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The experimental charge-density distribution of the dinuclear cobalt(II) complex [Co2(sym-hmp)2](BPh4)2·2H2O·2C3H6O was determined at 100 K. When decreasing the temperature, the magnetic susceptibility of this complex deviates from Curie law because of anti-ferromagnetic exchange interactions, but the susceptibility increases sharply at low temperature (< 20 K). To explain this magnetic behaviour a tilt angle between the Co-atom environments was previously theoretically predicted. The structure and experimental charge density determined in this study show a tilt angle. The calculated value, based on the 100 K experimental d-orbital model, is in agreement with the theoretical one.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S0108768111022671/gw5014sup1.cif
Contains datablock I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S0108768111022671/gw5014Isup2.hkl
Contains datablock I

pdf

Portable Document Format (PDF) file https://doi.org/10.1107/S0108768111022671/gw5014sup3.pdf
Extra figures and tables

CCDC reference: 842186

Computing details top

Data collection: CrysAlis PRO, Oxford Diffraction Ltd., Version 1.171.34.9 (release 08-12-2009 CrysAlis171 .NET) (compiled Dec 8 2009,17:31:18); cell refinement: CrysAlis PRO, Oxford Diffraction Ltd., Version 1.171.34.9 (release 08-12-2009 CrysAlis171 .NET) (compiled Dec 8 2009,17:31:18); data reduction: CrysAlis PRO, Oxford Diffraction Ltd., Version 1.171.34.9 (release 08-12-2009 CrysAlis171 .NET) (compiled Dec 8 2009,17:31:18); program(s) used to solve structure: SHELXS97; program(s) used to refine structure: SHELXL97.

(I) top
Crystal data top
C30H50Co2N4O6·2(C24H20B)·2(C3H6O)·2(H2O)F(000) = 3128
Mr = 1471.27Dx = 1.293 Mg m3
Monoclinic, C2/cMo Kα radiation, λ = 0.7107 Å
Hall symbol: -C 2ycCell parameters from 207312 reflections
a = 22.8118 (8) Åθ = 2.9–53.8°
b = 19.2667 (7) ŵ = 0.50 mm1
c = 17.3077 (6) ÅT = 100 K
β = 96.176 (3)°Cube, pink
V = 7562.7 (5) Å30.40 × 0.33 × 0.19 mm
Z = 4
Data collection top
SuperNova, Dual, Cu at zero, Atlas
diffractometer
46036 independent reflections
Radiation source: SuperNova (Mo) X-ray Source34641 reflections with I > 3σ
Mirror monochromatorRint = 0.048
Detector resolution: 10.4508 pixels mm-1θmax = 53.9°, θmin = 2.9°
ω scansh = 5051
Absorption correction: gaussian
CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.34.9 (release 08-12-2009 CrysAlis171 .NET) (compiled Dec 8 2009,17:31:18) Numerical absorption correction based on gaussian integration over a multifaceted crystal model
k = 4343
Tmin = 0.817, Tmax = 0.911l = 3939
830189 measured reflections
Refinement top
Refinement on FPrimary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: structure-invariant direct methods
R[F2 > 2σ(F2)] = 0.025Hydrogen site location: structure-invariant direct methods
wR(F2) = 0.035All H-atom parameters refined
S = 1.73Weighting scheme based on measured s.u.'s
34641 reflections(Δ/σ)max = 0.01
1683 parametersΔρmax = 1.01 e Å3
0 restraintsΔρmin = 0.53 e Å3
1 constraint
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
CO100.275760 (1)0.250000.009692 (1)
CO200.108070 (1)0.250000.009690 (1)
B0.21095 (2)0.48449 (3)0.54175 (3)0.013110 (1)
O10.00972 (2)0.19142 (2)0.18004 (2)0.011220 (1)
O50.08965 (2)0.30308 (2)0.24018 (2)0.015250 (1)
O60.08230 (2)0.08412 (2)0.31517 (2)0.015128 (1)
O70.16083 (2)0.18235 (2)0.36456 (3)0.020625 (1)
O80.18031 (2)0.21879 (3)0.21435 (3)0.02286 (1)
N10.02545 (2)0.33887 (2)0.14456 (2)0.012773 (1)
N40.04510 (2)0.04223 (2)0.16917 (2)0.012510 (1)
C10.01519 (2)0.18993 (2)0.10396 (2)0.010592 (1)
C20.01416 (2)0.23923 (2)0.05333 (3)0.012007 (1)
C30.00785 (2)0.23639 (2)0.02579 (3)0.014390 (1)
C40.02663 (2)0.18593 (2)0.05764 (3)0.014876 (1)
C50.05551 (2)0.13750 (2)0.00686 (3)0.013968 (1)
C60.05032 (2)0.13889 (2)0.07304 (2)0.011790 (1)
C70.05493 (2)0.29148 (3)0.08388 (3)0.013799 (1)
C100.02086 (2)0.37868 (3)0.11076 (3)0.01743 (1)
C110.03114 (3)0.18474 (3)0.14386 (3)0.02249 (1)
C120.08373 (2)0.08845 (2)0.12748 (3)0.013552 (1)
C130.08284 (2)0.00566 (3)0.21974 (3)0.017795 (1)
C150.00732 (2)0.00104 (3)0.11191 (3)0.016947 (1)
C230.06968 (2)0.38900 (3)0.16749 (3)0.01814 (1)
C240.11781 (2)0.35307 (3)0.29322 (3)0.01877 (1)
C290.11949 (2)0.03329 (3)0.28448 (3)0.01838 (1)
C1010.17594 (2)0.53141 (2)0.47193 (3)0.012660 (1)
C1020.17081 (2)0.51433 (2)0.39256 (3)0.013983 (1)
C1030.13489 (2)0.55192 (3)0.33654 (3)0.015810 (1)
C1040.10308 (2)0.60898 (3)0.35858 (3)0.01761 (1)
C1050.10832 (2)0.62884 (3)0.43661 (3)0.01883 (1)
C1060.14422 (2)0.59061 (3)0.49141 (3)0.016388 (1)
C1070.25782 (2)0.43104 (2)0.50582 (3)0.013487 (1)
C1080.31867 (2)0.44374 (3)0.50611 (3)0.01695 (1)
C1090.35678 (2)0.39705 (3)0.47456 (3)0.02082 (1)
C1100.33526 (2)0.33547 (3)0.44006 (3)0.02061 (1)
C1110.27516 (3)0.32137 (3)0.43792 (3)0.01946 (1)
C1120.23781 (2)0.36808 (3)0.47043 (3)0.01677 (1)
C1130.16138 (2)0.43859 (3)0.58286 (3)0.015597 (1)
C1140.17760 (3)0.38061 (3)0.62972 (3)0.02259 (1)
C1150.13690 (3)0.34169 (3)0.66677 (4)0.02843 (1)
C1160.07752 (3)0.36053 (4)0.65905 (3)0.02959 (1)
C1170.05956 (3)0.41771 (4)0.61351 (4)0.02829 (1)
C1180.10084 (2)0.45500 (3)0.57606 (3)0.02118 (1)
C1190.24499 (2)0.53845 (2)0.60562 (3)0.013896 (1)
C1200.28055 (2)0.59229 (3)0.58066 (3)0.01791 (1)
C1210.30970 (3)0.64029 (3)0.63165 (3)0.02155 (1)
C1220.30395 (2)0.63665 (3)0.71121 (4)0.02274 (1)
C1230.26890 (2)0.58448 (3)0.73808 (3)0.02221 (1)
C1240.24023 (2)0.53662 (3)0.68596 (3)0.01773 (1)
C1250.18016 (3)0.24580 (4)0.08053 (4)0.02696 (1)
C1260.20242 (2)0.20916 (3)0.15388 (3)0.01951 (1)
C1270.25152 (4)0.15962 (6)0.15174 (5)0.05276 (3)
H10.1839 (6)0.1891 (6)0.3241 (8)0.035 (3)*
H20.1858 (5)0.1671 (6)0.4059 (7)0.042 (3)*
H30.0303 (4)0.2732 (5)0.0621 (5)0.031 (2)*
H50.0823 (4)0.0993 (5)0.0283 (5)0.035 (2)*
H7A0.0748 (4)0.3216 (4)0.0369 (5)0.030 (2)*
H7B0.0882 (4)0.2649 (4)0.1093 (5)0.027 (2)*
H10A0.0405 (4)0.4137 (5)0.1525 (5)0.033 (2)*
H10B0.0537 (4)0.3443 (5)0.0954 (5)0.036 (2)*
H10C0.0023 (4)0.4054 (5)0.0601 (5)0.042 (2)*
H11A0.0615 (4)0.1469 (5)0.1591 (6)0.047 (3)*
H11B0.0105 (5)0.1722 (6)0.1740 (7)0.057 (3)*
H11C0.0477 (5)0.2324 (6)0.1624 (6)0.064 (3)*
H12A0.1104 (4)0.1165 (4)0.1708 (5)0.027 (2)*
H12B0.1117 (4)0.0570 (5)0.0960 (5)0.036 (2)*
H13A0.1115 (4)0.0341 (5)0.1868 (5)0.039 (2)*
H13B0.0537 (4)0.0406 (5)0.2430 (5)0.030 (2)*
H15A0.0209 (4)0.0340 (5)0.0764 (5)0.032 (2)*
H15B0.0189 (4)0.0326 (5)0.1417 (5)0.037 (2)*
H15C0.0335 (4)0.0283 (5)0.0775 (5)0.039 (2)*
H23A0.0468 (4)0.4243 (5)0.2068 (5)0.030 (2)*
H23B0.0887 (4)0.4168 (5)0.1179 (5)0.038 (2)*
H24A0.1404 (4)0.3906 (5)0.2617 (5)0.043 (2)*
H24B0.1479 (4)0.3275 (5)0.3339 (6)0.033 (2)*
H29A0.1560 (4)0.0589 (5)0.2631 (5)0.030 (2)*
H29B0.1351 (4)0.0019 (5)0.3281 (5)0.042 (2)*
H1020.1941 (4)0.4715 (5)0.3751 (5)0.032 (2)*
H1030.1321 (4)0.5373 (5)0.2778 (5)0.041 (2)*
H1040.0756 (4)0.6369 (5)0.3168 (6)0.037 (2)*
H1050.0852 (4)0.6729 (5)0.4540 (6)0.049 (2)*
H1060.1471 (4)0.6057 (5)0.5502 (6)0.038 (2)*
H1080.3374 (4)0.4893 (5)0.5327 (5)0.043 (2)*
H1090.4020 (4)0.4079 (5)0.4782 (6)0.053 (3)*
H1100.3638 (5)0.2999 (5)0.4180 (6)0.051 (3)*
H1110.2577 (4)0.2748 (5)0.4134 (6)0.050 (2)*
H1120.1931 (4)0.3546 (5)0.4700 (6)0.040 (2)*
H1140.2230 (5)0.3665 (6)0.6366 (7)0.042 (3)*
H1150.1521 (5)0.2993 (5)0.7008 (7)0.055 (3)*
H1160.0492 (5)0.3283 (6)0.6871 (7)0.065 (3)*
H1170.0164 (4)0.4373 (5)0.6055 (6)0.064 (3)*
H1180.0849 (4)0.4978 (5)0.5418 (6)0.044 (2)*
H1200.2848 (4)0.5969 (5)0.5207 (6)0.037 (2)*
H1210.3361 (5)0.6784 (5)0.6092 (6)0.049 (2)*
H1220.3261 (4)0.6724 (5)0.7506 (6)0.050 (2)*
H1230.2645 (4)0.5807 (5)0.7977 (6)0.048 (2)*
H1240.2147 (4)0.4971 (5)0.7083 (5)0.038 (2)*
H1250.2065 (6)0.2904 (7)0.0766 (8)0.071 (4)*
H1260.1369 (5)0.2632 (6)0.0850 (7)0.064 (3)*
H1270.1817 (5)0.2114 (6)0.0342 (7)0.077 (3)*
H1280.2847 (9)0.1870 (9)0.125 (1)0.129 (7)*
H1290.2657 (7)0.1373 (8)0.2070 (9)0.083 (4)*
H1300.2307 (9)0.1158 (10)0.118 (1)0.087 (6)*
H010.1175 (5)0.2712 (5)0.2265 (6)0.027 (2)*
H020.1068 (5)0.1192 (6)0.3372 (6)0.030 (3)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
CO10.00984 (3)0.00775 (3)0.01153 (3)00.00262 (2)0
CO20.01236 (3)0.00768 (3)0.00867 (3)00.00106 (2)0
B0.0130 (2)0.0128 (2)0.0132 (2)0.00008 (15)0.0006 (1)0.0005 (1)
O10.0154 (1)0.0091 (1)0.0091 (1)0.00122 (10)0.00174 (9)0.00040 (9)
O50.0110 (1)0.0165 (1)0.0183 (1)0.0006 (1)0.0036 (1)0.0029 (1)
O60.0153 (1)0.0154 (1)0.0140 (1)0.0033 (1)0.0030 (1)0.0029 (1)
O70.0181 (2)0.0235 (2)0.0199 (2)0.00009 (14)0.0004 (1)0.0027 (1)
O80.0186 (2)0.0276 (2)0.0227 (2)0.0065 (2)0.0066 (1)0.0005 (2)
N10.0127 (1)0.0099 (1)0.0159 (2)0.0017 (1)0.0043 (1)0.0023 (1)
N40.0169 (2)0.0095 (1)0.0106 (1)0.0018 (1)0.0018 (1)0.0005 (1)
C10.0121 (1)0.0102 (1)0.0093 (1)0.0008 (1)0.0010 (1)0.0008 (1)
C20.0132 (2)0.0116 (2)0.0111 (1)0.0010 (1)0.0012 (1)0.0023 (1)
C30.0183 (2)0.0138 (2)0.0108 (2)0.0004 (1)0.0009 (1)0.0025 (1)
C40.0204 (2)0.0144 (2)0.0097 (1)0.0010 (1)0.0021 (1)0.0006 (1)
C50.0179 (2)0.0133 (2)0.0106 (2)0.0004 (1)0.0026 (1)0.0010 (1)
C60.0139 (2)0.0111 (2)0.0102 (1)0.0013 (1)0.0011 (1)0.0004 (1)
C70.0123 (2)0.0138 (2)0.0152 (2)0.0023 (1)0.0015 (1)0.0029 (1)
C100.0187 (2)0.0139 (2)0.0199 (2)0.0018 (2)0.0063 (2)0.0037 (2)
C110.0348 (3)0.0220 (2)0.0106 (2)0.0006 (2)0.0042 (2)0.0008 (2)
C120.0140 (2)0.0133 (2)0.0130 (2)0.0030 (1)0.00006 (13)0.0005 (1)
C130.0261 (2)0.0123 (2)0.0142 (2)0.0071 (2)0.0026 (2)0.0003 (1)
C150.0242 (2)0.0127 (2)0.0133 (2)0.0013 (2)0.0019 (2)0.0028 (1)
C230.0190 (2)0.0129 (2)0.0228 (2)0.0061 (2)0.0069 (2)0.0036 (2)
C240.0135 (2)0.0209 (2)0.0221 (2)0.0065 (2)0.0053 (2)0.0035 (2)
C290.0200 (2)0.0194 (2)0.0149 (2)0.0086 (2)0.0042 (2)0.0013 (2)
C1010.0118 (2)0.0132 (2)0.0128 (2)0.00001 (13)0.0003 (1)0.0005 (1)
C1020.0155 (2)0.0129 (2)0.0133 (2)0.0012 (1)0.0006 (1)0.0007 (1)
C1030.0170 (2)0.0167 (2)0.0134 (2)0.0017 (1)0.00006 (14)0.0012 (1)
C1040.0150 (2)0.0212 (2)0.0163 (2)0.0024 (2)0.0003 (1)0.0036 (2)
C1050.0171 (2)0.0218 (2)0.0174 (2)0.0072 (2)0.0019 (2)0.0015 (2)
C1060.0161 (2)0.0183 (2)0.0145 (2)0.0050 (2)0.0010 (1)0.0009 (1)
C1070.0135 (2)0.0130 (2)0.0137 (2)0.0004 (1)0.0008 (1)0.0004 (1)
C1080.0147 (2)0.0175 (2)0.0186 (2)0.0018 (2)0.0037 (1)0.0017 (2)
C1090.0154 (2)0.0242 (2)0.0230 (2)0.0002 (2)0.0063 (2)0.0025 (2)
C1100.0201 (2)0.0209 (2)0.0209 (2)0.0041 (2)0.0054 (2)0.0026 (2)
C1110.0209 (2)0.0161 (2)0.0212 (2)0.0019 (2)0.0029 (2)0.0044 (2)
C1120.0154 (2)0.0150 (2)0.0196 (2)0.00002 (15)0.0011 (1)0.0038 (2)
C1130.0174 (2)0.0147 (2)0.0147 (2)0.0026 (1)0.0032 (1)0.0012 (1)
C1140.0304 (3)0.0176 (2)0.0199 (2)0.0004 (2)0.0064 (2)0.0031 (2)
C1150.0452 (4)0.0206 (2)0.0197 (2)0.0103 (2)0.0090 (2)0.0005 (2)
C1160.0383 (3)0.0331 (3)0.0176 (2)0.0220 (3)0.0082 (2)0.0064 (2)
C1170.0225 (2)0.0395 (3)0.0231 (2)0.0154 (2)0.0066 (2)0.0046 (2)
C1180.0159 (2)0.0264 (2)0.0213 (2)0.0056 (2)0.0039 (2)0.0011 (2)
C1190.0134 (2)0.0137 (2)0.0141 (2)0.0004 (1)0.0008 (1)0.0017 (1)
C1200.0202 (2)0.0148 (2)0.0179 (2)0.0031 (2)0.0035 (2)0.0009 (2)
C1210.0224 (2)0.0156 (2)0.0254 (2)0.0032 (2)0.0058 (2)0.0016 (2)
C1220.0205 (2)0.0215 (2)0.0253 (2)0.00015 (18)0.0039 (2)0.0094 (2)
C1230.0183 (2)0.0294 (3)0.0185 (2)0.0005 (2)0.0010 (2)0.0105 (2)
C1240.0148 (2)0.0233 (2)0.0150 (2)0.0007 (2)0.0021 (1)0.0053 (2)
C1250.0244 (3)0.0296 (3)0.0265 (3)0.0003 (2)0.0022 (2)0.0074 (2)
C1260.0155 (2)0.0228 (2)0.0202 (2)0.0047 (2)0.0030 (2)0.0006 (2)
C1270.0496 (5)0.0811 (7)0.0275 (3)0.0498 (5)0.0074 (3)0.0005 (4)
Geometric parameters (Å, º) top
CO1—O12.0526 (3)C29—H29B1.047 (9)
CO1—O52.1360 (3)C29—H29A1.069 (9)
CO1—N12.2176 (4)C101—C1021.4051 (6)
CO2—O12.0377 (3)C101—C1061.4108 (7)
CO2—O62.1341 (4)C102—C1031.4017 (7)
CO2—N42.2213 (4)C102—H1021.043 (9)
B—C1011.6455 (7)C103—C1041.3929 (7)
B—C1191.6497 (7)C103—H1031.051 (9)
B—C1071.6533 (7)C104—C1051.3964 (7)
B—C1131.6553 (7)C104—H1041.053 (10)
O1—C11.3364 (5)C105—C1061.3949 (7)
O5—C241.4340 (6)C105—H1051.059 (10)
O5—H010.93 (1)C106—H1061.054 (9)
O6—C291.4346 (6)C107—C1081.4089 (7)
O6—H020.93 (1)C107—C1121.4124 (7)
O7—H20.91 (1)C108—C1091.4019 (7)
O7—H10.93 (1)C108—H1081.059 (9)
O8—C1261.2238 (7)C109—C1101.3935 (8)
N1—C71.4956 (6)C109—H1091.05 (1)
N1—C101.4765 (6)C110—C1111.3943 (8)
N1—C231.4814 (6)C110—H1101.045 (10)
N4—C131.4821 (6)C111—C1121.3984 (7)
N4—C121.4925 (6)C111—H1111.052 (9)
N4—C151.4733 (6)C112—H1121.052 (9)
C1—C61.4100 (6)C113—C1141.4064 (8)
C1—C21.4114 (6)C113—C1181.4092 (8)
C2—C71.5045 (6)C114—C1151.4015 (8)
C2—C31.3933 (6)C114—H1141.07 (1)
C3—C41.4005 (7)C115—C1161.395 (1)
C3—H31.045 (9)C115—H1151.04 (1)
C4—C51.3974 (7)C116—C1171.391 (1)
C4—C111.5070 (7)C116—H1161.05 (1)
C5—C61.4008 (6)C117—C1181.3981 (8)
C5—H51.050 (9)C117—H1171.049 (9)
C6—C121.5027 (6)C118—H1181.057 (10)
C7—H7B1.050 (8)C119—C1241.4068 (7)
C7—H7A1.061 (9)C119—C1201.4127 (7)
C10—H10A1.053 (9)C120—C1211.3965 (7)
C10—H10B1.055 (9)C120—H1201.057 (9)
C10—H10C1.064 (9)C121—C1221.3990 (9)
C11—H11C1.05 (1)C121—H1211.05 (1)
C11—H11A1.06 (1)C122—C1231.3949 (9)
C11—H11B1.06 (1)C122—H1221.059 (10)
C12—H12A1.060 (8)C123—C1241.4017 (7)
C12—H12B1.070 (9)C123—H1231.051 (10)
C13—C291.5219 (7)C124—H1241.056 (9)
C13—H13B1.055 (9)C125—C1261.4931 (8)
C13—H13A1.064 (9)C125—H1271.04 (1)
C15—H15C1.053 (9)C125—H1261.05 (1)
C15—H15A1.053 (9)C125—H1251.05 (1)
C15—H15B1.055 (9)C126—C1271.4749 (9)
C23—H23A1.059 (9)C127—H1291.07 (2)
C23—H23B1.063 (9)C127—H1281.07 (2)
C24—H24B1.051 (10)C127—H1301.10 (2)
C24—H24A1.070 (9)
CO1—O1—CO2104.35 (2)C101—B—C113108.01 (4)
CO1—O1—C1128.74 (4)C102—C101—C106115.60 (4)
CO1—O5—C24118.78 (3)C102—C103—C104120.09 (5)
CO1—O5—H01122.9 (8)C102—C103—H103120.1 (6)
CO1—N1—C7107.54 (3)C103—C104—C105119.22 (5)
CO1—N1—C10118.41 (3)C103—C104—H104120.3 (6)
CO1—N1—C23105.23 (3)C103—C102—H102119.1 (6)
CO2—O1—C1126.60 (4)C104—C103—H103119.8 (6)
CO2—O6—C29118.27 (3)C104—C105—C106119.72 (4)
CO2—O6—H02121.0 (8)C104—C105—H105120.1 (6)
CO2—N4—C13105.22 (3)C105—C106—H106118.8 (6)
CO2—N4—C12107.53 (3)C105—C104—H104120.4 (6)
CO2—N4—C15117.02 (4)C106—C105—H105120.2 (6)
B—C101—C102124.89 (6)C107—C108—C109122.62 (5)
B—C101—C106119.31 (4)C107—C108—H108119.8 (6)
B—C119—C124124.45 (4)C107—C112—C111123.00 (6)
B—C119—C120120.15 (4)C107—C112—H112118.8 (6)
B—C107—C108124.56 (4)C107—B—C119111.57 (3)
B—C107—C112120.40 (5)C107—B—C113109.17 (4)
B—C113—C114121.51 (5)C108—C107—C112115.03 (5)
B—C113—C118123.56 (6)C108—C109—C110120.57 (7)
O1—CO2—O6109.80 (2)C108—C109—H109119.7 (6)
O1—CO2—N489.34 (1)C109—C110—C111118.51 (6)
O1—CO1—O589.03 (1)C109—C110—H110120.7 (6)
O1—CO1—N189.08 (1)C109—C108—H108117.6 (6)
O1—C1—C6120.40 (4)C110—C109—H109119.7 (6)
O1—C1—C2120.59 (5)C110—C111—C112120.25 (7)
O5—CO1—N188.14 (1)C110—C111—H111120.4 (6)
O5—C24—H24B109.2 (6)C111—C110—H110120.8 (7)
O5—C24—H24A109.5 (5)C111—C112—H112118.1 (6)
O6—CO2—N476.63 (1)C112—C111—H111119.3 (6)
O6—C29—C13108.01 (4)C113—C114—C115122.87 (6)
O6—C29—H29B110.1 (5)C113—C114—H114117.3 (7)
O6—C29—H29A109.1 (5)C113—C118—C117123.30 (7)
O8—C126—C127120.23 (6)C113—C118—H118119.8 (6)
O8—C126—C125121.45 (7)C113—B—C119110.04 (4)
N1—C7—C2114.02 (5)C114—C113—C118114.90 (6)
N1—C7—H7B107.1 (5)C114—C115—C116120.09 (9)
N1—C7—H7A109.1 (5)C114—C115—H115118.7 (7)
N1—C10—H10A109.3 (5)C115—C116—C117118.98 (7)
N1—C10—H10B109.4 (5)C115—C116—H116116.1 (7)
N1—C10—H10C109.8 (5)C115—C114—H114119.8 (7)
N1—C23—H23A106.7 (5)C116—C117—C118119.85 (7)
N1—C23—H23B110.1 (5)C116—C117—H117125.2 (6)
N4—C13—C29111.47 (4)C116—C115—H115121.2 (7)
N4—C13—H13B105.9 (5)C117—C116—H116124.8 (8)
N4—C13—H13A110.8 (5)C117—C118—H118116.9 (6)
N4—C12—C6113.76 (4)C118—C117—H117114.9 (6)
N4—C12—H12A106.6 (5)C119—C124—C123122.64 (5)
N4—C12—H12B108.8 (5)C119—C124—H124119.0 (6)
N4—C15—H15C110.1 (5)C119—C120—C121122.89 (5)
N4—C15—H15A110.1 (5)C119—C120—H120118.6 (6)
N4—C15—H15B108.9 (5)C120—C119—C124115.38 (5)
C1—C6—C12118.93 (5)C120—C121—C122120.01 (5)
C1—C6—C5119.98 (5)C120—C121—H121118.9 (6)
C1—C2—C7120.13 (4)C121—C120—H120118.5 (6)
C1—C2—C3119.44 (5)C121—C122—C123118.82 (6)
C2—C1—C6119.01 (4)C121—C122—H122120.9 (6)
C2—C7—H7B108.9 (5)C122—C123—C124120.26 (7)
C2—C7—H7A109.0 (5)C122—C123—H123119.8 (6)
C2—C3—C4122.41 (5)C122—C121—H121121.1 (7)
C2—C3—H3117.9 (6)C123—C122—H122120.3 (6)
C3—C2—C7120.31 (5)C123—C124—H124118.4 (6)
C3—C4—C5117.56 (5)C124—C123—H123120.0 (6)
C3—C4—C11120.10 (5)C125—C126—C127118.31 (6)
C4—C5—C6121.61 (4)C126—C127—H129113.4 (9)
C4—C5—H5119.9 (6)C126—C127—H128105 (1)
C4—C3—H3119.7 (6)C126—C127—H130103 (1)
C4—C11—H11C110.7 (6)C126—C125—H127108.4 (7)
C4—C11—H11A111.9 (6)C126—C125—H126108.9 (7)
C4—C11—H11B109.7 (6)C126—C125—H125107.2 (8)
C5—C4—C11122.34 (6)H1—O7—H2106 (1)
C5—C6—C12121.04 (4)H7A—C7—H7B108.6 (7)
C6—C12—H12A109.1 (5)H10A—C10—H10B108.2 (7)
C6—C12—H12B109.7 (5)H10A—C10—H10C111.0 (8)
C6—C5—H5118.5 (6)H10B—C10—H10C109.0 (7)
C7—N1—C10109.01 (3)H11A—C11—H11C105.0 (9)
C7—N1—C23108.57 (4)H11A—C11—H11B107.2 (9)
C10—N1—C23107.72 (4)H11B—C11—H11C112.2 (9)
C12—N4—C13108.74 (4)H12A—C12—H12B108.7 (7)
C12—N4—C15109.23 (4)H13A—C13—H13B108.9 (7)
C13—N4—C15108.81 (4)H15A—C15—H15C110.1 (7)
C13—C29—H29B109.2 (5)H15A—C15—H15B108.2 (7)
C13—C29—H29A111.1 (5)H15B—C15—H15C109.5 (7)
C24—O5—H01109.5 (7)H23A—C23—H23B109.0 (7)
C29—O6—H02107.1 (7)H24A—C24—H24B110.1 (8)
C29—C13—H13B110.6 (5)H29A—C29—H29B109.4 (7)
C29—C13—H13A109.2 (5)H125—C125—H127114 (1)
C101—C102—C103122.43 (6)H125—C125—H126107 (1)
C101—C102—H102118.5 (6)H126—C125—H127111.6 (10)
C101—C106—C105122.89 (5)H128—C127—H129115 (1)
C101—C106—H106118.3 (6)H128—C127—H130116 (2)
C101—B—C119107.58 (4)H129—C127—H130104 (1)
C101—B—C107110.39 (4)
CO1—O1—CO2—O684.98 (1)C12—N4—C15—H15C58.3 (5)
CO1—O1—CO2—N4160.50 (1)C12—N4—C15—H15A63.2 (5)
CO1—O1—C1—C6146.53 (3)C12—N4—C15—H15B178.3 (7)
CO1—O1—C1—C233.61 (3)C12—C6—C5—H51.9 (5)
CO1—O5—C24—H24B106.4 (6)C13—N4—C12—H12A60.7 (5)
CO1—O5—C24—H24A133.0 (7)C13—N4—C12—H12B56.4 (5)
CO1—N1—C7—C268.64 (3)C13—N4—C15—H15C60.3 (5)
CO1—N1—C7—H7B51.8 (5)C13—N4—C15—H15A178.2 (7)
CO1—N1—C7—H7A169.2 (6)C13—N4—C15—H15B59.7 (6)
CO1—N1—C10—H10A59.2 (5)C13—C29—O6—H02155.3 (8)
CO1—N1—C10—H10B59.2 (5)C15—N4—C13—C29175.39 (4)
CO1—N1—C10—H10C178.8 (7)C15—N4—C13—H13B55.1 (5)
CO1—N1—C23—H23A69.7 (5)C15—N4—C13—H13A62.8 (5)
CO1—N1—C23—H23B172.1 (7)C15—N4—C12—H12A179.3 (6)
CO2—O1—CO1—O5115.17 (2)C15—N4—C12—H12B62.2 (5)
CO2—O1—CO1—N1156.67 (1)C23—N1—C7—H7B61.5 (5)
CO2—O1—C1—C640.90 (3)C23—N1—C7—H7A55.8 (5)
CO2—O1—C1—C2138.95 (3)C23—N1—C10—H10A59.9 (5)
CO2—O6—C29—C1314.37 (3)C23—N1—C10—H10B178.3 (7)
CO2—O6—C29—H29B133.5 (7)C23—N1—C10—H10C62.1 (5)
CO2—O6—C29—H29A106.5 (5)C101—C102—C103—C1040.66 (4)
CO2—N4—C13—C2949.23 (3)C101—C102—C103—H103179.6 (7)
CO2—N4—C13—H13B71.1 (5)C101—C106—C105—C1040.39 (5)
CO2—N4—C13—H13A171.0 (7)C101—C106—C105—H105179.8 (7)
CO2—N4—C12—C667.51 (3)C101—B—C119—C124128.17 (5)
CO2—N4—C12—H12A52.8 (5)C101—B—C119—C12049.94 (4)
CO2—N4—C12—H12B169.8 (6)C101—B—C107—C10898.16 (4)
CO2—N4—C15—H15C179.3 (7)C101—B—C107—C11280.64 (4)
CO2—N4—C15—H15A59.2 (5)C101—B—C113—C114162.93 (4)
CO2—N4—C15—H15B59.3 (5)C101—B—C113—C11818.98 (4)
B—C101—C102—C103172.52 (5)C102—C101—C106—C1052.11 (4)
B—C101—C102—H1026.4 (5)C102—C101—C106—H106179.4 (7)
B—C101—C106—C105172.96 (5)C102—C101—B—C119141.71 (4)
B—C101—C106—H1065.6 (5)C102—C101—B—C10719.75 (4)
B—C119—C124—C123178.53 (5)C102—C101—B—C11399.54 (4)
B—C119—C124—H1242.6 (5)C102—C103—C104—C1051.19 (5)
B—C119—C120—C121178.91 (5)C102—C103—C104—H104179.1 (8)
B—C119—C120—H1200.2 (5)C103—C104—C105—C1061.31 (5)
B—C107—C108—C109179.64 (5)C103—C104—C105—H105178.5 (7)
B—C107—C108—H1082.6 (5)C103—C102—C101—C1062.24 (4)
B—C107—C112—C111178.93 (5)C104—C103—C102—H102179.6 (7)
B—C107—C112—H1123.2 (5)C104—C105—C106—H106178.9 (7)
B—C113—C114—C115178.48 (6)C105—C104—C103—H103178.5 (7)
B—C113—C114—H1141.5 (6)C106—C101—C102—H102178.8 (7)
B—C113—C118—C117177.31 (6)C106—C101—B—C11943.71 (4)
B—C113—C118—H1181.9 (5)C106—C101—B—C107165.67 (4)
O1—CO2—O6—C2993.53 (3)C106—C101—B—C11375.04 (4)
O1—CO2—O6—H0241.9 (7)C106—C105—C104—H104178.9 (8)
O1—CO2—N4—C13141.12 (3)C107—C108—C109—C1100.91 (5)
O1—CO2—N4—C1225.33 (3)C107—C108—C109—H109177.6 (8)
O1—CO2—N4—C1597.95 (3)C107—C112—C111—C1100.64 (5)
O1—CO1—O5—C24165.42 (3)C107—C112—C111—H111178.7 (7)
O1—CO1—O5—H0121.4 (7)C107—B—C119—C124110.62 (4)
O1—CO1—N1—C730.23 (3)C107—B—C119—C12071.28 (4)
O1—CO1—N1—C1093.77 (3)C107—B—C113—C11442.87 (4)
O1—CO1—N1—C23145.84 (3)C107—B—C113—C118139.04 (4)
O1—C1—C6—C122.90 (4)C108—C107—C112—C1110.03 (5)
O1—C1—C6—C5179.62 (5)C108—C107—C112—H112177.9 (7)
O1—C1—C2—C73.69 (4)C108—C107—B—C11921.41 (4)
O1—C1—C2—C3179.81 (5)C108—C107—B—C113143.25 (4)
O5—CO1—O1—C170.98 (3)C108—C109—C110—C1110.21 (5)
O5—CO1—N1—C7119.29 (3)C108—C109—C110—H110178.2 (8)
O5—CO1—N1—C104.72 (3)C109—C110—C111—C1120.53 (5)
O5—CO1—N1—C23125.11 (3)C109—C110—C111—H111178.6 (7)
O6—CO2—O1—C1101.00 (3)C109—C108—C107—C1120.79 (5)
O6—CO2—N4—C1330.58 (3)C110—C109—C108—H108178.7 (7)
O6—CO2—N4—C1285.21 (3)C110—C111—C112—H112177.3 (7)
O6—CO2—N4—C15151.51 (3)C111—C110—C109—H109178.3 (8)
O6—C29—C13—N442.87 (4)C112—C107—C108—H108178.6 (7)
O6—C29—C13—H13B74.6 (5)C112—C107—B—C119159.79 (4)
O6—C29—C13—H13A165.6 (6)C112—C107—B—C11337.95 (4)
O8—C126—C127—H1293.2 (9)C112—C111—C110—H110177.4 (8)
O8—C126—C127—H128130 (1)C113—C114—C115—C1161.06 (5)
O8—C126—C127—H130108 (1)C113—C114—C115—H115179.9 (8)
O8—C126—C125—H127142.2 (7)C113—C118—C117—C1161.20 (5)
O8—C126—C125—H12620.5 (7)C113—C118—C117—H117177.0 (7)
O8—C126—C125—H12594.7 (8)C113—B—C119—C12410.72 (4)
N1—CO1—O1—C117.18 (3)C113—B—C119—C120167.39 (4)
N1—CO1—O5—C24105.47 (3)C114—C113—C118—C1170.90 (5)
N1—CO1—O5—H01110.5 (7)C114—C113—C118—H118179.9 (7)
N1—C7—C2—C161.51 (3)C114—C113—B—C11979.89 (4)
N1—C7—C2—C3122.41 (5)C114—C115—C116—C1170.75 (7)
N4—CO2—O1—C125.48 (3)C114—C115—C116—H116178.3 (8)
N4—CO2—O6—C299.17 (3)C115—C116—C117—C1180.32 (6)
N4—CO2—O6—H02126.2 (7)C115—C116—C117—H117177.7 (7)
N4—C13—C29—H29B162.5 (6)C115—C114—C113—C1180.23 (5)
N4—C13—C29—H29A76.8 (5)C116—C117—C118—H118179.6 (7)
N4—C12—C6—C163.97 (3)C116—C115—C114—H114179.0 (9)
N4—C12—C6—C5118.57 (4)C117—C116—C115—H115179.6 (8)
C1—C6—C12—H12A54.9 (5)C118—C113—C114—H114179.8 (9)
C1—C6—C12—H12B173.9 (6)C118—C113—B—C11998.20 (4)
C1—C6—C5—C40.16 (4)C118—C117—C116—H116177.0 (8)
C1—C6—C5—H5179.3 (7)C119—C124—C123—C1220.07 (5)
C1—C2—C7—H7B58.0 (5)C119—C124—C123—H123179.1 (8)
C1—C2—C7—H7A176.3 (6)C119—C120—C121—C1220.54 (5)
C1—C2—C3—C40.22 (4)C119—C120—C121—H121178.8 (8)
C1—C2—C3—H3179.5 (7)C120—C119—C124—C1230.34 (5)
C2—C1—C6—C12177.25 (4)C120—C119—C124—H124179.2 (7)
C2—C1—C6—C50.23 (4)C120—C121—C122—C1230.09 (5)
C2—C7—N1—C1060.90 (4)C120—C121—C122—H122179.5 (8)
C2—C7—N1—C23177.99 (4)C121—C120—C119—C1240.64 (5)
C2—C3—C4—C50.30 (4)C121—C122—C123—C1240.19 (5)
C2—C3—C4—C11179.11 (5)C121—C122—C123—H123179.3 (8)
C3—C2—C1—C60.05 (4)C122—C123—C124—H124178.8 (7)
C3—C2—C7—H7B118.1 (6)C122—C121—C120—H120178.6 (7)
C3—C2—C7—H7A0.2 (5)C123—C122—C121—H121179.2 (8)
C3—C4—C5—C60.10 (4)C124—C119—C120—H120178.4 (7)
C3—C4—C5—H5179.0 (7)C124—C123—C122—H122179.2 (8)
C3—C4—C11—H11C58.2 (6)C125—C126—C127—H129178 (1)
C3—C4—C11—H11A174.9 (7)C125—C126—C127—H12851 (1)
C3—C4—C11—H11B66.2 (6)C125—C126—C127—H13071 (1)
C4—C5—C6—C12177.27 (5)C127—C126—C125—H12736.8 (7)
C4—C3—C2—C7175.89 (5)C127—C126—C125—H126158.5 (7)
C5—C4—C3—H3179.6 (7)C127—C126—C125—H12586.3 (8)
C5—C4—C11—H11C122.4 (8)H13A—C13—C29—H29B74.8 (7)
C5—C4—C11—H11A5.7 (6)H13A—C13—C29—H29A46.0 (8)
C5—C4—C11—H11B113.2 (7)H13B—C13—C29—H29B45.0 (8)
C5—C6—C12—H12A122.6 (6)H13B—C13—C29—H29A165.7 (7)
C5—C6—C12—H12B3.6 (5)H24A—C24—O5—H0178.6 (8)
C6—C1—C2—C7176.17 (4)H24B—C24—O5—H0142.0 (9)
C6—C12—N4—C13179.04 (4)H29A—C29—O6—H0234.4 (9)
C6—C12—N4—C1560.42 (4)H29B—C29—O6—H0285.6 (8)
C6—C5—C4—C11179.29 (5)H102—C102—C103—H1030.7 (8)
C7—N1—C10—H10A177.5 (7)H103—C103—C104—H1041.2 (8)
C7—N1—C10—H10B64.1 (5)H104—C104—C105—H1051.3 (8)
C7—N1—C10—H10C55.5 (5)H105—C105—C106—H1061.3 (8)
C7—N1—C23—H23A175.4 (7)H108—C108—C109—H1090.3 (8)
C7—N1—C23—H23B57.2 (6)H109—C109—C110—H1100.3 (9)
C7—C2—C3—H33.4 (5)H110—C110—C111—H1110.6 (9)
C10—N1—C7—H7B178.6 (6)H111—C111—C112—H1120.8 (8)
C10—N1—C7—H7A61.2 (5)H114—C114—C115—H1150.1 (10)
C10—N1—C23—H23A57.5 (5)H115—C115—C116—H1162.8 (10)
C10—N1—C23—H23B60.7 (5)H116—C116—C117—H1175.0 (9)
C11—C4—C5—H51.6 (5)H117—C117—C118—H1182.2 (8)
C11—C4—C3—H30.2 (5)H120—C120—C121—H1212.1 (8)
C12—N4—C13—C2965.73 (4)H121—C121—C122—H1220.2 (9)
C12—N4—C13—H13B174.0 (7)H122—C122—C123—H1230.2 (9)
C12—N4—C13—H13A56.1 (5)H123—C123—C124—H1240.3 (9)
 

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