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The title compounds are cadmium bromide and cadmium iodide complexes of the ligand N′-(pyridin-2-yl­methyl­ene)picolinohydrazide. In both compounds, the Cd2+ ion is ligated by one O atom and two N atoms of the tridentate ligand, and by two halide ions. Both have fivefold coordination spheres with a distorted square-pyramidal geometry.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S2056989017005308/su5361sup1.cif
Contains datablocks I, II, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2056989017005308/su5361Isup2.hkl
Contains datablock I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2056989017005308/su5361IIsup3.hkl
Contains datablock II

CCDC references: 1543006; 1543005

Key indicators

  • Single-crystal X-ray study
  • T = 130 K
  • Mean [sigma](C-C) = 0.007 Å
  • Mean [sigma](C-C) = 0.005 Å
  • Disorder in main residue
  • R factor = 0.034
  • wR factor = 0.078
  • Data-to-parameter ratio = 17.2

checkCIF/PLATON results

No syntax errors found



Datablock: I


Alert level C PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.600 3 Report
Alert level G PLAT007_ALERT_5_G Number of Unrefined Donor-H Atoms .............. 2 Report PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L= 0.600 88 Note PLAT933_ALERT_2_G Number of OMIT Records in Embedded .res File ... 2 Note PLAT978_ALERT_2_G Number C-C Bonds with Positive Residual Density. 1 Note
0 ALERT level A = Most likely a serious problem - resolve or explain 0 ALERT level B = A potentially serious problem, consider carefully 1 ALERT level C = Check. Ensure it is not caused by an omission or oversight 4 ALERT level G = General information/check it is not something unexpected 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 2 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 1 ALERT type 5 Informative message, check
Datablock: II
Alert level G PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X) I1A -- Cd1 .. 9.7 s.u. PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X) I2A -- Cd1 .. 6.7 s.u. PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X) Cd1 -- N2 .. 5.2 s.u. PLAT301_ALERT_3_G Main Residue Disorder ..............(Resd 1).. 10 % Note PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L= 0.600 72 Note PLAT978_ALERT_2_G Number C-C Bonds with Positive Residual Density. 2 Note
0 ALERT level A = Most likely a serious problem - resolve or explain 0 ALERT level B = A potentially serious problem, consider carefully 0 ALERT level C = Check. Ensure it is not caused by an omission or oversight 6 ALERT level G = General information/check it is not something unexpected 0 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
checkCIF publication errors
Alert level A PUBL024_ALERT_1_A The number of authors is greater than 5. Please specify the role of each of the co-authors for your paper.
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: CrysAlis PRO (Agilent, 2011) for (I); APEX3 (Bruker, 2016) for (II). Cell refinement: CrysAlis PRO (Agilent, 2011) for (I); SAINT-Plus (Bruker, 2016) for (II). Data reduction: CrysAlis PRO (Agilent, 2011) for (I); SAINT-Plus (Bruker, 2016) for (II). Program(s) used to solve structure: SHELXS2014/7 (Sheldrick, 2008) for (I); SHELXT (Sheldrick, 2015a) for (II). Program(s) used to refine structure: SHELXL2016/6 (Sheldrick, 2015b) for (I); SHELXL2014 (Sheldrick, 2015b) for (II). Molecular graphics: ORTEP-3 for Windows (Farrugia, 2012) for (I); Mercury (Macrae et al., 2008) for (II). Software used to prepare material for publication: WinGX (Farrugia, 2012) and PLATON (Spek, 2009) for (I); SHELXL2014 (Sheldrick, 2015b) for (II).

(I) Dibromido{N-[(pyridin-2-yl-κN)methylidene]picolinohydrazide-κ2N',O}cadmium methanol monosolvate top
Crystal data top
[CdBr2(C12H10N4O)]·CH4OF(000) = 1016
Mr = 530.50Dx = 2.032 Mg m3
Monoclinic, P21/nCu Kα radiation, λ = 1.5418 Å
a = 7.5482 (4) ÅCell parameters from 2435 reflections
b = 15.7571 (8) Åθ = 3.0–74.4°
c = 14.6407 (6) ŵ = 15.59 mm1
β = 95.132 (4)°T = 130 K
V = 1734.35 (15) Å3Prism, light yellow
Z = 40.08 × 0.05 × 0.04 mm
Data collection top
Agilent SuperNova, Dual, Cu at zero, Atlas
diffractometer
3458 independent reflections
Radiation source: SuperNova (Cu) X-ray Source2764 reflections with I > 2σ(I)
Mirror monochromatorRint = 0.038
ω scansθmax = 74.6°, θmin = 4.1°
Absorption correction: multi-scan
(CrysAlis PRO; Agilent, 2011)
h = 99
Tmin = 0.561, Tmax = 1.000k = 1819
6773 measured reflectionsl = 1810
Refinement top
Refinement on F20 restraints
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.034H-atom parameters constrained
wR(F2) = 0.078 w = 1/[σ2(Fo2) + (0.0275P)2]
where P = (Fo2 + 2Fc2)/3
S = 1.02(Δ/σ)max = 0.001
3458 reflectionsΔρmax = 0.63 e Å3
201 parametersΔρmin = 0.76 e Å3
Special details top

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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
C10.3542 (9)0.3896 (4)0.5136 (4)0.0494 (16)
H10.35660.41800.45650.059*
C20.2666 (9)0.4292 (4)0.5819 (4)0.0482 (16)
H20.20580.48140.57080.058*
C30.2712 (8)0.3898 (4)0.6662 (3)0.0376 (12)
H30.21540.41510.71500.045*
C40.3584 (7)0.3128 (3)0.6786 (3)0.0315 (11)
H40.36430.28500.73640.038*
C50.4375 (6)0.2763 (3)0.6056 (3)0.0259 (10)
C60.5190 (6)0.1927 (3)0.6130 (3)0.0257 (9)
H60.52700.16200.66900.031*
C70.7080 (6)0.0589 (3)0.4588 (3)0.0239 (9)
C80.7879 (6)0.0271 (3)0.4567 (3)0.0261 (10)
C90.8393 (6)0.0581 (3)0.3740 (3)0.0311 (11)
H90.82050.02580.31920.037*
C100.9185 (7)0.1374 (4)0.3737 (3)0.0338 (11)
H100.95440.16090.31850.041*
C110.9440 (6)0.1815 (3)0.4546 (3)0.0306 (11)
H111.00050.23540.45660.037*
C120.8857 (7)0.1459 (3)0.5335 (3)0.0321 (11)
H120.90330.17720.58900.039*
C130.2406 (12)0.4864 (5)0.2809 (5)0.083 (3)
H13A0.35930.50020.26310.124*
H13B0.23740.42680.29990.124*
H13C0.21330.52290.33210.124*
N10.4340 (6)0.3153 (3)0.5234 (3)0.0333 (10)
N20.5791 (5)0.1625 (3)0.5414 (2)0.0240 (8)
N30.6507 (5)0.0828 (3)0.5400 (2)0.0265 (8)
H3N0.65890.04950.58840.032*
N40.8071 (5)0.0709 (3)0.5358 (2)0.0267 (8)
O10.6971 (5)0.1057 (2)0.3907 (2)0.0291 (7)
O20.1154 (6)0.4997 (3)0.2070 (2)0.0401 (9)
H2A0.12020.55050.18980.060*
Cd10.57044 (5)0.24361 (2)0.40754 (2)0.02814 (10)
Br10.34115 (7)0.21728 (4)0.27099 (3)0.03309 (13)
Br20.82753 (8)0.34184 (4)0.37807 (4)0.03634 (14)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
C10.081 (5)0.035 (4)0.033 (3)0.020 (3)0.011 (3)0.004 (2)
C20.076 (4)0.028 (3)0.041 (3)0.024 (3)0.012 (3)0.003 (2)
C30.049 (3)0.027 (3)0.038 (3)0.003 (2)0.009 (2)0.011 (2)
C40.042 (3)0.024 (3)0.029 (2)0.004 (2)0.006 (2)0.001 (2)
C50.031 (2)0.021 (3)0.026 (2)0.003 (2)0.0001 (17)0.0046 (18)
C60.031 (2)0.022 (3)0.024 (2)0.003 (2)0.0019 (17)0.0018 (18)
C70.022 (2)0.017 (2)0.032 (2)0.0017 (18)0.0005 (17)0.0006 (19)
C80.026 (2)0.023 (3)0.029 (2)0.0033 (19)0.0015 (17)0.0036 (19)
C90.031 (2)0.032 (3)0.030 (2)0.003 (2)0.0019 (19)0.001 (2)
C100.034 (3)0.030 (3)0.039 (3)0.002 (2)0.008 (2)0.001 (2)
C110.027 (2)0.020 (3)0.045 (3)0.0005 (19)0.003 (2)0.002 (2)
C120.031 (2)0.025 (3)0.039 (2)0.000 (2)0.001 (2)0.003 (2)
C130.123 (8)0.050 (5)0.065 (4)0.023 (5)0.045 (5)0.006 (4)
N10.050 (3)0.025 (2)0.0260 (18)0.004 (2)0.0066 (17)0.0026 (17)
N20.0269 (19)0.023 (2)0.0222 (16)0.0018 (16)0.0007 (14)0.0002 (15)
N30.033 (2)0.021 (2)0.0258 (18)0.0001 (17)0.0004 (15)0.0017 (16)
N40.0272 (19)0.024 (2)0.0295 (18)0.0008 (17)0.0035 (15)0.0002 (16)
O10.0388 (19)0.0215 (19)0.0274 (16)0.0022 (15)0.0046 (13)0.0044 (14)
O20.060 (2)0.032 (2)0.0284 (17)0.0022 (19)0.0041 (16)0.0001 (15)
Cd10.03855 (18)0.0225 (2)0.02370 (15)0.00179 (15)0.00451 (12)0.00180 (13)
Br10.0344 (3)0.0331 (3)0.0313 (2)0.0030 (2)0.00060 (19)0.0069 (2)
Br20.0439 (3)0.0243 (3)0.0413 (3)0.0036 (2)0.0063 (2)0.0008 (2)
Geometric parameters (Å, º) top
C1—N11.319 (7)C9—H90.9500
C1—C21.394 (7)C10—C111.370 (7)
C1—H10.9500C10—H100.9500
C2—C31.378 (8)C11—C121.391 (7)
C2—H20.9500C11—H110.9500
C3—C41.385 (8)C12—N41.324 (7)
C3—H30.9500C12—H120.9500
C4—C51.395 (6)C13—O21.388 (7)
C4—H40.9500C13—H13A0.9800
C5—N11.349 (6)C13—H13B0.9800
C5—C61.453 (7)C13—H13C0.9800
C6—N21.271 (6)N1—Cd12.351 (4)
C6—H60.9500N2—N31.368 (6)
C7—O11.236 (5)N2—Cd12.336 (4)
C7—N31.354 (6)N3—H3N0.8800
C7—C81.485 (7)O1—Cd12.396 (3)
C8—N41.344 (6)O2—H2A0.8400
C8—C91.393 (6)Cd1—Br22.5490 (7)
C9—C101.385 (7)Cd1—Br12.5585 (6)
N1—C1—C2124.1 (5)C12—C11—H11120.6
N1—C1—H1118.0N4—C12—C11123.9 (5)
C2—C1—H1118.0N4—C12—H12118.1
C3—C2—C1117.7 (5)C11—C12—H12118.1
C3—C2—H2121.1O2—C13—H13A109.5
C1—C2—H2121.1O2—C13—H13B109.5
C2—C3—C4119.1 (5)H13A—C13—H13B109.5
C2—C3—H3120.5O2—C13—H13C109.5
C4—C3—H3120.5H13A—C13—H13C109.5
C3—C4—C5119.4 (5)H13B—C13—H13C109.5
C3—C4—H4120.3C1—N1—C5118.3 (4)
C5—C4—H4120.3C1—N1—Cd1125.0 (3)
N1—C5—C4121.3 (5)C5—N1—Cd1116.7 (3)
N1—C5—C6117.0 (4)C6—N2—N3121.8 (4)
C4—C5—C6121.6 (4)C6—N2—Cd1120.1 (3)
N2—C6—C5117.3 (4)N3—N2—Cd1118.1 (3)
N2—C6—H6121.4C7—N3—N2115.3 (4)
C5—C6—H6121.4C7—N3—H3N122.4
O1—C7—N3122.6 (4)N2—N3—H3N122.4
O1—C7—C8121.7 (4)C12—N4—C8116.7 (4)
N3—C7—C8115.7 (4)C7—O1—Cd1117.1 (3)
N4—C8—C9123.5 (5)C13—O2—H2A109.5
N4—C8—C7117.6 (4)N2—Cd1—N168.80 (14)
C9—C8—C7118.9 (4)N2—Cd1—O166.95 (12)
C10—C9—C8118.2 (5)N1—Cd1—O1135.60 (13)
C10—C9—H9120.9N2—Cd1—Br2120.65 (9)
C8—C9—H9120.9N1—Cd1—Br2102.70 (12)
C11—C10—C9118.8 (5)O1—Cd1—Br2102.51 (8)
C11—C10—H10120.6N2—Cd1—Br1122.22 (9)
C9—C10—H10120.6N1—Cd1—Br1109.42 (11)
C10—C11—C12118.9 (5)O1—Cd1—Br191.20 (8)
C10—C11—H11120.6Br2—Cd1—Br1115.99 (2)
N1—C1—C2—C33.2 (11)C2—C1—N1—Cd1176.8 (5)
C1—C2—C3—C41.3 (10)C4—C5—N1—C10.4 (8)
C2—C3—C4—C50.8 (8)C6—C5—N1—C1177.2 (5)
C3—C4—C5—N11.4 (8)C4—C5—N1—Cd1179.2 (4)
C3—C4—C5—C6175.4 (5)C6—C5—N1—Cd12.3 (6)
N1—C5—C6—N20.6 (7)C5—C6—N2—N3176.9 (4)
C4—C5—C6—N2176.2 (5)C5—C6—N2—Cd13.4 (6)
O1—C7—C8—N4174.9 (4)O1—C7—N3—N20.2 (6)
N3—C7—C8—N44.3 (6)C8—C7—N3—N2179.3 (4)
O1—C7—C8—C95.0 (7)C6—N2—N3—C7179.5 (4)
N3—C7—C8—C9175.9 (4)Cd1—N2—N3—C70.8 (5)
N4—C8—C9—C101.7 (7)C11—C12—N4—C81.6 (7)
C7—C8—C9—C10178.1 (4)C9—C8—N4—C122.7 (7)
C8—C9—C10—C110.5 (7)C7—C8—N4—C12177.1 (4)
C9—C10—C11—C121.5 (7)N3—C7—O1—Cd10.5 (6)
C10—C11—C12—N40.5 (8)C8—C7—O1—Cd1178.6 (3)
C2—C1—N1—C52.7 (10)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
N3—H3N···O2i0.881.962.803 (5)161
O2—H2A···Br1ii0.842.703.456 (4)150
C2—H2···Br2iii0.952.903.734 (6)147
C4—H4···Br2iv0.952.913.826 (5)162
C10—H10···Br1v0.952.853.703 (5)149
Symmetry codes: (i) x+1/2, y+1/2, z+1/2; (ii) x+1/2, y+1/2, z+1/2; (iii) x+1, y+1, z+1; (iv) x1/2, y+1/2, z+1/2; (v) x+3/2, y1/2, z+1/2.
(II) Diiodido{N-[(pyridin-2-yl-κN)methylidene]picolinohydrazide-κ2N',O}cadmium top
Crystal data top
[CdI2(C12H10N4O)]F(000) = 1088
Mr = 592.44Dx = 2.409 Mg m3
Monoclinic, P21/nMo Kα radiation, λ = 0.71073 Å
a = 7.5264 (7) ÅCell parameters from 6468 reflections
b = 13.1325 (12) Åθ = 2.5–28.0°
c = 16.5718 (15) ŵ = 5.12 mm1
β = 94.384 (1)°T = 296 K
V = 1633.2 (3) Å3Plate, light yellow
Z = 40.48 × 0.20 × 0.02 mm
Data collection top
Bruker D8 Venture
diffractometer with Photon 100 CMOS detector
3946 independent reflections
Radiation source: fine-focus sealed tube3193 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.023
Detector resolution: 8.3 pixels mm-1θmax = 28.2°, θmin = 2.0°
Sets of exposures each taken over 0.5° ω rotation scansh = 910
Absorption correction: multi-scan
(SADABS; Bruker, 2016)
k = 1717
Tmin = 0.616, Tmax = 0.903l = 2121
3946 measured reflections
Refinement top
Refinement on F20 restraints
Least-squares matrix: fullHydrogen site location: mixed
R[F2 > 2σ(F2)] = 0.023H atoms treated by a mixture of independent and constrained refinement
wR(F2) = 0.058 w = 1/[σ2(Fo2) + (0.0256P)2 + 0.6207P]
where P = (Fo2 + 2Fc2)/3
S = 1.06(Δ/σ)max = 0.001
3946 reflectionsΔρmax = 0.65 e Å3
204 parametersΔρmin = 0.39 e Å3
Special details top

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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
C10.5553 (5)0.3164 (3)0.9481 (2)0.0622 (9)
H10.50270.25250.95060.075*
C20.6695 (5)0.3481 (3)1.0130 (2)0.0691 (10)
H20.69330.30641.05780.083*
C30.7462 (5)0.4426 (3)1.0092 (2)0.0662 (9)
H30.82200.46641.05200.079*
C40.7095 (4)0.5017 (3)0.9414 (2)0.0591 (8)
H40.76090.56570.93760.071*
C50.5948 (4)0.4646 (2)0.87896 (18)0.0481 (7)
C60.5559 (4)0.5222 (2)0.80398 (18)0.0503 (7)
H60.59990.58790.79860.060*
C70.3276 (4)0.4766 (2)0.61592 (18)0.0488 (7)
C80.2989 (4)0.5342 (2)0.53845 (18)0.0498 (7)
C90.2074 (5)0.4925 (3)0.4719 (2)0.0635 (9)
H90.16090.42690.47320.076*
C100.1865 (5)0.5520 (3)0.4020 (2)0.0695 (10)
H100.12300.52710.35580.083*
C110.2590 (5)0.6460 (3)0.4019 (2)0.0692 (10)
H110.24610.68650.35580.083*
C120.3516 (6)0.6809 (3)0.4704 (2)0.0727 (11)
H120.40310.74530.46950.101 (15)*
N10.5174 (3)0.3727 (2)0.88258 (15)0.0496 (6)
N20.4609 (3)0.48064 (19)0.74667 (15)0.0473 (6)
N30.4243 (4)0.5284 (2)0.67483 (16)0.0508 (6)
H3N0.461 (5)0.590 (3)0.668 (2)0.061*
N40.3717 (5)0.6265 (2)0.53900 (18)0.0659 (8)
O10.2696 (3)0.39087 (18)0.62576 (14)0.0592 (6)
Cd10.32992 (3)0.32196 (2)0.76532 (2)0.05080 (8)
I1A0.4779 (3)0.1408 (2)0.7239 (2)0.0549 (3)0.75 (2)
I2A0.0093 (3)0.31832 (13)0.81000 (15)0.0555 (4)0.75 (2)
I1B0.4749 (10)0.1451 (7)0.7364 (9)0.0654 (16)0.25 (2)
I2B0.0012 (11)0.3249 (6)0.8180 (7)0.0787 (18)0.25 (2)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
C10.071 (2)0.060 (2)0.055 (2)0.0027 (17)0.0032 (17)0.0053 (16)
C20.073 (2)0.081 (3)0.053 (2)0.018 (2)0.0004 (17)0.0083 (18)
C30.058 (2)0.088 (3)0.0519 (19)0.0085 (19)0.0055 (15)0.0109 (18)
C40.0529 (18)0.065 (2)0.0587 (19)0.0021 (16)0.0016 (15)0.0105 (16)
C50.0423 (15)0.0520 (18)0.0500 (16)0.0055 (13)0.0039 (12)0.0044 (13)
C60.0490 (17)0.0468 (18)0.0551 (18)0.0015 (13)0.0048 (13)0.0003 (14)
C70.0480 (16)0.0503 (18)0.0485 (16)0.0069 (13)0.0062 (13)0.0016 (13)
C80.0491 (17)0.0503 (17)0.0502 (17)0.0049 (13)0.0059 (13)0.0020 (13)
C90.067 (2)0.065 (2)0.058 (2)0.0120 (17)0.0011 (16)0.0026 (17)
C100.071 (2)0.088 (3)0.0490 (19)0.004 (2)0.0041 (16)0.0038 (18)
C110.075 (2)0.077 (3)0.055 (2)0.006 (2)0.0017 (17)0.0150 (18)
C120.096 (3)0.058 (2)0.063 (2)0.003 (2)0.001 (2)0.0137 (18)
N10.0526 (15)0.0482 (15)0.0478 (14)0.0044 (11)0.0029 (11)0.0017 (11)
N20.0469 (14)0.0479 (15)0.0473 (13)0.0069 (11)0.0043 (11)0.0008 (11)
N30.0601 (16)0.0426 (14)0.0494 (14)0.0027 (12)0.0028 (12)0.0037 (11)
N40.088 (2)0.0536 (18)0.0547 (17)0.0011 (15)0.0024 (15)0.0027 (13)
O10.0695 (15)0.0508 (13)0.0565 (13)0.0077 (11)0.0013 (11)0.0046 (10)
Cd10.05478 (14)0.04400 (13)0.05349 (14)0.00171 (9)0.00328 (10)0.00142 (9)
I1A0.0610 (5)0.0468 (4)0.0568 (7)0.0081 (3)0.0034 (5)0.0055 (4)
I2A0.0516 (5)0.0512 (7)0.0641 (5)0.0071 (3)0.0069 (4)0.0103 (3)
I1B0.0736 (17)0.0486 (12)0.077 (4)0.0009 (11)0.0232 (18)0.0098 (15)
I2B0.065 (2)0.097 (3)0.077 (2)0.0126 (15)0.0233 (17)0.0117 (15)
Geometric parameters (Å, º) top
C1—N11.326 (4)C9—C101.396 (5)
C1—C21.389 (5)C9—H90.9300
C1—H10.9300C10—C111.350 (6)
C2—C31.372 (6)C10—H100.9300
C2—H20.9300C11—C121.365 (6)
C3—C41.376 (5)C11—H110.9300
C3—H30.9300C12—N41.341 (5)
C4—C51.384 (5)C12—H120.9300
C4—H40.9300N1—Cd12.407 (3)
C5—N11.343 (4)N2—N31.355 (4)
C5—C61.465 (4)N2—Cd12.336 (3)
C6—N21.268 (4)N3—H3N0.86 (4)
C6—H60.9300O1—Cd12.493 (2)
C7—O11.223 (4)Cd1—I1B2.626 (10)
C7—N31.355 (4)Cd1—I2B2.687 (6)
C7—C81.492 (4)Cd1—I2A2.7128 (19)
C8—N41.329 (4)Cd1—I1A2.736 (3)
C8—C91.370 (5)
N1—C1—C2123.2 (4)C12—C11—H11120.4
N1—C1—H1118.4N4—C12—C11122.9 (4)
C2—C1—H1118.4N4—C12—H12118.6
C3—C2—C1118.3 (4)C11—C12—H12118.6
C3—C2—H2120.8C1—N1—C5118.1 (3)
C1—C2—H2120.8C1—N1—Cd1125.6 (2)
C2—C3—C4119.2 (3)C5—N1—Cd1116.3 (2)
C2—C3—H3120.4C6—N2—N3121.6 (3)
C4—C3—H3120.4C6—N2—Cd1120.3 (2)
C3—C4—C5119.1 (4)N3—N2—Cd1118.0 (2)
C3—C4—H4120.5N2—N3—C7117.6 (3)
C5—C4—H4120.5N2—N3—H3N120 (2)
N1—C5—C4122.1 (3)C7—N3—H3N122 (2)
N1—C5—C6116.3 (3)C8—N4—C12117.4 (3)
C4—C5—C6121.6 (3)C7—O1—Cd1114.6 (2)
N2—C6—C5118.5 (3)N2—Cd1—N168.43 (9)
N2—C6—H6120.7N2—Cd1—O166.56 (8)
C5—C6—H6120.7N1—Cd1—O1134.63 (8)
O1—C7—N3122.9 (3)N2—Cd1—I1B125.4 (2)
O1—C7—C8123.5 (3)N1—Cd1—I1B99.6 (3)
N3—C7—C8113.6 (3)O1—Cd1—I1B101.6 (3)
N4—C8—C9123.5 (3)N2—Cd1—I2B116.02 (18)
N4—C8—C7115.1 (3)N1—Cd1—I2B103.4 (3)
C9—C8—C7121.4 (3)O1—Cd1—I2B100.9 (2)
C8—C9—C10117.5 (3)I1B—Cd1—I2B118.5 (2)
C8—C9—H9121.3N2—Cd1—I2A117.87 (7)
C10—C9—H9121.3N1—Cd1—I2A106.89 (9)
C11—C10—C9119.5 (4)O1—Cd1—I2A98.69 (7)
C11—C10—H10120.2N2—Cd1—I1A123.94 (9)
C9—C10—H10120.2N1—Cd1—I1A102.63 (9)
C10—C11—C12119.2 (4)O1—Cd1—I1A97.56 (9)
C10—C11—H11120.4I2A—Cd1—I1A117.57 (7)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
N3—H3N···I2Ai0.87 (4)3.04 (4)3.866 (3)161 (3)
Symmetry code: (i) x+1/2, y+1/2, z+3/2.
 

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