     156
1a-cisoid
  Cu      4.7330340      7.1265680     13.5692200
  Cu      5.4390820      4.9397730     14.8530440
  N       3.6406690      7.6560340     15.0249960
  N       5.4899690      5.6627900     16.5818300
  C       3.8786550      7.5128040     16.3846140
  N       5.5001230      3.8152260     13.3554440
  C       6.2492670      4.9023130     17.5318040
  C       6.5367300      0.4158660     14.4435210
  N       5.7924100      6.6634300     12.0676580
  C       2.5649290      8.4771570     14.9172890
  C       2.9428890      8.2717700     17.1159180
  C       4.7685040      6.6458040     17.0508380
  C       0.4267490      9.9494710     11.4889490
  C       0.4425530      8.5896490     11.7860660
  C       6.6044130      1.7798020     14.1542810
  C       4.2189980      0.3483260     13.8184110
  C       1.9370880      8.9445540     13.6573370
  C       6.4290900      3.0053940     19.0046210
  C       5.4414720      2.4166610     13.6697450
  C       5.3579970     -0.3006610     14.2726610
  C       2.1006760      8.8613610     16.1913800
  C       1.1816590      8.0681260     12.8510920
  C       1.2035400     10.7938520     12.2815850
  C       5.6822790      3.7281550     18.0727230
  C       7.2082280      9.6341800     12.2408310
  C       1.9544120     10.3265050     13.3586580
  C       7.4286490     11.0110520     12.1562890
  C       5.9688250      5.3975260     11.5262650
  C       7.5448960      5.3196860     17.8883320
  C       5.7699890      4.1328800     12.1171060
  C       8.2489810      4.5626050     18.8281820
  C       5.7715200      9.8030890     10.2755340
  C       6.0306030     11.1726890     10.2347160
  C       6.3828670      9.0124650     11.2790980
  C       6.3161650      7.5341010     11.1656710
  C       6.8719040     11.7986700     11.1532490
  C       6.5946030      5.4984860     10.2675080
  C       7.6996290      3.4183400     19.3883180
  C       4.2330730      1.7123460     13.5157560
  C       6.8341740      6.8419760     10.0513070
  H       9.2457600      4.8789950     19.1243940
  H       8.2610960      2.8446010     20.1202890
  H       6.0069390      2.1050770     19.4410860
  H       4.8132490      6.8107900     18.1319010
  H       2.8901980      8.3277020     18.1962870
  H       1.2468830      9.4987420     16.3763580
  H       1.2198950     11.8574580     12.0487340
  H      -0.1530270      7.9084190     11.1850350
  H       5.5664090     11.7661670      9.4501270
  H       8.0876200     11.4841270     12.8816780
  H       7.3258050      7.3043550      9.2067160
  H       6.8672380      4.6624760      9.6352400
  H       5.9153470      3.2995500     11.4225920
  H       3.2964370     -0.2125500     13.6923160
  H       5.3285410     -1.3630130     14.4979570
  H       7.4240050     -0.0949310     14.8058830
  C       2.9658840      2.3855870     13.0253340
  H       3.1701620      3.4577990     12.9472270
  C       7.9100890      2.5360930     14.3212570
  C       8.6715920      2.1449630     15.5883520
  C       8.7967650      2.3739300     13.0813300
  H       7.6605000      3.6016250     14.4083520
  C       4.2839820      3.2762580     17.6907470
  H       4.0591960      3.7109420     16.7074940
  C       8.1801960      6.5611540     17.2935320
  H       7.5201230      6.9184840     16.4969960
  C       1.8111470      2.2098790     14.0152990
  H       0.9218870      2.7460970     13.6662850
  H       1.5332540      1.1568840     14.1324780
  H       2.0745060      2.5994760     15.0036760
  C       2.5778830      1.8814480     11.6317480
  H       3.3827540      2.0484570     10.9090930
  H       2.3622720      0.8072360     11.6462050
  H       1.6832010      2.3973160     11.2669710
  C       9.5409660      6.2589180     16.6605220
  H      10.2721510      5.9275100     17.4057100
  H       9.4597750      5.4768590     15.8989990
  H       9.9471950      7.1569910     16.1825020
  C       8.2968440      7.6751890     18.3386510
  H       7.3186670      7.9373110     18.7537770
  H       8.9394940      7.3680400     19.1713240
  H       8.7298940      8.5790970     17.8967270
  C       4.1594100      1.7584500     17.5546960
  H       3.1753310      1.5004550     17.1505590
  H       4.9169730      1.3502950     16.8794840
  H       4.2507250      1.2519920     18.5219220
  C       3.2451920      3.8181600     18.6794060
  H       2.2373010      3.4987740     18.3929660
  H       3.4448020      3.4454490     19.6904070
  H       3.2521990      4.9114680     18.7178520
  C       2.7703660     11.3223900     14.1658520
  H       3.3057330     10.7655100     14.9411630
  C       1.0684090      6.5839660     13.1539920
  H       1.8108790      6.3378120     13.9196400
  C       7.9523870      8.8518550     13.3091440
  H       7.5752590      7.8247870     13.3024740
  C       4.8328890      9.2186430      9.2314070
  H       4.7252130      8.1492360      9.4372680
  C       7.2221500     13.2690830     11.0392790
  H       7.7701630     13.5399290     11.9520160
  C       8.1577720     13.5067970      9.8487820
  H       9.0615320     12.8949770      9.9265640
  H       7.6611320     13.2481270      8.9070110
  H       8.4585590     14.5587820      9.7924160
  C       5.9922110     14.1738740     10.9516240
  H       5.4118610     13.9728480     10.0445240
  H       5.3306830     14.0323570     11.8105970
  H       6.2933390     15.2264560     10.9200340
  C       3.4395310      9.8450210      9.3237420
  H       2.7643260      9.3709280      8.6023570
  H       3.0124570      9.7237630     10.3223600
  H       3.4637070     10.9170200      9.0969040
  C       5.3960690      9.3630970      7.8145210
  H       6.3776270      8.8893980      7.7182450
  H       4.7229500      8.8987600      7.0855990
  H       5.5087440     10.4171220      7.5369560
  C       7.7077360      9.4223640     14.7076480
  H       6.6422010      9.4134880     14.9601590
  H       8.2405420      8.8296490     15.4577070
  H       8.0646130     10.4540310     14.7970000
  C       9.4495130      8.7932110     12.9872750
  H       9.8954620      9.7942600     12.9870970
  H       9.9816960      8.1878370     13.7297410
  H       9.6211610      8.3496600     12.0016990
  C      -0.4311890     10.5396470     10.3860660
  H       0.1128910     11.4109120      9.9951090
  C      -1.7582740     11.0462650     10.9647420
  H      -2.3638490     11.5301250     10.1904100
  H      -2.3381950     10.2136180     11.3783850
  H      -1.5912090     11.7673320     11.7704990
  C      -0.6834590      9.5909560      9.2164390
  H      -1.1985010     10.1176230      8.4066610
  H       0.2513010      9.1842160      8.8190160
  H      -1.3214870      8.7497920      9.5093490
  C       3.8179400     12.0184890     13.2954470
  H       4.4311550     12.6922140     13.9049300
  H       4.4831010     11.2968500     12.8140790
  H       3.3498870     12.6177090     12.5062850
  C       1.8759370     12.3462400     14.8704190
  H       1.3192630     12.9532310     14.1476390
  H       1.1470970     11.8590250     15.5254300
  H       2.4790180     13.0270800     15.4809060
  C      -0.3130890      6.2572500     13.7313220
  H      -1.1070270      6.4807080     13.0098070
  H      -0.3831530      5.1947220     13.9906270
  H      -0.5079680      6.8412620     14.6359720
  C       1.3726340      5.7234690     11.9261920
  H       2.3814170      5.9159420     11.5459340
  H       1.3006690      4.6615220     12.1809940
  H       0.6658290      5.9088550     11.1104180
  H       9.5380650      2.8012770     15.7191260
  H       9.0523210      1.1189310     15.5377100
  H       8.0434830      2.2347260     16.4795180
  H       9.7301100      2.9351130     13.1987240
  H       8.2987610      2.7359640     12.1768080
  H       9.0517510      1.3197270     12.9245170
     156
1a-transoid
  Cu     -1.0548740      2.1541910      7.6735450
  Cu      1.4700560      1.7318840      7.0694040
  N      -0.7437320      3.9155350      8.2430380
  N       1.4111690     -0.0736110      7.5728930
  N      -1.6266680      0.4546000      7.0742240
  N       1.7517810      3.4821940      6.4174060
  C      -3.9200960     -0.2668620      7.6350540
  C       5.4640710      0.6420140      9.7328710
  H       5.6939020      1.0927840     10.6966260
  C       0.1303620      4.8352850      7.6911890
  C       0.3724220     -0.9627800      7.3598110
  C      -1.5533790      4.6084680      9.0802230
  C      -2.6793010      4.0248690      9.8501400
  C       4.1377430      0.3213750      9.4332670
  C      -4.8398860      3.2032090     11.4726520
  C      -0.9772440     -0.6804910      7.0626560
  H      -1.5589420     -1.5698740      6.8037060
  C       3.8470270     -0.2811980      8.1928240
  C       3.0630190      0.6018030     10.4686520
  H       2.1027020      0.2878000     10.0473930
  C       6.5103500      0.3876800      8.8496960
  C      -2.4410730      3.2529490     11.0050740
  C      -4.0054860      4.3592110      9.4918150
  C      -2.5385120      1.6861070      4.6064200
  H      -1.5188620      1.5422130      4.9803900
  C      -4.8523080      0.9911190      5.3083700
  H      -5.2181600      1.4707820      4.4041290
  C       2.4923990     -0.8179150      7.9092550
  C       4.8871180     -0.5105880      7.2639000
  C      -3.5281950      2.8592410     11.7894320
  H      -3.3462560      2.2750860     12.6899410
  C       2.8642670      3.5981280      5.5197600
  C      -1.0407530      2.8676050     11.4489010
  H      -0.3349300      3.2550690     10.7072050
  C       0.8290160     -2.2800770      7.5642870
  H       0.2232330     -3.1740160      7.4805940
  C       1.4233770      2.5346120      3.6882650
  H       0.6853230      2.6166760      4.4932910
  C       6.1946760     -0.1748980      7.6130970
  H       6.9922350     -0.3680130      6.8991520
  C      -2.7913930      3.1931400      4.5111280
  H      -3.8055740      3.4052160      4.1547130
  H      -2.0872570      3.6585010      3.8127630
  H      -2.6713030      3.6776010      5.4855930
  C      -3.4854210      1.0200550      5.5879380
  C       1.2017940      4.6038900      6.8039680
  H       1.6374670      5.5225850      6.4005040
  C      -0.1520520      6.1191410      8.1987460
  H       0.3863450      7.0250040      7.9484900
  C      -5.0545840      3.9444290     10.3110820
  H      -6.0710940      4.2162170     10.0353050
  C      -5.7475070      0.3499500      6.1544320
  H      -6.8077510      0.3333120      5.9186910
  C      -5.2766280     -0.2756360      7.2997520
  H      -5.9784490     -0.7815390      7.9575580
  C       4.0773260      4.1686280      5.9638310
  C      -3.6292910     -2.4866270      8.7923880
  H      -4.6786070     -2.7657550      8.6456240
  H      -3.2762210     -2.9797210      9.7043110
  H      -3.0627130     -2.8910770      7.9476550
  C      -0.8722150      1.3461010     11.4921040
  H      -1.5651840      0.8838590     12.2038270
  H       0.1444260      1.0770130     11.7976010
  H      -1.0574170      0.9009750     10.5087290
  C      -1.2007670      5.9722570      9.0920100
  H      -1.6773810      6.7357750      9.6915010
  C      -3.4791630     -0.9656360      8.9111480
  H      -2.4200000     -0.7456680      9.0751750
  C       2.1617630     -2.1871370      7.9314980
  H       2.8397150     -2.9892330      8.1898120
  C       0.8900670      3.3338720      2.4953240
  H       0.7582810      4.3898140      2.7512670
  H      -0.0779110      2.9390270      2.1686640
  H       1.5710220      3.2815040      1.6387940
  C       4.6230790     -1.1199990      5.8972790
  H       3.5378400     -1.2155080      5.7819300
  C      -4.2357090     -0.4511440     10.1379730
  H      -4.1324410      0.6314990     10.2469230
  H      -3.8444560     -0.9237210     11.0456420
  H      -5.3039010     -0.6887520     10.0810070
  C      -4.3250070      5.1683320      8.2453560
  H      -3.3912970      5.3038200      7.6888350
  C       2.7266100      3.1185320      4.2010580
  C       8.7206380     -0.6135310      9.4883700
  H       8.7902660     -1.2077010      8.5704010
  H       8.2296820     -1.2303930     10.2469970
  H       9.7402620     -0.3992920      9.8269410
  C       3.8207150      3.2141600      3.3402180
  H       3.7259310      2.8504580      2.3203670
  C      -5.9846500      2.8145360     12.3867530
  H      -5.5768880      2.1203670     13.1341010
  C       7.9443080      0.6842200      9.2418390
  H       7.9096260      1.2359230     10.1910990
  C       5.1377420      4.2476650      5.0572910
  H       6.0776560      4.6856010      5.3829310
  C      -5.3095620      4.4394070      7.3265460
  H      -4.9475690      3.4427070      7.0583540
  H      -5.4561330      5.0094050      6.4022680
  H      -6.2918710      4.3221720      7.7975300
  C      -2.6180300      1.0214830      3.2286580
  H      -2.4081880     -0.0508140      3.2922260
  H      -1.8927730      1.4710250      2.5420940
  H      -3.6108560      1.1401730      2.7811950
  C       8.6662330      1.5657010      8.2207520
  H       8.7575700      1.0621990      7.2523080
  H       9.6790040      1.8010620      8.5649650
  H       8.1321020      2.5063160      8.0586410
  C       4.2807650      4.6929410      7.3757570
  H       3.3969570      4.4362990      7.9674110
  C      -4.8498870      6.5611260      8.6068720
  H      -5.7849620      6.4946760      9.1743910
  H      -5.0482160      7.1460260      7.7020690
  H      -4.1288290      7.1135560      9.2166850
  C       2.9656880      2.0999100     10.7714590
  H       3.9029640      2.4881310     11.1854120
  H       2.1747230      2.2974030     11.5028890
  H       2.7368030      2.6720640      9.8660930
  C       5.0205760      3.7744650      3.7582940
  H       5.8604320      3.8440920      3.0729190
  C       1.5698730      1.0504080      3.3406680
  H       2.2948160      0.8997410      2.5329700
  H       0.6112630      0.6358480      3.0100770
  H       1.9083730      0.4715800      4.2061880
  C      -7.1114850      2.0901560     11.6473480
  H      -7.8833620      1.7615670     12.3514120
  H      -6.7372100      1.2117320     11.1137370
  H      -7.5943550      2.7456470     10.9146280
  C       5.2214050     -2.5254500      5.7862550
  H       6.3110040     -2.5014600      5.9008260
  H       4.9978440     -2.9631830      4.8072670
  H       4.8192310     -3.1912920      6.5555890
  C       4.4266190      6.2185770      7.3906890
  H       4.5402350      6.5830340      8.4171660
  H       3.5586550      6.7180830      6.9485670
  H       5.3097230      6.5343130      6.8241530
  C      -0.6890680      3.5018290     12.7979040
  H      -0.7805660      4.5913990     12.7563770
  H       0.3408520      3.2580430     13.0818580
  H      -1.3469830      3.1399380     13.5957080
  C       3.2933620     -0.2071310     11.7485680
  H       4.2348050      0.0705760     12.2351770
  H       3.3299540     -1.2796700     11.5350640
  H       2.4846030     -0.0307910     12.4665170
  C       5.1299690     -0.2204910      4.7668280
  H       4.7024830      0.7843240      4.8303230
  H       4.8581140     -0.6456410      3.7942070
  H       6.2209690     -0.1212490      4.7872680
  C       5.4810840      4.0332900      8.0582890
  H       6.4205860      4.2964410      7.5595100
  H       5.3908260      2.9439740      8.0605360
  H       5.5561980      4.3709010      9.0977110
  C      -6.5216450      4.0393480     13.1345360
  H      -6.9415220      4.7694530     12.4336490
  H      -5.7280260      4.5384260     13.6985990
  H      -7.3134610      3.7526220     13.8352920
  C      -3.0249070      0.3926350      6.7636130
     114
1b-cisoid
  Cu      4.8208290      7.0849750     13.5723400
  Cu      5.4476740      4.9367470     14.8239160
  N       3.6120220      7.5785580     14.9243140
  N       5.4000660      5.6778390     16.5527870
  C       3.7372350      7.4608190     16.2964260
  N       5.5936940      3.8424310     13.3005650
  C       6.1999020      4.9699550     17.5086270
  C       6.3082200      0.3212300     14.2597280
  N       6.0009630      6.6741440     12.1685520
  C       2.5748850      8.4183350     14.7024470
  C       2.7581290      8.2547650     16.9283850
  C       4.6177100      6.6213410     17.0083040
  C       1.1982870      9.5465260     10.8185560
  C       1.0040120      8.2484650     11.2748580
  C       6.5138790      1.6794990     14.0067190
  C       3.9781880      0.5201830     13.7066300
  C       2.1282750      8.7984250     13.3424880
  C       6.4612090      3.1918180     19.1083040
  C       5.4142390      2.4471100     13.5740610
  C       5.0560470     -0.2597560     14.1066730
  C       2.0144510      8.8491500     15.9209690
  C       1.4577040      7.8574890     12.5362600
  C       1.8542950     10.4713190     11.6223620
  C       5.6560470      3.8570940     18.1805090
  C       7.2306910      9.6034180     12.6864680
  C       2.3267010     10.1167980     12.8871920
  C       7.1904510     10.9790280     12.9224520
  C       6.2489620      5.4521720     11.5707700
  C       7.5295340      5.3811330     17.7258800
  C       5.9908890      4.1708900     12.0987730
  C       8.2920680      4.6829160     18.6637250
  C       5.6516690      9.9075040     10.8432680
  C       5.6419770     11.2783330     11.1067890
  C       6.4488170      9.0660250     11.6443760
  C       6.5143460      7.6172580     11.3452030
  C       6.4029230     11.8139760     12.1390470
  C       6.9216140      5.6537340     10.3478880
  C       7.7652870      3.6001320     19.3564730
  C       4.1306810      1.8820460     13.4409410
  C       7.1009870      7.0212250     10.2114650
  H       9.3153020      4.9948590     18.8551160
  H       8.3726200      3.0716650     20.0858830
  H       6.0554210      2.3388630     19.6458370
  H       4.6170760      6.7797960     18.0912400
  H       2.6125550      8.3386120     17.9983710
  H       1.1635640      9.5091830     16.0233450
  H       2.0084330     11.4873820     11.2675050
  H       0.8339090      9.8387430      9.8373600
  H       0.4801100      7.5262710     10.6534220
  H       5.0252200     11.9291260     10.4918330
  H       6.3863420     12.8836080     12.3301250
  H       7.7984680     11.3970520     13.7210630
  H       7.5986690      7.5499490      9.4097100
  H       7.2567300      4.8705030      9.6790480
  H       6.1773710      3.3487380     11.4007330
  H       2.9987490      0.0629170     13.5957370
  H       4.9189200     -1.3192190     14.3039690
  H       7.1466900     -0.2908980     14.5809660
  C       2.9462640      2.7179430     12.9939580
  H       3.2354720      3.7695420     13.0985870
  C       7.8944170      2.2836040     14.1883830
  C       8.4795340      1.9809240     15.5704190
  C       8.8458100      1.8287520     13.0769130
  H       7.7915580      3.3716700     14.1096280
  C       4.2367350      3.3795780     17.9306060
  H       3.8532270      3.9228460     17.0599420
  C       8.1190910      6.5655880     16.9842830
  H       7.4368590      6.8027600     16.1605710
  C       1.7077390      2.4968510     13.8639120
  H       0.9153840      3.1953810     13.5753790
  H       1.3040280      1.4844160     13.7548440
  H       1.9322870      2.6568490     14.9231470
  C       2.6298850      2.4734270     11.5149820
  H       3.4911560      2.7005020     10.8788620
  H       2.3548000      1.4267600     11.3423180
  H       1.7938030      3.1016470     11.1889540
  C       9.4844350      6.2501960     16.3703980
  H      10.2454380      6.0643360     17.1360020
  H       9.4350100      5.3675080     15.7249810
  H       9.8306040      7.0943770     15.7649280
  C       8.1939000      7.7985700     17.8902720
  H       7.2076790      8.0673000     18.2816750
  H       8.8534320      7.6156510     18.7462010
  H       8.5858070      8.6604090     17.3393670
  C       4.1822930      1.8868720     17.5953120
  H       3.1573070      1.5933370     17.3447090
  H       4.8209830      1.6440390     16.7407990
  H       4.5002010      1.2687560     18.4420500
  C       3.3271390      3.7098610     19.1185050
  H       2.2994500      3.3874740     18.9197330
  H       3.6694380      3.2022370     20.0273450
  H       3.3108170      4.7845920     19.3255830
  C       3.0463470     11.1306060     13.7330580
  H       2.5079850     11.3378460     14.6631740
  H       4.0438510     10.7759290     14.0120800
  H       3.1665120     12.0712460     13.1902230
  C       1.2009960      6.4586770     13.0259190
  H       0.5036570      5.9379850     12.3637530
  H       2.1262930      5.8741730     13.0722260
  H       0.7831170      6.4629080     14.0378910
  C       8.1280430      8.7268730     13.5161840
  H       7.5514310      8.0795960     14.1856840
  H       8.7300340      8.0656190     12.8844260
  H       8.8028420      9.3320910     14.1280330
  C       4.8113980      9.3516840      9.7267570
  H       5.4283610      8.9327100      8.9253740
  H       4.1594100      8.5479910     10.0831750
  H       4.1779730     10.1310370      9.2961450
  H       9.4351540      2.5006090     15.6978520
  H       8.6708800      0.9106770     15.7054170
  H       7.8087710      2.3078190     16.3707130
  H       9.8317450      2.2896800     13.1998070
  H       8.4659550      2.1001130     12.0868990
  H       8.9779580      0.7410740     13.0948090
     114
1b-transoid
  Cu     -1.0477460      2.1755610      7.6072910
  Cu      1.4338460      1.7411590      7.0378980
  N      -0.7005870      3.9438750      8.1313060
  N       1.3050770     -0.0731610      7.4995930
  N      -1.6759870      0.5142250      6.9640140
  N       1.7636730      3.4656580      6.3404900
  C      -3.9852190     -0.1109340      7.5545800
  C       5.0044900      0.6074860     10.0946330
  H       5.0889220      0.9382150     11.1268590
  C       0.0812110      4.8644810      7.4570620
  C       0.2907680     -0.9463310      7.1516030
  C      -1.5295540      4.6537590      8.9310450
  C      -2.4993000      4.0255320      9.8596270
  C       3.7667690      0.1720810      9.6190650
  C      -4.3150090      3.0249930     11.7274920
  C      -1.0540880     -0.6312240      6.8658640
  H      -1.6521560     -1.4886230      6.5432510
  C       3.6653270     -0.2698110      8.2842680
  C       6.1255000      0.6029930      9.2721000
  C      -2.0327280      3.5340470     11.0959780
  C      -3.8729220      4.0030080      9.5531740
  C      -2.5742600      1.8535050      4.5466140
  H      -1.5565030      1.6661040      4.9056110
  C      -4.9068820      1.2664940      5.2911620
  H      -5.2693990      1.7920240      4.4112460
  C       2.3792440     -0.8340900      7.8119750
  C       4.7927360     -0.2615790      7.4406330
  C      -2.9547750      3.0344840     12.0163340
  H      -2.5998240      2.6641260     12.9748880
  C       2.9156780      3.5083150      5.4891680
  C       0.7593490     -2.2721080      7.2428110
  H       0.1711070     -3.1607840      7.0494230
  C       1.5288150      2.3790070      3.6560940
  H       0.7628370      2.5131620      4.4274010
  C       6.0155600      0.1769030      7.9540030
  H       6.8894590      0.1800590      7.3072900
  C      -2.7658960      3.3704650      4.4663160
  H      -3.7732920      3.6279180      4.1206640
  H      -2.0504820      3.8103950      3.7628250
  H      -2.6129650      3.8437710      5.4416790
  C      -3.5335920      1.2122840      5.5331160
  C       1.1752180      4.6018010      6.6061650
  H       1.5939130      5.4939230      6.1313460
  C      -0.2868470      6.1679550      7.8451110
  H       0.1747340      7.0821870      7.4925550
  C      -4.7666140      3.5012560     10.5028500
  H      -5.8292060      3.4877420     10.2730520
  C      -5.8132600      0.6486930      6.1432620
  H      -6.8785970      0.6961940      5.9360740
  C      -5.3484390     -0.0366130      7.2568500
  H      -6.0596380     -0.5229750      7.9192900
  C       4.1206980      4.0742420      5.9584030
  C      -3.7582650     -2.3749950      8.6334110
  H      -4.8209160     -2.6066480      8.5002040
  H      -3.4074660     -2.9116430      9.5213240
  H      -3.2249950     -2.7732350      7.7643160
  C      -1.2968250      6.0348560      8.7875470
  H      -1.8111690      6.8175910      9.3288700
  C      -3.5422230     -0.8662610      8.7969260
  H      -2.4706680     -0.6950110      8.9362370
  C       2.0765240     -2.2022550      7.6733030
  H       2.7535470     -3.0195120      7.8831620
  C       1.0743560      3.1601800      2.4191010
  H       0.9701050      4.2273250      2.6387310
  H       0.1075080      2.7889990      2.0623510
  H       1.7901800      3.0586550      1.5959910
  C      -4.2418200     -0.3578440     10.0595660
  H      -4.0905100      0.7157530     10.1963660
  H      -3.8457500     -0.8735280     10.9410580
  H      -5.3207840     -0.5457710     10.0288390
  C       2.8298480      2.9384000      4.2021500
  C       3.9722240      2.9314830      3.4008770
  H       3.9191180      2.4987850      2.4049630
  C       5.2302060      4.0523630      5.1091600
  H       6.1651030      4.4875260      5.4522770
  C      -2.6970370      1.2056740      3.1638030
  H      -2.5259040      0.1258240      3.2143330
  H      -1.9655120      1.6355110      2.4711090
  H      -3.6916850      1.3648310      2.7332410
  C       4.2567070      4.7037690      7.3349600
  H       3.3462980      4.4836570      7.9009100
  C       5.1672110      3.4821060      3.8455970
  H       6.0450980      3.4730200      3.2057600
  C       1.6280550      0.8803380      3.3590990
  H       2.3892500      0.6715600      2.5991290
  H       0.6713350      0.5003200      2.9842370
  H       1.8854940      0.3126090      4.2591400
  C       4.3909310      6.2275700      7.2348530
  H       4.4581990      6.6740210      8.2326970
  H       3.5393770      6.6813700      6.7179600
  H       5.2954800      6.5047980      6.6820110
  C       5.4274290      4.1146190      8.1251490
  H       6.3902970      4.3461320      7.6563600
  H       5.3463870      3.0282990      8.2110420
  H       5.4472340      4.5363800      9.1358760
  C      -3.0794100      0.5238450      6.6771580
  C      -4.3851740      4.4758240      8.2204700
  H      -3.8612630      5.3721170      7.8780490
  H      -4.2420040      3.7032430      7.4549290
  H      -5.4555330      4.6938070      8.2687110
  C      -0.5679760      3.5725830     11.4350890
  H      -0.3953020      3.2389760     12.4616160
  H       0.0147930      2.9331710     10.7635990
  H      -0.1654640      4.5854430     11.3275390
  C       4.6944540     -0.6855870      6.0007120
  H       5.6879010     -0.8452430      5.5731990
  H       4.1132020     -1.6042950      5.8850870
  H       4.1977590      0.0867450      5.4010800
  C       2.5718320      0.1486320     10.5323770
  H       1.8055600      0.8610120     10.2082900
  H       2.0975000     -0.8384140     10.5363960
  H       2.8591630      0.3989450     11.5569250
  H      -5.0237920      2.6446440     12.4581070
  H       7.0856690      0.9334370      9.6589740
     114
1c-cisoid
  Cu     -1.2966670      2.2124400      3.8350280
  Cu     -1.2971650     -0.3101910      3.8354030
  N      -3.0863200      2.3030330      4.4148710
  N      -3.0604680     -0.4980700      3.2077940
  C      -4.1047690      0.2529420      3.4278590
  H      -5.0722310     -0.1351800      3.0955250
  F       1.4969380      4.4022410      6.1157550
  C      -1.5195780      4.2382520      6.0507340
  H      -1.2511630      3.2078020      6.2662920
  C      -5.3614940      2.1884460      4.3612530
  H      -6.3585310      1.7993700      4.1972390
  C      -1.5974810     -0.6927840     -0.7456000
  H      -0.7331520     -1.2648710     -0.3938810
  H      -1.2362480      0.2632770     -1.1376300
  H      -2.0435220     -1.2356000     -1.5858540
  F       0.5234070      3.9747040      7.9946550
  C      -3.2636660     -1.7188250      2.4832860
  C      -3.0258200     -1.7192590      1.0934210
  C      -3.6447530     -2.8854270      3.1712140
  F       1.2668920      5.9693860      7.5889610
  C      -0.6645460      5.2683310      6.4273610
  C      -4.1594010      1.5226820      4.0455720
  C      -5.0104460      3.3991840      4.9383680
  H      -5.6698030      4.1606810      5.3323940
  C      -2.7371610      4.5169730      5.4182250
  C      -3.2200180     -2.9121010      0.3967690
  H      -3.0532580     -2.9366400     -0.6759720
  C      -3.8285670     -4.0530320      2.4250630
  H      -4.1341370     -4.9637640      2.9335650
  C      -3.8557720     -2.9042250      4.6741590
  H      -3.5399810     -1.9316500      5.0668230
  C      -2.6030450     -0.4479050      0.3792210
  H      -2.1091800      0.1889740      1.1247580
  C      -3.6039440      3.4345600      4.9510110
  C       0.6592710      4.9106020      7.0369270
  C      -3.0891130      5.8546890      5.2131160
  H      -4.0235760      6.0898560      4.7125090
  C      -3.6252060     -4.0697450      1.0520410
  H      -3.7762070     -4.9873180      0.4904910
  C      -5.3361550     -3.0841660      5.0246040
  H      -5.9527420     -2.2951870      4.5823600
  H      -5.4804730     -3.0599080      6.1099210
  H      -5.7149010     -4.0446060      4.6576670
  C      -1.0094360      6.5973030      6.2035540
  H      -0.3400570      7.3988450      6.4907270
  C      -3.8228510      0.3219800     -0.1411280
  H      -4.3538120     -0.2629810     -0.9005630
  H      -3.5199020      1.2736060     -0.5896690
  H      -4.5321890      0.5465810      0.6611440
  C      -2.9947510     -3.9704500      5.3571200
  H      -3.2800640     -4.9809500      5.0449400
  H      -3.1166410     -3.9161670      6.4441000
  H      -1.9328230     -3.8352000      5.1300920
  F      -3.8291830      8.5796370      5.8844390
  C      -2.6426010      8.2961050      5.3205770
  F      -2.7867590      8.5062330      3.9987690
  C      -2.2324630      6.8791200      5.6030070
  F      -1.7535740      9.1848700      5.7777410
  N       0.4929890      2.3020980      3.2550020
  N       0.4660440     -0.4984750      4.4631580
  C       1.5106550      0.2519950      4.2427540
  H       2.4779620     -0.1363700      4.5752540
  F      -4.0901610      4.4049180      1.5557150
  C      -1.0732970      4.2376640      1.6190070
  H      -1.3425360      3.2072890      1.4041150
  C       2.7681210      2.1865820      3.3084290
  H       3.7650120      1.7971550      3.4725000
  C      -0.9965220     -0.6904560      8.4169330
  H      -1.8611680     -1.2623770      8.0657250
  H      -1.3572750      0.2659740      8.8085040
  H      -0.5505240     -1.2329830      9.2573980
  F      -3.1177540      3.9737220     -0.3229420
  C       0.6686770     -1.7189580      5.1882780
  C       0.4309900     -1.7185590      6.5781740
  C       1.0490200     -2.8861110      4.5008860
  F      -3.8588140      5.9697980      0.0803210
  C      -1.9277970      5.2681190      1.2422080
  C       1.5657810      1.5214470      3.6244890
  C       2.4175180      3.3972180      2.7308350
  H       3.0771680      4.1582580      2.3364160
  C       0.1447440      4.5158890      2.2508610
  C       0.6246100     -2.9111600      7.2753970
  H       0.4579230     -2.9350740      8.3481640
  C       1.2322990     -4.0534410      5.2475980
  H       1.5373050     -4.9645920      4.7395160
  C       1.2598420     -2.9057080      2.9979260
  H       0.9440390     -1.9333080      2.6048220
  C       0.0089250     -0.4466310      7.2917740
  H      -0.4848040      0.1900670      6.5459900
  C       1.0110220      3.4332020      2.7183520
  C      -3.2522160      4.9110510      0.6335610
  C       0.4976980      5.8534860      2.4550440
  H       1.4325650      6.0883100      2.9550520
  C       1.0291060     -4.0693480      6.6206570
  H       1.1796700     -4.9867220      7.1826480
  C       2.7401860     -3.0858730      2.6474160
  H       3.3568430     -2.2966760      3.0891720
  H       2.8843980     -3.0622050      1.5620720
  H       3.1189280     -4.0461270      3.0148470
  C      -1.5819280      6.5969820      1.4651720
  H      -2.2508990      7.3988290      1.1779010
  C       1.2291590      0.3229940      7.8115040
  H       1.7599600     -0.2617930      8.5711860
  H       0.9267110      1.2750070      8.2595650
  H       1.9384850      0.5468310      7.0090090
  C       0.3987170     -3.9722300      2.3155680
  H       0.6840900     -4.9826060      2.6280950
  H       0.5204270     -3.9183890      1.2285460
  H      -0.6631740     -3.8368910      2.5427150
  F       1.2395780      8.5774110      1.7824590
  C       0.0527900      8.2951370      2.3465200
  F       0.1971210      8.5059880      3.6681890
  C      -0.3584310      6.8782870      2.0649900
  F      -0.8355750      9.1842890      1.8888140
     114
1c-transoid
  Cu     -1.0858150      2.1450660      7.4936470
  Cu      1.3753090      1.7883450      6.9279250
  N      -0.6117400      3.8638590      8.1122310
  N       1.1696390     -0.0059630      7.4829650
  N      -1.7551820      0.5324500      6.7775560
  N       1.7168210      3.4885410      6.1733430
  C      -4.1114350      0.0526150      7.2915500
  C       4.3488130      1.4944690     10.0117430
  C       0.0359470      4.8205560      7.3601020
  C       0.2308020     -0.8874210      6.9903680
  C      -1.3820460      4.5370680      9.0050040
  C      -2.1353450      3.8429870     10.0485910
  C       3.2505420      0.9498690      9.3528510
  C      -3.5095520      2.5386350     12.1308030
  C      -1.1067610     -0.5895440      6.6308140
  H      -1.6619020     -1.4335800      6.2122260
  C       3.3972640     -0.1697960      8.5271770
  C       5.6105880      0.9303750      9.8725960
  C      -1.6669800      2.6308630     10.5702400
  C      -3.3050630      4.3926920     10.5880270
  C      -2.4781060      1.6247820      4.1684790
  H      -1.4844420      1.4506440      4.5949070
  C      -4.8561330      1.1015910      4.8004050
  H      -5.1517730      1.5118950      3.8383260
  C       2.2349640     -0.7578160      7.8624580
  C       4.6716570     -0.7377270      8.3917090
  C      -2.3530080      1.9856230     11.5932170
  C       2.8397720      3.5694880      5.2806910
  C       0.7364660     -2.2006830      7.0442690
  H       0.1987620     -3.0950280      6.7552240
  C       1.4371140      2.4186630      3.4706780
  H       0.6648420      2.5780150      4.2311220
  C       5.7602300     -0.1907860      9.0571240
  C      -2.6457680      3.1364040      3.9851690
  H      -3.6284710      3.3786880      3.5660080
  H      -1.8851040      3.5313720      3.3034190
  H      -2.5521280      3.6630950      4.9407150
  C      -3.5029750      1.0783260      5.1436850
  C       1.0881750      4.6008690      6.4371020
  H       1.4350720      5.5013740      5.9232740
  C      -0.3638080      6.1046910      7.7782660
  H       0.0136930      7.0410060      7.3867220
  C      -3.9785200      3.7454580     11.6168050
  C      -5.8253150      0.6064650      5.6608400
  H      -6.8729320      0.6269840      5.3744760
  C      -5.4493210      0.0872540      6.8922710
  H      -6.2121820     -0.2937200      7.5646680
  C       4.0484750      4.1427510      5.7312630
  C      -3.6806740     -2.0426910      8.6259030
  H      -4.6549470     -2.4644970      8.3543350
  H      -3.4046020     -2.4312450      9.6117630
  H      -2.9469100     -2.4117910      7.9033510
  C      -1.2588780      5.9261550      8.8242720
  H      -1.7252150      6.6919680      9.4292110
  C      -3.7434660     -0.5109070      8.6528490
  H      -2.7446680     -0.1410690      8.9086280
  C       2.0053550     -2.1201810      7.6011530
  H       2.6697500     -2.9373180      7.8476310
  C       0.9602160      3.0986300      2.1839510
  H       0.8278210      4.1754580      2.3279770
  H       0.0034520      2.6782690      1.8577550
  H       1.6728290      2.9580140      1.3644350
  C      -4.6986760     -0.0470450      9.7551630
  H      -4.8126380      1.0409760      9.7600230
  H      -4.3166940     -0.3545830     10.7329060
  H      -5.6942340     -0.4900220      9.6454840
  C       2.7235820      3.0395500      3.9808420
  C       3.8342970      3.0997330      3.1380880
  H       3.7594140      2.6940830      2.1326810
  C       5.1223100      4.1942910      4.8388350
  H       6.0578770      4.6401870      5.1640700
  C      -2.5385220      0.8881980      2.8272680
  H      -2.3941450     -0.1888640      2.9582370
  H      -1.7616230      1.2551340      2.1485870
  H      -3.5030970      1.0353990      2.3297860
  C       4.2286500      4.6879900      7.1380160
  H       3.3978380      4.3264950      7.7521070
  C       5.0253630      3.6772180      3.5551210
  H       5.8765410      3.7228790      2.8818680
  C       1.5937620      0.9072860      3.2740520
  H       2.3601730      0.6841490      2.5236150
  H       0.6525460      0.4613240      2.9345840
  H       1.8856100      0.4122930      4.2063850
  C       4.1985400      6.2206830      7.1574340
  H       4.3280400      6.5928350      8.1791050
  H       3.2557410      6.6199350      6.7714470
  H       5.0070860      6.6323450      6.5430380
  C       5.5205280      4.1828510      7.7868160
  H       6.4095400      4.6090140      7.3100670
  H       5.5981210      3.0934960      7.7276920
  H       5.5485180      4.4702170      8.8416820
  C      -3.1405020      0.5429400      6.3935190
  H       2.2637960      1.3803670      9.4953960
  H       6.4656200      1.3634570     10.3794510
  H       4.8129630     -1.5967030      7.7446650
  H      -0.7439830      2.2072300     10.1855920
  H      -3.6938120      5.3260360     10.1942910
  H      -4.0403050      2.0377410     12.9323840
  C       4.1331930      2.6702240     10.9205200
  F       3.3131650      3.5790110     10.3599040
  F       3.5682510      2.3010660     12.0794500
  F       5.2835990      3.2956010     11.2164410
  C       7.1229920     -0.8106250      8.9318870
  F       8.0638580      0.1202930      8.7049810
  F       7.4717780     -1.4495430     10.0608320
  F       7.1824870     -1.7021270      7.9325330
  C      -1.7918540      0.7088980     12.1499320
  F      -0.8004390      0.9393090     13.0227780
  F      -2.7279140     -0.0110900     12.7906300
  F      -1.2837450     -0.0678480     11.1755960
  C      -5.2737510      4.3042580     12.1325190
  F      -5.3567420      5.6296550     11.9449260
  F      -6.3258610      3.7484330     11.5075620
  F      -5.4261570      4.0664150     13.4443180
     118
1d-cisoid
  Cu      4.8122550      7.0679990     13.5919560
  Cu      5.4498490      4.9175780     14.8466230
  N       3.8410290      7.7606890     15.0468740
  N       5.4943450      5.6437550     16.5842790
  C       4.0318170      7.6135230     16.4051880
  N       5.5155940      3.7696840     13.3538800
  C       6.2516400      4.8675540     17.5198620
  C       6.4044780      0.3366130     14.4708760
  N       5.7208360      6.5538670     12.0258540
  C       2.9299280      8.7478960     14.8914540
  C       3.2213360      8.5404090     17.1008770
  C       4.8347420      6.6678900     17.0679200
  C       1.4635000     10.1840110     11.1370400
  C       1.4817570      8.8162500     11.3738260
  C       6.5375540      1.6916790     14.1620180
  C       4.0733400      0.3827810     13.8908180
  C       2.4592380      9.2227740     13.5786050
  C       6.4135920      3.0107060     19.0444870
  C       5.4015180      2.3823590     13.6909620
  C       5.1871780     -0.3193120     14.3308610
  C       2.5201310      9.2501130     16.1467340
  C       1.9693140      8.3410620     12.5944760
  C       1.9349560     11.0856360     12.0816050
  C       5.6587560      3.7386200     18.1225110
  C       6.5929390      9.5464700     12.3769080
  C       2.4346880     10.6032160     13.2935300
  C       6.5600110     10.9366780     12.5172650
  C       5.9133150      5.3040420     11.4743800
  C       7.5831710      5.2305720     17.8010940
  C       5.7634430      4.0527240     12.0986460
  C       8.2950110      4.4719870     18.7329030
  C       5.3783000      9.7233110     10.2993790
  C       5.3534700     11.1142180     10.4269660
  C       5.9999380      8.9096940     11.2682900
  C       6.0697770      7.4508790     11.0757030
  C       5.9461060     11.7029930     11.5358210
  C       6.3860250      5.4384860     10.1483160
  C       7.7179680      3.3742610     19.3570520
  C       4.1533510      1.7404430     13.5730300
  C       6.4923190      6.7922560      9.8994660
  H       9.3188000      4.7473640     18.9726470
  H       8.2852940      2.7980460     20.0826230
  H       5.9702300      2.1456860     19.5295270
  H       4.8939120      6.8166390     18.1508510
  H       3.1595960      8.6354080     18.1780890
  H       1.8044740     10.0450380     16.2983750
  H       1.9196370     12.1472640     11.8693880
  H       1.0679130     10.5559980     10.1955660
  H       1.1106550      8.1333780     10.6202500
  H       4.8715190     11.7327550      9.6803340
  H       5.9332920     12.7851040     11.6359390
  H       7.0139150     11.4197350     13.3731630
  H       6.8191720      7.2806430      8.9929750
  H       6.6376180      4.6196370      9.4853970
  H       5.8938740      3.2004650     11.4241950
  H       3.1210280     -0.1317830     13.7912730
  H       5.1069600     -1.3760440     14.5700830
  H       7.2705130     -0.2157460     14.8240330
  C       2.9197680      2.4856700     13.0989270
  H       3.1703160      3.5517700     13.0973510
  C       7.8812120      2.3841600     14.2954060
  C       8.6292560      1.9942540     15.5708990
  C       8.7478800      2.1348190     13.0559720
  H       7.6858100      3.4628330     14.3466620
  C       4.2276630      3.3391530     17.8131180
  H       3.9601130      3.8089100     16.8583090
  C       8.2376800      6.4231180     17.1297870
  H       7.5773260      6.7340710     16.3131060
  C       1.7292980      2.2965120     14.0418730
  H       0.8831640      2.9119290     13.7168160
  H       1.3851170      1.2569210     14.0633170
  H       1.9850090      2.5875170     15.0651820
  C       2.5540020      2.0879890     11.6653730
  H       3.3764210      2.2912520     10.9725240
  H       2.3222440      1.0188590     11.6025210
  H       1.6738310      2.6415300     11.3189030
  C       9.5936680      6.0697830     16.5143620
  H      10.3298980      5.7933620     17.2767790
  H       9.5047280      5.2341710     15.8135380
  H      10.0009580      6.9273820     15.9674320
  C       8.3655540      7.6003030     18.1018610
  H       7.3891790      7.9044450     18.4916760
  H       8.9977490      7.3357280     18.9570440
  H       8.8180280      8.4676980     17.6078930
  C       4.0548490      1.8289070     17.6447640
  H       3.0366490      1.6042610     17.3103950
  H       4.7498930      1.4242780     16.9031810
  H       4.2079050      1.2920010     18.5874850
  C       3.2671750      3.8824830     18.8768300
  H       2.2336100      3.6066090     18.6410070
  H       3.5110430      3.4728820     19.8636880
  H       3.3166310      4.9733440     18.9458150
  O       2.9294730     11.4139830     14.2608390
  H       3.4485090     13.2455890     14.8844060
  H       2.0019720     13.2310200     13.8434630
  C       2.9974320     12.7944340     13.9992010
  O       1.9783400      7.0247980     12.9195360
  C       1.5509610      6.0994300     11.9467070
  H       1.6365600      5.1173120     12.4123040
  H       2.1881610      6.1328710     11.0544160
  O       7.2119360      8.7322500     13.2666160
  C       7.8003950      9.3188220     14.4042260
  O       4.8096840      9.0691670      9.2568030
  H       8.2523350      8.4981820     14.9618800
  H       3.7450090      9.1128500      7.5604190
  C       4.1342440      9.8296650      8.2852300
  H       9.5354050      2.6004650     15.6724100
  H       8.9460690      0.9454790     15.5557260
  H       8.0152200      2.1540840     16.4620870
  H       9.7081810      2.6543500     13.1451190
  H       8.2579020      2.4883280     12.1436700
  H       8.9509780      1.0646820     12.9344200
  H       0.5052860      6.2686220     11.6591210
  H       3.6256960     13.0069890     13.1249910
  H       4.8082230     10.5276720      7.7712360
  H       3.2988930     10.3904870      8.7231000
  H       7.0511850      9.8137150     15.0345280
  H       8.5825070     10.0384070     14.1298060
     118
1d-transoid
  Cu     -0.9976370      2.2246390      7.7321180
  Cu      1.4701030      1.6748100      7.1535350
  N      -0.5787500      3.9927610      8.1962770
  N       1.2394690     -0.1455000      7.5417470
  N      -1.7349180      0.5867480      7.1388570
  N       1.9308620      3.3879440      6.4979490
  C      -4.0399820     -0.0153460      7.7720360
  C       5.2005990      0.3307590      9.8208500
  H       5.4227480      0.6241070     10.8395400
  C       0.2765200      4.8678810      7.5559880
  C       0.1723270     -0.9630420      7.2265890
  C      -1.4195750      4.7500050      8.9328640
  C      -2.4915620      4.1717050      9.7687340
  C       3.9121490     -0.0627180      9.4456880
  C      -4.5378150      3.2405920     11.4256790
  C      -1.1652360     -0.5841090      7.0049220
  H      -1.8119380     -1.4099760      6.6938740
  C       3.6326060     -0.4527280      8.1248910
  C       6.2083400      0.3347030      8.8631150
  C      -2.1989970      3.6177040     11.0265180
  C      -3.8329090      4.2344500      9.3564170
  C      -2.6774580      2.0890400      4.8383290
  H      -1.6585770      1.9703170      5.2246560
  C      -4.9962110      1.4656630      5.5917980
  H      -5.3708460      2.0296940      4.7410890
  C       2.2943530     -0.9598120      7.7582300
  C       4.6725380     -0.4265320      7.1809100
  C      -3.2203630      3.1525910     11.8610560
  H      -3.0005550      2.7335830     12.8353930
  C       3.1033560      3.3902520      5.6788710
  C       0.5908110     -2.3110500      7.2445950
  H      -0.0442730     -3.1676440      7.0540930
  C       1.7658520      2.1718530      3.8650080
  H       1.0140530      2.2144270      4.6615380
  C       5.9635000     -0.0298990      7.5452620
  H       6.7658370     -0.0019960      6.8185440
  C      -2.9558740      3.5905730      4.7358120
  H      -3.9478060      3.7870980      4.3122620
  H      -2.2196650      4.0688210      4.0806650
  H      -2.9026350      4.0710780      5.7175540
  C      -3.6193720      1.3987580      5.8079230
  C       1.3853520      4.5509450      6.7486030
  H       1.8594290      5.4223090      6.2872240
  C      -0.0586350      6.1937570      7.9054840
  H       0.4587160      7.0822410      7.5644500
  C      -4.8609650      3.7663990     10.1812970
  H      -5.8953120      3.8069730      9.8633690
  C      -5.8910270      0.8113540      6.4296820
  H      -6.9595640      0.8649830      6.2395670
  C      -5.4085080      0.0811560      7.5068570
  H      -6.1093640     -0.4283400      8.1632240
  C       4.3000120      3.9739070      6.1510010
  C      -3.8491330     -2.3158160      8.7870180
  H      -4.9218700     -2.5139300      8.6833860
  H      -3.4857570     -2.8846330      9.6495600
  H      -3.3557110     -2.7074300      7.8919680
  C      -1.1253410      6.1179780      8.7857300
  H      -1.6449800      6.9288110      9.2773230
  C      -3.5825080     -0.8187870      8.9790910
  H      -2.5028060     -0.6829170      9.0903510
  C       1.9318270     -2.3089960      7.5913700
  H       2.5906740     -3.1568710      7.7182760
  C       1.2306450      2.9948100      2.6889110
  H       1.0494340      4.0343700      2.9799090
  H       0.2885250      2.5738600      2.3210700
  H       1.9401710      3.0018460      1.8537000
  C      -4.2298290     -0.3215570     10.2741520
  H      -4.0325550      0.7411660     10.4359500
  H      -3.8331620     -0.8790520     11.1299430
  H      -5.3160030     -0.4655030     10.2655400
  C       3.0464460      2.7779180      4.4090080
  C       4.1966430      2.7734990      3.6193490
  H       4.1587830      2.3199350      2.6319870
  C       5.4214820      3.9440780      5.3177500
  H       6.3479190      4.3947400      5.6645800
  C      -2.7248040      1.4165530      3.4629280
  H      -2.4703870      0.3540850      3.5307850
  H      -2.0180340      1.8945540      2.7759290
  H      -3.7235840      1.4921560      3.0181790
  C       4.4209340      4.6239140      7.5200880
  H       3.4905750      4.4437800      8.0667530
  C       5.3790300      3.3534800      4.0624940
  H       6.2618950      3.3505730      3.4289440
  C       1.9432750      0.7005710      3.4820170
  H       2.6466810      0.5846100      2.6490380
  H       0.9861230      0.2736570      3.1634650
  H       2.3145750      0.1136260      4.3276940
  C       4.6101790      6.1402630      7.4031020
  H       4.6614650      6.5993150      8.3962150
  H       3.7898670      6.6135800      6.8543520
  H       5.5397330      6.3805790      6.8749320
  C       5.5507120      4.0053360      8.3473040
  H       6.5309660      4.1836440      7.8912430
  H       5.4203960      2.9255060      8.4544820
  H       5.5701420      4.4504750      9.3482920
  C      -3.1443350      0.6468550      6.9030460
  O      -4.0412390      4.7735030      8.1318180
  H       0.5584740      3.0795750     12.6497980
  H      -0.8367630      1.9681870     12.6617400
  C      -5.3584650      4.7872880      7.6290750
  O      -0.8866370      3.5889190     11.3596290
  C      -0.5295400      3.0201500     12.5956050
  H       4.8304060     -1.0643430      4.0025700
  H       6.1630580     -1.4032030      5.1368450
  O       4.3317690     -0.8080340      5.9269880
  C       5.3179010     -0.7366760      4.9217090
  H       2.1131940      0.1790300     12.1353400
  H       3.4029170      1.3303680     11.6969060
  O       2.8646990     -0.1160350     10.3023150
  C       3.0765580      0.2839500     11.6341340
  H      -5.3338040      2.8802310     12.0714320
  H       7.2108430      0.6392100      9.1507880
  H      -5.2935140      5.2344220      6.6362320
  H      -6.0234100      5.3971720      8.2541560
  H      -5.7639510      3.7720940      7.5395300
  H      -0.9614900      3.5736460     13.4397330
  H       5.6817590      0.2894000      4.7883970
  H       3.8148330     -0.3527750     12.1391200
     148
1e-cisoid
  Cu     11.6892350      5.8461730      5.1676380
  Cu     11.6764300      3.2762930      5.3942590
  N      10.3533130      5.9064360      6.5700040
  N      13.0127200      5.6266820      3.7696230
  C      10.0814670      6.9380990      7.4036960
  N      13.5389930      3.0914870      5.4871540
  N       9.8122030      3.1022730      5.3361840
  C      14.3317030     10.5161890      2.0187650
  H      14.8312000     11.1162130      2.7750430
  C      13.2745150      6.9894050      7.1273140
  H      13.0110990      6.0515810      7.6073940
  C       8.1390360      5.8441190      7.1601210
  H       7.1145230      5.5016200      7.2415840
  C      13.0521350      8.9574600      0.1097240
  H      12.5666210      8.3578060     -0.6521130
  C      10.6854120      6.8036560     -0.0111820
  H      10.0990700      7.6553720      0.3210520
  C      13.2875900      6.4800390      2.7533170
  C      15.2280640      5.4490140      3.2072970
  H      16.2519530      5.0954490      3.1946230
  C      10.6146150      8.9895190      2.9275930
  H      11.2707380      9.8006470      2.6348160
  C      10.9960950      7.6653090      2.6964090
  C      14.0169840      1.9473140      6.2017720
  C      14.6500640      6.4025760      2.3897180
  H      15.1221800      6.9719620      1.6017570
  C      12.2768340      7.2862540      1.9287020
  C       9.3275380      1.8154960      4.9382470
  C      11.5273600      7.3330700      9.4208640
  C       9.0774750     11.0391980      7.2040460
  H       8.6026630     11.4628280      6.3228160
  C      10.2911030      9.9236370      9.4384200
  H      10.7476880      9.4988640     10.3253530
  C       8.7203980      6.9342870      7.7799830
  H       8.2523170      7.6456130      8.4455830
  C       9.3784670      9.2937640      3.4972470
  H       9.1055600     10.3351200      3.6478500
  C      12.6407780      7.8934180     10.0649580
  H      13.1924970      8.6916750      9.5764230
  C      13.6704340      9.3531830      2.3924100
  H      13.6646190      9.0498120      3.4354870
  C      12.1597170      4.6260360     -0.8806480
  H      12.7462590      3.7722240     -1.2091390
  C       9.1623370      5.2056750      6.4320740
  C       9.7401070      9.8223620      7.1071910
  H       9.7673330      9.3010670      6.1545710
  C      10.0950620      6.6521990      3.0619250
  H      10.3374510      5.6183840      2.8331010
  C      14.2020070      4.9621710      4.0391090
  C      10.8482440      6.3014410     10.0712130
  H       9.9821330      5.8473050      9.6015190
  C       9.6186810     11.1426750      9.5394320
  H       9.5693480     11.6447900     10.5017720
  C      11.0203200      5.0015970     -1.5829030
  H      10.7071840      4.4475740     -2.4633090
  C      12.3840280      8.0710670      7.2182810
  C      14.9010980      8.3499530      5.9737570
  H      15.8714000      8.4583030      5.4983030
  C      14.4122540      3.8329870      4.8601740
  H      15.4599260      3.5215220      4.9266600
  C      12.5622220      5.3360360      0.2505400
  H      13.4570860      5.0265420      0.7797210
  C      11.0934380      7.8953940      8.0409700
  C      12.3664650      6.4128630     11.9510850
  H      12.6895550      6.0561790     12.9249980
  C      10.2839010      6.0988530     -1.1410040
  H       9.3910760      6.4099390     -1.6765600
  C      14.0278480      9.4285960      6.0534200
  H      14.3165310     10.3963430      5.6511590
  C       8.9472300      3.9451040      5.8357790
  H       7.9013990      3.6211330      5.8529200
  C      11.2655630      5.8445050     11.3217460
  H      10.7208840      5.0357080     11.8012650
  C      13.7221030     10.1221720     -0.2685220
  H      13.7425370     10.4077080     -1.3167170
  C      14.5447240      2.0954020      7.4981950
  C      11.8340950      6.4372470      0.7058760
  C      10.3684170      9.2469560      8.2209940
  C       9.5242740      2.5656220      2.5129450
  H      10.2142370      3.2817420      2.9769780
  C       8.8597160      6.9562690      3.6275040
  H       8.1815470      6.1534350      3.8954300
  C       8.4948390      8.2803830      3.8508780
  H       7.5304220      8.5163860      4.2909660
  C       9.1914580      1.5260070      3.5655390
  C       9.0398320      0.8486290      5.9231450
  C      13.9038000      0.6768830      5.5957970
  C      13.0532730      7.4451620     11.3143510
  H      13.9170300      7.9022340     11.7895260
  C       9.0128430     11.7087450      8.4252890
  H       8.4896880     12.6574790      8.5054230
  C      14.5184440      7.1279110      6.5192600
  H      15.1919440      6.2783980      6.4745840
  C      14.3616820     10.9082940      0.6810960
  H      14.8831300     11.8142070      0.3850940
  C      13.0114280      8.5563710      1.4450800
  C      14.3596080     -0.4342090      6.3058710
  H      14.2902890     -1.4192930      5.8541640
  C      14.9894890      0.9506580      8.1649970
  H      15.4054440      1.0491770      9.1644770
  C       9.2625240      1.1005390      7.4046070
  H       9.7039560      2.0955270      7.5159710
  C       8.7067620      0.2697630      3.1999440
  H       8.5791640      0.0350250      2.1471910
  C      14.9039400     -0.3035220      7.5786490
  H      15.2567100     -1.1814650      8.1125390
  C       8.5588890     -0.3948140      5.5034140
  H       8.3230350     -1.1499280      6.2491780
  C       8.2680720      3.3375680      2.0944400
  H       7.5410950      2.6649370      1.6251250
  H       8.5179680      4.1257330      1.3760380
  H       7.7786540      3.8028370      2.9561480
  C      13.3450040      0.5243960      4.1927200
  H      12.6920500      1.3882620      4.0071610
  C       7.9430450      1.0912900      8.1819870
  H       7.2469000      1.8441430      7.7987480
  H       8.1195010      1.3009000      9.2423640
  H       7.4475880      0.1166070      8.1122710
  C      14.6242490      3.4440140      8.1870440
  H      14.1559600      4.1761480      7.5233210
  C      10.2575060      0.0974320      7.9974030
  H       9.8736270     -0.9275190      7.9492240
  H      10.4487420      0.3293680      9.0507070
  H      11.2147160      0.1228010      7.4667860
  C      10.2314110      1.9803630      1.2908950
  H      11.1128730      1.3996220      1.5815900
  H      10.5579470      2.7864160      0.6268840
  H       9.5727140      1.3255610      0.7096080
  C      12.4915060     -0.7307230      4.0125520
  H      12.0232160     -0.7240650      3.0232080
  H      11.6920760     -0.7839620      4.7575980
  H      13.0880950     -1.6472100      4.0806670
  C      16.0755830      3.8791950      8.4096820
  H      16.6004400      3.1846720      9.0751110
  H      16.1123580      4.8731440      8.8683240
  H      16.6326440      3.9156840      7.4675100
  C      14.4696680      0.5747120      3.1526610
  H      15.0364880      1.5085120      3.2169790
  H      14.0615380      0.4970020      2.1388810
  H      15.1709010     -0.2543420      3.3009980
  C      13.8386050      3.4553490      9.5011000
  H      12.7969000      3.1611960      9.3398560
  H      13.8402660      4.4569600      9.9434160
  H      14.2719930      2.7660960     10.2343580
  C      12.7826490      9.2911260      6.6675590
  H      12.1347940     10.1567240      6.7415260
  C       8.3821680     -0.6838050      4.1575520
  H       8.0011160     -1.6545830      3.8531160
     148
1e-transoid
  Cu      3.0832590      6.2607140      0.1393310
  Cu      3.9461680      4.0537270     -1.1287260
  N       3.7111780      7.3405450     -1.2809430
  N       4.5625850      3.3418690      0.5138550
  N       2.2699730      5.2770420      1.5453290
  N       3.2417810      4.5960280     -2.8085890
  C       1.3523980      6.2057450      3.6448880
  C       3.4227030      7.0651180     -2.6060660
  C       3.7832880      3.3133020      1.6570610
  C       4.1398350      8.6271360     -1.2425510
  C       2.6990090      4.1400960      2.0307580
  H       2.1695640      3.7612850      2.9085250
  C      -0.2215340      5.8680350      0.1326060
  H       0.6233910      5.2560450     -0.2039740
  C      -1.0720860      6.7146100      2.3368080
  H      -2.0114000      6.9228880      1.8327050
  C       5.5915250      2.4835050      0.7313930
  C       2.9694170      3.5929410     -3.7984110
  C       4.3265190      2.4006800      2.5805100
  H       3.9321080      2.1933560      3.5675360
  C       1.1427550      2.6243350     -2.2762900
  H       1.3218750      3.5717540     -1.7549900
  C      -0.2213910      7.1634410     -0.6867140
  H      -1.0577830      7.8085130     -0.3956560
  H      -0.3210920      6.9401090     -1.7545690
  H       0.7002890      7.7358850     -0.5439870
  C      -0.0203060      6.1579080      1.6085290
  C       3.1256670      5.8309550     -3.2274580
  H       2.7854160      5.9576840     -4.2581890
  C       3.6503110      8.2120080     -3.3902700
  H       3.5280090      8.2745960     -4.4644870
  C      -0.9485880      6.9957040      3.6904180
  H      -1.7851980      7.4131280      4.2436460
  C       0.2582800      6.7468950      4.3270180
  H       0.3626920      6.9818360      5.3829080
  C       3.7215220      3.5571080     -4.9986740
  C       2.5182120      4.9226290      5.4875560
  H       1.7634270      5.1928810      6.2344070
  H       3.4697250      4.7810030      6.0108420
  H       2.2210510      3.9597680      5.0605950
  C       4.1330780      9.1875280     -2.5350480
  H       4.4452510     10.1898020     -2.7906310
  C       2.6495210      6.0185310      4.4225030
  H       3.4376290      5.7209540      3.7241870
  C       5.4851250      1.9016090      2.0097750
  H       6.1803290      1.1972450      2.4430580
  C      -0.3620580      2.5211950     -2.5361570
  H      -0.7159620      3.3288780     -3.1847890
  H      -0.9103750      2.5732970     -1.5911750
  H      -0.6291130      1.5707220     -3.0100560
  C       3.1114850      7.3217190      5.0837260
  H       3.2240030      8.1288410      4.3557780
  H       4.0839520      7.1716820      5.5638730
  H       2.4100430      7.6560690      5.8556340
  C       1.9482210      2.6469730     -3.5623350
  C       1.6747220      1.6987050     -4.5484310
  H       0.8881340      0.9700130     -4.3761680
  C       3.3899840      2.5951680     -5.9577490
  H       3.9483480      2.5691040     -6.8898020
  C      -1.4998840      5.0670480     -0.1254450
  H      -1.5091190      4.1306930      0.4415860
  H      -1.5854840      4.8262290     -1.1890420
  H      -2.3959590      5.6328810      0.1503940
  C       4.8821670      4.4944610     -5.3086180
  H       5.1049710      5.0842890     -4.4145180
  C       2.3747200      1.6743130     -5.7467590
  H       2.1338270      0.9384000     -6.5087980
  C       1.6077240      1.4861470     -1.3610700
  H       1.4331430      0.5130700     -1.8330680
  H       1.0595200      1.5083850     -0.4127940
  H       2.6768230      1.5532820     -1.1369240
  C       4.5367870      5.4635170     -6.4461940
  H       5.3676250      6.1533070     -6.6285120
  H       3.6446320      6.0592810     -6.2304460
  H       4.3449040      4.9183100     -7.3769850
  C       6.1606250      3.7272660     -5.6633100
  H       6.0486980      3.1586310     -6.5926750
  H       6.4495230      3.0306370     -4.8726650
  H       6.9892120      4.4290540     -5.8033040
  C       1.1937630      5.8838890      2.2745830
  C       6.5820800      2.0255730     -0.3369210
  C       4.3675380      9.4320580      0.0349980
  C       5.7992360      0.9969970     -1.1815690
  C       5.4539310      1.2166380     -2.5150500
  C       5.3549710     -0.1883480     -0.5769470
  C       4.7272600      0.2700270     -3.2382610
  C       4.6362460     -1.1359270     -1.2947420
  C       4.3248140     -0.9145710     -2.6356470
  H       5.7531100      2.1357500     -3.0053480
  H       5.5811430     -0.3687980      0.4694370
  H       4.4705140      0.4778700     -4.2723760
  H       4.3160920     -2.0502770     -0.8025670
  H       3.7629530     -1.6545540     -3.1986570
  C       7.1938750      3.1510600     -1.1906280
  C       8.0675190      2.8063020     -2.2324330
  C       7.0276160      4.5064230     -0.9017770
  C       8.7259970      3.7785100     -2.9735620
  C       7.6924040      5.4864380     -1.6425450
  C       8.5381350      5.1295180     -2.6843660
  H       8.2469760      1.7576250     -2.4511100
  H       6.3824620      4.7991980     -0.0814790
  H       9.3974370      3.4792060     -3.7736400
  H       7.5521250      6.5333570     -1.3885830
  H       9.0578540      5.8922070     -3.2571730
  C       7.8151600      1.3863680      0.3453110
  C       8.3604110      0.1684340     -0.0644850
  C       8.4891130      2.1074690      1.3396900
  C       9.5285360     -0.3254090      0.5161830
  C       9.6487000      1.6145760      1.9243020
  C      10.1749780      0.3901650      1.5161250
  H       7.8721730     -0.4081700     -0.8432580
  H       8.0947220      3.0684560      1.6575370
  H       9.9297700     -1.2774550      0.1795510
  H      10.1469500      2.1922420      2.6980040
  H      11.0827590      0.0037330      1.9705900
  C       5.1435650      8.7010700      1.1454380
  C       5.2990550      9.3356730      2.3863380
  C       5.8128420      7.4927350      0.9433730
  C       6.0693880      8.7709110      3.3942680
  C       6.5913480      6.9243860      1.9541430
  C       6.7183600      7.5547670      3.1847170
  H       4.8200170     10.2955110      2.5568950
  H       5.7360480      6.9951980     -0.0166180
  H       6.1707240      9.2878340      4.3445610
  H       7.1073600      5.9871200      1.7660740
  H       7.3268510      7.1134140      3.9688030
  C       2.9492080      9.8457790      0.4817530
  C       2.2096240     10.7421630     -0.3032390
  C       2.3260820      9.2926350      1.6008080
  C       0.9155280     11.1059300      0.0482480
  C       1.0251020      9.6509340      1.9548010
  C       0.3178990     10.5667360      1.1865770
  H       2.6565400     11.1597590     -1.2001420
  H       2.8572980      8.5709070      2.2111020
  H       0.3708400     11.8116860     -0.5730200
  H       0.5703290      9.1958620      2.8292640
  H      -0.6938310     10.8505620      1.4624150
  C       5.2609280     10.6548750     -0.2778770
  C       6.4635210     10.4566310     -0.9681280
  C       4.9833210     11.9371540      0.1997790
  C       7.3418100     11.5075780     -1.1999600
  C       5.8660320     12.9928610     -0.0267130
  C       7.0454150     12.7862220     -0.7315680
  H       6.7091300      9.4626540     -1.3307930
  H       4.0670700     12.1220360      0.7510350
  H       8.2641670     11.3259150     -1.7447520
  H       5.6229010     13.9815320      0.3528890
  H       7.7307750     13.6096440     -0.9108810
     82
1-H-cisoid
  Cu      5.0091980      7.0207560     13.7433210
  Cu      5.5533390      4.8524340     14.9420860
  N       3.7108140      7.4906720     14.9997080
  N       5.3798820      5.5565770     16.6796190
  C       3.7192760      7.3301710     16.3721270
  N       5.8064500      3.8349090     13.3781650
  C       6.1581940      4.8466430     17.6507250
  C       6.2774000      0.2324800     14.1820500
  N       6.2722410      6.6972420     12.4077060
  C       2.7069110      8.3478520     14.7271110
  C       2.6995140      8.1193230     16.9426210
  C       4.5573970      6.4734110     17.1164730
  C       6.5769140      1.5863800     14.0062790
  C       3.9895240      0.6043860     13.5442960
  C       6.4015930      3.0654930     19.2472390
  C       5.5459300      2.4388120     13.5676460
  C       5.0006170     -0.2597990     13.9484290
  C       2.0471300      8.7562380     15.8940370
  C       5.6066070      3.7320380     18.3107360
  C       6.6031290      5.5113440     11.7801280
  C       7.4857290      5.2603620     17.8829110
  C       6.3063510      4.2071860     12.2294800
  C       8.2372100      4.5599010     18.8269960
  C       6.8125190      7.6813390     11.6616820
  C       7.3541460      5.7889760     10.6195220
  C       7.7015060      3.4748480     19.5111890
  C       4.2359840      1.9642430     13.3530160
  C       7.4984830      7.1693300     10.5521400
  H       9.2585560      4.8683700     19.0304710
  H       8.3012700      2.9446340     20.2455900
  H       5.9912780      2.2089690     19.7758140
  H       4.4888420      6.5968590     18.2017920
  H       2.4686400      8.1786870     17.9989910
  H       1.2059970      9.4334220     15.9509050
  H       8.0240150      7.7445640      9.8023130
  H       7.7564070      5.0478160      9.9400820
  H       6.5424610      3.4131220     11.5141350
  H       2.9901040      0.2148750     13.3739410
  H       4.7902240     -1.3164780     14.0876190
  H       7.0615740     -0.4452460     14.5093700
  C       3.1335000      2.9015640     12.8955280
  H       3.4305520      3.9173010     13.1845390
  C       7.9789470      2.0948880     14.2906890
  C       8.4336050      1.7470760     15.7108440
  C       8.9783550      1.5779510     13.2511420
  H       7.9580020      3.1872910     14.2144280
  C       4.1967580      3.2427530     18.0318530
  H       3.8060600      3.8174570     17.1854230
  C       8.0673680      6.4550780     17.1496310
  H       7.4838830      6.5861260     16.2298040
  C       1.7874120      2.6139940     13.5612210
  H       1.0666470      3.3950800     13.2991600
  H       1.3615190      1.6592620     13.2339490
  H       1.8779140      2.5875340     14.6516740
  C       3.0012440      2.8800700     11.3685810
  H       3.9377480      3.1663120     10.8800990
  H       2.7335690      1.8773250     11.0166670
  H       2.2223690      3.5754860     11.0377260
  C       9.5260330      6.2541520     16.7379810
  H      10.1985100      6.2243310     17.6022570
  H       9.6582060      5.3247630     16.1751550
  H       9.8528720      7.0843560     16.1037800
  C       7.9066460      7.7336900     17.9794400
  H       6.8558670      7.9334530     18.2109610
  H       8.4481280      7.6506760     18.9286700
  H       8.3024150      8.5991690     17.4371310
  C       4.1765980      1.7663020     17.6257980
  H       3.1582580      1.4597460     17.3638970
  H       4.8183880      1.5799050     16.7592760
  H       4.5144780      1.1178950     18.4416520
  C       3.2745780      3.4967230     19.2285030
  H       2.2541920      3.1666440     19.0062480
  H       3.6187140      2.9504280     20.1137920
  H       3.2380010      4.5592680     19.4893140
  H       2.5055660      8.6537080     13.7075100
  H       6.6745940      8.7200150     11.9370350
  H       9.4155180      2.1883380     15.9125110
  H       8.5254560      0.6645980     15.8519490
  H       7.7331500      2.1263870     16.4610980
  H       9.9808730      1.9709330     13.4512900
  H       8.6934140      1.8758330     12.2370570
  H       9.0367450      0.4838940     13.2708740
     82
1-H-transoid
  Cu     -1.0987440      2.1569140      7.4180250
  Cu      1.3918890      1.8204610      6.9198250
  N      -0.8873010      3.9437440      7.9205510
  N       1.3797160      0.0163880      7.4039620
  N      -1.6350270      0.4105190      6.9701750
  N       1.7281440      3.5830120      6.3551130
  C      -3.9492470      0.0311930      7.7096990
  C      -0.0123910      4.9092200      7.4630390
  C       0.3902610     -0.9391240      7.2808990
  C      -1.8150350      4.5927670      8.6527740
  C      -0.9792260     -0.7186270      7.0270030
  H      -1.5609900     -1.6315610      6.8663560
  C      -2.5048800      0.9561370      4.2558400
  H      -1.5004180      0.9911230      4.6908570
  C      -4.8431600      0.5310570      5.1003030
  H      -5.1971650      0.7265200      4.0911680
  C       2.5127140     -0.6506550      7.7020110
  C       2.9025910      3.6715530      5.5368660
  C       0.9435490     -2.2169590      7.5042350
  H       0.3949680     -3.1503660      7.4806650
  C       1.4273850      3.2228030      3.5029450
  H       0.7234000      2.9774300      4.3061930
  C      -2.8035370      2.3412600      3.6755970
  H      -3.7946960      2.3781080      3.2105850
  H      -2.0678290      2.6011570      2.9064510
  H      -2.7699760      3.1117770      4.4525330
  C      -3.4751630      0.6020050      5.3675810
  C       1.1532520      4.7060920      6.6953620
  H       1.6355970      5.6272530      6.3540040
  C      -0.4283090      6.1748010      7.9253570
  H       0.0771100      7.1117790      7.7268680
  C      -5.7560290      0.2106340      6.0968600
  H      -6.8164960      0.1541040      5.8682420
  C      -5.3070640     -0.0326870      7.3880410
  H      -6.0249420     -0.2764950      8.1669590
  C       4.1554820      3.9070210      6.1357170
  C      -3.6987980     -1.6841320      9.5379470
  H      -4.7560170     -1.9674810      9.4884450
  H      -3.3522720     -1.8557060     10.5625620
  H      -3.1448010     -2.3572800      8.8761390
  C      -1.5686950      5.9714010      8.6923290
  H      -2.1576870      6.7129480      9.2142840
  C      -3.5024590     -0.2181820      9.1395140
  H      -2.4315720      0.0012530      9.1996250
  C       2.2916620     -2.0317400      7.7838490
  H       3.0307850     -2.7865290      8.0145680
  C       0.9085540      4.4849880      2.8066520
  H       0.8243750      5.3208140      3.5083210
  H      -0.0806790      4.3096710      2.3699170
  H       1.5837270      4.7938580      2.0005910
  C      -4.2108100      0.7151600     10.1255150
  H      -4.0691970      1.7649090      9.8491520
  H      -3.8140590      0.5725360     11.1361280
  H      -5.2885600      0.5240180     10.1641750
  C       2.7770480      3.4806350      4.1466080
  C       3.9276690      3.5680990      3.3619290
  H       3.8486390      3.4383630      2.2859100
  C       5.2763750      3.9849270      5.3055440
  H       6.2506820      4.1765880      5.7478430
  C      -2.4938720     -0.1150510      3.1615340
  H      -2.2400180     -1.0980310      3.5703450
  H      -1.7574530      0.1313020      2.3889060
  H      -3.4720450     -0.1993730      2.6750370
  C       4.3160140      4.0757510      7.6361020
  H       3.3501930      3.8570030      8.1032240
  C       5.1692780      3.8226570      3.9309560
  H       6.0531850      3.8911570      3.3031770
  C       1.4568080      2.0325200      2.5423830
  H       2.0950830      2.2219110      1.6727530
  H       0.4491530      1.8260490      2.1655820
  H       1.8255540      1.1301860      3.0398440
  C       4.6901530      5.5171670      7.9955190
  H       4.7792660      5.6349140      9.0807030
  H       3.9376880      6.2272650      7.6383620
  H       5.6494370      5.7974380      7.5463690
  C       5.3339460      3.0879000      8.2129470
  H       6.3431760      3.2745580      7.8304910
  H       5.0703850      2.0551090      7.9633990
  H       5.3731710      3.1752100      9.3037580
  C      -3.0372170      0.3338580      6.6788590
  H      -2.6329000      4.0506060      9.1120080
  H       3.4473110     -0.1184950      7.8326570
