Buy article online - an online subscription or single-article purchase is required to access this article.
Download citation
Download citation
link to html
In the title TiIII complex, [Ti(C36H40BN6)Cl2(C12H14N2)]·C7H8, the Ti atom is coordinated in a distorted octa­hedral geometry by three N atoms that are constrained to a facial arrangement by the TpMs* ligand [TpMs* = HB(3-mesityl­pyrazol­yl)2(5-mesitylpyrazol­yl)], by two mutually cis chloride ligands and by an N atom from a 5-mesitylpyrazole ligand.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806033903/bm2002sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806033903/bm2002Isup2.hkl
Contains datablock I

CCDC reference: 620671

Key indicators

  • Single-crystal synchrotron study
  • T = 100 K
  • Mean [sigma](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

Computing details top

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.

[Bis(3-mesitylpyrazol-1-yl)(5-mesitylpyrazol-1-yl)borohydrido]dichloro(5- mesitylpyrazole)titanium(III) toluene solvate top
Crystal data top
[Ti(C36H40BN6)Cl2(C12H14N2)]·C7H8F(000) = 2036
Mr = 964.74Dx = 1.217 Mg m3
Monoclinic, P21/cSynchrotron radiation, λ = 0.5500 Å
Hall symbol: -P 2ybcCell parameters from 1024 reflections
a = 13.137 (7) Åθ = 1.6–19.1°
b = 17.277 (10) ŵ = 0.17 mm1
c = 24.824 (11) ÅT = 100 K
β = 110.82 (3)°Rod, colourless
V = 5266 (5) Å30.10 × 0.02 × 0.02 mm
Z = 4
Data collection top
Huber
diffractometer
9087 independent reflections
Radiation source: Advanced Photon Source beamline 15ID6036 reflections with I > 2σ(I)
Detector resolution: 8.33 pixels mm-1Rint = 0.159
φ scansθmax = 19.1°, θmin = 1.6°
Absorption correction: multi-scan
(SADABS; Bruker, 2002)
h = 1515
Tmin = 0.984, Tmax = 0.997k = 2020
50912 measured reflectionsl = 2929
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.052Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.130H 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 parametersΔρmax = 0.52 e Å3
0 restraintsΔρmin = 0.47 e Å3
Special details top

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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Ti10.20396 (4)0.55852 (3)0.83044 (2)0.02089 (14)
Cl10.07797 (5)0.45942 (4)0.78838 (3)0.02537 (18)
Cl20.30925 (6)0.55097 (5)0.77305 (3)0.03341 (19)
N10.28180 (17)0.71291 (13)0.89689 (9)0.0212 (5)
N20.31785 (18)0.64734 (14)0.87909 (10)0.0242 (5)
N30.10784 (17)0.72353 (13)0.81073 (9)0.0200 (5)
N40.10593 (17)0.65594 (13)0.78153 (9)0.0216 (5)
N50.10670 (17)0.66122 (13)0.90143 (9)0.0201 (5)
N60.12839 (17)0.58407 (13)0.89539 (9)0.0190 (5)
N70.30823 (18)0.46937 (13)0.88176 (9)0.0231 (5)
N80.3142 (2)0.40104 (14)0.85592 (11)0.0312 (6)
H80.26220.38480.82450.037*
C10.4270 (2)0.65320 (18)0.89774 (13)0.0302 (7)
H10.47400.61580.89080.036*
C20.4618 (2)0.72114 (19)0.92836 (13)0.0331 (7)
H20.53460.73860.94620.040*
C30.3670 (2)0.75840 (18)0.92733 (12)0.0273 (7)
C40.3540 (2)0.83276 (18)0.95405 (13)0.0320 (7)
C50.3328 (2)0.8317 (2)1.00612 (13)0.0374 (8)
C60.3265 (3)0.9027 (2)1.03162 (15)0.0442 (9)
H60.31260.90331.06660.053*
C70.3399 (3)0.9716 (2)1.00753 (15)0.0445 (9)
C80.3600 (3)0.9723 (2)0.95705 (16)0.0464 (9)
H8A0.36961.02020.94070.056*
C90.3664 (2)0.9018 (2)0.92897 (14)0.0381 (8)
C100.3139 (3)0.7580 (2)1.03289 (14)0.0496 (9)
H10A0.33780.76451.07480.074*
H10B0.35540.71611.02380.074*
H10C0.23620.74531.01760.074*
C110.3268 (4)1.0487 (2)1.0350 (2)0.0680 (13)
H11A0.24961.06311.02140.102*
H11B0.36821.08911.02400.102*
H11C0.35421.04331.07700.102*
C120.3819 (3)0.9032 (2)0.87250 (18)0.0555 (10)
H12A0.43810.86560.87300.083*
H12B0.40460.95510.86550.083*
H12C0.31330.88970.84180.083*
C130.0562 (2)0.77983 (17)0.77365 (12)0.0249 (6)
H130.04640.83160.78370.030*
C140.0199 (2)0.74978 (18)0.71877 (12)0.0285 (7)
H140.01900.77630.68400.034*
C150.0522 (2)0.67204 (17)0.72469 (11)0.0236 (6)
C160.0326 (2)0.61187 (17)0.67957 (11)0.0237 (6)
C170.1007 (2)0.60552 (17)0.64772 (11)0.0237 (6)
C180.0823 (2)0.54633 (18)0.60761 (12)0.0293 (7)
H180.12880.54200.58590.035*
C190.0019 (2)0.49290 (19)0.59791 (12)0.0323 (7)
C200.0721 (2)0.50231 (19)0.62824 (12)0.0308 (7)
H200.13180.46790.62100.037*
C210.0569 (2)0.56073 (18)0.66877 (12)0.0275 (7)
C220.1938 (2)0.66195 (18)0.65538 (13)0.0307 (7)
H22A0.26180.63310.66340.046*
H22B0.20070.69680.68760.046*
H22C0.17870.69230.62000.046*
C230.0159 (3)0.4255 (2)0.55676 (14)0.0442 (9)
H23A0.01270.43980.52670.066*
H23B0.09340.41280.53900.066*
H23C0.02390.38050.57800.066*
C240.1345 (2)0.5695 (2)0.70065 (14)0.0366 (8)
H24A0.18940.52830.68880.055*
H24B0.17050.62000.69170.055*
H24C0.09410.56570.74220.055*
C250.0466 (2)0.66753 (17)0.93503 (11)0.0248 (6)
H250.02090.71460.94550.030*
C260.0283 (2)0.59484 (18)0.95184 (12)0.0271 (7)
H260.01200.58170.97560.033*
C270.0810 (2)0.54436 (16)0.92681 (11)0.0213 (6)
C280.0927 (2)0.45883 (16)0.93729 (11)0.0211 (6)
C290.1850 (2)0.43164 (17)0.98307 (12)0.0255 (6)
C300.1923 (3)0.35288 (19)0.99620 (14)0.0336 (7)
H300.25530.33431.02610.040*
C310.1110 (3)0.30070 (18)0.96715 (14)0.0343 (8)
C320.0194 (3)0.32994 (18)0.92340 (13)0.0335 (7)
H320.03750.29520.90350.040*
C330.0080 (2)0.40736 (18)0.90778 (12)0.0262 (6)
C340.2700 (2)0.4872 (2)1.02005 (13)0.0356 (8)
H34A0.24670.50771.05060.053*
H34B0.27900.53000.99620.053*
H34C0.33950.45991.03730.053*
C350.1183 (4)0.2156 (2)0.98282 (18)0.0551 (10)
H35A0.14270.18620.95580.083*
H35B0.04660.19690.98060.083*
H35C0.17050.20861.02210.083*
C360.0966 (2)0.4357 (2)0.86216 (13)0.0392 (8)
H36A0.12790.39430.83420.059*
H36B0.08080.48060.84230.059*
H36C0.14860.45050.88050.059*
C370.4029 (3)0.46959 (19)0.92790 (13)0.0360 (8)
H370.42460.51030.95540.043*
C380.4640 (3)0.4036 (2)0.93021 (15)0.0438 (9)
H380.53200.39050.95880.053*
C390.4047 (2)0.36050 (18)0.88169 (13)0.0322 (7)
C400.4270 (2)0.28560 (18)0.85856 (13)0.0305 (7)
C410.4883 (2)0.28472 (19)0.82295 (13)0.0348 (7)
C420.5100 (2)0.2134 (2)0.80272 (14)0.0386 (8)
H420.55220.21210.77860.046*
C430.4714 (2)0.1439 (2)0.81703 (14)0.0353 (8)
C440.4115 (2)0.14697 (19)0.85196 (14)0.0360 (8)
H440.38560.10000.86230.043*
C450.3868 (2)0.21634 (19)0.87305 (14)0.0355 (8)
C460.5342 (3)0.3587 (2)0.80846 (18)0.0530 (10)
H46A0.47520.39630.79240.080*
H46B0.56840.34780.78010.080*
H46C0.58860.38000.84350.080*
C470.4971 (3)0.0672 (2)0.79531 (18)0.0517 (10)
H47A0.56070.04390.82470.078*
H47B0.51270.07560.76000.078*
H47C0.43450.03240.78720.078*
C480.3191 (3)0.2163 (2)0.91114 (17)0.0515 (10)
H48A0.30080.16290.91740.077*
H48B0.25200.24570.89240.077*
H48C0.36060.24020.94830.077*
B10.1559 (2)0.72672 (19)0.87682 (13)0.0211 (7)
H560.141 (2)0.7828 (18)0.8909 (12)0.024 (7)*
C490.7506 (5)0.6253 (3)0.8298 (2)0.0956 (18)
H49A0.76350.60580.79580.143*
H49B0.68250.60360.83100.143*
H49C0.81120.61000.86460.143*
C500.7425 (3)0.7121 (2)0.82696 (15)0.0516 (10)
C510.6650 (3)0.7503 (3)0.84229 (17)0.0648 (12)
H510.61600.72140.85480.078*
C520.6574 (4)0.8300 (4)0.8399 (2)0.0804 (15)
H520.60290.85530.85030.097*
C530.7278 (4)0.8728 (3)0.82251 (19)0.0684 (13)
H530.72320.92770.82130.082*
C540.8043 (3)0.8360 (3)0.80706 (17)0.0615 (12)
H540.85340.86510.79480.074*
C550.8111 (3)0.7559 (3)0.80902 (17)0.0584 (11)
H550.86470.73090.79760.070*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Ti10.0187 (2)0.0281 (3)0.0154 (2)0.0040 (2)0.0055 (2)0.0007 (2)
Cl10.0241 (3)0.0291 (4)0.0195 (3)0.0013 (3)0.0035 (3)0.0039 (3)
Cl20.0353 (4)0.0430 (5)0.0273 (4)0.0103 (3)0.0178 (3)0.0033 (3)
N10.0206 (11)0.0229 (13)0.0196 (11)0.0070 (10)0.0064 (10)0.0001 (10)
N20.0232 (12)0.0250 (13)0.0240 (12)0.0067 (10)0.0080 (10)0.0014 (10)
N30.0190 (11)0.0234 (13)0.0183 (11)0.0057 (9)0.0076 (10)0.0035 (10)
N40.0216 (11)0.0288 (14)0.0150 (11)0.0044 (10)0.0071 (10)0.0032 (10)
N50.0200 (11)0.0228 (13)0.0168 (11)0.0064 (9)0.0057 (10)0.0008 (9)
N60.0179 (11)0.0212 (12)0.0160 (11)0.0034 (9)0.0035 (9)0.0015 (9)
N70.0251 (12)0.0207 (13)0.0212 (11)0.0020 (10)0.0054 (10)0.0022 (10)
N80.0298 (13)0.0269 (14)0.0332 (14)0.0025 (11)0.0068 (12)0.0078 (11)
C10.0209 (15)0.0344 (18)0.0351 (17)0.0081 (13)0.0099 (13)0.0002 (14)
C20.0192 (14)0.0383 (19)0.0373 (17)0.0034 (13)0.0045 (13)0.0075 (15)
C30.0210 (14)0.0325 (17)0.0252 (15)0.0049 (13)0.0043 (12)0.0005 (13)
C40.0185 (14)0.0337 (18)0.0344 (17)0.0043 (13)0.0023 (13)0.0087 (14)
C50.0238 (15)0.049 (2)0.0314 (17)0.0119 (14)0.0001 (14)0.0130 (15)
C60.0331 (18)0.054 (2)0.0386 (18)0.0103 (16)0.0037 (16)0.0120 (18)
C70.0290 (17)0.050 (2)0.042 (2)0.0036 (16)0.0032 (16)0.0117 (17)
C80.0329 (18)0.042 (2)0.055 (2)0.0010 (15)0.0041 (17)0.0018 (18)
C90.0251 (16)0.041 (2)0.0432 (19)0.0009 (14)0.0055 (15)0.0070 (16)
C100.060 (2)0.059 (3)0.0296 (17)0.0207 (19)0.0162 (17)0.0041 (17)
C110.070 (3)0.050 (3)0.072 (3)0.010 (2)0.011 (2)0.025 (2)
C120.057 (2)0.039 (2)0.067 (3)0.0081 (18)0.018 (2)0.0061 (19)
C130.0253 (14)0.0263 (16)0.0243 (15)0.0075 (12)0.0104 (13)0.0085 (12)
C140.0283 (15)0.0369 (18)0.0197 (14)0.0101 (13)0.0078 (13)0.0104 (13)
C150.0176 (13)0.0340 (17)0.0172 (13)0.0044 (12)0.0040 (11)0.0065 (12)
C160.0204 (14)0.0319 (17)0.0148 (13)0.0043 (12)0.0014 (12)0.0076 (12)
C170.0241 (14)0.0308 (17)0.0148 (13)0.0035 (12)0.0051 (12)0.0052 (12)
C180.0318 (16)0.0399 (19)0.0175 (13)0.0037 (14)0.0103 (13)0.0041 (13)
C190.0346 (17)0.0374 (19)0.0165 (14)0.0010 (14)0.0011 (13)0.0031 (13)
C200.0205 (15)0.0413 (19)0.0219 (15)0.0023 (13)0.0031 (13)0.0036 (13)
C210.0190 (14)0.0372 (18)0.0212 (14)0.0036 (13)0.0011 (12)0.0097 (13)
C220.0325 (16)0.0357 (18)0.0272 (15)0.0019 (14)0.0146 (14)0.0002 (13)
C230.056 (2)0.044 (2)0.0265 (16)0.0066 (17)0.0075 (16)0.0046 (15)
C240.0214 (15)0.055 (2)0.0333 (16)0.0023 (14)0.0101 (14)0.0086 (15)
C250.0245 (14)0.0306 (17)0.0210 (14)0.0076 (12)0.0105 (13)0.0003 (12)
C260.0314 (16)0.0350 (18)0.0209 (14)0.0038 (13)0.0165 (13)0.0018 (13)
C270.0191 (13)0.0293 (16)0.0129 (12)0.0028 (12)0.0025 (11)0.0028 (11)
C280.0241 (14)0.0258 (16)0.0172 (13)0.0028 (12)0.0119 (12)0.0016 (11)
C290.0243 (14)0.0316 (17)0.0235 (14)0.0034 (12)0.0120 (13)0.0032 (12)
C300.0392 (17)0.0347 (19)0.0331 (16)0.0150 (15)0.0205 (15)0.0109 (14)
C310.052 (2)0.0275 (17)0.0383 (18)0.0046 (15)0.0350 (17)0.0004 (14)
C320.0430 (18)0.0338 (19)0.0309 (16)0.0127 (15)0.0221 (15)0.0122 (14)
C330.0293 (15)0.0333 (17)0.0204 (14)0.0033 (13)0.0143 (13)0.0059 (13)
C340.0272 (16)0.045 (2)0.0297 (16)0.0032 (14)0.0047 (14)0.0044 (14)
C350.085 (3)0.031 (2)0.073 (3)0.0065 (19)0.057 (2)0.0028 (18)
C360.0280 (16)0.059 (2)0.0275 (16)0.0080 (16)0.0059 (14)0.0066 (16)
C370.0381 (18)0.0329 (18)0.0302 (16)0.0037 (14)0.0037 (15)0.0050 (14)
C380.0324 (18)0.035 (2)0.0430 (19)0.0097 (15)0.0118 (16)0.0059 (16)
C390.0264 (16)0.0326 (18)0.0320 (17)0.0011 (13)0.0035 (14)0.0025 (14)
C400.0231 (15)0.0330 (18)0.0323 (16)0.0043 (13)0.0059 (13)0.0051 (14)
C410.0266 (16)0.0377 (19)0.0347 (17)0.0053 (14)0.0044 (14)0.0018 (14)
C420.0263 (16)0.055 (2)0.0342 (17)0.0072 (15)0.0101 (14)0.0032 (16)
C430.0277 (16)0.040 (2)0.0376 (18)0.0013 (14)0.0110 (15)0.0088 (15)
C440.0291 (16)0.0313 (18)0.0465 (19)0.0030 (14)0.0122 (15)0.0081 (15)
C450.0273 (16)0.039 (2)0.0405 (18)0.0001 (14)0.0123 (14)0.0097 (15)
C460.057 (2)0.051 (2)0.059 (2)0.0005 (19)0.029 (2)0.0061 (19)
C470.048 (2)0.046 (2)0.068 (3)0.0003 (17)0.028 (2)0.0147 (19)
C480.058 (2)0.044 (2)0.064 (2)0.0066 (18)0.036 (2)0.0166 (19)
B10.0193 (15)0.0263 (18)0.0179 (15)0.0055 (13)0.0070 (13)0.0006 (13)
C490.103 (4)0.072 (4)0.076 (3)0.007 (3)0.012 (3)0.000 (3)
C500.047 (2)0.061 (3)0.0329 (19)0.0022 (19)0.0027 (18)0.0093 (18)
C510.059 (3)0.102 (4)0.042 (2)0.021 (3)0.028 (2)0.007 (2)
C520.059 (3)0.099 (4)0.085 (3)0.001 (3)0.027 (3)0.039 (3)
C530.069 (3)0.057 (3)0.061 (3)0.000 (2)0.001 (2)0.005 (2)
C540.049 (2)0.087 (4)0.047 (2)0.010 (2)0.015 (2)0.018 (2)
C550.039 (2)0.086 (4)0.051 (2)0.010 (2)0.0164 (19)0.007 (2)
Geometric parameters (Å, º) top
Ti1—N22.183 (3)C24—H24A0.9800
Ti1—N42.203 (2)C24—H24B0.9800
Ti1—N62.218 (2)C24—H24C0.9800
Ti1—N72.152 (2)C25—C261.371 (4)
Ti1—Cl12.3523 (13)C25—H250.9500
Ti1—Cl22.3153 (12)C26—C271.390 (4)
N1—C31.357 (4)C26—H260.9500
N1—N21.361 (3)C27—C281.499 (4)
N1—B11.567 (4)C28—C331.410 (4)
N2—C11.346 (4)C28—C291.415 (4)
N3—C131.345 (3)C29—C301.395 (4)
N3—N41.370 (3)C29—C341.511 (4)
N3—B11.535 (4)C30—C311.388 (5)
N4—C151.363 (3)C30—H300.9500
N5—C251.342 (4)C31—C321.398 (5)
N5—N61.382 (3)C31—C351.516 (5)
N5—B11.534 (4)C32—C331.386 (5)
N6—C271.346 (4)C32—H320.9500
N7—C371.359 (4)C33—C361.518 (4)
N7—N81.359 (3)C34—H34A0.9800
N8—C391.331 (4)C34—H34B0.9800
N8—H80.8800C34—H34C0.9800
C1—C21.384 (4)C35—H35A0.9800
C1—H10.9500C35—H35B0.9800
C2—C31.393 (4)C35—H35C0.9800
C2—H20.9500C36—H36A0.9800
C3—C41.483 (4)C36—H36B0.9800
C4—C91.381 (5)C36—H36C0.9800
C4—C51.416 (5)C37—C381.383 (5)
C5—C61.396 (5)C37—H370.9500
C5—C101.498 (5)C38—C391.395 (4)
C6—C71.371 (5)C38—H380.9500
C6—H60.9500C39—C401.486 (4)
C7—C81.369 (5)C40—C411.391 (4)
C7—C111.534 (5)C40—C451.406 (5)
C8—C91.421 (5)C41—C421.398 (5)
C8—H8A0.9500C41—C461.510 (5)
C9—C121.487 (5)C42—C431.397 (5)
C10—H10A0.9800C42—H420.9500
C10—H10B0.9800C43—C441.364 (5)
C10—H10C0.9800C43—C471.514 (5)
C11—H11A0.9800C44—C451.392 (5)
C11—H11B0.9800C44—H440.9500
C11—H11C0.9800C45—C481.511 (5)
C12—H12A0.9800C46—H46A0.9800
C12—H12B0.9800C46—H46B0.9800
C12—H12C0.9800C46—H46C0.9800
C13—C141.375 (4)C47—H47A0.9800
C13—H130.9500C47—H47B0.9800
C14—C151.400 (4)C47—H47C0.9800
C14—H140.9500C48—H48A0.9800
C15—C161.482 (4)C48—H48B0.9800
C16—C171.393 (4)C48—H48C0.9800
C16—C211.418 (4)B1—H561.07 (3)
C17—C181.387 (4)C49—C501.503 (7)
C17—C221.522 (4)C49—H49A0.9800
C18—C191.394 (4)C49—H49B0.9800
C18—H180.9500C49—H49C0.9800
C19—C201.392 (4)C50—C551.367 (6)
C19—C231.516 (5)C50—C511.376 (6)
C20—C211.389 (4)C51—C521.381 (7)
C20—H200.9500C51—H510.9500
C21—C241.504 (4)C52—C531.368 (7)
C22—H22A0.9800C52—H520.9500
C22—H22B0.9800C53—C541.355 (7)
C22—H22C0.9800C53—H530.9500
C23—H23A0.9800C54—C551.386 (7)
C23—H23B0.9800C54—H540.9500
C23—H23C0.9800C55—H550.9500
N2—Ti1—N485.37 (10)H24A—C24—H24B109.5
N2—Ti1—N681.59 (9)C21—C24—H24C109.5
N2—Ti1—N790.50 (10)H24A—C24—H24C109.5
N2—Ti1—Cl1173.14 (7)H24B—C24—H24C109.5
N2—Ti1—Cl286.45 (7)N5—C25—C26108.7 (2)
N4—Ti1—N685.62 (8)N5—C25—H25125.7
N4—Ti1—N7175.87 (9)C26—C25—H25125.7
N4—Ti1—Cl197.48 (8)C25—C26—C27105.7 (3)
N4—Ti1—Cl293.66 (7)C25—C26—H26127.2
N6—Ti1—N793.86 (9)C27—C26—H26127.2
N6—Ti1—Cl192.37 (7)N6—C27—C26110.2 (3)
N6—Ti1—Cl2168.05 (6)N6—C27—C28124.3 (2)
N7—Ti1—Cl186.63 (8)C26—C27—C28125.3 (2)
N7—Ti1—Cl286.00 (7)C33—C28—C29120.1 (3)
Cl1—Ti1—Cl299.55 (4)C33—C28—C27121.2 (2)
C3—N1—N2110.5 (2)C29—C28—C27118.2 (2)
C3—N1—B1131.1 (2)C30—C29—C28118.7 (3)
N2—N1—B1118.3 (2)C30—C29—C34120.2 (3)
C1—N2—N1106.1 (2)C28—C29—C34121.0 (3)
C1—N2—Ti1132.9 (2)C31—C30—C29122.4 (3)
N1—N2—Ti1121.04 (16)C31—C30—H30118.8
C13—N3—N4110.1 (2)C29—C30—H30118.8
C13—N3—B1128.4 (2)C30—C31—C32117.4 (3)
N4—N3—B1121.3 (2)C30—C31—C35122.0 (3)
C15—N4—N3106.2 (2)C32—C31—C35120.6 (3)
C15—N4—Ti1135.45 (19)C33—C32—C31123.0 (3)
N3—N4—Ti1117.54 (15)C33—C32—H32118.5
C25—N5—N6109.6 (2)C31—C32—H32118.5
C25—N5—B1127.8 (2)C32—C33—C28118.4 (3)
N6—N5—B1122.4 (2)C32—C33—C36120.0 (3)
C27—N6—N5105.8 (2)C28—C33—C36121.5 (3)
C27—N6—Ti1137.61 (19)C29—C34—H34A109.5
N5—N6—Ti1115.70 (16)C29—C34—H34B109.5
C37—N7—N8102.2 (2)H34A—C34—H34B109.5
C37—N7—Ti1134.1 (2)C29—C34—H34C109.5
N8—N7—Ti1118.28 (17)H34A—C34—H34C109.5
C39—N8—N7115.0 (2)H34B—C34—H34C109.5
C39—N8—H8122.5C31—C35—H35A109.5
N7—N8—H8122.5C31—C35—H35B109.5
N2—C1—C2110.8 (3)H35A—C35—H35B109.5
N2—C1—H1124.6C31—C35—H35C109.5
C2—C1—H1124.6H35A—C35—H35C109.5
C1—C2—C3105.3 (3)H35B—C35—H35C109.5
C1—C2—H2127.3C33—C36—H36A109.5
C3—C2—H2127.3C33—C36—H36B109.5
N1—C3—C2107.3 (3)H36A—C36—H36B109.5
N1—C3—C4123.2 (2)C33—C36—H36C109.5
C2—C3—C4129.5 (3)H36A—C36—H36C109.5
C9—C4—C5121.0 (3)H36B—C36—H36C109.5
C9—C4—C3119.7 (3)N7—C37—C38112.1 (3)
C5—C4—C3119.2 (3)N7—C37—H37123.9
C6—C5—C4117.7 (3)C38—C37—H37123.9
C6—C5—C10120.0 (3)C37—C38—C39105.5 (3)
C4—C5—C10122.2 (3)C37—C38—H38127.3
C7—C6—C5121.8 (4)C39—C38—H38127.3
C7—C6—H6119.1N8—C39—C38105.2 (3)
C5—C6—H6119.1N8—C39—C40122.5 (3)
C8—C7—C6120.2 (3)C38—C39—C40132.3 (3)
C8—C7—C11119.2 (4)C41—C40—C45120.6 (3)
C6—C7—C11120.6 (4)C41—C40—C39119.5 (3)
C7—C8—C9120.4 (4)C45—C40—C39119.9 (3)
C7—C8—H8A119.8C40—C41—C42118.4 (3)
C9—C8—H8A119.8C40—C41—C46120.8 (3)
C4—C9—C8118.8 (3)C42—C41—C46120.7 (3)
C4—C9—C12121.1 (3)C43—C42—C41121.8 (3)
C8—C9—C12120.0 (3)C43—C42—H42119.1
C5—C10—H10A109.5C41—C42—H42119.1
C5—C10—H10B109.5C44—C43—C42118.2 (3)
H10A—C10—H10B109.5C44—C43—C47120.8 (3)
C5—C10—H10C109.5C42—C43—C47121.0 (3)
H10A—C10—H10C109.5C43—C44—C45122.5 (3)
H10B—C10—H10C109.5C43—C44—H44118.8
C7—C11—H11A109.5C45—C44—H44118.8
C7—C11—H11B109.5C44—C45—C40118.5 (3)
H11A—C11—H11B109.5C44—C45—C48120.2 (3)
C7—C11—H11C109.5C40—C45—C48121.3 (3)
H11A—C11—H11C109.5C41—C46—H46A109.5
H11B—C11—H11C109.5C41—C46—H46B109.5
C9—C12—H12A109.5H46A—C46—H46B109.5
C9—C12—H12B109.5C41—C46—H46C109.5
H12A—C12—H12B109.5H46A—C46—H46C109.5
C9—C12—H12C109.5H46B—C46—H46C109.5
H12A—C12—H12C109.5C43—C47—H47A109.5
H12B—C12—H12C109.5C43—C47—H47B109.5
N3—C13—C14108.5 (3)H47A—C47—H47B109.5
N3—C13—H13125.7C43—C47—H47C109.5
C14—C13—H13125.7H47A—C47—H47C109.5
C13—C14—C15105.8 (2)H47B—C47—H47C109.5
C13—C14—H14127.1C45—C48—H48A109.5
C15—C14—H14127.1C45—C48—H48B109.5
N4—C15—C14109.3 (2)H48A—C48—H48B109.5
N4—C15—C16121.7 (2)C45—C48—H48C109.5
C14—C15—C16129.0 (2)H48A—C48—H48C109.5
C17—C16—C21120.0 (3)H48B—C48—H48C109.5
C17—C16—C15120.7 (3)N5—B1—N3109.1 (2)
C21—C16—C15119.3 (3)N5—B1—N1107.9 (2)
C18—C17—C16118.8 (3)N3—B1—N1108.7 (2)
C18—C17—C22119.3 (3)N5—B1—H56112.6 (15)
C16—C17—C22121.9 (3)N3—B1—H56109.1 (15)
C17—C18—C19122.5 (3)N1—B1—H56109.3 (15)
C17—C18—H18118.7C50—C49—H49A109.5
C19—C18—H18118.7C50—C49—H49B109.5
C20—C19—C18117.8 (3)H49A—C49—H49B109.5
C20—C19—C23120.6 (3)C50—C49—H49C109.5
C18—C19—C23121.6 (3)H49A—C49—H49C109.5
C21—C20—C19121.7 (3)H49B—C49—H49C109.5
C21—C20—H20119.2C55—C50—C51117.5 (4)
C19—C20—H20119.2C55—C50—C49121.6 (5)
C20—C21—C16119.0 (3)C51—C50—C49120.8 (5)
C20—C21—C24120.3 (3)C50—C51—C52121.1 (4)
C16—C21—C24120.6 (3)C50—C51—H51119.5
C17—C22—H22A109.5C52—C51—H51119.5
C17—C22—H22B109.5C53—C52—C51120.4 (4)
H22A—C22—H22B109.5C53—C52—H52119.8
C17—C22—H22C109.5C51—C52—H52119.8
H22A—C22—H22C109.5C54—C53—C52119.2 (5)
H22B—C22—H22C109.5C54—C53—H53120.4
C19—C23—H23A109.5C52—C53—H53120.4
C19—C23—H23B109.5C53—C54—C55120.3 (4)
H23A—C23—H23B109.5C53—C54—H54119.9
C19—C23—H23C109.5C55—C54—H54119.9
H23A—C23—H23C109.5C50—C55—C54121.5 (4)
H23B—C23—H23C109.5C50—C55—H55119.3
C21—C24—H24A109.5C54—C55—H55119.3
C21—C24—H24B109.5
C3—N1—N2—C11.4 (3)C15—C16—C17—C18177.3 (2)
B1—N1—N2—C1174.6 (2)C21—C16—C17—C22176.4 (3)
C3—N1—N2—Ti1178.54 (18)C15—C16—C17—C223.2 (4)
B1—N1—N2—Ti15.5 (3)C16—C17—C18—C190.0 (4)
N7—Ti1—N2—C143.4 (3)C22—C17—C18—C19179.5 (3)
N4—Ti1—N2—C1136.5 (3)C17—C18—C19—C202.9 (4)
N6—Ti1—N2—C1137.3 (3)C17—C18—C19—C23175.9 (3)
Cl2—Ti1—N2—C142.5 (3)C18—C19—C20—C212.7 (4)
N7—Ti1—N2—N1136.4 (2)C23—C19—C20—C21176.0 (3)
N4—Ti1—N2—N143.63 (19)C19—C20—C21—C160.2 (4)
N6—Ti1—N2—N142.61 (19)C19—C20—C21—C24179.8 (3)
Cl2—Ti1—N2—N1137.60 (19)C17—C16—C21—C203.1 (4)
C13—N3—N4—C150.6 (3)C15—C16—C21—C20177.2 (2)
B1—N3—N4—C15176.1 (2)C17—C16—C21—C24176.8 (3)
C13—N3—N4—Ti1171.88 (17)C15—C16—C21—C242.8 (4)
B1—N3—N4—Ti112.6 (3)N6—N5—C25—C260.3 (3)
N2—Ti1—N4—C15134.2 (3)B1—N5—C25—C26174.1 (2)
N6—Ti1—N4—C15143.9 (3)N5—C25—C26—C270.2 (3)
Cl2—Ti1—N4—C1548.1 (3)N5—N6—C27—C260.9 (3)
Cl1—Ti1—N4—C1552.1 (3)Ti1—N6—C27—C26167.46 (19)
N2—Ti1—N4—N333.79 (18)N5—N6—C27—C28173.9 (2)
N6—Ti1—N4—N348.11 (18)Ti1—N6—C27—C2817.7 (4)
Cl2—Ti1—N4—N3119.93 (17)C25—C26—C27—N60.7 (3)
Cl1—Ti1—N4—N3139.93 (17)C25—C26—C27—C28174.0 (2)
C25—N5—N6—C270.8 (3)N6—C27—C28—C33104.0 (3)
B1—N5—N6—C27174.0 (2)C26—C27—C28—C3382.0 (3)
C25—N5—N6—Ti1170.56 (16)N6—C27—C28—C2984.3 (3)
B1—N5—N6—Ti114.6 (3)C26—C27—C28—C2989.7 (3)
N7—Ti1—N6—C2750.3 (3)C33—C28—C29—C303.1 (4)
N2—Ti1—N6—C27140.3 (3)C27—C28—C29—C30174.9 (3)
N4—Ti1—N6—C27133.8 (3)C33—C28—C29—C34172.4 (3)
Cl2—Ti1—N6—C27139.3 (3)C27—C28—C29—C340.6 (4)
Cl1—Ti1—N6—C2736.4 (2)C28—C29—C30—C312.0 (4)
N7—Ti1—N6—N5142.07 (16)C34—C29—C30—C31173.5 (3)
N2—Ti1—N6—N552.13 (16)C29—C30—C31—C320.0 (4)
N4—Ti1—N6—N533.83 (16)C29—C30—C31—C35178.3 (3)
Cl2—Ti1—N6—N553.2 (4)C30—C31—C32—C330.9 (4)
Cl1—Ti1—N6—N5131.15 (16)C35—C31—C32—C33179.3 (3)
N2—Ti1—N7—C373.5 (3)C31—C32—C33—C280.2 (4)
N6—Ti1—N7—C3778.1 (3)C31—C32—C33—C36176.5 (3)
Cl2—Ti1—N7—C3789.9 (3)C29—C28—C33—C322.2 (4)
Cl1—Ti1—N7—C37170.2 (3)C27—C28—C33—C32173.8 (3)
N2—Ti1—N7—N8145.3 (2)C29—C28—C33—C36174.4 (3)
N6—Ti1—N7—N8133.1 (2)C27—C28—C33—C362.9 (4)
Cl2—Ti1—N7—N858.90 (19)N8—N7—C37—C380.3 (4)
Cl1—Ti1—N7—N840.93 (19)Ti1—N7—C37—C38152.5 (3)
C37—N7—N8—C391.1 (3)N7—C37—C38—C391.5 (4)
Ti1—N7—N8—C39156.6 (2)N7—N8—C39—C382.0 (4)
N1—N2—C1—C21.2 (3)N7—N8—C39—C40178.0 (3)
Ti1—N2—C1—C2178.7 (2)C37—C38—C39—N82.0 (4)
N2—C1—C2—C30.6 (4)C37—C38—C39—C40178.0 (3)
N2—N1—C3—C21.0 (3)N8—C39—C40—C4194.3 (4)
B1—N1—C3—C2174.3 (3)C38—C39—C40—C4185.7 (5)
N2—N1—C3—C4178.0 (3)N8—C39—C40—C4586.1 (4)
B1—N1—C3—C46.7 (5)C38—C39—C40—C4593.9 (4)
C1—C2—C3—N10.2 (3)C45—C40—C41—C420.9 (4)
C1—C2—C3—C4178.7 (3)C39—C40—C41—C42178.7 (3)
N1—C3—C4—C9104.6 (3)C45—C40—C41—C46178.4 (3)
C2—C3—C4—C976.6 (4)C39—C40—C41—C461.2 (4)
N1—C3—C4—C577.5 (4)C40—C41—C42—C430.4 (4)
C2—C3—C4—C5101.3 (4)C46—C41—C42—C43177.9 (3)
C9—C4—C5—C61.0 (4)C41—C42—C43—C440.3 (5)
C3—C4—C5—C6176.8 (3)C41—C42—C43—C47179.2 (3)
C9—C4—C5—C10177.1 (3)C42—C43—C44—C450.7 (5)
C3—C4—C5—C105.1 (4)C47—C43—C44—C45179.6 (3)
C4—C5—C6—C70.2 (5)C43—C44—C45—C401.2 (5)
C10—C5—C6—C7177.9 (3)C43—C44—C45—C48179.4 (3)
C5—C6—C7—C80.0 (5)C41—C40—C45—C441.3 (4)
C5—C6—C7—C11176.9 (3)C39—C40—C45—C44178.3 (3)
C6—C7—C8—C90.4 (5)C41—C40—C45—C48179.3 (3)
C11—C7—C8—C9176.5 (3)C39—C40—C45—C481.1 (4)
C5—C4—C9—C81.5 (4)C25—N5—B1—N3118.6 (3)
C3—C4—C9—C8176.3 (3)N6—N5—B1—N367.6 (3)
C5—C4—C9—C12176.2 (3)C25—N5—B1—N1123.4 (3)
C3—C4—C9—C126.0 (4)N6—N5—B1—N150.4 (3)
C7—C8—C9—C41.2 (5)C13—N3—B1—N5124.6 (3)
C7—C8—C9—C12176.5 (3)N4—N3—B1—N550.0 (3)
N4—N3—C13—C140.5 (3)C13—N3—B1—N1117.9 (3)
B1—N3—C13—C14175.6 (3)N4—N3—B1—N167.5 (3)
N3—C13—C14—C150.2 (3)C3—N1—B1—N5122.4 (3)
N3—N4—C15—C140.5 (3)N2—N1—B1—N562.6 (3)
Ti1—N4—C15—C14169.4 (2)C3—N1—B1—N3119.3 (3)
N3—N4—C15—C16179.1 (2)N2—N1—B1—N355.7 (3)
Ti1—N4—C15—C1612.0 (4)C55—C50—C51—C520.3 (6)
C13—C14—C15—N40.2 (3)C49—C50—C51—C52179.8 (4)
C13—C14—C15—C16178.6 (3)C50—C51—C52—C530.6 (7)
N4—C15—C16—C1798.0 (3)C51—C52—C53—C540.8 (7)
C14—C15—C16—C1783.7 (4)C52—C53—C54—C550.2 (6)
N4—C15—C16—C2182.3 (3)C51—C50—C55—C540.9 (6)
C14—C15—C16—C2196.0 (4)C49—C50—C55—C54179.2 (4)
C21—C16—C17—C183.0 (4)C53—C54—C55—C500.7 (6)
 

Subscribe to Acta Crystallographica Section E: Crystallographic Communications

The full text of this article is available to subscribers to the journal.

If you have already registered and are using a computer listed in your registration details, please email support@iucr.org for assistance.

Buy online

You may purchase this article in PDF and/or HTML formats. For purchasers in the European Community who do not have a VAT number, VAT will be added at the local rate. Payments to the IUCr are handled by WorldPay, who will accept payment by credit card in several currencies. To purchase the article, please complete the form below (fields marked * are required), and then click on `Continue'.
E-mail address* 
Repeat e-mail address* 
(for error checking) 

Format*   PDF (US $40)
   HTML (US $40)
   PDF+HTML (US $50)
In order for VAT to be shown for your country javascript needs to be enabled.

VAT number 
(non-UK EC countries only) 
Country* 
 

Terms and conditions of use
Contact us

Follow Acta Cryst. E
Sign up for e-alerts
Follow Acta Cryst. on Twitter
Follow us on facebook
Sign up for RSS feeds