Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536804008980/fl6100sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536804008980/fl6100Isup2.hkl |
CCDC reference: 239072
Key indicators
- Single-crystal X-ray study
- T = 100 K
- Mean (C-C) = 0.004 Å
- R factor = 0.041
- wR factor = 0.089
- Data-to-parameter ratio = 37.9
checkCIF/PLATON results
No syntax errors found
Alert level A REFLT03_ALERT_3_A Reflection count > 15% excess reflns - sys abs data present? From the CIF: _diffrn_reflns_theta_max 27.50 From the CIF: _diffrn_reflns_theta_full 0.00 From the CIF: _reflns_number_total 14762 TEST2: Reflns within _diffrn_reflns_theta_max Count of symmetry unique reflns 8645 Completeness (_total/calc) 170.76%
Author Response: This crystal is twinned and final refinement was executed using a SHELXL HKLF 5 reflection file which sets MERGE 0. Thus, equivalent reflections in the data set were not merged because of possible differing degrees of overlap resulting from the twinning. I believe this is the proper way to refine the twinned data but would welcome a suggestion as to how to obtain the desired reflection count. Also, this alert indicates a value of 0 for the item _diffrn_reflns_theta_full from the CIF but as can be seen just above, this CIF has a value of 27.50 for this item. |
_PLAT094_ALERT_2_C: Explanation given in _refine_special_details
Alert level B PLAT021_ALERT_1_B Ratio Unique / Expected Reflections too High ... 1.71
Alert level C PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 2.28 PLAT155_ALERT_4_C The Triclinic Unitcell is NOT Reduced .......... ?
1 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 2 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 1 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 1 ALERT type 4 Improvement, methodology, query or suggestion
Data collection: SMART (Bruker, 2000); cell refinement: SMART; data reduction: SAINT (Bruker, 2002); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Bruker, 2000); software used to prepare material for publication: SHELXTL.
[Pd2(C26H48P2)3] | Z = 1 |
Mr = 1480.55 | F(000) = 794 |
Triclinic, P1 | Dx = 1.303 Mg m−3 |
Hall symbol: -P 1 | Mo Kα radiation, λ = 0.71073 Å |
a = 10.732 (1) Å | Cell parameters from 9913 reflections |
b = 12.442 (1) Å | θ = 2.3–28.2° |
c = 15.523 (1) Å | µ = 0.65 mm−1 |
α = 106.244 (2)° | T = 100 K |
β = 73.645 (2)° | Plate, yellow |
γ = 102.621 (2)° | 0.20 × 0.16 × 0.02 mm |
V = 1887.4 (3) Å3 |
Bruker SMART CCD area-detector diffractometer | 14762 independent reflections |
Radiation source: fine-focus sealed tube | 11113 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.034 |
φ and ω scans | θmax = 27.5°, θmin = 1.4° |
Absorption correction: multi-scan (TWINABS; Sheldrick, 2002) | h = −13→13 |
Tmin = 0.851, Tmax = 0.987 | k = −16→15 |
19239 measured reflections | l = 0→20 |
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)] = 0.041 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.089 | H-atom parameters constrained |
S = 0.94 | w = 1/[σ2(Fo2) + (0.0366P)2] where P = (Fo2 + 2Fc2)/3 |
14762 reflections | (Δ/σ)max = 0.002 |
389 parameters | Δρmax = 1.56 e Å−3 |
0 restraints | Δρmin = −0.68 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. H-atoms were placed in calculated positions (C—H = 0.99 Å) and included as riding contributions with isotropic displacement parameters 1.2 times those of the attached carbon atoms. The largest features in the final difference map are < 1 Å from the metals atoms and are considered to reflect inadequacies in the absorption correction as a consequence of the plate-like habit of the crystal. |
x | y | z | Uiso*/Ueq | ||
Pd | 0.87043 (2) | 0.207392 (19) | 0.198566 (16) | 0.01494 (6) | |
P1 | 0.84338 (7) | 0.12225 (6) | 0.31803 (5) | 0.01629 (16) | |
P2 | 0.75923 (7) | 0.34801 (6) | 0.29766 (5) | 0.01570 (16) | |
P3 | 0.95151 (7) | 0.17745 (6) | 0.04164 (5) | 0.01135 (15) | |
C1 | 0.9697 (3) | 0.0913 (2) | 0.36509 (19) | 0.0179 (6) | |
H1 | 0.9264 | 0.0769 | 0.4277 | 0.021* | |
C2 | 1.0795 (3) | 0.1913 (2) | 0.3752 (2) | 0.0197 (6) | |
H2A | 1.0415 | 0.2597 | 0.4141 | 0.024* | |
H2B | 1.1248 | 0.2060 | 0.3137 | 0.024* | |
C3 | 1.1790 (3) | 0.1683 (2) | 0.4192 (2) | 0.0227 (7) | |
H3A | 1.2497 | 0.2342 | 0.4244 | 0.027* | |
H3B | 1.1349 | 0.1578 | 0.4821 | 0.027* | |
C4 | 1.2383 (3) | 0.0630 (2) | 0.3615 (2) | 0.0253 (7) | |
H4A | 1.2925 | 0.0776 | 0.3016 | 0.030* | |
H4B | 1.2965 | 0.0460 | 0.3938 | 0.030* | |
C5 | 1.1339 (3) | −0.0376 (2) | 0.3445 (2) | 0.0234 (7) | |
H5A | 1.0903 | −0.0604 | 0.4033 | 0.028* | |
H5B | 1.1757 | −0.1018 | 0.3009 | 0.028* | |
C6 | 1.0307 (3) | −0.0131 (2) | 0.3050 (2) | 0.0206 (7) | |
H6A | 0.9606 | −0.0795 | 0.3000 | 0.025* | |
H6B | 1.0719 | −0.0010 | 0.2422 | 0.025* | |
C7 | 0.7247 (3) | −0.0129 (2) | 0.31320 (19) | 0.0165 (6) | |
H7 | 0.7712 | −0.0712 | 0.2635 | 0.020* | |
C8 | 0.6069 (3) | −0.0032 (2) | 0.2808 (2) | 0.0206 (7) | |
H8A | 0.5566 | 0.0536 | 0.3278 | 0.025* | |
H8B | 0.6380 | 0.0229 | 0.2227 | 0.025* | |
C9 | 0.5180 (3) | −0.1168 (2) | 0.2651 (2) | 0.0231 (7) | |
H9A | 0.4397 | −0.1072 | 0.2478 | 0.028* | |
H9B | 0.5655 | −0.1710 | 0.2133 | 0.028* | |
C10 | 0.4744 (3) | −0.1642 (2) | 0.3500 (2) | 0.0251 (7) | |
H10A | 0.4217 | −0.2401 | 0.3358 | 0.030* | |
H10B | 0.4178 | −0.1145 | 0.3997 | 0.030* | |
C11 | 0.5904 (3) | −0.1737 (2) | 0.3834 (2) | 0.0262 (7) | |
H11A | 0.6406 | −0.2311 | 0.3371 | 0.031* | |
H11B | 0.5581 | −0.1993 | 0.4418 | 0.031* | |
C12 | 0.6807 (3) | −0.0602 (2) | 0.3990 (2) | 0.0228 (7) | |
H12A | 0.6337 | −0.0054 | 0.4509 | 0.027* | |
H12B | 0.7588 | −0.0702 | 0.4162 | 0.027* | |
C13 | 0.7614 (3) | 0.2206 (2) | 0.42402 (18) | 0.0177 (6) | |
H13A | 0.7005 | 0.1747 | 0.4658 | 0.021* | |
H13B | 0.8295 | 0.2672 | 0.4563 | 0.021* | |
C14 | 0.6845 (3) | 0.3001 (2) | 0.40744 (18) | 0.0186 (6) | |
H14A | 0.6786 | 0.3675 | 0.4598 | 0.022* | |
H14B | 0.5940 | 0.2608 | 0.4063 | 0.022* | |
C15 | 0.6170 (3) | 0.3893 (2) | 0.27606 (19) | 0.0158 (6) | |
H15 | 0.6531 | 0.4223 | 0.2206 | 0.019* | |
C16 | 0.5199 (3) | 0.2841 (2) | 0.2470 (2) | 0.0182 (6) | |
H16A | 0.5676 | 0.2285 | 0.1966 | 0.022* | |
H16B | 0.4786 | 0.2485 | 0.3000 | 0.022* | |
C17 | 0.4135 (3) | 0.3144 (2) | 0.2145 (2) | 0.0214 (7) | |
H17A | 0.4537 | 0.3407 | 0.1567 | 0.026* | |
H17B | 0.3484 | 0.2460 | 0.2008 | 0.026* | |
C18 | 0.3445 (3) | 0.4060 (2) | 0.2862 (2) | 0.0219 (7) | |
H18A | 0.2821 | 0.4281 | 0.2603 | 0.026* | |
H18B | 0.2932 | 0.3755 | 0.3404 | 0.026* | |
C19 | 0.4389 (3) | 0.5090 (2) | 0.3170 (2) | 0.0217 (7) | |
H19A | 0.3898 | 0.5636 | 0.3676 | 0.026* | |
H19B | 0.4809 | 0.5460 | 0.2650 | 0.026* | |
C20 | 0.5451 (3) | 0.4792 (2) | 0.35045 (19) | 0.0185 (6) | |
H20A | 0.5045 | 0.4505 | 0.4070 | 0.022* | |
H20B | 0.6087 | 0.5481 | 0.3660 | 0.022* | |
C21 | 0.8604 (3) | 0.4863 (2) | 0.33486 (19) | 0.0173 (6) | |
H21 | 0.8050 | 0.5340 | 0.3886 | 0.021* | |
C22 | 0.9761 (3) | 0.4682 (2) | 0.36416 (19) | 0.0197 (7) | |
H22A | 1.0251 | 0.4134 | 0.3137 | 0.024* | |
H22B | 0.9431 | 0.4352 | 0.4189 | 0.024* | |
C23 | 1.0688 (3) | 0.5775 (2) | 0.3872 (2) | 0.0221 (7) | |
H23A | 1.1444 | 0.5608 | 0.4033 | 0.027* | |
H23B | 1.0225 | 0.6295 | 0.4417 | 0.027* | |
C24 | 1.1188 (3) | 0.6352 (2) | 0.3071 (2) | 0.0276 (8) | |
H24A | 1.1755 | 0.7078 | 0.3254 | 0.033* | |
H24B | 1.1720 | 0.5864 | 0.2540 | 0.033* | |
C25 | 1.0036 (3) | 0.6568 (2) | 0.2796 (2) | 0.0253 (7) | |
H25A | 1.0367 | 0.6913 | 0.2256 | 0.030* | |
H25B | 0.9558 | 0.7113 | 0.3311 | 0.030* | |
C26 | 0.9088 (3) | 0.5478 (2) | 0.2555 (2) | 0.0249 (7) | |
H26A | 0.9536 | 0.4969 | 0.1994 | 0.030* | |
H26B | 0.8324 | 0.5664 | 0.2418 | 0.030* | |
C27 | 0.8374 (2) | 0.1719 (2) | −0.03045 (18) | 0.0117 (6) | |
H27 | 0.8900 | 0.1677 | −0.0954 | 0.014* | |
C28 | 0.7723 (3) | 0.2784 (2) | 0.00085 (19) | 0.0162 (6) | |
H28A | 0.8405 | 0.3445 | −0.0092 | 0.019* | |
H28B | 0.7317 | 0.2908 | 0.0679 | 0.019* | |
C29 | 0.6672 (3) | 0.2714 (2) | −0.0504 (2) | 0.0195 (6) | |
H29A | 0.6233 | 0.3396 | −0.0238 | 0.023* | |
H29B | 0.7093 | 0.2699 | −0.1162 | 0.023* | |
C30 | 0.5660 (3) | 0.1670 (2) | −0.04361 (19) | 0.0178 (6) | |
H30A | 0.5005 | 0.1633 | −0.0786 | 0.021* | |
H30B | 0.5196 | 0.1704 | 0.0218 | 0.021* | |
C31 | 0.6328 (3) | 0.0619 (2) | −0.08251 (18) | 0.0154 (6) | |
H31A | 0.6760 | 0.0570 | −0.1486 | 0.018* | |
H31B | 0.5659 | −0.0064 | −0.0779 | 0.018* | |
C32 | 0.7349 (2) | 0.0652 (2) | −0.03011 (18) | 0.0131 (6) | |
H32A | 0.7795 | −0.0023 | −0.0586 | 0.016* | |
H32B | 0.6900 | 0.0622 | 0.0345 | 0.016* | |
C33 | 1.0848 (2) | 0.2928 (2) | 0.01040 (17) | 0.0117 (6) | |
H33 | 1.0423 | 0.3620 | 0.0260 | 0.014* | |
C34 | 1.1819 (3) | 0.3192 (2) | 0.07177 (19) | 0.0162 (6) | |
H34A | 1.1335 | 0.3336 | 0.1374 | 0.019* | |
H34B | 1.2269 | 0.2529 | 0.0588 | 0.019* | |
C35 | 1.2838 (3) | 0.4221 (2) | 0.05517 (19) | 0.0199 (7) | |
H35A | 1.3473 | 0.4352 | 0.0939 | 0.024* | |
H35B | 1.2398 | 0.4899 | 0.0733 | 0.024* | |
C36 | 1.3569 (3) | 0.4046 (2) | −0.04638 (19) | 0.0178 (6) | |
H36A | 1.4195 | 0.4738 | −0.0563 | 0.021* | |
H36B | 1.4077 | 0.3412 | −0.0630 | 0.021* | |
C37 | 1.2614 (3) | 0.3787 (2) | −0.10780 (19) | 0.0159 (6) | |
H37A | 1.3105 | 0.3635 | −0.1733 | 0.019* | |
H37B | 1.2178 | 0.4455 | −0.0956 | 0.019* | |
C38 | 1.1575 (2) | 0.2767 (2) | −0.09139 (18) | 0.0144 (6) | |
H38A | 1.2000 | 0.2079 | −0.1107 | 0.017* | |
H38B | 1.0937 | 0.2657 | −0.1295 | 0.017* | |
C39 | 1.0297 (2) | 0.0507 (2) | −0.02197 (18) | 0.0115 (6) | |
H39A | 1.0197 | 0.0298 | −0.0863 | 0.014* | |
H39B | 1.1248 | 0.0689 | −0.0239 | 0.014* |
U11 | U22 | U33 | U12 | U13 | U23 | |
Pd | 0.01583 (11) | 0.01456 (11) | 0.01474 (11) | 0.00201 (8) | −0.00347 (9) | 0.00428 (9) |
P1 | 0.0181 (4) | 0.0154 (4) | 0.0162 (4) | 0.0028 (3) | −0.0040 (3) | 0.0048 (3) |
P2 | 0.0167 (4) | 0.0152 (4) | 0.0161 (4) | 0.0027 (3) | −0.0043 (3) | 0.0042 (3) |
P3 | 0.0115 (4) | 0.0092 (4) | 0.0136 (4) | 0.0007 (3) | −0.0026 (3) | 0.0040 (3) |
C1 | 0.0187 (15) | 0.0188 (15) | 0.0188 (16) | 0.0023 (12) | −0.0045 (12) | 0.0089 (13) |
C2 | 0.0211 (16) | 0.0184 (15) | 0.0206 (16) | 0.0054 (13) | −0.0053 (13) | 0.0041 (13) |
C3 | 0.0173 (16) | 0.0280 (17) | 0.0231 (17) | −0.0013 (13) | −0.0085 (13) | 0.0063 (14) |
C4 | 0.0247 (17) | 0.0291 (18) | 0.0268 (18) | 0.0071 (14) | −0.0095 (14) | 0.0080 (15) |
C5 | 0.0220 (17) | 0.0219 (16) | 0.0311 (18) | 0.0077 (13) | −0.0038 (14) | 0.0125 (15) |
C6 | 0.0195 (16) | 0.0174 (15) | 0.0256 (17) | 0.0011 (12) | −0.0062 (13) | 0.0064 (13) |
C7 | 0.0201 (15) | 0.0107 (14) | 0.0167 (15) | −0.0003 (12) | −0.0046 (12) | 0.0017 (12) |
C8 | 0.0177 (16) | 0.0201 (16) | 0.0240 (17) | 0.0005 (13) | −0.0051 (13) | 0.0068 (13) |
C9 | 0.0185 (16) | 0.0229 (16) | 0.0294 (18) | 0.0047 (13) | −0.0107 (14) | 0.0019 (14) |
C10 | 0.0218 (17) | 0.0196 (16) | 0.0300 (19) | −0.0039 (13) | −0.0060 (14) | 0.0051 (14) |
C11 | 0.0330 (18) | 0.0214 (17) | 0.0234 (17) | −0.0020 (14) | −0.0056 (14) | 0.0095 (14) |
C12 | 0.0259 (17) | 0.0222 (16) | 0.0214 (17) | −0.0008 (13) | −0.0076 (14) | 0.0081 (13) |
C13 | 0.0205 (16) | 0.0201 (15) | 0.0122 (15) | 0.0036 (13) | −0.0028 (12) | 0.0039 (12) |
C14 | 0.0196 (16) | 0.0200 (16) | 0.0143 (15) | 0.0038 (13) | −0.0007 (12) | 0.0038 (13) |
C15 | 0.0138 (14) | 0.0184 (15) | 0.0172 (15) | 0.0023 (12) | −0.0032 (12) | 0.0080 (12) |
C16 | 0.0155 (15) | 0.0150 (15) | 0.0205 (16) | 0.0014 (12) | −0.0032 (12) | 0.0001 (12) |
C17 | 0.0198 (16) | 0.0215 (16) | 0.0253 (18) | −0.0001 (13) | −0.0092 (13) | 0.0077 (13) |
C18 | 0.0186 (16) | 0.0259 (17) | 0.0243 (17) | 0.0058 (13) | −0.0042 (13) | 0.0095 (14) |
C19 | 0.0199 (16) | 0.0220 (16) | 0.0243 (17) | 0.0097 (13) | −0.0001 (13) | 0.0073 (14) |
C20 | 0.0190 (16) | 0.0174 (15) | 0.0190 (16) | 0.0040 (12) | −0.0036 (13) | 0.0038 (12) |
C21 | 0.0198 (16) | 0.0132 (14) | 0.0184 (16) | −0.0001 (12) | −0.0070 (12) | 0.0024 (12) |
C22 | 0.0190 (16) | 0.0192 (16) | 0.0209 (17) | 0.0033 (13) | −0.0041 (13) | 0.0047 (13) |
C23 | 0.0209 (16) | 0.0207 (16) | 0.0257 (17) | 0.0036 (13) | −0.0093 (13) | 0.0026 (13) |
C24 | 0.0255 (18) | 0.0165 (16) | 0.041 (2) | −0.0042 (13) | −0.0148 (16) | 0.0063 (15) |
C25 | 0.0295 (18) | 0.0166 (16) | 0.0356 (19) | −0.0039 (13) | −0.0165 (15) | 0.0120 (14) |
C26 | 0.0259 (17) | 0.0221 (17) | 0.0324 (19) | −0.0042 (14) | −0.0140 (15) | 0.0142 (14) |
C27 | 0.0124 (14) | 0.0106 (13) | 0.0127 (14) | 0.0010 (11) | −0.0041 (11) | 0.0032 (11) |
C28 | 0.0148 (15) | 0.0128 (14) | 0.0226 (16) | −0.0010 (12) | −0.0067 (12) | 0.0067 (12) |
C29 | 0.0198 (16) | 0.0173 (15) | 0.0259 (17) | 0.0070 (12) | −0.0066 (13) | 0.0074 (13) |
C30 | 0.0164 (15) | 0.0192 (15) | 0.0218 (16) | 0.0044 (12) | −0.0087 (13) | 0.0054 (13) |
C31 | 0.0152 (15) | 0.0144 (14) | 0.0170 (15) | −0.0013 (12) | −0.0062 (12) | 0.0045 (12) |
C32 | 0.0102 (14) | 0.0116 (14) | 0.0183 (15) | 0.0016 (11) | −0.0045 (12) | 0.0036 (12) |
C33 | 0.0127 (14) | 0.0087 (13) | 0.0133 (14) | 0.0005 (11) | −0.0019 (11) | 0.0041 (11) |
C34 | 0.0141 (14) | 0.0153 (15) | 0.0179 (16) | −0.0025 (12) | −0.0046 (12) | 0.0046 (12) |
C35 | 0.0192 (16) | 0.0203 (16) | 0.0224 (17) | −0.0018 (12) | −0.0099 (13) | 0.0070 (13) |
C36 | 0.0140 (15) | 0.0154 (15) | 0.0249 (17) | −0.0021 (12) | −0.0039 (13) | 0.0098 (13) |
C37 | 0.0147 (15) | 0.0159 (14) | 0.0174 (15) | 0.0011 (12) | −0.0014 (12) | 0.0078 (12) |
C38 | 0.0119 (14) | 0.0129 (14) | 0.0177 (15) | −0.0024 (11) | −0.0055 (12) | 0.0036 (12) |
C39 | 0.0104 (13) | 0.0134 (14) | 0.0122 (14) | 0.0023 (11) | −0.0029 (11) | 0.0047 (11) |
Pd—P2 | 2.2857 (8) | C18—H18A | 0.9900 |
Pd—P3 | 2.2956 (8) | C18—H18B | 0.9900 |
Pd—P1 | 2.3037 (8) | C19—C20 | 1.527 (4) |
P1—C1 | 1.861 (3) | C19—H19A | 0.9900 |
P1—C7 | 1.872 (3) | C19—H19B | 0.9900 |
P1—C13 | 1.873 (3) | C20—H20A | 0.9900 |
P2—C15 | 1.853 (3) | C20—H20B | 0.9900 |
P2—C21 | 1.858 (3) | C21—C22 | 1.515 (4) |
P2—C14 | 1.869 (3) | C21—C26 | 1.538 (4) |
P3—C39 | 1.846 (3) | C21—H21 | 1.0000 |
P3—C33 | 1.856 (2) | C22—C23 | 1.518 (4) |
P3—C27 | 1.857 (3) | C22—H22A | 0.9900 |
C1—C2 | 1.521 (4) | C22—H22B | 0.9900 |
C1—C6 | 1.528 (4) | C23—C24 | 1.518 (4) |
C1—H1 | 1.0000 | C23—H23A | 0.9900 |
C2—C3 | 1.530 (4) | C23—H23B | 0.9900 |
C2—H2A | 0.9900 | C24—C25 | 1.513 (4) |
C2—H2B | 0.9900 | C24—H24A | 0.9900 |
C3—C4 | 1.520 (4) | C24—H24B | 0.9900 |
C3—H3A | 0.9900 | C25—C26 | 1.530 (4) |
C3—H3B | 0.9900 | C25—H25A | 0.9900 |
C4—C5 | 1.504 (4) | C25—H25B | 0.9900 |
C4—H4A | 0.9900 | C26—H26A | 0.9900 |
C4—H4B | 0.9900 | C26—H26B | 0.9900 |
C5—C6 | 1.527 (4) | C27—C32 | 1.528 (3) |
C5—H5A | 0.9900 | C27—C28 | 1.528 (3) |
C5—H5B | 0.9900 | C27—H27 | 1.0000 |
C6—H6A | 0.9900 | C28—C29 | 1.529 (4) |
C6—H6B | 0.9900 | C28—H28A | 0.9900 |
C7—C12 | 1.519 (4) | C28—H28B | 0.9900 |
C7—C8 | 1.523 (4) | C29—C30 | 1.508 (4) |
C7—H7 | 1.0000 | C29—H29A | 0.9900 |
C8—C9 | 1.522 (4) | C29—H29B | 0.9900 |
C8—H8A | 0.9900 | C30—C31 | 1.520 (3) |
C8—H8B | 0.9900 | C30—H30A | 0.9900 |
C9—C10 | 1.507 (4) | C30—H30B | 0.9900 |
C9—H9A | 0.9900 | C31—C32 | 1.525 (3) |
C9—H9B | 0.9900 | C31—H31A | 0.9900 |
C10—C11 | 1.514 (4) | C31—H31B | 0.9900 |
C10—H10A | 0.9900 | C32—H32A | 0.9900 |
C10—H10B | 0.9900 | C32—H32B | 0.9900 |
C11—C12 | 1.529 (4) | C33—C34 | 1.528 (3) |
C11—H11A | 0.9900 | C33—C38 | 1.530 (3) |
C11—H11B | 0.9900 | C33—H33 | 1.0000 |
C12—H12A | 0.9900 | C34—C35 | 1.521 (3) |
C12—H12B | 0.9900 | C34—H34A | 0.9900 |
C13—C14 | 1.531 (4) | C34—H34B | 0.9900 |
C13—H13A | 0.9900 | C35—C36 | 1.528 (4) |
C13—H13B | 0.9900 | C35—H35A | 0.9900 |
C14—H14A | 0.9900 | C35—H35B | 0.9900 |
C14—H14B | 0.9900 | C36—C37 | 1.515 (3) |
C15—C20 | 1.527 (4) | C36—H36A | 0.9900 |
C15—C16 | 1.530 (3) | C36—H36B | 0.9900 |
C15—H15 | 1.0000 | C37—C38 | 1.523 (3) |
C16—C17 | 1.523 (4) | C37—H37A | 0.9900 |
C16—H16A | 0.9900 | C37—H37B | 0.9900 |
C16—H16B | 0.9900 | C38—H38A | 0.9900 |
C17—C18 | 1.510 (4) | C38—H38B | 0.9900 |
C17—H17A | 0.9900 | C39—C39i | 1.532 (5) |
C17—H17B | 0.9900 | C39—H39A | 0.9900 |
C18—C19 | 1.504 (4) | C39—H39B | 0.9900 |
P2—Pd—P3 | 129.24 (3) | H18A—C18—H18B | 107.9 |
P2—Pd—P1 | 90.22 (3) | C18—C19—C20 | 111.9 (2) |
P3—Pd—P1 | 140.36 (3) | C18—C19—H19A | 109.2 |
C1—P1—C7 | 101.58 (12) | C20—C19—H19A | 109.2 |
C1—P1—C13 | 98.65 (12) | C18—C19—H19B | 109.2 |
C7—P1—C13 | 103.45 (12) | C20—C19—H19B | 109.2 |
C1—P1—Pd | 129.42 (9) | H19A—C19—H19B | 107.9 |
C7—P1—Pd | 114.69 (9) | C19—C20—C15 | 110.6 (2) |
C13—P1—Pd | 105.36 (9) | C19—C20—H20A | 109.5 |
C15—P2—C21 | 103.22 (12) | C15—C20—H20A | 109.5 |
C15—P2—C14 | 101.99 (12) | C19—C20—H20B | 109.5 |
C21—P2—C14 | 103.36 (13) | C15—C20—H20B | 109.5 |
C15—P2—Pd | 123.16 (9) | H20A—C20—H20B | 108.1 |
C21—P2—Pd | 116.41 (9) | C22—C21—C26 | 110.3 (2) |
C14—P2—Pd | 106.17 (9) | C22—C21—P2 | 110.13 (18) |
C39—P3—C33 | 101.53 (11) | C26—C21—P2 | 109.86 (18) |
C39—P3—C27 | 101.09 (11) | C22—C21—H21 | 108.8 |
C33—P3—C27 | 102.52 (11) | C26—C21—H21 | 108.9 |
C39—P3—Pd | 119.64 (8) | P2—C21—H21 | 108.8 |
C33—P3—Pd | 111.52 (8) | C21—C22—C23 | 112.4 (2) |
C27—P3—Pd | 118.00 (9) | C21—C22—H22A | 109.1 |
C2—C1—C6 | 108.4 (2) | C23—C22—H22A | 109.1 |
C2—C1—P1 | 111.32 (18) | C21—C22—H22B | 109.1 |
C6—C1—P1 | 112.52 (19) | C23—C22—H22B | 109.1 |
C2—C1—H1 | 108.2 | H22A—C22—H22B | 107.9 |
C6—C1—H1 | 108.2 | C22—C23—C24 | 111.8 (2) |
P1—C1—H1 | 108.2 | C22—C23—H23A | 109.3 |
C1—C2—C3 | 111.2 (2) | C24—C23—H23A | 109.3 |
C1—C2—H2A | 109.4 | C22—C23—H23B | 109.3 |
C3—C2—H2A | 109.4 | C24—C23—H23B | 109.3 |
C1—C2—H2B | 109.4 | H23A—C23—H23B | 107.9 |
C3—C2—H2B | 109.4 | C25—C24—C23 | 109.6 (2) |
H2A—C2—H2B | 108.0 | C25—C24—H24A | 109.8 |
C4—C3—C2 | 110.7 (2) | C23—C24—H24A | 109.8 |
C4—C3—H3A | 109.5 | C25—C24—H24B | 109.8 |
C2—C3—H3A | 109.5 | C23—C24—H24B | 109.8 |
C4—C3—H3B | 109.5 | H24A—C24—H24B | 108.2 |
C2—C3—H3B | 109.5 | C24—C25—C26 | 111.9 (2) |
H3A—C3—H3B | 108.1 | C24—C25—H25A | 109.2 |
C5—C4—C3 | 111.6 (2) | C26—C25—H25A | 109.2 |
C5—C4—H4A | 109.3 | C24—C25—H25B | 109.2 |
C3—C4—H4A | 109.3 | C26—C25—H25B | 109.2 |
C5—C4—H4B | 109.3 | H25A—C25—H25B | 107.9 |
C3—C4—H4B | 109.3 | C25—C26—C21 | 111.8 (2) |
H4A—C4—H4B | 108.0 | C25—C26—H26A | 109.3 |
C4—C5—C6 | 112.4 (2) | C21—C26—H26A | 109.3 |
C4—C5—H5A | 109.1 | C25—C26—H26B | 109.3 |
C6—C5—H5A | 109.1 | C21—C26—H26B | 109.3 |
C4—C5—H5B | 109.1 | H26A—C26—H26B | 107.9 |
C6—C5—H5B | 109.1 | C32—C27—C28 | 111.2 (2) |
H5A—C5—H5B | 107.9 | C32—C27—P3 | 110.45 (17) |
C5—C6—C1 | 112.0 (2) | C28—C27—P3 | 111.52 (17) |
C5—C6—H6A | 109.2 | C32—C27—H27 | 107.8 |
C1—C6—H6A | 109.2 | C28—C27—H27 | 107.8 |
C5—C6—H6B | 109.2 | P3—C27—H27 | 107.8 |
C1—C6—H6B | 109.2 | C27—C28—C29 | 112.9 (2) |
H6A—C6—H6B | 107.9 | C27—C28—H28A | 109.0 |
C12—C7—C8 | 111.0 (2) | C29—C28—H28A | 109.0 |
C12—C7—P1 | 117.20 (19) | C27—C28—H28B | 109.0 |
C8—C7—P1 | 110.26 (18) | C29—C28—H28B | 109.0 |
C12—C7—H7 | 105.8 | H28A—C28—H28B | 107.8 |
C8—C7—H7 | 105.8 | C30—C29—C28 | 111.3 (2) |
P1—C7—H7 | 105.8 | C30—C29—H29A | 109.4 |
C9—C8—C7 | 110.9 (2) | C28—C29—H29A | 109.4 |
C9—C8—H8A | 109.5 | C30—C29—H29B | 109.4 |
C7—C8—H8A | 109.5 | C28—C29—H29B | 109.4 |
C9—C8—H8B | 109.5 | H29A—C29—H29B | 108.0 |
C7—C8—H8B | 109.5 | C29—C30—C31 | 109.8 (2) |
H8A—C8—H8B | 108.1 | C29—C30—H30A | 109.7 |
C10—C9—C8 | 111.8 (2) | C31—C30—H30A | 109.7 |
C10—C9—H9A | 109.3 | C29—C30—H30B | 109.7 |
C8—C9—H9A | 109.3 | C31—C30—H30B | 109.7 |
C10—C9—H9B | 109.3 | H30A—C30—H30B | 108.2 |
C8—C9—H9B | 109.3 | C30—C31—C32 | 110.9 (2) |
H9A—C9—H9B | 107.9 | C30—C31—H31A | 109.5 |
C9—C10—C11 | 111.7 (2) | C32—C31—H31A | 109.5 |
C9—C10—H10A | 109.3 | C30—C31—H31B | 109.5 |
C11—C10—H10A | 109.3 | C32—C31—H31B | 109.5 |
C9—C10—H10B | 109.3 | H31A—C31—H31B | 108.0 |
C11—C10—H10B | 109.3 | C31—C32—C27 | 112.1 (2) |
H10A—C10—H10B | 107.9 | C31—C32—H32A | 109.2 |
C10—C11—C12 | 111.2 (2) | C27—C32—H32A | 109.2 |
C10—C11—H11A | 109.4 | C31—C32—H32B | 109.2 |
C12—C11—H11A | 109.4 | C27—C32—H32B | 109.2 |
C10—C11—H11B | 109.4 | H32A—C32—H32B | 107.9 |
C12—C11—H11B | 109.4 | C34—C33—C38 | 110.6 (2) |
H11A—C11—H11B | 108.0 | C34—C33—P3 | 110.11 (17) |
C7—C12—C11 | 111.5 (2) | C38—C33—P3 | 116.72 (17) |
C7—C12—H12A | 109.3 | C34—C33—H33 | 106.2 |
C11—C12—H12A | 109.3 | C38—C33—H33 | 106.2 |
C7—C12—H12B | 109.3 | P3—C33—H33 | 106.2 |
C11—C12—H12B | 109.3 | C35—C34—C33 | 111.3 (2) |
H12A—C12—H12B | 108.0 | C35—C34—H34A | 109.4 |
C14—C13—P1 | 115.58 (19) | C33—C34—H34A | 109.4 |
C14—C13—H13A | 108.4 | C35—C34—H34B | 109.4 |
P1—C13—H13A | 108.4 | C33—C34—H34B | 109.4 |
C14—C13—H13B | 108.4 | H34A—C34—H34B | 108.0 |
P1—C13—H13B | 108.4 | C34—C35—C36 | 110.8 (2) |
H13A—C13—H13B | 107.4 | C34—C35—H35A | 109.5 |
C13—C14—P2 | 113.75 (18) | C36—C35—H35A | 109.5 |
C13—C14—H14A | 108.8 | C34—C35—H35B | 109.5 |
P2—C14—H14A | 108.8 | C36—C35—H35B | 109.5 |
C13—C14—H14B | 108.8 | H35A—C35—H35B | 108.1 |
P2—C14—H14B | 108.8 | C37—C36—C35 | 110.7 (2) |
H14A—C14—H14B | 107.7 | C37—C36—H36A | 109.5 |
C20—C15—C16 | 110.6 (2) | C35—C36—H36A | 109.5 |
C20—C15—P2 | 118.27 (19) | C37—C36—H36B | 109.5 |
C16—C15—P2 | 110.32 (18) | C35—C36—H36B | 109.5 |
C20—C15—H15 | 105.5 | H36A—C36—H36B | 108.1 |
C16—C15—H15 | 105.5 | C36—C37—C38 | 111.8 (2) |
P2—C15—H15 | 105.5 | C36—C37—H37A | 109.3 |
C17—C16—C15 | 111.1 (2) | C38—C37—H37A | 109.3 |
C17—C16—H16A | 109.4 | C36—C37—H37B | 109.3 |
C15—C16—H16A | 109.4 | C38—C37—H37B | 109.3 |
C17—C16—H16B | 109.4 | H37A—C37—H37B | 107.9 |
C15—C16—H16B | 109.4 | C37—C38—C33 | 111.3 (2) |
H16A—C16—H16B | 108.0 | C37—C38—H38A | 109.4 |
C18—C17—C16 | 111.7 (2) | C33—C38—H38A | 109.4 |
C18—C17—H17A | 109.3 | C37—C38—H38B | 109.4 |
C16—C17—H17A | 109.3 | C33—C38—H38B | 109.4 |
C18—C17—H17B | 109.3 | H38A—C38—H38B | 108.0 |
C16—C17—H17B | 109.3 | C39i—C39—P3 | 112.5 (2) |
H17A—C17—H17B | 107.9 | C39i—C39—H39A | 109.1 |
C19—C18—C17 | 112.3 (2) | P3—C39—H39A | 109.1 |
C19—C18—H18A | 109.1 | C39i—C39—H39B | 109.1 |
C17—C18—H18A | 109.1 | P3—C39—H39B | 109.1 |
C19—C18—H18B | 109.1 | H39A—C39—H39B | 107.8 |
C17—C18—H18B | 109.1 |
Symmetry code: (i) −x+2, −y, −z. |
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