 C                  2.40709900   -0.16964400    2.36509400
 C                  1.97248500   -1.80132800    0.04057400
 H                 -1.51838600   -0.56377900    3.01935000
 H                 -2.14849900   -2.13034400    2.51277400
 C                 -3.70488800    1.24869900    2.08791100
 C                 -4.84147000   -0.33943100    0.66636300
 C                 -2.47348800   -3.11068200   -0.21402200
 C                 -2.37664300   -1.36361800   -1.87124300
 C                 -0.74676500    2.31783200   -1.06293700
 C                  1.67312600    1.78562600   -1.83394800
 H                 -0.12725600    0.53041300   -2.07776100
 H                  0.00379700   -2.78664200    1.56993200
 H                  0.41411100   -2.02000800    3.09764100
 C                  3.00093000   -1.10407900    3.22252900
 C                  2.84717400    1.15695300    2.39862300
 C                  1.21191800   -2.59284200   -0.82934000
 C                  3.36666300   -1.89745200   -0.01418100
 C                 -4.93236400    1.76730300    2.48937800
 H                 -2.78239300    1.67683600    2.46419900
 C                 -6.06895700    0.19049500    1.06275600
 H                 -4.81494200   -1.16044600   -0.04016100
 C                 -2.63271700   -4.05679200   -1.22591300
 H                 -2.44919800   -3.44196400    0.81689800
 C                 -2.55187400   -2.30470200   -2.88124200
 H                 -2.26011200   -0.31601900   -2.12553300
 C                 -0.44598500    3.81618100   -1.01583000
 H                 -1.77381100    2.10809200   -1.35767800
 C                  1.89272200    3.31735400   -1.80091700
 C                  2.12785900    1.21921200   -3.21782900
 O                  2.53042700    1.21643100   -0.79890000
 C                  4.00410100   -0.71511600    4.10740000
 H                  2.69405900   -2.14371700    3.19374100
 C                  3.85721300    1.54481300    3.27666200
 H                  2.40351800    1.87442600    1.72039100
 C                  1.82627700   -3.47807200   -1.71020500
 H                  0.13248700   -2.51062600   -0.83620100
 C                  3.98269000   -2.78017400   -0.89995900
 H                  3.97712800   -1.28112700    0.63320000
 C                 -6.11859700    1.24072600    1.97693800
 H                 -4.96328800    2.58875500    3.19678100
 H                 -6.98689400   -0.22205400    0.65832400
 C                 -2.67049200   -3.65742300   -2.56051800
 H                 -2.72745400   -5.10631500   -0.97029500
 H                 -2.58211800   -1.98565000   -3.91697000
 C                  1.04923300    4.02276100   -0.74124600
 C                 -0.92462400    4.49307200   -2.31116500
 H                 -1.00872700    4.26025800   -0.18867600
 H                  1.67057000    3.75255400   -2.77656400
 H                  2.95840900    3.49989300   -1.62582000
 C                  2.24489600   -0.30859700   -3.22632900
 C                  1.24487900    1.67764900   -4.38914700
 H                  3.13629700    1.62920300   -3.38313800
 H                  3.44777600    1.40189400   -1.03486400
 C                  4.43369400    0.61132500    4.13638300
 H                  4.45234500   -1.44719200    4.77005700
 H                  4.18962000    2.57693200    3.29268700
 C                  3.21594000   -3.57770300   -1.74739600
 H                  1.21588500   -4.07995100   -2.37442000
 H                  5.06527400   -2.84226500   -0.92764600
 H                 -7.07417700    1.64991500    2.28531800
 H                 -2.79118900   -4.39461800   -3.34612900
 H                  1.28446900    3.61567800    0.24908500
 H                  1.28506400    5.09147000   -0.71507000
 H                 -2.01201400    4.41655200   -2.40153500
 H                 -0.66099200    5.55534000   -2.31716800
 H                 -0.49093700    4.02819800   -3.19913900
 H                  2.68927500   -0.64712500   -4.16702900
 H                  1.26592300   -0.78425400   -3.13528400
 H                  2.85821000   -0.67016400   -2.40453000
 H                  0.22090400    1.31401900   -4.26827000
 H                  1.63327800    1.27470600   -5.32892400
 H                  1.20301900    2.76348500   -4.49261100
 H                  5.21509700    0.91412800    4.82456400
 H                  3.69684800   -4.26410100   -2.43524400
84
5R_3_cis_diastereomer
 Co                 0.13117600   -0.42329200   -0.98154300
 P                  1.82889700   -0.91609600    0.39501400
 P                 -1.29165800   -1.08480700    0.57735600
 C                  1.11348700   -2.32826400    1.38252200
 C                  3.42550200   -1.54296300   -0.25329700
 C                  2.30075800    0.21609600    1.77501300
 C                  0.33447700    1.54284400   -1.31891400
 H                  0.80771600   -0.22334000   -2.54895300
 H                  0.17376900   -1.92429100   -1.33144900
 C                 -0.25538200   -1.88871800    1.92414900
 C                 -2.46422200   -2.43212800    0.09051300
 C                 -2.44042100    0.02462900    1.50554000
 H                  0.99426200   -3.16924900    0.69930100
 H                  1.78472100   -2.61571500    2.19483400
 C                  3.52867900   -2.84745100   -0.75478200
 C                  4.51804900   -0.67599700   -0.39880800
 C                  3.38100300   -0.03098100    2.63492000
 C                  1.45780200    1.30343500    2.03280500
 C                  0.49640000    0.90546600   -2.67695500
 C                 -0.71847900    2.62209500   -1.08381400
 H                  1.29705800    1.87351900   -0.92947500
 H                 -0.10814800   -1.14953000    2.71189600
 H                 -0.80095600   -2.72997800    2.35408000
 C                 -3.29598700   -3.04338200    1.03868500
 C                 -2.55478100   -2.82994100   -1.24536200
 C                 -2.06010600    0.71489700    2.66044300
 C                 -3.68470300    0.31704500    0.93066400
 C                  4.70613200   -3.28169000   -1.35894200
 H                  2.68702500   -3.52573300   -0.68529000
 C                  5.69241300   -1.11160400   -1.00718300
 H                  4.45305100    0.34020600   -0.02681100
 C                  3.61803000    0.80055900    3.72554400
 H                  4.04147100   -0.87030900    2.44725300
 C                  1.69433700    2.13012200    3.13194300
 H                  0.61695100    1.50133900    1.37789700
 C                 -0.74095100    0.87692300   -3.61282500
 H                  1.39668900    1.22643100   -3.20951200
 C                 -1.87439200    2.57980200   -2.11794100
 C                 -0.10872200    4.06767400   -1.03660000
 O                 -1.26168000    2.33707900    0.22755200
 C                 -4.18673100   -4.04274400    0.65889200
 H                 -3.25969800   -2.72547600    2.07510400
 C                 -3.45621800   -3.82250600   -1.62961100
 H                 -1.90140600   -2.36757500   -1.97536300
 C                 -2.90135900    1.67006500    3.22721700
 H                 -1.09246400    0.54402000    3.11352500
 C                 -4.52340100    1.27394300    1.49239600
 H                 -3.99709700   -0.20072000    0.03102700
 C                  5.79263500   -2.41735900   -1.48543700
 H                  4.77289800   -4.29689800   -1.73433500
 H                  6.53007400   -0.43000400   -1.10645000
 C                  2.77274300    1.88327900    3.97738600
 H                  4.45883200    0.60344300    4.38164400
 H                  1.03460900    2.97018600    3.31856600
 C                 -2.01445500    1.23303400   -2.82345100
 C                 -0.53993500    1.76579900   -4.84764400
 H                 -0.85960700   -0.14941400   -3.97555200
 H                 -1.73787800    3.35933900   -2.87150800
 H                 -2.80386200    2.82608100   -1.59491500
 C                  0.76405500    4.30793600    0.20334900
 C                  0.67921100    4.43850000   -2.30017500
 H                 -0.96972200    4.75070000   -0.96579800
 H                 -1.93469700    2.99551000    0.43913600
 C                 -4.26954300   -4.43364000   -0.67850400
 H                 -4.82059100   -4.51215500    1.40312500
 H                 -3.51767700   -4.11973200   -2.67066000
 C                 -4.13386000    1.95782400    2.64448200
 H                 -2.58761700    2.19454400    4.12331800
 H                 -5.48161400    1.48661000    1.03086400
 H                  6.70783200   -2.75704900   -1.95694700
 H                  2.95815600    2.52959700    4.82825200
 H                 -2.22100000    0.45543100   -2.07840600
 H                 -2.87270300    1.24701200   -3.50350000
 H                  0.30940900    1.41250800   -5.43932900
 H                 -1.42618100    1.74896300   -5.48937900
 H                 -0.33866100    2.80376800   -4.57746700
 H                  1.08302600    5.35374700    0.24255500
 H                  1.66474000    3.68846200    0.18536500
 H                  0.22571400    4.07620300    1.12181500
 H                  1.53534400    3.77090500   -2.42969100
 H                  1.05982400    5.46114300   -2.22483900
 H                  0.07230900    4.38364400   -3.20532400
 H                 -4.96673700   -5.20937700   -0.97516000
 H                 -4.78644600    2.70341800    3.08492700
  84
TS5-6R_3_cis_diastereomer
 Co                 0.08980200    0.46757300   -0.14252800
 P                 -1.28589200   -0.91683700    0.88196300
 P                  1.72765600   -0.72277400    0.55336200
 C                 -0.26740900   -1.71773200    2.23404100
 C                 -2.74621000   -0.26599900    1.79487500
 C                 -1.92941300   -2.41605700    0.00610900
 C                 -0.91194600    2.29781900   -0.42786500
 H                 -0.44380600    3.98382900    0.85456300
 H                  0.00458500    1.79655300    0.54954800
 C                  1.07703400   -2.13401600    1.62372400
 C                  3.09512400   -0.05945400    1.63017500
 C                  2.69480800   -1.59599300   -0.76772600
 H                 -0.11856700   -0.95980000    3.00617900
 H                 -0.78864800   -2.56644100    2.68261600
 C                 -2.51095500    0.71121500    2.77502400
 C                 -4.07107400   -0.57216200    1.46026500
 C                 -2.58926300   -3.47104500    0.65074800
 C                 -1.66325300   -2.52350000   -1.36373600
 C                 -0.40053500    3.73627900   -0.21064800
 C                 -1.02251000    2.00307300   -1.96123700
 H                 -1.88637100    2.19419500    0.04873800
 H                  0.94075500   -3.00965900    0.98585400
 H                  1.80450500   -2.39221300    2.39542800
 C                  4.15300200   -0.85601000    2.09046900
 C                  3.03890300    1.27911700    2.02230500
 C                  2.08713500   -2.63862800   -1.48439800
 C                  3.93482900   -1.11754700   -1.21231200
 C                 -3.57008800    1.34205100    3.42054500
 H                 -1.49149300    0.99452400    3.01473100
 C                 -5.13165400    0.06580200    2.10288500
 H                 -4.27776900   -1.30687000    0.69183000
 C                 -2.97432500   -4.60570700   -0.05911400
 H                 -2.81303200   -3.40159100    1.70971700
 C                 -2.05006700   -3.65821300   -2.07686100
 H                 -1.14902900   -1.70907200   -1.86149700
 C                  1.04048800    3.92933100   -0.72767600
 H                 -1.06280800    4.45063500   -0.71573100
 C                 -0.07717500    2.91236000   -2.76761400
 C                 -2.47369900    2.02293800   -2.50127300
 O                 -0.53216900    0.61291300   -2.15156800
 C                  5.12918000   -0.32163800    2.92670900
 H                  4.22009300   -1.89416500    1.78228100
 C                  4.01810000    1.81963900    2.85671900
 H                  2.20788900    1.88327000    1.67150800
 C                  2.71557100   -3.20672500   -2.58884700
 H                  1.10544100   -2.99600300   -1.19411800
 C                  4.55892100   -1.67931000   -2.32551700
 H                  4.41619100   -0.30327100   -0.68351500
 C                 -4.88659000    1.01994100    3.08800400
 H                 -3.36858300    2.09037900    4.17940800
 H                 -6.15136300   -0.18471800    1.83072500
 C                 -2.70407700   -4.70170300   -1.42512800
 H                 -3.48379600   -5.41553300    0.45171300
 H                 -1.83817600   -3.72695100   -3.13829700
 C                  1.25020700    3.11570900   -2.03102100
 C                  1.35930200    5.41472800   -0.92070400
 H                  1.72238500    3.52455500    0.02719500
 H                 -0.54951100    3.88011500   -2.94747300
 H                  0.07502400    2.46806600   -3.75955700
 C                 -3.34052600    0.91295800   -1.88791100
 C                 -3.16842300    3.38124800   -2.32142100
 H                 -2.38661600    1.82294900   -3.57897200
 H                  0.03125700    0.55888100   -2.93034500
 C                  5.06359100    1.01941900    3.31124100
 H                  5.94250400   -0.94767700    3.27777000
 H                  3.96187200    2.86186800    3.15210100
 C                  3.95627400   -2.72989100   -3.01470400
 H                  2.23341800   -4.01995800   -3.12096900
 H                  5.52002300   -1.29596200   -2.65145500
 H                 -5.71230700    1.51391900    3.58771400
 H                 -3.00289600   -5.58639900   -1.97640700
 H                  1.67529900    2.13534700   -1.78701300
 H                  1.97692500    3.61369100   -2.67924200
 H                  1.16166600    5.98328200   -0.00656700
 H                  2.40858500    5.56510100   -1.19171600
 H                  0.74232000    5.84532400   -1.71736900
 H                 -4.31968300    0.89338700   -2.37478700
 H                 -3.50803400    1.08097100   -0.82128600
 H                 -2.87945300   -0.06640700   -2.00242100
 H                 -3.30082100    3.61418800   -1.26153400
 H                 -4.16137200    3.35123000   -2.77757600
 H                 -2.61980800    4.20398600   -2.78432300
 H                  5.82534000    1.43496800    3.96179100
 H                  4.44445000   -3.16992700   -3.87707100
84
6R_3_cis_diastereomer
 Co                -0.27816100    0.16456400   -0.80062700
 P                  0.62359000    1.39814900    0.77245100
 P                 -2.14785300    0.44438200    0.04793400
 C                 -0.75706200    1.91801400    1.93810500
 C                  1.90396600    0.71562100    1.90411600
 C                  1.31539700    3.02435400    0.23855400
 C                  2.04468600   -1.80467500   -0.47249800
 H                  2.13540100   -3.42955200    0.93755800
 H                  1.12610700   -1.36653000   -0.06007100
 C                 -2.05578100    1.99423300    1.12810800
 C                 -2.67827500   -0.77530300    1.36124000
 C                 -3.74279200    0.70050300   -0.86174300
 H                 -0.84001700    1.14733500    2.70778600
 H                 -0.52378000    2.86494000    2.42851900
 C                  1.54254500   -0.36175400    2.73051500
 C                  3.26179300    1.04786300    1.79863600
 C                  1.73449800    4.01813300    1.13224900
 C                  1.40802400    3.26836300   -1.13620300
 C                  2.05220300   -3.29904700   -0.14490100
 C                  2.04707100   -1.52513200   -1.99217800
 H                  2.86129500   -1.28621000    0.02797000
 H                 -2.02491600    2.85724300    0.45882500
 H                 -2.93290900    2.08670100    1.77234200
 C                 -3.81370600   -0.59586800    2.16170300
 C                 -1.85990600   -1.88329800    1.60176300
 C                 -4.05037000    1.94350000   -1.43230800
 C                 -4.59465900   -0.38167200   -1.12564400
 C                  2.50676900   -1.07106700    3.43984500
 H                  0.50333500   -0.66517400    2.79885800
 C                  4.22711000    0.33251400    2.50547600
 H                  3.56710900    1.86520200    1.15605300
 C                  2.23641100    5.22850800    0.65947400
 H                  1.68413000    3.83867700    2.20084500
 C                  1.90923500    4.47885700   -1.61187600
 H                  1.08029900    2.49653300   -1.82507500
 C                  0.78343300   -4.01071200   -0.67003400
 H                  2.94198600   -3.76983000   -0.57720000
 C                  1.46228900   -2.72898100   -2.75561100
 C                  3.41752300   -1.06281400   -2.54588300
 O                  1.10113400   -0.40897300   -2.19094100
 C                 -4.11753100   -1.49992800    3.17714700
 H                 -4.47307400    0.24601100    1.97970200
 C                 -2.15828000   -2.79106100    2.61739900
 H                 -0.98552700   -2.02424100    0.97540800
 C                 -5.18664000    2.10522600   -2.22161800
 H                 -3.39476300    2.79169400   -1.27073500
 C                 -5.72746300   -0.22204100   -1.91949100
 H                 -4.36859000   -1.35444100   -0.70323200
 C                  3.85551800   -0.72867000    3.33011700
 H                  2.20588900   -1.89749100    4.07491600
 H                  5.27241300    0.60722100    2.41179500
 C                  2.32303800    5.46126200   -0.71378100
 H                  2.56108200    5.98966700    1.36056100
 H                  1.97507400    4.65496800   -2.67992200
 C                  0.29176000   -3.33409600   -1.97482900
 C                  1.03619100   -5.50990200   -0.85695200
 H                 -0.00622100   -3.89244800    0.08002000
 H                  2.23495900   -3.48441100   -2.91991700
 H                  1.14792700   -2.39520300   -3.75082100
 C                  3.83087800    0.31523300   -2.00447300
 C                  4.53849900   -2.08205600   -2.29133400
 H                  3.28796900   -0.97173800   -3.63430600
 H                  0.96003200   -0.28322700   -3.13555600
 C                 -3.28844700   -2.59875800    3.40968400
 H                 -5.00180400   -1.34964300    3.78727600
 H                 -1.51070700   -3.64487900    2.78650400
 C                 -6.03154700    1.02339500   -2.46903000
 H                 -5.41161200    3.07791100   -2.64640100
 H                 -6.37530300   -1.07172200   -2.10800300
 H                  4.60730200   -1.28485700    3.87854100
 H                  2.71250000    6.40447400   -1.08064100
 H                 -0.40405400   -2.52440500   -1.72937800
 H                 -0.25953100   -4.05026400   -2.59030700
 H                  1.42495700   -5.96327100    0.06029900
 H                  0.11740200   -6.03631000   -1.13110300
 H                  1.77251600   -5.68445500   -1.64951100
 H                  4.75252800    0.64586200   -2.49070400
 H                  4.01870600    0.27900300   -0.92824800
 H                  3.06116500    1.06634900   -2.17593200
 H                  4.73349500   -2.18795200   -1.22069100
 H                  5.46413200   -1.74013700   -2.76114600
 H                  4.31094700   -3.07094200   -2.69408500
 H                 -3.52626800   -3.30113900    4.20098300
 H                 -6.91463700    1.14880000   -3.08554700
  86
TS3-4R_4_cis_diastereomer
 C                  4.60691400    0.34442900   -0.41336000
 C                  3.34306900    0.52052700   -0.98757600
 C                  3.14840800    1.57675100   -1.88978100
 C                  4.19678800    2.43259200   -2.21224900
 C                  5.45360600    2.25238700   -1.63359100
 C                  5.65415200    1.20763600   -0.73405700
 P                  1.88098000   -0.50679800   -0.55856600
 C                  2.59407800   -1.87151100    0.45992800
 C                  2.96637900   -3.12732300   -0.03703300
 C                  3.38597100   -4.13858200    0.82654100
 C                  3.46027200   -3.90522600    2.19856400
 C                  3.11379000   -2.65214000    2.70427000
 C                  2.67631400   -1.65066500    1.84284400
 Co                -0.06924200    0.57898100   -0.09332400
 P                 -1.04051800   -1.20833500   -0.96496800
 C                  0.18051500   -2.14754100   -2.04359000
 C                  1.47190500   -1.32494700   -2.18294100
 C                 -1.61601900   -2.40930700    0.30959400
 C                 -0.71802200   -3.30050300    0.91060400
 C                 -1.09897000   -4.05140700    2.02029900
 C                 -2.37758300   -3.91414000    2.55737200
 C                 -3.27326800   -3.01565100    1.97824700
 C                 -2.89486100   -2.26689100    0.86697700
 C                 -2.51241200   -1.02013000   -2.06444700
 C                 -3.34484500   -2.09885400   -2.39424200
 C                 -4.42024200   -1.91946600   -3.25974600
 C                 -4.67702300   -0.66142700   -3.80740400
 C                 -3.85076400    0.41389900   -3.48951000
 C                 -2.77328600    0.23566200   -2.62183300
 H                  2.38984000   -0.68494700    2.24578400
 H                  3.17229200   -2.45961500    3.76964700
 H                  3.78643800   -4.69258600    2.86854500
 H                  3.65988500   -5.10807600    0.42495200
 H                  2.92806100   -3.32954000   -1.10024400
 H                  4.77670800   -0.46651900    0.28462400
 H                  6.62825800    1.05986600   -0.28057400
 H                  6.26871500    2.92329200   -1.88082400
 H                  4.03036300    3.24656500   -2.90923600
 H                  2.16629700    1.73651300   -2.31882100
 H                 -0.27874800   -2.32924300   -3.01633100
 H                  0.38052300   -3.11844800   -1.58769100
 H                  2.30279700   -1.91593000   -2.57350900
 H                  1.30817000   -0.49081000   -2.86651800
 H                 -3.15821800   -3.07687300   -1.96508100
 H                 -5.05880200   -2.76029200   -3.50734900
 H                 -5.51627700   -0.52366400   -4.48002600
 H                 -4.04161100    1.39235300   -3.91642000
 H                 -2.10622000    1.05765400   -2.38772400
 H                  0.29485700   -3.39552000    0.54116700
 H                 -0.38816500   -4.73589700    2.46972500
 H                 -2.67140300   -4.49511100    3.42422600
 H                 -4.26766200   -2.89445200    2.39364600
 H                 -3.59690400   -1.56582500    0.43102100
 H                  0.87877000    3.28876000   -1.36218600
 H                 -0.14633600    1.13578700   -1.50525600
 C                  0.61372100    2.35707500    0.55060700
 C                  0.41551900    3.55227400   -0.40818600
 C                 -1.08331700    3.77594700   -0.69075400
 C                 -1.93763200    3.85498700    0.58420800
 C                 -1.68385000    2.67768500    1.54069300
 C                 -0.18218000    2.60848400    1.85179500
 H                 -1.23290400    4.68804200   -1.28018300
 H                  1.68060400    2.29552200    0.80231000
 H                 -1.72317400    4.78433000    1.11774000
 H                 -3.00509300    3.88898600    0.32565900
 H                  0.10328700    3.55307400    2.33270400
 H                  0.01497200    1.82731000    2.58628400
 H                 -1.43312300    2.93898700   -1.29887900
 C                 -2.61823700    2.70847700    2.77723400
 O                 -1.96134800    1.42514500    0.82393200
 H                 -3.63918800    2.75526000    2.37096400
 H                 -2.75206700    1.52566900    0.28266100
 C                  1.10335300    4.84534500    0.07349700
 H                  1.00070400    5.64622300   -0.66796800
 H                  0.68972500    5.21957600    1.01479800
 H                  2.17179500    4.66890700    0.23131900
 C                 -2.41531200    3.94411300    3.66803200
 H                 -1.41313100    3.95058000    4.10558700
 H                 -2.55278000    4.87992800    3.12296300
 H                 -3.13460800    3.93436200    4.49181800
 C                 -2.51936400    1.42835400    3.62122300
 H                 -1.54968600    1.35754900    4.12201300
 H                 -3.29008900    1.42851200    4.39722300
 H                 -2.64950500    0.53677200    3.00696600
 H                  0.17390500   -0.30507700    1.81537700
 H                 -0.57326900   -0.24406600    1.87300500
86
4R_4_cis_diastereomer
 C                 -4.46031400    1.47299400    0.34133000
 C                 -3.20128900    1.30722400    0.92973500
 C                 -2.75850500    2.25581300    1.86337600
 C                 -3.56132900    3.33901400    2.20605700
 C                 -4.81503400    3.49796700    1.61460400
 C                 -5.25981300    2.56356700    0.68188600
 P                 -2.04015200   -0.03928900    0.47160700
 C                 -3.05783000   -1.17215900   -0.56768200
 C                 -3.78968700   -2.26118600   -0.07756900
 C                 -4.45004700   -3.12410700   -0.95108600
 C                 -4.40650400   -2.89975700   -2.32606600
 C                 -3.69836300   -1.80684700   -2.82555400
 C                 -3.02321900   -0.95806000   -1.95310300
 Co                 0.17661500    0.48206700   -0.04316900
 P                  0.63164700   -1.50186400    0.85420500
 C                 -0.82158000   -2.09982100    1.89135800
 C                 -1.83742600   -0.96303000    2.07649100
 C                  0.93152800   -2.88657300   -0.32795800
 C                 -0.14524200   -3.41236200   -1.05733100
 C                  0.07057800   -4.35275400   -2.06070900
 C                  1.36543000   -4.77245800   -2.36410000
 C                  2.44298000   -4.24088000   -1.65838800
 C                  2.22933700   -3.30333800   -0.64941600
 C                  2.05993900   -1.62324600    2.01104600
 C                  2.39387600   -2.81997900    2.65948700
 C                  3.46777700   -2.86443500    3.54381900
 C                  4.22290000   -1.71529200    3.78618000
 C                  3.89897600   -0.52327300    3.14235100
 C                  2.81989300   -0.47778500    2.26015000
 H                 -2.45270100   -0.12376600   -2.34742600
 H                 -3.66116600   -1.62370900   -3.89349600
 H                 -4.92074300   -3.57167600   -3.00381300
 H                 -5.00229800   -3.96969600   -0.55613300
 H                 -3.84675000   -2.44827100    0.98770300
 H                 -4.81903500    0.75116800   -0.38263600
 H                 -6.23309500    2.67985000    0.21764400
 H                 -5.43782900    4.34584300    1.87678700
 H                 -3.20387400    4.06484500    2.92807000
 H                 -1.77511400    2.15247700    2.30638600
 H                 -0.45298000   -2.46013000    2.85312400
 H                 -1.27968900   -2.94449800    1.37492600
 H                 -2.78818700   -1.32259900    2.47573100
 H                 -1.44568800   -0.21933400    2.77192700
 H                  1.82076100   -3.72021700    2.46514900
 H                  3.71803600   -3.79405200    4.04283900
 H                  5.05923000   -1.75208400    4.47527200
 H                  4.47953900    0.37321100    3.32987600
 H                  2.54334800    0.44282900    1.76270500
 H                 -1.15725800   -3.07762500   -0.86319300
 H                 -0.77548300   -4.75039700   -2.61014600
 H                  1.53311900   -5.50228200   -3.14805700
 H                  3.45422600   -4.55554400   -1.89184100
 H                  3.07608000   -2.89617700   -0.11021100
 H                 -0.17794400    3.29371000    1.32252100
 H                  0.33923300    0.97259500    1.36927800
 C                  0.11126500    2.43226600   -0.62366300
 C                  0.44243800    3.49686100    0.44689700
 C                  1.90926300    3.36942500    0.89998300
 C                  2.90659200    3.36616900   -0.26899500
 C                  2.54501900    2.34571400   -1.36387300
 C                  1.09425000    2.58345000   -1.80662600
 H                  2.16879100    4.18275000    1.58833800
 H                 -0.90128100    2.63861600   -0.99856000
 H                  2.94294000    4.36204600   -0.71766900
 H                  3.92166500    3.15712200    0.09609100
 H                  1.04939400    3.59030200   -2.24202900
 H                  0.84080600    1.89360500   -2.61301300
 H                  2.00528800    2.43664900    1.45879400
 C                  3.58024200    2.34514800   -2.52446600
 O                  2.54724500    1.01005700   -0.77934200
 H                  4.55057200    2.14166200   -2.04643400
 H                  3.39386700    0.85510100   -0.34613800
 C                  0.10872500    4.93551200    0.00108800
 H                  0.30419100    5.65296300    0.80668900
 H                  0.69108100    5.25584500   -0.86778700
 H                 -0.94955200    5.01237600   -0.26667300
 C                  3.70274100    3.68979700   -3.25749100
 H                  2.76295400    3.95530300   -3.74926000
 H                  3.97832900    4.50797600   -2.58963500
 H                  4.47228000    3.62429200   -4.03207400
 C                  3.32131400    1.21762000   -3.53615700
 H                  2.43006900    1.42302000   -4.13599100
 H                  4.16602800    1.12547700   -4.22490700
 H                  3.17743100    0.26090600   -3.03290200
 H                 -0.16058800    0.17727100   -1.69298600
 H                  0.50973200   -0.22388900   -1.56734300
  86
TS4-5R_4_cis_diastereomer
 C                  4.39361100   -1.21523400   -0.75795000
 C                  3.12876600   -0.62386600   -0.87944900
 C                  2.73836600   -0.08958600   -2.11142200
 C                  3.59565400   -0.15172100   -3.21002400
 C                  4.84906800   -0.74570100   -3.08318200
 C                  5.24774000   -1.27690200   -1.85484000
 P                  1.93980200   -0.54520400    0.52144600
 C                  2.95103400    0.11831800    1.89935300
 C                  2.73023400   -0.29689800    3.21860500
 C                  3.40513800    0.31242900    4.27404200
 C                  4.30026800    1.35222500    4.02832900
 C                  4.51759100    1.77935500    2.71874300
 C                  3.84742100    1.16963700    1.66174900
 Co                -0.17376800    0.33548800    0.25719700
 P                 -0.96068200   -1.71121000    0.43921900
 C                  0.28012300   -2.63808400    1.48011300
 C                  1.69411300   -2.36601100    0.93460800
 C                 -2.57027700   -1.87882100    1.29485400
 C                 -2.86503500   -2.88854200    2.21776600
 C                 -4.11644900   -2.93389600    2.83093100
 C                 -5.08227300   -1.97801200    2.52096800
 C                 -4.79438400   -0.97049100    1.60013800
 C                 -3.54324500   -0.91510100    0.99259500
 C                 -1.08975100   -2.80417600   -1.03805700
 C                 -1.98992300   -3.87369900   -1.11050300
 C                 -1.99672200   -4.71176200   -2.22365200
 C                 -1.10013200   -4.49710700   -3.26955900
 C                 -0.20197600   -3.43309300   -3.20425600
 C                 -0.20262800   -2.58552200   -2.09931000
 H                  4.02756200    1.50572300    0.64691900
 H                  5.21157900    2.58817000    2.51858100
 H                  4.82253800    1.82744000    4.85080100
 H                  3.22851000   -0.02401000    5.28969400
 H                  2.02762300   -1.09449700    3.43129200
 H                  4.71306600   -1.61735300    0.19728200
 H                  6.22479000   -1.73618300   -1.75343600
 H                  5.51697500   -0.79347700   -3.93599200
 H                  3.28328000    0.26601300   -4.16050200
 H                  1.75723100    0.36358000   -2.19859800
 H                  0.07164100   -3.71028100    1.48972500
 H                  0.16737600   -2.24979200    2.49566400
 H                  2.46198800   -2.71278900    1.62910600
 H                  1.83526200   -2.89962200   -0.00810300
 H                 -2.69543700   -4.04660000   -0.30644200
 H                 -2.70526900   -5.53106300   -2.27453000
 H                 -1.10757500   -5.15111300   -4.13432700
 H                  0.49282500   -3.25359500   -4.01704800
 H                  0.47116300   -1.73895700   -2.06525000
 H                 -2.12471200   -3.64058700    2.46460100
 H                 -4.33602400   -3.71578100    3.54936800
 H                 -6.05472200   -2.01545600    2.99892400
 H                 -5.53952900   -0.22031800    1.36069700
 H                 -3.31522800   -0.11875200    0.28954900
 H                  1.71774800    2.40327800   -0.90268100
 H                 -0.22718500    0.30880700   -1.28130400
 C                 -0.02697300    2.58804200    0.35360400
 C                  0.84408400    3.05779800   -0.83550200
 C                  0.09344300    2.97616400   -2.17874600
 C                 -1.30545300    3.60881500   -2.12880200
 C                 -2.19334400    3.00687600   -1.01932900
 C                 -1.46280800    3.15118500    0.33191200
 H                  0.68785900    3.46675500   -2.95701900
 H                  0.45546500    3.00089500    1.24915200
 H                 -1.20722200    4.68580400   -1.96780100
 H                 -1.81214800    3.47082500   -3.08939300
 H                 -1.42934100    4.21807300    0.58270300
 H                 -2.05729300    2.66617200    1.11128700
 H                  0.00172900    1.92763400   -2.46924000
 C                 -3.60582700    3.65965800   -1.01325400
 O                 -2.45966800    1.62395400   -1.32098400
 H                 -3.98669900    3.49442200   -2.02908800
 H                 -1.61362300    1.13389900   -1.36169700
 C                  1.37114600    4.48562800   -0.58387100
 H                  2.00406800    4.82238600   -1.41142100
 H                  0.55678300    5.20756600   -0.47464600
 H                  1.96870000    4.52062700    0.33192300
 C                 -3.61255400    5.17299900   -0.74978900
 H                 -3.27795800    5.40464900    0.26559300
 H                 -2.98055400    5.72490400   -1.44824800
 H                 -4.62986100    5.56145400   -0.85234400
 C                 -4.57383000    2.95801800   -0.04677400
 H                 -4.27696600    3.10504300    0.99600600
 H                 -5.58163400    3.36846400   -0.16109500
 H                 -4.61389300    1.88713700   -0.24374400
 H                 -0.07635500    1.44152000    1.34618700
 H                 -0.29952000    0.55783900    1.86223800
86
5R_4_cis_diastereomer 
 C                 -4.72709700   -1.87313100    0.25474600
 C                 -3.80253900   -1.16596600   -0.51808700
 C                 -4.18694700   -0.66657200   -1.76257200
 C                 -5.48531500   -0.85767000   -2.22439300
 C                 -6.40315500   -1.55627500   -1.44796300
 C                 -6.02178200   -2.06681900   -0.20886300
 P                 -2.10255600   -0.81365900    0.06556300
 C                 -1.53637600   -2.42520400    0.73964000
 C                 -1.37591400   -2.69399000    2.09927900
 C                 -0.90974100   -3.93542800    2.52458300
 C                 -0.60120300   -4.92126000    1.59572600
 C                 -0.75021300   -4.65868600    0.23583700
 C                 -1.20643500   -3.41903700   -0.18888000
 Co                -0.72506200    0.28701900   -1.24885500
 P                 -0.37575500    1.67618300    0.41549100
 C                 -1.11588800    0.94729800    1.97042200
 C                 -2.42133600    0.25555500    1.56295000
 C                  1.30621200    2.22303200    0.88787600
 C                  1.91526900    1.90802600    2.10210400
 C                  3.23751900    2.27326200    2.34362700
 C                  3.95815400    2.96563300    1.37898100
 C                  3.35271900    3.29308600    0.16714000
 C                  2.04090600    2.91837000   -0.07880900
 C                 -1.31189500    3.25014400    0.27184500
 C                 -1.19948300    4.27226700    1.21806000
 C                 -1.95685400    5.42936800    1.09347100
 C                 -2.83559000    5.57662900    0.02223700
 C                 -2.94859300    4.56731400   -0.92688900
 C                 -2.18611400    3.41002800   -0.80385700
 H                 -1.29712600   -3.21072400   -1.24659900
 H                 -0.49989200   -5.41641200   -0.49390500
 H                 -0.23684000   -5.88432200    1.92630400
 H                 -0.78747300   -4.12759500    3.58199400
 H                 -1.60832200   -1.94422400    2.84126200
 H                 -4.43174100   -2.28265000    1.21186900
 H                 -6.73268300   -2.61852300    0.39151500
 H                 -7.41121800   -1.71100400   -1.80848300
 H                 -5.77515100   -0.47032600   -3.19175600
 H                 -3.45386800   -0.15138800   -2.36929400
 H                 -1.27597600    1.71011900    2.73111400
 H                 -0.41002200    0.21552000    2.36380100
 H                 -2.87833300   -0.29375600    2.38468400
 H                 -3.14955200    0.99416300    1.22427000
 H                 -0.50937600    4.16887500    2.04520800
 H                 -1.86072500    6.21818900    1.82737400
 H                 -3.42365100    6.47927800   -0.07431900
 H                 -3.62228100    4.68151000   -1.76512400
 H                 -2.25493100    2.63331200   -1.55428200
 H                  1.37670600    1.36776900    2.86624700
 H                  3.70077200    2.01172500    3.28528000
 H                  4.98639300    3.24447600    1.56447700
 H                  3.91079800    3.82392100   -0.59181300
 H                  1.58515400    3.14024700   -1.03429100
 H                  1.65051100   -3.20010700    1.33315800
 H                 -0.97488900   -0.60054100   -2.46161300
 C                  1.74665400   -1.42587300    0.14569800
 C                  2.41845300   -2.48589400    1.03119900
 C                  3.47152700   -3.24532100    0.20588000
 C                  4.47354000   -2.30310500   -0.47066200
 C                  3.77604700   -1.26634700   -1.37255100
 C                  2.73323600   -0.49454500   -0.56051200
 H                  4.00348300   -3.95821800    0.84099900
 H                  1.06155800   -0.83210200    0.75177900
 H                  5.06025500   -1.78567200    0.28843500
 H                  5.18556800   -2.87739800   -1.07243500
 H                  3.24698400    0.13735700    0.16265800
 H                  2.17314400    0.16369700   -1.22118300
 H                  2.95867600   -3.82165000   -0.56577100
 C                  4.79758000   -0.33311000   -2.08094700
 O                  3.02145900   -1.96616800   -2.38643400
 H                  5.39753700   -0.99791000   -2.71563000
 H                  3.63640700   -2.50039700   -2.89883800
 C                  3.00172200   -1.87096200    2.31025700
 H                  3.47848000   -2.63259000    2.93021500
 H                  3.74497500   -1.10287200    2.09558600
 H                  2.21360700   -1.40121000    2.90185800
 C                  5.76461100    0.38639900   -1.13093000
 H                  5.22576000    1.01629100   -0.42262600
 H                  6.38688800   -0.30577500   -0.56599000
 H                  6.43155500    1.03481900   -1.70162300
 C                  4.10240100    0.68196800   -2.99796800
 H                  3.61188100    1.46242700   -2.41591300
 H                  4.83096800    1.16442100   -3.65139700
 H                  3.34672400    0.19875600   -3.61293700
 H                  1.14309400   -1.92132800   -0.61386400
 H                  0.14135100    1.06466800   -2.23171300
  82
TS1R-1M
 C                 -1.36706800    1.61575400   -1.88855300
 C                 -1.87062800    0.32005300   -2.04534200
 C                 -2.72620400    0.03273100   -3.11757200
 C                 -3.06710200    1.03006600   -4.02574000
 C                 -2.55362300    2.31999600   -3.87297000
 C                 -1.70894500    2.61071700   -2.80482400
 P                 -1.28823700   -0.98355700   -0.88730300
 Co                 0.07901200   -0.27313800    0.73517500
 C                  0.23480800   -0.51327100    2.81329700
 C                 -1.10743900   -0.43389500    2.41743700
 C                 -1.84768800    0.88770600    2.47724200
 C                 -0.84141000    2.05596700    2.32668900
 C                  0.14122200    1.96929300    3.51650200
 C                  0.88749700    0.61461200    3.60215700
 O                 -0.12863800    1.91566300    1.10251900
 C                 -1.53409800    3.45184900    2.28300500
 C                 -2.22383400    3.87908100    3.58894500
 C                  0.88115600   -1.86882100    3.01785600
 C                 -2.77446400   -2.00823800   -0.57814900
 C                 -2.72225400   -3.40631200   -0.52239600
 C                 -3.84555700   -4.14034500   -0.14448800
 C                 -5.03042400   -3.48877800    0.19076800
 C                 -5.08793500   -2.09555100    0.14778100
 C                 -3.96890400   -1.36024800   -0.22990500
 C                 -0.19615000   -2.00172100   -2.01774500
 C                  1.08547600   -1.19524000   -2.28318300
 P                  1.71491500   -0.42417800   -0.68520400
 C                  3.01922800   -1.57363300   -0.08722600
 C                  3.99506000   -1.07366300    0.78608700
 C                  4.92629500   -1.92752500    1.36635500
 C                  4.88883300   -3.29647200    1.09430400
 C                  3.91757300   -3.80216500    0.23429000
 C                  2.98655800   -2.94599200   -0.35415700
 C                  2.65535100    1.02690100   -1.29381700
 C                  2.28100400    2.31004200   -0.87937200
 C                  2.96318300    3.42196900   -1.37567200
 C                  4.01374500    3.26146700   -2.27596800
 C                  4.39333600    1.98116700   -2.68358000
 C                  3.71751600    0.86799900   -2.19430300
 C                 -2.52199300    3.56984100    1.11381800
 H                 -0.74355500    1.84550100   -1.03082100
 H                 -1.31720100    3.61322200   -2.67508000
 H                 -2.81905400    3.09507300   -4.58340700
 H                 -3.73133000    0.80369100   -4.85246700
 H                 -3.13165400   -0.96647500   -3.23443600
 H                 -4.02118600   -0.27770900   -0.26205400
 H                 -6.00529300   -1.58056600    0.41009900
 H                 -5.90236100   -4.06127900    0.48566800
 H                 -3.79309400   -5.22297500   -0.11299100
 H                 -1.80960800   -3.93321800   -0.77393700
 H                  1.85441100   -1.80016500   -2.76801300
 H                  0.86460800   -0.34972100   -2.93860800
 H                 -0.71519300   -2.25323700   -2.94523000
 H                  0.03662000   -2.92975500   -1.48940200
 H                  4.02076900   -0.01261100    1.00859900
 H                  5.68030900   -1.52655100    2.03439700
 H                  5.61177100   -3.96228100    1.55150600
 H                  3.88229500   -4.86417600    0.01817300
 H                  2.23950000   -3.35980900   -1.02084200
 H                  4.02339600   -0.12625400   -2.50217700
 H                  5.21617400    1.85222500   -3.37797700
 H                  4.54100900    4.12902400   -2.65725500
 H                  2.67180300    4.41497600   -1.05163900
 H                  1.47083300    2.43484100   -0.16715900
 H                  0.93601500    0.29797500    4.65460200
 H                 -1.70841500   -1.33850300    2.34989600
 H                 -0.41311600    2.12115300    4.44589200
 H                  0.85867700    2.79123000    3.43173700
 H                 -2.40637000    0.98274800    3.41799000
 H                 -2.57589900    0.92787100    1.66324600
 H                  1.92720300    0.72005800    3.27942900
 H                 -0.71161300    4.15246100    2.09027900
 H                  1.94379400   -1.84522400    2.76174100
 H                  0.79749300   -2.18230600    4.06743800
 H                  0.40735900   -2.64017700    2.40282300
 H                 -3.01210700    3.17421800    3.87167700
 H                 -1.52683400    3.95913700    4.42532200
 H                 -2.69431500    4.85905700    3.46065300
 H                 -3.43541400    2.99727000    1.30496200
 H                 -2.81753800    4.61330800    0.96602900
 H                 -2.07778700    3.20065800    0.19153500
 H                  0.92779100    0.84067600    1.25811600
85
PPCo(TMS)2
 C                  0.00000000    0.00000000    0.00000000
 C                  0.00000000    0.00000000    1.40190802
 C                  1.22350754    0.00000000    2.08002635
 C                  2.42236949   -0.02242732    1.36907284
 C                  2.41349590   -0.03830286   -0.02344396
 C                  1.19783687   -0.02384576   -0.70700522
 P                 -1.61073292    0.11898830    2.27095293
 C                 -1.27161723   -0.44271176    3.98965759
 C                 -1.63437602    0.39717514    5.04718944
 C                 -1.44273816   -0.00560009    6.36822817
 C                 -0.88190198   -1.25032967    6.64208592
 C                 -0.50984134   -2.09276117    5.59258218
 C                 -0.70358542   -1.69252095    4.27405289
 Co                -2.84790228    1.98232927    2.14273793
 C                 -4.03838140    3.61602599    1.98966039
 Si                -4.57643454    4.37207956    3.61946967
 C                 -3.84441169    6.10892745    3.83934315
 P                 -4.54938402    0.59759751    1.68849150
 C                 -4.03397649   -1.16376097    2.05323232
 C                 -2.58422037   -1.32389111    1.58431103
 C                 -6.15324277    0.76336520    2.56259478
 C                 -6.19204571    0.49008172    3.93706186
 C                 -7.36845111    0.66253472    4.65925873
 C                 -8.52087953    1.11982250    4.02043800
 C                 -8.48645459    1.40865381    2.65851987
 C                 -7.30934280    1.23536871    1.93215076
 C                 -4.98343894    0.49827691   -0.09648664
 C                 -5.86810448   -0.46430123   -0.60281934
 C                 -6.12882251   -0.53009249   -1.96808317
 C                 -5.50856721    0.36359135   -2.84340430
 C                 -4.63192328    1.32543707   -2.34818895
 C                 -4.37258963    1.39371066   -0.97991174
 C                 -6.46359151    4.51265557    3.73011701
 C                 -4.01843098    3.36298986    5.13062722
 H                 -0.40060901   -2.34978846    3.46660694
 H                 -0.06788762   -3.06018952    5.80286599
 H                 -0.73071715   -1.56493402    7.66849836
 H                 -1.72995330    0.65576972    7.17763542
 H                 -2.05811746    1.37047172    4.83692202
 H                 -0.93623710    0.02661316   -0.54693665
 H                  1.18209318   -0.02333722   -1.79089548
 H                  3.34694118   -0.05113670   -0.57410356
 H                  3.36355022   -0.01900103    1.90692053
 H                  1.24353988    0.01764290    3.16256330
 H                 -4.70171834   -1.88223933    1.57564255
 H                 -4.10085595   -1.31111217    3.13409431
 H                 -2.15559793   -2.27817961    1.89383136
 H                 -2.53073752   -1.27031540    0.49402689
 H                 -6.36390344   -1.15580345    0.06932111
 H                 -6.81605876   -1.27647434   -2.35028933
 H                 -5.71271744    0.30962177   -3.90677835
 H                 -4.15006651    2.02556156   -3.02100597
 H                 -3.70121209    2.15066897   -0.59605168
 H                 -5.30076961    0.14848811    4.45216167
 H                 -7.38319042    0.44737065    5.72159277
 H                 -9.43601544    1.25968016    4.58406610
 H                 -9.37437528    1.77813401    2.15832677
 H                 -7.29371085    1.46857352    0.87481076
 H                 -6.77467441    4.98460828    4.66839203
 H                 -6.86045265    5.11076681    2.90338758
 H                 -6.93006514    3.52570245    3.67900964
 H                 -4.13084844    6.54697280    4.80161968
 H                 -2.75165032    6.08200234    3.79190262
 H                 -4.19061226    6.78034986    3.04675004
 H                 -4.44348160    3.76779674    6.05502643
 H                 -4.33571965    2.31975223    5.04783652
 H                 -2.92912088    3.38177878    5.22382984
 H                 -3.49239584    4.39186098    1.43888068
 H                 -4.94951005    3.42198532    1.40442479
 C                 -1.25585708    3.15939911    2.57800256
 Si                -0.48373999    4.03844662    1.11224720
 H                 -1.58055038    3.93378433    3.28388185
 C                 -1.25780749    3.53837039   -0.55027814
 C                 -0.69822954    5.91842817    1.25538609
 C                  1.37054825    3.66821485    0.97842074
 H                 -0.71164293    3.98126819   -1.38967877
 H                 -1.24496391    2.45273982   -0.68113052
 H                 -2.29608823    3.87649878   -0.60752669
 H                 -0.27483892    6.43846703    0.38924477
 H                 -1.75637503    6.18725154    1.32728058
 H                 -0.20132699    6.29947308    2.15358630
 H                  1.82629386    4.20827607    0.14146039
 H                  1.89480847    3.96004991    1.89422802
 H                  1.54308336    2.60024547    0.82367780
 H                 -0.45116712    2.61029218    3.08913901
  87
PPCo(TMS)2_H2_TS  
 C                 -2.42949900   -2.02505600    1.89767400
 C                 -2.87837200   -1.28159100    0.79626600
 C                 -4.19643900   -0.80636900    0.80750800
 C                 -5.03817900   -1.06737800    1.88634600
 C                 -4.58151900   -1.80922300    2.97333400
 C                 -3.27368600   -2.29083000    2.97180700
 P                 -1.67671200   -0.78837000   -0.51692700
 C                 -2.77162800   -0.53027300   -1.98383700
 C                 -2.69397500    0.65718300   -2.71656500
 C                 -3.51100800    0.86135600   -3.82854800
 C                 -4.41611600   -0.12083200   -4.22019100
 C                 -4.50778600   -1.30838300   -3.49241700
 C                 -3.69364000   -1.50985000   -2.38285600
 Co                 0.34152800    0.75028500   -0.22707600
 C                  1.47231600    1.31172900    1.39571000
 Si                 2.83281500    2.55026800    0.99723000
 C                  2.42369800    4.26008600    1.71899400
 P                  1.47245600   -1.08352800   -0.54586800
 C                  0.47585500   -2.22418300   -1.62893900
 C                 -0.88486300   -2.43859800   -0.95488400
 C                  3.08409600   -0.89846800   -1.39520800
 C                  3.10234700   -0.56916900   -2.75686900
 C                  4.30645300   -0.29819100   -3.39915900
 C                  5.50495600   -0.33495900   -2.68660200
 C                  5.49268000   -0.64819000   -1.32944300
 C                  4.28951800   -0.93016800   -0.68580600
 C                  1.80014400   -2.22305600    0.86513700
 C                  2.57227700   -3.38198300    0.70504600
 C                  2.70353500   -4.29199600    1.75003200
 C                  2.05808300   -4.05961500    2.96547400
 C                  1.28568500   -2.91274100    3.13167900
 C                  1.15844900   -1.99798600    2.08680500
 C                  4.47074600    1.99432600    1.78041300
 C                  3.16337100    2.77949500   -0.85631500
 H                 -3.79070500   -2.42568700   -1.81035600
 H                 -5.21686600   -2.07404000   -3.78675600
 H                 -5.05150400    0.03718900   -5.08430700
 H                 -3.43908200    1.78963000   -4.38381600
 H                 -1.99932900    1.42869000   -2.41682200
 H                 -1.41359600   -2.39620000    1.93137100
 H                 -2.90520900   -2.87171300    3.81008500
 H                 -5.23740800   -2.01045400    3.81257000
 H                 -6.05409200   -0.68856600    1.87382100
 H                 -4.57571600   -0.23255000   -0.02774900
 H                  0.99914500   -3.17162000   -1.77606600
 H                  0.35525400   -1.73756700   -2.59903800
 H                 -1.55509400   -3.01312600   -1.59508100
 H                 -0.75410500   -3.00146500   -0.02939500
 H                  3.07899300   -3.57029900   -0.23501400
 H                  3.30720700   -5.18252500    1.61605200
 H                  2.16055300   -4.76943600    3.77847800
 H                  0.78306200   -2.72426500    4.07365000
 H                  0.56502200   -1.10114200    2.21387200
 H                  2.17478700   -0.49745500   -3.31290800
 H                  4.30794800   -0.04547800   -4.45334500
 H                  6.44116400   -0.11262200   -3.18556900
 H                  6.41876300   -0.66740600   -0.76630800
 H                  4.29043100   -1.16951700    0.37032400
 H                  5.26571600    2.72609100    1.60138300
 H                  4.36267400    1.86760900    2.86228700
 H                  4.79742800    1.03853500    1.36134000
 H                  3.24031200    4.96884900    1.54393100
 H                  1.51645300    4.68396400    1.27870300
 H                  2.26308900    4.19247700    2.80004000
 H                  3.98293300    3.48678600   -1.02253900
 H                  3.43620200    1.83012600   -1.32259300
 H                  2.27853300    3.15835100   -1.37578800
 H                  0.80734300    1.77858300    2.12893500
 H                  1.96727800    0.48346900    1.91228700
 C                 -0.58222900    2.74444600   -0.25767100
 Si                -1.96406600    2.95006900    1.01219400
 H                  0.26189900    3.37831400    0.01138800
 C                 -1.92608500    1.79108000    2.50132300
 C                 -1.87841300    4.72348800    1.67729000
 C                 -3.62193200    2.74806300    0.12220800
 H                 -1.08584700    2.01699200    3.16227000
 H                 -2.84928800    1.90865600    3.07866100
 H                 -1.84876900    0.74542100    2.20419900
 H                 -2.70485200    4.93001200    2.36573400
 H                 -0.94173400    4.88965600    2.21865800
 H                 -1.92747800    5.45413200    0.86377600
 H                 -3.68601300    1.79548200   -0.40493600
 H                 -4.45713600    2.79800700    0.82745900
 H                 -3.75740500    3.54251000   -0.61894900
 H                 -1.00230200    3.21629100   -1.15951200
 H                 -0.16791900    1.75558200   -1.30861600
 H                  0.16630000    0.90478600   -1.83119200
114
PPCo(TMS)2_Substrate_OH_TS
 C                 -3.28408800   -1.55812700   -2.16711300
 C                 -3.35287700   -0.53998400   -1.20858300
 C                 -4.52822200   -0.39216700   -0.46076900
 C                 -5.60595900   -1.25014700   -0.66224100
 C                 -5.52778900   -2.26253500   -1.61714500
 C                 -4.36543000   -2.41116600   -2.37058600
 P                 -1.92124900    0.57099700   -0.91190900
 C                 -2.74532300    2.17837200   -0.52760100
 C                 -2.64663400    2.71298600    0.76105600
 C                 -3.24271600    3.93469500    1.07046000
 C                 -3.94220200    4.63662700    0.09233500
 C                 -4.05441100    4.10697100   -1.19377300
 C                 -3.46651100    2.88322800   -1.50007800
 Co                -0.27595200    0.07138100    0.46004700
 C                  1.27152500   -0.43934000    2.02864400
 Si                 1.59008900    1.09121000    3.08992600
 C                  1.90092800    0.44972300    4.84473400
 P                  1.04417100    1.42640800   -1.02750000
 C                 -0.06995400    1.84945500   -2.47746700
 C                 -1.22032700    0.85083900   -2.60434200
 C                  1.58082300    3.14079700   -0.58225200
 C                  0.61940500    3.99506700   -0.02662600
 C                  0.94619600    5.29785100    0.33450900
 C                  2.24438500    5.77017800    0.14465800
 C                  3.20430900    4.93352800   -0.41952800
 C                  2.87665600    3.62807600   -0.78458300
 C                  2.58290700    0.70973600   -1.72486400
 C                  2.86784700    0.61359000   -3.08830000
 C                  4.09510500    0.10907700   -3.52068500
 C                  5.05917100   -0.27772100   -2.59416800
 C                  4.78267100   -0.17993200   -1.23048400
 C                  3.54798800    0.28940800   -0.80124900
 C                  3.15455300    1.99169400    2.53554400
 C                  0.19220300    2.35719700    3.19498500
 H                 -3.57749400    2.48077700   -2.50000800
 H                 -4.60338900    4.64587000   -1.95758400
 H                 -4.40197700    5.58937900    0.32891300
 H                 -3.15307700    4.33507900    2.07377700
 H                 -2.10111300    2.17411300    1.52310500
 H                 -2.38989500   -1.69987600   -2.75826200
 H                 -4.29397900   -3.19674600   -3.11399100
 H                 -6.36666700   -2.93119600   -1.77189900
 H                 -6.50646200   -1.12642500   -0.07167600
 H                 -4.60951700    0.40005800    0.27313300
 H                  0.49862300    1.93388900   -3.40318400
 H                 -0.46506600    2.84325200   -2.26100800
 H                 -1.98229000    1.19178300   -3.30731000
 H                 -0.85606500   -0.11465400   -2.94742100
 H                  2.14322200    0.91805000   -3.83230100
 H                  4.29564200    0.02695200   -4.58299500
 H                  6.01550200   -0.66163400   -2.93073500
 H                  5.51763100   -0.49620000   -0.50006500
 H                  3.32802200    0.32354800    0.25562500
 H                 -0.39434200    3.64487000    0.12130300
 H                  0.18718700    5.93949200    0.76785200
 H                  2.50382400    6.78290400    0.43148400
 H                  4.21449000    5.29407200   -0.57803400
 H                  3.63647500    2.99104900   -1.21838700
 H                  3.41449500    2.76650100    3.26396600
 H                  4.00253000    1.30274100    2.46732900
 H                  3.03352900    2.47988300    1.56854100
 H                  2.14185100    1.26683400    5.53263200
 H                  1.01951100   -0.06964000    5.23406800
 H                  2.73501600   -0.25900500    4.85822200
 H                 -0.71051900    1.93410800    3.64205800
 H                  0.51101900    3.20430500    3.81089800
 H                 -0.06171500    2.74433300    2.20844000
 H                  0.76715400   -1.14034300    2.69600500
 H                  2.30953400   -0.80489600    1.96109600
 C                 -1.70508500   -0.46820800    1.80830300
 Si                -2.28494400   -2.18476900    2.29360200
 H                 -1.34075300   -0.01800100    2.74281400
 C                 -2.72203900   -3.32651700    0.85195800
 C                 -1.06914600   -3.06430500    3.45014500
 C                 -3.89153200   -1.97842300    3.29197600
 H                 -2.84405200   -4.35382200    1.21145000
 H                 -3.66303800   -3.01941500    0.39208400
 H                 -1.96236000   -3.33117800    0.07159400
 H                 -0.82811900   -2.43003300    4.30944300
 H                 -1.52137400   -3.98513200    3.83380200
 H                 -0.13257200   -3.33437300    2.96308000
 H                 -4.66433400   -1.50029400    2.68129800
 H                 -4.28073700   -2.94626400    3.62653500
 H                 -3.73268800   -1.35618500    4.17878700
 H                 -2.65299000    0.05021100    1.61026600
 C                  3.66692600   -3.19848000   -0.38107000
 C                  3.44660500   -3.50029700    0.89941300
 C                  2.05012300   -3.73594000    1.41192600
 C                  1.00135900   -3.86933700    0.30253000
 C                  1.17151700   -2.84335700   -0.83970800
 C                  2.59475900   -3.04243500   -1.42364100
 H                  2.04115500   -4.64490200    2.02861200
 H                  4.68946900   -3.03349700   -0.71461200
 H                  1.08959400   -4.87511700   -0.11935100
 H                 -0.00071500   -3.78777600    0.72385700
 H                  2.61061100   -3.91847500   -2.08906000
 H                  2.83072700   -2.17801600   -2.04614900
 H                  1.79194200   -2.92559500    2.09632600
 C                  0.08510000   -3.05685900   -1.94672900
 O                  1.04842500   -1.50922600   -0.39768100
 H                 -0.80225900   -2.58270700   -1.51634700
 H                  1.15683300   -0.99429700    0.85349700
 C                  4.54958100   -3.58865500    1.91990400
 H                  4.59174300   -4.58596800    2.37437600
 H                  5.52770500   -3.36970100    1.48414200
 H                  4.37543600   -2.88133000    2.74075300
 C                 -0.27425700   -4.51092700   -2.28231700
 H                 -0.72250800   -5.03330800   -1.43573700
 H                 -0.99763600   -4.53950900   -3.10420800
 H                  0.60679500   -5.07655700   -2.60375800
 C                  0.44707600   -2.30937900   -3.23738800
 H                 -0.42296900   -2.21406400   -3.89681300
 H                  0.83652600   -1.31677900   -3.01430300
 H                  1.21500400   -2.84502900   -3.80276200
  70
PPCo(H)(TMS)
 C                  3.24684800   -0.28379400    2.09080900
 C                  2.89789800    0.42348800    0.93483600
 C                  3.90280600    0.76533800    0.01876600
 C                  5.22579600    0.40560600    0.25460400
 C                  5.56517500   -0.29997500    1.40902300
 C                  4.57383400   -0.63971500    2.32655500
 P                  1.16168800    0.80513700    0.49224700
 C                  1.20170500    2.61653400    0.16810400
 C                  0.57400200    3.10792500   -0.98111000
 C                  0.54383500    4.47811400   -1.23900000
 C                  1.14667000    5.36584700   -0.35103300
 C                  1.78726400    4.88222500    0.79132000
 C                  1.81709600    3.51503500    1.04866200
 Co                -0.03364900   -0.32460100   -1.02729100
 P                 -1.77323800    0.01423200    0.30422700
 C                 -1.25383300    1.03726200    1.78907500
 C                  0.21590800    0.72504100    2.09953400
 C                 -3.27239000    0.88309300   -0.30570300
 C                 -3.15397400    2.22637600   -0.68985500
 C                 -4.24559800    2.90751000   -1.21964500
 C                 -5.46630400    2.25307400   -1.38507100
 C                 -5.58647500    0.91432900   -1.01975700
 C                 -4.49646600    0.23057600   -0.48323600
 C                 -2.39867600   -1.54917700    1.04758300
 C                 -3.18820900   -1.57981500    2.20474700
 C                 -3.62706800   -2.79409300    2.72504000
 C                 -3.28622200   -3.99094400    2.09321300
 C                 -2.51143900   -3.96859800    0.93601100
 C                 -2.06993500   -2.75392100    0.41514300
 H                  2.32943000    3.14282400    1.92920400
 H                  2.26622000    5.57133000    1.47776700
 H                  1.12597400    6.43123600   -0.55050400
 H                  0.05603200    4.84727000   -2.13391000
 H                  0.11751800    2.41736600   -1.68231800
 H                  2.49143600   -0.56949400    2.81185300
 H                  4.82997800   -1.18695400    3.22675400
 H                  6.59562500   -0.58287700    1.59097800
 H                  5.99134800    0.67409700   -0.46439300
 H                  3.64879800    1.31786100   -0.87828300
 H                 -1.89316600    0.85662400    2.65369000
 H                 -1.36611600    2.08748000    1.50978500
 H                  0.63016500    1.40629200    2.84572300
 H                  0.30610300   -0.29854400    2.47401300
 H                 -3.47664000   -0.65822700    2.69678700
 H                 -4.23766800   -2.80707700    3.62091800
 H                 -3.62814700   -4.93547500    2.50115900
 H                 -2.24661100   -4.89355300    0.43674300
 H                 -1.48030400   -2.72675800   -0.49273700
 H                 -2.20571500    2.74305700   -0.58629500
 H                 -4.14138400    3.94724300   -1.50906600
 H                 -6.31559700    2.78259900   -1.80153600
 H                 -6.53014300    0.39706900   -1.15227400
 H                 -4.60074200   -0.81104800   -0.20514900
 C                  1.47131200   -0.88961600   -2.22372400
 Si                 1.87976400   -2.66603400   -1.82221600
 H                  1.20808100   -0.83488000   -3.28798800
 C                  1.78473600   -2.98665000    0.05032700
 C                  0.67180700   -3.85224200   -2.67283400
 C                  3.64192400   -3.14928700   -2.34333200
 H                  1.95975000   -4.04311600    0.27995500
 H                  2.54044400   -2.39772900    0.57581000
 H                  0.80869900   -2.71796000    0.46771700
 H                  0.86774300   -4.89242600   -2.39192100
 H                 -0.36140600   -3.61259000   -2.40814600
 H                  0.75523700   -3.77747500   -3.76193700
 H                  3.86984800   -4.18817500   -2.08008800
 H                  3.77950700   -3.03647000   -3.42350700
 H                  4.37520700   -2.50714000   -1.84418300
 H                  2.37990800   -0.28771400   -2.08586300
 H                 -0.95649200   -1.05577900   -1.99231500
72
PPCo(H)(TMS)_H2_TS
 P                 -1.72098400   -0.32407700   -0.43258300
 C                 -1.20344600    0.02506800   -2.20982300
 C                 -2.60184300    1.21185500    0.08678800
 C                  0.17478500   -0.60834500   -2.45796100
 H                 -1.94900900   -0.35654500   -2.90822400
 H                 -1.13572400    1.10704500   -2.33568200
 C                 -3.07752900   -1.55914100   -0.61007600
 Co                -0.00953200   -0.90649500    0.72373800
 C                 -2.64400300    1.49790000    1.45727400
 C                 -3.19892300    2.10547500   -0.81124400
 P                  1.24276200   -0.18548800   -0.98879200
 H                  0.08611100   -1.69561900   -2.47781100
 H                  0.61776500   -0.26128200   -3.39396400
 C                 -4.22576100   -1.27584200   -1.36022300
 C                 -2.95219600   -2.80566100    0.00779700
 H                 -1.02606900   -1.15259000    1.83469600
 C                 -3.27176300    2.65143100    1.92023600
 H                 -2.17424000    0.81041600    2.15135500
 C                 -3.82273400    3.26176500   -0.34661200
 H                 -3.17804600    1.91380200   -1.87757800
 C                  1.56599000    1.60112200   -1.32251400
 C                  2.85846900   -0.99786500   -1.24549500
 C                 -5.22870700   -2.23131800   -1.49769700
 H                 -4.34939000   -0.30625400   -1.82951900
 C                 -3.95913300   -3.76007400   -0.12874200
 H                 -2.06327400   -3.01257900    0.59074100
 C                 -3.85995500    3.53780200    1.01930100
 H                 -3.29440400    2.86017400    2.98385100
 H                 -4.27792500    3.94715000   -1.05281900
 C                  2.55404300    2.03918900   -2.21463900
 C                  0.71926400    2.54718700   -0.73286200
 C                  3.98488900   -0.48143400   -0.58901600
 C                  2.97176700   -2.20786400   -1.93848600
 C                 -5.09598500   -3.47656000   -0.88224000
 H                 -6.11466600   -2.00327000   -2.07979900
 H                 -3.85372200   -4.72430400    0.35585300
 H                 -4.34272100    4.43959400    1.37846700
 C                  2.69714900    3.39484700   -2.49829600
 H                  3.21671500    1.32044200   -2.68244500
 C                  0.85482300    3.90256200   -1.02643200
 H                 -0.04864500    2.22762000   -0.03986900
 C                  5.20396400   -1.14982900   -0.64566600
 H                  3.90770700    0.44841800   -0.03674600
 C                  4.19488100   -2.87423000   -1.99496100
 H                  2.11055000   -2.64039000   -2.43194100
 H                 -5.87869800   -4.21957700   -0.98748600
 C                  1.84723700    4.32942300   -1.90576500
 H                  3.47040600    3.72172600   -3.18462500
 H                  0.18890900    4.62027900   -0.56111700
 C                  5.31281800   -2.34780800   -1.35165600
 H                  6.06723700   -0.73781700   -0.13535100
 H                  4.27137700   -3.80825300   -2.54018400
 H                  1.96035000    5.38442000   -2.12861400
 H                  6.26193000   -2.86969400   -1.39483200
 C                  1.54867000   -1.55225000    2.02872700
 Si                 1.57900500   -0.16155300    3.29914900
 H                  1.42286600   -2.45776600    2.63523600
 H                  2.53139900   -1.61962200    1.55027200
 C                  0.28639000   -0.46894000    4.63900500
 C                  1.28424900    1.55047300    2.55687400
 C                  3.29577500   -0.13588200    4.10659000
 H                  0.48662200   -1.40440000    5.17104700
 H                  0.28001600    0.34074300    5.37591000
 H                 -0.70932000   -0.54302500    4.19565800
 H                  0.24540600    1.67490200    2.24050300
 H                  1.50240900    2.32745700    3.29717400
 H                  1.91718300    1.72732200    1.68404900
 H                  4.07257000    0.07560800    3.36448600
 H                  3.35957500    0.62957900    4.88720900
 H                  3.52757400   -1.10335100    4.56282600
 H                  0.80412100   -2.19373200    1.00064900
 H                  0.13257500   -2.42437800    0.09712100
  99
PPCo(H)(TMS)_Substrate_OH_TS
 C                 -2.30664200    2.40562700    1.36065500
 C                 -1.75525400    2.81620900    0.14311800
 C                 -2.22467200    3.99398300   -0.45387900
 C                 -3.23748600    4.73326500    0.14815900
 C                 -3.78571600    4.31137300    1.36168400
 C                 -3.31672200    3.15001400    1.96889300
 P                 -0.42534000    1.80234100   -0.63642400
 C                  0.89276000    3.05156800   -0.88863100
 C                  1.52561900    3.53171800    0.26669200
 C                  2.58273700    4.42938400    0.16951200
 C                  3.02677200    4.85350000   -1.08367000
 C                  2.40172800    4.38269400   -2.23555400
 C                  1.33645200    3.48748800   -2.14070000
 Co                -0.22548200   -0.19230500    0.38199100
 P                 -1.85110800   -0.85543500   -0.84580400
 C                 -2.23277400    0.37668300   -2.22098800
 C                 -1.11706500    1.43367400   -2.32647400
 C                 -1.62236100   -2.47197800   -1.68143100
 C                 -0.47400600   -3.22050500   -1.40275000
 C                 -0.29273900   -4.45956500   -2.01561400
 C                 -1.24912700   -4.95428400   -2.89961400
 C                 -2.39486200   -4.20729300   -3.17931800
 C                 -2.58218500   -2.96957800   -2.57149000
 C                 -3.44080200   -1.06383300    0.06084000
 C                 -4.32132700    0.00411400    0.26327200
 C                 -5.46189300   -0.15938200    1.04787100
 C                 -5.73140100   -1.38791300    1.64526600
 C                 -4.85144900   -2.45419800    1.45786200
 C                 -3.71251900   -2.29365000    0.67520600
 H                  0.86822100    3.12683900   -3.04840500
 H                  2.74320100    4.70824800   -3.21166400
 H                  3.85778700    5.54524000   -1.16031500
 H                  3.06745300    4.78983100    1.06962200
 H                  1.19581400    3.18788600    1.24133700
 H                 -1.96331900    1.49174300    1.83194900
 H                 -3.73827200    2.81512500    2.90946400
 H                 -4.57251100    4.89083100    1.83119300
 H                 -3.59558800    5.64165900   -0.32303200
 H                 -1.78797300    4.34113800   -1.38407500
 H                 -3.18550000    0.85837500   -2.00212100
 H                 -2.34506600   -0.16062900   -3.16333200
 H                 -0.28571800    1.04222700   -2.91254500
 H                 -1.48148800    2.34098000   -2.81278300
 H                 -4.12000700    0.97678300   -0.16581500
 H                 -6.13314100    0.67918900    1.19493600
 H                 -6.61769100   -1.51421100    2.25658200
 H                 -5.05038800   -3.41244500    1.92424300
 H                 -3.03019500   -3.12437300    0.54042700
 H                  0.28296000   -2.80753300   -0.74474000
 H                  0.60182300   -5.03417100   -1.80325900
 H                 -1.10469700   -5.91940100   -3.37249500
 H                 -3.14176800   -4.59114400   -3.86512500
 H                 -3.48266900   -2.40058700   -2.77787400
 C                  1.12918400    0.14320400    2.04810900
 Si                 1.16209500   -1.07504600    3.47615200
 H                  1.98351100    0.82493900    2.04792800
 C                 -0.54389100   -1.02715400    4.30230200
 C                  1.47860100   -2.85678400    2.94195500
 C                  2.47965100   -0.57763400    4.74348500
 H                 -0.61542900   -1.73288700    5.13587700
 H                 -0.76683300   -0.02656000    4.68780400
 H                 -1.31826000   -1.28819700    3.57341900
 H                  0.78122200   -3.13623600    2.14848400
 H                  2.49134900   -2.98771600    2.55879800
 H                  1.34242200   -3.54360700    3.78405400
 H                  3.46709000   -0.55559600    4.27298000
 H                  2.27871500    0.41986900    5.14762500
 H                  2.52169700   -1.27933300    5.58288200
 H                  0.27239000    0.80795900    2.25366200
 H                 -0.54674100   -1.53392900    0.98612500
 C                  4.35825600   -0.13207000    0.98008800
 C                  4.60127300   -1.43223700    1.16633100
 C                  4.12111800   -2.46244300    0.17115900
 C                  3.76698700   -1.85729600   -1.18868100
 C                  2.85254700   -0.62507500   -1.02019600
 C                  3.63900900    0.43737000   -0.21387200
 H                  4.88328400   -3.24286100    0.05202800
 H                  4.71093700    0.58271600    1.72205200
 H                  4.68815100   -1.56515400   -1.70554400
 H                  3.26559600   -2.60826100   -1.80507600
 H                  4.37471300    0.94027100   -0.85050600
 H                  2.93992800    1.21946700    0.09371200
 H                  3.23209200   -2.95466500    0.57942300
 C                  2.41907700   -0.02692800   -2.39562500
 O                  1.70946200   -1.03899500   -0.28808800
 H                  1.85565000    0.87250800   -2.13321400
 H                  1.48537800   -0.47793700    0.87387800
 C                  1.48076800   -0.95358600   -3.17481900
 H                  1.12793000   -0.46334400   -4.08898900
 H                  1.98493800   -1.87518300   -3.47884400
 H                  0.61811600   -1.23358500   -2.57904100
 C                  3.56922000    0.41381800   -3.31590700
 H                  3.16491800    0.90386500   -4.20757100
 H                  4.24779600    1.12269800   -2.83865000
 H                  4.15806600   -0.44299200   -3.65633400
 C                  5.33928700   -1.95462100    2.36975600
 H                  6.24977200   -2.48669400    2.06855700
 H                  5.62430200   -1.15206100    3.05439100
 H                  4.72884000   -2.67390400    2.92813400
55
PPCo(H)(H)
 C                  2.91173400   -2.21930700   -0.91370000
 C                  2.88651800   -1.19341500    0.03545200
 C                  3.88677600   -1.13098600    1.01359600
 C                  4.89384800   -2.09091200    1.04503900
 C                  4.90932400   -3.11908600    0.10062300
 C                  3.91981100   -3.18179600   -0.87816900
 P                  1.49826800    0.00401300   -0.01646200
 C                  2.33027500    1.63172100    0.17971300
 C                  3.17054500    2.04489800   -0.86491800
 C                  3.81013000    3.27836600   -0.81018000
 C                  3.61171000    4.12301700    0.28303900
 C                  2.77553200    3.72322100    1.32190700
 C                  2.13872800    2.48253300    1.27338000
 Co                -0.01066600   -0.10587100   -1.61435500
 P                 -1.55548300    0.02236100   -0.04038500
 C                 -0.73585700    0.36402600    1.61462500
 C                  0.64079400   -0.31231100    1.61375000
 C                 -2.92672100    1.24290000   -0.08047400
 C                 -2.59006100    2.60358400   -0.04229200
 C                 -3.57951500    3.57866100   -0.11888300
 C                 -4.91816000    3.20774200   -0.24734600
 C                 -5.25820600    1.85833300   -0.30502800
 C                 -4.26909100    0.87896800   -0.22408400
 C                 -2.35019000   -1.61327300    0.23638000
 C                 -3.11935400   -1.90243300    1.37109900
 C                 -3.67076800   -3.16879200    1.54252700
 C                 -3.45772700   -4.16003200    0.58318900
 C                 -2.69680300   -3.87952200   -0.54915400
 C                 -2.14553600   -2.61143900   -0.72321000
 H                  1.50126100    2.19015400    2.09834200
 H                  2.61840900    4.37365600    2.17513000
 H                  4.10643100    5.08675100    0.32283100
 H                  4.46079500    3.58298600   -1.62203600
 H                  3.32026600    1.39350400   -1.71913100
 H                  2.14996900   -2.23748700   -1.68525300
 H                  3.93541700   -3.97286300   -1.61932500
 H                  5.69642300   -3.86441800    0.12501200
 H                  5.66893300   -2.03667700    1.80136700
 H                  3.88600500   -0.32543000    1.74014100
 H                 -1.35458100    0.02041000    2.44510600
 H                 -0.64153700    1.44885200    1.69878600
 H                  1.25476800   -0.02038500    2.46868400
 H                  0.52242000   -1.39943000    1.65135800
 H                 -3.30209600   -1.13534800    2.11530300
 H                 -4.26780300   -3.38279100    2.42190100
 H                 -3.88729600   -5.14618900    0.71879700
 H                 -2.53209400   -4.64447100   -1.29926700
 H                 -1.56677700   -2.38135000   -1.61091000
 H                 -1.55033100    2.90573000    0.03547900
 H                 -3.30566200    4.62717500   -0.08591300
 H                 -5.68921600    3.96711700   -0.31015600
 H                 -6.29569000    1.56331900   -0.41555000
 H                 -4.54485800   -0.16700200   -0.27620300
 H                 -1.04027400   -0.23020500   -2.73959500
 H                  0.99689700   -0.36070400   -2.73588400
  97
PPCo(TMS)(Substrate_OH)
 C                 -2.57102900    2.55509200    0.71613200
 C                 -1.56302300    3.11325800   -0.07606300
 C                 -1.66126400    4.45296100   -0.47068400
 C                 -2.75953400    5.21699700   -0.08491800
 C                 -3.76759700    4.65049800    0.69691700
 C                 -3.67168100    3.31952800    1.09838000
 P                 -0.19077000    2.02867400   -0.63737900
 C                  1.26193800    3.13663200   -0.72492600
 C                  1.77872700    3.61259000    0.48896400
 C                  2.95204100    4.35778300    0.50867500
 C                  3.62658800    4.63321700   -0.68184000
 C                  3.11510400    4.16953100   -1.89105900
 C                  1.93591300    3.42540600   -1.91547900
 Co                 0.28291900    0.12652400    0.26935500
 P                 -1.36810700   -0.77699200   -1.21297300
 C                 -1.81243900    0.63365900   -2.37000000
 C                 -0.66638500    1.65585000   -2.39595500
 C                 -0.87743200   -2.13929500   -2.34731500
 C                  0.32441100   -2.80919600   -2.09407400
 C                  0.71329300   -3.86892500   -2.91532000
 C                 -0.08908700   -4.26309100   -3.98265300
 C                 -1.29384500   -3.60081500   -4.23193900
 C                 -1.68958900   -2.54694400   -3.41519900
 C                 -2.99019800   -1.37671900   -0.57510900
 C                 -4.06605500   -0.51691700   -0.32051800
 C                 -5.23471900   -0.99577100    0.26882900
 C                 -5.34456500   -2.33773700    0.62363500
 C                 -4.27879500   -3.20198500    0.37638800
 C                 -3.11463900   -2.72823700   -0.22021400
 H                  1.55857700    3.06694500   -2.86445400
 H                  3.63443600    4.38191000   -2.81866400
 H                  4.54751700    5.20464100   -0.66481000
 H                  3.34640200    4.71583300    1.45281100
 H                  1.26977100    3.37852200    1.41725000
 H                 -2.48073300    1.52892400    1.04747000
 H                 -4.44454600    2.87586000    1.71588700
 H                 -4.61996400    5.24883600    0.99835200
 H                 -2.82847400    6.25480500   -0.39109500
 H                 -0.87431800    4.89940900   -1.06876900
 H                 -2.72186800    1.11236500   -2.00497600
 H                 -2.01812400    0.24905800   -3.36948400
 H                  0.21196600    1.22090700   -2.87888200
 H                 -0.94861300    2.56450500   -2.93278500
 H                 -4.00608500    0.53462300   -0.56770400
 H                 -6.05666100   -0.31352700    0.45477300
 H                 -6.25117500   -2.70754700    1.08848700
 H                 -4.35272400   -4.24923000    0.64683600
 H                 -2.29898200   -3.41432400   -0.41569800
 H                  0.94543000   -2.47632500   -1.26559700
 H                  1.64733800   -4.38336500   -2.71695400
 H                  0.21656800   -5.08605600   -4.61943400
 H                 -1.92495200   -3.91197900   -5.05706300
 H                 -2.63883500   -2.05409100   -3.59702000
 C                  0.02725300    0.76394700    2.14510000
 Si                -0.80137700   -0.58982000    3.15235000
 H                  1.05127700    0.90120800    2.51544400
 C                 -2.67171700   -0.30136400    3.21337300
 C                 -0.47875200   -2.30678500    2.43293900
 C                 -0.12347900   -0.56847700    4.92495400
 H                 -3.15373000   -1.01826600    3.88581800
 H                 -2.91215000    0.70596600    3.56831300
 H                 -3.11891600   -0.43247900    2.22515600
 H                 -1.13016100   -2.49772900    1.57760600
 H                  0.55225000   -2.37235300    2.08371200
 H                 -0.66033600   -3.08849500    3.17748700
 H                  0.94970500   -0.78388100    4.91626900
 H                 -0.26776200    0.40830500    5.39707100
 H                 -0.61321700   -1.32390800    5.54882700
 H                 -0.48698600    1.71776800    2.30122100
 C                  3.25845000   -1.45531600    2.60618700
 C                  3.13401100   -2.76378000    2.37126600
 C                  3.15453100   -3.31237400    0.96385700
 C                  3.69937300   -2.31501800   -0.06439800
 C                  3.04479100   -0.93176300    0.12831400
 C                  3.43890800   -0.41822100    1.53184800
 H                  3.74213700   -4.23897800    0.94002000
 H                  3.22166800   -1.09724700    3.63365700
 H                  4.78515400   -2.22977900    0.05063700
 H                  3.50414700   -2.67971100   -1.07707700
 H                  4.47766800   -0.06761300    1.54172200
 H                  2.82520600    0.46043600    1.74818500
 H                  2.12892200   -3.59233600    0.69299300
 C                  3.48331300    0.10838200   -0.95579100
 O                  1.64771900   -1.11729100    0.05568500
 H                  3.04781200    1.05809000   -0.62146300
 C                  2.89002200   -0.19838300   -2.33661300
 H                  3.08104900    0.63165100   -3.02390300
 H                  3.33312600   -1.09881500   -2.77337200
 H                  1.81489100   -0.35847300   -2.27405300
 C                  5.00075700    0.31044600   -1.08755700
 H                  5.20922500    1.12863400   -1.78382300
 H                  5.47659900    0.56275300   -0.13791900
 H                  5.48822100   -0.58715900   -1.48033000
 C                  2.89443200   -3.76462200    3.46853200
 H                  3.67691900   -4.53265400    3.48446900
 H                  2.85629700   -3.29010300    4.45198500
 H                  1.94271900   -4.28534600    3.30716800
109
PPCo(Substrate_OH)(Substrate_OH)
 Co                 0.22758400   -0.20197200   -0.24716600
 C                 -3.86626300   -2.03612000   -2.81152800
 P                 -0.54380600    0.47863700    1.84054600
 C                 -3.44281200   -2.04854400   -1.54569800
 C                 -4.91737500   -2.98242200   -3.32413300
 C                 -3.31828700   -1.04528900   -3.81012000
 P                  1.91371300    1.31868300   -0.02731000
 O                  0.92590100   -1.70541000    0.56237100
 C                  0.85127700    1.51945100    2.54615900
 C                 -1.99474300    1.60046700    1.93419300
 C                 -0.90090800   -0.78106700    3.12594400
 C                 -2.40052400   -1.12160200   -0.97931600
 H                 -3.85381200   -2.78451300   -0.85745300
 H                 -4.52221900   -3.60049700   -4.13935300
 H                 -5.77082300   -2.42995400   -3.73610000
 H                 -5.28792600   -3.64633500   -2.53985800
 C                 -2.04290100   -0.34943900   -3.32396500
 H                 -3.11367100   -1.56456800   -4.75546300
 H                 -4.09903500   -0.31122100   -4.04949700
 C                  2.17989700    1.28300100    1.80890400
 C                  1.54046400    3.08576400   -0.36135100
 C                  3.57040600    1.09232700   -0.77573500
 C                  1.95844900   -2.59079900    0.18582400
 H                  0.55891200    2.56658400    2.46252700
 H                  0.96480700    1.29547500    3.60749800
 C                 -1.88979400    2.92601600    1.49133300
 C                 -3.25645800    1.10475100    2.28810700
 C                 -1.06341400   -0.43041800    4.47286500
 C                 -1.07064900   -2.11410600    2.73690700
 C                 -2.07980900    0.11807700   -1.85402400
 H                 -1.47818400   -1.70924600   -0.84246100
 H                 -2.69135000   -0.79956900    0.02599400
 H                 -1.20668700   -1.05009500   -3.39709300
 H                 -1.78873300    0.49604500   -3.96578000
 H                  2.56295500    0.29023200    2.04272900
 H                  2.92016600    2.02366400    2.11914600
 C                  0.40281300    3.38746400   -1.11665300
 C                  2.35094000    4.12162200    0.12269300
 C                  4.74893900    0.91913000   -0.04357700
 C                  3.62246600    1.05283200   -2.17619900
 C                  1.40559900   -4.01352100    0.43105800
 C                  2.30680700   -2.46491400   -1.31205000
 C                  3.20268400   -2.28567300    1.07514900
 C                 -3.01719700    3.73844000    1.41636100
 H                 -0.93796700    3.32377500    1.16419500
 C                 -4.38329100    1.91877200    2.20688000
 H                 -3.36029100    0.08066300    2.62624700
 C                 -1.37438900   -1.40178700    5.41974400
 H                 -0.96136300    0.60374000    4.78395200
 C                 -1.38678900   -3.08356800    3.68794900
 H                 -0.90632100   -2.38502100    1.70292000
 C                 -3.08030800    1.28804100   -1.56511100
 O                 -0.77828200    0.61578700   -1.57128700
 C                  0.07234200    4.71919700   -1.37156500
 H                 -0.21243400    2.56651900   -1.47604500
 C                  2.01273300    5.44733800   -0.13018900
 H                  3.24831300    3.89685800    0.68931100
 C                  5.95882200    0.70104700   -0.70220900
 H                  4.73448800    0.93986300    1.03908800
 C                  4.83160400    0.84553100   -2.83032000
 H                  2.70859500    1.17218600   -2.74928000
 C                  0.41105400   -4.44984500   -0.61347400
 H                  0.93017300   -4.02291700    1.41575300
 H                  2.22462500   -4.74370700    0.47850800
 C                  1.08302300   -2.67697800   -2.20878100
 H                  2.75121200   -1.48475200   -1.50332200
 H                  3.05977800   -3.21547700   -1.56947100
 C                  4.47283200   -3.08084700    0.74140700
 C                  2.86674700   -2.40418500    2.56827500
 H                  3.42871700   -1.23705500    0.86372100
 C                 -4.26843500    3.23752600    1.77175200
 H                 -2.91660000    4.75901800    1.06464700
 H                 -5.35329000    1.51844300    2.47921300
 C                 -1.53632700   -2.73146600    5.02741900
 H                 -1.49595800   -1.12213200    6.46023800
 H                 -1.50889600   -4.11576200    3.37907400
 C                 -4.56567600    0.93674300   -1.38282400
 C                 -2.93888600    2.42905400   -2.58198400
 H                 -2.73273700    1.66763800   -0.60375200
 C                  0.87028700    5.74749600   -0.87643900
 H                 -0.81442000    4.94677700   -1.95263700
 H                  2.63924200    6.24668700    0.24971300
 C                  6.00317900    0.66441800   -2.09360300
 H                  6.86538500    0.55869800   -0.12494600
 H                  4.85961200    0.81554800   -3.91356800
 C                  0.24688000   -3.86517100   -1.80305500
 H                 -0.20695900   -5.31074900   -0.36312500
 H                  1.40546900   -2.79524200   -3.25082800
 H                  0.44751800   -1.78212500   -2.21829900
 H                  4.31788600   -4.15825500    0.85480300
 H                  5.28210700   -2.79618700    1.42152800
 H                  4.82171900   -2.89206200   -0.27574600
 H                  3.65284700   -1.95008100    3.18054200
 H                  2.78103700   -3.45179100    2.87359300
 H                  1.91760700   -1.91289900    2.78666800
 H                 -5.14771400    3.86786300    1.70445300
 H                 -1.77884300   -3.48808300    5.76532500
 H                 -5.10932400    1.83586600   -1.07609500
 H                 -5.02474100    0.56828700   -2.30248200
 H                 -4.72098700    0.18527700   -0.60792300
 H                 -3.41720300    3.33714500   -2.20192700
 H                 -3.41882200    2.17972300   -3.53411800
 H                 -1.89084700    2.65404700   -2.78260400
 H                  0.60963200    6.78189700   -1.07171900
 H                  6.94445300    0.49254800   -2.60299900
 C                 -0.78060000   -4.32495500   -2.80221600
 H                 -0.30805700   -4.59768800   -3.75356200
 H                 -1.49808300   -3.52561500   -3.01602500
 H                 -1.34372100   -5.18778900   -2.43840700
  84
TS2-3R_trans_diastereomer
 C                  3.10701300   -0.07632500    2.38657900
 C                  1.77651200    0.12119700    2.00092400
 C                  1.09579300    1.23624900    2.51074300
 C                  1.70797700    2.10495100    3.40757300
 C                  3.02942000    1.88706200    3.79742700
 C                  3.72654600    0.80049500    3.27685000
 P                  0.86938500   -0.93050600    0.77502400
 Co                -0.22833700   -0.05035700   -0.92511800
 C                 -0.43573900    1.68909500   -2.11659100
 C                  0.15278100    1.96399600   -0.85177700
 C                  1.59834800    2.43093900   -0.75219200
 C                  2.59761100    1.88543600   -1.81150200
 C                  1.86850900    1.09691600   -2.91793800
 C                  0.52941900    1.72380900   -3.29498800
 O                  3.18065000    3.06666200   -2.41437300
 C                  3.70810900    1.02347800   -1.13874000
 C                  4.58351200    1.85212400   -0.18871800
 C                 -1.82561000    2.21438500   -2.42289300
 C                  2.05273200   -2.30211200    0.44071800
 C                  2.50190800   -2.51181800   -0.86601500
 C                  3.39771600   -3.53966000   -1.15372600
 C                  3.84384500   -4.38157400   -0.13744600
 C                  3.39065300   -4.19203300    1.16801900
 C                  2.50397600   -3.15756000    1.45557300
 C                 -0.40725700   -1.79194800    1.84020000
 C                 -1.67107700   -0.93861900    1.99330600
 P                 -2.19792400   -0.28925100    0.31337900
 C                 -3.39344000   -1.58807900   -0.23110800
 C                 -4.47735800   -1.97983800    0.56816100
 C                 -5.35716900   -2.96560800    0.13258800
 C                 -5.16807500   -3.56974500   -1.11185700
 C                 -4.09853500   -3.18203900   -1.91463400
 C                 -3.21341900   -2.19656000   -1.47630200
 C                 -3.30659100    1.11931800    0.75427800
 C                 -4.54855400    1.30423000    0.12980600
 C                 -5.29856200    2.45537000    0.36071300
 C                 -4.82301800    3.44689100    1.21630100
 C                 -3.58610400    3.27988400    1.83695300
 C                 -2.83453200    2.13191100    1.60281300
 C                  4.60308500    0.28362000   -2.14522600
 H                  3.67422300   -0.90486200    1.98326200
 H                  4.76153000    0.63539100    3.55487300
 H                  3.51461900    2.56820700    4.48710200
 H                  1.16106400    2.96105900    3.78665000
 H                  0.09486200    1.45124900    2.16108300
 H                  2.17153500   -3.01307200    2.47696700
 H                  3.72809200   -4.84858400    1.96218400
 H                  4.53646100   -5.18527600   -0.36070600
 H                  3.73887500   -3.68587100   -2.17230400
 H                  2.12930200   -1.87956800   -1.66117600
 H                 -2.47566500   -1.51733300    2.45054500
 H                 -1.47921700   -0.08247700    2.64131100
 H                  0.01370400   -2.05219100    2.81321800
 H                 -0.63803000   -2.71632700    1.30414900
 H                 -4.64547100   -1.49920800    1.52584300
 H                 -6.19132000   -3.26051900    0.75969900
 H                 -5.85396700   -4.33799400   -1.45137700
 H                 -3.94760900   -3.64779200   -2.88217600
 H                 -2.36859900   -1.90216800   -2.08669000
 H                 -1.87018900    2.03642000    2.08635800
 H                 -3.20226500    4.04629100    2.50112500
 H                 -5.40733300    4.34230100    1.39456800
 H                 -6.25750400    2.57576200   -0.13117200
 H                 -4.93223100    0.54681900   -0.54248900
 H                 -0.28204000   -1.49686400   -1.38445500
 H                  0.09651200    1.20947300   -4.15804300
 H                 -0.49226300    2.44258600   -0.11698900
 H                  1.68992900    0.06486600   -2.59223200
 H                  2.51951100    1.03075700   -3.79478100
 H                  1.96855300    2.22360400    0.24999100
 H                  1.61535900    3.52153500   -0.86001900
 H                  0.68892800    2.77149900   -3.57999500
 H                  3.18195700    0.26599700   -0.54859300
 H                  3.79559800    2.77693500   -3.09735500
 H                 -2.30367400    1.65443500   -3.23193700
 H                 -2.47070400    2.16844800   -1.54690600
 H                 -1.75102500    3.26395600   -2.73161900
 H                  5.10916600    2.63341100   -0.74261400
 H                  4.00207300    2.33118100    0.59970300
 H                  5.32513200    1.21246800    0.29711900
 H                  5.12912400    0.98423900   -2.80415800
 H                  5.36686500   -0.29125500   -1.61519700
 H                  4.04674200   -0.41631400   -2.77094600
 H                 -0.82516300    0.07446300   -2.29195700
84
3R_trans_diastereomer
 C                  2.74243000   -1.97414900    1.76892100
 C                  3.22016300   -1.03288800    0.84557900
 C                  4.45438300   -1.27754200    0.22615100
 C                  5.19151900   -2.41939100    0.53138000
 C                  4.71007900   -3.34108900    1.45904800
 C                  3.48202500   -3.11296700    2.07720400
 P                  2.13678900    0.35962000    0.30664100
 C                  3.35689900    1.63053000   -0.24804500
 C                  4.44603200    2.01098100    0.54978500
 C                  5.34164400    2.97890200    0.10675400
 C                  5.16270300    3.57655500   -1.14252800
 C                  4.08576400    3.20253600   -1.94186800
 C                  3.18482900    2.23480300   -1.49610500
 Co                 0.19563900    0.02599400   -0.90086900
 C                 -0.00161700   -1.94803600   -0.79529300
 C                  0.57744400   -1.75339400   -2.17137800
 C                 -0.44694800   -2.04960600   -3.27794300
 C                 -1.80558600   -1.45789600   -2.91000100
 C                 -2.44582200   -2.17273700   -1.69629900
 C                 -1.33364400   -2.69356900   -0.75097000
 C                  1.93272300   -2.41901300   -2.41642400
 O                 -3.11382700   -3.36864500   -2.16453500
 C                 -3.46418300   -1.24683900   -0.96904200
 C                 -4.47830100   -0.60184500   -1.92809600
 P                 -0.94276000    1.03360200    0.65913100
 C                  0.31738900    1.96451300    1.67872200
 C                  1.54669900    1.08473400    1.93070800
 C                 -1.83122300    0.05569000    1.95910200
 C                 -3.05190600    0.41729400    2.54008800
 C                 -3.63316300   -0.38509600    3.52102300
 C                 -3.00429100   -1.55591700    3.93805700
 C                 -1.79488400   -1.93270800    3.35542900
 C                 -1.22159300   -1.13780400    2.36721200
 C                 -2.13270900    2.36003700    0.20094500
 C                 -2.65131000    2.37509900   -1.09718800
 C                 -3.55745100    3.35691400   -1.49031000
 C                 -3.94404900    4.34972100   -0.59228000
 C                 -3.41810100    4.35771200    0.69899700
 C                 -2.52045600    3.36838300    1.09412900
 C                 -4.21825700   -1.96472500    0.15784400
 H                 -3.56493600    1.31447700    2.21882500
 H                 -4.58474800   -0.09647100    3.95364600
 H                 -3.46079300   -2.17894100    4.69876600
 H                 -1.30882900   -2.85485400    3.65408300
 H                 -0.31863100   -1.46059700    1.86484300
 H                 -2.12571500    3.38728200    2.10312100
 H                 -3.70529900    5.13414200    1.39920100
 H                 -4.64422800    5.11872200   -0.89856100
 H                 -3.95207700    3.35084800   -2.50000600
 H                 -2.32314900    1.62732700   -1.80712900
 H                  2.34815900    1.65169200    2.40756300
 H                  1.28565500    0.25768600    2.59304600
 H                 -0.12207500    2.30289100    2.61895000
 H                  0.58636000    2.84005300    1.08198100
 H                  4.60374900    1.53658100    1.51243500
 H                  6.18009200    3.26555400    0.73195300
 H                  5.86167500    4.33029800   -1.48782900
 H                  3.94138600    3.66526600   -2.91185000
 H                  2.32877900    1.95502100   -2.09931600
 H                  1.78553900   -1.82863200    2.25452700
 H                  3.09495700   -3.82450900    2.79813500
 H                  5.28405500   -4.22967200    1.69567900
 H                  6.14442000   -2.58754400    0.04183600
 H                  4.84268400   -0.57301000   -0.49937200
 H                  0.29280400    1.41802500   -1.57105200
 H                 -0.09645000   -1.65059400   -4.23512200
 H                  0.70810400   -2.43273800   -0.12218000
 H                 -1.66986100   -0.38988000   -2.69034600
 H                 -2.49315400   -1.50596500   -3.75916100
 H                 -1.69983800   -2.73316500    0.27387000
 H                 -1.16733100   -3.73832000   -1.04602500
 H                 -0.54120000   -3.13499200   -3.39183100
 H                 -2.87004800   -0.44488700   -0.52277000
 H                 -3.82356700   -3.09765500   -2.75683500
 H                  2.36673100   -2.11112100   -3.37353200
 H                  2.63855700   -2.17563000   -1.62264300
 H                  1.80444600   -3.50549500   -2.43103600
 H                 -4.74127700   -2.83981600   -0.23533700
 H                 -3.55513300   -2.29346200    0.95779500
 H                 -4.95319500   -1.29266200    0.60760100
 H                 -5.11897300   -1.35752700   -2.39768400
 H                 -5.13576900    0.07576400   -1.37795700
 H                 -4.00608100   -0.02050900   -2.72179600
 H                  0.81874300   -0.60713300   -2.35517900
  84
TS3-4R_trans_diastereomer
 C                  4.25126500    1.79322500   -0.49237500
 C                  3.16737900    1.36280000    0.28324700
 C                  3.14661200    1.65649800    1.64950300
 C                  4.18626200    2.37991500    2.23375200
 C                  5.25783900    2.80959800    1.45412900
 C                  5.29054100    2.51267900    0.09020900
 P                  1.73483500    0.45405400   -0.44017200
 C                  2.56250600   -0.91444900   -1.36157000
 C                  3.43254600   -1.75439200   -0.65248200
 C                  4.03988500   -2.83711300   -1.27842500
 C                  3.77487800   -3.11069400   -2.62155800
 C                  2.89660500   -2.29455200   -3.32868200
 C                  2.29188500   -1.20338900   -2.70293100
 Co                -0.01755600   -0.08754500    0.72610200
 C                 -0.75368400   -1.79373600    3.53783000
 C                 -1.13878700   -1.09900200    2.18878500
 C                 -1.98845900   -2.07691000    1.36611800
 C                 -1.15306800   -3.26448800    0.83943900
 C                 -0.10402100   -3.65646300    1.91609200
 C                 -0.58316000   -3.32056400    3.33014400
 C                 -1.79103400   -1.51365800    4.63139300
 O                 -2.10808100   -4.33362100    0.66790600
 C                 -0.45385600   -2.94906400   -0.51415700
 C                 -1.43688200   -2.60203300   -1.63796700
 P                 -1.23817300    1.18229700   -0.60839800
 C                 -0.25291700    1.38838500   -2.19394700
 C                  1.21205500    1.64449800   -1.81044100
 C                 -2.95485300    0.84895500   -1.17159500
 C                 -3.32945900    0.63710400   -2.50282500
 C                 -4.64320200    0.29060500   -2.82016600
 C                 -5.59745300    0.15935700   -1.81461900
 C                 -5.23466200    0.37509400   -0.48388700
 C                 -3.92350600    0.70914200   -0.16574200
 C                 -1.33535000    2.94036000   -0.04371000
 C                 -2.31878100    3.83107400   -0.49050700
 C                 -2.31824900    5.15664000   -0.06162800
 C                 -1.33315100    5.61175600    0.81431600
 C                 -0.34945200    4.73301400    1.26518200
 C                 -0.35466100    3.40583700    0.84292700
 C                  0.47296700   -4.08282500   -0.97933000
 H                  3.63340400   -1.55086400    0.39383900
 H                  4.71808600   -3.47121100   -0.71825600
 H                  4.24433400   -3.95776500   -3.10855200
 H                  2.67783900   -2.50436900   -4.36997100
 H                  1.61384200   -0.58241000   -3.27479600
 H                  4.28715800    1.55387200   -1.54968600
 H                  6.12803900    2.83957500   -0.51622400
 H                  6.06904400    3.36910100    1.90641800
 H                  4.16118600    2.60123800    3.29495100
 H                  2.31720300    1.29887800    2.25184200
 H                 -0.65428000    2.19874000   -2.80696200
 H                 -0.35123400    0.44856600   -2.74535600
 H                  1.87687500    1.59357600   -2.67523400
 H                  1.31135700    2.64299600   -1.37782100
 H                 -3.09087300    3.48516700   -1.16797600
 H                 -3.08839900    5.83502600   -0.41207400
 H                 -1.33431900    6.64404700    1.14573800
 H                  0.41992500    5.07695000    1.94739800
 H                  0.41155400    2.72784400    1.20352400
 H                 -2.60423300    0.73812600   -3.30061800
 H                 -4.91900200    0.12385800   -3.85561300
 H                 -6.61681100   -0.11292600   -2.06340900
 H                 -5.97113100    0.27083700    0.30488800
 H                 -3.63899700    0.85960400    0.87043700
 H                  0.31113000   -0.98606600    1.86864100
 H                  0.11101000   -3.72164900    4.07504600
 H                 -1.73445300   -0.21618800    2.44692300
 H                  0.83191000   -3.12559200    1.71780000
 H                  0.11237800   -4.72573300    1.82760500
 H                 -2.50492200   -1.57645500    0.55005600
 H                 -2.77245800   -2.51439400    1.99747000
 H                 -1.54125800   -3.82521300    3.50026700
 H                  0.19311700   -2.07905600   -0.32154500
 H                 -1.62731200   -5.11457300    0.37435600
 H                 -1.54523800   -2.04478400    5.55745500
 H                 -1.84659000   -0.44473600    4.85986900
 H                 -2.78733100   -1.84196500    4.31579300
 H                 -2.12336900   -3.43467300   -1.81056800
 H                 -2.03593900   -1.72020700   -1.41617800
 H                 -0.89228200   -2.40585300   -2.56627600
 H                 -0.09764800   -4.99709500   -1.18232800
 H                  0.97531200   -3.80149200   -1.90607200
 H                  1.24869400   -4.31647500   -0.24994300
 H                  0.20593400   -1.38804800    3.87855200
84
TS2-3R_2_trans_diastereomer
 C                 -0.63685000   -3.14475400   -2.06152000
 C                  0.17914800   -2.48975900   -0.94433100
 C                 -0.38363400   -2.25293100    0.35275200
 C                 -1.89126600   -2.48842200    0.55777200
 C                 -2.53309800   -3.37914700   -0.51159900
 C                 -2.15849300   -2.93993000   -1.93500600
 Co                 0.04196000   -0.45293700   -0.57841100
 P                  2.11437000    0.20760300    0.23757700
 C                  2.98215800    1.60857500   -0.60102200
 C                  4.35063500    1.85469000   -0.42560500
 C                  4.95095300    2.96115000   -1.02127100
 C                  4.19132100    3.84091300   -1.79259000
 C                  2.83014300    3.60349400   -1.97197400
 C                  2.22890900    2.49077600   -1.38571000
 C                  0.44640100   -2.60792900    1.57456500
 O                 -2.83596500   -3.77119800   -2.89674300
 C                 -2.60360000   -1.48794100   -2.25741800
 P                 -0.83943000    1.06186900    0.77254900
 C                  0.53883100    1.91444200    1.72244700
 C                  1.75057800    0.98790000    1.89213600
 C                 -1.74644900    2.49176100    0.03647100
 C                 -2.02313100    2.51222100   -1.33261800
 C                 -2.72493100    3.57929400   -1.89428800
 C                 -3.14884000    4.63638600   -1.09290700
 C                 -2.87566000    4.62348600    0.27624000
 C                 -2.18504100    3.55456400    0.83845300
 C                 -2.02145500    0.54943600    2.09129400
 C                 -3.39432600    0.50093400    1.81387900
 C                 -4.28778700   -0.02335000    2.74402600
 C                 -3.82402100   -0.50882500    3.96586100
 C                 -2.46089400   -0.46235800    4.25231900
 C                 -1.56602900    0.05896700    3.32027100
 C                  3.48935000   -0.96408300    0.56351500
 C                  4.07745600   -1.17043000    1.81640700
 C                  5.07479700   -2.13208300    1.97938700
 C                  5.50225000   -2.89171600    0.89305100
 C                  4.92706300   -2.68801000   -0.36202000
 C                  3.92566300   -1.73634800   -0.52353200
 H                 -0.51027200    0.07855300    3.56127400
 H                 -2.09169900   -0.83449000    5.20156400
 H                 -4.51944700   -0.91831500    4.68960100
 H                 -5.34683100   -0.05284000    2.51318300
 H                 -3.76556100    0.87594000    0.86688600
 H                 -1.66931600    1.69510100   -1.95067200
 H                 -2.93682700    3.58254000   -2.95772000
 H                 -3.69160300    5.46727900   -1.52968500
 H                 -3.20548400    5.44359100    0.90430200
 H                 -1.99652300    3.54127300    1.90644600
 H                  2.61205400    1.53766200    2.27926900
 H                  1.52078400    0.16829400    2.57745300
 H                  0.16948300    2.27727200    2.68341400
 H                  0.81667200    2.78509800    1.12392300
 H                  4.95013900    1.17602800    0.17018500
 H                  6.01235700    3.13647700   -0.88326300
 H                  4.66014900    4.70254900   -2.25484500
 H                  2.23378800    4.27880900   -2.57554500
 H                  1.17739000    2.28574200   -1.55002800
 H                  3.76422900   -0.58690100    2.67342400
 H                  5.51936400   -2.28399000    2.95678700
 H                  6.27738100   -3.63852100    1.02208600
 H                  5.25478200   -3.27521900   -1.21253000
 H                  3.47364700   -1.58870100   -1.49891500
 H                  0.54433000   -1.15030600   -1.78802500
 H                  0.05208100    0.53609300   -1.73110100
 H                 -2.04562400   -2.94369900    1.54115600
 H                  1.21327600   -2.83083700   -0.94323100
 H                 -2.18439300   -4.41334400   -0.38766700
 H                 -3.61942900   -3.39967000   -0.39988400
 H                 -0.46121700   -4.22730500   -1.99732200
 H                 -0.28517300   -2.83565500   -3.04683300
 H                 -2.44136200   -1.54937100    0.59666300
 H                 -2.64520200   -4.68920500   -2.67699100
 H                  0.16536400   -1.99981900    2.43941000
 H                  0.28804400   -3.65849000    1.86139600
 H                  1.51377100   -2.47196800    1.39924900
 C                 -2.28068100   -1.08472000   -3.70179500
 C                 -4.08937500   -1.24657200   -1.95638100
 H                 -2.02140200   -0.82297100   -1.60708800
 H                 -4.36872500   -0.22843200   -2.24123000
 H                 -4.71138300   -1.94506800   -2.52143800
 H                 -4.32157700   -1.36290300   -0.89546000
 H                 -2.63214700   -0.06654800   -3.89217900
 H                 -1.20732100   -1.09645400   -3.89489500
 H                 -2.77044100   -1.75856200   -4.40751700
  84
3R_2_trans_diastereomer
 C                  3.61837100   -2.18421500   -0.30749000
 C                  3.20767300   -1.31895800    0.71751100
 C                  3.65436900   -1.55841500    2.02156800
 C                  4.48772100   -2.64335600    2.29532600
 C                  4.89033900   -3.49563900    1.27014000
 C                  4.45659100   -3.26021500   -0.03526000
 P                  2.05146700    0.02605900    0.24535000
 C                  1.74874300    0.97281400    1.82210400
 C                  0.74314300    2.09179500    1.51644600
 P                 -0.73553300    1.43788700    0.56422900
 C                 -2.04856600    1.24431100    1.83839700
 C                 -3.39287800    1.31699200    1.44992000
 C                 -4.40879600    1.02308200    2.35418500
 C                 -4.09729200    0.64975800    3.66138800
 C                 -2.76346100    0.58084700    4.05901100
 C                 -1.74577300    0.87369500    3.15309900
 Co                -0.07443700   -0.34727400   -0.52934000
 C                 -0.69413800   -1.84000400    0.62476200
 C                 -0.07926900   -2.54926800   -0.55839200
 C                 -0.87992600   -3.67258400   -1.24686800
 C                 -2.38398800   -3.38314300   -1.37053700
 C                 -2.89229300   -3.06556900    0.04741200
 C                 -2.23493700   -1.80300600    0.61933700
 C                 -0.13781400   -2.26796200    1.97188700
 O                 -3.05697800   -4.55165700   -1.87731100
 C                 -2.68353700   -2.25141600   -2.39278200
 C                 -4.16461000   -1.84547400   -2.39011400
 C                  3.16416400    1.21175100   -0.63251200
 C                  4.53244100    1.30940100   -0.34659700
 C                  5.31658000    2.27114700   -0.97841700
 C                  4.74231800    3.15241600   -1.89529900
 C                  3.38233600    3.06144200   -2.18412000
 C                  2.59756700    2.09181600   -1.56163000
 C                 -2.24189800   -2.62314100   -3.81647100
 C                 -1.29466500    2.95771300   -0.32070700
 C                 -1.30783600    2.98121400   -1.71718900
 C                 -1.69460100    4.13655500   -2.39728200
 C                 -2.07027300    5.27392300   -1.68680300
 C                 -2.06441200    5.25534400   -0.29069800
 C                 -1.68247300    4.10296600    0.38886600
 H                 -0.71552100    0.80528500    3.48021100
 H                 -2.51283100    0.29603100    5.07481700
 H                 -4.88835600    0.41741600    4.36518300
 H                 -5.44407900    1.08304100    2.03759000
 H                 -3.64408700    1.60428000    0.43504300
 H                 -1.00533000    2.08875000   -2.25490200
 H                 -1.70323400    4.14454700   -3.48162000
 H                 -2.37071400    6.17172800   -2.21554400
 H                 -2.36120100    6.13729400    0.26610700
 H                 -1.69713400    4.08859400    1.47328500
 H                  2.67693800    1.38098200    2.22930700
 H                  1.33026700    0.26140200    2.53767600
 H                  0.41381400    2.60386300    2.42275600
 H                  1.20369400    2.83913500    0.86587600
 H                  4.98731500    0.62778600    0.36336600
 H                  6.37617900    2.33324800   -0.75542300
 H                  5.35447200    3.90168100   -2.38493500
 H                  2.93002700    3.73912800   -2.89973500
 H                  1.54553900    1.99574100   -1.80377000
 H                  3.35768000   -0.90498500    2.83265200
 H                  4.82379200   -2.81883300    3.31127800
 H                  5.53770200   -4.33820400    1.48500700
 H                  4.76688400   -3.91858200   -0.83887000
 H                  3.27643400   -2.00942200   -1.32250100
 H                  0.14593900   -1.80246200   -1.43094600
 H                  0.09574300    0.34879400   -1.91017200
 H                 -2.59313300   -1.62140200    1.63545600
 H                  0.91337100   -2.92405600   -0.30665800
 H                 -2.65764600   -3.92839200    0.68563400
 H                 -3.98038900   -2.96980900    0.03905400
 H                 -0.77472200   -4.57121600   -0.62662700
 H                 -0.45308400   -3.91797800   -2.22110600
 H                 -2.61030500   -0.95227900    0.03930200
 H                 -2.95829100   -5.25231400   -1.22398800
 H                 -0.41674500   -1.55712000    2.75551300
 H                 -0.52983700   -3.24941600    2.28310100
 H                  0.95116200   -2.34743200    1.95874700
 H                 -2.09376900   -1.37871800   -2.09369400
 H                 -4.35459600   -1.10278500   -3.16972800
 H                 -4.79603400   -2.71601800   -2.58357500
 H                 -4.47095500   -1.40611600   -1.43820000
 H                 -2.47779000   -1.80689100   -4.50457700
 H                 -1.16644700   -2.79987500   -3.88113400
 H                 -2.75765000   -3.52367100   -4.15542000
84
TS3-4R_2_trans_diastereomer
 C                 -0.46663000    4.15885700   -1.10737800
 C                 -0.44552600    2.75818500   -1.07326100
 C                 -0.91487400    2.04504400   -2.18135500
 C                 -1.39021300    2.71465900   -3.30827000
 C                 -1.40673100    4.10744200   -3.33266200
 C                 -0.94593400    4.82861700   -2.22957900
 P                  0.23385300    1.80033200    0.34499000
 Co                 0.22629600   -0.40354600    0.29982500
 C                 -2.04213800   -2.82148200    0.72776800
 C                 -1.64199500   -1.31353200    0.79325400
 C                 -2.60677100   -0.51422100   -0.10950200
 C                 -4.09847800   -0.83665000    0.11627000
 C                 -4.43471300   -2.32846600   -0.04075300
 C                 -3.53761700   -3.09299900    0.95028500
 C                 -1.66886200   -0.84430700    2.25813400
 O                 -5.82106900   -2.55165100    0.28982000
 C                 -4.28358900   -2.82888800   -1.50636100
 C                 -4.59964600   -4.32705400   -1.64008500
 C                  2.03504600    2.39622200    0.36550300
 C                  2.98597600    1.25785800    0.76191800
 P                  2.38037900   -0.39809900    0.08135000
 C                  3.07167500   -0.40797000   -1.63367000
 C                  4.04461500   -1.31582800   -2.06965200
 C                  4.48271400   -1.30535600   -3.39334600
 C                  3.95887500   -0.38914400   -4.30280800
 C                  2.98083200    0.51206100   -3.88284000
 C                  2.53571400    0.49727000   -2.56431400
 C                  3.46299700   -1.57198400    1.00972700
 C                  2.86854200   -2.72675700    1.52791000
 C                  3.62089600   -3.64756900    2.25587800
 C                  4.97653700   -3.41771600    2.47937700
 C                  5.57891700   -2.26565300    1.97130700
 C                  4.82803700   -1.34885400    1.24015900
 C                 -0.49722900    2.62428900    1.81650500
 C                 -1.81899900    3.09110000    1.80078400
 C                 -2.42418000    3.54137900    2.97121100
 C                 -1.72460600    3.52271100    4.17765200
 C                 -0.41289600    3.05062200    4.20523800
 C                  0.19490900    2.60149800    3.03557700
 C                 -5.15412300   -2.02298100   -2.48446600
 H                  1.21073300    2.22365500    3.07709200
 H                  0.13742800    3.02960000    5.13948700
 H                 -2.19819300    3.87076700    5.08847300
 H                 -3.44502100    3.90626700    2.94108400
 H                 -2.37382800    3.10555000    0.86983000
 H                 -0.90712600    0.96088300   -2.15492800
 H                 -1.75056700    2.14942000   -4.16033800
 H                 -1.77961800    4.63128000   -4.20557800
 H                 -0.96045400    5.91279300   -2.24572100
 H                 -0.11718600    4.72386400   -0.25019300
 H                  4.00823800    1.47062500    0.44232300
 H                  2.99352500    1.12011100    1.84761800
 H                  2.14159400    3.25814700    1.02733700
 H                  2.25577400    2.73580200   -0.64803300
 H                  4.46093600   -2.03712500   -1.37757400
 H                  5.23609800   -2.01736800   -3.71238700
 H                  4.30271200   -0.38224000   -5.33093700
 H                  2.55602300    1.22306300   -4.58292800
 H                  1.75276500    1.18546700   -2.26909900
 H                  5.31182100   -0.46441800    0.84168000
 H                  6.63411800   -2.08377200    2.14335000
 H                  5.56333400   -4.13086300    3.04759900
 H                  3.14739400   -4.53998000    2.64991000
 H                  1.80945900   -2.88634700    1.35084300
 H                 -1.75175100   -3.22568800   -0.24777800
 H                 -0.34096000   -1.78692000    0.38979000
 H                 -2.45707200    0.55564200    0.04394700
 H                 -1.45505400   -3.37776300    1.46725900
 H                 -4.37034500   -0.54511600    1.13909400
 H                 -4.72322600   -0.23475400   -0.54718100
 H                 -3.82809700   -2.77667700    1.96007500
 H                 -3.74377300   -4.16417800    0.90011300
 H                 -2.35843100   -0.70347400   -1.16033700
 H                 -5.95710400   -2.24968700    1.19388500
 H                 -1.68966300    0.24284400    2.34102200
 H                 -2.53607700   -1.23306200    2.80767800
 H                 -0.78093200   -1.20144700    2.79495100
 H                 -3.23796500   -2.68029000   -1.79211700
 H                 -5.07679800   -2.44134000   -3.49197200
 H                 -6.20154700   -2.05684000   -2.17722000
 H                 -4.85061400   -0.97540800   -2.54162800
 H                 -4.53851000   -4.63452100   -2.68777200
 H                 -3.90124900   -4.94887100   -1.07620100
 H                 -5.60888300   -4.53461400   -1.27840300
  84
TS3-4R_3_trans_diastereomer
 C                  1.78715400    2.76733800   -1.40593300
 C                  2.55723500    2.01611800   -0.51402300
 C                  3.80246800    2.51163100   -0.10400700
 C                  4.26430200    3.73645300   -0.57773200
 C                  3.48458100    4.48510900   -1.46040700
 C                  2.24652300    3.99830200   -1.87286800
 P                  1.86642900    0.45473400    0.20440600
 C                  3.38650100   -0.55054600    0.43296800
 C                  3.95287300   -0.84149800    1.67702800
 C                  5.09088300   -1.64408700    1.76363300
 C                  5.67447100   -2.15972900    0.60970900
 C                  5.11770600   -1.87025100   -0.63702500
 C                  3.98123000   -1.07391400   -0.72400800
 Co                 0.00615600   -0.38066000   -0.65136500
 C                 -1.28037600   -1.97527100   -0.31982400
 C                 -0.15581200   -2.03960400    0.54988300
 C                  0.97070100   -3.05466800    0.34077600
 C                  0.49460100   -4.25209200   -0.49154300
 C                 -0.27764300   -3.79526000   -1.73135900
 C                 -1.58265900   -3.08049000   -1.33865100
 C                  1.55001900   -3.50020200    1.68582900
 O                 -2.42051500   -3.98680700   -0.57979400
 C                 -2.37409100   -2.56672200   -2.57988800
 C                 -2.79921000   -3.70415200   -3.52287600
 P                 -1.07575100    1.20096800    0.64975700
 C                  0.19919000    1.99273100    1.77785100
 C                  1.43028500    1.08071000    1.90786600
 C                 -1.93250700    2.65226500   -0.08621400
 C                 -2.48173500    3.67330100    0.70028300
 C                 -3.11119400    4.75933600    0.10004300
 C                 -3.20660400    4.83037900   -1.29142800
 C                 -2.67246300    3.81294600   -2.07856700
 C                 -2.03617700    2.72613400   -1.47811000
 C                 -2.34589700    0.54142300    1.80115100
 C                 -3.67475700    0.42439000    1.36814700
 C                 -4.62588600   -0.21009600    2.16128200
 C                 -4.26534300   -0.74558300    3.39754800
 C                 -2.94646500   -0.64128600    3.83394200
 C                 -1.99228500   -0.00701700    3.04046500
 C                 -3.61201500   -1.75425800   -2.16933000
 H                 -3.96590000    0.83605300    0.40830400
 H                 -5.64932600   -0.28873500    1.81195800
 H                 -5.00563100   -1.24317400    4.01340900
 H                 -2.65661900   -1.05693600    4.79263900
 H                 -0.97091100    0.05648400    3.39708100
 H                 -2.42584500    3.61063300    1.78162000
 H                 -3.53213800    5.54774000    0.71420300
 H                 -3.70017400    5.67599600   -1.75743000
 H                 -2.75053900    3.86219700   -3.15895000
 H                 -1.61254000    1.92743600   -2.07724900
 H                  2.26930000    1.61622800    2.35825700
 H                  1.20291600    0.20212000    2.51654600
 H                 -0.23166800    2.23159600    2.75187800
 H                  0.48349400    2.93231800    1.29884300
 H                  4.41799800    1.93510100    0.57777000
 H                  5.23299400    4.10645000   -0.26011600
 H                  3.84460600    5.44003100   -1.82700000
 H                  1.63581400    4.57209300   -2.56104700
 H                  0.83716800    2.37098300   -1.74144600
 H                  3.51426900   -0.45078900    2.58677800
 H                  5.51875300   -1.86526500    2.73502700
 H                  6.55753300   -2.78468400    0.67910300
 H                  5.56724900   -2.26856800   -1.53959100
 H                  3.54629000   -0.85477500   -1.69378600
 H                 -1.17268200   -0.75635700   -1.46078800
 H                  1.35549400   -4.86338500   -0.78407900
 H                 -0.34485000   -1.77186300    1.58568800
 H                  0.33351100   -3.10627100   -2.32810100
 H                 -0.50278600   -4.65539800   -2.36835000
 H                 -2.19708200   -1.62337700    0.14196600
 H                 -0.16340800   -4.88022000    0.11744300
 H                 -1.69359500   -1.90920500   -3.13144500
 H                 -2.56449100   -4.77222000   -1.11833400
 H                  2.38755400   -4.19063500    1.54724700
 H                  1.91825600   -2.64376500    2.25558600
 H                  0.78315500   -4.00361600    2.28384100
 H                 -4.23972200   -2.34315400   -1.49583400
 H                 -3.34362400   -0.82608600   -1.66131200
 H                 -4.20395600   -1.48823700   -3.04932700
 H                 -3.49940000   -4.38804300   -3.03041100
 H                 -3.31689200   -3.29431800   -4.39400300
 H                 -1.95276100   -4.28612600   -3.89218100
 H                  1.78718700   -2.59402600   -0.22688700
 H                  0.13513400    0.37147100   -1.97243000
84
4R_3_trans_diastereomer
 C                 -2.61700600    3.46024900    0.46502200
 C                 -2.25818400    2.25309800   -0.14976000
 C                 -2.72922200    1.98634700   -1.44000900
 C                 -3.53621800    2.90682600   -2.10688000
 C                 -3.87668500    4.10949900   -1.49134100
 C                 -3.41544500    4.38450700   -0.20360800
 P                 -1.20108400    0.98343500    0.66786000
 C                 -2.34322500    0.24801000    1.91518400
 C                 -3.72237600    0.48169700    1.93729100
 C                 -4.53316800   -0.16087100    2.87232900
 C                 -3.97878900   -1.04107600    3.79848300
 C                 -2.60567500   -1.28559200    3.78006200
 C                 -1.79701600   -0.65278800    2.84141500
 Co                 0.11245100   -0.45803400   -0.49275000
 C                  1.56093400   -3.04427700   -0.49383500
 C                  0.46712200   -2.30614800    0.28769600
 C                 -0.86604200   -2.22508500   -0.18500100
 C                 -1.37696300   -3.05704400   -1.35260700
 C                 -0.20435700   -3.47811000   -2.25936400
 C                  0.93851100   -4.08041400   -1.43898300
 C                  2.57653200   -3.68361100    0.45620900
 O                 -1.93384200   -4.24499200   -0.72155500
 C                 -2.50770200   -2.33935600   -2.15415300
 C                 -3.60974400   -1.80189500   -1.23203400
 P                  1.82717600    0.66718000    0.26721500
 C                  1.27789800    1.31775100    1.93143200
 C                 -0.07103200    2.02694700    1.75546000
 C                  3.44348800   -0.13896600    0.60399200
 C                  3.93753400   -0.38747200    1.88897500
 C                  5.13669700   -1.07880800    2.06419300
 C                  5.85793900   -1.52486600    0.95993400
 C                  5.37643200   -1.27550300   -0.32588500
 C                  4.17833600   -0.59227600   -0.50107100
 C                  2.35312900    2.26445100   -0.52128800
 C                  3.60283200    2.84749100   -0.27418000
 C                  3.92998500    4.08242400   -0.82937500
 C                  3.00864300    4.75867800   -1.62897400
 C                  1.75979300    4.19116400   -1.87382100
 C                  1.43739500    2.94988100   -1.32793100
 C                 -3.13248200   -3.22975500   -3.24083900
 H                 -4.16887700    1.16310600    1.22356700
 H                 -5.60096400    0.02875500    2.87450600
 H                 -4.61152700   -1.54073900    4.52319300
 H                 -2.16666400   -1.98056100    4.48712300
 H                 -0.73757800   -0.88044200    2.81182600
 H                 -2.27881900    3.68050900    1.47097500
 H                 -3.68183400    5.31732800    0.28095300
 H                 -4.49927100    4.82949700   -2.01048000
 H                 -3.89440400    2.68551800   -3.10605300
 H                 -2.46050300    1.05354800   -1.92113700
 H                  2.02759800    1.98917700    2.35752100
 H                  1.17023000    0.45167300    2.58853200
 H                 -0.54352600    2.22959400    2.71780500
 H                  0.07939000    2.97755900    1.23919300
 H                  4.32722300    2.32962400    0.34398000
 H                  4.90489600    4.51707900   -0.63723100
 H                  3.26431600    5.72030900   -2.05974000
 H                  1.03607900    4.70978200   -2.49277400
 H                  0.46683500    2.51161900   -1.53251600
 H                  3.39527200   -0.04834600    2.76244800
 H                  5.50504600   -1.26778700    3.06643000
 H                  6.78756600   -2.06501600    1.09805500
 H                  5.93136700   -1.62086400   -1.19092600
 H                  3.80426600   -0.40777100   -1.50280400
 H                 -0.61178500   -0.26255600   -1.98219800
 H                  1.71083100   -4.48727100   -2.10166400
 H                  0.63562300   -2.25966200    1.36176200
 H                  0.15269500   -2.60085900   -2.81312400
 H                 -0.55295100   -4.20192900   -3.00250000
 H                 -1.63227700   -2.09485300    0.57261900
 H                  0.53989100   -4.91232700   -0.84906400
 H                 -2.03573900   -1.48899800   -2.65863000
 H                 -2.22481100   -4.84048400   -1.42127300
 H                  3.36291200   -4.20472800   -0.09875700
 H                  3.05443900   -2.92795800    1.08269100
 H                  2.08073500   -4.40962400    1.10934600
 H                 -4.01344200   -2.61101600   -0.61806400
 H                 -3.23563700   -1.02834000   -0.56220100
 H                 -4.42820200   -1.37202700   -1.81722500
 H                 -3.65716000   -4.08459500   -2.79983500
 H                 -3.87526000   -2.66396900   -3.80983200
 H                 -2.39569800   -3.60904600   -3.95208000
 H                  2.11528000   -2.33556300   -1.12435800
 H                  0.02642100    0.26964300   -2.01793000
  84
TS4-5R_3_trans_diastereomer
 C                  3.38404000   -1.51180600   -2.23304900
 C                  3.44329300   -0.71983600   -1.07833400
 C                  4.56482500   -0.82134200   -0.24593000
 C                  5.61159200   -1.68153800   -0.57225600
 C                  5.55220000   -2.45258800   -1.73136000
 C                  4.43389100   -2.36527500   -2.56027800
 P                  1.97967700    0.28195000   -0.59651900
 C                  2.73684600    1.68543200    0.33571000
 C                  3.79081800    2.45295700   -0.18216600
 C                  4.28260000    3.54482500    0.52587300
 C                  3.72982100    3.88418700    1.76300500
 C                  2.68696000    3.12591600    2.28798700
 C                  2.19403700    2.03161600    1.57614400
 Co                 0.15242000   -1.00792300    0.01898900
 C                 -0.25343700   -0.90567900    2.04485300
 C                  0.50842700   -2.07248200    1.74605500
 C                 -0.12383200   -3.47755100    1.77385800
 C                 -1.34235500   -3.49628200    2.69902600
 C                 -2.30003900   -2.35784500    2.34481500
 C                 -1.66137900   -0.98559400    2.62697400
 C                  0.92214800   -4.52854900    2.15012900
 O                 -1.44850800   -0.88011600    4.06644200
 C                 -2.56310800    0.19100000    2.15922400
 C                 -4.00251700    0.12335200    2.69317900
 P                 -1.05660800    0.32063800   -1.26044400
 C                  0.08541300    0.76313300   -2.67734200
 C                  1.49101100    1.16014400   -2.19834200
 C                 -2.45593100   -0.47542200   -2.15185900
 C                 -3.11496000    0.14391700   -3.22233700
 C                 -4.14883400   -0.50981000   -3.88688200
 C                 -4.54005500   -1.78827400   -3.48706200
 C                 -3.88828800   -2.41344900   -2.42656100
 C                 -2.84866900   -1.76043000   -1.76691900
 C                 -1.74343900    1.97391900   -0.78385000
 C                 -3.11568300    2.24422800   -0.72232200
 C                 -3.57772300    3.49092700   -0.30258300
 C                 -2.67729100    4.48896400    0.06239300
 C                 -1.30893400    4.22576800    0.02137000
 C                 -0.84842900    2.97848100   -0.38844000
 C                 -1.94352800    1.54462700    2.52241100
 H                 -3.83241100    1.48082600   -0.99698700
 H                 -4.64496600    3.67862100   -0.25973700
 H                 -3.03794000    5.45828000    0.38732100
 H                 -0.59661600    4.98569100    0.32258500
 H                  0.21565500    2.78555100   -0.36093900
 H                 -2.82847400    1.14288300   -3.53069200
 H                 -4.65053800   -0.02234800   -4.71534200
 H                 -5.34752800   -2.29467800   -4.00385200
 H                 -4.18282300   -3.40932900   -2.11553600
 H                 -2.32179600   -2.25341100   -0.95851800
 H                  2.23649100    0.95033900   -2.96742200
 H                  1.53516700    2.23076800   -1.99768700
 H                 -0.35604900    1.55093600   -3.29148100
 H                  0.12711700   -0.15396100   -3.26693700
 H                  4.62575900   -0.22340700    0.65591900
 H                  6.47492700   -1.74678700    0.08081500
 H                  6.36795900   -3.12004200   -1.98512200
 H                  4.37562300   -2.96791100   -3.45998200
 H                  2.50711200   -1.47537900   -2.86966000
 H                  4.23010100    2.18946300   -1.13814400
 H                  5.09729200    4.13160400    0.11601100
 H                  4.11433000    4.73565900    2.31321700
 H                  2.25350900    3.38237500    3.24798400
 H                  1.37769900    1.44625400    1.97809000
 H                  0.29007900   -1.71440700   -1.31734900
 H                 -1.84933200   -4.46426700    2.62172600
 H                  1.55295000   -2.05368600    2.04824100
 H                 -2.58400900   -2.41493000    1.28698400
 H                 -3.22222700   -2.45100500    2.92486100
 H                  0.30621600   -0.10368400    2.51190100
 H                 -1.02206100   -3.37278100    3.73852600
 H                 -2.61641700    0.11162300    1.07045600
 H                 -2.31272800   -0.91034300    4.49279900
 H                  0.49149500   -5.53425200    2.14350800
 H                  1.76096300   -4.51361200    1.44752800
 H                  1.31710500   -4.33624600    3.15314900
 H                 -1.82733000    1.62544300    3.60594700
 H                 -0.96461900    1.67276100    2.06396000
 H                 -2.57450400    2.36398900    2.17308100
 H                 -4.03207100    0.15546200    3.78895900
 H                 -4.56862100    0.98867300    2.33756400
 H                 -4.53287700   -0.77279100    2.36495300
 H                 -0.48983400   -3.71969000    0.76914500
 H                  1.00798800   -2.20006800    0.10957100
84
5R_3_trans_diastereomer
 C                  1.84809000    2.66517200   -1.67719900
 C                  2.44237700    2.27089300   -0.47547500
 C                  3.46808800    3.05654800    0.07053300
 C                  3.88343100    4.21826100   -0.57215300
 C                  3.27908300    4.60951900   -1.76860300
 C                  2.26468200    3.83130600   -2.31984600
 P                  1.82345400    0.76302900    0.38550600
 C                  3.34573300   -0.21309700    0.72615800
 C                  3.34567300   -1.14835300    1.76979600
 C                  4.43466700   -1.99262500    1.96593200
 C                  5.53525100   -1.92605400    1.11227000
 C                  5.53696700   -1.01143700    0.06082200
 C                  4.45013900   -0.16121600   -0.13311600
 Co                 0.08488100   -0.36622700   -0.37895400
 C                 -1.15507500   -1.80243700   -0.83591700
 C                 -0.28301900   -2.44061700    0.22023100
 C                  0.91894200   -3.29515500   -0.23876300
 C                  0.57676900   -4.07078100   -1.51225000
 C                  0.04914200   -3.13656700   -2.60406500
 C                 -1.28005500   -2.47815000   -2.19022500
 C                  1.40335900   -4.20671800    0.89002500
 O                 -2.27293400   -3.53338600   -1.99228000
 C                 -1.79949100   -1.48482300   -3.27295500
 C                 -2.06060900   -2.15354600   -4.63251900
 P                 -1.19519400    0.94300800    0.98984600
 C                 -0.04845000    2.10389800    1.91619300
 C                  1.34487000    1.47079900    2.05241100
 C                 -2.42854600    2.10955500    0.28817600
 C                 -3.47051100    2.66795500    1.03862900
 C                 -4.34156300    3.58395400    0.45420000
 C                 -4.17543100    3.95480000   -0.88070900
 C                 -3.13752600    3.40517100   -1.63115100
 C                 -2.26840800    2.48337300   -1.05097100
 C                 -2.11699000    0.03711300    2.28931900
 C                 -3.31021100   -0.61095700    1.93397600
 C                 -3.95955400   -1.44684200    2.83692800
 C                 -3.42466900   -1.65870500    4.10784800
 C                 -2.23708000   -1.02569700    4.46850600
 C                 -1.58522400   -0.18713700    3.56565700
 C                 -3.06588000   -0.75355700   -2.80819400
 H                 -3.73506000   -0.45406200    0.94922900
 H                 -4.88201100   -1.93666200    2.54611800
 H                 -3.92890200   -2.31303300    4.80971000
 H                 -1.81509600   -1.18346600    5.45502700
 H                 -0.66238100    0.29261400    3.86878700
 H                 -3.60512700    2.37798300    2.07457300
 H                 -5.14949600    4.00870500    1.03971000
 H                 -4.85644300    4.66634900   -1.33426600
 H                 -3.01001200    3.68480300   -2.67096600
 H                 -1.47297500    2.02723900   -1.63045300
 H                  2.08416900    2.19190800    2.40635800
 H                  1.32132000    0.63503600    2.75519000
 H                 -0.46782300    2.39612300    2.88154700
 H                  0.01199900    3.00375700    1.29829500
 H                  3.95390100    2.75287200    0.99154700
 H                  4.67855300    4.81774000   -0.14298400
 H                  3.60239000    5.51625000   -2.26763800
 H                  1.79516700    4.12892900   -3.25080600
 H                  1.06405800    2.04523400   -2.09747500
 H                  2.48697400   -1.23455900    2.42586000
 H                  4.41945800   -2.70874300    2.77977900
 H                  6.38129600   -2.58699800    1.26181100
 H                  6.38504900   -0.95876600   -0.61275800
 H                  4.46076400    0.54459100   -0.95496800
 H                  1.46655300   -4.60414000   -1.86441900
 H                 -0.87247600   -2.94917600    0.98987000
 H                  0.78168800   -2.34779900   -2.81153100
 H                 -0.08895600   -3.69933400   -3.53203700
 H                 -2.15929800   -1.64125000   -0.44695800
 H                 -0.18813100   -4.82203400   -1.28905000
 H                 -1.00374300   -0.74478600   -3.39517700
 H                 -2.34855000   -4.02445900   -2.81822000
 H                  2.30176300   -4.75701000    0.59537500
 H                  1.64514000   -3.63008500    1.78751500
 H                  0.62866300   -4.93444300    1.15336700
 H                 -3.84053700   -1.47739000   -2.53951000
 H                 -2.86663500   -0.12302500   -1.94219400
 H                 -3.45675000   -0.11253500   -3.60424700
 H                 -2.86353300   -2.89697200   -4.56577600
 H                 -2.38389500   -1.40597600   -5.36228200
 H                 -1.17427100   -2.64392800   -5.04118400
 H                  1.74170400   -2.61258100   -0.49077200
 H                  0.04549800    0.29612300   -1.73694300
 H                  0.16997400   -1.60146800    0.89162800
  84
TS5-6R_3_trans_diastereomer
 C                  4.00743200   -0.73541600   -0.50693300
 C                  2.76133500   -1.28103500   -0.17825700
 C                  2.30215800   -2.39429300   -0.90010400
 C                  3.08230900   -2.96189200   -1.90216000
 C                  4.32822400   -2.41606700   -2.21616100
 C                  4.78383400   -1.29937900   -1.51963700
 P                  1.58812300   -0.44066600    0.97960400
 C                  2.72177000    0.50835400    2.09349500
 C                  2.48776300    1.87658100    2.24974200
 C                  3.29636200    2.64271600    3.08971700
 C                  4.34387200    2.04225500    3.78418200
 C                  4.58511200    0.67464200    3.63506000
 C                  3.78052300   -0.08721900    2.79281200
 Co                -0.05989300    0.43055200   -0.09532100
 C                 -1.06365100    1.70642300   -1.24564500
 C                 -0.24555000    0.87240500   -2.24191000
 C                  1.12246700    1.45487000   -2.64488500
 C                  0.98411000    2.93211500   -3.01020200
 C                  0.34913500    3.72169700   -1.86164300
 C                 -1.06153900    3.22297500   -1.51868700
 O                 -1.83665100    3.46134100   -2.72110700
 C                 -1.67953400    4.02654800   -0.33229100
 C                 -1.76617700    5.53024900   -0.63202700
 C                  1.77029800    0.61116200   -3.74306000
 P                 -1.36364400   -1.17134800    0.73315900
 C                 -0.52756500   -1.65325300    2.33101900
 C                  0.97773600   -1.83529800    2.08981400
 C                 -1.47371200   -2.75363100   -0.21252200
 C                 -1.24049000   -4.02285900    0.32956000
 C                 -1.25805800   -5.15692000   -0.48253400
 C                 -1.52631500   -5.04118800   -1.84472000
 C                 -1.77571600   -3.78322300   -2.39446800
 C                 -1.73851900   -2.65135300   -1.58616800
 C                 -3.09552500   -0.88470200    1.29512300
 C                 -4.18297400   -1.68190500    0.92152700
 C                 -5.47274100   -1.35871100    1.34285400
 C                 -5.69110100   -0.24287300    2.14788700
 C                 -4.61171200    0.55589200    2.52785800
 C                 -3.32564600    0.24120500    2.10002000
 C                 -3.06571900    3.49967300    0.07079000
 H                 -1.90754800   -1.67353000   -2.02459100
 H                 -1.98666800   -3.68385300   -3.45337200
 H                 -1.53982600   -5.92363800   -2.47427600
 H                 -1.06441600   -6.13142700   -0.04795600
 H                 -1.03955300   -4.13930400    1.38720400
 H                 -4.02492000   -2.55602600    0.30094900
 H                 -6.30687500   -1.98402300    1.04346100
 H                 -6.69442500    0.00572200    2.47495500
 H                 -4.77327400    1.42943800    3.14978100
 H                 -2.49383900    0.88155000    2.37599600
 H                  1.53146300   -1.83312100    3.03002900
 H                  1.17491600   -2.78374800    1.58682400
 H                 -0.98678800   -2.53156600    2.79046700
 H                 -0.70295300   -0.80678300    2.99914600
 H                  3.98418900   -1.14553500    2.66728000
 H                  5.40171700    0.20580900    4.17322300
 H                  4.97236300    2.63470100    4.43984800
 H                  3.10585800    3.70432800    3.20278900
 H                  1.65943100    2.32493500    1.70914200
 H                  1.31612700   -2.80120800   -0.70217700
 H                  2.71178700   -3.82432700   -2.44533100
 H                  4.93288300   -2.85319900   -3.00270100
 H                  5.74609000   -0.86230100   -1.76324700
 H                  4.37260500    0.13462300    0.02546600
 H                  1.96958100    3.34751700   -3.24695300
 H                 -0.84767800    0.64860800   -3.12898400
 H                  0.96906800    3.63473500   -0.96185500
 H                  0.29866500    4.77823700   -2.12779200
 H                 -2.10384200    1.37235800   -1.23325400
 H                  0.36247300    3.03700800   -3.90505400
 H                 -1.00774200    3.87609400    0.52094400
 H                 -2.67343200    2.99466700   -2.62725900
 H                  2.75825000    1.00063000   -4.00456900
 H                  1.89703500   -0.42473400   -3.41431100
 H                  1.15506800    0.61389200   -4.64935500
 H                 -3.77858400    3.58781200   -0.75670800
 H                 -3.03863400    2.45823900    0.39152700
 H                 -3.46671300    4.08828300    0.90039700
 H                 -2.31773900    5.69564500   -1.56074700
 H                 -2.28835100    6.04994900    0.17622100
 H                 -0.78275300    5.99258700   -0.73622600
 H                  1.78196800    1.40596000   -1.76663400
 H                 -0.57772700    1.82335000    0.21161400
 H                 -0.04732100   -0.17504400   -1.83749300
86
TS3-4R_4_trans_diastereomer
 C                 -4.00318500    1.26642700   -1.01423500
 C                 -2.98263500    1.51868000   -0.09055200
 C                 -3.33492200    1.78996000    1.23986900
 C                 -4.66823100    1.80489800    1.63813000
 C                 -5.67506200    1.53054500    0.71210200
 C                 -5.33881300    1.26323600   -0.61309200
 P                 -1.17858900    1.41768500   -0.47171800
 C                 -0.71017200    3.17005100   -0.80821600
 C                 -1.61908800    4.23215800   -0.75132700
 C                 -1.19790600    5.53488500   -1.01842700
 C                  0.12956200    5.78965400   -1.35495900
 C                  1.04000400    4.73434300   -1.42053000
 C                  0.62520900    3.43563900   -1.14329400
 Co                 0.13345800    0.11132000    0.70649200
 C                  1.60677400   -0.68206400    1.72507000
 C                  1.42286300    0.34777000    2.85913600
 C                  2.63008400    1.29558000    2.96546300
 C                  3.13983800    1.68148800    1.57999100
 C                  3.80410800    0.47580400    0.88107400
 C                  3.04680200   -0.83399500    1.23472400
 C                  1.09409600   -0.28930600    4.21297200
 O                  5.12808100    0.29938500    1.45340900
 C                  3.91850300    0.68150100   -0.65751100
 C                  4.40210600    2.08738600   -1.05234100
 P                 -0.62923100   -1.59105700   -0.54981800
 C                 -1.39935200   -0.83425500   -2.09286100
 C                 -1.09665700    0.66679200   -2.17584600
 C                 -1.95703600   -2.79910900   -0.10766400
 C                 -3.09237100   -2.25520100    0.51271000
 C                 -4.17327500   -3.06355200    0.85095500
 C                 -4.13175600   -4.43262600    0.58703600
 C                 -3.00971600   -4.98173300   -0.03044400
 C                 -1.93081000   -4.17102700   -0.38204100
 C                  0.78102500   -2.60817200   -1.12435800
 C                  1.46904000   -2.30632300   -2.30444600
 C                  2.63207600   -2.99564500   -2.64219100
 C                  3.12837200   -3.98931000   -1.80188600
 C                  2.46024200   -4.28359700   -0.61331500
 C                  1.30171600   -3.59292600   -0.27254600
 C                  4.82431300   -0.36961800   -1.31432800
 H                 -3.13580100   -1.19148800    0.71843300
 H                 -5.04438600   -2.62414800    1.32406800
 H                 -4.96917700   -5.06578000    0.85781900
 H                 -2.97479900   -6.04354700   -0.24852400
 H                 -1.07408200   -4.60988900   -0.87802300
 H                  0.80364900   -3.81343700    0.66443400
 H                  2.84916900   -5.04281500    0.05577500
 H                  4.03651700   -4.52037400   -2.06273800
 H                  3.15628000   -2.74659900   -3.55788200
 H                  1.11160600   -1.52183200   -2.96053500
 H                 -0.06867700    0.84368800   -2.49608800
 H                 -1.75763600    1.18160200   -2.87677000
 H                 -2.47250300   -0.99193600   -1.97688200
 H                 -1.09063800   -1.36786900   -2.99402700
 H                 -2.65580600    4.04749000   -0.49691200
 H                 -1.91134100    6.34988500   -0.96523100
 H                  0.45412800    6.80310000   -1.56253500
 H                  2.07596900    4.92254600   -1.68029600
 H                  1.33669700    2.61871100   -1.17049800
 H                 -3.76916900    1.06508700   -2.05203800
 H                 -6.11641500    1.05208900   -1.33860000
 H                 -6.71377800    1.52612200    1.02212500
 H                 -4.92064400    2.02020200    2.67028800
 H                 -2.55535500    1.98880100    1.96854400
 H                  1.12799600    0.66296300   -0.26855800
 H                  2.35755800    2.18416200    3.54488400
 H                  1.27163200   -1.67190300    2.06454400
 H                  2.30039700    2.03844400    0.97871200
 H                  3.86437400    2.49952800    1.64756600
 H                  3.04725000   -1.51233400    0.38134000
 H                  3.65278400   -1.32266200    2.00920400
 H                  3.43717600    0.79326000    3.51050600
 H                  2.89858600    0.55477900   -1.03592000
 H                  5.63250800    1.10006700    1.27243700
 H                  0.90684400    0.46804600    4.98236800
 H                  0.21413500   -0.93561600    4.15549900
 H                  1.93537300   -0.90717600    4.54181800
 H                  5.85775000   -0.24917100   -0.98005400
 H                  4.51392000   -1.38758400   -1.07807800
 H                  4.80169100   -0.26265000   -2.40322000
 H                  5.40058000    2.29659100   -0.65024000
 H                  4.47575600    2.16994700   -2.14067500
 H                  3.73161400    2.87606200   -0.70618600
 H                  0.55239900    1.01236500    2.60944900
 H                 -1.57538400   -0.19055300    2.30022500
 H                 -1.32393600   -0.80634600    2.64406100
  86
4R_4_trans_diastereomer
 C                 -3.99561600    1.41418100   -0.98812000
 C                 -2.98508300    1.56476800   -0.03177100
 C                 -3.35221300    1.75871600    1.30714100
 C                 -4.69157800    1.79284200    1.68332200
 C                 -5.68934800    1.61835400    0.72415900
 C                 -5.33786600    1.43098100   -0.61066600
 P                 -1.18055600    1.45350800   -0.40352000
 C                 -0.68520500    3.20186800   -0.70569600
 C                 -1.59099000    4.26824000   -0.69915700
 C                 -1.14852300    5.56793600   -0.94479300
 C                  0.19710300    5.81465100   -1.20824000
 C                  1.10481800    4.75523800   -1.22017200
 C                  0.66826900    3.45941000   -0.96353000
 Co                 0.10938300    0.12553900    0.80777400
 C                  1.71530000   -0.65402500    1.75059400
 C                  1.89494300    0.21607200    3.03570500
 C                  3.16636100    1.08129200    2.95951500
 C                  3.39758800    1.57207100    1.53134200
 C                  3.85562300    0.40108200    0.64090300
 C                  3.04726300   -0.87305600    1.01141000
 C                  1.87272000   -0.63620300    4.30980100
 O                  5.23187500    0.08632600    0.98911600
 C                  3.77100500    0.73197200   -0.87695200
 C                  4.29105900    2.13452200   -1.23347700
 P                 -0.70561100   -1.56241700   -0.52979900
 C                 -1.46004500   -0.76273100   -2.05663000
 C                 -1.10224500    0.72672100   -2.11809700
 C                 -2.07794200   -2.70301200   -0.06013200
 C                 -3.11749100   -2.13859700    0.69362400
 C                 -4.22817900   -2.89865700    1.04960900
 C                 -4.31021900   -4.23736100    0.66784200
 C                 -3.28202200   -4.80619700   -0.08215200
 C                 -2.17472100   -4.04347800   -0.45026400
 C                  0.63507200   -2.65266400   -1.13059300
 C                  1.31667900   -2.39678200   -2.32439200
 C                  2.42582800   -3.16079500   -2.68296900
 C                  2.87626600   -4.17914900   -1.84687400
 C                  2.21485400   -4.42727600   -0.64364900
 C                  1.10761700   -3.66640000   -0.28455100
 C                  4.49930300   -0.31383300   -1.73234600
 H                 -3.06423200   -1.09728100    0.99259300
 H                 -5.02574500   -2.44555600    1.62775800
 H                 -5.17053600   -4.83303800    0.95162100
 H                 -3.34324400   -5.84489100   -0.38791300
 H                 -1.38739600   -4.49342500   -1.04283100
 H                  0.61017300   -3.85454300    0.66003500
 H                  2.56918900   -5.20707000    0.02090300
 H                  3.74389500   -4.76714100   -2.12298400
 H                  2.94585500   -2.94871600   -3.61018500
 H                  0.99807900   -1.59170700   -2.97565300
 H                 -0.06484200    0.86858300   -2.42608900
 H                 -1.73532700    1.27474000   -2.81934100
 H                 -2.53778400   -0.88261500   -1.93639000
 H                 -1.17578800   -1.29243200   -2.96792900
 H                 -2.64061300    4.08839900   -0.50008100
 H                 -1.85889300    6.38715600   -0.93159900
 H                  0.53789400    6.82595800   -1.39935600
 H                  2.15469000    4.93756300   -1.42112500
 H                  1.37645200    2.64045100   -0.94909700
 H                 -3.74837800    1.27725100   -2.03329300
 H                 -6.10824900    1.29787900   -1.36182600
 H                 -6.73325100    1.62898500    1.01604900
 H                 -4.95591800    1.94628300    2.72346800
 H                 -2.57970800    1.87799900    2.05985700
 H                  1.07381100    0.56775000   -0.23253400
 H                  3.08602100    1.92197600    3.65694700
 H                  1.39907800   -1.65740200    2.06674800
 H                  2.46932500    1.99463400    1.13394700
 H                  4.15284600    2.36464800    1.50641500
 H                  2.86005600   -1.47339300    0.12156900
 H                  3.72125500   -1.46845900    1.64157100
 H                  4.04101300    0.49753700    3.26693000
 H                  2.70333800    0.69353500   -1.11741700
 H                  5.76424300    0.86853600    0.80730100
 H                  2.00226000   -0.02490700    5.21078500
 H                  0.92630700   -1.17926200    4.40390900
 H                  2.68054000   -1.37519200    4.28422700
 H                  5.57760900   -0.26652800   -1.56249600
 H                  4.17206300   -1.32785700   -1.50440400
 H                  4.31181500   -0.13367500   -2.79567200
 H                  5.35021300    2.24884300   -0.97391600
 H                  4.20867200    2.30602100   -2.31081700
 H                  3.73842300    2.92901200   -0.72888200
 H                  1.05920900    0.92831300    3.12060600
 H                 -0.92779400    0.16916600    2.15465900
 H                 -0.66276100   -0.58685100    2.14243000
86
TS4-5R_4_trans_diastereomer
 Co                -0.01836000    0.12785100    0.75608800
 P                 -1.21583400    1.54405300   -0.39308500
 P                 -0.90257000   -1.55509600   -0.50787500
 C                 -1.40611900    0.75536900   -2.07325100
 C                 -2.97045000    1.91925500    0.03896300
 C                 -0.45216500    3.18030000   -0.74734000
 H                 -0.81008700   -0.07093600    2.16649400
 H                  0.87492700    0.38510500   -0.44635100
 C                 -1.84698700   -0.70542000   -1.89257200
 C                  0.37273100   -2.56018300   -1.36037900
 C                 -2.13830000   -2.80892900    0.03280400
 H                 -0.42622600    0.81565800   -2.54762500
 H                 -2.11871700    1.30812100   -2.68816800
 C                 -3.48031100    1.44790800    1.25132200
 C                 -3.82052300    2.61830900   -0.83042100
 C                 -1.01118400    4.38363600   -0.30201800
 C                  0.79028300    3.21014300   -1.39790500
 H                  0.15255500   -0.43179900    2.18606500
 H                 -2.89404500   -0.73460000   -1.58117400
 H                 -1.76252100   -1.27279800   -2.82207000
 C                  0.85781300   -3.72771200   -0.75634800
 C                  1.00104800   -2.08941600   -2.51952500
 C                 -2.51289400   -3.89736300   -0.76636700
 C                 -2.75983700   -2.62624500    1.27200900
 C                 -4.81561200    1.66407000    1.59075600
 H                 -2.82243400    0.90675400    1.92239900
 C                 -5.15304600    2.83396900   -0.49273100
 H                 -3.43998600    3.00668500   -1.76860300
 C                 -0.34951100    5.59217400   -0.51780300
 H                 -1.96189900    4.38181300    0.21668700
 C                  1.44328900    4.41816500   -1.61993100
 H                  1.25937900    2.28314200   -1.70493400
 C                  1.60725700   -0.89301600    1.96937400
 C                  1.93693200   -4.41367600   -1.30671900
 H                  0.39101800   -4.09926900    0.14884300
 C                  2.07927600   -2.77783100   -3.07016600
 H                  0.66343900   -1.17499300   -2.99194100
 C                 -3.49441300   -4.78343400   -0.33221300
 H                 -2.02690000   -4.05395300   -1.72294700
 C                 -3.74463500   -3.51329800    1.70574300
 H                 -2.46455700   -1.78851900    1.89437500
 C                 -5.65364700    2.35452800    0.71895300
 H                 -5.19911200    1.29085400    2.53367600
 H                 -5.80115700    3.37542100   -1.17277500
 C                  0.87510900    5.61434500   -1.18071300
 H                 -0.79414100    6.51598700   -0.16481800
 H                  2.40187900    4.42334100   -2.12638200
 C                  2.77786700   -1.02444000    0.97648700
 C                  2.07647800   -0.19321200    3.26232800
 H                  1.27677300   -1.91039100    2.21039000
 C                  2.55172900   -3.94107900   -2.46574100
 H                  2.30182500   -5.31449500   -0.82614000
 H                  2.55804500   -2.39809600   -3.96575400
 C                 -4.11274800   -4.59183600    0.90468500
 H                 -3.77734400   -5.62384000   -0.95648800
 H                 -4.21910700   -3.36403000    2.66923500
 H                 -6.69285800    2.52042500    0.97974400
 H                  1.38801400    6.55470600   -1.34775900
 C                  3.61265400    0.27053600    0.76554500
 H                  2.40473700   -1.39501300    0.02697800
 H                  3.47972800   -1.78081500    1.34719200
 C                  3.12496200   -1.02469300    4.02510300
 C                  2.61334500    1.23191500    2.94079400
 H                  1.21311300   -0.08421900    3.93017600
 H                  3.39697100   -4.47097400   -2.88962800
 H                 -4.87590600   -5.28423400    1.24210900
 C                  2.94686100    1.47094500    1.45555000
 C                  3.83298800    0.51926400   -0.75601000
 O                  4.89122100    0.02441800    1.41154700
 H                  4.06063900   -1.08107400    3.46689800
 H                  3.34117800   -0.56638100    4.99640000
 H                  2.76238900   -2.04172200    4.20727600
 H                  1.88020200    1.98541100    3.24548800
 H                  3.50863400    1.41559100    3.54154100
 H                  3.59791500    2.34761400    1.37904900
 H                  2.04198100    1.71893700    0.89651200
 C                  4.63547500   -0.62166400   -1.39862700
 C                  4.50190100    1.86528300   -1.07475300
 H                  2.82655900    0.52825100   -1.19039900
 H                  5.37706100    0.85615600    1.42180900
 H                  5.63701400   -0.67037100   -0.96450000
 H                  4.73287700   -0.46008900   -2.47643500
 H                  4.15846800   -1.59189100   -1.25383200
 H                  4.67332000    1.95593000   -2.15151100
 H                  5.48102000    1.94975700   -0.58895500
 H                  3.89366600    2.71717900   -0.76578900
  86
5R_4_trans_diastereomer
 C                 -1.43537000    3.29413300   -1.56351900
 C                 -0.83197000    2.97169900   -0.34275700
 C                 -1.40169700    3.45274000    0.84643200
 C                 -2.55525400    4.23151200    0.81188300
 C                 -3.15878500    4.53457900   -0.40870900
 C                 -2.59544600    4.06677800   -1.59401600
 P                  0.60994200    1.84374100   -0.17904500
 C                  2.04675500    2.96070800    0.07759000
 C                  2.05897100    4.29678900   -0.33817200
 C                  3.20156700    5.07481500   -0.16614200
 C                  4.34433300    4.52454500    0.41403700
 C                  4.33982600    3.19449900    0.83072800
 C                  3.19469800    2.41831400    0.66859300
 Co                 0.49649700    0.09360200    1.17775700
 C                 -2.18833000   -2.57345000    1.38459700
 C                 -2.82079000   -2.23677900    2.74166700
 C                 -3.01286600   -0.71679300    2.84972200
 C                 -3.85424100   -0.17984900    1.68651400
 C                 -3.21129100   -0.50022700    0.32388000
 C                 -2.97456000   -2.00926500    0.19565400
 C                 -1.96495700   -2.77500700    3.89169100
 O                 -1.89523900    0.11182400    0.30366000
 C                 -4.01406000    0.11765100   -0.85765600
 C                 -3.29206600   -0.06134100   -2.20069800
 P                  1.43687600   -1.08884600   -0.42804300
 C                  1.94572000    0.07621000   -1.81035300
 C                  0.93559100    1.22741800   -1.91474400
 C                  0.45634600   -2.39708500   -1.26758800
 C                  0.28598700   -3.61907400   -0.60455900
 C                 -0.51229000   -4.61539100   -1.15503100
 C                 -1.16178000   -4.40249800   -2.37154800
 C                 -1.00275000   -3.18808200   -3.03413800
 C                 -0.19955900   -2.18938600   -2.48499000
 C                  3.02329800   -1.93502600   -0.05117200
 C                  3.57401100   -1.78569900    1.22526300
 C                  4.80228600   -2.37017900    1.53290000
 C                  5.48251900   -3.11166400    0.56953000
 C                  4.93306000   -3.27218500   -0.70392700
 C                  3.70870800   -2.68746000   -1.01329900
 C                 -5.46549600   -0.37256400   -0.96276800
 H                  0.77490600   -3.78283800    0.34898800
 H                 -0.63522600   -5.55593900   -0.63002900
 H                 -1.78955600   -5.17719500   -2.79678100
 H                 -1.50843100   -3.01144300   -3.97683800
 H                 -0.09907800   -1.25092800   -3.01481300
 H                  3.27701400   -2.82667300   -1.99858100
 H                  5.45697000   -3.85693900   -1.45182700
 H                  6.43492100   -3.57069100    0.81017400
 H                  5.22044700   -2.25354500    2.52639000
 H                  3.02268400   -1.23030500    1.97643100
 H                  1.29978700    2.02739800   -2.56285400
 H                 -0.01968000    0.86614500   -2.30273600
 H                  2.07493500   -0.44882100   -2.75902500
 H                  2.92351600    0.46430500   -1.51204900
 H                  1.17228200    4.73235000   -0.78499400
 H                  3.19957900    6.11149500   -0.48412000
 H                  5.23233900    5.13220500    0.54656600
 H                  5.22239500    2.76300800    1.28913900
 H                  3.18722100    1.38879200    1.01117700
 H                 -1.01602900    2.93930200   -2.49636300
 H                 -3.05962200    4.29990400   -2.54566600
 H                 -4.06442400    5.12968800   -0.43505800
 H                 -2.98790600    4.59196500    1.73812700
 H                 -0.94957400    3.18519600    1.79538400
 H                 -3.48991000   -0.46141600    3.80255900
 H                 -2.08762800   -3.65773200    1.27203800
 H                 -4.85565300   -0.61964200    1.72725200
 H                 -3.98274400    0.90720400    1.77009300
 H                 -3.94771200   -2.50597600    0.12231400
 H                 -2.43223600   -2.21363200   -0.72854300
 H                 -2.02732700   -0.24120400    2.83530600
 H                 -4.04304300    1.19660700   -0.64700600
 H                 -2.01392400    1.03496800    0.55483200
 H                 -0.96780100   -2.32591100    3.85787400
 H                 -2.41167900   -2.54288200    4.86390000
 H                 -1.84936100   -3.86178100    3.82414900
 H                 -5.50819100   -1.44623600   -1.16700300
 H                 -6.03881500   -0.17721300   -0.05463200
 H                 -5.97238400    0.13680200   -1.78754900
 H                 -3.32518700   -1.10117800   -2.53693600
 H                 -3.76280700    0.55587200   -2.97120800
 H                 -2.24650500    0.23169100   -2.11104000
 H                  0.01015800    0.92015800    2.37474900
 H                  0.55086600   -1.03626900    2.20030000
 H                 -1.17988600   -2.15394400    1.36703700
 H                 -3.81421500   -2.71032700    2.78910700
72
1R_a-Styrene_Phdown-CH2first
 Co                -0.17796000   -0.11499700    0.92775800
 P                  0.92719100    0.59185500   -0.84548200
 P                 -1.99539400   -0.15374900   -0.29869000
 C                 -0.34706700    1.09677700   -2.12964700
 C                  1.97663700    2.08097600   -0.62837800
 C                  1.98380200   -0.57360300   -1.79812000
 C                 -0.39910500   -0.38476500    2.88699300
 C                  0.97318300   -0.09278400    2.55138700
 C                 -1.49363100    0.07506300   -2.09149000
 C                 -3.24844700   -1.49815500   -0.33361400
 C                 -3.02331400    1.36251900   -0.04565000
 H                 -0.72095100    2.08633900   -1.85560300
 H                  0.09678300    1.16743700   -3.12370800
 C                  1.37259000    3.31425100   -0.34485400
 C                  3.37105600    1.97662100   -0.54651100
 C                  2.56471200   -0.22060000   -3.02494700
 C                  2.21017600   -1.84995900   -1.27776700
 H                 -0.68858000   -1.37939200    3.21871500
 H                 -0.95043000    0.39324300    3.41400800
 C                  1.52760200    1.27936300    2.89658500
 C                  1.93727300   -1.18504400    2.30711800
 H                 -2.33445900    0.39741900   -2.70943000
 H                 -1.14345600   -0.89570600   -2.45621000
 C                 -3.72593200   -2.10165700   -1.50261100
 C                 -3.73007400   -1.94063400    0.90684200
 C                 -2.54731200    2.36010300    0.81212200
 C                 -4.23535200    1.56514000   -0.71662500
 C                  2.14711100    4.42163300   -0.01148800
 H                  0.29254300    3.41235800   -0.36511500
 C                  4.14329800    3.08555700   -0.20687600
 H                  3.85263900    1.02649700   -0.74265600
 C                  3.34739000   -1.13555600   -3.72114200
 H                  2.41927300    0.77569500   -3.42823600
 C                  2.99511500   -2.76690800   -1.97649000
 H                  1.79177400   -2.12236800   -0.31735300
 H                  2.20540500    1.66828700    2.13390300
 H                  2.06853400    1.26744300    3.85294600
 H                  0.71073600    1.99981100    2.99104000
 C                  3.30394800   -0.92363100    2.06086000
 C                  1.53490300   -2.54024000    2.24021900
 C                 -4.66994700   -3.12642600   -1.43081100
 H                 -3.36897600   -1.78210900   -2.47406900
 C                 -4.67995800   -2.95431300    0.97524800
 H                 -3.34762300   -1.48749400    1.81552300
 C                 -3.25989200    3.54547400    0.98630300
 H                 -1.62415800    2.20261900    1.35952900
 C                 -4.95131300    2.74579600   -0.53778900
 H                 -4.62875400    0.79305700   -1.36913300
 C                  3.53575000    4.31139100    0.05838100
 H                  1.66562800    5.36988000    0.20039300
 H                  5.22182600    2.98942100   -0.14833900
 C                  3.56103200   -2.41310600   -3.19787000
 H                  3.79507500   -0.85357400   -4.66768000
 H                  3.17033600   -3.74897500   -1.55330300
 C                  4.19864000   -1.94091100    1.75079300
 H                  3.66730400    0.09495100    2.10084800
 C                  2.43517100   -3.55624200    1.93309500
 H                  0.50034600   -2.80011900    2.42416600
 C                 -5.15066200   -3.55194400   -0.19489000
 H                 -5.02976600   -3.58976900   -2.34283700
 H                 -5.04735800   -3.28454900    1.94041900
 C                 -4.46281800    3.74001500    0.31098400
 H                 -2.87999200    4.30957800    1.65515600
 H                 -5.89208000    2.88972400   -1.05749100
 H                  4.13807600    5.17303800    0.32263900
 H                  4.17391800   -3.12448000   -3.74022600
 C                  3.77607800   -3.26899000    1.68008400
 H                  5.23838200   -1.69405800    1.56133500
 H                  2.08314000   -4.58211300    1.89139000
 H                 -5.88485500   -4.34788100   -0.14191200
 H                 -5.02212100    4.65830100    0.44986700
 H                  4.47596900   -4.06042600    1.43786000
  74
TS12R_a-Styrene_Phdown-CH2first
 Co                -0.22146700    0.68681700    0.91951300
 P                  1.08630700    0.84979100   -0.84831500
 P                 -1.90017700    0.38875400   -0.44926300
 C                 -0.03156600    1.61867100   -2.13588800
 C                  2.55969700    1.94185700   -0.75523800
 C                  1.73543000   -0.64704100   -1.69999200
 C                 -0.65960300    0.70519100    2.87160900
 C                  0.75489700    0.53299800    2.65697100
 C                 -1.33657100    0.80349200   -2.20688900
 C                 -2.39190500   -1.38463700   -0.51269100
 C                 -3.51442800    1.26206400   -0.28528100
 H                 -0.25153100    2.62833200   -1.77994400
 H                  0.44600600    1.70883700   -3.11326500
 C                  2.45428100    3.33490700   -0.85104900
 C                  3.79461400    1.37813500   -0.40342900
 C                  2.13238200   -0.64023900   -3.04412400
 C                  1.85309000   -1.82754200   -0.96150300
 H                 -1.26202300   -0.11748500    3.25040400
 H                 -0.97745200    1.66517000    3.27552900
 C                  1.71404000    1.65267900    3.01908100
 C                  1.30762600   -0.83557900    2.55919700
 H                 -2.11478200    1.36328700   -2.72721200
 H                 -1.17591600   -0.12649700   -2.75466600
 C                 -1.59936600   -2.32464100   -1.18365300
 C                 -3.46301400   -1.83710400    0.26929800
 C                 -3.74466400    1.98960700    0.88595300
 C                 -4.51600300    1.20139200   -1.26335500
 C                  3.56384000    4.14499800   -0.61649300
 H                  1.50932000    3.79880100   -1.10678900
 C                  4.89973500    2.19023100   -0.16701600
 H                  3.88773000    0.30208100   -0.31206200
 C                  2.61391400   -1.80179500   -3.64065000
 H                  2.07562500    0.27113400   -3.62774700
 C                  2.34540300   -2.98832000   -1.55631800
 H                  1.54950200   -1.84315500    0.07523000
 H                  2.51423000    1.77467500    2.28302600
 H                  2.18280000    1.48490600    3.99909600
 H                  1.17706400    2.60202300    3.07478400
 C                  2.69888700   -1.07794700    2.56076100
 C                  0.47161900   -1.96718700    2.39358000
 C                 -1.88040200   -3.68519900   -1.08525900
 H                 -0.74179700   -2.00866500   -1.76377500
 C                 -3.74215800   -3.19776400    0.36497100
 H                 -4.07611800   -1.12330000    0.80696100
 C                 -4.95411500    2.65903400    1.07444500
 H                 -2.97302600    2.00967000    1.64841200
 C                 -5.72078500    1.87221300   -1.07658600
 H                 -4.36118000    0.61804300   -2.16467000
 C                  4.78909000    3.57666300   -0.27357100
 H                  3.46905000    5.22196500   -0.70096900
 H                  5.84880000    1.73968700    0.10165000
 C                  2.72002900   -2.97918000   -2.89726200
 H                  2.91270700   -1.78866400   -4.68293100
 H                  2.43018300   -3.89219500   -0.96448300
 C                  3.21799100   -2.35893600    2.40283000
 H                  3.38498900   -0.24965300    2.68050600
 C                  0.99483300   -3.24660900    2.23845900
 H                 -0.60332800   -1.84281400    2.36661100
 C                 -2.95255700   -4.12697200   -0.31223900
 H                 -1.25320100   -4.39844100   -1.60830800
 H                 -4.57610600   -3.53249600    0.97193000
 C                 -5.94015900    2.60411400    0.09238500
 H                 -5.12442600    3.21993400    1.98654900
 H                 -6.49155500    1.82102200   -1.83759300
 H                  5.65029500    4.20852900   -0.08888700
 H                  3.09820400   -3.88192600   -3.36402900
 C                  2.37384200   -3.45814400    2.23987800
 H                  4.29403700   -2.50009600    2.40820700
 H                  0.31545300   -4.08182300    2.10427000
 H                 -3.16910200   -5.18633800   -0.23398100
 H                 -6.88019500    3.12492100    0.23629700
 H                  2.78131100   -4.45528500    2.11833700
 H                  0.07009000    2.92705000    1.01876800
 H                 -0.66567100    2.91609200    0.85595500
74
2R_a-Styrene_Phdown-CH2first
 Co                -0.39840000    0.70619700   -1.27180600
 P                 -1.83184600    0.49956500    0.40103700
 P                  1.23111500    1.01289200    0.40182900
 C                 -1.17611800    1.57481900    1.77806600
 C                 -3.53986800    1.10241000    0.09068200
 C                 -2.09304400   -1.08327900    1.31021900
 C                  0.13901600    0.13913400   -3.12780300
 C                 -0.32257600   -1.01976300   -2.43157300
 C                  0.28214900    1.16820300    2.02805700
 C                  2.56356100   -0.17325900    0.88758200
 C                  2.17477100    2.60217600    0.30770200
 H                 -1.22499500    2.61021800    1.43409200
 H                 -1.77917600    1.47914100    2.68383700
 C                 -3.81807400    2.47515000    0.05767400
 C                 -4.55094200    0.19990100   -0.26548100
 C                 -3.01272400   -1.21392800    2.36020400
 C                 -1.28366400   -2.17029100    0.97504500
 H                  1.18316400    0.22844800   -3.40801200
 H                 -0.53352200    0.59019500   -3.85712500
 C                 -1.75419200   -1.47051500   -2.69468200
 C                  0.64834500   -2.08082800   -2.05353100
 H                  0.77723100    1.87169700    2.69753500
 H                  0.31192600    0.18943500    2.50892000
 C                  2.22353400   -1.38550300    1.50266900
 C                  3.90723800    0.06180300    0.57032600
 C                  2.33105000    3.20212700   -0.94634300
 C                  2.78991500    3.19425900    1.41914800
 C                 -5.08502500    2.93234600   -0.29670500
 H                 -3.04603300    3.19566700    0.30134400
 C                 -5.81544100    0.65957200   -0.62537900
 H                 -4.35131200   -0.86511500   -0.25560400
 C                 -3.11566200   -2.41465000    3.05629500
 H                 -3.65593100   -0.38165700    2.62502100
 C                 -1.38496200   -3.37377400    1.67270500
 H                 -0.57370600   -2.06887500    0.16534100
 H                 -2.20082600   -1.95182200   -1.82100500
 H                 -1.80554300   -2.17996100   -3.53230000
 H                 -2.38474600   -0.61464400   -2.94598900
 C                  0.24409500   -3.41233500   -1.83939800
 C                  2.02430600   -1.80895800   -1.91289200
 C                  3.20179300   -2.32192800    1.81938700
 H                  1.18949100   -1.61724900    1.72302300
 C                  4.88569100   -0.87981500    0.88360000
 H                  4.19631900    0.98581000    0.08459700
 C                  3.07148000    4.37528200   -1.08778200
 H                  1.87310000    2.74203700   -1.81453400
 C                  3.52129200    4.37040400    1.28164900
 H                  2.71838500    2.72732100    2.39474700
 C                 -6.08815100    2.02641400   -0.63845200
 H                 -5.28729000    3.99759900   -0.30875300
 H                 -6.58778300   -0.05181600   -0.89593600
 C                 -2.30070200   -3.49684500    2.71443800
 H                 -3.83071600   -2.50886900    3.86612400
 H                 -0.74866800   -4.20633200    1.39407000
 C                  1.15987900   -4.40990400   -1.50317200
 H                 -0.79934400   -3.68291000   -1.93569400
 C                  2.93656100   -2.80090400   -1.58750400
 H                  2.37902200   -0.79368600   -2.03093300
 C                  4.53845300   -2.07182800    1.51557600
 H                  2.91532100   -3.25487800    2.29142600
 H                  5.92175700   -0.67742700    0.63475200
 C                  3.66212900    4.96502700    0.02700200
 H                  3.18435100    4.82630600   -2.06731300
 H                  3.98902600    4.81888200    2.15114500
 H                 -7.07308300    2.38353500   -0.91683700
 H                 -2.38473900   -4.43064200    3.25915900
 C                  2.51351700   -4.11429700   -1.37615000
 H                  0.80673700   -5.42439700   -1.34767700
 H                  3.98161400   -2.54069500   -1.46738900
 H                  5.30038600   -2.80355100    1.75913900
 H                  4.23469300    5.87958200   -0.07940500
 H                  3.22629800   -4.88691600   -1.11065600
 H                 -0.72700200    2.35535800   -1.20379400
 H                 -0.29243200    2.22751200   -1.90660400
  74
TS23R_a-Styrene_Phdown-CH2first
 Co                -0.44999500   -0.67231100    1.31554400
 P                 -1.83266400   -0.43387800   -0.38527100
 P                  1.23471100   -1.02884400   -0.30768900
 C                 -1.15650900   -1.52712600   -1.72836000
 C                 -3.54845600   -1.00132500   -0.07230400
 C                 -2.04400800    1.13486700   -1.33306700
 C                  0.01001500    0.07943900    3.15175800
 C                 -0.37702000    1.17083900    2.31651400
 C                  0.30949500   -1.12941100   -1.94682500
 C                  2.67137000    0.04671500   -0.75910300
 C                  2.03895600   -2.69678700   -0.25337700
 H                 -1.22110800   -2.55665500   -1.37447000
 H                 -1.73947900   -1.42405600   -2.64620000
 C                 -3.85940600   -2.36650300   -0.07104500
 C                 -4.53632600   -0.07992100    0.29928600
 C                 -3.04447400    1.31439100   -2.29854700
 C                 -1.09101500    2.13960100   -1.14830000
 H                  1.02832400    0.02265100    3.51782300
 H                 -0.71345500   -0.27216600    3.88464200
 C                 -1.80651400    1.67781800    2.47210400
 C                  0.65030800    2.17936300    1.93907600
 H                  0.81357900   -1.82954300   -2.61399900
 H                  0.35206300   -0.14335600   -2.41063400
 C                  2.49386000    1.21208100   -1.51577100
 C                  3.94722100   -0.22129300   -0.24237600
 C                  1.83873800   -3.53501600    0.84633800
 C                  2.85980600   -3.13954200   -1.30158000
 C                 -5.13970900   -2.79775700    0.26672900
 H                 -3.10103800   -3.09874600   -0.31919300
 C                 -5.81406500   -0.51454400    0.64348000
 H                 -4.31017100    0.97964900    0.31413400
 C                 -3.08887100    2.48203900   -3.05505500
 H                 -3.79355700    0.54565100   -2.45229100
 C                 -1.13340700    3.30851300   -1.90750000
 H                 -0.32072100    2.01116600   -0.40058200
 H                 -2.18461200    2.13246900    1.55345300
 H                 -1.87981800    2.42914500    3.27004200
 H                 -2.48171800    0.85785600    2.72740200
 C                  0.29685000    3.50807500    1.63854600
 C                  2.02262700    1.86498600    1.89215900
 C                  3.56333500    2.06427800   -1.77672800
 H                  1.51762200    1.47623300   -1.90132800
 C                  5.01565000    0.63319800   -0.50051500
 H                  4.11196400   -1.10946200    0.35619800
 C                  2.44321700   -4.79172100    0.89836800
 H                  1.19733900   -3.20468400    1.65314500
 C                  3.45869100   -4.39403800   -1.25224900
 H                  3.04808800   -2.49199600   -2.15089200
 C                 -6.12099000   -1.87386600    0.62365100
 H                 -5.36863000   -3.85750800    0.25638300
 H                 -6.56906500    0.21007800    0.92722900
 C                 -2.13226600    3.48109700   -2.86234200
 H                 -3.86908300    2.61350100   -3.79662700
 H                 -0.38871300    4.07884000   -1.74155300
 C                  1.25831500    4.46497400    1.31298200
 H                 -0.74238300    3.80819900    1.65436600
 C                  2.98053600    2.81749300    1.57829300
 H                  2.34379700    0.84793100    2.07445600
 C                  4.83017700    1.77725800   -1.27496300
 H                  3.40044000    2.96016600   -2.36518400
 H                  5.99529600    0.40226600   -0.09651100
 C                  3.25083000   -5.22461400   -0.14963000
 H                  2.27871800   -5.43111300    1.75861300
 H                  4.09107800   -4.72233000   -2.06976100
 H                 -7.11608700   -2.21181900    0.88965600
 H                 -2.17102700    4.38954400   -3.45301100
 C                  2.60811200    4.12992500    1.28330700
 H                  0.94293700    5.47852100    1.08710300
 H                  4.02270500    2.52534000    1.53343600
 H                  5.66220200    2.44238800   -1.47621800
 H                  3.71891000   -6.20193100   -0.10986700
 H                  3.35711200    4.87073600    1.02735500
 H                 -0.83562700   -2.11391600    1.06831600
 H                  0.11284500   -1.48074300    2.42155800
74
3R_a-Styrene_Phdown-CH2first
 Co                 0.44248300    0.63752100    1.22115500
 P                  1.89039800    0.40170400   -0.38137600
 P                 -1.17257500    1.07370100   -0.36530500
 C                  1.27490800    1.51887100   -1.73299500
 C                  3.60991000    0.93228900   -0.02802200
 C                  2.08285400   -1.18168500   -1.30585200
 C                 -0.24106700    0.06965000    3.21168000
 C                  0.17669000   -1.05016500    2.28685400
 C                 -0.20255300    1.18461000   -1.97967400
 C                 -2.57043900   -0.02737900   -0.86950200
 C                 -1.99044000    2.73104000   -0.29861400
 H                  1.38011100    2.54303400   -1.37493900
 H                  1.86683600    1.39357200   -2.64225100
 C                  3.91161200    2.29440700    0.09997300
 C                  4.60681300   -0.01311000    0.24450300
 C                  3.00594600   -1.34675000   -2.34802800
 C                  1.20425700   -2.22409700   -1.00264900
 H                 -1.26523500    0.00761100    3.57258100
 H                  0.43686400    0.20958400    4.05533400
 C                  1.55617700   -1.61637700    2.62769200
 C                 -0.86796000   -2.06090900    1.97970100
 H                 -0.66938800    1.92118300   -2.63483500
 H                 -0.27942400    0.21273300   -2.46910700
 C                 -2.29376200   -1.24669300   -1.50284900
 C                 -3.89757300    0.25510700   -0.52008400
 C                 -1.82514300    3.53357100    0.83341000
 C                 -2.77861100    3.20704900   -1.35643500
 C                  5.19258300    2.70086900    0.46290100
 H                  3.14223300    3.03879200   -0.06512400
 C                  5.88560300    0.39701400    0.61550900
 H                  4.38656900   -1.07066800    0.16230600
 C                  3.04590100   -2.53812400   -3.06658300
 H                  3.69914900   -0.54885300   -2.59147100
 C                  1.24293000   -3.41765700   -1.72310100
 H                  0.48742300   -2.09327000   -0.20324200
 H                  1.98354800   -2.17486400    1.79198400
 H                  1.52822200   -2.28661900    3.49997300
 H                  2.26135300   -0.81199500    2.85802800
 C                 -0.54689200   -3.41289400    1.74261700
 C                 -2.23546900   -1.72324200    1.90261000
 C                 -3.31558400   -2.13821700   -1.81185500
 H                 -1.27419100   -1.51955400   -1.74364900
 C                 -4.92035600   -0.63917200   -0.82875700
 H                 -4.13932500    1.18045200   -0.01138200
 C                 -2.43552100    4.78541100    0.91118200
 H                 -1.19697400    3.18345800    1.64336100
 C                 -3.38258600    4.45847300   -1.28286200
 H                 -2.93667700    2.58862900   -2.23316000
 C                  6.18378100    1.75410900    0.72046500
 H                  5.41496700    3.75844800    0.55078500
 H                  6.64810900   -0.34561300    0.82236400
 C                  2.16374900   -3.57570900   -2.75575600
 H                  3.76360400   -2.65895800   -3.87045600
 H                  0.55347000   -4.21547300   -1.47063600
 C                 -1.52619300   -4.36021100    1.44442500
 H                  0.48343100   -3.73985300    1.79303800
 C                 -3.21211800   -2.66670500    1.62091700
 H                 -2.53989200   -0.69277100    2.03747800
 C                 -4.63502200   -1.83591200   -1.48230400
 H                 -3.07668000   -3.07710900   -2.29834700
 H                 -5.94207000   -0.39812700   -0.55600900
 C                 -3.21273600    5.25081100   -0.14637600
 H                 -2.29806600    5.39682600    1.79609300
 H                 -3.98875600    4.81430400   -2.10862200
 H                  7.17969400    2.07263400    1.00675500
 H                  2.19829900   -4.50201600   -3.31832400
 C                 -2.86851000   -3.99888100    1.38589400
 H                 -1.23137200   -5.39007400    1.26895500
 H                 -4.24737200   -2.35336300    1.55535000
 H                 -5.43105400   -2.53237900   -1.71995700
 H                 -3.68481000    6.22524100   -0.08823800
 H                 -3.63154700   -4.73367300    1.15542400
 H                  0.82057400    2.12263100    1.04191700
 H                 -0.22708500    1.13561400    2.72881900
  74
TS34R_a-Styrene_Phdown-CH2first
 Co                 0.18914700    0.27787900    1.02039000
 P                  1.78943100    0.12283700   -0.45590800
 P                 -1.27733700    0.38797800   -0.71494900
 C                  1.11141300    0.79746300   -2.06174600
 C                  3.36251500    1.02907600   -0.16573300
 C                  2.36361700   -1.53392800   -1.06009400
 C                 -1.84144500    1.98234500    2.79975700
 C                 -0.60742300    1.09237700    2.75352000
 C                 -0.26096100    0.14550000   -2.27792000
 C                 -2.61778300   -0.86286700   -0.86504300
 C                 -2.10432400    1.98612800   -1.15174200
 H                  0.99894300    1.87880000   -1.95296600
 H                  1.79430300    0.59601400   -2.88977800
 C                  3.47457500    2.39460100   -0.45500300
 C                  4.42428400    0.38737500    0.48642600
 C                  3.45339200   -1.69503200   -1.92666200
 C                  1.60252600   -2.65421400   -0.71245700
 H                 -2.39689100    1.82413300    3.73259500
 H                 -1.55321900    3.03521100    2.75683300
 C                  0.42782600    1.52417700    3.79596600
 C                 -0.86198400   -0.35665200    2.65734700
 H                 -0.78138600    0.57215700   -3.13696600
 H                 -0.14046200   -0.92552000   -2.45167500
 C                 -2.29735800   -2.18747200   -1.18853000
 C                 -3.92722000   -0.57288500   -0.45964700
 C                 -1.68038700    3.15186100   -0.50724700
 C                 -3.06789500    2.08491300   -2.16614900
 C                  4.63173800    3.09517300   -0.12236900
 H                  2.65723700    2.92079300   -0.93324500
 C                  5.57788100    1.09063100    0.82327700
 H                  4.34946600   -0.66760900    0.72492300
 C                  3.77771300   -2.95393200   -2.42479800
 H                  4.05658900   -0.83699800   -2.20275000
 C                  1.92335400   -3.91479300   -1.21661800
 H                  0.76526600   -2.53533800   -0.03518100
 H                  1.37358400    0.99204700    3.69427500
 H                  0.04238400    1.33942500    4.80579800
 H                  0.64638600    2.59073600    3.69901800
 C                  0.25471000   -1.26164800    2.57461900
 C                 -2.16498000   -0.93325200    2.50785700
 C                 -3.26550400   -3.18685000   -1.13902300
 H                 -1.28379800   -2.45391500   -1.46326600
 C                 -4.89491200   -1.57277900   -0.40831400
 H                 -4.19490900    0.43983300   -0.18231400
 C                 -2.21243900    4.39217500   -0.86018900
 H                 -0.92852400    3.07673400    0.26990900
 C                 -3.60267000    3.32137900   -2.51522100
 H                 -3.40611200    1.19052900   -2.67743400
 C                  5.68722500    2.44637000    0.51667400
 H                  4.70698700    4.15048400   -0.36039500
 H                  6.39152100    0.57889300    1.32535700
 C                  3.01162100   -4.06683400   -2.07231400
 H                  4.62705800   -3.06825000   -3.08941400
 H                  1.32463500   -4.77421600   -0.93532100
 C                  0.03636100   -2.65368300    2.41315900
 H                  1.23611100   -0.95916600    2.92684600
 C                 -2.34005600   -2.28225800    2.32287200
 H                 -3.03423200   -0.28988100    2.53742600
 C                 -4.56961300   -2.88389000   -0.75198200
 H                 -2.99691600   -4.20562100   -1.39579400
 H                 -5.90402100   -1.32665500   -0.09628500
 C                 -3.17592900    4.47900500   -1.86180800
 H                 -1.87494100    5.28753700   -0.34985700
 H                 -4.35060900    3.38350700   -3.29810600
 H                  6.58600500    2.99371600    0.77714200
 H                  3.26580000   -5.04603300   -2.46256700
 C                 -1.23365400   -3.16211300    2.26991200
 H                  0.89602400   -3.31558500    2.40428700
 H                 -3.34318800   -2.67526000    2.20242600
 H                 -5.32257500   -3.66275100   -0.71100200
 H                 -3.59321100    5.44183300   -2.13493000
 H                 -1.39128300   -4.22522600    2.12807100
 H                  0.13937200    1.72252500    1.51848900
 H                 -2.51505300    1.79535400    1.96354900
74
4R_a-Styrene_Phdown-CH2first
 Co                 0.03638100   -0.28130500    0.79370300
 P                  1.75215600    0.28452300   -0.47050500
 P                 -1.30852200    0.38361600   -0.82686500
 C                  1.07786000    1.10636900   -2.02537600
 C                  3.03768300    1.46586300    0.10960500
 C                  2.69389200   -1.11780600   -1.20979900
 C                 -3.26477800   -0.00705600    2.34334800
 C                 -1.92933300   -0.23272300    3.05955200
 C                 -0.25296100    0.43296100   -2.37810900
 C                 -2.75901500   -0.60656000   -1.35756600
 C                 -1.89101400    2.12968300   -0.73454800
 H                  0.91330400    2.16366800   -1.80491700
 H                  1.79795900    1.03884100   -2.84258600
 C                  2.69008600    2.81265100    0.29467900
 C                  4.30786700    1.03653600    0.51487000
 C                  3.72852600   -0.93594500   -2.13812000
 C                  2.30816700   -2.41633300   -0.86324500
 H                 -3.82725700   -0.93917100    2.24027300
 H                 -3.88914800    0.69273500    2.90661600
 C                 -2.16540700   -0.79218700    4.47545500
 C                 -0.94636400   -1.12705300    2.29852000
 H                 -0.76588200    0.94110500   -3.19669700
 H                 -0.08729700   -0.60634000   -2.67589900
 C                 -2.52152400   -1.94854100   -1.69432600
 C                 -4.07998500   -0.14593300   -1.31317400
 C                 -1.66543800    2.82805300    0.45706200
 C                 -2.48374900    2.80236700   -1.81148000
 C                  3.60051100    3.71070100    0.84461800
 H                  1.70126700    3.16464600    0.01987800
 C                  5.21617000    1.93715800    1.06718100
 H                  4.58820500   -0.00354200    0.39886200
 C                  4.36311600   -2.03557300   -2.70781100
 H                  4.04612200    0.06568000   -2.40725500
 C                  2.94169700   -3.51776100   -1.43850000
 H                  1.52681000   -2.56498100   -0.12763400
 H                 -1.21961300   -0.91130900    5.00983800
 H                 -2.64072000   -1.77667500    4.41655100
 H                 -2.81432700   -0.13353900    5.06228800
 C                  0.47687600   -1.04955400    2.63287800
 C                 -1.38727300   -2.40049800    1.77250400
 C                 -3.57824900   -2.79981900   -2.00145500
 H                 -1.50833900   -2.33607800   -1.69474300
 C                 -5.13721000   -1.00254000   -1.61530300
 H                 -4.28762400    0.88031100   -1.03586200
 C                 -2.02468200    4.16966900    0.57503300
 H                 -1.21079800    2.31377000    1.29711300
 C                 -2.84611900    4.14163300   -1.69439600
 H                 -2.67213700    2.27828300   -2.74181900
 C                  4.86878900    3.27707600    1.23014200
 H                  3.31801800    4.74958600    0.97500400
 H                  6.19724900    1.58923800    1.37133900
 C                  3.96813700   -3.32945700   -2.36039000
 H                  5.16488500   -1.88585800   -3.42246400
 H                  2.63430700   -4.51927400   -1.15889000
 C                  1.27105700   -2.24745500    2.66622800
 H                  0.80266000   -0.24043200    3.28679600
 C                 -0.55248000   -3.48412200    1.67376300
 H                 -2.41501300   -2.49327500    1.43869700
 C                 -4.89105800   -2.32892700   -1.96427600
 H                 -3.37803000   -3.83335800   -2.26133500
 H                 -6.15527600   -0.63093400   -1.57632500
 C                 -2.61565800    4.82784600   -0.50122000
 H                 -1.84454900    4.69696800    1.50496400
 H                 -3.30758400    4.65085500   -2.53310300
 H                  5.57720000    3.97645500    1.65931100
 H                  4.46338600   -4.18483400   -2.80625700
 C                  0.78692600   -3.43136100    2.18264200
 H                  2.27882700   -2.19138100    3.06729500
 H                 -0.92393500   -4.40823300    1.24197100
 H                 -5.71503800   -2.99328200   -2.19857200
 H                 -2.89730900    5.87097000   -0.41236900
 H                  1.40196300   -4.32451500    2.17935000
 H                 -1.44526500    0.74733400    3.17280200
 H                 -3.11418600    0.40156200    1.34443100
  72
1R_a-Styrene_Phup-CH2first
 Co                 0.05993600   -0.25741600    1.05320000
 P                 -1.26058600    0.69582200   -0.44248600
 P                  1.69689300   -0.05393800   -0.35677900
 C                 -0.46469300    0.32121800   -2.09656900
 C                 -3.04565900    0.35750100   -0.68899600
 C                 -1.18832400    2.54041200   -0.43940300
 C                  0.63176100   -0.91787900    2.88381400
 C                 -0.78370500   -1.03439100    2.68240600
 C                  1.03497900    0.63598000   -1.97868100
 C                  3.12124900    1.05661500   -0.00434300
 C                  2.52058500   -1.63081000   -0.81964300
 H                 -0.61770200   -0.74694800   -2.27369700
 H                 -0.93413900    0.88467400   -2.90628400
 C                 -3.54426700   -0.44544100   -1.71753900
 C                 -3.93079700    0.84157900    0.28390800
 C                 -1.97625500    3.32187700   -1.29377700
 C                 -0.26812300    3.17265400    0.40361000
 H                  0.95359700   -0.19981400    3.63610200
 H                  1.27883200   -1.79264200    2.83967100
 C                 -1.75975400   -0.26883600    3.54840100
 C                 -1.27420400   -2.04207500    1.74081000
 H                  1.59799800    0.26524200   -2.83720700
 H                  1.18642300    1.71678400   -1.92458200
 C                  4.10049100    1.34476600   -0.96303500
 C                  3.21371400    1.63474900    1.26472200
 C                  2.12704200   -2.38769900   -1.92816900
 C                  3.48309700   -2.15612900    0.05363900
 C                 -4.90313700   -0.75358800   -1.77581900
 H                 -2.88069200   -0.84859000   -2.47192800
 C                 -5.28562300    0.53610200    0.22454900
 H                 -3.55128500    1.46030900    1.09021300
 C                 -1.84078000    4.70733000   -1.30586900
 H                 -2.70387700    2.84542200   -1.94149900
 C                 -0.12758700    4.55912200    0.38793000
 H                  0.33843100    2.57767700    1.07771800
 H                 -2.15950500   -0.89457300    4.35794800
 H                 -2.60808500    0.11616300    2.97697600
 H                 -1.25859200    0.58512100    4.01031000
 C                 -2.66022900   -2.24569100    1.49397900
 C                 -0.36586700   -2.75833100    0.90342500
 C                  5.14715200    2.20977500   -0.65821500
 H                  4.04836400    0.88559200   -1.94432700
 C                  4.26423100    2.49956300    1.57122900
 H                  2.46455700    1.38631600    2.00946700
 C                  2.69589100   -3.63804700   -2.16715900
 H                  1.37130600   -2.01530000   -2.60909200
 C                  4.04936600   -3.40395900   -0.18639000
 H                  3.78671300   -1.58269200    0.92278800
 C                 -5.77641300   -0.26624600   -0.80701900
 H                 -5.27635400   -1.38115000   -2.57755600
 H                 -5.95848900    0.91897900    0.98374500
 C                 -0.91346000    5.32816700   -0.46763900
 H                 -2.45818500    5.30376500   -1.96843900
 H                  0.59349900    5.03456600    1.04313100
 C                 -3.10160400   -3.02999000    0.44651000
 H                 -3.38941000   -1.75510600    2.12482700
 C                 -0.83395600   -3.53250500   -0.16611200
 H                  0.68959100   -2.80117700    1.13132800
 C                  5.22878600    2.79014400    0.60915600
 H                  5.90190300    2.42949600   -1.40515600
 H                  4.32971900    2.94142500    2.55923400
 C                  3.65748500   -4.14996400   -1.29876500
 H                  2.38334200   -4.21297800   -3.03195900
 H                  4.79592800   -3.79564600    0.49547700
 H                 -6.83173500   -0.51027400   -0.85207900
 H                 -0.80784600    6.40714000   -0.48001500
 C                 -2.19208200   -3.66102000   -0.41643300
 H                 -4.16763600   -3.14017300    0.28036400
 H                 -0.10973200   -4.04843500   -0.78745800
 H                  6.04622100    3.46226000    0.84510600
 H                  4.09647400   -5.12354000   -1.48438100
 H                 -2.54836700   -4.25963900   -1.24723700
74
TS12R_a-Styrene_Phup-CH2first
 Co                 0.24288600   -0.61662500   -0.74818300
 P                 -0.83373400   -0.01419000    1.07284500
 P                  2.13618500   -0.04199200    0.23335800
 C                  0.43026800    0.33433400    2.43126800
 C                 -1.87058100    1.50551200    1.04947400
 C                 -1.94609400   -1.26090300    1.83807500
 C                  0.38106200   -1.60874400   -2.47283700
 C                 -0.94961900   -1.71942600   -1.93086000
 C                  1.79343100   -0.27464700    2.06603900
 C                  3.67248800   -1.01993500   -0.03180100
 C                  2.71837700    1.71148900    0.17569600
 H                  0.52059400    1.41920300    2.50769300
 H                  0.07696800   -0.03723700    3.39496800
 C                 -2.18485700    2.22086200    2.21304400
 C                 -2.38287900    1.93960700   -0.17773700
 C                 -3.33520900   -1.18922900    1.68292700
 C                 -1.38878800   -2.38594500    2.46014600
 H                  1.00187000   -2.50372400   -2.45014200
 H                  0.56622500   -1.00765500   -3.36002600
 C                 -1.29101700   -3.03253700   -1.23386000
 C                 -2.09074000   -0.92149300   -2.43732000
 H                  2.58671600    0.15883200    2.67849000
 H                  1.79272400   -1.35727900    2.22655200
 C                  4.60139700   -1.30920700    0.97615900
 C                  3.90989300   -1.48998800   -1.32948300
 C                  1.76569700    2.73514900    0.30299600
 C                  4.06205000    2.06273900   -0.00195600
 C                 -2.97907400    3.36192400    2.14449500
 H                 -1.81561700    1.88557900    3.17568100
 C                 -3.18665000    3.07692500   -0.24345800
 H                 -2.16546500    1.38234400   -1.07952900
 C                 -4.14918100   -2.21973700    2.14926300
 H                 -3.77916700   -0.33016300    1.19540300
 C                 -2.20432100   -3.41075400    2.93115800
 H                 -0.31287800   -2.47055700    2.56976700
 H                 -1.78600100   -3.72869400   -1.92444800
 H                 -1.94139500   -2.90681400   -0.36685100
 H                 -0.37948400   -3.51837400   -0.87488900
 C                 -3.38352200   -1.07474500   -1.89063900
 C                 -1.94899600    0.06055300   -3.44119600
 C                  5.74097200   -2.05854100    0.69054600
 H                  4.44626100   -0.94819500    1.98548800
 C                  5.05657200   -2.22663200   -1.61719600
 H                  3.18058000   -1.28210600   -2.10412100
 C                  2.15213500    4.07211300    0.27560200
 H                  0.71425000    2.49702500    0.41177500
 C                  4.44473600    3.40269400   -0.04018800
 H                  4.81271800    1.29033900   -0.11461700
 C                 -3.48040500    3.79250700    0.91475600
 H                 -3.21176300    3.91224100    3.04940600
 H                 -3.58233000    3.39384300   -1.20136100
 C                 -3.58820700   -3.33184500    2.77466000
 H                 -5.22415100   -2.15175600    2.02360900
 H                 -1.76003900   -4.27391400    3.41425300
 C                 -4.44649800   -0.26840300   -2.28316800
 H                 -3.55488100   -1.82006200   -1.12627700
 C                 -3.01161800    0.86840700   -3.83145300
 H                 -0.98627300    0.20676600   -3.91312900
 C                  5.97180500   -2.51601600   -0.60628200
 H                  6.45044700   -2.28166100    1.47969000
 H                  5.22921300   -2.58305000   -2.62645900
 C                  3.49373900    4.41067400    0.10346900
 H                  1.40162700    4.84775600    0.37939400
 H                  5.48938200    3.65693900   -0.18208000
 H                 -4.10180000    4.67962400    0.86365300
 H                 -4.22344000   -4.13229900    3.13630600
 C                 -4.27208800    0.72024500   -3.25092700
 H                 -5.41957300   -0.41229000   -1.82442400
 H                 -2.85440900    1.61729000   -4.60125000
 H                  6.85972900   -3.09800700   -0.82635900
 H                  3.79386900    5.45203800    0.07454700
 H                 -5.09919800    1.35213700   -3.55382600
 H                  0.08178900    1.72018600   -1.87822300
 H                  0.47254900    1.12126300   -2.10725000
  74
2R_a-Styrene_Phup-CH2first
 Co                 0.16481300    0.19073100   -1.10726000
 P                 -0.95326900    0.70015600    0.72916800
 P                  2.07033800    0.30182700    0.14730300
 C                  0.26341300    1.47724000    1.92136300
 C                 -2.31644500    1.92783500    0.60431600
 C                 -1.71525500   -0.62656800    1.76961100
 C                  0.51395600   -1.06867500   -2.65856400
 C                 -0.43327200   -1.66676900   -1.78027600
 C                  1.57039500    0.67118200    1.92440400
 C                  3.10882700   -1.21141800    0.23390400
 C                  3.32246600    1.64420000   -0.09320900
 H                  0.44517200    2.48823000    1.54490400
 H                 -0.15428600    1.55132500    2.92771000
 C                 -2.48485700    3.00042500    1.48711000
 C                 -3.23902100    1.75085500   -0.43605900
 C                 -3.05538200   -0.61190800    2.17138800
 C                 -0.92276500   -1.72855300    2.12075400
 H                  1.50371500   -1.51208500   -2.69856000
 H                  0.20831000   -0.64087300   -3.60868100
 C                  0.01270100   -2.89542300   -1.00511200
 C                 -1.89700200   -1.50204700   -2.00847700
 H                  2.37166100    1.20969300    2.43294500
 H                  1.41597800   -0.26698600    2.45595100
 C                  3.21675700   -2.03926700    1.35580500
 C                  3.74446000   -1.60441300   -0.95457500
 C                  2.85985800    2.90223500   -0.49924200
 C                  4.68602500    1.48135400    0.18164100
 C                 -3.54786700    3.88787900    1.32331800
 H                 -1.79608300    3.14996400    2.30941600
 C                 -4.30759300    2.62954200   -0.58897000
 H                 -3.12497900    0.92209100   -1.12422300
 C                 -3.58739500   -1.67171800    2.90463500
 H                 -3.69256300    0.22033100    1.90164700
 C                 -1.44985600   -2.78047000    2.86381600
 H                  0.10202300   -1.78689500    1.77709900
 H                 -0.20538500   -3.80482900   -1.58152800
 H                 -0.47871300   -3.00221700   -0.03969600
 H                  1.08746100   -2.85955700   -0.82298100
 C                 -2.83929200   -2.04374400   -1.10881000
 C                 -2.41770600   -0.77767700   -3.10295000
 C                  3.92809200   -3.23789400    1.28770000
 H                  2.75409400   -1.76153500    2.29398100
 C                  4.46285300   -2.79282900   -1.01880100
 H                  3.66990900   -0.97236600   -1.83242800
 C                  3.74039900    3.97456700   -0.62769000
 H                  1.80916500    3.04182300   -0.72407800
 C                  5.56720600    2.55121600    0.04131400
 H                  5.06035400    0.51648800    0.50220600
 C                 -4.46171500    3.70373100    0.28731600
 H                 -3.66411200    4.71974800    2.00925200
 H                 -5.01545600    2.47438700   -1.39542900
 C                 -2.78821400   -2.75751900    3.25541800
 H                 -4.63105900   -1.64788200    3.19834800
 H                 -0.82032700   -3.62550800    3.11964700
 C                 -4.20627100   -1.85676800   -1.27999600
 H                 -2.49864100   -2.59454300   -0.24317800
 C                 -3.78643300   -0.59377300   -3.27534100
 H                 -1.74298700   -0.34536200   -3.83028400
 C                  4.55049300   -3.61932000    0.10255100
 H                  3.99800000   -3.86964300    2.16625300
 H                  4.94689500   -3.07942300   -1.94559700
 C                  5.09738600    3.80062600   -0.36204800
 H                  3.36692900    4.94274400   -0.94243000
 H                  6.62175500    2.40927300    0.25119800
 H                 -5.28973500    4.39284400    0.16416000
 H                 -3.20495200   -3.58223900    3.82236500
 C                 -4.69652700   -1.12818700   -2.36361000
 H                 -4.89263200   -2.27882000   -0.55354300
 H                 -4.14297100   -0.02904200   -4.13061900
 H                  5.10139400   -4.55143700    0.05107600
 H                  5.78468100    4.63219000   -0.46974000
 H                 -5.76242400   -0.98188200   -2.49579700
 H                  0.13422600    1.80830500   -1.59963300
 H                  0.57508800    1.40652700   -2.17660000
74
TS23R_a-Styrene_Phup-CH2first
 Co                 0.10926200   -0.54412900    1.12214300
 P                 -1.01579900   -0.67758400   -0.78336100
 P                  2.02914000   -0.30640200   -0.18672800
 C                  0.20059200   -1.40187800   -1.99633700
 C                 -2.46184700   -1.80094200   -0.78069000
 C                 -1.62191800    0.79236000   -1.72645000
 C                  0.39013900    0.40661000    2.91273500
 C                 -0.38655600    1.24510200    2.05669500
 C                  1.48787000   -0.56374200   -1.96758400
 C                  3.03002000    1.23853500   -0.20734200
 C                  3.34345900   -1.59872600   -0.03198100
 H                  0.41157000   -2.41624900   -1.65190700
 H                 -0.22483100   -1.44498100   -3.00131800
 C                 -2.43389700   -3.09015700   -1.32124100
 C                 -3.61904400   -1.35990200   -0.12485500
 C                 -2.78520500    0.79915400   -2.50480500
 C                 -0.83678000    1.95036700   -1.68412200
 H                  1.41163000    0.71730400    3.10831100
 H                 -0.06802900   -0.06617200    3.77551600
 C                  0.24578400    2.56057600    1.63402300
 C                 -1.87185400    1.20535800    2.15494400
 H                  2.28758800   -1.04643900   -2.53154800
 H                  1.29818200    0.40709000   -2.42536200
 C                  2.90771300    2.24755500   -1.16923500
 C                  3.85204400    1.47430500    0.90720300
 C                  3.10551400   -2.73362500    0.74835100
 C                  4.56237800   -1.48342600   -0.71602600
 C                 -3.54839600   -3.92133500   -1.21320600
 H                 -1.54957400   -3.45780600   -1.82610600
 C                 -4.72920400   -2.19101300   -0.01944300
 H                 -3.65215300   -0.36675300    0.30424400
 C                 -3.15572200    1.94224200   -3.21112600
 H                 -3.41026600   -0.08368500   -2.55466300
 C                 -1.19922300    3.08942000   -2.39770600
 H                  0.05599900    1.96401100   -1.07424800
 H                  0.01730400    3.34093700    2.37213000
 H                 -0.10513300    2.92663800    0.67048600
 H                  1.32919300    2.46587800    1.56947100
 C                 -2.67177100    2.15015000    1.48166100
 C                 -2.55223300    0.21365100    2.89432100
 C                  3.58364600    3.45903800   -1.01985500
 H                  2.28786400    2.10625500   -2.04520300
 C                  4.52880600    2.67966300    1.05297200
 H                  3.95998000    0.70473200    1.66419700
 C                  4.06934200   -3.73844500    0.84228800
 H                  2.16366600   -2.82326400    1.27506400
 C                  5.52245400   -2.48577100   -0.62041000
 H                  4.76291100   -0.60247300   -1.31599900
 C                 -4.69734100   -3.47509700   -0.56360400
 H                 -3.51585600   -4.91904900   -1.63666100
 H                 -5.61512400   -1.83482300    0.49407000
 C                 -2.36587300    3.08974800   -3.16048600
 H                 -4.06452300    1.93461600   -3.80273400
 H                 -0.57710100    3.97623200   -2.34682300
 C                 -4.06128300    2.11750400    1.55806800
 H                 -2.20400100    2.91501900    0.87712100
 C                 -3.93997200    0.18863100    2.97953800
 H                 -1.99192100   -0.56074000    3.40245500
 C                  4.39327100    3.68136900    0.09017000
 H                  3.47699800    4.22734600   -1.77774200
 H                  5.15960400    2.84039600    1.92011800
 C                  5.27704100   -3.61712100    0.16000200
 H                  3.87436700   -4.61383200    1.45190500
 H                  6.46252400   -2.38475500   -1.15164200
 H                 -5.56123900   -4.12475400   -0.47888200
 H                 -2.65909600    3.97764300   -3.70915600
 C                 -4.71014800    1.14244500    2.31488800
 H                 -4.63956000    2.86113800    1.01995900
 H                 -4.42210200   -0.59077700    3.55971700
 H                  4.91613300    4.62382200    0.20540600
 H                  6.02644200   -4.39721500    0.23557000
 H                 -5.79206400    1.12116200    2.37865400
 H                  0.12677900   -2.03966800    0.89075200
 H                  0.76280000   -1.16110800    2.30019800
  74
3R_a-Styrene_Phup-CH2first
 Co                 0.07971900    0.43925700   -1.05218500
 P                 -1.09886900    0.66763800    0.77614800
 P                  1.98307000    0.34999500    0.21472300
 C                  0.09750200    1.43694800    1.97765800
 C                 -2.55987700    1.76723900    0.73323400
 C                 -1.68834800   -0.79462900    1.73640100
 C                  0.65436500   -0.51486900   -2.95543200
 C                 -0.16906600   -1.31938100   -1.97943800
 C                  1.38926800    0.60506300    1.97719600
 C                  3.02250200   -1.16786800    0.28347900
 C                  3.26028700    1.67857200    0.06551800
 H                  0.30298100    2.44412200    1.61012000
 H                 -0.33546800    1.49950500    2.97835200
 C                 -2.55705200    3.07429100    1.23007500
 C                 -3.70564100    1.28257600    0.08823600
 C                 -2.78430100   -0.77041300    2.60663100
 C                 -0.95199600   -1.97699500    1.60828600
 H                  1.67843700   -0.87653700   -3.02302800
 H                  0.22718600   -0.41805500   -3.95710900
 C                  0.43031000   -2.67634600   -1.65041700
 C                 -1.63421400   -1.26676900   -2.18925300
 H                  2.17389200    1.08580700    2.56361000
 H                  1.18933700   -0.37080900    2.42083200
 C                  2.81331200   -2.20867900    1.19574700
 C                  3.95277600   -1.36360600   -0.75024200
 C                  3.00296500    2.78429900   -0.74962000
 C                  4.46683600    1.62025500    0.77774800
 C                 -3.68721400    3.87965000    1.09227200
 H                 -1.68066700    3.47496600    1.72371500
 C                 -4.83107900    2.08813300   -0.04682200
 H                 -3.71429000    0.27751200   -0.31464200
 C                 -3.13357600   -1.90996400    3.32878900
 H                 -3.37306400    0.13297600    2.71280500
 C                 -1.29358700   -3.11333100    2.33698400
 H                 -0.12153800   -2.00189600    0.91545800
 H                  0.28519200   -3.38717200   -2.47706100
 H                 -0.00873200   -3.13452600   -0.76349800
 H                  1.50139500   -2.59108600   -1.46708400
 C                 -2.50826600   -2.19986500   -1.58552900
 C                 -2.24224500   -0.23448900   -2.94317000
 C                  3.51367200   -3.40916400    1.07906200
 H                  2.10078900   -2.10267900    2.00354600
 C                  4.65191800   -2.56001400   -0.86479100
 H                  4.12959300   -0.57098900   -1.46934500
 C                  3.93595000    3.81690100   -0.85165900
 H                  2.06403400    2.83074700   -1.28936800
 C                  5.39598800    2.65072000    0.67537400
 H                  4.68239200    0.76118000    1.40368300
 C                 -4.82566400    3.38961300    0.45585600
 H                 -3.67528200    4.89142900    1.48216500
 H                 -5.70840200    1.69991400   -0.55196400
 C                 -2.38967600   -3.08246800    3.19770100
 H                 -3.98942700   -1.88228400    3.99420700
 H                 -0.71273200   -4.02192400    2.22198800
 C                 -3.88613100   -2.11442700   -1.73802000
 H                 -2.10207300   -2.99769200   -0.97877200
 C                 -3.62434200   -0.15381000   -3.09562900
 H                 -1.63056500    0.51213900   -3.43451300
 C                  4.43252800   -3.59142800    0.04933800
 H                  3.33790300   -4.20203300    1.79772500
 H                  5.36658600   -2.68951700   -1.66993900
 C                  5.13170000    3.75219100   -0.14099900
 H                  3.72632000    4.66991200   -1.48754100
 H                  6.32656300    2.59534700    1.22951500
 H                 -5.70186500    4.01909000    0.34806600
 H                 -2.66673300   -3.96746500    3.75946100
 C                 -4.46098500   -1.09422800   -2.50075700
 H                 -4.51924200   -2.85316300   -1.25745700
 H                 -4.04603000    0.65426200   -3.68370000
 H                  4.97400800   -4.52601700   -0.04128900
 H                  5.85722300    4.55406800   -0.22152000
 H                 -5.53640900   -1.03396100   -2.62237900
 H                  0.10772300    1.97493400   -0.96910500
 H                  0.76382800    0.60322400   -2.66286300
74
TS34R_a-Styrene_Phup-CH2first
 Co                -0.10349400    0.97941200   -0.63909300
 P                  1.22926300   -0.02921600    0.88175600
 P                 -1.76105900    0.26349100    0.56697200
 C                  0.24006300   -0.18102600    2.48926700
 C                  1.70750500   -1.79364600    0.63657900
 C                  2.79447800    0.79280500    1.37195900
 C                 -0.13375600    3.53271000   -2.24993300
 C                  0.84828400    2.53345700   -1.63051700
 C                 -1.17114700    0.41028100    2.32959900
 C                 -3.37176700    1.15712900    0.64914900
 C                 -2.25482400   -1.50302800    0.37773800
 H                  0.18581400   -1.24580300    2.71838700
 H                  0.78044000    0.29927700    3.30625400
 C                  2.60576300   -2.47044200    1.47309100
 C                  1.05431100   -2.50095900   -0.37525700
 C                  4.00621900    0.44422500    0.75873900
 C                  2.75911600    1.92222100    2.20089300
 H                  0.25230100    3.89164100   -3.21126700
 H                 -1.12176100    3.10521300   -2.42381900
 C                  2.13633800    3.21997600   -1.19959100
 C                  0.99549000    1.24721600   -2.33298600
 H                 -1.88134800   -0.02603900    3.03641000
 H                 -1.15989200    1.48908900    2.49974900
 C                 -4.60292400    0.51562900    0.82461000
 C                 -3.33934200    2.55431800    0.54620400
 C                 -2.24343600   -2.44254800    1.41340100
 C                 -2.57079700   -1.93300800   -0.91887800
 C                  2.84357500   -3.83054400    1.29546700
 H                  3.12263900   -1.93153500    2.25966100
 C                  1.28675300   -3.86426300   -0.54865100
 H                  0.36716500   -1.97941600   -1.02815800
 C                  5.15598200    1.19684600    0.98597800
 H                  4.04636700   -0.41346200    0.09819900
 C                  3.91062200    2.67017600    2.43063600
 H                  1.82385500    2.23589100    2.65166900
 H                  2.69205500    3.57449700   -2.07687000
 H                  2.78597400    2.56288600   -0.62521300
 H                  1.91186800    4.08484300   -0.57105700
 C                  2.24810300    0.56365600   -2.49490700
 C                 -0.18161700    0.54940200   -2.78929800
 C                 -5.77959600    1.25999300    0.89583400
 H                 -4.64333500   -0.56464100    0.89969700
 C                 -4.51442900    3.29639600    0.62764700
 H                 -2.38726800    3.05246900    0.39099700
 C                 -2.52811700   -3.78380400    1.15618200
 H                 -2.00645500   -2.14294500    2.42638700
 C                 -2.87140500   -3.26613600   -1.17325700
 H                 -2.55611500   -1.21602000   -1.73207300
 C                  2.18099100   -4.53087200    0.28509100
 H                  3.54266600   -4.34560900    1.94533200
 H                  0.76794300   -4.39906700   -1.33606400
 C                  5.11365500    2.31053100    1.82380600
 H                  6.08593600    0.91340100    0.50537800
 H                  3.86679400    3.53959500    3.07732100
 C                  2.32241000   -0.66782700   -3.09730900
 H                  3.15548400    1.04001200   -2.14801500
 C                 -0.06323100   -0.71528100   -3.41900100
 H                 -1.11185200    1.08659700   -2.94399900
 C                 -5.73851100    2.64988300    0.80004600
 H                 -6.72895000    0.75245000    1.02730200
 H                 -4.47649700    4.37721500    0.54770800
 C                 -2.84278200   -4.19897100   -0.13486600
 H                 -2.49993500   -4.50328800    1.96683100
 H                 -3.11448500   -3.58167000   -2.18184800
 H                  2.36488000   -5.59115800    0.15053600
 H                  6.00907700    2.89593400    1.99891500
 C                  1.16008300   -1.32667600   -3.56660500
 H                  3.28976300   -1.14491300   -3.21444700
 H                 -0.96141400   -1.19560400   -3.79335600
 H                 -6.65528500    3.22619000    0.85449900
 H                 -3.05944200   -5.24241300   -0.33378900
 H                  1.23969000   -2.29918300   -4.03841100
 H                  0.13867600    2.43710100   -0.23420600
 H                 -0.26644800    4.39331200   -1.58920900
  74
4R_a-Styrene_Phup-CH2first
 Co                 0.03407500   -0.95868600    0.35669500
 P                  1.26588300    0.36778900   -0.90003900
 P                 -1.68968600   -0.20789400   -0.78205200
 C                  0.34047500    0.73969400   -2.51862800
 C                  1.37402100    2.04690500   -0.13996800
 C                  2.98316300    0.03778600   -1.47455400
 C                  1.70402300   -4.39226200    2.21943300
 C                  1.71433600   -3.21703900    1.22305500
 C                 -1.06181100    0.10097000   -2.51629500
 C                 -3.25509500   -1.11247000   -1.13077000
 C                 -2.24583400    1.42666600   -0.15720700
 H                  0.27746200    1.82343700   -2.61614800
 H                  0.92982400    0.37562400   -3.36022500
 C                  1.90898900    3.14295600   -0.83027900
 C                  0.84976300    2.24125000    1.14132500
 C                  4.08923100    0.55442900   -0.78757700
 C                  3.20148500   -0.90254300   -2.49148800
 H                  2.24132900   -4.11320700    3.13166200
 H                  0.68383300   -4.66101900    2.50416100
 C                  3.14812600   -2.91184500    0.77417300
 C                  0.97299400   -2.01006000    1.81059300
 H                 -1.77937200    0.67394000   -3.10872700
 H                 -1.01939100   -0.90384100   -2.94605300
 C                 -4.49663600   -0.48484000   -1.28413500
 C                 -3.17552100   -2.50501900   -1.25930700
 C                 -2.08855800    2.62385100   -0.86334400
 C                 -2.73251600    1.47445500    1.15777300
 C                  1.90529500    4.40976900   -0.25439800
 H                  2.33572600    3.00455700   -1.81797900
 C                  0.84280900    3.51023800    1.71631000
 H                  0.44581700    1.40465300    1.69777000
 C                  5.38068900    0.15786700   -1.12681000
 H                  3.93853700    1.26483900    0.01645400
 C                  4.49273500   -1.29457600   -2.83201600
 H                  2.35939200   -1.34819500   -3.01094500
 H                  3.79972000   -2.72015300    1.63193700
 H                  3.18486100   -2.04033500    0.12177200
 H                  3.56915400   -3.76415400    0.23295200
 C                  1.64696700   -1.14793500    2.75150500
 C                 -0.48178500   -2.09899200    1.92687300
 C                 -5.63582400   -1.23869800   -1.56086100
 H                 -4.57475000    0.59101800   -1.17746600
 C                 -4.31181600   -3.25603900   -1.54798300
 H                 -2.22036600   -2.99994600   -1.11350100
 C                 -2.40555100    3.84288000   -0.26696800
 H                 -1.71235200    2.62029300   -1.87802700
 C                 -3.05924100    2.69097500    1.74721000
 H                 -2.83129300    0.55677700    1.72542900
 C                  1.36668400    4.59609000    1.02002300
 H                  2.32092700    5.25119500   -0.79783200
 H                  0.42101700    3.64598700    2.70535300
 C                  5.58855700   -0.76417200   -2.15148000
 H                  6.22649000    0.56985400   -0.58737700
 H                  4.64357200   -2.01965200   -3.62424600
 C                  0.96865500   -0.39052500    3.66785200
 H                  2.72942100   -1.08898300    2.71343300
 C                 -1.14438400   -1.34597300    2.96065900
 H                 -0.98670100   -3.00299300    1.58730000
 C                 -5.54592300   -2.62330000   -1.69687300
 H                 -6.59438800   -0.74357600   -1.67110700
 H                 -4.23765500   -4.33357500   -1.64403500
 C                 -2.89093600    3.88036200    1.03768800
 H                 -2.26479700    4.76366400   -0.82158900
 H                 -3.43229400    2.71191100    2.76512100
 H                  1.35782900    5.58437100    1.46604900
 H                  6.59432200   -1.07205500   -2.41351900
 C                 -0.45750500   -0.48845300    3.77500800
 H                  1.51047500    0.27782200    4.32849900
 H                 -2.21640100   -1.47233800    3.08250000
 H                 -6.43397900   -3.20743500   -1.91038900
 H                 -3.13076900    4.83016500    1.50203700
 H                 -0.98087500    0.09070500    4.52836300
 H                  1.15361400   -3.54017200    0.33361400
 H                  2.18871300   -5.27747400    1.79411700
72
1R_a-Styrene_Phdown-CPhfirst
 Co                -0.16458600   -0.05405000    0.93624200
 P                  0.98546500    0.62330400   -0.81982800
 P                 -1.95685500   -0.08976400   -0.32110800
 C                 -0.26692700    1.15724200   -2.11354800
 C                  2.05334400    2.09540300   -0.57721100
 C                  2.03254700   -0.54708500   -1.77636100
 C                 -0.44318000   -0.23553600    2.90174200
 C                  0.95351000   -0.07551800    2.58066200
 C                 -1.42167700    0.14396900   -2.10275000
 C                 -3.17754200   -1.46272200   -0.37449900
 C                 -3.02229000    1.40266700   -0.08714500
 H                 -0.63643400    2.14646400   -1.83236100
 H                  0.19208500    1.23604300   -3.10021700
 C                  1.46338100    3.33621500   -0.29744900
 C                  3.44432300    1.96934200   -0.46958900
 C                  2.66092600   -0.17613900   -2.97429500
 C                  2.19718200   -1.84704600   -1.29276400
 H                 -0.82294100   -1.18814100    3.26488200
 H                 -0.92973600    0.60804200    3.39056600
 C                  1.64490800    1.22942500    2.93102800
 C                  1.78967900   -1.26271400    2.32027100
 H                 -2.24856500    0.47353800   -2.73537200
 H                 -1.06977700   -0.82736200   -2.46421100
 C                 -3.61475100   -2.08489400   -1.54935200
 C                 -3.67541600   -1.90861300    0.85836500
 C                 -2.59375300    2.40016100    0.79522700
 C                 -4.21860300    1.58562700   -0.79151600
 C                  2.24819500    4.42932000    0.05828600
 H                  0.38571900    3.45165200   -0.33893300
 C                  4.22702000    3.06424200   -0.10924900
 H                  3.91510400    1.01294100   -0.66209600
 C                  3.43212200   -1.09548700   -3.67735000
 H                  2.56111600    0.83709900   -3.34843400
 C                  2.97061900   -2.76850000   -1.99871400
 H                  1.73740000   -2.13619600   -0.35639000
 H                  2.37218400    1.54110300    2.17810000
 H                  2.16658300    1.16345300    3.89589600
 H                  0.90776200    2.03253800    3.01015800
 C                  3.18544400   -1.16150400    2.11941000
 C                  1.22671800   -2.55605500    2.18575200
 C                 -4.53466100   -3.13220200   -1.49081200
 H                 -3.24548600   -1.76218700   -2.51518100
 C                 -4.60070300   -2.94555300    0.91325900
 H                 -3.32582600   -1.43868200    1.77174300
 C                 -3.33838800    3.56714400    0.96097200
 H                 -1.68481900    2.25404100    1.36921100
 C                 -4.96613800    2.74761900   -0.62108300
 H                 -4.57511200    0.81212700   -1.46344100
 C                  3.63341200    4.29757600    0.15293500
 H                  1.77723800    5.38346600    0.26734800
 H                  5.30268000    2.95121400   -0.03134400
 C                  3.58584000   -2.39586300   -3.19027000
 H                  3.91723900   -0.79954300   -4.60091800
 H                  3.09749500   -3.76971300   -1.60405700
 C                  3.95886200   -2.26922000    1.79524500
 H                  3.66791700   -0.19687800    2.21024500
 C                  2.00742500   -3.66276400    1.86370800
 H                  0.16374100   -2.69641300    2.33370400
 C                 -5.03080800   -3.56230000   -0.26262700
 H                 -4.86343600   -3.60968400   -2.40725700
 H                 -4.98081300   -3.27860100    1.87252300
 C                 -4.52503100    3.74256100    0.25265700
 H                 -2.99622200    4.33185600    1.64926600
 H                 -5.89451400    2.87647500   -1.16639700
 H                  4.24365300    5.14819300    0.43418600
 H                  4.19013600   -3.11074500   -3.73764300
 C                  3.38047600   -3.53284200    1.66094700
 H                  5.02645700   -2.14552300    1.64447200
 H                  1.53493100   -4.63539500    1.77046600
 H                 -5.74572700   -4.37619400   -0.21998400
 H                 -5.10902900    4.64629400    0.38536200
 H                  3.98726900   -4.39475400    1.40834700
  74
TS12R_a-Styrene_Phdown-CPhfirst
 Co                -0.22146400    0.68639500    0.91968000
 P                  1.08634000    0.84989700   -0.84807400
 P                 -1.90013400    0.38872300   -0.44923100
 C                 -0.03152700    1.61889900   -2.13558000
 C                  2.55959400    1.94214000   -0.75483900
 C                  1.73571300   -0.64671200   -1.69993000
 C                 -0.65956000    0.70455200    2.87179700
 C                  0.75491000    0.53224800    2.65712700
 C                 -1.33641500    0.80358500   -2.20677800
 C                 -2.39216700   -1.38457300   -0.51308500
 C                 -3.51424500    1.26227900   -0.28515900
 H                 -0.25164100    2.62846000   -1.77944200
 H                  0.44610700    1.70929900   -3.11290700
 C                  2.45412600    3.33517200   -0.85084200
 C                  3.79446900    1.37852900   -0.40270400
 C                  2.13343700   -0.63941900   -3.04383300
 C                  1.85287200   -1.82749200   -0.96181200
 H                 -1.26207900   -0.11809000    3.25050500
 H                 -0.97731400    1.66453500    3.27578400
 C                  1.71421400    1.65172700    3.01941600
 C                  1.30744400   -0.83639100    2.55911600
 H                 -2.11463500    1.36324800   -2.72723100
 H                 -1.17553600   -0.12639300   -2.75450800
 C                 -3.46331900   -1.83703800    0.26884600
 C                 -1.59978900   -2.32456700   -1.18425500
 C                 -4.51587200    1.20179300   -1.26319300
 C                 -3.74427300    1.98992800    0.88605100
 C                  3.56360500    4.14534400   -0.61617400
 H                  1.50919300    3.79899200   -1.10681400
 C                  4.89951000    2.19069900   -0.16619300
 H                  3.88759900    0.30249200   -0.31117200
 C                  2.61522200   -1.80078000   -3.64052700
 H                  2.07708400    0.27219900   -3.62711700
 C                  2.34543900   -2.98808100   -1.55679400
 H                  1.54873000   -1.84346800    0.07476200
 H                  2.51442700    1.77371200    2.28338400
 H                  2.18294300    1.48372400    3.99940600
 H                  1.17738500    2.60114600    3.07527600
 C                  2.69866900   -1.07896400    2.56061000
 C                  0.47126500   -1.96784800    2.39334900
 C                 -3.74266900   -3.19767300    0.36425600
 H                 -4.07630600   -1.12324500    0.80665900
 C                 -1.88102200   -3.68510300   -1.08611400
 H                 -0.74220700   -2.00861400   -1.76437700
 C                 -5.72050800    1.87286700   -1.07639300
 H                 -4.36120500    0.61839600   -2.16450400
 C                 -4.95357500    2.65961700    1.07457000
 H                 -2.97259400    2.00987000    1.64846900
 C                  4.78881700    3.57711400   -0.27295000
 H                  3.46878000    5.22229700   -0.70079900
 H                  5.84854200    1.74023200    0.10271500
 C                  2.72082300   -2.97845600   -2.89752200
 H                  2.91460800   -1.78727900   -4.68263300
 H                  2.42984300   -3.89218500   -0.96525400
 C                  3.21758500   -2.35999100    2.40239200
 H                  3.38489400   -0.25079800    2.68053400
 C                  0.99429500   -3.24730800    2.23791700
 H                 -0.60366900   -1.84333400    2.36651400
 C                 -2.95321800   -4.12686900   -0.31314700
 H                 -4.57665800   -3.53239900    0.97116200
 H                 -1.25394400   -4.39833700   -1.60932200
 C                 -5.93967800    2.60485800    0.09256000
 H                 -6.49132300    1.82181000   -1.83736400
 H                 -5.12372500    3.22059100    1.98665800
 H                  5.64995700    4.20904500   -0.08818400
 H                  3.09919900   -3.88105300   -3.36441600
 C                  2.37327100   -3.45903800    2.23921100
 H                  4.29361000   -2.50131200    2.40772600
 H                  0.31479300   -4.08239900    2.10359100
 H                 -3.16990800   -5.18621900   -0.23507600
 H                 -6.87959900    3.12586600    0.23649600
 H                  2.78059200   -4.45620900    2.11741400
 H                 -0.66492200    2.91673800    0.85639600
 H                  0.07076900    2.92642900    1.01952900
74
2R_a-Styrene_Phdown-CPhfirst
 Co                -0.27146600   -0.05545600    1.06770000
 P                  0.92495400    0.58283300   -0.79848500
 P                 -2.10616300    0.21129800   -0.14325700
 C                 -0.32763300    1.35194500   -1.96259100
 C                  2.25167600    1.85028300   -0.69335900
 C                  1.66928200   -0.71521300   -1.87914500
 C                 -0.12098000   -2.06083900    1.29158000
 C                  0.69414600   -1.41638100    2.26564900
 C                 -1.62381500    0.53258300   -1.92829400
 C                 -3.28076100   -1.20254200   -0.22639800
 C                 -3.25539700    1.64083000    0.14414600
 H                 -0.51108700    2.36417900   -1.59008800
 H                  0.06106100    1.42269200   -2.98078600
 C                  2.41281000    2.89316500   -1.61403400
 C                  3.15663900    1.73744900    0.37051100
 C                  2.96355800   -0.62665000   -2.40352300
 C                  0.91369800   -1.86808500   -2.14314800
 H                  0.32859600   -2.58081000    0.45337400
 H                 -1.05801000   -2.51026300    1.61298200
 C                  0.10404600   -1.29123300    3.66839900
 C                  2.17724900   -1.37026600    2.16128200
 H                 -2.43471200    1.04292200   -2.45173700
 H                 -1.46290500   -0.43086200   -2.41430800
 C                 -3.72143100   -1.80233700   -1.41059400
 C                 -3.74150400   -1.70861000    0.99757800
 C                 -2.70958300    2.85221000    0.58463500
 C                 -4.62919700    1.57707200   -0.12141100
 C                  3.45017200    3.81216100   -1.46527500
 H                  1.73649200    2.99311700   -2.45410700
 C                  4.20111900    2.64773900    0.50924500
 H                  3.04628500    0.93357600    1.08703600
 C                  3.48848800   -1.66300900   -3.17368100
 H                  3.57086700    0.24622800   -2.19967500
 C                  1.43595200   -2.89816500   -2.92074500
 H                 -0.07369000   -1.97737200   -1.71151300
 H                  0.37938100   -0.36046400    4.16905100
 H                  0.43077600   -2.12174000    4.30757900
 H                 -0.98773700   -1.31587000    3.62331700
 C                  2.96284900   -0.76946200    3.16522300
 C                  2.86864600   -1.89443800    1.05122200
 C                 -4.59537200   -2.88979400   -1.37038000
 H                 -3.39815700   -1.42573400   -2.37297100
 C                 -4.62224900   -2.78381100    1.03753500
 H                 -3.40338800   -1.25358300    1.92279200
 C                 -3.51384700    3.97839500    0.74732200
 H                 -1.65064500    2.91066400    0.81268400
 C                 -5.43572500    2.69976300    0.05350100
 H                 -5.07318700    0.64709600   -0.45606400
 C                  4.34759700    3.69000000   -0.40528200
 H                  3.56075300    4.61933100   -2.18110500
 H                  4.89599500    2.54074900    1.33453300
 C                  2.72766700   -2.80041200   -3.43678700
 H                  4.49644600   -1.58102100   -3.56548500
 H                  0.83848100   -3.78296600   -3.11045000
 C                  4.34741900   -0.66679300    3.04904200
 H                  2.48767500   -0.35392900    4.04454100
 C                  4.24874300   -1.78736000    0.93143900
 H                  2.31820400   -2.37319800    0.25439100
 C                 -5.04861100   -3.38178400   -0.14935200
 H                 -4.92494300   -3.34718200   -2.29672400
 H                 -4.96981400   -3.16107200    1.99271600
 C                 -4.88056700    3.90384200    0.48476600
 H                 -3.07424500    4.90941900    1.08770200
 H                 -6.49940400    2.63323100   -0.14746500
 H                  5.15661500    4.40335000   -0.29375300
 H                  3.13949800   -3.60727900   -4.03232700
 C                  5.00471100   -1.16750900    1.92693300
 H                  4.91341000   -0.18828900    3.84177200
 H                  4.73376600   -2.18711800    0.04745900
 H                 -5.72789300   -4.22611700   -0.12025600
 H                 -5.50988500    4.77626400    0.62014100
 H                  6.08097400   -1.08048800    1.83125800
 H                 -0.28748700    1.48283600    1.77229100
 H                  0.40084200    1.10857200    2.04534900
  74
TS23R_a-Styrene_Phdown-CPhfirst
 Co                 0.30311600   -0.55377200    1.06144500
 P                 -0.95014200   -0.51776400   -0.88034700
 P                  2.09756300   -0.26743500   -0.19405600
 C                  0.29018600   -1.18345700   -2.10838300
 C                 -2.39825200   -1.63030300   -1.02553600
 C                 -1.48811500    1.01825600   -1.76086700
 C                  0.21635800    1.24771300    1.95054300
 C                 -0.76085800    0.41479000    2.58300800
 C                  1.57296400   -0.34991000   -1.99366900
 C                  3.01958500    1.31984600   -0.02003900
 C                  3.46904700   -1.50703000   -0.13768700
 H                  0.49575000   -2.21538900   -1.81783300
 H                 -0.10793500   -1.16898900   -3.12533100
 C                 -2.30457200   -2.93757300   -1.51659400
 C                 -3.62608700   -1.18547900   -0.51534200
 C                 -2.52650100    1.06053900   -2.69993400
 C                 -0.77329800    2.19447500   -1.49622200
 H                 -0.08920100    2.05888700    1.30451500
 H                  1.12675500    1.46526800    2.50384100
 C                 -0.41654600   -0.02614600    4.00927000
 C                 -2.23628700    0.66622400    2.34532300
 H                  2.38319800   -0.76661200   -2.59406700
 H                  1.37631100    0.66275700   -2.34729600
 C                  2.97757900    2.36896100   -0.94304600
 C                  3.72994600    1.50542000    1.17584900
 C                  3.22252200   -2.77559700    0.39526800
 C                  4.73632700   -1.22209800   -0.66587800
 C                 -3.41932600   -3.77523300   -1.51222900
 H                 -1.36643600   -3.31460700   -1.90317900
 C                 -4.73688700   -2.02202500   -0.51495300
 H                 -3.71406600   -0.18329600   -0.11533100
 C                 -2.84615300    2.25120500   -3.34876600
 H                 -3.09268800    0.16290900   -2.91808500
 C                 -1.08538500    3.38301300   -2.15323400
 H                  0.02993800    2.18132500   -0.76991400
 H                 -0.96411900   -0.91436900    4.32659500
 H                 -0.64455800    0.78795100    4.70451200
 H                  0.64929000   -0.25277500    4.08125800
 C                 -3.19333400   -0.24538600    2.81370900
 C                 -2.69829500    1.80299500    1.67212800
 C                  3.63104700    3.57400700   -0.67774100
 H                  2.44048500    2.26527100   -1.87677300
 C                  4.38442400    2.70318100    1.43772400
 H                  3.77018200    0.70194600    1.90387800
 C                  4.22430100   -3.74623800    0.39689300
 H                  2.24152000   -2.99000200    0.80421900
 C                  5.73499700   -2.19134500   -0.66097100
 H                  4.94642600   -0.23828800   -1.07022300
 C                 -4.63863300   -3.32037900   -1.01529900
 H                 -3.33186700   -4.78503800   -1.89791100
 H                 -5.67630600   -1.65921200   -0.11315200
 C                 -2.12694700    3.41539200   -3.07845400
 H                 -3.65688800    2.26921400   -4.06893500
 H                 -0.51953700    4.28209000   -1.93502600
 C                 -4.55499400   -0.02066200    2.64072000
 H                 -2.86881700   -1.15784300    3.29922900
 C                 -4.06169200    2.02619600    1.48294300
 H                 -1.99482800    2.52800500    1.28778900
 C                  4.33506800    3.74520600    0.51011800
 H                  3.58910500    4.37612400   -1.40619800
 H                  4.93015600    2.82649500    2.36641200
 C                  5.48066600   -3.45661800   -0.12951700
 H                  4.02162100   -4.72632300    0.81434500
 H                  6.71271800   -1.95936300   -1.06870600
 H                 -5.50381300   -3.97392200   -1.01215700
 H                 -2.37891500    4.34083900   -3.58405500
 C                 -4.99915400    1.12040100    1.97349300
 H                 -5.26953800   -0.74679800    3.01211000
 H                 -4.38714400    2.91288800    0.95020700
 H                  4.84143200    4.68160900    0.71457500
 H                  6.26066000   -4.20985200   -0.12389800
 H                 -6.05954500    1.29580300    1.83094500
 H                  0.36944400   -2.06288700    0.84582700
 H                 -0.75645000   -1.07803200    1.97907000
74
3R_a-Styrene_Phdown-CPhfirst
 Co                 0.34208700    0.50675500   -1.05470500
 P                 -0.91268300    0.58474600    0.85189800
 P                  2.14200800    0.27877300    0.14693300
 C                  0.34881100    1.29004900    2.03476100
 C                 -2.35851500    1.70362900    0.97525800
 C                 -1.43827200   -0.91691300    1.79687200
 C                  0.11388500   -1.27158300   -1.85250800
 C                 -0.91951000   -0.47701600   -2.58474900
 C                  1.62461000    0.44152900    1.94333400
 C                  3.03674400   -1.32782400    0.03281600
 C                  3.52300800    1.50178700    0.03054200
 H                  0.55892400    2.30678900    1.69914800
 H                 -0.03889800    1.31900900    3.05540900
 C                 -2.24726400    3.03783100    1.38402000
 C                 -3.60192700    1.23388100    0.52925100
 C                 -2.45289900   -0.91709300    2.76262900
 C                 -0.73175200   -2.10434600    1.56243300
 H                 -0.23676500   -2.10131400   -1.25010600
 H                  0.95650400   -1.58751700   -2.47117600
 C                 -0.64710200   -0.37380200   -4.10010500
 C                 -2.39080300   -0.76063700   -2.28426400
 H                  2.44186500    0.87481000    2.52205100
 H                  1.42006200   -0.55445000    2.33771200
 C                  3.06376900   -2.29884400    1.03804000
 C                  3.66323800   -1.60894700   -1.19065800
 C                  3.26064700    2.76811300   -0.50122000
 C                  4.80720500    1.21376800    0.51289900
 C                 -3.35935900    3.87818900    1.36215100
 H                 -1.29621100    3.43307900    1.71735100
 C                 -4.71000800    2.07426700    0.50977400
 H                 -3.70458300    0.20943400    0.19407000
 C                 -2.75961000   -2.07957900    3.46634400
 H                 -3.01124900   -0.00957700    2.95912500
 C                 -1.03038100   -3.26393000    2.27530800
 H                  0.05149200   -2.12009000    0.81480700
 H                 -1.28580400    0.36486500   -4.58956900
 H                 -0.82243200   -1.34657600   -4.56569700
 H                  0.39407700   -0.09029300   -4.27179200
 C                 -3.36272500    0.14906000   -2.72302800
 C                 -2.82033500   -1.88952600   -1.58303800
 C                  3.70085800   -3.52279300    0.82484800
 H                  2.59493100   -2.11830100    1.99647300
 C                  4.30453300   -2.82400500   -1.39996500
 H                  3.64418900   -0.86822000   -1.98318900
 C                  4.26549600    3.73414700   -0.54595500
 H                  2.26553500    2.98064100   -0.87678500
 C                  5.80907500    2.17895100    0.46381800
 H                  5.02714800    0.23203700    0.91688400
 C                 -4.59372800    3.39973400    0.92772000
 H                 -3.25829300    4.90876600    1.68426800
 H                 -5.66159400    1.69209700    0.15779500
 C                 -2.04951300   -3.25583900    3.22574000
 H                 -3.55234000   -2.06588900    4.20639600
 H                 -0.47127600   -4.17262000    2.08085300
 C                 -4.71629400   -0.07011700   -2.49195100
 H                 -3.05205100    1.05285500   -3.23608300
 C                 -4.17642900   -2.10826500   -1.33618900
 H                 -2.09949200   -2.60621900   -1.21561600
 C                  4.32266200   -3.78880500   -0.39105200
 H                  3.71157700   -4.26453100    1.61575500
 H                  4.78486400   -3.02246800   -2.35148700
 C                  5.53983600    3.44199300   -0.06514500
 H                  4.05183300    4.71266900   -0.96169000
 H                  6.80060800    1.94535600    0.83577000
 H                 -5.45683800    4.05576200    0.90975100
 H                 -2.29080500   -4.15920700    3.77471300
 C                 -5.13134600   -1.20440600   -1.79428100
 H                 -5.44530400    0.65323100   -2.83967400
 H                 -4.48169800   -2.98783300   -0.78026400
 H                  4.81697500   -4.73955400   -0.55488100
 H                  6.32216800    4.19180600   -0.10471900
 H                 -6.18478600   -1.37565300   -1.60320100
 H                  0.35343500    2.05702300   -0.95416100
 H                 -0.84162700    0.66896200   -2.26036500
  74
TS34R_a-Styrene_Phdown-CPhfirst
 Co                -0.06294700   -0.14628500    1.14659900
 P                  1.42276000    0.45440800   -0.38515700
 P                 -1.65529000    0.47022900   -0.19572400
 C                  0.44683300    1.05741000   -1.88759400
 C                  2.42031900    1.95455600    0.02536200
 C                  2.70007000   -0.64905700   -1.12089400
 C                  0.74848200   -0.86917000    2.94410600
 C                  1.36207200   -2.14184100    2.31852700
 C                 -0.92442000    0.36874100   -1.92302000
 C                 -3.25906100   -0.42118700   -0.33284400
 C                 -2.18207500    2.24368700   -0.17309700
 H                  0.31900000    2.13349600   -1.74730900
 H                  1.00397600    0.91154100   -2.81462200
 C                  3.23987200    2.58937400   -0.91687500
 C                  2.33618000    2.48385200    1.31690100
 C                  3.87912000   -0.88467200   -0.39851000
 C                  2.46430300   -1.39362500   -2.28193800
 H                  0.23425400   -1.14558000    3.87286300
 H                  1.51900900   -0.15295700    3.24233100
 C                  1.67578100   -3.23179300    3.36147900
 C                  0.47944000   -2.69583400    1.20269700
 H                 -1.57888500    0.82053600   -2.67252900
 H                 -0.81119200   -0.69825000   -2.14173600
 C                 -3.72625600   -1.02943000   -1.50168300
 C                 -4.00783500   -0.55211800    0.84419400
 C                 -1.30762700    3.18514400    0.38379700
 C                 -3.38560000    2.68876000   -0.73381500
 C                  3.95088500    3.73577100   -0.57448500
 H                  3.32740600    2.17951700   -1.91718500
 C                  3.04695000    3.63355600    1.66140300
 H                  1.71460900    1.98768500    2.05481200
 C                  4.79953900   -1.83366100   -0.83044500
 H                  4.07250400   -0.31988800    0.50724800
 C                  3.38677900   -2.34523500   -2.71456200
 H                  1.55039900   -1.25444900   -2.84633100
 H                  2.16061500   -4.09619500    2.89759300
 H                  0.75467700   -3.57838800    3.84040000
 H                  2.33754300   -2.83959500    4.13985200
 C                  1.05472600   -3.24176400    0.04470200
 C                 -0.92098300   -2.72517300    1.32143900
 C                 -4.91189200   -1.76562200   -1.49027500
 H                 -3.16807300   -0.94720200   -2.42542400
 C                 -5.19631200   -1.27349300    0.85315900
 H                 -3.63324400   -0.10438900    1.75903300
 C                 -1.61964700    4.54277900    0.36863500
 H                 -0.37813700    2.85659000    0.83519600
 C                 -3.70368900    4.04523800   -0.73839200
 H                 -4.08030200    1.97280100   -1.15831500
 C                  3.85367000    4.26139200    0.71532200
 H                  4.58313300    4.21926100   -1.31103700
 H                  2.97260700    4.03361100    2.66645100
 C                  4.55482600   -2.57173600   -1.99051100
 H                  5.70792100   -2.00003400   -0.26194500
 H                  3.18682000   -2.91585000   -3.61496200
 C                  0.26540100   -3.75858900   -0.97589300
 H                  2.13302000   -3.23458100   -0.06274500
 C                 -1.71548900   -3.24947200    0.29633300
 H                 -1.39552800   -2.38653400    2.23253500
 C                 -5.64867100   -1.89038900   -0.31532300
 H                 -5.25681900   -2.24246900   -2.40122300
 H                 -5.76439300   -1.36706000    1.77208500
 C                 -2.82011300    4.97577500   -0.19184500
 H                 -0.92745700    5.25819500    0.79868200
 H                 -4.64211600    4.37621200   -1.16988200
 H                  4.40910300    5.15399200    0.98059100
 H                  5.26947400   -3.31507000   -2.32491200
 C                 -1.12712400   -3.75303300   -0.85768400
 H                  0.73702900   -4.15405200   -1.86858200
 H                 -2.79363800   -3.24412100    0.40057500
 H                 -6.56763100   -2.46564400   -0.30678200
 H                 -3.06853100    6.03121000   -0.19880200
 H                 -1.74659400   -4.14412200   -1.65723500
 H                 -0.54325700   -0.33862200    2.56612300
 H                  2.29947400   -1.84430400    1.83997500
74
4R_a-Styrene_Phdown-CPhfirst
 Co                -0.03557600   -0.63643900    0.61326800
 P                  1.27689100    0.43527500   -0.81116500
 P                 -1.74825600    0.14757100   -0.47166300
 C                  0.22144800    0.97646400   -2.28653200
 C                  2.06234600    2.04389300   -0.37973400
 C                  2.59647600   -0.60801700   -1.53391700
 C                  2.15449800    0.05165000    3.09196200
 C                  2.27380100   -1.35231700    2.48765100
 C                 -1.16055500    0.30954600   -2.24233500
 C                 -3.36181800   -0.70284800   -0.71472100
 C                 -2.21925500    1.86172400    0.01961500
 H                  0.12169100    2.05856600   -2.18928700
 H                  0.74284300    0.77920100   -3.22517000
 C                  3.23679400    2.53733100   -0.95959800
 C                  1.36856400    2.84596600    0.53715000
 C                  3.84763500   -0.70600700   -0.90765200
 C                  2.28859600   -1.50509600   -2.56518300
 H                  1.37254600    0.09024700    3.85657900
 H                  3.09299700    0.35183300    3.56757900
 C                  2.69966200   -2.37402400    3.55775000
 C                  1.00783300   -1.82509600    1.78258400
 H                 -1.88935100    0.82927100   -2.86920800
 H                 -1.10733600   -0.72370000   -2.59676400
 C                 -3.32082100   -2.09426400   -0.88142600
 C                 -4.59969500   -0.04977200   -0.73321100
 C                 -2.42897100    2.08856500    1.38812700
 C                 -2.30188200    2.94462200   -0.86195700
 C                  3.71703500    3.79891900   -0.61248200
 H                  3.77741900    1.93896300   -1.68314700
 C                  1.84246000    4.11122600    0.87277800
 H                  0.44924600    2.48103400    0.98324800
 C                  4.77712600   -1.65314600   -1.32627400
 H                  4.09239200   -0.04063000   -0.08822300
 C                  3.21796400   -2.45811000   -2.97803200
 H                  1.31612700   -1.47449800   -3.04324100
 H                  2.81539200   -3.36952300    3.12106200
 H                  1.93991000   -2.44138800    4.34305200
 H                  3.64847600   -2.08962800    4.02489100
 C                  1.11675700   -2.83822700    0.76010900
 C                 -0.31783600   -1.72341100    2.37694400
 C                 -4.49456400   -2.81538300   -1.08290800
 H                 -2.36911200   -2.61091800   -0.82428200
 C                 -5.77407500   -0.77604700   -0.92404100
 H                 -4.64829500    1.02391200   -0.59303300
 C                 -2.71270500    3.36567300    1.86249200
 H                 -2.35856200    1.25485100    2.07941500
 C                 -2.57173400    4.22725500   -0.38533300
 H                 -2.15385300    2.80053400   -1.92496800
 C                  3.02259700    4.58806200    0.30348900
 H                  4.63146500    4.16778500   -1.06396500
 H                  1.29174200    4.72016100    1.58072000
 C                  4.46589200   -2.53371500   -2.36325700
 H                  5.74316900   -1.70945600   -0.83697000
 H                  2.96360100   -3.14444900   -3.77809600
 C                  0.10608700   -3.73994000    0.49527400
 H                  2.04126000   -2.88939300    0.19365300
 C                 -1.27162200   -2.77665700    2.21299300
 H                 -0.45439000   -1.07281800    3.23657000
 C                 -5.72454400   -2.15786200   -1.10385500
 H                 -4.45025000   -3.89158500   -1.20919600
 H                 -6.72861000   -0.26114500   -0.93391900
 C                 -2.77653200    4.44133700    0.97584700
 H                 -2.87532300    3.52373800    2.92279600
 H                 -2.62122600    5.05873000   -1.07951700
 H                  3.39792000    5.56971200    0.56985000
 H                  5.18814500   -3.27575400   -2.68360900
 C                 -1.07609400   -3.77438000    1.29122400
 H                  0.24111500   -4.46542600   -0.30096600
 H                 -2.17887200   -2.75333600    2.80922600
 H                 -6.63991800   -2.72003200   -1.25129200
 H                 -2.98406100    5.43943900    1.34461500
 H                 -1.81707800   -4.54994100    1.13828200
 H                  1.91501800    0.78832500    2.32260800
 H                  3.05958500   -1.31902200    1.72364400
  72
1R_a-Styrene_Phup-CPhfirst
 Co                 0.05745100   -0.20971500    1.04683100
 P                 -1.27950200    0.66484500   -0.48013100
 P                  1.69449000   -0.01580100   -0.36561800
 C                 -0.45564200    0.33041600   -2.12923400
 C                 -3.04847800    0.25989600   -0.73841000
 C                 -1.27305200    2.51127100   -0.46805400
 C                  0.61075200   -0.67870200    2.94774800
 C                 -0.78909800   -0.88604900    2.71832300
 C                  1.03392500    0.67931100   -1.98531700
 C                  3.12690800    1.08767300   -0.02233400
 C                  2.50852100   -1.59724700   -0.83080500
 H                 -0.58054400   -0.73768000   -2.32533300
 H                 -0.92850900    0.89478100   -2.93635800
 C                 -3.49753200   -0.61659800   -1.72949100
 C                 -3.96806000    0.75554200    0.19627800
 C                 -2.07725400    3.26720700   -1.33022100
 C                 -0.38884000    3.17403000    0.39040200
 H                  0.86992100    0.11755700    3.64334100
 H                  1.30564300   -1.51508800    2.99456800
 C                 -1.82638100   -0.10494800    3.49370700
 C                 -1.19772300   -1.97842900    1.83393600
 H                  1.61886600    0.33856100   -2.84174700
 H                  1.15753600    1.76253700   -1.91032800
 C                  4.12692800    1.33350100   -0.97134000
 C                  3.20234200    1.70510500    1.22916800
 C                  2.14631000   -2.33148500   -1.96459000
 C                  3.43233400   -2.14882300    0.06814900
 C                 -4.84162800   -0.98300100   -1.79073600
 H                 -2.80573700   -1.03118600   -2.45170600
 C                 -5.30816400    0.39087600    0.13425000
 H                 -3.62729800    1.42956200    0.97491100
 C                 -1.99443200    4.65682300   -1.33445900
 H                 -2.77711400    2.76692700   -1.99042700
 C                 -0.30089700    4.56497200    0.38242700
 H                  0.23218200    2.60109900    1.07112500
 H                 -2.19605800   -0.67321900    4.35786700
 H                 -2.68923600    0.16426800    2.88013800
 H                 -1.38879800    0.82204400    3.87213600
 C                 -2.56195600   -2.25847000    1.54055400
 C                 -0.22247700   -2.70734200    1.08740600
 C                  5.17795600    2.19598400   -0.67460400
 H                  4.08775600    0.84220700   -1.93757800
 C                  4.25691800    2.56791100    1.52726300
 H                  2.43694800    1.48622200    1.96668500
 C                  2.70677700   -3.58628800   -2.20188600
 H                  1.42153300   -1.93924900   -2.66735600
 C                  3.99019700   -3.40038900   -0.17003500
 H                  3.70974900   -1.59367000    0.95791000
 C                 -5.74958000   -0.48278200   -0.86103800
 H                 -5.17609900   -1.66586400   -2.56385700
 H                 -6.00799300    0.78386100    0.86332600
 C                 -1.10337800    5.30824000   -0.48036200
 H                 -2.62458700    5.23249800   -2.00334300
 H                  0.39243900    5.06413400    1.04984000
 C                 -2.92021600   -3.12353200    0.52608700
 H                 -3.33997600   -1.76220600    2.10512300
 C                 -0.60750500   -3.56702900    0.04919700
 H                  0.81977800   -2.69820800    1.37168700
 C                  5.24275700    2.81607900    0.57488800
 H                  5.94937100    2.38265300   -1.41351200
 H                  4.30967300    3.04049000    2.50174900
 C                  3.62872000   -4.12453900   -1.30731300
 H                  2.41789000   -4.14397900   -3.08597900
 H                  4.70572200   -3.81278800    0.53256200
 H                 -6.79332000   -0.77195200   -0.90820500
 H                 -1.03858400    6.39047100   -0.48626900
 C                 -1.94536800   -3.76665100   -0.25398200
 H                 -3.97181900   -3.29049700    0.32017300
 H                  0.16568100   -4.08759400   -0.50539300
 H                  6.06389700    3.48582300    0.80474900
 H                  4.06079900   -5.10147200   -1.49154600
 H                 -2.23781700   -4.42960600   -1.06058200
74
TS12R_a-Styrene_Phup-CPhfirst
 Co                -0.07978700   -0.37634300   -0.78626600
 P                  0.87372100    0.87472000    0.75169000
 P                 -1.94647900   -0.28303100    0.37886800
 C                 -0.16888800    0.70837200    2.30793300
 C                  2.59338600    0.60700500    1.33631400
 C                  0.73920000    2.69420900    0.48137000
 C                 -0.23303100   -1.26438000   -2.56172200
 C                  1.07582700   -0.68950400   -2.38965100
 C                 -1.64350900    0.79981700    1.88637400
 C                 -3.44582500    0.49605200   -0.34607600
 C                 -2.58209500   -1.86699900    1.06410100
 H                  0.05700200   -0.26789200    2.74468900
 H                  0.09013300    1.47582600    3.04013200
 C                  2.89559200   -0.58705000    2.00491900
 C                  3.64125100    1.46892700    0.99097100
 C                  1.15015000    3.63065600    1.44015600
 C                  0.13527900    3.15097300   -0.69408800
 H                 -0.90619200   -0.79247200   -3.27693000
 H                 -0.37847300   -2.34059500   -2.51049700
 C                  1.36645700    0.61543000   -3.12741400
 C                  2.26758100   -1.52059700   -2.06674000
 H                 -2.32615200    0.56255600    2.70508100
 H                 -1.86868100    1.81633700    1.55202800
 C                 -4.67873400    0.52223000    0.31761200
 C                 -3.32562500    1.11838500   -1.59218300
 C                 -2.33001600   -2.28685000    2.37453000
 C                 -3.23547800   -2.74274500    0.18448200
 C                  4.20862100   -0.89848200    2.34248100
 H                  2.10781000   -1.29163400    2.24608800
 C                  4.95654800    1.15305900    1.32562600
 H                  3.43293400    2.38720700    0.45525700
 C                  0.96483200    4.99243000    1.22124900
 H                  1.62719200    3.29486200    2.35418900
 C                 -0.05632400    4.51452200   -0.91247500
 H                 -0.18787800    2.43568500   -1.44054600
 H                  1.85729600    0.42503400   -4.09151800
 H                  2.00591100    1.29346800   -2.55746000
 H                  0.43722000    1.15375400   -3.33582200
 C                  3.46626000   -0.92343600   -1.62833600
 C                  2.25888400   -2.92506400   -2.16023000
 C                 -5.76959100    1.16985700   -0.25551900
 H                 -4.78697700    0.02443800    1.27508400
 C                 -4.41671600    1.77091000   -2.16397000
 H                 -2.37718900    1.06979800   -2.11600500
 C                 -2.73347000   -3.55275000    2.80057700
 H                 -1.82204300   -1.63425700    3.07417400
 C                 -3.64461900   -4.00017800    0.61358800
 H                 -3.42054700   -2.43154900   -0.83790200
 C                  5.24442900   -0.02840100    2.00529600
 H                  4.42472600   -1.82851500    2.85583700
 H                  5.75678000    1.83107700    1.05008700
 C                  0.35955600    5.43672300    0.04431400
 H                  1.29063800    5.70800400    1.96788600
 H                 -0.52862000    4.85278900   -1.82768800
 C                  4.57605900   -1.68066800   -1.27655400
 H                  3.51431000    0.15166000   -1.51963800
 C                  3.36993500   -3.68707400   -1.80587100
 H                  1.36969300   -3.42865700   -2.51900100
 C                 -5.63881200    1.79797200   -1.49529200
 H                 -6.72245000    1.18338700    0.26188400
 H                 -4.31452900    2.24867100   -3.13187700
 C                 -3.39240600   -4.41068100    1.92416000
 H                 -2.53224300   -3.86556400    3.81921400
 H                 -4.15595800   -4.66357100   -0.07495500
 H                  6.26850500   -0.27526100    2.26105700
 H                  0.21397900    6.49784300   -0.12354400
 C                  4.53835100   -3.07354100   -1.35789100
 H                  5.46778400   -1.17894500   -0.91750000
 H                  3.32299700   -4.76834800   -1.88966100
 H                 -6.49027100    2.30056800   -1.94024300
 H                 -3.70550100   -5.39378700    2.25668600
 H                  5.40205300   -3.66692800   -1.07900400
 H                  0.17398700   -2.37923300    0.40686500
 H                  0.87001300   -2.27460200    0.14212100
  74
2R_a-Styrene_Phup-CPhfirst
 Co                -0.15307800    0.71708700   -0.33593600
 P                 -1.29922700   -1.01808700    0.63795400
 P                  1.66384100   -0.18715200    0.52652600
 C                 -0.30556600   -1.38562700    2.17895500
 C                 -3.02281300   -0.82380600    1.23455300
 C                 -1.25868600   -2.68113200   -0.15668600
 C                 -0.09626600    0.76629400   -2.36111600
 C                 -1.27138800    1.43201500   -1.89727800
 C                  1.16276500   -1.53285000    1.75812800
 C                  2.91911700   -1.10040500   -0.47664700
 C                  2.73801300    0.93478100    1.52379900
 H                 -0.43143400   -0.53777000    2.85575500
 H                 -0.67038300   -2.28457700    2.68143200
 C                 -3.28363900   -0.01468100    2.34966200
 C                 -4.10654900   -1.32026600    0.49724800
 C                 -1.92451500   -3.79254000    0.37894600
 C                 -0.44190400   -2.85536700   -1.27910400
 H                 -0.22567500   -0.19345400   -2.85390500
 H                  0.72679900    1.34651400   -2.77185300
 C                 -2.60728800    0.73947900   -2.10168500
 C                 -1.28646700    2.91940300   -1.81051200
 H                  1.83119900   -1.52618800    2.62072500
 H                  1.29989500   -2.48047400    1.23305800
 C                  3.90911400   -1.88838800    0.12734700
 C                  2.88218000   -1.00759000   -1.86952000
 C                  2.34988900    1.31273500    2.81537700
 C                  3.88246500    1.51547400    0.96492300
 C                 -4.59245400    0.26801300    2.73118200
 H                 -2.46653300    0.40862500    2.92207600
 C                 -5.41485700   -1.03320300    0.87853700
 H                 -3.92838900   -1.93389500   -0.37754000
 C                 -1.78479800   -5.04723800   -0.20664600
 H                 -2.55843800   -3.67347400    1.25049300
 C                 -0.29479800   -4.11448900   -1.85994800
 H                  0.08872000   -2.00431300   -1.68627600
 H                 -3.07813800    1.05041700   -3.04425800
 H                 -3.31269500    0.93939100   -1.29152500
 H                 -2.45849300   -0.34100500   -2.14213200
 C                 -2.48961900    3.64779000   -1.80910900
 C                 -0.09337500    3.66281100   -1.67733700
 C                  4.83087000   -2.58141500   -0.65091200
 H                  3.96468100   -1.95676100    1.20820200
 C                  3.80999800   -1.69772600   -2.65058200
 H                  2.12185100   -0.39344000   -2.33243200
 C                  3.09970100    2.23588900    3.53930400
 H                  1.45597800    0.89062000    3.26156400
 C                  4.62765500    2.44527700    1.68739500
 H                  4.19577400    1.23530700   -0.03420700
 C                 -5.66343500   -0.24120000    1.99819700
 H                 -4.77540300    0.89084600    3.59977800
 H                 -6.24079100   -1.42817900    0.29738800
 C                 -0.96824300   -5.21065600   -1.32735700
 H                 -2.30809100   -5.89935100    0.21287000
 H                  0.34792500   -4.23470500   -2.72467800
 C                 -2.50125100    5.03656000   -1.68806300
 H                 -3.43392800    3.12776000   -1.90427300
 C                 -0.10542400    5.04623100   -1.55590500
 H                  0.85862000    3.14558400   -1.65260500
 C                  4.78220000   -2.48806200   -2.04316300
 H                  5.58997000   -3.19125600   -0.17364400
 H                  3.77036100   -1.61694800   -3.73117500
 C                  4.24126300    2.80637300    2.97680900
 H                  2.79112300    2.51232300    4.54148900
 H                  5.51313200    2.88529100    1.24208900
 H                 -6.68212200   -0.01816100    2.29413300
 H                 -0.85757400   -6.18993900   -1.77939600
 C                 -1.31193000    5.74892900   -1.55988000
 H                 -3.45031800    5.56286200   -1.69550900
 H                  0.83340900    5.58030300   -1.45183600
 H                  5.50207200   -3.02756100   -2.64845000
 H                  4.82303100    3.52801900    3.53884200
 H                 -1.32173700    6.82878600   -1.46389700
 H                 -0.30752300    1.70515800    1.03743300
 H                 -1.00275000    1.80240700    0.61184500
74
TS23R_a-Styrene_Phup-CPhfirst
 Co                -0.04131300   -0.83580400    0.05499600
 P                 -1.58186300    0.77345900   -0.58286100
 P                  1.51127000    0.60477800   -0.56287300
 C                 -0.73211300    1.45242600   -2.09753200
 C                 -3.23582700    0.25430300   -1.17895600
 C                 -1.87999900    2.34979400    0.33015500
 C                 -0.01631400   -1.04237300    2.07025500
 C                 -0.87731100   -2.05714100    1.53385800
 C                  0.69012800    1.87103900   -1.70029800
 C                  2.43562900    1.72376200    0.58370500
 C                  2.87790400   -0.10137800   -1.57971900
 H                 -0.70539000    0.64840200   -2.83280200
 H                 -1.28809500    2.29536200   -2.51413900
 C                 -3.33601600   -0.53660600   -2.33269000
 C                 -4.39175500    0.49209100   -0.42285100
 C                 -2.76200200    3.34530700   -0.11452000
 C                 -1.09461800    2.59696100    1.46090300
 H                 -0.48437900   -0.22942900    2.61715700
 H                  0.94423700   -1.35311500    2.47175500
 C                 -2.36858200   -1.88105300    1.78615400
 C                 -0.35341400   -3.47198300    1.55359600
 H                  1.31690100    2.03738100   -2.57809400
 H                  0.65113900    2.80303300   -1.13345400
 C                  3.16940900    2.81627100    0.09928900
 C                  2.40447600    1.48853800    1.96011700
 C                  2.59407200   -0.58282200   -2.86424500
 C                  4.17360700   -0.24578300   -1.07201300
 C                 -4.56614900   -1.05125300   -2.73293200
 H                 -2.45086700   -0.76824100   -2.91284400
 C                 -5.62017100   -0.02814400   -0.82332900
 H                 -4.33417500    1.08950700    0.47940100
 C                 -2.85970100    4.55523800    0.56584400
 H                 -3.37549200    3.17067700   -0.99136500
 C                 -1.18499200    3.81328600    2.13745400
 H                 -0.39856200    1.83941700    1.79715700
 H                 -2.62176700   -2.21613900    2.79730000
 H                 -2.98124000   -2.43303400    1.07027200
 H                 -2.63277500   -0.82663400    1.70973600
 C                 -1.13742700   -4.54288300    1.99775600
 C                  0.95430600   -3.75390900    1.12532300
 C                  3.84097600    3.66194900    0.97636100
 H                  3.22138600    3.00544900   -0.96720000
 C                  3.08183200    2.33304900    2.84057500
 H                  1.84201100    0.64629100    2.33882600
 C                  3.59129800   -1.17490500   -3.63288700
 H                  1.58522400   -0.51235700   -3.25487300
 C                  5.16841300   -0.85165000   -1.83876400
 H                  4.41073300    0.11866200   -0.07974900
 C                 -5.71306700   -0.79762400   -1.98164700
 H                 -4.62728200   -1.65723500   -3.63009800
 H                 -6.50514200    0.16841100   -0.22817600
 C                 -2.06983600    4.79199600    1.69301700
 H                 -3.54706200    5.31728000    0.21522000
 H                 -0.56136800    3.99282800    3.00589500
 C                 -0.62887800   -5.84239800    2.03219800
 H                 -2.15546400   -4.37336500    2.32359600
 C                  1.46348000   -5.04612100    1.16016400
 H                  1.58104900   -2.95118600    0.75140100
 C                  3.79717100    3.42247100    2.35086300
 H                  4.40117400    4.50589400    0.58943700
 H                  3.04685700    2.13865900    3.90672500
 C                  4.88236500   -1.31238000   -3.12152600
 H                  3.35938500   -1.53734500   -4.62821600
 H                  6.16777500   -0.95927800   -1.43180600
 H                 -6.66957800   -1.20159200   -2.29331900
 H                 -2.14464400    5.73755500    2.21834600
 C                  0.67285300   -6.10214900    1.61645100
 H                 -1.25921300   -6.65232800    2.38349200
 H                  2.47640100   -5.23184000    0.81980800
 H                  4.32094800    4.08196800    3.03370100
 H                  5.65720400   -1.78008700   -3.71839900
 H                  1.06618400   -7.11222700    1.63888800
 H                  0.00982600   -1.19655500   -1.41826200
 H                 -0.96008400   -1.98718900   -0.13497000
  74
3R_a-Styrene_Phup-CPhfirst
 Co                -0.01254800    0.76672000    0.06111200
 P                 -1.56677500   -0.82448500    0.59452200
 P                  1.54362600   -0.66835500    0.56361300
 C                 -0.69571300   -1.67279200    2.00982900
 C                 -3.19944400   -0.34120000    1.27464200
 C                 -1.90486700   -2.28759400   -0.47751000
 C                 -0.12849000    1.16978000   -1.86998700
 C                 -1.00854100    2.23384800   -1.25797700
 C                  0.71677100   -2.05389000    1.54451800
 C                  2.45913300   -1.63973000   -0.71180900
 C                  2.90048900   -0.08259200    1.66546000
 H                 -0.65098700   -0.95453300    2.82800100
 H                 -1.24985400   -2.55476300    2.33941400
 C                 -3.25132800    0.37028600    2.48211400
 C                 -4.38371300   -0.52104900    0.54718300
 C                 -2.77109600   -3.32671000   -0.10745600
 C                 -1.16488700   -2.40961400   -1.65821100
 H                 -0.65551800    0.50673400   -2.55588200
 H                  0.77627200    1.56863900   -2.33175700
 C                 -2.49141100    2.09685600   -1.62896700
 C                 -0.43367000    3.63413500   -1.39966300
 H                  1.35177300   -2.33584800    2.38614100
 H                  0.65895700   -2.90595200    0.86425600
 C                  3.19972300   -2.78126600   -0.37443800
 C                  2.40559500   -1.23473100   -2.04715500
 C                  2.58870500    0.29336300    2.97881300
 C                  4.21573000    0.06365200    1.21106900
 C                 -4.46204700    0.86095900    2.96272700
 H                 -2.34136600    0.56076100    3.03838600
 C                 -5.59278800   -0.02287400    1.02766800
 H                 -4.36391000   -1.05345100   -0.39628700
 C                 -2.90015100   -4.45599400   -0.91020200
 H                 -3.34863500   -3.24888200    0.80713100
 C                 -1.28716800   -3.54597600   -2.45779400
 H                 -0.48328700   -1.61644300   -1.93749400
 H                 -2.64163000    2.29864400   -2.69136200
 H                 -3.11954500    2.77708800   -1.04852900
 H                 -2.82217500    1.07573900   -1.43335900
 C                 -0.77382800    4.46172600   -2.47527200
 C                  0.50632400    4.10029000   -0.47445300
 C                  3.86266900   -3.50775300   -1.35863600
 H                  3.26391700   -3.10128200    0.65970800
 C                  3.07449100   -1.95986000   -3.03375200
 H                  1.82929900   -0.35551700   -2.30365600
 C                  3.57739400    0.78284200    3.82643000
 H                  1.56525600    0.22282400    3.32891700
 C                  5.20224300    0.56685100    2.05860200
 H                  4.47343300   -0.21879700    0.19749300
 C                 -5.63780400    0.66457000    2.23899000
 H                 -4.48569900    1.40465300    3.90065000
 H                 -6.50003400   -0.17281600    0.45289400
 C                 -2.15660500   -4.56819700   -2.08700100
 H                 -3.57559300   -5.25212400   -0.61685000
 H                 -0.69965100   -3.63022800   -3.36506300
 C                 -0.19066700    5.71893900   -2.61858300
 H                 -1.49300000    4.12480800   -3.21225000
 C                  1.09362200    5.35582200   -0.61645800
 H                  0.77309800    3.47183100    0.37072800
 C                  3.80027900   -3.09811200   -2.69177700
 H                  4.43005000   -4.39112900   -1.08744000
 H                  3.02463800   -1.63564100   -4.06724900
 C                  4.88811400    0.92210800    3.36816100
 H                  3.32402400    1.06441800    4.84252900
 H                  6.21713100    0.67754300    1.69304300
 H                 -6.57927200    1.05076200    2.61275200
 H                 -2.25520200   -5.45160200   -2.70795000
 C                  0.74579500    6.17258400   -1.69029700
 H                 -0.46910400    6.34617800   -3.45867600
 H                  1.81882600    5.69548400    0.11495500
 H                  4.31730100   -3.66503500   -3.45789800
 H                  5.65680200    1.30993300    4.02706800
 H                  1.19790400    7.15160500   -1.80309900
 H                 -0.03320900    1.06294100    1.57794400
 H                 -1.04211300    2.11253900   -0.08211000
74
TS34R_a-Styrene_Phup-CPhfirst
 Co                 0.01666700   -0.53606800    1.17345500
 P                 -1.61439400    0.10128800   -0.10325300
 P                  1.35209700    0.54140400   -0.20924200
 C                 -0.89161300   -0.05421600   -1.82331200
 C                 -3.19765100   -0.82272500   -0.34428200
 C                 -2.20117800    1.84424600    0.00536900
 C                  0.85314300   -1.84821500    2.61220100
 C                  0.65889800   -3.29617200    2.12148100
 C                  0.55853600    0.46659300   -1.92258300
 C                  1.39911400    2.36260400    0.11643800
 C                  3.14740000    0.22007900   -0.53080600
 H                 -0.89537100   -1.13499800   -1.98146600
 H                 -1.54246900    0.38832000   -2.58099800
 C                 -3.40740900   -1.98668900    0.39788700
 C                 -4.17435700   -0.40983500   -1.25908700
 C                 -1.89046800    2.82404400   -0.94271700
 C                 -2.90128200    2.22123200    1.16032100
 H                  0.73323800   -1.80766100    3.69897600
 H                  1.88019400   -1.51557800    2.42107800
 C                  1.73471700   -4.24489000    2.67535600
 C                  0.59857700   -3.35284400    0.60134800
 H                  1.13829400   -0.21368100   -2.54574900
 H                  0.60477600    1.45636000   -2.37817700
 C                  2.04117100    3.26143100   -0.74351800
 C                  0.73504700    2.86131900    1.24076800
 C                  3.75102900    0.07605600   -1.78471600
 C                  3.94277300    0.07461800    0.61579300
 C                 -4.56643300   -2.74115500    0.21986700
 H                 -2.64995900   -2.28290400    1.11559200
 C                 -5.33387300   -1.15994900   -1.43582300
 H                 -4.03399200    0.50628300   -1.82300100
 C                 -2.26549600    4.15116300   -0.73897100
 H                 -1.34306000    2.56751700   -1.84021800
 C                 -3.28331900    3.54360100    1.35915000
 H                 -3.14247100    1.47013300    1.90577600
 H                  2.72834300   -3.95078000    2.32551600
 H                  1.55637500   -5.27603100    2.35600300
 H                  1.74162200   -4.21892600    3.76894100
 C                  1.65872700   -2.86012700   -0.17299500
 C                 -0.50245800   -3.90170800   -0.06384100
 C                  2.00341500    4.63036900   -0.49233600
 H                  2.57822700    2.89060000   -1.61020300
 C                  0.69693200    4.22986500    1.49558000
 H                  0.22603700    2.17751100    1.91126200
 C                  5.11155100   -0.21666100   -1.88905800
 H                  3.17028800    0.19580200   -2.69102400
 C                  5.30109600   -0.20788100    0.51342600
 H                  3.48250100    0.18067900    1.59356300
 C                 -5.52993600   -2.32944800   -0.69887500
 H                 -4.71909800   -3.64380000    0.80154800
 H                 -6.08738900   -0.83211700   -2.14373600
 C                 -2.96076200    4.51553300    0.41070600
 H                 -2.00341200    4.90123500   -1.47672400
 H                 -3.82767500    3.81848000    2.25601400
 C                  1.61815400   -2.91540700   -1.56411600
 H                  2.52200600   -2.42498800    0.31479500
 C                 -0.55500000   -3.94893100   -1.45633400
 H                 -1.33492100   -4.28469500    0.51580900
 C                  1.32749400    5.11761600    0.62703200
 H                  2.50313600    5.31710200   -1.16693100
 H                  0.16262700    4.60092900    2.36244600
 C                  5.88954900   -0.36084500   -0.74278200
 H                  5.56319500   -0.32742900   -2.86899000
 H                  5.89927500   -0.31612000    1.41143900
 H                 -6.43442400   -2.91164200   -0.83647700
 H                 -3.24679200    5.54902800    0.57031100
 C                  0.50883100   -3.45821800   -2.21175700
 H                  2.45147700   -2.52385200   -2.13583500
 H                 -1.42906600   -4.36136000   -1.94757300
 H                  1.29394200    6.18410100    0.81985000
 H                  6.94569400   -0.59079700   -0.82604400
 H                  0.47136500   -3.49317500   -3.29491900
 H                 -0.41166900   -1.32859100    2.38702600
 H                 -0.31591600   -3.63822000    2.48737100
  74
4R_a-Styrene_Phup-CPhfirst
 Co                -0.06731700   -0.43910400    0.71011200
 P                 -1.29998800    0.54305600   -0.81962700
 P                  1.72560800    0.14567600   -0.41812800
 C                 -0.23194900    0.52910900   -2.36304300
 C                 -2.89392900   -0.21190400   -1.30618700
 C                 -1.64338800    2.34823700   -0.67570300
 C                 -1.83111800    0.73848700    3.14585600
 C                 -2.26189200   -0.68227900    2.75789300
 C                  1.15472700    1.05809600   -1.96602300
 C                  2.97758800    1.28338600    0.31081000
 C                  2.72825100   -1.21417500   -1.16340500
 H                 -0.14927200   -0.50939700   -2.69578100
 H                 -0.68206900    1.11769700   -3.16546100
 C                 -2.94548600   -1.28156200   -2.20855400
 C                 -4.05463300    0.12633600   -0.59392600
 C                 -2.60773600    3.01262400   -1.44405000
 C                 -0.84075600    3.09406300    0.19744400
 H                 -2.60478700    1.23283900    3.74117000
 H                 -0.91437100    0.72812200    3.74290600
 C                 -2.68753600   -1.48001800    4.00443800
 C                 -1.20138900   -1.45283500    1.97209700
 H                  1.87353300    0.94036100   -2.77886600
 H                  1.08737900    2.11989400   -1.71468300
 C                  3.62791100    2.30349700   -0.39553500
 C                  3.26817100    1.10980100    1.67081300
 C                  2.13516300   -2.47945600   -1.24230700
 C                  4.01764100   -1.03145700   -1.67872000
 C                 -4.13459300   -1.98147900   -2.40931300
 H                 -2.05968400   -1.58079300   -2.75477000
 C                 -5.24072400   -0.56979400   -0.79955200
 H                 -4.02551200    0.93724300    0.12489100
 C                 -2.77174200    4.39097900   -1.33122900
 H                 -3.23704500    2.44909900   -2.12354300
 C                 -0.99813300    4.47467200    0.30240700
 H                 -0.08680100    2.59354800    0.79661100
 H                 -1.84401300   -1.58348500    4.69454700
 H                 -3.01584200   -2.48573700    3.72898600
 H                 -3.50528200   -0.98331900    4.53749000
 C                  0.18918800   -1.54531700    2.41817500
 C                 -1.64866700   -2.55128000    1.14379000
 C                  4.54977000    3.12921300    0.24634900
 H                  3.42190000    2.46115500   -1.44767100
 C                  4.19559800    1.92907000    2.30882400
 H                  2.75375800    0.32983800    2.22257000
 C                  2.81061600   -3.53963700   -1.84477600
 H                  1.15485800   -2.64037700   -0.80866900
 C                  4.69445100   -2.09392300   -2.27208200
 H                  4.50002000   -0.06305800   -1.60763700
 C                 -5.28537400   -1.62822200   -1.70885900
 H                 -4.15862300   -2.80590700   -3.11335900
 H                 -6.13024000   -0.29107700   -0.24554300
 C                 -1.96704300    5.12483900   -0.45908600
 H                 -3.52623500    4.89338000   -1.92641600
 H                 -0.36790300    5.03802900    0.98115200
 C                  0.90908300   -2.78055100    2.26345400
 H                  0.51522200   -0.90511600    3.23587000
 C                 -0.86980600   -3.65042500    0.88419800
 H                 -2.64566700   -2.48496100    0.71753200
 C                  4.83678600    2.94285600    1.59760600
 H                  5.04468800    3.91723900   -0.31047400
 H                  4.41193200    1.78162600    3.36101700
 C                  4.09040600   -3.34911500   -2.36096500
 H                  2.34002800   -4.51522200   -1.89622300
 H                  5.69478700   -1.94390700   -2.66337400
 H                 -6.20861400   -2.17428800   -1.86511900
 H                 -2.09624500    6.19787100   -0.37379400
 C                  0.41294700   -3.80357300    1.50456100
 H                  1.87793100   -2.87851200    2.74470700
 H                 -1.24720700   -4.43249100    0.23279600
 H                  5.55385300    3.58659600    2.09442500
 H                  4.62048100   -4.17514600   -2.82189400
 H                  0.98025300   -4.71585300    1.35935300
 H                 -1.65178100    1.35183400    2.25958500
 H                 -3.13457500   -0.59248100    2.09857100




