Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S160053680601511X/bt2062sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S160053680601511X/bt2062Isup2.hkl |
CCDC reference: 610704
Key indicators
- Single-crystal X-ray study
- T = 293 K
- Mean (C-C) = 0.013 Å
- Disorder in main residue
- R factor = 0.053
- wR factor = 0.126
- Data-to-parameter ratio = 16.2
checkCIF/PLATON results
No syntax errors found
Alert level B PLAT021_ALERT_1_B Ratio Unique / Expected Reflections too High ... 2.11 PLAT242_ALERT_2_B Check Low Ueq as Compared to Neighbors for C18
Alert level C PLAT026_ALERT_3_C Ratio Observed / Unique Reflections too Low .... 40 Perc. PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings Differ .... ? PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)... ? PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given ....... ? PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 2.52 Ratio PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.16 Ratio PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C15 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C17 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C19 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C25 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C1 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C7 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for N3 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C13 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C21 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C23 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C26 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for Re PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for S1' PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for S2' PLAT301_ALERT_3_C Main Residue Disorder ......................... 10.00 Perc. PLAT342_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 13 PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond C1 - C2 ... 1.39 Ang. PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond C1 - C6 ... 1.39 Ang. PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond C2 - C3 ... 1.39 Ang. PLAT731_ALERT_1_C Bond Calc 1.483(17), Rep 1.483(8) ...... 2.12 su-Rat C15 -C16 1.555 1.555 PLAT731_ALERT_1_C Bond Calc 1.471(17), Rep 1.470(8) ...... 2.12 su-Rat C19 -C20 1.555 1.555 PLAT731_ALERT_1_C Bond Calc 1.47(2), Rep 1.474(8) ...... 2.50 su-Rat C27 -C28 1.555 1.555 PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 1 C16 H36 N
Alert level G REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is correct. If it is not, please give the correct count in the _publ_section_exptl_refinement section of the submitted CIF. From the CIF: _diffrn_reflns_theta_max 27.49 From the CIF: _reflns_number_total 8440 Count of symmetry unique reflns 3997 Completeness (_total/calc) 211.16% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 4443 Fraction of Friedel pairs measured 1.112 Are heavy atom types Z>Si present yes
0 ALERT level A = In general: serious problem 2 ALERT level B = Potentially serious problem 29 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 6 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 19 ALERT type 2 Indicator that the structure model may be wrong or deficient 4 ALERT type 3 Indicator that the structure quality may be low 3 ALERT type 4 Improvement, methodology, query or suggestion
Data collection: SMART (Bruker, 1997); cell refinement: SAINT (Bruker, 1997); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Bruker, 1997); software used to prepare material for publication: SHELXTL.
(C16H36N)[Re(C6H5NS)2O] | Dx = 1.468 Mg m−3 |
Mr = 691.00 | Mo Kα radiation, λ = 0.71073 Å |
Orthorhombic, P212121 | Cell parameters from 860 reflections |
a = 11.821 (5) Å | θ = 2.4–25.1° |
b = 15.426 (6) Å | µ = 4.04 mm−1 |
c = 17.145 (7) Å | T = 293 K |
V = 3126 (2) Å3 | Block, dark red |
Z = 4 | 0.5 × 0.45 × 0.38 mm |
F(000) = 1400 |
Bruker SMART CCD area-detector diffractometer | 7067 independent reflections |
Radiation source: fine-focus sealed tube | 3328 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.072 |
ω scans | θmax = 27.5°, θmin = 1.8° |
Absorption correction: multi-scan (SADABS; Sheldrick, 1996) | h = −12→15 |
Tmin = 0.165, Tmax = 0.225 | k = −19→19 |
18480 measured reflections | l = −21→22 |
Refinement on F2 | Secondary atom site location: difference Fourier map |
Least-squares matrix: full | Hydrogen site location: inferred from neighbouring sites |
R[F2 > 2σ(F2)] = 0.053 | H atoms treated by a mixture of independent and constrained refinement |
wR(F2) = 0.125 | w = 1/[σ2(Fo2) + (0.0642P)2] where P = (Fo2 + 2Fc2)/3 |
S = 0.84 | (Δ/σ)max = 0.003 |
7067 reflections | Δρmax = 1.16 e Å−3 |
254 parameters | Δρmin = −1.37 e Å−3 |
96 restraints | Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881 |
Primary atom site location: structure-invariant direct methods | Absolute structure parameter: 0.000 (15) |
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 | Occ. (<1) | |
Re | 0.40625 (3) | 0.02251 (2) | 0.582367 (18) | 0.07502 (9) | |
S1 | 0.2124 (2) | 0.01167 (18) | 0.58611 (17) | 0.1032 (7) | 0.882 (4) |
S2 | 0.5593 (2) | 0.0259 (2) | 0.49904 (15) | 0.1032 (7) | 0.882 (4) |
N1 | 0.3904 (5) | −0.1060 (3) | 0.5513 (3) | 0.0783 (13) | 0.882 (4) |
H1A | 0.4472 | −0.1340 | 0.5326 | 0.094* | |
N2 | 0.3824 (5) | 0.1517 (4) | 0.5359 (3) | 0.0783 (13) | 0.882 (4) |
H2A | 0.3242 | 0.1831 | 0.5461 | 0.094* | |
S1' | 0.3904 (5) | −0.1060 (3) | 0.5513 (3) | 0.0783 (13) | 0.12 |
S2' | 0.3824 (5) | 0.1517 (4) | 0.5359 (3) | 0.0783 (3) | 0.12 |
N1' | 0.2124 (2) | 0.01167 (18) | 0.58611 (17) | 0.1032 (7) | 0.12 |
N2' | 0.5593 (2) | 0.0259 (2) | 0.49904 (15) | 0.1032 (2) | 0.12 |
N3 | 0.3777 (7) | −0.1766 (6) | 0.8077 (4) | 0.109 (3) | |
O | 0.4557 (5) | 0.0315 (4) | 0.6736 (3) | 0.0971 (18) | |
C1 | 0.2865 (7) | −0.1467 (4) | 0.5610 (6) | 0.1222 (17) | |
C2 | 0.1917 (5) | −0.0985 (6) | 0.5817 (6) | 0.1222 (17) | |
C3 | 0.0916 (7) | −0.1435 (4) | 0.5933 (5) | 0.1222 (17) | |
H3A | 0.0281 | −0.1129 | 0.6096 | 0.147* | |
C4 | 0.0822 (7) | −0.2320 (4) | 0.5816 (6) | 0.1222 (17) | |
H4A | 0.0132 | −0.2604 | 0.5866 | 0.147* | |
C5 | 0.1798 (5) | −0.2764 (7) | 0.5620 (6) | 0.1222 (17) | |
H5A | 0.1759 | −0.3364 | 0.5567 | 0.147* | |
C6 | 0.2828 (7) | −0.2362 (5) | 0.5498 (6) | 0.1222 (17) | |
H6A | 0.3466 | −0.2673 | 0.5349 | 0.147* | |
C7 | 0.4676 (7) | 0.1783 (5) | 0.4893 (6) | 0.1317 (19) | |
C8 | 0.5609 (6) | 0.1288 (7) | 0.4658 (5) | 0.1317 (19) | |
C9 | 0.6439 (8) | 0.1650 (5) | 0.4160 (5) | 0.1317 (19) | |
H9A | 0.7070 | 0.1333 | 0.4007 | 0.158* | |
C10 | 0.6274 (7) | 0.2500 (5) | 0.3908 (5) | 0.1317 (19) | |
H10A | 0.6807 | 0.2760 | 0.3585 | 0.158* | |
C11 | 0.5314 (6) | 0.2964 (7) | 0.4138 (5) | 0.1317 (19) | |
H11A | 0.5233 | 0.3530 | 0.3958 | 0.158* | |
C12 | 0.4474 (9) | 0.2629 (5) | 0.4618 (5) | 0.1317 (19) | |
H12A | 0.3827 | 0.2940 | 0.4749 | 0.158* | |
C13 | 0.4570 (6) | −0.1883 (6) | 0.7395 (6) | 0.113 (4) | |
H13A | 0.4141 | −0.2128 | 0.6966 | 0.136* | |
H13B | 0.4827 | −0.1314 | 0.7232 | 0.136* | |
C14 | 0.5581 (7) | −0.2437 (8) | 0.7525 (5) | 0.162 (6) | |
H14A | 0.5337 | −0.3008 | 0.7690 | 0.195* | |
H14B | 0.6033 | −0.2189 | 0.7942 | 0.195* | |
C15 | 0.6293 (9) | −0.2521 (7) | 0.6813 (7) | 0.214 (8) | |
H15A | 0.6812 | −0.3002 | 0.6880 | 0.257* | |
H15B | 0.5810 | −0.2651 | 0.6370 | 0.257* | |
C16 | 0.6947 (12) | −0.1722 (8) | 0.6645 (10) | 0.227 (8) | |
H16A | 0.7350 | −0.1791 | 0.6163 | 0.341* | |
H16B | 0.7476 | −0.1619 | 0.7060 | 0.341* | |
H16C | 0.6439 | −0.1239 | 0.6604 | 0.341* | |
C17 | 0.4366 (10) | −0.1363 (6) | 0.8756 (5) | 0.151 (5) | |
H17A | 0.3826 | −0.1305 | 0.9179 | 0.181* | |
H17B | 0.4954 | −0.1757 | 0.8931 | 0.181* | |
C18 | 0.4886 (9) | −0.0504 (6) | 0.8612 (5) | 0.154 (5) | |
H18A | 0.4318 | −0.0095 | 0.8436 | 0.185* | |
H18B | 0.5467 | −0.0549 | 0.8214 | 0.185* | |
C19 | 0.5388 (10) | −0.0209 (7) | 0.9360 (6) | 0.220 (7) | |
H19A | 0.4781 | −0.0136 | 0.9736 | 0.264* | |
H19B | 0.5880 | −0.0664 | 0.9555 | 0.264* | |
C20 | 0.6040 (13) | 0.0602 (8) | 0.9326 (8) | 0.230 (8) | |
H20A | 0.6341 | 0.0730 | 0.9833 | 0.345* | |
H20B | 0.5554 | 0.1066 | 0.9162 | 0.345* | |
H20C | 0.6649 | 0.0539 | 0.8961 | 0.345* | |
C21 | 0.2800 (6) | −0.1162 (7) | 0.7779 (4) | 0.109 (4) | |
H21A | 0.3125 | −0.0612 | 0.7620 | 0.131* | |
H21B | 0.2461 | −0.1425 | 0.7322 | 0.131* | |
C22 | 0.1895 (7) | −0.0990 (7) | 0.8360 (6) | 0.147 (5) | |
H22A | 0.1500 | −0.1524 | 0.8483 | 0.176* | |
H22B | 0.2222 | −0.0764 | 0.8837 | 0.176* | |
C23 | 0.1094 (8) | −0.0351 (5) | 0.8025 (7) | 0.159 (5) | |
H23A | 0.0980 | −0.0479 | 0.7477 | 0.190* | |
H23B | 0.0369 | −0.0404 | 0.8286 | 0.190* | |
C24 | 0.1512 (11) | 0.0550 (6) | 0.8108 (9) | 0.230 (8) | |
H24A | 0.0984 | 0.0942 | 0.7871 | 0.345* | |
H24B | 0.2234 | 0.0603 | 0.7855 | 0.345* | |
H24C | 0.1590 | 0.0688 | 0.8651 | 0.345* | |
C25 | 0.3342 (9) | −0.2654 (7) | 0.8368 (5) | 0.149 (5) | |
H25A | 0.3985 | −0.2998 | 0.8533 | 0.178* | |
H25B | 0.2867 | −0.2560 | 0.8822 | 0.178* | |
C26 | 0.2690 (9) | −0.3155 (5) | 0.7785 (6) | 0.147 (5) | |
H26A | 0.3134 | −0.3239 | 0.7315 | 0.177* | |
H26B | 0.2000 | −0.2851 | 0.7648 | 0.177* | |
C27 | 0.2421 (10) | −0.4005 (6) | 0.8153 (8) | 0.201 (7) | |
H27A | 0.3125 | −0.4299 | 0.8274 | 0.241* | |
H27B | 0.2030 | −0.3899 | 0.8641 | 0.241* | |
C28 | 0.1720 (13) | −0.4582 (11) | 0.7668 (11) | 0.276 (11) | |
H28A | 0.1613 | −0.5124 | 0.7933 | 0.414* | |
H28B | 0.2093 | −0.4683 | 0.7178 | 0.414* | |
H28C | 0.0998 | −0.4316 | 0.7576 | 0.414* |
U11 | U22 | U33 | U12 | U13 | U23 | |
Re | 0.0987 (2) | 0.06705 (16) | 0.05930 (15) | 0.0038 (2) | −0.00977 (19) | 0.00404 (18) |
S1 | 0.1138 (15) | 0.0896 (13) | 0.1063 (14) | 0.0079 (12) | −0.0049 (11) | 0.0048 (14) |
S2 | 0.1138 (15) | 0.0896 (13) | 0.1063 (14) | 0.0079 (12) | −0.0049 (11) | 0.0048 (14) |
N1 | 0.086 (3) | 0.086 (3) | 0.063 (2) | 0.001 (3) | −0.005 (2) | 0.000 (2) |
N2 | 0.086 (3) | 0.086 (3) | 0.063 (2) | 0.001 (3) | −0.005 (2) | 0.000 (2) |
S1' | 0.086 (3) | 0.086 (3) | 0.063 (2) | 0.001 (3) | −0.005 (2) | 0.000 (2) |
S2' | 0.0861 (7) | 0.0860 (6) | 0.0628 (4) | 0.001 (5) | −0.005 (6) | 0.000 (5) |
N1' | 0.1138 (15) | 0.0896 (13) | 0.1063 (14) | 0.0079 (12) | −0.0049 (11) | 0.0048 (14) |
N2' | 0.1138 (5) | 0.0896 (3) | 0.1063 (3) | 0.008 (2) | −0.005 (3) | 0.005 (3) |
N3 | 0.110 (5) | 0.130 (6) | 0.088 (5) | −0.013 (5) | −0.006 (5) | 0.046 (5) |
O | 0.117 (4) | 0.086 (4) | 0.089 (4) | −0.018 (4) | −0.027 (3) | 0.015 (4) |
C1 | 0.148 (4) | 0.104 (3) | 0.115 (3) | −0.027 (3) | −0.035 (4) | 0.000 (3) |
C2 | 0.148 (4) | 0.104 (3) | 0.115 (3) | −0.027 (3) | −0.035 (4) | 0.000 (3) |
C3 | 0.148 (4) | 0.104 (3) | 0.115 (3) | −0.027 (3) | −0.035 (4) | 0.000 (3) |
C4 | 0.148 (4) | 0.104 (3) | 0.115 (3) | −0.027 (3) | −0.035 (4) | 0.000 (3) |
C5 | 0.148 (4) | 0.104 (3) | 0.115 (3) | −0.027 (3) | −0.035 (4) | 0.000 (3) |
C6 | 0.148 (4) | 0.104 (3) | 0.115 (3) | −0.027 (3) | −0.035 (4) | 0.000 (3) |
C7 | 0.174 (5) | 0.110 (4) | 0.111 (3) | −0.044 (3) | −0.033 (3) | 0.000 (3) |
C8 | 0.174 (5) | 0.110 (4) | 0.111 (3) | −0.044 (3) | −0.033 (3) | 0.000 (3) |
C9 | 0.174 (5) | 0.110 (4) | 0.111 (3) | −0.044 (3) | −0.033 (3) | 0.000 (3) |
C10 | 0.174 (5) | 0.110 (4) | 0.111 (3) | −0.044 (3) | −0.033 (3) | 0.000 (3) |
C11 | 0.174 (5) | 0.110 (4) | 0.111 (3) | −0.044 (3) | −0.033 (3) | 0.000 (3) |
C12 | 0.174 (5) | 0.110 (4) | 0.111 (3) | −0.044 (3) | −0.033 (3) | 0.000 (3) |
C13 | 0.130 (8) | 0.081 (6) | 0.129 (8) | 0.000 (6) | −0.009 (7) | 0.032 (6) |
C14 | 0.190 (14) | 0.136 (10) | 0.161 (11) | −0.003 (10) | −0.015 (12) | 0.042 (10) |
C15 | 0.174 (15) | 0.179 (16) | 0.29 (2) | 0.012 (12) | 0.023 (15) | 0.026 (16) |
C16 | 0.218 (16) | 0.26 (2) | 0.205 (16) | 0.065 (16) | 0.029 (14) | −0.026 (16) |
C17 | 0.196 (12) | 0.186 (12) | 0.071 (6) | −0.063 (10) | −0.042 (7) | 0.028 (7) |
C18 | 0.202 (12) | 0.172 (14) | 0.089 (8) | −0.050 (10) | −0.027 (7) | −0.018 (8) |
C19 | 0.292 (16) | 0.209 (16) | 0.159 (13) | −0.110 (14) | 0.056 (12) | −0.026 (12) |
C20 | 0.32 (2) | 0.179 (14) | 0.189 (14) | −0.085 (16) | 0.071 (15) | −0.025 (12) |
C21 | 0.117 (8) | 0.136 (9) | 0.076 (6) | −0.010 (7) | 0.007 (6) | 0.025 (6) |
C22 | 0.180 (11) | 0.143 (11) | 0.117 (9) | −0.003 (10) | 0.027 (8) | 0.029 (8) |
C23 | 0.145 (10) | 0.144 (11) | 0.187 (11) | −0.001 (11) | 0.061 (9) | 0.024 (9) |
C24 | 0.202 (13) | 0.221 (19) | 0.267 (16) | 0.064 (12) | 0.132 (12) | 0.099 (14) |
C25 | 0.217 (13) | 0.144 (11) | 0.085 (7) | −0.043 (9) | −0.016 (8) | 0.043 (7) |
C26 | 0.156 (11) | 0.124 (9) | 0.162 (11) | −0.013 (9) | 0.005 (9) | 0.069 (8) |
C27 | 0.237 (17) | 0.107 (10) | 0.260 (18) | −0.026 (12) | −0.045 (14) | 0.060 (11) |
C28 | 0.233 (18) | 0.168 (19) | 0.43 (3) | −0.047 (15) | 0.06 (2) | −0.01 (2) |
Re—O | 1.676 (5) | C15—H15A | 0.9700 |
Re—N1 | 2.061 (5) | C15—H15B | 0.9700 |
Re—N2 | 2.164 (5) | C16—H16A | 0.9600 |
Re—S1 | 2.299 (3) | C16—H16B | 0.9600 |
Re—S2 | 2.306 (3) | C16—H16C | 0.9600 |
S1—C2 | 1.718 (10) | C17—C18 | 1.482 (7) |
S2—C8 | 1.686 (10) | C17—H17A | 0.9700 |
N1—C1 | 1.390 (9) | C17—H17B | 0.9700 |
N1—H1A | 0.8600 | C18—C19 | 1.485 (7) |
N2—C7 | 1.349 (10) | C18—H18A | 0.9700 |
N2—H2A | 0.8600 | C18—H18B | 0.9700 |
N3—C17 | 1.493 (11) | C19—C20 | 1.470 (8) |
N3—C13 | 1.509 (12) | C19—H19A | 0.9700 |
N3—C25 | 1.546 (13) | C19—H19B | 0.9700 |
N3—C21 | 1.569 (11) | C20—H20A | 0.9600 |
C1—C2 | 1.390 (7) | C20—H20B | 0.9600 |
C1—C6 | 1.395 (7) | C20—H20C | 0.9600 |
C2—C3 | 1.386 (7) | C21—C22 | 1.486 (7) |
C3—C4 | 1.384 (7) | C21—H21A | 0.9700 |
C3—H3A | 0.9300 | C21—H21B | 0.9700 |
C4—C5 | 1.383 (7) | C22—C23 | 1.482 (7) |
C4—H4A | 0.9300 | C22—H22A | 0.9700 |
C5—C6 | 1.382 (7) | C22—H22B | 0.9700 |
C5—H5A | 0.9300 | C23—C24 | 1.482 (8) |
C6—H6A | 0.9300 | C23—H23A | 0.9700 |
C7—C8 | 1.400 (7) | C23—H23B | 0.9700 |
C7—C12 | 1.408 (7) | C24—H24A | 0.9600 |
C8—C9 | 1.415 (7) | C24—H24B | 0.9600 |
C9—C10 | 1.395 (7) | C24—H24C | 0.9600 |
C9—H9A | 0.9300 | C25—C26 | 1.481 (7) |
C10—C11 | 1.398 (7) | C25—H25A | 0.9700 |
C10—H10A | 0.9300 | C25—H25B | 0.9700 |
C11—C12 | 1.391 (7) | C26—C27 | 1.489 (7) |
C11—H11A | 0.9300 | C26—H26A | 0.9700 |
C12—H12A | 0.9300 | C26—H26B | 0.9700 |
C13—C14 | 1.486 (7) | C27—C28 | 1.474 (8) |
C13—H13A | 0.9700 | C27—H27A | 0.9700 |
C13—H13B | 0.9700 | C27—H27B | 0.9700 |
C14—C15 | 1.489 (7) | C28—H28A | 0.9600 |
C14—H14A | 0.9700 | C28—H28B | 0.9600 |
C14—H14B | 0.9700 | C28—H28C | 0.9600 |
C15—C16 | 1.483 (8) | ||
O—Re—N1 | 110.6 (3) | C15—C16—H16A | 109.5 |
O—Re—N2 | 108.3 (3) | C15—C16—H16B | 109.5 |
N1—Re—N2 | 141.11 (18) | H16A—C16—H16B | 109.5 |
O—Re—S1 | 109.1 (2) | C15—C16—H16C | 109.5 |
N1—Re—S1 | 81.17 (17) | H16A—C16—H16C | 109.5 |
N2—Re—S1 | 86.99 (17) | H16B—C16—H16C | 109.5 |
O—Re—S2 | 107.6 (2) | C18—C17—N3 | 115.8 (7) |
N1—Re—S2 | 86.17 (17) | C18—C17—H17A | 108.3 |
N2—Re—S2 | 81.54 (16) | N3—C17—H17A | 108.3 |
S1—Re—S2 | 143.24 (10) | C18—C17—H17B | 108.3 |
C2—S1—Re | 102.3 (2) | N3—C17—H17B | 108.3 |
C8—S2—Re | 103.9 (3) | H17A—C17—H17B | 107.4 |
C1—N1—Re | 119.0 (4) | C17—C18—C19 | 107.2 (8) |
C1—N1—H1A | 120.5 | C17—C18—H18A | 110.3 |
Re—N1—H1A | 120.5 | C19—C18—H18A | 110.3 |
C7—N2—Re | 113.6 (4) | C17—C18—H18B | 110.3 |
C7—N2—H2A | 123.2 | C19—C18—H18B | 110.3 |
Re—N2—H2A | 123.2 | H18A—C18—H18B | 108.5 |
C17—N3—C13 | 111.4 (8) | C20—C19—C18 | 115.8 (10) |
C17—N3—C25 | 105.7 (6) | C20—C19—H19A | 108.3 |
C13—N3—C25 | 110.5 (8) | C18—C19—H19A | 108.3 |
C17—N3—C21 | 110.5 (8) | C20—C19—H19B | 108.3 |
C13—N3—C21 | 106.0 (6) | C18—C19—H19B | 108.3 |
C25—N3—C21 | 112.7 (7) | H19A—C19—H19B | 107.4 |
N1—C1—C2 | 120.1 (6) | C19—C20—H20A | 109.5 |
N1—C1—C6 | 117.3 (6) | C19—C20—H20B | 109.5 |
C2—C1—C6 | 122.7 (8) | H20A—C20—H20B | 109.5 |
C3—C2—C1 | 117.1 (8) | C19—C20—H20C | 109.5 |
C3—C2—S1 | 127.6 (6) | H20A—C20—H20C | 109.5 |
C1—C2—S1 | 115.2 (5) | H20B—C20—H20C | 109.5 |
C4—C3—C2 | 122.8 (8) | C22—C21—N3 | 114.7 (7) |
C4—C3—H3A | 118.6 | C22—C21—H21A | 108.6 |
C2—C3—H3A | 118.6 | N3—C21—H21A | 108.6 |
C5—C4—C3 | 117.2 (8) | C22—C21—H21B | 108.6 |
C5—C4—H4A | 121.4 | N3—C21—H21B | 108.6 |
C3—C4—H4A | 121.4 | H21A—C21—H21B | 107.6 |
C6—C5—C4 | 123.3 (9) | C23—C22—C21 | 108.6 (8) |
C6—C5—H5A | 118.4 | C23—C22—H22A | 110.0 |
C4—C5—H5A | 118.4 | C21—C22—H22A | 110.0 |
C5—C6—C1 | 116.8 (8) | C23—C22—H22B | 110.0 |
C5—C6—H6A | 121.6 | C21—C22—H22B | 110.0 |
C1—C6—H6A | 121.6 | H22A—C22—H22B | 108.4 |
N2—C7—C8 | 126.3 (7) | C24—C23—C22 | 112.0 (10) |
N2—C7—C12 | 110.7 (7) | C24—C23—H23A | 109.2 |
C8—C7—C12 | 122.9 (9) | C22—C23—H23A | 109.2 |
C7—C8—C9 | 120.3 (9) | C24—C23—H23B | 109.2 |
C7—C8—S2 | 114.0 (6) | C22—C23—H23B | 109.2 |
C9—C8—S2 | 125.6 (6) | H23A—C23—H23B | 107.9 |
C10—C9—C8 | 117.4 (9) | C23—C24—H24A | 109.5 |
C10—C9—H9A | 121.3 | C23—C24—H24B | 109.5 |
C8—C9—H9A | 121.3 | H24A—C24—H24B | 109.5 |
C9—C10—C11 | 120.5 (9) | C23—C24—H24C | 109.5 |
C9—C10—H10A | 119.7 | H24A—C24—H24C | 109.5 |
C11—C10—H10A | 119.7 | H24B—C24—H24C | 109.5 |
C12—C11—C10 | 123.8 (10) | C26—C25—N3 | 114.7 (7) |
C12—C11—H11A | 118.1 | C26—C25—H25A | 108.6 |
C10—C11—H11A | 118.1 | N3—C25—H25A | 108.6 |
C11—C12—C7 | 114.9 (9) | C26—C25—H25B | 108.6 |
C11—C12—H12A | 122.5 | N3—C25—H25B | 108.6 |
C7—C12—H12A | 122.5 | H25A—C25—H25B | 107.6 |
C14—C13—N3 | 116.9 (8) | C25—C26—C27 | 106.5 (9) |
C14—C13—H13A | 108.1 | C25—C26—H26A | 110.4 |
N3—C13—H13A | 108.1 | C27—C26—H26A | 110.4 |
C14—C13—H13B | 108.1 | C25—C26—H26B | 110.4 |
N3—C13—H13B | 108.1 | C27—C26—H26B | 110.4 |
H13A—C13—H13B | 107.3 | H26A—C26—H26B | 108.6 |
C13—C14—C15 | 112.4 (8) | C28—C27—C26 | 114.4 (11) |
C13—C14—H14A | 109.1 | C28—C27—H27A | 108.7 |
C15—C14—H14A | 109.1 | C26—C27—H27A | 108.7 |
C13—C14—H14B | 109.1 | C28—C27—H27B | 108.7 |
C15—C14—H14B | 109.1 | C26—C27—H27B | 108.7 |
H14A—C14—H14B | 107.8 | H27A—C27—H27B | 107.6 |
C16—C15—C14 | 112.4 (11) | C27—C28—H28A | 109.5 |
C16—C15—H15A | 109.1 | C27—C28—H28B | 109.5 |
C14—C15—H15A | 109.1 | H28A—C28—H28B | 109.5 |
C16—C15—H15B | 109.1 | C27—C28—H28C | 109.5 |
C14—C15—H15B | 109.1 | H28A—C28—H28C | 109.5 |
H15A—C15—H15B | 107.9 | H28B—C28—H28C | 109.5 |
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