41
mol TS(17A-18)
C         -2.02900        1.61500        0.18600
H         -2.61400        2.51700       -0.04700
H         -2.17400        1.40000        1.24600
C          0.59700       -2.50000        0.22800
H          0.08000       -2.92100        1.08500
H          0.37900       -2.99000       -0.71500
C          1.94700       -2.02900        0.42300
H          2.66200       -2.24300       -0.36900
H          2.15400       -0.64100        0.34900
H          2.37400       -2.13800        1.41900
Cl         0.14300       -0.21400        2.41000
Ti         0.46000       -0.38600        0.11700
Cl         0.76000       -0.38800       -2.18200
C         -2.51800        0.46000       -0.64800
H         -2.26900        0.62100       -1.69900
H         -3.61400        0.39100       -0.58400
C         -2.14700       -1.79800       -1.29300
H         -1.79500       -2.77400       -0.96500
H         -3.22300       -1.86800       -1.50700
H         -1.60900       -1.51700       -2.19500
C         -2.55000       -1.30200        0.98400
H         -3.61100       -1.51300        0.79100
H         -2.05500       -2.21400        1.31000
H         -2.46200       -0.58000        1.79100
C         -0.38600        2.52300       -1.31200
H         -0.90200        3.49300       -1.33600
H          0.67900        2.68700       -1.47000
H         -0.73700        1.90100       -2.13000
C         -0.13600        2.78400        1.02800
H         -0.26400        2.32400        2.00500
H          0.92100        3.00300        0.88500
H         -0.69900        3.72700        0.98500
C          2.41500        0.83900        0.23500
H          1.99200        1.64500       -0.36500
H          2.48200        1.17900        1.27100
C          3.79100        0.50400       -0.32800
H          3.70500        0.13300       -1.35300
H          4.44300        1.38300       -0.34500
H          4.30100       -0.26400        0.26100
N         -0.59900        1.86600       -0.01800
N         -1.90300       -0.80900       -0.23700
41
mol TS(17-17A)
C         -2.27000        1.26900        0.30000
H         -2.98200        2.09000        0.13700
H         -2.37100        0.95400        1.34000
C          0.98500       -2.24900       -0.00100
H          0.38300       -2.81200        0.71100
H          0.90300       -2.66900       -1.00000
C          2.41400       -2.06700        0.46000
H          3.12000       -2.06200       -0.36900
H          2.56800       -1.10800        0.99600
H          2.71700       -2.81800        1.19400
Cl         0.19000       -0.34600        2.37600
Ti         0.60000       -0.20600        0.10500
Cl         0.74700       -0.03300       -2.19500
C         -2.58800        0.12100       -0.62300
H         -2.36900        0.39700       -1.65600
H         -3.66400       -0.10800       -0.57200
C         -1.86300       -1.99900       -1.42400
H         -1.34000       -2.91800       -1.16600
H         -2.90900       -2.24700       -1.65700
H         -1.38600       -1.56200       -2.29900
C         -2.34200       -1.73400        0.87800
H         -3.36200       -2.09200        0.67600
H         -1.71400       -2.58300        1.14000
H         -2.35700       -1.06700        1.73600
C         -0.80600        2.54300       -1.11500
H         -1.45900        3.42400       -1.04400
H          0.22000        2.87000       -1.26800
H         -1.08600        1.94900       -1.98000
C         -0.57200        2.64800        1.23700
H         -0.62100        2.10100        2.17600
H          0.43800        3.03800        1.11700
H         -1.27600        3.49000        1.26300
C          2.21600        1.18500        0.23900
H          1.77600        2.08500       -0.20300
H          2.34600        1.38600        1.31000
C          3.55500        0.92500       -0.43000
H          3.42600        0.64400       -1.47800
H          4.19700        1.81300       -0.40400
H          4.11200        0.12200        0.06000
N         -0.89500        1.75200        0.11900
N         -1.79300       -1.06300       -0.30100
41
mol TS(15-16)
C         -2.08100        1.89200        0.25100
H         -2.52400        2.85700       -0.01600
H         -2.22300        1.75100        1.32700
C          0.59100       -2.65700        0.29400
H          0.08800       -3.00100        1.19300
H          0.27700       -3.15900       -0.61500
C          1.99200       -2.30500        0.40700
H          2.64100       -2.61900       -0.40800
H          2.35800       -0.93300        0.28700
H          2.45400       -2.44000        1.38400
Cl         0.32700       -0.18900        2.40100
Ti         0.68200       -0.52700        0.11700
Cl         0.74000       -0.55700       -2.20800
C         -2.71500        0.74400       -0.52900
H         -2.59500        0.90100       -1.60500
H         -3.78800        0.66400       -0.33000
P         -1.85700       -0.83800       -0.12900
P         -0.26500        1.91000       -0.03300
C         -2.44800       -1.96200       -1.42800
H         -2.15700       -2.98200       -1.17300
H         -3.53400       -1.91400       -1.53600
H         -1.96400       -1.69400       -2.36800
C         -2.73700       -1.41600        1.35500
H         -3.81200       -1.49300        1.17500
H         -2.34300       -2.39300        1.64000
H         -2.54000       -0.73100        2.18000
C         -0.09700        2.76700       -1.63000
H         -0.56900        3.75200       -1.61200
H          0.96500        2.87700       -1.86000
H         -0.53300        2.15300       -2.41800
C          0.34900        3.13300        1.16200
H          0.22100        2.73000        2.16700
H          1.41600        3.28500        0.99100
H         -0.17100        4.08900        1.06900
C          2.76000        0.53200        0.13800
H          2.44500        1.34300       -0.52200
H          2.83900        0.93300        1.15300
C          4.11100        0.02600       -0.36100
H          4.01700       -0.39600       -1.36600
H          4.85200        0.82900       -0.41000
H          4.52400       -0.75600        0.28500
41
mol TS(12A-13)
Ti        -1.25900       -0.13300        0.09000
O         -2.52000       -1.10900       -0.72300
O          0.26700        1.06700        0.66600
O          0.28000       -0.74300       -1.08400
C          0.28100       -1.76800       -2.04100
H         -0.74100       -2.03400       -2.32400
H          0.76900       -2.67000       -1.64900
H          0.82000       -1.45500       -2.94200
C         -1.33700       -1.06200        1.96800
H         -1.76700       -2.06000        1.97000
H         -0.41600       -0.99300        2.54400
C         -2.41100        1.79100       -0.34200
H         -1.97900        2.70500        0.07500
H         -2.00200        1.70000       -1.35700
C         -3.92700        1.87800       -0.40700
H         -4.36300        2.00300        0.58900
H         -4.26300        2.72000       -1.01900
H         -4.35100        0.96600       -0.83200
C         -2.24600        0.07700        2.05500
H         -3.31000       -0.15000        2.09900
H         -1.98200        0.87300        2.75100
H         -2.33400        1.00900        0.84700
C          0.38000        2.01300        1.69000
H          1.28500        2.61900        1.56200
H         -0.47700        2.69500        1.69700
H          0.43000        1.52500        2.67200
C         -3.58300       -1.79300       -1.27800
H         -4.04400       -1.21500       -2.08800
H         -3.25600       -2.75500       -1.69100
H         -4.35200       -1.99400       -0.52100
Mg         1.71200        0.40700       -0.45600
Cl         3.26900        1.65700       -1.46700
O          2.81000       -0.92900        0.65100
C          4.21200       -0.84700        0.86700
H          4.69900       -1.75700        0.50300
H          4.57200        0.01500        0.30700
H          4.42000       -0.72200        1.93400
C          2.20100       -2.03700        1.29600
H          2.33500       -1.96500        2.37900
H          1.13800       -2.01000        1.05600
H          2.64300       -2.97100        0.93400
41
mol TS(12-12A)
Ti        -1.25100        0.04800       -0.00500
O         -2.48400        0.36700        1.24300
O          0.32100       -0.25100       -1.26500
O          0.24700       -0.21200        1.23900
C          0.15000       -0.27700        2.64000
H         -0.13600        0.69500        3.05300
H          1.11300       -0.57100        3.07000
H         -0.60100       -1.01200        2.94500
C         -1.57700        1.89600       -0.95200
H         -1.91100        2.70300       -0.30000
H         -0.73500        2.23800       -1.55800
C         -2.05800       -1.80900       -0.65400
H         -1.76900       -2.01800       -1.69100
H         -1.45800       -2.49200       -0.03100
C         -3.53800       -2.06500       -0.43800
H         -4.15800       -1.38100       -1.02700
H         -3.83600       -3.08400       -0.71600
H         -3.81400       -1.91800        0.60900
C         -2.69500        1.30700       -1.79500
H         -3.68300        1.58000       -1.42300
H         -2.63400        1.57000       -2.85400
H         -2.68900        0.19300       -1.79300
C          0.34700       -0.24100       -2.66200
H          1.33200       -0.53800       -3.03900
H         -0.39100       -0.93900       -3.07400
H          0.12000        0.75800       -3.05400
C         -3.49000        0.82300        2.07000
H         -3.73300        1.86900        1.84400
H         -4.40000        0.22400        1.94000
H         -3.18900        0.76200        3.12300
Mg         1.73800       -0.55300        0.01900
Cl         3.35600       -2.08700        0.15200
O          2.75500        1.23000        0.06500
C          4.16800        1.36500        0.13200
H          4.45000        1.89500        1.04700
H          4.58500        0.35900        0.13900
H          4.53100        1.91900       -0.74000
C          2.06600        2.47100        0.06000
H          2.36300        3.06300       -0.81100
H          1.00000        2.25600        0.00800
H          2.28800        3.02800        0.97500
35
mol TS(7-9)
C          0.94200        1.50000       -1.43300
H          0.21400        2.25400       -1.74200
H          0.98800        0.76600       -2.23800
C          0.08100        1.29500        1.39700
H          0.57100        1.48600       -0.06600
H          0.99500        1.26900        1.99600
C          2.30600        2.13800       -1.22100
H          3.07300        1.39100       -1.00300
H          2.63500        2.69200       -2.10500
H          2.29500        2.83700       -0.37800
C         -0.71500        2.49700        1.81900
H         -0.13600        3.42500        1.71600
H         -1.64600        2.63900        1.26900
H         -0.97300        2.42300        2.88300
C          0.57100       -2.30100        0.83600
C          1.25600       -1.35100        1.61700
C          1.03800       -2.19800       -0.49400
H         -0.17600       -2.99300        1.19300
C          2.13600       -0.65200        0.76500
H          1.11800       -1.18100        2.67200
C          2.00100       -1.17900       -0.53800
H          0.70500       -2.78800       -1.33400
H          2.78600        0.15900        1.05200
H          2.53900       -0.85400       -1.41400
C         -2.05300        0.94000       -0.66700
C         -2.39600        0.19100        0.47500
C         -1.68000        0.04000       -1.69100
H         -2.05400        2.01500       -0.74800
C         -2.22200       -1.16900        0.16300
H         -2.71400        0.58400        1.42700
C         -1.79300       -1.26100       -1.18100
H         -1.35800        0.30900       -2.68500
H         -2.39400       -1.99600        0.83400
H         -1.57400       -2.17200       -1.71500
Ti        -0.07800       -0.14500        0.05900
35
mol TS(7-8)
C         -1.33300       -1.58500       -0.98300
H         -0.77700       -2.51900       -1.09400
H         -1.29000       -1.07400       -1.94500
C          0.08100       -0.10900        2.32300
H         -0.42200        0.70300        2.83500
H          0.98900       -0.39300        2.84000
C         -2.77700       -1.90900       -0.61900
H         -3.36700       -1.01200       -0.41200
H         -3.28300       -2.45100       -1.42500
H         -2.83700       -2.53600        0.27500
C         -0.77000       -1.17300        1.82700
H         -1.83100       -1.10200        2.06100
H         -0.98200       -1.29000        0.42600
H         -0.41100       -2.19300        1.96600
C          0.20700        2.36100       -0.42400
C         -0.44700        2.25100        0.80900
C         -0.59000        1.72900       -1.40900
H          1.16500        2.83000       -0.58900
C         -1.66400        1.55700        0.59100
H         -0.09000        2.63600        1.75000
C         -1.75500        1.26600       -0.78000
H         -0.35300        1.62800       -2.45700
H         -2.39200        1.29800        1.34500
H         -2.56700        0.75000       -1.26500
C          1.64500       -1.76400       -0.17900
C          2.29500       -0.88500        0.70100
C          1.49400       -1.10300       -1.42400
H          1.32000       -2.76700        0.05100
C          2.51300        0.32900        0.03000
H          2.56700       -1.09900        1.72100
C          2.04400        0.17900       -1.29500
H          1.04000       -1.51300       -2.31200
H          2.96600        1.21300        0.45300
H          2.07500        0.93200       -2.06600
Ti         0.12800        0.05000        0.12800
25
mol TS(3a-3b)
C         -1.14600       -1.00100       -1.50500
H         -0.48000       -1.76700       -1.92700
H         -1.37600       -0.30000       -2.31800
C          0.61200       -1.41000        1.32000
H          0.12500       -2.33000        0.95800
H          0.16000       -1.18300        2.29300
C         -2.41300       -1.61800       -0.92800
H         -3.08600       -0.85100       -0.53700
H         -2.97500       -2.19600       -1.67200
H         -2.19200       -2.30100       -0.10100
C          2.11700       -1.60200        1.43600
H          2.38600       -2.41100        2.12600
H          2.56600       -1.84100        0.46800
H          2.60700       -0.69400        1.79800
O          1.38900        0.68200       -0.86700
O         -1.15600        1.12900        0.74900
C          2.44400        1.44700       -1.34000
H          3.38400        1.12600       -0.87700
H          2.53800        1.33400       -2.42600
H          2.29200        2.50800       -1.11400
C         -1.78900        2.25600        1.25500
H         -2.83100        2.28900        0.91800
H         -1.78200        2.23600        2.35000
H         -1.28900        3.17200        0.92200
Ti        -0.03900        0.01300       -0.06100
25
mol TS(3-6) trans
C          0.46100        1.15100       -1.32500
H         -0.38200        1.43200       -1.97000
H         -0.08400        1.49000        0.19400
C         -0.57500        1.32500        1.47300
H          0.00800        2.18900        1.80500
H         -0.37900        0.54800        2.22200
C          1.70400        1.95300       -1.56900
H          2.51300        1.66800       -0.89000
H          2.06900        1.80100       -2.59100
H          1.53900        3.03300       -1.45400
C         -2.05600        1.66000        1.38900
H         -2.43200        2.07200        2.32900
H         -2.24600        2.40000        0.60500
H         -2.65000        0.77700        1.14700
O          1.58300       -0.92700        0.58200
O         -1.43200       -1.10500       -0.50700
C          2.70800       -1.63100        0.97800
H          3.54000       -1.44700        0.28900
H          3.02100       -1.32000        1.98200
H          2.51300       -2.70900        1.00000
C         -2.49100       -1.86300       -0.97500
H         -3.42900       -1.54100       -0.50700
H         -2.59700       -1.75400       -2.06100
H         -2.34600       -2.92600       -0.74900
Ti         0.07400       -0.22800       -0.08100
25
mol TS(3-6) cis
C          0.27000       -1.29100        1.28500
H         -0.45900       -2.08400        1.49700
H          0.49300       -1.42400       -0.34300
C          0.54000       -1.09200       -1.68700
H         -0.20100       -0.57400       -2.30700
H          0.41500       -2.15200       -1.92700
C          1.58700       -1.48000        1.98000
H          2.29900       -0.68900        1.72800
H          1.45400       -1.46100        3.06800
H          2.05900       -2.44200        1.73900
C          1.95600       -0.63000       -2.00100
H          2.68100       -1.10900       -1.33800
H          2.24000       -0.87300       -3.02900
H          2.06300        0.44800       -1.86900
O          0.65700        1.52900        0.19600
O         -2.12600       -0.03400       -0.11000
C          1.36600        2.70000        0.39500
H          1.79100        2.72800        1.40600
H          2.19200        2.77600       -0.32300
H          0.72300        3.57800        0.26800
C         -3.50400        0.10100       -0.12100
H         -3.92800       -0.37500       -1.01300
H         -3.94600       -0.37500        0.76300
H         -3.79900        1.15700       -0.12500
Ti        -0.34600        0.04900        0.09100
25
mol TS(3-5)
C          1.13600       -0.69300       -1.40100
H          1.71700        0.01900       -1.99100
H          0.39900       -1.14900       -2.07300
C          2.02300       -1.76800       -0.78600
H          1.43500       -2.50600       -0.22900
H          2.59700       -2.32600       -1.53600
H          2.75400       -1.35100       -0.08400
O         -1.06400        1.48700       -0.42500
O         -1.12000       -1.31400        0.34500
C         -2.35800        1.86700       -0.77500
H         -2.68900        2.70100       -0.14700
H         -2.38600        2.19000       -1.82100
H         -3.06300        1.03700       -0.64800
C         -1.69200       -2.48200        0.82200
H         -1.29800       -3.35000        0.27900
H         -1.47600       -2.61100        1.88800
H         -2.77900       -2.45800        0.68900
Ti        -0.08600        0.11000        0.14800
H          0.13000        0.24500        1.85600
C          1.63400        1.48500        1.52100
H          2.15300        0.86900        2.24500
H          0.95600        2.22200        1.93200
C          2.00700        1.51300        0.22200
H          1.60000        2.24800       -0.46400
H          2.81500        0.89400       -0.14100
25
mol TS(3-4)
C         -0.53700       -0.24800        2.20000
H         -1.58400       -0.25600        2.48900
H          0.08200        0.37100        2.84600
C          0.72800       -1.48000       -1.19200
H          0.31400       -0.94300       -2.05400
H          0.37300       -2.51100       -1.29700
C          0.03900       -1.48500        1.68800
H          1.04400       -1.74400        2.02100
H         -0.60600       -2.36400        1.66000
H          0.37700       -1.54700        0.19900
C          2.24800       -1.43300       -1.19500
H          2.67100       -1.93100       -2.07300
H          2.61200       -0.40400       -1.18800
H          2.66300       -1.92700       -0.31100
O         -1.85900        0.18800       -0.55300
O          1.00400        1.36700        0.05800
C         -3.08800        0.45700       -1.13100
H         -3.89000        0.35800       -0.39000
H         -3.11800        1.47500       -1.53500
H         -3.28900       -0.24400       -1.94900
C          1.89800        2.42100       -0.01900
H          1.47800        3.25100       -0.59800
H          2.14400        2.79100        0.98300
H          2.82900        2.10300       -0.50300
Ti        -0.22700        0.07700        0.16100
25
mol TS(3-3a)
C          1.61200       -1.05900       -1.13300
H          1.45300       -0.76400       -2.18400
H          1.46600       -2.14500       -1.09100
C         -1.08000        0.91600       -1.61200
H         -1.38800        0.19000       -2.37600
H         -0.38700        1.62000       -2.09400
C          3.00500       -0.66400       -0.66400
H          3.16900       -0.95300        0.37800
H          3.79800       -1.13500       -1.25800
H          3.15600        0.41700       -0.72200
C         -2.28100        1.64100       -1.02100
H         -2.85400        2.19100       -1.77600
H         -2.97100        0.94100       -0.54100
H         -1.97400        2.36400       -0.26000
O         -1.07600       -1.37500        0.47000
O          0.66600        1.08500        0.93500
C         -1.89600       -2.15200        1.27500
H         -2.95000       -1.91200        1.09200
H         -1.74300       -3.21500        1.05900
H         -1.68200       -1.98100        2.33600
C          1.05500        1.86600        2.01300
H          2.14400        1.83800        2.12900
H          0.75100        2.90700        1.85800
H          0.59800        1.50800        2.94200
Ti         0.00900       -0.12900       -0.17600
33
mol S-13e
Ti        -1.68900       -0.04100        0.06700
O         -3.08400        1.04000       -0.11500
O         -0.03000        0.35200        1.02800
C         -2.25500       -2.02300       -0.20200
H         -3.15300       -2.13900       -0.80700
H         -1.47800       -2.73300       -0.47700
C         -2.40100       -1.63000        1.19000
H         -3.40000       -1.50100        1.60300
H         -1.69000       -2.03000        1.91400
C          0.11900        0.64000        2.40100
H          1.10200        1.08500        2.58700
H         -0.64300        1.34900        2.73900
H          0.02400       -0.27500        2.99500
C         -4.30500        1.67000       -0.30900
H         -4.32200        2.63900        0.20000
H         -4.48500        1.83700       -1.37600
H         -5.12100        1.05500        0.08800
Mg         1.45700        0.47900       -0.27300
O          2.41800       -1.31400       -0.11400
C          3.79100       -1.36900        0.25500
H          3.89600       -1.84700        1.23400
H          4.35300       -1.93500       -0.49300
H          4.13700       -0.33600        0.29500
C          1.79300       -2.58200       -0.20400
H          1.78000       -3.07100        0.77500
H          0.77300       -2.41900       -0.55100
H          2.32300       -3.21300       -0.92400
Cl        -0.17700       -0.00700       -1.93100
O          2.85000        1.60900       -0.02900
C          3.37800        2.87900       -0.01500
H          2.80500        3.57200        0.62500
H          4.41200        2.88500        0.36800
H          3.41300        3.33500       -1.01800
24
mol S-13d
Ti        -1.28600       -0.00100       -0.28400
O         -0.07900        1.36000       -0.75200
O         -0.07700       -1.36000       -0.75100
C          0.08200       -2.71800       -0.39000
H         -0.77500       -3.30300       -0.73300
H          0.16900       -2.82000        0.69700
H          0.98500       -3.11500       -0.86000
C         -3.20800       -0.00300        0.48100
C         -3.24600       -0.00300       -0.96900
C          0.07600        2.71900       -0.39200
H          0.97700        3.11900       -0.86300
H         -0.78300        3.30200       -0.73500
H          0.16400        2.82200        0.69500
Mg         1.37500        0.00200        0.00300
Cl        -0.15400        0.00200        1.92300
O          3.12700       -0.00000       -0.21600
C          4.49900       -0.00000       -0.25900
H          4.89400        0.88400       -0.78500
H          4.94700       -0.00000        0.74700
H          4.89400       -0.88400       -0.78400
H         -3.47300       -0.90900        1.02400
H         -3.47500        0.90300        1.02400
H         -3.55400       -0.90900       -1.48900
H         -3.55600        0.90300       -1.49000
24
mol S-13c
Ti         1.18500        0.25500        0.12500
O         -0.04900        1.40000       -0.79900
O          0.14600       -1.21600       -0.74500
O         -0.04600       -0.00800        1.54300
C         -0.23800       -1.07100        2.45000
H         -0.24200       -2.03500        1.92700
H         -1.19700       -0.94900        2.96400
H          0.55700       -1.08500        3.20100
C          3.20800        0.58700        0.43000
H          3.58800        1.52600        0.02300
H          3.57800        0.39600        1.43800
C          3.01600       -0.53700       -0.47300
H          3.25300       -0.41200       -1.52900
H          3.23400       -1.54200       -0.11300
C          0.44600       -2.19200       -1.70100
H          0.40600       -1.77800       -2.71600
H          1.45200       -2.58900       -1.53800
H         -0.26900       -3.02000       -1.64200
C         -0.22500        2.78000       -0.54500
H         -1.27700        3.05100       -0.67400
H          0.06800        3.05100        0.47800
H          0.37200        3.37000       -1.24600
Mg        -1.37400       -0.08700       -0.19200
Cl        -3.57300       -0.08100       -0.11700
33
mol S-13b
Ti        -1.57900       -0.20700       -0.02400
O         -2.59000        1.26800       -0.05700
O         -0.06000       -0.28000        1.29500
O         -0.01000       -0.39400       -1.25300
C          0.02000       -0.67400       -2.63000
H         -0.71600       -1.44300       -2.88200
H          1.01100       -1.03500       -2.92800
H         -0.20800        0.22400       -3.21600
C         -2.69100       -1.81100       -0.71100
H         -3.62000       -1.56500       -1.22400
H         -2.13500       -2.60500       -1.21100
C         -2.67500       -1.78100        0.75300
H         -3.59200       -1.51300        1.27600
H         -2.10500       -2.55000        1.27300
C         -0.11500       -0.45100        2.68800
H          0.87600       -0.69300        3.08800
H         -0.46800        0.46300        3.18000
H         -0.80000       -1.26400        2.94900
C         -3.59000        2.22600       -0.10600
H         -3.56000        2.86400        0.78500
H         -3.47200        2.86500       -0.99000
H         -4.57700        1.75400       -0.15500
Mg         1.43900       -0.42900        0.05800
C          1.28000        2.61500        0.05900
H          1.28000        3.11200       -0.91600
H          0.27800        2.25000        0.28300
H          1.59000        3.32300        0.83300
C          3.51400        1.84800       -0.18300
H          3.86400        2.51300        0.61200
H          4.08600        0.92100       -0.17600
H          3.61800        2.34700       -1.15200
O          2.15400        1.49900        0.04300
Cl         3.27800       -1.69600        0.05700
24
mol S-13a
Ti         1.10800       -0.00000        0.08400
O          2.45300       -0.00000       -1.07900
O         -0.46800       -1.27200       -0.07600
O         -0.46800        1.27200       -0.07600
C         -0.42100        2.67500        0.04200
H          0.04400        2.96100        0.99000
H         -1.42900        3.10000        0.00200
H          0.16500        3.11200       -0.77400
C          1.82200        0.73200        1.88100
H          2.77900        1.24900        1.83800
H          1.09600        1.24300        2.51300
C          1.82200       -0.73200        1.88100
H          2.77900       -1.24900        1.83800
H          1.09600       -1.24300        2.51300
C         -0.42100       -2.67500        0.04200
H         -1.42900       -3.10000        0.00200
H          0.16500       -3.11200       -0.77400
H          0.04400       -2.96100        0.99000
C          3.62600        0.00000       -1.82000
H          3.67700       -0.88800       -2.45900
H          3.67700        0.88800       -2.45900
H          4.49800        0.00000       -1.15800
Mg        -1.89700       -0.00000       -0.16800
Cl        -4.08700        0.00000       -0.30500
41
mol S-12g
Ti        -1.48200        0.10600        0.06400
O         -2.59300       -0.39600        1.34300
O          0.18200       -0.42300        0.91600
C          0.26100       -1.14700        2.12600
H         -0.19900       -0.58200        2.94200
H          1.30900       -1.34300        2.37300
H         -0.25300       -2.10900        2.03600
C         -2.04100        2.11900       -0.02800
H         -2.46700        2.42500        0.93300
H         -1.19100        2.76900       -0.25600
C         -3.08100        2.17700       -1.14200
H         -3.91900        1.49600       -0.95800
H         -3.51100        3.17900       -1.25200
H         -2.64900        1.90800       -2.11000
C         -3.65700       -0.99400        1.99600
H         -4.32700       -0.23300        2.41100
H         -4.22900       -1.62100        1.30100
H         -3.29900       -1.62500        2.81700
Mg         1.74600       -0.23800       -0.28200
O          2.71100        1.40300        0.45200
C          4.09300        1.35300        0.78200
H          4.23000        1.56900        1.84700
H          4.42500        0.34100        0.55100
H          4.64600        2.08500        0.18500
C          2.10100        2.65700        0.69800
H          2.59500        3.44000        0.11400
H          1.06000        2.58000        0.39000
H          2.15600        2.90200        1.76300
C         -1.51800       -2.50700       -1.28800
H         -1.93100       -3.27900       -1.94800
H         -0.47700       -2.35600       -1.59200
H         -1.50500       -2.93200       -0.27800
C         -2.30700       -1.20700       -1.34500
H         -2.26300       -0.75800       -2.34200
H         -3.36000       -1.37100       -1.09000
O          3.11400       -1.43000       -0.26900
C          3.55800       -2.70100       -0.55500
H          4.52800       -2.90900       -0.07400
H          2.86400       -3.48500       -0.20900
H          3.70300       -2.86500       -1.63600
Cl         0.23100        0.68100       -1.81900
41
mol S-12f
Ti         1.49400        0.04600       -0.06000
O          2.75500        0.07400        1.19100
O         -0.25800        0.17200       -1.01600
C          1.99900       -1.78500       -0.92300
H          1.87800       -2.52600       -0.12000
H          1.28100       -2.03300       -1.71300
C          3.42900       -1.78600       -1.44700
H          4.14000       -1.54700       -0.65300
H          3.71500       -2.75700       -1.86700
H          3.56700       -1.04300       -2.23800
C         -0.44100        0.22700       -2.41000
H         -1.45800       -0.08400       -2.67600
H         -0.29100        1.24600       -2.78100
H          0.26300       -0.43300       -2.92800
C          3.31800        0.18300        2.45200
H          3.91700       -0.70500        2.68000
H          3.96900        1.06300        2.50500
H          2.53400        0.28100        3.21200
Mg        -1.78700        0.31500        0.20200
O         -2.52700       -1.58500        0.06800
C         -3.92400       -1.82800        0.17000
H         -4.15000       -2.33500        1.11300
H         -4.40600       -0.85100        0.13600
H         -4.25500       -2.44900       -0.66900
C         -1.73100       -2.75600        0.09100
H         -2.02100       -3.42300       -0.72600
H         -0.69500       -2.44900       -0.04100
H         -1.84200       -3.27500        1.04800
C          1.55200        2.88300       -0.76800
H          1.92800        3.76800       -1.29400
H          0.47200        2.84400       -0.93800
H          1.70400        3.06400        0.30100
C          2.23600        1.60300       -1.22200
H          2.03500        1.38800       -2.27900
H          3.32000        1.64900       -1.08300
O         -3.32200        1.25900        0.02800
C         -3.99900        2.45600        0.01800
H         -3.82900        3.05000        0.93200
H         -3.71200        3.09800       -0.83200
H         -5.08900        2.30700       -0.05900
Cl        -0.13000        0.16600        1.87800
32
mol S-12e
Ti         0.91600       -0.06800        0.01900
O         -0.28100        0.36900        1.47600
O         -0.53900        0.84900       -1.11500
O         -0.19000       -1.58400       -0.26400
C         -0.25900       -2.36600       -1.43800
H         -0.53800       -1.74900       -2.30100
H         -1.00800       -3.15200       -1.31000
H          0.70600       -2.84000       -1.64300
C         -0.74600        1.97700       -1.90800
H         -0.91300        2.87700       -1.30100
H          0.12000        2.16700       -2.55500
H         -1.62000        1.84300       -2.55500
C         -0.38400        1.39900        2.42300
H         -1.23100        1.21100        3.09000
H          0.52600        1.45100        3.02900
H         -0.53700        2.37300        1.94000
Mg        -1.72000       -0.19200        0.12200
Cl        -3.90900       -0.39500        0.27600
C          2.57800       -0.72600        1.13100
H          3.36000        0.02000        1.30000
H          2.16000       -0.99700        2.11100
C          2.30300        0.92700       -1.16600
H          3.31000        0.51800       -1.19500
H          1.92700        1.09900       -2.17600
C          3.13600       -1.96500        0.43700
H          3.52500       -1.73200       -0.56000
H          3.95800       -2.42600        0.99500
H          2.37100       -2.74000        0.31700
C          2.15100        2.12000       -0.25300
H          3.07900        2.40400        0.24300
H          1.71700        2.99300       -0.74100
H          1.45200        1.92800        0.60700
32
mol S-12d
Ti         1.24100       -0.06500       -0.22600
O         -0.11600       -0.55600       -1.33100
O          0.24700       -0.04300        1.30200
C          0.18500        0.74300        2.48300
H          1.17400        1.13700        2.73100
H         -0.16000        0.11300        3.30500
H         -0.51800        1.56300        2.31800
C          2.82900       -1.36800       -0.09600
H          2.47000       -2.39600        0.02300
H          3.38600       -1.31300       -1.04200
C          1.90000        1.82400       -0.67600
H          2.28400        2.19100        0.29000
H          2.76500        1.74800       -1.35000
C          0.80200        2.72600       -1.22300
H         -0.09900        2.67900       -0.60400
H          1.12400        3.77100       -1.28100
H          0.51100        2.41600       -2.23000
C          3.68800       -0.92700        1.08600
H          4.60000       -1.52600        1.17900
H          4.01200        0.11600        0.99600
H          3.14700       -1.02500        2.03200
C         -0.41300       -1.38100       -2.44400
H         -0.92900       -0.78500       -3.20000
H          0.50500       -1.78800       -2.87500
H         -1.05900       -2.19900       -2.11700
Mg        -1.62400       -0.28100        0.23700
Cl        -2.47500       -2.34500        0.33900
O         -2.04200        1.48800        0.35200
C         -2.97500        2.47200        0.11400
H         -2.64000        3.17400       -0.66900
H         -3.95000        2.07800       -0.21500
H         -3.17000        3.07800        1.01400
41
mol S-12c
Ti         1.34500        0.17800        0.03900
O          2.56800       -0.48500        1.15300
O         -0.30900        0.67500       -1.03200
O         -0.16300       -0.20600        1.28800
C         -0.00800       -0.57600        2.63500
H          0.41500       -1.58300        2.71300
H         -0.97800       -0.56600        3.14300
H          0.65900        0.11400        3.16000
C          1.95400       -0.92900       -1.64300
H          1.09500       -1.43400       -2.10300
H          2.20000       -0.09400       -2.32300
C          2.14300        2.11600        0.04900
H          1.91700        2.45000        1.07300
H          3.23100        1.97800        0.00900
C          1.67700        3.13600       -0.97200
H          0.59200        3.26200       -0.95000
H          2.12400        4.12300       -0.80400
H          1.94900        2.83900       -1.98900
C          3.13500       -1.87100       -1.50100
H          3.43800       -2.32200       -2.45500
H          4.00800       -1.35400       -1.09500
H          2.90600       -2.69100       -0.81400
C         -0.50500        0.92400       -2.39600
H         -1.42300        1.50200       -2.55500
H          0.32400        1.49500       -2.82100
H         -0.58900       -0.01300       -2.96000
C          3.54500       -1.02200        1.96700
H          4.31400       -0.27200        2.19000
H          3.11800       -1.36500        2.91700
H          4.02900       -1.87600        1.48000
Mg        -1.71700        0.36100        0.27000
Cl        -3.49000        1.57200        0.88500
O         -2.53300       -1.40500       -0.38700
C         -3.92500       -1.69100       -0.45400
H         -4.21400       -1.89700       -1.48900
H         -4.15800       -2.55700        0.17200
H         -4.44800       -0.81000       -0.08500
C         -1.71400       -2.47300       -0.83300
H         -1.93100       -2.70500       -1.88000
H         -0.67700       -2.15300       -0.73900
H         -1.88200       -3.36100       -0.21700
32
mol S-12b
Ti         0.90900        0.01700       -0.10900
O          2.14600       -1.25900       -0.14000
O         -0.75400        1.23300       -0.03000
O         -0.63000       -1.24800       -0.34400
C         -0.50000       -2.64600       -0.45500
H          0.15900       -2.90600       -1.28800
H         -1.47900       -3.10300       -0.63000
H         -0.07800       -3.06900        0.46200
C          1.68500        1.13600       -1.69700
H          2.01400        0.44100       -2.47700
H          0.91100        1.78200       -2.12600
C          1.41300        0.73700        1.79400
H          2.44100        0.43900        2.02600
H          1.38500        1.83300        1.76900
C          0.43200        0.18400        2.81600
H          0.40900       -0.91200        2.80300
H          0.67600        0.48000        3.84300
H         -0.58700        0.53300        2.62000
C          2.85900        1.95000       -1.16500
H          3.35300        2.52800       -1.95400
H          2.54900        2.66600       -0.39700
H          3.62200        1.30900       -0.71300
C         -0.78200        2.62400        0.15400
H         -1.76200        3.03300       -0.11300
H         -0.57900        2.88200        1.19900
H         -0.02800        3.11300       -0.47200
C          3.15500       -2.19400       -0.00600
H          3.69600       -2.04400        0.93500
H          2.74600       -3.21200       -0.00900
H          3.86900       -2.11000       -0.83300
Mg        -2.13000       -0.06700       -0.20800
Cl        -4.31900       -0.22400       -0.25200
32
mol S-12a
Ti         0.90900        0.01700       -0.10900
O          2.14600       -1.25900       -0.14000
O         -0.75400        1.23300       -0.03000
O         -0.63000       -1.24800       -0.34400
C         -0.50000       -2.64600       -0.45500
H          0.15900       -2.90600       -1.28800
H         -1.47900       -3.10300       -0.63000
H         -0.07800       -3.06900        0.46200
C          1.68500        1.13600       -1.69700
H          2.01400        0.44100       -2.47700
H          0.91100        1.78200       -2.12600
C          1.41300        0.73700        1.79400
H          2.44100        0.43900        2.02600
H          1.38500        1.83300        1.76900
C          0.43200        0.18400        2.81600
H          0.40900       -0.91200        2.80300
H          0.67600        0.48000        3.84300
H         -0.58700        0.53300        2.62000
C          2.85900        1.95000       -1.16500
H          3.35300        2.52800       -1.95400
H          2.54900        2.66600       -0.39700
H          3.62200        1.30900       -0.71300
C         -0.78200        2.62400        0.15400
H         -1.76200        3.03300       -0.11300
H         -0.57900        2.88200        1.19900
H         -0.02800        3.11300       -0.47200
C          3.15500       -2.19400       -0.00600
H          3.69600       -2.04400        0.93500
H          2.74600       -3.21200       -0.00900
H          3.86900       -2.11000       -0.83300
Mg        -2.13000       -0.06700       -0.20800
Cl        -4.31900       -0.22400       -0.25200
32
mol S-11a
O          3.28000       -1.32200        0.06500
C          4.07200       -2.44500        0.04800
H          3.85200       -3.10600       -0.80700
H          5.14100       -2.18700       -0.02300
H          3.95800       -3.05700        0.95800
Mg         1.69100       -0.47400        0.11000
Cl         0.09400       -0.40400       -1.68900
O          2.23800        1.49600        0.14200
C          1.33600        2.59100        0.10600
H          1.75100        3.43300        0.66700
H          1.13900        2.89100       -0.92700
H          0.40600        2.27500        0.57800
C          3.54700        1.82000       -0.31700
H          3.98500        2.58400        0.33200
H          4.12700        0.89900       -0.27200
H          3.50300        2.19100       -1.34600
Mg        -1.50300        0.17600       -0.02600
Cl        -0.04100       -0.47300        1.75200
O         -2.90800       -1.27000       -0.11400
O         -2.45900        1.70900        0.02400
C         -2.64900       -2.66300       -0.16500
H         -2.98400       -3.14400        0.75800
H         -3.16000       -3.10800       -1.02400
H         -1.57300       -2.79200       -0.27600
C         -4.28600       -0.93300       -0.00100
H         -4.33500        0.15600        0.03400
H         -4.83300       -1.31300       -0.86900
H         -4.70000       -1.36300        0.91600
C         -2.52100        3.08100        0.02900
H         -3.56000        3.44400       -0.02500
H         -2.08600        3.52300        0.94300
H         -1.99000        3.53500       -0.82600
34
mol S-10b
O          0.07800        1.93600       -0.34600
O         -0.11300       -0.42500        1.59800
C         -0.09800       -1.74500        2.10300
H          0.55300       -1.80700        2.98200
H          0.27400       -2.38800        1.30700
H         -1.11000       -2.06100        2.38000
C          0.82600        2.92500       -0.94300
H          0.28000        3.43300       -1.75700
H          1.11600        3.71500       -0.22800
H          1.76600        2.55400       -1.39100
Mg         0.01400        0.06700       -0.43300
Cl        -0.04200       -1.95400       -1.54100
O          2.19400       -0.04900       -0.20200
C          3.10200       -1.00700       -0.71000
H          3.93300       -0.50500       -1.21900
H          3.50000       -1.62600        0.10200
H          2.55100       -1.63300       -1.40800
C          2.78500        0.80800        0.75200
H          3.64600        1.32800        0.31900
H          2.02800        1.53700        1.03800
H          3.11400        0.23700        1.62900
C         -0.66300        0.53300        2.48300
H         -0.08500        0.56300        3.41300
H         -0.60700        1.49500        1.97300
H         -1.70600        0.28800        2.71200
O         -2.17400        0.20300       -0.39900
C         -2.85700        1.43900       -0.50300
H         -3.53200        1.57300        0.35200
H         -2.08700        2.20900       -0.50800
H         -3.44400        1.47000       -1.42800
C         -3.04900       -0.90400       -0.35600
H         -2.43700       -1.80400       -0.34600
H         -3.68100       -0.85500        0.54000
H         -3.68900       -0.92300       -1.24400
16
mol S-10a
O         -1.93900       -0.08300        0.00000
O          0.70700        1.25000       -0.00000
C          2.11300        1.46600       -0.00000
H          2.40400        2.02500       -0.89400
H          2.58900        0.48600       -0.00000
H          2.40400        2.02500        0.89400
C         -3.28200       -0.39400       -0.00000
H         -3.79300        0.01600        0.88500
H         -3.79400        0.02000       -0.88300
H         -3.47200       -1.47800       -0.00200
Mg        -0.20600       -0.55700        0.00000
Cl         1.41900       -2.06500       -0.00000
C         -0.06100        2.45100        0.00000
H          0.17000        3.03700       -0.89400
H         -1.10700        2.14800        0.00000
H          0.17000        3.03700        0.89400
25
mol S-3c
C          0.51800       -1.37900       -1.48100
H          0.06900       -1.06100       -2.43000
H          0.15000       -2.39300       -1.28000
C          0.69200       -0.63300        1.79300
H          0.79200       -1.72800        1.72900
H          0.00000       -0.43500        2.62100
C          2.03900       -1.34100       -1.55000
H          2.49400       -1.70200       -0.62300
H          2.43700       -1.96400       -2.36000
H          2.41000       -0.32500       -1.71500
C          2.04100        0.03400        2.02200
H          2.55300       -0.34800        2.91300
H          2.72000       -0.11700        1.17700
H          1.92800        1.11400        2.14800
O          0.25000        1.53000       -0.42000
O         -1.96700       -0.48500        0.16900
C          0.32800        2.87500       -0.74600
H          1.05800        3.37900       -0.10300
H          0.64300        2.99800       -1.78800
H         -0.64300        3.36800       -0.61700
C         -3.35200       -0.42600        0.22500
H         -3.79000       -1.20000       -0.41400
H         -3.69900       -0.58900        1.25100
H         -3.71800        0.55000       -0.11300
Ti        -0.23900       -0.12200        0.00100
25
mol S-3b
C         -1.11300       -0.56300        1.57500
H         -1.61800        0.34500        1.93000
H         -0.48900       -0.92500        2.40100
C         -1.11300        0.56300       -1.57500
H         -1.61800       -0.34500       -1.93000
H         -0.48900        0.92500       -2.40100
C         -2.11400       -1.62200        1.13200
H         -1.61000       -2.52500        0.77500
H         -2.78700       -1.92700        1.94300
H         -2.74800       -1.26400        0.31500
C         -2.11400        1.62200       -1.13200
H         -2.78700        1.92700       -1.94300
H         -2.74800        1.26400       -0.31500
H         -1.61000        2.52500       -0.77500
O          1.03400        1.44400        0.49700
O          1.03400       -1.44400       -0.49700
C          2.01000        2.38100        0.80200
H          1.90400        3.26200        0.15900
H          1.91600        2.70200        1.84500
H          3.01300        1.96600        0.65600
C          2.01000       -2.38100       -0.80200
H          1.90400       -3.26200       -0.15900
H          1.91600       -2.70200       -1.84500
H          3.01300       -1.96600       -0.65600
Ti         0.13200        0.00000       -0.00000
25
mol S-3a
C          1.54000       -1.62500        0.04900
H          1.18400       -2.46700       -0.56000
H          1.65000       -2.00000        1.07500
C          2.85400       -1.06700       -0.48300
H          3.21200       -0.23600        0.13100
H          3.65000       -1.82100       -0.50400
H          2.75000       -0.69000       -1.50400
O         -1.48000       -0.97500        0.53900
O          0.61300        1.22100        0.92200
C         -2.68600       -1.30500        1.13800
H         -3.51100       -0.75600        0.67000
H         -2.88000       -2.37700        1.03000
H         -2.67200       -1.06200        2.20700
C          0.77600        2.29800        1.78200
H          1.84100        2.51300        1.92000
H          0.29300        3.19300        1.37300
H          0.33600        2.08600        2.76300
Ti         0.02700       -0.19300        0.02600
H         -1.19800        2.30500       -1.53500
C         -1.37400        1.39900       -2.12200
H         -1.50800        1.71400       -3.16400
H         -2.32800        0.97900       -1.79000
C         -0.23900        0.39900       -1.95300
H         -0.42100       -0.51300       -2.53900
H          0.71600        0.81900       -2.29300
8
mol Methyl formate
C          0.82300        0.43100        0.00000
H          1.40600        1.36400       -0.00000
O          1.28900       -0.67000        0.00000
O         -0.47400        0.72600       -0.00000
C         -1.35400       -0.39900       -0.00000
H         -2.36100        0.01200       -0.00000
H         -1.19000       -1.01200       -0.88700
H         -1.19000       -1.01200        0.88700
9
mol MeOMe
O          0.00000        0.58700       -0.00000
C         -0.00000       -0.19300        1.16200
H         -0.00000        0.48400        2.01600
H         -0.89100       -0.83600        1.21800
H          0.89100       -0.83600        1.21800
C         -0.00000       -0.19300       -1.16200
H         -0.89100       -0.83600       -1.21800
H         -0.00000        0.48400       -2.01600
H          0.89100       -0.83600       -1.21800
6
mol Ethylene
C          0.00000        0.66200        0.00000
H          0.92300        1.23100        0.00000
H         -0.92300        1.23100        0.00000
C         -0.00000       -0.66200        0.00000
H         -0.92300       -1.23100        0.00000
H          0.92300       -1.23100        0.00000
8
mol Ethane
C         -0.75900        0.00000       -0.00000
H         -1.15900       -0.93900       -0.39100
H         -1.15900        0.13100        1.00900
H         -1.15900        0.80800       -0.61800
C          0.75900       -0.00000        0.00000
H          1.15900       -0.80800        0.61800
H          1.15900       -0.13100       -1.00900
H          1.15900        0.93900        0.39100
6
mol ACN
N         -1.42800        0.00000       -0.00000
C         -0.27900       -0.00000        0.00000
C          1.17100        0.00000       -0.00000
H          1.54600       -0.53200        0.87600
H          1.54600       -0.49300       -0.89800
H          1.54600        1.02400        0.02300
33
mol 18
C         -2.03100        0.87000       -0.66700
H         -3.07200        1.22800       -0.64800
H         -1.78400        0.64300       -1.70600
C          2.69400       -0.21100        0.01000
H          3.04000        0.08200       -0.97800
H          3.06700        0.41600        0.81600
C          2.44900       -1.59200        0.27700
H          2.62300       -1.97400        1.27900
H          2.58400       -2.31800       -0.51800
Cl         0.31400       -1.35600       -2.03800
Ti         0.60000       -0.58700        0.12700
Cl         0.41300       -0.43400        2.41700
C         -1.12300        1.95600       -0.13900
H         -1.28300        2.08600        0.93200
H         -1.37200        2.91300       -0.61800
C          1.09000        2.51500        0.56000
H          2.14900        2.38600        0.35200
H          0.82300        3.57000        0.41000
H          0.90100        2.23200        1.59500
C          0.69400        1.96400       -1.72000
H          0.56200        3.03500       -1.92200
H          1.73800        1.69400       -1.86900
H          0.10000        1.38200       -2.42100
C         -2.54200       -0.23500        1.41000
H         -3.61600       -0.03600        1.28700
H         -2.41000       -1.15600        1.97500
H         -2.08900        0.56100        1.99400
C         -2.58300       -1.46100       -0.60200
H         -2.17000       -1.58100       -1.60000
H         -2.43700       -2.39200       -0.05400
H         -3.66200       -1.26200       -0.67100
N          0.30800        1.65700       -0.33800
N         -1.89900       -0.37200        0.10100
41
mol 17A
C         -2.12400        1.48000        0.25600
H         -2.74900        2.36500        0.07000
H         -2.25000        1.21000        1.30600
C          0.69500       -2.38600        0.10500
H          0.10000       -2.87600        0.87000
H          0.55600       -2.82200       -0.87900
C          2.11000       -2.13300        0.47800
H          2.83600       -2.43700       -0.27600
H          2.33200       -1.01600        0.57400
H          2.38800       -2.49800        1.46600
Cl         0.17600       -0.29900        2.39300
Ti         0.56700       -0.28700        0.11300
Cl         0.79300       -0.24800       -2.18500
C         -2.56300        0.34400       -0.62900
H         -2.33400        0.56700       -1.67200
H         -3.65400        0.22000       -0.56000
C         -2.05500       -1.85400       -1.37400
H         -1.64500       -2.82000       -1.08800
H         -3.12200       -1.98300       -1.60600
H         -1.52700       -1.50000       -2.25800
C         -2.48800       -1.48000        0.92300
H         -3.54000       -1.73600        0.73200
H         -1.94900       -2.38200        1.20500
H         -2.42900       -0.79200        1.76200
C         -0.54800        2.53400       -1.21500
H         -1.12900        3.46600       -1.19400
H          0.50100        2.77200       -1.37300
H         -0.86700        1.92200       -2.05400
C         -0.30400        2.72600        1.13300
H         -0.39300        2.22300        2.09400
H          0.73200        3.02800        0.99500
H         -0.93800        3.62300        1.12500
C          2.29200        1.03800        0.21300
H          1.91500        1.92600       -0.30100
H          2.40400        1.30200        1.27200
C          3.63900        0.68000       -0.39400
H          3.52500        0.32500       -1.42200
H          4.31900        1.53900       -0.41600
H          4.15100       -0.10800        0.16800
N         -0.70800        1.81300        0.05500
N         -1.88000       -0.90100       -0.27700
41
mol 17
C         -2.51300       -0.33700       -0.70400
H         -3.51400       -0.79000       -0.76000
H         -2.27800        0.05700       -1.69500
Cl         0.61900        0.32700       -2.19000
Ti         0.61800       -0.11200        0.07000
Cl         0.30900       -0.50200        2.32000
C         -2.52200        0.78200        0.31000
H         -2.64700        0.37500        1.31500
H         -3.38300        1.44100        0.12200
C         -1.19500        2.33400        1.53600
H         -0.31000        2.96800        1.51300
H         -2.07900        2.97900        1.64500
H         -1.12000        1.66700        2.39200
C         -1.27300        2.50400       -0.82000
H         -2.05500        3.26300       -0.68000
H         -0.30100        2.99400       -0.87400
H         -1.43000        1.99200       -1.76500
C         -1.94100       -2.17800        0.74300
H         -2.86600       -2.71700        0.49600
H         -1.16200       -2.90000        0.98500
H         -2.09900       -1.57100        1.63000
C         -1.35700       -2.24800       -1.54600
H         -1.01000       -1.68200       -2.40800
H         -0.62100       -3.01800       -1.31700
H         -2.31300       -2.73500       -1.78600
C          1.64500       -1.92700       -0.14100
H          1.06100       -2.67800        0.40200
H          1.64000       -2.18500       -1.20400
C          3.06800       -1.87300        0.39900
H          3.08000       -1.62400        1.46300
H          3.57700       -2.83600        0.28200
H          3.67100       -1.12600       -0.12400
N         -1.50900       -1.35900       -0.39100
N         -1.27700        1.55600        0.29800
C          2.04700        1.36000        0.47500
H          1.56900        2.09300        1.13400
H          2.70000        0.76900        1.13300
C          2.84800        2.03200       -0.62300
H          2.21100        2.63700       -1.27200
H          3.62800        2.68500       -0.21400
H          3.33800        1.29800       -1.26800
33
mol 16
C         -1.89600        1.53000       -0.56200
H         -2.87400        2.00300       -0.43100
H         -1.70700        1.45700       -1.63800
C          2.77300       -0.85800       -0.09800
H          3.11400       -0.46000       -1.05000
H          3.22600       -0.39200        0.77300
C          2.34700       -2.20600       -0.02100
H          2.46400       -2.75100        0.91200
H          2.34600       -2.81900       -0.91800
Cl         0.11900       -1.17900       -2.21500
Ti         0.59100       -0.99100        0.05000
Cl         0.40500       -0.98000        2.34800
C         -0.79400        2.33100        0.12400
H         -0.98400        2.39700        1.20000
H         -0.74800        3.35600       -0.25800
P          0.83700        1.48900       -0.07300
P         -1.94800       -0.20300        0.06600
C          1.87300        2.32400        1.16400
H          2.91500        2.04300        1.00400
H          1.77800        3.41000        1.10000
H          1.57600        1.98200        2.15700
C          1.44200        2.13800       -1.66100
H          1.44000        3.23000       -1.67100
H          2.45700        1.77400       -1.82800
H          0.81500        1.75300       -2.46500
C         -2.82600       -0.02400        1.65300
H         -3.78200        0.49000        1.52900
H         -2.99600       -1.01500        2.07600
H         -2.19600        0.52000        2.35800
C         -3.20700       -0.96400       -1.00600
H         -2.78800       -1.07700       -2.00700
H         -3.45000       -1.95700       -0.62400
H         -4.11800       -0.36400       -1.04700
41
mol 15
C         -2.09300        1.88900        0.20100
H         -2.51100        2.85800       -0.08600
H         -2.30500        1.74100        1.26400
C          0.51900       -2.61000        0.23700
H         -0.08100       -2.99900        1.05500
H          0.27900       -3.08000       -0.71200
C          1.98000       -2.52900        0.53000
H          2.61300       -2.97700       -0.23600
H          2.38400       -1.45900        0.55900
H          2.25500       -2.88900        1.52000
Cl         0.31000       -0.27700        2.42000
Ti         0.73900       -0.48800        0.14200
Cl         0.80500       -0.50800       -2.18200
C         -2.67200        0.74800       -0.62800
H         -2.49600        0.92000       -1.69400
H         -3.75200        0.64800       -0.48600
P         -1.80600       -0.81900       -0.19300
P         -0.26300        1.89200        0.02500
C         -2.35100       -1.95900       -1.49800
H         -2.08300       -2.97800       -1.21500
H         -3.43100       -1.90100       -1.65000
H         -1.82600       -1.71000       -2.42100
C         -2.72900       -1.38900        1.26900
H         -3.79500       -1.48500        1.04800
H         -2.33400       -2.35400        1.58500
H         -2.57500       -0.68900        2.09000
C         -0.00000        2.78200       -1.53900
H         -0.44100        3.78200       -1.50400
H          1.07100        2.85900       -1.72800
H         -0.43300        2.20700       -2.35800
C          0.29000        3.06800        1.29200
H          0.09400        2.63700        2.27400
H          1.36700        3.21300        1.19300
H         -0.21800        4.03000        1.19200
C          2.60800        0.69700        0.16800
H          2.39000        1.67900       -0.26900
H          2.82900        0.88200        1.22700
C          3.83700        0.14500       -0.54500
H          3.59900       -0.14300       -1.57300
H          4.65400        0.87600       -0.59200
H          4.24200       -0.74200       -0.04800
35
mol 14
C         -0.00200       -2.75100        0.27300
H         -0.40000       -3.71200       -0.06300
H          0.17800       -2.83200        1.34900
C          1.52800        2.19000        0.06700
H          2.14600        2.12500        0.96000
H          2.12700        2.19600       -0.83900
C          0.51200        3.29900        0.11700
H          0.57900        3.97800       -0.73300
H         -0.55900        2.95200        0.05800
H          0.52600        3.85100        1.05500
Cl        -2.47600        1.46100       -0.21900
Cl        -0.17700        0.79100        2.28900
Ti        -0.17800        0.92500       -0.01500
Cl         0.10500        0.66500       -2.30400
C          1.28100       -2.37900       -0.45900
H          1.11700       -2.35400       -1.54100
H          2.08800       -3.09100       -0.26200
P          1.79600       -0.68000        0.02200
P         -1.23900       -1.41300        0.03400
C          3.19800       -0.36200       -1.08700
H          3.75300        0.50600       -0.73000
H          3.86700       -1.22500       -1.11600
H          2.81800       -0.15000       -2.08600
C          2.60000       -0.93300        1.63300
H          3.43500       -1.63200        1.54300
H          2.96100        0.02600        2.00400
H          1.87300       -1.30500        2.35400
C         -2.09200       -1.85700       -1.50400
H         -2.58300       -2.82900       -1.41200
H         -2.82900       -1.08000       -1.71000
H         -1.37800       -1.86900       -2.32600
C         -2.47300       -1.69200        1.32900
H         -2.01800       -1.49300        2.30000
H         -3.28200       -0.97600        1.17900
H         -2.86100       -2.71200        1.29100
33
mol 13
Ti        -1.60800        0.06400       -0.00000
O         -3.09500       -0.91300        0.00000
O         -0.09200       -0.29100       -1.26700
O         -0.09200       -0.29100        1.26700
C         -0.08600       -0.15700        2.66400
H         -0.39400        0.85300        2.95500
H          0.91600       -0.34700        3.06500
H         -0.77300       -0.87000        3.13100
C         -2.08400        1.94500        0.73200
H         -3.04000        2.03000        1.24600
H         -1.29200        2.48500        1.25100
C         -2.08400        1.94500       -0.73300
H         -3.04000        2.03000       -1.24700
H         -1.29100        2.48400       -1.25200
C         -0.08600       -0.15800       -2.66400
H          0.91600       -0.34800       -3.06500
H         -0.77300       -0.87200       -3.13100
H         -0.39400        0.85200       -2.95600
C         -4.29900       -1.60000        0.00000
H         -4.38200       -2.23700       -0.88700
H         -4.38200       -2.23600        0.88800
H         -5.14000       -0.89800        0.00000
Mg         1.34800       -0.65000        0.00000
Cl         2.91800       -2.24000        0.00000
O          2.42800        1.09600       -0.00000
C          3.84900        1.17600       -0.00000
H          4.19200        1.70400       -0.89500
H          4.19200        1.70500        0.89400
H          4.22400        0.15400       -0.00000
C          1.79300        2.36500       -0.00000
H          2.07500        2.92800       -0.89500
H          0.71800        2.19600       -0.00000
H          2.07500        2.92900        0.89400
41
mol 12A
Ti         1.25600       -0.06400       -0.01600
O          2.49500       -0.42100        1.21700
O         -0.32000        0.27600       -1.25900
O         -0.23500        0.17000        1.24300
C         -0.12900        0.20000        2.64500
H          0.16500       -0.78100        3.03100
H         -1.09100        0.47700        3.08900
H          0.61900        0.93200        2.96400
C          1.56200       -1.88900       -1.01300
H          1.93500       -2.70200       -0.39100
H          0.71500       -2.23400       -1.60800
C          2.04900        1.82900       -0.59200
H          1.75000        2.08600       -1.61500
H          1.44800        2.47200        0.07000
C          3.52800        2.09300       -0.37500
H          4.15100        1.45300       -1.01000
H          3.81000        3.13000       -0.59500
H          3.81700        1.88800        0.65900
C          2.63500       -1.22100       -1.84800
H          3.64100       -1.55100       -1.58800
H          2.49100       -1.33300       -2.92500
H          2.66400       -0.11200       -1.70100
C         -0.35300        0.30900       -2.65500
H         -1.33300        0.64100       -3.01800
H          0.40000        0.99900       -3.05100
H         -0.15400       -0.68500       -3.07700
C          3.50000       -0.89500        2.03500
H          3.74800       -1.93400        1.78200
H          4.40800       -0.28900        1.92400
H          3.19500       -0.86300        3.08800
Mg        -1.72800        0.55300        0.04100
Cl        -3.33700        2.09400        0.21200
O         -2.75700       -1.22300        0.04800
C         -4.17200       -1.35100        0.10300
H         -4.46200       -1.90300        1.00300
H         -4.58200       -0.34300        0.13500
H         -4.53400       -1.88000       -0.78400
C         -2.07700       -2.46800        0.01400
H         -2.37200       -3.03500       -0.87400
H         -1.00900       -2.25800       -0.02600
H         -2.30700       -3.04800        0.91300
41
mol 12
Ti         1.34400       -0.10100        0.02200
O          2.60000        0.30300        1.22800
O         -0.26300       -0.32800       -1.20500
O         -0.17000        0.54100        1.13200
C         -0.04000        1.22800        2.35100
H          0.59900        0.67100        3.04200
H         -1.02300        1.36500        2.81300
H          0.40300        2.21900        2.19700
C          1.80800       -2.14700       -0.13700
H          1.91400       -2.56600        0.87100
H          1.00900       -2.69800       -0.64800
C          3.12000       -2.25800       -0.90800
H          3.92700       -1.72000       -0.40200
H          3.44900       -3.29700       -1.02500
H          3.03800       -1.83700       -1.91500
C         -0.29400       -0.81100       -2.51700
H         -1.29600       -1.17100       -2.77800
H         -0.02300       -0.02500       -3.23200
H          0.40700       -1.64400       -2.64700
C          3.68600        0.86400        1.86900
H          4.33300        0.08400        2.28900
H          4.28100        1.46500        1.16900
H          3.36300        1.51700        2.69000
Mg        -1.67300        0.41700       -0.10600
Cl        -3.28000        1.92000       -0.49200
O         -2.68000       -1.26100        0.49900
C         -4.08200       -1.33800        0.72000
H         -4.28400       -1.52700        1.77900
H         -4.50400       -0.37900        0.42300
H         -4.51100       -2.14300        0.11600
C         -1.98300       -2.44700        0.84700
H         -2.36200       -3.29100        0.26200
H         -0.93000       -2.28900        0.61900
H         -2.10300       -2.65700        1.91500
C          1.49300        2.47000       -1.40300
H          1.90900        3.19300       -2.11400
H          0.42600        2.37700       -1.63400
H          1.56800        2.92800       -0.41100
C          2.19700        1.12200       -1.45200
H          2.07700        0.64500       -2.43300
H          3.27100        1.22400       -1.26100
32
mol 11
Mg         1.36200       -0.45700        0.13200
O          2.63300        1.14000       -0.03300
C          2.12300        2.45800       -0.16800
H          2.65900        3.13700        0.50200
H          2.22500        2.80200       -1.20200
H          1.07000        2.43100        0.10800
C          4.02400        1.03300       -0.30600
H          4.58900        1.65600        0.39400
H          4.29300       -0.01400       -0.17700
H          4.23300        1.35100       -1.33200
Mg        -1.36200        0.45700       -0.13200
O         -2.63300       -1.14000        0.03300
C         -2.12300       -2.45800        0.16800
H         -2.22500       -2.80200        1.20200
H         -2.65900       -3.13700       -0.50200
H         -1.07000       -2.43100       -0.10800
C         -4.02400       -1.03300        0.30600
H         -4.29300        0.01400        0.17700
H         -4.58900       -1.65600       -0.39400
H         -4.23300       -1.35100        1.33200
Cl        -2.67200        2.26600       -0.33100
C         -0.03800        0.70500        2.60300
H         -0.82700        1.44700        2.77600
H         -0.20800       -0.13500        3.28700
H          0.91700        1.16900        2.88600
O         -0.02500        0.28300        1.27000
C          0.03800       -0.70500       -2.60300
H          0.82700       -1.44700       -2.77600
H         -0.91700       -1.16900       -2.88600
H          0.20800        0.13500       -3.28700
O          0.02500       -0.28300       -1.27000
Cl         2.67200       -2.26600        0.33100
25
mol 10
O         -1.92900        0.00000        0.58900
O          0.23300        1.58100       -0.70800
C          1.48500        2.19700       -0.95600
H          1.76000        2.08600       -2.01000
H          2.21600        1.70400       -0.31700
H          1.43800        3.26100       -0.70200
C         -3.10200        0.00000        1.30600
H         -2.94400       -0.00000        2.39700
H         -3.72500        0.88300        1.08200
H         -3.72500       -0.88300        1.08200
Mg        -0.09900        0.00000        0.57900
Cl         1.77400       -0.00000        1.84100
O          0.23300       -1.58100       -0.70800
C          1.48500       -2.19700       -0.95600
H          1.43800       -3.26100       -0.70300
H          1.76000       -2.08600       -2.01000
H          2.21600       -1.70400       -0.31700
C         -0.84800       -2.17100       -1.41500
H         -0.93100       -3.23100       -1.15700
H         -1.74600       -1.63800       -1.10200
H         -0.69200       -2.07000       -2.49400
C         -0.84800        2.17100       -1.41500
H         -0.69200        2.07000       -2.49400
H         -1.74600        1.63800       -1.10200
H         -0.93000        3.23100       -1.15700
27
mol 9
C          0.66700        1.87100       -0.00000
H         -0.08800        2.66500       -0.00000
C          2.00500        2.54800        0.00000
H          2.86500        1.87500        0.00000
H          2.11000        3.20500       -0.87500
H          2.11000        3.20500        0.87500
C          1.22300       -1.55100        1.13900
C          2.08600       -0.51900        0.70900
C          0.70000       -2.19300       -0.00000
H          0.98900       -1.79700        2.16600
C          2.08600       -0.51900       -0.70900
H          2.64600        0.14600        1.34600
C          1.22300       -1.55100       -1.13900
H         -0.00200       -3.01200       -0.00000
H          2.64600        0.14600       -1.34600
H          0.98900       -1.79700       -2.16600
C         -2.02300        1.12700       -0.70700
C         -2.02300        1.12700        0.70700
C         -2.10700       -0.21800       -1.13900
H         -1.96900        1.99500       -1.34400
C         -2.10700       -0.21800        1.13900
H         -1.96900        1.99500        1.34400
C         -2.17900       -1.04200       -0.00000
H         -2.11100       -0.55600       -2.16600
H         -2.11100       -0.55600        2.16600
H         -2.23400       -2.12000       -0.00000
Ti        -0.05300        0.06600       -0.00000
27
mol 8
C          0.00000        2.17300       -0.71800
H         -0.90200        2.47100       -1.24300
H          0.90200        2.47100       -1.24300
C         -0.00000        2.17300        0.71800
H          0.90200        2.47100        1.24300
H         -0.90200        2.47100        1.24300
C          1.55300       -1.44800        0.70900
C          2.07200       -0.20800        1.14100
C          1.55300       -1.44800       -0.71000
H          1.24200       -2.26400        1.34400
C          2.38800        0.54900        0.00000
H          2.17900        0.11800        2.16500
C          2.07200       -0.20800       -1.14100
H          1.24200       -2.26300       -1.34500
H          2.75300        1.56400        0.00000
H          2.17900        0.11800       -2.16500
C         -2.38800        0.54900       -0.00000
C         -2.07200       -0.20800        1.14100
C         -2.07200       -0.20800       -1.14100
H         -2.75300        1.56400       -0.00000
C         -1.55300       -1.44800        0.70900
H         -2.17900        0.11800        2.16500
C         -1.55300       -1.44800       -0.70900
H         -2.17900        0.11800       -2.16500
H         -1.24200       -2.26300        1.34400
H         -1.24200       -2.26300       -1.34400
Ti        -0.00000        0.12100        0.00000
35
mol 7
C         -1.55700       -0.02200       -1.60300
H         -1.21400       -0.81000       -2.28500
H         -1.45500        0.91900       -2.15300
C          1.55700       -0.02500       -1.60300
H          1.45600        0.91700       -2.15300
H          1.21400       -0.81200       -2.28500
C         -3.01600       -0.25300       -1.24900
H         -3.39200        0.48400       -0.53200
H         -3.66900       -0.19900       -2.12800
H         -3.17800       -1.23600       -0.79700
C          3.01600       -0.25700       -1.24800
H          3.66900       -0.20400       -2.12800
H          3.39200        0.48000       -0.53200
H          3.17700       -1.24000       -0.79700
C         -0.00100       -1.33100        1.90700
C          1.13700       -1.66800        1.15500
C         -1.14000       -1.66600        1.15400
H         -0.00100       -0.85300        2.87400
C          0.70000       -2.25700       -0.05200
H          2.16400       -1.49400        1.44200
C         -0.70300       -2.25600       -0.05200
H         -2.16600       -1.49100        1.44000
H          1.33500       -2.63200       -0.83800
H         -1.33800       -2.63000       -0.83900
C          0.00200        2.42700       -0.44000
C          1.14000        2.10800        0.31900
C         -1.13800        2.10900        0.31900
H          0.00200        2.79500       -1.45400
C          0.70800        1.58500        1.55100
H          2.16500        2.22000        0.00200
C         -0.70700        1.58600        1.55100
H         -2.16200        2.22300        0.00100
H          1.34600        1.24200        2.35200
H         -1.34500        1.24400        2.35100
Ti         0.00000        0.02700       -0.08200
35
mol 6-S2
C         -0.09100       -1.29400       -1.58300
H          0.05100       -0.84800       -2.57700
C         -0.39800       -2.76300       -1.60200
H         -0.53900       -3.16700       -0.59300
H         -1.31400       -2.99700       -2.16500
H          0.40500       -3.35200       -2.06600
O         -0.16000       -0.86500        1.56500
O          0.33900        1.60500       -0.70700
C         -0.99200       -1.80300        2.15900
H         -0.91200       -1.75300        3.25400
H         -2.04800       -1.64100        1.89400
H         -0.73200       -2.82600        1.85600
C          0.61000        2.92000       -0.38700
H          1.62400        3.20900       -0.70000
H         -0.08800        3.60300       -0.89100
H          0.53500        3.11400        0.69400
Ti         0.03800       -0.12600       -0.13000
O         -2.11200        0.35300        0.03500
C         -2.40900        1.28200        1.06400
H         -1.85800        0.96500        1.94800
H         -2.09400        2.29000        0.77300
H         -3.48300        1.28000        1.27300
C         -2.79400        0.65300       -1.17300
H         -2.43900        1.60500       -1.58200
H         -2.55600       -0.14900       -1.86900
H         -3.87200        0.70400       -0.98600
O          2.21500       -0.31500        0.23100
C          3.05500       -0.09600       -0.88800
H          2.64100       -0.68600       -1.70300
H          3.05500        0.96300       -1.16700
H          4.07500       -0.42000       -0.65400
C          2.69200        0.31200        1.40800
H          2.72300        1.40100        1.28300
H          1.99900        0.04600        2.20600
H          3.69600       -0.05400        1.64700
26
mol 6-S
C         -1.41800       -0.96300        0.89100
H         -1.91500       -0.05100        1.30000
C         -1.99000       -2.25000        1.38000
H         -1.48100       -3.10300        0.92300
H         -1.89700       -2.36300        2.46900
H         -3.05900       -2.35000        1.15000
O          0.55200       -1.04600       -1.43500
O         -0.95400        1.64300       -0.69000
C          0.98600       -1.52800       -2.65700
H          0.78400       -0.81500       -3.46700
H          2.06600       -1.72000       -2.63900
H          0.48200       -2.47100       -2.90200
C         -1.97100        2.54300       -0.39500
H         -2.66100        2.14600        0.36300
H         -1.55700        3.48600       -0.01600
H         -2.55600        2.77200       -1.29300
Ti        -0.31200       -0.01000       -0.23200
O          1.29000        0.54500        1.04800
C          2.30900        1.31800        0.42600
H          1.81700        2.00400       -0.26300
H          2.85500        1.88700        1.18300
H          2.99800        0.66800       -0.12200
C          1.78500       -0.34000        2.04600
H          2.33100        0.23100        2.80300
H          0.91600       -0.83100        2.47700
H          2.44600       -1.08600        1.59400
17
mol 6
C          0.33300        1.67400        0.00000
H          1.44300        1.58000        0.00000
C         -0.16500        3.07700        0.00000
H         -1.25700        3.11000        0.00000
H          0.18200        3.63400        0.88000
H          0.18200        3.63400       -0.88000
O          1.50200       -1.17300       -0.00000
O         -1.72900       -0.60500        0.00000
C          2.89400       -1.17300       -0.00000
H          3.30100       -0.15300       -0.00000
H          3.27600       -1.69300        0.88600
H          3.27600       -1.69300       -0.88600
C         -2.90400       -1.34400       -0.00000
H         -3.50400       -1.10700       -0.88600
H         -2.70100       -2.42100       -0.00000
H         -3.50400       -1.10800        0.88600
Ti         0.00800       -0.13400       -0.00000
28
mol 5-Sb
Ti        -0.14700       -0.59300        0.40800
O         -1.92700       -0.41900        0.42400
O          0.94300       -1.30000       -0.82200
O         -0.11800        1.35400       -0.95300
C          1.13700        1.81800       -1.40700
H          1.74300        0.93900       -1.61700
H          1.62700        2.42600       -0.63800
H          1.01500        2.41500       -2.31700
C         -1.01500        2.40700       -0.66500
H         -1.20700        2.99800       -1.56700
H         -0.61100        3.06300        0.11500
H         -1.93800        1.95200       -0.31200
C          0.82900        0.60100        1.82800
H          0.65700        1.66600        1.62400
H          0.31400        0.37100        2.76900
C          2.31500        0.28700        1.93000
H          2.84100        0.51800        0.99900
H          2.81100        0.85100        2.73000
H          2.47900       -0.77500        2.13100
C          1.40800       -2.26900       -1.69900
H          0.78300       -3.16700       -1.66500
H          1.40800       -1.88800       -2.72800
H          2.43300       -2.55500       -1.43800
C         -3.23900       -0.84700        0.27400
H         -3.86700       -0.02900       -0.10000
H         -3.30900       -1.68100       -0.43400
H         -3.64400       -1.17800        1.23700
H         -0.08400       -1.93600        1.47000
28
mol 5-Sa
Ti        -0.16600        0.14900       -0.11100
O         -0.71400       -1.24900        0.87200
O          0.32000        1.78300        0.44900
O          1.97600       -0.57600       -0.03700
C          2.91700        0.27100       -0.67500
H          2.72000        1.28400       -0.33100
H          2.79400        0.22400       -1.76200
H          3.93300       -0.02900       -0.39800
C          2.15800       -1.93900       -0.38500
H          3.16600       -2.26100       -0.10300
H          2.00400       -2.07900       -1.45900
H          1.41400       -2.51000        0.16700
C         -2.00300        0.67400       -0.93300
H         -2.51900        1.04800       -0.02900
H         -1.86500        1.53700       -1.59400
C         -2.81100       -0.42300       -1.60200
H         -3.82000       -0.09600       -1.88300
H         -2.31100       -0.77000       -2.50900
H         -2.92300       -1.29300       -0.94900
C          0.09600        3.04400        0.98100
H          0.11500        3.01800        2.07700
H          0.86900        3.74300        0.64200
H         -0.87800        3.43200        0.66100
C         -1.49100       -1.90900        1.81100
H         -1.32000       -2.99000        1.75600
H         -1.25100       -1.57700        2.82800
H         -2.55700       -1.72500        1.63100
H          0.21400       -0.20300       -1.75500
19
mol 5
C         -1.08300       -1.57500       -0.51500
H         -0.72000       -2.53100       -0.10700
H         -0.90000       -1.59400       -1.59500
C         -2.55000       -1.34300       -0.18000
H         -2.92500       -0.43600       -0.65900
H         -3.18700       -2.17500       -0.50200
H         -2.71100       -1.22800        0.89800
O          1.76000       -0.47900        0.03700
O         -0.59600        1.41600        0.09000
C          3.07700       -0.38200       -0.39300
H          3.75600       -0.72400        0.39400
H          3.23200       -1.00500       -1.28000
H          3.33000        0.65400       -0.64600
C         -0.80800        2.72200       -0.33100
H         -1.78100        2.80400       -0.82600
H         -0.79700        3.40300        0.52700
H         -0.03100        3.03600       -1.03500
Ti         0.07700       -0.17200        0.46200
H         -0.09000       -0.44000        2.15100
35
mol 4-S2
Ti        -0.02000       -0.16100        0.37900
O         -0.25100        1.61900       -0.00800
O          0.16300       -1.73800       -0.56500
O          2.16100        0.16100       -0.29300
C          2.19600        0.43300       -1.68100
H          1.55900       -0.30400       -2.17000
H          3.22000        0.34100       -2.06000
H          1.81800        1.44000       -1.88900
C          2.97900        1.05300        0.43800
H          2.57200        2.06900        0.39600
H          3.99700        1.04600        0.03300
H          2.98700        0.71100        1.46900
C          0.75000       -0.37700        2.31400
H          1.41000       -1.23800        2.42700
H          1.13800        0.52100        2.79300
C         -0.68200       -0.58400        2.32000
H         -1.07200       -1.59600        2.42500
H         -1.30300        0.16400        2.81000
C          1.07800       -2.75000       -0.80500
H          2.11300       -2.40500       -0.67900
H          0.92100       -3.59100       -0.11700
H          0.97300       -3.13800       -1.82800
C         -0.50200        2.80700       -0.65600
H         -1.22800        3.41700       -0.10100
H          0.41200        3.41100       -0.76300
H         -0.90700        2.64900       -1.66700
O         -2.24700       -0.40100       -0.23100
C         -2.46700       -0.62500       -1.60800
H         -2.33500        0.30300       -2.18000
H         -1.73700       -1.36500       -1.92700
H         -3.48200       -1.00300       -1.77300
C         -3.18100        0.50500        0.31800
H         -4.19900        0.12500        0.17800
H         -2.96000        0.59200        1.37800
H         -3.09200        1.49000       -0.15300
26
mol 4-S
Ti        -0.32200        0.41900        0.08100
O          1.02600        1.48900       -0.47800
O         -1.55100       -0.32100       -1.02600
O          0.86600       -1.42900        0.22100
C          1.41100       -1.80700       -1.03400
H          0.66800       -1.56700       -1.79400
H          1.61200       -2.88300       -1.04500
H          2.33500       -1.25600       -1.23200
C          1.71600       -1.76800        1.30400
H          2.65400       -1.20700        1.24200
H          1.92800       -2.84200        1.28500
H          1.19100       -1.50300        2.21700
C         -0.57100        0.36000        2.16200
H         -1.09300       -0.51100        2.56100
H          0.28400        0.64800        2.77400
C         -1.36800        1.42200        1.56000
H         -2.44900        1.29900        1.51600
H         -1.06600        2.45500        1.72700
C         -2.64500       -1.12400       -1.30700
H         -2.40600       -2.18700       -1.16300
H         -3.49400       -0.88000       -0.65600
H         -2.96600       -0.98800       -2.34700
C          1.70100        2.34200       -1.33500
H          1.70900        3.36300       -0.93600
H          2.74400        2.02300       -1.46000
H          1.23500        2.36900       -2.32800
23
mol 4-N
C         -0.21000        0.00000        2.18400
H          0.26100        0.90800        2.55600
H          0.26100       -0.90800        2.55600
C         -1.61900        0.00000        1.90000
H         -2.19200       -0.91100        2.06300
H         -2.19200        0.91100        2.06300
O         -0.91300        1.61500       -0.65200
O         -0.91300       -1.61500       -0.65200
C         -1.25300        2.83200       -1.20700
H         -0.35600        3.42300       -1.43700
H         -1.81800        2.70100       -2.13900
H         -1.87200        3.41700       -0.51500
C         -1.25300       -2.83200       -1.20700
H         -1.87300       -3.41700       -0.51500
H         -1.81800       -2.70100       -2.13900
H         -0.35700       -3.42300       -1.43700
Ti        -0.58000        0.00000        0.07400
N          1.54800       -0.00000       -0.00600
C          2.69400       -0.00000       -0.09400
C          4.13500       -0.00000       -0.17500
H          4.47500       -0.88700       -0.71300
H          4.47500        0.88700       -0.71400
H          4.57500        0.00000        0.82500
25
mol 4-E
C         -0.69000       -0.00000        2.14700
H         -0.30000        0.90600        2.61500
H         -0.30000       -0.90600        2.61400
C         -2.09200       -0.00000        1.73800
H         -2.67300       -0.90800        1.89000
H         -2.67300        0.90800        1.89000
O         -1.13200        1.62600       -0.68600
O         -1.13300       -1.62600       -0.68600
C         -1.46200        2.83000       -1.27600
H         -0.56600        3.43900       -1.45000
H         -1.95900        2.67700       -2.24200
H         -2.14100        3.40600       -0.63300
C         -1.46300       -2.83000       -1.27600
H         -2.14100       -3.40500       -0.63300
H         -1.95900       -2.67700       -2.24200
H         -0.56600       -3.43900       -1.45000
Ti        -0.89400        0.00000        0.05000
C          2.11800       -0.00000        0.75400
H          1.84800       -0.00000        1.81300
O          1.30300       -0.00000       -0.14300
O          3.41200       -0.00000        0.56400
C          3.85300       -0.00000       -0.80100
H          4.93900       -0.00000       -0.75700
H          3.48500       -0.88900       -1.31400
H          3.48500        0.88900       -1.31400
17
mol 4
C         -0.00000        2.00300        0.73700
H          0.90800        2.32500        1.24300
H         -0.90800        2.32500        1.24300
C          0.00000        2.00300       -0.73700
H         -0.90800        2.32500       -1.24300
H          0.90800        2.32500       -1.24300
O          1.64300       -0.63700        0.00000
O         -1.64300       -0.63700       -0.00000
C          2.84500       -1.32600        0.00000
H          3.68800       -0.62500        0.00000
H          2.93000       -1.96300        0.88800
H          2.93000       -1.96300       -0.88700
C         -2.84500       -1.32600       -0.00000
H         -3.68800       -0.62500       -0.00000
H         -2.93000       -1.96300       -0.88800
H         -2.93000       -1.96300        0.88700
Ti         0.00000        0.08500       -0.00000
34
mol 3-S
Ti         0.25900        0.01800        0.08900
O          0.47200        1.80800        0.07600
O         -0.17300       -1.11100        1.42800
O         -2.10200        0.51200        0.09500
C         -3.00600       -0.57000        0.17500
H         -2.55200       -1.31400        0.82600
H         -3.18000       -1.00500       -0.81700
H         -3.96300       -0.23800        0.59400
C         -2.58600        1.56800       -0.70600
H         -3.51500        1.97000       -0.28700
H         -2.77500        1.22700       -1.73200
H         -1.81700        2.33700       -0.71700
C          2.30000       -0.44400        0.16200
H          2.59100       -0.06400        1.15600
H          2.40200       -1.53600        0.21200
C         -0.07900       -0.78000       -1.82700
H         -1.06200       -0.44400       -2.18400
H          0.66600       -0.30000       -2.47600
C          0.03400       -2.29700       -1.89300
H         -0.69700       -2.78200       -1.24000
H         -0.12500       -2.68900       -2.90500
H          1.02100       -2.63500       -1.56800
C          3.18700        0.15000       -0.91900
H          4.25400       -0.03200       -0.74200
H          2.95000       -0.27200       -1.89900
H          3.05000        1.23200       -0.99800
C          0.22800       -1.79400        2.56600
H         -0.05100       -1.24600        3.47400
H         -0.24600       -2.78200        2.60500
H          1.31600       -1.93900        2.57200
C          1.05700        2.94300        0.62000
H          1.11200        3.73900       -0.13100
H          0.47700        3.31600        1.47300
H          2.07600        2.73100        0.96600
31
mol 3-N
C          1.64800        0.58600       -1.62400
H          2.21800        1.48600       -1.35400
H          0.98200        0.88500       -2.44600
C          2.55500       -0.56200       -2.02300
H          3.23100       -0.29900       -2.84700
H          3.17700       -0.89100       -1.18600
H          1.97400       -1.43200       -2.34000
O          0.50000       -1.51500        0.08900
O         -0.39700        1.93200       -0.06000
C          0.09600       -2.82900        0.08600
H          0.45500       -3.35200        0.98300
H         -1.00100       -2.91800        0.06400
H          0.49200       -3.36000       -0.79000
C         -1.39300        2.87400       -0.16100
H         -2.39300        2.41400       -0.13100
H         -1.33500        3.59700        0.66400
H         -1.31200        3.43400       -1.10200
Ti         0.39800        0.29800        0.02400
N         -1.89700       -0.29700        0.03600
C         -3.01000       -0.56600        0.04100
C         -4.41500       -0.90500        0.04800
H         -4.53700       -1.98900        0.05800
H         -4.89200       -0.48300        0.93500
H         -4.89700       -0.49800       -0.84200
C          1.57600        0.67000        1.70900
H          1.79700        1.74300        1.72800
H          0.87900        0.47300        2.54000
C          2.83200       -0.17200        1.83400
H          3.37600        0.02100        2.76700
H          2.60000       -1.23900        1.79700
H          3.52800        0.03100        1.01500
33
mol 3-E
Ti         0.81300        0.10100        0.02600
O          0.80800        1.88700        0.07400
O          0.30500       -1.03100        1.35600
C          2.85000       -0.33900        0.14400
H          3.10300       -0.14500        1.19800
H          2.95900       -1.42100       -0.01000
C          0.46800       -0.65900       -1.89800
H         -0.27800       -0.01100       -2.37400
H          1.40700       -0.52700       -2.45100
C          0.02800       -2.11600       -1.91000
H         -0.91200       -2.25700       -1.36600
H         -0.12900       -2.50500       -2.92300
H          0.76900       -2.76300       -1.42900
C          3.75900        0.45400       -0.78100
H          4.82000        0.22000       -0.63400
H          3.53100        0.25500       -1.83200
H          3.63600        1.52900       -0.62600
C          0.77800       -1.84700        2.37600
H          0.50700       -1.44200        3.35800
H          0.34600       -2.85200        2.29200
H          1.87000       -1.94500        2.33700
C          0.36300        3.12100        0.51900
H          0.73400        3.91600       -0.13800
H         -0.73300        3.16000        0.51900
H          0.71600        3.32700        1.53700
O         -1.67600        0.40000       -0.10300
C         -2.41300       -0.38800        0.43800
H         -2.06000       -1.18600        1.10000
O         -3.72300       -0.39700        0.31100
C         -4.27100        0.60800       -0.54900
H         -5.34600        0.44300       -0.54800
H         -4.03400        1.60200       -0.16900
H         -3.86600        0.50500       -1.55600
25
mol 3
C         -1.68800        0.01600       -1.45300
H         -1.62200       -0.86700       -2.10400
H         -1.60900        0.90200       -2.09800
C         -2.98800        0.02300       -0.66100
H         -3.05500        0.90200       -0.01300
H         -3.87500        0.03100       -1.30600
H         -3.06700       -0.85900       -0.01900
O          0.01500        1.53000        0.66200
O         -0.01500       -1.53000        0.66200
C          0.02800        2.51800        1.63500
H         -0.02000        3.50800        1.16800
H         -0.83000        2.41300        2.30800
H          0.94500        2.46300        2.23200
C         -0.02900       -2.51800        1.63500
H          0.02100       -3.50800        1.16800
H          0.82900       -2.41200        2.30900
H         -0.94600       -2.46400        2.23100
Ti         0.00000       -0.00000       -0.23600
H          3.05500       -0.90200       -0.01200
C          2.98800       -0.02300       -0.66000
H          3.87500       -0.03100       -1.30500
H          3.06700        0.85900       -0.01800
C          1.68800       -0.01600       -1.45300
H          1.62200        0.86700       -2.10300
H          1.61000       -0.90200       -2.09800
