d-Orbital orientation in a dimer cobalt complex: link to magnetic properties?

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.

Computing details

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)

Crystal data

C30H50Co2N4O6·2(C24H20B)·2(C3H6O)·2(H2O)	F(000) = 3128
Mr = 1471.27	Dx = 1.293 Mg m^−3
Monoclinic, C2/c	Mo Kα radiation, λ = 0.7107 Å
Hall symbol: -C 2yc	Cell parameters from 207312 reflections
a = 22.8118 (8) Å	θ = 2.9–53.8°
b = 19.2667 (7) Å	µ = 0.50 mm^−1
c = 17.3077 (6) Å	T = 100 K
β = 96.176 (3)°	Cube, pink
V = 7562.7 (5) Å^3	0.40 × 0.33 × 0.19 mm
Z = 4

Data collection

SuperNova, Dual, Cu at zero, Atlas diffractometer	46036 independent reflections
Radiation source: SuperNova (Mo) X-ray Source	34641 reflections with I > 3σ
Mirror monochromator	Rint = 0.048
Detector resolution: 10.4508 pixels mm^-1	θmax = 53.9°, θmin = 2.9°
ω scans	h = −50→51
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 = −43→43
Tmin = 0.817, Tmax = 0.911	l = −39→39
830189 measured reflections

Refinement

Refinement on F	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: structure-invariant direct methods
R[F^2 > 2σ(F^2)] = 0.025	Hydrogen site location: structure-invariant direct methods
wR(F^2) = 0.035	All H-atom parameters refined
S = 1.73	Weighting scheme based on measured s.u.'s
34641 reflections	(Δ/σ)max = 0.01
1683 parameters	Δρmax = 1.01 e Å^−3
0 restraints	Δρmin = −0.53 e Å^−3
1 constraint

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
CO1	0	0.275760 (1)	0.25000	0.009692 (1)
CO2	0	0.108070 (1)	0.25000	0.009690 (1)
B	0.21095 (2)	0.48449 (3)	0.54175 (3)	0.013110 (1)
O1	0.00972 (2)	0.19142 (2)	0.18004 (2)	0.011220 (1)
O5	0.08965 (2)	0.30308 (2)	0.24018 (2)	0.015250 (1)
O6	0.08230 (2)	0.08412 (2)	0.31517 (2)	0.015128 (1)
O7	0.16083 (2)	0.18235 (2)	0.36456 (3)	0.020625 (1)
O8	0.18031 (2)	0.21879 (3)	0.21435 (3)	0.02286 (1)
N1	−0.02545 (2)	0.33887 (2)	0.14456 (2)	0.012773 (1)
N4	0.04510 (2)	0.04223 (2)	0.16917 (2)	0.012510 (1)
C1	0.01519 (2)	0.18993 (2)	0.10396 (2)	0.010592 (1)
C2	−0.01416 (2)	0.23923 (2)	0.05333 (3)	0.012007 (1)
C3	−0.00785 (2)	0.23639 (2)	−0.02579 (3)	0.014390 (1)
C4	0.02663 (2)	0.18593 (2)	−0.05764 (3)	0.014876 (1)
C5	0.05551 (2)	0.13750 (2)	−0.00686 (3)	0.013968 (1)
C6	0.05032 (2)	0.13889 (2)	0.07304 (2)	0.011790 (1)
C7	−0.05493 (2)	0.29148 (3)	0.08388 (3)	0.013799 (1)
C10	0.02086 (2)	0.37868 (3)	0.11076 (3)	0.01743 (1)
C11	0.03114 (3)	0.18474 (3)	−0.14386 (3)	0.02249 (1)
C12	0.08373 (2)	0.08845 (2)	0.12748 (3)	0.013552 (1)
C13	0.08284 (2)	−0.00566 (3)	0.21974 (3)	0.017795 (1)
C15	0.00732 (2)	0.00104 (3)	0.11191 (3)	0.016947 (1)
C23	−0.06968 (2)	0.38900 (3)	0.16749 (3)	0.01814 (1)
C24	0.11781 (2)	0.35307 (3)	0.29322 (3)	0.01877 (1)
C29	0.11949 (2)	0.03329 (3)	0.28448 (3)	0.01838 (1)
C101	0.17594 (2)	0.53141 (2)	0.47193 (3)	0.012660 (1)
C102	0.17081 (2)	0.51433 (2)	0.39256 (3)	0.013983 (1)
C103	0.13489 (2)	0.55192 (3)	0.33654 (3)	0.015810 (1)
C104	0.10308 (2)	0.60898 (3)	0.35858 (3)	0.01761 (1)
C105	0.10832 (2)	0.62884 (3)	0.43661 (3)	0.01883 (1)
C106	0.14422 (2)	0.59061 (3)	0.49141 (3)	0.016388 (1)
C107	0.25782 (2)	0.43104 (2)	0.50582 (3)	0.013487 (1)
C108	0.31867 (2)	0.44374 (3)	0.50611 (3)	0.01695 (1)
C109	0.35678 (2)	0.39705 (3)	0.47456 (3)	0.02082 (1)
C110	0.33526 (2)	0.33547 (3)	0.44006 (3)	0.02061 (1)
C111	0.27516 (3)	0.32137 (3)	0.43792 (3)	0.01946 (1)
C112	0.23781 (2)	0.36808 (3)	0.47043 (3)	0.01677 (1)
C113	0.16138 (2)	0.43859 (3)	0.58286 (3)	0.015597 (1)
C114	0.17760 (3)	0.38061 (3)	0.62972 (3)	0.02259 (1)
C115	0.13690 (3)	0.34169 (3)	0.66677 (4)	0.02843 (1)
C116	0.07752 (3)	0.36053 (4)	0.65905 (3)	0.02959 (1)
C117	0.05956 (3)	0.41771 (4)	0.61351 (4)	0.02829 (1)
C118	0.10084 (2)	0.45500 (3)	0.57606 (3)	0.02118 (1)
C119	0.24499 (2)	0.53845 (2)	0.60562 (3)	0.013896 (1)
C120	0.28055 (2)	0.59229 (3)	0.58066 (3)	0.01791 (1)
C121	0.30970 (3)	0.64029 (3)	0.63165 (3)	0.02155 (1)
C122	0.30395 (2)	0.63665 (3)	0.71121 (4)	0.02274 (1)
C123	0.26890 (2)	0.58448 (3)	0.73808 (3)	0.02221 (1)
C124	0.24023 (2)	0.53662 (3)	0.68596 (3)	0.01773 (1)
C125	0.18016 (3)	0.24580 (4)	0.08053 (4)	0.02696 (1)
C126	0.20242 (2)	0.20916 (3)	0.15388 (3)	0.01951 (1)
C127	0.25152 (4)	0.15962 (6)	0.15174 (5)	0.05276 (3)
H1	0.1839 (6)	0.1891 (6)	0.3241 (8)	0.035 (3)*
H2	0.1858 (5)	0.1671 (6)	0.4059 (7)	0.042 (3)*
H3	−0.0303 (4)	0.2732 (5)	−0.0621 (5)	0.031 (2)*
H5	0.0823 (4)	0.0993 (5)	−0.0283 (5)	0.035 (2)*
H7A	−0.0748 (4)	0.3216 (4)	0.0369 (5)	0.030 (2)*
H7B	−0.0882 (4)	0.2649 (4)	0.1093 (5)	0.027 (2)*
H10A	0.0405 (4)	0.4137 (5)	0.1525 (5)	0.033 (2)*
H10B	0.0537 (4)	0.3443 (5)	0.0954 (5)	0.036 (2)*
H10C	0.0023 (4)	0.4054 (5)	0.0601 (5)	0.042 (2)*
H11A	0.0615 (4)	0.1469 (5)	−0.1591 (6)	0.047 (3)*
H11B	−0.0105 (5)	0.1722 (6)	−0.1740 (7)	0.057 (3)*
H11C	0.0477 (5)	0.2324 (6)	−0.1624 (6)	0.064 (3)*
H12A	0.1104 (4)	0.1165 (4)	0.1708 (5)	0.027 (2)*
H12B	0.1117 (4)	0.0570 (5)	0.0960 (5)	0.036 (2)*
H13A	0.1115 (4)	−0.0341 (5)	0.1868 (5)	0.039 (2)*
H13B	0.0537 (4)	−0.0406 (5)	0.2430 (5)	0.030 (2)*
H15A	−0.0209 (4)	0.0340 (5)	0.0764 (5)	0.032 (2)*
H15B	−0.0189 (4)	−0.0326 (5)	0.1417 (5)	0.037 (2)*
H15C	0.0335 (4)	−0.0283 (5)	0.0775 (5)	0.039 (2)*
H23A	−0.0468 (4)	0.4243 (5)	0.2068 (5)	0.030 (2)*
H23B	−0.0887 (4)	0.4168 (5)	0.1179 (5)	0.038 (2)*
H24A	0.1404 (4)	0.3906 (5)	0.2617 (5)	0.043 (2)*
H24B	0.1479 (4)	0.3275 (5)	0.3339 (6)	0.033 (2)*
H29A	0.1560 (4)	0.0589 (5)	0.2631 (5)	0.030 (2)*
H29B	0.1351 (4)	−0.0019 (5)	0.3281 (5)	0.042 (2)*
H102	0.1941 (4)	0.4715 (5)	0.3751 (5)	0.032 (2)*
H103	0.1321 (4)	0.5373 (5)	0.2778 (5)	0.041 (2)*
H104	0.0756 (4)	0.6369 (5)	0.3168 (6)	0.037 (2)*
H105	0.0852 (4)	0.6729 (5)	0.4540 (6)	0.049 (2)*
H106	0.1471 (4)	0.6057 (5)	0.5502 (6)	0.038 (2)*
H108	0.3374 (4)	0.4893 (5)	0.5327 (5)	0.043 (2)*
H109	0.4020 (4)	0.4079 (5)	0.4782 (6)	0.053 (3)*
H110	0.3638 (5)	0.2999 (5)	0.4180 (6)	0.051 (3)*
H111	0.2577 (4)	0.2748 (5)	0.4134 (6)	0.050 (2)*
H112	0.1931 (4)	0.3546 (5)	0.4700 (6)	0.040 (2)*
H114	0.2230 (5)	0.3665 (6)	0.6366 (7)	0.042 (3)*
H115	0.1521 (5)	0.2993 (5)	0.7008 (7)	0.055 (3)*
H116	0.0492 (5)	0.3283 (6)	0.6871 (7)	0.065 (3)*
H117	0.0164 (4)	0.4373 (5)	0.6055 (6)	0.064 (3)*
H118	0.0849 (4)	0.4978 (5)	0.5418 (6)	0.044 (2)*
H120	0.2848 (4)	0.5969 (5)	0.5207 (6)	0.037 (2)*
H121	0.3361 (5)	0.6784 (5)	0.6092 (6)	0.049 (2)*
H122	0.3261 (4)	0.6724 (5)	0.7506 (6)	0.050 (2)*
H123	0.2645 (4)	0.5807 (5)	0.7977 (6)	0.048 (2)*
H124	0.2147 (4)	0.4971 (5)	0.7083 (5)	0.038 (2)*
H125	0.2065 (6)	0.2904 (7)	0.0766 (8)	0.071 (4)*
H126	0.1369 (5)	0.2632 (6)	0.0850 (7)	0.064 (3)*
H127	0.1817 (5)	0.2114 (6)	0.0342 (7)	0.077 (3)*
H128	0.2847 (9)	0.1870 (9)	0.125 (1)	0.129 (7)*
H129	0.2657 (7)	0.1373 (8)	0.2070 (9)	0.083 (4)*
H130	0.2307 (9)	0.1158 (10)	0.118 (1)	0.087 (6)*
H01	0.1175 (5)	0.2712 (5)	0.2265 (6)	0.027 (2)*
H02	0.1068 (5)	0.1192 (6)	0.3372 (6)	0.030 (3)*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
CO1	0.00984 (3)	0.00775 (3)	0.01153 (3)	0	0.00262 (2)	0
CO2	0.01236 (3)	0.00768 (3)	0.00867 (3)	0	−0.00106 (2)	0
B	0.0130 (2)	0.0128 (2)	0.0132 (2)	−0.00008 (15)	0.0006 (1)	−0.0005 (1)
O1	0.0154 (1)	0.0091 (1)	0.0091 (1)	0.00122 (10)	0.00174 (9)	0.00040 (9)
O5	0.0110 (1)	0.0165 (1)	0.0183 (1)	−0.0006 (1)	0.0036 (1)	−0.0029 (1)
O6	0.0153 (1)	0.0154 (1)	0.0140 (1)	0.0033 (1)	−0.0030 (1)	−0.0029 (1)
O7	0.0181 (2)	0.0235 (2)	0.0199 (2)	−0.00009 (14)	−0.0004 (1)	0.0027 (1)
O8	0.0186 (2)	0.0276 (2)	0.0227 (2)	0.0065 (2)	0.0066 (1)	0.0005 (2)
N1	0.0127 (1)	0.0099 (1)	0.0159 (2)	0.0017 (1)	0.0043 (1)	0.0023 (1)
N4	0.0169 (2)	0.0095 (1)	0.0106 (1)	0.0018 (1)	−0.0018 (1)	−0.0005 (1)
C1	0.0121 (1)	0.0102 (1)	0.0093 (1)	0.0008 (1)	0.0010 (1)	0.0008 (1)
C2	0.0132 (2)	0.0116 (2)	0.0111 (1)	0.0010 (1)	0.0012 (1)	0.0023 (1)
C3	0.0183 (2)	0.0138 (2)	0.0108 (2)	0.0004 (1)	0.0009 (1)	0.0025 (1)
C4	0.0204 (2)	0.0144 (2)	0.0097 (1)	−0.0010 (1)	0.0021 (1)	0.0006 (1)
C5	0.0179 (2)	0.0133 (2)	0.0106 (2)	0.0004 (1)	0.0026 (1)	−0.0010 (1)
C6	0.0139 (2)	0.0111 (2)	0.0102 (1)	0.0013 (1)	0.0011 (1)	−0.0004 (1)
C7	0.0123 (2)	0.0138 (2)	0.0152 (2)	0.0023 (1)	0.0015 (1)	0.0029 (1)
C10	0.0187 (2)	0.0139 (2)	0.0199 (2)	−0.0018 (2)	0.0063 (2)	0.0037 (2)
C11	0.0348 (3)	0.0220 (2)	0.0106 (2)	0.0006 (2)	0.0042 (2)	0.0008 (2)
C12	0.0140 (2)	0.0133 (2)	0.0130 (2)	0.0030 (1)	−0.00006 (13)	−0.0005 (1)
C13	0.0261 (2)	0.0123 (2)	0.0142 (2)	0.0071 (2)	−0.0026 (2)	−0.0003 (1)
C15	0.0242 (2)	0.0127 (2)	0.0133 (2)	−0.0013 (2)	−0.0019 (2)	−0.0028 (1)
C23	0.0190 (2)	0.0129 (2)	0.0228 (2)	0.0061 (2)	0.0069 (2)	0.0036 (2)
C24	0.0135 (2)	0.0209 (2)	0.0221 (2)	−0.0065 (2)	0.0053 (2)	−0.0035 (2)
C29	0.0200 (2)	0.0194 (2)	0.0149 (2)	0.0086 (2)	−0.0042 (2)	−0.0013 (2)
C101	0.0118 (2)	0.0132 (2)	0.0128 (2)	−0.00001 (13)	0.0003 (1)	−0.0005 (1)
C102	0.0155 (2)	0.0129 (2)	0.0133 (2)	−0.0012 (1)	0.0006 (1)	−0.0007 (1)
C103	0.0170 (2)	0.0167 (2)	0.0134 (2)	−0.0017 (1)	−0.00006 (14)	0.0012 (1)
C104	0.0150 (2)	0.0212 (2)	0.0163 (2)	0.0024 (2)	0.0003 (1)	0.0036 (2)
C105	0.0171 (2)	0.0218 (2)	0.0174 (2)	0.0072 (2)	0.0019 (2)	0.0015 (2)
C106	0.0161 (2)	0.0183 (2)	0.0145 (2)	0.0050 (2)	0.0010 (1)	−0.0009 (1)
C107	0.0135 (2)	0.0130 (2)	0.0137 (2)	0.0004 (1)	0.0008 (1)	−0.0004 (1)
C108	0.0147 (2)	0.0175 (2)	0.0186 (2)	−0.0018 (2)	0.0037 (1)	−0.0017 (2)
C109	0.0154 (2)	0.0242 (2)	0.0230 (2)	0.0002 (2)	0.0063 (2)	−0.0025 (2)
C110	0.0201 (2)	0.0209 (2)	0.0209 (2)	0.0041 (2)	0.0054 (2)	−0.0026 (2)
C111	0.0209 (2)	0.0161 (2)	0.0212 (2)	0.0019 (2)	0.0029 (2)	−0.0044 (2)
C112	0.0154 (2)	0.0150 (2)	0.0196 (2)	−0.00002 (15)	0.0011 (1)	−0.0038 (2)
C113	0.0174 (2)	0.0147 (2)	0.0147 (2)	−0.0026 (1)	0.0032 (1)	−0.0012 (1)
C114	0.0304 (3)	0.0176 (2)	0.0199 (2)	−0.0004 (2)	0.0064 (2)	0.0031 (2)
C115	0.0452 (4)	0.0206 (2)	0.0197 (2)	−0.0103 (2)	0.0090 (2)	0.0005 (2)
C116	0.0383 (3)	0.0331 (3)	0.0176 (2)	−0.0220 (3)	0.0082 (2)	−0.0064 (2)
C117	0.0225 (2)	0.0395 (3)	0.0231 (2)	−0.0154 (2)	0.0066 (2)	−0.0046 (2)
C118	0.0159 (2)	0.0264 (2)	0.0213 (2)	−0.0056 (2)	0.0039 (2)	−0.0011 (2)
C119	0.0134 (2)	0.0137 (2)	0.0141 (2)	0.0004 (1)	−0.0008 (1)	−0.0017 (1)
C120	0.0202 (2)	0.0148 (2)	0.0179 (2)	−0.0031 (2)	−0.0035 (2)	0.0009 (2)
C121	0.0224 (2)	0.0156 (2)	0.0254 (2)	−0.0032 (2)	−0.0058 (2)	−0.0016 (2)
C122	0.0205 (2)	0.0215 (2)	0.0253 (2)	0.00015 (18)	−0.0039 (2)	−0.0094 (2)
C123	0.0183 (2)	0.0294 (3)	0.0185 (2)	−0.0005 (2)	0.0010 (2)	−0.0105 (2)
C124	0.0148 (2)	0.0233 (2)	0.0150 (2)	−0.0007 (2)	0.0021 (1)	−0.0053 (2)
C125	0.0244 (3)	0.0296 (3)	0.0265 (3)	−0.0003 (2)	0.0022 (2)	0.0074 (2)
C126	0.0155 (2)	0.0228 (2)	0.0202 (2)	0.0047 (2)	0.0030 (2)	−0.0006 (2)
C127	0.0496 (5)	0.0811 (7)	0.0275 (3)	0.0498 (5)	0.0074 (3)	−0.0005 (4)

Geometric parameters (Å, º)

CO1—O1	2.0526 (3)	C29—H29B	1.047 (9)
CO1—O5	2.1360 (3)	C29—H29A	1.069 (9)
CO1—N1	2.2176 (4)	C101—C102	1.4051 (6)
CO2—O1	2.0377 (3)	C101—C106	1.4108 (7)
CO2—O6	2.1341 (4)	C102—C103	1.4017 (7)
CO2—N4	2.2213 (4)	C102—H102	1.043 (9)
B—C101	1.6455 (7)	C103—C104	1.3929 (7)
B—C119	1.6497 (7)	C103—H103	1.051 (9)
B—C107	1.6533 (7)	C104—C105	1.3964 (7)
B—C113	1.6553 (7)	C104—H104	1.053 (10)
O1—C1	1.3364 (5)	C105—C106	1.3949 (7)
O5—C24	1.4340 (6)	C105—H105	1.059 (10)
O5—H01	0.93 (1)	C106—H106	1.054 (9)
O6—C29	1.4346 (6)	C107—C108	1.4089 (7)
O6—H02	0.93 (1)	C107—C112	1.4124 (7)
O7—H2	0.91 (1)	C108—C109	1.4019 (7)
O7—H1	0.93 (1)	C108—H108	1.059 (9)
O8—C126	1.2238 (7)	C109—C110	1.3935 (8)
N1—C7	1.4956 (6)	C109—H109	1.05 (1)
N1—C10	1.4765 (6)	C110—C111	1.3943 (8)
N1—C23	1.4814 (6)	C110—H110	1.045 (10)
N4—C13	1.4821 (6)	C111—C112	1.3984 (7)
N4—C12	1.4925 (6)	C111—H111	1.052 (9)
N4—C15	1.4733 (6)	C112—H112	1.052 (9)
C1—C6	1.4100 (6)	C113—C114	1.4064 (8)
C1—C2	1.4114 (6)	C113—C118	1.4092 (8)
C2—C7	1.5045 (6)	C114—C115	1.4015 (8)
C2—C3	1.3933 (6)	C114—H114	1.07 (1)
C3—C4	1.4005 (7)	C115—C116	1.395 (1)
C3—H3	1.045 (9)	C115—H115	1.04 (1)
C4—C5	1.3974 (7)	C116—C117	1.391 (1)
C4—C11	1.5070 (7)	C116—H116	1.05 (1)
C5—C6	1.4008 (6)	C117—C118	1.3981 (8)
C5—H5	1.050 (9)	C117—H117	1.049 (9)
C6—C12	1.5027 (6)	C118—H118	1.057 (10)
C7—H7B	1.050 (8)	C119—C124	1.4068 (7)
C7—H7A	1.061 (9)	C119—C120	1.4127 (7)
C10—H10A	1.053 (9)	C120—C121	1.3965 (7)
C10—H10B	1.055 (9)	C120—H120	1.057 (9)
C10—H10C	1.064 (9)	C121—C122	1.3990 (9)
C11—H11C	1.05 (1)	C121—H121	1.05 (1)
C11—H11A	1.06 (1)	C122—C123	1.3949 (9)
C11—H11B	1.06 (1)	C122—H122	1.059 (10)
C12—H12A	1.060 (8)	C123—C124	1.4017 (7)
C12—H12B	1.070 (9)	C123—H123	1.051 (10)
C13—C29	1.5219 (7)	C124—H124	1.056 (9)
C13—H13B	1.055 (9)	C125—C126	1.4931 (8)
C13—H13A	1.064 (9)	C125—H127	1.04 (1)
C15—H15C	1.053 (9)	C125—H126	1.05 (1)
C15—H15A	1.053 (9)	C125—H125	1.05 (1)
C15—H15B	1.055 (9)	C126—C127	1.4749 (9)
C23—H23A	1.059 (9)	C127—H129	1.07 (2)
C23—H23B	1.063 (9)	C127—H128	1.07 (2)
C24—H24B	1.051 (10)	C127—H130	1.10 (2)
C24—H24A	1.070 (9)
CO1—O1—CO2	104.35 (2)	C101—B—C113	108.01 (4)
CO1—O1—C1	128.74 (4)	C102—C101—C106	115.60 (4)
CO1—O5—C24	118.78 (3)	C102—C103—C104	120.09 (5)
CO1—O5—H01	122.9 (8)	C102—C103—H103	120.1 (6)
CO1—N1—C7	107.54 (3)	C103—C104—C105	119.22 (5)
CO1—N1—C10	118.41 (3)	C103—C104—H104	120.3 (6)
CO1—N1—C23	105.23 (3)	C103—C102—H102	119.1 (6)
CO2—O1—C1	126.60 (4)	C104—C103—H103	119.8 (6)
CO2—O6—C29	118.27 (3)	C104—C105—C106	119.72 (4)
CO2—O6—H02	121.0 (8)	C104—C105—H105	120.1 (6)
CO2—N4—C13	105.22 (3)	C105—C106—H106	118.8 (6)
CO2—N4—C12	107.53 (3)	C105—C104—H104	120.4 (6)
CO2—N4—C15	117.02 (4)	C106—C105—H105	120.2 (6)
B—C101—C102	124.89 (6)	C107—C108—C109	122.62 (5)
B—C101—C106	119.31 (4)	C107—C108—H108	119.8 (6)
B—C119—C124	124.45 (4)	C107—C112—C111	123.00 (6)
B—C119—C120	120.15 (4)	C107—C112—H112	118.8 (6)
B—C107—C108	124.56 (4)	C107—B—C119	111.57 (3)
B—C107—C112	120.40 (5)	C107—B—C113	109.17 (4)
B—C113—C114	121.51 (5)	C108—C107—C112	115.03 (5)
B—C113—C118	123.56 (6)	C108—C109—C110	120.57 (7)
O1—CO2—O6	109.80 (2)	C108—C109—H109	119.7 (6)
O1—CO2—N4	89.34 (1)	C109—C110—C111	118.51 (6)
O1—CO1—O5	89.03 (1)	C109—C110—H110	120.7 (6)
O1—CO1—N1	89.08 (1)	C109—C108—H108	117.6 (6)
O1—C1—C6	120.40 (4)	C110—C109—H109	119.7 (6)
O1—C1—C2	120.59 (5)	C110—C111—C112	120.25 (7)
O5—CO1—N1	88.14 (1)	C110—C111—H111	120.4 (6)
O5—C24—H24B	109.2 (6)	C111—C110—H110	120.8 (7)
O5—C24—H24A	109.5 (5)	C111—C112—H112	118.1 (6)
O6—CO2—N4	76.63 (1)	C112—C111—H111	119.3 (6)
O6—C29—C13	108.01 (4)	C113—C114—C115	122.87 (6)
O6—C29—H29B	110.1 (5)	C113—C114—H114	117.3 (7)
O6—C29—H29A	109.1 (5)	C113—C118—C117	123.30 (7)
O8—C126—C127	120.23 (6)	C113—C118—H118	119.8 (6)
O8—C126—C125	121.45 (7)	C113—B—C119	110.04 (4)
N1—C7—C2	114.02 (5)	C114—C113—C118	114.90 (6)
N1—C7—H7B	107.1 (5)	C114—C115—C116	120.09 (9)
N1—C7—H7A	109.1 (5)	C114—C115—H115	118.7 (7)
N1—C10—H10A	109.3 (5)	C115—C116—C117	118.98 (7)
N1—C10—H10B	109.4 (5)	C115—C116—H116	116.1 (7)
N1—C10—H10C	109.8 (5)	C115—C114—H114	119.8 (7)
N1—C23—H23A	106.7 (5)	C116—C117—C118	119.85 (7)
N1—C23—H23B	110.1 (5)	C116—C117—H117	125.2 (6)
N4—C13—C29	111.47 (4)	C116—C115—H115	121.2 (7)
N4—C13—H13B	105.9 (5)	C117—C116—H116	124.8 (8)
N4—C13—H13A	110.8 (5)	C117—C118—H118	116.9 (6)
N4—C12—C6	113.76 (4)	C118—C117—H117	114.9 (6)
N4—C12—H12A	106.6 (5)	C119—C124—C123	122.64 (5)
N4—C12—H12B	108.8 (5)	C119—C124—H124	119.0 (6)
N4—C15—H15C	110.1 (5)	C119—C120—C121	122.89 (5)
N4—C15—H15A	110.1 (5)	C119—C120—H120	118.6 (6)
N4—C15—H15B	108.9 (5)	C120—C119—C124	115.38 (5)
C1—C6—C12	118.93 (5)	C120—C121—C122	120.01 (5)
C1—C6—C5	119.98 (5)	C120—C121—H121	118.9 (6)
C1—C2—C7	120.13 (4)	C121—C120—H120	118.5 (6)
C1—C2—C3	119.44 (5)	C121—C122—C123	118.82 (6)
C2—C1—C6	119.01 (4)	C121—C122—H122	120.9 (6)
C2—C7—H7B	108.9 (5)	C122—C123—C124	120.26 (7)
C2—C7—H7A	109.0 (5)	C122—C123—H123	119.8 (6)
C2—C3—C4	122.41 (5)	C122—C121—H121	121.1 (7)
C2—C3—H3	117.9 (6)	C123—C122—H122	120.3 (6)
C3—C2—C7	120.31 (5)	C123—C124—H124	118.4 (6)
C3—C4—C5	117.56 (5)	C124—C123—H123	120.0 (6)
C3—C4—C11	120.10 (5)	C125—C126—C127	118.31 (6)
C4—C5—C6	121.61 (4)	C126—C127—H129	113.4 (9)
C4—C5—H5	119.9 (6)	C126—C127—H128	105 (1)
C4—C3—H3	119.7 (6)	C126—C127—H130	103 (1)
C4—C11—H11C	110.7 (6)	C126—C125—H127	108.4 (7)
C4—C11—H11A	111.9 (6)	C126—C125—H126	108.9 (7)
C4—C11—H11B	109.7 (6)	C126—C125—H125	107.2 (8)
C5—C4—C11	122.34 (6)	H1—O7—H2	106 (1)
C5—C6—C12	121.04 (4)	H7A—C7—H7B	108.6 (7)
C6—C12—H12A	109.1 (5)	H10A—C10—H10B	108.2 (7)
C6—C12—H12B	109.7 (5)	H10A—C10—H10C	111.0 (8)
C6—C5—H5	118.5 (6)	H10B—C10—H10C	109.0 (7)
C7—N1—C10	109.01 (3)	H11A—C11—H11C	105.0 (9)
C7—N1—C23	108.57 (4)	H11A—C11—H11B	107.2 (9)
C10—N1—C23	107.72 (4)	H11B—C11—H11C	112.2 (9)
C12—N4—C13	108.74 (4)	H12A—C12—H12B	108.7 (7)
C12—N4—C15	109.23 (4)	H13A—C13—H13B	108.9 (7)
C13—N4—C15	108.81 (4)	H15A—C15—H15C	110.1 (7)
C13—C29—H29B	109.2 (5)	H15A—C15—H15B	108.2 (7)
C13—C29—H29A	111.1 (5)	H15B—C15—H15C	109.5 (7)
C24—O5—H01	109.5 (7)	H23A—C23—H23B	109.0 (7)
C29—O6—H02	107.1 (7)	H24A—C24—H24B	110.1 (8)
C29—C13—H13B	110.6 (5)	H29A—C29—H29B	109.4 (7)
C29—C13—H13A	109.2 (5)	H125—C125—H127	114 (1)
C101—C102—C103	122.43 (6)	H125—C125—H126	107 (1)
C101—C102—H102	118.5 (6)	H126—C125—H127	111.6 (10)
C101—C106—C105	122.89 (5)	H128—C127—H129	115 (1)
C101—C106—H106	118.3 (6)	H128—C127—H130	116 (2)
C101—B—C119	107.58 (4)	H129—C127—H130	104 (1)
C101—B—C107	110.39 (4)
CO1—O1—CO2—O6	−84.98 (1)	C12—N4—C15—H15C	58.3 (5)
CO1—O1—CO2—N4	−160.50 (1)	C12—N4—C15—H15A	−63.2 (5)
CO1—O1—C1—C6	146.53 (3)	C12—N4—C15—H15B	178.3 (7)
CO1—O1—C1—C2	−33.61 (3)	C12—C6—C5—H5	1.9 (5)
CO1—O5—C24—H24B	106.4 (6)	C13—N4—C12—H12A	−60.7 (5)
CO1—O5—C24—H24A	−133.0 (7)	C13—N4—C12—H12B	56.4 (5)
CO1—N1—C7—C2	−68.64 (3)	C13—N4—C15—H15C	−60.3 (5)
CO1—N1—C7—H7B	51.8 (5)	C13—N4—C15—H15A	178.2 (7)
CO1—N1—C7—H7A	169.2 (6)	C13—N4—C15—H15B	59.7 (6)
CO1—N1—C10—H10A	−59.2 (5)	C13—C29—O6—H02	−155.3 (8)
CO1—N1—C10—H10B	59.2 (5)	C15—N4—C13—C29	−175.39 (4)
CO1—N1—C10—H10C	178.8 (7)	C15—N4—C13—H13B	−55.1 (5)
CO1—N1—C23—H23A	69.7 (5)	C15—N4—C13—H13A	62.8 (5)
CO1—N1—C23—H23B	−172.1 (7)	C15—N4—C12—H12A	−179.3 (6)
CO2—O1—CO1—O5	115.17 (2)	C15—N4—C12—H12B	−62.2 (5)
CO2—O1—CO1—N1	−156.67 (1)	C23—N1—C7—H7B	−61.5 (5)
CO2—O1—C1—C6	−40.90 (3)	C23—N1—C7—H7A	55.8 (5)
CO2—O1—C1—C2	138.95 (3)	C23—N1—C10—H10A	59.9 (5)
CO2—O6—C29—C13	−14.37 (3)	C23—N1—C10—H10B	178.3 (7)
CO2—O6—C29—H29B	−133.5 (7)	C23—N1—C10—H10C	−62.1 (5)
CO2—O6—C29—H29A	106.5 (5)	C101—C102—C103—C104	0.66 (4)
CO2—N4—C13—C29	−49.23 (3)	C101—C102—C103—H103	−179.6 (7)
CO2—N4—C13—H13B	71.1 (5)	C101—C106—C105—C104	−0.39 (5)
CO2—N4—C13—H13A	−171.0 (7)	C101—C106—C105—H105	179.8 (7)
CO2—N4—C12—C6	−67.51 (3)	C101—B—C119—C124	128.17 (5)
CO2—N4—C12—H12A	52.8 (5)	C101—B—C119—C120	−49.94 (4)
CO2—N4—C12—H12B	169.8 (6)	C101—B—C107—C108	98.16 (4)
CO2—N4—C15—H15C	−179.3 (7)	C101—B—C107—C112	−80.64 (4)
CO2—N4—C15—H15A	59.2 (5)	C101—B—C113—C114	162.93 (4)
CO2—N4—C15—H15B	−59.3 (5)	C101—B—C113—C118	−18.98 (4)
B—C101—C102—C103	172.52 (5)	C102—C101—C106—C105	2.11 (4)
B—C101—C102—H102	−6.4 (5)	C102—C101—C106—H106	−179.4 (7)
B—C101—C106—C105	−172.96 (5)	C102—C101—B—C119	141.71 (4)
B—C101—C106—H106	5.6 (5)	C102—C101—B—C107	19.75 (4)
B—C119—C124—C123	−178.53 (5)	C102—C101—B—C113	−99.54 (4)
B—C119—C124—H124	2.6 (5)	C102—C103—C104—C105	1.19 (5)
B—C119—C120—C121	178.91 (5)	C102—C103—C104—H104	−179.1 (8)
B—C119—C120—H120	−0.2 (5)	C103—C104—C105—C106	−1.31 (5)
B—C107—C108—C109	−179.64 (5)	C103—C104—C105—H105	178.5 (7)
B—C107—C108—H108	2.6 (5)	C103—C102—C101—C106	−2.24 (4)
B—C107—C112—C111	178.93 (5)	C104—C103—C102—H102	179.6 (7)
B—C107—C112—H112	−3.2 (5)	C104—C105—C106—H106	−178.9 (7)
B—C113—C114—C115	178.48 (6)	C105—C104—C103—H103	−178.5 (7)
B—C113—C114—H114	−1.5 (6)	C106—C101—C102—H102	178.8 (7)
B—C113—C118—C117	−177.31 (6)	C106—C101—B—C119	−43.71 (4)
B—C113—C118—H118	1.9 (5)	C106—C101—B—C107	−165.67 (4)
O1—CO2—O6—C29	−93.53 (3)	C106—C101—B—C113	75.04 (4)
O1—CO2—O6—H02	41.9 (7)	C106—C105—C104—H104	178.9 (8)
O1—CO2—N4—C13	141.12 (3)	C107—C108—C109—C110	0.91 (5)
O1—CO2—N4—C12	25.33 (3)	C107—C108—C109—H109	−177.6 (8)
O1—CO2—N4—C15	−97.95 (3)	C107—C112—C111—C110	0.64 (5)
O1—CO1—O5—C24	−165.42 (3)	C107—C112—C111—H111	178.7 (7)
O1—CO1—O5—H01	−21.4 (7)	C107—B—C119—C124	−110.62 (4)
O1—CO1—N1—C7	30.23 (3)	C107—B—C119—C120	71.28 (4)
O1—CO1—N1—C10	−93.77 (3)	C107—B—C113—C114	42.87 (4)
O1—CO1—N1—C23	145.84 (3)	C107—B—C113—C118	−139.04 (4)
O1—C1—C6—C12	−2.90 (4)	C108—C107—C112—C111	0.03 (5)
O1—C1—C6—C5	179.62 (5)	C108—C107—C112—H112	177.9 (7)
O1—C1—C2—C7	−3.69 (4)	C108—C107—B—C119	−21.41 (4)
O1—C1—C2—C3	−179.81 (5)	C108—C107—B—C113	−143.25 (4)
O5—CO1—O1—C1	−70.98 (3)	C108—C109—C110—C111	−0.21 (5)
O5—CO1—N1—C7	119.29 (3)	C108—C109—C110—H110	−178.2 (8)
O5—CO1—N1—C10	−4.72 (3)	C109—C110—C111—C112	−0.53 (5)
O5—CO1—N1—C23	−125.11 (3)	C109—C110—C111—H111	−178.6 (7)
O6—CO2—O1—C1	101.00 (3)	C109—C108—C107—C112	−0.79 (5)
O6—CO2—N4—C13	30.58 (3)	C110—C109—C108—H108	178.7 (7)
O6—CO2—N4—C12	−85.21 (3)	C110—C111—C112—H112	−177.3 (7)
O6—CO2—N4—C15	151.51 (3)	C111—C110—C109—H109	178.3 (8)
O6—C29—C13—N4	42.87 (4)	C112—C107—C108—H108	−178.6 (7)
O6—C29—C13—H13B	−74.6 (5)	C112—C107—B—C119	159.79 (4)
O6—C29—C13—H13A	165.6 (6)	C112—C107—B—C113	37.95 (4)
O8—C126—C127—H129	−3.2 (9)	C112—C111—C110—H110	177.4 (8)
O8—C126—C127—H128	−130 (1)	C113—C114—C115—C116	−1.06 (5)
O8—C126—C127—H130	108 (1)	C113—C114—C115—H115	−179.9 (8)
O8—C126—C125—H127	−142.2 (7)	C113—C118—C117—C116	−1.20 (5)
O8—C126—C125—H126	−20.5 (7)	C113—C118—C117—H117	177.0 (7)
O8—C126—C125—H125	94.7 (8)	C113—B—C119—C124	10.72 (4)
N1—CO1—O1—C1	17.18 (3)	C113—B—C119—C120	−167.39 (4)
N1—CO1—O5—C24	105.47 (3)	C114—C113—C118—C117	0.90 (5)
N1—CO1—O5—H01	−110.5 (7)	C114—C113—C118—H118	−179.9 (7)
N1—C7—C2—C1	61.51 (3)	C114—C113—B—C119	−79.89 (4)
N1—C7—C2—C3	−122.41 (5)	C114—C115—C116—C117	0.75 (7)
N4—CO2—O1—C1	25.48 (3)	C114—C115—C116—H116	178.3 (8)
N4—CO2—O6—C29	−9.17 (3)	C115—C116—C117—C118	0.32 (6)
N4—CO2—O6—H02	126.2 (7)	C115—C116—C117—H117	−177.7 (7)
N4—C13—C29—H29B	162.5 (6)	C115—C114—C113—C118	0.23 (5)
N4—C13—C29—H29A	−76.8 (5)	C116—C117—C118—H118	179.6 (7)
N4—C12—C6—C1	63.97 (3)	C116—C115—C114—H114	179.0 (9)
N4—C12—C6—C5	−118.57 (4)	C117—C116—C115—H115	179.6 (8)
C1—C6—C12—H12A	−54.9 (5)	C118—C113—C114—H114	−179.8 (9)
C1—C6—C12—H12B	−173.9 (6)	C118—C113—B—C119	98.20 (4)
C1—C6—C5—C4	0.16 (4)	C118—C117—C116—H116	−177.0 (8)
C1—C6—C5—H5	179.3 (7)	C119—C124—C123—C122	−0.07 (5)
C1—C2—C7—H7B	−58.0 (5)	C119—C124—C123—H123	−179.1 (8)
C1—C2—C7—H7A	−176.3 (6)	C119—C120—C121—C122	−0.54 (5)
C1—C2—C3—C4	0.22 (4)	C119—C120—C121—H121	178.8 (8)
C1—C2—C3—H3	179.5 (7)	C120—C119—C124—C123	−0.34 (5)
C2—C1—C6—C12	177.25 (4)	C120—C119—C124—H124	−179.2 (7)
C2—C1—C6—C5	−0.23 (4)	C120—C121—C122—C123	0.09 (5)
C2—C7—N1—C10	60.90 (4)	C120—C121—C122—H122	179.5 (8)
C2—C7—N1—C23	177.99 (4)	C121—C120—C119—C124	0.64 (5)
C2—C3—C4—C5	−0.30 (4)	C121—C122—C123—C124	0.19 (5)
C2—C3—C4—C11	179.11 (5)	C121—C122—C123—H123	179.3 (8)
C3—C2—C1—C6	0.05 (4)	C122—C123—C124—H124	178.8 (7)
C3—C2—C7—H7B	118.1 (6)	C122—C121—C120—H120	178.6 (7)
C3—C2—C7—H7A	−0.2 (5)	C123—C122—C121—H121	−179.2 (8)
C3—C4—C5—C6	0.10 (4)	C124—C119—C120—H120	−178.4 (7)
C3—C4—C5—H5	−179.0 (7)	C124—C123—C122—H122	−179.2 (8)
C3—C4—C11—H11C	58.2 (6)	C125—C126—C127—H129	178 (1)
C3—C4—C11—H11A	174.9 (7)	C125—C126—C127—H128	51 (1)
C3—C4—C11—H11B	−66.2 (6)	C125—C126—C127—H130	−71 (1)
C4—C5—C6—C12	−177.27 (5)	C127—C126—C125—H127	36.8 (7)
C4—C3—C2—C7	−175.89 (5)	C127—C126—C125—H126	158.5 (7)
C5—C4—C3—H3	−179.6 (7)	C127—C126—C125—H125	−86.3 (8)
C5—C4—C11—H11C	−122.4 (8)	H13A—C13—C29—H29B	−74.8 (7)
C5—C4—C11—H11A	−5.7 (6)	H13A—C13—C29—H29A	46.0 (8)
C5—C4—C11—H11B	113.2 (7)	H13B—C13—C29—H29B	45.0 (8)
C5—C6—C12—H12A	122.6 (6)	H13B—C13—C29—H29A	165.7 (7)
C5—C6—C12—H12B	3.6 (5)	H24A—C24—O5—H01	78.6 (8)
C6—C1—C2—C7	176.17 (4)	H24B—C24—O5—H01	−42.0 (9)
C6—C12—N4—C13	179.04 (4)	H29A—C29—O6—H02	−34.4 (9)
C6—C12—N4—C15	60.42 (4)	H29B—C29—O6—H02	85.6 (8)
C6—C5—C4—C11	−179.29 (5)	H102—C102—C103—H103	−0.7 (8)
C7—N1—C10—H10A	177.5 (7)	H103—C103—C104—H104	1.2 (8)
C7—N1—C10—H10B	−64.1 (5)	H104—C104—C105—H105	−1.3 (8)
C7—N1—C10—H10C	55.5 (5)	H105—C105—C106—H106	1.3 (8)
C7—N1—C23—H23A	−175.4 (7)	H108—C108—C109—H109	0.3 (8)
C7—N1—C23—H23B	−57.2 (6)	H109—C109—C110—H110	0.3 (9)
C7—C2—C3—H3	3.4 (5)	H110—C110—C111—H111	−0.6 (9)
C10—N1—C7—H7B	−178.6 (6)	H111—C111—C112—H112	0.8 (8)
C10—N1—C7—H7A	−61.2 (5)	H114—C114—C115—H115	0.1 (10)
C10—N1—C23—H23A	−57.5 (5)	H115—C115—C116—H116	−2.8 (10)
C10—N1—C23—H23B	60.7 (5)	H116—C116—C117—H117	5.0 (9)
C11—C4—C5—H5	1.6 (5)	H117—C117—C118—H118	−2.2 (8)
C11—C4—C3—H3	−0.2 (5)	H120—C120—C121—H121	−2.1 (8)
C12—N4—C13—C29	65.73 (4)	H121—C121—C122—H122	0.2 (9)
C12—N4—C13—H13B	−174.0 (7)	H122—C122—C123—H123	−0.2 (9)
C12—N4—C13—H13A	−56.1 (5)	H123—C123—C124—H124	−0.3 (9)