

Supporting information
![]() | Crystallographic Information File (CIF) https://doi.org/10.1107/S2414314617014791/vm4029sup1.cif |
![]() | Structure factor file (CIF format) https://doi.org/10.1107/S2414314617014791/vm4029Isup2.hkl |
![]() | Chemical Markup Language (CML) file https://doi.org/10.1107/S2414314617014791/vm4029Isup3.cml |
CCDC reference: 1579667
Key indicators
- Single-crystal X-ray study
- T = 103 K
- Mean
(C-C) = 0.003 Å
- R factor = 0.045
- wR factor = 0.109
- Data-to-parameter ratio = 19.1
checkCIF/PLATON results
No syntax errors found
Alert level C PLAT220_ALERT_2_C Non-Solvent Resd 2 C Ueq(max)/Ueq(min) Range 4.2 Ratio PLAT241_ALERT_2_C High 'MainMol' Ueq as Compared to Neighbors of C77 Check PLAT761_ALERT_1_C CIF Contains no X-H Bonds ...................... Please Check PLAT762_ALERT_1_C CIF Contains no X-Y-H or H-Y-H Angles .......... Please Check PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.600 3 Report
Alert level G PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large 5.49 Why ? PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L= 0.600 676 Note PLAT978_ALERT_2_G Number C-C Bonds with Positive Residual Density. 3 Info
0 ALERT level A = Most likely a serious problem - resolve or explain 0 ALERT level B = A potentially serious problem, consider carefully 5 ALERT level C = Check. Ensure it is not caused by an omission or oversight 3 ALERT level G = General information/check it is not something unexpected 2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 4 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 0 ALERT type 5 Informative message, check
Data collection: APEX2 (Bruker, 2007); cell refinement: APEX2 (Bruker, 2007); data reduction: SAINT (Bruker, 2007); program(s) used to solve structure: SHELXS2013 (Sheldrick, 2008); program(s) used to refine structure: SHELXL2017 (Sheldrick, 2015); molecular graphics: XPMA (Zsolnai, 1996) and ORTEP-3 (Farrugia, 2012); software used to prepare material for publication: publCIF (Westrip, 2010).
C39H36NO3P3 | F(000) = 2768 |
Mr = 659.60 | Dx = 1.292 Mg m−3 |
Monoclinic, P21/c | Mo Kα radiation, λ = 0.71073 Å |
a = 10.9219 (10) Å | Cell parameters from 9834 reflections |
b = 25.078 (2) Å | θ = 2.3–27.7° |
c = 24.870 (2) Å | µ = 0.22 mm−1 |
β = 95.515 (1)° | T = 103 K |
V = 6780.3 (10) Å3 | Plates, colourless |
Z = 8 | 0.10 × 0.07 × 0.05 mm |
Bruker APEXII Quazar diffractometer | 16105 independent reflections |
Radiation source: fine-focus sealed tube | 11728 reflections with I > 2σ(I) |
Detector resolution: 66 pixels mm-1 | Rint = 0.061 |
combined ω– and phi–scan | θmax = 28.3°, θmin = 1.2° |
Absorption correction: multi-scan (sadabs) | h = −14→14 |
Tmin = 0.953, Tmax = 0.99 | k = −33→32 |
122037 measured reflections | l = −33→32 |
Refinement on F2 | 0 restraints |
Least-squares matrix: full | Hydrogen site location: inferred from neighbouring sites |
R[F2 > 2σ(F2)] = 0.045 | Only H-atom displacement parameters refined |
wR(F2) = 0.109 | w = 1/[σ2(Fo2) + (0.0396P)2 + 5.4914P] where P = (Fo2 + 2Fc2)/3 |
S = 1.01 | (Δ/σ)max = 0.001 |
16105 reflections | Δρmax = 0.45 e Å−3 |
843 parameters | Δρmin = −0.40 e Å−3 |
Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. |
x | y | z | Uiso*/Ueq | ||
P1 | 0.79011 (5) | 0.62151 (2) | −0.12042 (2) | 0.01831 (11) | |
P2 | 0.63329 (5) | 0.62870 (2) | 0.05351 (2) | 0.02301 (12) | |
P3 | 0.55451 (5) | 0.76785 (2) | −0.07543 (2) | 0.01861 (11) | |
P4 | 0.36014 (5) | 0.88739 (2) | 0.12751 (2) | 0.01853 (11) | |
P5 | 0.10685 (5) | 0.86584 (2) | −0.04030 (2) | 0.01839 (11) | |
P6 | 0.10461 (5) | 0.73715 (2) | 0.09964 (2) | 0.02016 (11) | |
O1 | 0.80469 (13) | 0.66437 (6) | −0.16077 (5) | 0.0241 (3) | |
O2 | 0.70905 (15) | 0.57987 (6) | 0.04848 (6) | 0.0312 (4) | |
O3 | 0.49328 (13) | 0.77722 (6) | −0.02502 (5) | 0.0229 (3) | |
O4 | 0.39175 (13) | 0.84659 (6) | 0.17029 (5) | 0.0239 (3) | |
O5 | 0.17959 (13) | 0.91595 (6) | −0.04209 (5) | 0.0246 (3) | |
O6 | 0.02638 (14) | 0.71782 (6) | 0.05104 (5) | 0.0260 (3) | |
N1 | 0.68834 (15) | 0.68040 (6) | −0.03998 (6) | 0.0171 (3) | |
N2 | 0.21699 (15) | 0.82391 (6) | 0.05487 (6) | 0.0171 (3) | |
C1 | 0.78999 (18) | 0.64463 (8) | −0.05105 (7) | 0.0194 (4) | |
H1A | 0.787769 | 0.613050 | −0.027280 | 0.026 (2)* | |
H1B | 0.868570 | 0.663403 | −0.040909 | 0.026 (2)* | |
C2 | 0.68655 (19) | 0.68687 (8) | 0.01902 (7) | 0.0197 (4) | |
H2A | 0.632804 | 0.717442 | 0.025816 | 0.026 (2)* | |
H2B | 0.770738 | 0.695709 | 0.034858 | 0.026 (2)* | |
C3 | 0.70148 (18) | 0.73311 (8) | −0.06518 (7) | 0.0184 (4) | |
H3A | 0.735306 | 0.728487 | −0.100420 | 0.026 (2)* | |
H3B | 0.760333 | 0.754978 | −0.041800 | 0.026 (2)* | |
C4 | 0.91934 (18) | 0.57623 (8) | −0.11559 (8) | 0.0211 (4) | |
C5 | 1.01796 (19) | 0.58845 (9) | −0.14473 (8) | 0.0251 (5) | |
H5 | 1.015273 | 0.619544 | −0.166628 | 0.033 (3)* | |
C6 | 1.1202 (2) | 0.55553 (10) | −0.14201 (9) | 0.0312 (5) | |
H6 | 1.187678 | 0.564235 | −0.161806 | 0.033 (3)* | |
C7 | 1.1242 (2) | 0.50998 (9) | −0.11049 (9) | 0.0311 (5) | |
H7 | 1.194005 | 0.487245 | −0.109067 | 0.033 (3)* | |
C8 | 1.0270 (2) | 0.49743 (9) | −0.08104 (10) | 0.0321 (5) | |
H8 | 1.030393 | 0.466257 | −0.059245 | 0.033 (3)* | |
C9 | 0.9242 (2) | 0.53038 (9) | −0.08331 (9) | 0.0283 (5) | |
H9 | 0.857545 | 0.521813 | −0.063005 | 0.033 (3)* | |
C10 | 0.65566 (18) | 0.58094 (8) | −0.13825 (8) | 0.0199 (4) | |
C11 | 0.6439 (2) | 0.55947 (9) | −0.19059 (8) | 0.0258 (5) | |
H11 | 0.705613 | 0.566100 | −0.214195 | 0.035 (3)* | |
C12 | 0.5426 (2) | 0.52867 (9) | −0.20789 (9) | 0.0283 (5) | |
H12 | 0.535000 | 0.514231 | −0.243369 | 0.035 (3)* | |
C13 | 0.4526 (2) | 0.51881 (9) | −0.17379 (9) | 0.0290 (5) | |
H13 | 0.383796 | 0.497161 | −0.185533 | 0.035 (3)* | |
C14 | 0.4630 (2) | 0.54062 (10) | −0.12242 (9) | 0.0348 (6) | |
H14 | 0.400514 | 0.534297 | −0.099138 | 0.035 (3)* | |
C15 | 0.5643 (2) | 0.57171 (10) | −0.10467 (8) | 0.0301 (5) | |
H15 | 0.570594 | 0.586631 | −0.069396 | 0.035 (3)* | |
C16 | 0.4747 (2) | 0.61749 (9) | 0.02914 (8) | 0.0241 (4) | |
C17 | 0.3925 (2) | 0.65785 (9) | 0.01293 (9) | 0.0283 (5) | |
H17 | 0.419529 | 0.693869 | 0.013479 | 0.041 (3)* | |
C18 | 0.2703 (2) | 0.64576 (10) | −0.00418 (9) | 0.0336 (5) | |
H18 | 0.213709 | 0.673588 | −0.014308 | 0.041 (3)* | |
C19 | 0.2315 (2) | 0.59315 (10) | −0.00640 (9) | 0.0364 (6) | |
H19 | 0.148133 | 0.585013 | −0.017915 | 0.041 (3)* | |
C20 | 0.3136 (2) | 0.55230 (10) | 0.00808 (9) | 0.0364 (6) | |
H20 | 0.287273 | 0.516219 | 0.005390 | 0.041 (3)* | |
C21 | 0.4344 (2) | 0.56429 (9) | 0.02652 (9) | 0.0313 (5) | |
H21 | 0.490186 | 0.536378 | 0.037416 | 0.041 (3)* | |
C22 | 0.6376 (2) | 0.65232 (9) | 0.12251 (8) | 0.0283 (5) | |
C23 | 0.5647 (2) | 0.69389 (11) | 0.13777 (9) | 0.0368 (6) | |
H23 | 0.508542 | 0.710689 | 0.111517 | 0.055 (4)* | |
C24 | 0.5729 (2) | 0.71128 (12) | 0.19125 (10) | 0.0438 (7) | |
H24 | 0.522829 | 0.739803 | 0.201511 | 0.055 (4)* | |
C25 | 0.6549 (3) | 0.68649 (12) | 0.22928 (9) | 0.0485 (8) | |
H25 | 0.660756 | 0.698053 | 0.265810 | 0.055 (4)* | |
C26 | 0.7274 (3) | 0.64563 (11) | 0.21475 (10) | 0.0475 (7) | |
H26 | 0.782704 | 0.628805 | 0.241299 | 0.055 (4)* | |
C27 | 0.7208 (3) | 0.62830 (10) | 0.16103 (9) | 0.0395 (6) | |
H27 | 0.772765 | 0.600377 | 0.150942 | 0.055 (4)* | |
C28 | 0.46179 (19) | 0.72860 (8) | −0.12457 (8) | 0.0211 (4) | |
C29 | 0.3384 (2) | 0.72150 (9) | −0.11850 (9) | 0.0319 (5) | |
H29 | 0.304592 | 0.735614 | −0.087718 | 0.040 (3)* | |
C30 | 0.2635 (2) | 0.69362 (11) | −0.15750 (11) | 0.0404 (6) | |
H30 | 0.178619 | 0.688800 | −0.153447 | 0.040 (3)* | |
C31 | 0.3138 (2) | 0.67300 (10) | −0.20219 (9) | 0.0360 (6) | |
H31 | 0.263019 | 0.654055 | −0.228861 | 0.040 (3)* | |
C32 | 0.4365 (2) | 0.67979 (9) | −0.20817 (8) | 0.0315 (5) | |
H32 | 0.470200 | 0.665176 | −0.238751 | 0.040 (3)* | |
C33 | 0.5112 (2) | 0.70773 (9) | −0.16998 (8) | 0.0258 (5) | |
H33 | 0.595789 | 0.712751 | −0.174543 | 0.040 (3)* | |
C34 | 0.58512 (19) | 0.82821 (8) | −0.11178 (7) | 0.0210 (4) | |
C35 | 0.4843 (2) | 0.85512 (9) | −0.13775 (9) | 0.0309 (5) | |
H35 | 0.403638 | 0.841453 | −0.135993 | 0.039 (3)* | |
C36 | 0.5013 (2) | 0.90163 (9) | −0.16603 (10) | 0.0353 (6) | |
H36 | 0.432198 | 0.919675 | −0.183636 | 0.039 (3)* | |
C37 | 0.6176 (2) | 0.92196 (9) | −0.16885 (9) | 0.0335 (6) | |
H37 | 0.628548 | 0.953830 | −0.188483 | 0.039 (3)* | |
C38 | 0.7184 (2) | 0.89605 (9) | −0.14316 (8) | 0.0326 (5) | |
H38 | 0.798653 | 0.910183 | −0.144882 | 0.039 (3)* | |
C39 | 0.7021 (2) | 0.84904 (9) | −0.11468 (8) | 0.0274 (5) | |
H39 | 0.771554 | 0.831168 | −0.097151 | 0.039 (3)* | |
C40 | 0.32483 (18) | 0.85967 (8) | 0.06036 (7) | 0.0189 (4) | |
H40A | 0.310170 | 0.889394 | 0.034340 | 0.025 (2)* | |
H40B | 0.397426 | 0.839629 | 0.050418 | 0.025 (2)* | |
C41 | 0.18464 (18) | 0.81164 (8) | −0.00284 (7) | 0.0181 (4) | |
H41A | 0.130935 | 0.779761 | −0.005717 | 0.025 (2)* | |
H41B | 0.260751 | 0.802781 | −0.019579 | 0.025 (2)* | |
C42 | 0.24160 (18) | 0.77409 (8) | 0.08536 (7) | 0.0193 (4) | |
H42A | 0.289777 | 0.782709 | 0.120031 | 0.025 (2)* | |
H42B | 0.293073 | 0.750740 | 0.064638 | 0.025 (2)* | |
C43 | 0.48673 (18) | 0.93204 (8) | 0.11987 (7) | 0.0195 (4) | |
C44 | 0.59703 (19) | 0.92280 (9) | 0.15184 (8) | 0.0258 (5) | |
H44 | 0.603601 | 0.893774 | 0.176488 | 0.035 (3)* | |
C45 | 0.6969 (2) | 0.95618 (10) | 0.14745 (8) | 0.0300 (5) | |
H45 | 0.771901 | 0.949974 | 0.169195 | 0.035 (3)* | |
C46 | 0.6877 (2) | 0.99845 (9) | 0.11155 (9) | 0.0285 (5) | |
H46 | 0.756433 | 1.021128 | 0.108623 | 0.035 (3)* | |
C47 | 0.5783 (2) | 1.00775 (9) | 0.07983 (8) | 0.0271 (5) | |
H47 | 0.572156 | 1.036811 | 0.055209 | 0.035 (3)* | |
C48 | 0.47797 (19) | 0.97482 (8) | 0.08394 (8) | 0.0240 (4) | |
H48 | 0.403050 | 0.981379 | 0.062260 | 0.035 (3)* | |
C49 | 0.23395 (18) | 0.92915 (8) | 0.14350 (8) | 0.0195 (4) | |
C50 | 0.2382 (2) | 0.94835 (9) | 0.19651 (8) | 0.0247 (5) | |
H50 | 0.305917 | 0.939453 | 0.221783 | 0.035 (3)* | |
C51 | 0.1448 (2) | 0.98013 (9) | 0.21241 (8) | 0.0295 (5) | |
H51 | 0.149771 | 0.993869 | 0.248153 | 0.035 (3)* | |
C52 | 0.0439 (2) | 0.99198 (9) | 0.17623 (9) | 0.0291 (5) | |
H52 | −0.021173 | 1.013189 | 0.187383 | 0.035 (3)* | |
C53 | 0.0381 (2) | 0.97288 (9) | 0.12388 (9) | 0.0296 (5) | |
H53 | −0.031125 | 0.981043 | 0.099129 | 0.035 (3)* | |
C54 | 0.13244 (19) | 0.94193 (9) | 0.10734 (8) | 0.0260 (5) | |
H54 | 0.128111 | 0.929316 | 0.071191 | 0.035 (3)* | |
C55 | −0.03716 (18) | 0.87709 (8) | −0.01214 (7) | 0.0197 (4) | |
C56 | −0.0857 (2) | 0.92877 (9) | −0.01684 (8) | 0.0248 (5) | |
H56 | −0.040249 | 0.956237 | −0.032152 | 0.028 (3)* | |
C57 | −0.1992 (2) | 0.94012 (9) | 0.00061 (8) | 0.0294 (5) | |
H57 | −0.231478 | 0.975273 | −0.002645 | 0.028 (3)* | |
C58 | −0.2659 (2) | 0.90017 (9) | 0.02284 (8) | 0.0284 (5) | |
H58 | −0.344789 | 0.907747 | 0.034003 | 0.028 (3)* | |
C59 | −0.2178 (2) | 0.84918 (9) | 0.02886 (8) | 0.0260 (5) | |
H59 | −0.263277 | 0.822098 | 0.044762 | 0.028 (3)* | |
C60 | −0.10332 (19) | 0.83740 (8) | 0.01176 (7) | 0.0219 (4) | |
H60 | −0.070263 | 0.802475 | 0.016323 | 0.028 (3)* | |
C61 | 0.06819 (18) | 0.83747 (8) | −0.10663 (7) | 0.0196 (4) | |
C62 | 0.0980 (2) | 0.86625 (9) | −0.15147 (8) | 0.0271 (5) | |
H62 | 0.140942 | 0.899094 | −0.146598 | 0.034 (3)* | |
C63 | 0.0650 (2) | 0.84708 (10) | −0.20344 (9) | 0.0351 (6) | |
H63 | 0.084768 | 0.867037 | −0.233905 | 0.034 (3)* | |
C64 | 0.0037 (2) | 0.79910 (10) | −0.21069 (8) | 0.0313 (5) | |
H64 | −0.018171 | 0.786077 | −0.246189 | 0.034 (3)* | |
C65 | −0.0261 (2) | 0.76992 (9) | −0.16672 (8) | 0.0272 (5) | |
H65 | −0.068475 | 0.736963 | −0.171922 | 0.034 (3)* | |
C66 | 0.00615 (19) | 0.78899 (9) | −0.11479 (8) | 0.0237 (4) | |
H66 | −0.014204 | 0.768850 | −0.084548 | 0.034 (3)* | |
C67 | 0.01997 (19) | 0.77783 (8) | 0.14301 (7) | 0.0196 (4) | |
C68 | 0.0756 (2) | 0.81575 (9) | 0.17843 (8) | 0.0240 (4) | |
H68 | 0.161390 | 0.822314 | 0.179234 | 0.038 (3)* | |
C69 | 0.0053 (2) | 0.84393 (9) | 0.21253 (8) | 0.0284 (5) | |
H69 | 0.043558 | 0.869783 | 0.236511 | 0.038 (3)* | |
C70 | −0.1194 (2) | 0.83469 (9) | 0.21189 (8) | 0.0285 (5) | |
H70 | −0.166562 | 0.853679 | 0.235735 | 0.038 (3)* | |
C71 | −0.1752 (2) | 0.79776 (10) | 0.17645 (9) | 0.0324 (5) | |
H71 | −0.261315 | 0.791824 | 0.175472 | 0.038 (3)* | |
C72 | −0.1065 (2) | 0.76929 (9) | 0.14229 (8) | 0.0278 (5) | |
H72 | −0.145666 | 0.743775 | 0.118193 | 0.038 (3)* | |
C73 | 0.1731 (2) | 0.68403 (8) | 0.14147 (8) | 0.0247 (5) | |
C74 | 0.2498 (2) | 0.69481 (10) | 0.18835 (10) | 0.0356 (6) | |
H74 | 0.261482 | 0.730590 | 0.200281 | 0.076 (5)* | |
C75 | 0.3089 (2) | 0.65381 (11) | 0.21757 (11) | 0.0431 (6) | |
H75 | 0.360825 | 0.661260 | 0.249550 | 0.076 (5)* | |
C76 | 0.2917 (3) | 0.60195 (12) | 0.19984 (11) | 0.0559 (8) | |
H76 | 0.333542 | 0.573719 | 0.219339 | 0.076 (5)* | |
C77 | 0.2156 (4) | 0.59091 (12) | 0.15480 (12) | 0.0760 (12) | |
H77 | 0.202907 | 0.554957 | 0.143585 | 0.076 (5)* | |
C78 | 0.1562 (3) | 0.63188 (10) | 0.12494 (10) | 0.0547 (9) | |
H78 | 0.104030 | 0.623900 | 0.093173 | 0.076 (5)* |
U11 | U22 | U33 | U12 | U13 | U23 | |
P1 | 0.0175 (3) | 0.0196 (3) | 0.0183 (2) | −0.0006 (2) | 0.00430 (19) | −0.00088 (19) |
P2 | 0.0280 (3) | 0.0239 (3) | 0.0174 (2) | −0.0019 (2) | 0.0036 (2) | −0.0001 (2) |
P3 | 0.0182 (3) | 0.0195 (3) | 0.0180 (2) | −0.0006 (2) | 0.00107 (19) | −0.00319 (19) |
P4 | 0.0155 (2) | 0.0242 (3) | 0.0155 (2) | −0.0027 (2) | −0.00039 (18) | 0.00124 (19) |
P5 | 0.0182 (3) | 0.0198 (3) | 0.0168 (2) | −0.0024 (2) | −0.00013 (19) | 0.00007 (19) |
P6 | 0.0229 (3) | 0.0189 (3) | 0.0187 (2) | −0.0019 (2) | 0.00194 (19) | −0.00013 (19) |
O1 | 0.0273 (8) | 0.0235 (8) | 0.0221 (7) | −0.0012 (6) | 0.0060 (6) | 0.0025 (6) |
O2 | 0.0385 (10) | 0.0269 (9) | 0.0285 (8) | 0.0035 (7) | 0.0053 (7) | 0.0053 (6) |
O3 | 0.0225 (8) | 0.0254 (8) | 0.0215 (7) | −0.0004 (6) | 0.0048 (6) | −0.0044 (6) |
O4 | 0.0224 (8) | 0.0291 (8) | 0.0195 (7) | −0.0030 (6) | −0.0015 (6) | 0.0045 (6) |
O5 | 0.0245 (8) | 0.0237 (8) | 0.0248 (7) | −0.0065 (6) | −0.0009 (6) | 0.0013 (6) |
O6 | 0.0300 (8) | 0.0248 (8) | 0.0225 (7) | −0.0066 (7) | −0.0002 (6) | −0.0036 (6) |
N1 | 0.0168 (8) | 0.0192 (9) | 0.0156 (7) | 0.0009 (7) | 0.0035 (6) | −0.0024 (6) |
N2 | 0.0168 (8) | 0.0188 (9) | 0.0154 (7) | −0.0015 (7) | 0.0006 (6) | 0.0011 (6) |
C1 | 0.0172 (10) | 0.0211 (11) | 0.0199 (9) | 0.0000 (8) | 0.0014 (7) | −0.0025 (7) |
C2 | 0.0218 (10) | 0.0213 (11) | 0.0159 (9) | −0.0022 (8) | 0.0014 (7) | −0.0028 (7) |
C3 | 0.0195 (10) | 0.0180 (10) | 0.0178 (9) | −0.0020 (8) | 0.0022 (7) | −0.0016 (7) |
C4 | 0.0178 (10) | 0.0231 (11) | 0.0225 (9) | −0.0016 (8) | 0.0017 (8) | −0.0048 (8) |
C5 | 0.0238 (11) | 0.0310 (12) | 0.0209 (9) | 0.0005 (9) | 0.0043 (8) | −0.0022 (8) |
C6 | 0.0202 (11) | 0.0451 (15) | 0.0293 (11) | 0.0014 (10) | 0.0070 (9) | −0.0067 (10) |
C7 | 0.0228 (12) | 0.0323 (13) | 0.0374 (12) | 0.0075 (10) | −0.0018 (9) | −0.0119 (10) |
C8 | 0.0294 (13) | 0.0235 (12) | 0.0421 (13) | 0.0027 (10) | −0.0041 (10) | 0.0023 (10) |
C9 | 0.0212 (11) | 0.0266 (12) | 0.0378 (12) | −0.0025 (9) | 0.0061 (9) | 0.0019 (9) |
C10 | 0.0184 (10) | 0.0193 (10) | 0.0218 (9) | 0.0026 (8) | 0.0007 (8) | 0.0004 (8) |
C11 | 0.0244 (11) | 0.0290 (12) | 0.0247 (10) | −0.0001 (9) | 0.0052 (8) | −0.0036 (8) |
C12 | 0.0272 (12) | 0.0284 (12) | 0.0284 (11) | 0.0019 (10) | −0.0019 (9) | −0.0061 (9) |
C13 | 0.0206 (11) | 0.0298 (13) | 0.0348 (11) | −0.0039 (9) | −0.0066 (9) | 0.0013 (9) |
C14 | 0.0234 (12) | 0.0531 (16) | 0.0280 (11) | −0.0104 (11) | 0.0035 (9) | 0.0023 (10) |
C15 | 0.0259 (12) | 0.0447 (14) | 0.0199 (10) | −0.0071 (10) | 0.0028 (8) | −0.0028 (9) |
C16 | 0.0286 (12) | 0.0272 (12) | 0.0180 (9) | −0.0051 (9) | 0.0093 (8) | −0.0046 (8) |
C17 | 0.0289 (12) | 0.0259 (12) | 0.0313 (11) | −0.0054 (10) | 0.0083 (9) | −0.0084 (9) |
C18 | 0.0273 (13) | 0.0355 (14) | 0.0395 (13) | −0.0061 (10) | 0.0108 (10) | −0.0101 (10) |
C19 | 0.0295 (13) | 0.0449 (16) | 0.0365 (12) | −0.0140 (11) | 0.0124 (10) | −0.0120 (11) |
C20 | 0.0432 (15) | 0.0324 (14) | 0.0364 (12) | −0.0189 (12) | 0.0183 (11) | −0.0091 (10) |
C21 | 0.0404 (14) | 0.0274 (13) | 0.0279 (11) | −0.0077 (11) | 0.0121 (10) | −0.0006 (9) |
C22 | 0.0354 (13) | 0.0314 (13) | 0.0186 (9) | −0.0094 (10) | 0.0047 (9) | 0.0002 (8) |
C23 | 0.0328 (13) | 0.0521 (16) | 0.0259 (11) | −0.0039 (12) | 0.0040 (9) | −0.0096 (11) |
C24 | 0.0404 (15) | 0.0606 (18) | 0.0323 (12) | −0.0130 (13) | 0.0127 (11) | −0.0173 (12) |
C25 | 0.066 (2) | 0.0595 (19) | 0.0205 (11) | −0.0260 (16) | 0.0075 (12) | −0.0062 (11) |
C26 | 0.069 (2) | 0.0476 (17) | 0.0244 (11) | −0.0149 (15) | −0.0053 (12) | 0.0054 (11) |
C27 | 0.0555 (17) | 0.0350 (14) | 0.0269 (11) | −0.0068 (12) | −0.0019 (11) | 0.0044 (10) |
C28 | 0.0214 (10) | 0.0193 (11) | 0.0219 (9) | −0.0004 (8) | −0.0014 (8) | −0.0018 (8) |
C29 | 0.0261 (12) | 0.0335 (13) | 0.0359 (12) | −0.0011 (10) | 0.0022 (9) | −0.0101 (10) |
C30 | 0.0222 (12) | 0.0453 (16) | 0.0521 (15) | −0.0059 (11) | −0.0043 (11) | −0.0124 (12) |
C31 | 0.0386 (14) | 0.0305 (13) | 0.0352 (12) | −0.0013 (11) | −0.0155 (10) | −0.0088 (10) |
C32 | 0.0416 (14) | 0.0292 (13) | 0.0217 (10) | 0.0060 (11) | −0.0070 (9) | −0.0048 (9) |
C33 | 0.0271 (12) | 0.0296 (12) | 0.0199 (9) | 0.0029 (9) | −0.0015 (8) | −0.0025 (8) |
C34 | 0.0256 (11) | 0.0190 (10) | 0.0182 (9) | 0.0025 (8) | 0.0016 (8) | −0.0051 (7) |
C35 | 0.0271 (12) | 0.0268 (12) | 0.0387 (12) | 0.0041 (10) | 0.0028 (10) | −0.0001 (10) |
C36 | 0.0423 (15) | 0.0238 (12) | 0.0390 (13) | 0.0112 (11) | −0.0005 (11) | 0.0012 (10) |
C37 | 0.0548 (16) | 0.0200 (12) | 0.0255 (11) | −0.0012 (11) | 0.0035 (10) | −0.0010 (9) |
C38 | 0.0409 (14) | 0.0311 (13) | 0.0250 (10) | −0.0116 (11) | −0.0008 (10) | 0.0000 (9) |
C39 | 0.0308 (12) | 0.0292 (12) | 0.0211 (9) | −0.0048 (10) | −0.0027 (8) | 0.0015 (8) |
C40 | 0.0157 (10) | 0.0233 (11) | 0.0179 (8) | −0.0017 (8) | 0.0025 (7) | 0.0002 (7) |
C41 | 0.0188 (10) | 0.0193 (10) | 0.0162 (8) | 0.0005 (8) | 0.0018 (7) | −0.0008 (7) |
C42 | 0.0198 (10) | 0.0203 (10) | 0.0181 (9) | 0.0021 (8) | 0.0026 (7) | 0.0010 (7) |
C43 | 0.0159 (10) | 0.0252 (11) | 0.0179 (9) | −0.0027 (8) | 0.0033 (7) | −0.0029 (8) |
C44 | 0.0213 (11) | 0.0354 (13) | 0.0204 (9) | −0.0044 (9) | 0.0001 (8) | 0.0011 (9) |
C45 | 0.0203 (11) | 0.0436 (14) | 0.0259 (10) | −0.0064 (10) | 0.0002 (8) | −0.0039 (10) |
C46 | 0.0246 (12) | 0.0306 (13) | 0.0314 (11) | −0.0107 (10) | 0.0085 (9) | −0.0090 (9) |
C47 | 0.0321 (12) | 0.0228 (12) | 0.0279 (10) | −0.0021 (9) | 0.0100 (9) | 0.0000 (8) |
C48 | 0.0218 (11) | 0.0270 (12) | 0.0232 (10) | −0.0006 (9) | 0.0021 (8) | −0.0019 (8) |
C49 | 0.0167 (10) | 0.0202 (10) | 0.0218 (9) | −0.0045 (8) | 0.0036 (7) | 0.0004 (8) |
C50 | 0.0243 (11) | 0.0278 (12) | 0.0215 (9) | −0.0044 (9) | −0.0014 (8) | −0.0009 (8) |
C51 | 0.0339 (13) | 0.0328 (13) | 0.0223 (10) | −0.0016 (10) | 0.0053 (9) | −0.0047 (9) |
C52 | 0.0254 (12) | 0.0294 (13) | 0.0340 (11) | 0.0011 (10) | 0.0108 (9) | 0.0004 (9) |
C53 | 0.0208 (11) | 0.0375 (14) | 0.0304 (11) | 0.0033 (10) | 0.0012 (9) | 0.0045 (10) |
C54 | 0.0218 (11) | 0.0359 (13) | 0.0201 (9) | −0.0003 (9) | 0.0011 (8) | −0.0012 (9) |
C55 | 0.0186 (10) | 0.0251 (11) | 0.0146 (8) | −0.0001 (8) | −0.0021 (7) | −0.0030 (7) |
C56 | 0.0278 (12) | 0.0243 (11) | 0.0214 (9) | −0.0004 (9) | −0.0019 (8) | 0.0009 (8) |
C57 | 0.0304 (12) | 0.0309 (13) | 0.0259 (10) | 0.0099 (10) | −0.0016 (9) | −0.0019 (9) |
C58 | 0.0228 (11) | 0.0373 (14) | 0.0249 (10) | 0.0052 (10) | 0.0011 (8) | −0.0083 (9) |
C59 | 0.0246 (11) | 0.0302 (12) | 0.0231 (10) | −0.0019 (9) | 0.0020 (8) | −0.0040 (9) |
C60 | 0.0243 (11) | 0.0224 (11) | 0.0189 (9) | −0.0010 (9) | 0.0006 (8) | −0.0032 (8) |
C61 | 0.0162 (10) | 0.0235 (11) | 0.0188 (9) | 0.0002 (8) | −0.0001 (7) | −0.0019 (8) |
C62 | 0.0324 (13) | 0.0260 (12) | 0.0236 (10) | −0.0066 (10) | 0.0056 (9) | 0.0006 (8) |
C63 | 0.0444 (15) | 0.0407 (14) | 0.0205 (10) | −0.0044 (12) | 0.0056 (9) | 0.0032 (9) |
C64 | 0.0349 (13) | 0.0386 (14) | 0.0202 (10) | 0.0001 (11) | 0.0011 (9) | −0.0078 (9) |
C65 | 0.0226 (11) | 0.0292 (12) | 0.0295 (11) | −0.0044 (9) | 0.0011 (9) | −0.0063 (9) |
C66 | 0.0215 (11) | 0.0271 (12) | 0.0229 (10) | −0.0030 (9) | 0.0037 (8) | 0.0019 (8) |
C67 | 0.0217 (10) | 0.0198 (10) | 0.0172 (9) | −0.0012 (8) | 0.0021 (7) | 0.0042 (7) |
C68 | 0.0223 (11) | 0.0280 (12) | 0.0219 (9) | −0.0025 (9) | 0.0031 (8) | −0.0016 (8) |
C69 | 0.0337 (13) | 0.0280 (12) | 0.0242 (10) | −0.0018 (10) | 0.0054 (9) | −0.0043 (9) |
C70 | 0.0280 (12) | 0.0358 (13) | 0.0231 (10) | 0.0065 (10) | 0.0099 (9) | 0.0013 (9) |
C71 | 0.0207 (12) | 0.0467 (15) | 0.0304 (11) | −0.0047 (10) | 0.0057 (9) | 0.0029 (10) |
C72 | 0.0244 (11) | 0.0347 (13) | 0.0240 (10) | −0.0058 (10) | 0.0018 (8) | −0.0017 (9) |
C73 | 0.0292 (12) | 0.0218 (11) | 0.0240 (10) | 0.0034 (9) | 0.0083 (8) | 0.0039 (8) |
C74 | 0.0347 (14) | 0.0287 (13) | 0.0416 (13) | −0.0033 (11) | −0.0054 (11) | 0.0102 (10) |
C75 | 0.0382 (15) | 0.0423 (16) | 0.0478 (15) | 0.0036 (12) | −0.0004 (12) | 0.0169 (12) |
C76 | 0.084 (2) | 0.0392 (17) | 0.0452 (16) | 0.0284 (16) | 0.0095 (15) | 0.0129 (12) |
C77 | 0.157 (4) | 0.0220 (15) | 0.0446 (17) | 0.0199 (19) | −0.013 (2) | −0.0017 (12) |
C78 | 0.103 (3) | 0.0271 (14) | 0.0306 (13) | 0.0006 (15) | −0.0106 (14) | −0.0010 (10) |
P1—O1 | 1.4893 (15) | C24—C25 | 1.386 (4) |
P1—C10 | 1.806 (2) | C25—C26 | 1.364 (4) |
P1—C4 | 1.806 (2) | C26—C27 | 1.400 (3) |
P1—C1 | 1.8203 (19) | C28—C29 | 1.382 (3) |
P2—O2 | 1.4900 (17) | C28—C33 | 1.399 (3) |
P2—C16 | 1.802 (2) | C29—C30 | 1.395 (3) |
P2—C22 | 1.812 (2) | C30—C31 | 1.386 (4) |
P2—C2 | 1.816 (2) | C31—C32 | 1.373 (4) |
P3—O3 | 1.4950 (14) | C32—C33 | 1.382 (3) |
P3—C28 | 1.8027 (19) | C34—C39 | 1.389 (3) |
P3—C34 | 1.811 (2) | C34—C35 | 1.396 (3) |
P3—C3 | 1.823 (2) | C35—C36 | 1.384 (3) |
P4—O4 | 1.4923 (14) | C36—C37 | 1.377 (4) |
P4—C43 | 1.804 (2) | C37—C38 | 1.381 (3) |
P4—C49 | 1.805 (2) | C38—C39 | 1.395 (3) |
P4—C40 | 1.8159 (19) | C43—C48 | 1.394 (3) |
P5—O5 | 1.4897 (15) | C43—C44 | 1.397 (3) |
P5—C55 | 1.804 (2) | C44—C45 | 1.387 (3) |
P5—C61 | 1.8089 (19) | C45—C46 | 1.383 (3) |
P5—C41 | 1.8124 (19) | C46—C47 | 1.388 (3) |
P6—O6 | 1.4926 (14) | C47—C48 | 1.383 (3) |
P6—C67 | 1.803 (2) | C49—C54 | 1.396 (3) |
P6—C73 | 1.807 (2) | C49—C50 | 1.400 (3) |
P6—C42 | 1.824 (2) | C50—C51 | 1.382 (3) |
N1—C1 | 1.474 (2) | C51—C52 | 1.387 (3) |
N1—C3 | 1.476 (2) | C52—C53 | 1.383 (3) |
N1—C2 | 1.478 (2) | C53—C54 | 1.384 (3) |
N2—C42 | 1.473 (2) | C55—C60 | 1.396 (3) |
N2—C40 | 1.476 (2) | C55—C56 | 1.401 (3) |
N2—C41 | 1.477 (2) | C56—C57 | 1.382 (3) |
C4—C5 | 1.389 (3) | C57—C58 | 1.384 (3) |
C4—C9 | 1.401 (3) | C58—C59 | 1.385 (3) |
C5—C6 | 1.385 (3) | C59—C60 | 1.390 (3) |
C6—C7 | 1.384 (3) | C61—C62 | 1.393 (3) |
C7—C8 | 1.383 (3) | C61—C66 | 1.397 (3) |
C8—C9 | 1.390 (3) | C62—C63 | 1.394 (3) |
C10—C15 | 1.381 (3) | C63—C64 | 1.380 (3) |
C10—C11 | 1.403 (3) | C64—C65 | 1.380 (3) |
C11—C12 | 1.383 (3) | C65—C66 | 1.390 (3) |
C12—C13 | 1.381 (3) | C67—C68 | 1.395 (3) |
C13—C14 | 1.384 (3) | C67—C72 | 1.396 (3) |
C14—C15 | 1.390 (3) | C68—C69 | 1.390 (3) |
C16—C17 | 1.387 (3) | C69—C70 | 1.381 (3) |
C16—C21 | 1.404 (3) | C70—C71 | 1.380 (3) |
C17—C18 | 1.395 (3) | C71—C72 | 1.385 (3) |
C18—C19 | 1.385 (3) | C73—C78 | 1.378 (3) |
C19—C20 | 1.386 (4) | C73—C74 | 1.395 (3) |
C20—C21 | 1.388 (3) | C74—C75 | 1.383 (3) |
C22—C23 | 1.387 (3) | C75—C76 | 1.380 (4) |
C22—C27 | 1.393 (3) | C76—C77 | 1.358 (4) |
C23—C24 | 1.395 (3) | C77—C78 | 1.391 (4) |
O1—P1—C10 | 112.22 (9) | C22—C23—C24 | 120.7 (2) |
O1—P1—C4 | 111.41 (9) | C25—C24—C23 | 119.3 (3) |
C10—P1—C4 | 105.90 (9) | C26—C25—C24 | 120.6 (2) |
O1—P1—C1 | 114.74 (9) | C25—C26—C27 | 120.5 (3) |
C10—P1—C1 | 109.72 (9) | C22—C27—C26 | 119.5 (3) |
C4—P1—C1 | 102.06 (9) | C29—C28—C33 | 119.72 (19) |
O2—P2—C16 | 111.55 (10) | C29—C28—P3 | 119.11 (16) |
O2—P2—C22 | 112.59 (10) | C33—C28—P3 | 121.09 (16) |
C16—P2—C22 | 107.84 (10) | C28—C29—C30 | 120.1 (2) |
O2—P2—C2 | 114.51 (10) | C31—C30—C29 | 119.6 (2) |
C16—P2—C2 | 107.93 (10) | C32—C31—C30 | 120.4 (2) |
C22—P2—C2 | 101.79 (9) | C31—C32—C33 | 120.4 (2) |
O3—P3—C28 | 112.76 (9) | C32—C33—C28 | 119.7 (2) |
O3—P3—C34 | 113.96 (9) | C39—C34—C35 | 118.9 (2) |
C28—P3—C34 | 103.69 (9) | C39—C34—P3 | 123.74 (16) |
O3—P3—C3 | 114.64 (8) | C35—C34—P3 | 117.38 (17) |
C28—P3—C3 | 105.29 (9) | C36—C35—C34 | 120.3 (2) |
C34—P3—C3 | 105.48 (9) | C37—C36—C35 | 120.5 (2) |
O4—P4—C43 | 111.94 (9) | C36—C37—C38 | 120.0 (2) |
O4—P4—C49 | 111.71 (9) | C37—C38—C39 | 119.8 (2) |
C43—P4—C49 | 105.80 (9) | C34—C39—C38 | 120.5 (2) |
O4—P4—C40 | 114.03 (9) | N2—C40—P4 | 114.49 (13) |
C43—P4—C40 | 103.76 (9) | N2—C41—P5 | 113.55 (13) |
C49—P4—C40 | 108.99 (9) | N2—C42—P6 | 114.76 (13) |
O5—P5—C55 | 111.53 (9) | C48—C43—C44 | 119.66 (19) |
O5—P5—C61 | 112.51 (9) | C48—C43—P4 | 122.65 (15) |
C55—P5—C61 | 106.24 (9) | C44—C43—P4 | 117.69 (16) |
O5—P5—C41 | 115.03 (9) | C45—C44—C43 | 119.8 (2) |
C55—P5—C41 | 107.51 (9) | C46—C45—C44 | 120.3 (2) |
C61—P5—C41 | 103.33 (9) | C45—C46—C47 | 120.1 (2) |
O6—P6—C67 | 112.44 (9) | C48—C47—C46 | 120.2 (2) |
O6—P6—C73 | 113.57 (9) | C47—C48—C43 | 120.06 (19) |
C67—P6—C73 | 106.28 (9) | C54—C49—C50 | 118.68 (19) |
O6—P6—C42 | 115.07 (9) | C54—C49—P4 | 124.56 (15) |
C67—P6—C42 | 107.85 (9) | C50—C49—P4 | 116.74 (15) |
C73—P6—C42 | 100.65 (10) | C51—C50—C49 | 120.61 (19) |
C1—N1—C3 | 111.10 (15) | C50—C51—C52 | 120.0 (2) |
C1—N1—C2 | 109.53 (15) | C53—C52—C51 | 119.9 (2) |
C3—N1—C2 | 109.53 (14) | C52—C53—C54 | 120.4 (2) |
C42—N2—C40 | 111.31 (14) | C53—C54—C49 | 120.36 (19) |
C42—N2—C41 | 109.76 (15) | C60—C55—C56 | 119.20 (19) |
C40—N2—C41 | 109.30 (15) | C60—C55—P5 | 124.05 (16) |
N1—C1—P1 | 116.12 (12) | C56—C55—P5 | 116.71 (16) |
N1—C2—P2 | 114.58 (13) | C57—C56—C55 | 120.5 (2) |
N1—C3—P3 | 111.54 (13) | C56—C57—C58 | 119.9 (2) |
C5—C4—C9 | 119.4 (2) | C57—C58—C59 | 120.2 (2) |
C5—C4—P1 | 117.83 (16) | C58—C59—C60 | 120.4 (2) |
C9—C4—P1 | 122.74 (16) | C59—C60—C55 | 119.7 (2) |
C6—C5—C4 | 120.3 (2) | C62—C61—C66 | 118.81 (18) |
C7—C6—C5 | 120.1 (2) | C62—C61—P5 | 118.32 (15) |
C8—C7—C6 | 120.3 (2) | C66—C61—P5 | 122.83 (15) |
C7—C8—C9 | 120.1 (2) | C61—C62—C63 | 120.3 (2) |
C8—C9—C4 | 119.8 (2) | C64—C63—C62 | 120.0 (2) |
C15—C10—C11 | 119.31 (19) | C63—C64—C65 | 120.46 (19) |
C15—C10—P1 | 124.32 (15) | C64—C65—C66 | 119.7 (2) |
C11—C10—P1 | 116.33 (16) | C65—C66—C61 | 120.68 (19) |
C12—C11—C10 | 120.1 (2) | C68—C67—C72 | 118.86 (19) |
C13—C12—C11 | 120.3 (2) | C68—C67—P6 | 123.12 (16) |
C12—C13—C14 | 119.7 (2) | C72—C67—P6 | 117.97 (15) |
C13—C14—C15 | 120.5 (2) | C69—C68—C67 | 120.0 (2) |
C10—C15—C14 | 120.1 (2) | C70—C69—C68 | 120.6 (2) |
C17—C16—C21 | 119.3 (2) | C71—C70—C69 | 119.7 (2) |
C17—C16—P2 | 123.95 (17) | C70—C71—C72 | 120.4 (2) |
C21—C16—P2 | 116.76 (18) | C71—C72—C67 | 120.5 (2) |
C16—C17—C18 | 120.2 (2) | C78—C73—C74 | 119.0 (2) |
C19—C18—C17 | 120.0 (2) | C78—C73—P6 | 119.46 (17) |
C18—C19—C20 | 120.4 (2) | C74—C73—P6 | 121.34 (17) |
C19—C20—C21 | 119.8 (2) | C75—C74—C73 | 120.5 (2) |
C20—C21—C16 | 120.3 (2) | C76—C75—C74 | 119.4 (3) |
C23—C22—C27 | 119.4 (2) | C77—C76—C75 | 120.6 (3) |
C23—C22—P2 | 122.79 (17) | C76—C77—C78 | 120.5 (3) |
C27—C22—P2 | 117.78 (19) | C73—C78—C77 | 120.0 (3) |