Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536802019281/wn6120sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536802019281/wn6120Isup2.hkl |
CCDC reference: 200742
Key indicators
- Single-crystal X-ray study
- T = 113 K
- Mean (C-C) = 0.002 Å
- R factor = 0.026
- wR factor = 0.089
- Data-to-parameter ratio = 16.2
checkCIF results
No syntax errors found ADDSYM reports no extra symmetry
Alert Level B:
PLAT_733 Alert B Torsion Calc -56.13(8), Rep -56.1(4) .... 5.00 su-Ratio C36 -CO2 -CO1 -C2 1.555 1.555 1.555 1.555 PLAT_733 Alert B Torsion Calc 89.36(8), Rep 89.4(4) .... 5.00 su-Ratio C36 -CO2 -CO1 -C35 1.555 1.555 1.555 1.555 PLAT_733 Alert B Torsion Calc -42.30(11), Rep -42.2(5) .... 4.55 su-Ratio C36 -CO2 -CO1 -C33 1.555 1.555 1.555 1.555 PLAT_733 Alert B Torsion Calc -163.42(8), Rep -163.4(4) .... 5.00 su-Ratio C36 -CO2 -CO1 -C34 1.555 1.555 1.555 1.555 PLAT_733 Alert B Torsion Calc 177.44(4), Rep 177.5(2) .... 5.00 su-Ratio C36 -CO2 -C1 -CO1 1.555 1.555 1.555 1.555 PLAT_733 Alert B Torsion Calc 161.30(4), Rep 161.3(2) .... 5.00 su-Ratio C33 -CO1 -C1 -CO2 1.555 1.555 1.555 1.555
Alert Level C:
PLAT_371 Alert C Long C(sp2)-C(sp1) Bond C(16) - C(17) = 1.44 Ang. PLAT_371 Alert C Long C(sp2)-C(sp1) Bond C(18) - C(19) = 1.43 Ang. PLAT_703 Alert C Torsion Calc 177.44(4), Rep 177.5(2), Dev. 1.50 Sigma C36 -CO2 -C1 -CO1 1.555 1.555 1.555 1.555 PLAT_703 Alert C Torsion Calc 77.43(6), Rep 77.5(2), Dev. 1.17 Sigma C37 -CO2 -C1 -CO1 1.555 1.555 1.555 1.555 PLAT_703 Alert C Torsion Calc -172.86(5), Rep -172.8(2), Dev. 1.20 Sigma C33 -CO1 -C2 -CO2 1.555 1.555 1.555 1.555 PLAT_710 Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 26 CO1 -CO2 -C36 -O4 -61.60 0.40 1.555 1.555 1.555 1.555 PLAT_710 Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 27 C38 -CO2 -C36 -O4 155.00 0.40 1.555 1.555 1.555 1.555 PLAT_710 Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 28 C2 -CO2 -C36 -O4 -104.50 0.40 1.555 1.555 1.555 1.555 PLAT_710 Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 29 C37 -CO2 -C36 -O4 46.80 0.40 1.555 1.555 1.555 1.555 PLAT_710 Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 30 C1 -CO2 -C36 -O4 -65.40 0.40 1.555 1.555 1.555 1.555 PLAT_710 Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 31 CO1 -CO2 -C38 -O6 -52.50 0.30 1.555 1.555 1.555 1.555 PLAT_710 Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 32 C36 -CO2 -C38 -O6 108.70 0.30 1.555 1.555 1.555 1.555 PLAT_710 Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 33 C2 -CO2 -C38 -O6 -0.70 0.30 1.555 1.555 1.555 1.555 PLAT_710 Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 34 C37 -CO2 -C38 -O6 -150.10 0.30 1.555 1.555 1.555 1.555 PLAT_710 Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 35 C1 -CO2 -C38 -O6 -5.00 0.30 1.555 1.555 1.555 1.555 PLAT_710 Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 51 CO1 -CO2 -C37 -O5 -9.80 0.50 1.555 1.555 1.555 1.555 PLAT_710 Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 52 C36 -CO2 -C37 -O5 -159.70 0.50 1.555 1.555 1.555 1.555 PLAT_710 Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 53 C38 -CO2 -C37 -O5 94.50 0.50 1.555 1.555 1.555 1.555 PLAT_710 Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 54 C2 -CO2 -C37 -O5 -28.80 0.60 1.555 1.555 1.555 1.555 PLAT_710 Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 55 C1 -CO2 -C37 -O5 -60.00 0.50 1.555 1.555 1.555 1.555 PLAT_710 Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 86 CO2 -CO1 -C35 -O3 -31.30 0.40 1.555 1.555 1.555 1.555 PLAT_710 Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 87 C2 -CO1 -C35 -O3 10.30 0.40 1.555 1.555 1.555 1.555 PLAT_710 Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 88 C33 -CO1 -C35 -O3 125.60 0.40 1.555 1.555 1.555 1.555 PLAT_710 Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 89 C1 -CO1 -C35 -O3 21.10 0.40 1.555 1.555 1.555 1.555 PLAT_710 Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 90 C34 -CO1 -C35 -O3 -130.10 0.40 1.555 1.555 1.555 1.555 PLAT_710 Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 91 CO2 -CO1 -C33 -O1 -23.80 0.70 1.555 1.555 1.555 1.555 PLAT_710 Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 92 C2 -CO1 -C33 -O1 -12.80 0.70 1.555 1.555 1.555 1.555 PLAT_710 Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 93 C35 -CO1 -C33 -O1 -155.00 0.70 1.555 1.555 1.555 1.555 PLAT_710 Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 94 C1 -CO1 -C33 -O1 -53.00 0.70 1.555 1.555 1.555 1.555 PLAT_710 Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 95 C34 -CO1 -C33 -O1 96.20 0.70 1.555 1.555 1.555 1.555 PLAT_710 Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 111 CO2 -CO1 -C34 -O2 7.80 0.60 1.555 1.555 1.555 1.555 PLAT_710 Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 112 C2 -CO1 -C34 -O2 -44.10 0.60 1.555 1.555 1.555 1.555 PLAT_710 Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 113 C35 -CO1 -C34 -O2 109.30 0.60 1.555 1.555 1.555 1.555 PLAT_710 Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 114 C33 -CO1 -C34 -O2 -145.60 0.60 1.555 1.555 1.555 1.555 PLAT_710 Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 115 C1 -CO1 -C34 -O2 -19.90 0.60 1.555 1.555 1.555 1.555 PLAT_710 Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 164 C24 -C19 -C18 -C17 51.20 0.50 1.555 1.555 1.555 1.555 PLAT_710 Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 165 C20 -C19 -C18 -C17 -129.40 0.50 1.555 1.555 1.555 1.555 PLAT_710 Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 168 C11 -C16 -C17 -C18 -5.90 0.70 1.555 1.555 1.555 1.555 PLAT_710 Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 169 C15 -C16 -C17 -C18 173.00 0.70 1.555 1.555 1.555 1.555 PLAT_710 Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 177 C16 -C17 -C18 -C19 -13.80 1.00 1.555 1.555 1.555 1.555 PLAT_732 Alert C Angle Calc 117.94(17), Rep 117.94(8) .... 2.12 su-Ratio C5 -C6 -H3 1.555 1.555 1.555 PLAT_732 Alert C Angle Calc 121.91(17), Rep 121.88(8) .... 2.12 su-Ratio C7 -C6 -H3 1.555 1.555 1.555 PLAT_732 Alert C Angle Calc 106.75(16), Rep 106.76(7) .... 2.29 su-Ratio CL2 -C39 -H21 1.555 1.555 1.555 PLAT_732 Alert C Angle Calc 105.0(2), Rep 105.03(7) .... 2.86 su-Ratio CL1 -C39 -H21 1.555 1.555 1.555 PLAT_732 Alert C Angle Calc 106.48(19), Rep 106.45(7) .... 2.71 su-Ratio CL2 -C39 -H22 1.555 1.555 1.555 PLAT_733 Alert C Torsion Calc -4.82(8), Rep -4.8(3) .... 3.75 su-Ratio C36 -CO2 -CO1 -C1 1.555 1.555 1.555 1.555 PLAT_733 Alert C Torsion Calc 87.40(6), Rep 87.4(2) .... 3.33 su-Ratio C38 -CO2 -CO1 -C2 1.555 1.555 1.555 1.555 PLAT_733 Alert C Torsion Calc -127.10(6), Rep -127.1(2) .... 3.33 su-Ratio C38 -CO2 -CO1 -C35 1.555 1.555 1.555 1.555 PLAT_733 Alert C Torsion Calc 138.72(6), Rep 138.7(2) .... 3.33 su-Ratio C38 -CO2 -CO1 -C1 1.555 1.555 1.555 1.555 PLAT_733 Alert C Torsion Calc -19.88(6), Rep -19.9(2) .... 3.33 su-Ratio C38 -CO2 -CO1 -C34 1.555 1.555 1.555 1.555 PLAT_733 Alert C Torsion Calc -165.43(7), Rep -165.4(2) .... 2.86 su-Ratio C37 -CO2 -CO1 -C2 1.555 1.555 1.555 1.555 PLAT_733 Alert C Torsion Calc -19.94(6), Rep -19.9(2) .... 3.33 su-Ratio C37 -CO2 -CO1 -C35 1.555 1.555 1.555 1.555 PLAT_733 Alert C Torsion Calc -114.12(6), Rep -114.1(2) .... 3.33 su-Ratio C37 -CO2 -CO1 -C1 1.555 1.555 1.555 1.555 PLAT_733 Alert C Torsion Calc 87.28(6), Rep 87.3(2) .... 3.33 su-Ratio C37 -CO2 -CO1 -C34 1.555 1.555 1.555 1.555 PLAT_733 Alert C Torsion Calc -37.48(9), Rep -37.5(2) .... 2.22 su-Ratio C1 -CO2 -CO1 -C33 1.555 1.555 1.555 1.555 PLAT_733 Alert C Torsion Calc 152.67(5), Rep 152.7(2) .... 4.00 su-Ratio C36 -CO2 -C2 -CO1 1.555 1.555 1.555 1.555 PLAT_733 Alert C Torsion Calc 78.93(9), Rep 79.0(2) .... 2.22 su-Ratio C36 -CO2 -C2 -C1 1.555 1.555 1.555 1.555 PLAT_733 Alert C Torsion Calc -71.76(14), Rep -71.8(3) .... 2.14 su-Ratio C36 -CO2 -C2 -C3 1.555 1.555 1.555 1.555 PLAT_733 Alert C Torsion Calc -175.31(9), Rep -175.3(2) .... 2.22 su-Ratio C38 -CO2 -C2 -C1 1.555 1.555 1.555 1.555 PLAT_733 Alert C Torsion Calc 34.01(14), Rep 34.0(3) .... 2.14 su-Ratio C38 -CO2 -C2 -C3 1.555 1.555 1.555 1.555 PLAT_733 Alert C Torsion Calc 24.45(11), Rep 24.5(3) .... 2.73 su-Ratio C37 -CO2 -C2 -CO1 1.555 1.555 1.555 1.555 PLAT_733 Alert C Torsion Calc -49.30(13), Rep -49.3(3) .... 2.31 su-Ratio C37 -CO2 -C2 -C1 1.555 1.555 1.555 1.555 PLAT_733 Alert C Torsion Calc 160.02(12), Rep 160.0(3) .... 2.50 su-Ratio C37 -CO2 -C2 -C3 1.555 1.555 1.555 1.555 PLAT_733 Alert C Torsion Calc -135.55(13), Rep -135.6(3) .... 2.31 su-Ratio CO1 -CO2 -C1 -C32 1.555 1.555 1.555 1.555 PLAT_733 Alert C Torsion Calc -109.52(8), Rep -109.5(2) .... 2.50 su-Ratio C36 -CO2 -C1 -C2 1.555 1.555 1.555 1.555 PLAT_733 Alert C Torsion Calc 41.89(13), Rep 41.9(3) .... 2.31 su-Ratio C36 -CO2 -C1 -C32 1.555 1.555 1.555 1.555 PLAT_733 Alert C Torsion Calc -66.38(8), Rep -66.4(3) .... 3.75 su-Ratio C38 -CO2 -C1 -CO1 1.555 1.555 1.555 1.555 PLAT_733 Alert C Torsion Calc 6.66(12), Rep 6.7(3) .... 2.50 su-Ratio C38 -CO2 -C1 -C2 1.555 1.555 1.555 1.555 PLAT_733 Alert C Torsion Calc 77.43(6), Rep 77.5(2) .... 3.33 su-Ratio C37 -CO2 -C1 -CO1 1.555 1.555 1.555 1.555 PLAT_733 Alert C Torsion Calc 150.47(8), Rep 150.5(2) .... 2.50 su-Ratio C37 -CO2 -C1 -C2 1.555 1.555 1.555 1.555 PLAT_733 Alert C Torsion Calc -58.12(14), Rep -58.1(3) .... 2.14 su-Ratio C37 -CO2 -C1 -C32 1.555 1.555 1.555 1.555 PLAT_733 Alert C Torsion Calc -56.35(9), Rep -56.4(3) .... 3.33 su-Ratio C35 -CO1 -C2 -CO2 1.555 1.555 1.555 1.555 PLAT_733 Alert C Torsion Calc 16.71(13), Rep 16.7(3) .... 2.31 su-Ratio C35 -CO1 -C2 -C1 1.555 1.555 1.555 1.555 PLAT_733 Alert C Torsion Calc -172.86(5), Rep -172.8(2) .... 4.00 su-Ratio C33 -CO1 -C2 -CO2 1.555 1.555 1.555 1.555 PLAT_733 Alert C Torsion Calc -99.81(9), Rep -99.8(2) .... 2.22 su-Ratio C33 -CO1 -C2 -C1 1.555 1.555 1.555 1.555 PLAT_733 Alert C Torsion Calc 52.52(14), Rep 52.5(3) .... 2.14 su-Ratio C33 -CO1 -C2 -C3 1.555 1.555 1.555 1.555 PLAT_733 Alert C Torsion Calc 83.75(5), Rep 83.7(2) .... 4.00 su-Ratio C34 -CO1 -C2 -CO2 1.555 1.555 1.555 1.555 PLAT_733 Alert C Torsion Calc 156.80(8), Rep 156.8(2) .... 2.50 su-Ratio C34 -CO1 -C2 -C1 1.555 1.555 1.555 1.555 PLAT_733 Alert C Torsion Calc -50.87(14), Rep -50.9(3) .... 2.14 su-Ratio C34 -CO1 -C2 -C3 1.555 1.555 1.555 1.555 PLAT_733 Alert C Torsion Calc 135.94(13), Rep 136.0(3) .... 2.31 su-Ratio CO2 -CO1 -C1 -C32 1.555 1.555 1.555 1.555 PLAT_733 Alert C Torsion Calc -94.86(5), Rep -94.9(2) .... 4.00 su-Ratio C35 -CO1 -C1 -CO2 1.555 1.555 1.555 1.555 PLAT_733 Alert C Torsion Calc -168.73(8), Rep -168.7(2) .... 2.50 su-Ratio C35 -CO1 -C1 -C2 1.555 1.555 1.555 1.555 PLAT_733 Alert C Torsion Calc 41.08(13), Rep 41.1(3) .... 2.31 su-Ratio C35 -CO1 -C1 -C32 1.555 1.555 1.555 1.555 PLAT_733 Alert C Torsion Calc 87.44(9), Rep 87.5(2) .... 2.22 su-Ratio C33 -CO1 -C1 -C2 1.555 1.555 1.555 1.555 PLAT_733 Alert C Torsion Calc -62.76(12), Rep -62.7(3) .... 2.50 su-Ratio C33 -CO1 -C1 -C32 1.555 1.555 1.555 1.555 PLAT_733 Alert C Torsion Calc 36.15(9), Rep 36.1(3) .... 3.33 su-Ratio C34 -CO1 -C1 -CO2 1.555 1.555 1.555 1.555 PLAT_733 Alert C Torsion Calc -37.71(12), Rep -37.8(3) .... 2.50 su-Ratio C34 -CO1 -C1 -C2 1.555 1.555 1.555 1.555 PLAT_733 Alert C Torsion Calc 172.09(10), Rep 172.1(3) .... 3.00 su-Ratio C34 -CO1 -C1 -C32 1.555 1.555 1.555 1.555 PLAT_742 Alert C Angle Calc 121.7(3), Rep 121.67 .... Missing su H21 -C39 -H22 1.555 1.555 1.555 PLAT_744 Alert C Contact Calc 0.9856(18), Rep 0.98500 .... Missing su C5 -H2 1.555 1.555 PLAT_744 Alert C Contact Calc 0.9733(16), Rep 0.97400 .... Missing su C9 -H5 1.555 1.555 PLAT_744 Alert C Contact Calc 0.9504(16), Rep 0.95000 .... Missing su C30 -H19 1.555 1.555 PLAT_744 Alert C Contact Calc 0.9788(19), Rep 0.97900 .... Missing su C26 -H16 1.555 1.555 PLAT_744 Alert C Contact Calc 0.9597(16), Rep 0.96000 .... Missing su C6 -H3 1.555 1.555 PLAT_744 Alert C Contact Calc 0.9884(19), Rep 0.98900 .... Missing su C7 -H4 1.555 1.555 PLAT_744 Alert C Contact Calc 0.970(3), Rep 0.97000 .... Missing su C20 -H11 1.555 1.555 PLAT_744 Alert C Contact Calc 0.9518(16), Rep 0.95200 .... Missing su C25 -H15 1.555 1.555 PLAT_744 Alert C Contact Calc 0.9557(19), Rep 0.95500 .... Missing su C4 -H1 1.555 1.555 PLAT_744 Alert C Contact Calc 0.9826(17), Rep 0.98300 .... Missing su C10 -H6 1.555 1.555 PLAT_744 Alert C Contact Calc 0.9426(18), Rep 0.94200 .... Missing su C14 -H9 1.555 1.555 PLAT_744 Alert C Contact Calc 0.982(2), Rep 0.98200 .... Missing su C29 -H18 1.555 1.555 PLAT_744 Alert C Contact Calc 0.986(2), Rep 0.98600 .... Missing su C15 -H10 1.555 1.555 PLAT_744 Alert C Contact Calc 0.9483(18), Rep 0.94900 .... Missing su C13 -H8 1.555 1.555 PLAT_744 Alert C Contact Calc 0.983(2), Rep 0.98300 .... Missing su C23 -H14 1.555 1.555 PLAT_744 Alert C Contact Calc 0.944(2), Rep 0.94400 .... Missing su C21 -H12 1.555 1.555 PLAT_744 Alert C Contact Calc 0.9696(19), Rep 0.97000 .... Missing su C28 -H17 1.555 1.555 PLAT_744 Alert C Contact Calc 0.974(2), Rep 0.97400 .... Missing su C31 -H20 1.555 1.555 PLAT_744 Alert C Contact Calc 1.015(2), Rep 1.01400 .... Missing su C12 -H7 1.555 1.555 PLAT_744 Alert C Contact Calc 0.985(2), Rep 0.98500 .... Missing su C22 -H13 1.555 1.555 PLAT_744 Alert C Contact Calc 0.912(2), Rep 0.91200 .... Missing su C39 -H21 1.555 1.555 PLAT_744 Alert C Contact Calc 0.996(3), Rep 0.99600 .... Missing su C39 -H22 1.555 1.555 PLAT_744 Alert C Contact Calc 1.667(3), Rep 1.66700 .... Missing su H21 -H22 1.555 1.555
0 Alert Level A = Potentially serious problem
6 Alert Level B = Potential problem
112 Alert Level C = Please check
Data collection: PROCESS-AUTO (Rigaku, 1998); cell refinement: PROCESS-AUTO; data reduction: TEXSAN (Rigaku, 1999); program(s) used to solve structure: SIR97 (Altomare et al., 1999); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP-3 for Windows (Farrugia, 1998); software used to prepare material for publication: CrystalStructure (Molecular Structure Corporation & Rigaku, 2001).
[Co2(C32H20)(CO)6]·CH2Cl2 | Dx = 1.510 Mg m−3 |
Mr = 775.37 | Mo Kα radiation, λ = 0.7107 Å |
Monoclinic, P21/c | Cell parameters from 9554 reflections |
a = 13.0348 (3) Å | θ = 2.9–27.5° |
b = 10.9999 (3) Å | µ = 1.18 mm−1 |
c = 23.8599 (5) Å | T = 113 K |
β = 94.584 (1)° | Plate, dark purple |
V = 3410.1 (1) Å3 | 0.30 × 0.15 × 0.10 mm |
Z = 4 |
Rigaku R-AXIS-IV diffractometer | 6460 reflections with F2 > 2σ(F2) |
Detector resolution: 10.00 pixels mm-1 | Rint = 0.019 |
ω scans | θmax = 27.5° |
Absorption correction: multi-scan (ABSCOR; Higashi, 1995) | h = −16→16 |
Tmin = 0.719, Tmax = 0.889 | k = −14→14 |
18119 measured reflections | l = −21→30 |
7873 independent reflections |
Refinement on F2 | All H-atom parameters refined |
R[F2 > 2σ(F2)] = 0.026 | w = 1/[0.002Fo2 + σ2(Fo)]/(4Fo2) |
wR(F2) = 0.089 | (Δ/σ)max < 0.001 |
S = 0.90 | Δρmax = 0.44 e Å−3 |
7523 reflections | Δρmin = −0.72 e Å−3 |
464 parameters |
Refinement. Refinement using reflections with F2 > -10.0 σ(F2). The weighted R-factor (wR) and goodness of fit (S) are based on F2. R-factor (gt) are based on F. The threshold expression of F2 > 2.0 σ(F2) is used only for calculating R-factor (gt). |
x | y | z | Uiso*/Ueq | ||
Co2 | 0.60244 (1) | 0.22766 (2) | 0.25522 (1) | 0.00941 (5) | |
Co1 | 0.78790 (1) | 0.22461 (2) | 0.24426 (1) | 0.00919 (5) | |
Cl2 | 0.99652 (4) | −0.01472 (4) | 0.33300 (2) | 0.0325 (1) | |
Cl1 | 1.13388 (5) | 0.15243 (6) | 0.39717 (2) | 0.0476 (2) | |
O4 | 0.43698 (9) | 0.2141 (1) | 0.33198 (5) | 0.0218 (3) | |
O3 | 0.81523 (9) | −0.0418 (1) | 0.23569 (5) | 0.0213 (3) | |
O6 | 0.5283 (1) | 0.4054 (1) | 0.16804 (5) | 0.0247 (3) | |
O5 | 0.57228 (9) | −0.0168 (1) | 0.20608 (5) | 0.0235 (3) | |
O2 | 0.76828 (9) | 0.3211 (1) | 0.12809 (5) | 0.0217 (3) | |
O1 | 0.99545 (9) | 0.3089 (1) | 0.28370 (5) | 0.0260 (3) | |
C36 | 0.4995 (1) | 0.2228 (1) | 0.30198 (7) | 0.0148 (3) | |
C38 | 0.5540 (1) | 0.3345 (1) | 0.20055 (6) | 0.0152 (3) | |
C2 | 0.7110 (1) | 0.3369 (1) | 0.28991 (6) | 0.0099 (3) | |
C5 | 0.7665 (1) | 0.6661 (1) | 0.26161 (6) | 0.0147 (3) | |
C35 | 0.8069 (1) | 0.0610 (1) | 0.23801 (6) | 0.0139 (3) | |
C9 | 0.6240 (1) | 0.4545 (1) | 0.38526 (6) | 0.0114 (3) | |
C33 | 0.9162 (1) | 0.2746 (1) | 0.26805 (7) | 0.0158 (4) | |
C24 | 0.9252 (1) | 0.3705 (1) | 0.51209 (6) | 0.0155 (3) | |
C37 | 0.5817 (1) | 0.0774 (1) | 0.22537 (6) | 0.0150 (3) | |
C30 | 0.6971 (1) | −0.0243 (1) | 0.41968 (7) | 0.0156 (3) | |
C1 | 0.7172 (1) | 0.2270 (1) | 0.31466 (6) | 0.0094 (3) | |
C27 | 0.7948 (1) | 0.2042 (1) | 0.41536 (6) | 0.0114 (3) | |
C26 | 0.8448 (1) | 0.3233 (1) | 0.41202 (6) | 0.0128 (3) | |
C6 | 0.7265 (1) | 0.7235 (1) | 0.30691 (7) | 0.0152 (4) | |
C19 | 0.8790 (1) | 0.4392 (1) | 0.55320 (7) | 0.0179 (4) | |
C7 | 0.6799 (1) | 0.6552 (1) | 0.34695 (6) | 0.0143 (3) | |
C16 | 0.6306 (1) | 0.6489 (1) | 0.50363 (6) | 0.0163 (3) | |
C20 | 0.9183 (1) | 0.4315 (2) | 0.60972 (7) | 0.0245 (4) | |
C17 | 0.7198 (1) | 0.5783 (1) | 0.52245 (7) | 0.0189 (4) | |
C8 | 0.6722 (1) | 0.5282 (1) | 0.34325 (6) | 0.0108 (3) | |
C25 | 0.8944 (1) | 0.3923 (1) | 0.45170 (6) | 0.0148 (3) | |
C34 | 0.7781 (1) | 0.2835 (1) | 0.17277 (7) | 0.0139 (3) | |
C18 | 0.7934 (1) | 0.5169 (2) | 0.53704 (7) | 0.0189 (4) | |
C11 | 0.5652 (1) | 0.6082 (1) | 0.45731 (6) | 0.0147 (3) | |
C4 | 0.7599 (1) | 0.5404 (1) | 0.25687 (6) | 0.0127 (3) | |
C10 | 0.5823 (1) | 0.4863 (1) | 0.43248 (6) | 0.0137 (3) | |
C14 | 0.5197 (1) | 0.8228 (1) | 0.51384 (7) | 0.0222 (4) | |
C32 | 0.7349 (1) | 0.1586 (1) | 0.36750 (6) | 0.0102 (3) | |
C29 | 0.7534 (1) | 0.0213 (1) | 0.46718 (7) | 0.0174 (4) | |
C15 | 0.6068 (1) | 0.7568 (1) | 0.53144 (7) | 0.0205 (4) | |
C13 | 0.4555 (1) | 0.7838 (1) | 0.46792 (7) | 0.0213 (4) | |
C23 | 1.0085 (1) | 0.2949 (1) | 0.52898 (7) | 0.0200 (4) | |
C21 | 1.0006 (1) | 0.3556 (2) | 0.62549 (7) | 0.0266 (4) | |
C28 | 0.8015 (1) | 0.1337 (1) | 0.46471 (6) | 0.0160 (3) | |
C3 | 0.7141 (1) | 0.4697 (1) | 0.29699 (6) | 0.0102 (3) | |
C31 | 0.6880 (1) | 0.0439 (1) | 0.37089 (6) | 0.0131 (3) | |
C12 | 0.4784 (1) | 0.6771 (1) | 0.44009 (7) | 0.0186 (4) | |
C22 | 1.0454 (1) | 0.2868 (2) | 0.58558 (8) | 0.0238 (4) | |
C39 | 1.0448 (1) | 0.0331 (2) | 0.40046 (8) | 0.0310 (5) | |
H10 | 0.6538 (1) | 0.7764 (1) | 0.56466 (7) | 0.025 (1)* | |
H9 | 0.5030 (1) | 0.8931 (1) | 0.53379 (7) | 0.027 (1)* | |
H8 | 0.3963 (1) | 0.8308 (1) | 0.45691 (7) | 0.026 (1)* | |
H7 | 0.4283 (1) | 0.6481 (1) | 0.40815 (7) | 0.023 (1)* | |
H3 | 0.7280 (1) | 0.8107 (1) | 0.30806 (7) | 0.019 (1)* | |
H4 | 0.6570 (1) | 0.6946 (1) | 0.38103 (6) | 0.018 (1)* | |
H6 | 0.5571 (1) | 0.4194 (1) | 0.45497 (6) | 0.017 (1)* | |
H5 | 0.6247 (1) | 0.3674 (1) | 0.37811 (6) | 0.013 (1)* | |
H2 | 0.7997 (1) | 0.7166 (1) | 0.23412 (6) | 0.018 (1)* | |
H1 | 0.7906 (1) | 0.4991 (1) | 0.22719 (6) | 0.016 (1)* | |
H16 | 0.8358 (1) | 0.3629 (1) | 0.37522 (6) | 0.015 (1)* | |
H15 | 0.9160 (1) | 0.4704 (1) | 0.44013 (6) | 0.018 (1)* | |
H11 | 0.8901 (1) | 0.4852 (2) | 0.63685 (7) | 0.029 (1)* | |
H12 | 1.0242 (1) | 0.3542 (2) | 0.66393 (7) | 0.031 (1)* | |
H13 | 1.1046 (1) | 0.2315 (2) | 0.59223 (8) | 0.027 (1)* | |
H14 | 1.0454 (1) | 0.2536 (1) | 0.50009 (7) | 0.023 (1)* | |
H17 | 0.8351 (1) | 0.1683 (1) | 0.49877 (6) | 0.019 (1)* | |
H18 | 0.7596 (1) | −0.0328 (1) | 0.49999 (7) | 0.021 (1)* | |
H19 | 0.6646 (1) | −0.1016 (1) | 0.42010 (7) | 0.019 (1)* | |
H20 | 0.6484 (1) | 0.0192 (1) | 0.33641 (6) | 0.016 (1)* | |
H21 | 0.9908 (1) | 0.0660 (2) | 0.41726 (8) | 0.037 (1)* | |
H22 | 1.0852 (1) | −0.0363 (2) | 0.41754 (8) | 0.038 (1)* |
U11 | U22 | U33 | U12 | U13 | U23 | |
Co2 | 0.0094 (1) | 0.0089 (1) | 0.0098 (1) | −0.00041 (7) | −0.00002 (7) | −0.00090 (7) |
Co1 | 0.0101 (1) | 0.0083 (1) | 0.0093 (1) | 0.00068 (7) | 0.00192 (7) | −0.00007 (7) |
Cl2 | 0.0403 (3) | 0.0282 (2) | 0.0270 (2) | 0.0046 (2) | −0.0103 (2) | 0.0017 (2) |
Cl1 | 0.0493 (3) | 0.0489 (3) | 0.0410 (3) | −0.0151 (3) | −0.0190 (3) | 0.0102 (3) |
O4 | 0.0188 (6) | 0.0255 (6) | 0.0219 (6) | −0.0022 (5) | 0.0069 (5) | −0.0006 (5) |
O3 | 0.0254 (6) | 0.0118 (5) | 0.0274 (6) | 0.0026 (5) | 0.0066 (5) | 0.0001 (5) |
O6 | 0.0262 (6) | 0.0264 (6) | 0.0211 (6) | 0.0088 (5) | −0.0010 (5) | 0.0077 (5) |
O5 | 0.0240 (6) | 0.0151 (6) | 0.0307 (7) | −0.0027 (5) | −0.0026 (5) | −0.0077 (5) |
O2 | 0.0250 (6) | 0.0257 (6) | 0.0144 (6) | 0.0018 (5) | 0.0017 (5) | 0.0042 (5) |
O1 | 0.0154 (6) | 0.0341 (7) | 0.0280 (7) | −0.0074 (5) | −0.0014 (5) | 0.0043 (6) |
C36 | 0.0148 (7) | 0.0131 (7) | 0.0159 (7) | −0.0001 (5) | −0.0018 (6) | −0.0010 (5) |
C38 | 0.0123 (7) | 0.0174 (7) | 0.0160 (7) | 0.0010 (6) | 0.0012 (5) | −0.0038 (6) |
C2 | 0.0092 (6) | 0.0114 (6) | 0.0092 (6) | −0.0008 (5) | 0.0019 (5) | −0.0020 (5) |
C5 | 0.0173 (7) | 0.0121 (7) | 0.0149 (7) | −0.0031 (6) | 0.0032 (6) | 0.0020 (6) |
C35 | 0.0143 (7) | 0.0151 (7) | 0.0127 (6) | 0.0007 (5) | 0.0036 (5) | 0.0001 (6) |
C9 | 0.0113 (6) | 0.0094 (6) | 0.0134 (7) | −0.0007 (5) | 0.0012 (5) | 0.0006 (5) |
C33 | 0.0178 (8) | 0.0153 (7) | 0.0149 (7) | 0.0024 (6) | 0.0050 (6) | 0.0032 (6) |
C24 | 0.0146 (7) | 0.0150 (7) | 0.0162 (7) | −0.0084 (6) | −0.0037 (6) | 0.0035 (6) |
C37 | 0.0126 (7) | 0.0175 (7) | 0.0148 (7) | −0.0007 (6) | −0.0004 (5) | 0.0001 (6) |
C30 | 0.0206 (7) | 0.0089 (6) | 0.0173 (7) | −0.0028 (6) | 0.0014 (6) | 0.0017 (6) |
C1 | 0.0079 (6) | 0.0102 (6) | 0.0103 (6) | −0.0010 (5) | 0.0017 (5) | −0.0024 (5) |
C27 | 0.0108 (6) | 0.0107 (6) | 0.0125 (7) | −0.0015 (5) | 0.0008 (5) | 0.0010 (5) |
C26 | 0.0116 (6) | 0.0124 (7) | 0.0142 (7) | −0.0014 (5) | −0.0008 (5) | 0.0028 (6) |
C6 | 0.0200 (8) | 0.0089 (7) | 0.0170 (8) | −0.0008 (5) | 0.0036 (6) | −0.0002 (5) |
C19 | 0.0138 (7) | 0.0239 (8) | 0.0159 (7) | −0.0077 (6) | −0.0003 (6) | 0.0054 (6) |
C7 | 0.0180 (7) | 0.0111 (7) | 0.0142 (7) | 0.0000 (6) | 0.0041 (6) | −0.0020 (5) |
C16 | 0.0162 (7) | 0.0194 (7) | 0.0143 (7) | −0.0028 (6) | 0.0073 (6) | 0.0002 (6) |
C20 | 0.0216 (8) | 0.038 (1) | 0.0136 (7) | −0.0088 (7) | 0.0019 (6) | 0.0055 (7) |
C17 | 0.0187 (7) | 0.0241 (8) | 0.0144 (7) | −0.0053 (6) | 0.0040 (6) | −0.0025 (6) |
C8 | 0.0110 (6) | 0.0112 (6) | 0.0102 (6) | 0.0001 (5) | 0.0009 (5) | 0.0004 (5) |
C25 | 0.0149 (7) | 0.0132 (7) | 0.0156 (7) | −0.0043 (6) | −0.0019 (5) | 0.0027 (6) |
C34 | 0.0129 (7) | 0.0124 (7) | 0.0168 (7) | 0.0009 (5) | 0.0026 (6) | −0.0020 (6) |
C18 | 0.0175 (7) | 0.0242 (8) | 0.0156 (7) | −0.0063 (6) | 0.0035 (6) | −0.0004 (6) |
C11 | 0.0172 (7) | 0.0160 (7) | 0.0118 (7) | −0.0009 (6) | 0.0070 (5) | 0.0007 (6) |
C4 | 0.0157 (7) | 0.0112 (7) | 0.0117 (7) | 0.0004 (6) | 0.0033 (5) | −0.0004 (5) |
C10 | 0.0149 (7) | 0.0141 (7) | 0.0123 (7) | −0.0008 (5) | 0.0025 (5) | 0.0020 (5) |
C14 | 0.0299 (9) | 0.0169 (7) | 0.0213 (8) | −0.0024 (7) | 0.0120 (7) | −0.0036 (7) |
C32 | 0.0097 (6) | 0.0103 (6) | 0.0107 (6) | 0.0016 (5) | 0.0019 (5) | 0.0002 (5) |
C29 | 0.0217 (8) | 0.0153 (7) | 0.0148 (7) | −0.0032 (6) | −0.0008 (6) | 0.0057 (6) |
C15 | 0.0249 (8) | 0.0201 (8) | 0.0177 (8) | −0.0069 (7) | 0.0082 (7) | −0.0039 (6) |
C13 | 0.0261 (9) | 0.0203 (8) | 0.0183 (8) | 0.0066 (7) | 0.0078 (7) | 0.0029 (6) |
C23 | 0.0202 (8) | 0.0158 (7) | 0.0224 (8) | −0.0051 (6) | −0.0075 (6) | 0.0019 (6) |
C21 | 0.0230 (8) | 0.040 (1) | 0.0153 (8) | −0.0123 (8) | −0.0055 (6) | 0.0125 (7) |
C28 | 0.0195 (7) | 0.0151 (7) | 0.0127 (7) | −0.0041 (6) | −0.0036 (6) | 0.0017 (6) |
C3 | 0.0113 (6) | 0.0088 (6) | 0.0105 (6) | −0.0004 (5) | 0.0002 (5) | −0.0006 (5) |
C31 | 0.0152 (7) | 0.0109 (7) | 0.0134 (7) | −0.0012 (5) | 0.0012 (5) | −0.0017 (6) |
C12 | 0.0214 (8) | 0.0215 (8) | 0.0134 (7) | 0.0013 (6) | 0.0053 (6) | 0.0006 (6) |
C22 | 0.0215 (8) | 0.0225 (8) | 0.0255 (9) | −0.0082 (7) | −0.0103 (7) | 0.0098 (7) |
C39 | 0.0277 (9) | 0.043 (1) | 0.0224 (9) | 0.0016 (9) | 0.0036 (7) | −0.0016 (8) |
Co2—Co1 | 2.4524 (3) | C6—C7 | 1.392 (2) |
Co2—C36 | 1.8136 (16) | C6—H3 | 0.960 (2) |
Co2—C38 | 1.8305 (16) | C19—C20 | 1.406 (2) |
Co2—C2 | 1.9859 (14) | C19—C18 | 1.434 (2) |
Co2—C37 | 1.8120 (16) | C7—C8 | 1.403 (2) |
Co2—C1 | 1.9773 (15) | C7—H4 | 0.989 (2) |
Co1—C2 | 1.9731 (13) | C16—C17 | 1.440 (2) |
Co1—C35 | 1.8241 (15) | C16—C11 | 1.413 (2) |
Co1—C33 | 1.8081 (17) | C16—C15 | 1.407 (2) |
Co1—C1 | 1.9798 (14) | C20—C21 | 1.388 (3) |
Co1—C34 | 1.8193 (16) | C20—H11 | 0.970 (3) |
Cl2—C39 | 1.761 (2) | C17—C18 | 1.201 (2) |
Cl1—C39 | 1.758 (2) | C8—C3 | 1.4239 (19) |
O4—C36 | 1.130 (2) | C25—H15 | 0.952 (2) |
O3—C35 | 1.1382 (19) | C11—C10 | 1.489 (2) |
O6—C38 | 1.131 (2) | C11—C12 | 1.396 (2) |
O5—C37 | 1.1356 (19) | C4—C3 | 1.4022 (19) |
O2—C34 | 1.142 (2) | C4—H1 | 0.955 (2) |
O1—C33 | 1.135 (2) | C10—H6 | 0.983 (2) |
C2—C1 | 1.346 (2) | C14—C15 | 1.384 (3) |
C2—C3 | 1.4707 (19) | C14—C13 | 1.392 (3) |
C5—C6 | 1.389 (2) | C14—H9 | 0.942 (3) |
C5—C4 | 1.389 (2) | C32—C31 | 1.4072 (19) |
C5—H2 | 0.985 (2) | C29—C28 | 1.389 (2) |
C9—C8 | 1.4691 (19) | C29—H18 | 0.982 (2) |
C9—C10 | 1.336 (2) | C15—H10 | 0.986 (2) |
C9—H5 | 0.974 (2) | C13—C12 | 1.393 (2) |
C24—C19 | 1.411 (2) | C13—H8 | 0.949 (2) |
C24—C25 | 1.484 (2) | C23—C22 | 1.400 (2) |
C24—C23 | 1.400 (2) | C23—H14 | 0.983 (2) |
C30—C29 | 1.393 (2) | C21—C22 | 1.382 (3) |
C30—C31 | 1.381 (2) | C21—H12 | 0.944 (3) |
C30—H19 | 0.950 (2) | C28—H17 | 0.970 (3) |
C1—C32 | 1.4703 (19) | C31—H20 | 0.974 (3) |
C27—C26 | 1.4681 (19) | C12—H7 | 1.014 (3) |
C27—C32 | 1.423 (2) | C22—H13 | 0.985 (3) |
C27—C28 | 1.407 (2) | C39—H21 | 0.912 (3) |
C26—C25 | 1.339 (2) | C39—H22 | 0.996 (3) |
C26—H16 | 0.979 (2) | ||
Co2···Co1 | 2.4524 (3) | C19···C17 | 2.635 (2) |
Co2···O4 | 2.9426 (11) | C19···C25 | 2.500 (2) |
Co2···O6 | 2.9600 (12) | C19···C25iii | 3.496 (2) |
Co2···O5 | 2.9469 (11) | C19···C18 | 1.434 (2) |
Co2···C36 | 1.8136 (16) | C19···C23 | 2.420 (2) |
Co2···C38 | 1.8305 (16) | C19···C21 | 2.428 (2) |
Co2···C2 | 1.9859 (14) | C19···C22 | 2.801 (2) |
Co2···C35 | 3.2875 (15) | C19···H15 | 2.799 (2) |
Co2···C37 | 1.8120 (16) | C19···H15iii | 2.844 (2) |
Co2···C1 | 1.9773 (15) | C19···H11 | 2.053 (2) |
Co2···C34 | 3.1947 (15) | C19···H12 | 3.261 (2) |
Co2···C32 | 3.1617 (14) | C19···H14 | 3.304 (2) |
Co2···C3 | 3.1577 (14) | C19···H17 | 3.282 (2) |
Co2···C31 | 3.5291 (15) | C7···C8 | 1.403 (2) |
Co2···H5 | 3.3028 (15) | C7···C11 | 3.173 (2) |
Co2···H20 | 3.0307 (15) | C7···C4 | 2.768 (2) |
Co1···O3 | 2.9613 (11) | C7···C10 | 3.107 (2) |
Co1···O2 | 2.9602 (11) | C7···C3 | 2.423 (2) |
Co1···O1 | 2.9423 (12) | C7···C12 | 3.581 (2) |
Co1···C38 | 3.3672 (15) | C7···H3 | 2.067 (2) |
Co1···C2 | 1.9731 (13) | C7···H4 | 0.989 |
Co1···C35 | 1.8241 (15) | C7···H5 | 3.344 (2) |
Co1···C33 | 1.8081 (17) | C7···H2 | 3.288 (2) |
Co1···C37 | 3.1397 (15) | C7···H13iii | 3.301 (2) |
Co1···C1 | 1.9798 (14) | C7···H19x | 3.209 (2) |
Co1···C34 | 1.8193 (16) | C16···C17 | 1.440 (2) |
Co1···C4 | 3.5079 (15) | C16···C18 | 2.641 (2) |
Co1···C32 | 3.1584 (14) | C16···C11 | 1.413 (2) |
Co1···C3 | 3.1575 (14) | C16···C10 | 2.511 (2) |
Co1···H1 | 3.0475 (15) | C16···C10vi | 3.593 (2) |
Co1···H16 | 3.4868 (15) | C16···C14 | 2.422 (2) |
Cl2···Cl1 | 2.9142 (7) | C16···C15 | 1.407 (2) |
Cl2···O3 | 3.1917 (14) | C16···C13 | 2.797 (2) |
Cl2···O1i | 3.4021 (14) | C16···C12 | 2.418 (2) |
Cl2···C35 | 3.3231 (16) | C16···H10 | 2.027 (2) |
Cl2···C33i | 3.5942 (15) | C16···H9 | 3.270 (2) |
Cl2···C39 | 1.761 (2) | C16···H7 | 3.344 (2) |
Cl2···H1i | 3.2287 (15) | C16···H4 | 3.015 (2) |
Cl2···H13ii | 3.3139 (17) | C16···H6 | 2.908 (2) |
Cl2···H21 | 2.204 (2) | C16···H6vi | 2.812 (2) |
Cl2···H22 | 2.256 (2) | C16···H19x | 3.442 (2) |
Cl1···O1 | 3.5731 (14) | C20···C17 | 3.574 (2) |
Cl1···C39 | 1.758 (2) | C20···C25iii | 3.526 (2) |
Cl1···H10iii | 2.9498 (18) | C20···C34xi | 3.411 (2) |
Cl1···H2i | 3.3902 (16) | C20···C18 | 2.467 (2) |
Cl1···H14 | 3.009 (2) | C20···C23 | 2.778 (3) |
Cl1···H18ii | 3.0224 (17) | C20···C21 | 1.388 (3) |
Cl1···H21 | 2.181 (2) | C20···C22 | 2.401 (3) |
Cl1···H22 | 2.236 (2) | C20···H15iii | 2.767 (2) |
O4···O6iv | 3.4258 (17) | C20···H11 | 0.970 |
O4···O5v | 3.0962 (16) | C20···H12 | 2.004 (2) |
O4···C36 | 1.130 (2) | C20···H13 | 3.328 (3) |
O4···C5iv | 3.370 (2) | C17···C25 | 3.581 (2) |
O4···C15vi | 3.368 (2) | C17···C18 | 1.201 (2) |
O4···H10vi | 2.821 (2) | C17···C11 | 2.467 (2) |
O4···H9vi | 3.444 (2) | C17···C10 | 2.869 (2) |
O4···H5 | 3.1007 (19) | C17···C15 | 2.475 (2) |
O4···H2iv | 3.351 (2) | C17···H10 | 2.578 (2) |
O4···H20 | 3.4862 (19) | C17···H6 | 3.099 (2) |
O3···O5 | 3.2009 (17) | C17···H15 | 3.550 (2) |
O3···O1i | 3.0304 (16) | C17···H11 | 3.529 (2) |
O3···C5vii | 3.3427 (18) | C8···C11 | 3.276 (2) |
O3···C35 | 1.1382 (19) | C8···C4 | 2.438 (2) |
O3···C37 | 3.3053 (19) | C8···C10 | 2.553 (2) |
O3···C6vii | 3.3474 (19) | C8···C3 | 1.4239 (19) |
O3···C20viii | 3.599 (2) | C8···H3 | 3.315 (2) |
O3···H3vii | 2.6869 (19) | C8···H4 | 2.057 (2) |
O3···H2vii | 2.6657 (18) | C8···H6 | 3.381 (2) |
O3···H11viii | 2.696 (2) | C8···H5 | 2.0707 (19) |
O3···H20 | 3.4339 (18) | C8···H1 | 3.291 (2) |
O6···O5v | 3.4787 (18) | C8···H16 | 2.859 (2) |
O6···O2 | 3.4687 (17) | C25···C18 | 2.861 (2) |
O6···C36v | 3.5886 (19) | C25···C23 | 2.514 (2) |
O6···C38 | 1.131 (2) | C25···C28 | 3.118 (2) |
O6···C37v | 3.5615 (19) | C25···H16 | 1.948 (2) |
O6···C30v | 3.554 (2) | C25···H15 | 0.952 |
O6···C34 | 3.5147 (19) | C25···H14 | 2.678 (2) |
O6···C13iv | 3.531 (2) | C25···H17 | 2.841 (2) |
O6···C31v | 3.2726 (19) | C34···C4 | 3.485 (2) |
O6···C12iv | 3.597 (2) | C34···C21viii | 3.543 (2) |
O6···H8iv | 3.316 (2) | C34···H7iv | 3.515 (2) |
O6···H7iv | 3.435 (2) | C34···H1 | 2.703 (2) |
O6···H3iv | 3.588 (2) | C34···H11viii | 3.435 (2) |
O6···H4iv | 3.482 (2) | C34···H12viii | 3.569 (2) |
O6···H19v | 3.147 (2) | C34···H22ix | 3.516 (2) |
O6···H20v | 2.6157 (18) | C18···C11 | 3.545 (2) |
O5···C36iv | 3.0144 (18) | C18···C10 | 3.579 (2) |
O5···C38iv | 3.3067 (19) | C18···C15 | 3.585 (3) |
O5···C35 | 3.2086 (19) | C18···H10 | 3.477 (2) |
O5···C9iv | 3.2411 (19) | C18···H15 | 2.958 (2) |
O5···C37 | 1.1356 (19) | C18···H11 | 2.627 (2) |
O5···C8iv | 3.3448 (19) | C18···H14iii | 3.446 (2) |
O5···H7iv | 3.273 (2) | C11···C10 | 1.489 (2) |
O5···H3vii | 3.585 (2) | C11···C10vi | 3.536 (2) |
O5···H5iv | 3.3809 (18) | C11···C14 | 2.806 (2) |
O5···H20 | 3.212 (2) | C11···C15 | 2.438 (2) |
O2···C38 | 3.4038 (18) | C11···C13 | 2.428 (2) |
O2···C20viii | 3.446 (2) | C11···C12 | 1.396 (2) |
O2···C34 | 1.142 (2) | C11···H10 | 3.293 (2) |
O2···C13iv | 3.586 (2) | C11···H8 | 3.293 (2) |
O2···C39ix | 3.479 (2) | C11···H7 | 2.102 (2) |
O2···H8iv | 2.834 (2) | C11···H4 | 2.448 (2) |
O2···H7iv | 3.253 (2) | C11···H6 | 2.080 (2) |
O2···H1 | 3.0660 (19) | C11···H6vi | 2.747 (2) |
O2···H17viii | 3.2743 (19) | C11···H5 | 3.380 (2) |
O2···H22ix | 2.761 (2) | C11···H19x | 3.584 (2) |
O1···C33 | 1.135 (2) | C4···C3 | 1.4022 (19) |
O1···H2i | 2.9197 (19) | C4···H3 | 3.254 (2) |
O1···H1 | 3.5710 (19) | C4···H2 | 2.089 (2) |
O1···H16 | 3.1903 (19) | C4···H1 | 0.955 |
O1···H11iii | 3.240 (2) | C4···H16 | 3.509 (2) |
O1···H12viii | 3.420 (2) | C4···H12iii | 3.463 (2) |
C36···C38 | 2.854 (2) | C10···C12 | 2.511 (2) |
C36···C2 | 3.063 (2) | C10···H7 | 2.710 (2) |
C36···C9 | 3.544 (2) | C10···H4 | 2.810 (2) |
C36···C37 | 2.714 (2) | C10···H6 | 0.983 |
C36···C1 | 2.830 (2) | C10···H6vi | 3.516 (3) |
C36···C32 | 3.405 (2) | C10···H5 | 1.953 (2) |
C36···C31 | 3.460 (2) | C14···C15 | 1.384 (3) |
C36···H5 | 2.832 (2) | C14···C13 | 1.392 (3) |
C36···H20 | 3.034 (2) | C14···C12 | 2.409 (2) |
C38···C2 | 2.835 (2) | C14···H10 | 2.108 (3) |
C38···C37 | 2.907 (2) | C14···H9 | 0.942 |
C38···C1 | 3.523 (2) | C14···H9xii | 3.330 (3) |
C38···C34 | 3.098 (2) | C14···H8 | 2.023 (3) |
C38···C3 | 3.331 (2) | C14···H7 | 3.315 (2) |
C38···H7iv | 3.328 (2) | C14···H6vi | 2.962 (2) |
C38···H4iv | 3.586 (2) | C14···H18x | 3.546 (2) |
C38···H1 | 3.589 (2) | C14···H19x | 3.153 (2) |
C38···H20v | 3.390 (2) | C32···C29 | 2.811 (2) |
C2···C35 | 3.543 (2) | C32···C28 | 2.426 (2) |
C2···C9 | 2.9233 (19) | C32···C31 | 1.4072 (19) |
C2···C33 | 2.850 (2) | C32···H5 | 2.7314 (19) |
C2···C37 | 3.598 (2) | C32···H16 | 2.604 (2) |
C2···C1 | 1.346 (2) | C32···H17 | 3.297 (2) |
C2···C27 | 3.430 (2) | C32···H19 | 3.284 (2) |
C2···C26 | 3.278 (2) | C32···H20 | 2.010 (2) |
C2···C8 | 2.5309 (19) | C32···H21 | 3.597 (2) |
C2···C34 | 3.052 (2) | C29···C28 | 1.389 (2) |
C2···C4 | 2.473 (2) | C29···C31 | 2.399 (2) |
C2···C32 | 2.698 (2) | C29···H9vi | 3.470 (2) |
C2···C3 | 1.4707 (19) | C29···H8vi | 3.209 (2) |
C2···H5 | 2.4864 (19) | C29···H17 | 2.046 (2) |
C2···H1 | 2.598 (2) | C29···H18 | 0.982 |
C2···H16 | 2.519 (2) | C29···H19 | 2.054 (2) |
C5···C6 | 1.389 (2) | C29···H20 | 3.305 (2) |
C5···C7 | 2.409 (2) | C29···H21 | 3.439 (2) |
C5···C8 | 2.826 (2) | C29···H22ii | 3.331 (3) |
C5···C4 | 1.389 (2) | C15···C13 | 2.407 (3) |
C5···C3 | 2.436 (2) | C15···C12 | 2.782 (2) |
C5···H3 | 2.025 (2) | C15···H10 | 0.986 |
C5···H4 | 3.303 (2) | C15···H9 | 2.023 (2) |
C5···H2 | 0.985 | C15···H8 | 3.252 (3) |
C5···H1 | 2.046 (2) | C15···H6vi | 2.922 (2) |
C5···H12iii | 3.142 (2) | C15···H18x | 3.182 (2) |
C35···C33 | 2.810 (2) | C15···H19x | 3.221 (2) |
C35···C37 | 2.933 (2) | C13···C12 | 1.393 (2) |
C35···C1 | 2.896 (2) | C13···H10 | 3.325 (3) |
C35···C20viii | 3.492 (2) | C13···H9 | 2.036 (2) |
C35···C34 | 2.908 (2) | C13···H9xii | 3.596 (2) |
C35···C32 | 3.470 (2) | C13···H8 | 0.949 |
C35···H3vii | 3.422 (2) | C13···H7 | 2.075 (2) |
C35···H11viii | 2.771 (2) | C13···H6vi | 2.908 (2) |
C35···H12viii | 3.580 (2) | C13···H19x | 3.290 (2) |
C35···H20 | 3.282 (2) | C23···C21 | 2.408 (3) |
C9···C1 | 3.3023 (19) | C23···C28 | 3.481 (2) |
C9···C27 | 3.578 (2) | C23···C22 | 1.400 (2) |
C9···C26 | 3.238 (2) | C23···H15 | 3.044 (2) |
C9···C7 | 2.520 (2) | C23···H15iii | 2.839 (2) |
C9···C16 | 3.538 (2) | C23···H12 | 3.276 (2) |
C9···C8 | 1.4691 (19) | C23···H13 | 2.008 (2) |
C9···C11 | 2.571 (2) | C23···H14 | 0.983 |
C9···C10 | 1.336 (2) | C23···H17 | 2.703 (2) |
C9···C3 | 2.498 (2) | C23···H22ii | 3.385 (3) |
C9···C12 | 3.421 (2) | C21···C22 | 1.382 (3) |
C9···H7 | 3.400 (2) | C21···H15iii | 2.751 (2) |
C9···H4 | 2.679 (2) | C21···H11 | 2.060 (3) |
C9···H6 | 1.977 (2) | C21···H12 | 0.944 |
C9···H5 | 0.974 | C21···H13 | 2.122 (3) |
C9···H16 | 2.967 (2) | C21···H14 | 3.291 (3) |
C33···C1 | 2.950 (2) | C28···C31 | 2.765 (2) |
C33···C34 | 2.787 (2) | C28···H8vi | 3.326 (2) |
C33···C4 | 3.562 (2) | C28···H16 | 3.357 (2) |
C33···C3 | 3.509 (2) | C28···H14 | 3.483 (2) |
C33···H1 | 3.079 (2) | C28···H17 | 0.970 |
C33···H16 | 3.002 (2) | C28···H18 | 2.106 (2) |
C33···H12viii | 3.274 (2) | C28···H19 | 3.272 (2) |
C24···C24iii | 3.526 (3) | C28···H21 | 2.894 (2) |
C24···C27 | 3.307 (2) | C28···H22ii | 3.250 (2) |
C24···C26 | 2.582 (2) | C3···H4 | 3.307 (2) |
C24···C19 | 1.411 (2) | C3···H5 | 2.595 (2) |
C24···C20 | 2.433 (2) | C3···H2 | 3.337 (2) |
C24···C17 | 3.544 (2) | C3···H1 | 2.0336 (19) |
C24···C25 | 1.484 (2) | C3···H16 | 2.628 (2) |
C24···C25iii | 3.571 (2) | C31···H9vi | 3.571 (2) |
C24···C18 | 2.463 (2) | C31···H3vii | 3.037 (2) |
C24···C23 | 1.400 (2) | C31···H18 | 3.258 (2) |
C24···C21 | 2.808 (2) | C31···H19 | 2.022 (2) |
C24···C28 | 3.221 (2) | C31···H20 | 0.974 |
C24···C22 | 2.437 (2) | C12···H9 | 3.261 (2) |
C24···H16 | 3.380 (2) | C12···H8 | 2.058 (2) |
C24···H15 | 2.034 (2) | C12···H7 | 1.014 |
C24···H15iii | 2.875 (2) | C12···H4 | 2.822 (2) |
C24···H11 | 3.299 (2) | C12···H6 | 3.025 (2) |
C24···H13 | 3.278 (2) | C12···H6vi | 2.792 (2) |
C24···H14 | 2.064 (2) | C12···H19x | 3.498 (2) |
C24···H17 | 2.523 (2) | C22···H15iii | 2.795 (2) |
C37···C1 | 3.125 (2) | C22···H11 | 3.280 (3) |
C37···H7iv | 3.272 (2) | C22···H12 | 2.050 (3) |
C37···H20 | 2.796 (2) | C22···H13 | 0.985 |
C30···C27 | 2.823 (2) | C22···H14 | 2.072 (3) |
C30···C32 | 2.436 (2) | C22···H17 | 3.549 (2) |
C30···C29 | 1.393 (2) | C22···H22ii | 3.236 (3) |
C30···C28 | 2.406 (2) | C39···H13ii | 3.514 (3) |
C30···C31 | 1.381 (2) | C39···H14 | 3.395 (3) |
C30···H9vi | 3.253 (2) | C39···H17ii | 3.541 (3) |
C30···H3vii | 3.274 (2) | C39···H18ii | 3.343 (3) |
C30···H4vii | 3.257 (2) | C39···H21 | 0.912 |
C30···H13ii | 3.475 (2) | C39···H22 | 0.996 |
C30···H17 | 3.277 (2) | H10···H9 | 2.412 (3) |
C30···H18 | 2.024 (2) | H10···H6vi | 3.494 (2) |
C30···H19 | 0.950 | H10···H18x | 3.005 (2) |
C30···H20 | 2.092 (2) | H9···H9xii | 2.849 (3) |
C1···C27 | 2.544 (2) | H9···H8 | 2.316 (3) |
C1···C26 | 2.944 (2) | H9···H8xii | 3.310 (2) |
C1···C8 | 3.443 (2) | H9···H6vi | 3.541 (2) |
C1···C34 | 3.593 (2) | H9···H18x | 3.597 (2) |
C1···C32 | 1.4703 (19) | H9···H19x | 3.566 (2) |
C1···C3 | 2.7033 (19) | H9···H19vi | 3.410 (2) |
C1···C31 | 2.466 (2) | H8···H7 | 2.376 (2) |
C1···H5 | 2.5340 (19) | H8···H6vi | 3.487 (2) |
C1···H16 | 2.522 (2) | H8···H17vi | 3.274 (2) |
C1···H20 | 2.524 (2) | H8···H18vi | 3.234 (2) |
C27···C26 | 1.4681 (19) | H7···H4 | 3.141 (2) |
C27···C25 | 2.558 (2) | H7···H6 | 3.177 (2) |
C27···C32 | 1.423 (2) | H7···H6vi | 3.340 (2) |
C27···C29 | 2.444 (2) | H3···H4 | 2.404 (2) |
C27···C28 | 1.407 (2) | H3···H2 | 2.307 (2) |
C27···C31 | 2.437 (2) | H3···H13iii | 3.132 (2) |
C27···H5 | 2.935 (2) | H3···H19x | 3.019 (2) |
C27···H16 | 2.082 (2) | H3···H20x | 2.628 (2) |
C27···H15 | 3.357 (2) | H4···H13iii | 3.227 (2) |
C27···H17 | 2.055 (2) | H4···H19x | 2.427 (2) |
C27···H18 | 3.352 (2) | H6···H6vi | 3.238 (3) |
C27···H20 | 3.280 (2) | H6···H5 | 2.174 (2) |
C27···H21 | 2.970 (2) | H5···H16 | 2.7582 (19) |
C26···C19 | 3.596 (2) | H2···H1 | 2.400 (2) |
C26···C8 | 3.500 (2) | H2···H12iii | 3.302 (2) |
C26···C25 | 1.339 (2) | H16···H15 | 2.152 (2) |
C26···C32 | 2.494 (2) | H15···H15iii | 3.519 (3) |
C26···C23 | 3.389 (2) | H15···H11iii | 3.278 (2) |
C26···C28 | 2.523 (2) | H15···H12iii | 3.287 (2) |
C26···C3 | 3.505 (2) | H15···H13iii | 3.374 (2) |
C26···H5 | 2.958 (2) | H15···H14 | 3.193 (2) |
C26···H16 | 0.979 | H15···H14iii | 3.375 (2) |
C26···H15 | 1.957 (2) | H11···H12 | 2.317 (3) |
C26···H14 | 3.310 (2) | H12···H13 | 2.476 (3) |
C26···H17 | 2.692 (2) | H13···H14 | 2.284 (2) |
C26···H21 | 3.407 (3) | H13···H19ii | 3.365 (2) |
C6···C7 | 1.392 (2) | H13···H21ii | 3.502 (3) |
C6···C8 | 2.442 (2) | H13···H22ii | 3.269 (3) |
C6···C4 | 2.399 (2) | H14···H17 | 2.895 (2) |
C6···C3 | 2.805 (2) | H14···H18ii | 3.515 (2) |
C6···H3 | 0.960 | H14···H21 | 2.906 (3) |
C6···H4 | 2.075 (2) | H17···H18 | 2.422 (2) |
C6···H2 | 2.048 (2) | H17···H21 | 3.131 (2) |
C6···H1 | 3.265 (2) | H17···H22ii | 2.616 (3) |
C6···H12iii | 3.378 (2) | H18···H19 | 2.315 (2) |
C6···H13iii | 3.168 (2) | H18···H22ii | 2.812 (3) |
C6···H19x | 3.464 (2) | H19···H20 | 2.393 (2) |
C6···H20x | 3.497 (2) | H21···H22 | 1.667 |
C19···C20 | 1.406 (2) | ||
Co1—Co2—C36 | 148.16 (5) | C20—C19—C18 | 120.62 (15) |
Co1—Co2—C38 | 102.69 (5) | C6—C7—C8 | 121.77 (13) |
C36—Co2—C38 | 103.12 (7) | C6—C7—H4 | 120.37 (9) |
Co1—Co2—C2 | 51.49 (4) | C8—C7—H4 | 117.61 (8) |
C36—Co2—C2 | 107.38 (6) | C17—C16—C11 | 119.64 (14) |
C38—Co2—C2 | 95.86 (6) | C17—C16—C15 | 120.74 (15) |
Co1—Co2—C37 | 93.61 (5) | C11—C16—C15 | 119.61 (15) |
C36—Co2—C37 | 96.93 (7) | C19—C20—C21 | 120.68 (17) |
C38—Co2—C37 | 105.88 (7) | C19—C20—H11 | 118.39 (11) |
C2—Co2—C37 | 142.66 (6) | C21—C20—H11 | 120.8 (1) |
Co1—Co2—C1 | 51.75 (4) | C16—C17—C18 | 178.10 (17) |
C36—Co2—C1 | 96.50 (6) | C9—C8—C7 | 122.61 (13) |
C38—Co2—C1 | 135.39 (6) | C9—C8—C3 | 119.41 (13) |
C2—Co2—C1 | 39.70 (6) | C7—C8—C3 | 117.97 (13) |
C37—Co2—C1 | 111.03 (6) | C24—C25—C26 | 132.23 (14) |
Co2—Co1—C2 | 51.96 (4) | C24—C25—H15 | 111.39 (8) |
Co2—Co1—C35 | 99.43 (5) | C26—C25—H15 | 116.37 (9) |
C2—Co1—C35 | 137.84 (6) | Co1—C34—O2 | 177.58 (13) |
Co2—Co1—C33 | 149.01 (5) | C19—C18—C17 | 177.53 (17) |
C2—Co1—C33 | 97.73 (6) | C16—C11—C10 | 119.76 (14) |
C35—Co1—C33 | 101.36 (7) | C16—C11—C12 | 118.83 (14) |
Co2—Co1—C1 | 51.65 (4) | C10—C11—C12 | 120.95 (14) |
C2—Co1—C1 | 39.81 (6) | C5—C4—C3 | 121.54 (13) |
C35—Co1—C1 | 99.08 (6) | C5—C4—H1 | 120.37 (8) |
C33—Co1—C1 | 102.20 (6) | C3—C4—H1 | 117.96 (8) |
Co2—Co1—C34 | 95.67 (5) | C9—C10—C11 | 130.91 (14) |
C2—Co1—C34 | 107.09 (6) | C9—C10—H6 | 116.15 (9) |
C35—Co1—C34 | 105.92 (7) | C11—C10—H6 | 112.93 (8) |
C33—Co1—C34 | 100.39 (7) | C15—C14—C13 | 120.25 (15) |
C1—Co1—C34 | 142.01 (6) | C15—C14—H9 | 119.6 (1) |
Co2—C36—O4 | 176.47 (14) | C13—C14—H9 | 120.1 (1) |
Co2—C38—O6 | 175.91 (14) | C1—C32—C27 | 123.12 (12) |
Co2—C2—Co1 | 76.55 (5) | C1—C32—C31 | 117.95 (13) |
Co2—C2—C1 | 69.81 (8) | C27—C32—C31 | 118.91 (13) |
Co1—C2—C1 | 70.37 (8) | C30—C29—C28 | 119.70 (14) |
Co2—C2—C3 | 131.4 (1) | C30—C29—H18 | 115.79 (9) |
Co1—C2—C3 | 132.4 (1) | C28—C29—H18 | 124.38 (9) |
C1—C2—C3 | 147.39 (14) | C16—C15—C14 | 120.40 (16) |
C6—C5—C4 | 119.39 (13) | C16—C15—H10 | 114.7 (1) |
C6—C5—H2 | 118.29 (8) | C14—C15—H10 | 124.8 (1) |
C4—C5—H2 | 122.31 (8) | C14—C13—C12 | 119.80 (16) |
Co1—C35—O3 | 176.84 (13) | C14—C13—H8 | 118.3 (1) |
C8—C9—C10 | 130.99 (14) | C12—C13—H8 | 121.9 (1) |
C8—C9—H5 | 114.39 (8) | C24—C23—C22 | 120.96 (16) |
C10—C9—H5 | 114.58 (9) | C24—C23—H14 | 119.0 (1) |
Co1—C33—O1 | 177.93 (14) | C22—C23—H14 | 119.80 (11) |
C19—C24—C25 | 119.38 (14) | C20—C21—C22 | 120.21 (16) |
C19—C24—C23 | 118.82 (14) | C20—C21—H12 | 117.3 (1) |
C25—C24—C23 | 121.26 (14) | C22—C21—H12 | 122.5 (1) |
Co2—C37—O5 | 177.49 (14) | C27—C28—C29 | 121.90 (14) |
C29—C30—C31 | 119.66 (13) | C27—C28—H17 | 118.56 (9) |
C29—C30—H19 | 121.29 (9) | C29—C28—H17 | 119.28 (9) |
C31—C30—H19 | 119.06 (9) | C2—C3—C8 | 121.93 (13) |
Co2—C1—Co1 | 76.60 (5) | C2—C3—C4 | 118.80 (13) |
Co2—C1—C2 | 70.49 (9) | C8—C3—C4 | 119.27 (13) |
Co1—C1—C2 | 69.83 (8) | C30—C31—C32 | 121.74 (14) |
Co2—C1—C32 | 132.5 (1) | C30—C31—H20 | 124.37 (9) |
Co1—C1—C32 | 132.0 (1) | C32—C31—H20 | 113.88 (8) |
C2—C1—C32 | 146.72 (13) | C11—C12—C13 | 121.10 (16) |
C26—C27—C32 | 119.26 (13) | C11—C12—H7 | 120.59 (9) |
C26—C27—C28 | 122.66 (13) | C13—C12—H7 | 118.2 (1) |
C32—C27—C28 | 118.06 (13) | C23—C22—C21 | 119.86 (16) |
C27—C26—C25 | 131.23 (14) | C23—C22—H13 | 113.55 (11) |
C27—C26—H16 | 115.11 (8) | C21—C22—H13 | 126.6 (1) |
C25—C26—H16 | 113.43 (9) | Cl2—C39—Cl1 | 111.79 (11) |
C5—C6—C7 | 120.04 (13) | Cl2—C39—H21 | 106.76 (7) |
C5—C6—H3 | 117.94 (8) | Cl1—C39—H21 | 105.03 (7) |
C7—C6—H3 | 121.88 (8) | Cl2—C39—H22 | 106.45 (7) |
C24—C19—C20 | 119.46 (15) | Cl1—C39—H22 | 105.16 (7) |
C24—C19—C18 | 119.92 (14) | H21—C39—H22 | 121.674 |
C36—Co2—Co1—C2 | −56.1 (4) | C2—Co1—C1—Co2 | 73.9 (1) |
C36—Co2—Co1—C35 | 89.4 (4) | C2—Co1—C1—C2 | 0.0 (1) |
C36—Co2—Co1—C33 | −42.2 (5) | C2—Co1—C1—C32 | −150.2 (3) |
C36—Co2—Co1—C1 | −4.8 (3) | C35—Co1—C1—Co2 | −94.9 (2) |
C36—Co2—Co1—C34 | −163.4 (4) | C35—Co1—C1—C2 | −168.7 (2) |
C38—Co2—Co1—C2 | 87.4 (2) | C35—Co1—C1—C32 | 41.1 (3) |
C38—Co2—Co1—C35 | −127.1 (2) | C33—Co1—C1—Co2 | 161.3 (2) |
C38—Co2—Co1—C33 | 101.3 (2) | C33—Co1—C1—C2 | 87.5 (2) |
C38—Co2—Co1—C1 | 138.7 (2) | C33—Co1—C1—C32 | −62.7 (3) |
C38—Co2—Co1—C34 | −19.9 (2) | C34—Co1—C1—Co2 | 36.1 (3) |
C2—Co2—Co1—C2 | 0.0 (1) | C34—Co1—C1—C2 | −37.8 (3) |
C2—Co2—Co1—C35 | 145.5 (1) | C34—Co1—C1—C32 | 172.1 (3) |
C2—Co2—Co1—C33 | 13.9 (2) | Co2—Co1—C34—O2 | 7.8 (6) |
C2—Co2—Co1—C1 | 51.3 (1) | C2—Co1—C34—O2 | −44.1 (6) |
C2—Co2—Co1—C34 | −107.3 (1) | C35—Co1—C34—O2 | 109.3 (6) |
C37—Co2—Co1—C2 | −165.4 (2) | C33—Co1—C34—O2 | −145.6 (6) |
C37—Co2—Co1—C35 | −19.9 (2) | C1—Co1—C34—O2 | −19.9 (6) |
C37—Co2—Co1—C33 | −151.6 (1) | Co2—C2—C1—Co2 | 0.00 (2) |
C37—Co2—Co1—C1 | −114.1 (2) | Co2—C2—C1—Co1 | 82.42 (4) |
C37—Co2—Co1—C34 | 87.3 (2) | Co2—C2—C1—C32 | −139.9 (3) |
C1—Co2—Co1—C2 | −51.3 (1) | Co1—C2—C1—Co2 | −82.42 (4) |
C1—Co2—Co1—C35 | 94.2 (1) | Co1—C2—C1—Co1 | 0.00 (2) |
C1—Co2—Co1—C33 | −37.5 (2) | Co1—C2—C1—C32 | 137.6 (3) |
C1—Co2—Co1—C1 | 0.0 (1) | C3—C2—C1—Co2 | 137.1 (3) |
C1—Co2—Co1—C34 | −158.6 (1) | C3—C2—C1—Co1 | −140.4 (3) |
Co1—Co2—C36—O4 | −61.6 (4) | C3—C2—C1—C32 | −2.8 (6) |
C38—Co2—C36—O4 | 155.0 (4) | Co2—C2—C3—C8 | 84.8 (2) |
C2—Co2—C36—O4 | −104.5 (4) | Co2—C2—C3—C4 | −95.2 (2) |
C37—Co2—C36—O4 | 46.8 (4) | Co1—C2—C3—C8 | −162.5 (1) |
C1—Co2—C36—O4 | −65.4 (4) | Co1—C2—C3—C4 | 17.5 (2) |
Co1—Co2—C38—O6 | −52.5 (3) | C1—C2—C3—C8 | −36.9 (4) |
C36—Co2—C38—O6 | 108.7 (3) | C1—C2—C3—C4 | 143.1 (3) |
C2—Co2—C38—O6 | −0.7 (3) | C4—C5—C6—C7 | −0.3 (3) |
C37—Co2—C38—O6 | −150.1 (3) | C6—C5—C4—C3 | −0.4 (3) |
C1—Co2—C38—O6 | −5.0 (3) | C10—C9—C8—C7 | −1.4 (4) |
Co1—Co2—C2—Co1 | 0.00 (2) | C10—C9—C8—C3 | 177.9 (2) |
Co1—Co2—C2—C1 | −73.7 (1) | C8—C9—C10—C11 | 3.7 (4) |
Co1—Co2—C2—C3 | 135.5 (3) | C25—C24—C19—C20 | −170.8 (2) |
C36—Co2—C2—Co1 | 152.7 (2) | C25—C24—C19—C18 | 8.6 (3) |
C36—Co2—C2—C1 | 79.0 (2) | C23—C24—C19—C20 | 0.9 (3) |
C36—Co2—C2—C3 | −71.8 (3) | C23—C24—C19—C18 | −179.7 (2) |
C38—Co2—C2—Co1 | −101.6 (1) | C19—C24—C25—C26 | −113.5 (3) |
C38—Co2—C2—C1 | −175.3 (2) | C23—C24—C25—C26 | 75.1 (3) |
C38—Co2—C2—C3 | 34.0 (3) | C19—C24—C23—C22 | 0.2 (3) |
C37—Co2—C2—Co1 | 24.5 (3) | C25—C24—C23—C22 | 171.8 (2) |
C37—Co2—C2—C1 | −49.3 (3) | C31—C30—C29—C28 | −1.3 (3) |
C37—Co2—C2—C3 | 160.0 (3) | C29—C30—C31—C32 | 0.6 (3) |
C1—Co2—C2—Co1 | 73.7 (1) | Co2—C1—C32—C27 | −151.1 (1) |
C1—Co2—C2—C1 | 0.0 (1) | Co2—C1—C32—C31 | 27.3 (2) |
C1—Co2—C2—C3 | −150.7 (3) | Co1—C1—C32—C27 | 95.3 (2) |
Co1—Co2—C37—O5 | −9.8 (5) | Co1—C1—C32—C31 | −86.3 (2) |
C36—Co2—C37—O5 | −159.7 (5) | C2—C1—C32—C27 | −26.4 (4) |
C38—Co2—C37—O5 | 94.5 (5) | C2—C1—C32—C31 | 152.0 (3) |
C2—Co2—C37—O5 | −28.8 (6) | C32—C27—C26—C25 | 171.3 (2) |
C1—Co2—C37—O5 | −60.0 (5) | C28—C27—C26—C25 | −7.1 (4) |
Co1—Co2—C1—Co1 | 0.00 (2) | C26—C27—C32—C1 | −2.1 (3) |
Co1—Co2—C1—C2 | 73.0 (1) | C26—C27—C32—C31 | 179.5 (2) |
Co1—Co2—C1—C32 | −135.6 (3) | C28—C27—C32—C1 | 176.3 (2) |
C36—Co2—C1—Co1 | 177.5 (2) | C28—C27—C32—C31 | −2.1 (3) |
C36—Co2—C1—C2 | −109.5 (2) | C26—C27—C28—C29 | 179.8 (2) |
C36—Co2—C1—C32 | 41.9 (3) | C32—C27—C28—C29 | 1.4 (3) |
C38—Co2—C1—Co1 | −66.4 (3) | C27—C26—C25—C24 | 6.2 (4) |
C38—Co2—C1—C2 | 6.7 (3) | C5—C6—C7—C8 | 0.3 (3) |
C38—Co2—C1—C32 | 158.1 (2) | C24—C19—C20—C21 | −1.2 (3) |
C2—Co2—C1—Co1 | −73.0 (1) | C18—C19—C20—C21 | 179.4 (2) |
C2—Co2—C1—C2 | 0.0 (1) | C24—C19—C18—C17 | 51.2 (5) |
C2—Co2—C1—C32 | 151.4 (3) | C20—C19—C18—C17 | −129.4 (5) |
C37—Co2—C1—Co1 | 77.5 (2) | C6—C7—C8—C9 | 179.5 (2) |
C37—Co2—C1—C2 | 150.5 (2) | C6—C7—C8—C3 | 0.2 (3) |
C37—Co2—C1—C32 | −58.1 (3) | C11—C16—C17—C18 | −5.9 (7) |
Co2—Co1—C2—Co2 | 0.00 (2) | C15—C16—C17—C18 | 173.0 (7) |
Co2—Co1—C2—C1 | 73.0 (1) | C17—C16—C11—C10 | 6.9 (3) |
Co2—Co1—C2—C3 | −134.7 (3) | C17—C16—C11—C12 | 179.3 (2) |
C35—Co1—C2—Co2 | −56.4 (3) | C15—C16—C11—C10 | −172.0 (2) |
C35—Co1—C2—C1 | 16.7 (3) | C15—C16—C11—C12 | 0.3 (3) |
C35—Co1—C2—C3 | 169.0 (2) | C17—C16—C15—C14 | −178.6 (2) |
C33—Co1—C2—Co2 | −172.8 (2) | C11—C16—C15—C14 | 0.3 (3) |
C33—Co1—C2—C1 | −99.8 (2) | C19—C20—C21—C22 | 0.3 (4) |
C33—Co1—C2—C3 | 52.5 (3) | C16—C17—C18—C19 | −13.8 (10) |
C1—Co1—C2—Co2 | −73.0 (1) | C9—C8—C3—C2 | −0.2 (3) |
C1—Co1—C2—C1 | 0.0 (1) | C9—C8—C3—C4 | 179.8 (2) |
C1—Co1—C2—C3 | 152.3 (3) | C7—C8—C3—C2 | 179.2 (2) |
C34—Co1—C2—Co2 | 83.7 (2) | C7—C8—C3—C4 | −0.8 (3) |
C34—Co1—C2—C1 | 156.8 (2) | C16—C11—C10—C9 | −103.8 (3) |
C34—Co1—C2—C3 | −50.9 (3) | C12—C11—C10—C9 | 84.0 (3) |
Co2—Co1—C35—O3 | −31.3 (4) | C16—C11—C12—C13 | −0.4 (3) |
C2—Co1—C35—O3 | 10.3 (4) | C10—C11—C12—C13 | 171.9 (2) |
C33—Co1—C35—O3 | 125.6 (4) | C5—C4—C3—C2 | −179.1 (2) |
C1—Co1—C35—O3 | 21.1 (4) | C5—C4—C3—C8 | 0.9 (3) |
C34—Co1—C35—O3 | −130.1 (4) | C13—C14—C15—C16 | −0.8 (3) |
Co2—Co1—C33—O1 | −23.8 (7) | C15—C14—C13—C12 | 0.8 (3) |
C2—Co1—C33—O1 | −12.8 (7) | C1—C32—C31—C30 | −177.3 (2) |
C35—Co1—C33—O1 | −155.0 (7) | C27—C32—C31—C30 | 1.1 (3) |
C1—Co1—C33—O1 | −53.0 (7) | C30—C29—C28—C27 | 0.3 (3) |
C34—Co1—C33—O1 | 96.2 (7) | C14—C13—C12—C11 | −0.2 (3) |
Co2—Co1—C1—Co2 | 0.00 (2) | C24—C23—C22—C21 | −1.1 (3) |
Co2—Co1—C1—C2 | −73.9 (1) | C20—C21—C22—C23 | 0.8 (4) |
Co2—Co1—C1—C32 | 136.0 (3) |
Symmetry codes: (i) −x+2, y−1/2, −z+1/2; (ii) −x+2, −y, −z+1; (iii) −x+2, −y+1, −z+1; (iv) −x+1, y−1/2, −z+1/2; (v) −x+1, y+1/2, −z+1/2; (vi) −x+1, −y+1, −z+1; (vii) x, y−1, z; (viii) x, −y+1/2, z−1/2; (ix) −x+2, y+1/2, −z+1/2; (x) x, y+1, z; (xi) x, −y+1/2, z+1/2; (xii) −x+1, −y+2, −z+1. |