C48H48CuN8-1

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Copper(II) 2,9,16,23-tetra-tert-butyl phthalocyanine

Experimental GED rh1 structure <bib id="PimenovSC2015" />.
Conformer 1:
<jmol> 

<jmolApplet>
 <inlineContents>

105 GED1rh1 Cu 0.000000000 0.000000000 1.000000000 N 1.965600000 0.000000000 1.000000000 N -1.965600000 0.000000000 1.000000000 N 0.000000000 -1.965600000 1.000000000 N 0.000000000 1.965600000 1.000000000 C 2.762500000 1.116000000 1.000000000 C 2.762000000 -1.115400000 1.000000000 C 1.116000000 -2.762500000 1.000000000 C -1.115400000 -2.762000000 1.000000000 C -2.762500000 -1.116000000 1.000000000 C -2.762000000 1.115400000 1.000000000 C -1.116000000 2.762500000 1.000000000 C 1.115400000 2.762000000 1.000000000 N 2.385900000 -2.385500000 1.000000000 N -2.385500000 -2.385900000 1.000000000 N -2.385900000 2.385500000 1.000000000 N 2.385500000 2.385900000 1.000000000 C 4.162100000 0.723900000 1.000000000 C 4.153100000 -0.684600000 1.000000000 C 5.365200000 1.429800000 1.000000000 C 5.346600000 -1.405700000 1.000000000 C 6.589600000 0.756100000 1.000000000 C 6.537800000 -0.659300000 1.000000000 C 0.723900000 -4.162100000 1.000000000 C -0.684600000 -4.153100000 1.000000000 C 1.429800000 -5.365200000 1.000000000 C -1.405700000 -5.346600000 1.000000000 C 0.756100000 -6.589600000 1.000000000 C -0.659300000 -6.537800000 1.000000000 C -4.162100000 -0.723900000 1.000000000 C -4.153100000 0.684600000 1.000000000 C -5.365200000 -1.429800000 1.000000000 C -5.346600000 1.405700000 1.000000000 C -6.589600000 -0.756100000 1.000000000 C -6.537800000 0.659300000 1.000000000 C -0.723900000 4.162100000 1.000000000 C 0.684600000 4.153100000 1.000000000 C -1.429800000 5.365200000 1.000000000 C 1.405700000 5.346600000 1.000000000 C -0.756100000 6.589600000 1.000000000 C 0.659300000 6.537800000 1.000000000 C 7.893200000 -1.393800000 1.000000000 C 9.120500000 -0.462200000 1.000000000 C 8.013900000 -2.339700000 -0.219200000 C 8.013900000 -2.339700000 2.219200000 C 1.393800000 7.893200000 1.000000000 C 0.462200000 9.120500000 1.000000000 C 2.339700000 8.013900000 -0.219200000 C 2.339700000 8.013900000 2.219200000 C -7.893200000 1.393800000 1.000000000 C -9.120500000 0.462200000 1.000000000 C -8.013900000 2.339700000 -0.219200000 C -8.013900000 2.339700000 2.219200000 C -1.393800000 -7.893200000 1.000000000 C -0.462200000 -9.120500000 1.000000000 C -2.339700000 -8.013900000 -0.219200000 C -2.339700000 -8.013900000 2.219200000 H 10.070000000 -1.010500000 1.000000000 H 9.093900000 0.149900000 1.909300000 H 9.093900000 0.149900000 0.090700000 H 8.969100000 -2.876100000 -0.264700000 H 7.889100000 -1.786900000 -1.157800000 H 7.214100000 -3.087500000 -0.161100000 H 8.969100000 -2.876100000 2.264700000 H 7.214100000 -3.087500000 2.161100000 H 7.889100000 -1.786900000 3.157800000 H 1.010500000 10.070000000 1.000000000 H -0.149900000 9.093900000 1.909300000 H -0.149900000 9.093900000 0.090700000 H 2.876100000 8.969100000 -0.264700000 H 1.786900000 7.889100000 -1.157800000 H 3.087500000 7.214100000 -0.161100000 H 2.876100000 8.969100000 2.264700000 H 3.087500000 7.214100000 2.161100000 H 1.786900000 7.889100000 3.157800000 H -10.070000000 1.010500000 1.000000000 H -9.093900000 -0.149900000 1.909300000 H -9.093900000 -0.149900000 0.090700000 H -8.969100000 2.876100000 -0.264700000 H -7.889100000 1.786900000 -1.157800000 H -7.214100000 3.087500000 -0.161100000 H -8.969100000 2.876100000 2.264700000 H -7.214100000 3.087500000 2.161100000 H -7.889100000 1.786900000 3.157800000 H -1.010500000 -10.070000000 1.000000000 H 0.149900000 -9.093900000 1.909300000 H 0.149900000 -9.093900000 0.090700000 H -2.876100000 -8.969100000 -0.264700000 H -1.786900000 -7.889100000 -1.157800000 H -3.087500000 -7.214100000 -0.161100000 H -2.876100000 -8.969100000 2.264700000 H -3.087500000 -7.214100000 2.161100000 H -1.786900000 -7.889100000 3.157800000 H 5.416900000 2.514800000 1.000000000 H 7.546900000 1.266000000 1.000000000 H 5.384400000 -2.491200000 1.000000000 H 2.514800000 -5.416900000 1.000000000 H 1.266000000 -7.546900000 1.000000000 H -2.491200000 -5.384400000 1.000000000 H -5.416900000 -2.514800000 1.000000000 H -7.546900000 -1.266000000 1.000000000 H -5.384400000 2.491200000 1.000000000 H -2.514800000 5.416900000 1.000000000 H -1.266000000 7.546900000 1.000000000 H 2.491200000 5.384400000 1.000000000 

 </inlineContents>
</jmolApplet>

</jmol> Conformer 2:
<jmol> 

<jmolApplet>
 <inlineContents>

105 GED2rh1 Cu 0.000000000 0.000000000 1.000000000 N 1.964200000 0.000000000 1.000000000 N -1.964200000 0.000000000 1.000000000 N 0.000000000 -1.964200000 1.000000000 N 0.000000000 1.964200000 1.000000000 C 2.765100000 1.119600000 1.000000000 C 2.764800000 -1.119300000 1.000000000 C 1.119600000 -2.765100000 1.000000000 C -1.119300000 -2.764800000 1.000000000 C -2.765100000 -1.119600000 1.000000000 C -2.764800000 1.119300000 1.000000000 C -1.119600000 2.765100000 1.000000000 C 1.119300000 2.764800000 1.000000000 N 2.378900000 -2.378800000 1.000000000 N -2.378800000 -2.378900000 1.000000000 N -2.378900000 2.378800000 1.000000000 N 2.378800000 2.378900000 1.000000000 C 4.159600000 0.722200000 1.000000000 C 4.149800000 -0.682400000 1.000000000 C 5.366600000 1.426700000 1.000000000 C 5.347600000 -1.404100000 1.000000000 C 6.583100000 0.750800000 1.000000000 C 6.539000000 -0.669000000 1.000000000 C 0.722200000 -4.159600000 1.000000000 C -0.682400000 -4.149800000 1.000000000 C 1.426700000 -5.366600000 1.000000000 C -1.404100000 -5.347600000 1.000000000 C 0.750800000 -6.583100000 1.000000000 C -0.669000000 -6.539000000 1.000000000 C -4.159600000 -0.722200000 1.000000000 C -4.149800000 0.682400000 1.000000000 C -5.366600000 -1.426700000 1.000000000 C -5.347600000 1.404100000 1.000000000 C -6.583100000 -0.750800000 1.000000000 C -6.539000000 0.669000000 1.000000000 C -0.722200000 4.159600000 1.000000000 C 0.682400000 4.149800000 1.000000000 C -1.426700000 5.366600000 1.000000000 C 1.404100000 5.347600000 1.000000000 C -0.750800000 6.583100000 1.000000000 C 0.669000000 6.539000000 1.000000000 C 7.924900000 -1.340800000 1.000000000 C 7.837900000 -2.879100000 1.000000000 C 8.717200000 -0.909000000 2.258000000 C 8.717200000 -0.909000000 -0.258000000 C 1.340800000 7.924900000 1.000000000 C 2.879100000 7.837900000 1.000000000 C 0.909000000 8.717200000 2.258000000 C 0.909000000 8.717200000 -0.258000000 C -7.924900000 1.340800000 1.000000000 C -7.837900000 2.879100000 1.000000000 C -8.717200000 0.909000000 2.258000000 C -8.717200000 0.909000000 -0.258000000 C -1.340800000 -7.924900000 1.000000000 C -2.879100000 -7.837900000 1.000000000 C -0.909000000 -8.717200000 2.258000000 C -0.909000000 -8.717200000 -0.258000000 H 8.834900000 -3.330300000 1.000000000 H 7.326400000 -3.212700000 0.092000000 H 7.326400000 -3.212700000 1.908000000 H 9.705700000 -1.376700000 2.296700000 H 8.178100000 -1.178600000 3.171300000 H 8.862700000 0.175400000 2.239500000 H 9.705700000 -1.376700000 -0.296700000 H 8.862700000 0.175400000 -0.239500000 H 8.178100000 -1.178600000 -1.171300000 H 3.330300000 8.834900000 1.000000000 H 3.212700000 7.326400000 0.092000000 H 3.212700000 7.326400000 1.908000000 H 1.376700000 9.705700000 2.296700000 H 1.178600000 8.178100000 3.171300000 H -0.175400000 8.862700000 2.239500000 H 1.376700000 9.705700000 -0.296700000 H -0.175400000 8.862700000 -0.239500000 H 1.178600000 8.178100000 -1.171300000 H -8.834900000 3.330300000 1.000000000 H -7.326400000 3.212700000 0.092000000 H -7.326400000 3.212700000 1.908000000 H -9.705700000 1.376700000 2.296700000 H -8.178100000 1.178600000 3.171300000 H -8.862700000 -0.175400000 2.239500000 H -9.705700000 1.376700000 -0.296700000 H -8.862700000 -0.175400000 -0.239500000 H -8.178100000 1.178600000 -1.171300000 H -3.330300000 -8.834900000 1.000000000 H -3.212700000 -7.326400000 0.092000000 H -3.212700000 -7.326400000 1.908000000 H -1.376700000 -9.705700000 2.296700000 H -1.178600000 -8.178100000 3.171300000 H 0.175400000 -8.862700000 2.239500000 H -1.376700000 -9.705700000 -0.296700000 H 0.175400000 -8.862700000 -0.239500000 H -1.178600000 -8.178100000 -1.171300000 H 5.442700000 2.508500000 1.000000000 H 7.552200000 1.237000000 1.000000000 H 5.408600000 -2.486900000 1.000000000 H 2.508500000 -5.442700000 1.000000000 H 1.237000000 -7.552200000 1.000000000 H -2.486900000 -5.408600000 1.000000000 H -5.442700000 -2.508500000 1.000000000 H -7.552200000 -1.237000000 1.000000000 H -5.408600000 2.486900000 1.000000000 H -2.508500000 5.442700000 1.000000000 H -1.237000000 7.552200000 1.000000000 H 2.486900000 5.408600000 1.000000000 

 </inlineContents>
</jmolApplet>

</jmol> Conformer 2-1:
<jmol> 

<jmolApplet>
 <inlineContents>

105 GED2-1rh1 Cu 0.000000000 0.000000000 1.000000000 N 1.963500000 0.000000000 1.000000000 N -1.963500000 0.000000000 1.000000000 N 0.000000000 -1.963500000 1.000000000 N 0.000000000 1.963500000 1.000000000 C 2.765700000 1.121400000 1.000000000 C 2.765500000 -1.121100000 1.000000000 C 1.121400000 -2.765700000 1.000000000 C -1.121100000 -2.765500000 1.000000000 C -2.765700000 -1.121400000 1.000000000 C -2.765500000 1.121100000 1.000000000 C -1.121400000 2.765700000 1.000000000 C 1.121100000 2.765500000 1.000000000 N 2.382100000 -2.381900000 1.000000000 N -2.381900000 -2.382100000 1.000000000 N -2.382100000 2.381900000 1.000000000 N 2.381900000 2.382100000 1.000000000 C 4.157800000 0.730800000 1.000000000 C 4.142900000 -0.674300000 1.000000000 C 5.368500000 1.430000000 1.000000000 C 5.339300000 -1.399500000 1.000000000 C 6.581800000 0.746900000 1.000000000 C 6.536900000 -0.673400000 1.000000000 C 0.730800000 -4.157800000 1.000000000 C -0.674300000 -4.142900000 1.000000000 C 1.430000000 -5.368500000 1.000000000 C -1.399500000 -5.339300000 1.000000000 C 0.746900000 -6.581800000 1.000000000 C -0.673400000 -6.536900000 1.000000000 C -4.157800000 -0.730800000 1.000000000 C -4.142900000 0.674300000 1.000000000 C -5.368500000 -1.430000000 1.000000000 C -5.339300000 1.399500000 1.000000000 C -6.581800000 -0.746900000 1.000000000 C -6.536900000 0.673400000 1.000000000 C -0.730800000 4.157800000 1.000000000 C 0.674300000 4.142900000 1.000000000 C -1.430000000 5.368500000 1.000000000 C 1.399500000 5.339300000 1.000000000 C -0.746900000 6.581800000 1.000000000 C 0.673400000 6.536900000 1.000000000 C 7.919100000 -1.356700000 1.000000000 C 9.071700000 -0.331500000 1.000000000 C 8.057200000 -2.228900000 -0.273800000 C 8.057200000 -2.228900000 2.273800000 C 1.356700000 7.919100000 1.000000000 C 2.895100000 7.804400000 1.000000000 C 0.937000000 8.695900000 2.273800000 C 0.937000000 8.695900000 -0.273800000 C -7.919100000 1.356700000 1.000000000 C -7.804400000 2.895100000 1.000000000 C -8.695900000 0.937000000 2.273800000 C -8.695900000 0.937000000 -0.273800000 C -1.356700000 -7.919100000 1.000000000 C -2.895100000 -7.804400000 1.000000000 C -0.937000000 -8.695900000 2.273800000 C -0.937000000 -8.695900000 -0.273800000 H 10.054100000 -0.813400000 1.000000000 H 8.998600000 0.265100000 1.914200000 H 8.998600000 0.265100000 0.085800000 H 9.024500000 -2.735800000 -0.340700000 H 7.927300000 -1.625100000 -1.177000000 H 7.279600000 -2.998100000 -0.247400000 H 9.024500000 -2.735800000 2.340700000 H 7.279600000 -2.998100000 2.247400000 H 7.927300000 -1.625100000 3.177000000 H 3.383000000 8.783600000 1.000000000 H 3.199200000 7.285800000 0.085800000 H 3.199200000 7.285800000 1.914200000 H 1.397800000 9.686000000 2.340700000 H 1.200300000 8.137300000 3.177000000 H -0.147900000 8.835000000 2.247400000 H 1.397800000 9.686000000 -0.340700000 H -0.147900000 8.835000000 -0.247400000 H 1.200300000 8.137300000 -1.177000000 H -8.783600000 3.383000000 1.000000000 H -7.285800000 3.199200000 0.085800000 H -7.285800000 3.199200000 1.914200000 H -9.686000000 1.397800000 2.340700000 H -8.137300000 1.200300000 3.177000000 H -8.835000000 -0.147900000 2.247400000 H -9.686000000 1.397800000 -0.340700000 H -8.835000000 -0.147900000 -0.247400000 H -8.137300000 1.200300000 -1.177000000 H -3.383000000 -8.783600000 1.000000000 H -3.199200000 -7.285800000 0.085800000 H -3.199200000 -7.285800000 1.914200000 H -1.397800000 -9.686000000 2.340700000 H -1.200300000 -8.137300000 3.177000000 H 0.147900000 -8.835000000 2.247400000 H -1.397800000 -9.686000000 -0.340700000 H 0.147900000 -8.835000000 -0.247400000 H -1.200300000 -8.137300000 -1.177000000 H 5.422400000 2.513000000 1.000000000 H 7.541000000 1.251900000 1.000000000 H 5.370200000 -2.483400000 1.000000000 H 2.513000000 -5.422400000 1.000000000 H 1.251900000 -7.541000000 1.000000000 H -2.483400000 -5.370200000 1.000000000 H -5.422400000 -2.513000000 1.000000000 H -7.541000000 -1.251900000 1.000000000 H -5.370200000 2.483400000 1.000000000 H -2.513000000 5.422400000 1.000000000 H -1.251900000 7.541000000 1.000000000 H 2.483400000 5.370200000 1.000000000 

 </inlineContents>
</jmolApplet>

</jmol>

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