Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536804031484/ac6142sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536804031484/ac6142Isup2.hkl |
CCDC reference: 262228
Key indicators
- Single-crystal X-ray study
- T = 100 K
- Mean (C-C) = 0.004 Å
- R factor = 0.042
- wR factor = 0.100
- Data-to-parameter ratio = 14.4
checkCIF/PLATON results
No syntax errors found
Alert level C PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 2.01 PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given ....... ? PLAT164_ALERT_4_C Nr. of Refined C-H H-Atoms in Heavy-At Struct... 22 PLAT230_ALERT_2_C Hirshfeld Test Diff for O3 - C3 .. 5.62 su PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Cr1 - C1 .. 6.91 su PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Cr1 - C2 .. 6.63 su PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Cr1 - C3 .. 9.13 su PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Cr2 - C21 .. 6.57 su PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Cr2 - C22 .. 7.45 su PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Cr2 - C23 .. 7.16 su PLAT330_ALERT_2_C Large Average Phenyl C-C Dist. C4 -C9 1.41 Ang. PLAT330_ALERT_2_C Large Average Phenyl C-C Dist. C24 -C29 1.41 Ang. PLAT350_ALERT_3_C Short C-H Bond (0.96A) C27 - H27 ... 0.84 Ang.
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 13 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 10 ALERT type 2 Indicator that the structure model may be wrong or deficient 1 ALERT type 3 Indicator that the structure quality may be low 2 ALERT type 4 Improvement, methodology, query or suggestion
Data collection: SMART (Bruker, 1997–2002); cell refinement: SAINT-Plus (Bruker, 2003); data reduction: SAINT-Plus; program(s) used to solve structure: SHELXTL (Bruker, 2000); program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL.
[Cr(C8H11N)(CO)3] | Z = 4 |
Mr = 257.21 | F(000) = 528 |
Triclinic, P1 | Dx = 1.553 Mg m−3 |
a = 7.0974 (5) Å | Mo Kα radiation, λ = 0.71073 Å |
b = 12.6169 (8) Å | Cell parameters from 9302 reflections |
c = 14.0477 (9) Å | θ = 2.9–30.5° |
α = 115.397 (1)° | µ = 1.03 mm−1 |
β = 90.959 (1)° | T = 100 K |
γ = 102.666 (1)° | Plate, yellow |
V = 1099.92 (13) Å3 | 0.60 × 0.15 × 0.05 mm |
Bruker AXS SMART APEX CCD diffractometer | 5444 independent reflections |
Radiation source: fine-focus sealed tube | 5013 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.021 |
φ and ω scans | θmax = 28.3°, θmin = 1.6° |
Absorption correction: multi scan (SADABS in SAINT-Plus; Bruker, 1997-1999) | h = −9→9 |
Tmin = 0.743, Tmax = 0.95 | k = −16→16 |
11969 measured reflections | l = −18→18 |
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.042 | Hydrogen site location: difference Fourier map |
wR(F2) = 0.100 | All H-atom parameters refined |
S = 1.18 | w = 1/[σ2(Fo2) + (0.0417P)2 + 0.8635P] where P = (Fo2 + 2Fc2)/3 |
5444 reflections | (Δ/σ)max = 0.002 |
377 parameters | Δρmax = 0.68 e Å−3 |
0 restraints | Δρmin = −0.34 e Å−3 |
Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes. |
Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. |
x | y | z | Uiso*/Ueq | ||
Cr1 | 0.72672 (5) | 0.60117 (3) | 0.33244 (3) | 0.01283 (9) | |
Cr2 | 0.61034 (5) | 0.93263 (3) | 0.74360 (3) | 0.01401 (9) | |
O2 | 0.3690 (2) | 0.45802 (15) | 0.37291 (14) | 0.0230 (3) | |
O3 | 0.5006 (2) | 0.78336 (15) | 0.35703 (13) | 0.0225 (3) | |
O5 | 0.8926 (2) | 0.81234 (14) | 0.79190 (13) | 0.0220 (3) | |
C24 | 0.3034 (3) | 0.97399 (19) | 0.78400 (17) | 0.0160 (4) | |
C5 | 1.0327 (3) | 0.70715 (19) | 0.34094 (17) | 0.0162 (4) | |
H5 | 1.072 (4) | 0.757 (2) | 0.3092 (19) | 0.012 (6)* | |
O6 | 0.9073 (3) | 1.01619 (15) | 0.62531 (14) | 0.0277 (4) | |
N1 | 1.1256 (3) | 0.54308 (16) | 0.19661 (14) | 0.0161 (3) | |
O4 | 0.7831 (3) | 1.15800 (15) | 0.94344 (14) | 0.0280 (4) | |
N2 | 0.2450 (3) | 1.06830 (16) | 0.85889 (14) | 0.0172 (4) | |
C4 | 1.0457 (3) | 0.58502 (18) | 0.28877 (16) | 0.0137 (4) | |
C22 | 0.7840 (3) | 0.85962 (19) | 0.77417 (17) | 0.0164 (4) | |
C2 | 0.5071 (3) | 0.51245 (19) | 0.35548 (16) | 0.0158 (4) | |
C6 | 0.9670 (3) | 0.7529 (2) | 0.44121 (18) | 0.0204 (4) | |
H6 | 0.963 (4) | 0.829 (3) | 0.470 (2) | 0.027 (7)* | |
C3 | 0.5892 (3) | 0.71287 (19) | 0.34668 (16) | 0.0166 (4) | |
C27 | 0.4037 (3) | 0.7682 (2) | 0.6222 (2) | 0.0266 (5) | |
H27 | 0.433 (4) | 0.710 (3) | 0.572 (2) | 0.030 (8)* | |
C10 | 1.1645 (4) | 0.6168 (2) | 0.13939 (19) | 0.0220 (5) | |
H10A | 1.045 (4) | 0.627 (3) | 0.114 (2) | 0.030 (7)* | |
H10B | 1.230 (4) | 0.580 (3) | 0.080 (3) | 0.033 (8)* | |
H10C | 1.247 (4) | 0.698 (2) | 0.184 (2) | 0.019 (6)* | |
C9 | 0.9612 (3) | 0.5074 (2) | 0.33514 (18) | 0.0171 (4) | |
H9 | 0.953 (4) | 0.428 (3) | 0.300 (2) | 0.019 (6)* | |
O1 | 0.5971 (3) | 0.4759 (2) | 0.09813 (14) | 0.0382 (5) | |
C21 | 0.7165 (3) | 1.07166 (19) | 0.86570 (18) | 0.0187 (4) | |
C28 | 0.3907 (3) | 0.8679 (2) | 0.60467 (19) | 0.0236 (5) | |
H28 | 0.417 (4) | 0.868 (3) | 0.543 (2) | 0.024 (7)* | |
C23 | 0.7913 (3) | 0.98427 (18) | 0.67105 (17) | 0.0183 (4) | |
C25 | 0.3331 (3) | 0.8761 (2) | 0.80364 (19) | 0.0192 (4) | |
H25 | 0.317 (4) | 0.877 (2) | 0.867 (2) | 0.019 (7)* | |
C29 | 0.3464 (3) | 0.9706 (2) | 0.68490 (18) | 0.0187 (4) | |
H29 | 0.345 (4) | 1.033 (3) | 0.671 (2) | 0.021 (7)* | |
C31 | 0.2652 (4) | 1.1799 (2) | 0.8479 (2) | 0.0241 (5) | |
H31A | 0.400 (5) | 1.224 (3) | 0.856 (3) | 0.039 (9)* | |
H31B | 0.198 (4) | 1.228 (3) | 0.896 (2) | 0.032 (8)* | |
H31C | 0.209 (4) | 1.165 (3) | 0.779 (2) | 0.027 (7)* | |
C8 | 0.8939 (3) | 0.5546 (2) | 0.43469 (19) | 0.0215 (5) | |
H8 | 0.836 (4) | 0.503 (3) | 0.464 (2) | 0.026 (7)* | |
C1 | 0.6468 (3) | 0.5237 (2) | 0.18790 (18) | 0.0218 (5) | |
C7 | 0.8995 (3) | 0.6779 (2) | 0.49019 (18) | 0.0223 (5) | |
H7 | 0.856 (4) | 0.706 (2) | 0.552 (2) | 0.019 (7)* | |
C11 | 1.0997 (4) | 0.4133 (2) | 0.1336 (2) | 0.0252 (5) | |
H11A | 1.143 (4) | 0.380 (2) | 0.176 (2) | 0.022 (7)* | |
H11B | 1.187 (4) | 0.400 (3) | 0.076 (2) | 0.032 (8)* | |
H11C | 0.966 (5) | 0.369 (3) | 0.101 (2) | 0.035 (8)* | |
C26 | 0.3778 (3) | 0.7747 (2) | 0.7230 (2) | 0.0248 (5) | |
H26 | 0.392 (4) | 0.715 (3) | 0.738 (2) | 0.035 (8)* | |
C30 | 0.2413 (4) | 1.0813 (2) | 0.96693 (19) | 0.0249 (5) | |
H30A | 0.167 (4) | 1.009 (3) | 0.966 (2) | 0.021 (7)* | |
H30B | 0.177 (5) | 1.146 (3) | 1.008 (3) | 0.039 (9)* | |
H30C | 0.371 (5) | 1.100 (3) | 1.000 (2) | 0.030 (8)* |
U11 | U22 | U33 | U12 | U13 | U23 | |
Cr1 | 0.01141 (16) | 0.01596 (17) | 0.01294 (17) | 0.00458 (12) | 0.00177 (12) | 0.00753 (13) |
Cr2 | 0.01241 (16) | 0.01184 (16) | 0.01595 (17) | 0.00277 (12) | 0.00197 (12) | 0.00461 (13) |
O2 | 0.0171 (8) | 0.0253 (8) | 0.0298 (9) | 0.0039 (6) | 0.0043 (6) | 0.0157 (7) |
O3 | 0.0240 (8) | 0.0234 (8) | 0.0274 (8) | 0.0122 (7) | 0.0058 (7) | 0.0148 (7) |
O5 | 0.0174 (7) | 0.0215 (8) | 0.0299 (9) | 0.0065 (6) | 0.0033 (6) | 0.0130 (7) |
C24 | 0.0109 (9) | 0.0164 (9) | 0.0198 (10) | 0.0026 (7) | 0.0023 (8) | 0.0075 (8) |
C5 | 0.0129 (9) | 0.0143 (9) | 0.0204 (10) | 0.0022 (7) | 0.0018 (8) | 0.0072 (8) |
O6 | 0.0338 (9) | 0.0188 (8) | 0.0296 (9) | 0.0044 (7) | 0.0141 (8) | 0.0106 (7) |
N1 | 0.0154 (8) | 0.0158 (8) | 0.0174 (9) | 0.0057 (7) | 0.0035 (7) | 0.0067 (7) |
O4 | 0.0317 (9) | 0.0202 (8) | 0.0235 (9) | 0.0028 (7) | −0.0005 (7) | 0.0035 (7) |
N2 | 0.0195 (9) | 0.0167 (8) | 0.0177 (9) | 0.0068 (7) | 0.0050 (7) | 0.0085 (7) |
C4 | 0.0093 (8) | 0.0153 (9) | 0.0165 (9) | 0.0035 (7) | 0.0002 (7) | 0.0070 (8) |
C22 | 0.0145 (9) | 0.0142 (9) | 0.0177 (10) | 0.0007 (7) | 0.0037 (8) | 0.0058 (8) |
C2 | 0.0161 (10) | 0.0170 (10) | 0.0150 (9) | 0.0065 (8) | 0.0003 (8) | 0.0068 (8) |
C6 | 0.0162 (10) | 0.0197 (11) | 0.0186 (10) | 0.0049 (8) | 0.0004 (8) | 0.0023 (9) |
C3 | 0.0172 (10) | 0.0197 (10) | 0.0141 (9) | 0.0026 (8) | 0.0036 (8) | 0.0094 (8) |
C27 | 0.0161 (11) | 0.0184 (11) | 0.0293 (13) | 0.0031 (9) | 0.0002 (9) | −0.0034 (10) |
C10 | 0.0240 (11) | 0.0267 (12) | 0.0189 (11) | 0.0068 (10) | 0.0062 (9) | 0.0129 (10) |
C9 | 0.0120 (9) | 0.0186 (10) | 0.0242 (11) | 0.0046 (8) | 0.0004 (8) | 0.0124 (9) |
O1 | 0.0308 (10) | 0.0607 (13) | 0.0170 (9) | 0.0156 (9) | 0.0010 (7) | 0.0097 (9) |
C21 | 0.0179 (10) | 0.0162 (10) | 0.0219 (11) | 0.0043 (8) | 0.0044 (8) | 0.0084 (9) |
C28 | 0.0182 (11) | 0.0274 (12) | 0.0178 (11) | 0.0066 (9) | −0.0005 (9) | 0.0031 (9) |
C23 | 0.0223 (11) | 0.0118 (9) | 0.0177 (10) | 0.0049 (8) | 0.0025 (8) | 0.0034 (8) |
C25 | 0.0127 (10) | 0.0205 (10) | 0.0270 (12) | 0.0029 (8) | 0.0041 (8) | 0.0133 (9) |
C29 | 0.0171 (10) | 0.0222 (11) | 0.0193 (10) | 0.0074 (8) | 0.0018 (8) | 0.0103 (9) |
C31 | 0.0311 (13) | 0.0180 (11) | 0.0262 (12) | 0.0118 (10) | 0.0085 (10) | 0.0098 (10) |
C8 | 0.0130 (10) | 0.0354 (13) | 0.0255 (11) | 0.0054 (9) | 0.0012 (8) | 0.0226 (10) |
C1 | 0.0144 (10) | 0.0325 (12) | 0.0202 (11) | 0.0106 (9) | 0.0041 (8) | 0.0108 (10) |
C7 | 0.0132 (10) | 0.0367 (13) | 0.0150 (10) | 0.0062 (9) | 0.0010 (8) | 0.0095 (10) |
C11 | 0.0301 (13) | 0.0174 (11) | 0.0230 (12) | 0.0093 (10) | 0.0030 (10) | 0.0028 (9) |
C26 | 0.0146 (10) | 0.0160 (10) | 0.0414 (14) | 0.0024 (8) | 0.0016 (10) | 0.0113 (10) |
C30 | 0.0275 (12) | 0.0314 (13) | 0.0191 (11) | 0.0116 (10) | 0.0082 (9) | 0.0120 (10) |
Cr1—C3 | 1.829 (2) | N2—C30 | 1.456 (3) |
Cr1—C2 | 1.830 (2) | N2—C31 | 1.457 (3) |
Cr1—C1 | 1.848 (2) | C4—C9 | 1.430 (3) |
Cr1—C8 | 2.188 (2) | C6—C7 | 1.403 (3) |
Cr1—C6 | 2.209 (2) | C6—H6 | 0.87 (3) |
Cr1—C7 | 2.214 (2) | C27—C26 | 1.400 (4) |
Cr1—C9 | 2.252 (2) | C27—C28 | 1.402 (4) |
Cr1—C5 | 2.258 (2) | C27—H27 | 0.84 (3) |
Cr1—C4 | 2.384 (2) | C10—H10A | 0.97 (3) |
Cr2—C23 | 1.833 (2) | C10—H10B | 0.95 (3) |
Cr2—C22 | 1.836 (2) | C10—H10C | 0.98 (3) |
Cr2—C21 | 1.839 (2) | C9—C8 | 1.404 (3) |
Cr2—C26 | 2.197 (2) | C9—H9 | 0.89 (3) |
Cr2—C28 | 2.209 (2) | O1—C1 | 1.148 (3) |
Cr2—C27 | 2.216 (2) | C28—C29 | 1.410 (3) |
Cr2—C25 | 2.247 (2) | C28—H28 | 0.89 (3) |
Cr2—C29 | 2.258 (2) | C25—C26 | 1.402 (3) |
Cr2—C24 | 2.372 (2) | C25—H25 | 0.90 (3) |
O2—C2 | 1.161 (3) | C29—H29 | 0.89 (3) |
O3—C3 | 1.160 (3) | C31—H31A | 0.97 (3) |
O5—C22 | 1.155 (3) | C31—H31B | 0.92 (3) |
C24—N2 | 1.361 (3) | C31—H31C | 0.96 (3) |
C24—C29 | 1.415 (3) | C8—C7 | 1.400 (4) |
C24—C25 | 1.432 (3) | C8—H8 | 0.94 (3) |
C5—C6 | 1.406 (3) | C7—H7 | 0.88 (3) |
C5—C4 | 1.420 (3) | C11—H11A | 0.94 (3) |
C5—H5 | 0.91 (2) | C11—H11B | 1.00 (3) |
O6—C23 | 1.161 (3) | C11—H11C | 0.98 (3) |
N1—C4 | 1.358 (3) | C26—H26 | 0.89 (3) |
N1—C11 | 1.455 (3) | C30—H30A | 0.94 (3) |
N1—C10 | 1.457 (3) | C30—H30B | 0.99 (3) |
O4—C21 | 1.157 (3) | C30—H30C | 0.96 (3) |
C3—Cr1—C2 | 87.23 (9) | N1—C4—C5 | 121.42 (18) |
C3—Cr1—C1 | 89.72 (10) | N1—C4—C9 | 121.94 (19) |
C2—Cr1—C1 | 90.70 (10) | C5—C4—C9 | 116.56 (19) |
C3—Cr1—C8 | 138.30 (9) | N1—C4—Cr1 | 134.63 (14) |
C2—Cr1—C8 | 87.63 (9) | C5—C4—Cr1 | 67.41 (11) |
C1—Cr1—C8 | 131.70 (10) | C9—C4—Cr1 | 67.05 (11) |
C3—Cr1—C6 | 87.83 (9) | O5—C22—Cr2 | 179.0 (2) |
C2—Cr1—C6 | 132.57 (9) | O2—C2—Cr1 | 178.2 (2) |
C1—Cr1—C6 | 136.42 (10) | C7—C6—C5 | 121.4 (2) |
C8—Cr1—C6 | 66.21 (9) | C7—C6—Cr1 | 71.69 (13) |
C3—Cr1—C7 | 103.59 (9) | C5—C6—Cr1 | 73.58 (13) |
C2—Cr1—C7 | 99.45 (9) | C7—C6—H6 | 120.8 (19) |
C1—Cr1—C7 | 163.55 (9) | C5—C6—H6 | 117.7 (19) |
C8—Cr1—C7 | 37.09 (9) | Cr1—C6—H6 | 124.7 (19) |
C6—Cr1—C7 | 36.99 (9) | O3—C3—Cr1 | 178.88 (18) |
C3—Cr1—C9 | 164.93 (9) | C26—C27—C28 | 118.3 (2) |
C2—Cr1—C9 | 105.18 (8) | C26—C27—Cr2 | 70.76 (14) |
C1—Cr1—C9 | 98.48 (9) | C28—C27—Cr2 | 71.26 (14) |
C8—Cr1—C9 | 36.84 (8) | C26—C27—H27 | 124 (2) |
C6—Cr1—C9 | 77.51 (8) | C28—C27—H27 | 117 (2) |
C7—Cr1—C9 | 66.46 (9) | Cr2—C27—H27 | 126 (2) |
C3—Cr1—C5 | 101.01 (9) | N1—C10—H10A | 111.6 (17) |
C2—Cr1—C5 | 164.88 (9) | N1—C10—H10B | 110.7 (18) |
C1—Cr1—C5 | 101.90 (9) | H10A—C10—H10B | 108 (2) |
C8—Cr1—C5 | 77.78 (8) | N1—C10—H10C | 112.6 (15) |
C6—Cr1—C5 | 36.68 (8) | H10A—C10—H10C | 107 (2) |
C7—Cr1—C5 | 66.44 (8) | H10B—C10—H10C | 107 (2) |
C9—Cr1—C5 | 65.03 (8) | C8—C9—C4 | 120.9 (2) |
C3—Cr1—C4 | 133.31 (8) | C8—C9—Cr1 | 69.11 (12) |
C2—Cr1—C4 | 139.29 (8) | C4—C9—Cr1 | 77.16 (12) |
C1—Cr1—C4 | 86.67 (8) | C8—C9—H9 | 120.3 (17) |
C8—Cr1—C4 | 65.09 (8) | C4—C9—H9 | 118.9 (17) |
C6—Cr1—C4 | 64.63 (8) | Cr1—C9—H9 | 126.4 (17) |
C7—Cr1—C4 | 77.18 (8) | O4—C21—Cr2 | 178.9 (2) |
C9—Cr1—C4 | 35.79 (7) | C27—C28—C29 | 121.2 (2) |
C5—Cr1—C4 | 35.48 (7) | C27—C28—Cr2 | 71.80 (14) |
C23—Cr2—C22 | 88.00 (9) | C29—C28—Cr2 | 73.53 (13) |
C23—Cr2—C21 | 89.58 (10) | C27—C28—H28 | 119.2 (18) |
C22—Cr2—C21 | 89.30 (10) | C29—C28—H28 | 119.5 (18) |
C23—Cr2—C26 | 141.21 (10) | Cr2—C28—H28 | 124.7 (19) |
C22—Cr2—C26 | 87.83 (9) | O6—C23—Cr2 | 179.2 (2) |
C21—Cr2—C26 | 128.90 (10) | C26—C25—C24 | 121.0 (2) |
C23—Cr2—C28 | 88.43 (10) | C26—C25—Cr2 | 69.68 (13) |
C22—Cr2—C28 | 131.17 (9) | C24—C25—Cr2 | 76.77 (12) |
C21—Cr2—C28 | 139.35 (9) | C26—C25—H25 | 119.0 (17) |
C26—Cr2—C28 | 66.19 (10) | C24—C25—H25 | 120.0 (17) |
C23—Cr2—C27 | 106.05 (10) | Cr2—C25—H25 | 128.5 (18) |
C22—Cr2—C27 | 98.64 (9) | C28—C29—C24 | 121.0 (2) |
C21—Cr2—C27 | 162.61 (10) | C28—C29—Cr2 | 69.70 (13) |
C26—Cr2—C27 | 37.00 (10) | C24—C29—Cr2 | 76.63 (13) |
C28—Cr2—C27 | 36.94 (10) | C28—C29—H29 | 118.1 (18) |
C23—Cr2—C25 | 164.53 (9) | C24—C29—H29 | 120.9 (18) |
C22—Cr2—C25 | 106.17 (9) | Cr2—C29—H29 | 126.2 (18) |
C21—Cr2—C25 | 96.63 (9) | N2—C31—H31A | 113.6 (19) |
C26—Cr2—C25 | 36.78 (9) | N2—C31—H31B | 109.5 (19) |
C28—Cr2—C25 | 77.62 (9) | H31A—C31—H31B | 111 (3) |
C27—Cr2—C25 | 66.35 (9) | N2—C31—H31C | 111.7 (18) |
C23—Cr2—C29 | 99.66 (9) | H31A—C31—H31C | 105 (3) |
C22—Cr2—C29 | 164.52 (9) | H31B—C31—H31C | 106 (3) |
C21—Cr2—C29 | 104.10 (9) | C7—C8—C9 | 121.6 (2) |
C26—Cr2—C29 | 77.75 (9) | C7—C8—Cr1 | 72.45 (13) |
C28—Cr2—C29 | 36.77 (8) | C9—C8—Cr1 | 74.05 (12) |
C27—Cr2—C29 | 66.38 (9) | C7—C8—H8 | 118.2 (17) |
C25—Cr2—C29 | 65.12 (8) | C9—C8—H8 | 120.1 (17) |
C23—Cr2—C24 | 131.00 (9) | Cr1—C8—H8 | 122.9 (17) |
C22—Cr2—C24 | 140.72 (8) | O1—C1—Cr1 | 179.8 (2) |
C21—Cr2—C24 | 86.80 (9) | C8—C7—C6 | 117.9 (2) |
C26—Cr2—C24 | 65.23 (8) | C8—C7—Cr1 | 70.46 (13) |
C28—Cr2—C24 | 64.82 (8) | C6—C7—Cr1 | 71.32 (13) |
C27—Cr2—C24 | 77.24 (8) | C8—C7—H7 | 120.7 (18) |
C25—Cr2—C24 | 36.00 (7) | C6—C7—H7 | 121.3 (17) |
C29—Cr2—C24 | 35.49 (8) | Cr1—C7—H7 | 126.4 (18) |
N2—C24—C29 | 121.64 (19) | N1—C11—H11A | 109.5 (17) |
N2—C24—C25 | 121.6 (2) | N1—C11—H11B | 108.8 (17) |
C29—C24—C25 | 116.7 (2) | H11A—C11—H11B | 106 (2) |
N2—C24—Cr2 | 134.32 (15) | N1—C11—H11C | 114.2 (18) |
C29—C24—Cr2 | 67.88 (12) | H11A—C11—H11C | 109 (2) |
C25—C24—Cr2 | 67.23 (12) | H11B—C11—H11C | 109 (2) |
C6—C5—C4 | 121.0 (2) | C27—C26—C25 | 121.2 (2) |
C6—C5—Cr1 | 69.75 (12) | C27—C26—Cr2 | 72.24 (14) |
C4—C5—Cr1 | 77.11 (12) | C25—C26—Cr2 | 73.55 (13) |
C6—C5—H5 | 120.1 (16) | C27—C26—H26 | 120 (2) |
C4—C5—H5 | 118.8 (16) | C25—C26—H26 | 118 (2) |
Cr1—C5—H5 | 127.1 (15) | Cr2—C26—H26 | 126 (2) |
C4—N1—C11 | 119.87 (19) | N2—C30—H30A | 110.2 (16) |
C4—N1—C10 | 119.31 (18) | N2—C30—H30B | 109.3 (18) |
C11—N1—C10 | 116.18 (19) | H30A—C30—H30B | 107 (2) |
C24—N2—C30 | 119.84 (19) | N2—C30—H30C | 110.1 (18) |
C24—N2—C31 | 119.74 (19) | H30A—C30—H30C | 110 (2) |
C30—N2—C31 | 115.49 (19) | H30B—C30—H30C | 111 (3) |
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