Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806033903/bm2002sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536806033903/bm2002Isup2.hkl |
CCDC reference: 620671
Key indicators
- Single-crystal synchrotron study
- T = 100 K
- Mean (C-C) = 0.005 Å
- R factor = 0.052
- wR factor = 0.130
- Data-to-parameter ratio = 14.6
checkCIF/PLATON results
No syntax errors found
Alert level B RINTA01_ALERT_3_B The value of Rint is greater than 0.15 Rint given 0.159 PLAT020_ALERT_3_B The value of Rint is greater than 0.10 ......... 0.16 PLAT222_ALERT_3_B Large Non-Solvent H Ueq(max)/Ueq(min) ... 4.25 Ratio
Alert level C PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low ....... 0.98 PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.22 Ratio PLAT230_ALERT_2_C Hirshfeld Test Diff for C9 - C12 .. 6.98 su PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Ti1 - Cl2 .. 5.59 su PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for C50
0 ALERT level A = In general: serious problem 3 ALERT level B = Potentially serious problem 5 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 3 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 1 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check
checkCIF publication errors
Alert level A PUBL022_ALERT_1_A There is a mismatched ~ on line 120 [Ti(C~36~H~40~BN~6)Cl~2~(C~12~H~14~N~2~)].C~7~H~8~, the If you require a ~ then it should be escaped with a \, i.e. \~ Otherwise there must be a matching closing ~, e.g. C~2~H~4~
1 ALERT level A = Data missing that is essential or data in wrong format 0 ALERT level G = General alerts. Data that may be required is missing
Data collection: SMART (Bruker, 2002); cell refinement: SAINT (Bruker, 2002); data reduction: SADABS (Bruker, 2002); program(s) used to solve structure: SHELXTL (Bruker, 2002); program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL.
[Ti(C36H40BN6)Cl2(C12H14N2)]·C7H8 | F(000) = 2036 |
Mr = 964.74 | Dx = 1.217 Mg m−3 |
Monoclinic, P21/c | Synchrotron radiation, λ = 0.5500 Å |
Hall symbol: -P 2ybc | Cell parameters from 1024 reflections |
a = 13.137 (7) Å | θ = 1.6–19.1° |
b = 17.277 (10) Å | µ = 0.17 mm−1 |
c = 24.824 (11) Å | T = 100 K |
β = 110.82 (3)° | Rod, colourless |
V = 5266 (5) Å3 | 0.10 × 0.02 × 0.02 mm |
Z = 4 |
Huber diffractometer | 9087 independent reflections |
Radiation source: Advanced Photon Source beamline 15ID | 6036 reflections with I > 2σ(I) |
Detector resolution: 8.33 pixels mm-1 | Rint = 0.159 |
φ scans | θmax = 19.1°, θmin = 1.6° |
Absorption correction: multi-scan (SADABS; Bruker, 2002) | h = −15→15 |
Tmin = 0.984, Tmax = 0.997 | k = −20→20 |
50912 measured reflections | l = −29→29 |
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)] = 0.052 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.130 | H atoms treated by a mixture of independent and constrained refinement |
S = 0.97 | w = 1/[σ2(Fo2) + (0.0684P)2] where P = (Fo2 + 2Fc2)/3 |
9087 reflections | (Δ/σ)max = 0.001 |
621 parameters | Δρmax = 0.52 e Å−3 |
0 restraints | Δρmin = −0.47 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. |
x | y | z | Uiso*/Ueq | ||
Ti1 | 0.20396 (4) | 0.55852 (3) | 0.83044 (2) | 0.02089 (14) | |
Cl1 | 0.07797 (5) | 0.45942 (4) | 0.78838 (3) | 0.02537 (18) | |
Cl2 | 0.30925 (6) | 0.55097 (5) | 0.77305 (3) | 0.03341 (19) | |
N1 | 0.28180 (17) | 0.71291 (13) | 0.89689 (9) | 0.0212 (5) | |
N2 | 0.31785 (18) | 0.64734 (14) | 0.87909 (10) | 0.0242 (5) | |
N3 | 0.10784 (17) | 0.72353 (13) | 0.81073 (9) | 0.0200 (5) | |
N4 | 0.10593 (17) | 0.65594 (13) | 0.78153 (9) | 0.0216 (5) | |
N5 | 0.10670 (17) | 0.66122 (13) | 0.90143 (9) | 0.0201 (5) | |
N6 | 0.12839 (17) | 0.58407 (13) | 0.89539 (9) | 0.0190 (5) | |
N7 | 0.30823 (18) | 0.46937 (13) | 0.88176 (9) | 0.0231 (5) | |
N8 | 0.3142 (2) | 0.40104 (14) | 0.85592 (11) | 0.0312 (6) | |
H8 | 0.2622 | 0.3848 | 0.8245 | 0.037* | |
C1 | 0.4270 (2) | 0.65320 (18) | 0.89774 (13) | 0.0302 (7) | |
H1 | 0.4740 | 0.6158 | 0.8908 | 0.036* | |
C2 | 0.4618 (2) | 0.72114 (19) | 0.92836 (13) | 0.0331 (7) | |
H2 | 0.5346 | 0.7386 | 0.9462 | 0.040* | |
C3 | 0.3670 (2) | 0.75840 (18) | 0.92733 (12) | 0.0273 (7) | |
C4 | 0.3540 (2) | 0.83276 (18) | 0.95405 (13) | 0.0320 (7) | |
C5 | 0.3328 (2) | 0.8317 (2) | 1.00612 (13) | 0.0374 (8) | |
C6 | 0.3265 (3) | 0.9027 (2) | 1.03162 (15) | 0.0442 (9) | |
H6 | 0.3126 | 0.9033 | 1.0666 | 0.053* | |
C7 | 0.3399 (3) | 0.9716 (2) | 1.00753 (15) | 0.0445 (9) | |
C8 | 0.3600 (3) | 0.9723 (2) | 0.95705 (16) | 0.0464 (9) | |
H8A | 0.3696 | 1.0202 | 0.9407 | 0.056* | |
C9 | 0.3664 (2) | 0.9018 (2) | 0.92897 (14) | 0.0381 (8) | |
C10 | 0.3139 (3) | 0.7580 (2) | 1.03289 (14) | 0.0496 (9) | |
H10A | 0.3378 | 0.7645 | 1.0748 | 0.074* | |
H10B | 0.3554 | 0.7161 | 1.0238 | 0.074* | |
H10C | 0.2362 | 0.7453 | 1.0176 | 0.074* | |
C11 | 0.3268 (4) | 1.0487 (2) | 1.0350 (2) | 0.0680 (13) | |
H11A | 0.2496 | 1.0631 | 1.0214 | 0.102* | |
H11B | 0.3682 | 1.0891 | 1.0240 | 0.102* | |
H11C | 0.3542 | 1.0433 | 1.0770 | 0.102* | |
C12 | 0.3819 (3) | 0.9032 (2) | 0.87250 (18) | 0.0555 (10) | |
H12A | 0.4381 | 0.8656 | 0.8730 | 0.083* | |
H12B | 0.4046 | 0.9551 | 0.8655 | 0.083* | |
H12C | 0.3133 | 0.8897 | 0.8418 | 0.083* | |
C13 | 0.0562 (2) | 0.77983 (17) | 0.77365 (12) | 0.0249 (6) | |
H13 | 0.0464 | 0.8316 | 0.7837 | 0.030* | |
C14 | 0.0199 (2) | 0.74978 (18) | 0.71877 (12) | 0.0285 (7) | |
H14 | −0.0190 | 0.7763 | 0.6840 | 0.034* | |
C15 | 0.0522 (2) | 0.67204 (17) | 0.72469 (11) | 0.0236 (6) | |
C16 | 0.0326 (2) | 0.61187 (17) | 0.67957 (11) | 0.0237 (6) | |
C17 | 0.1007 (2) | 0.60552 (17) | 0.64772 (11) | 0.0237 (6) | |
C18 | 0.0823 (2) | 0.54633 (18) | 0.60761 (12) | 0.0293 (7) | |
H18 | 0.1288 | 0.5420 | 0.5859 | 0.035* | |
C19 | −0.0019 (2) | 0.49290 (19) | 0.59791 (12) | 0.0323 (7) | |
C20 | −0.0721 (2) | 0.50231 (19) | 0.62824 (12) | 0.0308 (7) | |
H20 | −0.1318 | 0.4679 | 0.6210 | 0.037* | |
C21 | −0.0569 (2) | 0.56073 (18) | 0.66877 (12) | 0.0275 (7) | |
C22 | 0.1938 (2) | 0.66195 (18) | 0.65538 (13) | 0.0307 (7) | |
H22A | 0.2618 | 0.6331 | 0.6634 | 0.046* | |
H22B | 0.2007 | 0.6968 | 0.6876 | 0.046* | |
H22C | 0.1787 | 0.6923 | 0.6200 | 0.046* | |
C23 | −0.0159 (3) | 0.4255 (2) | 0.55676 (14) | 0.0442 (9) | |
H23A | 0.0127 | 0.4398 | 0.5267 | 0.066* | |
H23B | −0.0934 | 0.4128 | 0.5390 | 0.066* | |
H23C | 0.0239 | 0.3805 | 0.5780 | 0.066* | |
C24 | −0.1345 (2) | 0.5695 (2) | 0.70065 (14) | 0.0366 (8) | |
H24A | −0.1894 | 0.5283 | 0.6888 | 0.055* | |
H24B | −0.1705 | 0.6200 | 0.6917 | 0.055* | |
H24C | −0.0941 | 0.5657 | 0.7422 | 0.055* | |
C25 | 0.0466 (2) | 0.66753 (17) | 0.93503 (11) | 0.0248 (6) | |
H25 | 0.0209 | 0.7146 | 0.9455 | 0.030* | |
C26 | 0.0283 (2) | 0.59484 (18) | 0.95184 (12) | 0.0271 (7) | |
H26 | −0.0120 | 0.5817 | 0.9756 | 0.033* | |
C27 | 0.0810 (2) | 0.54436 (16) | 0.92681 (11) | 0.0213 (6) | |
C28 | 0.0927 (2) | 0.45883 (16) | 0.93729 (11) | 0.0211 (6) | |
C29 | 0.1850 (2) | 0.43164 (17) | 0.98307 (12) | 0.0255 (6) | |
C30 | 0.1923 (3) | 0.35288 (19) | 0.99620 (14) | 0.0336 (7) | |
H30 | 0.2553 | 0.3343 | 1.0261 | 0.040* | |
C31 | 0.1110 (3) | 0.30070 (18) | 0.96715 (14) | 0.0343 (8) | |
C32 | 0.0194 (3) | 0.32994 (18) | 0.92340 (13) | 0.0335 (7) | |
H32 | −0.0375 | 0.2952 | 0.9035 | 0.040* | |
C33 | 0.0080 (2) | 0.40736 (18) | 0.90778 (12) | 0.0262 (6) | |
C34 | 0.2700 (2) | 0.4872 (2) | 1.02005 (13) | 0.0356 (8) | |
H34A | 0.2467 | 0.5077 | 1.0506 | 0.053* | |
H34B | 0.2790 | 0.5300 | 0.9962 | 0.053* | |
H34C | 0.3395 | 0.4599 | 1.0373 | 0.053* | |
C35 | 0.1183 (4) | 0.2156 (2) | 0.98282 (18) | 0.0551 (10) | |
H35A | 0.1427 | 0.1862 | 0.9558 | 0.083* | |
H35B | 0.0466 | 0.1969 | 0.9806 | 0.083* | |
H35C | 0.1705 | 0.2086 | 1.0221 | 0.083* | |
C36 | −0.0966 (2) | 0.4357 (2) | 0.86216 (13) | 0.0392 (8) | |
H36A | −0.1279 | 0.3943 | 0.8342 | 0.059* | |
H36B | −0.0808 | 0.4806 | 0.8423 | 0.059* | |
H36C | −0.1486 | 0.4505 | 0.8805 | 0.059* | |
C37 | 0.4029 (3) | 0.46959 (19) | 0.92790 (13) | 0.0360 (8) | |
H37 | 0.4246 | 0.5103 | 0.9554 | 0.043* | |
C38 | 0.4640 (3) | 0.4036 (2) | 0.93021 (15) | 0.0438 (9) | |
H38 | 0.5320 | 0.3905 | 0.9588 | 0.053* | |
C39 | 0.4047 (2) | 0.36050 (18) | 0.88169 (13) | 0.0322 (7) | |
C40 | 0.4270 (2) | 0.28560 (18) | 0.85856 (13) | 0.0305 (7) | |
C41 | 0.4883 (2) | 0.28472 (19) | 0.82295 (13) | 0.0348 (7) | |
C42 | 0.5100 (2) | 0.2134 (2) | 0.80272 (14) | 0.0386 (8) | |
H42 | 0.5522 | 0.2121 | 0.7786 | 0.046* | |
C43 | 0.4714 (2) | 0.1439 (2) | 0.81703 (14) | 0.0353 (8) | |
C44 | 0.4115 (2) | 0.14697 (19) | 0.85196 (14) | 0.0360 (8) | |
H44 | 0.3856 | 0.1000 | 0.8623 | 0.043* | |
C45 | 0.3868 (2) | 0.21634 (19) | 0.87305 (14) | 0.0355 (8) | |
C46 | 0.5342 (3) | 0.3587 (2) | 0.80846 (18) | 0.0530 (10) | |
H46A | 0.4752 | 0.3963 | 0.7924 | 0.080* | |
H46B | 0.5684 | 0.3478 | 0.7801 | 0.080* | |
H46C | 0.5886 | 0.3800 | 0.8435 | 0.080* | |
C47 | 0.4971 (3) | 0.0672 (2) | 0.79531 (18) | 0.0517 (10) | |
H47A | 0.5607 | 0.0439 | 0.8247 | 0.078* | |
H47B | 0.5127 | 0.0756 | 0.7600 | 0.078* | |
H47C | 0.4345 | 0.0324 | 0.7872 | 0.078* | |
C48 | 0.3191 (3) | 0.2163 (2) | 0.91114 (17) | 0.0515 (10) | |
H48A | 0.3008 | 0.1629 | 0.9174 | 0.077* | |
H48B | 0.2520 | 0.2457 | 0.8924 | 0.077* | |
H48C | 0.3606 | 0.2402 | 0.9483 | 0.077* | |
B1 | 0.1559 (2) | 0.72672 (19) | 0.87682 (13) | 0.0211 (7) | |
H56 | 0.141 (2) | 0.7828 (18) | 0.8909 (12) | 0.024 (7)* | |
C49 | 0.7506 (5) | 0.6253 (3) | 0.8298 (2) | 0.0956 (18) | |
H49A | 0.7635 | 0.6058 | 0.7958 | 0.143* | |
H49B | 0.6825 | 0.6036 | 0.8310 | 0.143* | |
H49C | 0.8112 | 0.6100 | 0.8646 | 0.143* | |
C50 | 0.7425 (3) | 0.7121 (2) | 0.82696 (15) | 0.0516 (10) | |
C51 | 0.6650 (3) | 0.7503 (3) | 0.84229 (17) | 0.0648 (12) | |
H51 | 0.6160 | 0.7214 | 0.8548 | 0.078* | |
C52 | 0.6574 (4) | 0.8300 (4) | 0.8399 (2) | 0.0804 (15) | |
H52 | 0.6029 | 0.8553 | 0.8503 | 0.097* | |
C53 | 0.7278 (4) | 0.8728 (3) | 0.82251 (19) | 0.0684 (13) | |
H53 | 0.7232 | 0.9277 | 0.8213 | 0.082* | |
C54 | 0.8043 (3) | 0.8360 (3) | 0.80706 (17) | 0.0615 (12) | |
H54 | 0.8534 | 0.8651 | 0.7948 | 0.074* | |
C55 | 0.8111 (3) | 0.7559 (3) | 0.80902 (17) | 0.0584 (11) | |
H55 | 0.8647 | 0.7309 | 0.7976 | 0.070* |
U11 | U22 | U33 | U12 | U13 | U23 | |
Ti1 | 0.0187 (2) | 0.0281 (3) | 0.0154 (2) | 0.0040 (2) | 0.0055 (2) | −0.0007 (2) |
Cl1 | 0.0241 (3) | 0.0291 (4) | 0.0195 (3) | 0.0013 (3) | 0.0035 (3) | −0.0039 (3) |
Cl2 | 0.0353 (4) | 0.0430 (5) | 0.0273 (4) | 0.0103 (3) | 0.0178 (3) | 0.0033 (3) |
N1 | 0.0206 (11) | 0.0229 (13) | 0.0196 (11) | 0.0070 (10) | 0.0064 (10) | −0.0001 (10) |
N2 | 0.0232 (12) | 0.0250 (13) | 0.0240 (12) | 0.0067 (10) | 0.0080 (10) | 0.0014 (10) |
N3 | 0.0190 (11) | 0.0234 (13) | 0.0183 (11) | 0.0057 (9) | 0.0076 (10) | 0.0035 (10) |
N4 | 0.0216 (11) | 0.0288 (14) | 0.0150 (11) | 0.0044 (10) | 0.0071 (10) | 0.0032 (10) |
N5 | 0.0200 (11) | 0.0228 (13) | 0.0168 (11) | 0.0064 (9) | 0.0057 (10) | 0.0008 (9) |
N6 | 0.0179 (11) | 0.0212 (12) | 0.0160 (11) | 0.0034 (9) | 0.0035 (9) | −0.0015 (9) |
N7 | 0.0251 (12) | 0.0207 (13) | 0.0212 (11) | 0.0020 (10) | 0.0054 (10) | −0.0022 (10) |
N8 | 0.0298 (13) | 0.0269 (14) | 0.0332 (14) | 0.0025 (11) | 0.0068 (12) | −0.0078 (11) |
C1 | 0.0209 (15) | 0.0344 (18) | 0.0351 (17) | 0.0081 (13) | 0.0099 (13) | −0.0002 (14) |
C2 | 0.0192 (14) | 0.0383 (19) | 0.0373 (17) | 0.0034 (13) | 0.0045 (13) | −0.0075 (15) |
C3 | 0.0210 (14) | 0.0325 (17) | 0.0252 (15) | 0.0049 (13) | 0.0043 (12) | 0.0005 (13) |
C4 | 0.0185 (14) | 0.0337 (18) | 0.0344 (17) | 0.0043 (13) | −0.0023 (13) | −0.0087 (14) |
C5 | 0.0238 (15) | 0.049 (2) | 0.0314 (17) | 0.0119 (14) | 0.0001 (14) | −0.0130 (15) |
C6 | 0.0331 (18) | 0.054 (2) | 0.0386 (18) | 0.0103 (16) | 0.0037 (16) | −0.0120 (18) |
C7 | 0.0290 (17) | 0.050 (2) | 0.042 (2) | 0.0036 (16) | −0.0032 (16) | −0.0117 (17) |
C8 | 0.0329 (18) | 0.042 (2) | 0.055 (2) | −0.0010 (15) | 0.0041 (17) | −0.0018 (18) |
C9 | 0.0251 (16) | 0.041 (2) | 0.0432 (19) | 0.0009 (14) | 0.0055 (15) | −0.0070 (16) |
C10 | 0.060 (2) | 0.059 (3) | 0.0296 (17) | 0.0207 (19) | 0.0162 (17) | 0.0041 (17) |
C11 | 0.070 (3) | 0.050 (3) | 0.072 (3) | 0.010 (2) | 0.011 (2) | −0.025 (2) |
C12 | 0.057 (2) | 0.039 (2) | 0.067 (3) | −0.0081 (18) | 0.018 (2) | 0.0061 (19) |
C13 | 0.0253 (14) | 0.0263 (16) | 0.0243 (15) | 0.0075 (12) | 0.0104 (13) | 0.0085 (12) |
C14 | 0.0283 (15) | 0.0369 (18) | 0.0197 (14) | 0.0101 (13) | 0.0078 (13) | 0.0104 (13) |
C15 | 0.0176 (13) | 0.0340 (17) | 0.0172 (13) | 0.0044 (12) | 0.0040 (11) | 0.0065 (12) |
C16 | 0.0204 (14) | 0.0319 (17) | 0.0148 (13) | 0.0043 (12) | 0.0014 (12) | 0.0076 (12) |
C17 | 0.0241 (14) | 0.0308 (17) | 0.0148 (13) | 0.0035 (12) | 0.0051 (12) | 0.0052 (12) |
C18 | 0.0318 (16) | 0.0399 (19) | 0.0175 (13) | 0.0037 (14) | 0.0103 (13) | 0.0041 (13) |
C19 | 0.0346 (17) | 0.0374 (19) | 0.0165 (14) | −0.0010 (14) | −0.0011 (13) | 0.0031 (13) |
C20 | 0.0205 (15) | 0.0413 (19) | 0.0219 (15) | −0.0023 (13) | −0.0031 (13) | 0.0036 (13) |
C21 | 0.0190 (14) | 0.0372 (18) | 0.0212 (14) | 0.0036 (13) | 0.0011 (12) | 0.0097 (13) |
C22 | 0.0325 (16) | 0.0357 (18) | 0.0272 (15) | −0.0019 (14) | 0.0146 (14) | 0.0002 (13) |
C23 | 0.056 (2) | 0.044 (2) | 0.0265 (16) | −0.0066 (17) | 0.0075 (16) | −0.0046 (15) |
C24 | 0.0214 (15) | 0.055 (2) | 0.0333 (16) | 0.0023 (14) | 0.0101 (14) | 0.0086 (15) |
C25 | 0.0245 (14) | 0.0306 (17) | 0.0210 (14) | 0.0076 (12) | 0.0105 (13) | −0.0003 (12) |
C26 | 0.0314 (16) | 0.0350 (18) | 0.0209 (14) | 0.0038 (13) | 0.0165 (13) | 0.0018 (13) |
C27 | 0.0191 (13) | 0.0293 (16) | 0.0129 (12) | 0.0028 (12) | 0.0025 (11) | 0.0028 (11) |
C28 | 0.0241 (14) | 0.0258 (16) | 0.0172 (13) | 0.0028 (12) | 0.0119 (12) | 0.0016 (11) |
C29 | 0.0243 (14) | 0.0316 (17) | 0.0235 (14) | 0.0034 (12) | 0.0120 (13) | 0.0032 (12) |
C30 | 0.0392 (17) | 0.0347 (19) | 0.0331 (16) | 0.0150 (15) | 0.0205 (15) | 0.0109 (14) |
C31 | 0.052 (2) | 0.0275 (17) | 0.0383 (18) | 0.0046 (15) | 0.0350 (17) | 0.0004 (14) |
C32 | 0.0430 (18) | 0.0338 (19) | 0.0309 (16) | −0.0127 (15) | 0.0221 (15) | −0.0122 (14) |
C33 | 0.0293 (15) | 0.0333 (17) | 0.0204 (14) | −0.0033 (13) | 0.0143 (13) | −0.0059 (13) |
C34 | 0.0272 (16) | 0.045 (2) | 0.0297 (16) | −0.0032 (14) | 0.0047 (14) | 0.0044 (14) |
C35 | 0.085 (3) | 0.031 (2) | 0.073 (3) | 0.0065 (19) | 0.057 (2) | 0.0028 (18) |
C36 | 0.0280 (16) | 0.059 (2) | 0.0275 (16) | −0.0080 (16) | 0.0059 (14) | −0.0066 (16) |
C37 | 0.0381 (18) | 0.0329 (18) | 0.0302 (16) | 0.0037 (14) | 0.0037 (15) | −0.0050 (14) |
C38 | 0.0324 (18) | 0.035 (2) | 0.0430 (19) | 0.0097 (15) | −0.0118 (16) | −0.0059 (16) |
C39 | 0.0264 (16) | 0.0326 (18) | 0.0320 (17) | 0.0011 (13) | 0.0035 (14) | −0.0025 (14) |
C40 | 0.0231 (15) | 0.0330 (18) | 0.0323 (16) | 0.0043 (13) | 0.0059 (13) | −0.0051 (14) |
C41 | 0.0266 (16) | 0.0377 (19) | 0.0347 (17) | 0.0053 (14) | 0.0044 (14) | 0.0018 (14) |
C42 | 0.0263 (16) | 0.055 (2) | 0.0342 (17) | 0.0072 (15) | 0.0101 (14) | −0.0032 (16) |
C43 | 0.0277 (16) | 0.040 (2) | 0.0376 (18) | 0.0013 (14) | 0.0110 (15) | −0.0088 (15) |
C44 | 0.0291 (16) | 0.0313 (18) | 0.0465 (19) | −0.0030 (14) | 0.0122 (15) | −0.0081 (15) |
C45 | 0.0273 (16) | 0.039 (2) | 0.0405 (18) | −0.0001 (14) | 0.0123 (14) | −0.0097 (15) |
C46 | 0.057 (2) | 0.051 (2) | 0.059 (2) | 0.0005 (19) | 0.029 (2) | 0.0061 (19) |
C47 | 0.048 (2) | 0.046 (2) | 0.068 (3) | 0.0003 (17) | 0.028 (2) | −0.0147 (19) |
C48 | 0.058 (2) | 0.044 (2) | 0.064 (2) | −0.0066 (18) | 0.036 (2) | −0.0166 (19) |
B1 | 0.0193 (15) | 0.0263 (18) | 0.0179 (15) | 0.0055 (13) | 0.0070 (13) | 0.0006 (13) |
C49 | 0.103 (4) | 0.072 (4) | 0.076 (3) | 0.007 (3) | −0.012 (3) | 0.000 (3) |
C50 | 0.047 (2) | 0.061 (3) | 0.0329 (19) | −0.0022 (19) | −0.0027 (18) | 0.0093 (18) |
C51 | 0.059 (3) | 0.102 (4) | 0.042 (2) | −0.021 (3) | 0.028 (2) | −0.007 (2) |
C52 | 0.059 (3) | 0.099 (4) | 0.085 (3) | −0.001 (3) | 0.027 (3) | −0.039 (3) |
C53 | 0.069 (3) | 0.057 (3) | 0.061 (3) | 0.000 (2) | 0.001 (2) | −0.005 (2) |
C54 | 0.049 (2) | 0.087 (4) | 0.047 (2) | −0.010 (2) | 0.015 (2) | 0.018 (2) |
C55 | 0.039 (2) | 0.086 (4) | 0.051 (2) | 0.010 (2) | 0.0164 (19) | 0.007 (2) |
Ti1—N2 | 2.183 (3) | C24—H24A | 0.9800 |
Ti1—N4 | 2.203 (2) | C24—H24B | 0.9800 |
Ti1—N6 | 2.218 (2) | C24—H24C | 0.9800 |
Ti1—N7 | 2.152 (2) | C25—C26 | 1.371 (4) |
Ti1—Cl1 | 2.3523 (13) | C25—H25 | 0.9500 |
Ti1—Cl2 | 2.3153 (12) | C26—C27 | 1.390 (4) |
N1—C3 | 1.357 (4) | C26—H26 | 0.9500 |
N1—N2 | 1.361 (3) | C27—C28 | 1.499 (4) |
N1—B1 | 1.567 (4) | C28—C33 | 1.410 (4) |
N2—C1 | 1.346 (4) | C28—C29 | 1.415 (4) |
N3—C13 | 1.345 (3) | C29—C30 | 1.395 (4) |
N3—N4 | 1.370 (3) | C29—C34 | 1.511 (4) |
N3—B1 | 1.535 (4) | C30—C31 | 1.388 (5) |
N4—C15 | 1.363 (3) | C30—H30 | 0.9500 |
N5—C25 | 1.342 (4) | C31—C32 | 1.398 (5) |
N5—N6 | 1.382 (3) | C31—C35 | 1.516 (5) |
N5—B1 | 1.534 (4) | C32—C33 | 1.386 (5) |
N6—C27 | 1.346 (4) | C32—H32 | 0.9500 |
N7—C37 | 1.359 (4) | C33—C36 | 1.518 (4) |
N7—N8 | 1.359 (3) | C34—H34A | 0.9800 |
N8—C39 | 1.331 (4) | C34—H34B | 0.9800 |
N8—H8 | 0.8800 | C34—H34C | 0.9800 |
C1—C2 | 1.384 (4) | C35—H35A | 0.9800 |
C1—H1 | 0.9500 | C35—H35B | 0.9800 |
C2—C3 | 1.393 (4) | C35—H35C | 0.9800 |
C2—H2 | 0.9500 | C36—H36A | 0.9800 |
C3—C4 | 1.483 (4) | C36—H36B | 0.9800 |
C4—C9 | 1.381 (5) | C36—H36C | 0.9800 |
C4—C5 | 1.416 (5) | C37—C38 | 1.383 (5) |
C5—C6 | 1.396 (5) | C37—H37 | 0.9500 |
C5—C10 | 1.498 (5) | C38—C39 | 1.395 (4) |
C6—C7 | 1.371 (5) | C38—H38 | 0.9500 |
C6—H6 | 0.9500 | C39—C40 | 1.486 (4) |
C7—C8 | 1.369 (5) | C40—C41 | 1.391 (4) |
C7—C11 | 1.534 (5) | C40—C45 | 1.406 (5) |
C8—C9 | 1.421 (5) | C41—C42 | 1.398 (5) |
C8—H8A | 0.9500 | C41—C46 | 1.510 (5) |
C9—C12 | 1.487 (5) | C42—C43 | 1.397 (5) |
C10—H10A | 0.9800 | C42—H42 | 0.9500 |
C10—H10B | 0.9800 | C43—C44 | 1.364 (5) |
C10—H10C | 0.9800 | C43—C47 | 1.514 (5) |
C11—H11A | 0.9800 | C44—C45 | 1.392 (5) |
C11—H11B | 0.9800 | C44—H44 | 0.9500 |
C11—H11C | 0.9800 | C45—C48 | 1.511 (5) |
C12—H12A | 0.9800 | C46—H46A | 0.9800 |
C12—H12B | 0.9800 | C46—H46B | 0.9800 |
C12—H12C | 0.9800 | C46—H46C | 0.9800 |
C13—C14 | 1.375 (4) | C47—H47A | 0.9800 |
C13—H13 | 0.9500 | C47—H47B | 0.9800 |
C14—C15 | 1.400 (4) | C47—H47C | 0.9800 |
C14—H14 | 0.9500 | C48—H48A | 0.9800 |
C15—C16 | 1.482 (4) | C48—H48B | 0.9800 |
C16—C17 | 1.393 (4) | C48—H48C | 0.9800 |
C16—C21 | 1.418 (4) | B1—H56 | 1.07 (3) |
C17—C18 | 1.387 (4) | C49—C50 | 1.503 (7) |
C17—C22 | 1.522 (4) | C49—H49A | 0.9800 |
C18—C19 | 1.394 (4) | C49—H49B | 0.9800 |
C18—H18 | 0.9500 | C49—H49C | 0.9800 |
C19—C20 | 1.392 (4) | C50—C55 | 1.367 (6) |
C19—C23 | 1.516 (5) | C50—C51 | 1.376 (6) |
C20—C21 | 1.389 (4) | C51—C52 | 1.381 (7) |
C20—H20 | 0.9500 | C51—H51 | 0.9500 |
C21—C24 | 1.504 (4) | C52—C53 | 1.368 (7) |
C22—H22A | 0.9800 | C52—H52 | 0.9500 |
C22—H22B | 0.9800 | C53—C54 | 1.355 (7) |
C22—H22C | 0.9800 | C53—H53 | 0.9500 |
C23—H23A | 0.9800 | C54—C55 | 1.386 (7) |
C23—H23B | 0.9800 | C54—H54 | 0.9500 |
C23—H23C | 0.9800 | C55—H55 | 0.9500 |
N2—Ti1—N4 | 85.37 (10) | H24A—C24—H24B | 109.5 |
N2—Ti1—N6 | 81.59 (9) | C21—C24—H24C | 109.5 |
N2—Ti1—N7 | 90.50 (10) | H24A—C24—H24C | 109.5 |
N2—Ti1—Cl1 | 173.14 (7) | H24B—C24—H24C | 109.5 |
N2—Ti1—Cl2 | 86.45 (7) | N5—C25—C26 | 108.7 (2) |
N4—Ti1—N6 | 85.62 (8) | N5—C25—H25 | 125.7 |
N4—Ti1—N7 | 175.87 (9) | C26—C25—H25 | 125.7 |
N4—Ti1—Cl1 | 97.48 (8) | C25—C26—C27 | 105.7 (3) |
N4—Ti1—Cl2 | 93.66 (7) | C25—C26—H26 | 127.2 |
N6—Ti1—N7 | 93.86 (9) | C27—C26—H26 | 127.2 |
N6—Ti1—Cl1 | 92.37 (7) | N6—C27—C26 | 110.2 (3) |
N6—Ti1—Cl2 | 168.05 (6) | N6—C27—C28 | 124.3 (2) |
N7—Ti1—Cl1 | 86.63 (8) | C26—C27—C28 | 125.3 (2) |
N7—Ti1—Cl2 | 86.00 (7) | C33—C28—C29 | 120.1 (3) |
Cl1—Ti1—Cl2 | 99.55 (4) | C33—C28—C27 | 121.2 (2) |
C3—N1—N2 | 110.5 (2) | C29—C28—C27 | 118.2 (2) |
C3—N1—B1 | 131.1 (2) | C30—C29—C28 | 118.7 (3) |
N2—N1—B1 | 118.3 (2) | C30—C29—C34 | 120.2 (3) |
C1—N2—N1 | 106.1 (2) | C28—C29—C34 | 121.0 (3) |
C1—N2—Ti1 | 132.9 (2) | C31—C30—C29 | 122.4 (3) |
N1—N2—Ti1 | 121.04 (16) | C31—C30—H30 | 118.8 |
C13—N3—N4 | 110.1 (2) | C29—C30—H30 | 118.8 |
C13—N3—B1 | 128.4 (2) | C30—C31—C32 | 117.4 (3) |
N4—N3—B1 | 121.3 (2) | C30—C31—C35 | 122.0 (3) |
C15—N4—N3 | 106.2 (2) | C32—C31—C35 | 120.6 (3) |
C15—N4—Ti1 | 135.45 (19) | C33—C32—C31 | 123.0 (3) |
N3—N4—Ti1 | 117.54 (15) | C33—C32—H32 | 118.5 |
C25—N5—N6 | 109.6 (2) | C31—C32—H32 | 118.5 |
C25—N5—B1 | 127.8 (2) | C32—C33—C28 | 118.4 (3) |
N6—N5—B1 | 122.4 (2) | C32—C33—C36 | 120.0 (3) |
C27—N6—N5 | 105.8 (2) | C28—C33—C36 | 121.5 (3) |
C27—N6—Ti1 | 137.61 (19) | C29—C34—H34A | 109.5 |
N5—N6—Ti1 | 115.70 (16) | C29—C34—H34B | 109.5 |
C37—N7—N8 | 102.2 (2) | H34A—C34—H34B | 109.5 |
C37—N7—Ti1 | 134.1 (2) | C29—C34—H34C | 109.5 |
N8—N7—Ti1 | 118.28 (17) | H34A—C34—H34C | 109.5 |
C39—N8—N7 | 115.0 (2) | H34B—C34—H34C | 109.5 |
C39—N8—H8 | 122.5 | C31—C35—H35A | 109.5 |
N7—N8—H8 | 122.5 | C31—C35—H35B | 109.5 |
N2—C1—C2 | 110.8 (3) | H35A—C35—H35B | 109.5 |
N2—C1—H1 | 124.6 | C31—C35—H35C | 109.5 |
C2—C1—H1 | 124.6 | H35A—C35—H35C | 109.5 |
C1—C2—C3 | 105.3 (3) | H35B—C35—H35C | 109.5 |
C1—C2—H2 | 127.3 | C33—C36—H36A | 109.5 |
C3—C2—H2 | 127.3 | C33—C36—H36B | 109.5 |
N1—C3—C2 | 107.3 (3) | H36A—C36—H36B | 109.5 |
N1—C3—C4 | 123.2 (2) | C33—C36—H36C | 109.5 |
C2—C3—C4 | 129.5 (3) | H36A—C36—H36C | 109.5 |
C9—C4—C5 | 121.0 (3) | H36B—C36—H36C | 109.5 |
C9—C4—C3 | 119.7 (3) | N7—C37—C38 | 112.1 (3) |
C5—C4—C3 | 119.2 (3) | N7—C37—H37 | 123.9 |
C6—C5—C4 | 117.7 (3) | C38—C37—H37 | 123.9 |
C6—C5—C10 | 120.0 (3) | C37—C38—C39 | 105.5 (3) |
C4—C5—C10 | 122.2 (3) | C37—C38—H38 | 127.3 |
C7—C6—C5 | 121.8 (4) | C39—C38—H38 | 127.3 |
C7—C6—H6 | 119.1 | N8—C39—C38 | 105.2 (3) |
C5—C6—H6 | 119.1 | N8—C39—C40 | 122.5 (3) |
C8—C7—C6 | 120.2 (3) | C38—C39—C40 | 132.3 (3) |
C8—C7—C11 | 119.2 (4) | C41—C40—C45 | 120.6 (3) |
C6—C7—C11 | 120.6 (4) | C41—C40—C39 | 119.5 (3) |
C7—C8—C9 | 120.4 (4) | C45—C40—C39 | 119.9 (3) |
C7—C8—H8A | 119.8 | C40—C41—C42 | 118.4 (3) |
C9—C8—H8A | 119.8 | C40—C41—C46 | 120.8 (3) |
C4—C9—C8 | 118.8 (3) | C42—C41—C46 | 120.7 (3) |
C4—C9—C12 | 121.1 (3) | C43—C42—C41 | 121.8 (3) |
C8—C9—C12 | 120.0 (3) | C43—C42—H42 | 119.1 |
C5—C10—H10A | 109.5 | C41—C42—H42 | 119.1 |
C5—C10—H10B | 109.5 | C44—C43—C42 | 118.2 (3) |
H10A—C10—H10B | 109.5 | C44—C43—C47 | 120.8 (3) |
C5—C10—H10C | 109.5 | C42—C43—C47 | 121.0 (3) |
H10A—C10—H10C | 109.5 | C43—C44—C45 | 122.5 (3) |
H10B—C10—H10C | 109.5 | C43—C44—H44 | 118.8 |
C7—C11—H11A | 109.5 | C45—C44—H44 | 118.8 |
C7—C11—H11B | 109.5 | C44—C45—C40 | 118.5 (3) |
H11A—C11—H11B | 109.5 | C44—C45—C48 | 120.2 (3) |
C7—C11—H11C | 109.5 | C40—C45—C48 | 121.3 (3) |
H11A—C11—H11C | 109.5 | C41—C46—H46A | 109.5 |
H11B—C11—H11C | 109.5 | C41—C46—H46B | 109.5 |
C9—C12—H12A | 109.5 | H46A—C46—H46B | 109.5 |
C9—C12—H12B | 109.5 | C41—C46—H46C | 109.5 |
H12A—C12—H12B | 109.5 | H46A—C46—H46C | 109.5 |
C9—C12—H12C | 109.5 | H46B—C46—H46C | 109.5 |
H12A—C12—H12C | 109.5 | C43—C47—H47A | 109.5 |
H12B—C12—H12C | 109.5 | C43—C47—H47B | 109.5 |
N3—C13—C14 | 108.5 (3) | H47A—C47—H47B | 109.5 |
N3—C13—H13 | 125.7 | C43—C47—H47C | 109.5 |
C14—C13—H13 | 125.7 | H47A—C47—H47C | 109.5 |
C13—C14—C15 | 105.8 (2) | H47B—C47—H47C | 109.5 |
C13—C14—H14 | 127.1 | C45—C48—H48A | 109.5 |
C15—C14—H14 | 127.1 | C45—C48—H48B | 109.5 |
N4—C15—C14 | 109.3 (2) | H48A—C48—H48B | 109.5 |
N4—C15—C16 | 121.7 (2) | C45—C48—H48C | 109.5 |
C14—C15—C16 | 129.0 (2) | H48A—C48—H48C | 109.5 |
C17—C16—C21 | 120.0 (3) | H48B—C48—H48C | 109.5 |
C17—C16—C15 | 120.7 (3) | N5—B1—N3 | 109.1 (2) |
C21—C16—C15 | 119.3 (3) | N5—B1—N1 | 107.9 (2) |
C18—C17—C16 | 118.8 (3) | N3—B1—N1 | 108.7 (2) |
C18—C17—C22 | 119.3 (3) | N5—B1—H56 | 112.6 (15) |
C16—C17—C22 | 121.9 (3) | N3—B1—H56 | 109.1 (15) |
C17—C18—C19 | 122.5 (3) | N1—B1—H56 | 109.3 (15) |
C17—C18—H18 | 118.7 | C50—C49—H49A | 109.5 |
C19—C18—H18 | 118.7 | C50—C49—H49B | 109.5 |
C20—C19—C18 | 117.8 (3) | H49A—C49—H49B | 109.5 |
C20—C19—C23 | 120.6 (3) | C50—C49—H49C | 109.5 |
C18—C19—C23 | 121.6 (3) | H49A—C49—H49C | 109.5 |
C21—C20—C19 | 121.7 (3) | H49B—C49—H49C | 109.5 |
C21—C20—H20 | 119.2 | C55—C50—C51 | 117.5 (4) |
C19—C20—H20 | 119.2 | C55—C50—C49 | 121.6 (5) |
C20—C21—C16 | 119.0 (3) | C51—C50—C49 | 120.8 (5) |
C20—C21—C24 | 120.3 (3) | C50—C51—C52 | 121.1 (4) |
C16—C21—C24 | 120.6 (3) | C50—C51—H51 | 119.5 |
C17—C22—H22A | 109.5 | C52—C51—H51 | 119.5 |
C17—C22—H22B | 109.5 | C53—C52—C51 | 120.4 (4) |
H22A—C22—H22B | 109.5 | C53—C52—H52 | 119.8 |
C17—C22—H22C | 109.5 | C51—C52—H52 | 119.8 |
H22A—C22—H22C | 109.5 | C54—C53—C52 | 119.2 (5) |
H22B—C22—H22C | 109.5 | C54—C53—H53 | 120.4 |
C19—C23—H23A | 109.5 | C52—C53—H53 | 120.4 |
C19—C23—H23B | 109.5 | C53—C54—C55 | 120.3 (4) |
H23A—C23—H23B | 109.5 | C53—C54—H54 | 119.9 |
C19—C23—H23C | 109.5 | C55—C54—H54 | 119.9 |
H23A—C23—H23C | 109.5 | C50—C55—C54 | 121.5 (4) |
H23B—C23—H23C | 109.5 | C50—C55—H55 | 119.3 |
C21—C24—H24A | 109.5 | C54—C55—H55 | 119.3 |
C21—C24—H24B | 109.5 | ||
C3—N1—N2—C1 | −1.4 (3) | C15—C16—C17—C18 | 177.3 (2) |
B1—N1—N2—C1 | 174.6 (2) | C21—C16—C17—C22 | 176.4 (3) |
C3—N1—N2—Ti1 | 178.54 (18) | C15—C16—C17—C22 | −3.2 (4) |
B1—N1—N2—Ti1 | −5.5 (3) | C16—C17—C18—C19 | 0.0 (4) |
N7—Ti1—N2—C1 | 43.4 (3) | C22—C17—C18—C19 | −179.5 (3) |
N4—Ti1—N2—C1 | −136.5 (3) | C17—C18—C19—C20 | 2.9 (4) |
N6—Ti1—N2—C1 | 137.3 (3) | C17—C18—C19—C23 | −175.9 (3) |
Cl2—Ti1—N2—C1 | −42.5 (3) | C18—C19—C20—C21 | −2.7 (4) |
N7—Ti1—N2—N1 | −136.4 (2) | C23—C19—C20—C21 | 176.0 (3) |
N4—Ti1—N2—N1 | 43.63 (19) | C19—C20—C21—C16 | −0.2 (4) |
N6—Ti1—N2—N1 | −42.61 (19) | C19—C20—C21—C24 | 179.8 (3) |
Cl2—Ti1—N2—N1 | 137.60 (19) | C17—C16—C21—C20 | 3.1 (4) |
C13—N3—N4—C15 | 0.6 (3) | C15—C16—C21—C20 | −177.2 (2) |
B1—N3—N4—C15 | 176.1 (2) | C17—C16—C21—C24 | −176.8 (3) |
C13—N3—N4—Ti1 | 171.88 (17) | C15—C16—C21—C24 | 2.8 (4) |
B1—N3—N4—Ti1 | −12.6 (3) | N6—N5—C25—C26 | 0.3 (3) |
N2—Ti1—N4—C15 | 134.2 (3) | B1—N5—C25—C26 | −174.1 (2) |
N6—Ti1—N4—C15 | −143.9 (3) | N5—C25—C26—C27 | 0.2 (3) |
Cl2—Ti1—N4—C15 | 48.1 (3) | N5—N6—C27—C26 | 0.9 (3) |
Cl1—Ti1—N4—C15 | −52.1 (3) | Ti1—N6—C27—C26 | −167.46 (19) |
N2—Ti1—N4—N3 | −33.79 (18) | N5—N6—C27—C28 | −173.9 (2) |
N6—Ti1—N4—N3 | 48.11 (18) | Ti1—N6—C27—C28 | 17.7 (4) |
Cl2—Ti1—N4—N3 | −119.93 (17) | C25—C26—C27—N6 | −0.7 (3) |
Cl1—Ti1—N4—N3 | 139.93 (17) | C25—C26—C27—C28 | 174.0 (2) |
C25—N5—N6—C27 | −0.8 (3) | N6—C27—C28—C33 | −104.0 (3) |
B1—N5—N6—C27 | 174.0 (2) | C26—C27—C28—C33 | 82.0 (3) |
C25—N5—N6—Ti1 | 170.56 (16) | N6—C27—C28—C29 | 84.3 (3) |
B1—N5—N6—Ti1 | −14.6 (3) | C26—C27—C28—C29 | −89.7 (3) |
N7—Ti1—N6—C27 | −50.3 (3) | C33—C28—C29—C30 | 3.1 (4) |
N2—Ti1—N6—C27 | −140.3 (3) | C27—C28—C29—C30 | 174.9 (3) |
N4—Ti1—N6—C27 | 133.8 (3) | C33—C28—C29—C34 | −172.4 (3) |
Cl2—Ti1—N6—C27 | −139.3 (3) | C27—C28—C29—C34 | −0.6 (4) |
Cl1—Ti1—N6—C27 | 36.4 (2) | C28—C29—C30—C31 | −2.0 (4) |
N7—Ti1—N6—N5 | 142.07 (16) | C34—C29—C30—C31 | 173.5 (3) |
N2—Ti1—N6—N5 | 52.13 (16) | C29—C30—C31—C32 | 0.0 (4) |
N4—Ti1—N6—N5 | −33.83 (16) | C29—C30—C31—C35 | −178.3 (3) |
Cl2—Ti1—N6—N5 | 53.2 (4) | C30—C31—C32—C33 | 0.9 (4) |
Cl1—Ti1—N6—N5 | −131.15 (16) | C35—C31—C32—C33 | 179.3 (3) |
N2—Ti1—N7—C37 | 3.5 (3) | C31—C32—C33—C28 | 0.2 (4) |
N6—Ti1—N7—C37 | −78.1 (3) | C31—C32—C33—C36 | −176.5 (3) |
Cl2—Ti1—N7—C37 | 89.9 (3) | C29—C28—C33—C32 | −2.2 (4) |
Cl1—Ti1—N7—C37 | −170.2 (3) | C27—C28—C33—C32 | −173.8 (3) |
N2—Ti1—N7—N8 | −145.3 (2) | C29—C28—C33—C36 | 174.4 (3) |
N6—Ti1—N7—N8 | 133.1 (2) | C27—C28—C33—C36 | 2.9 (4) |
Cl2—Ti1—N7—N8 | −58.90 (19) | N8—N7—C37—C38 | −0.3 (4) |
Cl1—Ti1—N7—N8 | 40.93 (19) | Ti1—N7—C37—C38 | −152.5 (3) |
C37—N7—N8—C39 | −1.1 (3) | N7—C37—C38—C39 | 1.5 (4) |
Ti1—N7—N8—C39 | 156.6 (2) | N7—N8—C39—C38 | 2.0 (4) |
N1—N2—C1—C2 | 1.2 (3) | N7—N8—C39—C40 | −178.0 (3) |
Ti1—N2—C1—C2 | −178.7 (2) | C37—C38—C39—N8 | −2.0 (4) |
N2—C1—C2—C3 | −0.6 (4) | C37—C38—C39—C40 | 178.0 (3) |
N2—N1—C3—C2 | 1.0 (3) | N8—C39—C40—C41 | 94.3 (4) |
B1—N1—C3—C2 | −174.3 (3) | C38—C39—C40—C41 | −85.7 (5) |
N2—N1—C3—C4 | −178.0 (3) | N8—C39—C40—C45 | −86.1 (4) |
B1—N1—C3—C4 | 6.7 (5) | C38—C39—C40—C45 | 93.9 (4) |
C1—C2—C3—N1 | −0.2 (3) | C45—C40—C41—C42 | −0.9 (4) |
C1—C2—C3—C4 | 178.7 (3) | C39—C40—C41—C42 | 178.7 (3) |
N1—C3—C4—C9 | −104.6 (3) | C45—C40—C41—C46 | −178.4 (3) |
C2—C3—C4—C9 | 76.6 (4) | C39—C40—C41—C46 | 1.2 (4) |
N1—C3—C4—C5 | 77.5 (4) | C40—C41—C42—C43 | 0.4 (4) |
C2—C3—C4—C5 | −101.3 (4) | C46—C41—C42—C43 | 177.9 (3) |
C9—C4—C5—C6 | −1.0 (4) | C41—C42—C43—C44 | −0.3 (5) |
C3—C4—C5—C6 | 176.8 (3) | C41—C42—C43—C47 | −179.2 (3) |
C9—C4—C5—C10 | 177.1 (3) | C42—C43—C44—C45 | 0.7 (5) |
C3—C4—C5—C10 | −5.1 (4) | C47—C43—C44—C45 | 179.6 (3) |
C4—C5—C6—C7 | 0.2 (5) | C43—C44—C45—C40 | −1.2 (5) |
C10—C5—C6—C7 | −177.9 (3) | C43—C44—C45—C48 | 179.4 (3) |
C5—C6—C7—C8 | 0.0 (5) | C41—C40—C45—C44 | 1.3 (4) |
C5—C6—C7—C11 | 176.9 (3) | C39—C40—C45—C44 | −178.3 (3) |
C6—C7—C8—C9 | 0.4 (5) | C41—C40—C45—C48 | −179.3 (3) |
C11—C7—C8—C9 | −176.5 (3) | C39—C40—C45—C48 | 1.1 (4) |
C5—C4—C9—C8 | 1.5 (4) | C25—N5—B1—N3 | −118.6 (3) |
C3—C4—C9—C8 | −176.3 (3) | N6—N5—B1—N3 | 67.6 (3) |
C5—C4—C9—C12 | −176.2 (3) | C25—N5—B1—N1 | 123.4 (3) |
C3—C4—C9—C12 | 6.0 (4) | N6—N5—B1—N1 | −50.4 (3) |
C7—C8—C9—C4 | −1.2 (5) | C13—N3—B1—N5 | 124.6 (3) |
C7—C8—C9—C12 | 176.5 (3) | N4—N3—B1—N5 | −50.0 (3) |
N4—N3—C13—C14 | −0.5 (3) | C13—N3—B1—N1 | −117.9 (3) |
B1—N3—C13—C14 | −175.6 (3) | N4—N3—B1—N1 | 67.5 (3) |
N3—C13—C14—C15 | 0.2 (3) | C3—N1—B1—N5 | −122.4 (3) |
N3—N4—C15—C14 | −0.5 (3) | N2—N1—B1—N5 | 62.6 (3) |
Ti1—N4—C15—C14 | −169.4 (2) | C3—N1—B1—N3 | 119.3 (3) |
N3—N4—C15—C16 | −179.1 (2) | N2—N1—B1—N3 | −55.7 (3) |
Ti1—N4—C15—C16 | 12.0 (4) | C55—C50—C51—C52 | −0.3 (6) |
C13—C14—C15—N4 | 0.2 (3) | C49—C50—C51—C52 | 179.8 (4) |
C13—C14—C15—C16 | 178.6 (3) | C50—C51—C52—C53 | −0.6 (7) |
N4—C15—C16—C17 | −98.0 (3) | C51—C52—C53—C54 | 0.8 (7) |
C14—C15—C16—C17 | 83.7 (4) | C52—C53—C54—C55 | −0.2 (6) |
N4—C15—C16—C21 | 82.3 (3) | C51—C50—C55—C54 | 0.9 (6) |
C14—C15—C16—C21 | −96.0 (4) | C49—C50—C55—C54 | −179.2 (4) |
C21—C16—C17—C18 | −3.0 (4) | C53—C54—C55—C50 | −0.7 (6) |
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